============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 4 1.000 -5.633 -0.537 33.218 -99.200 -91.000 PHE 32 1.000 -3.947 -8.261 28.017 -99.200 -91.000 TYR 35 0.840 3.880 -7.643 30.712 -99.200 -91.000 PHE 37 1.000 0.079 -6.422 38.977 -99.200 -91.000 PHE 44 1.000 1.998 6.175 47.277 -99.200 -91.000 TYR 52 0.840 7.927 7.467 37.095 -99.200 -91.000 PHE 54 1.000 14.761 3.271 43.732 -99.200 -91.000 TYR 56 0.840 12.310 -1.242 41.416 -99.200 -91.000 TYR 57 0.840 5.270 2.266 39.175 -99.200 -91.000 PHE 78 1.000 18.301 -2.684 12.641 -99.200 -91.000 HIS 92 0.900 4.618 -3.554 26.462 -99.200 -91.000 TYR 138 0.840 17.440 7.533 11.033 -99.200 -91.000 TYR 141 0.840 22.498 7.349 8.209 -99.200 -91.000 PHE 148 1.000 16.416 -2.250 3.161 -99.200 -91.000 PHE 149 1.000 14.950 -0.361 11.027 -99.200 -91.000 TYR 165 0.840 7.434 13.403 11.635 -99.200 -91.000 TYR 189 0.840 -1.662 3.860 11.817 -99.200 -91.000 TYR 205 0.840 -1.482 6.043 1.301 -99.200 -91.000 PHE 223 1.000 -4.787 -8.137 22.601 -99.200 -91.000 TYR 232 0.840 -14.060 1.845 8.414 -99.200 -91.000 PHE 240 1.000 -15.007 0.679 20.139 -99.200 -91.000 PHE 246 1.000 -3.465 3.362 21.596 -99.200 -91.000 PHE 247 1.000 -7.291 1.201 13.131 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ajdA1 LYS 9 HA 0.05 -0.05 0.23 -0.75 4.32 3.79 3ajdA1 LYS 9 HB2 0.03 -0.04 0.01 -0.04 1.87 1.84 3ajdA1 LYS 9 HB3 0.06 0.04 -0.05 -0.04 1.79 1.79 3ajdA1 LYS 9 HG2 0.05 0.00 0.04 -0.04 1.46 1.51 3ajdA1 LYS 9 HG3 0.03 -0.00 0.05 -0.04 1.46 1.49 3ajdA1 LYS 9 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 3ajdA1 LYS 9 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 3ajdA1 LYS 9 HE2 0.06 0.03 -0.02 -0.04 2.99 3.02 3ajdA1 LYS 9 HE3 0.06 -0.02 0.02 -0.04 2.99 3.01 3ajdA1 MET 10 H 0.08 0.12 0.13 -0.55 8.47 8.25 3ajdA1 MET 10 HA -0.05 0.13 0.60 -0.75 4.52 4.45 3ajdA1 MET 10 HB2 0.17 -0.01 0.15 -0.04 2.15 2.43 3ajdA1 MET 10 HB3 -0.07 -0.04 -0.07 -0.04 2.03 1.81 3ajdA1 MET 10 HG2 -0.10 0.05 0.06 -0.04 2.63 2.60 3ajdA1 MET 10 HG3 0.01 0.02 0.03 -0.04 2.56 2.58 3ajdA1 MET 10 HE3 0.21 -0.00 -0.11 -0.04 2.10 2.16 3ajdA1 GLN 11 H -0.16 0.27 0.23 -0.55 8.47 8.27 3ajdA1 GLN 11 HA 0.06 0.12 0.90 -0.75 4.36 4.68 3ajdA1 GLN 11 HB2 -0.02 0.06 0.03 -0.04 2.15 2.18 3ajdA1 GLN 11 HB3 -0.08 0.09 0.18 -0.04 2.02 2.16 3ajdA1 GLN 11 HG2 -0.01 -0.05 -0.06 -0.04 2.40 2.24 3ajdA1 GLN 11 HG3 -0.00 0.02 -0.32 -0.04 2.39 2.05 3ajdA1 GLN 11 HE21 0.10 -0.09 -0.04 -0.04 6.97 6.90 3ajdA1 GLN 11 HE22 0.11 0.42 0.16 -0.04 7.69 8.34 3ajdA1 PHE 12 H 0.23 0.20 0.15 -0.55 8.34 8.37 3ajdA1 PHE 12 HA 0.02 0.20 1.13 -0.75 4.62 5.22 3ajdA1 PHE 12 HB2 0.01 0.19 0.08 -0.04 3.15 3.40 3ajdA1 PHE 12 HB3 -0.01 0.08 0.03 -0.04 3.06 3.12 3ajdA1 PHE 12 HD2 0.01 0.06 -0.29 -0.04 7.28 7.02 3ajdA1 PHE 12 HE2 0.03 0.04 -0.08 -0.04 7.38 7.33 3ajdA1 PHE 12 HZ 0.04 0.06 -0.04 -0.04 7.32 7.34 3ajdA1 ILE 13 H 0.18 0.64 0.35 -0.55 8.25 8.87 3ajdA1 ILE 13 HA 0.15 0.23 0.86 -0.75 4.18 4.66 3ajdA1 ILE 13 HB -0.01 0.03 -0.19 -0.04 1.89 1.68 3ajdA1 ILE 13 HG12 0.05 0.02 -0.09 -0.04 1.49 1.43 3ajdA1 ILE 13 HG13 0.16 -0.08 -0.09 -0.04 1.21 1.16 3ajdA1 ILE 13 HG23 -0.16 -0.02 -0.24 -0.04 0.93 0.46 3ajdA1 ILE 13 HD13 -0.20 0.01 -0.21 -0.04 0.88 0.43 3ajdA1 ARG 14 H 0.14 0.68 0.23 -0.55 8.46 8.96 3ajdA1 ARG 14 HA 0.03 0.14 0.92 -0.75 4.34 4.67 3ajdA1 ARG 14 HB2 -0.05 -0.04 -0.01 -0.04 1.90 1.76 3ajdA1 ARG 14 HB3 0.03 -0.04 0.14 -0.04 1.80 1.89 3ajdA1 ARG 14 HG2 0.02 0.11 -0.37 -0.04 1.67 1.39 3ajdA1 ARG 14 HG3 0.15 0.00 -0.03 -0.04 1.67 1.75 3ajdA1 ARG 14 HD2 -0.46 0.03 -0.07 -0.04 3.22 2.68 3ajdA1 ARG 14 HD3 -0.77 -0.04 -0.06 -0.04 3.22 2.31 3ajdA1 VAL 15 H 0.14 0.84 0.33 -0.55 8.24 9.00 3ajdA1 VAL 15 HA 0.24 0.14 0.66 -0.75 4.13 4.41 3ajdA1 VAL 15 HB 0.17 -0.05 0.15 -0.04 2.12 2.35 3ajdA1 VAL 15 HG13 0.14 0.01 -0.25 -0.04 0.97 0.83 3ajdA1 VAL 15 HG23 0.32 -0.00 -0.08 -0.04 0.95 1.14 3ajdA1 ASN 16 H 0.16 0.71 0.12 -0.55 8.53 8.97 3ajdA1 ASN 16 HA 0.00 0.04 0.57 -0.75 4.76 4.62 3ajdA1 ASN 16 HB2 0.06 -0.04 -0.13 -0.04 2.88 2.74 3ajdA1 ASN 16 HB3 0.11 0.12 0.23 -0.04 2.79 3.21 3ajdA1 ASN 16 HD21 0.02 0.45 0.12 -0.04 7.03 7.59 3ajdA1 ASN 16 HD22 0.04 0.46 0.18 -0.04 7.74 8.38 3ajdA1 THR 17 H -0.09 0.25 0.19 -0.55 8.28 8.09 3ajdA1 THR 17 HA -0.02 0.32 0.39 -0.75 4.39 4.33 3ajdA1 THR 17 HB -0.05 -0.01 0.12 -0.04 4.32 4.33 3ajdA1 THR 17 HG23 -0.06 0.03 0.03 -0.04 1.22 1.18 3ajdA1 LEU 18 H -0.02 0.04 -0.40 -0.55 8.37 7.45 3ajdA1 LEU 18 HA -0.01 0.08 0.58 -0.75 4.35 4.25 3ajdA1 LEU 18 HB2 0.01 0.11 -0.04 -0.04 1.64 1.68 3ajdA1 LEU 18 HB3 0.01 0.08 0.01 -0.04 1.64 1.69 3ajdA1 LEU 18 HG -0.01 -0.15 -0.01 -0.04 1.64 1.43 3ajdA1 LEU 18 HD13 0.01 0.02 -0.17 -0.04 0.93 0.75 3ajdA1 LEU 18 HD23 -0.01 0.02 -0.09 -0.04 0.89 0.77 3ajdA1 LYS 19 H 0.02 0.40 -0.16 -0.55 8.42 8.12 3ajdA1 LYS 19 HA 0.02 0.21 1.04 -0.75 4.32 4.84 3ajdA1 LYS 19 HB2 0.15 0.10 0.03 -0.04 1.87 2.11 3ajdA1 LYS 19 HB3 0.18 -0.10 -0.05 -0.04 1.79 1.79 3ajdA1 LYS 19 HG2 0.06 -0.00 -0.14 -0.04 1.46 1.34 3ajdA1 LYS 19 HG3 0.07 0.01 -0.21 -0.04 1.46 1.29 3ajdA1 LYS 19 HD2 0.16 0.12 -0.06 -0.04 1.69 1.86 3ajdA1 LYS 19 HD3 0.21 -0.12 -0.02 -0.04 1.68 1.70 3ajdA1 LYS 19 HE2 0.04 -0.12 -0.08 -0.04 2.99 2.78 3ajdA1 LYS 19 HE3 0.03 -0.00 -0.40 -0.04 2.99 2.57 3ajdA1 ILE 20 H -0.02 0.43 0.19 -0.55 8.25 8.30 3ajdA1 ILE 20 HA -0.11 0.07 0.64 -0.75 4.18 4.03 3ajdA1 ILE 20 HB -0.53 0.12 -0.32 -0.04 1.89 1.13 3ajdA1 ILE 20 HG12 -0.13 0.04 -0.04 -0.04 1.49 1.32 3ajdA1 ILE 20 HG13 -0.22 -0.02 0.10 -0.04 1.21 1.03 3ajdA1 ILE 20 HG23 -0.05 0.01 -0.12 -0.04 0.93 0.72 3ajdA1 ILE 20 HD13 -0.51 -0.01 -0.10 -0.04 0.88 0.22 3ajdA1 ASN 21 H -0.05 0.11 0.12 -0.55 8.53 8.17 3ajdA1 ASN 21 HA 0.01 0.22 0.57 -0.75 4.76 4.81 3ajdA1 ASN 21 HB2 -0.00 0.13 0.11 -0.04 2.88 3.07 3ajdA1 ASN 21 HB3 -0.01 -0.06 0.16 -0.04 2.79 2.84 3ajdA1 ASN 21 HD21 0.03 0.00 0.04 -0.04 7.03 7.06 3ajdA1 ASN 21 HD22 0.01 0.10 0.05 -0.04 7.74 7.87 3ajdA1 PRO 22 HA 0.19 0.10 0.36 -0.51 4.44 4.59 3ajdA1 PRO 22 HB2 0.19 0.07 0.10 -0.04 2.28 2.59 3ajdA1 PRO 22 HB3 0.22 0.05 0.15 -0.04 2.02 2.39 3ajdA1 PRO 22 HG2 0.11 0.05 -0.01 -0.04 2.03 2.14 3ajdA1 PRO 22 HG3 0.12 0.09 0.08 -0.04 2.03 2.28 3ajdA1 PRO 22 HD2 0.07 0.05 0.21 -0.04 3.68 3.96 3ajdA1 PRO 22 HD3 0.05 0.23 0.26 -0.04 3.65 4.15 3ajdA1 GLU 23 H 0.09 0.15 -0.10 -0.55 8.60 8.20 3ajdA1 GLU 23 HA 0.07 0.12 0.49 -0.75 4.29 4.21 3ajdA1 GLU 23 HB2 0.04 -0.02 0.07 -0.04 2.09 2.14 3ajdA1 GLU 23 HB3 0.03 0.03 0.01 -0.04 1.99 2.03 3ajdA1 GLU 23 HG2 0.10 0.01 0.04 -0.04 2.34 2.46 3ajdA1 GLU 23 HG3 0.06 0.03 0.03 -0.04 2.34 2.42 3ajdA1 VAL 24 H 0.03 0.08 -0.29 -0.55 8.24 7.50 3ajdA1 VAL 24 HA -0.00 0.07 0.40 -0.75 4.13 3.84 3ajdA1 VAL 24 HB -0.02 0.09 0.13 -0.04 2.12 2.28 3ajdA1 VAL 24 HG13 -0.04 0.02 -0.09 -0.04 0.97 0.82 3ajdA1 VAL 24 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.92 3ajdA1 LEU 25 H 0.03 0.52 -0.17 -0.55 8.37 8.20 3ajdA1 LEU 25 HA 0.04 0.02 0.36 -0.75 4.35 4.02 3ajdA1 LEU 25 HB2 0.04 0.05 -0.02 -0.04 1.64 1.67 3ajdA1 LEU 25 HB3 0.12 0.09 0.02 -0.04 1.64 1.83 3ajdA1 LEU 25 HG 0.28 0.14 -0.14 -0.04 1.64 1.87 3ajdA1 LEU 25 HD13 0.11 -0.02 -0.38 -0.04 0.93 0.60 3ajdA1 LEU 25 HD23 0.30 -0.03 -0.07 -0.04 0.89 1.04 3ajdA1 LYS 26 H -0.02 0.57 -0.24 -0.55 8.42 8.18 3ajdA1 LYS 26 HA -0.27 -0.01 0.29 -0.75 4.32 3.58 3ajdA1 LYS 26 HB2 -0.53 0.13 0.09 -0.04 1.87 1.51 3ajdA1 LYS 26 HB3 -0.18 0.07 0.15 -0.04 1.79 1.78 3ajdA1 LYS 26 HG2 -0.30 -0.02 -0.18 -0.04 1.46 0.92 3ajdA1 LYS 26 HG3 -0.82 -0.04 -0.05 -0.04 1.46 0.51 3ajdA1 LYS 26 HD2 -0.48 0.01 -0.07 -0.04 1.69 1.11 3ajdA1 LYS 26 HD3 -0.17 -0.01 -0.04 -0.04 1.68 1.41 3ajdA1 LYS 26 HE2 -0.23 0.01 -0.03 -0.04 2.99 2.71 3ajdA1 LYS 26 HE3 -0.42 -0.02 -0.17 -0.04 2.99 2.34 3ajdA1 LYS 27 H -0.05 0.53 -0.21 -0.55 8.42 8.14 3ajdA1 LYS 27 HA -0.05 0.01 0.40 -0.75 4.32 3.94 3ajdA1 LYS 27 HB2 -0.03 0.02 0.11 -0.04 1.87 1.94 3ajdA1 LYS 27 HB3 -0.01 0.10 0.12 -0.04 1.79 1.95 3ajdA1 LYS 27 HG2 -0.00 -0.02 -0.03 -0.04 1.46 1.37 3ajdA1 LYS 27 HG3 -0.00 -0.01 -0.18 -0.04 1.46 1.23 3ajdA1 LYS 27 HD2 -0.02 -0.03 0.06 -0.04 1.69 1.66 3ajdA1 LYS 27 HD3 -0.02 0.00 0.02 -0.04 1.68 1.64 3ajdA1 LYS 27 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 3ajdA1 LYS 27 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 3ajdA1 ARG 28 H 0.01 0.49 -0.18 -0.55 8.46 8.23 3ajdA1 ARG 28 HA 0.04 0.01 0.42 -0.75 4.34 4.05 3ajdA1 ARG 28 HB2 0.05 0.03 0.11 -0.04 1.90 2.04 3ajdA1 ARG 28 HB3 0.08 0.12 0.16 -0.04 1.80 2.12 3ajdA1 ARG 28 HG2 0.14 -0.04 -0.18 -0.04 1.67 1.55 3ajdA1 ARG 28 HG3 0.09 -0.03 0.02 -0.04 1.67 1.71 3ajdA1 ARG 28 HD2 0.10 0.00 -0.02 -0.04 3.22 3.26 3ajdA1 ARG 28 HD3 0.16 0.01 -0.04 -0.04 3.22 3.30 3ajdA1 LEU 29 H 0.02 0.58 -0.20 -0.55 8.37 8.23 3ajdA1 LEU 29 HA 0.12 0.03 0.48 -0.75 4.35 4.23 3ajdA1 LEU 29 HB2 -0.03 0.12 0.03 -0.04 1.64 1.72 3ajdA1 LEU 29 HB3 0.04 -0.08 -0.05 -0.04 1.64 1.51 3ajdA1 LEU 29 HG 0.11 0.12 -0.05 -0.04 1.64 1.78 3ajdA1 LEU 29 HD13 -0.10 -0.01 -0.15 -0.04 0.93 0.62 3ajdA1 LEU 29 HD23 0.24 -0.02 -0.09 -0.04 0.89 0.97 3ajdA1 GLU 30 H -0.04 0.60 -0.05 -0.55 8.60 8.57 3ajdA1 GLU 30 HA -0.04 0.32 0.55 -0.75 4.29 4.37 3ajdA1 GLU 30 HB2 -0.04 0.04 0.21 -0.04 2.09 2.26 3ajdA1 GLU 30 HB3 -0.04 -0.07 0.06 -0.04 1.99 1.90 3ajdA1 GLU 30 HG2 -0.08 0.03 0.15 -0.04 2.34 2.39 3ajdA1 GLU 30 HG3 -0.12 0.08 0.09 -0.04 2.34 2.35 3ajdA1 ASN 31 H 0.02 0.56 -0.29 -0.55 8.53 8.28 3ajdA1 ASN 31 HA 0.01 0.00 0.35 -0.75 4.76 4.37 3ajdA1 ASN 31 HB2 0.04 0.18 0.12 -0.04 2.88 3.18 3ajdA1 ASN 31 HB3 0.03 -0.07 0.06 -0.04 2.79 2.77 3ajdA1 ASN 31 HD21 0.01 -0.08 -0.05 -0.04 7.03 6.88 3ajdA1 ASN 31 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.69 3ajdA1 LYS 32 H 0.07 0.35 -0.57 -0.55 8.42 7.71 3ajdA1 LYS 32 HA 0.10 0.12 0.76 -0.75 4.32 4.55 3ajdA1 LYS 32 HB2 0.27 0.09 0.11 -0.04 1.87 2.30 3ajdA1 LYS 32 HB3 0.39 -0.08 0.15 -0.04 1.79 2.21 3ajdA1 LYS 32 HG2 0.09 -0.02 -0.01 -0.04 1.46 1.48 3ajdA1 LYS 32 HG3 0.10 0.19 0.01 -0.04 1.46 1.71 3ajdA1 LYS 32 HD2 0.11 -0.03 -0.01 -0.04 1.69 1.72 3ajdA1 LYS 32 HD3 -0.04 -0.05 0.01 -0.04 1.68 1.57 3ajdA1 LYS 32 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 3ajdA1 LYS 32 HE3 0.07 0.05 -0.04 -0.04 2.99 3.02 3ajdA1 GLY 33 H 0.02 0.55 -0.27 -0.55 8.43 8.19 3ajdA1 GLY 33 HA2 -0.03 0.02 0.26 -0.51 4.01 3.75 3ajdA1 GLY 33 HA3 -0.04 0.07 0.62 -0.51 4.01 4.15 3ajdA1 VAL 34 H -0.02 0.38 -0.03 -0.55 8.24 8.02 3ajdA1 VAL 34 HA -0.17 0.15 0.70 -0.75 4.13 4.06 3ajdA1 VAL 34 HB -0.03 -0.05 -0.22 -0.04 2.12 1.78 3ajdA1 VAL 34 HG13 -0.10 -0.01 -0.18 -0.04 0.97 0.65 3ajdA1 VAL 34 HG23 -0.04 -0.02 -0.04 -0.04 0.95 0.80 3ajdA1 VAL 35 H -0.10 0.66 0.36 -0.55 8.24 8.61 3ajdA1 VAL 35 HA -0.08 0.17 0.90 -0.75 4.13 4.36 3ajdA1 VAL 35 HB -0.07 -0.14 0.18 -0.04 2.12 2.04 3ajdA1 VAL 35 HG13 -0.05 -0.00 -0.11 -0.04 0.97 0.76 3ajdA1 VAL 35 HG23 -0.06 0.05 -0.10 -0.04 0.95 0.79 3ajdA1 LEU 36 H -0.10 0.25 0.15 -0.55 8.37 8.13 3ajdA1 LEU 36 HA -0.06 0.30 1.06 -0.75 4.35 4.89 3ajdA1 LEU 36 HB2 -0.29 -0.01 0.03 -0.04 1.64 1.33 3ajdA1 LEU 36 HB3 -0.24 0.02 -0.11 -0.04 1.64 1.26 3ajdA1 LEU 36 HG -0.14 -0.04 -0.48 -0.04 1.64 0.94 3ajdA1 LEU 36 HD13 -0.32 0.01 -0.11 -0.04 0.93 0.46 3ajdA1 LEU 36 HD23 -0.07 0.01 -0.23 -0.04 0.89 0.56 3ajdA1 GLU 37 H 0.03 0.65 0.37 -0.55 8.60 9.10 3ajdA1 GLU 37 HA 0.05 0.12 0.93 -0.75 4.29 4.64 3ajdA1 GLU 37 HB2 0.00 -0.02 0.01 -0.04 2.09 2.04 3ajdA1 GLU 37 HB3 0.01 -0.02 0.15 -0.04 1.99 2.10 3ajdA1 GLU 37 HG2 0.07 0.25 -0.05 -0.04 2.34 2.57 3ajdA1 GLU 37 HG3 0.05 -0.09 0.12 -0.04 2.34 2.38 3ajdA1 LYS 38 H 0.11 0.09 0.18 -0.55 8.42 8.24 3ajdA1 LYS 38 HA 0.25 0.12 0.47 -0.75 4.32 4.40 3ajdA1 LYS 38 HB2 0.08 -0.04 0.05 -0.04 1.87 1.92 3ajdA1 LYS 38 HB3 0.06 0.13 0.11 -0.04 1.79 2.05 3ajdA1 LYS 38 HG2 0.11 -0.05 0.11 -0.04 1.46 1.59 3ajdA1 LYS 38 HG3 0.08 0.00 0.05 -0.04 1.46 1.55 3ajdA1 LYS 38 HD2 0.18 0.06 0.04 -0.04 1.69 1.93 3ajdA1 LYS 38 HD3 0.45 -0.00 -0.04 -0.04 1.68 2.04 3ajdA1 LYS 38 HE2 0.10 -0.01 -0.00 -0.04 2.99 3.05 3ajdA1 LYS 38 HE3 0.10 -0.01 0.01 -0.04 2.99 3.05 3ajdA1 THR 39 H -0.08 0.33 0.26 -0.55 8.28 8.24 3ajdA1 THR 39 HA 0.11 0.19 0.74 -0.75 4.39 4.67 3ajdA1 THR 39 HB 0.06 -0.09 0.12 -0.04 4.32 4.37 3ajdA1 THR 39 HG23 0.18 0.03 -0.28 -0.04 1.22 1.11 3ajdA1 PHE 40 H 0.30 0.20 0.11 -0.55 8.34 8.40 3ajdA1 PHE 40 HA -0.05 0.08 0.42 -0.75 4.62 4.33 3ajdA1 PHE 40 HB2 -0.05 0.05 0.23 -0.04 3.15 3.34 3ajdA1 PHE 40 HB3 -0.01 0.25 0.17 -0.04 3.06 3.43 3ajdA1 PHE 40 HD2 -0.06 0.04 -0.01 -0.04 7.28 7.20 3ajdA1 PHE 40 HE2 -0.01 -0.02 -0.13 -0.04 7.38 7.18 3ajdA1 PHE 40 HZ 0.18 0.01 -0.15 -0.04 7.32 7.31 3ajdA1 LEU 41 H -0.65 0.02 -0.34 -0.55 8.37 6.85 3ajdA1 LEU 41 HA -0.55 0.20 0.86 -0.75 4.35 4.10 3ajdA1 LEU 41 HB2 -0.89 -0.03 0.07 -0.04 1.64 0.75 3ajdA1 LEU 41 HB3 -1.32 -0.09 -0.02 -0.04 1.64 0.17 3ajdA1 LEU 41 HG -2.36 -0.05 -0.15 -0.04 1.64 -0.96 3ajdA1 LEU 41 HD13 -0.61 0.01 -0.08 -0.04 0.93 0.21 3ajdA1 LEU 41 HD23 -0.46 0.04 -0.04 -0.04 0.89 0.39 3ajdA1 ASP 42 H -0.23 0.21 0.15 -0.55 8.40 7.98 3ajdA1 ASP 42 HA -0.18 0.16 0.37 -0.75 4.63 4.23 3ajdA1 ASP 42 HB2 -0.01 -0.02 0.15 -0.04 2.71 2.80 3ajdA1 ASP 42 HB3 -0.04 0.04 0.11 -0.04 2.70 2.77 3ajdA1 TYR 43 H -0.63 -0.01 -0.42 -0.55 8.29 6.68 3ajdA1 TYR 43 HA -0.20 0.21 0.96 -0.75 4.56 4.78 3ajdA1 TYR 43 HB2 -0.07 0.10 0.22 -0.04 3.06 3.27 3ajdA1 TYR 43 HB3 -0.07 0.00 -0.01 -0.04 2.98 2.86 3ajdA1 TYR 43 HD2 -0.12 -0.04 -0.03 -0.04 7.15 6.92 3ajdA1 TYR 43 HE2 -0.15 0.01 -0.04 -0.04 6.85 6.64 3ajdA1 ALA 44 H -0.68 0.44 -0.14 -0.55 8.40 7.47 3ajdA1 ALA 44 HA -0.23 0.30 1.14 -0.75 4.34 4.79 3ajdA1 ALA 44 HB3 -0.37 -0.03 -0.01 -0.04 1.41 0.96 3ajdA1 PHE 45 H 0.04 0.57 0.32 -0.55 8.34 8.73 3ajdA1 PHE 45 HA 0.04 0.28 0.93 -0.75 4.62 5.12 3ajdA1 PHE 45 HB2 -0.02 -0.07 -0.08 -0.04 3.15 2.93 3ajdA1 PHE 45 HB3 -0.02 0.03 -0.09 -0.04 3.06 2.93 3ajdA1 PHE 45 HD2 -0.01 0.03 -0.28 -0.04 7.28 6.98 3ajdA1 PHE 45 HE2 0.01 -0.02 -0.12 -0.04 7.38 7.21 3ajdA1 PHE 45 HZ 0.01 -0.04 -0.18 -0.04 7.32 7.07 3ajdA1 GLU 46 H 0.16 0.68 0.27 -0.55 8.60 9.17 3ajdA1 GLU 46 HA -0.55 0.13 0.89 -0.75 4.29 4.00 3ajdA1 GLU 46 HB2 -0.12 -0.00 0.05 -0.04 2.09 1.97 3ajdA1 GLU 46 HB3 -0.08 -0.06 0.16 -0.04 1.99 1.97 3ajdA1 GLU 46 HG2 -0.33 0.06 -0.28 -0.04 2.34 1.75 3ajdA1 GLU 46 HG3 -1.07 0.01 0.01 -0.04 2.34 1.25 3ajdA1 VAL 47 H -0.25 0.74 0.31 -0.55 8.24 8.49 3ajdA1 VAL 47 HA -0.09 0.14 0.73 -0.75 4.13 4.15 3ajdA1 VAL 47 HB -0.10 -0.02 0.09 -0.04 2.12 2.05 3ajdA1 VAL 47 HG13 -0.09 -0.01 -0.22 -0.04 0.97 0.60 3ajdA1 VAL 47 HG23 -0.07 -0.01 -0.21 -0.04 0.95 0.62 3ajdA1 LYS 48 H -0.09 0.67 0.36 -0.55 8.42 8.80 3ajdA1 LYS 48 HA -0.09 0.10 0.63 -0.75 4.32 4.21 3ajdA1 LYS 48 HB2 -0.06 -0.00 0.03 -0.04 1.87 1.79 3ajdA1 LYS 48 HB3 -0.06 -0.02 0.02 -0.04 1.79 1.69 3ajdA1 LYS 48 HG2 -0.06 0.05 -0.10 -0.04 1.46 1.31 3ajdA1 LYS 48 HG3 -0.04 -0.02 -0.09 -0.04 1.46 1.27 3ajdA1 LYS 48 HD2 -0.10 0.05 -0.19 -0.04 1.69 1.41 3ajdA1 LYS 48 HD3 -0.07 -0.03 -0.10 -0.04 1.68 1.45 3ajdA1 LYS 48 HE2 -0.05 0.02 0.01 -0.04 2.99 2.93 3ajdA1 LYS 48 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.88 3ajdA1 LYS 49 H -0.09 0.33 0.27 -0.55 8.42 8.37 3ajdA1 LYS 49 HA -0.09 0.14 0.55 -0.75 4.32 4.17 3ajdA1 LYS 49 HB2 -0.09 0.05 -0.04 -0.04 1.87 1.75 3ajdA1 LYS 49 HB3 -0.07 0.08 0.11 -0.04 1.79 1.87 3ajdA1 LYS 49 HG2 -0.07 -0.12 0.04 -0.04 1.46 1.26 3ajdA1 LYS 49 HG3 -0.06 0.05 -0.06 -0.04 1.46 1.35 3ajdA1 LYS 49 HD2 -0.05 0.08 -0.15 -0.04 1.69 1.52 3ajdA1 LYS 49 HD3 -0.06 -0.15 -0.60 -0.04 1.68 0.84 3ajdA1 LYS 49 HE2 -0.05 -0.04 -0.07 -0.04 2.99 2.79 3ajdA1 LYS 49 HE3 -0.04 0.02 -0.06 -0.04 2.99 2.87 3ajdA1 SER 50 H -0.14 0.32 0.13 -0.55 8.46 8.23 3ajdA1 SER 50 HA -0.32 0.19 0.64 -0.75 4.49 4.25 3ajdA1 SER 50 HB2 -0.17 0.01 -0.18 -0.04 3.95 3.56 3ajdA1 SER 50 HB3 -0.17 -0.01 0.00 -0.04 3.93 3.72 3ajdA1 PRO 51 HA -0.16 0.09 0.54 -0.51 4.44 4.40 3ajdA1 PRO 51 HB2 -0.07 -0.01 0.10 -0.04 2.28 2.27 3ajdA1 PRO 51 HB3 -0.13 0.02 0.09 -0.04 2.02 1.96 3ajdA1 PRO 51 HG2 -0.71 -0.00 -0.04 -0.04 2.03 1.24 3ajdA1 PRO 51 HG3 -0.19 0.21 0.11 -0.04 2.03 2.12 3ajdA1 PRO 51 HD2 -1.03 0.05 0.02 -0.04 3.68 2.68 3ajdA1 PRO 51 HD3 -0.34 0.32 -0.13 -0.04 3.65 3.46 3ajdA1 PHE 52 H -0.76 0.15 -0.43 -0.55 8.34 6.75 3ajdA1 PHE 52 HA -0.01 0.14 0.61 -0.75 4.62 4.61 3ajdA1 PHE 52 HB2 -0.01 -0.03 -0.01 -0.04 3.15 3.06 3ajdA1 PHE 52 HB3 -0.01 0.10 -0.09 -0.04 3.06 3.02 3ajdA1 PHE 52 HD2 0.00 0.07 -0.40 -0.04 7.28 6.91 3ajdA1 PHE 52 HE2 0.02 0.08 -0.06 -0.04 7.38 7.38 3ajdA1 PHE 52 HZ 0.01 0.02 -0.06 -0.04 7.32 7.25 3ajdA1 SER 53 H 0.16 0.15 0.08 -0.55 8.46 8.29 3ajdA1 SER 53 HA 0.06 0.09 0.42 -0.75 4.49 4.30 3ajdA1 SER 53 HB2 0.03 -0.00 0.10 -0.04 3.95 4.04 3ajdA1 SER 53 HB3 0.01 0.00 0.02 -0.04 3.93 3.92 3ajdA1 ILE 54 H 0.07 0.18 0.17 -0.55 8.25 8.12 3ajdA1 ILE 54 HA 0.25 0.11 0.32 -0.75 4.18 4.11 3ajdA1 ILE 54 HB 0.05 0.05 0.09 -0.04 1.89 2.04 3ajdA1 ILE 54 HG12 -0.01 0.02 -0.10 -0.04 1.49 1.36 3ajdA1 ILE 54 HG13 0.19 -0.01 -0.04 -0.04 1.21 1.30 3ajdA1 ILE 54 HG23 0.09 -0.00 -0.11 -0.04 0.93 0.87 3ajdA1 ILE 54 HD13 0.02 0.01 -0.06 -0.04 0.88 0.81 3ajdA1 GLY 55 H -0.04 0.04 -0.36 -0.55 8.43 7.52 3ajdA1 GLY 55 HA2 -0.55 0.17 0.62 -0.51 4.01 3.74 3ajdA1 GLY 55 HA3 -0.45 0.03 0.27 -0.51 4.01 3.34 3ajdA1 SER 56 H -0.03 0.47 -0.38 -0.55 8.46 7.97 3ajdA1 SER 56 HA -0.12 0.21 0.77 -0.75 4.49 4.59 3ajdA1 SER 56 HB2 -0.07 0.00 0.12 -0.04 3.95 3.96 3ajdA1 SER 56 HB3 -0.04 -0.10 -0.01 -0.04 3.93 3.74 3ajdA1 THR 57 H -0.03 0.12 -0.22 -0.55 8.28 7.60 3ajdA1 THR 57 HA -0.24 0.22 0.48 -0.75 4.39 4.09 3ajdA1 THR 57 HB -0.08 -0.03 0.09 -0.04 4.32 4.26 3ajdA1 THR 57 HG23 -0.13 0.04 -0.06 -0.04 1.22 1.04 3ajdA1 PRO 58 HA -0.56 0.14 0.52 -0.51 4.44 4.02 3ajdA1 PRO 58 HB2 -0.57 0.06 -0.01 -0.04 2.28 1.72 3ajdA1 PRO 58 HB3 -0.32 0.07 0.09 -0.04 2.02 1.82 3ajdA1 PRO 58 HG2 -0.11 -0.01 0.08 -0.04 2.03 1.95 3ajdA1 PRO 58 HG3 -0.10 0.09 0.07 -0.04 2.03 2.05 3ajdA1 PRO 58 HD2 -0.21 0.09 0.22 -0.04 3.68 3.74 3ajdA1 PRO 58 HD3 -0.20 0.21 0.15 -0.04 3.65 3.77 3ajdA1 GLU 59 H -0.12 0.13 -0.18 -0.55 8.60 7.89 3ajdA1 GLU 59 HA -0.19 0.14 0.35 -0.75 4.29 3.84 3ajdA1 GLU 59 HB2 0.29 -0.02 -0.03 -0.04 2.09 2.28 3ajdA1 GLU 59 HB3 0.39 0.03 -0.12 -0.04 1.99 2.25 3ajdA1 GLU 59 HG2 0.34 0.04 -0.07 -0.04 2.34 2.61 3ajdA1 GLU 59 HG3 0.40 0.04 -0.05 -0.04 2.34 2.69 3ajdA1 TYR 60 H -0.12 0.06 -0.39 -0.55 8.29 7.29 3ajdA1 TYR 60 HA -0.76 0.07 0.46 -0.75 4.56 3.58 3ajdA1 TYR 60 HB2 -0.34 0.05 0.09 -0.04 3.06 2.81 3ajdA1 TYR 60 HB3 -0.22 0.11 -0.01 -0.04 2.98 2.82 3ajdA1 TYR 60 HD2 -0.17 0.01 -0.13 -0.04 7.15 6.82 3ajdA1 TYR 60 HE2 -0.03 -0.03 0.01 -0.04 6.85 6.75 3ajdA1 LEU 61 H -0.21 0.35 -0.20 -0.55 8.37 7.76 3ajdA1 LEU 61 HA -0.16 0.02 0.35 -0.75 4.35 3.80 3ajdA1 LEU 61 HB2 -0.18 -0.00 0.08 -0.04 1.64 1.49 3ajdA1 LEU 61 HB3 -0.61 0.08 0.18 -0.04 1.64 1.24 3ajdA1 LEU 61 HG -0.10 0.06 -0.22 -0.04 1.64 1.34 3ajdA1 LEU 61 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.85 3ajdA1 LEU 61 HD23 -0.23 -0.02 -0.02 -0.04 0.89 0.58 3ajdA1 PHE 62 H -0.56 0.44 -0.31 -0.55 8.34 7.35 3ajdA1 PHE 62 HA -0.26 0.10 0.59 -0.75 4.62 4.29 3ajdA1 PHE 62 HB2 -1.26 -0.04 0.02 -0.04 3.15 1.83 3ajdA1 PHE 62 HB3 -0.70 -0.00 0.11 -0.04 3.06 2.42 3ajdA1 PHE 62 HD2 -0.30 0.00 -0.13 -0.04 7.28 6.81 3ajdA1 PHE 62 HE2 -0.05 -0.04 -0.06 -0.04 7.38 7.18 3ajdA1 PHE 62 HZ -0.05 -0.04 -0.03 -0.04 7.32 7.16 3ajdA1 GLY 63 H -0.34 0.37 -0.54 -0.55 8.43 7.37 3ajdA1 GLY 63 HA2 -0.26 -0.02 0.20 -0.51 4.01 3.42 3ajdA1 GLY 63 HA3 -0.09 0.38 0.34 -0.51 4.01 4.13 3ajdA1 TYR 64 H -0.17 0.51 -0.03 -0.55 8.29 8.05 3ajdA1 TYR 64 HA 0.05 0.16 0.54 -0.75 4.56 4.56 3ajdA1 TYR 64 HB2 0.10 -0.01 -0.03 -0.04 3.06 3.07 3ajdA1 TYR 64 HB3 0.18 -0.12 -0.01 -0.04 2.98 2.98 3ajdA1 TYR 64 HD2 0.12 -0.00 -0.21 -0.04 7.15 7.02 3ajdA1 TYR 64 HE2 0.12 0.02 -0.07 -0.04 6.85 6.87 3ajdA1 TYR 65 H -0.21 0.27 -0.14 -0.55 8.29 7.66 3ajdA1 TYR 65 HA 0.09 0.17 0.49 -0.75 4.56 4.56 3ajdA1 TYR 65 HB2 0.14 -0.04 -0.18 -0.04 3.06 2.93 3ajdA1 TYR 65 HB3 0.16 0.04 -0.21 -0.04 2.98 2.94 3ajdA1 TYR 65 HD2 0.19 0.00 -0.50 -0.04 7.15 6.80 3ajdA1 TYR 65 HE2 0.18 -0.03 -0.18 -0.04 6.85 6.77 3ajdA1 MET 66 H 0.25 0.61 0.20 -0.55 8.47 8.98 3ajdA1 MET 66 HA 0.15 0.23 0.83 -0.75 4.52 4.97 3ajdA1 MET 66 HB2 0.05 0.07 -0.06 -0.04 2.15 2.17 3ajdA1 MET 66 HB3 0.08 -0.07 0.10 -0.04 2.03 2.10 3ajdA1 MET 66 HG2 0.06 -0.08 -0.08 -0.04 2.63 2.49 3ajdA1 MET 66 HG3 0.11 0.09 -0.39 -0.04 2.56 2.32 3ajdA1 MET 66 HE3 0.02 0.01 -0.11 -0.04 2.10 1.97 3ajdA1 PRO 67 HA 0.20 0.23 0.76 -0.51 4.44 5.13 3ajdA1 PRO 67 HB2 0.15 -0.03 0.05 -0.04 2.28 2.41 3ajdA1 PRO 67 HB3 0.17 0.01 0.05 -0.04 2.02 2.20 3ajdA1 PRO 67 HG2 0.20 -0.01 -0.00 -0.04 2.03 2.18 3ajdA1 PRO 67 HG3 0.52 0.06 -0.10 -0.04 2.03 2.46 3ajdA1 PRO 67 HD2 0.34 0.07 0.20 -0.04 3.68 4.25 3ajdA1 PRO 67 HD3 0.45 0.27 0.09 -0.04 3.65 4.43 3ajdA1 GLN 68 H 0.15 0.59 0.21 -0.55 8.47 8.88 3ajdA1 GLN 68 HA 0.10 0.02 0.43 -0.75 4.36 4.15 3ajdA1 GLN 68 HB2 0.05 -0.11 0.00 -0.04 2.15 2.06 3ajdA1 GLN 68 HB3 0.08 0.14 -0.23 -0.04 2.02 1.96 3ajdA1 GLN 68 HG2 0.06 0.04 -0.29 -0.04 2.40 2.17 3ajdA1 GLN 68 HG3 0.01 0.13 -0.45 -0.04 2.39 2.04 3ajdA1 GLN 68 HE21 0.04 0.02 -0.34 -0.04 6.97 6.65 3ajdA1 GLN 68 HE22 0.01 -0.06 -0.32 -0.04 7.69 7.28 3ajdA1 SER 69 H 0.08 0.10 0.11 -0.55 8.46 8.20 3ajdA1 SER 69 HA 0.18 0.16 0.43 -0.75 4.49 4.51 3ajdA1 SER 69 HB2 0.05 -0.07 0.18 -0.04 3.95 4.07 3ajdA1 SER 69 HB3 0.10 0.14 0.16 -0.04 3.93 4.29 3ajdA1 ILE 70 H -0.58 0.18 0.14 -0.55 8.25 7.45 3ajdA1 ILE 70 HA -0.33 0.18 0.46 -0.75 4.18 3.75 3ajdA1 ILE 70 HB -1.83 0.06 0.04 -0.04 1.89 0.11 3ajdA1 ILE 70 HG12 -0.02 0.02 -0.09 -0.04 1.49 1.35 3ajdA1 ILE 70 HG13 -0.24 0.01 0.02 -0.04 1.21 0.96 3ajdA1 ILE 70 HG23 -0.53 0.01 -0.06 -0.04 0.93 0.31 3ajdA1 ILE 70 HD13 -0.16 0.01 -0.07 -0.04 0.88 0.63 3ajdA1 SER 71 H -0.19 0.02 -0.12 -0.55 8.46 7.62 3ajdA1 SER 71 HA -0.28 0.10 0.29 -0.75 4.49 3.85 3ajdA1 SER 71 HB2 -0.06 -0.09 -0.04 -0.04 3.95 3.73 3ajdA1 SER 71 HB3 -0.20 0.08 -0.11 -0.04 3.93 3.66 3ajdA1 SER 72 H -0.22 0.05 -0.48 -0.55 8.46 7.27 3ajdA1 SER 72 HA -0.80 0.08 0.32 -0.75 4.49 3.34 3ajdA1 SER 72 HB2 -0.03 -0.03 0.03 -0.04 3.95 3.88 3ajdA1 SER 72 HB3 -0.00 -0.07 0.02 -0.04 3.93 3.84 3ajdA1 MET 73 H -0.17 0.33 -0.62 -0.55 8.47 7.46 3ajdA1 MET 73 HA 0.17 0.07 0.55 -0.75 4.52 4.56 3ajdA1 MET 73 HB2 -0.05 0.16 0.01 -0.04 2.15 2.23 3ajdA1 MET 73 HB3 0.10 -0.04 0.01 -0.04 2.03 2.05 3ajdA1 MET 73 HG2 -0.11 -0.02 -0.14 -0.04 2.63 2.32 3ajdA1 MET 73 HG3 -0.10 0.16 -0.11 -0.04 2.56 2.46 3ajdA1 MET 73 HE3 -0.04 0.01 -0.41 -0.04 2.10 1.62 3ajdA1 ILE 74 H -0.26 0.44 -0.34 -0.55 8.25 7.54 3ajdA1 ILE 74 HA -0.03 0.05 0.40 -0.75 4.18 3.83 3ajdA1 ILE 74 HB -0.43 0.15 0.07 -0.04 1.89 1.64 3ajdA1 ILE 74 HG12 -0.37 -0.03 -0.11 -0.04 1.49 0.94 3ajdA1 ILE 74 HG13 -0.24 0.12 -0.02 -0.04 1.21 1.03 3ajdA1 ILE 74 HG23 -0.67 -0.02 -0.18 -0.04 0.93 0.01 3ajdA1 ILE 74 HD13 -0.55 -0.02 -0.10 -0.04 0.88 0.17 3ajdA1 PRO 75 HA -0.11 0.03 0.28 -0.51 4.44 4.13 3ajdA1 PRO 75 HB2 -0.08 0.04 -0.05 -0.04 2.28 2.15 3ajdA1 PRO 75 HB3 -0.08 -0.01 -0.06 -0.04 2.02 1.84 3ajdA1 PRO 75 HG2 -0.17 -0.01 -0.04 -0.04 2.03 1.77 3ajdA1 PRO 75 HG3 -0.19 0.02 -0.04 -0.04 2.03 1.78 3ajdA1 PRO 75 HD2 -0.29 0.29 -0.21 -0.04 3.68 3.44 3ajdA1 PRO 75 HD3 -0.49 0.22 0.08 -0.04 3.65 3.42 3ajdA1 PRO 76 HA -0.11 0.04 0.38 -0.51 4.44 4.23 3ajdA1 PRO 76 HB2 -0.77 0.10 -0.10 -0.04 2.28 1.47 3ajdA1 PRO 76 HB3 -0.29 0.02 -0.07 -0.04 2.02 1.63 3ajdA1 PRO 76 HG2 0.02 0.03 0.01 -0.04 2.03 2.05 3ajdA1 PRO 76 HG3 -0.06 -0.05 -0.04 -0.04 2.03 1.84 3ajdA1 PRO 76 HD2 -0.04 0.24 -0.43 -0.04 3.68 3.42 3ajdA1 PRO 76 HD3 -0.07 0.07 -0.06 -0.04 3.65 3.54 3ajdA1 ILE 77 H -0.07 0.33 -0.32 -0.55 8.25 7.64 3ajdA1 ILE 77 HA -0.00 0.05 0.34 -0.75 4.18 3.82 3ajdA1 ILE 77 HB 0.19 0.09 0.11 -0.04 1.89 2.24 3ajdA1 ILE 77 HG12 0.17 -0.03 -0.02 -0.04 1.49 1.57 3ajdA1 ILE 77 HG13 0.06 0.03 0.01 -0.04 1.21 1.27 3ajdA1 ILE 77 HG23 0.23 -0.01 -0.15 -0.04 0.93 0.96 3ajdA1 ILE 77 HD13 0.28 -0.02 -0.09 -0.04 0.88 1.00 3ajdA1 VAL 78 H 0.01 0.52 -0.13 -0.55 8.24 8.09 3ajdA1 VAL 78 HA 0.09 0.02 0.32 -0.75 4.13 3.80 3ajdA1 VAL 78 HB -0.04 0.04 0.02 -0.04 2.12 2.11 3ajdA1 VAL 78 HG13 -0.00 -0.02 -0.21 -0.04 0.97 0.70 3ajdA1 VAL 78 HG23 0.05 -0.01 -0.10 -0.04 0.95 0.86 3ajdA1 LEU 79 H -0.03 0.46 -0.24 -0.55 8.37 8.02 3ajdA1 LEU 79 HA -0.00 -0.02 0.31 -0.75 4.35 3.88 3ajdA1 LEU 79 HB2 -0.03 -0.05 0.02 -0.04 1.64 1.55 3ajdA1 LEU 79 HB3 -0.04 0.08 0.01 -0.04 1.64 1.66 3ajdA1 LEU 79 HG -0.00 0.03 -0.25 -0.04 1.64 1.38 3ajdA1 LEU 79 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.80 3ajdA1 LEU 79 HD23 -0.02 -0.05 -0.26 -0.04 0.89 0.52 3ajdA1 ASN 80 H -0.02 0.42 -0.26 -0.55 8.53 8.11 3ajdA1 ASN 80 HA -0.01 -0.00 0.27 -0.75 4.76 4.26 3ajdA1 ASN 80 HB2 0.02 0.21 -0.15 -0.04 2.88 2.92 3ajdA1 ASN 80 HB3 0.01 0.09 -0.20 -0.04 2.79 2.65 3ajdA1 ASN 80 HD21 0.01 -0.09 -0.02 -0.04 7.03 6.89 3ajdA1 ASN 80 HD22 0.01 0.02 -0.01 -0.04 7.74 7.71 3ajdA1 PRO 81 HA 0.02 -0.00 0.35 -0.51 4.44 4.30 3ajdA1 PRO 81 HB2 0.02 0.13 -0.15 -0.04 2.28 2.24 3ajdA1 PRO 81 HB3 0.01 -0.07 -0.07 -0.04 2.02 1.85 3ajdA1 PRO 81 HG2 -0.02 0.05 -0.11 -0.04 2.03 1.91 3ajdA1 PRO 81 HG3 -0.03 -0.04 -0.03 -0.04 2.03 1.89 3ajdA1 PRO 81 HD2 -0.04 0.09 0.09 -0.04 3.68 3.78 3ajdA1 PRO 81 HD3 -0.04 0.06 -0.02 -0.04 3.65 3.60 3ajdA1 ARG 82 H 0.03 0.04 0.14 -0.55 8.46 8.13 3ajdA1 ARG 82 HA 0.02 0.19 0.68 -0.75 4.34 4.48 3ajdA1 ARG 82 HB2 0.04 -0.06 0.05 -0.04 1.90 1.89 3ajdA1 ARG 82 HB3 0.02 -0.12 0.06 -0.04 1.80 1.73 3ajdA1 ARG 82 HG2 0.02 0.04 0.03 -0.04 1.67 1.72 3ajdA1 ARG 82 HG3 0.02 0.12 0.03 -0.04 1.67 1.80 3ajdA1 ARG 82 HD2 0.02 0.04 0.01 -0.04 3.22 3.25 3ajdA1 ARG 82 HD3 0.03 0.00 -0.00 -0.04 3.22 3.21 3ajdA1 GLU 83 H 0.02 0.15 0.13 -0.55 8.60 8.35 3ajdA1 GLU 83 HA 0.02 0.19 0.33 -0.75 4.29 4.08 3ajdA1 GLU 83 HB2 0.01 -0.11 0.10 -0.04 2.09 2.06 3ajdA1 GLU 83 HB3 0.02 0.03 0.03 -0.04 1.99 2.02 3ajdA1 GLU 83 HG2 0.01 0.22 -0.06 -0.04 2.34 2.47 3ajdA1 GLU 83 HG3 0.01 -0.03 0.08 -0.04 2.34 2.35 3ajdA1 ASP 84 H 0.03 -0.01 -0.29 -0.55 8.40 7.58 3ajdA1 ASP 84 HA 0.04 0.20 0.77 -0.75 4.63 4.88 3ajdA1 ASP 84 HB2 0.02 0.02 0.15 -0.04 2.71 2.86 3ajdA1 ASP 84 HB3 0.02 -0.01 0.02 -0.04 2.70 2.69 3ajdA1 ASP 85 H 0.06 0.43 -0.44 -0.55 8.40 7.90 3ajdA1 ASP 85 HA 0.10 0.07 0.60 -0.75 4.63 4.65 3ajdA1 ASP 85 HB2 0.07 0.24 0.06 -0.04 2.71 3.04 3ajdA1 ASP 85 HB3 0.10 -0.01 -0.10 -0.04 2.70 2.65 3ajdA1 PHE 86 H 0.24 0.11 0.25 -0.55 8.34 8.39 3ajdA1 PHE 86 HA 0.10 0.22 0.85 -0.75 4.62 5.03 3ajdA1 PHE 86 HB2 0.01 0.05 0.10 -0.04 3.15 3.27 3ajdA1 PHE 86 HB3 0.01 -0.11 0.32 -0.04 3.06 3.24 3ajdA1 PHE 86 HD2 -0.10 0.13 0.11 -0.04 7.28 7.38 3ajdA1 PHE 86 HE2 -0.29 -0.02 -0.14 -0.04 7.38 6.89 3ajdA1 PHE 86 HZ -0.17 -0.04 -0.12 -0.04 7.32 6.95 3ajdA1 ILE 87 H 0.15 0.76 0.32 -0.55 8.25 8.92 3ajdA1 ILE 87 HA 0.07 0.32 1.06 -0.75 4.18 4.88 3ajdA1 ILE 87 HB 0.04 0.03 0.06 -0.04 1.89 1.97 3ajdA1 ILE 87 HG12 0.07 -0.02 -0.26 -0.04 1.49 1.24 3ajdA1 ILE 87 HG13 0.09 0.05 -0.40 -0.04 1.21 0.91 3ajdA1 ILE 87 HG23 -0.03 -0.03 -0.28 -0.04 0.93 0.55 3ajdA1 ILE 87 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.71 3ajdA1 LEU 88 H -0.28 0.51 0.41 -0.55 8.37 8.46 3ajdA1 LEU 88 HA -0.37 0.24 1.05 -0.75 4.35 4.51 3ajdA1 LEU 88 HB2 -2.40 0.07 -0.03 -0.04 1.64 -0.76 3ajdA1 LEU 88 HB3 -0.76 -0.02 0.17 -0.04 1.64 0.98 3ajdA1 LEU 88 HG -0.28 -0.10 -0.34 -0.04 1.64 0.87 3ajdA1 LEU 88 HD13 -0.22 0.06 -0.07 -0.04 0.93 0.66 3ajdA1 LEU 88 HD23 -0.40 0.00 -0.09 -0.04 0.89 0.36 3ajdA1 ASP 89 H -0.11 0.84 0.28 -0.55 8.40 8.86 3ajdA1 ASP 89 HA -0.06 0.15 0.88 -0.75 4.63 4.85 3ajdA1 ASP 89 HB2 -0.03 0.05 -0.05 -0.04 2.71 2.65 3ajdA1 ASP 89 HB3 -0.02 -0.05 0.19 -0.04 2.70 2.78 3ajdA1 MET 90 H -0.06 0.66 0.23 -0.55 8.47 8.75 3ajdA1 MET 90 HA -0.02 0.04 0.37 -0.75 4.52 4.15 3ajdA1 MET 90 HB2 -0.02 -0.01 0.16 -0.04 2.15 2.23 3ajdA1 MET 90 HB3 -0.01 -0.08 -0.01 -0.04 2.03 1.89 3ajdA1 MET 90 HG2 -0.07 -0.01 -0.06 -0.04 2.63 2.44 3ajdA1 MET 90 HG3 -0.09 0.12 -0.07 -0.04 2.56 2.48 3ajdA1 MET 90 HE3 0.01 -0.03 -0.07 -0.04 2.10 1.97 3ajdA1 CYS 91 H -0.02 0.14 -0.14 -0.55 8.50 7.94 3ajdA1 CYS 91 HA 0.02 0.07 0.80 -0.75 4.58 4.73 3ajdA1 CYS 91 HB2 -0.03 0.25 0.26 -0.04 2.97 3.40 3ajdA1 CYS 91 HB3 -0.04 -0.05 0.21 -0.04 2.97 3.06 3ajdA1 ALA 92 H 0.02 0.72 0.13 -0.55 8.40 8.73 3ajdA1 ALA 92 HA 0.01 0.10 0.31 -0.75 4.34 4.01 3ajdA1 ALA 92 HB3 0.00 0.02 -0.07 -0.04 1.41 1.33 3ajdA1 ALA 93 H 0.02 0.03 -0.02 -0.55 8.40 7.89 3ajdA1 ALA 93 HA 0.02 0.04 0.27 -0.75 4.34 3.92 3ajdA1 ALA 93 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 3ajdA1 PRO 94 HA 0.03 0.02 0.32 -0.51 4.44 4.30 3ajdA1 PRO 94 HB2 0.04 0.10 0.02 -0.04 2.28 2.40 3ajdA1 PRO 94 HB3 0.03 0.02 0.09 -0.04 2.02 2.12 3ajdA1 PRO 94 HG2 0.05 -0.08 0.07 -0.04 2.03 2.03 3ajdA1 PRO 94 HG3 0.05 0.08 0.09 -0.04 2.03 2.20 3ajdA1 PRO 94 HD2 0.04 0.09 0.33 -0.04 3.68 4.09 3ajdA1 PRO 94 HD3 0.03 0.11 0.22 -0.04 3.65 3.96 3ajdA1 GLY 95 H 0.03 0.28 0.14 -0.55 8.43 8.33 3ajdA1 GLY 95 HA2 0.03 0.00 0.30 -0.51 4.01 3.83 3ajdA1 GLY 95 HA3 0.02 0.31 0.76 -0.51 4.01 4.60 3ajdA1 GLY 96 H 0.05 0.11 -0.02 -0.55 8.43 8.02 3ajdA1 GLY 96 HA2 0.05 0.19 0.43 -0.51 4.01 4.17 3ajdA1 GLY 96 HA3 0.06 0.08 0.28 -0.51 4.01 3.92 3ajdA1 LYS 97 H 0.05 0.08 -0.09 -0.55 8.42 7.90 3ajdA1 LYS 97 HA 0.12 0.18 0.38 -0.75 4.32 4.24 3ajdA1 LYS 97 HB2 0.03 -0.01 0.03 -0.04 1.87 1.88 3ajdA1 LYS 97 HB3 0.02 0.04 -0.02 -0.04 1.79 1.78 3ajdA1 LYS 97 HG2 0.04 0.24 -0.01 -0.04 1.46 1.68 3ajdA1 LYS 97 HG3 0.05 -0.13 0.00 -0.04 1.46 1.34 3ajdA1 LYS 97 HD2 0.04 -0.02 -0.04 -0.04 1.69 1.64 3ajdA1 LYS 97 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 3ajdA1 LYS 97 HE2 0.15 -0.03 -0.05 -0.04 2.99 3.03 3ajdA1 LYS 97 HE3 -0.02 0.11 0.04 -0.04 2.99 3.09 3ajdA1 THR 98 H 0.04 0.00 -0.31 -0.55 8.28 7.47 3ajdA1 THR 98 HA 0.02 0.06 0.23 -0.75 4.39 3.94 3ajdA1 THR 98 HB 0.02 0.13 -0.00 -0.04 4.32 4.43 3ajdA1 THR 98 HG23 0.02 0.01 -0.16 -0.04 1.22 1.04 3ajdA1 THR 99 H 0.04 0.58 -0.26 -0.55 8.28 8.10 3ajdA1 THR 99 HA 0.03 0.03 0.39 -0.75 4.39 4.08 3ajdA1 THR 99 HB 0.02 0.03 0.00 -0.04 4.32 4.33 3ajdA1 THR 99 HG23 0.01 0.03 -0.10 -0.04 1.22 1.12 3ajdA1 HIS 100 H 0.14 0.32 -0.37 -0.55 8.41 7.95 3ajdA1 HIS 100 HA -0.01 0.02 0.41 -0.75 4.63 4.30 3ajdA1 HIS 100 HB2 0.02 0.11 0.09 -0.04 3.26 3.44 3ajdA1 HIS 100 HB3 0.01 0.06 0.12 -0.04 3.20 3.34 3ajdA1 HIS 100 HD2 -0.03 -0.06 0.03 -0.04 6.97 6.87 3ajdA1 HIS 100 HE1 0.08 0.15 0.05 -0.04 7.75 7.99 3ajdA1 LEU 101 H 0.05 0.65 -0.11 -0.55 8.37 8.41 3ajdA1 LEU 101 HA -0.07 0.03 0.35 -0.75 4.35 3.91 3ajdA1 LEU 101 HB2 0.01 0.14 0.09 -0.04 1.64 1.83 3ajdA1 LEU 101 HB3 -0.01 -0.00 -0.09 -0.04 1.64 1.50 3ajdA1 LEU 101 HG -0.04 0.07 -0.00 -0.04 1.64 1.62 3ajdA1 LEU 101 HD13 -0.02 -0.04 -0.15 -0.04 0.93 0.68 3ajdA1 LEU 101 HD23 -0.06 -0.00 -0.05 -0.04 0.89 0.73 3ajdA1 ALA 102 H 0.03 0.43 -0.31 -0.55 8.40 8.00 3ajdA1 ALA 102 HA 0.02 0.07 0.25 -0.75 4.34 3.93 3ajdA1 ALA 102 HB3 0.02 0.02 0.02 -0.04 1.41 1.44 3ajdA1 GLN 103 H 0.03 0.53 -0.19 -0.55 8.47 8.30 3ajdA1 GLN 103 HA -0.02 0.00 0.48 -0.75 4.36 4.07 3ajdA1 GLN 103 HB2 -0.01 0.02 0.12 -0.04 2.15 2.24 3ajdA1 GLN 103 HB3 0.06 0.18 0.20 -0.04 2.02 2.42 3ajdA1 GLN 103 HG2 -0.20 0.05 -0.21 -0.04 2.40 2.00 3ajdA1 GLN 103 HG3 -0.12 -0.12 0.03 -0.04 2.39 2.14 3ajdA1 GLN 103 HE21 -0.46 0.27 0.11 -0.04 6.97 6.85 3ajdA1 GLN 103 HE22 -0.78 -0.04 0.03 -0.04 7.69 6.86 3ajdA1 LEU 104 H 0.01 0.58 -0.17 -0.55 8.37 8.25 3ajdA1 LEU 104 HA -0.04 -0.03 0.34 -0.75 4.35 3.86 3ajdA1 LEU 104 HB2 -0.04 0.13 0.08 -0.04 1.64 1.76 3ajdA1 LEU 104 HB3 -0.03 0.02 -0.01 -0.04 1.64 1.58 3ajdA1 LEU 104 HG -0.04 0.17 -0.02 -0.04 1.64 1.71 3ajdA1 LEU 104 HD13 -0.22 -0.04 -0.21 -0.04 0.93 0.43 3ajdA1 LEU 104 HD23 0.04 -0.03 -0.05 -0.04 0.89 0.81 3ajdA1 MET 105 H -0.00 0.37 -0.40 -0.55 8.47 7.89 3ajdA1 MET 105 HA 0.01 0.07 0.41 -0.75 4.52 4.25 3ajdA1 MET 105 HB2 0.02 -0.03 0.01 -0.04 2.15 2.10 3ajdA1 MET 105 HB3 0.02 0.09 0.04 -0.04 2.03 2.14 3ajdA1 MET 105 HG2 0.02 0.09 -0.37 -0.04 2.63 2.33 3ajdA1 MET 105 HG3 0.01 0.03 -0.19 -0.04 2.56 2.36 3ajdA1 MET 105 HE3 0.07 0.02 -0.16 -0.04 2.10 1.99 3ajdA1 LYS 106 H -0.01 0.42 -0.55 -0.55 8.42 7.73 3ajdA1 LYS 106 HA -0.01 0.04 0.30 -0.75 4.32 3.89 3ajdA1 LYS 106 HB2 -0.00 0.08 -0.06 -0.04 1.87 1.84 3ajdA1 LYS 106 HB3 -0.00 -0.05 0.19 -0.04 1.79 1.89 3ajdA1 LYS 106 HG2 -0.02 0.04 0.01 -0.04 1.46 1.45 3ajdA1 LYS 106 HG3 -0.01 0.09 -0.19 -0.04 1.46 1.30 3ajdA1 LYS 106 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.57 3ajdA1 LYS 106 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 3ajdA1 LYS 106 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.92 3ajdA1 LYS 106 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.97 3ajdA1 ASN 107 H 0.01 0.52 -0.17 -0.55 8.53 8.34 3ajdA1 ASN 107 HA 0.02 -0.14 0.26 -0.75 4.76 4.15 3ajdA1 ASN 107 HB2 0.01 0.07 -0.40 -0.04 2.88 2.51 3ajdA1 ASN 107 HB3 0.01 0.01 0.22 -0.04 2.79 2.99 3ajdA1 ASN 107 HD21 0.01 0.47 0.23 -0.04 7.03 7.70 3ajdA1 ASN 107 HD22 0.01 0.04 0.04 -0.04 7.74 7.79 3ajdA1 LYS 108 H 0.02 0.40 -0.46 -0.55 8.42 7.83 3ajdA1 LYS 108 HA 0.02 0.10 0.80 -0.75 4.32 4.49 3ajdA1 LYS 108 HB2 0.02 0.12 0.14 -0.04 1.87 2.11 3ajdA1 LYS 108 HB3 0.02 -0.16 0.14 -0.04 1.79 1.75 3ajdA1 LYS 108 HG2 0.01 0.22 -0.10 -0.04 1.46 1.54 3ajdA1 LYS 108 HG3 0.01 -0.13 0.01 -0.04 1.46 1.31 3ajdA1 LYS 108 HD2 0.01 -0.09 0.03 -0.04 1.69 1.60 3ajdA1 LYS 108 HD3 0.01 0.12 -0.17 -0.04 1.68 1.61 3ajdA1 LYS 108 HE2 0.01 0.10 -0.00 -0.04 2.99 3.05 3ajdA1 LYS 108 HE3 0.01 -0.08 0.00 -0.04 2.99 2.88 3ajdA1 GLY 109 H 0.03 -0.06 0.19 -0.55 8.43 8.05 3ajdA1 GLY 109 HA2 0.06 -0.10 0.36 -0.51 4.01 3.82 3ajdA1 GLY 109 HA3 0.07 0.19 0.46 -0.51 4.01 4.22 3ajdA1 THR 110 H 0.17 0.54 0.32 -0.55 8.28 8.76 3ajdA1 THR 110 HA 0.13 0.41 0.93 -0.75 4.39 5.11 3ajdA1 THR 110 HB 0.45 -0.10 0.09 -0.04 4.32 4.72 3ajdA1 THR 110 HG23 0.31 -0.03 -0.19 -0.04 1.22 1.27 3ajdA1 ILE 111 H 0.11 0.68 0.27 -0.55 8.25 8.75 3ajdA1 ILE 111 HA 0.08 0.22 0.88 -0.75 4.18 4.60 3ajdA1 ILE 111 HB 0.05 -0.08 -0.05 -0.04 1.89 1.77 3ajdA1 ILE 111 HG12 0.03 -0.00 -0.17 -0.04 1.49 1.32 3ajdA1 ILE 111 HG13 0.06 0.08 -0.41 -0.04 1.21 0.91 3ajdA1 ILE 111 HG23 0.01 -0.04 -0.32 -0.04 0.93 0.54 3ajdA1 ILE 111 HD13 0.03 -0.01 -0.25 -0.04 0.88 0.60 3ajdA1 VAL 112 H 0.04 0.81 0.33 -0.55 8.24 8.86 3ajdA1 VAL 112 HA 0.12 0.21 0.92 -0.75 4.13 4.63 3ajdA1 VAL 112 HB 0.08 -0.03 0.17 -0.04 2.12 2.30 3ajdA1 VAL 112 HG13 0.25 -0.01 -0.15 -0.04 0.97 1.01 3ajdA1 VAL 112 HG23 0.37 0.02 -0.09 -0.04 0.95 1.20 3ajdA1 ALA 113 H 0.03 0.78 0.21 -0.55 8.40 8.88 3ajdA1 ALA 113 HA -0.01 0.16 0.94 -0.75 4.34 4.67 3ajdA1 ALA 113 HB3 0.01 -0.02 -0.07 -0.04 1.41 1.28 3ajdA1 VAL 114 H -0.00 0.66 0.30 -0.55 8.24 8.64 3ajdA1 VAL 114 HA -0.05 0.34 1.03 -0.75 4.13 4.69 3ajdA1 VAL 114 HB 0.04 0.14 0.17 -0.04 2.12 2.44 3ajdA1 VAL 114 HG13 0.01 -0.05 -0.13 -0.04 0.97 0.76 3ajdA1 VAL 114 HG23 0.07 0.01 -0.21 -0.04 0.95 0.77 3ajdA1 GLU 115 H -0.03 0.68 0.44 -0.55 8.60 9.14 3ajdA1 GLU 115 HA 0.05 0.03 0.88 -0.75 4.29 4.51 3ajdA1 GLU 115 HB2 0.01 -0.04 -0.17 -0.04 2.09 1.85 3ajdA1 GLU 115 HB3 -0.01 0.10 0.01 -0.04 1.99 2.05 3ajdA1 GLU 115 HG2 0.01 0.01 -0.28 -0.04 2.34 2.04 3ajdA1 GLU 115 HG3 0.01 0.09 -0.22 -0.04 2.34 2.18 3ajdA1 ILE 116 H 0.11 0.11 0.22 -0.55 8.25 8.14 3ajdA1 ILE 116 HA -0.05 0.18 0.38 -0.75 4.18 3.94 3ajdA1 ILE 116 HB -0.05 -0.03 0.17 -0.04 1.89 1.93 3ajdA1 ILE 116 HG12 -0.13 -0.00 -0.13 -0.04 1.49 1.18 3ajdA1 ILE 116 HG13 -0.19 -0.06 -0.17 -0.04 1.21 0.76 3ajdA1 ILE 116 HG23 0.08 0.02 0.05 -0.04 0.93 1.04 3ajdA1 ILE 116 HD13 -0.61 0.05 -0.02 -0.04 0.88 0.26 3ajdA1 SER 117 H 0.02 0.04 -0.01 -0.55 8.46 7.96 3ajdA1 SER 117 HA -0.01 0.17 0.61 -0.75 4.49 4.50 3ajdA1 SER 117 HB2 0.01 0.15 0.13 -0.04 3.95 4.20 3ajdA1 SER 117 HB3 0.02 0.00 0.17 -0.04 3.93 4.08 3ajdA1 LYS 118 H -0.02 0.22 0.21 -0.55 8.42 8.28 3ajdA1 LYS 118 HA -0.02 0.15 0.39 -0.75 4.32 4.09 3ajdA1 LYS 118 HB2 -0.02 0.08 0.15 -0.04 1.87 2.03 3ajdA1 LYS 118 HB3 -0.01 -0.04 0.13 -0.04 1.79 1.82 3ajdA1 LYS 118 HG2 -0.01 -0.01 -0.09 -0.04 1.46 1.31 3ajdA1 LYS 118 HG3 -0.02 0.04 0.07 -0.04 1.46 1.50 3ajdA1 LYS 118 HD2 -0.02 0.02 0.03 -0.04 1.69 1.68 3ajdA1 LYS 118 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 3ajdA1 LYS 118 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 3ajdA1 LYS 118 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 3ajdA1 THR 119 H -0.00 0.06 -0.07 -0.55 8.28 7.72 3ajdA1 THR 119 HA -0.00 0.16 0.42 -0.75 4.39 4.21 3ajdA1 THR 119 HB 0.00 -0.06 0.10 -0.04 4.32 4.32 3ajdA1 THR 119 HG23 0.00 0.03 -0.08 -0.04 1.22 1.13 3ajdA1 ARG 120 H 0.01 0.03 -0.21 -0.55 8.46 7.73 3ajdA1 ARG 120 HA 0.01 0.09 0.42 -0.75 4.34 4.11 3ajdA1 ARG 120 HB2 0.02 -0.01 0.08 -0.04 1.90 1.94 3ajdA1 ARG 120 HB3 0.02 -0.01 0.06 -0.04 1.80 1.83 3ajdA1 ARG 120 HG2 0.02 0.06 0.00 -0.04 1.67 1.71 3ajdA1 ARG 120 HG3 0.01 -0.07 0.05 -0.04 1.67 1.63 3ajdA1 ARG 120 HD2 0.02 0.04 -0.01 -0.04 3.22 3.23 3ajdA1 ARG 120 HD3 0.02 0.05 0.01 -0.04 3.22 3.26 3ajdA1 THR 121 H -0.00 0.42 -0.46 -0.55 8.28 7.69 3ajdA1 THR 121 HA -0.00 -0.02 0.33 -0.75 4.39 3.94 3ajdA1 THR 121 HB -0.01 0.17 0.12 -0.04 4.32 4.56 3ajdA1 THR 121 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.04 3ajdA1 LYS 122 H -0.00 0.39 -0.33 -0.55 8.42 7.93 3ajdA1 LYS 122 HA -0.00 0.06 0.43 -0.75 4.32 4.05 3ajdA1 LYS 122 HB2 0.00 0.17 0.18 -0.04 1.87 2.18 3ajdA1 LYS 122 HB3 0.00 -0.02 0.01 -0.04 1.79 1.75 3ajdA1 LYS 122 HG2 -0.00 -0.01 0.04 -0.04 1.46 1.44 3ajdA1 LYS 122 HG3 -0.00 0.15 0.12 -0.04 1.46 1.68 3ajdA1 LYS 122 HD2 -0.00 -0.03 0.06 -0.04 1.69 1.68 3ajdA1 LYS 122 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 3ajdA1 LYS 122 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 3ajdA1 LYS 122 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96 3ajdA1 ALA 123 H 0.01 0.25 -0.11 -0.55 8.40 8.00 3ajdA1 ALA 123 HA 0.02 0.07 0.49 -0.75 4.34 4.16 3ajdA1 ALA 123 HB3 0.02 0.01 0.12 -0.04 1.41 1.53 3ajdA1 LEU 124 H 0.01 0.45 -0.20 -0.55 8.37 8.08 3ajdA1 LEU 124 HA 0.02 0.25 0.37 -0.75 4.35 4.24 3ajdA1 LEU 124 HB2 0.01 -0.14 -0.05 -0.04 1.64 1.42 3ajdA1 LEU 124 HB3 0.00 0.13 0.13 -0.04 1.64 1.87 3ajdA1 LEU 124 HG 0.01 0.07 -0.33 -0.04 1.64 1.34 3ajdA1 LEU 124 HD13 0.01 -0.00 -0.27 -0.04 0.93 0.63 3ajdA1 LEU 124 HD23 0.00 -0.03 -0.24 -0.04 0.89 0.58 3ajdA1 LYS 125 H 0.00 0.65 -0.08 -0.55 8.42 8.44 3ajdA1 LYS 125 HA 0.00 0.01 0.34 -0.75 4.32 3.92 3ajdA1 LYS 125 HB2 -0.00 0.01 0.11 -0.04 1.87 1.95 3ajdA1 LYS 125 HB3 -0.00 0.09 0.14 -0.04 1.79 1.98 3ajdA1 LYS 125 HG2 -0.00 0.00 -0.13 -0.04 1.46 1.29 3ajdA1 LYS 125 HG3 -0.00 -0.01 0.05 -0.04 1.46 1.46 3ajdA1 LYS 125 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.61 3ajdA1 LYS 125 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 3ajdA1 LYS 125 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 3ajdA1 LYS 125 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 3ajdA1 SER 126 H 0.00 0.52 -0.23 -0.55 8.46 8.21 3ajdA1 SER 126 HA -0.01 0.01 0.42 -0.75 4.49 4.16 3ajdA1 SER 126 HB2 0.01 0.01 0.14 -0.04 3.95 4.06 3ajdA1 SER 126 HB3 0.01 0.08 0.20 -0.04 3.93 4.19 3ajdA1 ASN 127 H 0.00 0.55 -0.11 -0.55 8.53 8.43 3ajdA1 ASN 127 HA -0.04 0.04 0.45 -0.75 4.76 4.46 3ajdA1 ASN 127 HB2 0.01 0.20 0.25 -0.04 2.88 3.30 3ajdA1 ASN 127 HB3 0.00 -0.06 -0.07 -0.04 2.79 2.62 3ajdA1 ASN 127 HD21 0.06 -0.14 -0.04 -0.04 7.03 6.87 3ajdA1 ASN 127 HD22 0.03 0.55 0.05 -0.04 7.74 8.33 3ajdA1 ILE 128 H -0.00 0.55 -0.12 -0.55 8.25 8.13 3ajdA1 ILE 128 HA -0.00 -0.04 0.39 -0.75 4.18 3.78 3ajdA1 ILE 128 HB 0.00 0.07 0.14 -0.04 1.89 2.07 3ajdA1 ILE 128 HG12 0.01 -0.06 -0.09 -0.04 1.49 1.31 3ajdA1 ILE 128 HG13 0.01 0.01 -0.01 -0.04 1.21 1.17 3ajdA1 ILE 128 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 3ajdA1 ILE 128 HD13 0.01 -0.03 -0.21 -0.04 0.88 0.61 3ajdA1 ASN 129 H -0.01 0.59 -0.12 -0.55 8.53 8.44 3ajdA1 ASN 129 HA -0.01 0.05 0.39 -0.75 4.76 4.44 3ajdA1 ASN 129 HB2 -0.01 0.06 0.18 -0.04 2.88 3.06 3ajdA1 ASN 129 HB3 -0.01 -0.04 0.01 -0.04 2.79 2.71 3ajdA1 ASN 129 HD21 -0.00 -0.09 -0.03 -0.04 7.03 6.87 3ajdA1 ASN 129 HD22 -0.01 -0.04 -0.04 -0.04 7.74 7.61 3ajdA1 ARG 130 H -0.04 0.68 -0.01 -0.55 8.46 8.53 3ajdA1 ARG 130 HA -0.06 0.03 0.38 -0.75 4.34 3.93 3ajdA1 ARG 130 HB2 -0.09 -0.05 0.15 -0.04 1.90 1.87 3ajdA1 ARG 130 HB3 -0.12 -0.01 0.18 -0.04 1.80 1.81 3ajdA1 ARG 130 HG2 -0.29 -0.04 -0.16 -0.04 1.67 1.15 3ajdA1 ARG 130 HG3 -0.21 0.20 0.09 -0.04 1.67 1.71 3ajdA1 ARG 130 HD2 -0.83 0.12 -0.04 -0.04 3.22 2.43 3ajdA1 ARG 130 HD3 -0.23 -0.10 -0.00 -0.04 3.22 2.84 3ajdA1 MET 131 H -0.05 0.53 -0.24 -0.55 8.47 8.17 3ajdA1 MET 131 HA -0.04 0.14 0.55 -0.75 4.52 4.41 3ajdA1 MET 131 HB2 -0.02 0.01 0.07 -0.04 2.15 2.18 3ajdA1 MET 131 HB3 -0.01 -0.10 0.08 -0.04 2.03 1.96 3ajdA1 MET 131 HG2 -0.08 0.09 0.05 -0.04 2.63 2.65 3ajdA1 MET 131 HG3 -0.03 -0.15 -0.05 -0.04 2.56 2.30 3ajdA1 MET 131 HE3 0.01 -0.05 -0.19 -0.04 2.10 1.83 3ajdA1 GLY 132 H -0.02 0.40 -0.56 -0.55 8.43 7.71 3ajdA1 GLY 132 HA2 -0.00 0.01 0.27 -0.51 4.01 3.78 3ajdA1 GLY 132 HA3 0.01 0.04 0.34 -0.51 4.01 3.89 3ajdA1 VAL 133 H 0.00 0.49 -0.12 -0.55 8.24 8.06 3ajdA1 VAL 133 HA 0.01 0.03 0.56 -0.75 4.13 3.98 3ajdA1 VAL 133 HB 0.01 0.04 0.11 -0.04 2.12 2.24 3ajdA1 VAL 133 HG13 0.02 -0.05 -0.17 -0.04 0.97 0.73 3ajdA1 VAL 133 HG23 0.01 -0.00 -0.09 -0.04 0.95 0.83 3ajdA1 LEU 134 H 0.02 0.13 0.22 -0.55 8.37 8.19 3ajdA1 LEU 134 HA 0.01 0.18 0.83 -0.75 4.35 4.63 3ajdA1 LEU 134 HB2 0.01 0.10 0.12 -0.04 1.64 1.83 3ajdA1 LEU 134 HB3 0.01 -0.03 0.09 -0.04 1.64 1.67 3ajdA1 LEU 134 HG 0.01 0.17 -0.19 -0.04 1.64 1.59 3ajdA1 LEU 134 HD13 0.01 -0.00 0.03 -0.04 0.93 0.92 3ajdA1 LEU 134 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.79 3ajdA1 ASN 135 H 0.03 -0.02 0.03 -0.55 8.53 8.02 3ajdA1 ASN 135 HA 0.04 0.24 0.49 -0.75 4.76 4.78 3ajdA1 ASN 135 HB2 0.05 0.30 -0.26 -0.04 2.88 2.94 3ajdA1 ASN 135 HB3 0.03 0.19 -0.28 -0.04 2.79 2.69 3ajdA1 ASN 135 HD21 0.04 -0.15 -0.20 -0.04 7.03 6.68 3ajdA1 ASN 135 HD22 0.04 0.73 -0.23 -0.04 7.74 8.24 3ajdA1 THR 136 H 0.04 0.16 -0.45 -0.55 8.28 7.47 3ajdA1 THR 136 HA 0.07 0.32 0.97 -0.75 4.39 4.99 3ajdA1 THR 136 HB 0.03 0.02 -0.08 -0.04 4.32 4.25 3ajdA1 THR 136 HG23 0.03 -0.03 -0.33 -0.04 1.22 0.84 3ajdA1 ILE 137 H 0.08 0.78 0.41 -0.55 8.25 8.97 3ajdA1 ILE 137 HA 0.04 0.15 0.82 -0.75 4.18 4.44 3ajdA1 ILE 137 HB 0.13 -0.06 0.19 -0.04 1.89 2.11 3ajdA1 ILE 137 HG12 0.07 0.04 -0.09 -0.04 1.49 1.47 3ajdA1 ILE 137 HG13 0.10 0.05 -0.16 -0.04 1.21 1.17 3ajdA1 ILE 137 HG23 0.07 -0.01 -0.16 -0.04 0.93 0.79 3ajdA1 ILE 137 HD13 0.15 -0.01 -0.06 -0.04 0.88 0.92 3ajdA1 ILE 138 H 0.01 0.22 0.10 -0.55 8.25 8.03 3ajdA1 ILE 138 HA -0.00 0.21 0.75 -0.75 4.18 4.38 3ajdA1 ILE 138 HB -0.01 0.00 0.10 -0.04 1.89 1.94 3ajdA1 ILE 138 HG12 0.00 -0.04 -0.16 -0.04 1.49 1.26 3ajdA1 ILE 138 HG13 0.01 0.03 -0.22 -0.04 1.21 0.99 3ajdA1 ILE 138 HG23 -0.02 -0.02 -0.22 -0.04 0.93 0.63 3ajdA1 ILE 138 HD13 0.00 0.01 -0.10 -0.04 0.88 0.75 3ajdA1 ILE 139 H -0.06 0.75 0.34 -0.55 8.25 8.74 3ajdA1 ILE 139 HA -0.14 0.18 0.88 -0.75 4.18 4.34 3ajdA1 ILE 139 HB -0.27 -0.05 -0.00 -0.04 1.89 1.53 3ajdA1 ILE 139 HG12 -0.04 0.06 -0.40 -0.04 1.49 1.06 3ajdA1 ILE 139 HG13 -0.16 -0.01 -0.17 -0.04 1.21 0.83 3ajdA1 ILE 139 HG23 -0.76 -0.02 -0.29 -0.04 0.93 -0.19 3ajdA1 ILE 139 HD13 -0.09 0.05 -0.16 -0.04 0.88 0.63 3ajdA1 ASN 140 H -0.12 0.23 0.07 -0.55 8.53 8.16 3ajdA1 ASN 140 HA -0.07 0.35 0.89 -0.75 4.76 5.18 3ajdA1 ASN 140 HB2 -0.05 -0.01 0.04 -0.04 2.88 2.81 3ajdA1 ASN 140 HB3 -0.07 -0.01 0.21 -0.04 2.79 2.88 3ajdA1 ASN 140 HD21 -0.04 -0.02 -0.47 -0.04 7.03 6.46 3ajdA1 ASN 140 HD22 -0.05 0.45 -0.00 -0.04 7.74 8.09 3ajdA1 ALA 141 H -0.10 0.40 0.05 -0.55 8.40 8.22 3ajdA1 ALA 141 HA -0.10 0.11 0.52 -0.75 4.34 4.12 3ajdA1 ALA 141 HB3 -0.22 0.02 -0.20 -0.04 1.41 0.97 3ajdA1 ASP 142 H -0.06 0.20 0.13 -0.55 8.40 8.12 3ajdA1 ASP 142 HA -0.24 0.12 0.71 -0.75 4.63 4.47 3ajdA1 ASP 142 HB2 -0.19 0.12 0.10 -0.04 2.71 2.70 3ajdA1 ASP 142 HB3 -0.08 -0.01 0.21 -0.04 2.70 2.78 3ajdA1 MET 143 H 0.27 0.26 0.11 -0.55 8.47 8.57 3ajdA1 MET 143 HA 0.22 0.07 0.32 -0.75 4.52 4.37 3ajdA1 MET 143 HB2 0.31 -0.04 0.08 -0.04 2.15 2.46 3ajdA1 MET 143 HB3 0.15 0.07 -0.08 -0.04 2.03 2.13 3ajdA1 MET 143 HG2 0.19 0.09 0.08 -0.04 2.63 2.95 3ajdA1 MET 143 HG3 0.09 0.02 0.03 -0.04 2.56 2.66 3ajdA1 MET 143 HE3 0.06 -0.00 -0.06 -0.04 2.10 2.06 3ajdA1 ARG 144 H 0.15 0.05 -0.29 -0.55 8.46 7.81 3ajdA1 ARG 144 HA 0.10 0.15 0.42 -0.75 4.34 4.25 3ajdA1 ARG 144 HB2 0.04 -0.05 -0.02 -0.04 1.90 1.83 3ajdA1 ARG 144 HB3 0.06 0.08 0.00 -0.04 1.80 1.91 3ajdA1 ARG 144 HG2 0.12 0.07 -0.03 -0.04 1.67 1.79 3ajdA1 ARG 144 HG3 0.27 -0.10 -0.02 -0.04 1.67 1.78 3ajdA1 ARG 144 HD2 0.08 0.05 -0.02 -0.04 3.22 3.29 3ajdA1 ARG 144 HD3 0.20 0.00 -0.02 -0.04 3.22 3.36 3ajdA1 LYS 145 H 0.06 0.26 -0.31 -0.55 8.42 7.88 3ajdA1 LYS 145 HA 0.06 0.20 0.78 -0.75 4.32 4.60 3ajdA1 LYS 145 HB2 0.04 0.00 0.17 -0.04 1.87 2.04 3ajdA1 LYS 145 HB3 0.05 0.04 0.03 -0.04 1.79 1.87 3ajdA1 LYS 145 HG2 -0.00 -0.12 -0.07 -0.04 1.46 1.24 3ajdA1 LYS 145 HG3 -0.00 0.02 0.02 -0.04 1.46 1.45 3ajdA1 LYS 145 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 3ajdA1 LYS 145 HD3 0.03 0.09 -0.08 -0.04 1.68 1.68 3ajdA1 LYS 145 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3ajdA1 LYS 145 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 3ajdA1 TYR 146 H 0.19 0.55 0.13 -0.55 8.29 8.61 3ajdA1 TYR 146 HA 0.06 0.05 0.30 -0.75 4.56 4.22 3ajdA1 TYR 146 HB2 -0.00 -0.05 -0.05 -0.04 3.06 2.92 3ajdA1 TYR 146 HB3 0.04 -0.01 -0.06 -0.04 2.98 2.91 3ajdA1 TYR 146 HD2 -0.03 -0.02 -0.09 -0.04 7.15 6.97 3ajdA1 TYR 146 HE2 -0.08 0.04 -0.12 -0.04 6.85 6.66 3ajdA1 LYS 147 H 0.10 0.49 -0.30 -0.55 8.42 8.15 3ajdA1 LYS 147 HA -0.09 0.05 0.40 -0.75 4.32 3.93 3ajdA1 LYS 147 HB2 0.02 0.04 0.00 -0.04 1.87 1.89 3ajdA1 LYS 147 HB3 0.04 0.02 0.05 -0.04 1.79 1.86 3ajdA1 LYS 147 HG2 0.06 -0.07 -0.02 -0.04 1.46 1.38 3ajdA1 LYS 147 HG3 0.06 -0.03 -0.20 -0.04 1.46 1.25 3ajdA1 LYS 147 HD2 0.03 -0.00 -0.46 -0.04 1.69 1.22 3ajdA1 LYS 147 HD3 0.04 0.01 -0.14 -0.04 1.68 1.55 3ajdA1 LYS 147 HE2 0.05 0.00 -0.02 -0.04 2.99 2.98 3ajdA1 LYS 147 HE3 0.05 0.00 0.02 -0.04 2.99 3.01 3ajdA1 ASP 148 H 0.05 0.37 -0.41 -0.55 8.40 7.86 3ajdA1 ASP 148 HA 0.00 0.09 0.57 -0.75 4.63 4.53 3ajdA1 ASP 148 HB2 0.06 0.13 0.12 -0.04 2.71 2.99 3ajdA1 ASP 148 HB3 0.03 -0.02 0.04 -0.04 2.70 2.71 3ajdA1 TYR 149 H 0.13 0.25 -0.20 -0.55 8.29 7.92 3ajdA1 TYR 149 HA -0.02 0.04 0.40 -0.75 4.56 4.22 3ajdA1 TYR 149 HB2 0.06 -0.05 0.06 -0.04 3.06 3.09 3ajdA1 TYR 149 HB3 -0.05 0.15 0.16 -0.04 2.98 3.20 3ajdA1 TYR 149 HD2 -0.05 0.01 -0.13 -0.04 7.15 6.94 3ajdA1 TYR 149 HE2 0.08 0.01 -0.07 -0.04 6.85 6.83 3ajdA1 LEU 150 H -0.14 0.46 -0.07 -0.55 8.37 8.07 3ajdA1 LEU 150 HA -0.19 0.03 0.39 -0.75 4.35 3.82 3ajdA1 LEU 150 HB2 -0.15 0.03 0.12 -0.04 1.64 1.59 3ajdA1 LEU 150 HB3 -0.13 0.27 0.04 -0.04 1.64 1.78 3ajdA1 LEU 150 HG -0.71 0.01 -0.01 -0.04 1.64 0.89 3ajdA1 LEU 150 HD13 -0.17 -0.03 -0.12 -0.04 0.93 0.57 3ajdA1 LEU 150 HD23 0.03 0.00 -0.07 -0.04 0.89 0.81 3ajdA1 LEU 151 H -0.13 0.58 -0.14 -0.55 8.37 8.14 3ajdA1 LEU 151 HA -0.32 0.08 0.32 -0.75 4.35 3.67 3ajdA1 LEU 151 HB2 -0.04 0.00 0.15 -0.04 1.64 1.71 3ajdA1 LEU 151 HB3 -0.01 -0.04 -0.01 -0.04 1.64 1.55 3ajdA1 LEU 151 HG -0.04 0.09 0.04 -0.04 1.64 1.69 3ajdA1 LEU 151 HD13 0.04 -0.04 -0.08 -0.04 0.93 0.80 3ajdA1 LEU 151 HD23 0.06 0.01 -0.11 -0.04 0.89 0.81 3ajdA1 LYS 152 H -0.11 0.55 -0.17 -0.55 8.42 8.13 3ajdA1 LYS 152 HA -0.05 0.02 0.33 -0.75 4.32 3.86 3ajdA1 LYS 152 HB2 -0.05 -0.08 0.10 -0.04 1.87 1.79 3ajdA1 LYS 152 HB3 -0.05 0.07 0.15 -0.04 1.79 1.91 3ajdA1 LYS 152 HG2 -0.22 0.19 0.12 -0.04 1.46 1.51 3ajdA1 LYS 152 HG3 -0.16 -0.02 -0.25 -0.04 1.46 0.98 3ajdA1 LYS 152 HD2 -0.03 -0.06 -0.02 -0.04 1.69 1.53 3ajdA1 LYS 152 HD3 -0.02 0.00 -0.07 -0.04 1.68 1.55 3ajdA1 LYS 152 HE2 -0.08 -0.02 0.01 -0.04 2.99 2.86 3ajdA1 LYS 152 HE3 -0.09 0.00 -0.04 -0.04 2.99 2.83 3ajdA1 ASN 153 H -0.26 0.37 -0.45 -0.55 8.53 7.65 3ajdA1 ASN 153 HA -0.15 0.10 0.75 -0.75 4.76 4.70 3ajdA1 ASN 153 HB2 -0.40 0.14 0.09 -0.04 2.88 2.67 3ajdA1 ASN 153 HB3 -0.22 -0.06 0.11 -0.04 2.79 2.58 3ajdA1 ASN 153 HD21 -0.64 -0.11 -0.03 -0.04 7.03 6.21 3ajdA1 ASN 153 HD22 -1.43 0.07 -0.02 -0.04 7.74 6.32 3ajdA1 GLU 154 H -0.19 0.41 -0.45 -0.55 8.60 7.83 3ajdA1 GLU 154 HA -0.27 0.05 0.25 -0.75 4.29 3.56 3ajdA1 GLU 154 HB2 -0.01 0.13 -0.10 -0.04 2.09 2.07 3ajdA1 GLU 154 HB3 0.17 -0.08 0.17 -0.04 1.99 2.21 3ajdA1 GLU 154 HG2 0.13 0.06 0.01 -0.04 2.34 2.50 3ajdA1 GLU 154 HG3 -0.00 0.06 -0.24 -0.04 2.34 2.12 3ajdA1 ILE 155 H -0.43 0.63 -0.11 -0.55 8.25 7.79 3ajdA1 ILE 155 HA -0.16 0.12 0.73 -0.75 4.18 4.12 3ajdA1 ILE 155 HB -0.18 -0.10 0.15 -0.04 1.89 1.72 3ajdA1 ILE 155 HG12 -0.10 0.04 -0.13 -0.04 1.49 1.26 3ajdA1 ILE 155 HG13 -0.18 0.06 -0.37 -0.04 1.21 0.69 3ajdA1 ILE 155 HG23 -0.03 -0.02 -0.13 -0.04 0.93 0.71 3ajdA1 ILE 155 HD13 -0.02 -0.03 -0.06 -0.04 0.88 0.72 3ajdA1 PHE 156 H 0.00 0.22 0.10 -0.55 8.34 8.11 3ajdA1 PHE 156 HA -0.02 0.29 0.82 -0.75 4.62 4.96 3ajdA1 PHE 156 HB2 -0.01 -0.06 -0.06 -0.04 3.15 2.98 3ajdA1 PHE 156 HB3 0.03 0.01 -0.21 -0.04 3.06 2.85 3ajdA1 PHE 156 HD2 0.02 0.09 -0.24 -0.04 7.28 7.10 3ajdA1 PHE 156 HE2 0.00 0.07 -0.04 -0.04 7.38 7.37 3ajdA1 PHE 156 HZ -0.00 -0.04 -0.04 -0.04 7.32 7.20 3ajdA1 PHE 157 H 0.35 0.64 0.33 -0.55 8.34 9.11 3ajdA1 PHE 157 HA 0.06 0.16 0.93 -0.75 4.62 5.02 3ajdA1 PHE 157 HB2 -0.03 0.02 -0.05 -0.04 3.15 3.04 3ajdA1 PHE 157 HB3 -0.13 0.09 0.08 -0.04 3.06 3.06 3ajdA1 PHE 157 HD2 -0.41 0.11 -0.34 -0.04 7.28 6.60 3ajdA1 PHE 157 HE2 -0.49 0.01 -0.18 -0.04 7.38 6.68 3ajdA1 PHE 157 HZ -0.13 -0.06 -0.15 -0.04 7.32 6.94 3ajdA1 ASP 158 H 0.20 0.44 0.42 -0.55 8.40 8.91 3ajdA1 ASP 158 HA 0.11 0.08 0.72 -0.75 4.63 4.79 3ajdA1 ASP 158 HB2 0.13 -0.03 0.24 -0.04 2.71 3.01 3ajdA1 ASP 158 HB3 0.08 0.02 0.10 -0.04 2.70 2.87 3ajdA1 LYS 159 H 0.12 0.32 0.23 -0.55 8.42 8.55 3ajdA1 LYS 159 HA 0.05 0.37 0.89 -0.75 4.32 4.87 3ajdA1 LYS 159 HB2 0.04 -0.11 -0.04 -0.04 1.87 1.71 3ajdA1 LYS 159 HB3 0.02 0.04 0.02 -0.04 1.79 1.82 3ajdA1 LYS 159 HG2 0.04 0.10 0.05 -0.04 1.46 1.61 3ajdA1 LYS 159 HG3 0.05 -0.18 -0.44 -0.04 1.46 0.85 3ajdA1 LYS 159 HD2 0.03 -0.19 -0.17 -0.04 1.69 1.32 3ajdA1 LYS 159 HD3 0.02 0.17 -0.15 -0.04 1.68 1.68 3ajdA1 LYS 159 HE2 0.02 0.32 -0.06 -0.04 2.99 3.22 3ajdA1 LYS 159 HE3 0.02 0.00 -0.01 -0.04 2.99 2.97 3ajdA1 ILE 160 H 0.00 0.61 0.43 -0.55 8.25 8.75 3ajdA1 ILE 160 HA -0.12 0.14 1.02 -0.75 4.18 4.47 3ajdA1 ILE 160 HB -0.02 -0.02 0.04 -0.04 1.89 1.85 3ajdA1 ILE 160 HG12 -0.31 -0.04 -0.04 -0.04 1.49 1.07 3ajdA1 ILE 160 HG13 0.01 -0.03 -0.60 -0.04 1.21 0.54 3ajdA1 ILE 160 HG23 -0.10 -0.03 -0.18 -0.04 0.93 0.58 3ajdA1 ILE 160 HD13 0.00 0.03 -0.18 -0.04 0.88 0.68 3ajdA1 LEU 161 H -0.08 0.72 0.42 -0.55 8.37 8.88 3ajdA1 LEU 161 HA -0.01 0.24 1.01 -0.75 4.35 4.83 3ajdA1 LEU 161 HB2 -0.03 0.07 0.01 -0.04 1.64 1.65 3ajdA1 LEU 161 HB3 -0.04 -0.09 0.21 -0.04 1.64 1.69 3ajdA1 LEU 161 HG -0.02 -0.15 -0.28 -0.04 1.64 1.15 3ajdA1 LEU 161 HD13 -0.03 0.06 -0.13 -0.04 0.93 0.80 3ajdA1 LEU 161 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.70 3ajdA1 LEU 162 H 0.03 0.91 0.23 -0.55 8.37 8.99 3ajdA1 LEU 162 HA 0.01 -0.01 0.79 -0.75 4.35 4.39 3ajdA1 LEU 162 HB2 0.06 0.02 -0.03 -0.04 1.64 1.65 3ajdA1 LEU 162 HB3 0.19 0.06 0.20 -0.04 1.64 2.06 3ajdA1 LEU 162 HG 0.27 -0.01 -0.06 -0.04 1.64 1.80 3ajdA1 LEU 162 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 3ajdA1 LEU 162 HD23 0.09 0.01 -0.15 -0.04 0.89 0.81 3ajdA1 ASP 163 H -0.01 0.16 -0.08 -0.55 8.40 7.92 3ajdA1 ASP 163 HA -0.10 0.30 0.99 -0.75 4.63 5.07 3ajdA1 ASP 163 HB2 0.00 -0.01 -0.04 -0.04 2.71 2.62 3ajdA1 ASP 163 HB3 0.00 -0.02 0.11 -0.04 2.70 2.75 3ajdA1 ALA 164 H -0.15 0.64 0.36 -0.55 8.40 8.69 3ajdA1 ALA 164 HA -0.05 0.07 0.68 -0.75 4.34 4.29 3ajdA1 ALA 164 HB3 -0.00 0.03 0.14 -0.04 1.41 1.53 3ajdA1 PRO 165 HA -0.05 0.04 0.47 -0.51 4.44 4.39 3ajdA1 PRO 165 HB2 -0.02 0.06 0.04 -0.04 2.28 2.32 3ajdA1 PRO 165 HB3 -0.01 0.09 0.13 -0.04 2.02 2.19 3ajdA1 PRO 165 HG2 -0.03 -0.02 -0.05 -0.04 2.03 1.89 3ajdA1 PRO 165 HG3 -0.01 -0.01 0.05 -0.04 2.03 2.02 3ajdA1 PRO 165 HD2 -0.06 0.03 0.06 -0.04 3.68 3.67 3ajdA1 PRO 165 HD3 -0.03 0.25 0.24 -0.04 3.65 4.06 3ajdA1 CYS 166 H -0.06 0.25 0.09 -0.55 8.50 8.23 3ajdA1 CYS 166 HA -0.06 0.23 0.63 -0.75 4.58 4.63 3ajdA1 CYS 166 HB2 -0.09 0.02 -0.04 -0.04 2.97 2.82 3ajdA1 CYS 166 HB3 -0.15 -0.10 -0.17 -0.04 2.97 2.51 3ajdA1 SER 179 HA -0.01 0.06 0.21 -0.75 4.49 4.00 3ajdA1 SER 179 HB2 -0.00 -0.01 0.12 -0.04 3.95 4.02 3ajdA1 SER 179 HB3 -0.01 0.14 0.08 -0.04 3.93 4.10 3ajdA1 GLU 180 H -0.00 0.20 0.13 -0.55 8.60 8.39 3ajdA1 GLU 180 HA 0.00 0.09 0.45 -0.75 4.29 4.09 3ajdA1 GLU 180 HB2 0.00 -0.01 0.13 -0.04 2.09 2.17 3ajdA1 GLU 180 HB3 0.01 0.04 -0.06 -0.04 1.99 1.94 3ajdA1 GLU 180 HG2 0.00 0.02 0.04 -0.04 2.34 2.36 3ajdA1 GLU 180 HG3 0.00 -0.00 0.06 -0.04 2.34 2.36 3ajdA1 GLU 181 H 0.01 0.09 -0.17 -0.55 8.60 7.99 3ajdA1 GLU 181 HA 0.03 0.11 0.41 -0.75 4.29 4.07 3ajdA1 GLU 181 HB2 0.01 0.00 0.04 -0.04 2.09 2.10 3ajdA1 GLU 181 HB3 0.03 0.05 -0.03 -0.04 1.99 1.99 3ajdA1 GLU 181 HG2 0.01 0.04 -0.02 -0.04 2.34 2.33 3ajdA1 GLU 181 HG3 0.01 -0.06 0.01 -0.04 2.34 2.25 3ajdA1 ASP 182 H -0.00 0.16 -0.36 -0.55 8.40 7.65 3ajdA1 ASP 182 HA -0.01 0.01 0.41 -0.75 4.63 4.29 3ajdA1 ASP 182 HB2 -0.05 0.31 0.14 -0.04 2.71 3.07 3ajdA1 ASP 182 HB3 -0.13 -0.07 0.01 -0.04 2.70 2.47 3ajdA1 ILE 183 H 0.00 0.52 -0.05 -0.55 8.25 8.17 3ajdA1 ILE 183 HA 0.02 -0.05 0.37 -0.75 4.18 3.78 3ajdA1 ILE 183 HB 0.02 0.17 0.47 -0.04 1.89 2.51 3ajdA1 ILE 183 HG12 -0.01 0.27 0.12 -0.04 1.49 1.83 3ajdA1 ILE 183 HG13 0.00 -0.03 0.07 -0.04 1.21 1.20 3ajdA1 ILE 183 HG23 0.02 -0.03 0.12 -0.04 0.93 1.00 3ajdA1 ILE 183 HD13 -0.01 -0.04 0.01 -0.04 0.88 0.80 3ajdA1 LYS 184 H 0.06 0.43 0.22 -0.55 8.42 8.58 3ajdA1 LYS 184 HA 0.06 0.11 0.57 -0.75 4.32 4.31 3ajdA1 LYS 184 HB2 0.04 0.06 0.20 -0.04 1.87 2.13 3ajdA1 LYS 184 HB3 0.02 -0.05 0.25 -0.04 1.79 1.97 3ajdA1 LYS 184 HG2 0.02 -0.01 0.06 -0.04 1.46 1.49 3ajdA1 LYS 184 HG3 0.03 0.11 -2.13 -0.04 1.46 -0.58 3ajdA1 LYS 184 HD2 0.01 -0.02 -0.14 -0.04 1.69 1.50 3ajdA1 LYS 184 HD3 0.02 -0.02 -0.13 -0.04 1.68 1.51 3ajdA1 LYS 184 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 3ajdA1 LYS 184 HE3 0.01 0.00 -0.00 -0.04 2.99 2.95 3ajdA1 TYR 185 H 0.33 0.56 -0.61 -0.55 8.29 8.02 3ajdA1 TYR 185 HA -0.00 0.06 0.25 -0.75 4.56 4.12 3ajdA1 TYR 185 HB2 0.00 -0.08 0.12 -0.04 3.06 3.06 3ajdA1 TYR 185 HB3 0.00 0.18 0.27 -0.04 2.98 3.39 3ajdA1 TYR 185 HD2 0.01 0.05 0.02 -0.04 7.15 7.19 3ajdA1 TYR 185 HE2 0.01 -0.08 0.07 -0.04 6.85 6.81 3ajdA1 CYS 186 H -0.12 0.20 -0.25 -0.55 8.50 7.78 3ajdA1 CYS 186 HA -0.44 0.05 0.41 -0.75 4.58 3.84 3ajdA1 CYS 186 HB2 -0.41 -0.04 0.13 -0.04 2.97 2.60 3ajdA1 CYS 186 HB3 -0.13 0.08 0.08 -0.04 2.97 2.95 3ajdA1 SER 187 H -0.04 0.45 -0.25 -0.55 8.46 8.08 3ajdA1 SER 187 HA -0.04 0.21 0.76 -0.75 4.49 4.67 3ajdA1 SER 187 HB2 -0.03 -0.05 0.15 -0.04 3.95 3.99 3ajdA1 SER 187 HB3 -0.02 0.00 0.03 -0.04 3.93 3.89 3ajdA1 LEU 188 H -0.04 0.24 -0.32 -0.55 8.37 7.71 3ajdA1 LEU 188 HA -0.02 0.20 0.97 -0.75 4.35 4.74 3ajdA1 LEU 188 HB2 0.02 0.04 0.05 -0.04 1.64 1.71 3ajdA1 LEU 188 HB3 0.00 -0.04 0.02 -0.04 1.64 1.58 3ajdA1 LEU 188 HG 0.00 -0.00 -0.35 -0.04 1.64 1.25 3ajdA1 LEU 188 HD13 0.02 0.00 -0.08 -0.04 0.93 0.84 3ajdA1 LEU 188 HD23 -0.01 0.02 0.00 -0.04 0.89 0.86 3ajdA1 ARG 189 H -0.06 0.60 0.17 -0.55 8.46 8.61 3ajdA1 ARG 189 HA -0.04 0.16 0.68 -0.75 4.34 4.39 3ajdA1 ARG 189 HB2 -0.05 0.08 0.10 -0.04 1.90 1.99 3ajdA1 ARG 189 HB3 0.02 -0.09 0.18 -0.04 1.80 1.86 3ajdA1 ARG 189 HG2 0.08 0.05 0.06 -0.04 1.67 1.81 3ajdA1 ARG 189 HG3 0.16 -0.04 0.02 -0.04 1.67 1.77 3ajdA1 ARG 189 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.18 3ajdA1 ARG 189 HD3 0.00 0.08 -0.22 -0.04 3.22 3.04 3ajdA1 GLN 190 H -0.05 0.26 -0.45 -0.55 8.47 7.67 3ajdA1 GLN 190 HA -0.03 0.07 0.33 -0.75 4.36 3.98 3ajdA1 GLN 190 HB2 -0.06 0.02 0.00 -0.04 2.15 2.08 3ajdA1 GLN 190 HB3 -0.04 0.03 -0.01 -0.04 2.02 1.97 3ajdA1 GLN 190 HG2 0.21 0.06 0.03 -0.04 2.40 2.65 3ajdA1 GLN 190 HG3 0.05 0.14 0.05 -0.04 2.39 2.58 3ajdA1 GLN 190 HE21 -0.01 0.25 -0.07 -0.04 6.97 7.09 3ajdA1 GLN 190 HE22 0.02 0.00 0.02 -0.04 7.69 7.70 3ajdA1 LYS 191 H -0.15 0.15 -0.20 -0.55 8.42 7.66 3ajdA1 LYS 191 HA -0.13 0.13 0.46 -0.75 4.32 4.02 3ajdA1 LYS 191 HB2 -0.40 -0.03 0.09 -0.04 1.87 1.49 3ajdA1 LYS 191 HB3 -1.25 0.07 0.00 -0.04 1.79 0.57 3ajdA1 LYS 191 HG2 -0.34 0.04 0.04 -0.04 1.46 1.16 3ajdA1 LYS 191 HG3 -0.24 -0.04 0.01 -0.04 1.46 1.15 3ajdA1 LYS 191 HD2 -0.30 -0.01 0.01 -0.04 1.69 1.35 3ajdA1 LYS 191 HD3 -0.60 0.02 -0.00 -0.04 1.68 1.06 3ajdA1 LYS 191 HE2 -0.10 0.07 -0.14 -0.04 2.99 2.77 3ajdA1 LYS 191 HE3 -0.13 0.15 -0.05 -0.04 2.99 2.91 3ajdA1 GLU 192 H -0.10 0.07 -0.15 -0.55 8.60 7.87 3ajdA1 GLU 192 HA 0.04 0.09 0.33 -0.75 4.29 4.01 3ajdA1 GLU 192 HB2 -0.02 -0.00 0.09 -0.04 2.09 2.12 3ajdA1 GLU 192 HB3 0.00 0.06 0.13 -0.04 1.99 2.14 3ajdA1 GLU 192 HG2 0.05 -0.01 -0.20 -0.04 2.34 2.14 3ajdA1 GLU 192 HG3 0.04 0.04 0.02 -0.04 2.34 2.40 3ajdA1 LEU 193 H -0.02 0.65 -0.18 -0.55 8.37 8.28 3ajdA1 LEU 193 HA 0.03 0.01 0.34 -0.75 4.35 3.98 3ajdA1 LEU 193 HB2 -0.03 0.08 0.05 -0.04 1.64 1.70 3ajdA1 LEU 193 HB3 -0.02 -0.03 -0.06 -0.04 1.64 1.49 3ajdA1 LEU 193 HG -0.03 0.06 -0.02 -0.04 1.64 1.61 3ajdA1 LEU 193 HD13 -0.36 -0.02 -0.17 -0.04 0.93 0.34 3ajdA1 LEU 193 HD23 0.07 -0.02 -0.08 -0.04 0.89 0.81 3ajdA1 ILE 194 H -0.00 0.56 -0.17 -0.55 8.25 8.09 3ajdA1 ILE 194 HA 0.02 0.02 0.42 -0.75 4.18 3.89 3ajdA1 ILE 194 HB -0.12 0.08 0.10 -0.04 1.89 1.90 3ajdA1 ILE 194 HG12 0.00 0.00 -0.07 -0.04 1.49 1.38 3ajdA1 ILE 194 HG13 0.02 -0.03 -0.02 -0.04 1.21 1.14 3ajdA1 ILE 194 HG23 0.05 0.05 -0.01 -0.04 0.93 0.98 3ajdA1 ILE 194 HD13 -0.15 0.00 -0.14 -0.04 0.88 0.55 3ajdA1 ASP 195 H 0.10 0.41 -0.28 -0.55 8.40 8.08 3ajdA1 ASP 195 HA 0.04 0.05 0.37 -0.75 4.63 4.34 3ajdA1 ASP 195 HB2 0.17 0.00 0.04 -0.04 2.71 2.88 3ajdA1 ASP 195 HB3 0.12 0.11 0.12 -0.04 2.70 3.01 3ajdA1 ILE 196 H 0.06 0.46 -0.11 -0.55 8.25 8.11 3ajdA1 ILE 196 HA 0.05 0.03 0.44 -0.75 4.18 3.96 3ajdA1 ILE 196 HB 0.05 0.06 0.12 -0.04 1.89 2.08 3ajdA1 ILE 196 HG12 0.06 0.00 -0.01 -0.04 1.49 1.50 3ajdA1 ILE 196 HG13 0.06 0.08 0.03 -0.04 1.21 1.33 3ajdA1 ILE 196 HG23 0.05 -0.01 -0.21 -0.04 0.93 0.72 3ajdA1 ILE 196 HD13 0.08 -0.04 -0.16 -0.04 0.88 0.72 3ajdA1 GLY 197 H 0.03 0.56 -0.28 -0.55 8.43 8.19 3ajdA1 GLY 197 HA2 0.01 -0.03 0.29 -0.51 4.01 3.78 3ajdA1 GLY 197 HA3 0.02 0.02 0.22 -0.51 4.01 3.76 3ajdA1 ILE 198 H 0.04 0.45 -0.21 -0.55 8.25 7.98 3ajdA1 ILE 198 HA 0.05 0.02 0.25 -0.75 4.18 3.75 3ajdA1 ILE 198 HB 0.02 0.05 0.04 -0.04 1.89 1.96 3ajdA1 ILE 198 HG12 0.02 0.28 0.02 -0.04 1.49 1.77 3ajdA1 ILE 198 HG13 -0.00 -0.06 -0.11 -0.04 1.21 1.00 3ajdA1 ILE 198 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 3ajdA1 ILE 198 HD13 0.02 -0.03 -0.20 -0.04 0.88 0.63 3ajdA1 ASP 199 H 0.06 0.43 -0.22 -0.55 8.40 8.12 3ajdA1 ASP 199 HA 0.09 0.00 0.41 -0.75 4.63 4.37 3ajdA1 ASP 199 HB2 0.08 0.14 0.16 -0.04 2.71 3.05 3ajdA1 ASP 199 HB3 0.11 -0.05 -0.05 -0.04 2.70 2.66 3ajdA1 LEU 200 H 0.12 0.36 -0.41 -0.55 8.37 7.90 3ajdA1 LEU 200 HA 0.30 0.10 0.57 -0.75 4.35 4.56 3ajdA1 LEU 200 HB2 0.10 0.06 0.04 -0.04 1.64 1.80 3ajdA1 LEU 200 HB3 0.30 -0.09 0.08 -0.04 1.64 1.89 3ajdA1 LEU 200 HG 0.07 0.13 -0.07 -0.04 1.64 1.73 3ajdA1 LEU 200 HD13 0.01 -0.06 -0.11 -0.04 0.93 0.73 3ajdA1 LEU 200 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 3ajdA1 LEU 201 H 0.16 0.37 -0.36 -0.55 8.37 8.00 3ajdA1 LEU 201 HA 0.22 0.04 0.71 -0.75 4.35 4.57 3ajdA1 LEU 201 HB2 0.07 0.11 0.05 -0.04 1.64 1.83 3ajdA1 LEU 201 HB3 0.07 0.15 -0.09 -0.04 1.64 1.73 3ajdA1 LEU 201 HG 0.07 0.11 -0.18 -0.04 1.64 1.60 3ajdA1 LEU 201 HD13 0.04 -0.03 -0.36 -0.04 0.93 0.53 3ajdA1 LEU 201 HD23 0.09 -0.01 -0.27 -0.04 0.89 0.66 3ajdA1 LYS 202 H 0.14 0.55 0.25 -0.55 8.42 8.80 3ajdA1 LYS 202 HA -0.12 0.03 0.52 -0.75 4.32 4.01 3ajdA1 LYS 202 HB2 0.06 0.02 0.03 -0.04 1.87 1.94 3ajdA1 LYS 202 HB3 -0.00 0.02 0.05 -0.04 1.79 1.81 3ajdA1 LYS 202 HG2 0.09 -0.02 -0.09 -0.04 1.46 1.40 3ajdA1 LYS 202 HG3 0.16 0.03 -0.32 -0.04 1.46 1.29 3ajdA1 LYS 202 HD2 0.08 -0.01 -0.11 -0.04 1.69 1.61 3ajdA1 LYS 202 HD3 0.05 -0.02 -0.04 -0.04 1.68 1.63 3ajdA1 LYS 202 HE2 0.12 0.02 -0.08 -0.04 2.99 3.01 3ajdA1 LYS 202 HE3 0.17 0.01 -0.24 -0.04 2.99 2.89 3ajdA1 LYS 203 H -0.10 0.07 0.13 -0.55 8.42 7.97 3ajdA1 LYS 203 HA -0.03 0.08 0.43 -0.75 4.32 4.05 3ajdA1 LYS 203 HB2 -0.07 0.02 0.13 -0.04 1.87 1.91 3ajdA1 LYS 203 HB3 -0.04 -0.03 0.08 -0.04 1.79 1.76 3ajdA1 LYS 203 HG2 -0.02 0.02 -0.10 -0.04 1.46 1.33 3ajdA1 LYS 203 HG3 -0.03 0.03 -0.02 -0.04 1.46 1.40 3ajdA1 LYS 203 HD2 -0.04 0.02 0.01 -0.04 1.69 1.64 3ajdA1 LYS 203 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 3ajdA1 LYS 203 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 3ajdA1 LYS 203 HE3 -0.02 -0.05 0.01 -0.04 2.99 2.89 3ajdA1 ASP 204 H -0.00 0.52 0.23 -0.55 8.40 8.60 3ajdA1 ASP 204 HA 0.00 0.05 0.44 -0.75 4.63 4.37 3ajdA1 ASP 204 HB2 0.01 0.22 0.34 -0.04 2.71 3.23 3ajdA1 ASP 204 HB3 0.01 -0.07 0.19 -0.04 2.70 2.79 3ajdA1 GLY 205 H 0.02 0.52 -0.38 -0.55 8.43 8.05 3ajdA1 GLY 205 HA2 0.04 0.15 0.64 -0.51 4.01 4.33 3ajdA1 GLY 205 HA3 0.06 0.04 0.38 -0.51 4.01 3.98 3ajdA1 GLU 206 H 0.04 0.45 0.44 -0.55 8.60 9.00 3ajdA1 GLU 206 HA 0.02 0.27 1.17 -0.75 4.29 5.00 3ajdA1 GLU 206 HB2 0.02 -0.04 0.15 -0.04 2.09 2.18 3ajdA1 GLU 206 HB3 0.02 0.00 0.06 -0.04 1.99 2.03 3ajdA1 GLU 206 HG2 0.02 -0.01 -0.07 -0.04 2.34 2.23 3ajdA1 GLU 206 HG3 0.02 0.05 -0.24 -0.04 2.34 2.14 3ajdA1 LEU 207 H 0.02 0.59 0.34 -0.55 8.37 8.77 3ajdA1 LEU 207 HA 0.02 0.26 1.09 -0.75 4.35 4.96 3ajdA1 LEU 207 HB2 0.03 0.05 -0.19 -0.04 1.64 1.48 3ajdA1 LEU 207 HB3 0.03 -0.06 -0.00 -0.04 1.64 1.57 3ajdA1 LEU 207 HG 0.03 0.12 -0.09 -0.04 1.64 1.65 3ajdA1 LEU 207 HD13 0.03 -0.00 -0.16 -0.04 0.93 0.76 3ajdA1 LEU 207 HD23 0.09 -0.04 -0.47 -0.04 0.89 0.42 3ajdA1 VAL 208 H 0.01 0.60 0.41 -0.55 8.24 8.71 3ajdA1 VAL 208 HA 0.02 0.30 1.18 -0.75 4.13 4.88 3ajdA1 VAL 208 HB -0.01 -0.07 0.17 -0.04 2.12 2.16 3ajdA1 VAL 208 HG13 -0.05 -0.01 -0.19 -0.04 0.97 0.68 3ajdA1 VAL 208 HG23 -0.01 0.02 -0.15 -0.04 0.95 0.76 3ajdA1 TYR 209 H 0.11 0.62 0.29 -0.55 8.29 8.76 3ajdA1 TYR 209 HA 0.01 0.27 0.99 -0.75 4.56 5.08 3ajdA1 TYR 209 HB2 0.03 -0.01 -0.02 -0.04 3.06 3.02 3ajdA1 TYR 209 HB3 0.04 -0.07 0.09 -0.04 2.98 3.00 3ajdA1 TYR 209 HD2 0.15 -0.04 -0.04 -0.04 7.15 7.18 3ajdA1 TYR 209 HE2 0.08 -0.02 -0.04 -0.04 6.85 6.83 3ajdA1 SER 210 H -0.41 0.65 0.48 -0.55 8.46 8.64 3ajdA1 SER 210 HA -0.25 0.37 1.01 -0.75 4.49 4.86 3ajdA1 SER 210 HB2 0.21 0.02 0.14 -0.04 3.95 4.28 3ajdA1 SER 210 HB3 -0.07 0.00 -0.05 -0.04 3.93 3.77 3ajdA1 THR 211 H -0.12 0.53 0.42 -0.55 8.28 8.57 3ajdA1 THR 211 HA -0.29 0.15 0.51 -0.75 4.39 4.00 3ajdA1 THR 211 HB -0.28 0.08 0.12 -0.04 4.32 4.20 3ajdA1 THR 211 HG23 -0.07 0.06 -0.02 -0.04 1.22 1.15 3ajdA1 CYS 212 H -0.56 0.22 0.16 -0.55 8.50 7.77 3ajdA1 CYS 212 HA -0.97 0.30 0.80 -0.75 4.58 3.96 3ajdA1 CYS 212 HB2 -0.30 0.05 0.15 -0.04 2.97 2.83 3ajdA1 CYS 212 HB3 -0.80 -0.00 0.12 -0.04 2.97 2.24 3ajdA1 SER 213 H -0.24 0.06 -0.18 -0.55 8.46 7.55 3ajdA1 SER 213 HA -0.12 0.05 0.59 -0.75 4.49 4.26 3ajdA1 SER 213 HB2 -0.09 0.05 0.11 -0.04 3.95 3.97 3ajdA1 SER 213 HB3 -0.09 0.10 0.04 -0.04 3.93 3.94 3ajdA1 MET 214 H -0.07 0.11 0.13 -0.55 8.47 8.09 3ajdA1 MET 214 HA -0.09 0.23 0.71 -0.75 4.52 4.61 3ajdA1 MET 214 HB2 -0.04 -0.03 0.06 -0.04 2.15 2.10 3ajdA1 MET 214 HB3 -0.04 -0.02 0.14 -0.04 2.03 2.08 3ajdA1 MET 214 HG2 -0.09 0.10 -0.31 -0.04 2.63 2.29 3ajdA1 MET 214 HG3 -0.05 0.01 -0.01 -0.04 2.56 2.46 3ajdA1 MET 214 HE3 -0.09 0.05 -0.38 -0.04 2.10 1.64 3ajdA1 GLU 215 H -0.06 0.03 -0.11 -0.55 8.60 7.91 3ajdA1 GLU 215 HA -0.03 0.12 0.40 -0.75 4.29 4.03 3ajdA1 GLU 215 HB2 -0.04 0.01 0.01 -0.04 2.09 2.03 3ajdA1 GLU 215 HB3 -0.03 -0.03 0.03 -0.04 1.99 1.91 3ajdA1 GLU 215 HG2 -0.04 -0.07 0.09 -0.04 2.34 2.28 3ajdA1 GLU 215 HG3 -0.03 0.09 0.05 -0.04 2.34 2.40 3ajdA1 VAL 216 H -0.02 0.17 0.17 -0.55 8.24 8.01 3ajdA1 VAL 216 HA -0.01 0.13 0.23 -0.75 4.13 3.72 3ajdA1 VAL 216 HB 0.01 0.03 0.08 -0.04 2.12 2.19 3ajdA1 VAL 216 HG13 0.00 0.02 0.08 -0.04 0.97 1.04 3ajdA1 VAL 216 HG23 -0.01 0.01 -0.00 -0.04 0.95 0.90 3ajdA1 GLU 217 H -0.03 0.09 -0.28 -0.55 8.60 7.84 3ajdA1 GLU 217 HA -0.03 0.20 0.88 -0.75 4.29 4.58 3ajdA1 GLU 217 HB2 -0.04 0.00 0.03 -0.04 2.09 2.05 3ajdA1 GLU 217 HB3 -0.05 0.03 0.14 -0.04 1.99 2.07 3ajdA1 GLU 217 HG2 -0.02 -0.06 -0.15 -0.04 2.34 2.08 3ajdA1 GLU 217 HG3 -0.03 0.04 -0.02 -0.04 2.34 2.29 3ajdA1 GLU 218 H -0.07 0.50 -0.32 -0.55 8.60 8.16 3ajdA1 GLU 218 HA -0.02 0.20 0.82 -0.75 4.29 4.54 3ajdA1 GLU 218 HB2 -0.05 -0.01 -0.10 -0.04 2.09 1.89 3ajdA1 GLU 218 HB3 0.02 0.05 0.06 -0.04 1.99 2.08 3ajdA1 GLU 218 HG2 -0.03 0.11 -0.24 -0.04 2.34 2.15 3ajdA1 GLU 218 HG3 -0.04 -0.23 -0.41 -0.04 2.34 1.62 3ajdA1 ASN 219 H -0.20 0.01 -0.22 -0.55 8.53 7.58 3ajdA1 ASN 219 HA -0.50 0.29 0.72 -0.75 4.76 4.51 3ajdA1 ASN 219 HB2 -0.50 -0.04 0.10 -0.04 2.88 2.40 3ajdA1 ASN 219 HB3 -1.65 0.00 0.13 -0.04 2.79 1.23 3ajdA1 ASN 219 HD21 -0.10 0.59 -0.15 -0.04 7.03 7.32 3ajdA1 ASN 219 HD22 -0.12 0.25 -0.56 -0.04 7.74 7.26 3ajdA1 GLU 220 H -0.76 0.21 0.09 -0.55 8.60 7.60 3ajdA1 GLU 220 HA -0.16 0.10 0.25 -0.75 4.29 3.73 3ajdA1 GLU 220 HB2 -0.81 0.04 0.09 -0.04 2.09 1.37 3ajdA1 GLU 220 HB3 -0.48 0.07 -0.05 -0.04 1.99 1.49 3ajdA1 GLU 220 HG2 -1.07 -0.03 -0.02 -0.04 2.34 1.18 3ajdA1 GLU 220 HG3 -0.21 0.06 0.04 -0.04 2.34 2.19 3ajdA1 GLU 221 H -0.14 0.08 -0.35 -0.55 8.60 7.65 3ajdA1 GLU 221 HA 0.02 0.07 0.37 -0.75 4.29 4.00 3ajdA1 GLU 221 HB2 -0.04 -0.05 -0.03 -0.04 2.09 1.93 3ajdA1 GLU 221 HB3 0.00 0.04 0.02 -0.04 1.99 2.02 3ajdA1 GLU 221 HG2 0.09 -0.04 0.07 -0.04 2.34 2.42 3ajdA1 GLU 221 HG3 0.04 0.08 0.08 -0.04 2.34 2.50 3ajdA1 VAL 222 H -0.10 0.33 -0.49 -0.55 8.24 7.43 3ajdA1 VAL 222 HA -0.05 0.06 0.49 -0.75 4.13 3.88 3ajdA1 VAL 222 HB -0.29 0.17 -0.12 -0.04 2.12 1.84 3ajdA1 VAL 222 HG13 -0.53 -0.01 -0.24 -0.04 0.97 0.15 3ajdA1 VAL 222 HG23 -0.15 -0.04 -0.18 -0.04 0.95 0.54 3ajdA1 ILE 223 H -0.01 0.26 -0.26 -0.55 8.25 7.68 3ajdA1 ILE 223 HA 0.00 0.08 0.43 -0.75 4.18 3.93 3ajdA1 ILE 223 HB 0.07 0.08 0.10 -0.04 1.89 2.10 3ajdA1 ILE 223 HG12 0.24 0.06 -0.10 -0.04 1.49 1.65 3ajdA1 ILE 223 HG13 0.28 -0.01 -0.09 -0.04 1.21 1.35 3ajdA1 ILE 223 HG23 0.05 0.01 -0.14 -0.04 0.93 0.81 3ajdA1 ILE 223 HD13 0.09 0.01 -0.18 -0.04 0.88 0.76 3ajdA1 LYS 224 H 0.02 0.62 0.02 -0.55 8.42 8.53 3ajdA1 LYS 224 HA 0.02 0.05 0.45 -0.75 4.32 4.09 3ajdA1 LYS 224 HB2 0.05 -0.02 0.09 -0.04 1.87 1.95 3ajdA1 LYS 224 HB3 0.05 0.01 -0.02 -0.04 1.79 1.80 3ajdA1 LYS 224 HG2 0.06 0.02 0.00 -0.04 1.46 1.50 3ajdA1 LYS 224 HG3 0.04 0.00 0.01 -0.04 1.46 1.47 3ajdA1 LYS 224 HD2 0.17 -0.02 -0.09 -0.04 1.69 1.70 3ajdA1 LYS 224 HD3 0.12 -0.08 -0.20 -0.04 1.68 1.48 3ajdA1 LYS 224 HE2 0.08 0.02 -0.04 -0.04 2.99 3.01 3ajdA1 LYS 224 HE3 0.10 0.03 -0.03 -0.04 2.99 3.05 3ajdA1 TYR 225 H 0.12 0.41 -0.45 -0.55 8.29 7.82 3ajdA1 TYR 225 HA -0.02 0.01 0.36 -0.75 4.56 4.15 3ajdA1 TYR 225 HB2 -0.04 -0.01 0.12 -0.04 3.06 3.09 3ajdA1 TYR 225 HB3 -0.06 0.14 0.19 -0.04 2.98 3.21 3ajdA1 TYR 225 HD2 -0.04 0.04 -0.00 -0.04 7.15 7.11 3ajdA1 TYR 225 HE2 -0.02 0.08 -0.06 -0.04 6.85 6.81 3ajdA1 ILE 226 H 0.00 0.42 -0.20 -0.55 8.25 7.92 3ajdA1 ILE 226 HA -0.49 0.03 0.26 -0.75 4.18 3.22 3ajdA1 ILE 226 HB 0.01 0.01 0.03 -0.04 1.89 1.90 3ajdA1 ILE 226 HG12 -0.02 0.02 -0.18 -0.04 1.49 1.26 3ajdA1 ILE 226 HG13 -0.08 0.01 -0.12 -0.04 1.21 0.98 3ajdA1 ILE 226 HG23 -0.03 0.03 -0.08 -0.04 0.93 0.81 3ajdA1 ILE 226 HD13 -0.10 -0.01 -0.09 -0.04 0.88 0.63 3ajdA1 LEU 227 H -0.05 0.53 -0.13 -0.55 8.37 8.16 3ajdA1 LEU 227 HA -0.05 0.10 0.46 -0.75 4.35 4.11 3ajdA1 LEU 227 HB2 -0.01 0.02 0.07 -0.04 1.64 1.67 3ajdA1 LEU 227 HB3 -0.01 -0.01 -0.00 -0.04 1.64 1.57 3ajdA1 LEU 227 HG -0.01 0.09 -0.02 -0.04 1.64 1.66 3ajdA1 LEU 227 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.78 3ajdA1 LEU 227 HD23 -0.01 -0.00 -0.15 -0.04 0.89 0.69 3ajdA1 GLN 228 H -0.08 0.45 -0.23 -0.55 8.47 8.06 3ajdA1 GLN 228 HA -0.04 0.05 0.57 -0.75 4.36 4.18 3ajdA1 GLN 228 HB2 -0.02 -0.03 0.10 -0.04 2.15 2.15 3ajdA1 GLN 228 HB3 -0.07 0.08 0.11 -0.04 2.02 2.10 3ajdA1 GLN 228 HG2 -0.01 -0.07 -0.05 -0.04 2.40 2.23 3ajdA1 GLN 228 HG3 -0.03 0.02 -0.07 -0.04 2.39 2.27 3ajdA1 GLN 228 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 3ajdA1 GLN 228 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 3ajdA1 LYS 229 H -0.26 0.43 -0.11 -0.55 8.42 7.92 3ajdA1 LYS 229 HA -0.13 0.01 0.36 -0.75 4.32 3.80 3ajdA1 LYS 229 HB2 -0.62 -0.02 0.07 -0.04 1.87 1.27 3ajdA1 LYS 229 HB3 -0.43 0.04 0.09 -0.04 1.79 1.45 3ajdA1 LYS 229 HG2 -0.13 0.01 -0.28 -0.04 1.46 1.02 3ajdA1 LYS 229 HG3 -0.11 -0.04 0.04 -0.04 1.46 1.30 3ajdA1 LYS 229 HD2 -0.24 -0.04 -0.06 -0.04 1.69 1.30 3ajdA1 LYS 229 HD3 -0.19 -0.01 -0.08 -0.04 1.68 1.36 3ajdA1 LYS 229 HE2 0.10 -0.05 -0.05 -0.04 2.99 2.95 3ajdA1 LYS 229 HE3 0.00 0.02 -0.06 -0.04 2.99 2.91 3ajdA1 ARG 230 H -0.12 0.47 -0.20 -0.55 8.46 8.06 3ajdA1 ARG 230 HA -0.05 0.13 0.94 -0.75 4.34 4.61 3ajdA1 ARG 230 HB2 -0.06 0.11 0.02 -0.04 1.90 1.93 3ajdA1 ARG 230 HB3 -0.04 -0.15 -0.04 -0.04 1.80 1.53 3ajdA1 ARG 230 HG2 -0.06 0.04 -0.19 -0.04 1.67 1.41 3ajdA1 ARG 230 HG3 -0.13 -0.00 -0.11 -0.04 1.67 1.39 3ajdA1 ARG 230 HD2 -0.03 -0.04 -0.05 -0.04 3.22 3.06 3ajdA1 ARG 230 HD3 -0.04 0.00 -0.10 -0.04 3.22 3.05 3ajdA1 ASN 231 H -0.03 0.15 0.14 -0.55 8.53 8.25 3ajdA1 ASN 231 HA -0.02 0.28 0.85 -0.75 4.76 5.11 3ajdA1 ASN 231 HB2 -0.02 -0.01 0.19 -0.04 2.88 3.01 3ajdA1 ASN 231 HB3 -0.02 0.03 0.04 -0.04 2.79 2.80 3ajdA1 ASN 231 HD21 -0.01 -0.01 0.00 -0.04 7.03 6.97 3ajdA1 ASN 231 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.71 3ajdA1 ASP 232 H -0.02 0.06 -0.28 -0.55 8.40 7.61 3ajdA1 ASP 232 HA -0.01 0.21 0.88 -0.75 4.63 4.95 3ajdA1 ASP 232 HB2 -0.01 0.22 0.18 -0.04 2.71 3.05 3ajdA1 ASP 232 HB3 -0.02 -0.04 -0.06 -0.04 2.70 2.54 3ajdA1 VAL 233 H -0.02 0.32 -0.12 -0.55 8.24 7.87 3ajdA1 VAL 233 HA -0.00 0.35 0.97 -0.75 4.13 4.69 3ajdA1 VAL 233 HB -0.01 -0.03 -0.29 -0.04 2.12 1.74 3ajdA1 VAL 233 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.70 3ajdA1 VAL 233 HG23 -0.00 0.00 -0.14 -0.04 0.95 0.77 3ajdA1 GLU 234 H 0.00 0.60 0.34 -0.55 8.60 8.99 3ajdA1 GLU 234 HA -0.00 0.14 0.72 -0.75 4.29 4.39 3ajdA1 GLU 234 HB2 0.00 -0.02 0.11 -0.04 2.09 2.14 3ajdA1 GLU 234 HB3 -0.00 0.02 -0.12 -0.04 1.99 1.85 3ajdA1 GLU 234 HG2 0.00 0.03 -0.07 -0.04 2.34 2.26 3ajdA1 GLU 234 HG3 0.00 0.09 -0.37 -0.04 2.34 2.02 3ajdA1 LEU 235 H 0.01 0.11 0.15 -0.55 8.37 8.09 3ajdA1 LEU 235 HA 0.01 0.16 0.73 -0.75 4.35 4.50 3ajdA1 LEU 235 HB2 0.02 -0.05 0.08 -0.04 1.64 1.64 3ajdA1 LEU 235 HB3 0.01 -0.03 0.05 -0.04 1.64 1.63 3ajdA1 LEU 235 HG 0.01 0.21 -0.11 -0.04 1.64 1.71 3ajdA1 LEU 235 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.87 3ajdA1 LEU 235 HD23 0.02 -0.05 -0.10 -0.04 0.89 0.72 3ajdA1 ILE 236 H 0.01 0.77 0.32 -0.55 8.25 8.80 3ajdA1 ILE 236 HA 0.01 0.10 0.79 -0.75 4.18 4.31 3ajdA1 ILE 236 HB 0.01 -0.04 -0.10 -0.04 1.89 1.71 3ajdA1 ILE 236 HG12 0.01 0.00 -0.11 -0.04 1.49 1.35 3ajdA1 ILE 236 HG13 0.01 -0.06 -0.33 -0.04 1.21 0.79 3ajdA1 ILE 236 HG23 0.01 0.02 -0.21 -0.04 0.93 0.71 3ajdA1 ILE 236 HD13 0.01 0.02 -0.17 -0.04 0.88 0.70 3ajdA1 ILE 237 H 0.01 0.11 0.05 -0.55 8.25 7.87 3ajdA1 ILE 237 HA 0.01 0.05 0.54 -0.75 4.18 4.03 3ajdA1 ILE 237 HB 0.01 -0.01 0.11 -0.04 1.89 1.95 3ajdA1 ILE 237 HG12 0.01 0.03 0.03 -0.04 1.49 1.51 3ajdA1 ILE 237 HG13 0.01 -0.03 -0.02 -0.04 1.21 1.13 3ajdA1 ILE 237 HG23 0.01 -0.03 -0.17 -0.04 0.93 0.70 3ajdA1 ILE 237 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.67 3ajdA1 ILE 238 H 0.00 0.57 0.40 -0.55 8.25 8.68 3ajdA1 ILE 238 HA 0.03 0.16 0.83 -0.75 4.18 4.44 3ajdA1 ILE 238 HB -0.01 -0.03 0.00 -0.04 1.89 1.82 3ajdA1 ILE 238 HG12 0.00 0.04 -0.09 -0.04 1.49 1.41 3ajdA1 ILE 238 HG13 -0.01 0.18 0.04 -0.04 1.21 1.37 3ajdA1 ILE 238 HG23 0.10 0.01 -0.14 -0.04 0.93 0.85 3ajdA1 ILE 238 HD13 -0.08 -0.03 -0.15 -0.04 0.88 0.58 3ajdA1 LYS 239 H 0.03 0.22 0.07 -0.55 8.42 8.19 3ajdA1 LYS 239 HA 0.03 0.12 0.81 -0.75 4.32 4.53 3ajdA1 LYS 239 HB2 -0.02 0.05 0.08 -0.04 1.87 1.95 3ajdA1 LYS 239 HB3 -0.01 -0.13 0.02 -0.04 1.79 1.63 3ajdA1 LYS 239 HG2 0.01 0.00 -0.06 -0.04 1.46 1.36 3ajdA1 LYS 239 HG3 0.00 0.06 -0.23 -0.04 1.46 1.26 3ajdA1 LYS 239 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.63 3ajdA1 LYS 239 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.59 3ajdA1 LYS 239 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 3ajdA1 LYS 239 HE3 -0.00 0.07 -0.06 -0.04 2.99 2.95 3ajdA1 ALA 240 H 0.04 0.16 0.09 -0.55 8.40 8.15 3ajdA1 ALA 240 HA 0.28 0.15 0.42 -0.75 4.34 4.43 3ajdA1 ALA 240 HB3 0.06 0.04 -0.03 -0.04 1.41 1.44 3ajdA1 ASN 241 H -0.02 0.01 -0.25 -0.55 8.53 7.73 3ajdA1 ASN 241 HA -0.05 0.07 0.16 -0.75 4.76 4.19 3ajdA1 ASN 241 HB2 -0.08 0.07 -0.10 -0.04 2.88 2.72 3ajdA1 ASN 241 HB3 -0.04 0.03 0.04 -0.04 2.79 2.77 3ajdA1 ASN 241 HD21 -0.03 0.01 -0.01 -0.04 7.03 6.96 3ajdA1 ASN 241 HD22 -0.06 0.07 -0.04 -0.04 7.74 7.67 3ajdA1 GLU 242 H -0.35 0.15 -0.27 -0.55 8.60 7.58 3ajdA1 GLU 242 HA -0.21 0.11 0.48 -0.75 4.29 3.91 3ajdA1 GLU 242 HB2 -0.25 0.02 0.09 -0.04 2.09 1.91 3ajdA1 GLU 242 HB3 -0.32 -0.03 0.05 -0.04 1.99 1.65 3ajdA1 GLU 242 HG2 -1.81 0.01 -0.09 -0.04 2.34 0.40 3ajdA1 GLU 242 HG3 -1.10 -0.01 -0.29 -0.04 2.34 0.90 3ajdA1 PHE 243 H -0.42 0.43 -0.31 -0.55 8.34 7.49 3ajdA1 PHE 243 HA -1.38 0.08 0.43 -0.75 4.62 3.00 3ajdA1 PHE 243 HB2 -0.28 0.13 0.14 -0.04 3.15 3.10 3ajdA1 PHE 243 HB3 -0.52 -0.07 0.06 -0.04 3.06 2.48 3ajdA1 PHE 243 HD2 -0.50 0.01 -0.06 -0.04 7.28 6.69 3ajdA1 PHE 243 HE2 -0.01 0.05 -0.11 -0.04 7.38 7.28 3ajdA1 PHE 243 HZ -0.04 0.04 -0.12 -0.04 7.32 7.16 3ajdA1 LYS 244 H -0.22 0.52 -0.16 -0.55 8.42 8.00 3ajdA1 LYS 244 HA -0.05 0.03 0.33 -0.75 4.32 3.88 3ajdA1 LYS 244 HB2 0.07 -0.03 0.08 -0.04 1.87 1.95 3ajdA1 LYS 244 HB3 0.02 -0.04 0.02 -0.04 1.79 1.76 3ajdA1 LYS 244 HG2 -0.04 0.16 0.05 -0.04 1.46 1.59 3ajdA1 LYS 244 HG3 0.01 -0.03 0.05 -0.04 1.46 1.44 3ajdA1 LYS 244 HD2 -0.01 -0.09 0.03 -0.04 1.69 1.58 3ajdA1 LYS 244 HD3 -0.06 0.15 -0.03 -0.04 1.68 1.71 3ajdA1 LYS 244 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.89 3ajdA1 LYS 244 HE3 -0.03 -0.05 0.02 -0.04 2.99 2.90 3ajdA1 GLY 245 H 0.01 0.14 0.17 -0.55 8.43 8.20 3ajdA1 GLY 245 HA2 0.05 -0.00 0.33 -0.51 4.01 3.87 3ajdA1 GLY 245 HA3 0.08 0.07 0.47 -0.51 4.01 4.11 3ajdA1 ILE 246 H -0.02 0.42 -0.29 -0.55 8.25 7.81 3ajdA1 ILE 246 HA 0.02 0.09 0.80 -0.75 4.18 4.33 3ajdA1 ILE 246 HB -0.09 0.15 -0.00 -0.04 1.89 1.91 3ajdA1 ILE 246 HG12 -0.17 0.17 -0.31 -0.04 1.49 1.14 3ajdA1 ILE 246 HG13 -0.14 -0.05 -0.16 -0.04 1.21 0.82 3ajdA1 ILE 246 HG23 -0.09 -0.03 -0.19 -0.04 0.93 0.58 3ajdA1 ILE 246 HD13 0.02 -0.02 -0.32 -0.04 0.88 0.52 3ajdA1 ASN 247 H 0.05 0.12 0.07 -0.55 8.53 8.23 3ajdA1 ASN 247 HA 0.06 0.11 0.55 -0.75 4.76 4.72 3ajdA1 ASN 247 HB2 0.08 -0.02 0.04 -0.04 2.88 2.95 3ajdA1 ASN 247 HB3 0.14 0.12 0.20 -0.04 2.79 3.21 3ajdA1 ASN 247 HD21 0.03 -0.08 -0.02 -0.04 7.03 6.91 3ajdA1 ASN 247 HD22 0.11 0.50 -0.05 -0.04 7.74 8.26 3ajdA1 ILE 248 H 0.06 0.44 0.22 -0.55 8.25 8.42 3ajdA1 ILE 248 HA 0.15 0.32 1.08 -0.75 4.18 4.97 3ajdA1 ILE 248 HB -0.06 -0.09 -0.31 -0.04 1.89 1.39 3ajdA1 ILE 248 HG12 -0.01 -0.03 -0.20 -0.04 1.49 1.21 3ajdA1 ILE 248 HG13 -0.06 0.08 -0.23 -0.04 1.21 0.96 3ajdA1 ILE 248 HG23 0.02 0.04 -0.02 -0.04 0.93 0.93 3ajdA1 ILE 248 HD13 -0.33 -0.02 -0.16 -0.04 0.88 0.33 3ajdA1 LYS 249 H 0.19 0.65 0.39 -0.55 8.42 9.09 3ajdA1 LYS 249 HA 0.07 0.06 0.62 -0.75 4.32 4.32 3ajdA1 LYS 249 HB2 0.07 -0.12 0.21 -0.04 1.87 1.99 3ajdA1 LYS 249 HB3 0.06 0.09 -0.07 -0.04 1.79 1.83 3ajdA1 LYS 249 HG2 0.37 0.01 -0.10 -0.04 1.46 1.70 3ajdA1 LYS 249 HG3 0.20 0.15 -0.13 -0.04 1.46 1.65 3ajdA1 LYS 249 HD2 -0.06 -0.02 -0.03 -0.04 1.69 1.54 3ajdA1 LYS 249 HD3 -0.05 -0.00 -0.12 -0.04 1.68 1.47 3ajdA1 LYS 249 HE2 -0.85 0.01 -0.12 -0.04 2.99 2.00 3ajdA1 LYS 249 HE3 -0.60 0.00 -0.07 -0.04 2.99 2.28 3ajdA1 GLU 250 H 0.08 0.08 0.21 -0.55 8.60 8.42 3ajdA1 GLU 250 HA 0.07 0.27 0.69 -0.75 4.29 4.56 3ajdA1 GLU 250 HB2 0.07 -0.06 0.18 -0.04 2.09 2.24 3ajdA1 GLU 250 HB3 0.08 0.18 0.13 -0.04 1.99 2.34 3ajdA1 GLU 250 HG2 0.04 0.13 0.13 -0.04 2.34 2.60 3ajdA1 GLU 250 HG3 0.05 -0.08 0.12 -0.04 2.34 2.39 3ajdA1 GLY 251 H 0.09 0.45 0.08 -0.55 8.43 8.51 3ajdA1 GLY 251 HA2 0.18 0.15 0.60 -0.51 4.01 4.43 3ajdA1 GLY 251 HA3 0.18 -0.07 0.27 -0.51 4.01 3.88 3ajdA1 TYR 252 H -0.10 0.07 0.09 -0.55 8.29 7.81 3ajdA1 TYR 252 HA 0.07 0.24 0.59 -0.75 4.56 4.70 3ajdA1 TYR 252 HB2 0.04 0.04 0.16 -0.04 3.06 3.25 3ajdA1 TYR 252 HB3 0.05 0.04 0.05 -0.04 2.98 3.07 3ajdA1 TYR 252 HD2 0.03 0.05 -0.05 -0.04 7.15 7.13 3ajdA1 TYR 252 HE2 -0.02 0.02 -0.03 -0.04 6.85 6.79 3ajdA1 ILE 253 H -0.00 0.04 -0.36 -0.55 8.25 7.37 3ajdA1 ILE 253 HA 0.09 0.19 0.78 -0.75 4.18 4.48 3ajdA1 ILE 253 HB 0.04 -0.10 0.06 -0.04 1.89 1.86 3ajdA1 ILE 253 HG12 0.05 0.10 -0.01 -0.04 1.49 1.59 3ajdA1 ILE 253 HG13 -0.11 -0.13 -0.18 -0.04 1.21 0.75 3ajdA1 ILE 253 HG23 0.04 0.08 -0.12 -0.04 0.93 0.89 3ajdA1 ILE 253 HD13 0.02 0.00 -0.02 -0.04 0.88 0.84 3ajdA1 LYS 254 H 0.06 0.15 0.03 -0.55 8.42 8.10 3ajdA1 LYS 254 HA 0.05 0.06 0.47 -0.75 4.32 4.14 3ajdA1 LYS 254 HB2 0.04 0.03 0.11 -0.04 1.87 2.01 3ajdA1 LYS 254 HB3 0.04 0.00 0.11 -0.04 1.79 1.90 3ajdA1 LYS 254 HG2 0.03 0.04 -0.24 -0.04 1.46 1.24 3ajdA1 LYS 254 HG3 0.03 -0.02 0.04 -0.04 1.46 1.48 3ajdA1 LYS 254 HD2 0.02 0.01 -0.02 -0.04 1.69 1.65 3ajdA1 LYS 254 HD3 0.03 0.00 0.01 -0.04 1.68 1.67 3ajdA1 LYS 254 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.93 3ajdA1 LYS 254 HE3 0.02 0.01 -0.07 -0.04 2.99 2.91 3ajdA1 GLY 255 H 0.03 0.14 0.25 -0.55 8.43 8.30 3ajdA1 GLY 255 HA2 0.01 0.06 0.46 -0.51 4.01 4.02 3ajdA1 GLY 255 HA3 0.01 0.15 0.70 -0.51 4.01 4.36 3ajdA1 THR 256 H 0.02 0.39 -0.12 -0.55 8.28 8.03 3ajdA1 THR 256 HA -0.12 0.24 1.05 -0.75 4.39 4.81 3ajdA1 THR 256 HB -0.28 0.07 0.13 -0.04 4.32 4.21 3ajdA1 THR 256 HG23 0.07 -0.00 -0.07 -0.04 1.22 1.18 3ajdA1 LEU 257 H -0.33 0.71 0.41 -0.55 8.37 8.62 3ajdA1 LEU 257 HA -0.01 0.24 1.07 -0.75 4.35 4.89 3ajdA1 LEU 257 HB2 -0.18 -0.03 0.01 -0.04 1.64 1.40 3ajdA1 LEU 257 HB3 -0.10 0.03 -0.08 -0.04 1.64 1.45 3ajdA1 LEU 257 HG -0.05 0.02 -0.42 -0.04 1.64 1.14 3ajdA1 LEU 257 HD13 0.00 -0.01 -0.39 -0.04 0.93 0.49 3ajdA1 LEU 257 HD23 0.02 0.03 -0.33 -0.04 0.89 0.58 3ajdA1 ARG 258 H 0.05 0.79 0.36 -0.55 8.46 9.10 3ajdA1 ARG 258 HA -0.05 0.32 1.07 -0.75 4.34 4.93 3ajdA1 ARG 258 HB2 0.13 -0.13 0.01 -0.04 1.90 1.86 3ajdA1 ARG 258 HB3 0.07 0.03 -0.00 -0.04 1.80 1.85 3ajdA1 ARG 258 HG2 -1.41 0.04 -0.24 -0.04 1.67 0.01 3ajdA1 ARG 258 HG3 -0.31 0.12 0.13 -0.04 1.67 1.56 3ajdA1 ARG 258 HD2 0.08 -0.03 -0.04 -0.04 3.22 3.19 3ajdA1 ARG 258 HD3 -0.37 0.01 -0.03 -0.04 3.22 2.79 3ajdA1 VAL 259 H -0.16 0.66 0.39 -0.55 8.24 8.58 3ajdA1 VAL 259 HA -0.02 0.23 0.96 -0.75 4.13 4.55 3ajdA1 VAL 259 HB -0.01 0.00 0.09 -0.04 2.12 2.16 3ajdA1 VAL 259 HG13 -0.02 -0.01 -0.21 -0.04 0.97 0.69 3ajdA1 VAL 259 HG23 -0.14 -0.02 -0.15 -0.04 0.95 0.60 3ajdA1 PHE 260 H 0.19 0.70 0.32 -0.55 8.34 8.99 3ajdA1 PHE 260 HA 0.04 0.13 0.86 -0.75 4.62 4.89 3ajdA1 PHE 260 HB2 0.02 0.02 0.03 -0.04 3.15 3.19 3ajdA1 PHE 260 HB3 0.03 0.05 0.07 -0.04 3.06 3.17 3ajdA1 PHE 260 HD2 0.03 0.07 -0.07 -0.04 7.28 7.27 3ajdA1 PHE 260 HE2 0.04 -0.01 -0.09 -0.04 7.38 7.28 3ajdA1 PHE 260 HZ 0.06 -0.02 -0.08 -0.04 7.32 7.23 3ajdA1 PRO 261 HA 0.09 0.18 0.35 -0.51 4.44 4.55 3ajdA1 PRO 261 HB2 0.09 -0.01 0.01 -0.04 2.28 2.33 3ajdA1 PRO 261 HB3 0.07 0.03 0.07 -0.04 2.02 2.15 3ajdA1 PRO 261 HG2 0.09 -0.01 0.09 -0.04 2.03 2.17 3ajdA1 PRO 261 HG3 0.07 0.09 0.10 -0.04 2.03 2.25 3ajdA1 PRO 261 HD2 0.26 0.07 0.20 -0.04 3.68 4.17 3ajdA1 PRO 261 HD3 0.14 0.12 0.24 -0.04 3.65 4.11 3ajdA1 PRO 262 HA 0.07 0.05 0.36 -0.51 4.44 4.42 3ajdA1 PRO 262 HB2 0.07 -0.00 0.10 -0.04 2.28 2.41 3ajdA1 PRO 262 HB3 0.05 0.03 0.13 -0.04 2.02 2.19 3ajdA1 PRO 262 HG2 0.09 0.00 0.05 -0.04 2.03 2.13 3ajdA1 PRO 262 HG3 0.06 0.03 0.10 -0.04 2.03 2.18 3ajdA1 PRO 262 HD2 0.08 0.07 0.14 -0.04 3.68 3.93 3ajdA1 PRO 262 HD3 0.06 0.09 0.38 -0.04 3.65 4.14 3ajdA1 ASN 263 H 0.09 0.31 0.16 -0.55 8.53 8.55 3ajdA1 ASN 263 HA 0.12 0.01 0.61 -0.75 4.76 4.75 3ajdA1 ASN 263 HB2 0.05 0.22 0.03 -0.04 2.88 3.14 3ajdA1 ASN 263 HB3 0.01 -0.12 0.07 -0.04 2.79 2.71 3ajdA1 ASN 263 HD21 0.13 0.12 0.03 -0.04 7.03 7.27 3ajdA1 ASN 263 HD22 0.07 -0.12 0.07 -0.04 7.74 7.72 3ajdA1 GLU 264 H 0.07 -0.09 0.13 -0.55 8.60 8.16 3ajdA1 GLU 264 HA 0.08 0.15 0.47 -0.75 4.29 4.24 3ajdA1 GLU 264 HB2 0.11 -0.04 0.16 -0.04 2.09 2.27 3ajdA1 GLU 264 HB3 0.16 -0.17 0.09 -0.04 1.99 2.03 3ajdA1 GLU 264 HG2 0.14 0.34 -0.14 -0.04 2.34 2.63 3ajdA1 GLU 264 HG3 0.08 0.02 0.08 -0.04 2.34 2.49 3ajdA1 PRO 265 HA -0.07 0.37 0.43 -0.51 4.44 4.66 3ajdA1 PRO 265 HB2 -0.07 0.03 0.08 -0.04 2.28 2.27 3ajdA1 PRO 265 HB3 -0.09 0.02 0.12 -0.04 2.02 2.03 3ajdA1 PRO 265 HG2 -0.00 -0.03 0.11 -0.04 2.03 2.07 3ajdA1 PRO 265 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 3ajdA1 PRO 265 HD2 0.01 0.02 0.23 -0.04 3.68 3.90 3ajdA1 PRO 265 HD3 0.04 0.21 0.25 -0.04 3.65 4.11 3ajdA1 PHE 266 H -0.06 0.38 0.37 -0.55 8.34 8.47 3ajdA1 PHE 266 HA -0.07 0.22 0.77 -0.75 4.62 4.79 3ajdA1 PHE 266 HB2 -0.12 0.07 -0.30 -0.04 3.15 2.76 3ajdA1 PHE 266 HB3 -0.15 -0.04 -0.17 -0.04 3.06 2.66 3ajdA1 PHE 266 HD2 -0.10 0.08 -0.19 -0.04 7.28 7.02 3ajdA1 PHE 266 HE2 -0.08 -0.06 -0.13 -0.04 7.38 7.07 3ajdA1 PHE 266 HZ -0.06 -0.03 -0.10 -0.04 7.32 7.09 3ajdA1 PHE 267 H 0.03 0.57 0.40 -0.55 8.34 8.80 3ajdA1 PHE 267 HA -0.06 0.30 1.10 -0.75 4.62 5.20 3ajdA1 PHE 267 HB2 -0.10 -0.00 0.05 -0.04 3.15 3.06 3ajdA1 PHE 267 HB3 -0.11 0.03 0.19 -0.04 3.06 3.13 3ajdA1 PHE 267 HD2 -0.02 0.05 -0.05 -0.04 7.28 7.22 3ajdA1 PHE 267 HE2 0.06 -0.03 -0.17 -0.04 7.38 7.21 3ajdA1 PHE 267 HZ -0.04 -0.02 -0.17 -0.04 7.32 7.05 3ajdA1 ILE 268 H -0.74 0.65 0.38 -0.55 8.25 8.00 3ajdA1 ILE 268 HA -0.30 0.32 1.13 -0.75 4.18 4.57 3ajdA1 ILE 268 HB -0.26 -0.06 0.04 -0.04 1.89 1.56 3ajdA1 ILE 268 HG12 -0.21 -0.01 -0.18 -0.04 1.49 1.04 3ajdA1 ILE 268 HG13 -0.04 0.13 -0.51 -0.04 1.21 0.75 3ajdA1 ILE 268 HG23 -0.16 0.01 -0.11 -0.04 0.93 0.63 3ajdA1 ILE 268 HD13 -0.18 0.01 -0.32 -0.04 0.88 0.35 3ajdA1 ALA 269 H -0.17 0.73 0.44 -0.55 8.40 8.85 3ajdA1 ALA 269 HA -0.16 0.16 0.85 -0.75 4.34 4.44 3ajdA1 ALA 269 HB3 0.00 -0.02 0.00 -0.04 1.41 1.36 3ajdA1 LYS 270 H -0.02 0.32 0.28 -0.55 8.42 8.45 3ajdA1 LYS 270 HA 0.01 0.29 1.16 -0.75 4.32 5.03 3ajdA1 LYS 270 HB2 -0.01 -0.06 -0.17 -0.04 1.87 1.59 3ajdA1 LYS 270 HB3 -0.00 0.07 0.06 -0.04 1.79 1.87 3ajdA1 LYS 270 HG2 0.01 0.01 -0.14 -0.04 1.46 1.30 3ajdA1 LYS 270 HG3 0.01 0.03 -0.05 -0.04 1.46 1.41 3ajdA1 LYS 270 HD2 0.01 -0.00 -0.17 -0.04 1.69 1.48 3ajdA1 LYS 270 HD3 0.01 -0.06 -0.12 -0.04 1.68 1.47 3ajdA1 LYS 270 HE2 0.01 -0.05 -0.07 -0.04 2.99 2.84 3ajdA1 LYS 270 HE3 0.01 -0.05 -0.08 -0.04 2.99 2.83 3ajdA1 LEU 271 H 0.02 0.74 0.45 -0.55 8.37 9.04 3ajdA1 LEU 271 HA 0.01 0.18 1.01 -0.75 4.35 4.80 3ajdA1 LEU 271 HB2 0.03 -0.03 0.03 -0.04 1.64 1.62 3ajdA1 LEU 271 HB3 0.01 0.05 -0.03 -0.04 1.64 1.63 3ajdA1 LEU 271 HG 0.04 -0.12 -0.42 -0.04 1.64 1.10 3ajdA1 LEU 271 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.73 3ajdA1 LEU 271 HD23 0.01 0.01 -0.20 -0.04 0.89 0.67 3ajdA1 ARG 272 H 0.01 0.62 0.36 -0.55 8.46 8.90 3ajdA1 ARG 272 HA 0.02 0.36 1.05 -0.75 4.34 5.01 3ajdA1 ARG 272 HB2 0.01 -0.03 -0.12 -0.04 1.90 1.72 3ajdA1 ARG 272 HB3 0.01 -0.10 -0.03 -0.04 1.80 1.64 3ajdA1 ARG 272 HG2 0.01 0.12 -0.29 -0.04 1.67 1.47 3ajdA1 ARG 272 HG3 0.01 0.21 -0.06 -0.04 1.67 1.79 3ajdA1 ARG 272 HD2 0.00 -0.10 -0.13 -0.04 3.22 2.95 3ajdA1 ARG 272 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 3ajdA1 LYS 273 H 0.02 0.67 0.19 -0.55 8.42 8.75 3ajdA1 LYS 273 HA 0.00 0.23 0.86 -0.75 4.32 4.66 3ajdA1 LYS 273 HB2 0.02 -0.01 0.05 -0.04 1.87 1.88 3ajdA1 LYS 273 HB3 0.01 -0.09 0.19 -0.04 1.79 1.86 3ajdA1 LYS 273 HG2 -0.01 -0.10 -0.11 -0.04 1.46 1.20 3ajdA1 LYS 273 HG3 -0.00 0.14 0.12 -0.04 1.46 1.67 3ajdA1 LYS 273 HD2 0.02 0.04 -0.07 -0.04 1.69 1.65 3ajdA1 LYS 273 HD3 -0.02 -0.03 -0.43 -0.04 1.68 1.16 3ajdA1 LYS 273 HE2 -0.03 -0.12 -0.04 -0.04 2.99 2.75 3ajdA1 LYS 273 HE3 0.00 -0.11 -0.06 -0.04 2.99 2.78 3ajdA1 ILE 274 H -0.01 0.61 -0.01 -0.55 8.25 8.29 3ajdA1 ILE 274 HA -0.01 0.18 0.71 -0.75 4.18 4.31 3ajdA1 ILE 274 HB -0.01 -0.00 -0.02 -0.04 1.89 1.81 3ajdA1 ILE 274 HG12 -0.01 -0.02 -0.51 -0.04 1.49 0.91 3ajdA1 ILE 274 HG13 -0.01 0.02 -0.04 -0.04 1.21 1.14 3ajdA1 ILE 274 HG23 -0.00 0.03 -0.35 -0.04 0.93 0.57 3ajdA1 ILE 274 HD13 -0.01 0.01 -0.14 -0.04 0.88 0.70