============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 2 1.000 9.563 -26.989 24.203 -99.200 -91.000 HIS 4 0.900 14.123 -28.565 33.940 -99.200 -91.000 TYR 10 0.840 30.699 -29.165 29.688 -99.200 -91.000 TRP 33 1.040 23.837 -9.977 17.972 -99.200 -91.000 TRP6 33 1.020 22.457 -10.786 16.249 -99.200 -91.000 PHE 42 1.000 18.810 -20.553 16.648 -99.200 -91.000 TRP 47 1.040 7.205 -24.119 17.995 -99.200 -91.000 TRP6 47 1.020 7.527 -22.574 19.736 -99.200 -91.000 TYR 55 0.840 16.883 -27.447 5.104 -99.200 -91.000 HIS 69 0.900 23.611 -24.023 24.735 -99.200 -91.000 TYR 79 0.840 26.618 -22.882 41.113 -99.200 -91.000 PHE 86 1.000 23.501 -7.379 50.277 -99.200 -91.000 HIS 108 0.900 23.337 -9.194 38.524 -99.200 -91.000 HIS 112 0.900 16.238 -9.536 39.033 -99.200 -91.000 TRP 126 1.040 15.976 -11.440 24.802 -99.200 -91.000 TRP6 126 1.020 13.904 -12.045 23.908 -99.200 -91.000 TYR 130 0.840 17.677 -7.589 22.015 -99.200 -91.000 PHE 143 1.000 18.458 -13.589 13.386 -99.200 -91.000 TYR 159 0.840 39.327 -19.060 27.284 -99.200 -91.000 PHE 173 1.000 28.547 -28.039 26.073 -99.200 -91.000 HIS 181 0.900 23.971 -24.859 18.313 -99.200 -91.000 PHE 185 1.000 21.243 -22.818 12.986 -99.200 -91.000 TYR 196 0.840 13.527 -22.482 -1.934 -99.200 -91.000 HIS 209 0.900 13.588 -0.585 -12.559 -99.200 -91.000 PHE 212 1.000 20.009 1.810 -11.824 -99.200 -91.000 HIS 214 0.900 25.066 -8.534 -10.629 -99.200 -91.000 PHE 219 1.000 25.690 6.723 -3.141 -99.200 -91.000 PHE 228 1.000 34.353 -5.453 -2.435 -99.200 -91.000 PHE 239 1.000 30.550 -7.545 -6.726 -99.200 -91.000 TYR 241 0.840 34.519 2.164 -8.036 -99.200 -91.000 HIS 253 0.900 9.156 19.866 -6.488 -99.200 -91.000 HIS 262 0.900 -5.233 23.519 12.895 -99.200 -91.000 HIS 264 0.900 -0.706 26.880 10.880 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o9iA1 MET 1 HA 0.04 -0.07 0.18 -0.75 4.52 3.92 1o9iA1 MET 1 HB2 -0.01 -0.02 0.04 -0.04 2.15 2.11 1o9iA1 MET 1 HB3 -0.03 -0.03 -0.06 -0.04 2.03 1.88 1o9iA1 MET 1 HG2 0.06 0.14 -0.04 -0.04 2.63 2.75 1o9iA1 MET 1 HG3 0.06 -0.04 0.07 -0.04 2.56 2.61 1o9iA1 MET 1 HE3 0.02 0.00 -0.07 -0.04 2.10 2.01 1o9iA1 PHE 2 H 0.28 0.12 0.12 -0.55 8.34 8.30 1o9iA1 PHE 2 HA 0.07 0.21 0.95 -0.75 4.62 5.10 1o9iA1 PHE 2 HB2 0.07 -0.05 -0.02 -0.04 3.15 3.11 1o9iA1 PHE 2 HB3 0.08 0.04 0.02 -0.04 3.06 3.16 1o9iA1 PHE 2 HD2 0.10 -0.03 -0.03 -0.04 7.28 7.28 1o9iA1 PHE 2 HE2 0.24 -0.02 -0.05 -0.04 7.38 7.51 1o9iA1 PHE 2 HZ 0.34 -0.02 -0.06 -0.04 7.32 7.54 1o9iA1 LYS 3 H 0.20 0.28 0.20 -0.55 8.42 8.54 1o9iA1 LYS 3 HA 0.14 0.14 0.70 -0.75 4.32 4.55 1o9iA1 LYS 3 HB2 0.08 -0.01 -0.02 -0.04 1.87 1.88 1o9iA1 LYS 3 HB3 0.07 0.01 0.02 -0.04 1.79 1.85 1o9iA1 LYS 3 HG2 0.07 0.01 -0.46 -0.04 1.46 1.03 1o9iA1 LYS 3 HG3 0.04 -0.01 -0.09 -0.04 1.46 1.36 1o9iA1 LYS 3 HD2 0.08 0.07 0.16 -0.04 1.69 1.96 1o9iA1 LYS 3 HD3 0.05 -0.00 -0.02 -0.04 1.68 1.66 1o9iA1 LYS 3 HE2 0.05 -0.00 0.04 -0.04 2.99 3.04 1o9iA1 LYS 3 HE3 0.05 -0.01 0.04 -0.04 2.99 3.02 1o9iA1 HIS 4 H 0.16 0.22 0.14 -0.55 8.41 8.39 1o9iA1 HIS 4 HA 0.06 0.18 0.91 -0.75 4.63 5.03 1o9iA1 HIS 4 HB2 0.04 0.01 -0.15 -0.04 3.26 3.13 1o9iA1 HIS 4 HB3 0.03 -0.03 0.03 -0.04 3.20 3.19 1o9iA1 HIS 4 HD2 0.02 -0.02 -0.01 -0.04 6.97 6.92 1o9iA1 HIS 4 HE1 0.01 -0.05 -0.21 -0.04 7.75 7.45 1o9iA1 THR 5 H -0.35 0.26 0.16 -0.55 8.28 7.80 1o9iA1 THR 5 HA -0.18 0.17 0.86 -0.75 4.39 4.49 1o9iA1 THR 5 HB -0.08 0.04 0.03 -0.04 4.32 4.27 1o9iA1 THR 5 HG23 -0.09 0.06 0.00 -0.04 1.22 1.15 1o9iA1 ARG 6 H -0.12 0.14 0.09 -0.55 8.46 8.02 1o9iA1 ARG 6 HA -0.02 0.12 0.37 -0.75 4.34 4.05 1o9iA1 ARG 6 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.90 1o9iA1 ARG 6 HB3 0.02 0.02 0.02 -0.04 1.80 1.82 1o9iA1 ARG 6 HG2 0.07 -0.03 -0.03 -0.04 1.67 1.65 1o9iA1 ARG 6 HG3 0.04 0.01 0.01 -0.04 1.67 1.69 1o9iA1 ARG 6 HD2 0.18 0.03 0.00 -0.04 3.22 3.39 1o9iA1 ARG 6 HD3 0.13 0.01 -0.04 -0.04 3.22 3.28 1o9iA1 LYS 7 H -0.09 -0.04 -0.32 -0.55 8.42 7.42 1o9iA1 LYS 7 HA -0.02 0.01 0.45 -0.75 4.32 4.01 1o9iA1 LYS 7 HB2 -0.04 -0.03 0.00 -0.04 1.87 1.76 1o9iA1 LYS 7 HB3 -0.03 0.12 -0.06 -0.04 1.79 1.78 1o9iA1 LYS 7 HG2 -0.02 0.00 -0.02 -0.04 1.46 1.38 1o9iA1 LYS 7 HG3 -0.03 0.00 0.00 -0.04 1.46 1.39 1o9iA1 LYS 7 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.61 1o9iA1 LYS 7 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 1o9iA1 LYS 7 HE2 -0.02 0.07 -0.05 -0.04 2.99 2.95 1o9iA1 LYS 7 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.91 1o9iA1 LEU 8 H -0.01 0.05 0.12 -0.55 8.37 7.99 1o9iA1 LEU 8 HA 0.03 0.12 0.48 -0.75 4.35 4.23 1o9iA1 LEU 8 HB2 -0.02 -0.07 -0.08 -0.04 1.64 1.43 1o9iA1 LEU 8 HB3 0.03 0.03 0.04 -0.04 1.64 1.70 1o9iA1 LEU 8 HG 0.03 0.04 0.07 -0.04 1.64 1.74 1o9iA1 LEU 8 HD13 0.05 -0.00 0.00 -0.04 0.93 0.94 1o9iA1 LEU 8 HD23 0.06 0.01 -0.04 -0.04 0.89 0.88 1o9iA1 GLN 9 H 0.08 0.14 0.15 -0.55 8.47 8.29 1o9iA1 GLN 9 HA 0.05 0.08 0.41 -0.75 4.36 4.15 1o9iA1 GLN 9 HB2 0.17 -0.00 0.14 -0.04 2.15 2.41 1o9iA1 GLN 9 HB3 0.20 -0.03 0.05 -0.04 2.02 2.19 1o9iA1 GLN 9 HG2 0.16 0.01 -0.14 -0.04 2.40 2.38 1o9iA1 GLN 9 HG3 0.17 0.01 0.05 -0.04 2.39 2.58 1o9iA1 GLN 9 HE21 0.34 -0.02 -0.01 -0.04 6.97 7.25 1o9iA1 GLN 9 HE22 0.29 0.00 -0.01 -0.04 7.69 7.94 1o9iA1 TYR 10 H -0.00 0.19 -0.10 -0.55 8.29 7.83 1o9iA1 TYR 10 HA -0.28 0.14 0.55 -0.75 4.56 4.21 1o9iA1 TYR 10 HB2 -1.46 0.04 -0.20 -0.04 3.06 1.40 1o9iA1 TYR 10 HB3 -0.80 0.02 -0.05 -0.04 2.98 2.10 1o9iA1 TYR 10 HD2 -0.35 0.14 0.02 -0.04 7.15 6.91 1o9iA1 TYR 10 HE2 -0.04 0.02 -0.09 -0.04 6.85 6.70 1o9iA1 ASN 11 H -1.11 0.12 0.07 -0.55 8.53 7.07 1o9iA1 ASN 11 HA -0.19 -0.00 0.39 -0.75 4.76 4.21 1o9iA1 ASN 11 HB2 -0.35 0.00 0.06 -0.04 2.88 2.55 1o9iA1 ASN 11 HB3 -0.18 0.00 0.04 -0.04 2.79 2.61 1o9iA1 ASN 11 HD21 -0.31 0.03 0.02 -0.04 7.03 6.72 1o9iA1 ASN 11 HD22 -0.34 -0.00 0.02 -0.04 7.74 7.37 1o9iA1 ALA 12 H -0.02 0.12 0.09 -0.55 8.40 8.04 1o9iA1 ALA 12 HA 0.05 0.14 0.68 -0.75 4.34 4.46 1o9iA1 ALA 12 HB3 0.09 0.04 0.15 -0.04 1.41 1.64 1o9iA1 LYS 13 H -0.07 0.18 -0.05 -0.55 8.42 7.92 1o9iA1 LYS 13 HA -0.36 0.28 0.93 -0.75 4.32 4.42 1o9iA1 LYS 13 HB2 -0.31 -0.03 -0.10 -0.04 1.87 1.39 1o9iA1 LYS 13 HB3 -0.23 -0.08 0.06 -0.04 1.79 1.50 1o9iA1 LYS 13 HG2 -0.43 0.18 -0.22 -0.04 1.46 0.95 1o9iA1 LYS 13 HG3 -1.48 0.05 0.02 -0.04 1.46 0.01 1o9iA1 LYS 13 HD2 -0.30 -0.02 -0.03 -0.04 1.69 1.29 1o9iA1 LYS 13 HD3 -0.21 -0.07 -0.05 -0.04 1.68 1.31 1o9iA1 LYS 13 HE2 -0.11 -0.04 -0.02 -0.04 2.99 2.78 1o9iA1 LYS 13 HE3 -0.18 0.02 -0.04 -0.04 2.99 2.75 1o9iA1 PRO 14 HA -0.06 -0.16 0.48 -0.51 4.44 4.18 1o9iA1 PRO 14 HB2 -0.03 0.11 0.04 -0.04 2.28 2.35 1o9iA1 PRO 14 HB3 -0.01 -0.00 0.03 -0.04 2.02 1.99 1o9iA1 PRO 14 HG2 -0.06 0.07 -0.24 -0.04 2.03 1.75 1o9iA1 PRO 14 HG3 0.03 0.09 -0.13 -0.04 2.03 1.98 1o9iA1 PRO 14 HD2 -0.51 0.12 0.15 -0.04 3.68 3.40 1o9iA1 PRO 14 HD3 -0.04 0.23 0.15 -0.04 3.65 3.94 1o9iA1 ASP 15 H -0.05 -0.15 0.20 -0.55 8.40 7.86 1o9iA1 ASP 15 HA -0.07 0.17 0.63 -0.75 4.63 4.61 1o9iA1 ASP 15 HB2 -0.03 -0.10 0.18 -0.04 2.71 2.71 1o9iA1 ASP 15 HB3 -0.03 0.10 0.07 -0.04 2.70 2.80 1o9iA1 ARG 16 H -0.03 0.05 -0.01 -0.55 8.46 7.92 1o9iA1 ARG 16 HA -0.01 0.22 0.64 -0.75 4.34 4.42 1o9iA1 ARG 16 HB2 -0.00 0.05 0.13 -0.04 1.90 2.03 1o9iA1 ARG 16 HB3 -0.01 0.05 -0.08 -0.04 1.80 1.72 1o9iA1 ARG 16 HG2 -0.02 -0.26 -0.01 -0.04 1.67 1.34 1o9iA1 ARG 16 HG3 -0.01 0.22 -0.13 -0.04 1.67 1.70 1o9iA1 ARG 16 HD2 -0.01 0.07 -0.01 -0.04 3.22 3.23 1o9iA1 ARG 16 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.10 1o9iA1 SER 17 H 0.01 0.11 0.12 -0.55 8.46 8.16 1o9iA1 SER 17 HA 0.03 0.10 0.54 -0.75 4.49 4.40 1o9iA1 SER 17 HB2 0.03 0.23 0.08 -0.04 3.95 4.25 1o9iA1 SER 17 HB3 0.03 -0.01 0.10 -0.04 3.93 4.01 1o9iA1 ASP 18 H 0.02 0.54 0.19 -0.55 8.40 8.61 1o9iA1 ASP 18 HA 0.02 0.09 0.49 -0.75 4.63 4.47 1o9iA1 ASP 18 HB2 0.01 0.21 0.01 -0.04 2.71 2.90 1o9iA1 ASP 18 HB3 0.01 -0.04 0.14 -0.04 2.70 2.77 1o9iA1 PRO 19 HA 0.03 0.11 0.41 -0.51 4.44 4.48 1o9iA1 PRO 19 HB2 0.08 0.03 0.03 -0.04 2.28 2.38 1o9iA1 PRO 19 HB3 0.05 0.11 0.12 -0.04 2.02 2.25 1o9iA1 PRO 19 HG2 0.05 0.03 0.04 -0.04 2.03 2.10 1o9iA1 PRO 19 HG3 0.05 0.08 0.08 -0.04 2.03 2.20 1o9iA1 PRO 19 HD2 0.03 0.06 0.19 -0.04 3.68 3.92 1o9iA1 PRO 19 HD3 0.03 0.25 0.10 -0.04 3.65 4.00 1o9iA1 ILE 20 H 0.04 0.11 -0.19 -0.55 8.25 7.66 1o9iA1 ILE 20 HA 0.06 0.21 0.60 -0.75 4.18 4.30 1o9iA1 ILE 20 HB 0.03 -0.05 0.08 -0.04 1.89 1.91 1o9iA1 ILE 20 HG12 0.04 -0.08 0.04 -0.04 1.49 1.44 1o9iA1 ILE 20 HG13 0.03 0.03 0.02 -0.04 1.21 1.24 1o9iA1 ILE 20 HG23 0.03 0.04 -0.05 -0.04 0.93 0.91 1o9iA1 ILE 20 HD13 0.04 0.06 -0.14 -0.04 0.88 0.81 1o9iA1 MET 21 H 0.03 0.10 -0.11 -0.55 8.47 7.95 1o9iA1 MET 21 HA 0.04 0.09 0.56 -0.75 4.52 4.45 1o9iA1 MET 21 HB2 0.02 0.01 0.13 -0.04 2.15 2.27 1o9iA1 MET 21 HB3 0.02 0.13 0.10 -0.04 2.03 2.25 1o9iA1 MET 21 HG2 0.01 -0.05 -0.03 -0.04 2.63 2.52 1o9iA1 MET 21 HG3 0.03 -0.04 -0.10 -0.04 2.56 2.41 1o9iA1 MET 21 HE3 0.02 -0.01 -0.07 -0.04 2.10 2.00 1o9iA1 ALA 22 H 0.04 0.43 -0.19 -0.55 8.40 8.14 1o9iA1 ALA 22 HA 0.04 0.01 0.43 -0.75 4.34 4.06 1o9iA1 ALA 22 HB3 -0.02 0.05 0.02 -0.04 1.41 1.41 1o9iA1 ARG 23 H 0.12 0.41 -0.29 -0.55 8.46 8.15 1o9iA1 ARG 23 HA 0.20 -0.02 0.44 -0.75 4.34 4.21 1o9iA1 ARG 23 HB2 0.13 -0.07 0.21 -0.04 1.90 2.13 1o9iA1 ARG 23 HB3 0.08 0.19 0.23 -0.04 1.80 2.26 1o9iA1 ARG 23 HG2 0.04 -0.07 -0.12 -0.04 1.67 1.48 1o9iA1 ARG 23 HG3 -0.00 -0.08 0.14 -0.04 1.67 1.69 1o9iA1 ARG 23 HD2 0.02 -0.15 -0.10 -0.04 3.22 2.95 1o9iA1 ARG 23 HD3 0.03 0.14 0.08 -0.04 3.22 3.44 1o9iA1 ARG 24 H 0.06 0.49 -0.08 -0.55 8.46 8.38 1o9iA1 ARG 24 HA 0.05 0.02 0.53 -0.75 4.34 4.18 1o9iA1 ARG 24 HB2 0.04 0.09 0.16 -0.04 1.90 2.16 1o9iA1 ARG 24 HB3 0.04 -0.07 0.04 -0.04 1.80 1.77 1o9iA1 ARG 24 HG2 0.04 -0.04 0.06 -0.04 1.67 1.69 1o9iA1 ARG 24 HG3 0.04 0.19 0.09 -0.04 1.67 1.95 1o9iA1 ARG 24 HD2 0.03 0.01 0.03 -0.04 3.22 3.24 1o9iA1 ARG 24 HD3 0.03 -0.03 0.01 -0.04 3.22 3.19 1o9iA1 LEU 25 H 0.06 0.65 -0.19 -0.55 8.37 8.34 1o9iA1 LEU 25 HA 0.06 -0.03 0.41 -0.75 4.35 4.03 1o9iA1 LEU 25 HB2 0.05 0.17 0.13 -0.04 1.64 1.95 1o9iA1 LEU 25 HB3 0.05 -0.07 0.07 -0.04 1.64 1.65 1o9iA1 LEU 25 HG 0.05 0.04 -0.00 -0.04 1.64 1.68 1o9iA1 LEU 25 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.81 1o9iA1 LEU 25 HD23 0.05 -0.02 -0.00 -0.04 0.89 0.88 1o9iA1 GLN 26 H 0.08 0.45 -0.52 -0.55 8.47 7.94 1o9iA1 GLN 26 HA 0.07 0.02 0.48 -0.75 4.36 4.17 1o9iA1 GLN 26 HB2 0.06 0.23 -0.07 -0.04 2.15 2.33 1o9iA1 GLN 26 HB3 0.06 0.14 -0.17 -0.04 2.02 2.01 1o9iA1 GLN 26 HG2 0.18 0.21 0.05 -0.04 2.40 2.80 1o9iA1 GLN 26 HG3 0.07 -0.05 -0.04 -0.04 2.39 2.33 1o9iA1 GLN 26 HE21 0.03 0.44 0.06 -0.04 6.97 7.46 1o9iA1 GLN 26 HE22 0.06 0.22 0.13 -0.04 7.69 8.06 1o9iA1 GLU 27 H 0.06 0.64 -0.26 -0.55 8.60 8.49 1o9iA1 GLU 27 HA 0.06 -0.07 0.53 -0.75 4.29 4.06 1o9iA1 GLU 27 HB2 0.05 0.10 0.21 -0.04 2.09 2.41 1o9iA1 GLU 27 HB3 0.06 0.07 0.10 -0.04 1.99 2.17 1o9iA1 GLU 27 HG2 0.06 0.06 -0.00 -0.04 2.34 2.42 1o9iA1 GLU 27 HG3 0.07 -0.08 -0.09 -0.04 2.34 2.20 1o9iA1 SER 28 H 0.07 0.33 -0.18 -0.55 8.46 8.13 1o9iA1 SER 28 HA 0.08 0.02 0.46 -0.75 4.49 4.30 1o9iA1 SER 28 HB2 0.06 0.19 0.12 -0.04 3.95 4.27 1o9iA1 SER 28 HB3 0.07 -0.05 0.09 -0.04 3.93 4.00 1o9iA1 LEU 29 H 0.06 0.29 -0.36 -0.55 8.37 7.81 1o9iA1 LEU 29 HA 0.02 0.03 0.81 -0.75 4.35 4.45 1o9iA1 LEU 29 HB2 0.03 -0.02 0.01 -0.04 1.64 1.62 1o9iA1 LEU 29 HB3 0.04 0.07 0.19 -0.04 1.64 1.91 1o9iA1 LEU 29 HG -0.01 0.03 -0.11 -0.04 1.64 1.50 1o9iA1 LEU 29 HD13 -0.04 -0.02 0.07 -0.04 0.93 0.89 1o9iA1 LEU 29 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 1o9iA1 GLY 30 H 0.09 0.71 0.11 -0.55 8.43 8.79 1o9iA1 GLY 30 HA2 0.19 0.12 0.60 -0.51 4.01 4.41 1o9iA1 GLY 30 HA3 0.17 0.04 -0.19 -0.51 4.01 3.52 1o9iA1 GLY 31 H 0.13 0.29 -0.17 -0.55 8.43 8.14 1o9iA1 GLY 31 HA2 0.05 0.05 0.54 -0.51 4.01 4.14 1o9iA1 GLY 31 HA3 0.03 0.08 0.42 -0.51 4.01 4.03 1o9iA1 GLN 32 H -0.38 0.12 0.16 -0.55 8.47 7.83 1o9iA1 GLN 32 HA -2.49 0.08 0.39 -0.75 4.36 1.59 1o9iA1 GLN 32 HB2 -0.69 0.01 0.15 -0.04 2.15 1.58 1o9iA1 GLN 32 HB3 -0.48 -0.07 0.13 -0.04 2.02 1.56 1o9iA1 GLN 32 HG2 -1.82 0.05 -0.22 -0.04 2.40 0.37 1o9iA1 GLN 32 HG3 -0.88 0.03 0.02 -0.04 2.39 1.52 1o9iA1 GLN 32 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 1o9iA1 GLN 32 HE22 -0.23 0.03 -0.02 -0.04 7.69 7.43 1o9iA1 TRP 33 H -0.04 0.04 -0.20 -0.55 7.97 7.22 1o9iA1 TRP 33 HA -0.05 0.26 0.91 -0.75 4.62 4.98 1o9iA1 TRP 33 HB2 -0.05 -0.03 -0.05 -0.04 3.23 3.06 1o9iA1 TRP 33 HB3 -0.04 0.03 0.12 -0.04 3.23 3.30 1o9iA1 TRP 33 HD1 -0.06 -0.02 -0.05 -0.04 7.22 7.05 1o9iA1 TRP 33 HE1 -0.04 -0.00 -0.04 -0.04 10.20 10.08 1o9iA1 TRP 33 HE3 -0.11 0.01 0.09 -0.04 7.59 7.53 1o9iA1 TRP 33 HZ2 0.01 -0.02 -0.04 -0.04 7.44 7.35 1o9iA1 TRP 33 HZ3 -0.62 -0.00 -0.00 -0.04 7.13 6.47 1o9iA1 TRP 33 HH2 0.02 -0.02 -0.03 -0.04 7.19 7.12 1o9iA1 GLY 34 H 0.09 0.42 -0.44 -0.55 8.43 7.96 1o9iA1 GLY 34 HA2 0.13 0.07 0.37 -0.51 4.01 4.06 1o9iA1 GLY 34 HA3 0.11 0.09 0.18 -0.51 4.01 3.89 1o9iA1 GLU 35 H 0.07 0.86 0.33 -0.55 8.60 9.31 1o9iA1 GLU 35 HA 0.08 0.02 0.37 -0.75 4.29 4.01 1o9iA1 GLU 35 HB2 0.04 0.00 0.14 -0.04 2.09 2.23 1o9iA1 GLU 35 HB3 0.09 0.00 0.09 -0.04 1.99 2.13 1o9iA1 GLU 35 HG2 0.10 0.00 0.16 -0.04 2.34 2.56 1o9iA1 GLU 35 HG3 0.15 0.00 -0.07 -0.04 2.34 2.38 1o9iA1 THR 36 H -0.07 0.34 -0.12 -0.55 8.28 7.87 1o9iA1 THR 36 HA -0.28 0.03 0.45 -0.75 4.39 3.83 1o9iA1 THR 36 HB -0.84 0.07 0.06 -0.04 4.32 3.57 1o9iA1 THR 36 HG23 -1.39 -0.02 -0.06 -0.04 1.22 -0.29 1o9iA1 THR 37 H 0.21 0.21 -0.38 -0.55 8.28 7.78 1o9iA1 THR 37 HA 0.56 -0.01 0.32 -0.75 4.39 4.50 1o9iA1 THR 37 HB 0.19 0.17 -0.09 -0.04 4.32 4.55 1o9iA1 THR 37 HG23 0.15 0.00 -0.08 -0.04 1.22 1.25 1o9iA1 GLY 38 H -0.01 0.43 -0.25 -0.55 8.43 8.06 1o9iA1 GLY 38 HA2 -0.70 0.01 0.41 -0.51 4.01 3.22 1o9iA1 GLY 38 HA3 -0.31 0.05 0.26 -0.51 4.01 3.50 1o9iA1 MET 39 H -0.15 0.66 -0.08 -0.55 8.47 8.35 1o9iA1 MET 39 HA -0.12 0.02 0.50 -0.75 4.52 4.17 1o9iA1 MET 39 HB2 -0.10 0.00 -0.03 -0.04 2.15 1.97 1o9iA1 MET 39 HB3 -0.17 0.00 0.18 -0.04 2.03 2.00 1o9iA1 MET 39 HG2 -0.14 0.00 -0.30 -0.04 2.63 2.15 1o9iA1 MET 39 HG3 -0.11 0.00 0.00 -0.04 2.56 2.41 1o9iA1 MET 39 HE3 -0.24 -0.01 -0.01 -0.04 2.10 1.80 1o9iA1 MET 40 H -0.10 0.67 -0.12 -0.55 8.47 8.37 1o9iA1 MET 40 HA -0.06 0.03 0.37 -0.75 4.52 4.10 1o9iA1 MET 40 HB2 0.21 0.09 0.06 -0.04 2.15 2.47 1o9iA1 MET 40 HB3 0.16 -0.05 0.00 -0.04 2.03 2.10 1o9iA1 MET 40 HG2 -0.26 0.13 0.05 -0.04 2.63 2.50 1o9iA1 MET 40 HG3 -0.16 -0.04 -0.05 -0.04 2.56 2.28 1o9iA1 MET 40 HE3 0.14 -0.01 -0.02 -0.04 2.10 2.17 1o9iA1 SER 41 H -0.07 0.59 -0.19 -0.55 8.46 8.24 1o9iA1 SER 41 HA 0.03 0.02 0.44 -0.75 4.49 4.23 1o9iA1 SER 41 HB2 -0.17 0.07 0.21 -0.04 3.95 4.02 1o9iA1 SER 41 HB3 0.23 -0.03 0.08 -0.04 3.93 4.18 1o9iA1 PHE 42 H -0.31 0.73 -0.00 -0.55 8.34 8.21 1o9iA1 PHE 42 HA -0.04 -0.01 0.45 -0.75 4.62 4.26 1o9iA1 PHE 42 HB2 -0.03 0.02 0.15 -0.04 3.15 3.24 1o9iA1 PHE 42 HB3 0.00 0.02 0.14 -0.04 3.06 3.18 1o9iA1 PHE 42 HD2 0.00 -0.04 -0.23 -0.04 7.28 6.97 1o9iA1 PHE 42 HE2 0.03 -0.03 -0.02 -0.04 7.38 7.32 1o9iA1 PHE 42 HZ 0.12 0.01 0.01 -0.04 7.32 7.42 1o9iA1 LEU 43 H -0.14 0.59 -0.05 -0.55 8.37 8.22 1o9iA1 LEU 43 HA -0.58 0.03 0.51 -0.75 4.35 3.55 1o9iA1 LEU 43 HB2 -0.48 0.09 0.11 -0.04 1.64 1.32 1o9iA1 LEU 43 HB3 -1.80 -0.03 -0.03 -0.04 1.64 -0.27 1o9iA1 LEU 43 HG -0.17 0.08 0.08 -0.04 1.64 1.59 1o9iA1 LEU 43 HD13 -0.10 -0.01 -0.09 -0.04 0.93 0.69 1o9iA1 LEU 43 HD23 -0.11 -0.01 -0.05 -0.04 0.89 0.68 1o9iA1 SER 44 H -0.16 0.56 -0.18 -0.55 8.46 8.14 1o9iA1 SER 44 HA 0.24 0.02 0.40 -0.75 4.49 4.41 1o9iA1 SER 44 HB2 0.15 -0.07 0.04 -0.04 3.95 4.03 1o9iA1 SER 44 HB3 0.13 0.03 0.12 -0.04 3.93 4.17 1o9iA1 GLN 45 H 0.01 0.69 -0.11 -0.55 8.47 8.51 1o9iA1 GLN 45 HA 0.04 -0.08 0.41 -0.75 4.36 3.98 1o9iA1 GLN 45 HB2 0.06 0.14 0.15 -0.04 2.15 2.46 1o9iA1 GLN 45 HB3 0.03 -0.14 -0.04 -0.04 2.02 1.83 1o9iA1 GLN 45 HG2 0.01 -0.29 0.10 -0.04 2.40 2.18 1o9iA1 GLN 45 HG3 0.04 0.27 0.24 -0.04 2.39 2.90 1o9iA1 GLN 45 HE21 0.30 -0.06 -0.01 -0.04 6.97 7.15 1o9iA1 GLN 45 HE22 0.04 0.53 0.16 -0.04 7.69 8.38 1o9iA1 GLY 46 H -0.09 0.61 -0.25 -0.55 8.43 8.16 1o9iA1 GLY 46 HA2 0.02 -0.07 0.48 -0.51 4.01 3.93 1o9iA1 GLY 46 HA3 -0.10 0.06 0.31 -0.51 4.01 3.77 1o9iA1 TRP 47 H -0.07 0.66 -0.09 -0.55 7.97 7.92 1o9iA1 TRP 47 HA 0.04 0.02 0.44 -0.75 4.62 4.37 1o9iA1 TRP 47 HB2 0.06 0.07 0.10 -0.04 3.23 3.42 1o9iA1 TRP 47 HB3 0.04 -0.06 0.00 -0.04 3.23 3.18 1o9iA1 TRP 47 HD1 0.05 0.00 -0.03 -0.04 7.22 7.20 1o9iA1 TRP 47 HE1 0.08 0.01 -0.03 -0.04 10.20 10.22 1o9iA1 TRP 47 HE3 0.06 -0.00 -0.12 -0.04 7.59 7.50 1o9iA1 TRP 47 HZ2 0.44 0.00 -0.05 -0.04 7.44 7.78 1o9iA1 TRP 47 HZ3 0.06 -0.03 -0.09 -0.04 7.13 7.02 1o9iA1 TRP 47 HH2 0.08 -0.03 -0.07 -0.04 7.19 7.13 1o9iA1 ALA 48 H 0.18 0.35 -0.37 -0.55 8.40 8.02 1o9iA1 ALA 48 HA 0.13 0.07 0.54 -0.75 4.34 4.32 1o9iA1 ALA 48 HB3 0.09 -0.03 0.06 -0.04 1.41 1.48 1o9iA1 SER 49 H 0.10 0.37 -0.30 -0.55 8.46 8.08 1o9iA1 SER 49 HA 0.06 -0.03 0.49 -0.75 4.49 4.26 1o9iA1 SER 49 HB2 0.07 0.02 0.06 -0.04 3.95 4.06 1o9iA1 SER 49 HB3 0.08 0.15 0.13 -0.04 3.93 4.25 1o9iA1 THR 50 H 0.05 0.07 0.20 -0.55 8.28 8.06 1o9iA1 THR 50 HA 0.05 0.24 0.80 -0.75 4.39 4.73 1o9iA1 THR 50 HB 0.04 -0.01 0.20 -0.04 4.32 4.50 1o9iA1 THR 50 HG23 0.04 0.06 -0.05 -0.04 1.22 1.23 1o9iA1 GLY 51 H 0.07 -0.00 -0.10 -0.55 8.43 7.85 1o9iA1 GLY 51 HA2 0.07 0.24 0.75 -0.51 4.01 4.56 1o9iA1 GLY 51 HA3 0.10 -0.09 0.39 -0.51 4.01 3.90 1o9iA1 ALA 52 H 0.14 0.10 0.14 -0.55 8.40 8.23 1o9iA1 ALA 52 HA 0.00 0.10 0.32 -0.75 4.34 4.01 1o9iA1 ALA 52 HB3 -0.03 0.01 0.14 -0.04 1.41 1.49 1o9iA1 GLU 53 H -0.04 0.20 0.22 -0.55 8.60 8.44 1o9iA1 GLU 53 HA -0.00 0.12 0.48 -0.75 4.29 4.14 1o9iA1 GLU 53 HB2 -0.04 -0.02 0.16 -0.04 2.09 2.15 1o9iA1 GLU 53 HB3 -0.02 0.03 0.03 -0.04 1.99 1.99 1o9iA1 GLU 53 HG2 0.00 0.06 0.08 -0.04 2.34 2.44 1o9iA1 GLU 53 HG3 -0.00 0.03 0.05 -0.04 2.34 2.38 1o9iA1 LYS 54 H -0.20 0.08 -0.17 -0.55 8.42 7.58 1o9iA1 LYS 54 HA -0.13 0.11 0.42 -0.75 4.32 3.96 1o9iA1 LYS 54 HB2 -0.26 0.03 0.09 -0.04 1.87 1.69 1o9iA1 LYS 54 HB3 -0.81 -0.05 0.03 -0.04 1.79 0.92 1o9iA1 LYS 54 HG2 -0.23 0.01 -0.20 -0.04 1.46 1.00 1o9iA1 LYS 54 HG3 -0.13 0.03 0.03 -0.04 1.46 1.35 1o9iA1 LYS 54 HD2 -0.13 0.01 -0.00 -0.04 1.69 1.53 1o9iA1 LYS 54 HD3 -0.25 -0.01 -0.03 -0.04 1.68 1.35 1o9iA1 LYS 54 HE2 0.07 -0.00 -0.05 -0.04 2.99 2.97 1o9iA1 LYS 54 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 1o9iA1 TYR 55 H -0.33 0.17 -0.30 -0.55 8.29 7.28 1o9iA1 TYR 55 HA 0.03 0.14 0.67 -0.75 4.56 4.65 1o9iA1 TYR 55 HB2 0.04 0.05 0.02 -0.04 3.06 3.13 1o9iA1 TYR 55 HB3 0.05 0.01 0.02 -0.04 2.98 3.02 1o9iA1 TYR 55 HD2 0.05 0.01 -0.04 -0.04 7.15 7.14 1o9iA1 TYR 55 HE2 0.05 0.03 -0.02 -0.04 6.85 6.87 1o9iA1 LYS 56 H 0.07 0.46 0.00 -0.55 8.42 8.40 1o9iA1 LYS 56 HA 0.08 0.06 0.43 -0.75 4.32 4.14 1o9iA1 LYS 56 HB2 0.07 -0.02 -0.02 -0.04 1.87 1.86 1o9iA1 LYS 56 HB3 0.04 -0.05 0.11 -0.04 1.79 1.85 1o9iA1 LYS 56 HG2 0.06 -0.07 -0.11 -0.04 1.46 1.30 1o9iA1 LYS 56 HG3 0.08 0.20 0.16 -0.04 1.46 1.86 1o9iA1 LYS 56 HD2 0.07 0.04 -0.10 -0.04 1.69 1.66 1o9iA1 LYS 56 HD3 0.05 -0.11 -0.05 -0.04 1.68 1.53 1o9iA1 LYS 56 HE2 0.08 -0.07 0.01 -0.04 2.99 2.96 1o9iA1 LYS 56 HE3 0.11 -0.11 -0.02 -0.04 2.99 2.93 1o9iA1 ASP 57 H 0.02 0.62 -0.10 -0.55 8.40 8.38 1o9iA1 ASP 57 HA 0.02 0.05 0.37 -0.75 4.63 4.32 1o9iA1 ASP 57 HB2 0.00 -0.01 0.10 -0.04 2.71 2.76 1o9iA1 ASP 57 HB3 -0.01 0.11 0.11 -0.04 2.70 2.87 1o9iA1 LEU 58 H 0.04 0.33 -0.28 -0.55 8.37 7.91 1o9iA1 LEU 58 HA -0.01 0.00 0.42 -0.75 4.35 4.01 1o9iA1 LEU 58 HB2 0.05 0.14 0.20 -0.04 1.64 1.99 1o9iA1 LEU 58 HB3 0.13 0.06 0.17 -0.04 1.64 1.96 1o9iA1 LEU 58 HG -0.05 -0.04 -0.17 -0.04 1.64 1.35 1o9iA1 LEU 58 HD13 -0.11 -0.01 0.04 -0.04 0.93 0.81 1o9iA1 LEU 58 HD23 0.07 -0.02 -0.09 -0.04 0.89 0.81 1o9iA1 LEU 59 H 0.07 0.57 -0.24 -0.55 8.37 8.23 1o9iA1 LEU 59 HA 0.04 -0.03 0.50 -0.75 4.35 4.11 1o9iA1 LEU 59 HB2 0.03 0.15 0.20 -0.04 1.64 1.98 1o9iA1 LEU 59 HB3 0.02 0.16 0.09 -0.04 1.64 1.87 1o9iA1 LEU 59 HG 0.09 0.08 0.06 -0.04 1.64 1.83 1o9iA1 LEU 59 HD13 0.05 -0.04 -0.19 -0.04 0.93 0.70 1o9iA1 LEU 59 HD23 -0.06 -0.02 0.01 -0.04 0.89 0.77 1o9iA1 LEU 60 H 0.01 0.51 -0.05 -0.55 8.37 8.30 1o9iA1 LEU 60 HA -0.06 0.02 0.50 -0.75 4.35 4.05 1o9iA1 LEU 60 HB2 0.01 0.04 0.15 -0.04 1.64 1.80 1o9iA1 LEU 60 HB3 0.00 -0.01 0.05 -0.04 1.64 1.64 1o9iA1 LEU 60 HG -0.03 0.07 0.07 -0.04 1.64 1.72 1o9iA1 LEU 60 HD13 0.10 0.01 -0.09 -0.04 0.93 0.90 1o9iA1 LEU 60 HD23 -0.26 -0.01 -0.04 -0.04 0.89 0.54 1o9iA1 ASP 61 H 0.01 0.73 -0.09 -0.55 8.40 8.50 1o9iA1 ASP 61 HA 0.02 0.01 0.39 -0.75 4.63 4.30 1o9iA1 ASP 61 HB2 -0.02 0.14 0.20 -0.04 2.71 2.99 1o9iA1 ASP 61 HB3 -0.01 -0.08 -0.03 -0.04 2.70 2.55 1o9iA1 THR 62 H -0.02 0.59 -0.18 -0.55 8.28 8.12 1o9iA1 THR 62 HA -0.09 0.01 0.45 -0.75 4.39 4.01 1o9iA1 THR 62 HB -0.08 0.05 0.11 -0.04 4.32 4.35 1o9iA1 THR 62 HG23 -0.57 -0.03 -0.01 -0.04 1.22 0.57 1o9iA1 GLY 63 H 0.11 0.76 -0.04 -0.55 8.43 8.71 1o9iA1 GLY 63 HA2 0.16 0.01 0.49 -0.51 4.01 4.16 1o9iA1 GLY 63 HA3 0.05 0.07 0.31 -0.51 4.01 3.93 1o9iA1 THR 64 H 0.07 0.54 -0.30 -0.55 8.28 8.04 1o9iA1 THR 64 HA 0.14 0.01 0.52 -0.75 4.39 4.30 1o9iA1 THR 64 HB 0.10 0.15 0.20 -0.04 4.32 4.73 1o9iA1 THR 64 HG23 0.22 -0.03 0.01 -0.04 1.22 1.38 1o9iA1 GLU 65 H 0.03 0.55 -0.05 -0.55 8.60 8.59 1o9iA1 GLU 65 HA 0.00 0.00 0.50 -0.75 4.29 4.04 1o9iA1 GLU 65 HB2 0.04 0.08 0.16 -0.04 2.09 2.34 1o9iA1 GLU 65 HB3 -0.00 0.12 0.14 -0.04 1.99 2.21 1o9iA1 GLU 65 HG2 -0.33 -0.07 -0.12 -0.04 2.34 1.77 1o9iA1 GLU 65 HG3 0.07 -0.03 0.08 -0.04 2.34 2.42 1o9iA1 GLU 66 H -0.01 0.60 -0.21 -0.55 8.60 8.43 1o9iA1 GLU 66 HA -0.25 -0.03 0.45 -0.75 4.29 3.71 1o9iA1 GLU 66 HB2 -0.03 0.14 0.11 -0.04 2.09 2.27 1o9iA1 GLU 66 HB3 -0.01 -0.01 0.13 -0.04 1.99 2.05 1o9iA1 GLU 66 HG2 0.19 0.35 0.00 -0.04 2.34 2.84 1o9iA1 GLU 66 HG3 0.03 -0.09 -0.23 -0.04 2.34 2.00 1o9iA1 MET 67 H -0.03 0.47 -0.30 -0.55 8.47 8.06 1o9iA1 MET 67 HA -0.05 -0.01 0.48 -0.75 4.52 4.18 1o9iA1 MET 67 HB2 0.01 0.21 0.15 -0.04 2.15 2.48 1o9iA1 MET 67 HB3 -0.05 0.00 0.04 -0.04 2.03 1.99 1o9iA1 MET 67 HG2 -0.13 -0.08 0.05 -0.04 2.63 2.42 1o9iA1 MET 67 HG3 -0.05 0.27 0.18 -0.04 2.56 2.92 1o9iA1 MET 67 HE3 -0.33 -0.02 -0.03 -0.04 2.10 1.68 1o9iA1 ALA 68 H -0.01 0.43 -0.16 -0.55 8.40 8.12 1o9iA1 ALA 68 HA 0.10 0.04 0.56 -0.75 4.34 4.28 1o9iA1 ALA 68 HB3 0.11 0.03 0.17 -0.04 1.41 1.68 1o9iA1 HIS 69 H -0.01 0.38 -0.20 -0.55 8.41 8.04 1o9iA1 HIS 69 HA 0.11 0.02 0.63 -0.75 4.63 4.63 1o9iA1 HIS 69 HB2 0.09 0.12 0.20 -0.04 3.26 3.64 1o9iA1 HIS 69 HB3 0.10 -0.05 0.09 -0.04 3.20 3.29 1o9iA1 HIS 69 HD2 0.20 -0.09 -0.19 -0.04 6.97 6.84 1o9iA1 HIS 69 HE1 0.09 -0.02 -0.06 -0.04 7.75 7.71 1o9iA1 VAL 70 H 0.07 0.66 0.02 -0.55 8.24 8.44 1o9iA1 VAL 70 HA 0.03 -0.02 0.51 -0.75 4.13 3.90 1o9iA1 VAL 70 HB -0.03 0.18 0.20 -0.04 2.12 2.43 1o9iA1 VAL 70 HG13 -0.08 -0.01 -0.09 -0.04 0.97 0.75 1o9iA1 VAL 70 HG23 -0.08 0.03 -0.08 -0.04 0.95 0.79 1o9iA1 GLU 71 H 0.05 0.54 -0.20 -0.55 8.60 8.45 1o9iA1 GLU 71 HA 0.02 0.01 0.47 -0.75 4.29 4.04 1o9iA1 GLU 71 HB2 0.06 0.03 0.13 -0.04 2.09 2.27 1o9iA1 GLU 71 HB3 0.09 0.15 0.21 -0.04 1.99 2.40 1o9iA1 GLU 71 HG2 0.08 -0.03 -0.22 -0.04 2.34 2.12 1o9iA1 GLU 71 HG3 0.06 -0.04 0.02 -0.04 2.34 2.34 1o9iA1 MET 72 H 0.12 0.53 -0.10 -0.55 8.47 8.47 1o9iA1 MET 72 HA 0.08 0.01 0.53 -0.75 4.52 4.39 1o9iA1 MET 72 HB2 0.14 0.07 0.25 -0.04 2.15 2.57 1o9iA1 MET 72 HB3 0.10 -0.04 0.01 -0.04 2.03 2.06 1o9iA1 MET 72 HG2 0.08 0.07 0.06 -0.04 2.63 2.80 1o9iA1 MET 72 HG3 0.12 0.06 0.16 -0.04 2.56 2.85 1o9iA1 MET 72 HE3 0.13 0.05 -0.08 -0.04 2.10 2.16 1o9iA1 ILE 73 H 0.08 0.70 -0.03 -0.55 8.25 8.45 1o9iA1 ILE 73 HA 0.06 -0.01 0.46 -0.75 4.18 3.94 1o9iA1 ILE 73 HB 0.04 0.09 0.13 -0.04 1.89 2.11 1o9iA1 ILE 73 HG12 0.09 0.26 0.10 -0.04 1.49 1.90 1o9iA1 ILE 73 HG13 0.07 -0.02 -0.07 -0.04 1.21 1.15 1o9iA1 ILE 73 HG23 0.05 -0.04 -0.09 -0.04 0.93 0.81 1o9iA1 ILE 73 HD13 0.06 -0.02 -0.03 -0.04 0.88 0.84 1o9iA1 SER 74 H 0.02 0.64 -0.11 -0.55 8.46 8.47 1o9iA1 SER 74 HA -0.01 -0.03 0.38 -0.75 4.49 4.07 1o9iA1 SER 74 HB2 -0.01 0.12 0.17 -0.04 3.95 4.18 1o9iA1 SER 74 HB3 -0.03 -0.06 0.04 -0.04 3.93 3.84 1o9iA1 THR 75 H 0.02 0.53 -0.22 -0.55 8.28 8.06 1o9iA1 THR 75 HA -0.07 -0.01 0.51 -0.75 4.39 4.07 1o9iA1 THR 75 HB 0.06 0.12 0.28 -0.04 4.32 4.75 1o9iA1 THR 75 HG23 0.06 -0.01 -0.02 -0.04 1.22 1.21 1o9iA1 MET 76 H 0.08 0.64 0.05 -0.55 8.47 8.68 1o9iA1 MET 76 HA 0.21 0.10 0.47 -0.75 4.52 4.55 1o9iA1 MET 76 HB2 0.09 0.02 0.11 -0.04 2.15 2.32 1o9iA1 MET 76 HB3 0.07 0.07 0.18 -0.04 2.03 2.30 1o9iA1 MET 76 HG2 0.06 -0.03 -0.08 -0.04 2.63 2.53 1o9iA1 MET 76 HG3 0.06 -0.02 -0.30 -0.04 2.56 2.26 1o9iA1 MET 76 HE3 0.03 -0.00 -0.37 -0.04 2.10 1.72 1o9iA1 ILE 77 H 0.03 0.67 -0.12 -0.55 8.25 8.28 1o9iA1 ILE 77 HA -0.00 -0.06 0.48 -0.75 4.18 3.85 1o9iA1 ILE 77 HB -0.02 0.15 0.14 -0.04 1.89 2.12 1o9iA1 ILE 77 HG12 0.03 0.01 0.05 -0.04 1.49 1.54 1o9iA1 ILE 77 HG13 0.03 0.04 0.04 -0.04 1.21 1.28 1o9iA1 ILE 77 HG23 -0.12 -0.04 -0.19 -0.04 0.93 0.54 1o9iA1 ILE 77 HD13 0.05 -0.03 -0.21 -0.04 0.88 0.64 1o9iA1 GLY 78 H -0.05 0.49 -0.15 -0.55 8.43 8.17 1o9iA1 GLY 78 HA2 -0.09 0.05 0.44 -0.51 4.01 3.90 1o9iA1 GLY 78 HA3 -0.12 0.06 0.39 -0.51 4.01 3.83 1o9iA1 TYR 79 H 0.03 0.62 -0.03 -0.55 8.29 8.36 1o9iA1 TYR 79 HA -0.01 0.01 0.41 -0.75 4.56 4.21 1o9iA1 TYR 79 HB2 -0.01 0.13 0.23 -0.04 3.06 3.37 1o9iA1 TYR 79 HB3 -0.01 -0.07 -0.02 -0.04 2.98 2.84 1o9iA1 TYR 79 HD2 -0.01 0.09 0.04 -0.04 7.15 7.23 1o9iA1 TYR 79 HE2 -0.01 -0.04 -0.04 -0.04 6.85 6.72 1o9iA1 LEU 80 H 0.09 0.60 -0.17 -0.55 8.37 8.35 1o9iA1 LEU 80 HA 0.05 -0.04 0.44 -0.75 4.35 4.04 1o9iA1 LEU 80 HB2 0.02 0.12 0.15 -0.04 1.64 1.89 1o9iA1 LEU 80 HB3 0.02 -0.03 0.05 -0.04 1.64 1.64 1o9iA1 LEU 80 HG 0.06 0.14 0.04 -0.04 1.64 1.84 1o9iA1 LEU 80 HD13 0.03 -0.05 -0.19 -0.04 0.93 0.69 1o9iA1 LEU 80 HD23 0.02 -0.02 0.05 -0.04 0.89 0.89 1o9iA1 LEU 81 H -0.02 0.49 -0.43 -0.55 8.37 7.87 1o9iA1 LEU 81 HA -0.01 -0.02 0.63 -0.75 4.35 4.19 1o9iA1 LEU 81 HB2 -0.09 0.25 -0.02 -0.04 1.64 1.74 1o9iA1 LEU 81 HB3 -0.07 -0.11 0.04 -0.04 1.64 1.46 1o9iA1 LEU 81 HG -0.19 0.06 -0.12 -0.04 1.64 1.34 1o9iA1 LEU 81 HD13 -0.58 -0.05 -0.41 -0.04 0.93 -0.15 1o9iA1 LEU 81 HD23 -0.13 -0.04 -0.04 -0.04 0.89 0.64 1o9iA1 GLU 82 H 0.04 0.41 -0.34 -0.55 8.60 8.16 1o9iA1 GLU 82 HA 0.03 0.02 0.52 -0.75 4.29 4.10 1o9iA1 GLU 82 HB2 0.06 0.03 0.14 -0.04 2.09 2.28 1o9iA1 GLU 82 HB3 0.05 -0.08 0.03 -0.04 1.99 1.94 1o9iA1 GLU 82 HG2 0.03 -0.03 0.09 -0.04 2.34 2.39 1o9iA1 GLU 82 HG3 0.06 0.19 0.22 -0.04 2.34 2.78 1o9iA1 ASP 83 H 0.05 0.13 0.21 -0.55 8.40 8.25 1o9iA1 ASP 83 HA 0.07 -0.01 0.32 -0.75 4.63 4.26 1o9iA1 ASP 83 HB2 0.04 0.16 -0.04 -0.04 2.71 2.83 1o9iA1 ASP 83 HB3 0.03 -0.05 0.16 -0.04 2.70 2.80 1o9iA1 ALA 84 H 0.08 0.39 -0.39 -0.55 8.40 7.93 1o9iA1 ALA 84 HA 0.07 0.03 0.31 -0.75 4.34 3.99 1o9iA1 ALA 84 HB3 0.09 -0.00 0.02 -0.04 1.41 1.47 1o9iA1 PRO 85 HA -0.05 -0.00 0.47 -0.51 4.44 4.36 1o9iA1 PRO 85 HB2 -0.01 -0.03 -0.04 -0.04 2.28 2.17 1o9iA1 PRO 85 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 1o9iA1 PRO 85 HG2 0.05 0.03 0.04 -0.04 2.03 2.11 1o9iA1 PRO 85 HG3 0.03 -0.00 0.10 -0.04 2.03 2.11 1o9iA1 PRO 85 HD2 0.07 0.06 0.18 -0.04 3.68 3.95 1o9iA1 PRO 85 HD3 0.04 0.18 0.21 -0.04 3.65 4.04 1o9iA1 PHE 86 H -0.37 -0.08 0.24 -0.55 8.34 7.57 1o9iA1 PHE 86 HA 0.02 0.19 0.53 -0.75 4.62 4.60 1o9iA1 PHE 86 HB2 0.02 -0.03 0.15 -0.04 3.15 3.25 1o9iA1 PHE 86 HB3 0.03 0.12 -0.15 -0.04 3.06 3.02 1o9iA1 PHE 86 HD2 0.02 0.13 -0.18 -0.04 7.28 7.20 1o9iA1 PHE 86 HE2 0.01 0.02 -0.06 -0.04 7.38 7.31 1o9iA1 PHE 86 HZ 0.01 0.00 -0.04 -0.04 7.32 7.25 1o9iA1 GLY 87 H -0.33 -0.00 0.24 -0.55 8.43 7.79 1o9iA1 GLY 87 HA2 -0.02 0.25 0.57 -0.51 4.01 4.30 1o9iA1 GLY 87 HA3 -0.11 0.08 0.38 -0.51 4.01 3.85 1o9iA1 PRO 88 HA -0.04 0.08 0.46 -0.51 4.44 4.43 1o9iA1 PRO 88 HB2 -0.03 0.03 0.04 -0.04 2.28 2.28 1o9iA1 PRO 88 HB3 -0.02 0.08 0.08 -0.04 2.02 2.11 1o9iA1 PRO 88 HG2 -0.01 0.09 0.09 -0.04 2.03 2.17 1o9iA1 PRO 88 HG3 -0.01 0.08 0.09 -0.04 2.03 2.16 1o9iA1 PRO 88 HD2 -0.02 0.13 0.22 -0.04 3.68 3.97 1o9iA1 PRO 88 HD3 -0.01 0.21 0.23 -0.04 3.65 4.04 1o9iA1 GLU 89 H -0.10 0.15 -0.19 -0.55 8.60 7.91 1o9iA1 GLU 89 HA -0.05 0.10 0.42 -0.75 4.29 4.00 1o9iA1 GLU 89 HB2 -0.07 0.03 0.08 -0.04 2.09 2.09 1o9iA1 GLU 89 HB3 -0.15 -0.02 0.03 -0.04 1.99 1.81 1o9iA1 GLU 89 HG2 -0.07 0.02 -0.15 -0.04 2.34 2.11 1o9iA1 GLU 89 HG3 -0.04 0.01 0.04 -0.04 2.34 2.31 1o9iA1 ASP 90 H -0.18 0.16 -0.23 -0.55 8.40 7.60 1o9iA1 ASP 90 HA -0.09 0.12 0.49 -0.75 4.63 4.40 1o9iA1 ASP 90 HB2 -0.13 0.05 0.13 -0.04 2.71 2.72 1o9iA1 ASP 90 HB3 -0.09 0.08 0.07 -0.04 2.70 2.72 1o9iA1 LEU 91 H -0.07 0.27 -0.10 -0.55 8.37 7.93 1o9iA1 LEU 91 HA -0.03 0.12 0.31 -0.75 4.35 4.00 1o9iA1 LEU 91 HB2 -0.03 0.05 0.08 -0.04 1.64 1.71 1o9iA1 LEU 91 HB3 -0.02 0.00 -0.01 -0.04 1.64 1.57 1o9iA1 LEU 91 HG -0.04 0.01 -0.09 -0.04 1.64 1.48 1o9iA1 LEU 91 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.77 1o9iA1 LEU 91 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.76 1o9iA1 LYS 92 H -0.04 0.50 -0.24 -0.55 8.42 8.09 1o9iA1 LYS 92 HA -0.02 0.03 0.41 -0.75 4.32 3.98 1o9iA1 LYS 92 HB2 -0.03 0.09 0.13 -0.04 1.87 2.02 1o9iA1 LYS 92 HB3 -0.02 -0.02 -0.04 -0.04 1.79 1.67 1o9iA1 LYS 92 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.40 1o9iA1 LYS 92 HG3 -0.02 0.07 0.01 -0.04 1.46 1.48 1o9iA1 LYS 92 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.57 1o9iA1 LYS 92 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.60 1o9iA1 LYS 92 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1o9iA1 LYS 92 HE3 -0.02 -0.04 -0.10 -0.04 2.99 2.80 1o9iA1 ARG 93 H -0.03 0.30 -0.29 -0.55 8.46 7.89 1o9iA1 ARG 93 HA -0.02 0.02 0.51 -0.75 4.34 4.10 1o9iA1 ARG 93 HB2 -0.03 -0.02 0.14 -0.04 1.90 1.95 1o9iA1 ARG 93 HB3 -0.03 0.14 0.21 -0.04 1.80 2.08 1o9iA1 ARG 93 HG2 -0.01 -0.00 -0.15 -0.04 1.67 1.46 1o9iA1 ARG 93 HG3 -0.01 -0.04 0.06 -0.04 1.67 1.64 1o9iA1 ARG 93 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 1o9iA1 ARG 93 HD3 -0.02 -0.03 0.02 -0.04 3.22 3.16 1o9iA1 ASP 94 H -0.02 0.42 -0.28 -0.55 8.40 7.97 1o9iA1 ASP 94 HA -0.01 0.16 0.70 -0.75 4.63 4.73 1o9iA1 ASP 94 HB2 -0.01 0.12 -0.22 -0.04 2.71 2.56 1o9iA1 ASP 94 HB3 -0.01 -0.02 0.12 -0.04 2.70 2.75 1o9iA1 PRO 95 HA -0.01 0.07 0.55 -0.51 4.44 4.54 1o9iA1 PRO 95 HB2 -0.00 -0.02 0.05 -0.04 2.28 2.26 1o9iA1 PRO 95 HB3 -0.01 0.00 0.14 -0.04 2.02 2.11 1o9iA1 PRO 95 HG2 -0.01 -0.00 0.08 -0.04 2.03 2.07 1o9iA1 PRO 95 HG3 -0.01 0.16 0.10 -0.04 2.03 2.23 1o9iA1 PRO 95 HD2 -0.01 0.03 0.18 -0.04 3.68 3.84 1o9iA1 PRO 95 HD3 -0.01 0.31 -0.06 -0.04 3.65 3.85 1o9iA1 SER 96 H -0.00 0.16 -0.36 -0.55 8.46 7.71 1o9iA1 SER 96 HA 0.00 0.09 0.38 -0.75 4.49 4.21 1o9iA1 SER 96 HB2 0.00 0.00 0.11 -0.04 3.95 4.02 1o9iA1 SER 96 HB3 -0.00 0.03 0.08 -0.04 3.93 4.00 1o9iA1 LEU 97 H -0.00 0.59 -0.34 -0.55 8.37 8.07 1o9iA1 LEU 97 HA 0.01 0.01 0.46 -0.75 4.35 4.07 1o9iA1 LEU 97 HB2 -0.01 0.18 0.02 -0.04 1.64 1.79 1o9iA1 LEU 97 HB3 -0.00 -0.08 0.08 -0.04 1.64 1.59 1o9iA1 LEU 97 HG -0.00 -0.04 0.05 -0.04 1.64 1.61 1o9iA1 LEU 97 HD13 -0.02 0.05 0.03 -0.04 0.93 0.95 1o9iA1 LEU 97 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 1o9iA1 ALA 98 H 0.00 0.49 -0.41 -0.55 8.40 7.93 1o9iA1 ALA 98 HA 0.01 0.02 0.36 -0.75 4.34 3.97 1o9iA1 ALA 98 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1o9iA1 THR 99 H 0.01 0.42 -0.21 -0.55 8.28 7.94 1o9iA1 THR 99 HA 0.01 0.08 0.47 -0.75 4.39 4.20 1o9iA1 THR 99 HB 0.01 0.04 0.11 -0.04 4.32 4.44 1o9iA1 THR 99 HG23 0.01 -0.00 -0.04 -0.04 1.22 1.15 1o9iA1 THR 100 H 0.02 0.16 -0.14 -0.55 8.28 7.77 1o9iA1 THR 100 HA 0.03 0.02 0.41 -0.75 4.39 4.09 1o9iA1 THR 100 HB 0.02 0.14 0.20 -0.04 4.32 4.65 1o9iA1 THR 100 HG23 0.04 -0.01 -0.05 -0.04 1.22 1.16 1o9iA1 MET 101 H 0.03 0.59 -0.10 -0.55 8.47 8.44 1o9iA1 MET 101 HA 0.06 0.05 0.31 -0.75 4.52 4.18 1o9iA1 MET 101 HB2 0.02 0.05 0.09 -0.04 2.15 2.27 1o9iA1 MET 101 HB3 0.04 -0.01 -0.08 -0.04 2.03 1.93 1o9iA1 MET 101 HG2 0.06 0.16 -0.24 -0.04 2.63 2.56 1o9iA1 MET 101 HG3 0.03 0.05 -0.05 -0.04 2.56 2.55 1o9iA1 MET 101 HE3 0.03 0.00 -0.31 -0.04 2.10 1.78 1o9iA1 ALA 102 H 0.02 0.48 -0.27 -0.55 8.40 8.08 1o9iA1 ALA 102 HA 0.02 -0.00 0.36 -0.75 4.34 3.97 1o9iA1 ALA 102 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 1o9iA1 GLY 103 H 0.03 0.36 -0.27 -0.55 8.43 8.00 1o9iA1 GLY 103 HA2 0.02 0.05 0.64 -0.51 4.01 4.22 1o9iA1 GLY 103 HA3 0.03 -0.10 0.33 -0.51 4.01 3.77 1o9iA1 MET 104 H 0.05 0.36 -0.32 -0.55 8.47 8.00 1o9iA1 MET 104 HA 0.07 0.00 0.44 -0.75 4.52 4.28 1o9iA1 MET 104 HB2 0.07 0.19 0.05 -0.04 2.15 2.42 1o9iA1 MET 104 HB3 0.11 -0.06 -0.04 -0.04 2.03 2.00 1o9iA1 MET 104 HG2 0.10 -0.09 -0.10 -0.04 2.63 2.51 1o9iA1 MET 104 HG3 0.07 0.16 -0.11 -0.04 2.56 2.63 1o9iA1 MET 104 HE3 0.13 0.00 -0.06 -0.04 2.10 2.13 1o9iA1 ASP 105 H 0.07 0.09 0.16 -0.55 8.40 8.17 1o9iA1 ASP 105 HA -0.04 0.25 0.78 -0.75 4.63 4.87 1o9iA1 ASP 105 HB2 -0.21 0.15 0.17 -0.04 2.71 2.77 1o9iA1 ASP 105 HB3 -0.50 -0.08 0.22 -0.04 2.70 2.29 1o9iA1 PRO 106 HA 0.04 0.11 0.40 -0.51 4.44 4.49 1o9iA1 PRO 106 HB2 0.01 -0.02 0.01 -0.04 2.28 2.24 1o9iA1 PRO 106 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 1o9iA1 PRO 106 HG2 0.01 0.03 0.09 -0.04 2.03 2.11 1o9iA1 PRO 106 HG3 0.02 0.14 0.07 -0.04 2.03 2.22 1o9iA1 PRO 106 HD2 -0.01 0.02 0.22 -0.04 3.68 3.87 1o9iA1 PRO 106 HD3 0.00 0.53 0.31 -0.04 3.65 4.45 1o9iA1 GLU 107 H -0.02 0.13 -0.39 -0.55 8.60 7.78 1o9iA1 GLU 107 HA -0.01 0.04 0.46 -0.75 4.29 4.04 1o9iA1 GLU 107 HB2 0.00 0.04 -0.01 -0.04 2.09 2.08 1o9iA1 GLU 107 HB3 0.01 0.01 0.04 -0.04 1.99 2.00 1o9iA1 GLU 107 HG2 -0.02 0.01 -0.05 -0.04 2.34 2.24 1o9iA1 GLU 107 HG3 -0.01 0.02 -0.02 -0.04 2.34 2.29 1o9iA1 HIS 108 H 0.04 0.39 -0.25 -0.55 8.41 8.05 1o9iA1 HIS 108 HA 0.14 0.14 0.40 -0.75 4.63 4.55 1o9iA1 HIS 108 HB2 0.04 0.21 0.16 -0.04 3.26 3.64 1o9iA1 HIS 108 HB3 0.03 0.01 -0.06 -0.04 3.20 3.14 1o9iA1 HIS 108 HD2 0.01 0.15 0.00 -0.04 6.97 7.09 1o9iA1 HIS 108 HE1 0.02 -0.00 -0.30 -0.04 7.75 7.43 1o9iA1 SER 109 H 0.09 0.26 -0.20 -0.55 8.46 8.06 1o9iA1 SER 109 HA -0.10 -0.03 0.62 -0.75 4.49 4.23 1o9iA1 SER 109 HB2 -0.34 0.01 -0.01 -0.04 3.95 3.56 1o9iA1 SER 109 HB3 -0.04 0.05 0.02 -0.04 3.93 3.93 1o9iA1 LEU 110 H -0.01 0.37 0.05 -0.55 8.37 8.24 1o9iA1 LEU 110 HA -0.07 0.06 0.14 -0.75 4.35 3.72 1o9iA1 LEU 110 HB2 -0.01 0.03 0.13 -0.04 1.64 1.75 1o9iA1 LEU 110 HB3 -0.03 -0.05 0.12 -0.04 1.64 1.64 1o9iA1 LEU 110 HG -0.04 0.02 -0.23 -0.04 1.64 1.35 1o9iA1 LEU 110 HD13 -0.02 0.00 0.03 -0.04 0.93 0.90 1o9iA1 LEU 110 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1o9iA1 VAL 111 H -0.08 0.22 0.02 -0.55 8.24 7.86 1o9iA1 VAL 111 HA -0.16 0.14 0.78 -0.75 4.13 4.13 1o9iA1 VAL 111 HB -0.40 0.09 0.13 -0.04 2.12 1.90 1o9iA1 VAL 111 HG13 -0.55 -0.00 -0.08 -0.04 0.97 0.29 1o9iA1 VAL 111 HG23 -0.11 -0.03 0.01 -0.04 0.95 0.78 1o9iA1 HIS 112 H -0.03 0.31 -0.12 -0.55 8.41 8.02 1o9iA1 HIS 112 HA -0.01 0.19 0.65 -0.75 4.63 4.70 1o9iA1 HIS 112 HB2 0.06 0.13 0.09 -0.04 3.26 3.50 1o9iA1 HIS 112 HB3 0.01 -0.02 -0.01 -0.04 3.20 3.14 1o9iA1 HIS 112 HD2 0.07 -0.02 -0.25 -0.04 6.97 6.72 1o9iA1 HIS 112 HE1 0.02 -0.05 -0.03 -0.04 7.75 7.65 1o9iA1 GLY 113 H -0.04 0.35 -0.17 -0.55 8.43 8.02 1o9iA1 GLY 113 HA2 -0.12 0.04 0.31 -0.51 4.01 3.74 1o9iA1 GLY 113 HA3 -0.04 0.02 0.40 -0.51 4.01 3.88 1o9iA1 LEU 114 H -0.02 0.38 0.12 -0.55 8.37 8.30 1o9iA1 LEU 114 HA -0.03 -0.07 0.07 -0.75 4.35 3.57 1o9iA1 LEU 114 HB2 -0.05 0.13 0.10 -0.04 1.64 1.77 1o9iA1 LEU 114 HB3 -0.03 0.05 0.16 -0.04 1.64 1.77 1o9iA1 LEU 114 HG -0.17 -0.09 -0.13 -0.04 1.64 1.21 1o9iA1 LEU 114 HD13 0.09 0.04 -0.02 -0.04 0.93 1.00 1o9iA1 LEU 114 HD23 0.04 -0.01 -0.16 -0.04 0.89 0.71 1o9iA1 ASN 115 H 0.04 0.23 -0.13 -0.55 8.53 8.13 1o9iA1 ASN 115 HA -0.08 0.09 0.63 -0.75 4.76 4.64 1o9iA1 ASN 115 HB2 0.03 0.21 -0.02 -0.04 2.88 3.06 1o9iA1 ASN 115 HB3 -0.04 -0.09 0.09 -0.04 2.79 2.70 1o9iA1 ASN 115 HD21 -0.02 -0.09 -0.08 -0.04 7.03 6.79 1o9iA1 ASN 115 HD22 0.00 0.44 -0.08 -0.04 7.74 8.06 1o9iA1 ALA 116 H -0.09 0.13 0.09 -0.55 8.40 7.98 1o9iA1 ALA 116 HA -0.05 -0.02 0.41 -0.75 4.34 3.93 1o9iA1 ALA 116 HB3 -0.06 0.04 0.12 -0.04 1.41 1.47 1o9iA1 SER 117 H 0.02 0.08 0.16 -0.55 8.46 8.18 1o9iA1 SER 117 HA -0.60 0.24 0.78 -0.75 4.49 4.16 1o9iA1 SER 117 HB2 -0.01 -0.04 0.11 -0.04 3.95 3.97 1o9iA1 SER 117 HB3 -0.11 0.06 0.03 -0.04 3.93 3.87 1o9iA1 LEU 118 H -0.01 0.17 0.06 -0.55 8.37 8.04 1o9iA1 LEU 118 HA 0.00 0.22 0.79 -0.75 4.35 4.61 1o9iA1 LEU 118 HB2 0.04 -0.00 0.11 -0.04 1.64 1.74 1o9iA1 LEU 118 HB3 0.03 -0.00 0.20 -0.04 1.64 1.83 1o9iA1 LEU 118 HG -0.04 -0.02 -0.27 -0.04 1.64 1.27 1o9iA1 LEU 118 HD13 -0.04 0.00 -0.03 -0.04 0.93 0.83 1o9iA1 LEU 118 HD23 -0.08 0.03 -0.06 -0.04 0.89 0.74 1o9iA1 ASN 119 H 0.04 0.03 -0.30 -0.55 8.53 7.76 1o9iA1 ASN 119 HA 0.13 0.21 0.83 -0.75 4.76 5.17 1o9iA1 ASN 119 HB2 0.04 0.02 -0.10 -0.04 2.88 2.79 1o9iA1 ASN 119 HB3 0.06 -0.12 -0.40 -0.04 2.79 2.28 1o9iA1 ASN 119 HD21 0.11 0.03 -0.06 -0.04 7.03 7.07 1o9iA1 ASN 119 HD22 0.07 -0.02 -0.06 -0.04 7.74 7.69 1o9iA1 ASN 120 H 0.09 0.47 0.06 -0.55 8.53 8.60 1o9iA1 ASN 120 HA 0.08 0.24 0.32 -0.75 4.76 4.65 1o9iA1 ASN 120 HB2 0.06 0.00 0.10 -0.04 2.88 3.00 1o9iA1 ASN 120 HB3 0.10 0.13 -0.08 -0.04 2.79 2.89 1o9iA1 ASN 120 HD21 0.05 0.02 0.00 -0.04 7.03 7.06 1o9iA1 ASN 120 HD22 0.05 -0.01 0.04 -0.04 7.74 7.78 1o9iA1 PRO 121 HA 0.01 0.15 0.42 -0.51 4.44 4.51 1o9iA1 PRO 121 HB2 0.03 0.00 -0.04 -0.04 2.28 2.23 1o9iA1 PRO 121 HB3 0.03 0.10 0.02 -0.04 2.02 2.13 1o9iA1 PRO 121 HG2 0.04 0.04 0.13 -0.04 2.03 2.19 1o9iA1 PRO 121 HG3 0.05 0.17 0.18 -0.04 2.03 2.39 1o9iA1 PRO 121 HD2 0.04 0.07 0.15 -0.04 3.68 3.91 1o9iA1 PRO 121 HD3 0.05 0.07 0.03 -0.04 3.65 3.75 1o9iA1 ASN 122 H 0.02 -0.02 -0.50 -0.55 8.53 7.50 1o9iA1 ASN 122 HA 0.00 0.28 0.78 -0.75 4.76 5.07 1o9iA1 ASN 122 HB2 0.02 -0.08 0.02 -0.04 2.88 2.80 1o9iA1 ASN 122 HB3 0.01 0.03 0.13 -0.04 2.79 2.93 1o9iA1 ASN 122 HD21 0.02 0.04 -0.04 -0.04 7.03 7.01 1o9iA1 ASN 122 HD22 0.02 -0.05 -0.02 -0.04 7.74 7.65 1o9iA1 GLY 123 H 0.01 0.52 -0.35 -0.55 8.43 8.06 1o9iA1 GLY 123 HA2 0.01 0.01 0.21 -0.51 4.01 3.73 1o9iA1 GLY 123 HA3 0.00 0.13 0.38 -0.51 4.01 4.02 1o9iA1 ALA 124 H 0.03 -0.07 -0.40 -0.55 8.40 7.42 1o9iA1 ALA 124 HA 0.02 0.14 0.62 -0.75 4.34 4.36 1o9iA1 ALA 124 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 1o9iA1 ALA 125 H 0.02 0.14 0.17 -0.55 8.40 8.17 1o9iA1 ALA 125 HA 0.10 0.00 0.45 -0.75 4.34 4.13 1o9iA1 ALA 125 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 1o9iA1 TRP 126 H 0.29 0.47 0.40 -0.55 7.97 8.59 1o9iA1 TRP 126 HA 0.19 0.08 0.53 -0.75 4.62 4.67 1o9iA1 TRP 126 HB2 0.07 0.10 0.24 -0.04 3.23 3.60 1o9iA1 TRP 126 HB3 0.02 -0.08 0.12 -0.04 3.23 3.25 1o9iA1 TRP 126 HD1 0.15 0.10 -0.33 -0.04 7.22 7.10 1o9iA1 TRP 126 HE1 0.11 -0.04 -0.19 -0.04 10.20 10.04 1o9iA1 TRP 126 HE3 -0.02 -0.00 -0.40 -0.04 7.59 7.12 1o9iA1 TRP 126 HZ2 0.04 0.00 -0.27 -0.04 7.44 7.17 1o9iA1 TRP 126 HZ3 -0.02 -0.04 -0.19 -0.04 7.13 6.84 1o9iA1 TRP 126 HH2 -0.00 -0.01 -0.16 -0.04 7.19 6.97 1o9iA1 ASN 127 H -1.55 0.22 0.21 -0.55 8.53 6.86 1o9iA1 ASN 127 HA -0.37 0.19 0.74 -0.75 4.76 4.57 1o9iA1 ASN 127 HB2 -0.36 -0.08 0.11 -0.04 2.88 2.50 1o9iA1 ASN 127 HB3 -0.35 0.19 -0.24 -0.04 2.79 2.35 1o9iA1 ASN 127 HD21 -0.73 -0.02 -0.04 -0.04 7.03 6.20 1o9iA1 ASN 127 HD22 -0.54 0.28 -0.07 -0.04 7.74 7.37 1o9iA1 ALA 128 H -0.35 0.21 0.13 -0.55 8.40 7.84 1o9iA1 ALA 128 HA -0.51 0.10 0.27 -0.75 4.34 3.45 1o9iA1 ALA 128 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 1o9iA1 GLY 129 H -0.47 0.04 -0.34 -0.55 8.43 7.11 1o9iA1 GLY 129 HA2 -0.21 0.12 0.54 -0.51 4.01 3.95 1o9iA1 GLY 129 HA3 -0.31 0.01 0.25 -0.51 4.01 3.45 1o9iA1 TYR 130 H -0.64 0.40 -0.28 -0.55 8.29 7.21 1o9iA1 TYR 130 HA -0.34 0.07 0.64 -0.75 4.56 4.18 1o9iA1 TYR 130 HB2 -0.62 0.04 0.05 -0.04 3.06 2.49 1o9iA1 TYR 130 HB3 -0.33 0.15 0.16 -0.04 2.98 2.91 1o9iA1 TYR 130 HD2 -0.83 0.04 -0.06 -0.04 7.15 6.27 1o9iA1 TYR 130 HE2 -0.26 0.09 -0.03 -0.04 6.85 6.60 1o9iA1 VAL 131 H -0.14 0.44 -0.32 -0.55 8.24 7.67 1o9iA1 VAL 131 HA 0.06 0.10 0.72 -0.75 4.13 4.24 1o9iA1 VAL 131 HB -0.00 0.14 0.09 -0.04 2.12 2.30 1o9iA1 VAL 131 HG13 0.03 -0.03 -0.33 -0.04 0.97 0.60 1o9iA1 VAL 131 HG23 0.27 -0.01 -0.10 -0.04 0.95 1.07 1o9iA1 THR 132 H -0.38 0.19 0.15 -0.55 8.28 7.70 1o9iA1 THR 132 HA -0.26 0.18 0.84 -0.75 4.39 4.40 1o9iA1 THR 132 HB -1.93 -0.01 0.10 -0.04 4.32 2.45 1o9iA1 THR 132 HG23 -0.32 -0.04 -0.15 -0.04 1.22 0.67 1o9iA1 SER 133 H -0.12 0.31 -0.06 -0.55 8.46 8.04 1o9iA1 SER 133 HA -0.06 0.02 0.37 -0.75 4.49 4.07 1o9iA1 SER 133 HB2 -0.00 0.12 -0.00 -0.04 3.95 4.02 1o9iA1 SER 133 HB3 0.00 0.04 0.04 -0.04 3.93 3.97 1o9iA1 SER 134 H -0.05 0.09 0.04 -0.55 8.46 7.99 1o9iA1 SER 134 HA -0.04 0.29 0.65 -0.75 4.49 4.63 1o9iA1 SER 134 HB2 -0.04 0.08 0.09 -0.04 3.95 4.04 1o9iA1 SER 134 HB3 -0.07 0.03 0.01 -0.04 3.93 3.87 1o9iA1 GLY 135 H -0.01 0.06 -0.12 -0.55 8.43 7.81 1o9iA1 GLY 135 HA2 0.00 0.10 0.28 -0.51 4.01 3.88 1o9iA1 GLY 135 HA3 -0.01 0.25 0.74 -0.51 4.01 4.47 1o9iA1 ASN 136 H -0.04 0.10 -0.30 -0.55 8.53 7.75 1o9iA1 ASN 136 HA -0.09 0.19 0.87 -0.75 4.76 4.98 1o9iA1 ASN 136 HB2 -0.07 0.17 -0.01 -0.04 2.88 2.93 1o9iA1 ASN 136 HB3 -0.05 0.00 0.12 -0.04 2.79 2.82 1o9iA1 ASN 136 HD21 -0.12 -0.01 0.06 -0.04 7.03 6.92 1o9iA1 ASN 136 HD22 -0.10 0.12 0.04 -0.04 7.74 7.76 1o9iA1 LEU 137 H -0.08 0.29 0.09 -0.55 8.37 8.12 1o9iA1 LEU 137 HA -0.04 0.08 0.65 -0.75 4.35 4.29 1o9iA1 LEU 137 HB2 -0.04 0.04 0.04 -0.04 1.64 1.64 1o9iA1 LEU 137 HB3 -0.07 0.04 0.05 -0.04 1.64 1.62 1o9iA1 LEU 137 HG 0.00 0.03 -0.11 -0.04 1.64 1.53 1o9iA1 LEU 137 HD13 0.08 0.02 -0.07 -0.04 0.93 0.92 1o9iA1 LEU 137 HD23 0.00 0.02 -0.14 -0.04 0.89 0.73 1o9iA1 VAL 138 H -0.09 0.10 -0.11 -0.55 8.24 7.59 1o9iA1 VAL 138 HA -0.03 0.17 0.59 -0.75 4.13 4.10 1o9iA1 VAL 138 HB -0.03 -0.08 0.01 -0.04 2.12 1.98 1o9iA1 VAL 138 HG13 0.02 0.07 -0.12 -0.04 0.97 0.90 1o9iA1 VAL 138 HG23 -0.01 0.00 -0.02 -0.04 0.95 0.89 1o9iA1 ALA 139 H -0.03 0.05 -0.20 -0.55 8.40 7.67 1o9iA1 ALA 139 HA 0.02 0.14 0.44 -0.75 4.34 4.18 1o9iA1 ALA 139 HB3 -0.01 0.04 0.04 -0.04 1.41 1.44 1o9iA1 ASP 140 H -0.02 0.36 -0.06 -0.55 8.40 8.14 1o9iA1 ASP 140 HA 0.09 0.09 0.39 -0.75 4.63 4.44 1o9iA1 ASP 140 HB2 -0.01 -0.02 0.07 -0.04 2.71 2.71 1o9iA1 ASP 140 HB3 0.02 0.09 0.02 -0.04 2.70 2.79 1o9iA1 MET 141 H -0.04 0.58 -0.21 -0.55 8.47 8.26 1o9iA1 MET 141 HA -0.17 0.03 0.63 -0.75 4.52 4.25 1o9iA1 MET 141 HB2 -0.06 0.14 0.17 -0.04 2.15 2.37 1o9iA1 MET 141 HB3 -0.03 0.06 0.08 -0.04 2.03 2.10 1o9iA1 MET 141 HG2 -0.10 -0.01 0.07 -0.04 2.63 2.55 1o9iA1 MET 141 HG3 -0.15 -0.05 -0.08 -0.04 2.56 2.23 1o9iA1 MET 141 HE3 0.04 -0.01 -0.02 -0.04 2.10 2.07 1o9iA1 ARG 142 H 0.01 0.38 -0.32 -0.55 8.46 7.98 1o9iA1 ARG 142 HA 0.00 0.03 0.44 -0.75 4.34 4.06 1o9iA1 ARG 142 HB2 0.05 0.18 0.19 -0.04 1.90 2.29 1o9iA1 ARG 142 HB3 0.03 -0.04 0.04 -0.04 1.80 1.79 1o9iA1 ARG 142 HG2 0.01 -0.05 0.04 -0.04 1.67 1.64 1o9iA1 ARG 142 HG3 0.01 0.20 0.12 -0.04 1.67 1.96 1o9iA1 ARG 142 HD2 0.02 -0.06 -0.03 -0.04 3.22 3.12 1o9iA1 ARG 142 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 1o9iA1 PHE 143 H 0.17 0.41 -0.13 -0.55 8.34 8.24 1o9iA1 PHE 143 HA 0.05 0.01 0.40 -0.75 4.62 4.33 1o9iA1 PHE 143 HB2 0.05 -0.01 0.09 -0.04 3.15 3.24 1o9iA1 PHE 143 HB3 0.02 0.10 0.19 -0.04 3.06 3.33 1o9iA1 PHE 143 HD2 0.14 0.02 -0.07 -0.04 7.28 7.34 1o9iA1 PHE 143 HE2 0.18 0.03 -0.00 -0.04 7.38 7.55 1o9iA1 PHE 143 HZ 0.10 0.23 0.09 -0.04 7.32 7.69 1o9iA1 ASN 144 H -0.00 0.52 -0.22 -0.55 8.53 8.29 1o9iA1 ASN 144 HA -0.02 0.01 0.43 -0.75 4.76 4.42 1o9iA1 ASN 144 HB2 -0.77 0.09 0.19 -0.04 2.88 2.35 1o9iA1 ASN 144 HB3 -1.70 -0.05 0.05 -0.04 2.79 1.06 1o9iA1 ASN 144 HD21 -0.16 -0.05 -0.09 -0.04 7.03 6.69 1o9iA1 ASN 144 HD22 -0.72 -0.04 -0.03 -0.04 7.74 6.91 1o9iA1 VAL 145 H -0.08 0.59 -0.12 -0.55 8.24 8.09 1o9iA1 VAL 145 HA 0.09 0.02 0.52 -0.75 4.13 4.00 1o9iA1 VAL 145 HB -0.02 0.14 0.15 -0.04 2.12 2.35 1o9iA1 VAL 145 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.81 1o9iA1 VAL 145 HG23 0.07 0.07 -0.03 -0.04 0.95 1.02 1o9iA1 VAL 146 H -0.15 0.56 -0.14 -0.55 8.24 7.96 1o9iA1 VAL 146 HA -0.27 -0.02 0.53 -0.75 4.13 3.62 1o9iA1 VAL 146 HB -0.33 0.18 0.22 -0.04 2.12 2.14 1o9iA1 VAL 146 HG13 -0.67 -0.02 -0.10 -0.04 0.97 0.14 1o9iA1 VAL 146 HG23 -0.11 0.03 0.04 -0.04 0.95 0.87 1o9iA1 ARG 147 H -0.40 0.68 -0.03 -0.55 8.46 8.16 1o9iA1 ARG 147 HA -0.27 -0.00 0.44 -0.75 4.34 3.75 1o9iA1 ARG 147 HB2 -0.30 0.11 0.17 -0.04 1.90 1.83 1o9iA1 ARG 147 HB3 0.15 0.04 0.11 -0.04 1.80 2.06 1o9iA1 ARG 147 HG2 0.44 0.02 0.03 -0.04 1.67 2.12 1o9iA1 ARG 147 HG3 0.10 -0.03 -0.07 -0.04 1.67 1.63 1o9iA1 ARG 147 HD2 0.28 -0.04 0.08 -0.04 3.22 3.50 1o9iA1 ARG 147 HD3 0.25 0.03 -0.14 -0.04 3.22 3.32 1o9iA1 GLU 148 H 0.02 0.56 -0.16 -0.55 8.60 8.48 1o9iA1 GLU 148 HA 0.11 0.01 0.39 -0.75 4.29 4.04 1o9iA1 GLU 148 HB2 0.13 0.00 0.11 -0.04 2.09 2.29 1o9iA1 GLU 148 HB3 0.12 0.00 0.11 -0.04 1.99 2.17 1o9iA1 GLU 148 HG2 0.40 0.00 0.05 -0.04 2.34 2.75 1o9iA1 GLU 148 HG3 0.43 0.00 -0.16 -0.04 2.34 2.57 1o9iA1 SER 149 H -0.14 0.48 -0.25 -0.55 8.46 8.00 1o9iA1 SER 149 HA -0.09 0.03 0.59 -0.75 4.49 4.27 1o9iA1 SER 149 HB2 -0.22 0.06 0.22 -0.04 3.95 3.97 1o9iA1 SER 149 HB3 -0.14 -0.07 0.03 -0.04 3.93 3.71 1o9iA1 GLU 150 H -0.44 0.81 0.10 -0.55 8.60 8.53 1o9iA1 GLU 150 HA -0.27 0.01 0.48 -0.75 4.29 3.75 1o9iA1 GLU 150 HB2 -1.11 0.13 0.15 -0.04 2.09 1.22 1o9iA1 GLU 150 HB3 -0.74 -0.09 0.05 -0.04 1.99 1.17 1o9iA1 GLU 150 HG2 -0.85 0.11 0.10 -0.04 2.34 1.66 1o9iA1 GLU 150 HG3 -2.00 -0.02 0.00 -0.04 2.34 0.29 1o9iA1 ALA 151 H -0.11 0.65 -0.11 -0.55 8.40 8.28 1o9iA1 ALA 151 HA 0.06 -0.01 0.44 -0.75 4.34 4.08 1o9iA1 ALA 151 HB3 0.09 0.06 0.11 -0.04 1.41 1.63 1o9iA1 ARG 152 H -0.04 0.56 -0.21 -0.55 8.46 8.23 1o9iA1 ARG 152 HA -0.02 -0.03 0.39 -0.75 4.34 3.93 1o9iA1 ARG 152 HB2 -0.04 0.19 0.18 -0.04 1.90 2.20 1o9iA1 ARG 152 HB3 -0.05 0.05 0.09 -0.04 1.80 1.84 1o9iA1 ARG 152 HG2 -0.06 -0.05 0.01 -0.04 1.67 1.53 1o9iA1 ARG 152 HG3 -0.06 -0.06 0.10 -0.04 1.67 1.60 1o9iA1 ARG 152 HD2 -0.07 -0.07 -0.12 -0.04 3.22 2.92 1o9iA1 ARG 152 HD3 -0.06 0.01 -0.05 -0.04 3.22 3.08 1o9iA1 LEU 153 H -0.07 0.56 -0.26 -0.55 8.37 8.06 1o9iA1 LEU 153 HA -0.03 0.01 0.50 -0.75 4.35 4.07 1o9iA1 LEU 153 HB2 -0.07 0.03 0.12 -0.04 1.64 1.69 1o9iA1 LEU 153 HB3 -0.07 0.16 0.19 -0.04 1.64 1.87 1o9iA1 LEU 153 HG -0.02 -0.03 -0.25 -0.04 1.64 1.30 1o9iA1 LEU 153 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.88 1o9iA1 LEU 153 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.78 1o9iA1 GLN 154 H -0.01 0.55 -0.16 -0.55 8.47 8.31 1o9iA1 GLN 154 HA 0.03 0.01 0.49 -0.75 4.36 4.13 1o9iA1 GLN 154 HB2 0.05 0.15 0.16 -0.04 2.15 2.47 1o9iA1 GLN 154 HB3 0.05 -0.09 -0.01 -0.04 2.02 1.93 1o9iA1 GLN 154 HG2 0.05 -0.05 0.01 -0.04 2.40 2.37 1o9iA1 GLN 154 HG3 0.03 0.17 0.07 -0.04 2.39 2.62 1o9iA1 GLN 154 HE21 0.23 -0.14 -0.05 -0.04 6.97 6.97 1o9iA1 GLN 154 HE22 0.14 0.03 -0.03 -0.04 7.69 7.79 1o9iA1 VAL 155 H 0.02 0.67 -0.06 -0.55 8.24 8.31 1o9iA1 VAL 155 HA 0.05 -0.02 0.45 -0.75 4.13 3.85 1o9iA1 VAL 155 HB -0.00 0.10 0.12 -0.04 2.12 2.29 1o9iA1 VAL 155 HG13 0.01 -0.03 -0.09 -0.04 0.97 0.82 1o9iA1 VAL 155 HG23 0.03 0.02 -0.01 -0.04 0.95 0.95 1o9iA1 SER 156 H 0.00 0.61 -0.24 -0.55 8.46 8.28 1o9iA1 SER 156 HA 0.01 -0.01 0.42 -0.75 4.49 4.15 1o9iA1 SER 156 HB2 -0.01 0.13 0.18 -0.04 3.95 4.22 1o9iA1 SER 156 HB3 -0.02 -0.07 0.05 -0.04 3.93 3.85 1o9iA1 ARG 157 H 0.03 0.53 -0.16 -0.55 8.46 8.31 1o9iA1 ARG 157 HA 0.05 0.02 0.48 -0.75 4.34 4.14 1o9iA1 ARG 157 HB2 0.03 0.12 0.18 -0.04 1.90 2.19 1o9iA1 ARG 157 HB3 0.03 -0.05 -0.02 -0.04 1.80 1.72 1o9iA1 ARG 157 HG2 0.02 -0.05 0.02 -0.04 1.67 1.62 1o9iA1 ARG 157 HG3 0.02 0.14 0.07 -0.04 1.67 1.85 1o9iA1 ARG 157 HD2 0.02 -0.01 -0.07 -0.04 3.22 3.11 1o9iA1 ARG 157 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.15 1o9iA1 LEU 158 H 0.06 0.64 -0.09 -0.55 8.37 8.43 1o9iA1 LEU 158 HA 0.04 -0.01 0.39 -0.75 4.35 4.02 1o9iA1 LEU 158 HB2 0.07 0.13 0.13 -0.04 1.64 1.93 1o9iA1 LEU 158 HB3 0.05 -0.09 -0.03 -0.04 1.64 1.53 1o9iA1 LEU 158 HG 0.05 0.15 0.03 -0.04 1.64 1.82 1o9iA1 LEU 158 HD13 0.05 -0.04 -0.11 -0.04 0.93 0.79 1o9iA1 LEU 158 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.80 1o9iA1 TYR 159 H 0.17 0.50 -0.37 -0.55 8.29 8.04 1o9iA1 TYR 159 HA 0.01 -0.06 0.41 -0.75 4.56 4.17 1o9iA1 TYR 159 HB2 0.00 0.00 0.09 -0.04 3.06 3.11 1o9iA1 TYR 159 HB3 -0.00 0.24 0.14 -0.04 2.98 3.32 1o9iA1 TYR 159 HD2 0.00 0.01 -0.10 -0.04 7.15 7.02 1o9iA1 TYR 159 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.76 1o9iA1 SER 160 H 0.12 0.40 -0.29 -0.55 8.46 8.15 1o9iA1 SER 160 HA -0.01 0.10 0.71 -0.75 4.49 4.55 1o9iA1 SER 160 HB2 0.06 0.12 0.14 -0.04 3.95 4.23 1o9iA1 SER 160 HB3 0.04 -0.07 0.18 -0.04 3.93 4.04 1o9iA1 MET 161 H -0.00 0.50 -0.48 -0.55 8.47 7.94 1o9iA1 MET 161 HA -0.00 0.13 0.84 -0.75 4.52 4.74 1o9iA1 MET 161 HB2 0.02 0.05 0.13 -0.04 2.15 2.31 1o9iA1 MET 161 HB3 0.01 -0.11 0.16 -0.04 2.03 2.05 1o9iA1 MET 161 HG2 0.02 -0.03 -0.04 -0.04 2.63 2.54 1o9iA1 MET 161 HG3 0.03 0.17 -0.30 -0.04 2.56 2.42 1o9iA1 MET 161 HE3 0.03 -0.01 -0.08 -0.04 2.10 2.00 1o9iA1 THR 162 H -0.08 0.44 -0.09 -0.55 8.28 8.00 1o9iA1 THR 162 HA -0.04 0.07 0.65 -0.75 4.39 4.32 1o9iA1 THR 162 HB -0.02 0.10 -0.12 -0.04 4.32 4.24 1o9iA1 THR 162 HG23 -0.08 0.06 -0.10 -0.04 1.22 1.06 1o9iA1 GLU 163 H -0.05 0.11 0.14 -0.55 8.60 8.26 1o9iA1 GLU 163 HA -0.12 0.31 0.75 -0.75 4.29 4.47 1o9iA1 GLU 163 HB2 -0.04 0.00 0.08 -0.04 2.09 2.09 1o9iA1 GLU 163 HB3 -0.05 0.00 0.16 -0.04 1.99 2.07 1o9iA1 GLU 163 HG2 -0.07 0.08 0.08 -0.04 2.34 2.38 1o9iA1 GLU 163 HG3 -0.05 0.03 -0.21 -0.04 2.34 2.06 1o9iA1 ASP 164 H -0.06 0.08 0.02 -0.55 8.40 7.90 1o9iA1 ASP 164 HA -0.03 0.09 0.48 -0.75 4.63 4.41 1o9iA1 ASP 164 HB2 -0.03 0.13 0.16 -0.04 2.71 2.94 1o9iA1 ASP 164 HB3 -0.03 0.02 0.21 -0.04 2.70 2.86 1o9iA1 GLU 165 H -0.03 0.21 0.28 -0.55 8.60 8.52 1o9iA1 GLU 165 HA -0.02 0.16 0.39 -0.75 4.29 4.06 1o9iA1 GLU 165 HB2 -0.01 -0.02 0.17 -0.04 2.09 2.19 1o9iA1 GLU 165 HB3 0.00 0.03 0.08 -0.04 1.99 2.06 1o9iA1 GLU 165 HG2 -0.02 0.09 0.12 -0.04 2.34 2.49 1o9iA1 GLU 165 HG3 -0.00 0.02 0.06 -0.04 2.34 2.38 1o9iA1 GLY 166 H -0.03 -0.04 -0.05 -0.55 8.43 7.76 1o9iA1 GLY 166 HA2 -0.02 0.14 0.52 -0.51 4.01 4.15 1o9iA1 GLY 166 HA3 -0.04 0.11 0.37 -0.51 4.01 3.94 1o9iA1 VAL 167 H -0.02 -0.04 -0.16 -0.55 8.24 7.47 1o9iA1 VAL 167 HA 0.02 0.10 0.34 -0.75 4.13 3.83 1o9iA1 VAL 167 HB -0.02 0.07 0.07 -0.04 2.12 2.20 1o9iA1 VAL 167 HG13 0.02 0.02 -0.14 -0.04 0.97 0.84 1o9iA1 VAL 167 HG23 -0.00 -0.02 0.02 -0.04 0.95 0.90 1o9iA1 ARG 168 H -0.01 0.54 -0.20 -0.55 8.46 8.24 1o9iA1 ARG 168 HA 0.09 0.03 0.39 -0.75 4.34 4.10 1o9iA1 ARG 168 HB2 -0.01 0.00 0.07 -0.04 1.90 1.92 1o9iA1 ARG 168 HB3 0.13 -0.02 -0.02 -0.04 1.80 1.85 1o9iA1 ARG 168 HG2 -0.48 0.02 0.02 -0.04 1.67 1.19 1o9iA1 ARG 168 HG3 -0.18 -0.01 -0.11 -0.04 1.67 1.32 1o9iA1 ARG 168 HD2 -0.22 -0.06 -0.29 -0.04 3.22 2.61 1o9iA1 ARG 168 HD3 -0.33 -0.06 -0.05 -0.04 3.22 2.73 1o9iA1 ASP 169 H 0.06 0.43 -0.33 -0.55 8.40 8.02 1o9iA1 ASP 169 HA 0.14 0.01 0.39 -0.75 4.63 4.41 1o9iA1 ASP 169 HB2 0.07 0.06 0.15 -0.04 2.71 2.95 1o9iA1 ASP 169 HB3 0.08 0.12 0.17 -0.04 2.70 3.02 1o9iA1 MET 170 H 0.11 0.42 -0.19 -0.55 8.47 8.26 1o9iA1 MET 170 HA 0.27 0.06 0.47 -0.75 4.52 4.57 1o9iA1 MET 170 HB2 0.10 0.02 0.10 -0.04 2.15 2.32 1o9iA1 MET 170 HB3 0.09 0.08 0.11 -0.04 2.03 2.26 1o9iA1 MET 170 HG2 0.11 -0.11 -0.15 -0.04 2.63 2.44 1o9iA1 MET 170 HG3 0.14 0.16 0.09 -0.04 2.56 2.91 1o9iA1 MET 170 HE3 0.06 -0.01 -0.08 -0.04 2.10 2.03 1o9iA1 LEU 171 H 0.11 0.56 -0.12 -0.55 8.37 8.37 1o9iA1 LEU 171 HA 0.06 -0.03 0.41 -0.75 4.35 4.04 1o9iA1 LEU 171 HB2 0.20 0.09 0.09 -0.04 1.64 1.98 1o9iA1 LEU 171 HB3 0.13 -0.01 -0.00 -0.04 1.64 1.71 1o9iA1 LEU 171 HG 0.08 0.20 -0.02 -0.04 1.64 1.86 1o9iA1 LEU 171 HD13 0.09 -0.00 -0.23 -0.04 0.93 0.74 1o9iA1 LEU 171 HD23 0.06 -0.02 -0.04 -0.04 0.89 0.85 1o9iA1 LYS 172 H 0.11 0.68 -0.19 -0.55 8.42 8.46 1o9iA1 LYS 172 HA -0.04 -0.01 0.42 -0.75 4.32 3.94 1o9iA1 LYS 172 HB2 0.08 0.13 0.15 -0.04 1.87 2.19 1o9iA1 LYS 172 HB3 0.00 -0.07 0.03 -0.04 1.79 1.71 1o9iA1 LYS 172 HG2 -0.03 -0.05 0.02 -0.04 1.46 1.35 1o9iA1 LYS 172 HG3 0.19 0.12 0.05 -0.04 1.46 1.78 1o9iA1 LYS 172 HD2 0.14 0.00 -0.15 -0.04 1.69 1.64 1o9iA1 LYS 172 HD3 0.07 -0.04 -0.02 -0.04 1.68 1.65 1o9iA1 LYS 172 HE2 0.08 -0.02 -0.02 -0.04 2.99 2.99 1o9iA1 LYS 172 HE3 0.34 0.01 -0.06 -0.04 2.99 3.24 1o9iA1 PHE 173 H 0.07 0.49 -0.22 -0.55 8.34 8.12 1o9iA1 PHE 173 HA -0.30 0.03 0.62 -0.75 4.62 4.21 1o9iA1 PHE 173 HB2 -1.07 0.01 0.14 -0.04 3.15 2.20 1o9iA1 PHE 173 HB3 -0.31 0.20 0.21 -0.04 3.06 3.12 1o9iA1 PHE 173 HD2 -0.44 0.03 -0.05 -0.04 7.28 6.79 1o9iA1 PHE 173 HE2 -0.05 -0.01 -0.06 -0.04 7.38 7.22 1o9iA1 PHE 173 HZ 0.06 0.01 -0.07 -0.04 7.32 7.28 1o9iA1 LEU 174 H -0.00 0.57 -0.05 -0.55 8.37 8.35 1o9iA1 LEU 174 HA -0.36 -0.02 0.42 -0.75 4.35 3.63 1o9iA1 LEU 174 HB2 -0.04 0.11 0.16 -0.04 1.64 1.84 1o9iA1 LEU 174 HB3 -0.10 -0.05 0.05 -0.04 1.64 1.49 1o9iA1 LEU 174 HG 0.06 0.17 0.07 -0.04 1.64 1.89 1o9iA1 LEU 174 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.84 1o9iA1 LEU 174 HD23 -0.41 -0.02 -0.01 -0.04 0.89 0.41 1o9iA1 LEU 175 H -0.11 0.68 -0.13 -0.55 8.37 8.27 1o9iA1 LEU 175 HA -0.10 -0.00 0.38 -0.75 4.35 3.87 1o9iA1 LEU 175 HB2 -0.12 0.14 0.12 -0.04 1.64 1.74 1o9iA1 LEU 175 HB3 -0.12 -0.05 -0.00 -0.04 1.64 1.43 1o9iA1 LEU 175 HG -0.06 0.22 -0.01 -0.04 1.64 1.75 1o9iA1 LEU 175 HD13 -0.18 -0.02 -0.05 -0.04 0.93 0.65 1o9iA1 LEU 175 HD23 -0.07 -0.03 -0.04 -0.04 0.89 0.71 1o9iA1 ALA 176 H -0.24 0.40 -0.37 -0.55 8.40 7.64 1o9iA1 ALA 176 HA -0.17 0.01 0.44 -0.75 4.34 3.86 1o9iA1 ALA 176 HB3 -0.24 0.04 0.14 -0.04 1.41 1.30 1o9iA1 ARG 177 H -0.51 0.61 0.02 -0.55 8.46 8.03 1o9iA1 ARG 177 HA -0.42 0.01 0.56 -0.75 4.34 3.74 1o9iA1 ARG 177 HB2 -0.42 0.07 0.14 -0.04 1.90 1.65 1o9iA1 ARG 177 HB3 -0.41 -0.05 0.06 -0.04 1.80 1.35 1o9iA1 ARG 177 HG2 -1.39 0.23 0.04 -0.04 1.67 0.51 1o9iA1 ARG 177 HG3 -0.51 -0.03 -0.01 -0.04 1.67 1.08 1o9iA1 ARG 177 HD2 -0.42 -0.04 -0.06 -0.04 3.22 2.67 1o9iA1 ARG 177 HD3 -0.43 0.01 -0.01 -0.04 3.22 2.75 1o9iA1 GLU 178 H -0.24 0.71 -0.16 -0.55 8.60 8.36 1o9iA1 GLU 178 HA -0.09 -0.03 0.50 -0.75 4.29 3.91 1o9iA1 GLU 178 HB2 -0.09 0.12 0.16 -0.04 2.09 2.24 1o9iA1 GLU 178 HB3 -0.02 0.04 0.11 -0.04 1.99 2.08 1o9iA1 GLU 178 HG2 0.07 -0.05 0.03 -0.04 2.34 2.35 1o9iA1 GLU 178 HG3 -0.05 -0.02 0.03 -0.04 2.34 2.27 1o9iA1 THR 179 H -0.15 0.52 -0.15 -0.55 8.28 7.94 1o9iA1 THR 179 HA -0.07 0.02 0.61 -0.75 4.39 4.19 1o9iA1 THR 179 HB -0.13 0.21 0.26 -0.04 4.32 4.62 1o9iA1 THR 179 HG23 -0.07 -0.03 -0.07 -0.04 1.22 1.01 1o9iA1 GLN 180 H -0.19 0.54 -0.09 -0.55 8.47 8.19 1o9iA1 GLN 180 HA -0.09 -0.01 0.34 -0.75 4.36 3.85 1o9iA1 GLN 180 HB2 -0.13 -0.00 0.13 -0.04 2.15 2.11 1o9iA1 GLN 180 HB3 -0.25 0.17 0.23 -0.04 2.02 2.13 1o9iA1 GLN 180 HG2 -0.04 0.00 -0.01 -0.04 2.40 2.31 1o9iA1 GLN 180 HG3 0.03 -0.01 -0.32 -0.04 2.39 2.05 1o9iA1 GLN 180 HE21 -0.05 -0.01 0.01 -0.04 6.97 6.88 1o9iA1 GLN 180 HE22 -0.05 0.01 -0.03 -0.04 7.69 7.57 1o9iA1 HIS 181 H -0.20 0.62 -0.10 -0.55 8.41 8.19 1o9iA1 HIS 181 HA -0.41 -0.01 0.45 -0.75 4.63 3.90 1o9iA1 HIS 181 HB2 0.01 0.06 0.15 -0.04 3.26 3.44 1o9iA1 HIS 181 HB3 -0.07 -0.05 0.03 -0.04 3.20 3.08 1o9iA1 HIS 181 HD2 -0.18 -0.08 -0.10 -0.04 6.97 6.57 1o9iA1 HIS 181 HE1 0.12 -0.03 -0.06 -0.04 7.75 7.74 1o9iA1 GLN 182 H 0.02 0.71 -0.10 -0.55 8.47 8.55 1o9iA1 GLN 182 HA 0.11 -0.02 0.48 -0.75 4.36 4.18 1o9iA1 GLN 182 HB2 -0.02 0.13 0.23 -0.04 2.15 2.45 1o9iA1 GLN 182 HB3 -0.00 -0.08 0.01 -0.04 2.02 1.91 1o9iA1 GLN 182 HG2 0.01 -0.02 0.00 -0.04 2.40 2.35 1o9iA1 GLN 182 HG3 0.02 0.17 0.01 -0.04 2.39 2.55 1o9iA1 GLN 182 HE21 -0.05 -0.06 -0.01 -0.04 6.97 6.81 1o9iA1 GLN 182 HE22 -0.03 0.18 -0.15 -0.04 7.69 7.64 1o9iA1 LEU 183 H -0.04 0.66 -0.17 -0.55 8.37 8.28 1o9iA1 LEU 183 HA -0.01 -0.00 0.42 -0.75 4.35 4.00 1o9iA1 LEU 183 HB2 -0.05 0.11 0.17 -0.04 1.64 1.83 1o9iA1 LEU 183 HB3 -0.03 -0.08 0.01 -0.04 1.64 1.50 1o9iA1 LEU 183 HG -0.04 0.12 0.08 -0.04 1.64 1.75 1o9iA1 LEU 183 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 1o9iA1 LEU 183 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.81 1o9iA1 GLN 184 H -0.13 0.75 0.03 -0.55 8.47 8.57 1o9iA1 GLN 184 HA -0.06 -0.00 0.45 -0.75 4.36 3.99 1o9iA1 GLN 184 HB2 -0.16 -0.07 0.09 -0.04 2.15 1.97 1o9iA1 GLN 184 HB3 -0.14 0.05 0.13 -0.04 2.02 2.02 1o9iA1 GLN 184 HG2 -0.54 0.18 0.26 -0.04 2.40 2.26 1o9iA1 GLN 184 HG3 -0.92 -0.05 -0.09 -0.04 2.39 1.29 1o9iA1 GLN 184 HE21 -0.60 -0.01 0.00 -0.04 6.97 6.32 1o9iA1 GLN 184 HE22 -1.61 -0.00 -0.00 -0.04 7.69 6.03 1o9iA1 PHE 185 H -0.15 0.63 -0.18 -0.55 8.34 8.09 1o9iA1 PHE 185 HA -0.06 -0.03 0.50 -0.75 4.62 4.27 1o9iA1 PHE 185 HB2 -0.06 0.18 0.11 -0.04 3.15 3.35 1o9iA1 PHE 185 HB3 -0.07 -0.01 0.07 -0.04 3.06 3.01 1o9iA1 PHE 185 HD2 -0.11 -0.00 -0.14 -0.04 7.28 6.99 1o9iA1 PHE 185 HE2 -0.41 -0.01 -0.07 -0.04 7.38 6.84 1o9iA1 PHE 185 HZ -1.23 -0.01 -0.02 -0.04 7.32 6.02 1o9iA1 MET 186 H 0.07 0.59 -0.14 -0.55 8.47 8.45 1o9iA1 MET 186 HA 0.04 -0.00 0.47 -0.75 4.52 4.27 1o9iA1 MET 186 HB2 0.02 0.15 0.19 -0.04 2.15 2.47 1o9iA1 MET 186 HB3 0.02 -0.07 -0.00 -0.04 2.03 1.93 1o9iA1 MET 186 HG2 0.02 -0.08 0.05 -0.04 2.63 2.58 1o9iA1 MET 186 HG3 0.03 0.22 0.10 -0.04 2.56 2.87 1o9iA1 MET 186 HE3 -0.01 -0.01 -0.07 -0.04 2.10 1.98 1o9iA1 LYS 187 H 0.02 0.56 -0.14 -0.55 8.42 8.32 1o9iA1 LYS 187 HA 0.03 0.02 0.48 -0.75 4.32 4.09 1o9iA1 LYS 187 HB2 0.01 0.04 0.12 -0.04 1.87 2.01 1o9iA1 LYS 187 HB3 0.03 0.12 0.20 -0.04 1.79 2.10 1o9iA1 LYS 187 HG2 0.03 -0.00 -0.00 -0.04 1.46 1.45 1o9iA1 LYS 187 HG3 0.07 -0.04 -0.20 -0.04 1.46 1.24 1o9iA1 LYS 187 HD2 0.04 -0.02 0.00 -0.04 1.69 1.66 1o9iA1 LYS 187 HD3 0.03 -0.04 0.09 -0.04 1.68 1.73 1o9iA1 LYS 187 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 1o9iA1 LYS 187 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 1o9iA1 ALA 188 H 0.06 0.61 -0.07 -0.55 8.40 8.45 1o9iA1 ALA 188 HA 0.05 -0.02 0.43 -0.75 4.34 4.05 1o9iA1 ALA 188 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 1o9iA1 GLN 189 H 0.01 0.72 -0.13 -0.55 8.47 8.51 1o9iA1 GLN 189 HA -0.05 -0.05 0.45 -0.75 4.36 3.95 1o9iA1 GLN 189 HB2 0.00 0.01 0.03 -0.04 2.15 2.16 1o9iA1 GLN 189 HB3 0.01 0.16 0.20 -0.04 2.02 2.35 1o9iA1 GLN 189 HG2 0.01 -0.02 -0.27 -0.04 2.40 2.08 1o9iA1 GLN 189 HG3 0.00 -0.02 0.02 -0.04 2.39 2.35 1o9iA1 GLN 189 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.93 1o9iA1 GLN 189 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.62 1o9iA1 GLU 190 H 0.01 0.66 -0.15 -0.55 8.60 8.58 1o9iA1 GLU 190 HA 0.01 0.01 0.42 -0.75 4.29 3.98 1o9iA1 GLU 190 HB2 0.02 0.10 0.19 -0.04 2.09 2.37 1o9iA1 GLU 190 HB3 0.02 -0.05 0.04 -0.04 1.99 1.95 1o9iA1 GLU 190 HG2 0.02 -0.05 0.04 -0.04 2.34 2.30 1o9iA1 GLU 190 HG3 0.02 0.13 0.10 -0.04 2.34 2.55 1o9iA1 GLU 191 H 0.02 0.60 -0.10 -0.55 8.60 8.57 1o9iA1 GLU 191 HA 0.04 0.03 0.47 -0.75 4.29 4.07 1o9iA1 GLU 191 HB2 0.12 0.08 0.17 -0.04 2.09 2.42 1o9iA1 GLU 191 HB3 0.15 -0.08 0.04 -0.04 1.99 2.06 1o9iA1 GLU 191 HG2 0.06 -0.03 0.04 -0.04 2.34 2.37 1o9iA1 GLU 191 HG3 0.07 0.20 0.10 -0.04 2.34 2.66 1o9iA1 LEU 192 H -0.05 0.62 -0.14 -0.55 8.37 8.26 1o9iA1 LEU 192 HA 0.09 -0.01 0.48 -0.75 4.35 4.16 1o9iA1 LEU 192 HB2 -0.05 0.19 0.17 -0.04 1.64 1.90 1o9iA1 LEU 192 HB3 0.09 -0.16 0.01 -0.04 1.64 1.54 1o9iA1 LEU 192 HG -0.41 0.08 0.04 -0.04 1.64 1.30 1o9iA1 LEU 192 HD13 -0.37 -0.05 -0.24 -0.04 0.93 0.23 1o9iA1 LEU 192 HD23 0.12 -0.04 0.00 -0.04 0.89 0.93 1o9iA1 GLU 193 H 0.03 0.70 -0.05 -0.55 8.60 8.72 1o9iA1 GLU 193 HA 0.07 0.17 0.46 -0.75 4.29 4.23 1o9iA1 GLU 193 HB2 0.02 0.11 0.13 -0.04 2.09 2.32 1o9iA1 GLU 193 HB3 0.03 -0.08 -0.14 -0.04 1.99 1.75 1o9iA1 GLU 193 HG2 0.03 0.05 0.03 -0.04 2.34 2.40 1o9iA1 GLU 193 HG3 0.03 0.02 0.06 -0.04 2.34 2.41 1o9iA1 GLU 194 H 0.02 0.52 -0.22 -0.55 8.60 8.37 1o9iA1 GLU 194 HA 0.00 0.02 0.43 -0.75 4.29 3.99 1o9iA1 GLU 194 HB2 0.01 0.00 0.20 -0.04 2.09 2.26 1o9iA1 GLU 194 HB3 -0.01 0.00 0.06 -0.04 1.99 2.00 1o9iA1 GLU 194 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 1o9iA1 GLU 194 HG3 0.01 0.06 0.06 -0.04 2.34 2.43 1o9iA1 LYS 195 H -0.04 0.29 -0.30 -0.55 8.42 7.81 1o9iA1 LYS 195 HA -0.15 0.08 0.49 -0.75 4.32 3.98 1o9iA1 LYS 195 HB2 -0.16 0.00 0.12 -0.04 1.87 1.79 1o9iA1 LYS 195 HB3 -0.36 0.02 0.21 -0.04 1.79 1.61 1o9iA1 LYS 195 HG2 -1.15 -0.00 -0.16 -0.04 1.46 0.11 1o9iA1 LYS 195 HG3 -0.33 0.00 0.07 -0.04 1.46 1.16 1o9iA1 LYS 195 HD2 -0.13 -0.01 0.02 -0.04 1.69 1.53 1o9iA1 LYS 195 HD3 -0.32 -0.06 0.02 -0.04 1.68 1.28 1o9iA1 LYS 195 HE2 -0.01 -0.07 0.02 -0.04 2.99 2.89 1o9iA1 LYS 195 HE3 -0.37 0.02 0.00 -0.04 2.99 2.61 1o9iA1 TYR 196 H 0.05 0.51 0.09 -0.55 8.29 8.38 1o9iA1 TYR 196 HA 0.01 0.17 0.84 -0.75 4.56 4.83 1o9iA1 TYR 196 HB2 0.00 0.10 0.11 -0.04 3.06 3.23 1o9iA1 TYR 196 HB3 0.01 -0.17 0.11 -0.04 2.98 2.88 1o9iA1 TYR 196 HD2 0.01 0.09 0.08 -0.04 7.15 7.29 1o9iA1 TYR 196 HE2 0.03 -0.03 0.03 -0.04 6.85 6.84 1o9iA1 GLY 197 H 0.08 0.40 0.08 -0.55 8.43 8.45 1o9iA1 GLY 197 HA2 0.04 0.04 0.37 -0.51 4.01 3.95 1o9iA1 GLY 197 HA3 0.06 0.14 0.92 -0.51 4.01 4.62 1o9iA1 ILE 198 H 0.04 0.13 0.15 -0.55 8.25 8.03 1o9iA1 ILE 198 HA 0.03 0.10 0.49 -0.75 4.18 4.05 1o9iA1 ILE 198 HB 0.03 0.06 0.04 -0.04 1.89 1.98 1o9iA1 ILE 198 HG12 0.03 -0.00 -0.08 -0.04 1.49 1.39 1o9iA1 ILE 198 HG13 0.03 -0.03 -0.03 -0.04 1.21 1.14 1o9iA1 ILE 198 HG23 0.03 -0.00 -0.13 -0.04 0.93 0.79 1o9iA1 ILE 198 HD13 0.03 0.01 0.02 -0.04 0.88 0.90 1o9iA1 ILE 199 H 0.04 0.06 -0.11 -0.55 8.25 7.68 1o9iA1 ILE 199 HA 0.02 0.15 0.81 -0.75 4.18 4.41 1o9iA1 ILE 199 HB 0.03 -0.01 -0.02 -0.04 1.89 1.86 1o9iA1 ILE 199 HG12 0.04 -0.09 -0.04 -0.04 1.49 1.35 1o9iA1 ILE 199 HG13 0.03 0.03 -0.03 -0.04 1.21 1.20 1o9iA1 ILE 199 HG23 0.02 0.03 -0.16 -0.04 0.93 0.78 1o9iA1 ILE 199 HD13 0.01 0.03 -0.14 -0.04 0.88 0.74 1o9iA1 VAL 200 H 0.01 0.18 0.04 -0.55 8.24 7.92 1o9iA1 VAL 200 HA 0.01 0.07 0.76 -0.75 4.13 4.21 1o9iA1 VAL 200 HB 0.01 0.04 0.07 -0.04 2.12 2.20 1o9iA1 VAL 200 HG13 -0.01 -0.03 -0.18 -0.04 0.97 0.71 1o9iA1 VAL 200 HG23 0.01 0.01 -0.23 -0.04 0.95 0.69 1o9iA1 PRO 201 HA -0.02 0.02 0.38 -0.51 4.44 4.32 1o9iA1 PRO 201 HB2 -0.01 -0.07 -0.06 -0.04 2.28 2.10 1o9iA1 PRO 201 HB3 -0.04 0.02 0.10 -0.04 2.02 2.06 1o9iA1 PRO 201 HG2 -0.01 0.05 0.02 -0.04 2.03 2.06 1o9iA1 PRO 201 HG3 -0.02 0.04 0.04 -0.04 2.03 2.05 1o9iA1 PRO 201 HD2 -0.00 0.08 0.28 -0.04 3.68 4.00 1o9iA1 PRO 201 HD3 -0.01 0.15 0.11 -0.04 3.65 3.86 1o9iA1 GLY 202 H 0.02 0.08 0.14 -0.55 8.43 8.13 1o9iA1 GLY 202 HA2 0.04 0.17 0.36 -0.51 4.01 4.07 1o9iA1 GLY 202 HA3 0.08 0.42 0.42 -0.51 4.01 4.42 1o9iA1 ASP 203 H 0.03 0.03 -0.37 -0.55 8.40 7.54 1o9iA1 ASP 203 HA 0.04 0.22 0.90 -0.75 4.63 5.03 1o9iA1 ASP 203 HB2 0.03 0.02 0.19 -0.04 2.71 2.91 1o9iA1 ASP 203 HB3 0.06 0.07 0.01 -0.04 2.70 2.80 1o9iA1 MET 204 H 0.02 0.25 -0.24 -0.55 8.47 7.95 1o9iA1 MET 204 HA 0.01 0.20 0.82 -0.75 4.52 4.80 1o9iA1 MET 204 HB2 0.01 0.13 -0.06 -0.04 2.15 2.19 1o9iA1 MET 204 HB3 0.00 -0.04 0.12 -0.04 2.03 2.07 1o9iA1 MET 204 HG2 0.00 -0.15 -0.46 -0.04 2.63 1.99 1o9iA1 MET 204 HG3 -0.00 0.04 -0.08 -0.04 2.56 2.48 1o9iA1 MET 204 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.04 1o9iA1 LYS 205 H 0.02 0.20 0.02 -0.55 8.42 8.11 1o9iA1 LYS 205 HA 0.03 0.09 0.31 -0.75 4.32 4.00 1o9iA1 LYS 205 HB2 0.03 0.05 0.12 -0.04 1.87 2.03 1o9iA1 LYS 205 HB3 0.03 0.01 0.08 -0.04 1.79 1.87 1o9iA1 LYS 205 HG2 0.03 0.02 -0.10 -0.04 1.46 1.37 1o9iA1 LYS 205 HG3 0.05 -0.01 0.06 -0.04 1.46 1.52 1o9iA1 LYS 205 HD2 0.04 0.00 0.03 -0.04 1.69 1.72 1o9iA1 LYS 205 HD3 0.03 0.02 0.00 -0.04 1.68 1.69 1o9iA1 LYS 205 HE2 0.01 0.03 -0.01 -0.04 2.99 2.99 1o9iA1 LYS 205 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1o9iA1 GLU 206 H 0.02 0.06 -0.26 -0.55 8.60 7.87 1o9iA1 GLU 206 HA 0.02 0.14 0.48 -0.75 4.29 4.17 1o9iA1 GLU 206 HB2 0.01 0.03 0.08 -0.04 2.09 2.17 1o9iA1 GLU 206 HB3 0.01 -0.04 0.04 -0.04 1.99 1.96 1o9iA1 GLU 206 HG2 0.01 0.08 -0.49 -0.04 2.34 1.90 1o9iA1 GLU 206 HG3 0.01 0.00 -0.07 -0.04 2.34 2.24 1o9iA1 ILE 207 H 0.01 0.19 -0.45 -0.55 8.25 7.45 1o9iA1 ILE 207 HA -0.01 0.13 0.66 -0.75 4.18 4.19 1o9iA1 ILE 207 HB -0.01 0.08 0.13 -0.04 1.89 2.04 1o9iA1 ILE 207 HG12 0.00 -0.14 -0.08 -0.04 1.49 1.24 1o9iA1 ILE 207 HG13 -0.00 0.00 0.04 -0.04 1.21 1.20 1o9iA1 ILE 207 HG23 -0.04 -0.00 -0.07 -0.04 0.93 0.78 1o9iA1 ILE 207 HD13 -0.00 0.02 -0.05 -0.04 0.88 0.80 1o9iA1 GLU 208 H -0.00 0.28 -0.01 -0.55 8.60 8.33 1o9iA1 GLU 208 HA -0.08 0.02 0.25 -0.75 4.29 3.73 1o9iA1 GLU 208 HB2 0.03 -0.03 0.01 -0.04 2.09 2.06 1o9iA1 GLU 208 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 1o9iA1 GLU 208 HG2 0.04 0.20 0.04 -0.04 2.34 2.58 1o9iA1 GLU 208 HG3 0.07 -0.10 -0.44 -0.04 2.34 1.83 1o9iA1 HIS 209 H 0.03 0.13 0.09 -0.55 8.41 8.12 1o9iA1 HIS 209 HA 0.06 0.16 0.68 -0.75 4.63 4.77 1o9iA1 HIS 209 HB2 0.25 -0.01 0.21 -0.04 3.26 3.68 1o9iA1 HIS 209 HB3 0.23 -0.07 0.10 -0.04 3.20 3.42 1o9iA1 HIS 209 HD2 0.10 -0.01 0.03 -0.04 6.97 7.05 1o9iA1 HIS 209 HE1 0.05 0.02 0.00 -0.04 7.75 7.77 1o9iA1 SER 210 H 0.10 0.40 0.10 -0.55 8.46 8.52 1o9iA1 SER 210 HA 0.10 0.04 0.16 -0.75 4.49 4.03 1o9iA1 SER 210 HB2 0.03 0.01 0.10 -0.04 3.95 4.04 1o9iA1 SER 210 HB3 0.02 -0.01 -0.07 -0.04 3.93 3.83 1o9iA1 GLU 211 H -0.08 0.10 -0.31 -0.55 8.60 7.76 1o9iA1 GLU 211 HA -0.12 0.08 0.36 -0.75 4.29 3.86 1o9iA1 GLU 211 HB2 -0.33 0.02 0.07 -0.04 2.09 1.82 1o9iA1 GLU 211 HB3 -0.23 -0.01 0.07 -0.04 1.99 1.77 1o9iA1 GLU 211 HG2 -0.69 -0.04 -0.06 -0.04 2.34 1.51 1o9iA1 GLU 211 HG3 -1.94 0.05 -0.28 -0.04 2.34 0.13 1o9iA1 PHE 212 H 0.02 0.45 -0.30 -0.55 8.34 7.96 1o9iA1 PHE 212 HA 0.06 0.16 0.83 -0.75 4.62 4.91 1o9iA1 PHE 212 HB2 0.08 0.10 0.04 -0.04 3.15 3.32 1o9iA1 PHE 212 HB3 0.06 -0.00 0.15 -0.04 3.06 3.22 1o9iA1 PHE 212 HD2 0.06 0.04 0.00 -0.04 7.28 7.34 1o9iA1 PHE 212 HE2 -0.04 0.00 -0.03 -0.04 7.38 7.27 1o9iA1 PHE 212 HZ -0.02 0.01 -0.03 -0.04 7.32 7.23 1o9iA1 SER 213 H 0.15 0.51 -0.22 -0.55 8.46 8.35 1o9iA1 SER 213 HA 0.10 0.12 0.37 -0.75 4.49 4.33 1o9iA1 SER 213 HB2 0.09 -0.03 0.05 -0.04 3.95 4.01 1o9iA1 SER 213 HB3 0.14 -0.05 -0.01 -0.04 3.93 3.97 1o9iA1 HIS 214 H 0.21 0.12 -0.29 -0.55 8.41 7.91 1o9iA1 HIS 214 HA 0.17 0.20 0.79 -0.75 4.63 5.04 1o9iA1 HIS 214 HB2 0.04 -0.00 -0.02 -0.04 3.26 3.24 1o9iA1 HIS 214 HB3 0.05 0.12 0.15 -0.04 3.20 3.48 1o9iA1 HIS 214 HD2 -0.22 0.06 -0.22 -0.04 6.97 6.54 1o9iA1 HIS 214 HE1 0.00 -0.02 -0.10 -0.04 7.75 7.59 1o9iA1 VAL 215 H 0.16 0.26 -0.23 -0.55 8.24 7.88 1o9iA1 VAL 215 HA 0.16 0.12 0.70 -0.75 4.13 4.36 1o9iA1 VAL 215 HB 0.15 0.04 0.05 -0.04 2.12 2.32 1o9iA1 VAL 215 HG13 0.05 -0.02 -0.37 -0.04 0.97 0.60 1o9iA1 VAL 215 HG23 0.11 -0.03 -0.06 -0.04 0.95 0.92 1o9iA1 LEU 216 H 0.12 0.76 0.26 -0.55 8.37 8.97 1o9iA1 LEU 216 HA -0.03 0.08 0.64 -0.75 4.35 4.29 1o9iA1 LEU 216 HB2 -0.04 0.08 0.09 -0.04 1.64 1.74 1o9iA1 LEU 216 HB3 0.17 -0.09 0.13 -0.04 1.64 1.81 1o9iA1 LEU 216 HG -0.20 0.01 0.01 -0.04 1.64 1.42 1o9iA1 LEU 216 HD13 -0.28 0.02 -0.04 -0.04 0.93 0.59 1o9iA1 LEU 216 HD23 0.06 -0.01 -0.29 -0.04 0.89 0.62 1o9iA1 MET 217 H 0.01 0.21 0.15 -0.55 8.47 8.29 1o9iA1 MET 217 HA -0.20 0.14 0.83 -0.75 4.52 4.54 1o9iA1 MET 217 HB2 0.19 -0.00 0.15 -0.04 2.15 2.45 1o9iA1 MET 217 HB3 -0.17 0.01 -0.05 -0.04 2.03 1.79 1o9iA1 MET 217 HG2 -0.05 -0.02 -0.10 -0.04 2.63 2.41 1o9iA1 MET 217 HG3 0.05 0.11 -0.22 -0.04 2.56 2.46 1o9iA1 MET 217 HE3 0.10 0.01 -0.00 -0.04 2.10 2.17 1o9iA1 ASN 218 H -0.36 0.65 0.18 -0.55 8.53 8.45 1o9iA1 ASN 218 HA -0.03 -0.04 0.49 -0.75 4.76 4.42 1o9iA1 ASN 218 HB2 -0.43 -0.11 0.04 -0.04 2.88 2.34 1o9iA1 ASN 218 HB3 -0.26 0.23 0.32 -0.04 2.79 3.04 1o9iA1 ASN 218 HD21 0.06 -0.03 0.00 -0.04 7.03 7.02 1o9iA1 ASN 218 HD22 -0.03 0.36 0.22 -0.04 7.74 8.25 1o9iA1 PHE 219 H 0.17 0.27 0.25 -0.55 8.34 8.47 1o9iA1 PHE 219 HA -0.03 0.19 0.60 -0.75 4.62 4.62 1o9iA1 PHE 219 HB2 -0.03 -0.00 0.11 -0.04 3.15 3.19 1o9iA1 PHE 219 HB3 -0.02 -0.02 0.05 -0.04 3.06 3.03 1o9iA1 PHE 219 HD2 -0.03 0.08 -0.00 -0.04 7.28 7.28 1o9iA1 PHE 219 HE2 -0.04 -0.01 -0.06 -0.04 7.38 7.23 1o9iA1 PHE 219 HZ -0.05 -0.01 -0.08 -0.04 7.32 7.15 1o9iA1 SER 220 H 0.10 0.09 -0.01 -0.55 8.46 8.09 1o9iA1 SER 220 HA 0.06 0.19 0.88 -0.75 4.49 4.87 1o9iA1 SER 220 HB2 0.06 0.05 0.02 -0.04 3.95 4.04 1o9iA1 SER 220 HB3 0.06 -0.02 0.06 -0.04 3.93 3.99 1o9iA1 ASP 221 H 0.04 0.11 0.13 -0.55 8.40 8.13 1o9iA1 ASP 221 HA 0.03 0.24 0.12 -0.75 4.63 4.27 1o9iA1 ASP 221 HB2 0.02 0.02 0.12 -0.04 2.71 2.84 1o9iA1 ASP 221 HB3 0.02 0.04 0.07 -0.04 2.70 2.79 1o9iA1 GLY 222 H 0.04 -0.03 -0.29 -0.55 8.43 7.60 1o9iA1 GLY 222 HA2 0.03 0.09 0.62 -0.51 4.01 4.24 1o9iA1 GLY 222 HA3 0.04 -0.05 0.31 -0.51 4.01 3.81 1o9iA1 ASP 223 H 0.03 0.12 0.16 -0.55 8.40 8.16 1o9iA1 ASP 223 HA 0.09 0.33 1.03 -0.75 4.63 5.33 1o9iA1 ASP 223 HB2 0.00 -0.03 0.17 -0.04 2.71 2.82 1o9iA1 ASP 223 HB3 0.05 0.14 -0.03 -0.04 2.70 2.82 1o9iA1 GLY 224 H 0.04 0.09 -0.04 -0.55 8.43 7.97 1o9iA1 GLY 224 HA2 -0.01 0.11 0.38 -0.51 4.01 3.99 1o9iA1 GLY 224 HA3 0.03 0.07 0.30 -0.51 4.01 3.89 1o9iA1 SER 225 H 0.11 0.12 -0.35 -0.55 8.46 7.80 1o9iA1 SER 225 HA 0.27 0.11 0.30 -0.75 4.49 4.42 1o9iA1 SER 225 HB2 0.21 0.03 0.04 -0.04 3.95 4.19 1o9iA1 SER 225 HB3 0.16 -0.02 0.00 -0.04 3.93 4.03 1o9iA1 LYS 226 H -0.03 0.39 -0.49 -0.55 8.42 7.74 1o9iA1 LYS 226 HA -0.77 0.02 0.40 -0.75 4.32 3.22 1o9iA1 LYS 226 HB2 -0.41 -0.01 0.10 -0.04 1.87 1.51 1o9iA1 LYS 226 HB3 -0.23 0.09 0.04 -0.04 1.79 1.66 1o9iA1 LYS 226 HG2 -0.36 0.02 0.02 -0.04 1.46 1.10 1o9iA1 LYS 226 HG3 -1.31 -0.05 0.07 -0.04 1.46 0.13 1o9iA1 LYS 226 HD2 -0.24 -0.01 0.00 -0.04 1.69 1.40 1o9iA1 LYS 226 HD3 -0.16 0.02 0.01 -0.04 1.68 1.50 1o9iA1 LYS 226 HE2 -0.06 -0.00 -0.01 -0.04 2.99 2.88 1o9iA1 LYS 226 HE3 -0.13 0.02 -0.01 -0.04 2.99 2.83 1o9iA1 ALA 227 H -0.08 0.41 -0.35 -0.55 8.40 7.82 1o9iA1 ALA 227 HA -0.10 0.08 0.39 -0.75 4.34 3.94 1o9iA1 ALA 227 HB3 -0.17 -0.00 0.08 -0.04 1.41 1.27 1o9iA1 PHE 228 H 0.11 0.42 -0.38 -0.55 8.34 7.94 1o9iA1 PHE 228 HA 0.02 0.07 0.65 -0.75 4.62 4.61 1o9iA1 PHE 228 HB2 -0.10 0.16 0.03 -0.04 3.15 3.20 1o9iA1 PHE 228 HB3 -0.30 -0.06 -0.03 -0.04 3.06 2.63 1o9iA1 PHE 228 HD2 -0.09 0.07 0.05 -0.04 7.28 7.26 1o9iA1 PHE 228 HE2 -0.04 -0.03 -0.04 -0.04 7.38 7.23 1o9iA1 PHE 228 HZ -0.04 -0.02 -0.04 -0.04 7.32 7.19 1o9iA1 GLU 229 H 0.04 0.42 -0.27 -0.55 8.60 8.25 1o9iA1 GLU 229 HA 0.21 0.00 0.26 -0.75 4.29 4.01 1o9iA1 GLU 229 HB2 -0.05 -0.08 0.08 -0.04 2.09 2.00 1o9iA1 GLU 229 HB3 -0.05 0.10 0.12 -0.04 1.99 2.12 1o9iA1 GLU 229 HG2 0.07 0.05 -0.21 -0.04 2.34 2.20 1o9iA1 GLU 229 HG3 0.15 -0.09 -0.01 -0.04 2.34 2.34 1o9iA1 GLY 230 H 0.18 0.62 0.29 -0.55 8.43 8.98 1o9iA1 GLY 230 HA2 0.08 -0.03 0.39 -0.51 4.01 3.95 1o9iA1 GLY 230 HA3 0.07 0.05 0.57 -0.51 4.01 4.19 1o9iA1 GLN 231 H 0.23 0.51 -0.42 -0.55 8.47 8.24 1o9iA1 GLN 231 HA 0.09 0.04 0.58 -0.75 4.36 4.33 1o9iA1 GLN 231 HB2 0.44 0.07 0.09 -0.04 2.15 2.71 1o9iA1 GLN 231 HB3 0.21 -0.03 -0.00 -0.04 2.02 2.16 1o9iA1 GLN 231 HG2 0.06 -0.05 0.00 -0.04 2.40 2.37 1o9iA1 GLN 231 HG3 0.09 0.19 -0.04 -0.04 2.39 2.58 1o9iA1 GLN 231 HE21 -0.06 -0.07 -0.02 -0.04 6.97 6.78 1o9iA1 GLN 231 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.63 1o9iA1 VAL 232 H 0.05 0.13 0.13 -0.55 8.24 8.00 1o9iA1 VAL 232 HA -0.07 0.06 0.47 -0.75 4.13 3.84 1o9iA1 VAL 232 HB 0.01 -0.04 0.10 -0.04 2.12 2.15 1o9iA1 VAL 232 HG13 -0.03 0.06 -0.27 -0.04 0.97 0.68 1o9iA1 VAL 232 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.89 1o9iA1 ALA 233 H -0.30 0.62 0.21 -0.55 8.40 8.39 1o9iA1 ALA 233 HA -0.13 0.11 0.49 -0.75 4.34 4.05 1o9iA1 ALA 233 HB3 -0.59 -0.00 0.10 -0.04 1.41 0.88 1o9iA1 LYS 234 H 0.02 0.16 0.14 -0.55 8.42 8.19 1o9iA1 LYS 234 HA 0.02 0.15 0.20 -0.75 4.32 3.93 1o9iA1 LYS 234 HB2 0.05 0.01 0.14 -0.04 1.87 2.03 1o9iA1 LYS 234 HB3 0.03 -0.00 0.05 -0.04 1.79 1.82 1o9iA1 LYS 234 HG2 0.03 -0.01 0.02 -0.04 1.46 1.45 1o9iA1 LYS 234 HG3 0.03 0.03 0.11 -0.04 1.46 1.58 1o9iA1 LYS 234 HD2 0.04 0.00 0.03 -0.04 1.69 1.72 1o9iA1 LYS 234 HD3 0.03 0.01 0.02 -0.04 1.68 1.70 1o9iA1 LYS 234 HE2 0.03 -0.00 0.00 -0.04 2.99 2.97 1o9iA1 LYS 234 HE3 0.02 -0.00 0.00 -0.04 2.99 2.97 1o9iA1 ASP 235 H 0.01 0.02 -0.41 -0.55 8.40 7.48 1o9iA1 ASP 235 HA 0.02 0.19 0.74 -0.75 4.63 4.83 1o9iA1 ASP 235 HB2 0.05 0.03 0.14 -0.04 2.71 2.90 1o9iA1 ASP 235 HB3 0.05 -0.04 0.02 -0.04 2.70 2.69 1o9iA1 GLY 236 H -0.02 0.64 -0.32 -0.55 8.43 8.18 1o9iA1 GLY 236 HA2 -0.02 0.04 0.22 -0.51 4.01 3.74 1o9iA1 GLY 236 HA3 -0.02 0.11 0.45 -0.51 4.01 4.05 1o9iA1 GLU 237 H -0.05 -0.00 -0.30 -0.55 8.60 7.70 1o9iA1 GLU 237 HA -0.12 0.17 0.82 -0.75 4.29 4.42 1o9iA1 GLU 237 HB2 -0.27 0.03 -0.06 -0.04 2.09 1.75 1o9iA1 GLU 237 HB3 -0.46 -0.07 -0.03 -0.04 1.99 1.39 1o9iA1 GLU 237 HG2 -0.32 0.27 -0.12 -0.04 2.34 2.12 1o9iA1 GLU 237 HG3 -0.23 -0.04 0.06 -0.04 2.34 2.10 1o9iA1 LYS 238 H -0.08 0.12 0.12 -0.55 8.42 8.02 1o9iA1 LYS 238 HA -0.11 0.14 0.64 -0.75 4.32 4.24 1o9iA1 LYS 238 HB2 -0.00 -0.08 0.03 -0.04 1.87 1.77 1o9iA1 LYS 238 HB3 0.05 0.09 -0.07 -0.04 1.79 1.82 1o9iA1 LYS 238 HG2 0.00 0.09 -0.27 -0.04 1.46 1.24 1o9iA1 LYS 238 HG3 -0.03 -0.07 -0.03 -0.04 1.46 1.29 1o9iA1 LYS 238 HD2 0.00 -0.07 0.01 -0.04 1.69 1.59 1o9iA1 LYS 238 HD3 0.03 0.04 0.03 -0.04 1.68 1.74 1o9iA1 LYS 238 HE2 0.01 0.08 0.01 -0.04 2.99 3.06 1o9iA1 LYS 238 HE3 -0.00 -0.05 0.00 -0.04 2.99 2.90 1o9iA1 PHE 239 H 0.01 0.60 0.28 -0.55 8.34 8.67 1o9iA1 PHE 239 HA 0.15 0.23 0.85 -0.75 4.62 5.09 1o9iA1 PHE 239 HB2 0.15 0.10 0.17 -0.04 3.15 3.52 1o9iA1 PHE 239 HB3 0.13 0.05 0.03 -0.04 3.06 3.22 1o9iA1 PHE 239 HD2 0.12 0.12 -0.00 -0.04 7.28 7.48 1o9iA1 PHE 239 HE2 0.06 -0.00 -0.08 -0.04 7.38 7.31 1o9iA1 PHE 239 HZ 0.01 -0.07 -0.01 -0.04 7.32 7.21 1o9iA1 THR 240 H 0.25 0.56 0.34 -0.55 8.28 8.88 1o9iA1 THR 240 HA 0.17 0.15 0.86 -0.75 4.39 4.82 1o9iA1 THR 240 HB 0.11 -0.06 0.14 -0.04 4.32 4.47 1o9iA1 THR 240 HG23 0.08 0.03 -0.05 -0.04 1.22 1.23 1o9iA1 TYR 241 H 0.19 0.26 0.16 -0.55 8.29 8.35 1o9iA1 TYR 241 HA 0.05 0.25 1.00 -0.75 4.56 5.10 1o9iA1 TYR 241 HB2 0.07 0.02 -0.19 -0.04 3.06 2.93 1o9iA1 TYR 241 HB3 0.05 -0.02 0.08 -0.04 2.98 3.05 1o9iA1 TYR 241 HD2 0.03 -0.00 -0.14 -0.04 7.15 6.99 1o9iA1 TYR 241 HE2 0.02 -0.05 -0.20 -0.04 6.85 6.58 1o9iA1 GLN 242 H -0.39 0.80 0.23 -0.55 8.47 8.56 1o9iA1 GLN 242 HA -0.13 0.11 0.90 -0.75 4.36 4.49 1o9iA1 GLN 242 HB2 -0.06 0.02 -0.10 -0.04 2.15 1.97 1o9iA1 GLN 242 HB3 -0.17 -0.01 0.08 -0.04 2.02 1.88 1o9iA1 GLN 242 HG2 -0.17 -0.07 -0.57 -0.04 2.40 1.55 1o9iA1 GLN 242 HG3 -0.08 0.01 -0.10 -0.04 2.39 2.18 1o9iA1 GLN 242 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 1o9iA1 GLN 242 HE22 -0.02 0.05 -0.05 -0.04 7.69 7.62 1o9iA1 GLU 243 H -0.13 0.19 0.05 -0.55 8.60 8.17 1o9iA1 GLU 243 HA -0.24 0.06 0.41 -0.75 4.29 3.77 1o9iA1 GLU 243 HB2 0.12 0.01 0.08 -0.04 2.09 2.25 1o9iA1 GLU 243 HB3 -0.01 -0.04 0.11 -0.04 1.99 2.00 1o9iA1 GLU 243 HG2 0.03 -0.02 -0.04 -0.04 2.34 2.27 1o9iA1 GLU 243 HG3 -0.02 0.06 -0.35 -0.04 2.34 1.99 1o9iA1 ASN 244 H -0.12 0.02 -0.22 -0.55 8.53 7.66 1o9iA1 ASN 244 HA -0.16 0.33 0.87 -0.75 4.76 5.06 1o9iA1 ASN 244 HB2 -0.06 -0.08 0.11 -0.04 2.88 2.81 1o9iA1 ASN 244 HB3 -0.07 0.06 0.03 -0.04 2.79 2.77 1o9iA1 ASN 244 HD21 -0.01 0.01 -0.08 -0.04 7.03 6.91 1o9iA1 ASN 244 HD22 -0.02 -0.04 -0.04 -0.04 7.74 7.59 1o9iA1 PRO 245 HA -0.18 -0.02 0.38 -0.51 4.44 4.11 1o9iA1 PRO 245 HB2 -0.83 0.03 -0.14 -0.04 2.28 1.30 1o9iA1 PRO 245 HB3 -0.49 0.00 -0.01 -0.04 2.02 1.48 1o9iA1 PRO 245 HG2 -1.47 0.04 -0.39 -0.04 2.03 0.16 1o9iA1 PRO 245 HG3 -0.56 -0.11 -0.15 -0.04 2.03 1.17 1o9iA1 PRO 245 HD2 -0.39 0.18 0.04 -0.04 3.68 3.47 1o9iA1 PRO 245 HD3 -0.33 0.27 -0.37 -0.04 3.65 3.17 1o9iA1 GLU 246 H -0.05 0.10 0.16 -0.55 8.60 8.26 1o9iA1 GLU 246 HA -0.04 0.22 0.90 -0.75 4.29 4.62 1o9iA1 GLU 246 HB2 0.00 0.04 -0.13 -0.04 2.09 1.96 1o9iA1 GLU 246 HB3 -0.01 0.07 -0.02 -0.04 1.99 1.99 1o9iA1 GLU 246 HG2 0.01 -0.07 0.12 -0.04 2.34 2.36 1o9iA1 GLU 246 HG3 0.03 -0.03 -0.06 -0.04 2.34 2.23 1o9iA1 ALA 247 H 0.00 0.21 0.12 -0.55 8.40 8.18 1o9iA1 ALA 247 HA 0.02 0.08 0.76 -0.75 4.34 4.44 1o9iA1 ALA 247 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 1o9iA1 MET 248 H -0.01 0.19 0.15 -0.55 8.47 8.25 1o9iA1 MET 248 HA 0.01 0.20 0.62 -0.75 4.52 4.59 1o9iA1 MET 248 HB2 -0.04 0.02 0.04 -0.04 2.15 2.13 1o9iA1 MET 248 HB3 0.01 0.02 0.08 -0.04 2.03 2.10 1o9iA1 MET 248 HG2 0.04 0.01 -0.12 -0.04 2.63 2.51 1o9iA1 MET 248 HG3 0.00 0.03 -0.31 -0.04 2.56 2.25 1o9iA1 MET 248 HE3 -0.24 0.04 0.04 -0.04 2.10 1.90 1o9iA1 GLY 249 H -0.01 0.06 -0.04 -0.55 8.43 7.89 1o9iA1 GLY 249 HA2 0.00 0.16 0.44 -0.51 4.01 4.09 1o9iA1 GLY 249 HA3 -0.01 0.01 0.29 -0.51 4.01 3.80 1o9iA1 GLY 250 H 0.01 0.02 -0.26 -0.55 8.43 7.65 1o9iA1 GLY 250 HA2 0.02 -0.00 0.26 -0.51 4.01 3.78 1o9iA1 GLY 250 HA3 0.03 0.15 0.41 -0.51 4.01 4.08 1o9iA1 ILE 251 H 0.04 0.11 0.11 -0.55 8.25 7.96 1o9iA1 ILE 251 HA -0.06 0.15 0.74 -0.75 4.18 4.26 1o9iA1 ILE 251 HB 0.06 -0.04 0.15 -0.04 1.89 2.02 1o9iA1 ILE 251 HG12 -0.02 0.04 -0.01 -0.04 1.49 1.46 1o9iA1 ILE 251 HG13 0.01 -0.12 -0.04 -0.04 1.21 1.02 1o9iA1 ILE 251 HG23 -0.23 0.05 -0.06 -0.04 0.93 0.64 1o9iA1 ILE 251 HD13 0.02 0.00 0.01 -0.04 0.88 0.87 1o9iA1 PRO 252 HA -0.04 0.09 0.48 -0.51 4.44 4.46 1o9iA1 PRO 252 HB2 -0.07 -0.03 -0.07 -0.04 2.28 2.07 1o9iA1 PRO 252 HB3 -0.04 0.04 0.04 -0.04 2.02 2.02 1o9iA1 PRO 252 HG2 -0.08 0.00 0.06 -0.04 2.03 1.98 1o9iA1 PRO 252 HG3 -0.05 0.05 0.05 -0.04 2.03 2.04 1o9iA1 PRO 252 HD2 -0.11 0.05 0.22 -0.04 3.68 3.79 1o9iA1 PRO 252 HD3 -0.06 0.31 0.24 -0.04 3.65 4.11 1o9iA1 HIS 253 H 0.04 0.16 -0.03 -0.55 8.41 8.04 1o9iA1 HIS 253 HA -0.00 0.14 0.71 -0.75 4.63 4.73 1o9iA1 HIS 253 HB2 0.00 -0.04 0.13 -0.04 3.26 3.31 1o9iA1 HIS 253 HB3 0.00 0.01 0.05 -0.04 3.20 3.22 1o9iA1 HIS 253 HD2 0.00 -0.02 -0.00 -0.04 6.97 6.90 1o9iA1 HIS 253 HE1 0.00 -0.09 -0.02 -0.04 7.75 7.60 1o9iA1 ILE 254 H 0.01 0.14 -0.00 -0.55 8.25 7.85 1o9iA1 ILE 254 HA 0.03 0.06 0.64 -0.75 4.18 4.16 1o9iA1 ILE 254 HB 0.00 0.01 0.04 -0.04 1.89 1.90 1o9iA1 ILE 254 HG12 0.00 0.03 -0.01 -0.04 1.49 1.47 1o9iA1 ILE 254 HG13 -0.00 -0.13 -0.09 -0.04 1.21 0.95 1o9iA1 ILE 254 HG23 0.00 0.04 -0.05 -0.04 0.93 0.88 1o9iA1 ILE 254 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.81 1o9iA1 LYS 255 H 0.02 0.07 0.14 -0.55 8.42 8.09 1o9iA1 LYS 255 HA 0.02 0.15 0.57 -0.75 4.32 4.30 1o9iA1 LYS 255 HB2 0.01 -0.03 0.12 -0.04 1.87 1.93 1o9iA1 LYS 255 HB3 0.01 -0.06 0.08 -0.04 1.79 1.78 1o9iA1 LYS 255 HG2 0.01 0.31 -0.12 -0.04 1.46 1.62 1o9iA1 LYS 255 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 1o9iA1 LYS 255 HD2 0.00 -0.04 0.01 -0.04 1.69 1.63 1o9iA1 LYS 255 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.58 1o9iA1 LYS 255 HE2 0.00 0.07 -0.02 -0.04 2.99 3.00 1o9iA1 LYS 255 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1o9iA1 PRO 256 HA 0.01 -0.02 0.49 -0.51 4.44 4.41 1o9iA1 PRO 256 HB2 0.01 0.00 0.04 -0.04 2.28 2.29 1o9iA1 PRO 256 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 1o9iA1 PRO 256 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1o9iA1 PRO 256 HG3 0.02 0.06 0.09 -0.04 2.03 2.17 1o9iA1 PRO 256 HD2 0.01 0.04 0.21 -0.04 3.68 3.91 1o9iA1 PRO 256 HD3 0.02 0.28 0.26 -0.04 3.65 4.17 1o9iA1 GLY 257 H 0.00 0.06 0.15 -0.55 8.43 8.09 1o9iA1 GLY 257 HA2 -0.01 0.11 0.50 -0.51 4.01 4.10 1o9iA1 GLY 257 HA3 -0.01 -0.00 0.33 -0.51 4.01 3.82 1o9iA1 ASP 258 H -0.02 0.09 0.14 -0.55 8.40 8.07 1o9iA1 ASP 258 HA -0.02 0.16 0.41 -0.75 4.63 4.42 1o9iA1 ASP 258 HB2 -0.02 0.07 0.16 -0.04 2.71 2.88 1o9iA1 ASP 258 HB3 -0.03 -0.05 0.12 -0.04 2.70 2.69 1o9iA1 PRO 259 HA -0.08 0.07 0.48 -0.51 4.44 4.40 1o9iA1 PRO 259 HB2 -0.07 0.02 -0.01 -0.04 2.28 2.18 1o9iA1 PRO 259 HB3 -0.04 0.05 0.09 -0.04 2.02 2.07 1o9iA1 PRO 259 HG2 -0.02 0.05 0.08 -0.04 2.03 2.10 1o9iA1 PRO 259 HG3 -0.02 0.09 0.10 -0.04 2.03 2.16 1o9iA1 PRO 259 HD2 -0.03 0.06 0.22 -0.04 3.68 3.89 1o9iA1 PRO 259 HD3 -0.02 0.26 0.20 -0.04 3.65 4.04 1o9iA1 ARG 260 H -0.10 0.09 -0.31 -0.55 8.46 7.60 1o9iA1 ARG 260 HA -0.24 0.10 0.45 -0.75 4.34 3.90 1o9iA1 ARG 260 HB2 -0.05 -0.03 -0.03 -0.04 1.90 1.76 1o9iA1 ARG 260 HB3 -0.02 0.05 0.04 -0.04 1.80 1.83 1o9iA1 ARG 260 HG2 -0.02 0.03 0.03 -0.04 1.67 1.67 1o9iA1 ARG 260 HG3 -0.04 -0.05 0.02 -0.04 1.67 1.56 1o9iA1 ARG 260 HD2 -0.01 0.02 0.00 -0.04 3.22 3.20 1o9iA1 ARG 260 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 1o9iA1 LEU 261 H -0.13 0.47 -0.43 -0.55 8.37 7.73 1o9iA1 LEU 261 HA 0.01 0.16 0.69 -0.75 4.35 4.46 1o9iA1 LEU 261 HB2 -0.05 0.06 -0.00 -0.04 1.64 1.61 1o9iA1 LEU 261 HB3 -0.02 -0.00 0.04 -0.04 1.64 1.62 1o9iA1 LEU 261 HG -0.03 -0.09 -0.07 -0.04 1.64 1.41 1o9iA1 LEU 261 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.88 1o9iA1 LEU 261 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.83 1o9iA1 HIS 262 H -0.39 0.42 -0.22 -0.55 8.41 7.67 1o9iA1 HIS 262 HA -0.28 0.02 0.27 -0.75 4.63 3.89 1o9iA1 HIS 262 HB2 -0.19 0.15 0.06 -0.04 3.26 3.25 1o9iA1 HIS 262 HB3 -0.43 -0.07 0.17 -0.04 3.20 2.82 1o9iA1 HIS 262 HD2 -0.05 0.10 -0.35 -0.04 6.97 6.63 1o9iA1 HIS 262 HE1 0.02 -0.06 -0.01 -0.04 7.75 7.66 1o9iA1 ASN 263 H -0.08 0.09 -0.27 -0.55 8.53 7.72 1o9iA1 ASN 263 HA -0.05 0.18 0.39 -0.75 4.76 4.52 1o9iA1 ASN 263 HB2 -0.01 -0.03 0.07 -0.04 2.88 2.87 1o9iA1 ASN 263 HB3 0.00 0.01 0.06 -0.04 2.79 2.82 1o9iA1 ASN 263 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.97 1o9iA1 ASN 263 HD22 -0.01 -0.11 0.02 -0.04 7.74 7.60 1o9iA1 HIS 264 H -0.10 0.49 0.07 -0.55 8.41 8.33 1o9iA1 HIS 264 HA 0.01 0.02 0.48 -0.75 4.63 4.38 1o9iA1 HIS 264 HB2 0.03 0.06 0.19 -0.04 3.26 3.50 1o9iA1 HIS 264 HB3 0.02 -0.05 0.04 -0.04 3.20 3.16 1o9iA1 HIS 264 HD2 0.02 0.01 -0.36 -0.04 6.97 6.59 1o9iA1 HIS 264 HE1 0.12 0.00 0.00 -0.04 7.75 7.83 1o9iA1 GLN 265 H 0.08 0.21 0.20 -0.55 8.47 8.42 1o9iA1 GLN 265 HA 0.04 0.19 0.80 -0.75 4.36 4.64 1o9iA1 GLN 265 HB2 0.03 0.07 0.03 -0.04 2.15 2.24 1o9iA1 GLN 265 HB3 0.02 -0.02 0.12 -0.04 2.02 2.11 1o9iA1 GLN 265 HG2 0.02 0.01 -0.19 -0.04 2.40 2.20 1o9iA1 GLN 265 HG3 0.04 -0.03 -0.70 -0.04 2.39 1.65 1o9iA1 GLN 265 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.86 1o9iA1 GLN 265 HE22 0.01 -0.02 -0.11 -0.04 7.69 7.53 1o9iA1 GLY 266 H 0.04 -0.01 -0.13 -0.55 8.43 7.79 1o9iA1 GLY 266 HA2 0.01 0.04 0.15 -0.51 4.01 3.70 1o9iA1 GLY 266 HA3 0.01 0.22 0.52 -0.51 4.01 4.25