============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 16 0.840 0.495 10.569 -3.542 -99.200 -91.000 HIS 37 0.900 7.969 13.810 -3.601 -99.200 -91.000 TYR 52 0.840 5.784 2.251 -1.667 -99.200 -91.000 PHE 56 1.000 23.207 1.116 -5.932 -99.200 -91.000 TYR 65 0.840 11.927 12.443 1.171 -99.200 -91.000 TYR 69 0.840 15.736 15.814 3.409 -99.200 -91.000 TYR 80 0.840 5.816 -0.262 2.392 -99.200 -91.000 TYR 86 0.840 17.025 -1.224 7.321 -99.200 -91.000 PHE 91 1.000 13.835 -4.470 11.760 -99.200 -91.000 PHE 104 1.000 0.354 4.974 12.181 -99.200 -91.000 PHE 107 1.000 8.985 -4.589 10.904 -99.200 -91.000 TYR 121 0.840 6.734 -10.125 10.180 -99.200 -91.000 HIS 142 0.900 -5.110 -16.784 -3.211 -99.200 -91.000 HIS 149 0.900 -6.131 -18.647 1.645 -99.200 -91.000 TYR 162 0.840 -0.978 -1.220 8.547 -99.200 -91.000 PHE 163 1.000 -1.790 -8.448 6.189 -99.200 -91.000 TYR 169 0.840 -1.671 -1.740 -13.461 -99.200 -91.000 PHE 177 1.000 -5.244 -11.380 -0.405 -99.200 -91.000 TYR 181 0.840 -8.283 -11.748 5.069 -99.200 -91.000 TYR 182 0.840 -16.771 -13.497 3.573 -99.200 -91.000 TYR 183 0.840 -16.767 -17.646 0.904 -99.200 -91.000 TYR 184 0.840 -7.845 -20.097 7.068 -99.200 -91.000 PHE 197 1.000 -7.098 -5.015 -2.845 -99.200 -91.000 PHE 210 1.000 11.614 2.658 -9.349 -99.200 -91.000 TRP 213 1.040 14.989 -3.182 -9.544 -99.200 -91.000 TRP6 213 1.020 14.822 -1.563 -7.822 -99.200 -91.000 TRP 221 1.040 -5.021 -5.374 -21.732 -99.200 -91.000 TRP6 221 1.020 -5.585 -3.095 -21.647 -99.200 -91.000 PHE 244 1.000 -10.691 1.273 -4.119 -99.200 -91.000 PHE 250 1.000 -15.373 -10.525 -3.539 -99.200 -91.000 TYR 284 0.840 -17.333 12.652 -5.934 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ijdA1 LEU 1 HA 0.00 0.01 0.22 -0.75 4.35 3.83 3ijdA1 LEU 2 H -0.04 0.25 0.16 -0.55 8.37 8.20 3ijdA1 LEU 2 HA -0.07 0.05 0.43 -0.75 4.35 4.00 3ijdA1 LEU 2 HB2 -0.19 0.22 0.12 -0.04 1.64 1.74 3ijdA1 LEU 2 HB3 -0.23 -0.04 0.17 -0.04 1.64 1.50 3ijdA1 LEU 2 HG -0.33 0.00 -0.37 -0.04 1.64 0.90 3ijdA1 LEU 2 HD13 -0.24 -0.02 -0.14 -0.04 0.93 0.48 3ijdA1 LEU 2 HD23 -0.84 0.01 -0.19 -0.04 0.89 -0.17 3ijdA1 LYS 3 H 0.15 0.16 -0.01 -0.55 8.42 8.17 3ijdA1 LYS 3 HA 0.27 0.09 0.38 -0.75 4.32 4.30 3ijdA1 LYS 3 HB2 0.30 -0.01 0.10 -0.04 1.87 2.22 3ijdA1 LYS 3 HB3 0.11 0.02 0.04 -0.04 1.79 1.91 3ijdA1 LYS 3 HG2 0.03 0.01 -0.19 -0.04 1.46 1.26 3ijdA1 LYS 3 HG3 0.01 0.04 0.04 -0.04 1.46 1.51 3ijdA1 LYS 3 HD2 -0.13 0.01 0.03 -0.04 1.69 1.55 3ijdA1 LYS 3 HD3 0.01 -0.03 0.00 -0.04 1.68 1.63 3ijdA1 LYS 3 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 3ijdA1 LYS 3 HE3 -0.05 0.06 0.00 -0.04 2.99 2.96 3ijdA1 GLN 4 H 0.04 0.15 -0.50 -0.55 8.47 7.62 3ijdA1 GLN 4 HA 0.02 0.07 0.37 -0.75 4.36 4.07 3ijdA1 GLN 4 HB2 0.02 0.10 0.06 -0.04 2.15 2.29 3ijdA1 GLN 4 HB3 0.01 0.02 -0.06 -0.04 2.02 1.95 3ijdA1 GLN 4 HG2 0.02 -0.03 -0.03 -0.04 2.40 2.32 3ijdA1 GLN 4 HG3 0.01 0.02 -0.01 -0.04 2.39 2.37 3ijdA1 GLN 4 HE21 0.01 0.01 -0.02 -0.04 6.97 6.92 3ijdA1 GLN 4 HE22 0.01 0.02 -0.02 -0.04 7.69 7.65 3ijdA1 LYS 5 H 0.01 0.56 -0.02 -0.55 8.42 8.42 3ijdA1 LYS 5 HA 0.01 0.02 0.39 -0.75 4.32 3.98 3ijdA1 LYS 5 HB2 -0.02 0.08 0.19 -0.04 1.87 2.07 3ijdA1 LYS 5 HB3 -0.01 -0.02 -0.08 -0.04 1.79 1.64 3ijdA1 LYS 5 HG2 0.01 0.03 -0.03 -0.04 1.46 1.43 3ijdA1 LYS 5 HG3 -0.00 0.03 0.04 -0.04 1.46 1.49 3ijdA1 LYS 5 HD2 -0.02 -0.04 -0.12 -0.04 1.69 1.46 3ijdA1 LYS 5 HD3 -0.01 -0.09 -0.18 -0.04 1.68 1.36 3ijdA1 LYS 5 HE2 0.01 0.05 -0.10 -0.04 2.99 2.91 3ijdA1 LYS 5 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.86 3ijdA1 ILE 6 H -0.00 0.52 -0.25 -0.55 8.25 7.97 3ijdA1 ILE 6 HA 0.01 0.04 0.44 -0.75 4.18 3.92 3ijdA1 ILE 6 HB 0.04 0.11 0.08 -0.04 1.89 2.08 3ijdA1 ILE 6 HG12 -0.26 -0.04 -0.08 -0.04 1.49 1.07 3ijdA1 ILE 6 HG13 -0.12 0.05 -0.01 -0.04 1.21 1.08 3ijdA1 ILE 6 HG23 0.12 0.02 -0.20 -0.04 0.93 0.83 3ijdA1 ILE 6 HD13 -0.23 -0.05 -0.21 -0.04 0.88 0.36 3ijdA1 LEU 7 H 0.03 0.38 -0.08 -0.55 8.37 8.15 3ijdA1 LEU 7 HA 0.03 0.09 0.53 -0.75 4.35 4.24 3ijdA1 LEU 7 HB2 0.02 -0.02 0.18 -0.04 1.64 1.78 3ijdA1 LEU 7 HB3 0.01 -0.06 0.04 -0.04 1.64 1.60 3ijdA1 LEU 7 HG 0.02 0.14 0.09 -0.04 1.64 1.84 3ijdA1 LEU 7 HD13 -0.00 -0.04 -0.02 -0.04 0.93 0.83 3ijdA1 LEU 7 HD23 0.00 0.00 0.03 -0.04 0.89 0.89 3ijdA1 ASN 8 H 0.02 0.66 -0.09 -0.55 8.53 8.58 3ijdA1 ASN 8 HA 0.02 0.11 0.75 -0.75 4.76 4.89 3ijdA1 ASN 8 HB2 0.02 0.07 0.02 -0.04 2.88 2.95 3ijdA1 ASN 8 HB3 0.02 -0.06 0.12 -0.04 2.79 2.82 3ijdA1 ASN 8 HD21 0.01 -0.07 -0.03 -0.04 7.03 6.89 3ijdA1 ASN 8 HD22 0.01 -0.02 -0.05 -0.04 7.74 7.64 3ijdA1 ARG 9 H 0.04 0.24 -0.48 -0.55 8.46 7.71 3ijdA1 ARG 9 HA 0.06 0.03 0.38 -0.75 4.34 4.05 3ijdA1 ARG 9 HB2 0.04 0.03 -0.10 -0.04 1.90 1.83 3ijdA1 ARG 9 HB3 0.07 0.06 0.20 -0.04 1.80 2.08 3ijdA1 ARG 9 HG2 0.07 0.03 0.09 -0.04 1.67 1.81 3ijdA1 ARG 9 HG3 0.04 0.05 -0.18 -0.04 1.67 1.54 3ijdA1 ARG 9 HD2 0.03 -0.05 -0.07 -0.04 3.22 3.09 3ijdA1 ARG 9 HD3 0.04 -0.05 0.02 -0.04 3.22 3.19 3ijdA1 GLU 10 H 0.04 0.50 0.04 -0.55 8.60 8.63 3ijdA1 GLU 10 HA 0.04 0.13 0.75 -0.75 4.29 4.45 3ijdA1 GLU 10 HB2 0.02 -0.10 0.07 -0.04 2.09 2.05 3ijdA1 GLU 10 HB3 0.03 0.10 0.07 -0.04 1.99 2.15 3ijdA1 GLU 10 HG2 0.02 -0.02 -0.03 -0.04 2.34 2.27 3ijdA1 GLU 10 HG3 0.02 0.11 -0.26 -0.04 2.34 2.17 3ijdA1 SER 11 H 0.04 0.12 0.17 -0.55 8.46 8.24 3ijdA1 SER 11 HA 0.08 -0.02 0.70 -0.75 4.49 4.50 3ijdA1 SER 11 HB2 0.04 0.02 0.14 -0.04 3.95 4.12 3ijdA1 SER 11 HB3 0.06 0.03 0.12 -0.04 3.93 4.10 3ijdA1 GLY 12 H 0.10 0.59 0.33 -0.55 8.43 8.91 3ijdA1 GLY 12 HA2 0.09 -0.02 0.32 -0.51 4.01 3.89 3ijdA1 GLY 12 HA3 0.05 0.11 0.31 -0.51 4.01 3.96 3ijdA1 ILE 13 H 0.05 0.15 -0.25 -0.55 8.25 7.66 3ijdA1 ILE 13 HA -0.01 0.09 0.50 -0.75 4.18 4.01 3ijdA1 ILE 13 HB 0.02 -0.08 -0.05 -0.04 1.89 1.73 3ijdA1 ILE 13 HG12 -0.05 -0.01 -0.08 -0.04 1.49 1.31 3ijdA1 ILE 13 HG13 0.00 0.12 -0.19 -0.04 1.21 1.11 3ijdA1 ILE 13 HG23 -0.07 -0.01 -0.27 -0.04 0.93 0.53 3ijdA1 ILE 13 HD13 -0.05 -0.00 -0.21 -0.04 0.88 0.58 3ijdA1 ILE 14 H -0.02 0.17 0.21 -0.55 8.25 8.06 3ijdA1 ILE 14 HA -0.00 0.31 1.06 -0.75 4.18 4.79 3ijdA1 ILE 14 HB 0.01 0.07 -0.12 -0.04 1.89 1.81 3ijdA1 ILE 14 HG12 0.01 -0.08 -0.16 -0.04 1.49 1.21 3ijdA1 ILE 14 HG13 -0.01 0.06 0.03 -0.04 1.21 1.25 3ijdA1 ILE 14 HG23 -0.00 -0.03 0.22 -0.04 0.93 1.08 3ijdA1 ILE 14 HD13 -0.01 0.02 -0.06 -0.04 0.88 0.79 3ijdA1 THR 15 H -0.00 0.67 0.46 -0.55 8.28 8.86 3ijdA1 THR 15 HA 0.00 0.23 1.12 -0.75 4.39 4.98 3ijdA1 THR 15 HB -0.02 0.07 -0.08 -0.04 4.32 4.25 3ijdA1 THR 15 HG23 -0.08 -0.02 -0.35 -0.04 1.22 0.73 3ijdA1 TYR 16 H 0.11 0.47 0.39 -0.55 8.29 8.71 3ijdA1 TYR 16 HA -0.01 0.20 0.98 -0.75 4.56 4.98 3ijdA1 TYR 16 HB2 -0.01 0.01 0.08 -0.04 3.06 3.09 3ijdA1 TYR 16 HB3 -0.02 0.02 0.07 -0.04 2.98 3.01 3ijdA1 TYR 16 HD2 -0.00 -0.01 -0.06 -0.04 7.15 7.04 3ijdA1 TYR 16 HE2 0.03 -0.05 -0.22 -0.04 6.85 6.57 3ijdA1 GLY 17 H -0.80 0.48 0.33 -0.55 8.43 7.90 3ijdA1 GLY 17 HA2 -0.16 0.32 0.98 -0.51 4.01 4.65 3ijdA1 GLY 17 HA3 -0.11 -0.07 0.13 -0.51 4.01 3.46 3ijdA1 ILE 18 H -0.08 0.67 0.32 -0.55 8.25 8.61 3ijdA1 ILE 18 HA -0.03 0.25 1.00 -0.75 4.18 4.65 3ijdA1 ILE 18 HB -0.23 0.06 -0.00 -0.04 1.89 1.68 3ijdA1 ILE 18 HG12 -0.01 0.10 0.02 -0.04 1.49 1.56 3ijdA1 ILE 18 HG13 -0.03 -0.04 -0.25 -0.04 1.21 0.85 3ijdA1 ILE 18 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.69 3ijdA1 ILE 18 HD13 -0.14 0.00 -0.13 -0.04 0.88 0.56 3ijdA1 THR 19 H 0.00 0.24 0.16 -0.55 8.28 8.14 3ijdA1 THR 19 HA 0.09 0.12 0.84 -0.75 4.39 4.70 3ijdA1 THR 19 HB 0.04 -0.04 0.04 -0.04 4.32 4.32 3ijdA1 THR 19 HG23 0.12 0.06 -0.12 -0.04 1.22 1.24 3ijdA1 PRO 20 HA -0.71 0.08 0.51 -0.51 4.44 3.81 3ijdA1 PRO 20 HB2 -0.25 -0.01 -0.07 -0.04 2.28 1.91 3ijdA1 PRO 20 HB3 -0.85 -0.03 0.01 -0.04 2.02 1.11 3ijdA1 PRO 20 HG2 -0.03 0.22 -0.03 -0.04 2.03 2.15 3ijdA1 PRO 20 HG3 -0.06 -0.01 -0.02 -0.04 2.03 1.90 3ijdA1 PRO 20 HD2 0.00 0.11 0.19 -0.04 3.68 3.94 3ijdA1 PRO 20 HD3 0.01 0.12 0.19 -0.04 3.65 3.92 3ijdA1 PRO 21 HA -0.12 0.06 0.31 -0.51 4.44 4.18 3ijdA1 PRO 21 HB2 -0.10 0.14 0.01 -0.04 2.28 2.29 3ijdA1 PRO 21 HB3 -0.08 -0.03 0.09 -0.04 2.02 1.96 3ijdA1 PRO 21 HG2 -0.22 0.05 0.02 -0.04 2.03 1.84 3ijdA1 PRO 21 HG3 -0.07 0.02 0.05 -0.04 2.03 1.99 3ijdA1 PRO 21 HD2 -1.12 0.09 0.16 -0.04 3.68 2.78 3ijdA1 PRO 21 HD3 -0.27 0.16 0.13 -0.04 3.65 3.64 3ijdA1 LYS 22 H -0.09 0.05 0.12 -0.55 8.42 7.94 3ijdA1 LYS 22 HA -0.07 0.23 0.58 -0.75 4.32 4.30 3ijdA1 LYS 22 HB2 -0.06 -0.07 0.10 -0.04 1.87 1.80 3ijdA1 LYS 22 HB3 -0.04 -0.10 0.06 -0.04 1.79 1.67 3ijdA1 LYS 22 HG2 -0.09 0.04 0.07 -0.04 1.46 1.44 3ijdA1 LYS 22 HG3 -0.09 -0.02 0.06 -0.04 1.46 1.37 3ijdA1 LYS 22 HD2 -0.05 -0.08 0.03 -0.04 1.69 1.55 3ijdA1 LYS 22 HD3 -0.05 0.08 0.08 -0.04 1.68 1.76 3ijdA1 LYS 22 HE2 -0.06 0.04 0.02 -0.04 2.99 2.95 3ijdA1 LYS 22 HE3 -0.10 0.06 0.01 -0.04 2.99 2.92 3ijdA1 LYS 23 H -0.03 0.55 0.26 -0.55 8.42 8.65 3ijdA1 LYS 23 HA -0.00 0.10 0.49 -0.75 4.32 4.15 3ijdA1 LYS 23 HB2 0.03 0.00 0.07 -0.04 1.87 1.93 3ijdA1 LYS 23 HB3 0.04 0.02 -0.12 -0.04 1.79 1.68 3ijdA1 LYS 23 HG2 0.04 -0.02 -0.06 -0.04 1.46 1.38 3ijdA1 LYS 23 HG3 0.02 0.01 -0.38 -0.04 1.46 1.07 3ijdA1 LYS 23 HD2 0.05 -0.00 -0.15 -0.04 1.69 1.54 3ijdA1 LYS 23 HD3 0.06 -0.02 -0.07 -0.04 1.68 1.61 3ijdA1 LYS 23 HE2 0.06 -0.03 -0.03 -0.04 2.99 2.96 3ijdA1 LYS 23 HE3 0.06 0.00 -0.04 -0.04 2.99 2.97 3ijdA1 ASN 24 H 0.01 0.06 -0.03 -0.55 8.53 8.02 3ijdA1 ASN 24 HA 0.02 0.05 0.35 -0.75 4.76 4.43 3ijdA1 ASN 25 H -0.02 0.06 -0.51 -0.55 8.53 7.52 3ijdA1 ASN 25 HA -0.01 -0.07 0.22 -0.75 4.76 4.15 3ijdA1 ASN 25 HB2 -0.02 0.15 -0.04 -0.04 2.88 2.92 3ijdA1 ASN 25 HB3 -0.02 -0.11 0.03 -0.04 2.79 2.65 3ijdA1 ASN 25 HD21 -0.06 -0.12 0.04 -0.04 7.03 6.86 3ijdA1 ASN 25 HD22 -0.05 0.23 -0.01 -0.04 7.74 7.87 3ijdA1 THR 26 H 0.00 0.01 0.18 -0.55 8.28 7.93 3ijdA1 THR 26 HA 0.02 0.19 0.48 -0.75 4.39 4.32 3ijdA1 THR 26 HB 0.02 -0.00 0.19 -0.04 4.32 4.48 3ijdA1 THR 26 HG23 0.01 0.04 0.12 -0.04 1.22 1.35 3ijdA1 GLU 27 H 0.03 0.18 0.20 -0.55 8.60 8.47 3ijdA1 GLU 27 HA 0.07 0.18 0.41 -0.75 4.29 4.20 3ijdA1 GLU 28 H 0.03 -0.01 -0.37 -0.55 8.60 7.71 3ijdA1 GLU 28 HA 0.04 0.18 0.47 -0.75 4.29 4.22 3ijdA1 LYS 29 H 0.01 0.08 -0.13 -0.55 8.42 7.83 3ijdA1 LYS 29 HA 0.00 0.06 0.44 -0.75 4.32 4.06 3ijdA1 LYS 29 HB2 -0.00 -0.07 0.14 -0.04 1.87 1.90 3ijdA1 LYS 29 HB3 -0.01 0.10 -0.02 -0.04 1.79 1.82 3ijdA1 LYS 29 HG2 -0.01 -0.00 0.06 -0.04 1.46 1.47 3ijdA1 LYS 29 HG3 -0.02 0.01 0.03 -0.04 1.46 1.45 3ijdA1 LYS 29 HD2 -0.02 -0.03 0.09 -0.04 1.69 1.68 3ijdA1 LYS 29 HD3 -0.01 0.01 0.07 -0.04 1.68 1.71 3ijdA1 LYS 29 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 3ijdA1 LYS 29 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 3ijdA1 ILE 30 H 0.01 0.37 -0.34 -0.55 8.25 7.74 3ijdA1 ILE 30 HA -0.02 0.00 0.28 -0.75 4.18 3.68 3ijdA1 ILE 30 HB 0.02 0.13 0.06 -0.04 1.89 2.06 3ijdA1 ILE 30 HG12 -0.08 -0.04 -0.04 -0.04 1.49 1.29 3ijdA1 ILE 30 HG13 -0.02 0.06 -0.07 -0.04 1.21 1.14 3ijdA1 ILE 30 HG23 -0.38 0.00 -0.13 -0.04 0.93 0.39 3ijdA1 ILE 30 HD13 -0.03 0.02 -0.06 -0.04 0.88 0.77 3ijdA1 LYS 31 H 0.08 0.30 -0.20 -0.55 8.42 8.05 3ijdA1 LYS 31 HA 0.16 0.09 0.40 -0.75 4.32 4.22 3ijdA1 LYS 31 HB2 0.07 0.04 0.14 -0.04 1.87 2.08 3ijdA1 LYS 31 HB3 0.08 -0.00 0.07 -0.04 1.79 1.90 3ijdA1 LYS 31 HG2 0.25 0.03 0.07 -0.04 1.46 1.76 3ijdA1 LYS 31 HG3 0.18 0.21 0.16 -0.04 1.46 1.96 3ijdA1 LYS 31 HD2 0.07 -0.05 0.02 -0.04 1.69 1.69 3ijdA1 LYS 31 HD3 0.06 -0.01 0.04 -0.04 1.68 1.72 3ijdA1 LYS 31 HE2 0.03 -0.03 0.02 -0.04 2.99 2.96 3ijdA1 LYS 31 HE3 0.03 0.06 0.04 -0.04 2.99 3.09 3ijdA1 GLU 32 H 0.03 0.40 -0.26 -0.55 8.60 8.23 3ijdA1 GLU 32 HA 0.01 0.04 0.50 -0.75 4.29 4.09 3ijdA1 GLU 32 HB2 0.01 0.10 0.16 -0.04 2.09 2.31 3ijdA1 GLU 32 HB3 -0.01 0.01 0.11 -0.04 1.99 2.06 3ijdA1 GLU 32 HG2 0.00 0.01 0.03 -0.04 2.34 2.34 3ijdA1 GLU 32 HG3 -0.01 -0.04 0.00 -0.04 2.34 2.26 3ijdA1 ILE 33 H -0.01 0.74 0.10 -0.55 8.25 8.53 3ijdA1 ILE 33 HA -0.11 -0.05 0.41 -0.75 4.18 3.68 3ijdA1 ILE 33 HB 0.01 0.12 0.19 -0.04 1.89 2.17 3ijdA1 ILE 33 HG12 -0.06 -0.06 0.05 -0.04 1.49 1.37 3ijdA1 ILE 33 HG13 -0.03 0.09 0.10 -0.04 1.21 1.33 3ijdA1 ILE 33 HG23 -0.05 -0.02 -0.10 -0.04 0.93 0.73 3ijdA1 ILE 33 HD13 -0.04 -0.03 -0.10 -0.04 0.88 0.67 3ijdA1 SER 34 H 0.08 0.79 -0.16 -0.55 8.46 8.62 3ijdA1 SER 34 HA 0.29 -0.04 0.31 -0.75 4.49 4.29 3ijdA1 SER 34 HB2 0.17 -0.02 0.07 -0.04 3.95 4.13 3ijdA1 SER 34 HB3 0.13 0.05 0.18 -0.04 3.93 4.25 3ijdA1 GLN 35 H 0.04 0.59 -0.09 -0.55 8.47 8.47 3ijdA1 GLN 35 HA 0.04 0.04 0.51 -0.75 4.36 4.19 3ijdA1 GLN 35 HB2 0.02 0.05 0.23 -0.04 2.15 2.41 3ijdA1 GLN 35 HB3 0.01 -0.08 0.04 -0.04 2.02 1.95 3ijdA1 GLN 35 HG2 0.04 0.17 0.10 -0.04 2.40 2.67 3ijdA1 GLN 35 HG3 0.02 -0.08 0.03 -0.04 2.39 2.32 3ijdA1 GLN 35 HE21 0.02 -0.00 0.00 -0.04 6.97 6.95 3ijdA1 GLN 35 HE22 0.05 0.04 0.02 -0.04 7.69 7.75 3ijdA1 LYS 36 H -0.03 0.67 -0.10 -0.55 8.42 8.41 3ijdA1 LYS 36 HA -0.02 -0.02 0.58 -0.75 4.32 4.11 3ijdA1 HIS 37 H -0.11 0.64 0.02 -0.55 8.41 8.42 3ijdA1 HIS 37 HA 0.06 -0.05 0.43 -0.75 4.63 4.31 3ijdA1 HIS 37 HB2 0.10 0.17 0.10 -0.04 3.26 3.59 3ijdA1 HIS 37 HB3 0.11 -0.02 -0.06 -0.04 3.20 3.19 3ijdA1 HIS 37 HD2 0.13 -0.05 -0.01 -0.04 6.97 6.99 3ijdA1 HIS 37 HE1 0.02 -0.01 -0.06 -0.04 7.75 7.65 3ijdA1 ILE 38 H 0.10 0.50 -0.29 -0.55 8.25 8.00 3ijdA1 ILE 38 HA 0.04 0.01 0.28 -0.75 4.18 3.76 3ijdA1 ILE 38 HB 0.03 0.10 0.20 -0.04 1.89 2.18 3ijdA1 ILE 38 HG12 0.01 -0.07 -0.03 -0.04 1.49 1.37 3ijdA1 ILE 38 HG13 0.05 0.02 0.02 -0.04 1.21 1.25 3ijdA1 ILE 38 HG23 0.01 -0.01 -0.21 -0.04 0.93 0.68 3ijdA1 ILE 38 HD13 0.02 0.01 -0.01 -0.04 0.88 0.86 3ijdA1 GLU 39 H 0.02 0.53 -0.08 -0.55 8.60 8.52 3ijdA1 GLU 39 HA -0.00 0.04 0.34 -0.75 4.29 3.92 3ijdA1 ARG 40 H 0.00 0.48 -0.09 -0.55 8.46 8.30 3ijdA1 ARG 40 HA -0.03 0.04 0.35 -0.75 4.34 3.94 3ijdA1 ARG 40 HB2 -0.01 0.06 0.07 -0.04 1.90 1.98 3ijdA1 ARG 40 HB3 -0.04 -0.07 0.00 -0.04 1.80 1.65 3ijdA1 ARG 40 HG2 -0.01 -0.05 -0.00 -0.04 1.67 1.57 3ijdA1 ARG 40 HG3 0.00 0.26 0.06 -0.04 1.67 1.95 3ijdA1 ARG 40 HD2 0.01 -0.01 -0.08 -0.04 3.22 3.11 3ijdA1 ARG 40 HD3 -0.00 -0.05 -0.05 -0.04 3.22 3.08 3ijdA1 ILE 41 H -0.03 0.60 -0.09 -0.55 8.25 8.19 3ijdA1 ILE 41 HA -0.24 -0.02 0.34 -0.75 4.18 3.50 3ijdA1 ILE 41 HB -0.01 0.14 0.07 -0.04 1.89 2.04 3ijdA1 ILE 41 HG12 -0.38 -0.09 -0.03 -0.04 1.49 0.95 3ijdA1 ILE 41 HG13 -0.09 -0.06 0.04 -0.04 1.21 1.07 3ijdA1 ILE 41 HG23 -0.06 -0.01 -0.19 -0.04 0.93 0.63 3ijdA1 ILE 41 HD13 0.14 -0.01 -0.10 -0.04 0.88 0.87 3ijdA1 SER 42 H -0.03 0.58 -0.13 -0.55 8.46 8.34 3ijdA1 SER 42 HA -0.03 0.01 0.44 -0.75 4.49 4.17 3ijdA1 SER 42 HB2 -0.01 -0.06 0.09 -0.04 3.95 3.92 3ijdA1 SER 42 HB3 -0.01 -0.06 0.12 -0.04 3.93 3.94 3ijdA1 GLY 43 H -0.05 0.23 -0.69 -0.55 8.43 7.39 3ijdA1 GLY 43 HA2 -0.02 0.02 0.55 -0.51 4.01 4.05 3ijdA1 GLY 43 HA3 -0.03 -0.05 0.30 -0.51 4.01 3.71 3ijdA1 LEU 44 H -0.07 0.64 -0.26 -0.55 8.37 8.14 3ijdA1 LEU 44 HA -0.04 0.08 0.72 -0.75 4.35 4.35 3ijdA1 LEU 44 HB2 -0.10 0.12 0.06 -0.04 1.64 1.68 3ijdA1 LEU 44 HB3 -0.06 -0.09 -0.03 -0.04 1.64 1.42 3ijdA1 LEU 44 HG -0.16 0.10 -0.05 -0.04 1.64 1.49 3ijdA1 LEU 44 HD13 -0.40 -0.04 -0.02 -0.04 0.93 0.43 3ijdA1 LEU 44 HD23 -0.07 0.01 -0.07 -0.04 0.89 0.72 3ijdA1 ASP 45 H -0.01 0.13 0.02 -0.55 8.40 7.99 3ijdA1 ASP 45 HA -0.02 0.23 0.77 -0.75 4.63 4.86 3ijdA1 ASP 45 HB2 -0.00 0.03 0.05 -0.04 2.71 2.75 3ijdA1 ASP 45 HB3 0.00 -0.04 0.20 -0.04 2.70 2.83 3ijdA1 ILE 46 H -0.02 0.27 -0.13 -0.55 8.25 7.82 3ijdA1 ILE 46 HA -0.01 0.23 0.98 -0.75 4.18 4.62 3ijdA1 ILE 46 HB 0.00 0.02 0.14 -0.04 1.89 2.01 3ijdA1 ILE 46 HG12 -0.03 0.04 -0.09 -0.04 1.49 1.37 3ijdA1 ILE 46 HG13 -0.02 0.02 -0.24 -0.04 1.21 0.93 3ijdA1 ILE 46 HG23 0.02 -0.03 -0.23 -0.04 0.93 0.64 3ijdA1 ILE 46 HD13 0.02 0.05 -0.07 -0.04 0.88 0.84 3ijdA1 ASP 47 H -0.03 0.61 0.38 -0.55 8.40 8.81 3ijdA1 ASP 47 HA -0.05 0.13 0.61 -0.75 4.63 4.56 3ijdA1 ASP 47 HB2 -0.08 0.01 0.12 -0.04 2.71 2.72 3ijdA1 ASP 47 HB3 -0.09 -0.10 0.08 -0.04 2.70 2.55 3ijdA1 GLY 48 H -0.05 0.21 0.07 -0.55 8.43 8.10 3ijdA1 GLY 48 HA2 -0.12 0.28 0.48 -0.51 4.01 4.14 3ijdA1 GLY 48 HA3 -0.18 -0.04 0.15 -0.51 4.01 3.42 3ijdA1 LEU 49 H -0.07 0.58 0.23 -0.55 8.37 8.56 3ijdA1 LEU 49 HA 0.03 0.20 0.99 -0.75 4.35 4.82 3ijdA1 LEU 49 HB2 0.02 0.00 -0.12 -0.04 1.64 1.50 3ijdA1 LEU 49 HB3 -0.00 0.05 0.11 -0.04 1.64 1.77 3ijdA1 LEU 49 HG 0.03 0.07 -0.28 -0.04 1.64 1.42 3ijdA1 LEU 49 HD13 0.16 0.01 -0.12 -0.04 0.93 0.94 3ijdA1 LEU 49 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.77 3ijdA1 VAL 50 H -0.05 0.68 0.34 -0.55 8.24 8.65 3ijdA1 VAL 50 HA -0.05 0.11 0.70 -0.75 4.13 4.14 3ijdA1 VAL 50 HB -0.25 -0.06 -0.01 -0.04 2.12 1.76 3ijdA1 VAL 50 HG13 -0.88 -0.00 -0.28 -0.04 0.97 -0.24 3ijdA1 VAL 50 HG23 0.01 -0.00 -0.16 -0.04 0.95 0.75 3ijdA1 ILE 51 H -0.03 0.72 0.30 -0.55 8.25 8.69 3ijdA1 ILE 51 HA -0.09 0.28 1.01 -0.75 4.18 4.63 3ijdA1 ILE 51 HB 0.07 -0.06 0.10 -0.04 1.89 1.96 3ijdA1 ILE 51 HG12 0.07 0.00 -0.15 -0.04 1.49 1.38 3ijdA1 ILE 51 HG13 0.03 0.03 -0.47 -0.04 1.21 0.76 3ijdA1 ILE 51 HG23 0.12 0.03 -0.04 -0.04 0.93 1.00 3ijdA1 ILE 51 HD13 0.11 -0.00 -0.08 -0.04 0.88 0.86 3ijdA1 TYR 52 H 0.02 0.48 0.27 -0.55 8.29 8.51 3ijdA1 TYR 52 HA -0.24 0.02 0.29 -0.75 4.56 3.88 3ijdA1 TYR 52 HB2 -0.08 -0.00 -0.03 -0.04 3.06 2.91 3ijdA1 TYR 52 HB3 -0.12 0.02 -0.07 -0.04 2.98 2.77 3ijdA1 TYR 52 HD2 -0.46 0.04 -0.27 -0.04 7.15 6.43 3ijdA1 TYR 52 HE2 -0.33 -0.01 -0.23 -0.04 6.85 6.24 3ijdA1 ASP 53 H 0.23 0.22 0.17 -0.55 8.40 8.48 3ijdA1 ASP 53 HA 0.14 0.18 0.82 -0.75 4.63 5.01 3ijdA1 ASP 53 HB2 0.23 0.28 -0.19 -0.04 2.71 2.99 3ijdA1 ASP 53 HB3 0.23 -0.14 -0.15 -0.04 2.70 2.59 3ijdA1 LEU 54 H 0.09 0.23 0.17 -0.55 8.37 8.32 3ijdA1 LEU 54 HA -0.01 0.16 0.84 -0.75 4.35 4.59 3ijdA1 LEU 54 HB2 0.14 -0.01 -0.02 -0.04 1.64 1.71 3ijdA1 LEU 54 HB3 0.25 0.06 0.03 -0.04 1.64 1.94 3ijdA1 LEU 54 HG 0.14 -0.04 -0.27 -0.04 1.64 1.43 3ijdA1 LEU 54 HD13 0.40 -0.00 -0.13 -0.04 0.93 1.16 3ijdA1 LEU 54 HD23 0.00 0.05 -0.19 -0.04 0.89 0.71 3ijdA1 GLN 55 H -0.07 0.20 0.08 -0.55 8.47 8.14 3ijdA1 GLN 55 HA 0.00 0.27 0.79 -0.75 4.36 4.66 3ijdA1 PHE 69 HA -0.13 -0.05 0.53 -0.75 4.62 4.22 3ijdA1 PHE 69 HB2 -0.05 0.01 0.06 -0.04 3.15 3.13 3ijdA1 PHE 69 HB3 -0.05 -0.04 0.05 -0.04 3.06 2.98 3ijdA1 PHE 69 HD2 -0.02 -0.01 -0.08 -0.04 7.28 7.13 3ijdA1 PHE 69 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 3ijdA1 PHE 69 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 3ijdA1 ILE 70 H -0.76 0.20 -1.17 -0.55 8.25 5.98 3ijdA1 ILE 70 HA -0.30 0.14 0.83 -0.75 4.18 4.10 3ijdA1 ILE 70 HB -0.39 0.01 -0.10 -0.04 1.89 1.37 3ijdA1 ILE 70 HG12 -0.29 0.03 -0.55 -0.04 1.49 0.64 3ijdA1 ILE 70 HG13 -0.36 -0.01 -0.12 -0.04 1.21 0.68 3ijdA1 ILE 70 HG23 0.00 -0.02 -0.24 -0.04 0.93 0.64 3ijdA1 ILE 70 HD13 -0.11 -0.01 -0.08 -0.04 0.88 0.64 3ijdA1 GLU 71 H -0.32 0.20 0.03 -0.55 8.60 7.97 3ijdA1 GLU 71 HA -0.18 0.19 0.74 -0.75 4.29 4.29 3ijdA1 THR 72 H -0.02 0.17 0.00 -0.55 8.28 7.89 3ijdA1 THR 72 HA -0.06 0.09 0.71 -0.75 4.39 4.38 3ijdA1 THR 72 HB -0.07 0.18 -0.10 -0.04 4.32 4.30 3ijdA1 THR 72 HG23 -0.01 -0.07 -0.32 -0.04 1.22 0.77 3ijdA1 ILE 73 H -0.10 0.56 -0.01 -0.55 8.25 8.15 3ijdA1 ILE 73 HA 0.03 -0.02 0.43 -0.75 4.18 3.87 3ijdA1 ILE 73 HB -0.13 -0.02 -0.03 -0.04 1.89 1.67 3ijdA1 ILE 73 HG12 -0.00 -0.02 -0.05 -0.04 1.49 1.37 3ijdA1 ILE 73 HG13 -0.10 0.15 -0.18 -0.04 1.21 1.04 3ijdA1 ILE 73 HG23 0.18 0.03 -0.10 -0.04 0.93 1.00 3ijdA1 ILE 73 HD13 -0.23 -0.01 -0.07 -0.04 0.88 0.54 3ijdA1 ASP 74 H 0.10 0.06 0.15 -0.55 8.40 8.16 3ijdA1 ASP 74 HA 0.12 0.16 0.46 -0.75 4.63 4.62 3ijdA1 ASP 74 HB2 0.12 0.09 0.16 -0.04 2.71 3.04 3ijdA1 ASP 74 HB3 0.12 -0.08 0.16 -0.04 2.70 2.86 3ijdA1 PRO 75 HA 0.15 0.10 0.33 -0.51 4.44 4.51 3ijdA1 PRO 75 HB2 0.13 0.02 -0.04 -0.04 2.28 2.34 3ijdA1 PRO 75 HB3 0.12 0.21 -0.07 -0.04 2.02 2.24 3ijdA1 PRO 75 HG2 0.13 0.01 0.11 -0.04 2.03 2.23 3ijdA1 PRO 75 HG3 0.17 0.13 0.05 -0.04 2.03 2.33 3ijdA1 PRO 75 HD2 0.16 0.01 0.24 -0.04 3.68 4.06 3ijdA1 PRO 75 HD3 0.14 0.17 0.25 -0.04 3.65 4.17 3ijdA1 GLN 76 H 0.10 0.13 -0.14 -0.55 8.47 8.01 3ijdA1 GLN 76 HA 0.08 0.15 0.48 -0.75 4.36 4.31 3ijdA1 GLN 76 HB2 0.03 0.10 0.05 -0.04 2.15 2.30 3ijdA1 GLN 76 HB3 0.04 -0.07 0.07 -0.04 2.02 2.01 3ijdA1 GLN 76 HG2 0.00 0.05 -0.05 -0.04 2.40 2.36 3ijdA1 GLN 76 HG3 0.03 -0.05 -0.30 -0.04 2.39 2.03 3ijdA1 GLN 76 HE21 0.03 0.08 0.02 -0.04 6.97 7.06 3ijdA1 GLN 76 HE22 0.04 -0.15 0.10 -0.04 7.69 7.64 3ijdA1 ILE 77 H 0.11 0.04 -0.23 -0.55 8.25 7.63 3ijdA1 ILE 77 HA 0.09 0.08 0.45 -0.75 4.18 4.05 3ijdA1 ILE 77 HB 0.17 0.04 0.07 -0.04 1.89 2.12 3ijdA1 ILE 77 HG12 0.07 0.06 0.01 -0.04 1.49 1.59 3ijdA1 ILE 77 HG13 0.08 -0.06 0.02 -0.04 1.21 1.22 3ijdA1 ILE 77 HG23 0.17 0.01 -0.08 -0.04 0.93 0.98 3ijdA1 ILE 77 HD13 0.09 -0.01 0.03 -0.04 0.88 0.95 3ijdA1 TYR 78 H 0.27 0.67 -0.27 -0.55 8.29 8.42 3ijdA1 TYR 78 HA 0.35 -0.02 0.28 -0.75 4.56 4.42 3ijdA1 TYR 78 HB2 0.06 0.04 -0.09 -0.04 3.06 3.03 3ijdA1 TYR 78 HB3 0.07 0.14 0.02 -0.04 2.98 3.17 3ijdA1 TYR 78 HD2 -0.13 0.02 -0.10 -0.04 7.15 6.90 3ijdA1 TYR 78 HE2 -0.18 -0.00 -0.08 -0.04 6.85 6.54 3ijdA1 SER 79 H 0.16 0.52 -0.23 -0.55 8.46 8.37 3ijdA1 SER 79 HA -0.02 0.01 0.36 -0.75 4.49 4.10 3ijdA1 SER 79 HB2 0.08 0.04 0.11 -0.04 3.95 4.14 3ijdA1 SER 79 HB3 0.06 0.11 0.18 -0.04 3.93 4.25 3ijdA1 GLU 80 H 0.05 0.49 -0.14 -0.55 8.60 8.45 3ijdA1 GLU 80 HA -0.01 0.12 0.38 -0.75 4.29 4.03 3ijdA1 GLU 80 HB2 0.02 0.03 0.14 -0.04 2.09 2.24 3ijdA1 GLU 80 HB3 -0.01 -0.04 -0.05 -0.04 1.99 1.86 3ijdA1 GLU 80 HG2 0.00 0.01 0.00 -0.04 2.34 2.31 3ijdA1 GLU 80 HG3 0.02 0.00 -0.02 -0.04 2.34 2.30 3ijdA1 ASN 81 H -0.00 0.66 0.04 -0.55 8.53 8.68 3ijdA1 ASN 81 HA -0.17 0.12 0.55 -0.75 4.76 4.51 3ijdA1 ASN 81 HB2 -0.13 0.14 0.07 -0.04 2.88 2.92 3ijdA1 ASN 81 HB3 -0.42 -0.06 0.07 -0.04 2.79 2.35 3ijdA1 ASN 81 HD21 -0.04 -0.01 -0.01 -0.04 7.03 6.92 3ijdA1 ASN 81 HD22 -0.11 -0.02 0.01 -0.04 7.74 7.58 3ijdA1 TYR 82 H -0.04 0.27 -0.26 -0.55 8.29 7.71 3ijdA1 TYR 82 HA -0.08 0.17 0.97 -0.75 4.56 4.86 3ijdA1 TYR 82 HB2 -0.63 0.24 0.11 -0.04 3.06 2.74 3ijdA1 TYR 82 HB3 -0.25 -0.09 0.03 -0.04 2.98 2.63 3ijdA1 TYR 82 HD2 0.04 0.02 -0.06 -0.04 7.15 7.10 3ijdA1 TYR 82 HE2 0.09 -0.05 -0.10 -0.04 6.85 6.75 3ijdA1 LEU 83 H -0.09 0.34 -0.03 -0.55 8.37 8.05 3ijdA1 LEU 83 HA -0.05 0.16 0.94 -0.75 4.35 4.65 3ijdA1 LEU 83 HB2 -0.08 0.13 0.14 -0.04 1.64 1.78 3ijdA1 LEU 83 HB3 -0.05 -0.05 0.17 -0.04 1.64 1.67 3ijdA1 LEU 83 HG -0.59 0.08 -0.20 -0.04 1.64 0.89 3ijdA1 LEU 83 HD13 0.00 -0.02 -0.13 -0.04 0.93 0.75 3ijdA1 LEU 83 HD23 -0.09 0.01 -0.18 -0.04 0.89 0.59 3ijdA1 LYS 84 H -0.05 0.12 -0.19 -0.55 8.42 7.75 3ijdA1 LYS 84 HA -0.02 0.17 0.45 -0.75 4.32 4.17 3ijdA1 ASP 85 H -0.02 0.06 -0.34 -0.55 8.40 7.55 3ijdA1 ASP 85 HA -0.01 0.06 0.31 -0.75 4.63 4.23 3ijdA1 ASP 85 HB2 -0.00 0.00 -0.02 -0.04 2.71 2.65 3ijdA1 ASP 85 HB3 -0.00 -0.00 0.02 -0.04 2.70 2.67 3ijdA1 LEU 86 H -0.01 0.30 -0.41 -0.55 8.37 7.71 3ijdA1 LEU 86 HA -0.01 0.04 0.71 -0.75 4.35 4.33 3ijdA1 LEU 86 HB2 -0.01 0.20 0.16 -0.04 1.64 1.96 3ijdA1 LEU 86 HB3 -0.01 -0.03 -0.07 -0.04 1.64 1.50 3ijdA1 LEU 86 HG 0.01 -0.07 -0.04 -0.04 1.64 1.50 3ijdA1 LEU 86 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.80 3ijdA1 LEU 86 HD23 -0.01 0.00 -0.09 -0.04 0.89 0.75 3ijdA1 LYS 87 H -0.01 0.17 0.06 -0.55 8.42 8.09 3ijdA1 LYS 87 HA -0.00 0.18 0.50 -0.75 4.32 4.24 3ijdA1 LYS 87 HB2 -0.01 -0.02 0.21 -0.04 1.87 2.01 3ijdA1 LYS 87 HB3 -0.00 -0.04 0.13 -0.04 1.79 1.84 3ijdA1 LYS 87 HG2 -0.01 0.14 -0.12 -0.04 1.46 1.43 3ijdA1 LYS 87 HG3 -0.00 -0.07 0.03 -0.04 1.46 1.37 3ijdA1 LYS 87 HD2 -0.00 -0.07 -0.02 -0.04 1.69 1.56 3ijdA1 LYS 87 HD3 -0.00 0.14 -0.11 -0.04 1.68 1.66 3ijdA1 LYS 87 HE2 -0.00 -0.09 -0.02 -0.04 2.99 2.84 3ijdA1 LYS 87 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.86 3ijdA1 ILE 88 H -0.01 0.54 -0.18 -0.55 8.25 8.05 3ijdA1 ILE 88 HA -0.02 0.14 0.51 -0.75 4.18 4.04 3ijdA1 ILE 88 HB -0.05 0.05 -0.11 -0.04 1.89 1.73 3ijdA1 ILE 88 HG12 -0.02 -0.09 -0.31 -0.04 1.49 1.03 3ijdA1 ILE 88 HG13 -0.02 0.06 -0.26 -0.04 1.21 0.94 3ijdA1 ILE 88 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.71 3ijdA1 ILE 88 HD13 -0.02 -0.03 -0.27 -0.04 0.88 0.52 3ijdA1 PRO 89 HA 0.01 0.06 0.54 -0.51 4.44 4.54 3ijdA1 PRO 89 HB2 -0.56 -0.04 -0.05 -0.04 2.28 1.60 3ijdA1 PRO 89 HB3 -0.10 0.01 0.08 -0.04 2.02 1.97 3ijdA1 PRO 89 HG2 -0.24 0.07 0.20 -0.04 2.03 2.02 3ijdA1 PRO 89 HG3 -0.02 -0.01 0.12 -0.04 2.03 2.09 3ijdA1 PRO 89 HD2 -0.09 0.26 0.25 -0.04 3.68 4.06 3ijdA1 PRO 89 HD3 -0.03 0.13 0.16 -0.04 3.65 3.86 3ijdA1 LYS 90 H 0.04 0.18 0.21 -0.55 8.42 8.31 3ijdA1 LYS 90 HA -0.03 0.21 1.00 -0.75 4.32 4.75 3ijdA1 LYS 90 HB2 0.05 -0.04 0.14 -0.04 1.87 1.98 3ijdA1 LYS 90 HB3 0.05 -0.02 -0.03 -0.04 1.79 1.74 3ijdA1 LYS 90 HG2 0.03 -0.07 -0.02 -0.04 1.46 1.35 3ijdA1 LYS 90 HG3 0.00 0.03 -0.03 -0.04 1.46 1.43 3ijdA1 LYS 90 HD2 0.01 0.04 -0.09 -0.04 1.69 1.61 3ijdA1 LYS 90 HD3 0.02 -0.07 -0.01 -0.04 1.68 1.58 3ijdA1 LYS 90 HE2 -0.00 -0.10 0.00 -0.04 2.99 2.85 3ijdA1 LYS 90 HE3 -0.00 -0.06 -0.03 -0.04 2.99 2.85 3ijdA1 ILE 91 H -0.02 0.46 0.05 -0.55 8.25 8.20 3ijdA1 ILE 91 HA 0.16 0.19 0.63 -0.75 4.18 4.41 3ijdA1 ILE 91 HB 0.05 -0.10 -0.02 -0.04 1.89 1.79 3ijdA1 ILE 91 HG12 -0.06 0.06 -0.26 -0.04 1.49 1.19 3ijdA1 ILE 91 HG13 -0.19 -0.04 -0.36 -0.04 1.21 0.59 3ijdA1 ILE 91 HG23 0.20 -0.01 -0.40 -0.04 0.93 0.68 3ijdA1 ILE 91 HD13 -0.12 -0.00 -0.28 -0.04 0.88 0.44 3ijdA1 ILE 92 H 0.15 0.65 0.18 -0.55 8.25 8.68 3ijdA1 ILE 92 HA 0.14 0.11 0.47 -0.75 4.18 4.14 3ijdA1 ILE 92 HB 0.10 0.08 0.19 -0.04 1.89 2.21 3ijdA1 ILE 92 HG12 0.10 0.16 -0.02 -0.04 1.49 1.69 3ijdA1 ILE 92 HG13 0.07 -0.04 -0.02 -0.04 1.21 1.18 3ijdA1 ILE 92 HG23 0.08 -0.02 -0.16 -0.04 0.93 0.80 3ijdA1 ILE 92 HD13 0.09 -0.03 -0.29 -0.04 0.88 0.62 3ijdA1 TYR 93 H 0.29 0.57 0.35 -0.55 8.29 8.95 3ijdA1 TYR 93 HA 0.12 0.15 0.70 -0.75 4.56 4.78 3ijdA1 TYR 93 HB2 0.07 0.11 0.26 -0.04 3.06 3.45 3ijdA1 TYR 93 HB3 0.13 -0.09 0.02 -0.04 2.98 3.00 3ijdA1 TYR 93 HD2 0.04 0.06 -0.14 -0.04 7.15 7.06 3ijdA1 TYR 93 HE2 0.05 -0.01 -0.18 -0.04 6.85 6.67 3ijdA1 ARG 94 H 0.14 0.61 0.31 -0.55 8.46 8.97 3ijdA1 ARG 94 HA 0.24 0.11 0.76 -0.75 4.34 4.69 3ijdA1 ARG 94 HB2 0.02 -0.01 0.09 -0.04 1.90 1.96 3ijdA1 ARG 94 HB3 0.08 -0.05 -0.11 -0.04 1.80 1.68 3ijdA1 ARG 94 HG2 0.05 0.09 -0.65 -0.04 1.67 1.11 3ijdA1 ARG 94 HG3 -0.15 0.05 -0.19 -0.04 1.67 1.34 3ijdA1 ARG 94 HD2 -0.54 -0.04 -0.10 -0.04 3.22 2.49 3ijdA1 ARG 94 HD3 -0.04 -0.01 0.03 -0.04 3.22 3.16 3ijdA1 CYS 95 H 0.25 0.19 -0.05 -0.55 8.50 8.34 3ijdA1 CYS 95 HA 0.07 0.29 0.77 -0.75 4.58 4.95 3ijdA1 CYS 95 HB2 0.03 0.02 0.02 -0.04 2.97 3.01 3ijdA1 CYS 95 HB3 -0.01 -0.06 -0.02 -0.04 2.97 2.84 3ijdA1 VAL 96 H -0.02 0.48 0.15 -0.55 8.24 8.31 3ijdA1 VAL 96 HA 0.28 0.04 -0.01 -0.75 4.13 3.70 3ijdA1 VAL 96 HB -0.72 0.02 -0.07 -0.04 2.12 1.30 3ijdA1 VAL 96 HG13 -0.34 0.05 -0.01 -0.04 0.97 0.63 3ijdA1 VAL 96 HG23 -0.23 0.07 -0.18 -0.04 0.95 0.57 3ijdA1 GLY 97 H -0.07 0.07 -0.27 -0.55 8.43 7.61 3ijdA1 GLY 97 HA2 -0.09 0.12 0.41 -0.51 4.01 3.94 3ijdA1 GLY 97 HA3 -0.07 -0.02 0.25 -0.51 4.01 3.65 3ijdA1 LYS 98 H -0.18 0.54 -0.36 -0.55 8.42 7.86 3ijdA1 LYS 98 HA -0.18 0.04 0.60 -0.75 4.32 4.02 3ijdA1 LYS 98 HB2 -0.69 0.24 0.08 -0.04 1.87 1.47 3ijdA1 LYS 98 HB3 -0.67 -0.04 -0.01 -0.04 1.79 1.02 3ijdA1 LYS 98 HG2 -0.14 -0.02 0.10 -0.04 1.46 1.36 3ijdA1 LYS 98 HG3 -0.14 -0.12 0.02 -0.04 1.46 1.19 3ijdA1 LYS 98 HD2 -0.06 0.03 0.20 -0.04 1.69 1.82 3ijdA1 LYS 98 HD3 -0.07 -0.06 -0.02 -0.04 1.68 1.48 3ijdA1 LYS 98 HE2 -0.31 -0.01 0.01 -0.04 2.99 2.64 3ijdA1 LYS 98 HE3 -0.25 -0.04 0.03 -0.04 2.99 2.69 3ijdA1 TYR 99 H -0.06 0.64 -0.19 -0.55 8.29 8.12 3ijdA1 TYR 99 HA 0.04 0.06 0.73 -0.75 4.56 4.63 3ijdA1 TYR 99 HB2 0.13 0.08 0.01 -0.04 3.06 3.25 3ijdA1 TYR 99 HB3 0.13 -0.06 -0.07 -0.04 2.98 2.94 3ijdA1 TYR 99 HD2 0.07 -0.01 -0.12 -0.04 7.15 7.04 3ijdA1 TYR 99 HE2 0.05 -0.10 -0.17 -0.04 6.85 6.59 3ijdA1 THR 100 H 0.11 0.08 0.16 -0.55 8.28 8.09 3ijdA1 THR 100 HA 0.03 0.30 0.61 -0.75 4.39 4.58 3ijdA1 THR 100 HB 0.04 0.07 0.18 -0.04 4.32 4.56 3ijdA1 THR 100 HG23 0.03 0.03 0.10 -0.04 1.22 1.34 3ijdA1 PRO 101 HA 0.06 0.11 0.29 -0.51 4.44 4.39 3ijdA1 PRO 101 HB2 0.03 0.02 0.02 -0.04 2.28 2.31 3ijdA1 PRO 101 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 3ijdA1 PRO 101 HG2 0.00 0.03 0.13 -0.04 2.03 2.15 3ijdA1 PRO 101 HG3 -0.01 0.12 0.18 -0.04 2.03 2.27 3ijdA1 PRO 101 HD2 0.02 0.03 0.23 -0.04 3.68 3.92 3ijdA1 PRO 101 HD3 0.01 0.34 0.35 -0.04 3.65 4.31 3ijdA1 ASP 102 H 0.05 0.07 -0.30 -0.55 8.40 7.68 3ijdA1 ASP 102 HA 0.05 0.18 0.66 -0.75 4.63 4.76 3ijdA1 ASP 102 HB2 0.04 -0.04 0.06 -0.04 2.71 2.73 3ijdA1 ASP 102 HB3 0.03 0.06 -0.00 -0.04 2.70 2.74 3ijdA1 GLU 103 H 0.08 0.05 -0.12 -0.55 8.60 8.06 3ijdA1 GLU 103 HA 0.04 0.08 0.54 -0.75 4.29 4.19 3ijdA1 GLU 103 HB2 0.16 0.03 0.15 -0.04 2.09 2.39 3ijdA1 GLU 103 HB3 0.14 0.04 -0.03 -0.04 1.99 2.10 3ijdA1 GLU 103 HG2 0.09 0.04 0.06 -0.04 2.34 2.49 3ijdA1 GLU 103 HG3 0.07 -0.03 0.05 -0.04 2.34 2.39 3ijdA1 PHE 104 H 0.19 0.45 -0.32 -0.55 8.34 8.11 3ijdA1 PHE 104 HA -0.18 0.04 0.28 -0.75 4.62 4.00 3ijdA1 PHE 104 HB2 -0.03 0.07 -0.10 -0.04 3.15 3.05 3ijdA1 PHE 104 HB3 -0.06 0.06 -0.05 -0.04 3.06 2.97 3ijdA1 PHE 104 HD2 -0.18 -0.00 -0.17 -0.04 7.28 6.89 3ijdA1 PHE 104 HE2 -0.36 0.06 -0.08 -0.04 7.38 6.96 3ijdA1 PHE 104 HZ -2.35 0.01 -0.10 -0.04 7.32 4.84 3ijdA1 ARG 105 H 0.11 0.38 -0.17 -0.55 8.46 8.23 3ijdA1 ARG 105 HA 0.02 0.08 0.44 -0.75 4.34 4.13 3ijdA1 ARG 105 HB2 0.03 0.02 0.16 -0.04 1.90 2.07 3ijdA1 ARG 105 HB3 0.02 0.01 -0.04 -0.04 1.80 1.75 3ijdA1 ARG 105 HG2 0.07 0.02 0.04 -0.04 1.67 1.76 3ijdA1 ARG 105 HG3 0.09 0.13 0.12 -0.04 1.67 1.97 3ijdA1 ARG 105 HD2 0.04 -0.07 -0.00 -0.04 3.22 3.15 3ijdA1 ARG 105 HD3 0.03 0.00 -0.00 -0.04 3.22 3.21 3ijdA1 ARG 106 H -0.02 0.36 -0.31 -0.55 8.46 7.94 3ijdA1 ARG 106 HA -0.03 0.04 0.33 -0.75 4.34 3.93 3ijdA1 ARG 106 HB2 -0.01 0.04 0.13 -0.04 1.90 2.02 3ijdA1 ARG 106 HB3 -0.03 0.04 0.14 -0.04 1.80 1.90 3ijdA1 ARG 106 HG2 -0.03 0.04 -0.05 -0.04 1.67 1.60 3ijdA1 ARG 106 HG3 -0.01 -0.03 0.02 -0.04 1.67 1.61 3ijdA1 ARG 106 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.12 3ijdA1 ARG 106 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.12 3ijdA1 LEU 107 H -0.16 0.59 -0.03 -0.55 8.37 8.22 3ijdA1 LEU 107 HA -0.13 0.00 0.30 -0.75 4.35 3.77 3ijdA1 LEU 107 HB2 -0.45 0.03 0.05 -0.04 1.64 1.23 3ijdA1 LEU 107 HB3 -0.32 -0.03 -0.03 -0.04 1.64 1.22 3ijdA1 LEU 107 HG -0.13 0.01 0.03 -0.04 1.64 1.52 3ijdA1 LEU 107 HD13 -0.32 -0.04 -0.11 -0.04 0.93 0.42 3ijdA1 LEU 107 HD23 -0.09 -0.02 -0.02 -0.04 0.89 0.72 3ijdA1 THR 108 H -0.26 0.34 -0.53 -0.55 8.28 7.28 3ijdA1 THR 108 HA -0.16 0.05 0.50 -0.75 4.39 4.03 3ijdA1 THR 108 HB -0.10 0.04 -0.05 -0.04 4.32 4.17 3ijdA1 THR 108 HG23 0.05 -0.04 -0.02 -0.04 1.22 1.18 3ijdA1 ARG 109 H -0.08 0.34 -0.33 -0.55 8.46 7.84 3ijdA1 ARG 109 HA -0.03 0.03 0.26 -0.75 4.34 3.84 3ijdA1 ARG 109 HB2 -0.04 -0.03 0.00 -0.04 1.90 1.79 3ijdA1 ARG 109 HB3 -0.02 0.03 0.02 -0.04 1.80 1.78 3ijdA1 ARG 109 HG2 -0.04 0.26 0.19 -0.04 1.67 2.04 3ijdA1 ARG 109 HG3 -0.02 -0.15 0.07 -0.04 1.67 1.52 3ijdA1 ARG 109 HD2 -0.01 -0.06 0.02 -0.04 3.22 3.13 3ijdA1 ARG 109 HD3 -0.01 0.07 0.03 -0.04 3.22 3.27 3ijdA1 PRO 110 HA -0.03 0.12 0.62 -0.51 4.44 4.64 3ijdA1 PRO 110 HB2 -0.02 -0.05 -0.03 -0.04 2.28 2.14 3ijdA1 PRO 110 HB3 -0.03 -0.00 0.13 -0.04 2.02 2.08 3ijdA1 PRO 110 HG2 -0.02 -0.08 0.08 -0.04 2.03 1.97 3ijdA1 PRO 110 HG3 -0.02 0.11 0.18 -0.04 2.03 2.26 3ijdA1 PRO 110 HD2 -0.02 -0.03 0.23 -0.04 3.68 3.83 3ijdA1 PRO 110 HD3 -0.02 0.37 0.27 -0.04 3.65 4.23 3ijdA1 VAL 111 H -0.03 0.27 0.15 -0.55 8.24 8.08 3ijdA1 VAL 111 HA -0.02 0.10 0.80 -0.75 4.13 4.26 3ijdA1 VAL 111 HB -0.02 0.02 0.04 -0.04 2.12 2.12 3ijdA1 VAL 111 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.81 3ijdA1 VAL 111 HG23 -0.02 0.04 -0.16 -0.04 0.95 0.77 3ijdA1 SER 112 H -0.01 0.11 0.09 -0.55 8.46 8.11 3ijdA1 SER 112 HA -0.01 0.01 0.29 -0.75 4.49 4.02 3ijdA1 SER 112 HB2 -0.01 0.02 0.09 -0.04 3.95 4.01 3ijdA1 SER 112 HB3 -0.01 -0.01 0.13 -0.04 3.93 4.00 3ijdA1 GLY 113 H -0.01 0.11 0.21 -0.55 8.43 8.19 3ijdA1 GLY 113 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.78 3ijdA1 GLY 113 HA3 -0.01 0.06 0.39 -0.51 4.01 3.94 3ijdA1 GLN 114 H -0.02 0.37 -0.00 -0.55 8.47 8.28 3ijdA1 GLN 114 HA -0.00 0.01 0.46 -0.75 4.36 4.08 3ijdA1 GLN 114 HB2 0.01 0.02 0.12 -0.04 2.15 2.26 3ijdA1 GLN 114 HB3 0.00 0.06 -0.06 -0.04 2.02 1.99 3ijdA1 GLN 114 HG2 -0.01 -0.01 -0.27 -0.04 2.40 2.07 3ijdA1 GLN 114 HG3 -0.01 0.04 -0.09 -0.04 2.39 2.29 3ijdA1 GLN 114 HE21 0.01 -0.06 -0.01 -0.04 6.97 6.87 3ijdA1 GLN 114 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 3ijdA1 ASP 115 H -0.00 0.07 0.12 -0.55 8.40 8.04 3ijdA1 ASP 115 HA -0.11 0.15 0.69 -0.75 4.63 4.60 3ijdA1 ASP 115 HB2 0.00 -0.03 0.07 -0.04 2.71 2.71 3ijdA1 ASP 115 HB3 -0.36 -0.00 0.09 -0.04 2.70 2.39 3ijdA1 ALA 116 H -0.32 0.26 0.18 -0.55 8.40 7.96 3ijdA1 ALA 116 HA -0.01 0.10 0.72 -0.75 4.34 4.39 3ijdA1 ALA 116 HB3 -0.06 0.04 -0.06 -0.04 1.41 1.30 3ijdA1 PHE 117 H 0.21 0.28 0.23 -0.55 8.34 8.51 3ijdA1 PHE 117 HA 0.05 0.32 1.02 -0.75 4.62 5.26 3ijdA1 PHE 117 HB2 0.03 0.15 0.10 -0.04 3.15 3.39 3ijdA1 PHE 117 HB3 0.06 -0.01 -0.05 -0.04 3.06 3.02 3ijdA1 PHE 117 HD2 -0.02 0.07 -0.09 -0.04 7.28 7.19 3ijdA1 PHE 117 HE2 -0.05 0.01 -0.11 -0.04 7.38 7.20 3ijdA1 PHE 117 HZ -0.03 -0.12 -0.01 -0.04 7.32 7.12 3ijdA1 SER 118 H 0.15 0.79 0.26 -0.55 8.46 9.11 3ijdA1 SER 118 HA 0.12 0.06 0.65 -0.75 4.49 4.56 3ijdA1 SER 118 HB2 0.12 0.07 -0.24 -0.04 3.95 3.85 3ijdA1 SER 118 HB3 0.09 -0.00 -0.20 -0.04 3.93 3.78 3ijdA1 VAL 119 H -0.06 0.45 0.02 -0.55 8.24 8.10 3ijdA1 VAL 119 HA -0.22 0.34 0.85 -0.75 4.13 4.34 3ijdA1 VAL 119 HB -1.34 -0.08 -0.07 -0.04 2.12 0.59 3ijdA1 VAL 119 HG13 -0.39 0.00 -0.43 -0.04 0.97 0.12 3ijdA1 VAL 119 HG23 -0.19 -0.02 -0.33 -0.04 0.95 0.37 3ijdA1 PHE 120 H 0.04 0.40 0.15 -0.55 8.34 8.37 3ijdA1 PHE 120 HA -0.01 0.14 0.81 -0.75 4.62 4.81 3ijdA1 PHE 120 HB2 -0.09 0.04 0.12 -0.04 3.15 3.17 3ijdA1 PHE 120 HB3 -0.22 -0.08 -0.06 -0.04 3.06 2.66 3ijdA1 PHE 120 HD2 -0.11 -0.09 -0.37 -0.04 7.28 6.67 3ijdA1 PHE 120 HE2 0.13 0.12 -0.17 -0.04 7.38 7.42 3ijdA1 PHE 120 HZ 0.04 0.07 -0.10 -0.04 7.32 7.29 3ijdA1 VAL 121 H 0.08 0.72 0.38 -0.55 8.24 8.87 3ijdA1 VAL 121 HA 0.05 0.11 0.85 -0.75 4.13 4.38 3ijdA1 VAL 121 HB 0.10 -0.08 0.05 -0.04 2.12 2.15 3ijdA1 VAL 121 HG13 0.07 0.06 -0.05 -0.04 0.97 1.00 3ijdA1 VAL 121 HG23 0.19 0.03 -0.24 -0.04 0.95 0.89 3ijdA1 GLY 122 H 0.01 0.14 0.11 -0.55 8.43 8.14 3ijdA1 GLY 122 HA2 -0.07 0.03 0.54 -0.51 4.01 4.01 3ijdA1 GLY 122 HA3 -0.03 0.03 0.34 -0.51 4.01 3.84 3ijdA1 ALA 123 H -0.04 0.08 0.12 -0.55 8.40 8.02 3ijdA1 ALA 123 HA -0.05 0.06 0.46 -0.75 4.34 4.05 3ijdA1 ALA 123 HB3 -0.04 0.02 0.04 -0.04 1.41 1.39 3ijdA1 ALA 124 H -0.08 0.13 0.18 -0.55 8.40 8.09 3ijdA1 ALA 124 HA -0.07 0.09 0.44 -0.75 4.34 4.04 3ijdA1 ALA 124 HB3 -0.15 0.02 0.10 -0.04 1.41 1.34 3ijdA1 SER 125 H -0.06 0.03 -0.24 -0.55 8.46 7.65 3ijdA1 SER 125 HA -0.04 0.22 0.48 -0.75 4.49 4.40 3ijdA1 SER 125 HB2 -0.03 0.02 0.06 -0.04 3.95 3.96 3ijdA1 SER 125 HB3 -0.03 0.05 0.03 -0.04 3.93 3.94 3ijdA1 VAL 130 HA -0.04 0.02 0.28 -0.75 4.13 3.64 3ijdA1 VAL 130 HB -0.06 -0.04 -0.07 -0.04 2.12 1.91 3ijdA1 VAL 130 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.72 3ijdA1 VAL 130 HG23 -0.04 -0.01 0.02 -0.04 0.95 0.88 3ijdA1 LEU 131 H -0.05 0.65 0.21 -0.55 8.37 8.64 3ijdA1 LEU 131 HA -0.02 0.08 0.54 -0.75 4.35 4.20 3ijdA1 LEU 131 HB2 -0.03 0.15 -0.34 -0.04 1.64 1.38 3ijdA1 LEU 131 HB3 -0.01 -0.13 0.02 -0.04 1.64 1.47 3ijdA1 LEU 131 HG -0.03 0.05 0.01 -0.04 1.64 1.63 3ijdA1 LEU 131 HD13 -0.02 -0.00 -0.14 -0.04 0.93 0.73 3ijdA1 LEU 131 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 3ijdA1 LEU 132 H -0.07 0.09 -0.35 -0.55 8.37 7.50 3ijdA1 LEU 132 HA -0.08 0.02 0.53 -0.75 4.35 4.07 3ijdA1 LEU 132 HB2 -0.08 0.17 -0.13 -0.04 1.64 1.56 3ijdA1 LEU 132 HB3 -0.13 0.15 -0.19 -0.04 1.64 1.42 3ijdA1 LEU 132 HG -0.33 -0.01 -0.43 -0.04 1.64 0.83 3ijdA1 LEU 132 HD13 -0.14 -0.06 -0.04 -0.04 0.93 0.64 3ijdA1 LEU 132 HD23 -0.60 -0.00 -0.17 -0.04 0.89 0.08 3ijdA1 LYS 133 H -0.09 0.14 0.09 -0.55 8.42 8.01 3ijdA1 LYS 133 HA -0.09 0.14 0.54 -0.75 4.32 4.16 3ijdA1 LYS 133 HB2 -0.05 -0.03 0.07 -0.04 1.87 1.82 3ijdA1 LYS 133 HB3 -0.05 -0.07 0.10 -0.04 1.79 1.73 3ijdA1 LYS 133 HG2 -0.04 0.06 0.00 -0.04 1.46 1.44 3ijdA1 LYS 133 HG3 -0.05 0.03 -0.06 -0.04 1.46 1.35 3ijdA1 LYS 133 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 3ijdA1 LYS 133 HD3 -0.02 -0.00 0.02 -0.04 1.68 1.63 3ijdA1 LYS 133 HE2 -0.02 0.05 -0.00 -0.04 2.99 2.97 3ijdA1 LYS 133 HE3 -0.02 0.04 -0.01 -0.04 2.99 2.96 3ijdA1 LEU 134 H -0.08 0.16 0.17 -0.55 8.37 8.07 3ijdA1 LEU 134 HA -0.26 0.13 0.23 -0.75 4.35 3.69 3ijdA1 LEU 134 HB2 -0.11 -0.07 0.11 -0.04 1.64 1.54 3ijdA1 LEU 134 HB3 -0.05 0.00 0.12 -0.04 1.64 1.67 3ijdA1 LEU 134 HG -0.35 0.08 -0.23 -0.04 1.64 1.10 3ijdA1 LEU 134 HD13 -0.39 0.02 -0.19 -0.04 0.93 0.33 3ijdA1 LEU 134 HD23 0.04 -0.00 -0.02 -0.04 0.89 0.87 3ijdA1 SER 135 H -0.01 0.07 -0.00 -0.55 8.46 7.97 3ijdA1 SER 135 HA 0.21 0.17 0.47 -0.75 4.49 4.59 3ijdA1 SER 135 HB2 0.06 0.10 -0.00 -0.04 3.95 4.07 3ijdA1 SER 135 HB3 0.06 0.04 0.10 -0.04 3.93 4.09 3ijdA1 ASP 136 H -0.03 0.01 -0.37 -0.55 8.40 7.46 3ijdA1 ASP 136 HA 0.01 0.09 0.42 -0.75 4.63 4.40 3ijdA1 ASP 136 HB2 -0.09 0.09 0.08 -0.04 2.71 2.76 3ijdA1 ASP 136 HB3 -0.04 0.04 0.00 -0.04 2.70 2.66 3ijdA1 ALA 137 H -0.20 0.41 -0.11 -0.55 8.40 7.96 3ijdA1 ALA 137 HA -0.28 0.01 0.36 -0.75 4.34 3.68 3ijdA1 ALA 137 HB3 -0.70 0.02 -0.01 -0.04 1.41 0.68 3ijdA1 TYR 138 H 0.04 0.40 -0.29 -0.55 8.29 7.90 3ijdA1 TYR 138 HA 0.21 0.07 0.48 -0.75 4.56 4.56 3ijdA1 TYR 138 HB2 0.05 0.05 0.19 -0.04 3.06 3.32 3ijdA1 TYR 138 HB3 0.04 0.15 0.07 -0.04 2.98 3.20 3ijdA1 TYR 138 HD2 -0.01 -0.02 -0.03 -0.04 7.15 7.05 3ijdA1 TYR 138 HE2 -0.07 -0.05 -0.07 -0.04 6.85 6.62 3ijdA1 LYS 139 H 0.15 0.32 -0.11 -0.55 8.42 8.23 3ijdA1 LYS 139 HA 0.10 0.12 0.59 -0.75 4.32 4.38 3ijdA1 LYS 139 HB2 0.08 0.04 0.14 -0.04 1.87 2.09 3ijdA1 LYS 139 HB3 0.06 -0.02 0.04 -0.04 1.79 1.83 3ijdA1 LYS 139 HG2 0.05 0.06 0.05 -0.04 1.46 1.58 3ijdA1 LYS 139 HG3 0.04 -0.04 0.01 -0.04 1.46 1.43 3ijdA1 LYS 139 HD2 0.04 -0.04 -0.04 -0.04 1.69 1.61 3ijdA1 LYS 139 HD3 0.05 -0.02 -0.07 -0.04 1.68 1.60 3ijdA1 LYS 139 HE2 0.03 0.01 -0.05 -0.04 2.99 2.94 3ijdA1 LYS 139 HE3 0.04 0.05 -0.00 -0.04 2.99 3.03 3ijdA1 ILE 140 H 0.11 0.69 0.01 -0.55 8.25 8.51 3ijdA1 ILE 140 HA 0.10 -0.03 0.41 -0.75 4.18 3.90 3ijdA1 ILE 140 HB 0.21 0.07 0.10 -0.04 1.89 2.23 3ijdA1 ILE 140 HG12 0.08 -0.03 0.02 -0.04 1.49 1.52 3ijdA1 ILE 140 HG13 0.05 0.09 0.03 -0.04 1.21 1.34 3ijdA1 ILE 140 HG23 0.23 -0.01 -0.19 -0.04 0.93 0.92 3ijdA1 ILE 140 HD13 0.04 -0.02 -0.05 -0.04 0.88 0.80 3ijdA1 ARG 141 H 0.32 0.51 -0.29 -0.55 8.46 8.45 3ijdA1 ARG 141 HA 0.17 -0.02 0.33 -0.75 4.34 4.06 3ijdA1 ARG 141 HB2 0.49 -0.07 0.05 -0.04 1.90 2.34 3ijdA1 ARG 141 HB3 0.24 0.17 0.11 -0.04 1.80 2.28 3ijdA1 ARG 141 HG2 0.04 0.03 -0.43 -0.04 1.67 1.26 3ijdA1 ARG 141 HG3 0.07 -0.03 -0.01 -0.04 1.67 1.66 3ijdA1 ARG 141 HD2 -0.28 -0.13 -0.08 -0.04 3.22 2.69 3ijdA1 ARG 141 HD3 -0.10 0.02 -0.04 -0.04 3.22 3.06 3ijdA1 GLN 142 H 0.12 0.43 -0.11 -0.55 8.47 8.36 3ijdA1 GLN 142 HA 0.03 0.05 0.40 -0.75 4.36 4.08 3ijdA1 GLN 142 HB2 0.06 0.01 0.23 -0.04 2.15 2.41 3ijdA1 GLN 142 HB3 0.03 -0.08 -0.02 -0.04 2.02 1.92 3ijdA1 GLN 142 HG2 0.00 -0.04 0.05 -0.04 2.40 2.37 3ijdA1 GLN 142 HG3 0.01 0.08 0.05 -0.04 2.39 2.50 3ijdA1 GLN 142 HE21 -0.02 -0.05 -0.02 -0.04 6.97 6.83 3ijdA1 GLN 142 HE22 -0.03 0.05 -0.18 -0.04 7.69 7.49 3ijdA1 ASP 143 H 0.06 0.54 -0.19 -0.55 8.40 8.27 3ijdA1 ASP 143 HA 0.03 -0.04 0.46 -0.75 4.63 4.33 3ijdA1 ASP 143 HB2 0.06 0.19 0.21 -0.04 2.71 3.13 3ijdA1 ASP 143 HB3 0.04 -0.05 -0.06 -0.04 2.70 2.59 3ijdA1 VAL 144 H 0.05 0.37 -0.09 -0.55 8.24 8.03 3ijdA1 VAL 144 HA 0.01 0.06 0.47 -0.75 4.13 3.92 3ijdA1 VAL 144 HB 0.03 0.07 -0.00 -0.04 2.12 2.18 3ijdA1 VAL 144 HG13 -0.01 0.03 -0.17 -0.04 0.97 0.79 3ijdA1 VAL 144 HG23 0.03 -0.04 -0.04 -0.04 0.95 0.86 3ijdA1 ASN 145 H 0.03 0.61 0.02 -0.55 8.53 8.64 3ijdA1 ASN 145 HA -0.01 0.06 0.63 -0.75 4.76 4.70 3ijdA1 ASN 145 HB2 -0.01 0.19 -0.18 -0.04 2.88 2.84 3ijdA1 ASN 145 HB3 -0.00 -0.02 0.16 -0.04 2.79 2.89 3ijdA1 ASN 145 HD21 -0.05 -0.10 -0.07 -0.04 7.03 6.77 3ijdA1 ASN 145 HD22 -0.03 0.33 -0.11 -0.04 7.74 7.89 3ijdA1 PRO 146 HA -0.02 0.12 0.51 -0.51 4.44 4.53 3ijdA1 PRO 146 HB2 -0.02 -0.06 -0.01 -0.04 2.28 2.15 3ijdA1 PRO 146 HB3 -0.01 0.00 0.12 -0.04 2.02 2.08 3ijdA1 PRO 146 HG2 -0.00 -0.05 0.05 -0.04 2.03 1.98 3ijdA1 PRO 146 HG3 0.00 0.26 0.13 -0.04 2.03 2.38 3ijdA1 PRO 146 HD2 -0.01 0.05 -0.00 -0.04 3.68 3.67 3ijdA1 PRO 146 HD3 0.01 0.20 -0.29 -0.04 3.65 3.52 3ijdA1 ASP 147 H -0.03 0.01 -0.51 -0.55 8.40 7.31 3ijdA1 ASP 147 HA -0.05 0.19 0.63 -0.75 4.63 4.65 3ijdA1 ASP 147 HB2 -0.05 -0.01 0.00 -0.04 2.71 2.62 3ijdA1 ASP 147 HB3 -0.07 -0.04 0.07 -0.04 2.70 2.62 3ijdA1 LEU 148 H -0.06 0.38 -0.15 -0.55 8.37 7.99 3ijdA1 LEU 148 HA -0.12 0.01 0.53 -0.75 4.35 4.02 3ijdA1 LEU 148 HB2 -0.04 0.02 0.08 -0.04 1.64 1.67 3ijdA1 LEU 148 HB3 -0.05 0.14 0.11 -0.04 1.64 1.80 3ijdA1 LEU 148 HG -0.10 -0.06 -0.29 -0.04 1.64 1.14 3ijdA1 LEU 148 HD13 -0.04 -0.01 -0.36 -0.04 0.93 0.48 3ijdA1 LEU 148 HD23 0.07 -0.00 -0.11 -0.04 0.89 0.81 3ijdA1 LEU 149 H -0.23 0.64 0.40 -0.55 8.37 8.64 3ijdA1 LEU 149 HA -0.04 0.13 0.72 -0.75 4.35 4.40 3ijdA1 LEU 149 HB2 -0.41 -0.03 0.31 -0.04 1.64 1.47 3ijdA1 LEU 149 HB3 0.17 -0.05 0.06 -0.04 1.64 1.77 3ijdA1 LEU 149 HG -0.14 0.17 0.01 -0.04 1.64 1.63 3ijdA1 LEU 149 HD13 -0.60 -0.03 0.08 -0.04 0.93 0.34 3ijdA1 LEU 149 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 3ijdA1 LEU 150 H -0.11 0.34 0.18 -0.55 8.37 8.24 3ijdA1 LEU 150 HA -0.26 0.19 0.58 -0.75 4.35 4.11 3ijdA1 LEU 150 HB2 -0.30 0.06 -0.07 -0.04 1.64 1.29 3ijdA1 LEU 150 HB3 -0.25 0.17 -0.00 -0.04 1.64 1.51 3ijdA1 LEU 150 HG -0.35 -0.08 -0.33 -0.04 1.64 0.83 3ijdA1 LEU 150 HD13 -0.83 -0.01 -0.01 -0.04 0.93 0.03 3ijdA1 LEU 150 HD23 -0.20 -0.02 -0.16 -0.04 0.89 0.47 3ijdA1 GLY 151 H -0.44 0.66 0.49 -0.55 8.43 8.58 3ijdA1 GLY 151 HA2 -1.21 0.15 0.86 -0.51 4.01 3.30 3ijdA1 GLY 151 HA3 -1.26 -0.05 0.25 -0.51 4.01 2.45 3ijdA1 GLY 152 H -0.77 0.55 0.34 -0.55 8.43 8.01 3ijdA1 GLY 152 HA2 -0.02 0.17 0.83 -0.51 4.01 4.48 3ijdA1 GLY 152 HA3 0.12 0.05 0.32 -0.51 4.01 3.99 3ijdA1 VAL 153 H 0.10 0.17 0.15 -0.55 8.24 8.11 3ijdA1 VAL 153 HA 0.11 0.37 0.79 -0.75 4.13 4.66 3ijdA1 VAL 153 HB 0.07 -0.06 0.12 -0.04 2.12 2.21 3ijdA1 VAL 153 HG13 0.05 -0.01 -0.14 -0.04 0.97 0.83 3ijdA1 VAL 153 HG23 0.16 0.02 -0.09 -0.04 0.95 1.00 3ijdA1 ALA 154 H 0.02 0.42 0.09 -0.55 8.40 8.38 3ijdA1 ALA 154 HA -0.14 0.15 0.69 -0.75 4.34 4.29 3ijdA1 ALA 154 HB3 -0.33 0.01 -0.12 -0.04 1.41 0.93 3ijdA1 ILE 155 H -0.23 0.20 -0.06 -0.55 8.25 7.61 3ijdA1 ILE 155 HA -0.11 0.23 0.92 -0.75 4.18 4.47 3ijdA1 ILE 155 HB -0.06 -0.03 0.14 -0.04 1.89 1.91 3ijdA1 ILE 155 HG12 -0.04 0.08 -0.15 -0.04 1.49 1.34 3ijdA1 ILE 155 HG13 -0.05 -0.06 -0.60 -0.04 1.21 0.46 3ijdA1 ILE 155 HG23 -0.04 -0.04 0.02 -0.04 0.93 0.83 3ijdA1 ILE 155 HD13 -0.03 0.03 -0.06 -0.04 0.88 0.78 3ijdA1 PRO 156 HA -0.25 0.06 0.38 -0.51 4.44 4.13 3ijdA1 PRO 156 HB2 0.01 -0.03 -0.09 -0.04 2.28 2.12 3ijdA1 PRO 156 HB3 0.00 0.13 -0.14 -0.04 2.02 1.96 3ijdA1 PRO 156 HG2 0.10 0.10 0.02 -0.04 2.03 2.21 3ijdA1 PRO 156 HG3 -0.23 0.10 -0.03 -0.04 2.03 1.83 3ijdA1 PRO 156 HD2 -0.06 0.17 0.16 -0.04 3.68 3.91 3ijdA1 PRO 156 HD3 -0.25 0.23 -0.30 -0.04 3.65 3.28 3ijdA1 GLU 157 H -0.02 0.20 -0.17 -0.55 8.60 8.07 3ijdA1 GLU 157 HA 0.03 0.02 0.40 -0.75 4.29 3.99 3ijdA1 GLU 157 HB2 0.00 0.04 0.09 -0.04 2.09 2.18 3ijdA1 GLU 157 HB3 0.01 0.09 -0.04 -0.04 1.99 2.00 3ijdA1 GLU 157 HG2 0.03 -0.07 0.05 -0.04 2.34 2.31 3ijdA1 GLU 157 HG3 0.02 0.08 0.03 -0.04 2.34 2.43 3ijdA1 ARG 158 H -0.01 0.28 -0.37 -0.55 8.46 7.81 3ijdA1 ARG 158 HA 0.01 0.09 0.41 -0.75 4.34 4.10 3ijdA1 ARG 158 HB2 -0.01 -0.00 0.10 -0.04 1.90 1.95 3ijdA1 ARG 158 HB3 -0.00 0.15 0.10 -0.04 1.80 2.00 3ijdA1 ARG 158 HG2 0.01 -0.06 -0.05 -0.04 1.67 1.53 3ijdA1 ARG 158 HG3 -0.00 0.00 0.09 -0.04 1.67 1.72 3ijdA1 ARG 158 HD2 -0.01 0.03 -0.00 -0.04 3.22 3.20 3ijdA1 ARG 158 HD3 -0.02 0.04 0.02 -0.04 3.22 3.22 3ijdA1 HIS 159 H 0.12 0.42 -0.26 -0.55 8.41 8.15 3ijdA1 HIS 159 HA 0.06 -0.19 0.56 -0.75 4.63 4.31 3ijdA1 HIS 159 HB2 0.09 -0.04 0.16 -0.04 3.26 3.43 3ijdA1 HIS 159 HB3 0.07 0.28 0.11 -0.04 3.20 3.62 3ijdA1 HIS 159 HD2 0.08 0.05 -0.20 -0.04 6.97 6.85 3ijdA1 HIS 159 HE1 -0.05 0.12 -0.15 -0.04 7.75 7.63 3ijdA1 MET 160 H 0.07 0.43 -0.32 -0.55 8.47 8.11 3ijdA1 MET 160 HA 0.01 0.07 0.48 -0.75 4.52 4.33 3ijdA1 MET 160 HB2 0.03 0.28 0.19 -0.04 2.15 2.61 3ijdA1 MET 160 HB3 0.02 0.01 0.01 -0.04 2.03 2.03 3ijdA1 MET 160 HG2 0.05 -0.06 0.06 -0.04 2.63 2.63 3ijdA1 MET 160 HG3 0.04 -0.00 0.03 -0.04 2.56 2.59 3ijdA1 MET 160 HE3 0.05 -0.00 -0.13 -0.04 2.10 1.97 3ijdA1 LYS 161 H -0.00 0.24 -0.34 -0.55 8.42 7.77 3ijdA1 LYS 161 HA -0.01 0.12 0.38 -0.75 4.32 4.06 3ijdA1 ASN 162 H -0.05 -0.04 -0.02 -0.55 8.53 7.87 3ijdA1 ASN 162 HA -0.03 0.23 0.54 -0.75 4.76 4.75 3ijdA1 ASN 162 HB2 -0.01 -0.07 -0.06 -0.04 2.88 2.70 3ijdA1 ASN 162 HB3 -0.01 -0.00 0.06 -0.04 2.79 2.80 3ijdA1 ASN 162 HD21 -0.01 -0.00 -0.05 -0.04 7.03 6.93 3ijdA1 ASN 162 HD22 -0.01 -0.11 -0.25 -0.04 7.74 7.33 3ijdA1 THR 163 H -0.20 0.27 0.06 -0.55 8.28 7.86 3ijdA1 THR 163 HA -0.97 0.08 0.43 -0.75 4.39 3.19 3ijdA1 THR 163 HB -0.06 0.17 0.06 -0.04 4.32 4.44 3ijdA1 THR 163 HG23 -0.10 -0.01 0.12 -0.04 1.22 1.18 3ijdA1 ASP 164 H -0.01 -0.02 -0.06 -0.55 8.40 7.75 3ijdA1 ASP 164 HA 0.23 0.21 0.84 -0.75 4.63 5.16 3ijdA1 ASP 164 HB2 -0.02 -0.02 0.12 -0.04 2.71 2.75 3ijdA1 ASP 164 HB3 0.03 0.24 -0.21 -0.04 2.70 2.72 3ijdA1 GLU 165 H 0.64 0.10 0.09 -0.55 8.60 8.88 3ijdA1 GLU 165 HA 0.12 0.16 0.56 -0.75 4.29 4.37 3ijdA1 GLU 165 HB2 0.20 -0.00 0.01 -0.04 2.09 2.26 3ijdA1 GLU 165 HB3 0.41 0.02 0.04 -0.04 1.99 2.42 3ijdA1 GLU 165 HG2 -0.31 -0.02 -0.26 -0.04 2.34 1.72 3ijdA1 GLU 165 HG3 -0.05 0.06 -0.18 -0.04 2.34 2.13 3ijdA1 HIS 166 H 0.64 0.11 -0.14 -0.55 8.41 8.48 3ijdA1 HIS 166 HA -0.02 0.13 0.52 -0.75 4.63 4.50 3ijdA1 HIS 166 HB2 0.02 0.14 -0.13 -0.04 3.26 3.26 3ijdA1 HIS 166 HB3 -0.09 0.03 -0.05 -0.04 3.20 3.05 3ijdA1 HIS 166 HD2 -0.03 0.19 -0.14 -0.04 6.97 6.95 3ijdA1 HIS 166 HE1 0.06 0.36 0.22 -0.04 7.75 8.34 3ijdA1 LEU 167 H -0.42 0.05 -0.43 -0.55 8.37 7.03 3ijdA1 LEU 167 HA -0.46 0.12 0.30 -0.75 4.35 3.55 3ijdA1 LEU 167 HB2 -0.22 0.14 0.11 -0.04 1.64 1.63 3ijdA1 LEU 167 HB3 -0.24 0.02 0.03 -0.04 1.64 1.41 3ijdA1 LEU 167 HG -1.21 -0.09 0.04 -0.04 1.64 0.34 3ijdA1 LEU 167 HD13 -0.12 0.01 0.05 -0.04 0.93 0.82 3ijdA1 LEU 167 HD23 -0.68 0.02 -0.02 -0.04 0.89 0.16 3ijdA1 ARG 168 H -0.05 0.22 -0.28 -0.55 8.46 7.80 3ijdA1 ARG 168 HA -0.04 0.06 0.43 -0.75 4.34 4.04 3ijdA1 ARG 168 HB2 -0.00 0.03 0.14 -0.04 1.90 2.03 3ijdA1 ARG 168 HB3 -0.02 0.07 0.13 -0.04 1.80 1.94 3ijdA1 ARG 168 HG2 0.01 0.02 -0.02 -0.04 1.67 1.63 3ijdA1 ARG 168 HG3 0.00 -0.00 0.04 -0.04 1.67 1.67 3ijdA1 ARG 168 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.13 3ijdA1 ARG 168 HD3 0.01 0.00 -0.02 -0.04 3.22 3.18 3ijdA1 ILE 169 H -0.10 0.41 -0.24 -0.55 8.25 7.78 3ijdA1 ILE 169 HA -0.21 0.07 0.48 -0.75 4.18 3.77 3ijdA1 ILE 169 HB -1.62 0.02 -0.02 -0.04 1.89 0.23 3ijdA1 ILE 169 HG12 -0.13 -0.05 0.12 -0.04 1.49 1.38 3ijdA1 ILE 169 HG13 -0.26 0.18 -0.04 -0.04 1.21 1.05 3ijdA1 ILE 169 HG23 -0.36 0.02 -0.06 -0.04 0.93 0.49 3ijdA1 ILE 169 HD13 -1.00 -0.01 -0.11 -0.04 0.88 -0.27 3ijdA1 ILE 170 H -0.10 0.39 -0.23 -0.55 8.25 7.77 3ijdA1 ILE 170 HA 0.07 0.10 0.50 -0.75 4.18 4.09 3ijdA1 ILE 170 HB -0.11 0.01 0.13 -0.04 1.89 1.88 3ijdA1 ILE 170 HG12 0.06 0.05 0.02 -0.04 1.49 1.58 3ijdA1 ILE 170 HG13 -0.16 -0.07 -0.08 -0.04 1.21 0.86 3ijdA1 ILE 170 HG23 0.10 0.01 -0.10 -0.04 0.93 0.89 3ijdA1 ILE 170 HD13 0.25 0.02 -0.03 -0.04 0.88 1.08 3ijdA1 ASP 171 H -0.05 0.54 -0.09 -0.55 8.40 8.25 3ijdA1 ASP 171 HA -0.02 0.03 0.47 -0.75 4.63 4.36 3ijdA1 ASP 171 HB2 -0.03 0.02 0.12 -0.04 2.71 2.78 3ijdA1 ASP 171 HB3 -0.02 0.12 0.11 -0.04 2.70 2.87 3ijdA1 LYS 172 H 0.00 0.28 -0.41 -0.55 8.42 7.75 3ijdA1 LYS 172 HA -0.19 0.03 0.56 -0.75 4.32 3.97 3ijdA1 LYS 172 HB2 0.24 0.09 0.13 -0.04 1.87 2.29 3ijdA1 LYS 172 HB3 0.15 -0.04 -0.05 -0.04 1.79 1.81 3ijdA1 LYS 172 HG2 0.10 -0.05 -0.00 -0.04 1.46 1.47 3ijdA1 LYS 172 HG3 0.07 0.15 0.02 -0.04 1.46 1.66 3ijdA1 LYS 172 HD2 0.25 0.01 -0.05 -0.04 1.69 1.86 3ijdA1 LYS 172 HD3 0.27 -0.06 0.03 -0.04 1.68 1.88 3ijdA1 LYS 172 HE2 0.10 -0.01 -0.04 -0.04 2.99 3.00 3ijdA1 LYS 172 HE3 0.12 0.14 0.05 -0.04 2.99 3.26 3ijdA1 ILE 173 H 0.15 0.59 -0.03 -0.55 8.25 8.42 3ijdA1 ILE 173 HA 0.03 0.24 0.54 -0.75 4.18 4.23 3ijdA1 ILE 173 HB 0.11 0.04 0.23 -0.04 1.89 2.24 3ijdA1 ILE 173 HG12 0.25 0.12 -0.03 -0.04 1.49 1.79 3ijdA1 ILE 173 HG13 0.47 0.03 0.02 -0.04 1.21 1.69 3ijdA1 ILE 173 HG23 0.07 0.03 -0.09 -0.04 0.93 0.90 3ijdA1 ILE 173 HD13 0.28 -0.04 -0.05 -0.04 0.88 1.03 3ijdA1 ASN 174 H 0.00 0.60 -0.09 -0.55 8.53 8.50 3ijdA1 ASN 174 HA -0.01 0.03 0.30 -0.75 4.76 4.32 3ijdA1 ASN 174 HB2 -0.02 0.08 0.09 -0.04 2.88 2.99 3ijdA1 ASN 174 HB3 -0.01 -0.07 0.04 -0.04 2.79 2.70 3ijdA1 ASN 174 HD21 0.03 -0.05 -0.09 -0.04 7.03 6.88 3ijdA1 ASN 174 HD22 0.01 -0.07 -0.04 -0.04 7.74 7.60 3ijdA1 LYS 175 H -0.14 0.19 -0.72 -0.55 8.42 7.19 3ijdA1 LYS 175 HA -0.12 0.09 0.66 -0.75 4.32 4.21 3ijdA1 LYS 175 HB2 -0.50 0.03 0.17 -0.04 1.87 1.53 3ijdA1 LYS 175 HB3 -0.50 -0.11 0.17 -0.04 1.79 1.31 3ijdA1 LYS 175 HG2 -0.06 -0.04 -0.01 -0.04 1.46 1.31 3ijdA1 LYS 175 HG3 -0.09 0.16 -0.01 -0.04 1.46 1.48 3ijdA1 LYS 175 HD2 -0.05 0.00 -0.07 -0.04 1.69 1.54 3ijdA1 LYS 175 HD3 0.04 -0.08 0.01 -0.04 1.68 1.61 3ijdA1 LYS 175 HE2 0.05 -0.01 0.00 -0.04 2.99 3.00 3ijdA1 LYS 175 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 3ijdA1 GLY 176 H -0.13 0.64 -0.30 -0.55 8.43 8.08 3ijdA1 GLY 176 HA2 -0.10 0.01 0.29 -0.51 4.01 3.69 3ijdA1 GLY 176 HA3 -0.15 0.11 0.86 -0.51 4.01 4.33 3ijdA1 CYS 177 H -0.23 0.45 0.04 -0.55 8.50 8.21 3ijdA1 CYS 177 HA -0.34 0.09 0.21 -0.75 4.58 3.79 3ijdA1 CYS 177 HB2 -0.19 -0.04 -0.39 -0.04 2.97 2.31 3ijdA1 CYS 177 HB3 -0.80 -0.04 -0.15 -0.04 2.97 1.94 3ijdA1 LYS 178 H -0.37 0.62 0.39 -0.55 8.42 8.50 3ijdA1 LYS 178 HA -0.05 0.17 0.89 -0.75 4.32 4.58 3ijdA1 LYS 178 HB2 0.05 -0.00 0.12 -0.04 1.87 1.99 3ijdA1 LYS 178 HB3 0.08 0.01 0.15 -0.04 1.79 1.99 3ijdA1 LYS 178 HG2 -0.00 -0.01 0.00 -0.04 1.46 1.41 3ijdA1 LYS 178 HG3 -0.06 0.17 -0.20 -0.04 1.46 1.33 3ijdA1 LYS 178 HD2 -0.02 0.01 0.05 -0.04 1.69 1.69 3ijdA1 LYS 178 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 3ijdA1 LYS 178 HE2 -0.02 0.01 0.03 -0.04 2.99 2.96 3ijdA1 LYS 178 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.94 3ijdA1 TYR 179 H -0.71 0.17 0.25 -0.55 8.29 7.45 3ijdA1 TYR 179 HA -0.12 0.21 0.26 -0.75 4.56 4.16 3ijdA1 TYR 179 HB2 -0.05 -0.04 0.03 -0.04 3.06 2.96 3ijdA1 TYR 179 HB3 -0.04 0.20 0.12 -0.04 2.98 3.22 3ijdA1 TYR 179 HD2 -0.06 0.03 -0.45 -0.04 7.15 6.62 3ijdA1 TYR 179 HE2 -0.01 -0.03 -0.41 -0.04 6.85 6.36 3ijdA1 PHE 180 H 0.18 0.61 0.22 -0.55 8.34 8.80 3ijdA1 PHE 180 HA -0.07 0.22 0.91 -0.75 4.62 4.94 3ijdA1 PHE 180 HB2 -0.05 -0.02 0.01 -0.04 3.15 3.05 3ijdA1 PHE 180 HB3 -0.06 -0.06 -0.15 -0.04 3.06 2.75 3ijdA1 PHE 180 HD2 -0.06 0.04 -0.32 -0.04 7.28 6.90 3ijdA1 PHE 180 HE2 -0.05 0.02 -0.16 -0.04 7.38 7.15 3ijdA1 PHE 180 HZ -0.07 0.10 -0.11 -0.04 7.32 7.19 3ijdA1 ILE 181 H 0.12 0.62 0.22 -0.55 8.25 8.65 3ijdA1 ILE 181 HA 0.09 0.28 0.90 -0.75 4.18 4.69 3ijdA1 ILE 181 HB 0.24 -0.04 -0.01 -0.04 1.89 2.04 3ijdA1 ILE 181 HG12 0.16 0.03 -0.20 -0.04 1.49 1.44 3ijdA1 ILE 181 HG13 0.26 -0.04 -0.42 -0.04 1.21 0.97 3ijdA1 ILE 181 HG23 0.17 0.03 -0.19 -0.04 0.93 0.90 3ijdA1 ILE 181 HD13 0.23 -0.01 -0.24 -0.04 0.88 0.82 3ijdA1 THR 182 H -0.03 0.64 0.24 -0.55 8.28 8.58 3ijdA1 THR 182 HA -0.02 0.12 0.79 -0.75 4.39 4.53 3ijdA1 THR 182 HB -0.03 -0.02 0.15 -0.04 4.32 4.39 3ijdA1 THR 182 HG23 -0.40 0.02 -0.12 -0.04 1.22 0.68 3ijdA1 GLN 183 H 0.01 0.23 0.25 -0.55 8.47 8.41 3ijdA1 GLN 183 HA 0.04 0.11 0.69 -0.75 4.36 4.44 3ijdA1 GLN 183 HB2 -0.00 -0.06 0.07 -0.04 2.15 2.12 3ijdA1 GLN 183 HB3 -0.01 -0.04 0.04 -0.04 2.02 1.97 3ijdA1 GLN 183 HG2 -0.00 0.02 0.04 -0.04 2.40 2.41 3ijdA1 GLN 183 HG3 0.01 -0.01 0.05 -0.04 2.39 2.39 3ijdA1 GLN 183 HE21 -0.13 0.58 0.00 -0.04 6.97 7.38 3ijdA1 GLN 183 HE22 -0.12 -0.10 -0.03 -0.04 7.69 7.41 3ijdA1 ALA 184 H 0.01 0.08 -0.01 -0.55 8.40 7.93 3ijdA1 ALA 184 HA 0.02 0.18 0.20 -0.75 4.34 3.98 3ijdA1 ALA 184 HB3 0.07 -0.00 -0.03 -0.04 1.41 1.41 3ijdA1 VAL 185 H -0.03 0.53 0.30 -0.55 8.24 8.50 3ijdA1 VAL 185 HA 0.04 0.05 0.90 -0.75 4.13 4.36 3ijdA1 VAL 185 HB 0.17 0.08 0.11 -0.04 2.12 2.44 3ijdA1 VAL 185 HG13 -0.04 0.07 0.07 -0.04 0.97 1.03 3ijdA1 VAL 185 HG23 -0.04 -0.06 -0.09 -0.04 0.95 0.72 3ijdA1 TYR 186 H 0.10 0.15 0.14 -0.55 8.29 8.13 3ijdA1 TYR 186 HA 0.01 0.24 0.78 -0.75 4.56 4.83 3ijdA1 TYR 186 HB2 -0.03 0.17 0.07 -0.04 3.06 3.24 3ijdA1 TYR 186 HB3 -0.04 -0.10 0.19 -0.04 2.98 2.98 3ijdA1 TYR 186 HD2 -0.04 -0.00 -0.09 -0.04 7.15 6.98 3ijdA1 TYR 186 HE2 -0.03 0.02 -0.02 -0.04 6.85 6.77 3ijdA1 ASN 187 H 0.04 0.17 0.01 -0.55 8.53 8.21 3ijdA1 ASN 187 HA 0.08 0.16 0.80 -0.75 4.76 5.04 3ijdA1 ASN 187 HB2 0.07 0.14 -0.07 -0.04 2.88 2.99 3ijdA1 ASN 187 HB3 0.05 -0.00 0.09 -0.04 2.79 2.88 3ijdA1 ASN 187 HD21 0.04 0.07 -0.01 -0.04 7.03 7.09 3ijdA1 ASN 187 HD22 0.05 0.10 -0.00 -0.04 7.74 7.85 3ijdA1 VAL 188 H 0.03 0.24 0.13 -0.55 8.24 8.09 3ijdA1 VAL 188 HA -0.08 0.14 0.27 -0.75 4.13 3.71 3ijdA1 VAL 188 HB -0.01 0.04 0.08 -0.04 2.12 2.18 3ijdA1 VAL 188 HG13 -0.00 0.01 0.00 -0.04 0.97 0.94 3ijdA1 VAL 188 HG23 -0.09 0.04 0.02 -0.04 0.95 0.89 3ijdA1 GLU 189 H 0.01 0.06 -0.07 -0.55 8.60 8.05 3ijdA1 GLU 189 HA -0.04 0.16 0.29 -0.75 4.29 3.94 3ijdA1 GLU 189 HB2 0.01 0.05 0.07 -0.04 2.09 2.18 3ijdA1 GLU 189 HB3 0.02 -0.05 0.07 -0.04 1.99 1.99 3ijdA1 GLU 189 HG2 0.02 0.01 -0.23 -0.04 2.34 2.10 3ijdA1 GLU 189 HG3 0.00 0.04 0.01 -0.04 2.34 2.35 3ijdA1 ALA 190 H 0.02 0.05 -0.23 -0.55 8.40 7.70 3ijdA1 ALA 190 HA 0.07 0.11 0.40 -0.75 4.34 4.17 3ijdA1 ALA 190 HB3 0.05 0.05 -0.10 -0.04 1.41 1.37 3ijdA1 ALA 191 H -0.01 0.26 -0.36 -0.55 8.40 7.75 3ijdA1 ALA 191 HA 0.14 0.00 0.39 -0.75 4.34 4.12 3ijdA1 ALA 191 HB3 -0.14 0.03 0.08 -0.04 1.41 1.35 3ijdA1 LYS 192 H -0.14 0.73 0.08 -0.55 8.42 8.53 3ijdA1 LYS 192 HA -0.46 0.06 0.53 -0.75 4.32 3.70 3ijdA1 LYS 192 HB2 -0.23 0.01 0.11 -0.04 1.87 1.71 3ijdA1 LYS 192 HB3 -0.64 0.01 0.00 -0.04 1.79 1.11 3ijdA1 LYS 192 HG2 -0.63 0.03 0.02 -0.04 1.46 0.84 3ijdA1 LYS 192 HG3 -0.26 0.04 0.04 -0.04 1.46 1.23 3ijdA1 LYS 192 HD2 -0.15 -0.07 -0.06 -0.04 1.69 1.37 3ijdA1 LYS 192 HD3 -0.29 0.02 -0.01 -0.04 1.68 1.36 3ijdA1 LYS 192 HE2 -0.04 0.11 -0.04 -0.04 2.99 2.98 3ijdA1 LYS 192 HE3 -0.09 -0.07 -0.09 -0.04 2.99 2.70 3ijdA1 ASP 193 H -0.03 0.66 -0.18 -0.55 8.40 8.30 3ijdA1 ASP 193 HA 0.02 0.05 0.52 -0.75 4.63 4.47 3ijdA1 ASP 193 HB2 0.13 0.03 0.15 -0.04 2.71 2.98 3ijdA1 ASP 193 HB3 0.23 -0.04 -0.04 -0.04 2.70 2.82 3ijdA1 PHE 194 H 0.09 0.53 -0.14 -0.55 8.34 8.27 3ijdA1 PHE 194 HA -0.82 -0.09 0.48 -0.75 4.62 3.44 3ijdA1 PHE 194 HB2 -0.25 -0.08 0.14 -0.04 3.15 2.91 3ijdA1 PHE 194 HB3 -0.06 0.20 0.23 -0.04 3.06 3.38 3ijdA1 PHE 194 HD2 -0.10 -0.05 -0.10 -0.04 7.28 6.98 3ijdA1 PHE 194 HE2 -0.21 0.08 -0.27 -0.04 7.38 6.93 3ijdA1 PHE 194 HZ -0.47 0.08 -0.14 -0.04 7.32 6.75 3ijdA1 LEU 195 H 0.08 0.62 -0.02 -0.55 8.37 8.51 3ijdA1 LEU 195 HA -0.11 0.03 0.40 -0.75 4.35 3.91 3ijdA1 LEU 195 HB2 -0.07 0.01 0.17 -0.04 1.64 1.72 3ijdA1 LEU 195 HB3 0.31 0.04 -0.03 -0.04 1.64 1.93 3ijdA1 LEU 195 HG 0.41 0.03 0.04 -0.04 1.64 2.07 3ijdA1 LEU 195 HD13 0.20 -0.01 -0.07 -0.04 0.93 1.00 3ijdA1 LEU 195 HD23 0.29 0.00 -0.03 -0.04 0.89 1.11 3ijdA1 SER 196 H 0.01 0.65 -0.15 -0.55 8.46 8.43 3ijdA1 SER 196 HA 0.32 0.03 0.46 -0.75 4.49 4.55 3ijdA1 SER 196 HB2 0.17 0.09 0.15 -0.04 3.95 4.31 3ijdA1 SER 196 HB3 0.13 0.11 0.17 -0.04 3.93 4.30 3ijdA1 ASP 197 H -0.01 0.56 -0.04 -0.55 8.40 8.36 3ijdA1 ASP 197 HA 0.07 0.04 0.48 -0.75 4.63 4.46 3ijdA1 ASP 197 HB2 -0.29 -0.01 0.16 -0.04 2.71 2.52 3ijdA1 ASP 197 HB3 -1.02 -0.05 0.07 -0.04 2.70 1.66 3ijdA1 TYR 198 H -0.06 0.54 -0.27 -0.55 8.29 7.95 3ijdA1 TYR 198 HA 0.01 -0.04 0.42 -0.75 4.56 4.20 3ijdA1 TYR 198 HB2 -0.66 -0.11 0.06 -0.04 3.06 2.31 3ijdA1 TYR 198 HB3 -0.30 0.15 0.17 -0.04 2.98 2.96 3ijdA1 TYR 198 HD2 -0.08 -0.04 -0.02 -0.04 7.15 6.97 3ijdA1 TYR 198 HE2 0.02 0.08 -0.04 -0.04 6.85 6.87 3ijdA1 TYR 199 H 0.13 0.79 0.09 -0.55 8.29 8.75 3ijdA1 TYR 199 HA -0.30 0.08 0.51 -0.75 4.56 4.10 3ijdA1 TYR 199 HB2 -0.12 0.02 0.09 -0.04 3.06 3.01 3ijdA1 TYR 199 HB3 -0.18 0.00 0.22 -0.04 2.98 2.97 3ijdA1 TYR 199 HD2 -0.80 0.00 -0.04 -0.04 7.15 6.27 3ijdA1 TYR 199 HE2 -0.44 0.11 0.01 -0.04 6.85 6.49 3ijdA1 TYR 200 H 0.15 0.65 0.03 -0.55 8.29 8.56 3ijdA1 TYR 200 HA -0.19 0.03 0.35 -0.75 4.56 4.00 3ijdA1 TYR 200 HB2 0.09 0.08 0.14 -0.04 3.06 3.33 3ijdA1 TYR 200 HB3 0.05 -0.04 0.02 -0.04 2.98 2.96 3ijdA1 TYR 200 HD2 0.10 0.04 0.03 -0.04 7.15 7.28 3ijdA1 TYR 200 HE2 0.15 -0.02 0.00 -0.04 6.85 6.93 3ijdA1 TYR 201 H 0.23 0.48 -0.26 -0.55 8.29 8.19 3ijdA1 TYR 201 HA 0.06 0.00 0.43 -0.75 4.56 4.30 3ijdA1 TYR 201 HB2 0.26 -0.02 0.12 -0.04 3.06 3.38 3ijdA1 TYR 201 HB3 0.16 0.11 0.12 -0.04 2.98 3.33 3ijdA1 TYR 201 HD2 0.08 0.04 -0.16 -0.04 7.15 7.06 3ijdA1 TYR 201 HE2 0.01 0.00 -0.05 -0.04 6.85 6.78 3ijdA1 SER 202 H -0.06 0.50 -0.17 -0.55 8.46 8.18 3ijdA1 SER 202 HA -0.06 -0.00 0.38 -0.75 4.49 4.05 3ijdA1 SER 202 HB2 -0.37 0.11 0.17 -0.04 3.95 3.82 3ijdA1 SER 202 HB3 -0.22 0.10 -0.11 -0.04 3.93 3.66 3ijdA1 LYS 203 H -0.34 0.64 -0.05 -0.55 8.42 8.12 3ijdA1 LYS 203 HA -0.22 0.07 0.44 -0.75 4.32 3.85 3ijdA1 LYS 203 HB2 -0.67 0.08 0.09 -0.04 1.87 1.33 3ijdA1 LYS 203 HB3 -0.25 0.04 0.10 -0.04 1.79 1.64 3ijdA1 LYS 203 HG2 -0.11 -0.04 -0.11 -0.04 1.46 1.15 3ijdA1 LYS 203 HG3 -0.18 0.01 0.07 -0.04 1.46 1.31 3ijdA1 LYS 203 HD2 -0.09 -0.01 0.00 -0.04 1.69 1.56 3ijdA1 LYS 203 HD3 -0.42 0.03 -0.01 -0.04 1.68 1.23 3ijdA1 LYS 203 HE2 0.04 0.02 -0.03 -0.04 2.99 2.97 3ijdA1 LYS 203 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.92 3ijdA1 ASN 204 H -0.14 0.47 -0.22 -0.55 8.53 8.09 3ijdA1 ASN 204 HA -0.09 0.02 0.43 -0.75 4.76 4.36 3ijdA1 ASN 204 HB2 -0.16 0.07 0.12 -0.04 2.88 2.86 3ijdA1 ASN 204 HB3 -0.10 -0.09 0.07 -0.04 2.79 2.63 3ijdA1 ASN 204 HD21 0.04 -0.09 -0.02 -0.04 7.03 6.91 3ijdA1 ASN 204 HD22 0.01 -0.05 -0.03 -0.04 7.74 7.63 3ijdA1 ASN 205 H -0.25 0.42 -0.32 -0.55 8.53 7.84 3ijdA1 ASN 205 HA -0.16 0.13 0.91 -0.75 4.76 4.88 3ijdA1 ASN 205 HB2 -0.33 0.08 0.10 -0.04 2.88 2.70 3ijdA1 ASN 205 HB3 -0.18 -0.07 0.17 -0.04 2.79 2.67 3ijdA1 ASN 205 HD21 -1.00 -0.15 -0.03 -0.04 7.03 5.81 3ijdA1 ASN 205 HD22 -0.91 0.88 0.17 -0.04 7.74 7.84 3ijdA1 ASN 206 H -0.12 0.30 -0.39 -0.55 8.53 7.77 3ijdA1 ASN 206 HA -0.08 0.04 0.31 -0.75 4.76 4.28 3ijdA1 ASN 206 HB2 -0.06 -0.05 -0.19 -0.04 2.88 2.54 3ijdA1 ASN 206 HB3 -0.05 0.14 -0.05 -0.04 2.79 2.78 3ijdA1 ASN 206 HD21 -0.03 -0.06 0.05 -0.04 7.03 6.95 3ijdA1 ASN 206 HD22 -0.03 0.01 0.06 -0.04 7.74 7.74 3ijdA1 LEU 207 H -0.10 0.70 -0.01 -0.55 8.37 8.41 3ijdA1 LEU 207 HA -0.03 0.10 0.81 -0.75 4.35 4.48 3ijdA1 LEU 207 HB2 -0.06 -0.11 0.04 -0.04 1.64 1.47 3ijdA1 LEU 207 HB3 0.00 0.09 0.06 -0.04 1.64 1.76 3ijdA1 LEU 207 HG -0.06 0.01 -0.18 -0.04 1.64 1.36 3ijdA1 LEU 207 HD13 0.12 -0.04 -0.03 -0.04 0.93 0.93 3ijdA1 LEU 207 HD23 -0.00 0.01 -0.10 -0.04 0.89 0.76 3ijdA1 LYS 208 H -0.01 0.09 0.15 -0.55 8.42 8.10 3ijdA1 LYS 208 HA -0.02 0.11 0.72 -0.75 4.32 4.38 3ijdA1 LYS 208 HB2 0.02 -0.03 0.08 -0.04 1.87 1.90 3ijdA1 LYS 208 HB3 0.02 0.12 0.07 -0.04 1.79 1.96 3ijdA1 LYS 208 HG2 -0.00 0.02 0.06 -0.04 1.46 1.49 3ijdA1 LYS 208 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 3ijdA1 LYS 208 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 3ijdA1 LYS 208 HD3 0.01 0.06 0.03 -0.04 1.68 1.74 3ijdA1 LYS 208 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 3ijdA1 LYS 208 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 3ijdA1 MET 209 H 0.02 0.19 0.16 -0.55 8.47 8.29 3ijdA1 MET 209 HA 0.11 0.10 0.83 -0.75 4.52 4.81 3ijdA1 MET 209 HB2 0.06 0.06 0.11 -0.04 2.15 2.34 3ijdA1 MET 209 HB3 0.19 0.05 0.02 -0.04 2.03 2.25 3ijdA1 MET 209 HG2 -0.40 -0.01 -0.14 -0.04 2.63 2.05 3ijdA1 MET 209 HG3 -0.13 0.03 -0.13 -0.04 2.56 2.29 3ijdA1 MET 209 HE3 0.10 0.01 -0.05 -0.04 2.10 2.12 3ijdA1 VAL 210 H 0.37 0.03 0.06 -0.55 8.24 8.16 3ijdA1 VAL 210 HA 0.14 0.30 0.94 -0.75 4.13 4.76 3ijdA1 VAL 210 HB 0.14 0.34 -0.04 -0.04 2.12 2.52 3ijdA1 VAL 210 HG13 0.13 0.01 -0.10 -0.04 0.97 0.96 3ijdA1 VAL 210 HG23 0.35 -0.04 -0.29 -0.04 0.95 0.93 3ijdA1 PRO 211 HA 0.14 0.22 0.24 -0.51 4.44 4.53 3ijdA1 PRO 211 HB2 0.11 -0.14 -0.04 -0.04 2.28 2.17 3ijdA1 PRO 211 HB3 0.09 0.04 -0.17 -0.04 2.02 1.94 3ijdA1 PRO 211 HG2 0.06 -0.00 0.07 -0.04 2.03 2.12 3ijdA1 PRO 211 HG3 0.08 0.09 -0.04 -0.04 2.03 2.12 3ijdA1 PRO 211 HD2 0.15 0.25 0.36 -0.04 3.68 4.39 3ijdA1 PRO 211 HD3 0.11 0.21 0.30 -0.04 3.65 4.23 3ijdA1 ILE 212 H 0.14 0.68 0.25 -0.55 8.25 8.78 3ijdA1 ILE 212 HA 0.08 0.07 0.78 -0.75 4.18 4.35 3ijdA1 ILE 212 HB 0.10 0.02 0.20 -0.04 1.89 2.17 3ijdA1 ILE 212 HG12 0.16 0.29 -0.00 -0.04 1.49 1.90 3ijdA1 ILE 212 HG13 0.08 -0.09 -0.03 -0.04 1.21 1.13 3ijdA1 ILE 212 HG23 -0.33 -0.05 -0.16 -0.04 0.93 0.34 3ijdA1 ILE 212 HD13 -0.14 -0.02 -0.14 -0.04 0.88 0.54 3ijdA1 ILE 213 H 0.03 0.81 0.14 -0.55 8.25 8.68 3ijdA1 ILE 213 HA 0.09 0.05 0.66 -0.75 4.18 4.22 3ijdA1 ILE 213 HB 0.09 0.12 0.16 -0.04 1.89 2.22 3ijdA1 ILE 213 HG12 0.05 -0.03 -0.25 -0.04 1.49 1.22 3ijdA1 ILE 213 HG13 0.09 -0.01 -0.38 -0.04 1.21 0.87 3ijdA1 ILE 213 HG23 0.06 -0.04 -0.52 -0.04 0.93 0.39 3ijdA1 ILE 213 HD13 0.03 0.01 -0.26 -0.04 0.88 0.62 3ijdA1 PHE 214 H 0.30 0.74 0.20 -0.55 8.34 9.04 3ijdA1 PHE 214 HA 0.10 0.01 0.77 -0.75 4.62 4.75 3ijdA1 PHE 214 HB2 0.30 0.12 0.18 -0.04 3.15 3.70 3ijdA1 PHE 214 HB3 0.14 -0.01 -0.05 -0.04 3.06 3.10 3ijdA1 PHE 214 HD2 0.13 0.08 0.02 -0.04 7.28 7.47 3ijdA1 PHE 214 HE2 0.09 -0.01 -0.05 -0.04 7.38 7.38 3ijdA1 PHE 214 HZ 0.21 0.01 -0.06 -0.04 7.32 7.44 3ijdA1 THR 215 H 0.15 0.20 0.12 -0.55 8.28 8.20 3ijdA1 THR 215 HA 0.06 0.36 0.80 -0.75 4.39 4.85 3ijdA1 THR 215 HB 0.08 -0.02 -0.42 -0.04 4.32 3.92 3ijdA1 THR 215 HG23 0.05 -0.05 -0.26 -0.04 1.22 0.92 3ijdA1 LEU 216 H -0.01 0.70 0.44 -0.55 8.37 8.96 3ijdA1 LEU 216 HA -0.08 0.08 0.85 -0.75 4.35 4.45 3ijdA1 LEU 216 HB2 -0.05 -0.01 0.07 -0.04 1.64 1.61 3ijdA1 LEU 216 HB3 -0.07 -0.05 0.03 -0.04 1.64 1.51 3ijdA1 LEU 216 HG -0.07 0.09 -0.12 -0.04 1.64 1.49 3ijdA1 LEU 216 HD13 -0.11 -0.01 -0.12 -0.04 0.93 0.65 3ijdA1 LEU 216 HD23 0.02 0.03 -0.14 -0.04 0.89 0.77 3ijdA1 THR 217 H -0.07 0.21 0.02 -0.55 8.28 7.90 3ijdA1 THR 217 HA 0.01 0.42 1.00 -0.75 4.39 5.07 3ijdA1 THR 217 HB 0.11 -0.06 0.06 -0.04 4.32 4.39 3ijdA1 THR 217 HG23 0.03 0.07 -0.14 -0.04 1.22 1.14 3ijdA1 PRO 218 HA 0.11 0.04 0.42 -0.51 4.44 4.49 3ijdA1 PRO 218 HB2 0.04 -0.07 -0.03 -0.04 2.28 2.19 3ijdA1 PRO 218 HB3 0.05 0.01 0.04 -0.04 2.02 2.08 3ijdA1 PRO 218 HG2 0.05 0.02 -0.03 -0.04 2.03 2.03 3ijdA1 PRO 218 HG3 0.04 0.06 -0.07 -0.04 2.03 2.03 3ijdA1 PRO 218 HD2 0.02 0.31 0.26 -0.04 3.68 4.24 3ijdA1 PRO 218 HD3 0.02 0.16 -0.06 -0.04 3.65 3.73 3ijdA1 CYS 219 H 0.07 0.19 0.11 -0.55 8.50 8.32 3ijdA1 CYS 219 HA 0.02 0.07 0.74 -0.75 4.58 4.65 3ijdA1 CYS 219 HB2 -0.00 0.18 -0.14 -0.04 2.97 2.97 3ijdA1 CYS 219 HB3 -0.05 0.01 0.10 -0.04 2.97 2.98 3ijdA1 GLY 220 H 0.00 0.11 0.10 -0.55 8.43 8.10 3ijdA1 GLY 220 HA2 -0.00 0.10 0.73 -0.51 4.01 4.33 3ijdA1 GLY 220 HA3 0.01 0.01 0.27 -0.51 4.01 3.79 3ijdA1 SER 221 H -0.01 0.25 0.12 -0.55 8.46 8.28 3ijdA1 SER 221 HA -0.01 0.26 0.60 -0.75 4.49 4.58 3ijdA1 SER 221 HB2 -0.01 -0.01 0.16 -0.04 3.95 4.04 3ijdA1 SER 221 HB3 -0.01 0.22 -0.04 -0.04 3.93 4.06 3ijdA1 THR 222 H -0.01 0.27 0.17 -0.55 8.28 8.16 3ijdA1 THR 222 HA -0.02 0.12 0.42 -0.75 4.39 4.16 3ijdA1 THR 222 HB -0.01 0.08 0.04 -0.04 4.32 4.38 3ijdA1 THR 222 HG23 -0.02 0.03 0.00 -0.04 1.22 1.20 3ijdA1 LYS 223 H -0.01 0.05 -0.08 -0.55 8.42 7.83 3ijdA1 LYS 223 HA -0.00 0.19 0.52 -0.75 4.32 4.27 3ijdA1 LYS 223 HB2 -0.02 0.07 0.10 -0.04 1.87 1.97 3ijdA1 LYS 223 HB3 -0.03 -0.17 0.08 -0.04 1.79 1.63 3ijdA1 LYS 223 HG2 -0.05 -0.02 -0.03 -0.04 1.46 1.32 3ijdA1 LYS 223 HG3 -0.05 0.04 -0.16 -0.04 1.46 1.25 3ijdA1 LYS 223 HD2 -0.03 0.04 0.02 -0.04 1.69 1.67 3ijdA1 LYS 223 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 3ijdA1 LYS 223 HE2 -0.08 0.01 -0.03 -0.04 2.99 2.86 3ijdA1 LYS 223 HE3 -0.05 0.07 -0.01 -0.04 2.99 2.96 3ijdA1 THR 224 H -0.01 0.00 -0.12 -0.55 8.28 7.60 3ijdA1 THR 224 HA 0.03 0.14 0.44 -0.75 4.39 4.23 3ijdA1 THR 224 HB 0.00 0.00 0.12 -0.04 4.32 4.40 3ijdA1 THR 224 HG23 0.03 0.04 -0.05 -0.04 1.22 1.21 3ijdA1 LEU 225 H 0.01 0.23 -0.46 -0.55 8.37 7.60 3ijdA1 LEU 225 HA -0.00 0.03 0.14 -0.75 4.35 3.77 3ijdA1 LEU 225 HB2 -0.04 -0.03 0.04 -0.04 1.64 1.56 3ijdA1 LEU 225 HB3 -0.02 0.09 0.15 -0.04 1.64 1.82 3ijdA1 LEU 225 HG -0.03 0.05 -0.20 -0.04 1.64 1.42 3ijdA1 LEU 225 HD13 -0.10 -0.02 -0.01 -0.04 0.93 0.76 3ijdA1 LEU 225 HD23 -0.07 -0.00 -0.03 -0.04 0.89 0.74 3ijdA1 GLU 226 H 0.03 0.52 -0.01 -0.55 8.60 8.59 3ijdA1 GLU 226 HA 0.04 0.02 0.48 -0.75 4.29 4.08 3ijdA1 GLU 226 HB2 0.03 0.05 0.17 -0.04 2.09 2.31 3ijdA1 GLU 226 HB3 0.03 0.01 0.06 -0.04 1.99 2.05 3ijdA1 GLU 226 HG2 0.01 0.03 0.12 -0.04 2.34 2.45 3ijdA1 GLU 226 HG3 0.00 -0.03 0.04 -0.04 2.34 2.31 3ijdA1 PHE 227 H 0.19 0.38 -0.26 -0.55 8.34 8.10 3ijdA1 PHE 227 HA 0.11 0.06 0.54 -0.75 4.62 4.57 3ijdA1 PHE 227 HB2 -0.01 -0.02 0.10 -0.04 3.15 3.17 3ijdA1 PHE 227 HB3 0.02 0.08 0.13 -0.04 3.06 3.25 3ijdA1 PHE 227 HD2 -0.05 -0.02 -0.05 -0.04 7.28 7.12 3ijdA1 PHE 227 HE2 -0.08 -0.00 -0.07 -0.04 7.38 7.19 3ijdA1 PHE 227 HZ 0.11 0.01 -0.09 -0.04 7.32 7.31 3ijdA1 MET 228 H 0.16 0.59 -0.01 -0.55 8.47 8.67 3ijdA1 MET 228 HA -0.01 -0.02 0.42 -0.75 4.52 4.17 3ijdA1 MET 228 HB2 0.02 0.08 0.14 -0.04 2.15 2.36 3ijdA1 MET 228 HB3 0.00 -0.02 -0.05 -0.04 2.03 1.91 3ijdA1 MET 228 HG2 0.06 -0.03 -0.05 -0.04 2.63 2.57 3ijdA1 MET 228 HG3 0.12 0.08 0.01 -0.04 2.56 2.73 3ijdA1 MET 228 HE3 -0.03 -0.00 -0.18 -0.04 2.10 1.85 3ijdA1 LYS 229 H 0.03 0.57 -0.03 -0.55 8.42 8.44 3ijdA1 LYS 229 HA -0.02 0.18 0.37 -0.75 4.32 4.09 3ijdA1 LYS 229 HB2 0.04 0.04 0.14 -0.04 1.87 2.05 3ijdA1 LYS 229 HB3 0.01 -0.04 0.01 -0.04 1.79 1.73 3ijdA1 LYS 229 HG2 -0.03 -0.02 0.05 -0.04 1.46 1.42 3ijdA1 LYS 229 HG3 -0.01 0.13 0.05 -0.04 1.46 1.59 3ijdA1 LYS 229 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.61 3ijdA1 LYS 229 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 3ijdA1 LYS 229 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 3ijdA1 LYS 229 HE3 -0.04 -0.05 -0.05 -0.04 2.99 2.80 3ijdA1 TRP 230 H 0.17 0.49 -0.18 -0.55 7.97 7.90 3ijdA1 TRP 230 HA -0.10 0.00 0.53 -0.75 4.62 4.29 3ijdA1 TRP 230 HB2 -0.10 -0.01 0.17 -0.04 3.23 3.25 3ijdA1 TRP 230 HB3 -0.28 0.13 0.23 -0.04 3.23 3.26 3ijdA1 TRP 230 HD1 -0.07 -0.03 0.07 -0.04 7.22 7.16 3ijdA1 TRP 230 HE1 -0.05 -0.02 0.04 -0.04 10.20 10.13 3ijdA1 TRP 230 HE3 -0.94 0.08 -0.04 -0.04 7.59 6.65 3ijdA1 TRP 230 HZ2 -0.09 0.09 0.09 -0.04 7.44 7.50 3ijdA1 TRP 230 HZ3 -0.41 -0.03 -0.06 -0.04 7.13 6.59 3ijdA1 TRP 230 HH2 -0.13 -0.00 0.00 -0.04 7.19 7.02 3ijdA1 LEU 231 H -0.15 0.47 -0.18 -0.55 8.37 7.96 3ijdA1 LEU 231 HA -0.62 0.03 0.55 -0.75 4.35 3.55 3ijdA1 LEU 231 HB2 -0.19 0.07 0.13 -0.04 1.64 1.61 3ijdA1 LEU 231 HB3 -0.27 -0.08 0.08 -0.04 1.64 1.32 3ijdA1 LEU 231 HG -0.48 0.23 -0.01 -0.04 1.64 1.33 3ijdA1 LEU 231 HD13 -0.15 -0.04 -0.10 -0.04 0.93 0.60 3ijdA1 LEU 231 HD23 -0.49 -0.01 -0.04 -0.04 0.89 0.31 3ijdA1 GLY 232 H -0.15 0.39 -0.48 -0.55 8.43 7.65 3ijdA1 GLY 232 HA2 -0.10 0.05 0.26 -0.51 4.01 3.70 3ijdA1 GLY 232 HA3 -0.13 0.07 0.70 -0.51 4.01 4.14 3ijdA1 ILE 233 H -0.08 0.59 0.03 -0.55 8.25 8.24 3ijdA1 ILE 233 HA -0.02 0.11 0.86 -0.75 4.18 4.38 3ijdA1 ILE 233 HB -0.02 -0.04 -0.01 -0.04 1.89 1.78 3ijdA1 ILE 233 HG12 -0.01 -0.03 -0.07 -0.04 1.49 1.35 3ijdA1 ILE 233 HG13 -0.07 0.04 -0.39 -0.04 1.21 0.75 3ijdA1 ILE 233 HG23 0.07 -0.01 -0.23 -0.04 0.93 0.73 3ijdA1 ILE 233 HD13 -0.07 -0.00 -0.05 -0.04 0.88 0.72 3ijdA1 SER 234 H -0.01 0.17 0.10 -0.55 8.46 8.17 3ijdA1 SER 234 HA -0.07 0.13 0.76 -0.75 4.49 4.55 3ijdA1 SER 234 HB2 -0.03 -0.05 0.03 -0.04 3.95 3.86 3ijdA1 SER 234 HB3 -0.06 0.09 -0.03 -0.04 3.93 3.89 3ijdA1 ILE 235 H -0.19 0.12 0.07 -0.55 8.25 7.69 3ijdA1 ILE 235 HA -0.52 0.21 0.76 -0.75 4.18 3.88 3ijdA1 ILE 235 HB -0.77 0.02 0.13 -0.04 1.89 1.23 3ijdA1 ILE 235 HG12 -0.25 -0.03 -0.01 -0.04 1.49 1.16 3ijdA1 ILE 235 HG13 -0.35 0.13 -0.17 -0.04 1.21 0.78 3ijdA1 ILE 235 HG23 -0.57 0.01 -0.15 -0.04 0.93 0.18 3ijdA1 ILE 235 HD13 -0.28 -0.02 -0.12 -0.04 0.88 0.43 3ijdA1 PRO 236 HA -0.13 0.11 0.52 -0.51 4.44 4.43 3ijdA1 PRO 236 HB2 -1.25 -0.21 0.06 -0.04 2.28 0.84 3ijdA1 PRO 236 HB3 -0.14 0.07 0.16 -0.04 2.02 2.06 3ijdA1 PRO 236 HG2 -0.28 0.07 0.13 -0.04 2.03 1.90 3ijdA1 PRO 236 HG3 -0.02 0.23 0.16 -0.04 2.03 2.36 3ijdA1 PRO 236 HD2 -0.61 0.03 0.19 -0.04 3.68 3.25 3ijdA1 PRO 236 HD3 -0.42 0.21 0.24 -0.04 3.65 3.64 3ijdA1 ARG 237 H -0.05 0.20 0.18 -0.55 8.46 8.25 3ijdA1 ARG 237 HA -0.08 0.11 0.47 -0.75 4.34 4.09 3ijdA1 ARG 237 HB2 -0.00 0.09 0.14 -0.04 1.90 2.08 3ijdA1 ARG 237 HB3 0.05 -0.02 0.17 -0.04 1.80 1.96 3ijdA1 ARG 237 HG2 0.06 0.01 -0.19 -0.04 1.67 1.50 3ijdA1 ARG 237 HG3 0.01 -0.02 0.04 -0.04 1.67 1.66 3ijdA1 ARG 237 HD2 0.01 0.03 0.02 -0.04 3.22 3.24 3ijdA1 ARG 237 HD3 0.04 0.01 0.01 -0.04 3.22 3.24 3ijdA1 TRP 238 H 0.17 0.11 -0.09 -0.55 7.97 7.61 3ijdA1 TRP 238 HA -0.00 0.11 0.34 -0.75 4.62 4.31 3ijdA1 TRP 238 HB2 0.00 0.07 0.03 -0.04 3.23 3.29 3ijdA1 TRP 238 HB3 0.00 0.03 0.09 -0.04 3.23 3.31 3ijdA1 TRP 238 HD1 0.01 -0.01 0.06 -0.04 7.22 7.23 3ijdA1 TRP 238 HE1 0.03 0.04 0.04 -0.04 10.20 10.27 3ijdA1 TRP 238 HE3 0.00 -0.00 -0.37 -0.04 7.59 7.19 3ijdA1 TRP 238 HZ2 0.05 0.04 0.02 -0.04 7.44 7.50 3ijdA1 TRP 238 HZ3 0.02 0.01 -0.07 -0.04 7.13 7.05 3ijdA1 TRP 238 HH2 0.04 0.03 -0.01 -0.04 7.19 7.21 3ijdA1 LEU 239 H -0.97 0.10 -0.47 -0.55 8.37 6.48 3ijdA1 LEU 239 HA -0.34 0.08 0.31 -0.75 4.35 3.66 3ijdA1 LEU 239 HB2 -1.77 -0.02 0.04 -0.04 1.64 -0.15 3ijdA1 LEU 239 HB3 -0.73 0.10 0.04 -0.04 1.64 1.01 3ijdA1 LEU 239 HG -0.32 -0.02 -0.17 -0.04 1.64 1.09 3ijdA1 LEU 239 HD13 -0.24 0.00 -0.02 -0.04 0.93 0.64 3ijdA1 LEU 239 HD23 -0.37 0.01 -0.03 -0.04 0.89 0.47 3ijdA1 GLU 240 H -0.28 0.49 -0.09 -0.55 8.60 8.17 3ijdA1 GLU 240 HA -0.13 -0.02 0.44 -0.75 4.29 3.83 3ijdA1 GLU 240 HB2 -0.16 0.05 0.05 -0.04 2.09 1.99 3ijdA1 GLU 240 HB3 -0.09 0.06 0.12 -0.04 1.99 2.04 3ijdA1 GLU 240 HG2 -0.05 0.01 -0.13 -0.04 2.34 2.12 3ijdA1 GLU 240 HG3 -0.08 -0.07 0.02 -0.04 2.34 2.17 3ijdA1 ASN 241 H -0.03 0.78 -0.10 -0.55 8.53 8.63 3ijdA1 ASN 241 HA 0.01 -0.02 0.32 -0.75 4.76 4.32 3ijdA1 ASN 241 HB2 0.09 0.16 0.13 -0.04 2.88 3.22 3ijdA1 ASN 241 HB3 0.05 -0.01 -0.04 -0.04 2.79 2.76 3ijdA1 ASN 241 HD21 0.05 -0.03 -0.06 -0.04 7.03 6.95 3ijdA1 ASN 241 HD22 0.08 -0.00 -0.05 -0.04 7.74 7.73 3ijdA1 ASP 242 H 0.05 0.42 -0.27 -0.55 8.40 8.06 3ijdA1 ASP 242 HA 0.05 0.04 0.28 -0.75 4.63 4.25 3ijdA1 ASP 242 HB2 0.07 0.12 0.12 -0.04 2.71 2.98 3ijdA1 ASP 242 HB3 0.06 -0.07 -0.07 -0.04 2.70 2.59 3ijdA1 LEU 243 H -0.03 0.44 -0.30 -0.55 8.37 7.93 3ijdA1 LEU 243 HA -0.01 0.14 0.44 -0.75 4.35 4.17 3ijdA1 LEU 243 HB2 -0.05 -0.04 0.05 -0.04 1.64 1.55 3ijdA1 LEU 243 HB3 -0.05 0.12 0.16 -0.04 1.64 1.83 3ijdA1 LEU 243 HG -0.02 0.03 -0.24 -0.04 1.64 1.36 3ijdA1 LEU 243 HD13 -0.02 -0.04 -0.04 -0.04 0.93 0.79 3ijdA1 LEU 243 HD23 -0.04 -0.05 -0.27 -0.04 0.89 0.49 3ijdA1 MET 244 H -0.02 0.60 0.04 -0.55 8.47 8.55 3ijdA1 MET 244 HA -0.01 -0.01 0.49 -0.75 4.52 4.24 3ijdA1 MET 244 HB2 -0.00 0.09 0.07 -0.04 2.15 2.26 3ijdA1 MET 244 HB3 -0.00 -0.01 0.07 -0.04 2.03 2.04 3ijdA1 MET 244 HG2 -0.02 0.06 -0.05 -0.04 2.63 2.58 3ijdA1 MET 244 HG3 -0.01 -0.01 -0.02 -0.04 2.56 2.47 3ijdA1 MET 244 HE3 -0.02 -0.00 -0.01 -0.04 2.10 2.03 3ijdA1 ASN 245 H 0.01 0.43 -0.45 -0.55 8.53 7.97 3ijdA1 ASN 245 HA 0.01 0.11 0.74 -0.75 4.76 4.87 3ijdA1 ASN 245 HB2 0.02 0.09 0.07 -0.04 2.88 3.02 3ijdA1 ASN 245 HB3 0.02 -0.05 0.17 -0.04 2.79 2.89 3ijdA1 ASN 245 HD21 0.02 -0.07 -0.06 -0.04 7.03 6.88 3ijdA1 ASN 245 HD22 0.02 0.30 -0.03 -0.04 7.74 7.98 3ijdA1 CYS 246 H 0.00 0.33 -0.53 -0.55 8.50 7.75 3ijdA1 CYS 246 HA 0.00 0.05 0.31 -0.75 4.58 4.19 3ijdA1 CYS 246 HB2 0.01 0.12 -0.16 -0.04 2.97 2.89 3ijdA1 CYS 246 HB3 0.00 -0.08 0.16 -0.04 2.97 3.01 3ijdA1 GLU 247 H 0.01 0.57 -0.05 -0.55 8.60 8.59 3ijdA1 GLU 247 HA 0.02 0.15 0.97 -0.75 4.29 4.68 3ijdA1 GLU 247 HB2 0.03 0.08 -0.04 -0.04 2.09 2.11 3ijdA1 GLU 247 HB3 0.03 -0.04 -0.04 -0.04 1.99 1.90 3ijdA1 GLU 247 HG2 0.02 -0.01 0.03 -0.04 2.34 2.34 3ijdA1 GLU 247 HG3 0.03 0.15 -0.09 -0.04 2.34 2.39 3ijdA1 ASP 248 H 0.02 0.17 0.14 -0.55 8.40 8.18 3ijdA1 ASP 248 HA 0.01 0.09 0.70 -0.75 4.63 4.68 3ijdA1 ASP 248 HB2 0.01 0.09 0.14 -0.04 2.71 2.91 3ijdA1 ASP 248 HB3 0.02 0.05 0.20 -0.04 2.70 2.92 3ijdA1 ILE 249 H 0.00 0.20 0.17 -0.55 8.25 8.08 3ijdA1 ILE 249 HA 0.03 0.21 0.77 -0.75 4.18 4.44 3ijdA1 ILE 249 HB -0.05 -0.04 0.09 -0.04 1.89 1.85 3ijdA1 ILE 249 HG12 -0.03 0.04 -0.02 -0.04 1.49 1.45 3ijdA1 ILE 249 HG13 -0.02 0.09 -0.01 -0.04 1.21 1.23 3ijdA1 ILE 249 HG23 -0.02 0.09 -0.20 -0.04 0.93 0.77 3ijdA1 ILE 249 HD13 -0.09 -0.01 -0.14 -0.04 0.88 0.59 3ijdA1 LEU 250 H 0.01 0.11 -0.01 -0.55 8.37 7.94 3ijdA1 LEU 250 HA 0.02 0.14 0.14 -0.75 4.35 3.90 3ijdA1 LEU 250 HB2 0.01 -0.05 0.11 -0.04 1.64 1.68 3ijdA1 LEU 250 HB3 0.02 0.03 0.10 -0.04 1.64 1.75 3ijdA1 LEU 250 HG 0.03 0.07 -0.25 -0.04 1.64 1.45 3ijdA1 LEU 250 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.83 3ijdA1 LEU 250 HD23 0.02 0.03 -0.14 -0.04 0.89 0.76 3ijdA1 ASN 251 H 0.03 0.15 -0.15 -0.55 8.53 8.01 3ijdA1 ASN 251 HA 0.04 0.11 0.50 -0.75 4.76 4.66 3ijdA1 ASN 251 HB2 0.04 0.02 0.07 -0.04 2.88 2.97 3ijdA1 ASN 251 HB3 0.04 0.06 0.00 -0.04 2.79 2.86 3ijdA1 ASN 251 HD21 0.02 0.07 -0.02 -0.04 7.03 7.06 3ijdA1 ASN 251 HD22 0.02 -0.10 0.00 -0.04 7.74 7.62 3ijdA1 LYS 252 H 0.06 0.13 -0.32 -0.55 8.42 7.74 3ijdA1 LYS 252 HA 0.12 0.07 0.45 -0.75 4.32 4.21 3ijdA1 LYS 252 HB2 0.09 0.09 0.11 -0.04 1.87 2.12 3ijdA1 LYS 252 HB3 0.23 -0.01 0.05 -0.04 1.79 2.01 3ijdA1 LYS 252 HG2 0.15 0.02 0.02 -0.04 1.46 1.61 3ijdA1 LYS 252 HG3 0.10 -0.05 0.02 -0.04 1.46 1.48 3ijdA1 LYS 252 HD2 0.11 0.03 0.02 -0.04 1.69 1.81 3ijdA1 LYS 252 HD3 0.28 -0.02 -0.01 -0.04 1.68 1.89 3ijdA1 LYS 252 HE2 0.13 -0.00 -0.01 -0.04 2.99 3.07 3ijdA1 LYS 252 HE3 0.09 0.00 0.00 -0.04 2.99 3.04 3ijdA1 SER 253 H 0.06 0.59 -0.12 -0.55 8.46 8.44 3ijdA1 SER 253 HA 0.15 0.03 0.50 -0.75 4.49 4.42 3ijdA1 SER 253 HB2 0.06 0.34 0.27 -0.04 3.95 4.58 3ijdA1 SER 253 HB3 0.11 -0.06 -0.02 -0.04 3.93 3.93 3ijdA1 VAL 254 H 0.07 0.39 -0.11 -0.55 8.24 8.04 3ijdA1 VAL 254 HA 0.05 0.04 0.36 -0.75 4.13 3.83 3ijdA1 VAL 254 HB 0.05 0.07 0.19 -0.04 2.12 2.39 3ijdA1 VAL 254 HG13 0.04 0.01 -0.10 -0.04 0.97 0.88 3ijdA1 VAL 254 HG23 0.04 0.03 0.03 -0.04 0.95 1.01 3ijdA1 SER 255 H 0.07 0.62 0.01 -0.55 8.46 8.62 3ijdA1 SER 255 HA 0.06 0.04 0.44 -0.75 4.49 4.28 3ijdA1 SER 255 HB2 0.06 0.02 0.11 -0.04 3.95 4.10 3ijdA1 SER 255 HB3 0.09 0.02 0.19 -0.04 3.93 4.19 3ijdA1 LEU 256 H 0.13 0.61 -0.16 -0.55 8.37 8.41 3ijdA1 LEU 256 HA 0.13 -0.00 0.51 -0.75 4.35 4.24 3ijdA1 LEU 256 HB2 0.29 -0.03 0.15 -0.04 1.64 2.01 3ijdA1 LEU 256 HB3 0.20 0.14 0.22 -0.04 1.64 2.15 3ijdA1 LEU 256 HG 0.16 0.02 -0.18 -0.04 1.64 1.60 3ijdA1 LEU 256 HD13 0.24 -0.03 0.06 -0.04 0.93 1.16 3ijdA1 LEU 256 HD23 0.30 -0.01 0.05 -0.04 0.89 1.19 3ijdA1 SER 257 H 0.05 0.59 -0.13 -0.55 8.46 8.43 3ijdA1 SER 257 HA -0.11 0.02 0.47 -0.75 4.49 4.12 3ijdA1 SER 257 HB2 -0.00 0.08 0.19 -0.04 3.95 4.18 3ijdA1 SER 257 HB3 -0.06 -0.06 0.01 -0.04 3.93 3.78 3ijdA1 LYS 258 H 0.05 0.62 -0.11 -0.55 8.42 8.42 3ijdA1 LYS 258 HA 0.10 0.03 0.40 -0.75 4.32 4.09 3ijdA1 LYS 258 HB2 0.06 0.08 0.18 -0.04 1.87 2.14 3ijdA1 LYS 258 HB3 0.07 -0.01 -0.04 -0.04 1.79 1.77 3ijdA1 LYS 258 HG2 0.07 0.02 -0.02 -0.04 1.46 1.49 3ijdA1 LYS 258 HG3 0.04 -0.04 0.00 -0.04 1.46 1.42 3ijdA1 LYS 258 HD2 0.03 -0.05 -0.05 -0.04 1.69 1.59 3ijdA1 LYS 258 HD3 0.04 -0.01 -0.14 -0.04 1.68 1.53 3ijdA1 LYS 258 HE2 0.04 0.02 -0.04 -0.04 2.99 2.97 3ijdA1 LYS 258 HE3 0.03 0.02 -0.04 -0.04 2.99 2.97 3ijdA1 SER 259 H 0.06 0.64 -0.03 -0.55 8.46 8.58 3ijdA1 SER 259 HA 0.05 0.01 0.41 -0.75 4.49 4.20 3ijdA1 SER 259 HB2 0.06 0.03 0.13 -0.04 3.95 4.13 3ijdA1 SER 259 HB3 0.07 0.11 0.22 -0.04 3.93 4.28 3ijdA1 ILE 260 H 0.04 0.63 -0.19 -0.55 8.25 8.17 3ijdA1 ILE 260 HA -0.02 -0.08 0.37 -0.75 4.18 3.70 3ijdA1 ILE 260 HB -0.02 0.22 0.16 -0.04 1.89 2.20 3ijdA1 ILE 260 HG12 0.01 -0.19 -0.04 -0.04 1.49 1.22 3ijdA1 ILE 260 HG13 0.03 0.29 0.07 -0.04 1.21 1.57 3ijdA1 ILE 260 HG23 -0.10 -0.04 -0.21 -0.04 0.93 0.54 3ijdA1 ILE 260 HD13 -0.03 -0.01 -0.29 -0.04 0.88 0.51 3ijdA1 PHE 261 H 0.14 0.59 -0.07 -0.55 8.34 8.44 3ijdA1 PHE 261 HA -0.10 -0.04 0.27 -0.75 4.62 3.99 3ijdA1 PHE 261 HB2 -0.02 0.00 0.10 -0.04 3.15 3.19 3ijdA1 PHE 261 HB3 0.00 0.08 0.13 -0.04 3.06 3.24 3ijdA1 PHE 261 HD2 0.04 -0.02 -0.08 -0.04 7.28 7.18 3ijdA1 PHE 261 HE2 0.12 0.12 -0.10 -0.04 7.38 7.48 3ijdA1 PHE 261 HZ 0.09 0.04 -0.18 -0.04 7.32 7.22 3ijdA1 ASN 262 H 0.09 0.69 -0.12 -0.55 8.53 8.65 3ijdA1 ASN 262 HA -0.08 0.04 0.46 -0.75 4.76 4.43 3ijdA1 ASN 262 HB2 0.05 0.14 0.16 -0.04 2.88 3.19 3ijdA1 ASN 262 HB3 0.01 -0.04 -0.01 -0.04 2.79 2.71 3ijdA1 ASN 262 HD21 0.10 0.01 -0.03 -0.04 7.03 7.07 3ijdA1 ASN 262 HD22 0.09 0.00 -0.10 -0.04 7.74 7.70 3ijdA1 GLU 263 H -0.04 0.55 -0.06 -0.55 8.60 8.50 3ijdA1 GLU 263 HA -0.03 0.01 0.48 -0.75 4.29 4.00 3ijdA1 GLU 263 HB2 -0.05 0.09 0.18 -0.04 2.09 2.27 3ijdA1 GLU 263 HB3 -0.04 -0.08 0.06 -0.04 1.99 1.89 3ijdA1 GLU 263 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.32 3ijdA1 GLU 263 HG3 -0.01 0.15 0.08 -0.04 2.34 2.52 3ijdA1 LEU 264 H -0.20 0.51 -0.17 -0.55 8.37 7.96 3ijdA1 LEU 264 HA -0.11 -0.03 0.41 -0.75 4.35 3.86 3ijdA1 LEU 264 HB2 -0.42 0.12 0.12 -0.04 1.64 1.42 3ijdA1 LEU 264 HB3 -0.32 -0.02 0.01 -0.04 1.64 1.27 3ijdA1 LEU 264 HG -0.27 0.20 0.00 -0.04 1.64 1.53 3ijdA1 LEU 264 HD13 -0.95 -0.03 -0.09 -0.04 0.93 -0.18 3ijdA1 LEU 264 HD23 -0.30 -0.03 -0.08 -0.04 0.89 0.44 3ijdA1 MET 265 H -0.44 0.73 -0.01 -0.55 8.47 8.21 3ijdA1 MET 265 HA -0.19 0.02 0.42 -0.75 4.52 4.01 3ijdA1 MET 265 HB2 -0.75 -0.01 0.08 -0.04 2.15 1.44 3ijdA1 MET 265 HB3 -0.29 0.09 0.19 -0.04 2.03 1.99 3ijdA1 MET 265 HG2 -0.07 -0.01 -0.15 -0.04 2.63 2.37 3ijdA1 MET 265 HG3 -0.07 -0.04 0.05 -0.04 2.56 2.46 3ijdA1 MET 265 HE3 0.06 -0.01 -0.11 -0.04 2.10 2.00 3ijdA1 GLU 266 H -0.08 0.55 -0.14 -0.55 8.60 8.37 3ijdA1 GLU 266 HA -0.04 0.03 0.49 -0.75 4.29 4.02 3ijdA1 PHE 267 H 0.10 0.58 -0.03 -0.55 8.34 8.44 3ijdA1 PHE 267 HA -0.07 -0.02 0.40 -0.75 4.62 4.17 3ijdA1 PHE 267 HB2 -0.06 -0.01 0.15 -0.04 3.15 3.18 3ijdA1 PHE 267 HB3 -0.07 0.10 0.17 -0.04 3.06 3.21 3ijdA1 PHE 267 HD2 -0.04 0.03 -0.09 -0.04 7.28 7.13 3ijdA1 PHE 267 HE2 -0.03 -0.02 -0.10 -0.04 7.38 7.18 3ijdA1 PHE 267 HZ -0.02 -0.03 -0.00 -0.04 7.32 7.23 3ijdA1 CYS 268 H 0.05 0.43 -0.42 -0.55 8.50 8.01 3ijdA1 CYS 268 HA -0.02 -0.02 0.37 -0.75 4.58 4.16 3ijdA1 CYS 268 HB2 0.03 0.07 0.17 -0.04 2.97 3.20 3ijdA1 CYS 268 HB3 0.06 0.24 0.04 -0.04 2.97 3.27 3ijdA1 LEU 269 H -0.05 0.58 0.06 -0.55 8.37 8.42 3ijdA1 LEU 269 HA -0.04 0.04 0.57 -0.75 4.35 4.17 3ijdA1 LEU 269 HB2 -0.04 0.11 0.21 -0.04 1.64 1.89 3ijdA1 LEU 269 HB3 -0.05 -0.01 0.16 -0.04 1.64 1.69 3ijdA1 LEU 269 HG -0.04 -0.01 -0.03 -0.04 1.64 1.53 3ijdA1 LEU 269 HD13 -0.01 -0.00 0.06 -0.04 0.93 0.94 3ijdA1 LEU 269 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.82 3ijdA1 GLU 270 H -0.13 0.47 -0.07 -0.55 8.60 8.32 3ijdA1 GLU 270 HA -0.12 -0.02 0.34 -0.75 4.29 3.74 3ijdA1 GLU 270 HB2 -0.16 -0.00 0.13 -0.04 2.09 2.02 3ijdA1 GLU 270 HB3 -0.35 0.13 0.10 -0.04 1.99 1.83 3ijdA1 GLU 270 HG2 -0.20 0.02 -0.09 -0.04 2.34 2.03 3ijdA1 GLU 270 HG3 -0.12 -0.05 0.05 -0.04 2.34 2.19 3ijdA1 LYS 271 H -0.31 0.25 -0.42 -0.55 8.42 7.38 3ijdA1 LYS 271 HA -0.32 0.15 0.73 -0.75 4.32 4.12 3ijdA1 LYS 271 HB2 -0.65 0.07 0.07 -0.04 1.87 1.32 3ijdA1 LYS 271 HB3 -1.14 -0.02 0.07 -0.04 1.79 0.66 3ijdA1 LYS 271 HG2 -1.08 -0.00 -0.02 -0.04 1.46 0.31 3ijdA1 LYS 271 HG3 -0.69 -0.05 -0.16 -0.04 1.46 0.52 3ijdA1 LYS 271 HD2 -1.24 0.04 -0.02 -0.04 1.69 0.43 3ijdA1 LYS 271 HD3 -1.42 -0.03 -0.01 -0.04 1.68 0.17 3ijdA1 LYS 271 HE2 -0.28 -0.07 -0.00 -0.04 2.99 2.60 3ijdA1 LYS 271 HE3 -0.47 -0.01 -0.01 -0.04 2.99 2.46 3ijdA1 GLY 272 H -0.10 0.42 -0.16 -0.55 8.43 8.05 3ijdA1 GLY 272 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.80 3ijdA1 GLY 272 HA3 0.00 -0.01 0.49 -0.51 4.01 3.99 3ijdA1 ILE 273 H -0.02 0.35 -0.03 -0.55 8.25 7.99 3ijdA1 ILE 273 HA 0.11 0.20 0.75 -0.75 4.18 4.48 3ijdA1 ILE 273 HB 0.11 -0.12 0.06 -0.04 1.89 1.90 3ijdA1 ILE 273 HG12 0.16 0.01 -0.04 -0.04 1.49 1.58 3ijdA1 ILE 273 HG13 -0.01 0.05 -0.19 -0.04 1.21 1.02 3ijdA1 ILE 273 HG23 0.23 0.01 -0.13 -0.04 0.93 1.01 3ijdA1 ILE 273 HD13 0.07 -0.04 -0.09 -0.04 0.88 0.78 3ijdA1 PRO 274 HA 0.08 -0.04 0.48 -0.51 4.44 4.45 3ijdA1 PRO 274 HB2 0.09 0.06 -0.51 -0.04 2.28 1.88 3ijdA1 PRO 274 HB3 0.07 0.15 -0.24 -0.04 2.02 1.96 3ijdA1 PRO 274 HG2 0.15 -0.05 -0.55 -0.04 2.03 1.54 3ijdA1 PRO 274 HG3 0.10 0.24 -0.22 -0.04 2.03 2.11 3ijdA1 PRO 274 HD2 0.17 0.01 0.05 -0.04 3.68 3.87 3ijdA1 PRO 274 HD3 0.10 0.29 0.13 -0.04 3.65 4.13 3ijdA1 ILE 275 H 0.11 0.14 0.29 -0.55 8.25 8.25 3ijdA1 ILE 275 HA 0.20 0.30 0.95 -0.75 4.18 4.88 3ijdA1 ILE 275 HB 0.17 0.06 -0.10 -0.04 1.89 1.98 3ijdA1 ILE 275 HG12 0.42 0.09 -0.04 -0.04 1.49 1.93 3ijdA1 ILE 275 HG13 0.49 0.03 0.10 -0.04 1.21 1.78 3ijdA1 ILE 275 HG23 0.08 -0.02 0.05 -0.04 0.93 1.01 3ijdA1 ILE 275 HD13 -0.07 -0.02 -0.17 -0.04 0.88 0.57 3ijdA1 GLY 276 H 0.20 0.61 0.35 -0.55 8.43 9.05 3ijdA1 GLY 276 HA2 0.18 0.17 0.80 -0.51 4.01 4.65 3ijdA1 GLY 276 HA3 0.12 0.00 0.32 -0.51 4.01 3.94 3ijdA1 CYS 277 H 0.06 0.68 0.34 -0.55 8.50 9.04 3ijdA1 CYS 277 HA 0.09 0.24 0.94 -0.75 4.58 5.10 3ijdA1 CYS 277 HB2 -0.69 0.00 -0.13 -0.04 2.97 2.11 3ijdA1 CYS 277 HB3 -0.27 -0.00 0.05 -0.04 2.97 2.71 3ijdA1 ASN 278 H 0.03 0.65 0.02 -0.55 8.53 8.69 3ijdA1 ASN 278 HA 0.00 0.29 0.82 -0.75 4.76 5.12 3ijdA1 ASN 278 HB2 0.04 0.01 -0.23 -0.04 2.88 2.67 3ijdA1 ASN 278 HB3 0.06 -0.05 -0.16 -0.04 2.79 2.61 3ijdA1 ASN 278 HD21 0.10 -0.04 -0.29 -0.04 7.03 6.76 3ijdA1 ASN 278 HD22 0.12 0.01 -0.21 -0.04 7.74 7.62 3ijdA1 ILE 279 H 0.01 0.71 0.30 -0.55 8.25 8.71 3ijdA1 ILE 279 HA -0.03 0.14 0.95 -0.75 4.18 4.49 3ijdA1 ILE 279 HB 0.16 -0.02 0.25 -0.04 1.89 2.25 3ijdA1 ILE 279 HG12 0.02 -0.01 -0.17 -0.04 1.49 1.29 3ijdA1 ILE 279 HG13 -0.05 -0.02 -0.12 -0.04 1.21 0.98 3ijdA1 ILE 279 HG23 0.05 0.00 -0.05 -0.04 0.93 0.90 3ijdA1 ILE 279 HD13 -0.02 -0.02 -0.13 -0.04 0.88 0.66 3ijdA1 GLU 280 H -0.04 0.65 0.29 -0.55 8.60 8.95 3ijdA1 GLU 280 HA -0.18 0.14 0.90 -0.75 4.29 4.40 3ijdA1 GLU 280 HB2 0.06 0.00 -0.12 -0.04 2.09 1.99 3ijdA1 GLU 280 HB3 -0.02 -0.05 -0.04 -0.04 1.99 1.84 3ijdA1 GLU 280 HG2 -0.05 -0.09 -0.63 -0.04 2.34 1.53 3ijdA1 GLU 280 HG3 0.07 0.08 -0.24 -0.04 2.34 2.21 3ijdA1 SER 281 H -0.27 0.89 0.37 -0.55 8.46 8.90 3ijdA1 SER 281 HA -0.03 0.04 0.96 -0.75 4.49 4.71 3ijdA1 SER 281 HB2 0.04 -0.01 0.07 -0.04 3.95 4.01 3ijdA1 SER 281 HB3 -0.09 0.14 0.24 -0.04 3.93 4.19 3ijdA1 VAL 282 H 0.00 0.08 0.13 -0.55 8.24 7.91 3ijdA1 VAL 282 HA -0.01 0.25 0.80 -0.75 4.13 4.43 3ijdA1 VAL 282 HB 0.02 0.03 -0.23 -0.04 2.12 1.90 3ijdA1 VAL 282 HG13 0.07 -0.01 -0.14 -0.04 0.97 0.85 3ijdA1 VAL 282 HG23 0.26 0.01 -0.04 -0.04 0.95 1.14 3ijdA1 SER 283 H -0.01 0.06 0.03 -0.55 8.46 7.99 3ijdA1 SER 283 HA -0.11 0.19 0.71 -0.75 4.49 4.53 3ijdA1 SER 283 HB2 -0.01 0.03 0.03 -0.04 3.95 3.96 3ijdA1 SER 283 HB3 -0.01 0.05 0.01 -0.04 3.93 3.94 3ijdA1 VAL 284 H -0.11 0.11 0.11 -0.55 8.24 7.80 3ijdA1 VAL 284 HA -0.06 0.30 0.79 -0.75 4.13 4.41 3ijdA1 VAL 284 HB -0.07 0.04 0.15 -0.04 2.12 2.20 3ijdA1 VAL 284 HG13 -0.16 0.03 -0.05 -0.04 0.97 0.76 3ijdA1 VAL 284 HG23 -0.08 -0.02 -0.06 -0.04 0.95 0.75 3ijdA1 ARG 285 H -0.03 -0.00 -0.27 -0.55 8.46 7.61 3ijdA1 ARG 285 HA -0.02 0.23 0.61 -0.75 4.34 4.41 3ijdA1 ARG 285 HB2 -0.01 -0.11 0.08 -0.04 1.90 1.81 3ijdA1 ARG 285 HB3 -0.01 -0.00 0.00 -0.04 1.80 1.75 3ijdA1 ARG 285 HG2 -0.03 0.15 -0.08 -0.04 1.67 1.67 3ijdA1 ARG 285 HG3 -0.03 -0.09 -0.03 -0.04 1.67 1.47 3ijdA1 ARG 285 HD2 -0.02 0.05 -0.01 -0.04 3.22 3.20 3ijdA1 ARG 285 HD3 -0.02 -0.09 -0.03 -0.04 3.22 3.04 3ijdA1 LYS 286 H -0.01 0.25 0.17 -0.55 8.42 8.27 3ijdA1 LYS 286 HA -0.00 0.15 0.28 -0.75 4.32 3.99 3ijdA1 LYS 286 HB2 -0.01 0.09 0.15 -0.04 1.87 2.06 3ijdA1 LYS 286 HB3 -0.01 -0.07 0.15 -0.04 1.79 1.82 3ijdA1 LYS 286 HG2 -0.00 -0.01 -0.16 -0.04 1.46 1.26 3ijdA1 LYS 286 HG3 -0.00 0.03 0.01 -0.04 1.46 1.46 3ijdA1 LYS 286 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 3ijdA1 LYS 286 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.63 3ijdA1 LYS 286 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 3ijdA1 LYS 286 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 3ijdA1 VAL 287 H -0.00 0.09 -0.13 -0.55 8.24 7.65 3ijdA1 VAL 287 HA 0.01 0.14 0.24 -0.75 4.13 3.77 3ijdA1 VAL 287 HB 0.00 0.07 0.08 -0.04 2.12 2.23 3ijdA1 VAL 287 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.89 3ijdA1 VAL 287 HG23 0.01 0.02 -0.05 -0.04 0.95 0.89 3ijdA1 GLU 288 H 0.01 0.08 -0.30 -0.55 8.60 7.84 3ijdA1 GLU 288 HA 0.02 0.07 0.49 -0.75 4.29 4.12 3ijdA1 GLU 288 HB2 0.01 0.04 0.08 -0.04 2.09 2.17 3ijdA1 GLU 288 HB3 0.02 0.04 0.01 -0.04 1.99 2.01 3ijdA1 GLU 288 HG2 0.01 0.02 -0.03 -0.04 2.34 2.31 3ijdA1 GLU 288 HG3 0.00 -0.00 -0.01 -0.04 2.34 2.29 3ijdA1 ILE 289 H 0.02 0.63 -0.08 -0.55 8.25 8.28 3ijdA1 ILE 289 HA 0.09 -0.01 0.38 -0.75 4.18 3.89 3ijdA1 ILE 289 HB 0.03 0.10 0.07 -0.04 1.89 2.05 3ijdA1 ILE 289 HG12 0.08 0.03 -0.04 -0.04 1.49 1.52 3ijdA1 ILE 289 HG13 0.03 -0.13 -0.12 -0.04 1.21 0.94 3ijdA1 ILE 289 HG23 0.10 0.01 -0.16 -0.04 0.93 0.84 3ijdA1 ILE 289 HD13 0.01 0.00 -0.26 -0.04 0.88 0.59 3ijdA1 GLU 290 H 0.03 0.62 -0.13 -0.55 8.60 8.57 3ijdA1 GLU 290 HA 0.03 0.07 0.43 -0.75 4.29 4.07 3ijdA1 GLU 290 HB2 0.02 0.01 0.08 -0.04 2.09 2.15 3ijdA1 GLU 290 HB3 0.01 -0.01 -0.02 -0.04 1.99 1.93 3ijdA1 GLU 290 HG2 0.01 0.04 0.01 -0.04 2.34 2.35 3ijdA1 GLU 290 HG3 0.01 -0.00 -0.02 -0.04 2.34 2.28 3ijdA1 ALA 291 H 0.04 0.33 -0.29 -0.55 8.40 7.93 3ijdA1 ALA 291 HA 0.03 0.04 0.52 -0.75 4.34 4.18 3ijdA1 ALA 291 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 3ijdA1 SER 292 H 0.07 0.52 -0.04 -0.55 8.46 8.47 3ijdA1 SER 292 HA 0.09 -0.01 0.39 -0.75 4.49 4.21 3ijdA1 SER 292 HB2 0.20 0.15 0.16 -0.04 3.95 4.42 3ijdA1 SER 292 HB3 0.19 0.04 -0.12 -0.04 3.93 4.00 3ijdA1 ILE 293 H 0.12 0.52 -0.11 -0.55 8.25 8.23 3ijdA1 ILE 293 HA -0.03 0.05 0.37 -0.75 4.18 3.82 3ijdA1 ILE 293 HB 0.02 0.05 0.14 -0.04 1.89 2.06 3ijdA1 ILE 293 HG12 0.07 0.10 0.06 -0.04 1.49 1.68 3ijdA1 ILE 293 HG13 -0.01 -0.05 -0.04 -0.04 1.21 1.07 3ijdA1 ILE 293 HG23 -0.05 0.01 -0.14 -0.04 0.93 0.71 3ijdA1 ILE 293 HD13 -0.33 0.03 -0.14 -0.04 0.88 0.40 3ijdA1 ALA 294 H 0.04 0.48 -0.22 -0.55 8.40 8.15 3ijdA1 ALA 294 HA 0.01 0.04 0.37 -0.75 4.34 4.00 3ijdA1 ALA 294 HB3 0.02 0.00 0.11 -0.04 1.41 1.50 3ijdA1 LEU 295 H 0.05 0.75 -0.02 -0.55 8.37 8.60 3ijdA1 LEU 295 HA 0.03 -0.04 0.51 -0.75 4.35 4.10 3ijdA1 LEU 295 HB2 0.04 -0.08 0.08 -0.04 1.64 1.64 3ijdA1 LEU 295 HB3 0.05 0.14 0.16 -0.04 1.64 1.96 3ijdA1 LEU 295 HG 0.00 0.05 -0.20 -0.04 1.64 1.45 3ijdA1 LEU 295 HD13 0.01 -0.02 0.02 -0.04 0.93 0.89 3ijdA1 LEU 295 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.74 3ijdA1 ALA 296 H 0.08 0.64 -0.19 -0.55 8.40 8.38 3ijdA1 ALA 296 HA 0.04 -0.04 0.32 -0.75 4.34 3.91 3ijdA1 ALA 296 HB3 0.12 0.03 0.10 -0.04 1.41 1.62 3ijdA1 LYS 297 H 0.02 0.44 -0.13 -0.55 8.42 8.20 3ijdA1 LYS 297 HA 0.03 0.05 0.56 -0.75 4.32 4.20 3ijdA1 LYS 297 HB2 0.01 0.06 0.19 -0.04 1.87 2.09 3ijdA1 LYS 297 HB3 0.02 -0.04 -0.00 -0.04 1.79 1.73 3ijdA1 LYS 297 HG2 0.01 0.01 0.05 -0.04 1.46 1.49 3ijdA1 LYS 297 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.42 3ijdA1 LYS 297 HD2 -0.01 -0.02 -0.10 -0.04 1.69 1.52 3ijdA1 LYS 297 HD3 -0.00 -0.07 -0.01 -0.04 1.68 1.57 3ijdA1 LYS 297 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.91 3ijdA1 LYS 297 HE3 -0.02 0.17 -0.02 -0.04 2.99 3.08 3ijdA1 ASP 298 H 0.03 0.60 -0.01 -0.55 8.40 8.47 3ijdA1 ASP 298 HA 0.05 0.00 0.41 -0.75 4.63 4.34 3ijdA1 ASP 298 HB2 0.03 0.06 0.19 -0.04 2.71 2.95 3ijdA1 ASP 298 HB3 0.03 -0.06 0.03 -0.04 2.70 2.66 3ijdA1 ILE 299 H 0.02 0.68 -0.11 -0.55 8.25 8.29 3ijdA1 ILE 299 HA 0.04 -0.03 0.39 -0.75 4.18 3.82 3ijdA1 ILE 299 HB -0.05 0.14 0.08 -0.04 1.89 2.01 3ijdA1 ILE 299 HG12 -0.05 0.12 0.02 -0.04 1.49 1.54 3ijdA1 ILE 299 HG13 -0.19 -0.06 -0.07 -0.04 1.21 0.84 3ijdA1 ILE 299 HG23 -0.25 -0.01 -0.15 -0.04 0.93 0.48 3ijdA1 ILE 299 HD13 -0.21 -0.02 -0.04 -0.04 0.88 0.57 3ijdA1 LYS 300 H 0.04 0.45 -0.16 -0.55 8.42 8.19 3ijdA1 LYS 300 HA 0.04 -0.00 0.51 -0.75 4.32 4.10 3ijdA1 LYS 300 HB2 0.03 0.03 0.19 -0.04 1.87 2.07 3ijdA1 LYS 300 HB3 0.06 0.07 0.16 -0.04 1.79 2.04 3ijdA1 LYS 300 HG2 0.02 -0.05 0.04 -0.04 1.46 1.43 3ijdA1 LYS 300 HG3 0.02 0.01 -0.12 -0.04 1.46 1.32 3ijdA1 LYS 300 HD2 0.02 -0.07 0.12 -0.04 1.69 1.71 3ijdA1 LYS 300 HD3 0.01 0.28 0.15 -0.04 1.68 2.07 3ijdA1 LYS 300 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 3ijdA1 LYS 300 HE3 0.01 -0.03 0.05 -0.04 2.99 2.98 3ijdA1 TYR 301 H 0.18 0.40 -0.18 -0.55 8.29 8.14 3ijdA1 TYR 301 HA 0.02 0.01 0.34 -0.75 4.56 4.17 3ijdA1 TYR 301 HB2 0.02 -0.01 0.12 -0.04 3.06 3.14 3ijdA1 TYR 301 HB3 0.03 0.10 0.14 -0.04 2.98 3.20 3ijdA1 TYR 301 HD2 0.02 0.02 -0.13 -0.04 7.15 7.02 3ijdA1 TYR 301 HE2 0.02 -0.04 -0.02 -0.04 6.85 6.77 3ijdA1 ILE 302 H 0.18 0.32 -0.25 -0.55 8.25 7.94 3ijdA1 ILE 302 HA 0.16 -0.03 0.33 -0.75 4.18 3.89 3ijdA1 ILE 302 HB 0.19 0.07 0.13 -0.04 1.89 2.24 3ijdA1 ILE 302 HG12 0.17 -0.06 -0.00 -0.04 1.49 1.55 3ijdA1 ILE 302 HG13 0.19 0.14 0.02 -0.04 1.21 1.53 3ijdA1 ILE 302 HG23 0.18 -0.03 -0.13 -0.04 0.93 0.90 3ijdA1 ILE 302 HD13 0.14 -0.05 -0.08 -0.04 0.88 0.85 3ijdA1 MET 303 H 0.10 0.40 -0.18 -0.55 8.47 8.25 3ijdA1 MET 303 HA 0.07 0.15 0.66 -0.75 4.52 4.65 3ijdA1 MET 303 HB2 0.13 -0.04 0.05 -0.04 2.15 2.25 3ijdA1 MET 303 HB3 0.26 -0.09 -0.06 -0.04 2.03 2.10 3ijdA1 MET 303 HG2 0.09 0.23 0.09 -0.04 2.63 3.00 3ijdA1 MET 303 HG3 0.08 0.03 0.05 -0.04 2.56 2.68 3ijdA1 MET 303 HE3 0.30 -0.01 -0.02 -0.04 2.10 2.32