============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. PHE 8 1.000 18.824 -21.117 6.536 -99.200 -91.000 PHE 25 1.000 -6.119 -20.305 31.103 -99.200 -91.000 TYR 29 0.840 -6.413 -25.412 30.470 -99.200 -91.000 HIS 43 0.900 -1.004 -28.945 28.017 -99.200 -91.000 PHE 47 1.000 -2.802 -23.361 22.857 -99.200 -91.000 PHE 54 1.000 -8.262 -15.789 31.338 -99.200 -91.000 TYR 58 0.840 -4.801 -12.757 18.402 -99.200 -91.000 HIS 59 0.900 2.441 -8.493 20.412 -99.200 -91.000 TRP 73 1.040 15.820 -2.531 14.645 -99.200 -91.000 TRP6 73 1.020 16.779 -2.185 16.769 -99.200 -91.000 HIS 79 0.900 15.677 -2.767 3.682 -99.200 -91.000 PHE 84 1.000 12.035 -18.219 10.458 -99.200 -91.000 PHE 85 1.000 15.040 -21.336 3.614 -99.200 -91.000 PHE 93 1.000 -4.207 -16.800 14.225 -99.200 -91.000 HIS 105 0.900 12.702 -3.403 5.821 -99.200 -91.000 HIS 109 0.900 12.685 -17.051 0.324 -99.200 -91.000 TYR 110 0.840 7.229 -17.549 6.568 -99.200 -91.000 TYR 111 0.840 5.512 -27.396 2.323 -99.200 -91.000 TYR 142 0.840 11.385 -26.778 6.608 -99.200 -91.000 HIS 147 0.900 11.140 -24.228 2.310 -99.200 -91.000 TRP 154 1.040 21.627 -26.507 -0.328 -99.200 -91.000 TRP6 154 1.020 21.739 -27.048 1.972 -99.200 -91.000 TYR 164 0.840 19.862 -18.988 16.778 -99.200 -91.000 PHE 168 1.000 11.782 -23.336 21.957 -99.200 -91.000 PHE 169 1.000 12.824 -26.750 12.133 -99.200 -91.000 HIS 182 0.900 28.125 -33.509 6.822 -99.200 -91.000 HIS 183 0.900 26.438 -25.659 3.186 -99.200 -91.000 PHE 191 1.000 24.037 -25.696 12.853 -99.200 -91.000 PHE 199 1.000 10.205 -28.157 24.972 -99.200 -91.000 PHE 203 1.000 10.634 -34.564 28.501 -99.200 -91.000 TYR 204 0.840 11.990 -33.238 21.842 -99.200 -91.000 TYR 214 0.840 28.114 -32.317 12.317 -99.200 -91.000 PHE 219 1.000 24.134 -17.917 20.469 -99.200 -91.000 PHE 228 1.000 23.902 -29.931 27.105 -99.200 -91.000 PHE 234 1.000 28.284 -31.139 30.983 -99.200 -91.000 PHE 262 1.000 25.461 -22.265 28.906 -99.200 -91.000 PHE 280 1.000 32.037 -10.866 28.309 -99.200 -91.000 PHE 300 1.000 23.292 -12.293 24.498 -99.200 -91.000 PHE 304 1.000 27.537 -13.765 20.062 -99.200 -91.000 HIS 322 0.900 25.186 -8.187 27.910 -99.200 -91.000 TYR 323 0.840 21.052 -1.002 21.265 -99.200 -91.000 PHE 336 1.000 -5.282 1.396 20.295 -99.200 -91.000 PHE 342 1.000 -21.749 -1.071 23.361 -99.200 -91.000 HIS 343 0.900 -21.466 -7.833 23.256 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i6aA1 SER 3 HA -0.03 -0.07 0.12 -0.75 4.49 3.76 2i6aA1 SER 3 HB2 -0.02 -0.03 0.13 -0.04 3.95 3.98 2i6aA1 SER 3 HB3 -0.03 -0.05 0.07 -0.04 3.93 3.88 2i6aA1 VAL 4 H -0.03 0.30 0.14 -0.55 8.24 8.10 2i6aA1 VAL 4 HA -0.01 0.13 0.92 -0.75 4.13 4.41 2i6aA1 VAL 4 HB -0.01 0.04 0.03 -0.04 2.12 2.15 2i6aA1 VAL 4 HG13 -0.02 -0.00 -0.12 -0.04 0.97 0.78 2i6aA1 VAL 4 HG23 -0.02 0.00 0.06 -0.04 0.95 0.95 2i6aA1 ARG 5 H -0.00 0.00 0.11 -0.55 8.46 8.01 2i6aA1 ARG 5 HA -0.00 0.10 0.57 -0.75 4.34 4.25 2i6aA1 ARG 5 HB2 0.00 -0.10 0.17 -0.04 1.90 1.93 2i6aA1 ARG 5 HB3 -0.00 -0.04 0.06 -0.04 1.80 1.78 2i6aA1 ARG 5 HG2 0.01 0.25 -0.13 -0.04 1.67 1.76 2i6aA1 ARG 5 HG3 0.00 -0.04 0.02 -0.04 1.67 1.61 2i6aA1 ARG 5 HD2 -0.00 0.00 0.23 -0.04 3.22 3.41 2i6aA1 ARG 5 HD3 0.00 0.08 0.03 -0.04 3.22 3.29 2i6aA1 GLU 6 H 0.01 0.01 0.12 -0.55 8.60 8.20 2i6aA1 GLU 6 HA 0.03 0.05 0.41 -0.75 4.29 4.03 2i6aA1 GLU 6 HB2 0.05 0.09 0.06 -0.04 2.09 2.25 2i6aA1 GLU 6 HB3 0.04 0.12 -0.02 -0.04 1.99 2.09 2i6aA1 GLU 6 HG2 0.02 -0.12 0.15 -0.04 2.34 2.35 2i6aA1 GLU 6 HG3 0.03 -0.01 0.01 -0.04 2.34 2.33 2i6aA1 ASN 7 H 0.05 0.30 0.35 -0.55 8.53 8.68 2i6aA1 ASN 7 HA 0.05 -0.05 0.20 -0.75 4.76 4.20 2i6aA1 ASN 7 HB2 0.03 0.24 0.00 -0.04 2.88 3.11 2i6aA1 ASN 7 HB3 0.04 0.01 0.13 -0.04 2.79 2.93 2i6aA1 ASN 7 HD21 0.14 -0.07 -0.03 -0.04 7.03 7.03 2i6aA1 ASN 7 HD22 0.10 -0.03 -0.06 -0.04 7.74 7.71 2i6aA1 ILE 8 H 0.03 0.25 0.01 -0.55 8.25 7.98 2i6aA1 ILE 8 HA 0.02 0.24 0.54 -0.75 4.18 4.22 2i6aA1 ILE 8 HB 0.01 0.18 0.05 -0.04 1.89 2.10 2i6aA1 ILE 8 HG12 0.02 -0.20 0.16 -0.04 1.49 1.42 2i6aA1 ILE 8 HG13 0.01 0.05 0.17 -0.04 1.21 1.40 2i6aA1 ILE 8 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.80 2i6aA1 ILE 8 HD13 -0.00 0.02 0.02 -0.04 0.88 0.88 2i6aA1 LEU 9 H 0.03 0.49 0.09 -0.55 8.37 8.43 2i6aA1 LEU 9 HA 0.05 0.27 0.99 -0.75 4.35 4.91 2i6aA1 LEU 9 HB2 0.01 0.04 -0.08 -0.04 1.64 1.57 2i6aA1 LEU 9 HB3 0.01 -0.15 0.06 -0.04 1.64 1.51 2i6aA1 LEU 9 HG 0.01 0.06 -0.12 -0.04 1.64 1.54 2i6aA1 LEU 9 HD13 -0.01 -0.04 -0.18 -0.04 0.93 0.65 2i6aA1 LEU 9 HD23 0.04 0.03 -0.16 -0.04 0.89 0.76 2i6aA1 PHE 10 H 0.13 0.72 0.38 -0.55 8.34 9.01 2i6aA1 PHE 10 HA -0.12 0.09 1.06 -0.75 4.62 4.90 2i6aA1 PHE 10 HB2 -0.16 0.16 -0.02 -0.04 3.15 3.09 2i6aA1 PHE 10 HB3 -0.10 0.05 0.13 -0.04 3.06 3.09 2i6aA1 PHE 10 HD2 -0.29 -0.00 -0.19 -0.04 7.28 6.75 2i6aA1 PHE 10 HE2 -1.35 -0.05 -0.17 -0.04 7.38 5.76 2i6aA1 PHE 10 HZ -0.28 -0.12 -0.15 -0.04 7.32 6.73 2i6aA1 GLY 11 H -0.94 0.52 0.17 -0.55 8.43 7.63 2i6aA1 GLY 11 HA2 -0.37 0.35 0.94 -0.51 4.01 4.42 2i6aA1 GLY 11 HA3 -0.19 -0.04 0.34 -0.51 4.01 3.62 2i6aA1 MET 12 H -0.40 0.40 0.33 -0.55 8.47 8.25 2i6aA1 MET 12 HA -1.12 0.19 0.77 -0.75 4.52 3.60 2i6aA1 MET 12 HB2 -0.55 0.03 0.11 -0.04 2.15 1.70 2i6aA1 MET 12 HB3 -0.47 0.07 -0.20 -0.04 2.03 1.38 2i6aA1 MET 12 HG2 -0.26 -0.03 -0.01 -0.04 2.63 2.29 2i6aA1 MET 12 HG3 -0.95 -0.04 -0.24 -0.04 2.56 1.29 2i6aA1 MET 12 HE3 0.05 -0.01 -0.11 -0.04 2.10 1.99 2i6aA1 GLY 13 H -0.91 0.63 0.29 -0.55 8.43 7.89 2i6aA1 GLY 13 HA2 -0.90 0.06 0.32 -0.51 4.01 2.98 2i6aA1 GLY 13 HA3 -0.12 -0.16 0.51 -0.51 4.01 3.72 2i6aA1 ASN 14 H 0.14 -0.03 0.08 -0.55 8.53 8.17 2i6aA1 ASN 14 HA 0.18 0.31 0.82 -0.75 4.76 5.31 2i6aA1 ASN 14 HB2 0.09 -0.17 0.14 -0.04 2.88 2.89 2i6aA1 ASN 14 HB3 0.11 0.05 -0.07 -0.04 2.79 2.84 2i6aA1 ASN 14 HD21 0.26 0.27 -0.29 -0.04 7.03 7.21 2i6aA1 ASN 14 HD22 0.11 -0.14 -0.10 -0.04 7.74 7.57 2i6aA1 PRO 15 HA 0.19 0.10 0.37 -0.51 4.44 4.59 2i6aA1 PRO 15 HB2 0.15 -0.01 0.04 -0.04 2.28 2.41 2i6aA1 PRO 15 HB3 0.47 0.08 -0.07 -0.04 2.02 2.46 2i6aA1 PRO 15 HG2 0.30 0.10 -0.25 -0.04 2.03 2.13 2i6aA1 PRO 15 HG3 0.48 0.08 -0.14 -0.04 2.03 2.40 2i6aA1 PRO 15 HD2 0.18 0.12 0.35 -0.04 3.68 4.29 2i6aA1 PRO 15 HD3 0.12 0.55 0.39 -0.04 3.65 4.66 2i6aA1 LEU 16 H 0.04 0.23 0.03 -0.55 8.37 8.13 2i6aA1 LEU 16 HA 0.04 0.32 0.80 -0.75 4.35 4.75 2i6aA1 LEU 16 HB2 -0.01 -0.17 -0.22 -0.04 1.64 1.20 2i6aA1 LEU 16 HB3 0.01 -0.04 -0.35 -0.04 1.64 1.22 2i6aA1 LEU 16 HG 0.02 0.19 -0.21 -0.04 1.64 1.59 2i6aA1 LEU 16 HD13 -0.05 -0.02 -0.25 -0.04 0.93 0.56 2i6aA1 LEU 16 HD23 0.04 0.03 -0.36 -0.04 0.89 0.56 2i6aA1 LEU 17 H 0.01 0.56 0.27 -0.55 8.37 8.66 2i6aA1 LEU 17 HA -0.05 0.12 0.91 -0.75 4.35 4.57 2i6aA1 LEU 17 HB2 -0.15 0.01 -0.05 -0.04 1.64 1.41 2i6aA1 LEU 17 HB3 -0.19 0.01 0.09 -0.04 1.64 1.52 2i6aA1 LEU 17 HG -0.20 0.02 -0.38 -0.04 1.64 1.03 2i6aA1 LEU 17 HD13 -0.10 0.06 -0.29 -0.04 0.93 0.56 2i6aA1 LEU 17 HD23 -1.16 -0.01 -0.10 -0.04 0.89 -0.43 2i6aA1 ASP 18 H -0.01 0.80 0.23 -0.55 8.40 8.87 2i6aA1 ASP 18 HA 0.01 0.10 0.64 -0.75 4.63 4.63 2i6aA1 ASP 18 HB2 0.04 0.06 0.11 -0.04 2.71 2.88 2i6aA1 ASP 18 HB3 -0.00 -0.01 -0.08 -0.04 2.70 2.56 2i6aA1 ILE 19 H 0.01 0.84 0.44 -0.55 8.25 8.99 2i6aA1 ILE 19 HA -0.20 0.32 0.96 -0.75 4.18 4.51 2i6aA1 ILE 19 HB 0.07 -0.06 0.19 -0.04 1.89 2.05 2i6aA1 ILE 19 HG12 0.15 0.05 -0.13 -0.04 1.49 1.52 2i6aA1 ILE 19 HG13 0.07 0.05 -0.24 -0.04 1.21 1.05 2i6aA1 ILE 19 HG23 -0.08 -0.00 -0.11 -0.04 0.93 0.70 2i6aA1 ILE 19 HD13 0.29 -0.02 -0.07 -0.04 0.88 1.04 2i6aA1 SER 20 H -0.16 0.65 0.30 -0.55 8.46 8.71 2i6aA1 SER 20 HA -0.13 0.20 1.25 -0.75 4.49 5.06 2i6aA1 SER 20 HB2 -0.08 0.06 0.04 -0.04 3.95 3.93 2i6aA1 SER 20 HB3 -0.05 -0.09 -0.09 -0.04 3.93 3.65 2i6aA1 ALA 21 H -0.17 0.54 0.34 -0.55 8.40 8.56 2i6aA1 ALA 21 HA -0.10 0.16 0.66 -0.75 4.34 4.29 2i6aA1 ALA 21 HB3 -0.17 0.01 -0.35 -0.04 1.41 0.86 2i6aA1 VAL 22 H -0.08 0.19 0.17 -0.55 8.24 7.98 2i6aA1 VAL 22 HA -0.14 0.13 0.74 -0.75 4.13 4.11 2i6aA1 VAL 22 HB -0.01 0.01 0.18 -0.04 2.12 2.25 2i6aA1 VAL 22 HG13 -0.03 0.01 0.02 -0.04 0.97 0.93 2i6aA1 VAL 22 HG23 -0.04 0.00 0.06 -0.04 0.95 0.94 2i6aA1 VAL 23 H -0.22 0.89 0.41 -0.55 8.24 8.78 2i6aA1 VAL 23 HA -0.44 0.22 0.90 -0.75 4.13 4.05 2i6aA1 VAL 23 HB -0.73 -0.17 0.12 -0.04 2.12 1.30 2i6aA1 VAL 23 HG13 -1.90 0.04 -0.17 -0.04 0.97 -1.10 2i6aA1 VAL 23 HG23 -0.27 0.00 -0.26 -0.04 0.95 0.39 2i6aA1 ASP 24 H 0.08 0.16 0.20 -0.55 8.40 8.29 2i6aA1 ASP 24 HA 0.05 0.28 0.99 -0.75 4.63 5.19 2i6aA1 ASP 24 HB2 0.10 0.01 0.10 -0.04 2.71 2.88 2i6aA1 ASP 24 HB3 0.15 0.15 -0.02 -0.04 2.70 2.93 2i6aA1 LYS 25 H 0.06 0.26 0.17 -0.55 8.42 8.36 2i6aA1 LYS 25 HA 0.07 0.04 0.28 -0.75 4.32 3.96 2i6aA1 LYS 25 HB2 0.04 0.05 0.13 -0.04 1.87 2.05 2i6aA1 LYS 25 HB3 0.05 0.04 0.10 -0.04 1.79 1.94 2i6aA1 LYS 25 HG2 0.04 0.03 -0.09 -0.04 1.46 1.41 2i6aA1 LYS 25 HG3 0.05 -0.03 0.12 -0.04 1.46 1.55 2i6aA1 LYS 25 HD2 0.03 -0.01 0.03 -0.04 1.69 1.70 2i6aA1 LYS 25 HD3 0.03 0.03 0.00 -0.04 1.68 1.70 2i6aA1 LYS 25 HE2 0.03 0.02 -0.00 -0.04 2.99 2.99 2i6aA1 LYS 25 HE3 0.03 -0.00 0.00 -0.04 2.99 2.98 2i6aA1 ASP 26 H 0.13 0.04 -0.64 -0.55 8.40 7.38 2i6aA1 ASP 26 HA 0.08 0.15 0.55 -0.75 4.63 4.66 2i6aA1 ASP 26 HB2 0.14 0.01 0.01 -0.04 2.71 2.83 2i6aA1 ASP 26 HB3 0.08 0.06 0.06 -0.04 2.70 2.87 2i6aA1 PHE 27 H 0.28 0.78 0.05 -0.55 8.34 8.90 2i6aA1 PHE 27 HA 0.19 0.15 0.54 -0.75 4.62 4.75 2i6aA1 PHE 27 HB2 0.18 -0.06 0.15 -0.04 3.15 3.38 2i6aA1 PHE 27 HB3 -0.02 0.02 0.07 -0.04 3.06 3.10 2i6aA1 PHE 27 HD2 0.15 0.00 -0.19 -0.04 7.28 7.20 2i6aA1 PHE 27 HE2 -0.04 0.01 -0.16 -0.04 7.38 7.14 2i6aA1 PHE 27 HZ -0.25 0.17 0.01 -0.04 7.32 7.21 2i6aA1 LEU 28 H 0.21 0.23 -0.12 -0.55 8.37 8.15 2i6aA1 LEU 28 HA 0.15 0.08 0.36 -0.75 4.35 4.18 2i6aA1 LEU 28 HB2 0.09 0.07 -0.07 -0.04 1.64 1.69 2i6aA1 LEU 28 HB3 0.07 0.11 -0.21 -0.04 1.64 1.57 2i6aA1 LEU 28 HG 0.08 -0.02 -0.25 -0.04 1.64 1.40 2i6aA1 LEU 28 HD13 0.03 0.00 -0.24 -0.04 0.93 0.68 2i6aA1 LEU 28 HD23 0.08 0.01 -0.24 -0.04 0.89 0.70 2i6aA1 ASP 29 H 0.09 0.26 -0.45 -0.55 8.40 7.75 2i6aA1 ASP 29 HA 0.04 0.12 0.63 -0.75 4.63 4.66 2i6aA1 ASP 29 HB2 0.04 0.07 0.14 -0.04 2.71 2.91 2i6aA1 ASP 29 HB3 0.01 0.01 0.03 -0.04 2.70 2.71 2i6aA1 LYS 30 H 0.01 0.23 -0.35 -0.55 8.42 7.75 2i6aA1 LYS 30 HA -0.14 0.07 0.36 -0.75 4.32 3.85 2i6aA1 LYS 30 HB2 -0.12 0.08 0.24 -0.04 1.87 2.03 2i6aA1 LYS 30 HB3 -0.59 -0.03 -0.02 -0.04 1.79 1.11 2i6aA1 LYS 30 HG2 -0.11 -0.05 0.04 -0.04 1.46 1.30 2i6aA1 LYS 30 HG3 -0.17 -0.03 0.07 -0.04 1.46 1.29 2i6aA1 LYS 30 HD2 -0.04 -0.11 -0.01 -0.04 1.69 1.49 2i6aA1 LYS 30 HD3 0.01 0.09 0.10 -0.04 1.68 1.84 2i6aA1 LYS 30 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.90 2i6aA1 LYS 30 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.90 2i6aA1 TYR 31 H 0.07 0.08 -0.64 -0.55 8.29 7.25 2i6aA1 TYR 31 HA -0.05 0.20 0.67 -0.75 4.56 4.63 2i6aA1 TYR 31 HB2 -0.11 0.03 0.02 -0.04 3.06 2.97 2i6aA1 TYR 31 HB3 0.07 -0.07 0.05 -0.04 2.98 3.00 2i6aA1 TYR 31 HD2 -0.29 0.28 0.08 -0.04 7.15 7.18 2i6aA1 TYR 31 HE2 -0.41 -0.11 -0.16 -0.04 6.85 6.13 2i6aA1 SER 32 H 0.04 0.06 -0.45 -0.55 8.46 7.56 2i6aA1 SER 32 HA 0.04 0.02 0.33 -0.75 4.49 4.13 2i6aA1 SER 32 HB2 0.04 -0.08 0.20 -0.04 3.95 4.07 2i6aA1 SER 32 HB3 0.01 0.02 -0.00 -0.04 3.93 3.92 2i6aA1 LEU 33 H 0.09 0.82 0.09 -0.55 8.37 8.83 2i6aA1 LEU 33 HA 0.07 0.09 0.45 -0.75 4.35 4.21 2i6aA1 LEU 33 HB2 0.07 -0.08 -0.03 -0.04 1.64 1.56 2i6aA1 LEU 33 HB3 0.03 -0.01 -0.07 -0.04 1.64 1.54 2i6aA1 LEU 33 HG 0.13 -0.01 -0.26 -0.04 1.64 1.46 2i6aA1 LEU 33 HD13 -0.03 -0.02 -0.12 -0.04 0.93 0.73 2i6aA1 LEU 33 HD23 -0.03 0.01 -0.19 -0.04 0.89 0.63 2i6aA1 LYS 34 H 0.04 0.13 0.05 -0.55 8.42 8.08 2i6aA1 LYS 34 HA 0.04 0.23 0.75 -0.75 4.32 4.58 2i6aA1 LYS 34 HB2 0.04 -0.07 -0.05 -0.04 1.87 1.75 2i6aA1 LYS 34 HB3 0.03 -0.00 -0.05 -0.04 1.79 1.73 2i6aA1 LYS 34 HG2 0.04 0.10 -0.13 -0.04 1.46 1.43 2i6aA1 LYS 34 HG3 0.05 0.01 -0.07 -0.04 1.46 1.40 2i6aA1 LYS 34 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 2i6aA1 LYS 34 HD3 0.04 0.04 -0.02 -0.04 1.68 1.69 2i6aA1 LYS 34 HE2 0.07 0.01 -0.01 -0.04 2.99 3.01 2i6aA1 LYS 34 HE3 0.06 -0.04 0.01 -0.04 2.99 2.98 2i6aA1 PRO 35 HA 0.01 0.06 0.21 -0.51 4.44 4.20 2i6aA1 PRO 35 HB2 0.01 0.00 -0.05 -0.04 2.28 2.20 2i6aA1 PRO 35 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 2i6aA1 PRO 35 HG2 0.02 0.01 0.05 -0.04 2.03 2.06 2i6aA1 PRO 35 HG3 0.02 0.07 0.06 -0.04 2.03 2.14 2i6aA1 PRO 35 HD2 0.03 0.11 0.14 -0.04 3.68 3.92 2i6aA1 PRO 35 HD3 0.03 0.20 0.16 -0.04 3.65 3.99 2i6aA1 ASN 36 H 0.02 0.18 -0.30 -0.55 8.53 7.87 2i6aA1 ASN 36 HA 0.01 0.22 0.72 -0.75 4.76 4.96 2i6aA1 ASN 36 HB2 0.01 -0.03 -0.03 -0.04 2.88 2.78 2i6aA1 ASN 36 HB3 0.01 -0.01 0.13 -0.04 2.79 2.88 2i6aA1 ASN 36 HD21 0.00 -0.05 0.06 -0.04 7.03 7.00 2i6aA1 ASN 36 HD22 0.01 -0.03 -0.04 -0.04 7.74 7.64 2i6aA1 ASP 37 H 0.03 0.58 0.41 -0.55 8.40 8.86 2i6aA1 ASP 37 HA 0.06 0.02 0.62 -0.75 4.63 4.58 2i6aA1 ASP 37 HB2 0.05 0.13 -0.43 -0.04 2.71 2.41 2i6aA1 ASP 37 HB3 0.04 0.03 -0.17 -0.04 2.70 2.56 2i6aA1 GLN 38 H 0.14 0.30 0.25 -0.55 8.47 8.61 2i6aA1 GLN 38 HA 0.11 0.24 1.01 -0.75 4.36 4.96 2i6aA1 GLN 38 HB2 0.24 -0.08 0.16 -0.04 2.15 2.43 2i6aA1 GLN 38 HB3 0.36 -0.01 -0.01 -0.04 2.02 2.32 2i6aA1 GLN 38 HG2 0.13 0.03 0.01 -0.04 2.40 2.53 2i6aA1 GLN 38 HG3 0.11 -0.02 -0.31 -0.04 2.39 2.13 2i6aA1 GLN 38 HE21 0.09 0.08 0.09 -0.04 6.97 7.18 2i6aA1 GLN 38 HE22 0.10 -0.06 0.05 -0.04 7.69 7.74 2i6aA1 ILE 39 H 0.08 0.62 0.35 -0.55 8.25 8.75 2i6aA1 ILE 39 HA -0.08 0.05 0.64 -0.75 4.18 4.04 2i6aA1 ILE 39 HB -0.09 -0.00 0.21 -0.04 1.89 1.96 2i6aA1 ILE 39 HG12 -0.08 0.01 -0.07 -0.04 1.49 1.31 2i6aA1 ILE 39 HG13 -0.14 0.06 -0.45 -0.04 1.21 0.64 2i6aA1 ILE 39 HG23 0.08 0.04 -0.26 -0.04 0.93 0.75 2i6aA1 ILE 39 HD13 -0.05 0.01 -0.09 -0.04 0.88 0.71 2i6aA1 LEU 40 H -0.45 0.18 0.19 -0.55 8.37 7.74 2i6aA1 LEU 40 HA -0.06 0.08 1.06 -0.75 4.35 4.67 2i6aA1 LEU 40 HB2 -0.17 0.04 0.10 -0.04 1.64 1.57 2i6aA1 LEU 40 HB3 -0.04 0.09 0.13 -0.04 1.64 1.79 2i6aA1 LEU 40 HG -0.52 -0.08 -0.00 -0.04 1.64 1.00 2i6aA1 LEU 40 HD13 0.09 0.02 0.01 -0.04 0.93 1.01 2i6aA1 LEU 40 HD23 0.14 -0.02 -0.07 -0.04 0.89 0.90 2i6aA1 ALA 41 H 0.02 0.63 0.29 -0.55 8.40 8.80 2i6aA1 ALA 41 HA 0.05 -0.00 0.42 -0.75 4.34 4.06 2i6aA1 ALA 41 HB3 0.14 -0.01 -0.02 -0.04 1.41 1.47 2i6aA1 GLU 42 H 1.00 0.11 0.17 -0.55 8.60 9.34 2i6aA1 GLU 42 HA 0.07 0.26 0.86 -0.75 4.29 4.73 2i6aA1 GLU 42 HB2 -0.06 -0.14 0.06 -0.04 2.09 1.91 2i6aA1 GLU 42 HB3 0.01 0.05 0.17 -0.04 1.99 2.18 2i6aA1 GLU 42 HG2 0.26 0.01 -0.02 -0.04 2.34 2.55 2i6aA1 GLU 42 HG3 0.16 0.05 0.02 -0.04 2.34 2.53 2i6aA1 ASP 43 H -0.01 0.24 0.17 -0.55 8.40 8.26 2i6aA1 ASP 43 HA 0.02 0.07 0.37 -0.75 4.63 4.34 2i6aA1 ASP 43 HB2 -0.02 0.01 0.18 -0.04 2.71 2.84 2i6aA1 ASP 43 HB3 -0.02 0.07 -0.02 -0.04 2.70 2.69 2i6aA1 LYS 44 H -0.15 0.08 -0.30 -0.55 8.42 7.50 2i6aA1 LYS 44 HA -0.07 0.15 0.55 -0.75 4.32 4.19 2i6aA1 LYS 44 HB2 -0.24 0.12 0.10 -0.04 1.87 1.80 2i6aA1 LYS 44 HB3 -0.13 0.05 0.09 -0.04 1.79 1.75 2i6aA1 LYS 44 HG2 -0.20 -0.18 0.02 -0.04 1.46 1.06 2i6aA1 LYS 44 HG3 -0.67 0.00 -0.12 -0.04 1.46 0.64 2i6aA1 LYS 44 HD2 -0.10 0.01 0.01 -0.04 1.69 1.57 2i6aA1 LYS 44 HD3 -0.10 -0.02 0.00 -0.04 1.68 1.52 2i6aA1 LYS 44 HE2 -0.13 0.04 -0.02 -0.04 2.99 2.84 2i6aA1 LYS 44 HE3 -0.06 0.02 -0.01 -0.04 2.99 2.90 2i6aA1 HIS 45 H 0.04 0.39 -0.58 -0.55 8.41 7.71 2i6aA1 HIS 45 HA 0.22 0.27 0.96 -0.75 4.63 5.33 2i6aA1 HIS 45 HB2 0.16 0.10 0.04 -0.04 3.26 3.53 2i6aA1 HIS 45 HB3 0.15 -0.04 0.02 -0.04 3.20 3.29 2i6aA1 HIS 45 HD2 0.11 0.05 -0.04 -0.04 6.97 7.04 2i6aA1 HIS 45 HE1 0.02 0.07 -0.03 -0.04 7.75 7.76 2i6aA1 LYS 46 H 0.15 0.28 0.03 -0.55 8.42 8.33 2i6aA1 LYS 46 HA 0.18 0.02 0.37 -0.75 4.32 4.13 2i6aA1 LYS 46 HB2 0.09 0.15 0.18 -0.04 1.87 2.25 2i6aA1 LYS 46 HB3 0.09 0.03 0.00 -0.04 1.79 1.87 2i6aA1 LYS 46 HG2 0.04 -0.03 0.08 -0.04 1.46 1.51 2i6aA1 LYS 46 HG3 0.06 -0.00 0.10 -0.04 1.46 1.58 2i6aA1 LYS 46 HD2 0.04 0.03 0.04 -0.04 1.69 1.76 2i6aA1 LYS 46 HD3 0.03 -0.00 0.03 -0.04 1.68 1.70 2i6aA1 LYS 46 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 2i6aA1 LYS 46 HE3 0.02 -0.04 0.06 -0.04 2.99 2.98 2i6aA1 GLU 47 H 0.21 0.17 -0.55 -0.55 8.60 7.88 2i6aA1 GLU 47 HA 0.17 0.05 0.36 -0.75 4.29 4.10 2i6aA1 GLU 47 HB2 0.11 0.01 -0.00 -0.04 2.09 2.17 2i6aA1 GLU 47 HB3 0.25 0.11 -0.11 -0.04 1.99 2.20 2i6aA1 GLU 47 HG2 0.17 -0.04 0.04 -0.04 2.34 2.47 2i6aA1 GLU 47 HG3 0.10 -0.01 0.03 -0.04 2.34 2.42 2i6aA1 LEU 48 H 0.20 0.93 -0.27 -0.55 8.37 8.68 2i6aA1 LEU 48 HA -0.54 0.10 0.53 -0.75 4.35 3.69 2i6aA1 LEU 48 HB2 -1.84 0.03 0.07 -0.04 1.64 -0.14 2i6aA1 LEU 48 HB3 -0.29 0.22 0.16 -0.04 1.64 1.69 2i6aA1 LEU 48 HG -0.64 -0.03 0.00 -0.04 1.64 0.93 2i6aA1 LEU 48 HD13 -0.50 -0.00 -0.05 -0.04 0.93 0.33 2i6aA1 LEU 48 HD23 -0.93 -0.02 -0.36 -0.04 0.89 -0.45 2i6aA1 PHE 49 H 0.35 0.32 -0.16 -0.55 8.34 8.30 2i6aA1 PHE 49 HA 0.06 0.13 0.63 -0.75 4.62 4.68 2i6aA1 PHE 49 HB2 0.06 0.10 0.11 -0.04 3.15 3.38 2i6aA1 PHE 49 HB3 0.07 0.00 -0.00 -0.04 3.06 3.10 2i6aA1 PHE 49 HD2 0.04 0.08 -0.06 -0.04 7.28 7.30 2i6aA1 PHE 49 HE2 -0.00 -0.07 -0.16 -0.04 7.38 7.11 2i6aA1 PHE 49 HZ -0.04 0.08 -0.23 -0.04 7.32 7.09 2i6aA1 ASP 50 H 0.22 0.23 -0.04 -0.55 8.40 8.26 2i6aA1 ASP 50 HA 0.16 0.07 0.33 -0.75 4.63 4.43 2i6aA1 ASP 50 HB2 0.14 0.02 0.11 -0.04 2.71 2.94 2i6aA1 ASP 50 HB3 0.11 0.04 -0.05 -0.04 2.70 2.77 2i6aA1 GLU 51 H 0.18 0.33 -0.29 -0.55 8.60 8.28 2i6aA1 GLU 51 HA 0.17 0.08 0.44 -0.75 4.29 4.23 2i6aA1 GLU 51 HB2 0.20 -0.00 0.06 -0.04 2.09 2.31 2i6aA1 GLU 51 HB3 0.20 0.10 0.10 -0.04 1.99 2.35 2i6aA1 GLU 51 HG2 0.31 0.06 -0.05 -0.04 2.34 2.62 2i6aA1 GLU 51 HG3 0.65 -0.03 -0.37 -0.04 2.34 2.55 2i6aA1 LEU 52 H 0.22 0.25 -0.48 -0.55 8.37 7.82 2i6aA1 LEU 52 HA 0.21 0.03 0.42 -0.75 4.35 4.26 2i6aA1 LEU 52 HB2 0.07 0.13 0.13 -0.04 1.64 1.93 2i6aA1 LEU 52 HB3 0.04 0.12 0.18 -0.04 1.64 1.94 2i6aA1 LEU 52 HG -0.08 0.01 -0.34 -0.04 1.64 1.18 2i6aA1 LEU 52 HD13 -0.49 -0.02 -0.12 -0.04 0.93 0.26 2i6aA1 LEU 52 HD23 -0.16 0.00 -0.05 -0.04 0.89 0.65 2i6aA1 VAL 53 H 0.14 0.38 -0.11 -0.55 8.24 8.10 2i6aA1 VAL 53 HA 0.08 0.06 0.39 -0.75 4.13 3.91 2i6aA1 VAL 53 HB 0.14 0.07 0.03 -0.04 2.12 2.32 2i6aA1 VAL 53 HG13 0.17 -0.01 0.02 -0.04 0.97 1.11 2i6aA1 VAL 53 HG23 0.17 0.05 0.03 -0.04 0.95 1.15 2i6aA1 LYS 54 H 0.13 0.20 -0.26 -0.55 8.42 7.94 2i6aA1 LYS 54 HA 0.07 0.12 0.67 -0.75 4.32 4.43 2i6aA1 LYS 54 HB2 0.09 -0.03 0.07 -0.04 1.87 1.96 2i6aA1 LYS 54 HB3 0.05 -0.03 0.04 -0.04 1.79 1.81 2i6aA1 LYS 54 HG2 0.07 -0.03 0.00 -0.04 1.46 1.46 2i6aA1 LYS 54 HG3 0.10 0.12 0.05 -0.04 1.46 1.68 2i6aA1 LYS 54 HD2 0.09 -0.05 -0.23 -0.04 1.69 1.46 2i6aA1 LYS 54 HD3 0.06 -0.02 -0.05 -0.04 1.68 1.64 2i6aA1 LYS 54 HE2 0.06 -0.02 -0.04 -0.04 2.99 2.95 2i6aA1 LYS 54 HE3 0.06 0.00 -0.02 -0.04 2.99 3.00 2i6aA1 LYS 55 H 0.12 0.44 -0.15 -0.55 8.42 8.27 2i6aA1 LYS 55 HA -0.12 0.22 0.95 -0.75 4.32 4.61 2i6aA1 LYS 55 HB2 -0.02 0.21 0.10 -0.04 1.87 2.12 2i6aA1 LYS 55 HB3 -0.61 -0.10 0.13 -0.04 1.79 1.17 2i6aA1 LYS 55 HG2 -0.08 0.00 0.00 -0.04 1.46 1.34 2i6aA1 LYS 55 HG3 0.02 -0.06 -0.07 -0.04 1.46 1.31 2i6aA1 LYS 55 HD2 0.17 0.00 -0.01 -0.04 1.69 1.82 2i6aA1 LYS 55 HD3 -0.01 -0.05 0.00 -0.04 1.68 1.59 2i6aA1 LYS 55 HE2 0.10 -0.03 -0.01 -0.04 2.99 3.01 2i6aA1 LYS 55 HE3 0.07 -0.03 -0.01 -0.04 2.99 2.97 2i6aA1 PHE 56 H 0.12 0.31 -0.18 -0.55 8.34 8.03 2i6aA1 PHE 56 HA -0.05 0.16 0.76 -0.75 4.62 4.74 2i6aA1 PHE 56 HB2 -0.15 0.09 -0.02 -0.04 3.15 3.02 2i6aA1 PHE 56 HB3 -0.13 -0.08 0.09 -0.04 3.06 2.90 2i6aA1 PHE 56 HD2 -0.14 0.15 0.09 -0.04 7.28 7.34 2i6aA1 PHE 56 HE2 -0.00 -0.08 0.01 -0.04 7.38 7.27 2i6aA1 PHE 56 HZ 0.05 -0.13 0.04 -0.04 7.32 7.23 2i6aA1 LYS 57 H 0.12 0.14 0.10 -0.55 8.42 8.23 2i6aA1 LYS 57 HA 0.02 0.21 0.78 -0.75 4.32 4.57 2i6aA1 LYS 57 HB2 0.03 -0.05 0.23 -0.04 1.87 2.03 2i6aA1 LYS 57 HB3 0.00 -0.00 0.21 -0.04 1.79 1.95 2i6aA1 LYS 57 HG2 0.01 0.06 0.04 -0.04 1.46 1.52 2i6aA1 LYS 57 HG3 0.01 0.01 -0.04 -0.04 1.46 1.40 2i6aA1 LYS 57 HD2 0.00 -0.05 0.05 -0.04 1.69 1.66 2i6aA1 LYS 57 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 2i6aA1 LYS 57 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 2i6aA1 LYS 57 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 2i6aA1 VAL 58 H -0.02 0.36 -0.02 -0.55 8.24 8.01 2i6aA1 VAL 58 HA -0.13 0.25 0.53 -0.75 4.13 4.02 2i6aA1 VAL 58 HB -0.08 0.04 -0.16 -0.04 2.12 1.87 2i6aA1 VAL 58 HG13 -0.17 0.00 -0.09 -0.04 0.97 0.67 2i6aA1 VAL 58 HG23 -0.30 -0.02 -0.21 -0.04 0.95 0.37 2i6aA1 GLU 59 H -0.24 0.56 0.41 -0.55 8.60 8.80 2i6aA1 GLU 59 HA -0.28 0.19 0.88 -0.75 4.29 4.32 2i6aA1 GLU 59 HB2 -0.06 -0.01 0.10 -0.04 2.09 2.08 2i6aA1 GLU 59 HB3 -0.14 -0.01 -0.03 -0.04 1.99 1.76 2i6aA1 GLU 59 HG2 -0.04 0.05 -0.02 -0.04 2.34 2.28 2i6aA1 GLU 59 HG3 -0.05 0.13 -0.26 -0.04 2.34 2.11 2i6aA1 TYR 60 H -0.19 0.20 0.15 -0.55 8.29 7.91 2i6aA1 TYR 60 HA -0.18 0.41 1.08 -0.75 4.56 5.12 2i6aA1 TYR 60 HB2 -0.21 0.01 0.10 -0.04 3.06 2.92 2i6aA1 TYR 60 HB3 -0.28 -0.04 -0.09 -0.04 2.98 2.53 2i6aA1 TYR 60 HD2 -0.20 0.02 -0.08 -0.04 7.15 6.85 2i6aA1 TYR 60 HE2 0.00 0.01 -0.08 -0.04 6.85 6.75 2i6aA1 HIS 61 H -0.01 0.55 0.27 -0.55 8.41 8.68 2i6aA1 HIS 61 HA -0.04 0.17 0.88 -0.75 4.63 4.88 2i6aA1 HIS 61 HB2 -0.06 -0.09 -0.00 -0.04 3.26 3.06 2i6aA1 HIS 61 HB3 -0.07 0.12 -0.08 -0.04 3.20 3.13 2i6aA1 HIS 61 HD2 -0.08 -0.02 -0.24 -0.04 6.97 6.58 2i6aA1 HIS 61 HE1 -0.05 0.02 0.01 -0.04 7.75 7.69 2i6aA1 ALA 62 H -0.00 0.19 0.11 -0.55 8.40 8.15 2i6aA1 ALA 62 HA -0.04 -0.02 0.47 -0.75 4.34 3.99 2i6aA1 ALA 62 HB3 -0.04 0.03 0.08 -0.04 1.41 1.44 2i6aA1 GLY 63 H -0.03 0.71 0.46 -0.55 8.43 9.02 2i6aA1 GLY 63 HA2 -0.05 0.20 0.73 -0.51 4.01 4.38 2i6aA1 GLY 63 HA3 -0.03 -0.17 0.26 -0.51 4.01 3.56 2i6aA1 GLY 64 H -0.03 0.05 -0.07 -0.55 8.43 7.83 2i6aA1 GLY 64 HA2 -0.02 -0.02 0.41 -0.51 4.01 3.87 2i6aA1 GLY 64 HA3 0.01 0.26 0.81 -0.51 4.01 4.59 2i6aA1 SER 65 H 0.02 0.12 0.10 -0.55 8.46 8.15 2i6aA1 SER 65 HA 0.06 0.15 0.43 -0.75 4.49 4.38 2i6aA1 SER 65 HB2 0.30 0.07 0.09 -0.04 3.95 4.37 2i6aA1 SER 65 HB3 0.40 -0.09 0.17 -0.04 3.93 4.36 2i6aA1 THR 66 H 0.12 0.02 -0.03 -0.55 8.28 7.85 2i6aA1 THR 66 HA 0.18 0.09 0.27 -0.75 4.39 4.18 2i6aA1 THR 66 HB 0.14 -0.07 -0.07 -0.04 4.32 4.28 2i6aA1 THR 66 HG23 0.10 0.10 -0.22 -0.04 1.22 1.16 2i6aA1 GLN 67 H -0.08 -0.05 -0.58 -0.55 8.47 7.21 2i6aA1 GLN 67 HA -1.05 0.08 0.22 -0.75 4.36 2.86 2i6aA1 GLN 67 HB2 -0.39 -0.17 -0.08 -0.04 2.15 1.47 2i6aA1 GLN 67 HB3 -0.29 0.21 -0.17 -0.04 2.02 1.73 2i6aA1 GLN 67 HG2 -0.66 0.03 -0.14 -0.04 2.40 1.59 2i6aA1 GLN 67 HG3 -2.31 -0.04 -0.16 -0.04 2.39 -0.16 2i6aA1 GLN 67 HE21 -0.02 -0.10 -0.02 -0.04 6.97 6.79 2i6aA1 GLN 67 HE22 -0.12 0.37 0.13 -0.04 7.69 8.04 2i6aA1 ASN 68 H -0.11 0.49 -0.25 -0.55 8.53 8.11 2i6aA1 ASN 68 HA -0.13 0.07 0.23 -0.75 4.76 4.17 2i6aA1 ASN 68 HB2 -0.04 0.02 0.06 -0.04 2.88 2.88 2i6aA1 ASN 68 HB3 -0.08 -0.00 -0.11 -0.04 2.79 2.56 2i6aA1 ASN 68 HD21 -0.04 -0.16 -0.18 -0.04 7.03 6.61 2i6aA1 ASN 68 HD22 -0.02 -0.12 -0.14 -0.04 7.74 7.42 2i6aA1 SER 69 H -0.03 0.38 -0.23 -0.55 8.46 8.03 2i6aA1 SER 69 HA -0.09 0.07 0.46 -0.75 4.49 4.17 2i6aA1 SER 69 HB2 0.05 0.06 0.06 -0.04 3.95 4.07 2i6aA1 SER 69 HB3 -0.22 0.00 -0.10 -0.04 3.93 3.57 2i6aA1 ILE 70 H -0.06 0.56 -0.17 -0.55 8.25 8.03 2i6aA1 ILE 70 HA -0.04 -0.02 0.17 -0.75 4.18 3.53 2i6aA1 ILE 70 HB -0.20 0.06 0.07 -0.04 1.89 1.78 2i6aA1 ILE 70 HG12 0.05 -0.01 -0.03 -0.04 1.49 1.46 2i6aA1 ILE 70 HG13 0.10 -0.06 -0.09 -0.04 1.21 1.11 2i6aA1 ILE 70 HG23 -0.04 0.00 -0.29 -0.04 0.93 0.56 2i6aA1 ILE 70 HD13 -0.02 0.02 -0.19 -0.04 0.88 0.65 2i6aA1 LYS 71 H -0.13 0.51 -0.27 -0.55 8.42 7.98 2i6aA1 LYS 71 HA -0.04 0.04 0.26 -0.75 4.32 3.83 2i6aA1 LYS 71 HB2 -0.11 0.06 0.06 -0.04 1.87 1.83 2i6aA1 LYS 71 HB3 -0.09 -0.00 -0.03 -0.04 1.79 1.63 2i6aA1 LYS 71 HG2 -0.13 -0.04 -0.07 -0.04 1.46 1.17 2i6aA1 LYS 71 HG3 -0.19 0.19 -0.15 -0.04 1.46 1.26 2i6aA1 LYS 71 HD2 -0.12 -0.05 -0.15 -0.04 1.69 1.33 2i6aA1 LYS 71 HD3 -0.10 0.06 -0.08 -0.04 1.68 1.52 2i6aA1 LYS 71 HE2 -0.08 0.12 -0.31 -0.04 2.99 2.68 2i6aA1 LYS 71 HE3 -0.14 -0.04 -0.17 -0.04 2.99 2.60 2i6aA1 VAL 72 H -0.06 0.59 -0.09 -0.55 8.24 8.13 2i6aA1 VAL 72 HA 0.02 0.03 0.51 -0.75 4.13 3.93 2i6aA1 VAL 72 HB -0.05 0.00 0.24 -0.04 2.12 2.27 2i6aA1 VAL 72 HG13 0.04 -0.01 -0.05 -0.04 0.97 0.91 2i6aA1 VAL 72 HG23 -0.13 0.01 0.03 -0.04 0.95 0.82 2i6aA1 ALA 73 H -0.01 0.71 -0.01 -0.55 8.40 8.54 2i6aA1 ALA 73 HA 0.02 0.06 0.31 -0.75 4.34 3.98 2i6aA1 ALA 73 HB3 -0.03 -0.00 -0.01 -0.04 1.41 1.33 2i6aA1 GLN 74 H 0.04 0.64 -0.04 -0.55 8.47 8.56 2i6aA1 GLN 74 HA 0.06 -0.04 0.33 -0.75 4.36 3.96 2i6aA1 GLN 74 HB2 0.05 -0.17 0.08 -0.04 2.15 2.07 2i6aA1 GLN 74 HB3 0.06 0.12 0.09 -0.04 2.02 2.25 2i6aA1 GLN 74 HG2 0.10 0.04 -0.24 -0.04 2.40 2.26 2i6aA1 GLN 74 HG3 0.16 0.11 -0.20 -0.04 2.39 2.42 2i6aA1 GLN 74 HE21 0.13 0.31 -0.06 -0.04 6.97 7.32 2i6aA1 GLN 74 HE22 0.20 0.09 -0.04 -0.04 7.69 7.90 2i6aA1 TRP 75 H 0.26 0.42 -0.38 -0.55 7.97 7.73 2i6aA1 TRP 75 HA 0.04 0.03 0.43 -0.75 4.62 4.37 2i6aA1 TRP 75 HB2 -0.01 0.03 0.17 -0.04 3.23 3.38 2i6aA1 TRP 75 HB3 -0.01 0.16 0.26 -0.04 3.23 3.60 2i6aA1 TRP 75 HD1 0.03 0.04 0.04 -0.04 7.22 7.29 2i6aA1 TRP 75 HE1 0.03 -0.04 -0.02 -0.04 10.20 10.13 2i6aA1 TRP 75 HE3 0.01 0.07 0.01 -0.04 7.59 7.64 2i6aA1 TRP 75 HZ2 0.04 -0.02 -0.04 -0.04 7.44 7.37 2i6aA1 TRP 75 HZ3 0.02 -0.07 -0.01 -0.04 7.13 7.02 2i6aA1 TRP 75 HH2 0.03 -0.04 -0.04 -0.04 7.19 7.10 2i6aA1 MET 76 H 0.29 0.57 0.03 -0.55 8.47 8.81 2i6aA1 MET 76 HA -0.30 -0.06 0.33 -0.75 4.52 3.74 2i6aA1 MET 76 HB2 0.04 0.10 0.17 -0.04 2.15 2.42 2i6aA1 MET 76 HB3 -0.03 -0.07 0.01 -0.04 2.03 1.90 2i6aA1 MET 76 HG2 0.42 0.11 0.05 -0.04 2.63 3.17 2i6aA1 MET 76 HG3 0.14 -0.12 -0.07 -0.04 2.56 2.47 2i6aA1 MET 76 HE3 0.09 0.01 0.04 -0.04 2.10 2.19 2i6aA1 ILE 77 H 0.00 0.71 -0.05 -0.55 8.25 8.37 2i6aA1 ILE 77 HA -0.06 -0.02 0.42 -0.75 4.18 3.77 2i6aA1 ILE 77 HB 0.02 0.00 0.08 -0.04 1.89 1.94 2i6aA1 ILE 77 HG12 -0.03 0.03 0.03 -0.04 1.49 1.48 2i6aA1 ILE 77 HG13 -0.02 -0.03 0.02 -0.04 1.21 1.14 2i6aA1 ILE 77 HG23 -0.01 -0.02 -0.26 -0.04 0.93 0.60 2i6aA1 ILE 77 HD13 0.00 -0.04 -0.18 -0.04 0.88 0.63 2i6aA1 GLN 78 H -0.00 0.76 -0.19 -0.55 8.47 8.50 2i6aA1 GLN 78 HA 0.02 -0.02 0.39 -0.75 4.36 3.99 2i6aA1 GLN 78 HB2 -0.22 0.19 -0.16 -0.04 2.15 1.92 2i6aA1 GLN 78 HB3 -0.12 0.06 0.07 -0.04 2.02 1.98 2i6aA1 GLN 78 HG2 -0.14 -0.11 -0.01 -0.04 2.40 2.10 2i6aA1 GLN 78 HG3 -0.07 -0.03 -0.08 -0.04 2.39 2.16 2i6aA1 GLN 78 HE21 0.14 -0.07 0.03 -0.04 6.97 7.03 2i6aA1 GLN 78 HE22 0.05 0.02 0.04 -0.04 7.69 7.76 2i6aA1 GLN 79 H -0.06 1.29 0.38 -0.55 8.47 9.54 2i6aA1 GLN 79 HA -0.09 -0.11 0.23 -0.75 4.36 3.65 2i6aA1 GLN 79 HB2 -0.06 0.10 0.23 -0.04 2.15 2.38 2i6aA1 GLN 79 HB3 -0.06 0.03 0.16 -0.04 2.02 2.12 2i6aA1 GLN 79 HG2 -0.06 0.02 0.06 -0.04 2.40 2.38 2i6aA1 GLN 79 HG3 -0.08 -0.10 0.04 -0.04 2.39 2.21 2i6aA1 GLN 79 HE21 -0.07 -0.07 0.07 -0.04 6.97 6.85 2i6aA1 GLN 79 HE22 -0.06 0.05 0.07 -0.04 7.69 7.71 2i6aA1 PRO 80 HA -0.13 -0.01 0.72 -0.51 4.44 4.51 2i6aA1 PRO 80 HB2 -0.01 0.06 -0.09 -0.04 2.28 2.20 2i6aA1 PRO 80 HB3 -0.04 -0.06 0.10 -0.04 2.02 1.98 2i6aA1 PRO 80 HG2 -0.01 -0.01 -0.03 -0.04 2.03 1.94 2i6aA1 PRO 80 HG3 -0.03 0.27 0.19 -0.04 2.03 2.42 2i6aA1 PRO 80 HD2 -0.02 0.02 0.04 -0.04 3.68 3.68 2i6aA1 PRO 80 HD3 -0.04 0.08 0.21 -0.04 3.65 3.86 2i6aA1 HIS 81 H -0.16 0.04 0.18 -0.55 8.41 7.92 2i6aA1 HIS 81 HA -0.01 0.14 0.46 -0.75 4.63 4.46 2i6aA1 HIS 81 HB2 -0.03 -0.08 0.09 -0.04 3.26 3.20 2i6aA1 HIS 81 HB3 0.02 0.00 0.08 -0.04 3.20 3.26 2i6aA1 HIS 81 HD2 -0.12 -0.08 0.04 -0.04 6.97 6.77 2i6aA1 HIS 81 HE1 -0.45 0.02 0.02 -0.04 7.75 7.30 2i6aA1 LYS 82 H 0.14 0.73 0.33 -0.55 8.42 9.07 2i6aA1 LYS 82 HA 0.08 -0.02 0.41 -0.75 4.32 4.03 2i6aA1 LYS 82 HB2 0.09 0.14 0.04 -0.04 1.87 2.09 2i6aA1 LYS 82 HB3 0.09 -0.07 0.15 -0.04 1.79 1.92 2i6aA1 LYS 82 HG2 0.08 0.04 -0.28 -0.04 1.46 1.26 2i6aA1 LYS 82 HG3 0.12 -0.05 -0.31 -0.04 1.46 1.18 2i6aA1 LYS 82 HD2 0.09 0.01 -0.07 -0.04 1.69 1.68 2i6aA1 LYS 82 HD3 0.08 -0.04 -0.03 -0.04 1.68 1.64 2i6aA1 LYS 82 HE2 0.06 0.02 -0.06 -0.04 2.99 2.97 2i6aA1 LYS 82 HE3 0.09 0.00 -0.07 -0.04 2.99 2.97 2i6aA1 ALA 83 H 0.07 0.23 -0.13 -0.55 8.40 8.02 2i6aA1 ALA 83 HA 0.03 0.07 0.55 -0.75 4.34 4.24 2i6aA1 ALA 83 HB3 0.03 0.08 0.02 -0.04 1.41 1.50 2i6aA1 ALA 84 H 0.04 0.09 0.01 -0.55 8.40 7.99 2i6aA1 ALA 84 HA 0.01 0.29 0.82 -0.75 4.34 4.71 2i6aA1 ALA 84 HB3 0.01 -0.01 -0.01 -0.04 1.41 1.36 2i6aA1 THR 85 H -0.02 0.74 0.39 -0.55 8.28 8.83 2i6aA1 THR 85 HA 0.04 0.22 0.79 -0.75 4.39 4.70 2i6aA1 THR 85 HB 0.03 -0.02 0.20 -0.04 4.32 4.50 2i6aA1 THR 85 HG23 -0.07 0.01 -0.08 -0.04 1.22 1.03 2i6aA1 PHE 86 H 0.03 0.43 0.14 -0.55 8.34 8.39 2i6aA1 PHE 86 HA -0.52 0.63 0.80 -0.75 4.62 4.78 2i6aA1 PHE 86 HB2 -0.19 0.06 -0.29 -0.04 3.15 2.68 2i6aA1 PHE 86 HB3 -0.18 -0.06 -0.12 -0.04 3.06 2.66 2i6aA1 PHE 86 HD2 -0.25 0.02 -0.34 -0.04 7.28 6.66 2i6aA1 PHE 86 HE2 -0.00 -0.13 -0.40 -0.04 7.38 6.81 2i6aA1 PHE 86 HZ -0.06 -0.19 -0.44 -0.04 7.32 6.59 2i6aA1 PHE 87 H -0.90 0.38 0.44 -0.55 8.34 7.71 2i6aA1 PHE 87 HA -0.28 0.60 1.12 -0.75 4.62 5.31 2i6aA1 PHE 87 HB2 -0.24 -0.08 0.08 -0.04 3.15 2.86 2i6aA1 PHE 87 HB3 -0.07 -0.08 0.01 -0.04 3.06 2.88 2i6aA1 PHE 87 HD2 0.28 0.06 -0.19 -0.04 7.28 7.39 2i6aA1 PHE 87 HE2 0.19 0.07 -0.11 -0.04 7.38 7.49 2i6aA1 PHE 87 HZ 0.06 0.17 0.03 -0.04 7.32 7.53 2i6aA1 GLY 88 H -0.10 0.35 0.37 -0.55 8.43 8.50 2i6aA1 GLY 88 HA2 -0.31 0.04 0.52 -0.51 4.01 3.76 2i6aA1 GLY 88 HA3 -0.12 0.10 0.48 -0.51 4.01 3.96 2i6aA1 CYS 89 H 0.23 0.23 0.30 -0.55 8.50 8.71 2i6aA1 CYS 89 HA 0.30 0.19 1.06 -0.75 4.58 5.38 2i6aA1 CYS 89 HB2 0.38 -0.13 -0.04 -0.04 2.97 3.14 2i6aA1 CYS 89 HB3 0.26 0.05 0.19 -0.04 2.97 3.43 2i6aA1 ILE 90 H 0.15 0.59 0.30 -0.55 8.25 8.74 2i6aA1 ILE 90 HA 0.06 0.07 0.80 -0.75 4.18 4.36 2i6aA1 ILE 90 HB -0.08 -0.07 0.16 -0.04 1.89 1.86 2i6aA1 ILE 90 HG12 -0.06 -0.01 -0.15 -0.04 1.49 1.22 2i6aA1 ILE 90 HG13 -0.02 0.02 -0.13 -0.04 1.21 1.05 2i6aA1 ILE 90 HG23 -0.09 0.00 -0.20 -0.04 0.93 0.60 2i6aA1 ILE 90 HD13 -0.35 0.01 -0.08 -0.04 0.88 0.42 2i6aA1 GLY 91 H 0.01 -0.08 0.16 -0.55 8.43 7.98 2i6aA1 GLY 91 HA2 0.01 0.37 0.86 -0.51 4.01 4.74 2i6aA1 GLY 91 HA3 -0.00 -0.09 0.41 -0.51 4.01 3.81 2i6aA1 ILE 92 H -0.02 0.46 0.16 -0.55 8.25 8.30 2i6aA1 ILE 92 HA -0.04 0.12 0.80 -0.75 4.18 4.30 2i6aA1 ILE 92 HB -0.03 0.02 0.13 -0.04 1.89 1.96 2i6aA1 ILE 92 HG12 -0.04 0.03 -0.12 -0.04 1.49 1.32 2i6aA1 ILE 92 HG13 -0.04 -0.01 -0.25 -0.04 1.21 0.87 2i6aA1 ILE 92 HG23 -0.03 0.00 -0.02 -0.04 0.93 0.84 2i6aA1 ILE 92 HD13 -0.05 0.01 -0.26 -0.04 0.88 0.53 2i6aA1 ASP 93 H -0.04 0.29 0.03 -0.55 8.40 8.13 2i6aA1 ASP 93 HA -0.06 0.21 0.24 -0.75 4.63 4.26 2i6aA1 ASP 93 HB2 -0.15 -0.07 0.23 -0.04 2.71 2.68 2i6aA1 ASP 93 HB3 -0.09 0.31 0.12 -0.04 2.70 3.00 2i6aA1 LYS 94 H -0.13 0.24 0.14 -0.55 8.42 8.12 2i6aA1 LYS 94 HA -0.03 0.14 0.43 -0.75 4.32 4.11 2i6aA1 LYS 94 HB2 -0.10 0.08 0.15 -0.04 1.87 1.95 2i6aA1 LYS 94 HB3 -0.22 -0.07 0.14 -0.04 1.79 1.60 2i6aA1 LYS 94 HG2 0.07 -0.02 -0.23 -0.04 1.46 1.25 2i6aA1 LYS 94 HG3 -0.01 0.06 0.02 -0.04 1.46 1.48 2i6aA1 LYS 94 HD2 -0.06 0.02 0.00 -0.04 1.69 1.61 2i6aA1 LYS 94 HD3 0.06 -0.02 -0.05 -0.04 1.68 1.64 2i6aA1 LYS 94 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 2i6aA1 LYS 94 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 2i6aA1 PHE 95 H -0.12 0.13 -0.04 -0.55 8.34 7.76 2i6aA1 PHE 95 HA -0.09 0.12 0.40 -0.75 4.62 4.30 2i6aA1 PHE 95 HB2 -0.05 -0.09 -0.01 -0.04 3.15 2.96 2i6aA1 PHE 95 HB3 -0.05 0.06 -0.07 -0.04 3.06 2.95 2i6aA1 PHE 95 HD2 -0.08 -0.00 -0.13 -0.04 7.28 7.02 2i6aA1 PHE 95 HE2 -0.15 0.04 -0.07 -0.04 7.38 7.17 2i6aA1 PHE 95 HZ -0.09 0.06 -0.06 -0.04 7.32 7.19 2i6aA1 GLY 96 H 0.04 -0.01 -0.39 -0.55 8.43 7.52 2i6aA1 GLY 96 HA2 -0.06 0.03 0.48 -0.51 4.01 3.94 2i6aA1 GLY 96 HA3 -0.04 0.17 0.32 -0.51 4.01 3.95 2i6aA1 GLU 97 H -0.02 0.56 0.00 -0.55 8.60 8.60 2i6aA1 GLU 97 HA -0.03 0.02 0.40 -0.75 4.29 3.92 2i6aA1 GLU 97 HB2 -0.02 0.02 0.13 -0.04 2.09 2.17 2i6aA1 GLU 97 HB3 -0.01 0.09 0.10 -0.04 1.99 2.13 2i6aA1 GLU 97 HG2 -0.01 0.01 -0.00 -0.04 2.34 2.29 2i6aA1 GLU 97 HG3 -0.01 -0.00 -0.00 -0.04 2.34 2.28 2i6aA1 ILE 98 H 0.00 0.36 -0.30 -0.55 8.25 7.76 2i6aA1 ILE 98 HA -0.03 0.06 0.43 -0.75 4.18 3.89 2i6aA1 ILE 98 HB -0.03 0.07 0.14 -0.04 1.89 2.03 2i6aA1 ILE 98 HG12 -0.02 0.01 -0.01 -0.04 1.49 1.43 2i6aA1 ILE 98 HG13 0.02 0.28 0.04 -0.04 1.21 1.51 2i6aA1 ILE 98 HG23 -0.07 -0.01 -0.14 -0.04 0.93 0.67 2i6aA1 ILE 98 HD13 -0.05 -0.03 -0.08 -0.04 0.88 0.68 2i6aA1 LEU 99 H -0.05 0.57 -0.03 -0.55 8.37 8.31 2i6aA1 LEU 99 HA -0.04 -0.02 0.38 -0.75 4.35 3.91 2i6aA1 LEU 99 HB2 -0.19 0.08 0.10 -0.04 1.64 1.58 2i6aA1 LEU 99 HB3 -0.06 -0.02 -0.05 -0.04 1.64 1.47 2i6aA1 LEU 99 HG -0.04 0.20 -0.00 -0.04 1.64 1.76 2i6aA1 LEU 99 HD13 -0.03 -0.05 -0.23 -0.04 0.93 0.59 2i6aA1 LEU 99 HD23 -0.04 -0.02 -0.18 -0.04 0.89 0.61 2i6aA1 LYS 100 H -0.12 0.51 -0.15 -0.55 8.42 8.11 2i6aA1 LYS 100 HA 0.17 0.02 0.31 -0.75 4.32 4.07 2i6aA1 LYS 100 HB2 -0.01 0.10 0.08 -0.04 1.87 2.00 2i6aA1 LYS 100 HB3 0.08 0.01 -0.01 -0.04 1.79 1.82 2i6aA1 LYS 100 HG2 -0.03 -0.03 -0.06 -0.04 1.46 1.30 2i6aA1 LYS 100 HG3 -0.30 0.05 0.00 -0.04 1.46 1.16 2i6aA1 LYS 100 HD2 -0.08 -0.06 -0.14 -0.04 1.69 1.37 2i6aA1 LYS 100 HD3 -0.04 -0.02 -0.11 -0.04 1.68 1.47 2i6aA1 LYS 100 HE2 0.05 0.04 -0.04 -0.04 2.99 3.00 2i6aA1 LYS 100 HE3 0.09 -0.01 -0.05 -0.04 2.99 2.97 2i6aA1 ARG 101 H -0.02 0.46 -0.21 -0.55 8.46 8.14 2i6aA1 ARG 101 HA -0.01 0.02 0.42 -0.75 4.34 4.02 2i6aA1 ARG 101 HB2 -0.02 0.02 0.14 -0.04 1.90 2.00 2i6aA1 ARG 101 HB3 -0.03 0.10 0.24 -0.04 1.80 2.07 2i6aA1 ARG 101 HG2 -0.03 0.00 -0.21 -0.04 1.67 1.39 2i6aA1 ARG 101 HG3 -0.03 -0.04 -0.01 -0.04 1.67 1.56 2i6aA1 ARG 101 HD2 -0.02 0.00 -0.02 -0.04 3.22 3.14 2i6aA1 ARG 101 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 2i6aA1 LYS 102 H -0.03 0.73 0.04 -0.55 8.42 8.61 2i6aA1 LYS 102 HA -0.05 0.03 0.49 -0.75 4.32 4.03 2i6aA1 LYS 102 HB2 -0.04 0.06 0.11 -0.04 1.87 1.96 2i6aA1 LYS 102 HB3 -0.05 -0.03 0.07 -0.04 1.79 1.74 2i6aA1 LYS 102 HG2 -0.04 0.03 0.10 -0.04 1.46 1.50 2i6aA1 LYS 102 HG3 -0.05 -0.11 -0.01 -0.04 1.46 1.24 2i6aA1 LYS 102 HD2 -0.04 -0.10 0.05 -0.04 1.69 1.56 2i6aA1 LYS 102 HD3 -0.05 0.03 0.06 -0.04 1.68 1.68 2i6aA1 LYS 102 HE2 -0.05 0.00 -0.02 -0.04 2.99 2.89 2i6aA1 LYS 102 HE3 -0.05 -0.02 0.02 -0.04 2.99 2.90 2i6aA1 ALA 103 H 0.01 0.38 -0.55 -0.55 8.40 7.69 2i6aA1 ALA 103 HA -0.04 0.02 0.44 -0.75 4.34 4.01 2i6aA1 ALA 103 HB3 0.12 0.03 0.04 -0.04 1.41 1.56 2i6aA1 ALA 104 H -0.01 0.41 -0.02 -0.55 8.40 8.23 2i6aA1 ALA 104 HA -0.03 0.14 0.63 -0.75 4.34 4.32 2i6aA1 ALA 104 HB3 -0.01 0.02 0.15 -0.04 1.41 1.52 2i6aA1 GLU 105 H -0.09 0.48 -0.05 -0.55 8.60 8.39 2i6aA1 GLU 105 HA -0.27 0.07 0.43 -0.75 4.29 3.77 2i6aA1 GLU 105 HB2 -0.11 0.05 0.05 -0.04 2.09 2.04 2i6aA1 GLU 105 HB3 -0.12 -0.02 0.12 -0.04 1.99 1.92 2i6aA1 GLU 105 HG2 -0.07 -0.04 0.03 -0.04 2.34 2.22 2i6aA1 GLU 105 HG3 -0.07 0.35 0.13 -0.04 2.34 2.72 2i6aA1 ALA 106 H -0.15 0.10 -0.77 -0.55 8.40 7.03 2i6aA1 ALA 106 HA -0.12 0.12 0.63 -0.75 4.34 4.21 2i6aA1 ALA 106 HB3 -0.07 0.03 0.08 -0.04 1.41 1.40 2i6aA1 HIS 107 H -0.27 0.39 -0.40 -0.55 8.41 7.58 2i6aA1 HIS 107 HA -0.12 0.10 0.34 -0.75 4.63 4.19 2i6aA1 HIS 107 HB2 -0.06 0.23 0.18 -0.04 3.26 3.57 2i6aA1 HIS 107 HB3 -0.25 -0.19 0.26 -0.04 3.20 2.98 2i6aA1 HIS 107 HD2 -0.02 0.06 -0.15 -0.04 6.97 6.82 2i6aA1 HIS 107 HE1 -0.17 -0.08 -0.00 -0.04 7.75 7.45 2i6aA1 VAL 108 H -0.02 0.32 -0.10 -0.55 8.24 7.89 2i6aA1 VAL 108 HA 0.04 0.09 0.63 -0.75 4.13 4.13 2i6aA1 VAL 108 HB -0.03 -0.04 -0.01 -0.04 2.12 2.01 2i6aA1 VAL 108 HG13 -0.01 -0.02 -0.29 -0.04 0.97 0.62 2i6aA1 VAL 108 HG23 -0.03 -0.02 -0.20 -0.04 0.95 0.66 2i6aA1 ASP 109 H 0.04 0.54 0.20 -0.55 8.40 8.63 2i6aA1 ASP 109 HA -0.02 0.12 0.72 -0.75 4.63 4.70 2i6aA1 ASP 109 HB2 0.08 0.01 0.14 -0.04 2.71 2.90 2i6aA1 ASP 109 HB3 0.11 -0.01 0.20 -0.04 2.70 2.96 2i6aA1 ALA 110 H -0.08 0.36 -0.19 -0.55 8.40 7.94 2i6aA1 ALA 110 HA -0.07 0.15 0.66 -0.75 4.34 4.33 2i6aA1 ALA 110 HB3 -0.22 -0.02 -0.06 -0.04 1.41 1.06 2i6aA1 HIS 111 H -0.06 0.76 0.26 -0.55 8.41 8.82 2i6aA1 HIS 111 HA 0.08 0.06 0.63 -0.75 4.63 4.65 2i6aA1 HIS 111 HB2 0.24 -0.03 0.11 -0.04 3.26 3.55 2i6aA1 HIS 111 HB3 0.05 -0.04 0.06 -0.04 3.20 3.23 2i6aA1 HIS 111 HD2 0.39 0.03 -0.15 -0.04 6.97 7.20 2i6aA1 HIS 111 HE1 0.08 -0.04 -0.04 -0.04 7.75 7.70 2i6aA1 TYR 112 H 0.26 0.18 0.11 -0.55 8.29 8.29 2i6aA1 TYR 112 HA 0.06 0.19 1.07 -0.75 4.56 5.12 2i6aA1 TYR 112 HB2 0.08 -0.04 -0.06 -0.04 3.06 3.00 2i6aA1 TYR 112 HB3 0.09 -0.00 -0.04 -0.04 2.98 2.99 2i6aA1 TYR 112 HD2 0.10 0.03 -0.21 -0.04 7.15 7.03 2i6aA1 TYR 112 HE2 0.21 -0.00 -0.19 -0.04 6.85 6.83 2i6aA1 TYR 113 H 0.23 0.61 0.30 -0.55 8.29 8.87 2i6aA1 TYR 113 HA 0.16 0.17 0.82 -0.75 4.56 4.96 2i6aA1 TYR 113 HB2 -0.15 -0.02 0.02 -0.04 3.06 2.88 2i6aA1 TYR 113 HB3 0.03 -0.10 0.09 -0.04 2.98 2.97 2i6aA1 TYR 113 HD2 0.08 -0.01 -0.07 -0.04 7.15 7.11 2i6aA1 TYR 113 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 2i6aA1 GLU 114 H -0.22 0.22 0.09 -0.55 8.60 8.15 2i6aA1 GLU 114 HA -0.04 0.34 0.93 -0.75 4.29 4.77 2i6aA1 GLU 114 HB2 -0.09 -0.00 -0.02 -0.04 2.09 1.93 2i6aA1 GLU 114 HB3 -0.05 0.01 -0.12 -0.04 1.99 1.79 2i6aA1 GLU 114 HG2 0.05 -0.06 -0.32 -0.04 2.34 1.97 2i6aA1 GLU 114 HG3 0.02 0.08 -0.07 -0.04 2.34 2.33 2i6aA1 GLN 115 H -0.03 0.43 0.27 -0.55 8.47 8.58 2i6aA1 GLN 115 HA -0.09 0.14 0.57 -0.75 4.36 4.23 2i6aA1 GLN 115 HB2 0.07 -0.18 0.14 -0.04 2.15 2.14 2i6aA1 GLN 115 HB3 0.04 0.15 -0.01 -0.04 2.02 2.15 2i6aA1 GLN 115 HG2 0.26 0.02 -0.08 -0.04 2.40 2.56 2i6aA1 GLN 115 HG3 0.19 0.11 -0.19 -0.04 2.39 2.46 2i6aA1 GLN 115 HE21 0.04 0.34 -0.07 -0.04 6.97 7.25 2i6aA1 GLN 115 HE22 0.07 0.59 0.03 -0.04 7.69 8.34 2i6aA1 ASN 116 H -0.00 0.14 0.17 -0.55 8.53 8.30 2i6aA1 ASN 116 HA -0.01 0.17 0.97 -0.75 4.76 5.14 2i6aA1 ASN 116 HB2 -0.01 0.02 0.08 -0.04 2.88 2.93 2i6aA1 ASN 116 HB3 -0.01 0.05 0.13 -0.04 2.79 2.92 2i6aA1 ASN 116 HD21 -0.02 0.06 -0.01 -0.04 7.03 7.01 2i6aA1 ASN 116 HD22 -0.01 -0.01 0.07 -0.04 7.74 7.74 2i6aA1 GLU 117 H 0.02 0.00 0.04 -0.55 8.60 8.12 2i6aA1 GLU 117 HA 0.01 0.10 0.37 -0.75 4.29 4.02 2i6aA1 GLU 117 HB2 0.04 -0.04 0.11 -0.04 2.09 2.15 2i6aA1 GLU 117 HB3 0.02 0.05 0.01 -0.04 1.99 2.03 2i6aA1 GLU 117 HG2 0.03 0.05 0.04 -0.04 2.34 2.41 2i6aA1 GLU 117 HG3 0.02 0.05 0.03 -0.04 2.34 2.40 2i6aA1 GLN 118 H 0.03 0.05 -0.18 -0.55 8.47 7.82 2i6aA1 GLN 118 HA 0.01 0.27 0.87 -0.75 4.36 4.75 2i6aA1 GLN 118 HB2 0.05 -0.04 -0.11 -0.04 2.15 2.01 2i6aA1 GLN 118 HB3 0.03 0.00 -0.26 -0.04 2.02 1.75 2i6aA1 GLN 118 HG2 0.03 -0.05 -0.33 -0.04 2.40 2.01 2i6aA1 GLN 118 HG3 0.04 0.04 -0.21 -0.04 2.39 2.21 2i6aA1 GLN 118 HE21 0.01 -0.06 -0.06 -0.04 6.97 6.82 2i6aA1 GLN 118 HE22 0.02 0.09 -0.17 -0.04 7.69 7.60 2i6aA1 PRO 119 HA -0.03 0.03 0.57 -0.51 4.44 4.49 2i6aA1 PRO 119 HB2 -0.06 0.06 0.03 -0.04 2.28 2.28 2i6aA1 PRO 119 HB3 -0.06 0.06 0.09 -0.04 2.02 2.07 2i6aA1 PRO 119 HG2 -0.02 0.04 0.06 -0.04 2.03 2.07 2i6aA1 PRO 119 HG3 -0.04 0.06 0.08 -0.04 2.03 2.10 2i6aA1 PRO 119 HD2 -0.00 -0.02 0.18 -0.04 3.68 3.80 2i6aA1 PRO 119 HD3 -0.01 0.27 0.23 -0.04 3.65 4.09 2i6aA1 THR 120 H -0.01 -0.00 0.13 -0.55 8.28 7.86 2i6aA1 THR 120 HA 0.04 0.01 0.47 -0.75 4.39 4.17 2i6aA1 THR 120 HB 0.14 -0.06 0.02 -0.04 4.32 4.38 2i6aA1 THR 120 HG23 0.08 0.11 -0.06 -0.04 1.22 1.31 2i6aA1 GLY 121 H 0.06 0.20 0.28 -0.55 8.43 8.43 2i6aA1 GLY 121 HA2 0.02 0.18 0.70 -0.51 4.01 4.40 2i6aA1 GLY 121 HA3 0.04 0.09 0.46 -0.51 4.01 4.09 2i6aA1 THR 122 H -0.02 0.59 0.31 -0.55 8.28 8.61 2i6aA1 THR 122 HA 0.04 0.04 1.12 -0.75 4.39 4.85 2i6aA1 THR 122 HB 0.14 0.10 0.08 -0.04 4.32 4.60 2i6aA1 THR 122 HG23 0.20 0.01 -0.20 -0.04 1.22 1.19 2i6aA1 CYS 123 H 0.07 0.60 0.14 -0.55 8.50 8.76 2i6aA1 CYS 123 HA 0.13 0.16 0.82 -0.75 4.58 4.93 2i6aA1 CYS 123 HB2 -0.01 -0.06 -0.18 -0.04 2.97 2.67 2i6aA1 CYS 123 HB3 0.00 -0.02 -0.08 -0.04 2.97 2.83 2i6aA1 ALA 124 H 0.14 0.63 0.27 -0.55 8.40 8.89 2i6aA1 ALA 124 HA -0.03 0.33 0.97 -0.75 4.34 4.85 2i6aA1 ALA 124 HB3 -0.37 0.00 0.11 -0.04 1.41 1.11 2i6aA1 ALA 125 H -0.10 0.70 0.17 -0.55 8.40 8.62 2i6aA1 ALA 125 HA -0.07 0.19 0.75 -0.75 4.34 4.46 2i6aA1 ALA 125 HB3 -0.06 -0.03 -0.05 -0.04 1.41 1.23 2i6aA1 CYS 126 H -0.12 0.62 0.04 -0.55 8.50 8.49 2i6aA1 CYS 126 HA -0.28 0.19 0.76 -0.75 4.58 4.50 2i6aA1 CYS 126 HB2 -0.09 -0.03 0.15 -0.04 2.97 2.96 2i6aA1 CYS 126 HB3 -0.25 -0.01 -0.00 -0.04 2.97 2.66 2i6aA1 ILE 127 H -0.19 0.64 0.35 -0.55 8.25 8.51 2i6aA1 ILE 127 HA -0.08 0.20 0.78 -0.75 4.18 4.32 2i6aA1 ILE 127 HB -0.09 -0.11 -0.07 -0.04 1.89 1.58 2i6aA1 ILE 127 HG12 -0.08 -0.07 -0.18 -0.04 1.49 1.11 2i6aA1 ILE 127 HG13 -0.11 0.08 -0.07 -0.04 1.21 1.07 2i6aA1 ILE 127 HG23 -0.05 0.05 -0.10 -0.04 0.93 0.78 2i6aA1 ILE 127 HD13 -0.06 -0.01 -0.12 -0.04 0.88 0.65 2i6aA1 THR 128 H -0.05 0.46 -0.03 -0.55 8.28 8.12 2i6aA1 THR 128 HA -0.04 0.17 0.76 -0.75 4.39 4.52 2i6aA1 THR 128 HB -0.01 -0.01 0.05 -0.04 4.32 4.31 2i6aA1 THR 128 HG23 -0.04 0.06 -0.47 -0.04 1.22 0.73 2i6aA1 GLY 129 H -0.02 0.20 0.10 -0.55 8.43 8.17 2i6aA1 GLY 129 HA2 -0.01 0.08 0.37 -0.51 4.01 3.94 2i6aA1 GLY 129 HA3 -0.01 0.03 0.55 -0.51 4.01 4.07 2i6aA1 ASP 130 H -0.01 0.14 0.27 -0.55 8.40 8.25 2i6aA1 ASP 130 HA -0.02 0.22 0.81 -0.75 4.63 4.88 2i6aA1 ASP 130 HB2 -0.01 -0.03 0.10 -0.04 2.71 2.73 2i6aA1 ASP 130 HB3 -0.01 0.00 0.11 -0.04 2.70 2.76 2i6aA1 ASN 131 H -0.02 0.38 -0.05 -0.55 8.53 8.29 2i6aA1 ASN 131 HA -0.01 0.05 0.62 -0.75 4.76 4.66 2i6aA1 ASN 131 HB2 -0.01 0.11 0.15 -0.04 2.88 3.08 2i6aA1 ASN 131 HB3 -0.01 0.16 -0.19 -0.04 2.79 2.72 2i6aA1 ASN 131 HD21 0.00 0.01 -0.05 -0.04 7.03 6.95 2i6aA1 ASN 131 HD22 -0.00 -0.01 -0.08 -0.04 7.74 7.61 2i6aA1 ARG 132 H -0.01 0.12 0.23 -0.55 8.46 8.25 2i6aA1 ARG 132 HA -0.04 0.15 0.61 -0.75 4.34 4.31 2i6aA1 ARG 132 HB2 -0.02 -0.11 0.12 -0.04 1.90 1.85 2i6aA1 ARG 132 HB3 -0.03 -0.04 -0.08 -0.04 1.80 1.61 2i6aA1 ARG 132 HG2 -0.05 0.06 -0.12 -0.04 1.67 1.52 2i6aA1 ARG 132 HG3 -0.03 0.11 -0.69 -0.04 1.67 1.02 2i6aA1 ARG 132 HD2 -0.04 0.08 -0.14 -0.04 3.22 3.08 2i6aA1 ARG 132 HD3 -0.03 -0.17 -0.04 -0.04 3.22 2.94 2i6aA1 SER 133 H -0.04 0.56 0.11 -0.55 8.46 8.54 2i6aA1 SER 133 HA 0.00 0.02 0.90 -0.75 4.49 4.66 2i6aA1 SER 133 HB2 -0.01 0.09 -0.01 -0.04 3.95 3.98 2i6aA1 SER 133 HB3 -0.03 -0.10 0.14 -0.04 3.93 3.89 2i6aA1 LEU 134 H 0.02 0.93 0.47 -0.55 8.37 9.24 2i6aA1 LEU 134 HA -0.04 0.50 1.09 -0.75 4.35 5.14 2i6aA1 LEU 134 HB2 0.05 -0.10 0.25 -0.04 1.64 1.80 2i6aA1 LEU 134 HB3 0.00 -0.07 -0.01 -0.04 1.64 1.52 2i6aA1 LEU 134 HG 0.01 0.07 -0.05 -0.04 1.64 1.63 2i6aA1 LEU 134 HD13 0.02 -0.04 -0.08 -0.04 0.93 0.79 2i6aA1 LEU 134 HD23 -0.03 0.01 -0.23 -0.04 0.89 0.60 2i6aA1 ILE 135 H -0.03 0.53 0.30 -0.55 8.25 8.49 2i6aA1 ILE 135 HA -0.03 0.32 0.93 -0.75 4.18 4.64 2i6aA1 ILE 135 HB -0.14 -0.05 0.10 -0.04 1.89 1.76 2i6aA1 ILE 135 HG12 -0.29 0.03 -0.17 -0.04 1.49 1.02 2i6aA1 ILE 135 HG13 -0.13 0.09 -0.49 -0.04 1.21 0.64 2i6aA1 ILE 135 HG23 -0.14 0.00 -0.25 -0.04 0.93 0.49 2i6aA1 ILE 135 HD13 -0.17 0.02 -0.18 -0.04 0.88 0.51 2i6aA1 ALA 136 H 0.02 0.55 0.35 -0.55 8.40 8.77 2i6aA1 ALA 136 HA 0.09 0.16 1.03 -0.75 4.34 4.87 2i6aA1 ALA 136 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.35 2i6aA1 ASN 137 H -0.02 0.95 0.27 -0.55 8.53 9.19 2i6aA1 ASN 137 HA -0.09 0.12 0.84 -0.75 4.76 4.87 2i6aA1 ASN 137 HB2 -0.84 0.03 0.03 -0.04 2.88 2.05 2i6aA1 ASN 137 HB3 -0.35 -0.05 0.27 -0.04 2.79 2.62 2i6aA1 ASN 137 HD21 -0.14 0.04 0.01 -0.04 7.03 6.91 2i6aA1 ASN 137 HD22 -0.19 0.00 0.03 -0.04 7.74 7.54 2i6aA1 LEU 138 H -0.01 0.23 -0.08 -0.55 8.37 7.96 2i6aA1 LEU 138 HA 0.02 0.01 0.41 -0.75 4.35 4.04 2i6aA1 LEU 138 HB2 0.03 0.06 0.06 -0.04 1.64 1.75 2i6aA1 LEU 138 HB3 0.06 -0.02 -0.12 -0.04 1.64 1.51 2i6aA1 LEU 138 HG 0.03 0.01 -0.01 -0.04 1.64 1.62 2i6aA1 LEU 138 HD13 0.08 0.04 -0.09 -0.04 0.93 0.91 2i6aA1 LEU 138 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.75 2i6aA1 ALA 139 H -0.01 0.07 -0.21 -0.55 8.40 7.71 2i6aA1 ALA 139 HA 0.00 0.05 0.28 -0.75 4.34 3.92 2i6aA1 ALA 139 HB3 -0.02 0.05 -0.01 -0.04 1.41 1.39 2i6aA1 ALA 140 H 0.03 0.63 0.08 -0.55 8.40 8.60 2i6aA1 ALA 140 HA 0.07 0.02 0.28 -0.75 4.34 3.95 2i6aA1 ALA 140 HB3 0.06 -0.02 -0.53 -0.04 1.41 0.88 2i6aA1 ALA 141 H 0.08 0.61 -0.04 -0.55 8.40 8.50 2i6aA1 ALA 141 HA 0.17 0.24 0.65 -0.75 4.34 4.64 2i6aA1 ALA 141 HB3 0.13 -0.03 0.07 -0.04 1.41 1.54 2i6aA1 ASN 142 H 0.08 0.26 -0.70 -0.55 8.53 7.63 2i6aA1 ASN 142 HA 0.07 0.04 0.33 -0.75 4.76 4.45 2i6aA1 ASN 142 HB2 0.05 -0.20 -0.06 -0.04 2.88 2.63 2i6aA1 ASN 142 HB3 0.05 0.26 -0.02 -0.04 2.79 3.03 2i6aA1 ASN 142 HD21 0.03 0.02 0.02 -0.04 7.03 7.06 2i6aA1 ASN 142 HD22 0.03 0.01 -0.06 -0.04 7.74 7.68 2i6aA1 CYS 143 H 0.12 0.50 -0.53 -0.55 8.50 8.05 2i6aA1 CYS 143 HA 0.05 0.15 0.39 -0.75 4.58 4.41 2i6aA1 CYS 143 HB2 0.12 -0.02 -0.07 -0.04 2.97 2.96 2i6aA1 CYS 143 HB3 0.07 -0.06 0.05 -0.04 2.97 2.99 2i6aA1 TYR 144 H 0.23 0.22 -0.41 -0.55 8.29 7.77 2i6aA1 TYR 144 HA -0.05 -0.00 0.34 -0.75 4.56 4.10 2i6aA1 TYR 144 HB2 0.20 0.03 0.09 -0.04 3.06 3.34 2i6aA1 TYR 144 HB3 0.24 -0.01 0.01 -0.04 2.98 3.18 2i6aA1 TYR 144 HD2 0.14 -0.05 -0.27 -0.04 7.15 6.93 2i6aA1 TYR 144 HE2 -0.14 -0.02 -0.14 -0.04 6.85 6.50 2i6aA1 LYS 145 H -0.59 0.21 0.17 -0.55 8.42 7.65 2i6aA1 LYS 145 HA -0.07 0.17 0.81 -0.75 4.32 4.48 2i6aA1 LYS 145 HB2 -0.30 -0.05 0.09 -0.04 1.87 1.57 2i6aA1 LYS 145 HB3 -0.13 -0.08 0.05 -0.04 1.79 1.58 2i6aA1 LYS 145 HG2 -0.16 0.31 -0.18 -0.04 1.46 1.39 2i6aA1 LYS 145 HG3 -0.13 -0.01 -0.02 -0.04 1.46 1.26 2i6aA1 LYS 145 HD2 -0.06 -0.08 0.01 -0.04 1.69 1.53 2i6aA1 LYS 145 HD3 -0.05 0.11 -0.04 -0.04 1.68 1.66 2i6aA1 LYS 145 HE2 -0.02 0.11 -0.12 -0.04 2.99 2.92 2i6aA1 LYS 145 HE3 -0.04 -0.03 -0.05 -0.04 2.99 2.83 2i6aA1 LYS 146 H 0.01 0.22 0.10 -0.55 8.42 8.20 2i6aA1 LYS 146 HA 0.08 0.02 0.50 -0.75 4.32 4.18 2i6aA1 LYS 146 HB2 0.12 0.10 -0.02 -0.04 1.87 2.03 2i6aA1 LYS 146 HB3 0.16 -0.02 0.02 -0.04 1.79 1.91 2i6aA1 LYS 146 HG2 0.01 -0.07 0.04 -0.04 1.46 1.39 2i6aA1 LYS 146 HG3 -0.02 0.07 -0.19 -0.04 1.46 1.27 2i6aA1 LYS 146 HD2 0.02 0.07 -0.16 -0.04 1.69 1.59 2i6aA1 LYS 146 HD3 0.02 -0.05 -0.23 -0.04 1.68 1.38 2i6aA1 LYS 146 HE2 -0.09 0.09 -0.08 -0.04 2.99 2.87 2i6aA1 LYS 146 HE3 -0.05 0.01 -0.06 -0.04 2.99 2.85 2i6aA1 GLU 147 H -0.06 0.11 -0.11 -0.55 8.60 7.99 2i6aA1 GLU 147 HA -0.06 0.11 0.26 -0.75 4.29 3.85 2i6aA1 GLU 147 HB2 -0.05 0.09 0.00 -0.04 2.09 2.08 2i6aA1 GLU 147 HB3 -0.05 0.03 0.07 -0.04 1.99 2.00 2i6aA1 GLU 147 HG2 -0.10 -0.19 -0.08 -0.04 2.34 1.94 2i6aA1 GLU 147 HG3 -0.06 0.09 -0.09 -0.04 2.34 2.24 2i6aA1 LYS 148 H -0.17 0.09 -0.65 -0.55 8.42 7.14 2i6aA1 LYS 148 HA -0.05 0.27 0.93 -0.75 4.32 4.71 2i6aA1 LYS 148 HB2 -0.05 0.04 0.18 -0.04 1.87 2.00 2i6aA1 LYS 148 HB3 -0.09 0.00 -0.03 -0.04 1.79 1.62 2i6aA1 LYS 148 HG2 -0.31 -0.14 -0.01 -0.04 1.46 0.95 2i6aA1 LYS 148 HG3 -0.73 0.03 -0.07 -0.04 1.46 0.64 2i6aA1 LYS 148 HD2 -0.26 0.02 0.01 -0.04 1.69 1.42 2i6aA1 LYS 148 HD3 -0.51 0.02 0.01 -0.04 1.68 1.15 2i6aA1 LYS 148 HE2 -0.00 0.03 0.02 -0.04 2.99 2.99 2i6aA1 LYS 148 HE3 -0.08 -0.03 -0.03 -0.04 2.99 2.81 2i6aA1 HIS 149 H -0.08 0.34 -0.19 -0.55 8.41 7.93 2i6aA1 HIS 149 HA -0.04 0.13 0.50 -0.75 4.63 4.47 2i6aA1 HIS 149 HB2 -0.23 0.10 -0.12 -0.04 3.26 2.97 2i6aA1 HIS 149 HB3 -0.53 -0.08 0.05 -0.04 3.20 2.59 2i6aA1 HIS 149 HD2 0.18 0.04 -0.07 -0.04 6.97 7.08 2i6aA1 HIS 149 HE1 -1.31 0.08 -0.13 -0.04 7.75 6.34 2i6aA1 LEU 150 H 0.13 0.14 0.21 -0.55 8.37 8.31 2i6aA1 LEU 150 HA 0.31 0.11 0.37 -0.75 4.35 4.38 2i6aA1 LEU 150 HB2 0.70 -0.02 0.06 -0.04 1.64 2.34 2i6aA1 LEU 150 HB3 0.36 -0.13 0.16 -0.04 1.64 1.98 2i6aA1 LEU 150 HG 0.52 0.08 -0.22 -0.04 1.64 1.98 2i6aA1 LEU 150 HD13 0.53 0.02 -0.04 -0.04 0.93 1.40 2i6aA1 LEU 150 HD23 0.38 -0.03 -0.04 -0.04 0.89 1.16 2i6aA1 ASP 151 H 0.03 0.37 -0.17 -0.55 8.40 8.07 2i6aA1 ASP 151 HA -0.03 0.16 0.46 -0.75 4.63 4.46 2i6aA1 ASP 151 HB2 -0.05 0.07 -0.01 -0.04 2.71 2.67 2i6aA1 ASP 151 HB3 -0.09 0.01 -0.04 -0.04 2.70 2.55 2i6aA1 LEU 152 H -0.05 0.06 -0.38 -0.55 8.37 7.46 2i6aA1 LEU 152 HA -0.03 0.03 0.35 -0.75 4.35 3.94 2i6aA1 LEU 152 HB2 -0.17 0.12 0.06 -0.04 1.64 1.61 2i6aA1 LEU 152 HB3 -0.08 -0.09 0.05 -0.04 1.64 1.48 2i6aA1 LEU 152 HG -0.10 -0.06 -0.15 -0.04 1.64 1.30 2i6aA1 LEU 152 HD13 -0.07 0.02 -0.01 -0.04 0.93 0.83 2i6aA1 LEU 152 HD23 -0.03 0.00 -0.04 -0.04 0.89 0.78 2i6aA1 GLU 153 H -0.00 0.11 0.18 -0.55 8.60 8.35 2i6aA1 GLU 153 HA 0.11 0.19 0.37 -0.75 4.29 4.20 2i6aA1 GLU 153 HB2 0.03 0.05 0.11 -0.04 2.09 2.24 2i6aA1 GLU 153 HB3 0.01 -0.06 0.12 -0.04 1.99 2.02 2i6aA1 GLU 153 HG2 0.04 0.01 -0.33 -0.04 2.34 2.02 2i6aA1 GLU 153 HG3 0.07 0.05 -0.01 -0.04 2.34 2.41 2i6aA1 LYS 154 H -0.02 0.06 -0.06 -0.55 8.42 7.84 2i6aA1 LYS 154 HA -0.02 0.13 0.45 -0.75 4.32 4.13 2i6aA1 LYS 154 HB2 -0.07 0.07 0.01 -0.04 1.87 1.84 2i6aA1 LYS 154 HB3 -0.03 0.02 0.09 -0.04 1.79 1.83 2i6aA1 LYS 154 HG2 -0.05 -0.06 0.05 -0.04 1.46 1.36 2i6aA1 LYS 154 HG3 -0.11 -0.05 -0.04 -0.04 1.46 1.21 2i6aA1 LYS 154 HD2 -0.06 0.06 -0.05 -0.04 1.69 1.60 2i6aA1 LYS 154 HD3 -0.03 0.01 0.00 -0.04 1.68 1.62 2i6aA1 LYS 154 HE2 -0.11 0.01 -0.03 -0.04 2.99 2.82 2i6aA1 LYS 154 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.94 2i6aA1 ASN 155 H -0.10 0.06 -0.50 -0.55 8.53 7.44 2i6aA1 ASN 155 HA -0.15 0.11 0.48 -0.75 4.76 4.45 2i6aA1 ASN 155 HB2 -0.21 0.21 0.03 -0.04 2.88 2.87 2i6aA1 ASN 155 HB3 -0.54 -0.07 -0.13 -0.04 2.79 2.01 2i6aA1 ASN 155 HD21 -0.74 -0.07 -0.03 -0.04 7.03 6.15 2i6aA1 ASN 155 HD22 -0.88 0.62 0.06 -0.04 7.74 7.50 2i6aA1 TRP 156 H 0.18 0.74 0.01 -0.55 7.97 8.35 2i6aA1 TRP 156 HA -0.00 -0.00 0.52 -0.75 4.62 4.38 2i6aA1 TRP 156 HB2 -0.04 0.29 0.17 -0.04 3.23 3.61 2i6aA1 TRP 156 HB3 -0.05 0.01 0.00 -0.04 3.23 3.15 2i6aA1 TRP 156 HD1 -0.06 0.00 -0.20 -0.04 7.22 6.92 2i6aA1 TRP 156 HE1 -0.12 0.03 -0.05 -0.04 10.20 10.02 2i6aA1 TRP 156 HE3 -0.03 0.11 -0.00 -0.04 7.59 7.63 2i6aA1 TRP 156 HZ2 -0.46 0.05 -0.06 -0.04 7.44 6.92 2i6aA1 TRP 156 HZ3 -0.06 -0.09 -0.15 -0.04 7.13 6.79 2i6aA1 TRP 156 HH2 -0.09 0.11 -0.20 -0.04 7.19 6.98 2i6aA1 MET 157 H 0.03 0.27 -0.66 -0.55 8.47 7.56 2i6aA1 MET 157 HA -0.07 0.03 0.35 -0.75 4.52 4.08 2i6aA1 MET 157 HB2 0.03 0.04 0.07 -0.04 2.15 2.25 2i6aA1 MET 157 HB3 -0.01 0.16 0.03 -0.04 2.03 2.17 2i6aA1 MET 157 HG2 -0.02 0.03 -0.21 -0.04 2.63 2.40 2i6aA1 MET 157 HG3 -0.01 -0.01 -0.06 -0.04 2.56 2.43 2i6aA1 MET 157 HE3 0.02 -0.03 -0.14 -0.04 2.10 1.91 2i6aA1 LEU 158 H -0.04 0.29 -0.21 -0.55 8.37 7.86 2i6aA1 LEU 158 HA -0.04 0.11 0.47 -0.75 4.35 4.14 2i6aA1 LEU 158 HB2 0.21 0.07 0.10 -0.04 1.64 1.99 2i6aA1 LEU 158 HB3 0.10 -0.01 0.03 -0.04 1.64 1.71 2i6aA1 LEU 158 HG -0.02 0.17 0.13 -0.04 1.64 1.88 2i6aA1 LEU 158 HD13 0.07 -0.03 -0.01 -0.04 0.93 0.92 2i6aA1 LEU 158 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 2i6aA1 VAL 159 H -0.42 0.23 -0.35 -0.55 8.24 7.15 2i6aA1 VAL 159 HA -0.80 0.00 0.39 -0.75 4.13 2.97 2i6aA1 VAL 159 HB -1.50 0.20 0.13 -0.04 2.12 0.91 2i6aA1 VAL 159 HG13 -1.34 -0.01 -0.17 -0.04 0.97 -0.59 2i6aA1 VAL 159 HG23 -1.31 -0.02 -0.02 -0.04 0.95 -0.44 2i6aA1 GLU 160 H -0.68 0.31 -0.27 -0.55 8.60 7.42 2i6aA1 GLU 160 HA -0.29 0.06 0.34 -0.75 4.29 3.64 2i6aA1 GLU 160 HB2 -0.19 0.12 0.10 -0.04 2.09 2.08 2i6aA1 GLU 160 HB3 -0.04 -0.05 0.10 -0.04 1.99 1.96 2i6aA1 GLU 160 HG2 -0.80 -0.05 -0.02 -0.04 2.34 1.43 2i6aA1 GLU 160 HG3 -0.61 0.15 0.03 -0.04 2.34 1.87 2i6aA1 LYS 161 H -0.17 0.21 -0.81 -0.55 8.42 7.10 2i6aA1 LYS 161 HA -0.03 0.05 0.71 -0.75 4.32 4.30 2i6aA1 LYS 161 HB2 -0.04 0.16 0.10 -0.04 1.87 2.04 2i6aA1 LYS 161 HB3 -0.01 0.06 -0.06 -0.04 1.79 1.74 2i6aA1 LYS 161 HG2 -0.01 -0.07 -0.00 -0.04 1.46 1.34 2i6aA1 LYS 161 HG3 -0.04 0.00 -0.08 -0.04 1.46 1.30 2i6aA1 LYS 161 HD2 0.00 -0.13 -0.06 -0.04 1.69 1.47 2i6aA1 LYS 161 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 2i6aA1 LYS 161 HE2 0.02 0.13 -0.06 -0.04 2.99 3.04 2i6aA1 LYS 161 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2i6aA1 ALA 162 H -0.09 0.23 -0.12 -0.55 8.40 7.87 2i6aA1 ALA 162 HA 0.02 0.11 0.81 -0.75 4.34 4.53 2i6aA1 ALA 162 HB3 0.05 0.01 -0.11 -0.04 1.41 1.31 2i6aA1 ARG 163 H 0.03 0.55 0.46 -0.55 8.46 8.95 2i6aA1 ARG 163 HA 0.04 0.14 0.79 -0.75 4.34 4.55 2i6aA1 ARG 163 HB2 0.02 0.02 0.25 -0.04 1.90 2.16 2i6aA1 ARG 163 HB3 0.02 -0.06 0.15 -0.04 1.80 1.87 2i6aA1 ARG 163 HG2 0.01 0.07 0.10 -0.04 1.67 1.81 2i6aA1 ARG 163 HG3 0.01 -0.00 0.14 -0.04 1.67 1.77 2i6aA1 ARG 163 HD2 0.02 -0.03 0.14 -0.04 3.22 3.31 2i6aA1 ARG 163 HD3 0.02 0.08 0.01 -0.04 3.22 3.29 2i6aA1 VAL 164 H 0.05 0.40 0.37 -0.55 8.24 8.51 2i6aA1 VAL 164 HA 0.08 0.24 1.13 -0.75 4.13 4.82 2i6aA1 VAL 164 HB 0.05 -0.07 0.10 -0.04 2.12 2.16 2i6aA1 VAL 164 HG13 0.08 -0.02 -0.10 -0.04 0.97 0.88 2i6aA1 VAL 164 HG23 0.04 0.01 -0.15 -0.04 0.95 0.81 2i6aA1 CYS 165 H 0.10 0.74 0.36 -0.55 8.50 9.16 2i6aA1 CYS 165 HA 0.19 0.28 1.06 -0.75 4.58 5.35 2i6aA1 CYS 165 HB2 0.26 0.00 0.14 -0.04 2.97 3.34 2i6aA1 CYS 165 HB3 0.31 -0.10 0.03 -0.04 2.97 3.16 2i6aA1 TYR 166 H 0.07 0.71 0.42 -0.55 8.29 8.94 2i6aA1 TYR 166 HA -0.20 0.34 0.90 -0.75 4.56 4.84 2i6aA1 TYR 166 HB2 -0.05 0.09 -0.20 -0.04 3.06 2.87 2i6aA1 TYR 166 HB3 -0.08 -0.01 -0.02 -0.04 2.98 2.83 2i6aA1 TYR 166 HD2 -0.04 0.08 -0.25 -0.04 7.15 6.89 2i6aA1 TYR 166 HE2 -0.03 -0.03 -0.29 -0.04 6.85 6.45 2i6aA1 ILE 167 H -0.57 0.60 0.23 -0.55 8.25 7.96 2i6aA1 ILE 167 HA -0.39 0.11 0.91 -0.75 4.18 4.05 2i6aA1 ILE 167 HB -0.01 0.04 0.11 -0.04 1.89 2.00 2i6aA1 ILE 167 HG12 -0.09 0.01 0.05 -0.04 1.49 1.42 2i6aA1 ILE 167 HG13 -0.02 0.00 -0.55 -0.04 1.21 0.60 2i6aA1 ILE 167 HG23 0.04 0.07 -0.01 -0.04 0.93 0.99 2i6aA1 ILE 167 HD13 0.41 0.01 -0.08 -0.04 0.88 1.17 2i6aA1 ALA 168 H -0.39 0.11 0.18 -0.55 8.40 7.76 2i6aA1 ALA 168 HA -0.24 0.06 0.67 -0.75 4.34 4.07 2i6aA1 ALA 168 HB3 0.01 -0.01 0.12 -0.04 1.41 1.48 2i6aA1 GLY 169 H -0.17 0.18 0.16 -0.55 8.43 8.05 2i6aA1 GLY 169 HA2 -0.01 0.17 0.30 -0.51 4.01 3.96 2i6aA1 GLY 169 HA3 -0.13 0.23 0.31 -0.51 4.01 3.91 2i6aA1 PHE 170 H -0.18 -0.04 -0.47 -0.55 8.34 7.10 2i6aA1 PHE 170 HA -0.09 0.09 0.33 -0.75 4.62 4.19 2i6aA1 PHE 170 HB2 0.03 -0.08 -0.04 -0.04 3.15 3.02 2i6aA1 PHE 170 HB3 0.08 0.04 -0.09 -0.04 3.06 3.06 2i6aA1 PHE 170 HD2 0.01 -0.03 -0.00 -0.04 7.28 7.21 2i6aA1 PHE 170 HE2 -0.05 0.01 -0.07 -0.04 7.38 7.23 2i6aA1 PHE 170 HZ 0.00 0.09 -0.04 -0.04 7.32 7.33 2i6aA1 PHE 171 H 0.24 0.49 -0.51 -0.55 8.34 8.00 2i6aA1 PHE 171 HA 0.07 0.09 0.44 -0.75 4.62 4.47 2i6aA1 PHE 171 HB2 0.02 -0.10 0.07 -0.04 3.15 3.11 2i6aA1 PHE 171 HB3 0.02 0.15 -0.02 -0.04 3.06 3.17 2i6aA1 PHE 171 HD2 0.02 -0.02 -0.16 -0.04 7.28 7.09 2i6aA1 PHE 171 HE2 -0.04 0.08 -0.08 -0.04 7.38 7.30 2i6aA1 PHE 171 HZ -0.38 -0.00 -0.08 -0.04 7.32 6.82 2i6aA1 LEU 172 H 0.07 0.56 -0.25 -0.55 8.37 8.20 2i6aA1 LEU 172 HA 0.02 0.01 0.19 -0.75 4.35 3.82 2i6aA1 LEU 172 HB2 -0.01 0.12 0.04 -0.04 1.64 1.74 2i6aA1 LEU 172 HB3 0.10 -0.02 -0.02 -0.04 1.64 1.66 2i6aA1 LEU 172 HG 0.09 -0.07 0.03 -0.04 1.64 1.65 2i6aA1 LEU 172 HD13 0.08 0.00 -0.07 -0.04 0.93 0.90 2i6aA1 LEU 172 HD23 0.12 -0.00 -0.09 -0.04 0.89 0.87 2i6aA1 THR 173 H -0.06 0.21 -0.58 -0.55 8.28 7.31 2i6aA1 THR 173 HA 0.15 0.14 0.51 -0.75 4.39 4.44 2i6aA1 THR 173 HB 0.13 0.02 0.10 -0.04 4.32 4.52 2i6aA1 THR 173 HG23 -0.78 -0.01 -0.05 -0.04 1.22 0.33 2i6aA1 VAL 174 H -0.19 0.42 -0.49 -0.55 8.24 7.43 2i6aA1 VAL 174 HA -0.06 0.21 0.90 -0.75 4.13 4.43 2i6aA1 VAL 174 HB -0.77 -0.02 0.13 -0.04 2.12 1.42 2i6aA1 VAL 174 HG13 -0.09 0.09 -0.11 -0.04 0.97 0.81 2i6aA1 VAL 174 HG23 0.03 -0.03 -0.18 -0.04 0.95 0.73 2i6aA1 SER 175 H -0.62 0.42 0.11 -0.55 8.46 7.83 2i6aA1 SER 175 HA -0.08 0.22 0.76 -0.75 4.49 4.64 2i6aA1 SER 175 HB2 -0.15 0.21 -0.21 -0.04 3.95 3.75 2i6aA1 SER 175 HB3 -0.14 -0.08 0.14 -0.04 3.93 3.81 2i6aA1 PRO 176 HA 0.07 0.04 0.35 -0.51 4.44 4.39 2i6aA1 PRO 176 HB2 0.05 0.05 -0.03 -0.04 2.28 2.31 2i6aA1 PRO 176 HB3 0.08 0.06 0.12 -0.04 2.02 2.23 2i6aA1 PRO 176 HG2 0.06 0.05 0.06 -0.04 2.03 2.16 2i6aA1 PRO 176 HG3 0.08 0.23 0.13 -0.04 2.03 2.44 2i6aA1 PRO 176 HD2 0.01 0.12 0.06 -0.04 3.68 3.83 2i6aA1 PRO 176 HD3 -0.02 0.23 -0.23 -0.04 3.65 3.59 2i6aA1 GLU 177 H 0.03 0.14 -0.28 -0.55 8.60 7.95 2i6aA1 GLU 177 HA 0.03 0.15 0.45 -0.75 4.29 4.16 2i6aA1 GLU 177 HB2 0.04 -0.08 0.08 -0.04 2.09 2.09 2i6aA1 GLU 177 HB3 0.02 0.04 0.02 -0.04 1.99 2.02 2i6aA1 GLU 177 HG2 0.01 0.04 0.03 -0.04 2.34 2.37 2i6aA1 GLU 177 HG3 0.01 0.07 0.02 -0.04 2.34 2.40 2i6aA1 SER 178 H 0.13 0.13 -0.18 -0.55 8.46 7.99 2i6aA1 SER 178 HA 0.22 0.05 0.35 -0.75 4.49 4.35 2i6aA1 SER 178 HB2 0.37 0.18 0.06 -0.04 3.95 4.52 2i6aA1 SER 178 HB3 0.46 0.04 -0.12 -0.04 3.93 4.27 2i6aA1 VAL 179 H 0.20 0.34 -0.19 -0.55 8.24 8.04 2i6aA1 VAL 179 HA 0.28 0.06 0.45 -0.75 4.13 4.16 2i6aA1 VAL 179 HB 0.16 0.08 0.09 -0.04 2.12 2.41 2i6aA1 VAL 179 HG13 0.32 0.01 -0.11 -0.04 0.97 1.15 2i6aA1 VAL 179 HG23 0.33 0.02 -0.11 -0.04 0.95 1.16 2i6aA1 LEU 180 H 0.06 0.65 -0.10 -0.55 8.37 8.43 2i6aA1 LEU 180 HA -0.15 0.04 0.24 -0.75 4.35 3.73 2i6aA1 LEU 180 HB2 0.00 0.07 0.19 -0.04 1.64 1.85 2i6aA1 LEU 180 HB3 -0.06 -0.00 -0.07 -0.04 1.64 1.46 2i6aA1 LEU 180 HG 0.03 -0.02 0.00 -0.04 1.64 1.61 2i6aA1 LEU 180 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.85 2i6aA1 LEU 180 HD23 -0.05 0.04 -0.02 -0.04 0.89 0.81 2i6aA1 LYS 181 H 0.03 0.50 -0.16 -0.55 8.42 8.23 2i6aA1 LYS 181 HA -0.03 0.01 0.34 -0.75 4.32 3.88 2i6aA1 LYS 181 HB2 0.01 0.05 0.11 -0.04 1.87 2.00 2i6aA1 LYS 181 HB3 0.16 0.06 0.05 -0.04 1.79 2.02 2i6aA1 LYS 181 HG2 -0.23 0.04 -0.07 -0.04 1.46 1.16 2i6aA1 LYS 181 HG3 -0.21 -0.04 -0.03 -0.04 1.46 1.14 2i6aA1 LYS 181 HD2 -0.08 -0.15 -0.12 -0.04 1.69 1.31 2i6aA1 LYS 181 HD3 0.15 0.05 -0.13 -0.04 1.68 1.70 2i6aA1 LYS 181 HE2 -0.65 0.04 -0.17 -0.04 2.99 2.17 2i6aA1 LYS 181 HE3 -2.34 0.07 -0.09 -0.04 2.99 0.58 2i6aA1 VAL 182 H 0.17 0.42 -0.25 -0.55 8.24 8.03 2i6aA1 VAL 182 HA 0.30 0.05 0.39 -0.75 4.13 4.11 2i6aA1 VAL 182 HB 0.31 0.02 0.12 -0.04 2.12 2.53 2i6aA1 VAL 182 HG13 0.16 -0.01 -0.07 -0.04 0.97 1.02 2i6aA1 VAL 182 HG23 0.29 0.11 0.03 -0.04 0.95 1.34 2i6aA1 ALA 183 H -0.29 0.82 -0.00 -0.55 8.40 8.38 2i6aA1 ALA 183 HA -1.23 -0.00 0.23 -0.75 4.34 2.58 2i6aA1 ALA 183 HB3 -0.91 -0.02 0.04 -0.04 1.41 0.48 2i6aA1 HIS 184 H -0.27 1.00 0.05 -0.55 8.41 8.64 2i6aA1 HIS 184 HA -0.46 -0.02 0.40 -0.75 4.63 3.80 2i6aA1 HIS 184 HB2 -0.40 -0.01 0.08 -0.04 3.26 2.89 2i6aA1 HIS 184 HB3 -0.13 0.05 0.07 -0.04 3.20 3.15 2i6aA1 HIS 184 HD2 -0.01 0.05 -0.37 -0.04 6.97 6.60 2i6aA1 HIS 184 HE1 0.05 -0.01 -0.01 -0.04 7.75 7.73 2i6aA1 HIS 185 H 0.22 0.56 -0.26 -0.55 8.41 8.38 2i6aA1 HIS 185 HA 0.20 -0.05 0.45 -0.75 4.63 4.48 2i6aA1 HIS 185 HB2 0.47 -0.05 0.07 -0.04 3.26 3.71 2i6aA1 HIS 185 HB3 0.23 0.18 0.13 -0.04 3.20 3.71 2i6aA1 HIS 185 HD2 0.41 -0.08 -0.02 -0.04 6.97 7.24 2i6aA1 HIS 185 HE1 -0.05 0.15 -0.09 -0.04 7.75 7.72 2i6aA1 ALA 186 H 0.12 0.53 -0.08 -0.55 8.40 8.42 2i6aA1 ALA 186 HA 0.05 0.06 0.38 -0.75 4.34 4.09 2i6aA1 ALA 186 HB3 0.22 0.07 -0.10 -0.04 1.41 1.56 2i6aA1 SER 187 H -0.01 0.41 -0.21 -0.55 8.46 8.11 2i6aA1 SER 187 HA 0.04 0.03 0.39 -0.75 4.49 4.19 2i6aA1 SER 187 HB2 0.06 0.11 0.18 -0.04 3.95 4.26 2i6aA1 SER 187 HB3 -0.11 0.02 0.10 -0.04 3.93 3.90 2i6aA1 GLU 188 H -0.10 0.55 0.04 -0.55 8.60 8.54 2i6aA1 GLU 188 HA -0.03 -0.02 0.42 -0.75 4.29 3.90 2i6aA1 GLU 188 HB2 0.00 0.09 0.13 -0.04 2.09 2.27 2i6aA1 GLU 188 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 2i6aA1 GLU 188 HG2 0.02 -0.05 0.06 -0.04 2.34 2.33 2i6aA1 GLU 188 HG3 -0.11 0.09 0.08 -0.04 2.34 2.37 2i6aA1 ASN 189 H -0.13 0.37 -0.56 -0.55 8.53 7.66 2i6aA1 ASN 189 HA -0.05 0.13 0.97 -0.75 4.76 5.06 2i6aA1 ASN 189 HB2 -0.23 0.11 0.04 -0.04 2.88 2.76 2i6aA1 ASN 189 HB3 -0.07 -0.03 0.15 -0.04 2.79 2.80 2i6aA1 ASN 189 HD21 -0.01 -0.10 -0.09 -0.04 7.03 6.79 2i6aA1 ASN 189 HD22 -0.03 0.04 -0.02 -0.04 7.74 7.69 2i6aA1 ASN 190 H -0.02 0.39 -0.19 -0.55 8.53 8.15 2i6aA1 ASN 190 HA 0.01 -0.01 0.39 -0.75 4.76 4.41 2i6aA1 ASN 190 HB2 0.00 -0.06 -0.09 -0.04 2.88 2.69 2i6aA1 ASN 190 HB3 0.00 0.08 0.04 -0.04 2.79 2.88 2i6aA1 ASN 190 HD21 0.01 -0.04 -0.00 -0.04 7.03 6.95 2i6aA1 ASN 190 HD22 0.01 0.00 0.05 -0.04 7.74 7.76 2i6aA1 ARG 191 H 0.02 0.72 0.06 -0.55 8.46 8.72 2i6aA1 ARG 191 HA 0.05 0.19 0.90 -0.75 4.34 4.72 2i6aA1 ARG 191 HB2 0.06 -0.15 0.06 -0.04 1.90 1.83 2i6aA1 ARG 191 HB3 0.11 -0.02 -0.12 -0.04 1.80 1.73 2i6aA1 ARG 191 HG2 0.08 0.09 -0.02 -0.04 1.67 1.78 2i6aA1 ARG 191 HG3 0.05 0.02 0.14 -0.04 1.67 1.84 2i6aA1 ARG 191 HD2 0.01 0.23 -0.20 -0.04 3.22 3.21 2i6aA1 ARG 191 HD3 -0.05 -0.17 -0.21 -0.04 3.22 2.75 2i6aA1 ILE 192 H 0.08 0.72 0.35 -0.55 8.25 8.84 2i6aA1 ILE 192 HA 0.11 0.09 0.70 -0.75 4.18 4.33 2i6aA1 ILE 192 HB 0.07 0.01 0.24 -0.04 1.89 2.18 2i6aA1 ILE 192 HG12 0.05 -0.03 -0.04 -0.04 1.49 1.43 2i6aA1 ILE 192 HG13 0.05 0.06 -0.04 -0.04 1.21 1.24 2i6aA1 ILE 192 HG23 0.07 -0.04 -0.10 -0.04 0.93 0.82 2i6aA1 ILE 192 HD13 0.04 -0.00 -0.00 -0.04 0.88 0.87 2i6aA1 PHE 193 H 0.21 0.22 0.27 -0.55 8.34 8.50 2i6aA1 PHE 193 HA 0.12 0.17 1.10 -0.75 4.62 5.25 2i6aA1 PHE 193 HB2 0.11 0.05 0.04 -0.04 3.15 3.30 2i6aA1 PHE 193 HB3 0.11 0.25 0.29 -0.04 3.06 3.67 2i6aA1 PHE 193 HD2 0.12 0.03 -0.26 -0.04 7.28 7.13 2i6aA1 PHE 193 HE2 0.12 -0.07 -0.19 -0.04 7.38 7.19 2i6aA1 PHE 193 HZ 0.10 -0.14 -0.09 -0.04 7.32 7.14 2i6aA1 THR 194 H -0.42 0.66 0.31 -0.55 8.28 8.28 2i6aA1 THR 194 HA -0.07 0.22 1.18 -0.75 4.39 4.97 2i6aA1 THR 194 HB 0.28 0.04 0.11 -0.04 4.32 4.71 2i6aA1 THR 194 HG23 0.07 -0.01 -0.17 -0.04 1.22 1.07 2i6aA1 LEU 195 H 0.08 0.56 0.40 -0.55 8.37 8.87 2i6aA1 LEU 195 HA -0.14 0.32 0.93 -0.75 4.35 4.71 2i6aA1 LEU 195 HB2 0.07 0.07 -0.22 -0.04 1.64 1.53 2i6aA1 LEU 195 HB3 0.06 0.00 -0.06 -0.04 1.64 1.60 2i6aA1 LEU 195 HG 0.00 -0.16 0.13 -0.04 1.64 1.57 2i6aA1 LEU 195 HD13 0.14 0.05 -0.05 -0.04 0.93 1.03 2i6aA1 LEU 195 HD23 0.09 -0.01 -0.10 -0.04 0.89 0.84 2i6aA1 ASN 196 H -0.05 0.21 0.39 -0.55 8.53 8.54 2i6aA1 ASN 196 HA 0.19 0.29 1.00 -0.75 4.76 5.49 2i6aA1 ASN 196 HB2 0.13 0.10 0.02 -0.04 2.88 3.08 2i6aA1 ASN 196 HB3 -0.08 -0.30 0.13 -0.04 2.79 2.50 2i6aA1 ASN 196 HD21 0.02 0.07 -0.07 -0.04 7.03 7.00 2i6aA1 ASN 196 HD22 0.31 0.06 -0.10 -0.04 7.74 7.97 2i6aA1 LEU 197 H -0.01 0.50 0.31 -0.55 8.37 8.63 2i6aA1 LEU 197 HA -0.11 0.21 0.65 -0.75 4.35 4.35 2i6aA1 LEU 197 HB2 -0.09 -0.13 0.19 -0.04 1.64 1.58 2i6aA1 LEU 197 HB3 -0.12 -0.05 0.05 -0.04 1.64 1.48 2i6aA1 LEU 197 HG -0.09 0.19 0.03 -0.04 1.64 1.73 2i6aA1 LEU 197 HD13 -0.19 0.01 -0.20 -0.04 0.93 0.50 2i6aA1 LEU 197 HD23 -0.31 0.02 -0.02 -0.04 0.89 0.54 2i6aA1 SER 198 H -0.17 0.05 -0.10 -0.55 8.46 7.69 2i6aA1 SER 198 HA -0.40 0.02 0.38 -0.75 4.49 3.73 2i6aA1 SER 198 HB2 -0.86 0.23 -0.30 -0.04 3.95 2.98 2i6aA1 SER 198 HB3 -2.50 0.02 -0.09 -0.04 3.93 1.31 2i6aA1 ALA 199 H -0.39 1.03 0.43 -0.55 8.40 8.93 2i6aA1 ALA 199 HA -0.13 0.08 0.50 -0.75 4.34 4.03 2i6aA1 ALA 199 HB3 -0.34 0.04 -0.04 -0.04 1.41 1.03 2i6aA1 PRO 200 HA -0.06 0.12 0.41 -0.51 4.44 4.40 2i6aA1 PRO 200 HB2 0.06 0.07 0.12 -0.04 2.28 2.48 2i6aA1 PRO 200 HB3 -0.01 0.12 0.08 -0.04 2.02 2.17 2i6aA1 PRO 200 HG2 0.02 0.10 0.05 -0.04 2.03 2.16 2i6aA1 PRO 200 HG3 -0.03 0.03 -0.16 -0.04 2.03 1.83 2i6aA1 PRO 200 HD2 0.05 0.17 0.25 -0.04 3.68 4.12 2i6aA1 PRO 200 HD3 -0.04 0.04 0.10 -0.04 3.65 3.72 2i6aA1 PHE 201 H 0.16 0.15 -0.13 -0.55 8.34 7.97 2i6aA1 PHE 201 HA -0.15 0.11 0.38 -0.75 4.62 4.21 2i6aA1 PHE 201 HB2 0.46 0.06 0.15 -0.04 3.15 3.78 2i6aA1 PHE 201 HB3 0.20 0.08 0.16 -0.04 3.06 3.46 2i6aA1 PHE 201 HD2 0.28 0.13 -0.11 -0.04 7.28 7.54 2i6aA1 PHE 201 HE2 0.14 0.02 -0.18 -0.04 7.38 7.31 2i6aA1 PHE 201 HZ 0.26 -0.01 -0.11 -0.04 7.32 7.42 2i6aA1 ILE 202 H -0.36 0.25 -0.46 -0.55 8.25 7.12 2i6aA1 ILE 202 HA 0.11 0.06 0.27 -0.75 4.18 3.86 2i6aA1 ILE 202 HB -0.26 0.30 0.18 -0.04 1.89 2.07 2i6aA1 ILE 202 HG12 -1.02 -0.14 -0.09 -0.04 1.49 0.20 2i6aA1 ILE 202 HG13 -0.57 -0.11 -0.20 -0.04 1.21 0.29 2i6aA1 ILE 202 HG23 -0.06 -0.00 -0.12 -0.04 0.93 0.71 2i6aA1 ILE 202 HD13 -0.31 0.04 -0.14 -0.04 0.88 0.43 2i6aA1 SER 203 H -0.04 0.29 -0.09 -0.55 8.46 8.08 2i6aA1 SER 203 HA 0.07 0.10 0.59 -0.75 4.49 4.49 2i6aA1 SER 203 HB2 -0.02 0.05 -0.04 -0.04 3.95 3.90 2i6aA1 SER 203 HB3 -0.04 0.07 0.01 -0.04 3.93 3.93 2i6aA1 GLN 204 H -0.12 0.14 -0.33 -0.55 8.47 7.61 2i6aA1 GLN 204 HA -0.23 0.22 0.80 -0.75 4.36 4.40 2i6aA1 GLN 204 HB2 -1.26 -0.05 0.14 -0.04 2.15 0.94 2i6aA1 GLN 204 HB3 -0.86 0.02 0.05 -0.04 2.02 1.19 2i6aA1 GLN 204 HG2 -0.20 0.04 -0.07 -0.04 2.40 2.12 2i6aA1 GLN 204 HG3 -0.19 0.44 -0.03 -0.04 2.39 2.57 2i6aA1 GLN 204 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.86 2i6aA1 GLN 204 HE22 -0.11 0.06 -0.02 -0.04 7.69 7.58 2i6aA1 PHE 205 H -0.01 0.55 0.16 -0.55 8.34 8.49 2i6aA1 PHE 205 HA -0.05 0.25 0.92 -0.75 4.62 4.99 2i6aA1 PHE 205 HB2 0.04 0.00 0.06 -0.04 3.15 3.21 2i6aA1 PHE 205 HB3 -0.18 0.01 0.16 -0.04 3.06 3.01 2i6aA1 PHE 205 HD2 0.15 0.05 -0.04 -0.04 7.28 7.40 2i6aA1 PHE 205 HE2 0.08 -0.00 -0.00 -0.04 7.38 7.41 2i6aA1 PHE 205 HZ 0.06 0.01 -0.01 -0.04 7.32 7.35 2i6aA1 TYR 206 H 0.27 0.21 -0.11 -0.55 8.29 8.11 2i6aA1 TYR 206 HA 0.12 0.21 0.86 -0.75 4.56 4.99 2i6aA1 TYR 206 HB2 0.11 0.14 0.13 -0.04 3.06 3.39 2i6aA1 TYR 206 HB3 0.10 -0.08 0.16 -0.04 2.98 3.12 2i6aA1 TYR 206 HD2 0.21 0.06 -0.11 -0.04 7.15 7.27 2i6aA1 TYR 206 HE2 0.33 0.02 -0.04 -0.04 6.85 7.12 2i6aA1 LYS 207 H 0.09 0.21 -0.16 -0.55 8.42 8.00 2i6aA1 LYS 207 HA 0.10 0.03 0.32 -0.75 4.32 4.01 2i6aA1 LYS 207 HB2 0.01 0.03 -0.05 -0.04 1.87 1.82 2i6aA1 LYS 207 HB3 -0.02 0.06 0.08 -0.04 1.79 1.87 2i6aA1 LYS 207 HG2 -0.01 0.19 -0.06 -0.04 1.46 1.53 2i6aA1 LYS 207 HG3 0.01 -0.08 -0.12 -0.04 1.46 1.23 2i6aA1 LYS 207 HD2 -0.06 -0.02 0.01 -0.04 1.69 1.58 2i6aA1 LYS 207 HD3 -0.10 0.06 0.10 -0.04 1.68 1.69 2i6aA1 LYS 207 HE2 -0.06 0.05 0.16 -0.04 2.99 3.10 2i6aA1 LYS 207 HE3 -0.01 -0.07 0.04 -0.04 2.99 2.91 2i6aA1 GLU 208 H 0.07 0.09 -0.41 -0.55 8.60 7.80 2i6aA1 GLU 208 HA 0.06 0.13 0.42 -0.75 4.29 4.14 2i6aA1 GLU 208 HB2 0.04 0.02 0.05 -0.04 2.09 2.15 2i6aA1 GLU 208 HB3 0.05 -0.02 0.05 -0.04 1.99 2.03 2i6aA1 GLU 208 HG2 0.05 0.01 -0.07 -0.04 2.34 2.29 2i6aA1 GLU 208 HG3 0.04 0.04 0.02 -0.04 2.34 2.39 2i6aA1 SER 209 H 0.13 0.18 -0.03 -0.55 8.46 8.19 2i6aA1 SER 209 HA 0.10 0.08 0.52 -0.75 4.49 4.43 2i6aA1 SER 209 HB2 0.20 0.06 0.18 -0.04 3.95 4.35 2i6aA1 SER 209 HB3 0.14 -0.04 -0.07 -0.04 3.93 3.92 2i6aA1 LEU 210 H 0.14 0.49 -0.15 -0.55 8.37 8.31 2i6aA1 LEU 210 HA 0.13 0.02 0.46 -0.75 4.35 4.21 2i6aA1 LEU 210 HB2 0.13 -0.04 -0.04 -0.04 1.64 1.66 2i6aA1 LEU 210 HB3 0.15 0.04 0.04 -0.04 1.64 1.84 2i6aA1 LEU 210 HG 0.24 0.09 -0.30 -0.04 1.64 1.63 2i6aA1 LEU 210 HD13 0.07 -0.02 -0.02 -0.04 0.93 0.92 2i6aA1 LEU 210 HD23 0.22 -0.02 -0.11 -0.04 0.89 0.94 2i6aA1 MET 211 H 0.11 0.79 -0.01 -0.55 8.47 8.82 2i6aA1 MET 211 HA 0.14 0.07 0.49 -0.75 4.52 4.47 2i6aA1 MET 211 HB2 0.07 0.13 0.16 -0.04 2.15 2.47 2i6aA1 MET 211 HB3 0.07 0.01 0.07 -0.04 2.03 2.14 2i6aA1 MET 211 HG2 0.06 -0.03 0.10 -0.04 2.63 2.72 2i6aA1 MET 211 HG3 0.01 0.01 0.02 -0.04 2.56 2.56 2i6aA1 MET 211 HE3 0.14 0.02 0.03 -0.04 2.10 2.25 2i6aA1 LYS 212 H 0.11 0.25 -0.36 -0.55 8.42 7.86 2i6aA1 LYS 212 HA 0.10 0.08 0.43 -0.75 4.32 4.18 2i6aA1 LYS 212 HB2 0.08 0.26 0.20 -0.04 1.87 2.37 2i6aA1 LYS 212 HB3 0.10 0.01 0.08 -0.04 1.79 1.95 2i6aA1 LYS 212 HG2 0.11 -0.02 -0.02 -0.04 1.46 1.49 2i6aA1 LYS 212 HG3 0.09 0.00 0.06 -0.04 1.46 1.57 2i6aA1 LYS 212 HD2 0.07 -0.03 -0.02 -0.04 1.69 1.66 2i6aA1 LYS 212 HD3 0.06 -0.05 -0.02 -0.04 1.68 1.63 2i6aA1 LYS 212 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.97 2i6aA1 LYS 212 HE3 0.06 0.05 -0.00 -0.04 2.99 3.06 2i6aA1 VAL 213 H 0.14 0.17 -0.43 -0.55 8.24 7.58 2i6aA1 VAL 213 HA 0.22 0.10 0.68 -0.75 4.13 4.38 2i6aA1 VAL 213 HB 0.16 0.10 0.18 -0.04 2.12 2.51 2i6aA1 VAL 213 HG13 0.25 -0.03 -0.21 -0.04 0.97 0.94 2i6aA1 VAL 213 HG23 0.11 -0.03 -0.01 -0.04 0.95 0.98 2i6aA1 MET 214 H 0.14 0.27 -0.22 -0.55 8.47 8.12 2i6aA1 MET 214 HA 0.14 -0.08 0.32 -0.75 4.52 4.15 2i6aA1 MET 214 HB2 0.15 0.02 0.12 -0.04 2.15 2.39 2i6aA1 MET 214 HB3 0.11 0.15 0.00 -0.04 2.03 2.26 2i6aA1 MET 214 HG2 0.17 -0.02 -0.04 -0.04 2.63 2.70 2i6aA1 MET 214 HG3 0.09 0.12 -0.04 -0.04 2.56 2.69 2i6aA1 MET 214 HE3 -0.04 -0.04 -0.08 -0.04 2.10 1.90 2i6aA1 PRO 215 HA -0.08 0.55 0.67 -0.51 4.44 5.07 2i6aA1 PRO 215 HB2 -0.53 -0.03 -0.05 -0.04 2.28 1.63 2i6aA1 PRO 215 HB3 -0.21 -0.02 -0.07 -0.04 2.02 1.68 2i6aA1 PRO 215 HG2 -0.03 -0.01 -0.01 -0.04 2.03 1.94 2i6aA1 PRO 215 HG3 -0.02 0.08 -0.03 -0.04 2.03 2.02 2i6aA1 PRO 215 HD2 0.11 0.18 -0.62 -0.04 3.68 3.31 2i6aA1 PRO 215 HD3 0.08 0.23 -0.12 -0.04 3.65 3.79 2i6aA1 TYR 216 H 0.12 0.38 -0.39 -0.55 8.29 7.85 2i6aA1 TYR 216 HA 0.01 0.09 0.75 -0.75 4.56 4.65 2i6aA1 TYR 216 HB2 -0.11 0.13 0.03 -0.04 3.06 3.06 2i6aA1 TYR 216 HB3 -0.16 -0.00 0.05 -0.04 2.98 2.83 2i6aA1 TYR 216 HD2 -0.06 0.08 -0.02 -0.04 7.15 7.12 2i6aA1 TYR 216 HE2 -0.10 0.04 -0.01 -0.04 6.85 6.73 2i6aA1 VAL 217 H 0.17 0.20 -0.26 -0.55 8.24 7.80 2i6aA1 VAL 217 HA 0.40 0.12 0.56 -0.75 4.13 4.46 2i6aA1 VAL 217 HB 0.11 0.15 0.09 -0.04 2.12 2.42 2i6aA1 VAL 217 HG13 0.02 -0.03 -0.34 -0.04 0.97 0.58 2i6aA1 VAL 217 HG23 0.28 -0.01 -0.17 -0.04 0.95 1.00 2i6aA1 ASP 218 H 0.17 0.76 0.46 -0.55 8.40 9.24 2i6aA1 ASP 218 HA 0.04 0.14 0.50 -0.75 4.63 4.56 2i6aA1 ASP 218 HB2 0.08 -0.09 0.19 -0.04 2.71 2.84 2i6aA1 ASP 218 HB3 0.04 -0.00 0.04 -0.04 2.70 2.74 2i6aA1 ILE 219 H -0.04 0.26 0.16 -0.55 8.25 8.08 2i6aA1 ILE 219 HA -0.21 0.37 1.08 -0.75 4.18 4.67 2i6aA1 ILE 219 HB -0.25 -0.11 0.07 -0.04 1.89 1.56 2i6aA1 ILE 219 HG12 -0.09 0.17 -0.10 -0.04 1.49 1.43 2i6aA1 ILE 219 HG13 -0.02 -0.03 -0.23 -0.04 1.21 0.89 2i6aA1 ILE 219 HG23 -0.90 -0.02 -0.23 -0.04 0.93 -0.26 2i6aA1 ILE 219 HD13 0.11 -0.02 -0.09 -0.04 0.88 0.85 2i6aA1 LEU 220 H -0.30 0.80 0.39 -0.55 8.37 8.72 2i6aA1 LEU 220 HA -0.13 0.14 0.96 -0.75 4.35 4.56 2i6aA1 LEU 220 HB2 -0.10 0.13 -0.03 -0.04 1.64 1.60 2i6aA1 LEU 220 HB3 -0.19 -0.06 0.10 -0.04 1.64 1.45 2i6aA1 LEU 220 HG -0.03 -0.01 -0.02 -0.04 1.64 1.54 2i6aA1 LEU 220 HD13 -0.05 -0.00 -0.11 -0.04 0.93 0.72 2i6aA1 LEU 220 HD23 -0.22 -0.00 -0.10 -0.04 0.89 0.52 2i6aA1 PHE 221 H 0.12 0.37 0.41 -0.55 8.34 8.68 2i6aA1 PHE 221 HA -0.05 0.43 0.97 -0.75 4.62 5.22 2i6aA1 PHE 221 HB2 0.04 -0.13 0.11 -0.04 3.15 3.13 2i6aA1 PHE 221 HB3 0.00 -0.10 0.15 -0.04 3.06 3.07 2i6aA1 PHE 221 HD2 -0.02 0.05 -0.05 -0.04 7.28 7.21 2i6aA1 PHE 221 HE2 -0.70 0.01 -0.12 -0.04 7.38 6.52 2i6aA1 PHE 221 HZ -0.42 0.06 -0.14 -0.04 7.32 6.77 2i6aA1 GLY 222 H 0.25 0.48 0.40 -0.55 8.43 9.02 2i6aA1 GLY 222 HA2 0.04 -0.15 0.43 -0.51 4.01 3.82 2i6aA1 GLY 222 HA3 0.07 0.14 0.50 -0.51 4.01 4.20 2i6aA1 ASN 223 H -0.08 -0.01 0.14 -0.55 8.53 8.03 2i6aA1 ASN 223 HA -0.01 0.33 0.98 -0.75 4.76 5.30 2i6aA1 ASN 223 HB2 -0.04 0.06 0.17 -0.04 2.88 3.03 2i6aA1 ASN 223 HB3 -0.03 0.05 0.02 -0.04 2.79 2.79 2i6aA1 ASN 223 HD21 -0.03 0.01 -0.03 -0.04 7.03 6.94 2i6aA1 ASN 223 HD22 -0.02 0.11 -0.03 -0.04 7.74 7.76 2i6aA1 GLU 224 H -0.06 0.38 0.25 -0.55 8.60 8.63 2i6aA1 GLU 224 HA -0.16 0.12 0.29 -0.75 4.29 3.78 2i6aA1 GLU 224 HB2 -0.04 0.03 -0.05 -0.04 2.09 1.99 2i6aA1 GLU 224 HB3 -0.03 0.07 0.07 -0.04 1.99 2.06 2i6aA1 GLU 224 HG2 -0.01 0.09 0.10 -0.04 2.34 2.48 2i6aA1 GLU 224 HG3 -0.03 0.23 0.36 -0.04 2.34 2.87 2i6aA1 THR 225 H -0.06 0.11 -0.04 -0.55 8.28 7.74 2i6aA1 THR 225 HA -0.05 0.15 0.47 -0.75 4.39 4.21 2i6aA1 THR 225 HB -0.02 0.06 0.01 -0.04 4.32 4.32 2i6aA1 THR 225 HG23 -0.02 0.03 0.05 -0.04 1.22 1.24 2i6aA1 GLU 226 H -0.11 0.03 -0.23 -0.55 8.60 7.75 2i6aA1 GLU 226 HA -0.08 0.07 0.39 -0.75 4.29 3.90 2i6aA1 GLU 226 HB2 -0.15 -0.09 0.05 -0.04 2.09 1.86 2i6aA1 GLU 226 HB3 -0.13 0.10 -0.10 -0.04 1.99 1.82 2i6aA1 GLU 226 HG2 -0.14 -0.02 -0.36 -0.04 2.34 1.77 2i6aA1 GLU 226 HG3 -0.08 -0.02 -0.14 -0.04 2.34 2.06 2i6aA1 ALA 227 H -0.33 0.48 -0.21 -0.55 8.40 7.80 2i6aA1 ALA 227 HA -0.34 0.09 0.37 -0.75 4.34 3.70 2i6aA1 ALA 227 HB3 -1.04 0.03 -0.07 -0.04 1.41 0.29 2i6aA1 ALA 228 H -0.12 0.42 -0.18 -0.55 8.40 7.97 2i6aA1 ALA 228 HA -0.02 0.09 0.46 -0.75 4.34 4.12 2i6aA1 ALA 228 HB3 -0.03 0.02 0.12 -0.04 1.41 1.47 2i6aA1 THR 229 H -0.05 0.46 -0.08 -0.55 8.28 8.06 2i6aA1 THR 229 HA -0.05 0.06 0.46 -0.75 4.39 4.11 2i6aA1 THR 229 HB -0.04 0.02 0.13 -0.04 4.32 4.40 2i6aA1 THR 229 HG23 -0.07 0.01 -0.10 -0.04 1.22 1.02 2i6aA1 PHE 230 H 0.05 0.42 -0.28 -0.55 8.34 7.97 2i6aA1 PHE 230 HA -0.15 0.04 0.46 -0.75 4.62 4.22 2i6aA1 PHE 230 HB2 -0.11 -0.00 0.10 -0.04 3.15 3.09 2i6aA1 PHE 230 HB3 -0.13 0.06 0.08 -0.04 3.06 3.04 2i6aA1 PHE 230 HD2 -0.09 -0.04 -0.12 -0.04 7.28 6.99 2i6aA1 PHE 230 HE2 0.03 0.03 -0.07 -0.04 7.38 7.32 2i6aA1 PHE 230 HZ 0.02 0.10 -0.05 -0.04 7.32 7.34 2i6aA1 ALA 231 H -0.02 0.41 -0.27 -0.55 8.40 7.97 2i6aA1 ALA 231 HA -0.74 0.08 0.43 -0.75 4.34 3.36 2i6aA1 ALA 231 HB3 0.15 0.02 0.12 -0.04 1.41 1.66 2i6aA1 ARG 232 H -0.09 0.56 -0.06 -0.55 8.46 8.31 2i6aA1 ARG 232 HA -0.07 -0.06 0.31 -0.75 4.34 3.77 2i6aA1 ARG 232 HB2 -0.04 -0.03 0.10 -0.04 1.90 1.89 2i6aA1 ARG 232 HB3 -0.07 0.06 0.12 -0.04 1.80 1.87 2i6aA1 ARG 232 HG2 -0.06 0.07 -0.15 -0.04 1.67 1.49 2i6aA1 ARG 232 HG3 -0.03 -0.05 0.05 -0.04 1.67 1.60 2i6aA1 ARG 232 HD2 -0.04 0.00 -0.04 -0.04 3.22 3.10 2i6aA1 ARG 232 HD3 -0.03 0.00 -0.03 -0.04 3.22 3.13 2i6aA1 GLU 233 H -0.24 0.37 -0.31 -0.55 8.60 7.88 2i6aA1 GLU 233 HA -0.14 0.10 0.72 -0.75 4.29 4.23 2i6aA1 GLU 233 HB2 -0.26 -0.00 0.13 -0.04 2.09 1.91 2i6aA1 GLU 233 HB3 -0.15 0.01 0.18 -0.04 1.99 1.98 2i6aA1 GLU 233 HG2 -0.13 0.11 0.06 -0.04 2.34 2.33 2i6aA1 GLU 233 HG3 -0.13 -0.10 -0.16 -0.04 2.34 1.90 2i6aA1 GLN 234 H -0.54 0.35 -0.13 -0.55 8.47 7.60 2i6aA1 GLN 234 HA -0.31 0.10 0.60 -0.75 4.36 4.00 2i6aA1 GLN 234 HB2 -1.23 0.11 0.19 -0.04 2.15 1.18 2i6aA1 GLN 234 HB3 -0.56 -0.02 0.04 -0.04 2.02 1.44 2i6aA1 GLN 234 HG2 -1.63 0.01 0.05 -0.04 2.40 0.79 2i6aA1 GLN 234 HG3 -0.75 -0.01 0.00 -0.04 2.39 1.60 2i6aA1 GLN 234 HE21 -0.07 -0.03 0.02 -0.04 6.97 6.85 2i6aA1 GLN 234 HE22 -0.08 0.04 0.02 -0.04 7.69 7.63 2i6aA1 GLY 235 H -0.19 0.18 -0.36 -0.55 8.43 7.51 2i6aA1 GLY 235 HA2 -0.02 -0.01 0.21 -0.51 4.01 3.68 2i6aA1 GLY 235 HA3 -0.00 0.14 0.52 -0.51 4.01 4.15 2i6aA1 PHE 236 H -0.02 0.47 0.03 -0.55 8.34 8.27 2i6aA1 PHE 236 HA -0.00 0.13 0.20 -0.75 4.62 4.20 2i6aA1 PHE 236 HB2 0.00 -0.12 0.09 -0.04 3.15 3.08 2i6aA1 PHE 236 HB3 0.03 -0.03 -0.13 -0.04 3.06 2.88 2i6aA1 PHE 236 HD2 0.05 -0.03 -0.15 -0.04 7.28 7.12 2i6aA1 PHE 236 HE2 0.16 0.04 -0.12 -0.04 7.38 7.43 2i6aA1 PHE 236 HZ 0.23 0.09 -0.27 -0.04 7.32 7.32 2i6aA1 GLU 237 H 0.10 0.03 -0.34 -0.55 8.60 7.84 2i6aA1 GLU 237 HA 0.05 -0.06 0.21 -0.75 4.29 3.73 2i6aA1 GLU 237 HB2 0.05 0.26 -0.03 -0.04 2.09 2.33 2i6aA1 GLU 237 HB3 0.03 -0.09 0.14 -0.04 1.99 2.04 2i6aA1 GLU 237 HG2 0.03 -0.09 -0.05 -0.04 2.34 2.19 2i6aA1 GLU 237 HG3 0.05 0.28 -0.27 -0.04 2.34 2.37 2i6aA1 THR 238 H 0.09 0.16 -0.13 -0.55 8.28 7.85 2i6aA1 THR 238 HA 0.04 0.02 0.44 -0.75 4.39 4.14 2i6aA1 THR 238 HB 0.04 0.37 -0.15 -0.04 4.32 4.54 2i6aA1 THR 238 HG23 0.12 -0.00 -0.42 -0.04 1.22 0.88 2i6aA1 LYS 239 H 0.04 0.17 0.11 -0.55 8.42 8.18 2i6aA1 LYS 239 HA 0.04 0.18 0.65 -0.75 4.32 4.43 2i6aA1 LYS 239 HB2 0.02 0.02 0.00 -0.04 1.87 1.87 2i6aA1 LYS 239 HB3 0.02 -0.00 0.09 -0.04 1.79 1.86 2i6aA1 LYS 239 HG2 0.02 0.04 -0.07 -0.04 1.46 1.41 2i6aA1 LYS 239 HG3 0.02 -0.06 -0.14 -0.04 1.46 1.25 2i6aA1 LYS 239 HD2 0.01 0.04 -0.04 -0.04 1.69 1.66 2i6aA1 LYS 239 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 2i6aA1 LYS 239 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 2i6aA1 LYS 239 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 2i6aA1 ASP 240 H 0.05 0.06 -0.09 -0.55 8.40 7.87 2i6aA1 ASP 240 HA 0.04 0.11 0.53 -0.75 4.63 4.55 2i6aA1 ASP 240 HB2 0.03 0.10 0.08 -0.04 2.71 2.87 2i6aA1 ASP 240 HB3 0.03 0.06 0.12 -0.04 2.70 2.87 2i6aA1 ILE 241 H 0.05 0.23 0.18 -0.55 8.25 8.16 2i6aA1 ILE 241 HA 0.11 0.10 0.23 -0.75 4.18 3.86 2i6aA1 ILE 241 HB 0.05 0.05 0.08 -0.04 1.89 2.03 2i6aA1 ILE 241 HG12 0.15 0.07 -0.14 -0.04 1.49 1.53 2i6aA1 ILE 241 HG13 0.29 -0.00 -0.28 -0.04 1.21 1.17 2i6aA1 ILE 241 HG23 0.07 0.02 -0.03 -0.04 0.93 0.94 2i6aA1 ILE 241 HD13 -0.00 -0.01 -0.12 -0.04 0.88 0.71 2i6aA1 LYS 242 H 0.07 0.11 -0.20 -0.55 8.42 7.84 2i6aA1 LYS 242 HA 0.08 0.11 0.30 -0.75 4.32 4.05 2i6aA1 LYS 242 HB2 0.03 -0.03 -0.01 -0.04 1.87 1.82 2i6aA1 LYS 242 HB3 0.03 0.10 -0.06 -0.04 1.79 1.81 2i6aA1 LYS 242 HG2 0.05 0.00 -0.13 -0.04 1.46 1.35 2i6aA1 LYS 242 HG3 0.04 -0.04 -0.04 -0.04 1.46 1.37 2i6aA1 LYS 242 HD2 0.01 0.05 -0.08 -0.04 1.69 1.63 2i6aA1 LYS 242 HD3 0.02 0.03 -0.21 -0.04 1.68 1.48 2i6aA1 LYS 242 HE2 0.01 -0.04 -0.08 -0.04 2.99 2.85 2i6aA1 LYS 242 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 2i6aA1 GLU 243 H 0.05 0.05 -0.36 -0.55 8.60 7.80 2i6aA1 GLU 243 HA 0.00 0.12 0.38 -0.75 4.29 4.03 2i6aA1 GLU 243 HB2 0.02 -0.08 0.03 -0.04 2.09 2.02 2i6aA1 GLU 243 HB3 0.04 0.09 -0.05 -0.04 1.99 2.03 2i6aA1 GLU 243 HG2 0.00 -0.00 -0.03 -0.04 2.34 2.26 2i6aA1 GLU 243 HG3 -0.02 0.07 -0.16 -0.04 2.34 2.18 2i6aA1 ILE 244 H 0.12 0.39 -0.33 -0.55 8.25 7.88 2i6aA1 ILE 244 HA 0.21 0.09 0.44 -0.75 4.18 4.16 2i6aA1 ILE 244 HB 0.23 0.04 0.01 -0.04 1.89 2.12 2i6aA1 ILE 244 HG12 0.36 -0.01 -0.09 -0.04 1.49 1.71 2i6aA1 ILE 244 HG13 0.17 -0.02 -0.29 -0.04 1.21 1.02 2i6aA1 ILE 244 HG23 0.43 -0.00 -0.23 -0.04 0.93 1.09 2i6aA1 ILE 244 HD13 0.09 0.03 -0.37 -0.04 0.88 0.59 2i6aA1 ALA 245 H 0.21 0.56 -0.17 -0.55 8.40 8.45 2i6aA1 ALA 245 HA 0.04 -0.00 0.21 -0.75 4.34 3.83 2i6aA1 ALA 245 HB3 -0.03 0.02 -0.05 -0.04 1.41 1.31 2i6aA1 LYS 246 H 0.02 0.24 -0.54 -0.55 8.42 7.59 2i6aA1 LYS 246 HA -0.03 0.07 0.28 -0.75 4.32 3.89 2i6aA1 LYS 246 HB2 -0.02 -0.03 0.01 -0.04 1.87 1.79 2i6aA1 LYS 246 HB3 -0.03 0.02 0.11 -0.04 1.79 1.85 2i6aA1 LYS 246 HG2 -0.06 0.05 -0.38 -0.04 1.46 1.03 2i6aA1 LYS 246 HG3 -0.03 0.05 -0.08 -0.04 1.46 1.35 2i6aA1 LYS 246 HD2 -0.02 -0.08 -0.04 -0.04 1.69 1.51 2i6aA1 LYS 246 HD3 -0.05 0.01 -0.06 -0.04 1.68 1.53 2i6aA1 LYS 246 HE2 -0.03 0.07 -0.06 -0.04 2.99 2.93 2i6aA1 LYS 246 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2i6aA1 LYS 247 H -0.13 0.47 -0.12 -0.55 8.42 8.08 2i6aA1 LYS 247 HA -0.18 0.07 0.32 -0.75 4.32 3.77 2i6aA1 LYS 247 HB2 -1.50 -0.02 -0.02 -0.04 1.87 0.29 2i6aA1 LYS 247 HB3 -0.70 0.01 0.03 -0.04 1.79 1.09 2i6aA1 LYS 247 HG2 -0.25 -0.07 0.01 -0.04 1.46 1.12 2i6aA1 LYS 247 HG3 -0.25 0.62 0.23 -0.04 1.46 2.02 2i6aA1 LYS 247 HD2 -0.28 -0.12 -0.15 -0.04 1.69 1.10 2i6aA1 LYS 247 HD3 -0.93 -0.02 -0.03 -0.04 1.68 0.67 2i6aA1 LYS 247 HE2 -0.12 -0.09 -0.04 -0.04 2.99 2.70 2i6aA1 LYS 247 HE3 -0.08 0.15 -0.06 -0.04 2.99 2.96 2i6aA1 THR 248 H 0.10 0.53 -0.37 -0.55 8.28 7.99 2i6aA1 THR 248 HA 0.42 0.03 0.35 -0.75 4.39 4.44 2i6aA1 THR 248 HB 0.15 0.05 0.01 -0.04 4.32 4.49 2i6aA1 THR 248 HG23 0.06 -0.02 -0.15 -0.04 1.22 1.07 2i6aA1 GLN 249 H -0.00 0.45 -0.29 -0.55 8.47 8.09 2i6aA1 GLN 249 HA -0.03 0.02 0.23 -0.75 4.36 3.83 2i6aA1 GLN 249 HB2 -0.06 -0.06 -0.20 -0.04 2.15 1.79 2i6aA1 GLN 249 HB3 -0.05 0.13 0.02 -0.04 2.02 2.07 2i6aA1 GLN 249 HG2 -0.03 -0.05 -0.42 -0.04 2.40 1.86 2i6aA1 GLN 249 HG3 -0.03 0.12 -0.31 -0.04 2.39 2.14 2i6aA1 GLN 249 HE21 -0.02 -0.19 0.10 -0.04 6.97 6.82 2i6aA1 GLN 249 HE22 -0.04 0.09 -0.19 -0.04 7.69 7.51 2i6aA1 ALA 250 H -0.00 0.25 -0.52 -0.55 8.40 7.57 2i6aA1 ALA 250 HA -0.00 0.08 0.49 -0.75 4.34 4.16 2i6aA1 ALA 250 HB3 -0.02 -0.02 0.02 -0.04 1.41 1.35 2i6aA1 LEU 251 H 0.06 0.29 -0.52 -0.55 8.37 7.66 2i6aA1 LEU 251 HA 0.08 -0.04 0.31 -0.75 4.35 3.95 2i6aA1 LEU 251 HB2 0.10 0.09 -0.03 -0.04 1.64 1.76 2i6aA1 LEU 251 HB3 0.12 -0.03 0.02 -0.04 1.64 1.71 2i6aA1 LEU 251 HG 0.24 0.14 0.14 -0.04 1.64 2.11 2i6aA1 LEU 251 HD13 0.39 -0.04 0.00 -0.04 0.93 1.24 2i6aA1 LEU 251 HD23 0.28 -0.04 -0.02 -0.04 0.89 1.06 2i6aA1 PRO 252 HA -0.00 0.03 0.35 -0.51 4.44 4.31 2i6aA1 PRO 252 HB2 -0.00 -0.02 0.06 -0.04 2.28 2.28 2i6aA1 PRO 252 HB3 -0.00 0.00 0.07 -0.04 2.02 2.04 2i6aA1 PRO 252 HG2 0.03 -0.02 0.07 -0.04 2.03 2.07 2i6aA1 PRO 252 HG3 0.02 0.02 0.07 -0.04 2.03 2.11 2i6aA1 PRO 252 HD2 0.07 0.05 0.17 -0.04 3.68 3.92 2i6aA1 PRO 252 HD3 0.06 0.12 0.17 -0.04 3.65 3.96 2i6aA1 LYS 253 H -0.03 0.13 0.18 -0.55 8.42 8.15 2i6aA1 LYS 253 HA -0.08 0.22 1.09 -0.75 4.32 4.80 2i6aA1 LYS 253 HB2 -0.02 0.13 -0.05 -0.04 1.87 1.89 2i6aA1 LYS 253 HB3 -0.03 -0.07 -0.07 -0.04 1.79 1.58 2i6aA1 LYS 253 HG2 -0.04 -0.14 -0.14 -0.04 1.46 1.10 2i6aA1 LYS 253 HG3 -0.02 0.08 -0.07 -0.04 1.46 1.40 2i6aA1 LYS 253 HD2 -0.00 -0.03 -0.09 -0.04 1.69 1.52 2i6aA1 LYS 253 HD3 -0.01 0.07 -0.10 -0.04 1.68 1.60 2i6aA1 LYS 253 HE2 0.03 0.02 -0.38 -0.04 2.99 2.62 2i6aA1 LYS 253 HE3 0.01 -0.08 -0.40 -0.04 2.99 2.48 2i6aA1 MET 254 H -0.23 1.15 0.34 -0.55 8.47 9.18 2i6aA1 MET 254 HA -0.15 0.03 0.56 -0.75 4.52 4.21 2i6aA1 MET 254 HB2 -0.77 0.03 -0.01 -0.04 2.15 1.36 2i6aA1 MET 254 HB3 -0.32 -0.03 0.08 -0.04 2.03 1.71 2i6aA1 MET 254 HG2 -0.27 -0.04 -0.03 -0.04 2.63 2.25 2i6aA1 MET 254 HG3 -0.11 -0.02 -0.02 -0.04 2.56 2.37 2i6aA1 MET 254 HE3 -0.31 -0.01 -0.13 -0.04 2.10 1.61 2i6aA1 ASN 255 H -0.07 0.21 0.05 -0.55 8.53 8.18 2i6aA1 ASN 255 HA -0.02 0.06 0.67 -0.75 4.76 4.72 2i6aA1 ASN 255 HB2 0.01 0.02 0.11 -0.04 2.88 2.97 2i6aA1 ASN 255 HB3 0.02 0.06 0.20 -0.04 2.79 3.02 2i6aA1 ASN 255 HD21 0.02 0.01 -0.02 -0.04 7.03 7.01 2i6aA1 ASN 255 HD22 0.04 0.07 0.03 -0.04 7.74 7.84 2i6aA1 SER 256 H -0.02 0.20 0.20 -0.55 8.46 8.30 2i6aA1 SER 256 HA -0.01 0.17 0.30 -0.75 4.49 4.20 2i6aA1 SER 256 HB2 -0.01 -0.03 0.03 -0.04 3.95 3.90 2i6aA1 SER 256 HB3 -0.01 0.05 0.10 -0.04 3.93 4.02 2i6aA1 LYS 257 H -0.00 0.02 -0.30 -0.55 8.42 7.59 2i6aA1 LYS 257 HA 0.00 0.01 0.42 -0.75 4.32 3.99 2i6aA1 LYS 257 HB2 0.01 0.05 -0.01 -0.04 1.87 1.87 2i6aA1 LYS 257 HB3 0.00 0.00 0.04 -0.04 1.79 1.79 2i6aA1 LYS 257 HG2 0.00 -0.03 0.03 -0.04 1.46 1.42 2i6aA1 LYS 257 HG3 -0.00 -0.08 0.04 -0.04 1.46 1.38 2i6aA1 LYS 257 HD2 0.00 0.07 0.02 -0.04 1.69 1.74 2i6aA1 LYS 257 HD3 0.00 0.00 0.01 -0.04 1.68 1.66 2i6aA1 LYS 257 HE2 -0.00 -0.06 0.02 -0.04 2.99 2.91 2i6aA1 LYS 257 HE3 -0.00 0.08 0.01 -0.04 2.99 3.04 2i6aA1 ARG 258 H 0.01 0.32 -0.24 -0.55 8.46 7.99 2i6aA1 ARG 258 HA 0.01 0.08 0.83 -0.75 4.34 4.50 2i6aA1 ARG 258 HB2 0.02 -0.00 0.05 -0.04 1.90 1.93 2i6aA1 ARG 258 HB3 0.02 0.08 -0.01 -0.04 1.80 1.85 2i6aA1 ARG 258 HG2 0.02 -0.03 0.00 -0.04 1.67 1.63 2i6aA1 ARG 258 HG3 0.02 0.02 -0.16 -0.04 1.67 1.51 2i6aA1 ARG 258 HD2 0.04 -0.02 -0.10 -0.04 3.22 3.10 2i6aA1 ARG 258 HD3 0.05 -0.07 -0.11 -0.04 3.22 3.05 2i6aA1 GLN 259 H 0.00 0.08 0.16 -0.55 8.47 8.16 2i6aA1 GLN 259 HA -0.01 0.18 0.77 -0.75 4.36 4.55 2i6aA1 GLN 259 HB2 -0.00 0.02 0.08 -0.04 2.15 2.21 2i6aA1 GLN 259 HB3 -0.01 -0.08 0.13 -0.04 2.02 2.02 2i6aA1 GLN 259 HG2 -0.01 -0.20 0.11 -0.04 2.40 2.26 2i6aA1 GLN 259 HG3 -0.01 0.13 0.12 -0.04 2.39 2.58 2i6aA1 GLN 259 HE21 -0.01 0.02 0.05 -0.04 6.97 6.99 2i6aA1 GLN 259 HE22 -0.01 -0.01 0.05 -0.04 7.69 7.68 2i6aA1 ARG 260 H -0.01 0.16 0.13 -0.55 8.46 8.19 2i6aA1 ARG 260 HA -0.02 0.27 0.71 -0.75 4.34 4.54 2i6aA1 ARG 260 HB2 -0.01 0.07 0.09 -0.04 1.90 2.01 2i6aA1 ARG 260 HB3 -0.02 0.08 0.10 -0.04 1.80 1.91 2i6aA1 ARG 260 HG2 -0.08 -0.12 -0.23 -0.04 1.67 1.20 2i6aA1 ARG 260 HG3 -0.03 0.15 -0.08 -0.04 1.67 1.66 2i6aA1 ARG 260 HD2 -0.01 0.04 -0.11 -0.04 3.22 3.10 2i6aA1 ARG 260 HD3 -0.04 -0.23 -0.19 -0.04 3.22 2.71 2i6aA1 ILE 261 H -0.08 0.70 0.44 -0.55 8.25 8.75 2i6aA1 ILE 261 HA -0.09 0.25 1.02 -0.75 4.18 4.61 2i6aA1 ILE 261 HB -0.13 -0.07 0.20 -0.04 1.89 1.84 2i6aA1 ILE 261 HG12 -0.03 0.01 -0.08 -0.04 1.49 1.35 2i6aA1 ILE 261 HG13 -0.03 0.21 -0.05 -0.04 1.21 1.29 2i6aA1 ILE 261 HG23 -0.09 -0.02 -0.05 -0.04 0.93 0.73 2i6aA1 ILE 261 HD13 0.02 -0.04 -0.01 -0.04 0.88 0.81 2i6aA1 VAL 262 H -0.18 0.58 0.32 -0.55 8.24 8.42 2i6aA1 VAL 262 HA -0.37 0.14 0.99 -0.75 4.13 4.14 2i6aA1 VAL 262 HB -0.34 -0.05 0.11 -0.04 2.12 1.80 2i6aA1 VAL 262 HG13 -0.97 -0.04 -0.15 -0.04 0.97 -0.23 2i6aA1 VAL 262 HG23 -0.14 0.02 -0.27 -0.04 0.95 0.51 2i6aA1 ILE 263 H -0.49 0.41 0.13 -0.55 8.25 7.75 2i6aA1 ILE 263 HA -0.24 0.30 1.03 -0.75 4.18 4.52 2i6aA1 ILE 263 HB -0.40 0.06 0.15 -0.04 1.89 1.67 2i6aA1 ILE 263 HG12 -0.18 0.17 -0.12 -0.04 1.49 1.33 2i6aA1 ILE 263 HG13 -0.41 0.04 -0.37 -0.04 1.21 0.42 2i6aA1 ILE 263 HG23 0.07 -0.05 -0.18 -0.04 0.93 0.74 2i6aA1 ILE 263 HD13 -0.23 -0.02 -0.12 -0.04 0.88 0.47 2i6aA1 PHE 264 H -0.07 0.68 0.25 -0.55 8.34 8.65 2i6aA1 PHE 264 HA -0.04 0.44 1.06 -0.75 4.62 5.32 2i6aA1 PHE 264 HB2 -0.01 -0.00 0.06 -0.04 3.15 3.16 2i6aA1 PHE 264 HB3 -0.02 -0.07 -0.25 -0.04 3.06 2.68 2i6aA1 PHE 264 HD2 -0.01 0.10 -0.26 -0.04 7.28 7.07 2i6aA1 PHE 264 HE2 -0.02 0.01 -0.37 -0.04 7.38 6.96 2i6aA1 PHE 264 HZ -0.07 0.09 -0.21 -0.04 7.32 7.08 2i6aA1 THR 265 H 0.03 0.39 0.38 -0.55 8.28 8.54 2i6aA1 THR 265 HA -0.10 0.16 0.63 -0.75 4.39 4.33 2i6aA1 THR 265 HB -0.19 0.06 0.08 -0.04 4.32 4.23 2i6aA1 THR 265 HG23 -0.64 0.04 -0.02 -0.04 1.22 0.56 2i6aA1 GLN 266 H -0.01 0.41 -0.01 -0.55 8.47 8.31 2i6aA1 GLN 266 HA -0.01 -0.05 0.88 -0.75 4.36 4.42 2i6aA1 GLN 266 HB2 0.03 0.51 -0.17 -0.04 2.15 2.47 2i6aA1 GLN 266 HB3 0.01 -0.15 0.14 -0.04 2.02 1.98 2i6aA1 GLN 266 HG2 0.01 -0.15 -0.01 -0.04 2.40 2.21 2i6aA1 GLN 266 HG3 0.04 0.06 -0.40 -0.04 2.39 2.04 2i6aA1 GLN 266 HE21 0.05 -0.13 -0.10 -0.04 6.97 6.75 2i6aA1 GLN 266 HE22 0.05 0.88 -0.06 -0.04 7.69 8.52 2i6aA1 GLY 267 H -0.02 0.06 -0.13 -0.55 8.43 7.79 2i6aA1 GLY 267 HA2 -0.01 0.04 0.32 -0.51 4.01 3.86 2i6aA1 GLY 267 HA3 -0.01 0.00 0.59 -0.51 4.01 4.09 2i6aA1 ARG 268 H -0.00 0.07 0.22 -0.55 8.46 8.20 2i6aA1 ARG 268 HA -0.00 0.17 0.46 -0.75 4.34 4.21 2i6aA1 ARG 268 HB2 -0.00 -0.03 0.12 -0.04 1.90 1.95 2i6aA1 ARG 268 HB3 -0.01 0.03 0.07 -0.04 1.80 1.86 2i6aA1 ARG 268 HG2 -0.00 0.10 -0.06 -0.04 1.67 1.66 2i6aA1 ARG 268 HG3 -0.00 -0.12 0.07 -0.04 1.67 1.57 2i6aA1 ARG 268 HD2 -0.00 0.01 0.01 -0.04 3.22 3.19 2i6aA1 ARG 268 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.19 2i6aA1 ASP 269 H 0.00 0.17 -0.05 -0.55 8.40 7.98 2i6aA1 ASP 269 HA 0.01 0.04 0.33 -0.75 4.63 4.26 2i6aA1 ASP 269 HB2 0.01 0.12 0.10 -0.04 2.71 2.90 2i6aA1 ASP 269 HB3 0.02 -0.08 0.12 -0.04 2.70 2.72 2i6aA1 ASP 270 H 0.02 0.03 0.09 -0.55 8.40 8.00 2i6aA1 ASP 270 HA 0.07 0.17 0.30 -0.75 4.63 4.42 2i6aA1 ASP 270 HB2 0.04 -0.07 -0.00 -0.04 2.71 2.64 2i6aA1 ASP 270 HB3 0.08 0.02 -0.03 -0.04 2.70 2.74 2i6aA1 THR 271 H 0.21 0.57 0.33 -0.55 8.28 8.84 2i6aA1 THR 271 HA 0.05 0.15 0.78 -0.75 4.39 4.62 2i6aA1 THR 271 HB 0.25 0.02 0.12 -0.04 4.32 4.67 2i6aA1 THR 271 HG23 -0.08 -0.02 -0.23 -0.04 1.22 0.85 2i6aA1 ILE 272 H 0.09 0.54 0.24 -0.55 8.25 8.57 2i6aA1 ILE 272 HA 0.15 0.33 1.11 -0.75 4.18 5.01 2i6aA1 ILE 272 HB 0.15 -0.04 0.05 -0.04 1.89 2.01 2i6aA1 ILE 272 HG12 0.08 -0.05 -0.20 -0.04 1.49 1.28 2i6aA1 ILE 272 HG13 0.09 0.07 -0.51 -0.04 1.21 0.83 2i6aA1 ILE 272 HG23 0.05 -0.01 -0.35 -0.04 0.93 0.57 2i6aA1 ILE 272 HD13 0.11 -0.01 -0.19 -0.04 0.88 0.75 2i6aA1 MET 273 H 0.20 0.67 0.27 -0.55 8.47 9.06 2i6aA1 MET 273 HA -0.07 0.43 1.17 -0.75 4.52 5.30 2i6aA1 MET 273 HB2 0.06 -0.08 -0.06 -0.04 2.15 2.03 2i6aA1 MET 273 HB3 0.25 -0.07 0.09 -0.04 2.03 2.26 2i6aA1 MET 273 HG2 0.00 0.13 -0.27 -0.04 2.63 2.46 2i6aA1 MET 273 HG3 -0.03 0.04 -0.03 -0.04 2.56 2.50 2i6aA1 MET 273 HE3 0.11 -0.02 -0.11 -0.04 2.10 2.03 2i6aA1 ALA 274 H -0.13 0.53 0.34 -0.55 8.40 8.59 2i6aA1 ALA 274 HA -0.01 0.21 1.03 -0.75 4.34 4.82 2i6aA1 ALA 274 HB3 -0.07 -0.01 -0.13 -0.04 1.41 1.16 2i6aA1 THR 275 H -0.01 0.75 0.33 -0.55 8.28 8.81 2i6aA1 THR 275 HA -0.03 0.35 0.80 -0.75 4.39 4.76 2i6aA1 THR 275 HB -0.00 -0.02 0.16 -0.04 4.32 4.41 2i6aA1 THR 275 HG23 0.01 0.00 -0.12 -0.04 1.22 1.08 2i6aA1 GLU 276 H -0.01 0.22 0.13 -0.55 8.60 8.39 2i6aA1 GLU 276 HA -0.01 0.11 0.32 -0.75 4.29 3.95 2i6aA1 GLU 276 HB2 -0.01 0.06 0.16 -0.04 2.09 2.26 2i6aA1 GLU 276 HB3 -0.01 -0.10 0.12 -0.04 1.99 1.96 2i6aA1 GLU 276 HG2 -0.01 0.01 -0.09 -0.04 2.34 2.21 2i6aA1 GLU 276 HG3 -0.01 0.05 0.05 -0.04 2.34 2.39 2i6aA1 SER 277 H -0.00 -0.02 -0.23 -0.55 8.46 7.66 2i6aA1 SER 277 HA -0.00 0.08 0.40 -0.75 4.49 4.21 2i6aA1 SER 277 HB2 0.01 -0.05 0.06 -0.04 3.95 3.93 2i6aA1 SER 277 HB3 0.00 0.01 0.05 -0.04 3.93 3.96 2i6aA1 GLU 278 H 0.01 0.06 -0.02 -0.55 8.60 8.10 2i6aA1 GLU 278 HA -0.00 0.23 0.67 -0.75 4.29 4.43 2i6aA1 GLU 278 HB2 0.01 -0.06 -0.19 -0.04 2.09 1.82 2i6aA1 GLU 278 HB3 -0.00 -0.10 0.10 -0.04 1.99 1.95 2i6aA1 GLU 278 HG2 -0.00 0.33 -0.14 -0.04 2.34 2.49 2i6aA1 GLU 278 HG3 0.00 -0.10 -0.37 -0.04 2.34 1.83 2i6aA1 VAL 279 H 0.00 0.21 0.15 -0.55 8.24 8.05 2i6aA1 VAL 279 HA 0.01 0.30 0.97 -0.75 4.13 4.66 2i6aA1 VAL 279 HB 0.01 -0.05 0.10 -0.04 2.12 2.14 2i6aA1 VAL 279 HG13 0.02 -0.04 -0.19 -0.04 0.97 0.72 2i6aA1 VAL 279 HG23 -0.01 0.03 -0.13 -0.04 0.95 0.81 2i6aA1 THR 280 H 0.07 0.77 0.33 -0.55 8.28 8.90 2i6aA1 THR 280 HA -0.05 0.15 0.96 -0.75 4.39 4.70 2i6aA1 THR 280 HB 0.18 0.02 0.04 -0.04 4.32 4.51 2i6aA1 THR 280 HG23 -0.59 -0.01 -0.18 -0.04 1.22 0.39 2i6aA1 ALA 281 H -0.17 0.16 0.18 -0.55 8.40 8.02 2i6aA1 ALA 281 HA 0.08 0.39 1.05 -0.75 4.34 5.11 2i6aA1 ALA 281 HB3 -0.01 -0.03 0.02 -0.04 1.41 1.34 2i6aA1 PHE 282 H 0.26 0.53 0.28 -0.55 8.34 8.86 2i6aA1 PHE 282 HA 0.08 0.16 0.92 -0.75 4.62 5.02 2i6aA1 PHE 282 HB2 0.22 -0.08 0.09 -0.04 3.15 3.34 2i6aA1 PHE 282 HB3 0.26 0.10 -0.05 -0.04 3.06 3.33 2i6aA1 PHE 282 HD2 0.10 0.04 -0.16 -0.04 7.28 7.21 2i6aA1 PHE 282 HE2 0.05 0.00 -0.11 -0.04 7.38 7.28 2i6aA1 PHE 282 HZ 0.05 -0.02 -0.11 -0.04 7.32 7.19 2i6aA1 ALA 283 H 0.07 0.15 0.08 -0.55 8.40 8.16 2i6aA1 ALA 283 HA 0.02 -0.03 0.46 -0.75 4.34 4.04 2i6aA1 ALA 283 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 2i6aA1 VAL 284 H -0.08 0.14 0.11 -0.55 8.24 7.85 2i6aA1 VAL 284 HA -0.84 0.11 0.55 -0.75 4.13 3.20 2i6aA1 VAL 284 HB -0.08 0.08 0.06 -0.04 2.12 2.14 2i6aA1 VAL 284 HG13 -0.06 0.04 0.02 -0.04 0.97 0.93 2i6aA1 VAL 284 HG23 -0.05 0.02 -0.04 -0.04 0.95 0.84 2i6aA1 LEU 285 H -0.15 0.15 0.12 -0.55 8.37 7.94 2i6aA1 LEU 285 HA -0.01 0.04 0.42 -0.75 4.35 4.05 2i6aA1 LEU 285 HB2 0.04 0.04 0.08 -0.04 1.64 1.76 2i6aA1 LEU 285 HB3 0.05 0.01 -0.04 -0.04 1.64 1.63 2i6aA1 LEU 285 HG 0.12 0.04 -0.07 -0.04 1.64 1.69 2i6aA1 LEU 285 HD13 0.17 0.02 -0.07 -0.04 0.93 1.01 2i6aA1 LEU 285 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.81 2i6aA1 ASP 286 H 0.01 0.15 0.13 -0.55 8.40 8.14 2i6aA1 ASP 286 HA -0.00 0.07 0.30 -0.75 4.63 4.24 2i6aA1 ASP 286 HB2 0.01 0.03 0.18 -0.04 2.71 2.89 2i6aA1 ASP 286 HB3 0.01 -0.03 0.24 -0.04 2.70 2.87 2i6aA1 GLN 287 H 0.00 1.40 0.27 -0.55 8.47 9.59 2i6aA1 GLN 287 HA 0.01 0.09 0.42 -0.75 4.36 4.13 2i6aA1 GLN 287 HB2 0.00 0.06 0.21 -0.04 2.15 2.37 2i6aA1 GLN 287 HB3 0.01 -0.04 0.04 -0.04 2.02 2.00 2i6aA1 GLN 287 HG2 0.00 0.46 0.15 -0.04 2.40 2.97 2i6aA1 GLN 287 HG3 0.00 -0.13 -0.02 -0.04 2.39 2.20 2i6aA1 GLN 287 HE21 0.06 -0.00 -0.18 -0.04 6.97 6.81 2i6aA1 GLN 287 HE22 0.03 -0.05 0.03 -0.04 7.69 7.65 2i6aA1 ASP 288 H 0.00 0.35 -0.81 -0.55 8.40 7.40 2i6aA1 ASP 288 HA -0.00 -0.01 0.29 -0.75 4.63 4.15 2i6aA1 ASP 288 HB2 0.00 0.09 0.00 -0.04 2.71 2.77 2i6aA1 ASP 288 HB3 0.00 -0.17 0.16 -0.04 2.70 2.65 2i6aA1 GLN 289 H -0.00 0.09 0.13 -0.55 8.47 8.14 2i6aA1 GLN 289 HA -0.00 -0.05 0.35 -0.75 4.36 3.90 2i6aA1 GLN 289 HB2 -0.00 0.00 0.16 -0.04 2.15 2.27 2i6aA1 GLN 289 HB3 0.00 -0.05 0.02 -0.04 2.02 1.95 2i6aA1 GLN 289 HG2 0.00 -0.06 -0.83 -0.04 2.40 1.47 2i6aA1 GLN 289 HG3 -0.00 0.15 -0.20 -0.04 2.39 2.31 2i6aA1 GLN 289 HE21 0.00 -0.00 -0.05 -0.04 6.97 6.88 2i6aA1 GLN 289 HE22 0.00 -0.06 -0.11 -0.04 7.69 7.49 2i6aA1 LYS 290 H -0.01 0.03 -0.85 -0.55 8.42 7.04 2i6aA1 LYS 290 HA -0.01 0.15 0.45 -0.75 4.32 4.15 2i6aA1 LYS 290 HB2 -0.02 -0.06 -0.02 -0.04 1.87 1.73 2i6aA1 LYS 290 HB3 -0.01 0.19 0.09 -0.04 1.79 2.03 2i6aA1 LYS 290 HG2 -0.01 -0.07 -0.05 -0.04 1.46 1.29 2i6aA1 LYS 290 HG3 -0.01 0.47 0.14 -0.04 1.46 2.02 2i6aA1 LYS 290 HD2 -0.01 -0.34 -0.08 -0.04 1.69 1.22 2i6aA1 LYS 290 HD3 -0.01 0.06 -0.46 -0.04 1.68 1.23 2i6aA1 LYS 290 HE2 -0.01 -0.12 -0.05 -0.04 2.99 2.77 2i6aA1 LYS 290 HE3 -0.01 -0.03 -0.07 -0.04 2.99 2.84 2i6aA1 GLU 291 H -0.01 -0.06 -0.47 -0.55 8.60 7.52 2i6aA1 GLU 291 HA -0.01 -0.06 0.30 -0.75 4.29 3.77 2i6aA1 GLU 291 HB2 -0.01 -0.03 0.01 -0.04 2.09 2.02 2i6aA1 GLU 291 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.91 2i6aA1 GLU 291 HG2 -0.01 0.21 -0.24 -0.04 2.34 2.25 2i6aA1 GLU 291 HG3 -0.01 -0.48 0.09 -0.04 2.34 1.89 2i6aA1 ILE 292 H -0.02 0.12 0.08 -0.55 8.25 7.89 2i6aA1 ILE 292 HA -0.02 -0.02 0.49 -0.75 4.18 3.87 2i6aA1 ILE 292 HB -0.03 0.08 0.27 -0.04 1.89 2.17 2i6aA1 ILE 292 HG12 -0.02 -0.04 0.02 -0.04 1.49 1.41 2i6aA1 ILE 292 HG13 -0.02 0.01 0.11 -0.04 1.21 1.28 2i6aA1 ILE 292 HG23 -0.03 -0.02 0.01 -0.04 0.93 0.85 2i6aA1 ILE 292 HD13 -0.02 0.00 0.04 -0.04 0.88 0.86 2i6aA1 ILE 293 H -0.02 0.41 0.28 -0.55 8.25 8.37 2i6aA1 ILE 293 HA -0.04 0.20 0.90 -0.75 4.18 4.50 2i6aA1 ILE 293 HB -0.02 -0.06 -0.11 -0.04 1.89 1.65 2i6aA1 ILE 293 HG12 -0.02 0.04 -0.63 -0.04 1.49 0.85 2i6aA1 ILE 293 HG13 -0.02 -0.00 0.08 -0.04 1.21 1.23 2i6aA1 ILE 293 HG23 -0.03 0.12 -0.17 -0.04 0.93 0.81 2i6aA1 ILE 293 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.70 2i6aA1 ASP 294 H -0.05 0.29 0.01 -0.55 8.40 8.10 2i6aA1 ASP 294 HA -0.03 0.02 0.38 -0.75 4.63 4.25 2i6aA1 ASP 294 HB2 -0.06 0.17 0.10 -0.04 2.71 2.88 2i6aA1 ASP 294 HB3 -0.06 0.03 0.18 -0.04 2.70 2.82 2i6aA1 THR 295 H -0.02 0.26 0.34 -0.55 8.28 8.31 2i6aA1 THR 295 HA -0.01 0.17 0.41 -0.75 4.39 4.21 2i6aA1 THR 295 HB -0.00 -0.09 0.13 -0.04 4.32 4.32 2i6aA1 THR 295 HG23 -0.01 -0.02 -0.02 -0.04 1.22 1.14 2i6aA1 ASN 296 H -0.00 0.13 -0.12 -0.55 8.53 7.99 2i6aA1 ASN 296 HA 0.02 0.05 0.48 -0.75 4.76 4.55 2i6aA1 ASN 296 HB2 0.01 -0.00 0.04 -0.04 2.88 2.88 2i6aA1 ASN 296 HB3 0.05 0.00 -0.00 -0.04 2.79 2.79 2i6aA1 ASN 296 HD21 0.04 0.04 -0.01 -0.04 7.03 7.05 2i6aA1 ASN 296 HD22 0.03 -0.03 -0.01 -0.04 7.74 7.69 2i6aA1 GLY 297 H -0.02 0.08 -0.19 -0.55 8.43 7.75 2i6aA1 GLY 297 HA2 -0.03 -0.01 0.33 -0.51 4.01 3.79 2i6aA1 GLY 297 HA3 -0.05 0.10 0.27 -0.51 4.01 3.82 2i6aA1 ALA 298 H -0.02 0.47 -0.40 -0.55 8.40 7.91 2i6aA1 ALA 298 HA -0.01 0.18 0.36 -0.75 4.34 4.12 2i6aA1 ALA 298 HB3 0.00 0.05 0.06 -0.04 1.41 1.48 2i6aA1 GLY 299 H 0.01 0.54 -0.08 -0.55 8.43 8.35 2i6aA1 GLY 299 HA2 0.04 -0.01 0.36 -0.51 4.01 3.89 2i6aA1 GLY 299 HA3 0.02 -0.05 0.32 -0.51 4.01 3.79 2i6aA1 ASP 300 H 0.01 0.43 -0.29 -0.55 8.40 8.00 2i6aA1 ASP 300 HA -0.02 -0.07 0.37 -0.75 4.63 4.15 2i6aA1 ASP 300 HB2 -0.02 0.22 0.08 -0.04 2.71 2.95 2i6aA1 ASP 300 HB3 -0.03 0.00 -0.15 -0.04 2.70 2.48 2i6aA1 ALA 301 H -0.02 0.54 -0.16 -0.55 8.40 8.21 2i6aA1 ALA 301 HA -0.07 0.02 0.44 -0.75 4.34 3.98 2i6aA1 ALA 301 HB3 -0.05 0.05 -0.05 -0.04 1.41 1.31 2i6aA1 PHE 302 H 0.12 0.65 -0.10 -0.55 8.34 8.46 2i6aA1 PHE 302 HA -0.02 0.22 0.56 -0.75 4.62 4.62 2i6aA1 PHE 302 HB2 -0.02 0.05 0.05 -0.04 3.15 3.20 2i6aA1 PHE 302 HB3 -0.08 0.14 0.15 -0.04 3.06 3.24 2i6aA1 PHE 302 HD2 -0.10 0.04 -0.30 -0.04 7.28 6.89 2i6aA1 PHE 302 HE2 -0.30 0.08 -0.07 -0.04 7.38 7.05 2i6aA1 PHE 302 HZ -0.06 0.00 -0.09 -0.04 7.32 7.13 2i6aA1 VAL 303 H -0.05 0.42 -0.15 -0.55 8.24 7.91 2i6aA1 VAL 303 HA -0.60 0.02 0.30 -0.75 4.13 3.09 2i6aA1 VAL 303 HB -0.42 0.07 0.05 -0.04 2.12 1.78 2i6aA1 VAL 303 HG13 -1.41 -0.01 -0.21 -0.04 0.97 -0.70 2i6aA1 VAL 303 HG23 -0.51 0.02 0.01 -0.04 0.95 0.43 2i6aA1 GLY 304 H -0.19 0.48 -0.23 -0.55 8.43 7.95 2i6aA1 GLY 304 HA2 -0.16 -0.01 0.40 -0.51 4.01 3.72 2i6aA1 GLY 304 HA3 -0.10 0.08 0.34 -0.51 4.01 3.82 2i6aA1 GLY 305 H -0.12 0.70 -0.10 -0.55 8.43 8.37 2i6aA1 GLY 305 HA2 -0.00 0.04 0.22 -0.51 4.01 3.75 2i6aA1 GLY 305 HA3 -0.07 0.10 0.05 -0.51 4.01 3.57 2i6aA1 PHE 306 H -0.29 0.58 -0.12 -0.55 8.34 7.95 2i6aA1 PHE 306 HA -0.24 0.07 0.37 -0.75 4.62 4.06 2i6aA1 PHE 306 HB2 -0.74 -0.03 0.00 -0.04 3.15 2.35 2i6aA1 PHE 306 HB3 -0.38 0.07 0.07 -0.04 3.06 2.77 2i6aA1 PHE 306 HD2 -0.06 0.03 -0.37 -0.04 7.28 6.84 2i6aA1 PHE 306 HE2 -0.02 0.02 -0.11 -0.04 7.38 7.23 2i6aA1 PHE 306 HZ -0.07 0.03 -0.07 -0.04 7.32 7.17 2i6aA1 LEU 307 H -0.07 0.64 -0.26 -0.55 8.37 8.13 2i6aA1 LEU 307 HA 0.07 -0.03 0.34 -0.75 4.35 3.98 2i6aA1 LEU 307 HB2 -0.12 0.09 0.08 -0.04 1.64 1.65 2i6aA1 LEU 307 HB3 -0.05 -0.03 -0.10 -0.04 1.64 1.43 2i6aA1 LEU 307 HG -0.37 0.22 -0.06 -0.04 1.64 1.40 2i6aA1 LEU 307 HD13 -0.35 -0.04 -0.20 -0.04 0.93 0.30 2i6aA1 LEU 307 HD23 0.06 -0.02 -0.14 -0.04 0.89 0.74 2i6aA1 SER 308 H -0.06 0.65 -0.09 -0.55 8.46 8.40 2i6aA1 SER 308 HA -0.04 0.00 0.37 -0.75 4.49 4.07 2i6aA1 SER 308 HB2 -0.04 -0.01 -0.05 -0.04 3.95 3.81 2i6aA1 SER 308 HB3 -0.01 -0.01 0.15 -0.04 3.93 4.02 2i6aA1 GLN 309 H -0.15 0.34 -0.25 -0.55 8.47 7.87 2i6aA1 GLN 309 HA -0.11 0.14 0.54 -0.75 4.36 4.17 2i6aA1 GLN 309 HB2 -0.28 -0.01 0.04 -0.04 2.15 1.86 2i6aA1 GLN 309 HB3 -0.17 -0.08 -0.10 -0.04 2.02 1.63 2i6aA1 GLN 309 HG2 -0.14 0.12 -0.02 -0.04 2.40 2.33 2i6aA1 GLN 309 HG3 -0.14 -0.03 -0.17 -0.04 2.39 2.00 2i6aA1 GLN 309 HE21 -0.09 0.10 -0.16 -0.04 6.97 6.77 2i6aA1 GLN 309 HE22 -0.08 -0.01 -0.14 -0.04 7.69 7.41 2i6aA1 LEU 310 H -0.23 0.52 0.04 -0.55 8.37 8.15 2i6aA1 LEU 310 HA -0.15 0.01 0.27 -0.75 4.35 3.72 2i6aA1 LEU 310 HB2 -0.19 0.07 0.09 -0.04 1.64 1.57 2i6aA1 LEU 310 HB3 0.00 0.07 0.07 -0.04 1.64 1.74 2i6aA1 LEU 310 HG 0.25 -0.07 -0.09 -0.04 1.64 1.69 2i6aA1 LEU 310 HD13 0.06 0.01 -0.21 -0.04 0.93 0.75 2i6aA1 LEU 310 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.82 2i6aA1 VAL 311 H -0.05 0.48 -0.43 -0.55 8.24 7.69 2i6aA1 VAL 311 HA -0.00 0.01 0.36 -0.75 4.13 3.74 2i6aA1 VAL 311 HB -0.01 0.12 0.04 -0.04 2.12 2.22 2i6aA1 VAL 311 HG13 -0.02 0.05 -0.11 -0.04 0.97 0.85 2i6aA1 VAL 311 HG23 0.01 -0.04 -0.05 -0.04 0.95 0.83 2i6aA1 SER 312 H -0.06 0.46 -0.28 -0.55 8.46 8.04 2i6aA1 SER 312 HA -0.03 0.20 0.82 -0.75 4.49 4.72 2i6aA1 SER 312 HB2 -0.05 -0.07 0.20 -0.04 3.95 3.99 2i6aA1 SER 312 HB3 -0.04 0.02 0.03 -0.04 3.93 3.90 2i6aA1 ASP 313 H -0.04 0.52 -0.41 -0.55 8.40 7.92 2i6aA1 ASP 313 HA -0.04 0.06 0.31 -0.75 4.63 4.20 2i6aA1 ASP 313 HB2 -0.03 0.05 -0.55 -0.04 2.71 2.14 2i6aA1 ASP 313 HB3 -0.03 -0.09 0.15 -0.04 2.70 2.69 2i6aA1 LYS 314 H -0.09 0.22 -0.48 -0.55 8.42 7.52 2i6aA1 LYS 314 HA -0.07 0.09 0.40 -0.75 4.32 3.98 2i6aA1 LYS 314 HB2 -0.14 -0.11 -0.15 -0.04 1.87 1.43 2i6aA1 LYS 314 HB3 -0.11 -0.09 0.05 -0.04 1.79 1.61 2i6aA1 LYS 314 HG2 -0.09 0.13 -0.03 -0.04 1.46 1.43 2i6aA1 LYS 314 HG3 -0.09 -0.07 -0.02 -0.04 1.46 1.23 2i6aA1 LYS 314 HD2 -0.06 -0.09 0.02 -0.04 1.69 1.51 2i6aA1 LYS 314 HD3 -0.06 0.11 -0.10 -0.04 1.68 1.60 2i6aA1 LYS 314 HE2 -0.07 -0.02 -0.00 -0.04 2.99 2.85 2i6aA1 LYS 314 HE3 -0.05 -0.08 -0.00 -0.04 2.99 2.82 2i6aA1 PRO 315 HA -0.05 0.18 0.54 -0.51 4.44 4.60 2i6aA1 PRO 315 HB2 -0.03 -0.20 -0.02 -0.04 2.28 1.99 2i6aA1 PRO 315 HB3 -0.02 0.08 0.13 -0.04 2.02 2.16 2i6aA1 PRO 315 HG2 -0.03 0.01 0.07 -0.04 2.03 2.04 2i6aA1 PRO 315 HG3 -0.03 0.14 0.10 -0.04 2.03 2.19 2i6aA1 PRO 315 HD2 -0.07 -0.01 0.17 -0.04 3.68 3.73 2i6aA1 PRO 315 HD3 -0.06 0.23 0.22 -0.04 3.65 4.01 2i6aA1 LEU 316 H -0.04 0.21 0.14 -0.55 8.37 8.13 2i6aA1 LEU 316 HA -0.19 0.13 0.33 -0.75 4.35 3.88 2i6aA1 LEU 316 HB2 0.01 -0.04 0.11 -0.04 1.64 1.68 2i6aA1 LEU 316 HB3 0.02 0.01 -0.02 -0.04 1.64 1.60 2i6aA1 LEU 316 HG -0.01 0.02 0.09 -0.04 1.64 1.71 2i6aA1 LEU 316 HD13 0.04 0.02 -0.00 -0.04 0.93 0.94 2i6aA1 LEU 316 HD23 0.04 0.03 -0.03 -0.04 0.89 0.88 2i6aA1 THR 317 H -0.02 0.14 -0.14 -0.55 8.28 7.71 2i6aA1 THR 317 HA -0.18 0.05 0.36 -0.75 4.39 3.87 2i6aA1 THR 317 HB 0.04 0.01 -0.02 -0.04 4.32 4.31 2i6aA1 THR 317 HG23 0.13 0.02 -0.14 -0.04 1.22 1.19 2i6aA1 GLU 318 H -0.10 0.26 -0.60 -0.55 8.60 7.62 2i6aA1 GLU 318 HA -0.06 0.06 0.48 -0.75 4.29 4.01 2i6aA1 GLU 318 HB2 -0.07 -0.07 0.04 -0.04 2.09 1.95 2i6aA1 GLU 318 HB3 -0.13 0.19 0.04 -0.04 1.99 2.05 2i6aA1 GLU 318 HG2 -0.08 0.06 -0.00 -0.04 2.34 2.27 2i6aA1 GLU 318 HG3 -0.10 -0.01 -0.07 -0.04 2.34 2.12 2i6aA1 CYS 319 H -0.28 0.50 -0.08 -0.55 8.50 8.09 2i6aA1 CYS 319 HA -0.45 0.05 0.40 -0.75 4.58 3.83 2i6aA1 CYS 319 HB2 -0.74 0.12 0.21 -0.04 2.97 2.52 2i6aA1 CYS 319 HB3 -2.49 -0.05 0.05 -0.04 2.97 0.44 2i6aA1 ILE 320 H -0.22 0.69 -0.11 -0.55 8.25 8.06 2i6aA1 ILE 320 HA 0.09 -0.02 0.29 -0.75 4.18 3.78 2i6aA1 ILE 320 HB -0.36 0.08 0.02 -0.04 1.89 1.59 2i6aA1 ILE 320 HG12 0.18 -0.06 -0.08 -0.04 1.49 1.49 2i6aA1 ILE 320 HG13 0.08 0.13 -0.03 -0.04 1.21 1.35 2i6aA1 ILE 320 HG23 -0.23 -0.02 -0.16 -0.04 0.93 0.48 2i6aA1 ILE 320 HD13 -0.67 -0.02 -0.16 -0.04 0.88 -0.00 2i6aA1 ARG 321 H -0.07 0.35 -0.50 -0.55 8.46 7.68 2i6aA1 ARG 321 HA 0.17 -0.02 0.37 -0.75 4.34 4.11 2i6aA1 ARG 321 HB2 0.01 0.26 0.25 -0.04 1.90 2.37 2i6aA1 ARG 321 HB3 -0.00 0.07 0.03 -0.04 1.80 1.85 2i6aA1 ARG 321 HG2 0.09 -0.05 0.00 -0.04 1.67 1.67 2i6aA1 ARG 321 HG3 0.11 -0.03 0.02 -0.04 1.67 1.72 2i6aA1 ARG 321 HD2 0.04 -0.04 -0.03 -0.04 3.22 3.15 2i6aA1 ARG 321 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 2i6aA1 ALA 322 H -0.08 0.64 -0.13 -0.55 8.40 8.29 2i6aA1 ALA 322 HA 0.07 0.02 0.47 -0.75 4.34 4.14 2i6aA1 ALA 322 HB3 -0.09 0.05 0.00 -0.04 1.41 1.34 2i6aA1 GLY 323 H -0.18 0.65 -0.19 -0.55 8.43 8.15 2i6aA1 GLY 323 HA2 -0.36 0.04 0.55 -0.51 4.01 3.73 2i6aA1 GLY 323 HA3 -0.90 0.03 0.34 -0.51 4.01 2.97 2i6aA1 HIS 324 H 0.11 0.66 -0.12 -0.55 8.41 8.51 2i6aA1 HIS 324 HA 0.26 -0.05 0.32 -0.75 4.63 4.41 2i6aA1 HIS 324 HB2 0.16 0.19 0.08 -0.04 3.26 3.65 2i6aA1 HIS 324 HB3 0.14 -0.17 0.02 -0.04 3.20 3.15 2i6aA1 HIS 324 HD2 0.15 -0.03 -0.01 -0.04 6.97 7.04 2i6aA1 HIS 324 HE1 0.20 -0.05 -0.21 -0.04 7.75 7.65 2i6aA1 TYR 325 H 0.27 0.37 -0.46 -0.55 8.29 7.91 2i6aA1 TYR 325 HA 0.11 0.02 0.60 -0.75 4.56 4.53 2i6aA1 TYR 325 HB2 0.07 0.01 0.10 -0.04 3.06 3.20 2i6aA1 TYR 325 HB3 0.06 0.10 0.24 -0.04 2.98 3.33 2i6aA1 TYR 325 HD2 0.09 -0.00 -0.02 -0.04 7.15 7.18 2i6aA1 TYR 325 HE2 0.07 0.02 -0.05 -0.04 6.85 6.85 2i6aA1 ALA 326 H 0.17 0.65 0.11 -0.55 8.40 8.77 2i6aA1 ALA 326 HA -0.06 -0.02 0.42 -0.75 4.34 3.93 2i6aA1 ALA 326 HB3 0.06 0.02 0.10 -0.04 1.41 1.56 2i6aA1 ALA 327 H 0.07 0.56 -0.34 -0.55 8.40 8.15 2i6aA1 ALA 327 HA 0.01 -0.01 0.26 -0.75 4.34 3.84 2i6aA1 ALA 327 HB3 0.17 -0.03 0.02 -0.04 1.41 1.53 2i6aA1 SER 328 H -0.05 0.52 -0.49 -0.55 8.46 7.90 2i6aA1 SER 328 HA -0.02 0.07 0.68 -0.75 4.49 4.46 2i6aA1 SER 328 HB2 -0.01 -0.07 0.01 -0.04 3.95 3.84 2i6aA1 SER 328 HB3 0.02 -0.09 0.09 -0.04 3.93 3.90 2i6aA1 ILE 329 H -0.22 0.32 -0.08 -0.55 8.25 7.72 2i6aA1 ILE 329 HA -0.11 0.09 0.53 -0.75 4.18 3.94 2i6aA1 ILE 329 HB -0.27 -0.04 0.18 -0.04 1.89 1.72 2i6aA1 ILE 329 HG12 -0.64 0.17 -0.01 -0.04 1.49 0.97 2i6aA1 ILE 329 HG13 -0.63 -0.03 -0.05 -0.04 1.21 0.47 2i6aA1 ILE 329 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.76 2i6aA1 ILE 329 HD13 0.01 -0.00 -0.11 -0.04 0.88 0.73 2i6aA1 ILE 330 H -0.24 0.32 0.13 -0.55 8.25 7.91 2i6aA1 ILE 330 HA -0.29 0.01 0.30 -0.75 4.18 3.44 2i6aA1 ILE 330 HB -0.21 -0.02 0.15 -0.04 1.89 1.77 2i6aA1 ILE 330 HG12 -0.41 0.03 0.17 -0.04 1.49 1.24 2i6aA1 ILE 330 HG13 -0.45 -0.03 0.07 -0.04 1.21 0.76 2i6aA1 ILE 330 HG23 -0.29 -0.02 -0.09 -0.04 0.93 0.48 2i6aA1 ILE 330 HD13 -1.30 0.01 -0.04 -0.04 0.88 -0.50 2i6aA1 ILE 331 H -0.15 0.38 0.35 -0.55 8.25 8.28 2i6aA1 ILE 331 HA -0.11 0.02 0.87 -0.75 4.18 4.21 2i6aA1 ILE 331 HB -0.08 -0.00 0.16 -0.04 1.89 1.92 2i6aA1 ILE 331 HG12 -0.08 -0.05 -0.50 -0.04 1.49 0.82 2i6aA1 ILE 331 HG13 -0.09 0.36 -0.29 -0.04 1.21 1.15 2i6aA1 ILE 331 HG23 -0.07 0.00 -0.04 -0.04 0.93 0.78 2i6aA1 ILE 331 HD13 -0.04 -0.01 -0.00 -0.04 0.88 0.78 2i6aA1 ARG 332 H -0.13 0.04 0.09 -0.55 8.46 7.90 2i6aA1 ARG 332 HA -0.19 0.13 0.59 -0.75 4.34 4.12 2i6aA1 ARG 332 HB2 -0.19 -0.06 0.09 -0.04 1.90 1.71 2i6aA1 ARG 332 HB3 -0.27 -0.04 -0.02 -0.04 1.80 1.43 2i6aA1 ARG 332 HG2 -0.64 0.00 0.04 -0.04 1.67 1.04 2i6aA1 ARG 332 HG3 -0.26 0.08 -0.03 -0.04 1.67 1.42 2i6aA1 ARG 332 HD2 -0.27 0.05 -0.05 -0.04 3.22 2.91 2i6aA1 ARG 332 HD3 -0.20 -0.01 -0.05 -0.04 3.22 2.93 2i6aA1 ARG 333 H -0.18 0.19 0.17 -0.55 8.46 8.08 2i6aA1 ARG 333 HA -0.08 0.07 0.51 -0.75 4.34 4.09 2i6aA1 ARG 333 HB2 -0.04 -0.04 -0.03 -0.04 1.90 1.75 2i6aA1 ARG 333 HB3 -0.04 0.04 0.07 -0.04 1.80 1.83 2i6aA1 ARG 333 HG2 -0.08 0.12 -1.29 -0.04 1.67 0.37 2i6aA1 ARG 333 HG3 -0.05 0.01 -0.14 -0.04 1.67 1.45 2i6aA1 ARG 333 HD2 -0.05 -0.03 0.16 -0.04 3.22 3.27 2i6aA1 ARG 333 HD3 -0.05 0.06 0.01 -0.04 3.22 3.20 2i6aA1 THR 334 H -0.04 0.16 0.12 -0.55 8.28 7.97 2i6aA1 THR 334 HA 0.01 0.06 0.64 -0.75 4.39 4.35 2i6aA1 THR 334 HB -0.02 0.02 0.11 -0.04 4.32 4.39 2i6aA1 THR 334 HG23 -0.01 0.00 -0.13 -0.04 1.22 1.04 2i6aA1 GLY 335 H 0.03 0.13 0.15 -0.55 8.43 8.19 2i6aA1 GLY 335 HA2 0.04 0.06 0.29 -0.51 4.01 3.88 2i6aA1 GLY 335 HA3 0.03 0.11 0.51 -0.51 4.01 4.14 2i6aA1 CYS 336 H 0.06 0.01 -0.23 -0.55 8.50 7.80 2i6aA1 CYS 336 HA 0.08 0.16 0.50 -0.75 4.58 4.56 2i6aA1 CYS 336 HB2 0.07 -0.11 0.15 -0.04 2.97 3.03 2i6aA1 CYS 336 HB3 0.02 0.02 0.01 -0.04 2.97 2.98 2i6aA1 THR 337 H 0.07 -0.03 0.07 -0.55 8.28 7.83 2i6aA1 THR 337 HA -0.12 0.10 0.41 -0.75 4.39 4.03 2i6aA1 THR 337 HB -0.06 0.03 0.11 -0.04 4.32 4.36 2i6aA1 THR 337 HG23 -0.03 -0.01 0.08 -0.04 1.22 1.22 2i6aA1 PHE 338 H -0.03 0.11 0.15 -0.55 8.34 8.01 2i6aA1 PHE 338 HA -0.00 0.19 0.77 -0.75 4.62 4.82 2i6aA1 PHE 338 HB2 -0.00 -0.03 0.06 -0.04 3.15 3.14 2i6aA1 PHE 338 HB3 0.00 0.05 0.06 -0.04 3.06 3.13 2i6aA1 PHE 338 HD2 -0.00 0.02 -0.49 -0.04 7.28 6.77 2i6aA1 PHE 338 HE2 -0.00 0.08 -0.00 -0.04 7.38 7.42 2i6aA1 PHE 338 HZ -0.00 -0.02 0.00 -0.04 7.32 7.26 2i6aA1 PRO 339 HA 0.09 0.00 0.48 -0.51 4.44 4.50 2i6aA1 PRO 339 HB2 0.05 0.08 -0.01 -0.04 2.28 2.36 2i6aA1 PRO 339 HB3 0.07 0.04 0.13 -0.04 2.02 2.21 2i6aA1 PRO 339 HG2 0.02 0.02 0.05 -0.04 2.03 2.09 2i6aA1 PRO 339 HG3 0.04 0.08 0.03 -0.04 2.03 2.14 2i6aA1 PRO 339 HD2 0.04 0.07 0.16 -0.04 3.68 3.91 2i6aA1 PRO 339 HD3 0.08 0.21 0.18 -0.04 3.65 4.08 2i6aA1 GLU 340 H 0.08 0.07 0.18 -0.55 8.60 8.39 2i6aA1 GLU 340 HA 0.05 0.11 0.49 -0.75 4.29 4.19 2i6aA1 GLU 340 HB2 0.04 -0.03 0.04 -0.04 2.09 2.10 2i6aA1 GLU 340 HB3 0.02 -0.00 -0.00 -0.04 1.99 1.97 2i6aA1 GLU 340 HG2 0.02 0.05 0.08 -0.04 2.34 2.45 2i6aA1 GLU 340 HG3 0.06 -0.02 0.13 -0.04 2.34 2.46 2i6aA1 LYS 341 H 0.05 0.14 -0.08 -0.55 8.42 7.97 2i6aA1 LYS 341 HA 0.03 0.18 0.71 -0.75 4.32 4.49 2i6aA1 LYS 341 HB2 0.03 0.04 0.08 -0.04 1.87 1.97 2i6aA1 LYS 341 HB3 0.02 -0.01 0.06 -0.04 1.79 1.82 2i6aA1 LYS 341 HG2 0.03 -0.15 -0.26 -0.04 1.46 1.04 2i6aA1 LYS 341 HG3 0.02 -0.03 -0.04 -0.04 1.46 1.37 2i6aA1 LYS 341 HD2 0.02 0.05 0.12 -0.04 1.69 1.83 2i6aA1 LYS 341 HD3 0.02 0.16 -0.27 -0.04 1.68 1.55 2i6aA1 LYS 341 HE2 0.01 -0.06 -0.04 -0.04 2.99 2.86 2i6aA1 LYS 341 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2i6aA1 PRO 342 HA 0.01 0.10 0.33 -0.51 4.44 4.37 2i6aA1 PRO 342 HB2 0.04 -0.25 0.14 -0.04 2.28 2.17 2i6aA1 PRO 342 HB3 0.03 0.09 0.14 -0.04 2.02 2.24 2i6aA1 PRO 342 HG2 0.02 -0.01 -0.08 -0.04 2.03 1.92 2i6aA1 PRO 342 HG3 0.03 0.08 0.06 -0.04 2.03 2.15 2i6aA1 PRO 342 HD2 0.02 0.11 -0.02 -0.04 3.68 3.75 2i6aA1 PRO 342 HD3 0.02 0.22 0.20 -0.04 3.65 4.05 2i6aA1 ASP 343 H -0.01 0.07 0.18 -0.55 8.40 8.10 2i6aA1 ASP 343 HA -0.18 0.12 0.49 -0.75 4.63 4.30 2i6aA1 ASP 343 HB2 -0.04 0.16 -0.06 -0.04 2.71 2.73 2i6aA1 ASP 343 HB3 -0.06 -0.02 -0.00 -0.04 2.70 2.58 2i6aA1 PHE 344 H 0.04 0.04 0.13 -0.55 8.34 7.99 2i6aA1 PHE 344 HA -0.11 0.13 0.30 -0.75 4.62 4.18 2i6aA1 PHE 344 HB2 -0.05 -0.01 0.11 -0.04 3.15 3.17 2i6aA1 PHE 344 HB3 -0.06 -0.07 0.10 -0.04 3.06 3.00 2i6aA1 PHE 344 HD2 -0.00 -0.08 -0.05 -0.04 7.28 7.10 2i6aA1 PHE 344 HE2 0.02 -0.03 -0.02 -0.04 7.38 7.30 2i6aA1 PHE 344 HZ 0.02 -0.04 -0.01 -0.04 7.32 7.25 2i6aA1 HIS 345 H -0.25 -0.04 -0.24 -0.55 8.41 7.33 2i6aA1 HIS 345 HA -0.15 0.04 0.09 -0.75 4.63 3.85 2i6aA1 HIS 345 HB2 -0.63 0.34 0.46 -0.04 3.26 3.40 2i6aA1 HIS 345 HB3 -0.26 -0.05 0.09 -0.04 3.20 2.93 2i6aA1 HIS 345 HD2 -0.20 0.04 -0.07 -0.04 6.97 6.70 2i6aA1 HIS 345 HE1 -0.05 -0.03 -0.04 -0.04 7.75 7.59