============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 12 1.040 37.883 -21.213 99.472 -99.200 -91.000 TRP6 12 1.020 35.643 -21.540 99.950 -99.200 -91.000 PHE 15 1.000 44.386 -21.929 97.014 -99.200 -91.000 TYR 27 0.840 51.309 -27.398 84.822 -99.200 -91.000 PHE 28 1.000 48.032 -36.618 89.081 -99.200 -91.000 PHE 41 1.000 42.225 -19.654 101.500 -99.200 -91.000 TYR 45 0.840 47.276 -22.179 101.239 -99.200 -91.000 PHE 59 1.000 49.713 -24.341 93.893 -99.200 -91.000 PHE 71 1.000 50.758 -29.927 74.549 -99.200 -91.000 TRP 78 1.040 56.879 -19.035 91.306 -99.200 -91.000 TRP6 78 1.020 56.651 -20.692 93.029 -99.200 -91.000 PHE 81 1.000 47.104 -17.310 94.887 -99.200 -91.000 PHE 95 1.000 56.116 -14.496 89.789 -99.200 -91.000 HIS 98 0.900 60.925 -18.498 94.344 -99.200 -91.000 PHE 104 1.000 59.651 -22.821 89.060 -99.200 -91.000 PHE 109 1.000 53.792 -10.882 90.237 -99.200 -91.000 TYR 111 0.840 47.269 -8.035 88.345 -99.200 -91.000 PHE 134 1.000 46.345 -15.676 84.254 -99.200 -91.000 HIS 145 0.900 33.667 -24.123 87.065 -99.200 -91.000 HIS 146 0.900 28.330 -17.946 81.837 -99.200 -91.000 HIS 152 0.900 37.539 -22.307 74.167 -99.200 -91.000 TYR 167 0.840 39.340 -29.521 58.267 -99.200 -91.000 TYR 186 0.840 41.072 -21.801 82.776 -99.200 -91.000 TYR 207 0.840 31.616 -26.495 63.862 -99.200 -91.000 TYR 210 0.840 39.838 -28.295 64.362 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r9tE1 ASP 2 HA 0.00 -0.02 0.21 -0.75 4.63 4.07 1r9tE1 ASP 2 HB2 0.00 -0.01 0.08 -0.04 2.71 2.74 1r9tE1 ASP 2 HB3 0.01 0.03 -0.05 -0.04 2.70 2.65 1r9tE1 GLN 3 H 0.01 0.22 0.19 -0.55 8.47 8.34 1r9tE1 GLN 3 HA 0.00 0.06 0.31 -0.75 4.36 3.98 1r9tE1 GLN 3 HB2 0.01 -0.04 0.20 -0.04 2.15 2.27 1r9tE1 GLN 3 HB3 0.00 0.11 0.11 -0.04 2.02 2.21 1r9tE1 GLN 3 HG2 0.00 0.17 0.13 -0.04 2.40 2.67 1r9tE1 GLN 3 HG3 0.01 -0.26 0.11 -0.04 2.39 2.21 1r9tE1 GLN 3 HE21 0.01 0.02 0.00 -0.04 6.97 6.95 1r9tE1 GLN 3 HE22 0.01 0.05 0.01 -0.04 7.69 7.71 1r9tE1 GLU 4 H 0.01 0.23 0.15 -0.55 8.60 8.45 1r9tE1 GLU 4 HA 0.01 -0.03 0.54 -0.75 4.29 4.06 1r9tE1 GLU 4 HB2 0.01 0.05 0.10 -0.04 2.09 2.21 1r9tE1 GLU 4 HB3 0.01 0.04 0.16 -0.04 1.99 2.16 1r9tE1 GLU 4 HG2 0.00 0.05 -0.02 -0.04 2.34 2.33 1r9tE1 GLU 4 HG3 0.01 0.03 0.01 -0.04 2.34 2.34 1r9tE1 ASN 5 H 0.01 0.18 -0.11 -0.55 8.53 8.06 1r9tE1 ASN 5 HA 0.02 0.11 0.45 -0.75 4.76 4.58 1r9tE1 ASN 5 HB2 0.01 0.01 0.11 -0.04 2.88 2.97 1r9tE1 ASN 5 HB3 0.01 0.04 0.01 -0.04 2.79 2.82 1r9tE1 ASN 5 HD21 0.02 -0.03 -0.06 -0.04 7.03 6.92 1r9tE1 ASN 5 HD22 0.03 -0.12 -0.03 -0.04 7.74 7.58 1r9tE1 GLU 6 H 0.01 0.08 -0.20 -0.55 8.60 7.94 1r9tE1 GLU 6 HA 0.02 0.11 0.20 -0.75 4.29 3.87 1r9tE1 GLU 6 HB2 0.01 0.10 -0.06 -0.04 2.09 2.10 1r9tE1 GLU 6 HB3 0.02 -0.00 -0.06 -0.04 1.99 1.90 1r9tE1 GLU 6 HG2 0.00 0.05 -0.01 -0.04 2.34 2.34 1r9tE1 GLU 6 HG3 0.01 0.03 -0.04 -0.04 2.34 2.29 1r9tE1 ARG 7 H 0.02 -0.01 -0.35 -0.55 8.46 7.57 1r9tE1 ARG 7 HA 0.03 0.06 0.95 -0.75 4.34 4.63 1r9tE1 ARG 7 HB2 0.01 -0.01 0.13 -0.04 1.90 1.99 1r9tE1 ARG 7 HB3 0.01 0.05 0.05 -0.04 1.80 1.88 1r9tE1 ARG 7 HG2 0.03 -0.05 0.11 -0.04 1.67 1.72 1r9tE1 ARG 7 HG3 0.02 0.02 0.00 -0.04 1.67 1.67 1r9tE1 ARG 7 HD2 0.01 0.01 0.02 -0.04 3.22 3.21 1r9tE1 ARG 7 HD3 0.01 0.03 0.01 -0.04 3.22 3.24 1r9tE1 ASN 8 H 0.02 0.62 0.06 -0.55 8.53 8.69 1r9tE1 ASN 8 HA 0.02 -0.07 0.03 -0.75 4.76 3.98 1r9tE1 ASN 8 HB2 0.02 0.05 0.27 -0.04 2.88 3.18 1r9tE1 ASN 8 HB3 0.03 0.01 0.17 -0.04 2.79 2.96 1r9tE1 ASN 8 HD21 0.01 0.00 0.05 -0.04 7.03 7.05 1r9tE1 ASN 8 HD22 0.01 -0.02 0.06 -0.04 7.74 7.75 1r9tE1 ILE 9 H 0.04 0.01 -1.23 -0.55 8.25 6.52 1r9tE1 ILE 9 HA 0.06 0.04 0.64 -0.75 4.18 4.16 1r9tE1 ILE 9 HB 0.05 0.11 -0.22 -0.04 1.89 1.80 1r9tE1 ILE 9 HG12 0.12 0.01 -0.19 -0.04 1.49 1.38 1r9tE1 ILE 9 HG13 0.24 0.00 -0.13 -0.04 1.21 1.27 1r9tE1 ILE 9 HG23 0.03 0.09 -0.08 -0.04 0.93 0.93 1r9tE1 ILE 9 HD13 0.10 0.02 -0.19 -0.04 0.88 0.77 1r9tE1 SER 10 H 0.06 0.44 0.33 -0.55 8.46 8.75 1r9tE1 SER 10 HA 0.29 0.00 0.30 -0.75 4.49 4.33 1r9tE1 SER 10 HB2 0.07 -0.03 0.24 -0.04 3.95 4.19 1r9tE1 SER 10 HB3 0.06 0.00 -0.09 -0.04 3.93 3.87 1r9tE1 ARG 11 H 0.03 0.17 -0.12 -0.55 8.46 7.99 1r9tE1 ARG 11 HA -0.04 -0.01 0.57 -0.75 4.34 4.10 1r9tE1 ARG 11 HB2 -0.01 0.06 -0.06 -0.04 1.90 1.85 1r9tE1 ARG 11 HB3 -0.04 -0.03 -0.01 -0.04 1.80 1.68 1r9tE1 ARG 11 HG2 -0.03 0.01 -0.01 -0.04 1.67 1.59 1r9tE1 ARG 11 HG3 -0.00 -0.04 -0.00 -0.04 1.67 1.58 1r9tE1 ARG 11 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.12 1r9tE1 ARG 11 HD3 -0.01 0.00 -0.09 -0.04 3.22 3.08 1r9tE1 LEU 12 H 0.01 0.49 -0.03 -0.55 8.37 8.30 1r9tE1 LEU 12 HA 0.02 -0.09 0.53 -0.75 4.35 4.05 1r9tE1 LEU 12 HB2 0.09 0.02 0.19 -0.04 1.64 1.89 1r9tE1 LEU 12 HB3 -0.05 0.02 0.05 -0.04 1.64 1.62 1r9tE1 LEU 12 HG -0.19 0.03 -0.17 -0.04 1.64 1.27 1r9tE1 LEU 12 HD13 0.25 -0.02 0.06 -0.04 0.93 1.18 1r9tE1 LEU 12 HD23 0.34 -0.02 -0.07 -0.04 0.89 1.11 1r9tE1 TRP 13 H 0.01 0.81 -0.26 -0.55 7.97 7.99 1r9tE1 TRP 13 HA -1.07 0.00 -0.01 -0.75 4.62 2.78 1r9tE1 TRP 13 HB2 -0.74 -0.09 -0.01 -0.04 3.23 2.35 1r9tE1 TRP 13 HB3 -0.29 0.20 0.25 -0.04 3.23 3.34 1r9tE1 TRP 13 HD1 -0.30 -0.00 0.09 -0.04 7.22 6.97 1r9tE1 TRP 13 HE1 0.09 0.15 -0.11 -0.04 10.20 10.29 1r9tE1 TRP 13 HE3 -0.10 0.01 0.06 -0.04 7.59 7.51 1r9tE1 TRP 13 HZ2 0.03 0.03 -0.52 -0.04 7.44 6.93 1r9tE1 TRP 13 HZ3 -0.03 -0.05 -0.01 -0.04 7.13 7.00 1r9tE1 TRP 13 HH2 0.00 -0.07 -0.10 -0.04 7.19 6.98 1r9tE1 ARG 14 H -0.15 0.47 0.14 -0.55 8.46 8.37 1r9tE1 ARG 14 HA -0.56 -0.07 0.54 -0.75 4.34 3.49 1r9tE1 ARG 14 HB2 -0.17 -0.08 0.26 -0.04 1.90 1.86 1r9tE1 ARG 14 HB3 -0.27 0.18 0.15 -0.04 1.80 1.82 1r9tE1 ARG 14 HG2 -0.60 -0.08 0.09 -0.04 1.67 1.04 1r9tE1 ARG 14 HG3 -0.11 0.24 -0.06 -0.04 1.67 1.70 1r9tE1 ARG 14 HD2 -0.33 -0.01 0.01 -0.04 3.22 2.85 1r9tE1 ARG 14 HD3 -0.14 -0.08 -0.03 -0.04 3.22 2.94 1r9tE1 ALA 15 H -0.12 0.20 -0.02 -0.55 8.40 7.91 1r9tE1 ALA 15 HA -0.11 0.01 0.08 -0.75 4.34 3.57 1r9tE1 ALA 15 HB3 -0.01 -0.06 -0.12 -0.04 1.41 1.18 1r9tE1 PHE 16 H 0.16 0.47 -0.59 -0.55 8.34 7.82 1r9tE1 PHE 16 HA 0.18 -0.05 0.63 -0.75 4.62 4.63 1r9tE1 PHE 16 HB2 -0.05 0.14 0.15 -0.04 3.15 3.35 1r9tE1 PHE 16 HB3 -0.07 0.36 0.28 -0.04 3.06 3.60 1r9tE1 PHE 16 HD2 0.31 -0.00 0.06 -0.04 7.28 7.61 1r9tE1 PHE 16 HE2 -0.33 -0.02 0.02 -0.04 7.38 7.01 1r9tE1 PHE 16 HZ -0.54 0.00 0.02 -0.04 7.32 6.76 1r9tE1 ARG 17 H -0.18 0.45 0.09 -0.55 8.46 8.26 1r9tE1 ARG 17 HA -0.29 0.03 0.42 -0.75 4.34 3.75 1r9tE1 ARG 17 HB2 -0.32 0.06 0.16 -0.04 1.90 1.76 1r9tE1 ARG 17 HB3 -0.32 0.22 0.28 -0.04 1.80 1.95 1r9tE1 ARG 17 HG2 -0.27 -0.02 -0.02 -0.04 1.67 1.32 1r9tE1 ARG 17 HG3 -0.18 -0.10 -0.16 -0.04 1.67 1.19 1r9tE1 ARG 17 HD2 -0.13 -0.02 -0.03 -0.04 3.22 3.01 1r9tE1 ARG 17 HD3 -0.26 0.04 -0.05 -0.04 3.22 2.91 1r9tE1 THR 18 H -0.21 0.63 -0.19 -0.55 8.28 7.97 1r9tE1 THR 18 HA -0.15 -0.15 0.17 -0.75 4.39 3.51 1r9tE1 THR 18 HB -0.14 0.31 0.05 -0.04 4.32 4.51 1r9tE1 THR 18 HG23 -0.06 -0.03 -0.20 -0.04 1.22 0.90 1r9tE1 VAL 19 H -0.11 0.66 -0.19 -0.55 8.24 8.05 1r9tE1 VAL 19 HA -0.09 -0.08 0.29 -0.75 4.13 3.50 1r9tE1 VAL 19 HB 0.07 -0.02 -0.08 -0.04 2.12 2.05 1r9tE1 VAL 19 HG13 0.02 -0.05 -0.04 -0.04 0.97 0.86 1r9tE1 VAL 19 HG23 -0.05 0.07 0.19 -0.04 0.95 1.11 1r9tE1 LYS 20 H -0.24 0.67 -0.03 -0.55 8.42 8.26 1r9tE1 LYS 20 HA -0.00 0.04 0.77 -0.75 4.32 4.37 1r9tE1 LYS 20 HB2 -0.22 0.08 0.24 -0.04 1.87 1.93 1r9tE1 LYS 20 HB3 -0.11 -0.10 0.00 -0.04 1.79 1.55 1r9tE1 LYS 20 HG2 -0.88 0.01 -0.07 -0.04 1.46 0.48 1r9tE1 LYS 20 HG3 -0.53 0.11 0.02 -0.04 1.46 1.01 1r9tE1 LYS 20 HD2 -0.20 0.09 0.03 -0.04 1.69 1.57 1r9tE1 LYS 20 HD3 -0.07 -0.07 -0.01 -0.04 1.68 1.49 1r9tE1 LYS 20 HE2 -0.76 -0.02 -0.02 -0.04 2.99 2.14 1r9tE1 LYS 20 HE3 -1.07 -0.00 -0.03 -0.04 2.99 1.85 1r9tE1 GLU 21 H -0.11 0.75 0.07 -0.55 8.60 8.75 1r9tE1 GLU 21 HA -0.04 -0.05 0.11 -0.75 4.29 3.56 1r9tE1 GLU 21 HB2 0.06 0.00 -0.04 -0.04 2.09 2.06 1r9tE1 GLU 21 HB3 0.04 -0.05 0.03 -0.04 1.99 1.96 1r9tE1 GLU 21 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.24 1r9tE1 GLU 21 HG3 -0.07 0.11 0.01 -0.04 2.34 2.34 1r9tE1 MET 22 H -0.15 0.75 0.10 -0.55 8.47 8.62 1r9tE1 MET 22 HA -0.89 -0.08 0.48 -0.75 4.52 3.27 1r9tE1 MET 22 HB2 -0.36 0.01 0.06 -0.04 2.15 1.82 1r9tE1 MET 22 HB3 -0.23 0.22 -0.07 -0.04 2.03 1.91 1r9tE1 MET 22 HG2 -0.39 0.00 -0.24 -0.04 2.63 1.96 1r9tE1 MET 22 HG3 -1.62 0.01 0.16 -0.04 2.56 1.06 1r9tE1 MET 22 HE3 -0.03 0.01 -0.12 -0.04 2.10 1.91 1r9tE1 VAL 23 H -0.09 1.38 -0.47 -0.55 8.24 8.50 1r9tE1 VAL 23 HA -0.10 0.06 0.16 -0.75 4.13 3.49 1r9tE1 VAL 23 HB 0.07 0.10 0.20 -0.04 2.12 2.46 1r9tE1 VAL 23 HG13 0.27 -0.04 -0.47 -0.04 0.97 0.69 1r9tE1 VAL 23 HG23 0.05 0.01 -0.06 -0.04 0.95 0.90 1r9tE1 LYS 24 H -0.02 0.41 0.06 -0.55 8.42 8.31 1r9tE1 LYS 24 HA -0.02 0.11 0.34 -0.75 4.32 4.00 1r9tE1 LYS 24 HB2 -0.08 -0.04 0.13 -0.04 1.87 1.83 1r9tE1 LYS 24 HB3 -0.03 0.04 0.08 -0.04 1.79 1.83 1r9tE1 LYS 24 HG2 -0.03 0.15 -0.15 -0.04 1.46 1.39 1r9tE1 LYS 24 HG3 -0.06 -0.10 -0.16 -0.04 1.46 1.10 1r9tE1 LYS 24 HD2 -0.03 0.01 -0.06 -0.04 1.69 1.57 1r9tE1 LYS 24 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.53 1r9tE1 LYS 24 HE2 -0.08 -0.09 -0.04 -0.04 2.99 2.73 1r9tE1 LYS 24 HE3 -0.05 0.30 -0.01 -0.04 2.99 3.18 1r9tE1 ASP 25 H -0.06 0.76 -0.41 -0.55 8.40 8.14 1r9tE1 ASP 25 HA -0.01 -0.07 0.27 -0.75 4.63 4.06 1r9tE1 ASP 25 HB2 0.14 0.16 0.11 -0.04 2.71 3.08 1r9tE1 ASP 25 HB3 0.14 -0.08 0.07 -0.04 2.70 2.79 1r9tE1 ARG 26 H -0.16 0.50 -0.22 -0.55 8.46 8.03 1r9tE1 ARG 26 HA -0.09 -0.08 0.03 -0.75 4.34 3.44 1r9tE1 ARG 26 HB2 -0.49 0.02 -0.76 -0.04 1.90 0.62 1r9tE1 ARG 26 HB3 -0.23 0.07 -0.06 -0.04 1.80 1.53 1r9tE1 ARG 26 HG2 -0.19 0.26 0.04 -0.04 1.67 1.74 1r9tE1 ARG 26 HG3 -0.22 -0.10 -0.12 -0.04 1.67 1.19 1r9tE1 ARG 26 HD2 -0.11 -0.10 -0.15 -0.04 3.22 2.82 1r9tE1 ARG 26 HD3 -0.06 0.23 -0.39 -0.04 3.22 2.95 1r9tE1 GLY 27 H -0.25 0.35 -0.42 -0.55 8.43 7.57 1r9tE1 GLY 27 HA2 -0.10 0.21 0.24 -0.51 4.01 3.85 1r9tE1 GLY 27 HA3 -0.14 -0.10 0.10 -0.51 4.01 3.37 1r9tE1 TYR 28 H -0.01 0.29 0.28 -0.55 8.29 8.31 1r9tE1 TYR 28 HA 0.05 -0.10 0.60 -0.75 4.56 4.35 1r9tE1 TYR 28 HB2 -0.03 0.01 -0.54 -0.04 3.06 2.46 1r9tE1 TYR 28 HB3 0.02 -0.11 -0.18 -0.04 2.98 2.67 1r9tE1 TYR 28 HD2 -0.03 -0.12 -0.09 -0.04 7.15 6.88 1r9tE1 TYR 28 HE2 -0.05 -0.08 -0.06 -0.04 6.85 6.62 1r9tE1 PHE 29 H 0.24 0.54 0.24 -0.55 8.34 8.80 1r9tE1 PHE 29 HA 0.08 0.11 0.10 -0.75 4.62 4.16 1r9tE1 PHE 29 HB2 0.06 0.10 -0.04 -0.04 3.15 3.24 1r9tE1 PHE 29 HB3 0.05 -0.01 0.09 -0.04 3.06 3.15 1r9tE1 PHE 29 HD2 0.05 -0.06 -0.06 -0.04 7.28 7.17 1r9tE1 PHE 29 HE2 0.04 -0.05 0.01 -0.04 7.38 7.35 1r9tE1 PHE 29 HZ 0.03 0.01 0.01 -0.04 7.32 7.33 1r9tE1 ILE 30 H -0.42 0.14 0.19 -0.55 8.25 7.61 1r9tE1 ILE 30 HA 0.17 0.00 0.53 -0.75 4.18 4.13 1r9tE1 ILE 30 HB 0.01 -0.01 0.07 -0.04 1.89 1.91 1r9tE1 ILE 30 HG12 0.19 0.01 0.24 -0.04 1.49 1.89 1r9tE1 ILE 30 HG13 0.13 -0.08 -1.92 -0.04 1.21 -0.69 1r9tE1 ILE 30 HG23 0.05 0.02 -0.15 -0.04 0.93 0.81 1r9tE1 ILE 30 HD13 0.16 -0.02 -0.12 -0.04 0.88 0.87 1r9tE1 THR 31 H 0.16 0.13 0.11 -0.55 8.28 8.12 1r9tE1 THR 31 HA 0.04 -0.02 0.45 -0.75 4.39 4.11 1r9tE1 THR 31 HB 0.10 -0.03 0.08 -0.04 4.32 4.43 1r9tE1 THR 31 HG23 0.16 0.05 0.04 -0.04 1.22 1.43 1r9tE1 GLN 32 H 0.02 0.08 0.19 -0.55 8.47 8.22 1r9tE1 GLN 32 HA 0.02 0.22 0.93 -0.75 4.36 4.78 1r9tE1 GLN 32 HB2 -0.01 0.11 0.04 -0.04 2.15 2.25 1r9tE1 GLN 32 HB3 0.01 -0.01 0.11 -0.04 2.02 2.08 1r9tE1 GLN 32 HG2 0.02 0.01 -0.07 -0.04 2.40 2.32 1r9tE1 GLN 32 HG3 0.02 -0.10 0.15 -0.04 2.39 2.42 1r9tE1 GLN 32 HE21 -0.00 0.03 0.01 -0.04 6.97 6.97 1r9tE1 GLN 32 HE22 0.01 -0.02 0.00 -0.04 7.69 7.64 1r9tE1 GLU 33 H 0.05 0.04 0.01 -0.55 8.60 8.15 1r9tE1 GLU 33 HA 0.06 0.13 0.72 -0.75 4.29 4.44 1r9tE1 GLU 33 HB2 0.07 -0.08 -0.06 -0.04 2.09 1.98 1r9tE1 GLU 33 HB3 0.07 0.09 -0.10 -0.04 1.99 2.00 1r9tE1 GLU 33 HG2 0.05 -0.01 0.08 -0.04 2.34 2.43 1r9tE1 GLU 33 HG3 0.06 -0.03 0.04 -0.04 2.34 2.38 1r9tE1 GLU 34 H 0.07 0.04 -0.39 -0.55 8.60 7.77 1r9tE1 GLU 34 HA 0.10 0.04 0.24 -0.75 4.29 3.91 1r9tE1 GLU 34 HB2 0.09 -0.19 0.00 -0.04 2.09 1.95 1r9tE1 GLU 34 HB3 0.05 0.38 -0.02 -0.04 1.99 2.36 1r9tE1 GLU 34 HG2 0.04 0.03 -0.03 -0.04 2.34 2.34 1r9tE1 GLU 34 HG3 0.08 0.02 0.07 -0.04 2.34 2.46 1r9tE1 VAL 35 H 0.05 0.24 -0.90 -0.55 8.24 7.07 1r9tE1 VAL 35 HA -0.06 0.10 0.62 -0.75 4.13 4.03 1r9tE1 VAL 35 HB -0.00 0.11 0.03 -0.04 2.12 2.21 1r9tE1 VAL 35 HG13 -0.01 -0.04 0.10 -0.04 0.97 0.97 1r9tE1 VAL 35 HG23 -0.07 0.01 -0.09 -0.04 0.95 0.76 1r9tE1 GLU 36 H 0.04 0.11 0.13 -0.55 8.60 8.32 1r9tE1 GLU 36 HA 0.08 0.00 -0.10 -0.75 4.29 3.52 1r9tE1 GLU 36 HB2 0.07 0.05 0.15 -0.04 2.09 2.31 1r9tE1 GLU 36 HB3 0.06 -0.05 0.18 -0.04 1.99 2.14 1r9tE1 GLU 36 HG2 0.03 -0.06 0.14 -0.04 2.34 2.41 1r9tE1 GLU 36 HG3 0.04 0.22 0.18 -0.04 2.34 2.73 1r9tE1 LEU 37 H 0.17 1.73 0.67 -0.55 8.37 10.40 1r9tE1 LEU 37 HA 0.15 -0.11 0.16 -0.75 4.35 3.80 1r9tE1 LEU 37 HB2 0.18 -0.14 -0.02 -0.04 1.64 1.61 1r9tE1 LEU 37 HB3 0.24 0.34 0.03 -0.04 1.64 2.22 1r9tE1 LEU 37 HG 0.30 0.12 0.26 -0.04 1.64 2.28 1r9tE1 LEU 37 HD13 0.18 -0.02 -0.03 -0.04 0.93 1.01 1r9tE1 LEU 37 HD23 0.55 -0.02 0.09 -0.04 0.89 1.47 1r9tE1 PRO 38 HA 0.26 0.03 -0.00 -0.51 4.44 4.22 1r9tE1 PRO 38 HB2 0.02 -0.16 0.03 -0.04 2.28 2.13 1r9tE1 PRO 38 HB3 0.07 -0.05 0.18 -0.04 2.02 2.18 1r9tE1 PRO 38 HG2 0.06 -0.02 0.03 -0.04 2.03 2.06 1r9tE1 PRO 38 HG3 0.07 0.01 0.11 -0.04 2.03 2.18 1r9tE1 PRO 38 HD2 0.11 -0.01 0.16 -0.04 3.68 3.90 1r9tE1 PRO 38 HD3 0.13 0.55 0.47 -0.04 3.65 4.76 1r9tE1 LEU 39 H -0.06 0.08 0.08 -0.55 8.37 7.92 1r9tE1 LEU 39 HA -1.44 0.32 0.81 -0.75 4.35 3.28 1r9tE1 LEU 39 HB2 -0.69 0.06 0.10 -0.04 1.64 1.06 1r9tE1 LEU 39 HB3 -0.27 -0.09 0.18 -0.04 1.64 1.41 1r9tE1 LEU 39 HG -0.57 -0.06 -0.31 -0.04 1.64 0.66 1r9tE1 LEU 39 HD13 -1.54 0.04 -0.01 -0.04 0.93 -0.62 1r9tE1 LEU 39 HD23 -0.24 -0.00 -0.03 -0.04 0.89 0.57 1r9tE1 GLU 40 H -0.14 0.10 0.08 -0.55 8.60 8.09 1r9tE1 GLU 40 HA -0.11 0.06 0.19 -0.75 4.29 3.68 1r9tE1 GLU 40 HB2 -0.05 -0.03 0.17 -0.04 2.09 2.14 1r9tE1 GLU 40 HB3 -0.04 0.07 0.11 -0.04 1.99 2.09 1r9tE1 GLU 40 HG2 -0.06 -0.01 0.07 -0.04 2.34 2.31 1r9tE1 GLU 40 HG3 -0.03 0.02 0.07 -0.04 2.34 2.35 1r9tE1 ASP 41 H -0.06 -0.05 -0.57 -0.55 8.40 7.18 1r9tE1 ASP 41 HA -0.04 -0.08 0.16 -0.75 4.63 3.91 1r9tE1 ASP 41 HB2 0.03 0.20 -0.15 -0.04 2.71 2.75 1r9tE1 ASP 41 HB3 0.01 -0.01 0.09 -0.04 2.70 2.75 1r9tE1 PHE 42 H -0.11 0.81 -0.21 -0.55 8.34 8.28 1r9tE1 PHE 42 HA -0.05 0.21 0.53 -0.75 4.62 4.56 1r9tE1 PHE 42 HB2 -0.76 0.14 0.16 -0.04 3.15 2.65 1r9tE1 PHE 42 HB3 -0.55 -0.11 0.07 -0.04 3.06 2.44 1r9tE1 PHE 42 HD2 -0.12 0.02 -0.09 -0.04 7.28 7.05 1r9tE1 PHE 42 HE2 -0.88 -0.02 -0.11 -0.04 7.38 6.33 1r9tE1 PHE 42 HZ -0.41 -0.02 -0.13 -0.04 7.32 6.71 1r9tE1 LYS 43 H -0.10 0.24 -0.31 -0.55 8.42 7.70 1r9tE1 LYS 43 HA -0.15 -0.01 0.03 -0.75 4.32 3.43 1r9tE1 LYS 43 HB2 -0.05 -0.10 -0.04 -0.04 1.87 1.64 1r9tE1 LYS 43 HB3 -0.08 0.86 0.37 -0.04 1.79 2.90 1r9tE1 LYS 43 HG2 -0.05 0.08 -0.33 -0.04 1.46 1.12 1r9tE1 LYS 43 HG3 -0.02 -0.04 -0.17 -0.04 1.46 1.18 1r9tE1 LYS 43 HD2 -0.07 0.01 0.05 -0.04 1.69 1.64 1r9tE1 LYS 43 HD3 -0.04 0.01 -0.06 -0.04 1.68 1.55 1r9tE1 LYS 43 HE2 -0.04 0.01 -0.05 -0.04 2.99 2.87 1r9tE1 LYS 43 HE3 -0.05 0.01 -0.10 -0.04 2.99 2.81 1r9tE1 ALA 44 H -0.08 0.29 0.06 -0.55 8.40 8.13 1r9tE1 ALA 44 HA -0.07 0.09 0.33 -0.75 4.34 3.94 1r9tE1 ALA 44 HB3 -0.05 -0.03 -0.00 -0.04 1.41 1.28 1r9tE1 LYS 45 H -0.09 0.13 -0.37 -0.55 8.42 7.55 1r9tE1 LYS 45 HA -0.17 -0.04 0.09 -0.75 4.32 3.44 1r9tE1 LYS 45 HB2 -0.01 0.09 0.08 -0.04 1.87 1.98 1r9tE1 LYS 45 HB3 0.09 0.10 0.07 -0.04 1.79 2.01 1r9tE1 LYS 45 HG2 -0.17 0.04 0.02 -0.04 1.46 1.31 1r9tE1 LYS 45 HG3 -0.17 -0.05 -0.00 -0.04 1.46 1.20 1r9tE1 LYS 45 HD2 0.05 -0.02 0.00 -0.04 1.69 1.68 1r9tE1 LYS 45 HD3 0.10 0.02 0.01 -0.04 1.68 1.77 1r9tE1 LYS 45 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.89 1r9tE1 LYS 45 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 1r9tE1 TYR 46 H -0.42 0.77 0.26 -0.55 8.29 8.36 1r9tE1 TYR 46 HA -0.32 0.07 -0.02 -0.75 4.56 3.53 1r9tE1 TYR 46 HB2 -1.45 0.21 0.11 -0.04 3.06 1.89 1r9tE1 TYR 46 HB3 -0.61 -0.14 -0.08 -0.04 2.98 2.11 1r9tE1 TYR 46 HD2 -0.48 0.01 -0.02 -0.04 7.15 6.62 1r9tE1 TYR 46 HE2 -0.19 -0.11 0.28 -0.04 6.85 6.79 1r9tE1 CYS 47 H -0.28 0.25 0.04 -0.55 8.50 7.96 1r9tE1 CYS 47 HA -0.09 0.38 1.08 -0.75 4.58 5.20 1r9tE1 CYS 47 HB2 -0.12 1.04 0.22 -0.04 2.97 4.06 1r9tE1 CYS 47 HB3 -0.06 -0.15 -0.13 -0.04 2.97 2.59 1r9tE1 ASP 48 H -0.06 0.10 0.25 -0.55 8.40 8.15 1r9tE1 ASP 48 HA -0.06 0.17 0.35 -0.75 4.63 4.34 1r9tE1 ASP 48 HB2 -0.03 -0.03 0.14 -0.04 2.71 2.75 1r9tE1 ASP 48 HB3 -0.04 0.10 0.10 -0.04 2.70 2.82 1r9tE1 SER 49 H -0.03 0.10 0.11 -0.55 8.46 8.09 1r9tE1 SER 49 HA -0.03 0.12 0.44 -0.75 4.49 4.27 1r9tE1 SER 49 HB2 -0.02 0.05 0.12 -0.04 3.95 4.05 1r9tE1 SER 49 HB3 -0.02 -0.03 0.15 -0.04 3.93 3.98 1r9tE1 MET 50 H -0.02 -0.07 -0.28 -0.55 8.47 7.56 1r9tE1 MET 50 HA -0.01 0.08 0.25 -0.75 4.52 4.09 1r9tE1 MET 50 HB2 -0.01 -0.05 0.05 -0.04 2.15 2.10 1r9tE1 MET 50 HB3 -0.00 -0.08 -0.00 -0.04 2.03 1.90 1r9tE1 MET 50 HG2 -0.00 -0.02 -0.03 -0.04 2.63 2.54 1r9tE1 MET 50 HG3 -0.00 0.00 -0.09 -0.04 2.56 2.43 1r9tE1 MET 50 HE3 -0.00 0.01 0.02 -0.04 2.10 2.08 1r9tE1 GLY 51 H -0.01 -0.14 0.05 -0.55 8.43 7.78 1r9tE1 GLY 51 HA2 -0.02 0.13 0.12 -0.51 4.01 3.73 1r9tE1 GLY 51 HA3 -0.01 0.11 0.69 -0.51 4.01 4.29 1r9tE1 ARG 52 H -0.01 0.13 0.14 -0.55 8.46 8.17 1r9tE1 ARG 52 HA 0.03 0.18 0.56 -0.75 4.34 4.37 1r9tE1 ARG 52 HB2 0.01 -0.02 -0.02 -0.04 1.90 1.82 1r9tE1 ARG 52 HB3 0.02 0.08 0.03 -0.04 1.80 1.89 1r9tE1 ARG 52 HG2 0.01 0.14 -0.37 -0.04 1.67 1.41 1r9tE1 ARG 52 HG3 0.00 -0.19 -0.26 -0.04 1.67 1.17 1r9tE1 ARG 52 HD2 0.00 -0.03 -0.08 -0.04 3.22 3.08 1r9tE1 ARG 52 HD3 0.01 0.03 -0.06 -0.04 3.22 3.16 1r9tE1 PRO 53 HA 0.08 0.15 0.36 -0.51 4.44 4.52 1r9tE1 PRO 53 HB2 0.04 -0.10 0.34 -0.04 2.28 2.52 1r9tE1 PRO 53 HB3 0.07 0.09 0.21 -0.04 2.02 2.35 1r9tE1 PRO 53 HG2 0.03 -0.02 0.02 -0.04 2.03 2.02 1r9tE1 PRO 53 HG3 0.04 0.08 0.08 -0.04 2.03 2.20 1r9tE1 PRO 53 HD2 0.04 0.09 0.20 -0.04 3.68 3.97 1r9tE1 PRO 53 HD3 0.08 0.20 0.11 -0.04 3.65 4.00 1r9tE1 GLN 54 H -0.06 0.63 0.71 -0.55 8.47 9.20 1r9tE1 GLN 54 HA 0.01 0.99 1.53 -0.75 4.36 6.14 1r9tE1 GLN 54 HB2 -0.03 -0.08 0.05 -0.04 2.15 2.04 1r9tE1 GLN 54 HB3 -0.02 -0.05 0.13 -0.04 2.02 2.04 1r9tE1 GLN 54 HG2 0.01 -0.06 -0.03 -0.04 2.40 2.28 1r9tE1 GLN 54 HG3 0.01 0.00 -0.13 -0.04 2.39 2.23 1r9tE1 GLN 54 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1r9tE1 GLN 54 HE22 0.00 -0.02 -0.05 -0.04 7.69 7.58 1r9tE1 ARG 55 H 0.03 0.57 0.28 -0.55 8.46 8.79 1r9tE1 ARG 55 HA -0.02 0.08 -0.24 -0.75 4.34 3.40 1r9tE1 ARG 55 HB2 0.07 -0.07 0.10 -0.04 1.90 1.96 1r9tE1 ARG 55 HB3 0.10 0.06 -0.12 -0.04 1.80 1.80 1r9tE1 ARG 55 HG2 0.19 0.00 -0.05 -0.04 1.67 1.76 1r9tE1 ARG 55 HG3 0.11 0.01 0.03 -0.04 1.67 1.77 1r9tE1 ARG 55 HD2 0.10 -0.03 -0.07 -0.04 3.22 3.17 1r9tE1 ARG 55 HD3 0.17 0.02 -0.25 -0.04 3.22 3.12 1r9tE1 LYS 56 H 0.03 0.07 -0.05 -0.55 8.42 7.92 1r9tE1 LYS 56 HA 0.03 0.15 0.12 -0.75 4.32 3.87 1r9tE1 LYS 56 HB2 0.06 -0.05 0.08 -0.04 1.87 1.92 1r9tE1 LYS 56 HB3 0.07 0.04 0.02 -0.04 1.79 1.89 1r9tE1 LYS 56 HG2 0.10 0.03 -0.03 -0.04 1.46 1.52 1r9tE1 LYS 56 HG3 0.09 -0.05 0.03 -0.04 1.46 1.48 1r9tE1 LYS 56 HD2 0.08 -0.06 0.01 -0.04 1.69 1.67 1r9tE1 LYS 56 HD3 0.08 0.03 -0.01 -0.04 1.68 1.75 1r9tE1 LYS 56 HE2 0.10 0.02 -0.02 -0.04 2.99 3.05 1r9tE1 LYS 56 HE3 0.13 0.05 -0.04 -0.04 2.99 3.10 1r9tE1 MET 57 H 0.00 0.16 -0.37 -0.55 8.47 7.71 1r9tE1 MET 57 HA -0.02 0.01 0.30 -0.75 4.52 4.05 1r9tE1 MET 57 HB2 -0.04 -0.19 0.12 -0.04 2.15 2.00 1r9tE1 MET 57 HB3 -0.02 0.31 0.04 -0.04 2.03 2.32 1r9tE1 MET 57 HG2 -0.33 0.01 0.14 -0.04 2.63 2.41 1r9tE1 MET 57 HG3 -0.14 -0.08 0.05 -0.04 2.56 2.35 1r9tE1 MET 57 HE3 -0.08 -0.04 -0.01 -0.04 2.10 1.93 1r9tE1 MET 58 H -0.01 0.06 -0.66 -0.55 8.47 7.32 1r9tE1 MET 58 HA 0.53 0.18 0.66 -0.75 4.52 5.14 1r9tE1 MET 58 HB2 -0.26 0.76 0.18 -0.04 2.15 2.79 1r9tE1 MET 58 HB3 -0.53 -0.19 0.19 -0.04 2.03 1.46 1r9tE1 MET 58 HG2 -2.08 -0.08 0.01 -0.04 2.63 0.43 1r9tE1 MET 58 HG3 -1.06 0.05 0.01 -0.04 2.56 1.52 1r9tE1 MET 58 HE3 -0.64 0.02 -0.14 -0.04 2.10 1.29 1r9tE1 SER 59 H -0.11 0.12 0.07 -0.55 8.46 7.99 1r9tE1 SER 59 HA -0.11 0.07 0.28 -0.75 4.49 3.98 1r9tE1 SER 59 HB2 -0.10 0.16 0.16 -0.04 3.95 4.14 1r9tE1 SER 59 HB3 -0.42 -0.00 -0.04 -0.04 3.93 3.43 1r9tE1 PHE 60 H 0.32 0.21 0.20 -0.55 8.34 8.52 1r9tE1 PHE 60 HA 0.19 0.02 0.68 -0.75 4.62 4.75 1r9tE1 PHE 60 HB2 0.13 -0.05 0.20 -0.04 3.15 3.39 1r9tE1 PHE 60 HB3 0.12 0.55 0.29 -0.04 3.06 3.98 1r9tE1 PHE 60 HD2 0.03 -0.10 -0.01 -0.04 7.28 7.16 1r9tE1 PHE 60 HE2 0.05 -0.05 -0.07 -0.04 7.38 7.27 1r9tE1 PHE 60 HZ -0.02 0.02 -0.13 -0.04 7.32 7.15 1r9tE1 GLN 61 H 0.11 0.12 0.26 -0.55 8.47 8.41 1r9tE1 GLN 61 HA -0.40 0.17 1.39 -0.75 4.36 4.77 1r9tE1 GLN 61 HB2 0.24 0.26 0.27 -0.04 2.15 2.87 1r9tE1 GLN 61 HB3 0.48 -0.11 0.10 -0.04 2.02 2.44 1r9tE1 GLN 61 HG2 -0.02 -0.19 -0.28 -0.04 2.40 1.87 1r9tE1 GLN 61 HG3 0.02 0.17 0.05 -0.04 2.39 2.59 1r9tE1 GLN 61 HE21 0.16 -0.04 -0.00 -0.04 6.97 7.04 1r9tE1 GLN 61 HE22 0.48 0.08 -0.02 -0.04 7.69 8.19 1r9tE1 ALA 62 H -0.39 0.34 0.26 -0.55 8.40 8.06 1r9tE1 ALA 62 HA -0.16 0.02 -0.93 -0.75 4.34 2.51 1r9tE1 ALA 62 HB3 -0.12 -0.01 0.36 -0.04 1.41 1.60 1r9tE1 ASN 63 H -0.12 0.12 0.12 -0.55 8.53 8.10 1r9tE1 ASN 63 HA -0.28 0.29 0.38 -0.75 4.76 4.39 1r9tE1 ASN 63 HB2 0.01 -0.04 0.09 -0.04 2.88 2.90 1r9tE1 ASN 63 HB3 0.01 0.09 0.07 -0.04 2.79 2.91 1r9tE1 ASN 63 HD21 0.03 0.06 -0.13 -0.04 7.03 6.95 1r9tE1 ASN 63 HD22 0.01 -0.02 -0.07 -0.04 7.74 7.62 1r9tE1 PRO 64 HA 0.34 0.11 0.52 -0.51 4.44 4.89 1r9tE1 PRO 64 HB2 0.11 -0.08 0.10 -0.04 2.28 2.36 1r9tE1 PRO 64 HB3 0.15 0.17 0.01 -0.04 2.02 2.32 1r9tE1 PRO 64 HG2 0.09 0.10 0.22 -0.04 2.03 2.40 1r9tE1 PRO 64 HG3 0.20 0.15 0.07 -0.04 2.03 2.41 1r9tE1 PRO 64 HD2 0.01 0.04 0.15 -0.04 3.68 3.83 1r9tE1 PRO 64 HD3 -0.09 0.36 0.14 -0.04 3.65 4.01 1r9tE1 THR 65 H 0.24 0.15 0.18 -0.55 8.28 8.29 1r9tE1 THR 65 HA 0.47 0.13 0.57 -0.75 4.39 4.81 1r9tE1 THR 65 HB 0.31 0.07 0.12 -0.04 4.32 4.78 1r9tE1 THR 65 HG23 0.08 0.08 0.00 -0.04 1.22 1.35 1r9tE1 GLU 66 H 0.16 0.23 0.10 -0.55 8.60 8.54 1r9tE1 GLU 66 HA 0.08 0.19 0.34 -0.75 4.29 4.15 1r9tE1 GLU 66 HB2 0.03 -0.01 0.08 -0.04 2.09 2.14 1r9tE1 GLU 66 HB3 0.04 0.01 0.10 -0.04 1.99 2.10 1r9tE1 GLU 66 HG2 0.03 0.02 0.00 -0.04 2.34 2.36 1r9tE1 GLU 66 HG3 0.04 0.09 -0.06 -0.04 2.34 2.37 1r9tE1 GLU 67 H 0.14 -0.11 -0.96 -0.55 8.60 7.12 1r9tE1 GLU 67 HA 0.08 0.15 0.42 -0.75 4.29 4.19 1r9tE1 GLU 67 HB2 0.14 -0.03 0.02 -0.04 2.09 2.18 1r9tE1 GLU 67 HB3 0.12 -0.02 0.04 -0.04 1.99 2.08 1r9tE1 GLU 67 HG2 0.06 0.05 -0.06 -0.04 2.34 2.35 1r9tE1 GLU 67 HG3 0.07 0.02 0.02 -0.04 2.34 2.40 1r9tE1 SER 68 H 0.13 0.17 -0.16 -0.55 8.46 8.06 1r9tE1 SER 68 HA 0.15 -0.02 0.18 -0.75 4.49 4.05 1r9tE1 SER 68 HB2 0.14 0.07 -0.01 -0.04 3.95 4.11 1r9tE1 SER 68 HB3 0.15 0.10 0.18 -0.04 3.93 4.32 1r9tE1 ILE 69 H 0.10 -0.11 -1.03 -0.55 8.25 6.67 1r9tE1 ILE 69 HA 0.11 0.40 0.84 -0.75 4.18 4.78 1r9tE1 ILE 69 HB 0.09 -0.13 0.01 -0.04 1.89 1.82 1r9tE1 ILE 69 HG12 0.13 -0.02 -0.37 -0.04 1.49 1.19 1r9tE1 ILE 69 HG13 0.10 -0.06 -0.13 -0.04 1.21 1.07 1r9tE1 ILE 69 HG23 0.06 -0.00 -0.10 -0.04 0.93 0.84 1r9tE1 ILE 69 HD13 0.09 0.07 0.13 -0.04 0.88 1.13 1r9tE1 SER 70 H 0.07 0.25 -0.34 -0.55 8.46 7.89 1r9tE1 SER 70 HA 0.03 0.12 0.54 -0.75 4.49 4.43 1r9tE1 SER 70 HB2 0.04 0.05 0.10 -0.04 3.95 4.10 1r9tE1 SER 70 HB3 0.02 -0.00 0.07 -0.04 3.93 3.98 1r9tE1 LYS 71 H 0.05 0.08 -0.21 -0.55 8.42 7.79 1r9tE1 LYS 71 HA -0.13 0.10 0.40 -0.75 4.32 3.93 1r9tE1 LYS 71 HB2 -0.06 0.02 0.02 -0.04 1.87 1.80 1r9tE1 LYS 71 HB3 -0.44 -0.08 -0.04 -0.04 1.79 1.19 1r9tE1 LYS 71 HG2 -0.06 0.01 -0.07 -0.04 1.46 1.30 1r9tE1 LYS 71 HG3 -0.01 0.02 -0.03 -0.04 1.46 1.40 1r9tE1 LYS 71 HD2 -0.11 -0.04 0.00 -0.04 1.69 1.50 1r9tE1 LYS 71 HD3 -0.07 -0.02 -0.01 -0.04 1.68 1.53 1r9tE1 LYS 71 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 1r9tE1 LYS 71 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1r9tE1 PHE 72 H 0.23 0.13 -0.31 -0.55 8.34 7.84 1r9tE1 PHE 72 HA 0.02 0.28 1.18 -0.75 4.62 5.35 1r9tE1 PHE 72 HB2 0.03 0.10 0.19 -0.04 3.15 3.43 1r9tE1 PHE 72 HB3 0.03 -0.08 0.12 -0.04 3.06 3.08 1r9tE1 PHE 72 HD2 0.02 0.02 0.00 -0.04 7.28 7.28 1r9tE1 PHE 72 HE2 0.01 0.01 -0.17 -0.04 7.38 7.19 1r9tE1 PHE 72 HZ 0.00 -0.01 -0.33 -0.04 7.32 6.94 1r9tE1 PRO 73 HA 0.08 0.16 0.30 -0.51 4.44 4.47 1r9tE1 PRO 73 HB2 0.06 -0.19 0.18 -0.04 2.28 2.28 1r9tE1 PRO 73 HB3 0.05 0.01 0.04 -0.04 2.02 2.08 1r9tE1 PRO 73 HG2 0.01 0.00 -0.06 -0.04 2.03 1.95 1r9tE1 PRO 73 HG3 0.04 0.06 0.06 -0.04 2.03 2.15 1r9tE1 PRO 73 HD2 0.02 -0.04 -1.34 -0.04 3.68 2.28 1r9tE1 PRO 73 HD3 0.07 0.74 -0.46 -0.04 3.65 3.96 1r9tE1 ASP 74 H 0.11 0.06 0.03 -0.55 8.40 8.05 1r9tE1 ASP 74 HA 0.08 0.18 -0.83 -0.75 4.63 3.31 1r9tE1 ASP 74 HB2 0.09 -0.07 0.16 -0.04 2.71 2.84 1r9tE1 ASP 74 HB3 0.08 0.03 0.08 -0.04 2.70 2.86 1r9tE1 MET 75 H 0.13 0.01 -0.07 -0.55 8.47 7.99 1r9tE1 MET 75 HA 0.07 -0.02 0.34 -0.75 4.52 4.16 1r9tE1 MET 75 HB2 -0.01 -0.07 0.10 -0.04 2.15 2.12 1r9tE1 MET 75 HB3 0.07 0.13 0.14 -0.04 2.03 2.33 1r9tE1 MET 75 HG2 0.20 -0.04 -0.58 -0.04 2.63 2.16 1r9tE1 MET 75 HG3 0.23 -0.12 -0.10 -0.04 2.56 2.53 1r9tE1 MET 75 HE3 -0.39 -0.02 0.02 -0.04 2.10 1.67 1r9tE1 GLY 76 H 0.12 0.06 0.06 -0.55 8.43 8.12 1r9tE1 GLY 76 HA2 0.13 0.01 0.41 -0.51 4.01 4.05 1r9tE1 GLY 76 HA3 0.07 0.05 0.59 -0.51 4.01 4.21 1r9tE1 SER 77 H 0.05 0.17 0.15 -0.55 8.46 8.27 1r9tE1 SER 77 HA 0.06 0.15 0.66 -0.75 4.49 4.61 1r9tE1 SER 77 HB2 0.11 0.01 0.18 -0.04 3.95 4.21 1r9tE1 SER 77 HB3 0.32 -0.18 0.20 -0.04 3.93 4.24 1r9tE1 LEU 78 H -0.31 0.91 0.60 -0.55 8.37 9.02 1r9tE1 LEU 78 HA -0.32 -0.03 1.17 -0.75 4.35 4.41 1r9tE1 LEU 78 HB2 0.00 -0.07 -0.00 -0.04 1.64 1.53 1r9tE1 LEU 78 HB3 -0.39 0.11 0.04 -0.04 1.64 1.36 1r9tE1 LEU 78 HG -0.06 -0.08 -0.12 -0.04 1.64 1.34 1r9tE1 LEU 78 HD13 0.21 0.01 -0.14 -0.04 0.93 0.97 1r9tE1 LEU 78 HD23 -0.26 0.01 -0.41 -0.04 0.89 0.19 1r9tE1 TRP 79 H -0.16 0.52 0.36 -0.55 7.97 8.14 1r9tE1 TRP 79 HA -0.47 0.11 0.70 -0.75 4.62 4.21 1r9tE1 TRP 79 HB2 -0.88 -0.06 -0.04 -0.04 3.23 2.20 1r9tE1 TRP 79 HB3 -0.32 -0.24 0.25 -0.04 3.23 2.88 1r9tE1 TRP 79 HD1 -1.10 -0.14 -0.12 -0.04 7.22 5.82 1r9tE1 TRP 79 HE1 -0.28 -0.11 -0.02 -0.04 10.20 9.76 1r9tE1 TRP 79 HE3 -0.37 -0.02 -0.02 -0.04 7.59 7.13 1r9tE1 TRP 79 HZ2 -0.43 -0.13 0.03 -0.04 7.44 6.88 1r9tE1 TRP 79 HZ3 0.01 -0.22 -0.27 -0.04 7.13 6.61 1r9tE1 TRP 79 HH2 0.04 -0.00 0.15 -0.04 7.19 7.35 1r9tE1 VAL 80 H -0.40 0.31 0.32 -0.55 8.24 7.92 1r9tE1 VAL 80 HA -0.12 0.00 0.27 -0.75 4.13 3.54 1r9tE1 VAL 80 HB 0.07 0.07 0.18 -0.04 2.12 2.39 1r9tE1 VAL 80 HG13 0.53 -0.05 0.04 -0.04 0.97 1.45 1r9tE1 VAL 80 HG23 -0.07 -0.01 -0.02 -0.04 0.95 0.81 1r9tE1 GLU 81 H -0.11 0.53 0.35 -0.55 8.60 8.82 1r9tE1 GLU 81 HA -0.34 -0.04 -0.82 -0.75 4.29 2.33 1r9tE1 GLU 81 HB2 -0.63 0.19 0.06 -0.04 2.09 1.67 1r9tE1 GLU 81 HB3 0.07 -0.02 0.10 -0.04 1.99 2.09 1r9tE1 GLU 81 HG2 -0.00 -0.19 -0.60 -0.04 2.34 1.50 1r9tE1 GLU 81 HG3 -0.01 0.04 -0.28 -0.04 2.34 2.05 1r9tE1 PHE 82 H 0.30 0.13 0.01 -0.55 8.34 8.24 1r9tE1 PHE 82 HA 0.00 0.22 1.65 -0.75 4.62 5.74 1r9tE1 PHE 82 HB2 0.01 0.01 0.01 -0.04 3.15 3.14 1r9tE1 PHE 82 HB3 0.02 0.11 -0.06 -0.04 3.06 3.08 1r9tE1 PHE 82 HD2 -0.00 -0.13 -0.02 -0.04 7.28 7.09 1r9tE1 PHE 82 HE2 0.13 0.04 -0.03 -0.04 7.38 7.47 1r9tE1 PHE 82 HZ 0.44 0.07 -0.01 -0.04 7.32 7.79 1r9tE1 CYS 83 H 0.22 0.28 0.03 -0.55 8.50 8.48 1r9tE1 CYS 83 HA 0.14 0.02 0.84 -0.75 4.58 4.83 1r9tE1 CYS 83 HB2 0.43 0.13 0.05 -0.04 2.97 3.54 1r9tE1 CYS 83 HB3 0.16 -0.03 0.10 -0.04 2.97 3.15 1r9tE1 ASP 84 H 0.10 0.23 0.09 -0.55 8.40 8.28 1r9tE1 ASP 84 HA 0.07 0.12 0.51 -0.75 4.63 4.57 1r9tE1 ASP 84 HB2 0.07 -0.03 0.03 -0.04 2.71 2.75 1r9tE1 ASP 84 HB3 0.05 0.01 0.00 -0.04 2.70 2.72 1r9tE1 GLU 85 H 0.07 0.00 -0.45 -0.55 8.60 7.68 1r9tE1 GLU 85 HA 0.04 0.38 1.23 -0.75 4.29 5.18 1r9tE1 GLU 85 HB2 0.06 -0.10 0.13 -0.04 2.09 2.15 1r9tE1 GLU 85 HB3 0.03 0.27 0.26 -0.04 1.99 2.50 1r9tE1 GLU 85 HG2 0.04 0.01 0.12 -0.04 2.34 2.46 1r9tE1 GLU 85 HG3 0.06 -0.00 0.02 -0.04 2.34 2.37 1r9tE1 PRO 86 HA 0.02 0.08 0.43 -0.51 4.44 4.46 1r9tE1 PRO 86 HB2 0.01 -0.03 0.02 -0.04 2.28 2.24 1r9tE1 PRO 86 HB3 0.01 0.03 0.02 -0.04 2.02 2.04 1r9tE1 PRO 86 HG2 0.02 0.03 0.11 -0.04 2.03 2.14 1r9tE1 PRO 86 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 1r9tE1 PRO 86 HD2 0.03 0.35 0.10 -0.04 3.68 4.12 1r9tE1 PRO 86 HD3 0.03 0.11 -0.12 -0.04 3.65 3.62 1r9tE1 SER 87 H 0.01 0.23 -0.39 -0.55 8.46 7.76 1r9tE1 SER 87 HA -0.04 0.05 0.71 -0.75 4.49 4.47 1r9tE1 SER 87 HB2 -0.01 0.05 -0.50 -0.04 3.95 3.45 1r9tE1 SER 87 HB3 -0.00 0.01 -0.15 -0.04 3.93 3.74 1r9tE1 VAL 88 H -0.07 0.11 -0.01 -0.55 8.24 7.73 1r9tE1 VAL 88 HA -0.03 0.01 0.80 -0.75 4.13 4.16 1r9tE1 VAL 88 HB -0.27 0.29 0.15 -0.04 2.12 2.24 1r9tE1 VAL 88 HG13 -0.28 0.01 -0.05 -0.04 0.97 0.61 1r9tE1 VAL 88 HG23 -0.07 0.02 -0.37 -0.04 0.95 0.49 1r9tE1 GLY 89 H -0.00 0.32 0.27 -0.55 8.43 8.47 1r9tE1 GLY 89 HA2 -0.02 0.28 0.84 -0.51 4.01 4.60 1r9tE1 GLY 89 HA3 -0.01 0.00 0.33 -0.51 4.01 3.83 1r9tE1 VAL 90 H 0.02 0.14 0.17 -0.55 8.24 8.01 1r9tE1 VAL 90 HA 0.05 0.10 0.28 -0.75 4.13 3.81 1r9tE1 VAL 90 HB 0.02 -0.08 0.05 -0.04 2.12 2.06 1r9tE1 VAL 90 HG13 0.02 0.01 0.03 -0.04 0.97 0.98 1r9tE1 VAL 90 HG23 0.03 0.06 -0.06 -0.04 0.95 0.94 1r9tE1 LYS 91 H 0.04 0.11 0.29 -0.55 8.42 8.30 1r9tE1 LYS 91 HA 0.06 0.15 0.61 -0.75 4.32 4.38 1r9tE1 LYS 91 HB2 0.04 -0.04 0.22 -0.04 1.87 2.05 1r9tE1 LYS 91 HB3 0.06 0.04 0.09 -0.04 1.79 1.94 1r9tE1 LYS 91 HG2 0.04 0.05 0.06 -0.04 1.46 1.57 1r9tE1 LYS 91 HG3 0.03 -0.02 0.05 -0.04 1.46 1.48 1r9tE1 LYS 91 HD2 0.03 -0.01 0.02 -0.04 1.69 1.70 1r9tE1 LYS 91 HD3 0.04 0.03 0.01 -0.04 1.68 1.72 1r9tE1 LYS 91 HE2 0.03 0.01 0.01 -0.04 2.99 2.99 1r9tE1 LYS 91 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 1r9tE1 THR 92 H 0.08 0.56 0.27 -0.55 8.28 8.64 1r9tE1 THR 92 HA 0.15 0.01 0.33 -0.75 4.39 4.12 1r9tE1 THR 92 HB 0.16 -0.02 0.08 -0.04 4.32 4.50 1r9tE1 THR 92 HG23 0.14 0.01 0.03 -0.04 1.22 1.36 1r9tE1 MET 93 H 0.15 -0.04 -0.42 -0.55 8.47 7.62 1r9tE1 MET 93 HA 0.39 0.04 0.60 -0.75 4.52 4.79 1r9tE1 MET 93 HB2 0.13 -0.16 -0.00 -0.04 2.15 2.08 1r9tE1 MET 93 HB3 0.13 0.08 -0.14 -0.04 2.03 2.07 1r9tE1 MET 93 HG2 0.14 0.03 -0.00 -0.04 2.63 2.75 1r9tE1 MET 93 HG3 0.19 0.19 0.12 -0.04 2.56 3.02 1r9tE1 MET 93 HE3 0.08 -0.04 -0.05 -0.04 2.10 2.06 1r9tE1 LYS 94 H 0.11 0.32 -0.33 -0.55 8.42 7.97 1r9tE1 LYS 94 HA 0.10 0.08 0.57 -0.75 4.32 4.32 1r9tE1 LYS 94 HB2 0.07 0.11 0.20 -0.04 1.87 2.21 1r9tE1 LYS 94 HB3 0.06 -0.04 0.09 -0.04 1.79 1.85 1r9tE1 LYS 94 HG2 0.07 -0.02 -0.08 -0.04 1.46 1.39 1r9tE1 LYS 94 HG3 0.05 -0.02 -0.00 -0.04 1.46 1.45 1r9tE1 LYS 94 HD2 0.04 0.01 -0.04 -0.04 1.69 1.66 1r9tE1 LYS 94 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.64 1r9tE1 LYS 94 HE2 0.04 -0.04 -0.03 -0.04 2.99 2.92 1r9tE1 LYS 94 HE3 0.05 -0.03 -0.13 -0.04 2.99 2.85 1r9tE1 THR 95 H 0.14 0.21 -0.27 -0.55 8.28 7.81 1r9tE1 THR 95 HA 0.11 0.05 0.54 -0.75 4.39 4.34 1r9tE1 THR 95 HB 0.14 -0.00 0.02 -0.04 4.32 4.44 1r9tE1 THR 95 HG23 0.13 -0.00 0.01 -0.04 1.22 1.31 1r9tE1 PHE 96 H 0.23 0.27 -0.07 -0.55 8.34 8.22 1r9tE1 PHE 96 HA 0.07 0.09 0.53 -0.75 4.62 4.56 1r9tE1 PHE 96 HB2 -0.41 -0.01 0.15 -0.04 3.15 2.84 1r9tE1 PHE 96 HB3 -0.17 0.01 0.25 -0.04 3.06 3.11 1r9tE1 PHE 96 HD2 -0.13 -0.01 0.01 -0.04 7.28 7.10 1r9tE1 PHE 96 HE2 -0.23 0.14 -0.10 -0.04 7.38 7.15 1r9tE1 PHE 96 HZ -0.17 0.17 -0.57 -0.04 7.32 6.70 1r9tE1 VAL 97 H 0.24 0.23 0.12 -0.55 8.24 8.28 1r9tE1 VAL 97 HA 0.05 -0.08 0.10 -0.75 4.13 3.44 1r9tE1 VAL 97 HB 0.10 0.01 -0.03 -0.04 2.12 2.16 1r9tE1 VAL 97 HG13 0.05 -0.01 -0.04 -0.04 0.97 0.92 1r9tE1 VAL 97 HG23 0.12 -0.02 0.03 -0.04 0.95 1.05 1r9tE1 ILE 98 H 0.07 0.14 -0.32 -0.55 8.25 7.59 1r9tE1 ILE 98 HA -0.01 0.20 1.24 -0.75 4.18 4.85 1r9tE1 ILE 98 HB 0.00 -0.03 0.11 -0.04 1.89 1.93 1r9tE1 ILE 98 HG12 0.04 0.25 0.10 -0.04 1.49 1.84 1r9tE1 ILE 98 HG13 0.02 -0.07 0.05 -0.04 1.21 1.17 1r9tE1 ILE 98 HG23 -0.05 -0.02 -0.02 -0.04 0.93 0.80 1r9tE1 ILE 98 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.81 1r9tE1 HIS 99 H 0.11 0.35 0.05 -0.55 8.41 8.37 1r9tE1 HIS 99 HA -0.10 -0.06 0.22 -0.75 4.63 3.94 1r9tE1 HIS 99 HB2 0.08 0.14 0.28 -0.04 3.26 3.72 1r9tE1 HIS 99 HB3 0.02 -0.08 0.20 -0.04 3.20 3.29 1r9tE1 HIS 99 HD2 -0.71 0.04 -0.28 -0.04 6.97 5.98 1r9tE1 HIS 99 HE1 0.05 -0.02 0.02 -0.04 7.75 7.75 1r9tE1 ILE 100 H -0.07 0.01 -0.65 -0.55 8.25 6.99 1r9tE1 ILE 100 HA -0.04 -0.01 0.18 -0.75 4.18 3.56 1r9tE1 ILE 100 HB -0.28 -0.07 -0.27 -0.04 1.89 1.22 1r9tE1 ILE 100 HG12 0.05 0.02 -0.21 -0.04 1.49 1.31 1r9tE1 ILE 100 HG13 -0.34 -0.02 -0.15 -0.04 1.21 0.66 1r9tE1 ILE 100 HG23 -0.03 -0.03 -0.30 -0.04 0.93 0.53 1r9tE1 ILE 100 HD13 -0.63 0.01 -0.18 -0.04 0.88 0.03 1r9tE1 GLN 101 H -0.05 0.20 -0.21 -0.55 8.47 7.86 1r9tE1 GLN 101 HA -0.03 -0.00 0.32 -0.75 4.36 3.90 1r9tE1 GLN 101 HB2 -0.01 0.01 0.19 -0.04 2.15 2.30 1r9tE1 GLN 101 HB3 -0.04 -0.01 0.29 -0.04 2.02 2.23 1r9tE1 GLN 101 HG2 -0.04 -0.11 -0.09 -0.04 2.40 2.12 1r9tE1 GLN 101 HG3 -0.06 0.06 -0.80 -0.04 2.39 1.55 1r9tE1 GLN 101 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.87 1r9tE1 GLN 101 HE22 -0.01 0.04 0.00 -0.04 7.69 7.68 1r9tE1 GLU 102 H -0.12 0.33 -0.50 -0.55 8.60 7.77 1r9tE1 GLU 102 HA -0.14 -0.05 0.35 -0.75 4.29 3.70 1r9tE1 GLU 102 HB2 -0.17 0.09 -0.24 -0.04 2.09 1.72 1r9tE1 GLU 102 HB3 -0.29 -0.02 0.02 -0.04 1.99 1.67 1r9tE1 GLU 102 HG2 -0.14 -0.02 -0.05 -0.04 2.34 2.08 1r9tE1 GLU 102 HG3 -0.11 -0.04 -0.04 -0.04 2.34 2.11 1r9tE1 LYS 103 H -0.42 0.63 0.16 -0.55 8.42 8.24 1r9tE1 LYS 103 HA -0.48 -0.05 0.31 -0.75 4.32 3.34 1r9tE1 LYS 103 HB2 -0.73 0.25 0.09 -0.04 1.87 1.45 1r9tE1 LYS 103 HB3 -1.70 -0.03 0.02 -0.04 1.79 0.04 1r9tE1 LYS 103 HG2 -0.49 -0.06 0.04 -0.04 1.46 0.90 1r9tE1 LYS 103 HG3 -0.68 -0.03 0.02 -0.04 1.46 0.73 1r9tE1 LYS 103 HD2 -0.64 0.02 -0.02 -0.04 1.69 1.00 1r9tE1 LYS 103 HD3 -0.63 0.01 0.02 -0.04 1.68 1.04 1r9tE1 LYS 103 HE2 -0.12 -0.01 -0.00 -0.04 2.99 2.82 1r9tE1 LYS 103 HE3 -0.14 -0.03 -0.00 -0.04 2.99 2.77 1r9tE1 ASN 104 H -0.25 1.07 -0.39 -0.55 8.53 8.42 1r9tE1 ASN 104 HA -0.12 0.12 0.33 -0.75 4.76 4.35 1r9tE1 ASN 104 HB2 -0.11 -0.03 0.19 -0.04 2.88 2.89 1r9tE1 ASN 104 HB3 -0.14 -0.07 0.20 -0.04 2.79 2.74 1r9tE1 ASN 104 HD21 -0.02 -0.09 0.04 -0.04 7.03 6.92 1r9tE1 ASN 104 HD22 -0.04 0.13 0.08 -0.04 7.74 7.87 1r9tE1 PHE 105 H -0.06 0.20 -0.31 -0.55 8.34 7.62 1r9tE1 PHE 105 HA -0.10 0.18 0.72 -0.75 4.62 4.66 1r9tE1 PHE 105 HB2 -0.16 0.05 -0.13 -0.04 3.15 2.87 1r9tE1 PHE 105 HB3 -0.08 -0.08 -0.05 -0.04 3.06 2.81 1r9tE1 PHE 105 HD2 -0.29 -0.04 -0.07 -0.04 7.28 6.85 1r9tE1 PHE 105 HE2 -0.84 -0.06 -0.11 -0.04 7.38 6.33 1r9tE1 PHE 105 HZ -0.44 -0.05 -0.08 -0.04 7.32 6.70 1r9tE1 GLN 106 H 0.21 0.56 0.30 -0.55 8.47 9.00 1r9tE1 GLN 106 HA 0.07 0.11 0.34 -0.75 4.36 4.13 1r9tE1 GLN 106 HB2 0.08 -0.03 0.12 -0.04 2.15 2.28 1r9tE1 GLN 106 HB3 0.06 -0.08 0.02 -0.04 2.02 1.98 1r9tE1 GLN 106 HG2 0.05 -0.05 0.03 -0.04 2.40 2.39 1r9tE1 GLN 106 HG3 0.05 0.10 0.12 -0.04 2.39 2.63 1r9tE1 GLN 106 HE21 0.05 0.29 -0.04 -0.04 6.97 7.23 1r9tE1 GLN 106 HE22 0.05 -0.07 -0.02 -0.04 7.69 7.61 1r9tE1 THR 107 H -0.10 0.84 0.46 -0.55 8.28 8.93 1r9tE1 THR 107 HA -0.01 0.28 0.57 -0.75 4.39 4.48 1r9tE1 THR 107 HB 0.02 -0.05 -0.42 -0.04 4.32 3.83 1r9tE1 THR 107 HG23 -0.02 -0.07 -0.29 -0.04 1.22 0.80 1r9tE1 GLY 108 H 0.03 0.88 0.55 -0.55 8.43 9.34 1r9tE1 GLY 108 HA2 0.06 0.09 0.24 -0.51 4.01 3.89 1r9tE1 GLY 108 HA3 0.09 -0.01 0.18 -0.51 4.01 3.76 1r9tE1 ILE 109 H 0.04 0.25 0.12 -0.55 8.25 8.11 1r9tE1 ILE 109 HA -0.15 0.22 0.43 -0.75 4.18 3.93 1r9tE1 ILE 109 HB -0.07 0.23 -0.08 -0.04 1.89 1.93 1r9tE1 ILE 109 HG12 -0.14 -0.01 -0.09 -0.04 1.49 1.20 1r9tE1 ILE 109 HG13 -0.15 0.02 -0.11 -0.04 1.21 0.92 1r9tE1 ILE 109 HG23 -0.13 0.00 0.16 -0.04 0.93 0.92 1r9tE1 ILE 109 HD13 -0.64 0.02 -0.13 -0.04 0.88 0.09 1r9tE1 PHE 110 H 0.15 0.53 0.37 -0.55 8.34 8.83 1r9tE1 PHE 110 HA -0.42 0.22 0.62 -0.75 4.62 4.28 1r9tE1 PHE 110 HB2 -0.12 0.15 0.09 -0.04 3.15 3.23 1r9tE1 PHE 110 HB3 -0.06 -0.18 0.27 -0.04 3.06 3.04 1r9tE1 PHE 110 HD2 -0.23 0.11 -0.13 -0.04 7.28 6.99 1r9tE1 PHE 110 HE2 -0.12 -0.05 -0.05 -0.04 7.38 7.13 1r9tE1 PHE 110 HZ -0.10 -0.05 -0.09 -0.04 7.32 7.04 1r9tE1 VAL 111 H -0.03 0.28 0.10 -0.55 8.24 8.04 1r9tE1 VAL 111 HA -0.16 0.01 0.36 -0.75 4.13 3.59 1r9tE1 VAL 111 HB -0.31 -0.08 -0.05 -0.04 2.12 1.64 1r9tE1 VAL 111 HG13 -0.97 -0.01 0.11 -0.04 0.97 0.05 1r9tE1 VAL 111 HG23 -0.33 0.04 -0.00 -0.04 0.95 0.61 1r9tE1 TYR 112 H -0.09 0.65 0.39 -0.55 8.29 8.69 1r9tE1 TYR 112 HA -0.17 -0.04 0.50 -0.75 4.56 4.09 1r9tE1 TYR 112 HB2 -0.32 -0.08 0.15 -0.04 3.06 2.76 1r9tE1 TYR 112 HB3 -0.65 0.11 0.21 -0.04 2.98 2.60 1r9tE1 TYR 112 HD2 -0.18 -0.07 -0.24 -0.04 7.15 6.63 1r9tE1 TYR 112 HE2 -0.05 0.08 -0.32 -0.04 6.85 6.52 1r9tE1 GLN 113 H 0.07 0.16 0.20 -0.55 8.47 8.36 1r9tE1 GLN 113 HA -0.08 0.50 2.14 -0.75 4.36 6.16 1r9tE1 GLN 113 HB2 0.00 -0.07 0.22 -0.04 2.15 2.26 1r9tE1 GLN 113 HB3 -0.01 0.05 0.14 -0.04 2.02 2.17 1r9tE1 GLN 113 HG2 0.05 0.27 0.00 -0.04 2.40 2.67 1r9tE1 GLN 113 HG3 0.03 -0.05 -0.13 -0.04 2.39 2.21 1r9tE1 GLN 113 HE21 0.04 -0.04 0.02 -0.04 6.97 6.96 1r9tE1 GLN 113 HE22 0.06 0.07 0.00 -0.04 7.69 7.77 1r9tE1 ASN 114 H 0.20 -0.04 0.03 -0.55 8.53 8.17 1r9tE1 ASN 114 HA 0.10 0.09 0.62 -0.75 4.76 4.82 1r9tE1 ASN 114 HB2 0.03 -0.06 -0.01 -0.04 2.88 2.80 1r9tE1 ASN 114 HB3 0.02 0.05 0.03 -0.04 2.79 2.85 1r9tE1 ASN 114 HD21 0.01 -0.13 0.09 -0.04 7.03 6.96 1r9tE1 ASN 114 HD22 0.02 0.25 -0.22 -0.04 7.74 7.75 1r9tE1 ASN 115 H -0.10 0.06 0.08 -0.55 8.53 8.02 1r9tE1 ASN 115 HA -0.31 -0.01 -0.34 -0.75 4.76 3.35 1r9tE1 ASN 115 HB2 -0.13 -0.07 0.12 -0.04 2.88 2.75 1r9tE1 ASN 115 HB3 -0.02 0.14 -0.00 -0.04 2.79 2.87 1r9tE1 ASN 115 HD21 -0.03 -0.02 0.04 -0.04 7.03 6.98 1r9tE1 ASN 115 HD22 -0.04 0.01 0.07 -0.04 7.74 7.74 1r9tE1 ILE 116 H -0.16 0.21 0.04 -0.55 8.25 7.79 1r9tE1 ILE 116 HA -0.23 0.36 0.46 -0.75 4.18 4.02 1r9tE1 ILE 116 HB -0.22 -0.05 -0.05 -0.04 1.89 1.53 1r9tE1 ILE 116 HG12 -0.84 0.04 -0.96 -0.04 1.49 -0.31 1r9tE1 ILE 116 HG13 -0.53 -0.05 -0.17 -0.04 1.21 0.42 1r9tE1 ILE 116 HG23 -0.12 -0.02 -0.24 -0.04 0.93 0.51 1r9tE1 ILE 116 HD13 -0.54 -0.02 0.07 -0.04 0.88 0.35 1r9tE1 THR 117 H -0.08 0.17 -0.15 -0.55 8.28 7.67 1r9tE1 THR 117 HA -0.04 0.15 0.49 -0.75 4.39 4.24 1r9tE1 THR 117 HB -0.01 -0.14 0.16 -0.04 4.32 4.29 1r9tE1 THR 117 HG23 -0.01 0.05 0.05 -0.04 1.22 1.26 1r9tE1 PRO 118 HA -0.03 0.04 0.57 -0.51 4.44 4.51 1r9tE1 PRO 118 HB2 -0.01 0.04 -0.05 -0.04 2.28 2.22 1r9tE1 PRO 118 HB3 -0.02 0.07 0.14 -0.04 2.02 2.18 1r9tE1 PRO 118 HG2 -0.02 -0.01 0.11 -0.04 2.03 2.07 1r9tE1 PRO 118 HG3 -0.03 0.07 0.12 -0.04 2.03 2.15 1r9tE1 PRO 118 HD2 -0.04 -0.05 0.49 -0.04 3.68 4.04 1r9tE1 PRO 118 HD3 -0.06 0.30 0.25 -0.04 3.65 4.11 1r9tE1 SER 119 H -0.01 -0.03 -0.57 -0.55 8.46 7.30 1r9tE1 SER 119 HA 0.01 0.14 0.34 -0.75 4.49 4.22 1r9tE1 SER 119 HB2 0.01 -0.08 0.08 -0.04 3.95 3.92 1r9tE1 SER 119 HB3 0.01 0.10 0.11 -0.04 3.93 4.11 1r9tE1 ALA 120 H -0.01 0.13 -0.48 -0.55 8.40 7.50 1r9tE1 ALA 120 HA 0.03 0.08 0.12 -0.75 4.34 3.82 1r9tE1 ALA 120 HB3 -0.01 0.18 0.26 -0.04 1.41 1.80 1r9tE1 MET 121 H -0.00 0.08 0.02 -0.55 8.47 8.02 1r9tE1 MET 121 HA 0.04 0.20 0.67 -0.75 4.52 4.68 1r9tE1 MET 121 HB2 0.00 0.05 0.12 -0.04 2.15 2.28 1r9tE1 MET 121 HB3 0.02 0.05 0.08 -0.04 2.03 2.14 1r9tE1 MET 121 HG2 -0.04 0.02 -0.02 -0.04 2.63 2.54 1r9tE1 MET 121 HG3 -0.04 -0.01 0.04 -0.04 2.56 2.51 1r9tE1 MET 121 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 1r9tE1 LYS 122 H 0.02 0.24 -0.08 -0.55 8.42 8.04 1r9tE1 LYS 122 HA 0.03 0.07 0.45 -0.75 4.32 4.12 1r9tE1 LYS 122 HB2 0.03 0.23 0.06 -0.04 1.87 2.14 1r9tE1 LYS 122 HB3 0.03 0.01 0.13 -0.04 1.79 1.92 1r9tE1 LYS 122 HG2 0.02 -0.00 0.06 -0.04 1.46 1.49 1r9tE1 LYS 122 HG3 0.02 -0.05 0.05 -0.04 1.46 1.44 1r9tE1 LYS 122 HD2 0.01 -0.09 -0.07 -0.04 1.69 1.51 1r9tE1 LYS 122 HD3 0.01 -0.12 0.09 -0.04 1.68 1.63 1r9tE1 LYS 122 HE2 0.01 -0.06 0.03 -0.04 2.99 2.93 1r9tE1 LYS 122 HE3 0.00 -0.10 0.11 -0.04 2.99 2.96 1r9tE1 LEU 123 H 0.06 -0.19 -1.51 -0.55 8.37 6.18 1r9tE1 LEU 123 HA 0.07 0.10 0.48 -0.75 4.35 4.25 1r9tE1 LEU 123 HB2 0.08 -0.04 -0.08 -0.04 1.64 1.56 1r9tE1 LEU 123 HB3 0.10 0.02 0.07 -0.04 1.64 1.79 1r9tE1 LEU 123 HG 0.06 -0.07 -0.15 -0.04 1.64 1.44 1r9tE1 LEU 123 HD13 0.06 0.00 -0.06 -0.04 0.93 0.89 1r9tE1 LEU 123 HD23 0.04 -0.01 -0.32 -0.04 0.89 0.56 1r9tE1 VAL 124 H 0.08 0.63 -0.04 -0.55 8.24 8.36 1r9tE1 VAL 124 HA 0.14 0.12 0.43 -0.75 4.13 4.07 1r9tE1 VAL 124 HB 0.08 0.11 0.22 -0.04 2.12 2.49 1r9tE1 VAL 124 HG13 0.09 0.03 0.00 -0.04 0.97 1.05 1r9tE1 VAL 124 HG23 0.15 -0.03 0.04 -0.04 0.95 1.07 1r9tE1 PRO 125 HA 0.06 0.09 0.18 -0.51 4.44 4.26 1r9tE1 PRO 125 HB2 0.04 0.06 -0.05 -0.04 2.28 2.29 1r9tE1 PRO 125 HB3 0.04 -0.02 0.10 -0.04 2.02 2.10 1r9tE1 PRO 125 HG2 0.04 0.10 -0.06 -0.04 2.03 2.08 1r9tE1 PRO 125 HG3 0.04 -0.01 0.03 -0.04 2.03 2.05 1r9tE1 PRO 125 HD2 0.06 0.07 0.08 -0.04 3.68 3.84 1r9tE1 PRO 125 HD3 0.05 0.07 0.15 -0.04 3.65 3.88 1r9tE1 SER 126 H 0.06 -0.01 -0.59 -0.55 8.46 7.37 1r9tE1 SER 126 HA 0.04 -0.01 0.28 -0.75 4.49 4.04 1r9tE1 SER 126 HB2 0.04 -0.02 0.06 -0.04 3.95 3.99 1r9tE1 SER 126 HB3 0.05 -0.03 0.07 -0.04 3.93 3.97 1r9tE1 ILE 127 H 0.05 0.14 -0.13 -0.55 8.25 7.76 1r9tE1 ILE 127 HA 0.02 0.09 0.16 -0.75 4.18 3.70 1r9tE1 ILE 127 HB 0.01 0.01 0.05 -0.04 1.89 1.93 1r9tE1 ILE 127 HG12 0.03 0.03 0.01 -0.04 1.49 1.51 1r9tE1 ILE 127 HG13 0.02 -0.07 0.01 -0.04 1.21 1.13 1r9tE1 ILE 127 HG23 0.03 -0.02 -0.06 -0.04 0.93 0.84 1r9tE1 ILE 127 HD13 0.06 0.01 -0.07 -0.04 0.88 0.84 1r9tE1 PRO 128 HA 0.03 0.03 0.01 -0.51 4.44 4.00 1r9tE1 PRO 128 HB2 0.02 -0.05 0.00 -0.04 2.28 2.22 1r9tE1 PRO 128 HB3 0.03 0.00 0.06 -0.04 2.02 2.07 1r9tE1 PRO 128 HG2 0.02 -0.09 0.12 -0.04 2.03 2.04 1r9tE1 PRO 128 HG3 0.03 0.30 0.00 -0.04 2.03 2.32 1r9tE1 PRO 128 HD2 0.02 0.01 0.28 -0.04 3.68 3.94 1r9tE1 PRO 128 HD3 0.02 0.27 0.53 -0.04 3.65 4.43 1r9tE1 PRO 129 HA 0.03 0.01 0.27 -0.51 4.44 4.24 1r9tE1 PRO 129 HB2 0.03 -0.02 0.03 -0.04 2.28 2.29 1r9tE1 PRO 129 HB3 0.03 -0.03 0.05 -0.04 2.02 2.03 1r9tE1 PRO 129 HG2 0.03 0.04 0.02 -0.04 2.03 2.08 1r9tE1 PRO 129 HG3 0.02 -0.03 0.08 -0.04 2.03 2.07 1r9tE1 PRO 129 HD2 0.02 0.10 0.22 -0.04 3.68 3.99 1r9tE1 PRO 129 HD3 0.02 0.09 0.56 -0.04 3.65 4.28 1r9tE1 ALA 130 H 0.03 0.30 0.09 -0.55 8.40 8.28 1r9tE1 ALA 130 HA 0.04 0.00 0.24 -0.75 4.34 3.88 1r9tE1 ALA 130 HB3 0.05 0.12 -0.05 -0.04 1.41 1.49 1r9tE1 THR 131 H 0.05 0.13 0.08 -0.55 8.28 8.00 1r9tE1 THR 131 HA 0.06 0.19 -0.32 -0.75 4.39 3.57 1r9tE1 THR 131 HB 0.09 -0.25 0.29 -0.04 4.32 4.41 1r9tE1 THR 131 HG23 0.08 -0.01 -0.05 -0.04 1.22 1.20 1r9tE1 ILE 132 H 0.09 0.24 0.17 -0.55 8.25 8.20 1r9tE1 ILE 132 HA 0.21 0.47 0.15 -0.75 4.18 4.25 1r9tE1 ILE 132 HB 0.12 0.03 -0.03 -0.04 1.89 1.97 1r9tE1 ILE 132 HG12 0.35 0.03 -0.06 -0.04 1.49 1.76 1r9tE1 ILE 132 HG13 0.14 0.02 -0.38 -0.04 1.21 0.95 1r9tE1 ILE 132 HG23 0.20 -0.01 -0.18 -0.04 0.93 0.90 1r9tE1 ILE 132 HD13 0.14 0.03 -0.07 -0.04 0.88 0.94 1r9tE1 GLU 133 H 0.22 0.11 -0.05 -0.55 8.60 8.33 1r9tE1 GLU 133 HA 0.23 0.10 0.02 -0.75 4.29 3.89 1r9tE1 GLU 133 HB2 0.09 -0.33 -0.29 -0.04 2.09 1.53 1r9tE1 GLU 133 HB3 -0.05 0.04 -0.09 -0.04 1.99 1.85 1r9tE1 GLU 133 HG2 0.21 0.04 -0.16 -0.04 2.34 2.40 1r9tE1 GLU 133 HG3 0.10 0.03 -0.15 -0.04 2.34 2.28 1r9tE1 THR 134 H 0.28 0.25 0.22 -0.55 8.28 8.47 1r9tE1 THR 134 HA 0.21 0.07 0.53 -0.75 4.39 4.44 1r9tE1 THR 134 HB 0.10 0.06 0.12 -0.04 4.32 4.56 1r9tE1 THR 134 HG23 0.18 -0.02 0.16 -0.04 1.22 1.49 1r9tE1 PHE 135 H 0.00 0.28 -0.19 -0.55 8.34 7.88 1r9tE1 PHE 135 HA -0.10 0.29 1.25 -0.75 4.62 5.31 1r9tE1 PHE 135 HB2 -0.19 -0.02 -0.12 -0.04 3.15 2.78 1r9tE1 PHE 135 HB3 -0.19 0.04 -0.32 -0.04 3.06 2.54 1r9tE1 PHE 135 HD2 -0.05 0.14 -0.40 -0.04 7.28 6.93 1r9tE1 PHE 135 HE2 -0.02 0.00 -0.23 -0.04 7.38 7.10 1r9tE1 PHE 135 HZ 0.01 0.27 -0.20 -0.04 7.32 7.35 1r9tE1 ASN 136 H -0.37 0.11 0.02 -0.55 8.53 7.75 1r9tE1 ASN 136 HA -0.91 0.74 0.30 -0.75 4.76 4.14 1r9tE1 ASN 136 HB2 -1.71 -0.02 -0.22 -0.04 2.88 0.89 1r9tE1 ASN 136 HB3 -0.50 -0.04 0.03 -0.04 2.79 2.24 1r9tE1 ASN 136 HD21 -0.04 -0.00 -0.12 -0.04 7.03 6.83 1r9tE1 ASN 136 HD22 0.05 -0.01 -0.13 -0.04 7.74 7.61 1r9tE1 GLU 137 H -0.37 0.61 0.28 -0.55 8.60 8.57 1r9tE1 GLU 137 HA -0.21 0.04 0.37 -0.75 4.29 3.74 1r9tE1 GLU 137 HB2 -0.12 -0.08 0.19 -0.04 2.09 2.04 1r9tE1 GLU 137 HB3 -0.10 -0.05 -0.03 -0.04 1.99 1.77 1r9tE1 GLU 137 HG2 -0.21 0.33 0.22 -0.04 2.34 2.65 1r9tE1 GLU 137 HG3 -0.10 -0.21 0.54 -0.04 2.34 2.53 1r9tE1 ALA 138 H -0.09 0.15 0.04 -0.55 8.40 7.96 1r9tE1 ALA 138 HA -0.08 0.00 0.59 -0.75 4.34 4.10 1r9tE1 ALA 138 HB3 -0.09 0.04 -0.17 -0.04 1.41 1.15 1r9tE1 ALA 139 H -0.13 0.56 -0.23 -0.55 8.40 8.04 1r9tE1 ALA 139 HA -0.10 0.05 0.59 -0.75 4.34 4.13 1r9tE1 ALA 139 HB3 -0.14 0.01 -0.03 -0.04 1.41 1.21 1r9tE1 LEU 140 H -0.12 0.32 -0.06 -0.55 8.37 7.96 1r9tE1 LEU 140 HA -0.08 0.19 0.40 -0.75 4.35 4.11 1r9tE1 LEU 140 HB2 -0.14 0.07 0.06 -0.04 1.64 1.59 1r9tE1 LEU 140 HB3 -0.10 0.05 0.09 -0.04 1.64 1.64 1r9tE1 LEU 140 HG -0.09 -0.18 -0.28 -0.04 1.64 1.05 1r9tE1 LEU 140 HD13 0.10 0.00 -0.40 -0.04 0.93 0.59 1r9tE1 LEU 140 HD23 0.09 0.01 -0.10 -0.04 0.89 0.85 1r9tE1 VAL 141 H -0.11 0.15 -0.23 -0.55 8.24 7.51 1r9tE1 VAL 141 HA -0.13 -0.09 0.09 -0.75 4.13 3.25 1r9tE1 VAL 141 HB -0.10 0.04 -0.09 -0.04 2.12 1.93 1r9tE1 VAL 141 HG13 -0.11 -0.02 -0.03 -0.04 0.97 0.77 1r9tE1 VAL 141 HG23 -0.08 -0.01 0.12 -0.04 0.95 0.93 1r9tE1 VAL 142 H -0.12 0.04 -0.34 -0.55 8.24 7.28 1r9tE1 VAL 142 HA -0.17 0.45 0.92 -0.75 4.13 4.59 1r9tE1 VAL 142 HB -0.12 -0.04 -0.07 -0.04 2.12 1.86 1r9tE1 VAL 142 HG13 -0.13 -0.09 -0.18 -0.04 0.97 0.52 1r9tE1 VAL 142 HG23 -0.13 -0.01 -0.04 -0.04 0.95 0.74 1r9tE1 ASN 143 H -0.24 0.15 0.01 -0.55 8.53 7.91 1r9tE1 ASN 143 HA -0.08 0.25 0.92 -0.75 4.76 5.10 1r9tE1 ASN 143 HB2 -0.36 0.06 0.03 -0.04 2.88 2.58 1r9tE1 ASN 143 HB3 -0.53 -0.02 0.02 -0.04 2.79 2.22 1r9tE1 ASN 143 HD21 0.31 0.07 -0.09 -0.04 7.03 7.28 1r9tE1 ASN 143 HD22 0.09 0.02 -0.10 -0.04 7.74 7.71 1r9tE1 ILE 144 H -0.08 0.28 0.05 -0.55 8.25 7.96 1r9tE1 ILE 144 HA -0.10 0.11 0.50 -0.75 4.18 3.94 1r9tE1 ILE 144 HB -0.11 -0.01 0.07 -0.04 1.89 1.80 1r9tE1 ILE 144 HG12 -0.23 -0.05 0.14 -0.04 1.49 1.32 1r9tE1 ILE 144 HG13 -0.19 0.02 -0.12 -0.04 1.21 0.88 1r9tE1 ILE 144 HG23 -0.09 0.03 0.08 -0.04 0.93 0.90 1r9tE1 ILE 144 HD13 -0.16 0.01 -0.13 -0.04 0.88 0.56 1r9tE1 THR 145 H -0.19 0.10 0.00 -0.55 8.28 7.65 1r9tE1 THR 145 HA -0.16 0.09 0.10 -0.75 4.39 3.66 1r9tE1 THR 145 HB -0.37 0.05 0.03 -0.04 4.32 3.99 1r9tE1 THR 145 HG23 -0.95 -0.01 0.08 -0.04 1.22 0.30 1r9tE1 HIS 146 H 0.07 0.06 -1.44 -0.55 8.41 6.56 1r9tE1 HIS 146 HA -0.04 0.19 0.66 -0.75 4.63 4.69 1r9tE1 HIS 146 HB2 -0.04 0.13 -0.03 -0.04 3.26 3.28 1r9tE1 HIS 146 HB3 -0.02 -0.04 0.04 -0.04 3.20 3.14 1r9tE1 HIS 146 HD2 -0.04 -0.01 0.02 -0.04 6.97 6.89 1r9tE1 HIS 146 HE1 -0.02 0.00 -0.05 -0.04 7.75 7.64 1r9tE1 HIS 147 H 0.09 0.28 -0.32 -0.55 8.41 7.92 1r9tE1 HIS 147 HA -0.01 0.10 0.59 -0.75 4.63 4.56 1r9tE1 HIS 147 HB2 -0.03 0.09 0.02 -0.04 3.26 3.30 1r9tE1 HIS 147 HB3 -0.05 0.06 0.06 -0.04 3.20 3.24 1r9tE1 HIS 147 HD2 -0.04 0.03 -0.11 -0.04 6.97 6.81 1r9tE1 HIS 147 HE1 -0.02 0.02 0.00 -0.04 7.75 7.71 1r9tE1 GLU 148 H -0.19 0.14 0.14 -0.55 8.60 8.14 1r9tE1 GLU 148 HA -0.13 0.09 0.20 -0.75 4.29 3.70 1r9tE1 GLU 148 HB2 -0.47 -0.07 0.18 -0.04 2.09 1.69 1r9tE1 GLU 148 HB3 -0.24 0.05 0.03 -0.04 1.99 1.79 1r9tE1 GLU 148 HG2 -0.09 0.01 0.05 -0.04 2.34 2.26 1r9tE1 GLU 148 HG3 -0.08 0.02 0.10 -0.04 2.34 2.33 1r9tE1 LEU 149 H -0.73 -0.03 -0.41 -0.55 8.37 6.65 1r9tE1 LEU 149 HA -0.13 0.02 -0.19 -0.75 4.35 3.29 1r9tE1 LEU 149 HB2 -0.10 0.01 -0.07 -0.04 1.64 1.44 1r9tE1 LEU 149 HB3 -0.05 0.00 0.03 -0.04 1.64 1.57 1r9tE1 LEU 149 HG -0.31 -0.06 0.00 -0.04 1.64 1.24 1r9tE1 LEU 149 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 1r9tE1 LEU 149 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.72 1r9tE1 VAL 150 H -0.10 1.46 -0.05 -0.55 8.24 9.01 1r9tE1 VAL 150 HA -0.02 0.26 0.98 -0.75 4.13 4.60 1r9tE1 VAL 150 HB -0.06 -0.00 -0.02 -0.04 2.12 2.00 1r9tE1 VAL 150 HG13 -0.17 0.01 -0.12 -0.04 0.97 0.65 1r9tE1 VAL 150 HG23 0.01 -0.04 -0.16 -0.04 0.95 0.73 1r9tE1 PRO 151 HA -0.01 0.16 0.76 -0.51 4.44 4.84 1r9tE1 PRO 151 HB2 0.01 0.13 0.05 -0.04 2.28 2.43 1r9tE1 PRO 151 HB3 -0.00 0.02 0.00 -0.04 2.02 2.00 1r9tE1 PRO 151 HG2 0.10 -0.02 -0.09 -0.04 2.03 1.98 1r9tE1 PRO 151 HG3 0.02 0.01 -0.02 -0.04 2.03 2.00 1r9tE1 PRO 151 HD2 0.10 -0.02 0.25 -0.04 3.68 3.98 1r9tE1 PRO 151 HD3 0.01 0.47 0.21 -0.04 3.65 4.31 1r9tE1 LYS 152 H 0.01 0.17 0.09 -0.55 8.42 8.14 1r9tE1 LYS 152 HA 0.00 -0.03 0.50 -0.75 4.32 4.03 1r9tE1 LYS 152 HB2 -0.01 0.06 0.15 -0.04 1.87 2.03 1r9tE1 LYS 152 HB3 -0.02 -0.03 0.17 -0.04 1.79 1.88 1r9tE1 LYS 152 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.43 1r9tE1 LYS 152 HG3 -0.01 0.02 0.02 -0.04 1.46 1.45 1r9tE1 LYS 152 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.63 1r9tE1 LYS 152 HD3 -0.02 0.00 0.07 -0.04 1.68 1.69 1r9tE1 LYS 152 HE2 -0.03 0.07 0.06 -0.04 2.99 3.05 1r9tE1 LYS 152 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.90 1r9tE1 HIS 153 H 0.14 0.13 0.30 -0.55 8.41 8.43 1r9tE1 HIS 153 HA -0.07 0.14 0.48 -0.75 4.63 4.43 1r9tE1 HIS 153 HB2 -0.06 -0.01 -0.02 -0.04 3.26 3.14 1r9tE1 HIS 153 HB3 -0.04 -0.07 -0.04 -0.04 3.20 3.00 1r9tE1 HIS 153 HD2 -0.04 -0.10 -0.11 -0.04 6.97 6.67 1r9tE1 HIS 153 HE1 -0.06 -0.03 -0.01 -0.04 7.75 7.61 1r9tE1 ILE 154 H 0.03 0.13 0.06 -0.55 8.25 7.92 1r9tE1 ILE 154 HA 0.03 0.05 0.67 -0.75 4.18 4.18 1r9tE1 ILE 154 HB -0.04 0.23 -0.16 -0.04 1.89 1.88 1r9tE1 ILE 154 HG12 0.02 0.49 -1.22 -0.04 1.49 0.73 1r9tE1 ILE 154 HG13 -0.02 -0.04 -0.30 -0.04 1.21 0.81 1r9tE1 ILE 154 HG23 -0.02 -0.03 -0.12 -0.04 0.93 0.72 1r9tE1 ILE 154 HD13 0.01 -0.04 0.03 -0.04 0.88 0.84 1r9tE1 ARG 155 H 0.06 0.19 0.15 -0.55 8.46 8.31 1r9tE1 ARG 155 HA 0.06 0.06 0.22 -0.75 4.34 3.93 1r9tE1 ARG 155 HB2 0.03 0.08 0.14 -0.04 1.90 2.10 1r9tE1 ARG 155 HB3 0.22 -0.05 -0.05 -0.04 1.80 1.87 1r9tE1 ARG 155 HG2 0.13 0.00 -0.05 -0.04 1.67 1.71 1r9tE1 ARG 155 HG3 0.05 -0.07 -0.05 -0.04 1.67 1.56 1r9tE1 ARG 155 HD2 -0.03 -0.06 -0.17 -0.04 3.22 2.92 1r9tE1 ARG 155 HD3 -0.11 0.15 -0.02 -0.04 3.22 3.20 1r9tE1 LEU 156 H 0.10 0.33 0.32 -0.55 8.37 8.58 1r9tE1 LEU 156 HA 0.16 0.88 1.13 -0.75 4.35 5.76 1r9tE1 LEU 156 HB2 0.03 -0.18 -0.30 -0.04 1.64 1.15 1r9tE1 LEU 156 HB3 0.02 0.03 0.13 -0.04 1.64 1.77 1r9tE1 LEU 156 HG 0.05 0.32 0.11 -0.04 1.64 2.07 1r9tE1 LEU 156 HD13 0.07 -0.04 -0.21 -0.04 0.93 0.71 1r9tE1 LEU 156 HD23 -0.05 0.05 -0.23 -0.04 0.89 0.61 1r9tE1 SER 157 H -0.13 0.20 0.08 -0.55 8.46 8.06 1r9tE1 SER 157 HA -0.09 0.16 0.50 -0.75 4.49 4.30 1r9tE1 SER 157 HB2 -0.25 0.10 0.05 -0.04 3.95 3.81 1r9tE1 SER 157 HB3 -0.43 0.18 0.12 -0.04 3.93 3.76 1r9tE1 SER 158 H 0.06 0.26 0.16 -0.55 8.46 8.39 1r9tE1 SER 158 HA 0.03 0.07 0.49 -0.75 4.49 4.32 1r9tE1 SER 158 HB2 -0.00 0.04 0.02 -0.04 3.95 3.97 1r9tE1 SER 158 HB3 -0.05 -0.10 -0.24 -0.04 3.93 3.50 1r9tE1 ASP 159 H -0.06 -0.17 -1.40 -0.55 8.40 6.23 1r9tE1 ASP 159 HA -0.02 0.09 0.50 -0.75 4.63 4.45 1r9tE1 ASP 159 HB2 -0.11 -0.07 0.01 -0.04 2.71 2.50 1r9tE1 ASP 159 HB3 -0.07 0.03 0.06 -0.04 2.70 2.69 1r9tE1 GLU 160 H -0.06 0.09 0.21 -0.55 8.60 8.29 1r9tE1 GLU 160 HA -0.01 0.05 0.18 -0.75 4.29 3.75 1r9tE1 GLU 160 HB2 -0.04 -0.12 0.14 -0.04 2.09 2.03 1r9tE1 GLU 160 HB3 0.00 0.06 -0.16 -0.04 1.99 1.85 1r9tE1 GLU 160 HG2 -0.02 0.05 -0.00 -0.04 2.34 2.32 1r9tE1 GLU 160 HG3 -0.05 -0.01 0.02 -0.04 2.34 2.27 1r9tE1 LYS 161 H 0.02 0.17 -0.16 -0.55 8.42 7.89 1r9tE1 LYS 161 HA 0.06 0.05 0.45 -0.75 4.32 4.13 1r9tE1 LYS 161 HB2 0.05 0.02 -0.05 -0.04 1.87 1.85 1r9tE1 LYS 161 HB3 0.03 0.00 -0.15 -0.04 1.79 1.63 1r9tE1 LYS 161 HG2 0.03 0.02 -0.03 -0.04 1.46 1.44 1r9tE1 LYS 161 HG3 0.04 -0.06 -0.12 -0.04 1.46 1.28 1r9tE1 LYS 161 HD2 0.06 -0.02 -0.08 -0.04 1.69 1.60 1r9tE1 LYS 161 HD3 0.06 -0.05 0.01 -0.04 1.68 1.65 1r9tE1 LYS 161 HE2 0.04 -0.04 0.05 -0.04 2.99 3.00 1r9tE1 LYS 161 HE3 0.04 -0.09 -0.01 -0.04 2.99 2.89 1r9tE1 ARG 162 H 0.02 0.24 -0.26 -0.55 8.46 7.91 1r9tE1 ARG 162 HA 0.01 -0.07 0.01 -0.75 4.34 3.54 1r9tE1 ARG 162 HB2 0.01 0.21 0.19 -0.04 1.90 2.26 1r9tE1 ARG 162 HB3 -0.00 0.05 0.11 -0.04 1.80 1.92 1r9tE1 ARG 162 HG2 0.01 -0.05 0.03 -0.04 1.67 1.61 1r9tE1 ARG 162 HG3 0.00 -0.01 0.05 -0.04 1.67 1.67 1r9tE1 ARG 162 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.14 1r9tE1 ARG 162 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.16 1r9tE1 GLU 163 H 0.00 0.31 -0.19 -0.55 8.60 8.18 1r9tE1 GLU 163 HA -0.02 -0.08 0.37 -0.75 4.29 3.81 1r9tE1 GLU 163 HB2 -0.02 -0.07 0.02 -0.04 2.09 1.98 1r9tE1 GLU 163 HB3 -0.01 0.17 0.15 -0.04 1.99 2.26 1r9tE1 GLU 163 HG2 -0.02 -0.03 -0.03 -0.04 2.34 2.22 1r9tE1 GLU 163 HG3 -0.04 0.00 -0.25 -0.04 2.34 2.01 1r9tE1 LEU 164 H 0.02 0.78 0.36 -0.55 8.37 8.98 1r9tE1 LEU 164 HA -0.06 0.05 0.51 -0.75 4.35 4.10 1r9tE1 LEU 164 HB2 0.17 0.06 0.16 -0.04 1.64 1.98 1r9tE1 LEU 164 HB3 0.09 -0.21 0.13 -0.04 1.64 1.60 1r9tE1 LEU 164 HG -0.00 -0.01 -0.57 -0.04 1.64 1.01 1r9tE1 LEU 164 HD13 -0.13 0.00 -0.03 -0.04 0.93 0.73 1r9tE1 LEU 164 HD23 0.10 -0.00 -0.14 -0.04 0.89 0.80 1r9tE1 LEU 165 H 0.03 0.03 -0.31 -0.55 8.37 7.58 1r9tE1 LEU 165 HA 0.03 -0.01 0.45 -0.75 4.35 4.07 1r9tE1 LEU 165 HB2 0.02 -0.04 -0.40 -0.04 1.64 1.18 1r9tE1 LEU 165 HB3 0.01 0.07 -0.37 -0.04 1.64 1.31 1r9tE1 LEU 165 HG 0.02 -0.02 -0.18 -0.04 1.64 1.42 1r9tE1 LEU 165 HD13 0.02 -0.03 -0.31 -0.04 0.93 0.58 1r9tE1 LEU 165 HD23 0.04 0.01 -0.15 -0.04 0.89 0.75 1r9tE1 LYS 166 H -0.02 0.25 -0.83 -0.55 8.42 7.26 1r9tE1 LYS 166 HA -0.01 0.11 1.01 -0.75 4.32 4.68 1r9tE1 LYS 166 HB2 -0.01 0.26 0.13 -0.04 1.87 2.20 1r9tE1 LYS 166 HB3 -0.03 0.01 0.19 -0.04 1.79 1.93 1r9tE1 LYS 166 HG2 -0.02 -0.05 -0.04 -0.04 1.46 1.31 1r9tE1 LYS 166 HG3 -0.01 -0.02 0.08 -0.04 1.46 1.47 1r9tE1 LYS 166 HD2 -0.01 -0.05 -0.00 -0.04 1.69 1.59 1r9tE1 LYS 166 HD3 -0.01 0.04 -0.02 -0.04 1.68 1.65 1r9tE1 LYS 166 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.93 1r9tE1 LYS 166 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 1r9tE1 ARG 167 H -0.11 0.57 0.19 -0.55 8.46 8.57 1r9tE1 ARG 167 HA -0.07 0.25 1.22 -0.75 4.34 4.98 1r9tE1 ARG 167 HB2 -0.24 -0.01 0.25 -0.04 1.90 1.86 1r9tE1 ARG 167 HB3 -0.11 -0.02 0.16 -0.04 1.80 1.79 1r9tE1 ARG 167 HG2 -0.07 -0.06 0.01 -0.04 1.67 1.51 1r9tE1 ARG 167 HG3 -0.10 0.03 0.09 -0.04 1.67 1.66 1r9tE1 ARG 167 HD2 -0.06 -0.02 0.03 -0.04 3.22 3.12 1r9tE1 ARG 167 HD3 -0.05 0.01 0.00 -0.04 3.22 3.14 1r9tE1 TYR 168 H 0.01 -0.12 -0.72 -0.55 8.29 6.91 1r9tE1 TYR 168 HA -0.04 0.03 -0.32 -0.75 4.56 3.48 1r9tE1 TYR 168 HB2 -0.09 -0.06 -0.06 -0.04 3.06 2.81 1r9tE1 TYR 168 HB3 -0.06 -0.04 0.00 -0.04 2.98 2.84 1r9tE1 TYR 168 HD2 -0.15 -0.08 -0.05 -0.04 7.15 6.83 1r9tE1 TYR 168 HE2 -0.29 -0.06 0.01 -0.04 6.85 6.46 1r9tE1 ARG 169 H 0.04 0.07 -0.20 -0.55 8.46 7.81 1r9tE1 ARG 169 HA 0.02 0.06 0.48 -0.75 4.34 4.15 1r9tE1 ARG 169 HB2 0.02 -0.05 0.16 -0.04 1.90 2.00 1r9tE1 ARG 169 HB3 0.02 -0.04 0.02 -0.04 1.80 1.75 1r9tE1 ARG 169 HG2 0.07 -0.33 -0.72 -0.04 1.67 0.64 1r9tE1 ARG 169 HG3 0.06 0.21 -0.26 -0.04 1.67 1.64 1r9tE1 ARG 169 HD2 0.03 -0.03 -0.09 -0.04 3.22 3.09 1r9tE1 ARG 169 HD3 0.04 -0.03 -0.08 -0.04 3.22 3.10 1r9tE1 LEU 170 H 0.05 0.03 -0.16 -0.55 8.37 7.74 1r9tE1 LEU 170 HA 0.01 0.19 0.63 -0.75 4.35 4.44 1r9tE1 LEU 170 HB2 0.04 -0.01 -0.05 -0.04 1.64 1.57 1r9tE1 LEU 170 HB3 0.01 -0.05 -0.01 -0.04 1.64 1.55 1r9tE1 LEU 170 HG 0.08 -0.07 -0.32 -0.04 1.64 1.29 1r9tE1 LEU 170 HD13 -0.07 0.01 -0.13 -0.04 0.93 0.71 1r9tE1 LEU 170 HD23 -0.03 0.03 -0.04 -0.04 0.89 0.82 1r9tE1 LYS 171 H 0.01 0.29 0.08 -0.55 8.42 8.24 1r9tE1 LYS 171 HA 0.01 0.11 0.37 -0.75 4.32 4.06 1r9tE1 LYS 171 HB2 0.01 0.08 0.01 -0.04 1.87 1.92 1r9tE1 LYS 171 HB3 0.01 -0.13 0.03 -0.04 1.79 1.65 1r9tE1 LYS 171 HG2 0.01 0.03 0.09 -0.04 1.46 1.54 1r9tE1 LYS 171 HG3 0.01 0.10 -0.00 -0.04 1.46 1.52 1r9tE1 LYS 171 HD2 0.01 -0.06 0.01 -0.04 1.69 1.61 1r9tE1 LYS 171 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 1r9tE1 LYS 171 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1r9tE1 LYS 171 HE3 0.00 0.04 -0.00 -0.04 2.99 2.99 1r9tE1 GLU 172 H 0.01 0.18 0.04 -0.55 8.60 8.29 1r9tE1 GLU 172 HA 0.02 0.06 0.21 -0.75 4.29 3.83 1r9tE1 GLU 172 HB2 0.02 -0.02 0.11 -0.04 2.09 2.15 1r9tE1 GLU 172 HB3 0.02 0.02 0.04 -0.04 1.99 2.03 1r9tE1 GLU 172 HG2 0.03 0.02 -0.02 -0.04 2.34 2.33 1r9tE1 GLU 172 HG3 0.03 0.01 -0.02 -0.04 2.34 2.32 1r9tE1 SER 173 H 0.01 -0.00 -0.22 -0.55 8.46 7.70 1r9tE1 SER 173 HA 0.01 0.09 0.29 -0.75 4.49 4.13 1r9tE1 SER 173 HB2 0.00 0.04 -0.07 -0.04 3.95 3.88 1r9tE1 SER 173 HB3 0.01 -0.04 0.06 -0.04 3.93 3.92 1r9tE1 GLN 174 H 0.00 0.03 -0.13 -0.55 8.47 7.83 1r9tE1 GLN 174 HA -0.01 0.02 0.17 -0.75 4.36 3.79 1r9tE1 GLN 174 HB2 -0.01 -0.06 0.14 -0.04 2.15 2.19 1r9tE1 GLN 174 HB3 -0.01 0.01 0.15 -0.04 2.02 2.13 1r9tE1 GLN 174 HG2 -0.00 -0.03 0.02 -0.04 2.40 2.35 1r9tE1 GLN 174 HG3 0.00 -0.14 0.10 -0.04 2.39 2.31 1r9tE1 GLN 174 HE21 0.00 0.04 -0.02 -0.04 6.97 6.96 1r9tE1 GLN 174 HE22 0.00 -0.07 -0.01 -0.04 7.69 7.58 1r9tE1 LEU 175 H 0.01 0.24 -0.85 -0.55 8.37 7.23 1r9tE1 LEU 175 HA -0.02 0.36 1.54 -0.75 4.35 5.48 1r9tE1 LEU 175 HB2 0.02 -0.06 -0.09 -0.04 1.64 1.47 1r9tE1 LEU 175 HB3 0.02 0.16 0.19 -0.04 1.64 1.96 1r9tE1 LEU 175 HG 0.02 0.01 -0.11 -0.04 1.64 1.52 1r9tE1 LEU 175 HD13 0.05 -0.00 -0.10 -0.04 0.93 0.83 1r9tE1 LEU 175 HD23 -0.01 -0.04 -0.21 -0.04 0.89 0.59 1r9tE1 PRO 176 HA 0.01 -0.02 0.45 -0.51 4.44 4.36 1r9tE1 PRO 176 HB2 0.02 0.02 0.24 -0.04 2.28 2.53 1r9tE1 PRO 176 HB3 0.01 0.00 -0.00 -0.04 2.02 1.99 1r9tE1 PRO 176 HG2 0.01 -0.01 0.15 -0.04 2.03 2.14 1r9tE1 PRO 176 HG3 0.00 0.00 0.14 -0.04 2.03 2.14 1r9tE1 PRO 176 HD2 -0.00 0.16 0.38 -0.04 3.68 4.17 1r9tE1 PRO 176 HD3 -0.02 0.32 0.36 -0.04 3.65 4.26 1r9tE1 ARG 177 H 0.01 0.06 0.28 -0.55 8.46 8.26 1r9tE1 ARG 177 HA 0.02 0.36 0.55 -0.75 4.34 4.52 1r9tE1 ARG 177 HB2 0.01 -0.09 0.17 -0.04 1.90 1.95 1r9tE1 ARG 177 HB3 0.02 0.01 0.16 -0.04 1.80 1.95 1r9tE1 ARG 177 HG2 0.01 0.12 -0.24 -0.04 1.67 1.53 1r9tE1 ARG 177 HG3 0.01 -0.07 0.27 -0.04 1.67 1.84 1r9tE1 ARG 177 HD2 0.01 -0.12 0.06 -0.04 3.22 3.13 1r9tE1 ARG 177 HD3 0.01 -0.07 0.01 -0.04 3.22 3.13 1r9tE1 ILE 178 H 0.02 0.70 0.21 -0.55 8.25 8.63 1r9tE1 ILE 178 HA 0.02 0.10 0.10 -0.75 4.18 3.65 1r9tE1 ILE 178 HB 0.02 0.09 0.02 -0.04 1.89 1.99 1r9tE1 ILE 178 HG12 0.03 -0.94 0.18 -0.04 1.49 0.72 1r9tE1 ILE 178 HG13 0.03 0.13 0.10 -0.04 1.21 1.44 1r9tE1 ILE 178 HG23 0.03 -0.01 -0.44 -0.04 0.93 0.47 1r9tE1 ILE 178 HD13 0.07 0.00 0.03 -0.04 0.88 0.93 1r9tE1 GLN 179 H 0.02 0.18 0.10 -0.55 8.47 8.23 1r9tE1 GLN 179 HA 0.02 0.08 0.25 -0.75 4.36 3.95 1r9tE1 GLN 179 HB2 0.01 0.03 0.08 -0.04 2.15 2.24 1r9tE1 GLN 179 HB3 0.01 -0.00 -0.04 -0.04 2.02 1.95 1r9tE1 GLN 179 HG2 0.01 0.05 -0.17 -0.04 2.40 2.25 1r9tE1 GLN 179 HG3 0.01 0.08 -0.07 -0.04 2.39 2.37 1r9tE1 GLN 179 HE21 0.01 0.02 -0.02 -0.04 6.97 6.93 1r9tE1 GLN 179 HE22 0.00 0.05 -0.06 -0.04 7.69 7.64 1r9tE1 ARG 180 H 0.02 0.19 0.13 -0.55 8.46 8.24 1r9tE1 ARG 180 HA 0.03 0.07 -0.02 -0.75 4.34 3.67 1r9tE1 ARG 180 HB2 0.03 -0.07 0.12 -0.04 1.90 1.94 1r9tE1 ARG 180 HB3 0.03 0.03 0.13 -0.04 1.80 1.95 1r9tE1 ARG 180 HG2 0.04 0.11 0.01 -0.04 1.67 1.78 1r9tE1 ARG 180 HG3 0.04 -0.09 -0.09 -0.04 1.67 1.49 1r9tE1 ARG 180 HD2 0.04 -0.02 0.01 -0.04 3.22 3.21 1r9tE1 ARG 180 HD3 0.05 0.10 0.00 -0.04 3.22 3.32 1r9tE1 ALA 181 H 0.01 -0.04 -0.09 -0.55 8.40 7.74 1r9tE1 ALA 181 HA -0.00 0.16 0.24 -0.75 4.34 3.98 1r9tE1 ALA 181 HB3 -0.00 -0.01 -0.11 -0.04 1.41 1.24 1r9tE1 ASP 182 H 0.00 0.61 -0.49 -0.55 8.40 7.97 1r9tE1 ASP 182 HA -0.02 0.16 0.53 -0.75 4.63 4.54 1r9tE1 ASP 182 HB2 0.00 -0.03 0.10 -0.04 2.71 2.74 1r9tE1 ASP 182 HB3 0.01 0.08 0.23 -0.04 2.70 2.99 1r9tE1 PRO 183 HA -0.12 0.09 0.37 -0.51 4.44 4.26 1r9tE1 PRO 183 HB2 -0.10 0.03 -0.21 -0.04 2.28 1.95 1r9tE1 PRO 183 HB3 -0.11 0.06 0.12 -0.04 2.02 2.06 1r9tE1 PRO 183 HG2 -0.05 -0.02 -0.01 -0.04 2.03 1.91 1r9tE1 PRO 183 HG3 -0.06 0.07 0.08 -0.04 2.03 2.07 1r9tE1 PRO 183 HD2 -0.04 -0.01 0.28 -0.04 3.68 3.88 1r9tE1 PRO 183 HD3 -0.06 0.20 0.28 -0.04 3.65 4.02 1r9tE1 VAL 184 H -0.06 0.15 -0.17 -0.55 8.24 7.61 1r9tE1 VAL 184 HA -0.26 0.10 0.56 -0.75 4.13 3.77 1r9tE1 VAL 184 HB -0.17 -0.04 0.05 -0.04 2.12 1.92 1r9tE1 VAL 184 HG13 -0.85 0.04 -0.05 -0.04 0.97 0.08 1r9tE1 VAL 184 HG23 -0.26 -0.00 -0.15 -0.04 0.95 0.50 1r9tE1 ALA 185 H 0.01 0.00 0.14 -0.55 8.40 8.00 1r9tE1 ALA 185 HA 0.05 0.05 0.67 -0.75 4.34 4.35 1r9tE1 ALA 185 HB3 0.03 -0.02 0.05 -0.04 1.41 1.44 1r9tE1 LEU 186 H -0.05 0.08 -0.89 -0.55 8.37 6.96 1r9tE1 LEU 186 HA 0.04 0.26 1.05 -0.75 4.35 4.95 1r9tE1 LEU 186 HB2 -0.29 0.05 -0.08 -0.04 1.64 1.27 1r9tE1 LEU 186 HB3 -0.38 -0.02 -0.03 -0.04 1.64 1.16 1r9tE1 LEU 186 HG -0.04 -0.04 -0.58 -0.04 1.64 0.95 1r9tE1 LEU 186 HD13 -0.11 -0.05 -0.13 -0.04 0.93 0.60 1r9tE1 LEU 186 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.78 1r9tE1 TYR 187 H 0.05 0.15 -0.23 -0.55 8.29 7.70 1r9tE1 TYR 187 HA 0.10 0.14 -0.25 -0.75 4.56 3.79 1r9tE1 TYR 187 HB2 -0.10 0.01 0.09 -0.04 3.06 3.02 1r9tE1 TYR 187 HB3 -0.08 -0.00 0.23 -0.04 2.98 3.08 1r9tE1 TYR 187 HD2 -0.04 0.04 -0.08 -0.04 7.15 7.02 1r9tE1 TYR 187 HE2 -0.05 -0.03 0.03 -0.04 6.85 6.77 1r9tE1 LEU 188 H 0.15 0.13 -0.98 -0.55 8.37 7.12 1r9tE1 LEU 188 HA 0.14 0.34 0.92 -0.75 4.35 5.00 1r9tE1 LEU 188 HB2 0.08 -0.06 -0.03 -0.04 1.64 1.59 1r9tE1 LEU 188 HB3 0.05 -0.01 0.02 -0.04 1.64 1.66 1r9tE1 LEU 188 HG 0.06 -0.07 -0.21 -0.04 1.64 1.38 1r9tE1 LEU 188 HD13 0.06 0.00 -0.16 -0.04 0.93 0.79 1r9tE1 LEU 188 HD23 0.38 0.00 -0.25 -0.04 0.89 0.98 1r9tE1 GLY 189 H 0.14 0.13 -0.22 -0.55 8.43 7.93 1r9tE1 GLY 189 HA2 0.11 0.12 0.15 -0.51 4.01 3.89 1r9tE1 GLY 189 HA3 0.06 0.06 0.31 -0.51 4.01 3.93 1r9tE1 LEU 190 H 0.06 0.37 0.13 -0.55 8.37 8.39 1r9tE1 LEU 190 HA 0.03 0.14 -1.02 -0.75 4.35 2.75 1r9tE1 LEU 190 HB2 0.05 0.02 0.09 -0.04 1.64 1.76 1r9tE1 LEU 190 HB3 0.04 0.07 0.03 -0.04 1.64 1.74 1r9tE1 LEU 190 HG 0.05 -0.03 0.05 -0.04 1.64 1.67 1r9tE1 LEU 190 HD13 0.05 -0.02 -0.13 -0.04 0.93 0.78 1r9tE1 LEU 190 HD23 0.04 -0.03 -0.40 -0.04 0.89 0.45 1r9tE1 LYS 191 H 0.04 0.04 0.06 -0.55 8.42 8.01 1r9tE1 LYS 191 HA 0.05 0.47 -0.34 -0.75 4.32 3.74 1r9tE1 LYS 191 HB2 0.04 0.02 0.01 -0.04 1.87 1.90 1r9tE1 LYS 191 HB3 0.04 -0.05 0.17 -0.04 1.79 1.92 1r9tE1 LYS 191 HG2 0.04 -0.03 0.08 -0.04 1.46 1.51 1r9tE1 LYS 191 HG3 0.04 0.10 0.10 -0.04 1.46 1.66 1r9tE1 LYS 191 HD2 0.04 -0.02 0.02 -0.04 1.69 1.69 1r9tE1 LYS 191 HD3 0.04 0.04 0.01 -0.04 1.68 1.73 1r9tE1 LYS 191 HE2 0.03 0.06 -0.05 -0.04 2.99 2.98 1r9tE1 LYS 191 HE3 0.04 -0.07 -0.02 -0.04 2.99 2.90 1r9tE1 ARG 192 H 0.04 0.17 -0.05 -0.55 8.46 8.07 1r9tE1 ARG 192 HA 0.03 0.09 0.08 -0.75 4.34 3.79 1r9tE1 ARG 192 HB2 0.03 0.19 0.12 -0.04 1.90 2.19 1r9tE1 ARG 192 HB3 0.03 -0.05 0.15 -0.04 1.80 1.89 1r9tE1 ARG 192 HG2 0.03 -0.02 0.06 -0.04 1.67 1.70 1r9tE1 ARG 192 HG3 0.03 0.02 -0.18 -0.04 1.67 1.50 1r9tE1 ARG 192 HD2 0.02 -0.00 0.03 -0.04 3.22 3.23 1r9tE1 ARG 192 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 1r9tE1 GLY 193 H 0.04 0.22 -0.02 -0.55 8.43 8.12 1r9tE1 GLY 193 HA2 0.04 0.04 0.16 -0.51 4.01 3.73 1r9tE1 GLY 193 HA3 0.04 0.16 0.49 -0.51 4.01 4.20 1r9tE1 GLU 194 H 0.05 0.22 0.07 -0.55 8.60 8.39 1r9tE1 GLU 194 HA 0.07 0.15 0.33 -0.75 4.29 4.10 1r9tE1 GLU 194 HB2 0.05 0.10 0.18 -0.04 2.09 2.38 1r9tE1 GLU 194 HB3 0.06 0.05 -0.01 -0.04 1.99 2.05 1r9tE1 GLU 194 HG2 0.08 0.04 -0.09 -0.04 2.34 2.33 1r9tE1 GLU 194 HG3 0.05 -0.06 -0.03 -0.04 2.34 2.26 1r9tE1 VAL 195 H 0.08 0.22 0.22 -0.55 8.24 8.22 1r9tE1 VAL 195 HA 0.06 0.69 2.59 -0.75 4.13 6.71 1r9tE1 VAL 195 HB 0.09 -0.11 0.11 -0.04 2.12 2.16 1r9tE1 VAL 195 HG13 0.12 -0.01 -0.39 -0.04 0.97 0.64 1r9tE1 VAL 195 HG23 0.07 -0.01 -0.25 -0.04 0.95 0.72 1r9tE1 VAL 196 H 0.03 0.33 0.33 -0.55 8.24 8.38 1r9tE1 VAL 196 HA 0.02 0.49 2.12 -0.75 4.13 6.01 1r9tE1 VAL 196 HB -0.08 0.05 -0.13 -0.04 2.12 1.92 1r9tE1 VAL 196 HG13 0.06 -0.02 -0.16 -0.04 0.97 0.81 1r9tE1 VAL 196 HG23 -0.05 -0.06 -0.06 -0.04 0.95 0.74 1r9tE1 LYS 197 H -0.07 0.46 0.36 -0.55 8.42 8.62 1r9tE1 LYS 197 HA -0.36 0.27 1.01 -0.75 4.32 4.49 1r9tE1 LYS 197 HB2 -0.44 -0.02 -0.10 -0.04 1.87 1.27 1r9tE1 LYS 197 HB3 -0.19 0.04 -0.02 -0.04 1.79 1.58 1r9tE1 LYS 197 HG2 -0.31 0.01 -0.47 -0.04 1.46 0.64 1r9tE1 LYS 197 HG3 -0.83 0.03 -0.06 -0.04 1.46 0.56 1r9tE1 LYS 197 HD2 -0.24 -0.01 -0.12 -0.04 1.69 1.28 1r9tE1 LYS 197 HD3 -0.18 -0.02 -0.16 -0.04 1.68 1.28 1r9tE1 LYS 197 HE2 -0.34 -0.01 -0.12 -0.04 2.99 2.48 1r9tE1 LYS 197 HE3 -0.23 0.01 -0.09 -0.04 2.99 2.63 1r9tE1 ILE 198 H -0.35 0.33 0.33 -0.55 8.25 8.01 1r9tE1 ILE 198 HA -0.17 0.29 0.76 -0.75 4.18 4.31 1r9tE1 ILE 198 HB -0.25 -0.07 -0.02 -0.04 1.89 1.51 1r9tE1 ILE 198 HG12 -0.39 -0.00 -0.50 -0.04 1.49 0.56 1r9tE1 ILE 198 HG13 -0.23 0.05 -0.27 -0.04 1.21 0.71 1r9tE1 ILE 198 HG23 -0.29 0.01 -0.47 -0.04 0.93 0.14 1r9tE1 ILE 198 HD13 -0.28 -0.02 -0.24 -0.04 0.88 0.30 1r9tE1 ILE 199 H -0.08 0.44 0.16 -0.55 8.25 8.22 1r9tE1 ILE 199 HA -0.15 0.26 0.15 -0.75 4.18 3.69 1r9tE1 ILE 199 HB -0.06 0.12 0.25 -0.04 1.89 2.16 1r9tE1 ILE 199 HG12 -0.13 0.03 -0.30 -0.04 1.49 1.04 1r9tE1 ILE 199 HG13 -0.15 -0.25 -0.12 -0.04 1.21 0.64 1r9tE1 ILE 199 HG23 -0.04 -0.03 -0.10 -0.04 0.93 0.72 1r9tE1 ILE 199 HD13 -0.08 0.01 -0.09 -0.04 0.88 0.68 1r9tE1 ARG 200 H -0.09 0.64 0.48 -0.55 8.46 8.93 1r9tE1 ARG 200 HA -0.02 0.19 0.99 -0.75 4.34 4.75 1r9tE1 ARG 200 HB2 0.01 0.06 0.08 -0.04 1.90 2.02 1r9tE1 ARG 200 HB3 -0.01 -0.04 -0.00 -0.04 1.80 1.70 1r9tE1 ARG 200 HG2 0.01 -0.01 0.03 -0.04 1.67 1.66 1r9tE1 ARG 200 HG3 0.12 0.10 -0.08 -0.04 1.67 1.77 1r9tE1 ARG 200 HD2 0.05 -0.01 -0.03 -0.04 3.22 3.20 1r9tE1 ARG 200 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 1r9tE1 LYS 201 H -0.00 0.10 0.19 -0.55 8.42 8.15 1r9tE1 LYS 201 HA 0.01 0.25 0.61 -0.75 4.32 4.44 1r9tE1 LYS 201 HB2 -0.01 -0.01 0.15 -0.04 1.87 1.96 1r9tE1 LYS 201 HB3 0.00 -0.06 0.14 -0.04 1.79 1.83 1r9tE1 LYS 201 HG2 -0.01 0.01 0.06 -0.04 1.46 1.48 1r9tE1 LYS 201 HG3 -0.01 -0.04 0.07 -0.04 1.46 1.44 1r9tE1 LYS 201 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.65 1r9tE1 LYS 201 HD3 -0.00 0.03 -0.00 -0.04 1.68 1.67 1r9tE1 LYS 201 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1r9tE1 LYS 201 HE3 -0.02 0.03 0.01 -0.04 2.99 2.97 1r9tE1 SER 202 H 0.02 0.30 -0.02 -0.55 8.46 8.22 1r9tE1 SER 202 HA 0.02 0.06 -0.01 -0.75 4.49 3.80 1r9tE1 SER 202 HB2 0.08 0.12 -0.16 -0.04 3.95 3.95 1r9tE1 SER 202 HB3 0.03 0.28 0.24 -0.04 3.93 4.45 1r9tE1 GLU 203 H 0.00 0.16 -0.01 -0.55 8.60 8.20 1r9tE1 GLU 203 HA -0.00 0.01 0.38 -0.75 4.29 3.93 1r9tE1 GLU 203 HB2 -0.01 0.03 0.05 -0.04 2.09 2.13 1r9tE1 GLU 203 HB3 -0.00 -0.01 0.07 -0.04 1.99 2.01 1r9tE1 GLU 203 HG2 -0.00 -0.09 -0.13 -0.04 2.34 2.07 1r9tE1 GLU 203 HG3 -0.01 0.07 -0.53 -0.04 2.34 1.83 1r9tE1 THR 204 H 0.00 0.12 -0.91 -0.55 8.28 6.95 1r9tE1 THR 204 HA -0.01 0.32 1.48 -0.75 4.39 5.43 1r9tE1 THR 204 HB -0.02 -0.05 0.05 -0.04 4.32 4.26 1r9tE1 THR 204 HG23 -0.02 0.03 -0.26 -0.04 1.22 0.93 1r9tE1 SER 205 H 0.01 0.62 0.02 -0.55 8.46 8.57 1r9tE1 SER 205 HA 0.01 0.03 0.41 -0.75 4.49 4.18 1r9tE1 SER 205 HB2 0.02 0.00 -0.01 -0.04 3.95 3.92 1r9tE1 SER 205 HB3 0.00 0.05 -0.19 -0.04 3.93 3.74 1r9tE1 GLY 206 H 0.02 0.13 0.13 -0.55 8.43 8.17 1r9tE1 GLY 206 HA2 0.02 0.20 -0.44 -0.51 4.01 3.27 1r9tE1 GLY 206 HA3 0.01 0.00 0.32 -0.51 4.01 3.83 1r9tE1 ARG 207 H 0.05 0.39 -0.08 -0.55 8.46 8.27 1r9tE1 ARG 207 HA 0.03 0.23 0.87 -0.75 4.34 4.72 1r9tE1 ARG 207 HB2 0.04 -0.08 0.01 -0.04 1.90 1.83 1r9tE1 ARG 207 HB3 0.03 0.04 -0.12 -0.04 1.80 1.71 1r9tE1 ARG 207 HG2 0.01 0.06 -0.18 -0.04 1.67 1.52 1r9tE1 ARG 207 HG3 0.01 -0.06 -0.12 -0.04 1.67 1.47 1r9tE1 ARG 207 HD2 0.01 0.01 -0.09 -0.04 3.22 3.10 1r9tE1 ARG 207 HD3 -0.00 0.04 -0.08 -0.04 3.22 3.14 1r9tE1 TYR 208 H 0.05 0.47 0.25 -0.55 8.29 8.51 1r9tE1 TYR 208 HA 0.02 0.08 0.50 -0.75 4.56 4.41 1r9tE1 TYR 208 HB2 0.02 0.08 0.16 -0.04 3.06 3.27 1r9tE1 TYR 208 HB3 0.01 0.01 -0.16 -0.04 2.98 2.80 1r9tE1 TYR 208 HD2 0.02 -0.00 -0.03 -0.04 7.15 7.10 1r9tE1 TYR 208 HE2 0.01 0.00 -0.03 -0.04 6.85 6.79 1r9tE1 ALA 209 H -0.29 0.20 0.14 -0.55 8.40 7.89 1r9tE1 ALA 209 HA -0.28 0.20 0.30 -0.75 4.34 3.80 1r9tE1 ALA 209 HB3 0.02 0.00 0.05 -0.04 1.41 1.45 1r9tE1 SER 210 H -0.34 1.03 0.57 -0.55 8.46 9.17 1r9tE1 SER 210 HA -0.09 0.32 1.38 -0.75 4.49 5.36 1r9tE1 SER 210 HB2 -0.32 -0.02 -0.06 -0.04 3.95 3.51 1r9tE1 SER 210 HB3 -0.19 -0.00 0.05 -0.04 3.93 3.74 1r9tE1 TYR 211 H 0.22 0.29 0.11 -0.55 8.29 8.35 1r9tE1 TYR 211 HA -0.07 0.34 1.56 -0.75 4.56 5.64 1r9tE1 TYR 211 HB2 0.01 -0.04 0.14 -0.04 3.06 3.14 1r9tE1 TYR 211 HB3 0.00 0.06 -0.02 -0.04 2.98 2.98 1r9tE1 TYR 211 HD2 -0.01 -0.17 -0.31 -0.04 7.15 6.63 1r9tE1 TYR 211 HE2 0.02 0.06 -0.12 -0.04 6.85 6.77 1r9tE1 ARG 212 H -0.01 0.15 0.04 -0.55 8.46 8.08 1r9tE1 ARG 212 HA 0.04 0.53 1.07 -0.75 4.34 5.23 1r9tE1 ARG 212 HB2 0.00 -0.20 -0.56 -0.04 1.90 1.10 1r9tE1 ARG 212 HB3 0.01 0.06 -0.58 -0.04 1.80 1.25 1r9tE1 ARG 212 HG2 -0.01 0.04 -0.22 -0.04 1.67 1.44 1r9tE1 ARG 212 HG3 -0.06 -0.07 -0.10 -0.04 1.67 1.40 1r9tE1 ARG 212 HD2 -0.05 -0.09 -0.06 -0.04 3.22 2.97 1r9tE1 ARG 212 HD3 -0.00 -0.15 0.02 -0.04 3.22 3.05 1r9tE1 ILE 213 H 0.03 0.56 0.28 -0.55 8.25 8.58 1r9tE1 ILE 213 HA 0.05 0.17 0.88 -0.75 4.18 4.52 1r9tE1 ILE 213 HB 0.05 -0.01 -0.19 -0.04 1.89 1.70 1r9tE1 ILE 213 HG12 0.04 0.00 -0.17 -0.04 1.49 1.32 1r9tE1 ILE 213 HG13 0.04 0.12 -0.39 -0.04 1.21 0.93 1r9tE1 ILE 213 HG23 0.03 0.08 -0.18 -0.04 0.93 0.82 1r9tE1 ILE 213 HD13 0.05 0.15 -0.33 -0.04 0.88 0.70 1r9tE1 CYS 214 H 0.04 0.40 0.29 -0.55 8.50 8.68 1r9tE1 CYS 214 HA 0.03 0.36 0.79 -0.75 4.58 5.01 1r9tE1 CYS 214 HB2 0.03 -0.10 -0.30 -0.04 2.97 2.57 1r9tE1 CYS 214 HB3 0.04 0.09 0.09 -0.04 2.97 3.14 1r9tE1 MET 215 H 0.03 0.07 0.07 -0.55 8.47 8.09 1r9tE1 MET 215 HA 0.03 0.27 0.95 -0.75 4.52 5.01 1r9tE1 MET 215 HB2 0.02 0.24 0.10 -0.04 2.15 2.48 1r9tE1 MET 215 HB3 0.02 -0.09 0.11 -0.04 2.03 2.03 1r9tE1 MET 215 HG2 0.02 0.01 -0.08 -0.04 2.63 2.54 1r9tE1 MET 215 HG3 0.02 0.11 -0.13 -0.04 2.56 2.52 1r9tE1 MET 215 HE3 0.01 -0.03 -0.00 -0.04 2.10 2.04