============================================================================= 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 29 1.000 17.188 78.752 -16.074 -99.200 -91.000 TRP 35 1.040 7.989 70.080 -18.058 -99.200 -91.000 TRP6 35 1.020 7.452 67.795 -18.449 -99.200 -91.000 HIS 39 0.900 4.302 68.737 -16.254 -99.200 -91.000 HIS 45 0.900 15.223 59.205 4.824 -99.200 -91.000 HIS 54 0.900 25.759 54.349 -7.574 -99.200 -91.000 TYR 59 0.840 21.420 42.471 -7.663 -99.200 -91.000 TYR 64 0.840 22.227 39.434 -3.192 -99.200 -91.000 TYR 65 0.840 31.130 44.682 -0.314 -99.200 -91.000 PHE 71 1.000 34.336 48.417 -4.391 -99.200 -91.000 PHE 86 1.000 43.940 35.766 -3.126 -99.200 -91.000 PHE 90 1.000 53.009 44.173 -9.295 -99.200 -91.000 TYR 123 0.840 42.797 25.258 -9.564 -99.200 -91.000 PHE 125 1.000 46.572 30.908 -10.569 -99.200 -91.000 HIS 133 0.900 51.229 50.267 -3.033 -99.200 -91.000 HIS 153 0.900 48.509 42.169 6.939 -99.200 -91.000 TYR 178 0.840 49.750 32.950 -9.222 -99.200 -91.000 HIS 189 0.900 59.235 41.463 -16.931 -99.200 -91.000 PHE 220 1.000 18.427 45.084 -13.718 -99.200 -91.000 TRP 235 1.040 31.876 50.053 -7.877 -99.200 -91.000 TRP6 235 1.020 30.889 52.167 -7.452 -99.200 -91.000 PHE 247 1.000 24.934 50.011 -24.537 -99.200 -91.000 TYR 253 0.840 27.442 66.644 -16.690 -99.200 -91.000 HIS 267 0.900 19.093 47.419 -23.475 -99.200 -91.000 PHE 269 1.000 17.055 49.966 -13.914 -99.200 -91.000 TYR 277 0.840 28.618 75.499 -1.057 -99.200 -91.000 HIS 299 0.900 8.911 56.095 -25.608 -99.200 -91.000 HIS 308 0.900 25.063 62.932 -0.287 -99.200 -91.000 PHE 316 1.000 10.262 57.282 -7.935 -99.200 -91.000 TYR 317 0.840 6.729 62.857 -16.823 -99.200 -91.000 HIS 326 0.900 3.764 73.354 -7.565 -99.200 -91.000 PHE 328 1.000 15.437 66.448 -7.888 -99.200 -91.000 TYR 343 0.840 12.778 46.387 -0.756 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iddA1 LYS 3 HA 0.06 -0.03 0.24 -0.75 4.32 3.84 3iddA1 LYS 3 HB2 0.02 0.12 0.15 -0.04 1.87 2.11 3iddA1 LYS 3 HB3 0.02 0.05 -0.20 -0.04 1.79 1.62 3iddA1 LYS 3 HG2 0.02 -0.17 -0.45 -0.04 1.46 0.81 3iddA1 LYS 3 HG3 0.02 -0.06 -0.00 -0.04 1.46 1.38 3iddA1 LYS 3 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.63 3iddA1 LYS 3 HD3 -0.04 0.06 -0.15 -0.04 1.68 1.51 3iddA1 LYS 3 HE2 -0.04 0.06 -0.00 -0.04 2.99 2.96 3iddA1 LYS 3 HE3 -0.01 -0.07 0.01 -0.04 2.99 2.88 3iddA1 SER 4 H 0.09 0.28 0.28 -0.55 8.46 8.57 3iddA1 SER 4 HA 0.08 0.19 0.66 -0.75 4.49 4.67 3iddA1 SER 4 HB2 0.08 -0.11 0.17 -0.04 3.95 4.05 3iddA1 SER 4 HB3 0.05 -0.06 0.14 -0.04 3.93 4.02 3iddA1 ILE 5 H 0.05 0.36 0.15 -0.55 8.25 8.26 3iddA1 ILE 5 HA 0.02 0.23 1.08 -0.75 4.18 4.76 3iddA1 ILE 5 HB 0.17 -0.02 0.26 -0.04 1.89 2.26 3iddA1 ILE 5 HG12 0.12 -0.03 -0.05 -0.04 1.49 1.48 3iddA1 ILE 5 HG13 0.10 0.14 -0.48 -0.04 1.21 0.93 3iddA1 ILE 5 HG23 0.06 -0.04 -0.21 -0.04 0.93 0.70 3iddA1 ILE 5 HD13 0.22 -0.00 -0.07 -0.04 0.88 0.98 3iddA1 ILE 6 H -0.06 0.74 0.35 -0.55 8.25 8.73 3iddA1 ILE 6 HA -0.26 0.25 1.01 -0.75 4.18 4.43 3iddA1 ILE 6 HB -0.08 -0.06 0.17 -0.04 1.89 1.88 3iddA1 ILE 6 HG12 -0.11 0.11 -0.17 -0.04 1.49 1.29 3iddA1 ILE 6 HG13 -0.06 0.01 -0.23 -0.04 1.21 0.88 3iddA1 ILE 6 HG23 -0.12 -0.02 -0.16 -0.04 0.93 0.58 3iddA1 ILE 6 HD13 -0.06 -0.03 -0.22 -0.04 0.88 0.53 3iddA1 LEU 7 H -0.38 0.74 0.29 -0.55 8.37 8.48 3iddA1 LEU 7 HA -0.09 0.18 1.00 -0.75 4.35 4.69 3iddA1 LEU 7 HB2 -0.01 0.06 -0.07 -0.04 1.64 1.58 3iddA1 LEU 7 HB3 -0.24 -0.00 0.12 -0.04 1.64 1.47 3iddA1 LEU 7 HG 0.02 -0.09 -0.32 -0.04 1.64 1.21 3iddA1 LEU 7 HD13 0.03 0.01 -0.15 -0.04 0.93 0.78 3iddA1 LEU 7 HD23 0.30 0.00 -0.12 -0.04 0.89 1.02 3iddA1 ILE 8 H -0.09 0.74 0.33 -0.55 8.25 8.67 3iddA1 ILE 8 HA -0.07 0.21 0.94 -0.75 4.18 4.51 3iddA1 ILE 8 HB -0.11 -0.08 0.23 -0.04 1.89 1.89 3iddA1 ILE 8 HG12 -0.10 -0.07 -0.34 -0.04 1.49 0.94 3iddA1 ILE 8 HG13 -0.10 0.16 0.04 -0.04 1.21 1.26 3iddA1 ILE 8 HG23 -0.08 -0.02 -0.14 -0.04 0.93 0.65 3iddA1 ILE 8 HD13 -0.09 -0.02 -0.11 -0.04 0.88 0.63 3iddA1 VAL 9 H -0.02 0.72 0.37 -0.55 8.24 8.76 3iddA1 VAL 9 HA -0.04 0.22 0.86 -0.75 4.13 4.41 3iddA1 VAL 9 HB 0.04 -0.07 0.15 -0.04 2.12 2.19 3iddA1 VAL 9 HG13 -0.14 -0.01 -0.38 -0.04 0.97 0.40 3iddA1 VAL 9 HG23 -0.06 0.02 -0.19 -0.04 0.95 0.68 3iddA1 LEU 10 H -0.02 1.06 0.39 -0.55 8.37 9.25 3iddA1 LEU 10 HA -0.03 0.03 0.69 -0.75 4.35 4.29 3iddA1 LEU 10 HB2 0.01 0.16 0.15 -0.04 1.64 1.92 3iddA1 LEU 10 HB3 -0.02 -0.07 -0.02 -0.04 1.64 1.49 3iddA1 LEU 10 HG -0.04 -0.05 -0.06 -0.04 1.64 1.45 3iddA1 LEU 10 HD13 -0.09 0.00 -0.14 -0.04 0.93 0.66 3iddA1 LEU 10 HD23 0.03 0.00 -0.11 -0.04 0.89 0.77 3iddA1 ASP 11 H 0.03 0.72 0.32 -0.55 8.40 8.92 3iddA1 ASP 11 HA 0.04 -0.06 0.37 -0.75 4.63 4.23 3iddA1 ASP 11 HB2 0.14 0.03 -0.00 -0.04 2.71 2.83 3iddA1 ASP 11 HB3 0.11 -0.00 0.07 -0.04 2.70 2.83 3iddA1 GLY 12 H -0.01 0.20 0.07 -0.55 8.43 8.14 3iddA1 GLY 12 HA2 0.07 -0.08 0.39 -0.51 4.01 3.88 3iddA1 GLY 12 HA3 0.06 0.09 0.62 -0.51 4.01 4.27 3iddA1 LEU 13 H -0.24 0.29 0.15 -0.55 8.37 8.03 3iddA1 LEU 13 HA -0.02 0.16 0.68 -0.75 4.35 4.41 3iddA1 LEU 13 HB2 -0.11 0.14 0.11 -0.04 1.64 1.74 3iddA1 LEU 13 HB3 -0.16 -0.03 0.17 -0.04 1.64 1.58 3iddA1 LEU 13 HG -0.03 -0.05 -0.16 -0.04 1.64 1.35 3iddA1 LEU 13 HD13 -0.00 -0.00 -0.07 -0.04 0.93 0.82 3iddA1 LEU 13 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.81 3iddA1 GLY 14 H 0.00 0.31 0.08 -0.55 8.43 8.28 3iddA1 GLY 14 HA2 0.02 0.02 0.37 -0.51 4.01 3.91 3iddA1 GLY 14 HA3 -0.04 -0.02 0.38 -0.51 4.01 3.82 3iddA1 ASP 15 H 0.10 0.11 0.23 -0.55 8.40 8.29 3iddA1 ASP 15 HA 0.05 0.02 0.65 -0.75 4.63 4.59 3iddA1 ASP 15 HB2 0.04 -0.21 0.22 -0.04 2.71 2.72 3iddA1 ASP 15 HB3 0.06 0.06 0.12 -0.04 2.70 2.90 3iddA1 ARG 16 H 0.04 0.11 0.07 -0.55 8.46 8.13 3iddA1 ARG 16 HA 0.04 0.04 0.39 -0.75 4.34 4.06 3iddA1 ARG 16 HB2 0.05 -0.05 -0.20 -0.04 1.90 1.66 3iddA1 ARG 16 HB3 0.11 0.05 0.19 -0.04 1.80 2.11 3iddA1 ARG 16 HG2 0.03 -0.02 0.02 -0.04 1.67 1.65 3iddA1 ARG 16 HG3 0.03 0.03 0.03 -0.04 1.67 1.71 3iddA1 ARG 16 HD2 0.01 -0.00 0.04 -0.04 3.22 3.22 3iddA1 ARG 16 HD3 0.01 -0.00 0.03 -0.04 3.22 3.21 3iddA1 PRO 17 HA 0.07 0.09 -0.10 -0.51 4.44 3.99 3iddA1 PRO 17 HB2 -0.01 -0.01 -0.22 -0.04 2.28 2.00 3iddA1 PRO 17 HB3 0.00 0.04 -0.40 -0.04 2.02 1.63 3iddA1 PRO 17 HG2 0.01 0.07 -0.04 -0.04 2.03 2.03 3iddA1 PRO 17 HG3 0.02 0.01 -0.09 -0.04 2.03 1.93 3iddA1 PRO 17 HD2 0.02 0.12 0.11 -0.04 3.68 3.89 3iddA1 PRO 17 HD3 0.03 0.06 0.13 -0.04 3.65 3.83 3iddA1 GLY 18 H -0.07 0.42 0.14 -0.55 8.43 8.37 3iddA1 GLY 18 HA2 -0.29 0.18 0.79 -0.51 4.01 4.17 3iddA1 GLY 18 HA3 -0.77 0.04 0.32 -0.51 4.01 3.08 3iddA1 SER 19 H -0.16 0.27 0.15 -0.55 8.46 8.17 3iddA1 SER 19 HA -0.06 0.01 0.44 -0.75 4.49 4.12 3iddA1 SER 19 HB2 -0.05 0.06 0.06 -0.04 3.95 3.98 3iddA1 SER 19 HB3 -0.06 0.07 0.12 -0.04 3.93 4.02 3iddA1 ASP 20 H -0.17 0.07 -0.19 -0.55 8.40 7.55 3iddA1 ASP 20 HA -0.04 0.10 0.38 -0.75 4.63 4.32 3iddA1 ASP 20 HB2 -0.15 -0.04 0.05 -0.04 2.71 2.53 3iddA1 ASP 20 HB3 0.00 0.05 0.01 -0.04 2.70 2.72 3iddA1 LEU 21 H -0.09 0.20 -0.40 -0.55 8.37 7.55 3iddA1 LEU 21 HA 0.03 0.19 0.70 -0.75 4.35 4.52 3iddA1 LEU 21 HB2 0.05 0.12 -0.03 -0.04 1.64 1.73 3iddA1 LEU 21 HB3 0.06 0.05 -0.01 -0.04 1.64 1.70 3iddA1 LEU 21 HG 0.14 -0.15 -0.17 -0.04 1.64 1.43 3iddA1 LEU 21 HD13 0.24 0.04 -0.30 -0.04 0.93 0.87 3iddA1 LEU 21 HD23 0.10 0.01 -0.25 -0.04 0.89 0.71 3iddA1 GLN 22 H -0.02 0.46 -0.47 -0.55 8.47 7.89 3iddA1 GLN 22 HA -0.02 0.04 0.33 -0.75 4.36 3.96 3iddA1 GLN 22 HB2 0.01 0.17 -0.02 -0.04 2.15 2.26 3iddA1 GLN 22 HB3 -0.00 -0.03 0.16 -0.04 2.02 2.11 3iddA1 GLN 22 HG2 -0.00 -0.04 0.01 -0.04 2.40 2.33 3iddA1 GLN 22 HG3 -0.00 0.04 -0.07 -0.04 2.39 2.32 3iddA1 GLN 22 HE21 0.01 -0.01 -0.07 -0.04 6.97 6.86 3iddA1 GLN 22 HE22 0.01 -0.02 -0.29 -0.04 7.69 7.35 3iddA1 ASN 23 H -0.04 0.11 -0.04 -0.55 8.53 8.01 3iddA1 ASN 23 HA -0.04 -0.10 0.02 -0.75 4.76 3.89 3iddA1 ASN 23 HB2 -0.01 0.03 -0.36 -0.04 2.88 2.49 3iddA1 ASN 23 HB3 -0.01 0.04 0.17 -0.04 2.79 2.95 3iddA1 ASN 23 HD21 -0.02 -0.02 -0.07 -0.04 7.03 6.89 3iddA1 ASN 23 HD22 -0.01 0.04 -0.03 -0.04 7.74 7.69 3iddA1 ARG 24 H -0.00 0.22 -0.17 -0.55 8.46 7.96 3iddA1 ARG 24 HA 0.02 0.11 0.66 -0.75 4.34 4.37 3iddA1 ARG 24 HB2 0.03 0.17 -0.15 -0.04 1.90 1.91 3iddA1 ARG 24 HB3 0.03 -0.10 -0.07 -0.04 1.80 1.62 3iddA1 ARG 24 HG2 0.02 -0.06 -0.06 -0.04 1.67 1.52 3iddA1 ARG 24 HG3 0.01 0.22 -0.54 -0.04 1.67 1.31 3iddA1 ARG 24 HD2 0.03 0.01 -0.15 -0.04 3.22 3.07 3iddA1 ARG 24 HD3 0.02 -0.05 -0.06 -0.04 3.22 3.09 3iddA1 THR 25 H 0.04 0.09 0.07 -0.55 8.28 7.93 3iddA1 THR 25 HA 0.15 0.27 0.50 -0.75 4.39 4.56 3iddA1 THR 25 HB 0.03 -0.35 0.08 -0.04 4.32 4.03 3iddA1 THR 25 HG23 0.04 -0.06 0.03 -0.04 1.22 1.20 3iddA1 PRO 26 HA 0.08 0.03 0.51 -0.51 4.44 4.55 3iddA1 PRO 26 HB2 -0.00 0.13 0.09 -0.04 2.28 2.45 3iddA1 PRO 26 HB3 -0.01 -0.00 -0.13 -0.04 2.02 1.83 3iddA1 PRO 26 HG2 -0.17 0.08 0.07 -0.04 2.03 1.97 3iddA1 PRO 26 HG3 -0.11 -0.01 0.07 -0.04 2.03 1.94 3iddA1 PRO 26 HD2 0.10 0.24 0.01 -0.04 3.68 4.00 3iddA1 PRO 26 HD3 0.36 0.11 0.04 -0.04 3.65 4.12 3iddA1 LEU 27 H 0.02 0.25 -0.15 -0.55 8.37 7.94 3iddA1 LEU 27 HA 0.03 0.11 0.27 -0.75 4.35 4.01 3iddA1 LEU 27 HB2 -0.01 0.11 0.10 -0.04 1.64 1.79 3iddA1 LEU 27 HB3 -0.03 -0.19 0.10 -0.04 1.64 1.48 3iddA1 LEU 27 HG -0.04 0.18 -0.01 -0.04 1.64 1.73 3iddA1 LEU 27 HD13 0.12 0.01 -0.03 -0.04 0.93 1.00 3iddA1 LEU 27 HD23 -0.16 -0.03 -0.07 -0.04 0.89 0.60 3iddA1 GLN 28 H 0.02 -0.11 -0.20 -0.55 8.47 7.64 3iddA1 GLN 28 HA 0.02 0.08 0.33 -0.75 4.36 4.04 3iddA1 GLN 28 HB2 0.03 -0.11 0.11 -0.04 2.15 2.15 3iddA1 GLN 28 HB3 0.02 0.10 0.03 -0.04 2.02 2.13 3iddA1 GLN 28 HG2 -0.01 -0.02 0.04 -0.04 2.40 2.36 3iddA1 GLN 28 HG3 -0.00 -0.10 0.09 -0.04 2.39 2.35 3iddA1 GLN 28 HE21 0.00 0.10 0.02 -0.04 6.97 7.05 3iddA1 GLN 28 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 3iddA1 ALA 29 H 0.06 0.47 -0.33 -0.55 8.40 8.05 3iddA1 ALA 29 HA 0.06 0.13 0.73 -0.75 4.34 4.50 3iddA1 ALA 29 HB3 0.06 -0.03 0.01 -0.04 1.41 1.41 3iddA1 ALA 30 H 0.06 0.40 -0.12 -0.55 8.40 8.19 3iddA1 ALA 30 HA 0.10 -0.09 0.27 -0.75 4.34 3.86 3iddA1 ALA 30 HB3 0.06 0.02 0.00 -0.04 1.41 1.45 3iddA1 PHE 31 H 0.23 0.07 0.17 -0.55 8.34 8.26 3iddA1 PHE 31 HA 0.03 0.02 0.58 -0.75 4.62 4.50 3iddA1 PHE 31 HB2 0.02 0.03 0.16 -0.04 3.15 3.32 3iddA1 PHE 31 HB3 0.02 -0.02 0.22 -0.04 3.06 3.23 3iddA1 PHE 31 HD2 0.02 0.02 0.04 -0.04 7.28 7.31 3iddA1 PHE 31 HE2 0.01 0.00 -0.00 -0.04 7.38 7.35 3iddA1 PHE 31 HZ 0.01 -0.00 -0.00 -0.04 7.32 7.28 3iddA1 ARG 32 H -0.21 0.11 0.14 -0.55 8.46 7.95 3iddA1 ARG 32 HA -0.14 0.17 0.57 -0.75 4.34 4.18 3iddA1 ARG 32 HB2 -0.01 0.20 0.09 -0.04 1.90 2.14 3iddA1 ARG 32 HB3 -0.01 -0.20 0.19 -0.04 1.80 1.74 3iddA1 ARG 32 HG2 0.04 -0.11 -0.00 -0.04 1.67 1.55 3iddA1 ARG 32 HG3 0.01 0.00 -0.31 -0.04 1.67 1.34 3iddA1 ARG 32 HD2 0.10 -0.11 0.03 -0.04 3.22 3.20 3iddA1 ARG 32 HD3 0.05 0.27 0.06 -0.04 3.22 3.57 3iddA1 PRO 33 HA -0.11 0.06 0.20 -0.51 4.44 4.07 3iddA1 PRO 33 HB2 -0.13 0.09 -0.01 -0.04 2.28 2.19 3iddA1 PRO 33 HB3 -0.22 0.02 0.09 -0.04 2.02 1.86 3iddA1 PRO 33 HG2 -0.32 0.09 0.02 -0.04 2.03 1.79 3iddA1 PRO 33 HG3 -0.69 0.04 0.01 -0.04 2.03 1.35 3iddA1 PRO 33 HD2 -0.68 0.29 -0.17 -0.04 3.68 3.08 3iddA1 PRO 33 HD3 -1.66 0.00 -0.12 -0.04 3.65 1.83 3iddA1 ASN 34 H -0.14 0.15 -0.26 -0.55 8.53 7.74 3iddA1 ASN 34 HA -0.04 0.09 0.48 -0.75 4.76 4.54 3iddA1 ASN 34 HB2 -0.11 0.10 0.14 -0.04 2.88 2.98 3iddA1 ASN 34 HB3 -0.13 0.01 0.01 -0.04 2.79 2.64 3iddA1 ASN 34 HD21 -0.11 -0.11 0.13 -0.04 7.03 6.90 3iddA1 ASN 34 HD22 -0.10 0.68 0.28 -0.04 7.74 8.56 3iddA1 LEU 35 H -0.08 0.10 -0.05 -0.55 8.37 7.80 3iddA1 LEU 35 HA -0.16 0.09 0.40 -0.75 4.35 3.93 3iddA1 LEU 35 HB2 -0.04 -0.01 0.12 -0.04 1.64 1.67 3iddA1 LEU 35 HB3 0.01 -0.01 -0.07 -0.04 1.64 1.52 3iddA1 LEU 35 HG -0.43 0.00 -0.06 -0.04 1.64 1.10 3iddA1 LEU 35 HD13 -0.29 0.01 -0.09 -0.04 0.93 0.53 3iddA1 LEU 35 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 3iddA1 ASN 36 H 0.00 0.68 -0.22 -0.55 8.53 8.44 3iddA1 ASN 36 HA 0.07 -0.10 0.26 -0.75 4.76 4.23 3iddA1 ASN 36 HB2 0.01 0.03 0.03 -0.04 2.88 2.91 3iddA1 ASN 36 HB3 0.03 0.11 0.05 -0.04 2.79 2.93 3iddA1 ASN 36 HD21 0.02 0.04 -0.02 -0.04 7.03 7.03 3iddA1 ASN 36 HD22 -0.02 -0.06 -0.16 -0.04 7.74 7.46 3iddA1 TRP 37 H 0.19 0.46 -0.25 -0.55 7.97 7.81 3iddA1 TRP 37 HA -0.06 -0.03 0.37 -0.75 4.62 4.15 3iddA1 TRP 37 HB2 -0.06 0.12 0.21 -0.04 3.23 3.45 3iddA1 TRP 37 HB3 -0.09 0.14 0.18 -0.04 3.23 3.42 3iddA1 TRP 37 HD1 0.02 -0.05 0.03 -0.04 7.22 7.18 3iddA1 TRP 37 HE1 0.05 -0.05 0.01 -0.04 10.20 10.17 3iddA1 TRP 37 HE3 -0.27 0.06 -0.36 -0.04 7.59 6.99 3iddA1 TRP 37 HZ2 -0.31 -0.06 0.03 -0.04 7.44 7.06 3iddA1 TRP 37 HZ3 -1.13 0.02 -0.08 -0.04 7.13 5.91 3iddA1 TRP 37 HH2 -0.31 0.01 0.06 -0.04 7.19 6.92 3iddA1 LEU 38 H 0.19 0.46 -0.25 -0.55 8.37 8.22 3iddA1 LEU 38 HA -0.02 0.03 0.28 -0.75 4.35 3.88 3iddA1 LEU 38 HB2 -0.05 0.11 0.03 -0.04 1.64 1.69 3iddA1 LEU 38 HB3 0.01 -0.02 -0.19 -0.04 1.64 1.40 3iddA1 LEU 38 HG 0.17 0.05 -0.05 -0.04 1.64 1.77 3iddA1 LEU 38 HD13 -0.08 -0.03 -0.18 -0.04 0.93 0.60 3iddA1 LEU 38 HD23 0.07 -0.01 -0.18 -0.04 0.89 0.73 3iddA1 ALA 39 H -0.00 0.40 -0.29 -0.55 8.40 7.96 3iddA1 ALA 39 HA 0.02 0.01 0.14 -0.75 4.34 3.76 3iddA1 ALA 39 HB3 0.07 -0.00 -0.39 -0.04 1.41 1.05 3iddA1 SER 40 H -0.14 0.54 -0.21 -0.55 8.46 8.10 3iddA1 SER 40 HA -0.12 0.10 0.50 -0.75 4.49 4.22 3iddA1 SER 40 HB2 -0.68 0.11 0.21 -0.04 3.95 3.55 3iddA1 SER 40 HB3 -0.47 -0.13 0.06 -0.04 3.93 3.35 3iddA1 HIS 41 H -0.50 0.58 -0.07 -0.55 8.41 7.88 3iddA1 HIS 41 HA -0.20 0.08 0.64 -0.75 4.63 4.39 3iddA1 HIS 41 HB2 -1.04 0.05 0.13 -0.04 3.26 2.37 3iddA1 HIS 41 HB3 -0.30 -0.08 0.26 -0.04 3.20 3.03 3iddA1 HIS 41 HD2 -0.27 0.01 0.02 -0.04 6.97 6.69 3iddA1 HIS 41 HE1 -0.77 -0.08 0.02 -0.04 7.75 6.87 3iddA1 GLY 42 H -0.03 0.42 -0.52 -0.55 8.43 7.76 3iddA1 GLY 42 HA2 0.15 0.05 0.88 -0.51 4.01 4.58 3iddA1 GLY 42 HA3 0.17 0.11 0.21 -0.51 4.01 3.99 3iddA1 ILE 43 H 0.16 0.54 0.33 -0.55 8.25 8.73 3iddA1 ILE 43 HA 0.06 0.03 1.02 -0.75 4.18 4.54 3iddA1 ILE 43 HB 0.19 0.01 0.10 -0.04 1.89 2.15 3iddA1 ILE 43 HG12 0.03 -0.00 0.01 -0.04 1.49 1.48 3iddA1 ILE 43 HG13 0.05 -0.03 -0.16 -0.04 1.21 1.03 3iddA1 ILE 43 HG23 0.07 -0.00 0.05 -0.04 0.93 1.01 3iddA1 ILE 43 HD13 0.04 0.06 0.01 -0.04 0.88 0.96 3iddA1 ASN 44 H 0.07 0.10 0.33 -0.55 8.53 8.49 3iddA1 ASN 44 HA 0.12 0.34 1.09 -0.75 4.76 5.56 3iddA1 ASN 44 HB2 0.03 -0.12 0.09 -0.04 2.88 2.84 3iddA1 ASN 44 HB3 0.06 0.01 0.14 -0.04 2.79 2.96 3iddA1 ASN 44 HD21 -0.01 0.64 -0.09 -0.04 7.03 7.53 3iddA1 ASN 44 HD22 -0.01 -0.23 -0.01 -0.04 7.74 7.45 3iddA1 GLY 45 H 0.07 0.47 0.37 -0.55 8.43 8.79 3iddA1 GLY 45 HA2 0.03 0.27 0.32 -0.51 4.01 4.12 3iddA1 GLY 45 HA3 0.07 0.12 0.65 -0.51 4.01 4.34 3iddA1 ILE 46 H 0.05 0.56 0.12 -0.55 8.25 8.43 3iddA1 ILE 46 HA -0.06 0.32 0.79 -0.75 4.18 4.47 3iddA1 ILE 46 HB 0.01 0.03 0.08 -0.04 1.89 1.97 3iddA1 ILE 46 HG12 -0.01 0.03 -0.41 -0.04 1.49 1.06 3iddA1 ILE 46 HG13 -0.02 -0.03 -0.11 -0.04 1.21 1.00 3iddA1 ILE 46 HG23 -0.32 0.02 -0.08 -0.04 0.93 0.51 3iddA1 ILE 46 HD13 -0.08 0.03 -0.28 -0.04 0.88 0.52 3iddA1 HIS 48 HA 0.05 -0.07 0.30 -0.75 4.63 4.15 3iddA1 HIS 48 HB2 0.04 -0.06 0.12 -0.04 3.26 3.32 3iddA1 HIS 48 HB3 0.04 0.02 -0.03 -0.04 3.20 3.19 3iddA1 HIS 48 HD2 0.04 0.18 -0.14 -0.04 6.97 7.01 3iddA1 HIS 48 HE1 0.02 -0.03 -0.04 -0.04 7.75 7.66 3iddA1 PRO 49 HA 0.09 -0.05 0.53 -0.51 4.44 4.50 3iddA1 PRO 49 HB2 0.08 0.07 -0.00 -0.04 2.28 2.39 3iddA1 PRO 49 HB3 0.07 -0.04 0.15 -0.04 2.02 2.16 3iddA1 PRO 49 HG2 0.09 0.07 0.10 -0.04 2.03 2.24 3iddA1 PRO 49 HG3 0.04 0.03 0.11 -0.04 2.03 2.17 3iddA1 PRO 49 HD2 0.09 0.12 0.08 -0.04 3.68 3.93 3iddA1 PRO 49 HD3 0.02 0.04 0.25 -0.04 3.65 3.92 3iddA1 ILE 50 H 0.09 0.07 0.21 -0.55 8.25 8.07 3iddA1 ILE 50 HA 0.08 0.01 0.12 -0.75 4.18 3.64 3iddA1 ILE 50 HB 0.10 0.03 0.21 -0.04 1.89 2.20 3iddA1 ILE 50 HG12 0.13 -0.10 0.10 -0.04 1.49 1.58 3iddA1 ILE 50 HG13 0.13 0.04 0.06 -0.04 1.21 1.40 3iddA1 ILE 50 HG23 0.06 0.00 -0.03 -0.04 0.93 0.93 3iddA1 ILE 50 HD13 0.09 0.01 0.05 -0.04 0.88 0.98 3iddA1 SER 51 H 0.04 -0.00 0.13 -0.55 8.46 8.08 3iddA1 SER 51 HA 0.02 0.13 0.37 -0.75 4.49 4.26 3iddA1 SER 51 HB2 0.01 -0.06 0.01 -0.04 3.95 3.87 3iddA1 SER 51 HB3 0.00 -0.00 0.12 -0.04 3.93 4.02 3iddA1 PRO 52 HA -0.02 0.25 0.42 -0.51 4.44 4.59 3iddA1 PRO 52 HB2 -0.02 -0.02 0.09 -0.04 2.28 2.29 3iddA1 PRO 52 HB3 -0.02 0.05 0.05 -0.04 2.02 2.06 3iddA1 PRO 52 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.03 3iddA1 PRO 52 HG3 -0.00 0.09 0.03 -0.04 2.03 2.11 3iddA1 PRO 52 HD2 -0.00 0.06 0.14 -0.04 3.68 3.83 3iddA1 PRO 52 HD3 0.01 0.12 0.20 -0.04 3.65 3.93 3iddA1 SER 58 HA -0.21 0.04 0.19 -0.75 4.49 3.76 3iddA1 SER 58 HB2 -0.11 -0.01 0.32 -0.04 3.95 4.11 3iddA1 SER 58 HB3 -0.07 -0.04 0.05 -0.04 3.93 3.82 3iddA1 ASP 59 H -0.31 0.19 0.08 -0.55 8.40 7.82 3iddA1 ASP 59 HA -0.14 0.02 0.27 -0.75 4.63 4.02 3iddA1 ASP 59 HB2 -0.51 -0.02 0.04 -0.04 2.71 2.17 3iddA1 ASP 59 HB3 -0.26 -0.03 0.11 -0.04 2.70 2.48 3iddA1 THR 60 H -0.05 0.16 -0.79 -0.55 8.28 7.05 3iddA1 THR 60 HA 0.23 0.07 0.56 -0.75 4.39 4.50 3iddA1 THR 60 HB 0.33 0.02 -0.37 -0.04 4.32 4.25 3iddA1 THR 60 HG23 0.40 0.02 -0.21 -0.04 1.22 1.38 3iddA1 SER 61 H 0.30 0.10 0.18 -0.55 8.46 8.50 3iddA1 SER 61 HA 0.14 0.24 0.74 -0.75 4.49 4.85 3iddA1 SER 61 HB2 0.10 0.07 0.11 -0.04 3.95 4.19 3iddA1 SER 61 HB3 0.09 -0.05 0.12 -0.04 3.93 4.05 3iddA1 HIS 62 H 0.51 0.00 0.04 -0.55 8.41 8.42 3iddA1 HIS 62 HA 0.15 0.12 0.32 -0.75 4.63 4.47 3iddA1 HIS 62 HB2 0.29 0.02 0.07 -0.04 3.26 3.60 3iddA1 HIS 62 HB3 0.09 0.07 0.05 -0.04 3.20 3.37 3iddA1 HIS 62 HD2 0.01 0.05 -0.05 -0.04 6.97 6.93 3iddA1 HIS 62 HE1 0.21 -0.02 -0.06 -0.04 7.75 7.83 3iddA1 SER 64 HA 0.20 0.13 0.24 -0.75 4.49 4.30 3iddA1 SER 64 HB2 0.15 -0.09 -0.15 -0.04 3.95 3.82 3iddA1 SER 64 HB3 0.17 0.02 0.10 -0.04 3.93 4.18 3iddA1 LEU 65 H 0.15 0.30 -1.25 -0.55 8.37 7.02 3iddA1 LEU 65 HA 0.10 0.18 0.62 -0.75 4.35 4.49 3iddA1 LEU 65 HB2 0.12 0.05 0.12 -0.04 1.64 1.88 3iddA1 LEU 65 HB3 0.15 -0.02 -0.03 -0.04 1.64 1.69 3iddA1 LEU 65 HG 0.07 0.04 -0.03 -0.04 1.64 1.68 3iddA1 LEU 65 HD13 -0.05 -0.04 -0.12 -0.04 0.93 0.68 3iddA1 LEU 65 HD23 0.09 0.02 -0.03 -0.04 0.89 0.92 3iddA1 LEU 66 H 0.21 0.44 0.19 -0.55 8.37 8.66 3iddA1 LEU 66 HA 0.13 0.11 0.46 -0.75 4.35 4.29 3iddA1 LEU 66 HB2 0.36 -0.02 -0.09 -0.04 1.64 1.85 3iddA1 LEU 66 HB3 0.45 0.00 0.06 -0.04 1.64 2.12 3iddA1 LEU 66 HG 0.23 -0.01 0.02 -0.04 1.64 1.84 3iddA1 LEU 66 HD13 0.15 -0.01 -0.09 -0.04 0.93 0.94 3iddA1 LEU 66 HD23 0.16 -0.01 -0.07 -0.04 0.89 0.93 3iddA1 GLY 67 H 0.07 0.19 -1.28 -0.55 8.43 6.86 3iddA1 GLY 67 HA2 -0.13 0.12 0.14 -0.51 4.01 3.63 3iddA1 GLY 67 HA3 -0.25 0.11 0.23 -0.51 4.01 3.60 3iddA1 TYR 68 H 0.27 0.07 -0.31 -0.55 8.29 7.77 3iddA1 TYR 68 HA 0.12 0.14 0.82 -0.75 4.56 4.88 3iddA1 TYR 68 HB2 0.10 -0.03 -0.14 -0.04 3.06 2.94 3iddA1 TYR 68 HB3 0.13 0.06 -0.25 -0.04 2.98 2.88 3iddA1 TYR 68 HD2 -0.52 -0.10 -0.30 -0.04 7.15 6.19 3iddA1 TYR 68 HE2 -0.16 -0.01 -0.13 -0.04 6.85 6.52 3iddA1 ASP 69 H 0.39 0.14 0.02 -0.55 8.40 8.40 3iddA1 ASP 69 HA 0.21 0.10 0.57 -0.75 4.63 4.76 3iddA1 ASP 69 HB2 0.17 0.06 0.10 -0.04 2.71 3.00 3iddA1 ASP 69 HB3 0.12 -0.02 0.16 -0.04 2.70 2.92 3iddA1 PRO 70 HA 0.25 0.18 0.05 -0.51 4.44 4.41 3iddA1 PRO 70 HB2 0.07 -0.01 -0.08 -0.04 2.28 2.21 3iddA1 PRO 70 HB3 0.15 0.01 0.04 -0.04 2.02 2.18 3iddA1 PRO 70 HG2 0.11 0.00 0.10 -0.04 2.03 2.20 3iddA1 PRO 70 HG3 0.17 0.18 0.12 -0.04 2.03 2.47 3iddA1 PRO 70 HD2 0.11 -0.05 0.15 -0.04 3.68 3.86 3iddA1 PRO 70 HD3 0.17 0.17 0.34 -0.04 3.65 4.29 3iddA1 LYS 71 H 0.06 -0.01 -0.37 -0.55 8.42 7.55 3iddA1 LYS 71 HA 0.01 0.05 0.50 -0.75 4.32 4.12 3iddA1 LYS 71 HB2 0.01 -0.04 0.05 -0.04 1.87 1.85 3iddA1 LYS 71 HB3 -0.02 -0.03 -0.04 -0.04 1.79 1.66 3iddA1 LYS 71 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.39 3iddA1 LYS 71 HG3 -0.00 0.06 0.01 -0.04 1.46 1.49 3iddA1 LYS 71 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 3iddA1 LYS 71 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 3iddA1 LYS 71 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.86 3iddA1 LYS 71 HE3 -0.01 0.06 -0.05 -0.04 2.99 2.95 3iddA1 VAL 72 H -0.10 0.05 -0.08 -0.55 8.24 7.56 3iddA1 VAL 72 HA -0.11 0.08 0.69 -0.75 4.13 4.04 3iddA1 VAL 72 HB -0.20 -0.04 0.07 -0.04 2.12 1.91 3iddA1 VAL 72 HG13 -0.43 0.01 0.02 -0.04 0.97 0.53 3iddA1 VAL 72 HG23 -0.55 0.01 0.01 -0.04 0.95 0.37 3iddA1 TYR 73 H -0.10 0.02 0.08 -0.55 8.29 7.73 3iddA1 TYR 73 HA 0.05 0.04 0.16 -0.75 4.56 4.06 3iddA1 TYR 73 HB2 0.06 0.06 0.09 -0.04 3.06 3.23 3iddA1 TYR 73 HB3 0.06 -0.14 0.04 -0.04 2.98 2.90 3iddA1 TYR 73 HD2 0.14 0.04 -0.15 -0.04 7.15 7.14 3iddA1 TYR 73 HE2 0.15 -0.10 -0.06 -0.04 6.85 6.80 3iddA1 TYR 74 H 0.22 0.22 -0.75 -0.55 8.29 7.44 3iddA1 TYR 74 HA 0.10 0.12 0.67 -0.75 4.56 4.69 3iddA1 TYR 74 HB2 0.04 0.30 0.12 -0.04 3.06 3.47 3iddA1 TYR 74 HB3 0.02 -0.03 0.05 -0.04 2.98 2.98 3iddA1 TYR 74 HD2 -0.01 0.07 -0.05 -0.04 7.15 7.12 3iddA1 TYR 74 HE2 -0.24 -0.06 -0.06 -0.04 6.85 6.45 3iddA1 PRO 75 HA -0.11 0.09 0.24 -0.51 4.44 4.14 3iddA1 PRO 75 HB2 -0.11 -0.03 -0.17 -0.04 2.28 1.93 3iddA1 PRO 75 HB3 -0.05 0.09 -0.04 -0.04 2.02 1.98 3iddA1 PRO 75 HG2 -0.41 -0.09 -0.04 -0.04 2.03 1.44 3iddA1 PRO 75 HG3 0.09 0.06 -0.06 -0.04 2.03 2.07 3iddA1 PRO 75 HD2 -0.16 0.04 0.12 -0.04 3.68 3.64 3iddA1 PRO 75 HD3 0.02 0.31 0.08 -0.04 3.65 4.02 3iddA1 GLY 76 H -1.58 0.06 -0.28 -0.55 8.43 6.09 3iddA1 GLY 76 HA2 -0.09 0.02 0.26 -0.51 4.01 3.68 3iddA1 GLY 76 HA3 -0.13 0.22 0.74 -0.51 4.01 4.33 3iddA1 ARG 77 H 0.11 0.18 0.10 -0.55 8.46 8.30 3iddA1 ARG 77 HA 0.16 0.03 0.31 -0.75 4.34 4.08 3iddA1 ARG 77 HB2 0.08 0.02 -0.03 -0.04 1.90 1.94 3iddA1 ARG 77 HB3 0.09 0.02 0.10 -0.04 1.80 1.97 3iddA1 ARG 77 HG2 0.09 0.00 0.12 -0.04 1.67 1.84 3iddA1 ARG 77 HG3 0.05 0.04 0.08 -0.04 1.67 1.80 3iddA1 ARG 77 HD2 0.05 0.02 0.03 -0.04 3.22 3.27 3iddA1 ARG 77 HD3 0.06 -0.02 -0.01 -0.04 3.22 3.21 3iddA1 GLY 78 H 0.00 0.14 -0.24 -0.55 8.43 7.80 3iddA1 GLY 78 HA2 0.04 -0.06 0.29 -0.51 4.01 3.78 3iddA1 GLY 78 HA3 -0.04 0.32 0.20 -0.51 4.01 3.98 3iddA1 PRO 79 HA 0.00 0.04 0.25 -0.51 4.44 4.22 3iddA1 PRO 79 HB2 -0.04 0.01 -0.25 -0.04 2.28 1.96 3iddA1 PRO 79 HB3 -0.02 0.03 -0.09 -0.04 2.02 1.90 3iddA1 PRO 79 HG2 -0.08 0.39 -0.22 -0.04 2.03 2.08 3iddA1 PRO 79 HG3 -0.06 0.09 -0.07 -0.04 2.03 1.96 3iddA1 PRO 79 HD2 -0.05 -0.07 -0.28 -0.04 3.68 3.24 3iddA1 PRO 79 HD3 -0.07 0.16 0.14 -0.04 3.65 3.83 3iddA1 PHE 80 H 0.13 0.60 -0.43 -0.55 8.34 8.09 3iddA1 PHE 80 HA 0.02 0.04 0.33 -0.75 4.62 4.26 3iddA1 PHE 80 HB2 -0.08 0.03 -0.10 -0.04 3.15 2.96 3iddA1 PHE 80 HB3 0.00 0.03 -0.04 -0.04 3.06 3.01 3iddA1 PHE 80 HD2 0.01 0.04 -0.14 -0.04 7.28 7.14 3iddA1 PHE 80 HE2 -0.54 0.01 -0.09 -0.04 7.38 6.71 3iddA1 PHE 80 HZ -1.22 0.01 -0.07 -0.04 7.32 6.00 3iddA1 GLU 81 H 0.13 0.57 -0.15 -0.55 8.60 8.61 3iddA1 GLU 81 HA -0.02 -0.03 0.47 -0.75 4.29 3.95 3iddA1 GLU 81 HB2 0.08 0.02 0.18 -0.04 2.09 2.32 3iddA1 GLU 81 HB3 0.05 0.20 0.15 -0.04 1.99 2.35 3iddA1 GLU 81 HG2 0.03 0.07 0.04 -0.04 2.34 2.44 3iddA1 GLU 81 HG3 0.01 -0.05 -0.20 -0.04 2.34 2.06 3iddA1 ALA 82 H 0.01 0.45 -0.29 -0.55 8.40 8.02 3iddA1 ALA 82 HA 0.00 -0.01 0.20 -0.75 4.34 3.78 3iddA1 ALA 82 HB3 0.01 0.06 -0.07 -0.04 1.41 1.37 3iddA1 LEU 83 H -0.04 0.62 -0.20 -0.55 8.37 8.20 3iddA1 LEU 83 HA -0.02 0.04 0.36 -0.75 4.35 3.97 3iddA1 LEU 83 HB2 -0.03 0.19 0.14 -0.04 1.64 1.90 3iddA1 LEU 83 HB3 -0.09 -0.04 -0.03 -0.04 1.64 1.43 3iddA1 LEU 83 HG 0.08 -0.02 -0.07 -0.04 1.64 1.58 3iddA1 LEU 83 HD13 -0.00 0.03 -0.11 -0.04 0.93 0.81 3iddA1 LEU 83 HD23 0.12 0.01 -0.18 -0.04 0.89 0.80 3iddA1 GLY 84 H -0.21 0.57 -0.35 -0.55 8.43 7.89 3iddA1 GLY 84 HA2 -0.03 -0.14 0.42 -0.51 4.01 3.75 3iddA1 GLY 84 HA3 -0.16 0.02 0.28 -0.51 4.01 3.64 3iddA1 LEU 85 H -0.04 0.44 -0.37 -0.55 8.37 7.86 3iddA1 LEU 85 HA -0.01 0.09 0.85 -0.75 4.35 4.53 3iddA1 LEU 85 HB2 -0.01 0.11 0.01 -0.04 1.64 1.71 3iddA1 LEU 85 HB3 0.00 -0.03 -0.00 -0.04 1.64 1.57 3iddA1 LEU 85 HG 0.01 0.02 -0.24 -0.04 1.64 1.39 3iddA1 LEU 85 HD13 -0.01 -0.01 -0.17 -0.04 0.93 0.70 3iddA1 LEU 85 HD23 0.01 0.01 -0.28 -0.04 0.89 0.58 3iddA1 GLY 86 H -0.02 0.30 -0.57 -0.55 8.43 7.60 3iddA1 GLY 86 HA2 -0.02 0.05 0.13 -0.51 4.01 3.66 3iddA1 GLY 86 HA3 -0.01 0.03 0.33 -0.51 4.01 3.84 3iddA1 ASP 88 HA -0.02 -0.06 0.17 -0.75 4.63 3.96 3iddA1 ASP 88 HB2 -0.01 -0.06 0.04 -0.04 2.71 2.63 3iddA1 ASP 88 HB3 -0.02 0.05 -0.13 -0.04 2.70 2.56 3iddA1 ILE 89 H -0.01 0.19 0.08 -0.55 8.25 7.96 3iddA1 ILE 89 HA -0.01 0.17 0.79 -0.75 4.18 4.37 3iddA1 ILE 89 HB -0.01 0.01 0.04 -0.04 1.89 1.88 3iddA1 ILE 89 HG12 -0.00 -0.03 -0.07 -0.04 1.49 1.34 3iddA1 ILE 89 HG13 -0.01 0.06 -0.20 -0.04 1.21 1.02 3iddA1 ILE 89 HG23 -0.00 -0.01 -0.20 -0.04 0.93 0.67 3iddA1 ILE 89 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.69 3iddA1 ARG 90 H -0.01 0.16 0.14 -0.55 8.46 8.20 3iddA1 ARG 90 HA -0.01 0.27 0.79 -0.75 4.34 4.63 3iddA1 ARG 90 HB2 -0.02 -0.09 -0.01 -0.04 1.90 1.74 3iddA1 ARG 90 HB3 -0.01 0.08 0.07 -0.04 1.80 1.91 3iddA1 ARG 90 HG2 -0.01 0.06 -0.02 -0.04 1.67 1.67 3iddA1 ARG 90 HG3 -0.01 0.06 -0.50 -0.04 1.67 1.18 3iddA1 ARG 90 HD2 -0.01 -0.02 -0.08 -0.04 3.22 3.07 3iddA1 ARG 90 HD3 -0.02 -0.01 -0.18 -0.04 3.22 2.98 3iddA1 PRO 91 HA -0.00 0.17 0.50 -0.51 4.44 4.60 3iddA1 PRO 91 HB2 0.00 -0.13 0.09 -0.04 2.28 2.21 3iddA1 PRO 91 HB3 0.01 0.06 0.05 -0.04 2.02 2.11 3iddA1 PRO 91 HG2 0.01 0.05 0.12 -0.04 2.03 2.17 3iddA1 PRO 91 HG3 0.00 0.18 0.02 -0.04 2.03 2.19 3iddA1 PRO 91 HD2 -0.00 0.03 0.23 -0.04 3.68 3.90 3iddA1 PRO 91 HD3 -0.01 0.21 0.14 -0.04 3.65 3.95 3iddA1 GLY 92 H -0.00 0.71 0.29 -0.55 8.43 8.88 3iddA1 GLY 92 HA2 -0.00 -0.06 0.38 -0.51 4.01 3.82 3iddA1 GLY 92 HA3 -0.01 0.08 0.71 -0.51 4.01 4.28 3iddA1 ASP 93 H -0.02 0.36 -0.13 -0.55 8.40 8.06 3iddA1 ASP 93 HA -0.02 0.14 0.84 -0.75 4.63 4.83 3iddA1 ASP 93 HB2 -0.02 -0.02 0.09 -0.04 2.71 2.72 3iddA1 ASP 93 HB3 -0.02 0.03 0.10 -0.04 2.70 2.76 3iddA1 LEU 94 H -0.02 0.66 0.43 -0.55 8.37 8.89 3iddA1 LEU 94 HA -0.09 0.19 0.90 -0.75 4.35 4.60 3iddA1 LEU 94 HB2 0.01 0.02 0.05 -0.04 1.64 1.68 3iddA1 LEU 94 HB3 0.06 -0.05 -0.08 -0.04 1.64 1.53 3iddA1 LEU 94 HG -0.04 -0.05 -0.26 -0.04 1.64 1.25 3iddA1 LEU 94 HD13 -0.09 0.01 -0.13 -0.04 0.93 0.68 3iddA1 LEU 94 HD23 -0.22 0.00 -0.29 -0.04 0.89 0.34 3iddA1 ALA 95 H -0.20 0.52 0.31 -0.55 8.40 8.49 3iddA1 ALA 95 HA 0.07 0.43 1.21 -0.75 4.34 5.30 3iddA1 ALA 95 HB3 -0.01 0.01 -0.17 -0.04 1.41 1.20 3iddA1 PHE 96 H 0.26 0.67 0.34 -0.55 8.34 9.06 3iddA1 PHE 96 HA 0.02 0.22 0.92 -0.75 4.62 5.03 3iddA1 PHE 96 HB2 0.02 -0.14 0.05 -0.04 3.15 3.03 3iddA1 PHE 96 HB3 0.01 0.10 0.16 -0.04 3.06 3.29 3iddA1 PHE 96 HD2 0.02 0.04 -0.20 -0.04 7.28 7.10 3iddA1 PHE 96 HE2 0.03 0.05 -0.19 -0.04 7.38 7.22 3iddA1 PHE 96 HZ 0.03 0.05 -0.15 -0.04 7.32 7.20 3iddA1 ARG 97 H 0.12 0.27 0.23 -0.55 8.46 8.54 3iddA1 ARG 97 HA 0.07 0.19 0.89 -0.75 4.34 4.73 3iddA1 ARG 97 HB2 0.08 -0.09 0.00 -0.04 1.90 1.85 3iddA1 ARG 97 HB3 0.06 0.02 0.12 -0.04 1.80 1.96 3iddA1 ARG 97 HG2 0.07 0.06 0.08 -0.04 1.67 1.84 3iddA1 ARG 97 HG3 0.07 -0.01 -0.03 -0.04 1.67 1.66 3iddA1 ARG 97 HD2 0.07 -0.04 -0.10 -0.04 3.22 3.11 3iddA1 ARG 97 HD3 0.07 -0.05 -0.07 -0.04 3.22 3.13 3iddA1 ALA 98 H 0.01 0.58 0.32 -0.55 8.40 8.77 3iddA1 ALA 98 HA -0.03 0.33 0.89 -0.75 4.34 4.78 3iddA1 ALA 98 HB3 -0.11 -0.05 -0.38 -0.04 1.41 0.82 3iddA1 ASN 99 H -0.09 0.50 0.25 -0.55 8.53 8.64 3iddA1 ASN 99 HA 0.05 0.34 0.84 -0.75 4.76 5.24 3iddA1 ASN 99 HB2 -0.00 -0.12 0.02 -0.04 2.88 2.74 3iddA1 ASN 99 HB3 0.10 0.15 -0.04 -0.04 2.79 2.96 3iddA1 ASN 99 HD21 0.02 -0.08 -0.08 -0.04 7.03 6.84 3iddA1 ASN 99 HD22 -0.03 0.23 0.02 -0.04 7.74 7.92 3iddA1 PHE 100 H 0.15 0.51 0.16 -0.55 8.34 8.61 3iddA1 PHE 100 HA -0.00 0.20 0.78 -0.75 4.62 4.85 3iddA1 PHE 100 HB2 0.04 0.02 0.09 -0.04 3.15 3.25 3iddA1 PHE 100 HB3 0.00 -0.07 -0.06 -0.04 3.06 2.89 3iddA1 PHE 100 HD2 -0.01 0.11 -0.13 -0.04 7.28 7.21 3iddA1 PHE 100 HE2 -0.03 0.02 -0.24 -0.04 7.38 7.09 3iddA1 PHE 100 HZ -0.02 -0.02 -0.25 -0.04 7.32 6.99 3iddA1 ALA 101 H 0.09 0.61 0.22 -0.55 8.40 8.78 3iddA1 ALA 101 HA 0.05 -0.06 0.67 -0.75 4.34 4.25 3iddA1 ALA 101 HB3 -0.00 0.05 -0.20 -0.04 1.41 1.22 3iddA1 THR 102 H 0.01 0.33 0.32 -0.55 8.28 8.39 3iddA1 THR 102 HA 0.02 0.23 0.82 -0.75 4.39 4.70 3iddA1 THR 102 HB 0.00 -0.22 0.19 -0.04 4.32 4.25 3iddA1 THR 102 HG23 0.00 0.02 -0.04 -0.04 1.22 1.16 3iddA1 ASN 103 H 0.00 0.28 -0.00 -0.55 8.53 8.26 3iddA1 ASN 103 HA -0.01 0.33 0.71 -0.75 4.76 5.03 3iddA1 ASN 103 HB2 -0.01 0.02 -0.37 -0.04 2.88 2.48 3iddA1 ASN 103 HB3 -0.01 0.04 -0.05 -0.04 2.79 2.72 3iddA1 ASN 103 HD21 -0.02 0.02 -0.17 -0.04 7.03 6.82 3iddA1 ASN 103 HD22 -0.02 0.03 -0.18 -0.04 7.74 7.52 3iddA1 ARG 104 H -0.00 0.32 0.10 -0.55 8.46 8.32 3iddA1 ARG 104 HA -0.00 0.13 0.90 -0.75 4.34 4.61 3iddA1 ARG 104 HB2 -0.00 0.01 0.14 -0.04 1.90 2.01 3iddA1 ARG 104 HB3 -0.00 0.03 0.01 -0.04 1.80 1.80 3iddA1 ARG 104 HG2 -0.00 0.05 -0.02 -0.04 1.67 1.66 3iddA1 ARG 104 HG3 -0.00 -0.08 -0.06 -0.04 1.67 1.49 3iddA1 ARG 104 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 3iddA1 ARG 104 HD3 -0.00 0.03 0.00 -0.04 3.22 3.21 3iddA1 ASP 105 H -0.01 0.18 0.10 -0.55 8.40 8.12 3iddA1 ASP 105 HA -0.01 0.02 0.34 -0.75 4.63 4.24 3iddA1 ASP 105 HB2 -0.01 0.03 0.09 -0.04 2.71 2.78 3iddA1 ASP 105 HB3 -0.01 0.01 0.10 -0.04 2.70 2.76 3iddA1 GLY 106 H -0.01 0.13 -0.15 -0.55 8.43 7.85 3iddA1 GLY 106 HA2 -0.01 0.02 0.24 -0.51 4.01 3.76 3iddA1 GLY 106 HA3 -0.01 0.06 0.16 -0.51 4.01 3.71 3iddA1 VAL 107 H -0.01 0.30 -0.75 -0.55 8.24 7.23 3iddA1 VAL 107 HA -0.01 0.20 0.82 -0.75 4.13 4.39 3iddA1 VAL 107 HB -0.00 0.04 -0.03 -0.04 2.12 2.09 3iddA1 VAL 107 HG13 -0.00 -0.01 -0.37 -0.04 0.97 0.54 3iddA1 VAL 107 HG23 -0.00 0.03 -0.16 -0.04 0.95 0.78 3iddA1 ILE 108 H -0.01 0.64 0.10 -0.55 8.25 8.43 3iddA1 ILE 108 HA -0.01 0.14 0.80 -0.75 4.18 4.36 3iddA1 ILE 108 HB -0.01 0.11 0.13 -0.04 1.89 2.08 3iddA1 ILE 108 HG12 -0.01 0.13 -0.11 -0.04 1.49 1.45 3iddA1 ILE 108 HG13 -0.02 -0.03 -0.13 -0.04 1.21 0.99 3iddA1 ILE 108 HG23 -0.02 -0.03 -0.29 -0.04 0.93 0.55 3iddA1 ILE 108 HD13 -0.02 -0.02 -0.26 -0.04 0.88 0.54 3iddA1 VAL 109 H -0.01 0.38 0.24 -0.55 8.24 8.31 3iddA1 VAL 109 HA -0.00 0.11 0.52 -0.75 4.13 3.99 3iddA1 VAL 109 HB -0.00 -0.02 0.05 -0.04 2.12 2.10 3iddA1 VAL 109 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.78 3iddA1 VAL 109 HG23 -0.00 0.03 -0.06 -0.04 0.95 0.87 3iddA1 ASP 110 H -0.01 0.28 0.13 -0.55 8.40 8.25 3iddA1 ASP 110 HA -0.02 0.20 0.72 -0.75 4.63 4.77 3iddA1 ASP 110 HB2 -0.01 0.17 -0.11 -0.04 2.71 2.72 3iddA1 ASP 110 HB3 -0.00 -0.09 0.22 -0.04 2.70 2.78 3iddA1 ARG 111 H -0.03 0.24 0.01 -0.55 8.46 8.12 3iddA1 ARG 111 HA -0.03 0.11 0.11 -0.75 4.34 3.78 3iddA1 ARG 111 HB2 -0.06 -0.01 -0.02 -0.04 1.90 1.77 3iddA1 ARG 111 HB3 -0.07 0.08 0.05 -0.04 1.80 1.82 3iddA1 ARG 111 HG2 -0.05 0.05 -0.13 -0.04 1.67 1.50 3iddA1 ARG 111 HG3 -0.03 -0.02 -0.28 -0.04 1.67 1.30 3iddA1 ARG 111 HD2 -0.03 -0.02 -0.47 -0.04 3.22 2.67 3iddA1 ARG 111 HD3 -0.03 0.03 -0.30 -0.04 3.22 2.88 3iddA1 ARG 112 H -0.04 -0.12 -0.77 -0.55 8.46 6.98 3iddA1 ARG 112 HA -0.05 0.40 0.86 -0.75 4.34 4.80 3iddA1 ARG 112 HB2 -0.14 -0.10 -0.10 -0.04 1.90 1.52 3iddA1 ARG 112 HB3 -0.22 -0.08 0.09 -0.04 1.80 1.55 3iddA1 ARG 112 HG2 -1.23 0.08 -0.03 -0.04 1.67 0.46 3iddA1 ARG 112 HG3 -0.30 0.01 -0.50 -0.04 1.67 0.84 3iddA1 ARG 112 HD2 -0.19 -0.05 -0.11 -0.04 3.22 2.83 3iddA1 ARG 112 HD3 -0.46 0.02 -0.05 -0.04 3.22 2.69 3iddA1 ALA 113 H 0.02 0.23 0.14 -0.55 8.40 8.24 3iddA1 ALA 113 HA 0.02 0.01 0.21 -0.75 4.34 3.82 3iddA1 ALA 113 HB3 0.06 0.09 -0.25 -0.04 1.41 1.27 3iddA1 GLY 114 H -0.00 -0.04 -0.30 -0.55 8.43 7.54 3iddA1 GLY 114 HA2 -0.00 0.01 0.22 -0.51 4.01 3.73 3iddA1 GLY 114 HA3 0.01 0.08 0.28 -0.51 4.01 3.87 3iddA1 ARG 115 H 0.05 0.50 -0.57 -0.55 8.46 7.89 3iddA1 ARG 115 HA 0.17 -0.04 0.29 -0.75 4.34 4.01 3iddA1 ARG 115 HB2 0.05 0.26 0.31 -0.04 1.90 2.48 3iddA1 ARG 115 HB3 0.11 -0.08 0.22 -0.04 1.80 2.01 3iddA1 ARG 115 HG2 0.17 -0.03 0.02 -0.04 1.67 1.80 3iddA1 ARG 115 HG3 0.01 -0.11 -0.34 -0.04 1.67 1.18 3iddA1 ARG 115 HD2 0.05 0.03 -0.01 -0.04 3.22 3.25 3iddA1 ARG 115 HD3 0.09 -0.00 -0.01 -0.04 3.22 3.26 3iddA1 GLU 116 H 0.03 0.51 -0.16 -0.55 8.60 8.43 3iddA1 GLU 116 HA 0.01 -0.03 0.49 -0.75 4.29 4.00 3iddA1 GLU 116 HB2 -0.01 0.09 0.08 -0.04 2.09 2.21 3iddA1 GLU 116 HB3 -0.02 -0.08 -0.02 -0.04 1.99 1.83 3iddA1 GLU 116 HG2 0.01 0.08 0.09 -0.04 2.34 2.48 3iddA1 GLU 116 HG3 -0.01 0.04 0.06 -0.04 2.34 2.40 3iddA1 ASN 117 H -0.01 0.04 0.23 -0.55 8.53 8.25 3iddA1 ASN 117 HA -0.04 0.40 0.98 -0.75 4.76 5.34 3iddA1 ASN 117 HB2 -0.00 -0.04 0.12 -0.04 2.88 2.92 3iddA1 ASN 117 HB3 -0.01 -0.04 0.12 -0.04 2.79 2.82 3iddA1 ASN 117 HD21 -0.01 0.38 0.16 -0.04 7.03 7.52 3iddA1 ASN 117 HD22 -0.01 0.04 0.12 -0.04 7.74 7.85 3iddA1 LYS 118 H -0.03 0.05 0.10 -0.55 8.42 7.98 3iddA1 LYS 118 HA -0.04 -0.01 0.30 -0.75 4.32 3.82 3iddA1 LYS 118 HB2 -0.02 -0.03 0.19 -0.04 1.87 1.97 3iddA1 LYS 118 HB3 -0.03 0.07 0.12 -0.04 1.79 1.91 3iddA1 LYS 118 HG2 -0.02 -0.02 0.05 -0.04 1.46 1.44 3iddA1 LYS 118 HG3 -0.01 0.03 0.04 -0.04 1.46 1.47 3iddA1 LYS 118 HD2 -0.01 0.04 -0.05 -0.04 1.69 1.62 3iddA1 LYS 118 HD3 -0.02 -0.00 -0.19 -0.04 1.68 1.43 3iddA1 LYS 118 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.92 3iddA1 LYS 118 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 3iddA1 GLY 119 H -0.05 0.13 0.25 -0.55 8.43 8.21 3iddA1 GLY 119 HA2 -0.05 -0.02 0.35 -0.51 4.01 3.78 3iddA1 GLY 119 HA3 -0.07 0.19 0.66 -0.51 4.01 4.29 3iddA1 ASN 120 H -0.14 0.63 -0.03 -0.55 8.53 8.44 3iddA1 ASN 120 HA -0.48 0.07 0.32 -0.75 4.76 3.91 3iddA1 ASN 120 HB2 -0.16 0.10 0.16 -0.04 2.88 2.93 3iddA1 ASN 120 HB3 -0.36 0.00 -0.07 -0.04 2.79 2.32 3iddA1 ASN 120 HD21 -0.06 0.15 -0.10 -0.04 7.03 6.98 3iddA1 ASN 120 HD22 -0.05 0.18 -0.00 -0.04 7.74 7.83 3iddA1 GLU 121 H -0.08 0.14 -0.03 -0.55 8.60 8.08 3iddA1 GLU 121 HA -0.00 0.09 0.35 -0.75 4.29 3.98 3iddA1 GLU 121 HB2 -0.00 0.08 0.08 -0.04 2.09 2.20 3iddA1 GLU 121 HB3 -0.01 0.11 0.13 -0.04 1.99 2.18 3iddA1 GLU 121 HG2 -0.04 -0.08 0.07 -0.04 2.34 2.25 3iddA1 GLU 121 HG3 -0.03 -0.05 -0.06 -0.04 2.34 2.16 3iddA1 GLU 122 H -0.08 0.10 -0.54 -0.55 8.60 7.53 3iddA1 GLU 122 HA -0.01 0.13 0.60 -0.75 4.29 4.26 3iddA1 GLU 122 HB2 -0.07 0.12 0.08 -0.04 2.09 2.18 3iddA1 GLU 122 HB3 0.06 -0.01 0.05 -0.04 1.99 2.06 3iddA1 GLU 122 HG2 0.02 0.06 0.00 -0.04 2.34 2.38 3iddA1 GLU 122 HG3 -0.02 -0.11 -0.03 -0.04 2.34 2.14 3iddA1 LEU 123 H -0.24 0.37 -0.01 -0.55 8.37 7.94 3iddA1 LEU 123 HA -0.36 0.00 0.56 -0.75 4.35 3.79 3iddA1 LEU 123 HB2 -0.47 0.15 0.18 -0.04 1.64 1.46 3iddA1 LEU 123 HB3 -0.15 0.02 -0.03 -0.04 1.64 1.44 3iddA1 LEU 123 HG -0.35 0.13 0.02 -0.04 1.64 1.40 3iddA1 LEU 123 HD13 -0.37 0.02 -0.08 -0.04 0.93 0.47 3iddA1 LEU 123 HD23 -0.44 -0.04 -0.02 -0.04 0.89 0.35 3iddA1 ALA 124 H -0.02 0.76 -0.03 -0.55 8.40 8.56 3iddA1 ALA 124 HA 0.28 -0.00 0.23 -0.75 4.34 4.09 3iddA1 ALA 124 HB3 0.16 0.07 -0.11 -0.04 1.41 1.49 3iddA1 ASP 125 H 0.02 0.26 -0.41 -0.55 8.40 7.72 3iddA1 ASP 125 HA 0.06 0.09 0.39 -0.75 4.63 4.41 3iddA1 ASP 125 HB2 0.04 0.04 0.22 -0.04 2.71 2.96 3iddA1 ASP 125 HB3 0.05 -0.03 0.05 -0.04 2.70 2.72 3iddA1 ALA 126 H 0.02 0.38 -0.16 -0.55 8.40 8.10 3iddA1 ALA 126 HA 0.08 0.02 0.28 -0.75 4.34 3.96 3iddA1 ALA 126 HB3 0.11 -0.02 0.11 -0.04 1.41 1.56 3iddA1 ILE 127 H 0.08 0.36 -0.56 -0.55 8.25 7.58 3iddA1 ILE 127 HA 0.07 0.16 0.90 -0.75 4.18 4.55 3iddA1 ILE 127 HB 0.05 -0.07 0.12 -0.04 1.89 1.94 3iddA1 ILE 127 HG12 0.10 0.14 -0.08 -0.04 1.49 1.62 3iddA1 ILE 127 HG13 0.11 0.29 -0.11 -0.04 1.21 1.46 3iddA1 ILE 127 HG23 -0.01 -0.03 -0.09 -0.04 0.93 0.75 3iddA1 ILE 127 HD13 0.05 -0.06 -0.16 -0.04 0.88 0.67 3iddA1 SER 128 H 0.09 0.52 -0.16 -0.55 8.46 8.37 3iddA1 SER 128 HA 0.15 0.12 0.87 -0.75 4.49 4.88 3iddA1 SER 128 HB2 0.08 0.11 0.36 -0.04 3.95 4.45 3iddA1 SER 128 HB3 0.08 -0.03 0.21 -0.04 3.93 4.15 3iddA1 LEU 129 H 0.19 0.47 0.32 -0.55 8.37 8.81 3iddA1 LEU 129 HA 0.10 0.04 0.75 -0.75 4.35 4.48 3iddA1 LEU 129 HB2 0.11 0.03 -0.05 -0.04 1.64 1.69 3iddA1 LEU 129 HB3 0.09 0.14 -0.15 -0.04 1.64 1.68 3iddA1 LEU 129 HG 0.17 0.03 -0.49 -0.04 1.64 1.31 3iddA1 LEU 129 HD13 0.15 -0.02 -0.11 -0.04 0.93 0.91 3iddA1 LEU 129 HD23 0.07 0.02 -0.11 -0.04 0.89 0.83 3iddA1 ASP 130 H 0.09 0.15 0.13 -0.55 8.40 8.22 3iddA1 ASP 130 HA 0.13 0.21 0.70 -0.75 4.63 4.91 3iddA1 ASP 130 HB2 0.06 -0.07 0.11 -0.04 2.71 2.76 3iddA1 ASP 130 HB3 0.06 0.11 -0.17 -0.04 2.70 2.66 3iddA1 GLY 132 HA2 0.03 -0.02 0.24 -0.51 4.01 3.76 3iddA1 GLY 132 HA3 0.06 -0.11 0.34 -0.51 4.01 3.79 3iddA1 GLU 133 H 0.01 0.09 0.16 -0.55 8.60 8.32 3iddA1 GLU 133 HA -0.13 0.13 0.46 -0.75 4.29 4.00 3iddA1 GLU 133 HB2 -0.20 -0.01 0.14 -0.04 2.09 1.98 3iddA1 GLU 133 HB3 -0.12 -0.06 0.11 -0.04 1.99 1.88 3iddA1 GLU 133 HG2 -0.82 0.03 -0.09 -0.04 2.34 1.42 3iddA1 GLU 133 HG3 -0.75 0.01 0.01 -0.04 2.34 1.58 3iddA1 TYR 134 H 0.09 0.13 -0.18 -0.55 8.29 7.79 3iddA1 TYR 134 HA -0.15 0.40 1.13 -0.75 4.56 5.18 3iddA1 TYR 134 HB2 0.06 -0.06 0.06 -0.04 3.06 3.08 3iddA1 TYR 134 HB3 -0.44 0.04 -0.02 -0.04 2.98 2.52 3iddA1 TYR 134 HD2 -0.03 0.02 -0.06 -0.04 7.15 7.05 3iddA1 TYR 134 HE2 0.01 0.00 -0.10 -0.04 6.85 6.72 3iddA1 SER 135 H -0.21 0.55 0.36 -0.55 8.46 8.61 3iddA1 SER 135 HA -0.04 0.24 1.18 -0.75 4.49 5.11 3iddA1 SER 135 HB2 -0.09 -0.02 0.02 -0.04 3.95 3.83 3iddA1 SER 135 HB3 -0.06 0.03 -0.14 -0.04 3.93 3.72 3iddA1 PHE 136 H 0.14 0.52 0.24 -0.55 8.34 8.68 3iddA1 PHE 136 HA -0.13 0.26 1.08 -0.75 4.62 5.08 3iddA1 PHE 136 HB2 -0.15 0.02 0.28 -0.04 3.15 3.26 3iddA1 PHE 136 HB3 -0.43 0.02 0.04 -0.04 3.06 2.65 3iddA1 PHE 136 HD2 -0.44 0.15 -0.00 -0.04 7.28 6.95 3iddA1 PHE 136 HE2 -0.17 -0.00 -0.10 -0.04 7.38 7.06 3iddA1 PHE 136 HZ -0.19 -0.02 -0.05 -0.04 7.32 7.02 3iddA1 ARG 137 H 0.04 0.71 0.36 -0.55 8.46 9.02 3iddA1 ARG 137 HA 0.08 0.09 0.96 -0.75 4.34 4.72 3iddA1 ARG 137 HB2 0.02 0.03 0.10 -0.04 1.90 2.01 3iddA1 ARG 137 HB3 0.03 0.03 -0.06 -0.04 1.80 1.77 3iddA1 ARG 137 HG2 0.04 0.02 -0.05 -0.04 1.67 1.64 3iddA1 ARG 137 HG3 0.02 -0.07 -0.44 -0.04 1.67 1.14 3iddA1 ARG 137 HD2 0.01 0.04 -0.09 -0.04 3.22 3.15 3iddA1 ARG 137 HD3 0.01 -0.05 -0.11 -0.04 3.22 3.03 3iddA1 VAL 138 H 0.09 0.26 0.12 -0.55 8.24 8.16 3iddA1 VAL 138 HA 0.05 0.42 1.12 -0.75 4.13 4.97 3iddA1 VAL 138 HB 0.10 0.17 0.04 -0.04 2.12 2.39 3iddA1 VAL 138 HG13 0.03 -0.04 -0.29 -0.04 0.97 0.62 3iddA1 VAL 138 HG23 0.10 -0.02 -0.21 -0.04 0.95 0.77 3iddA1 LYS 139 H 0.04 0.44 0.25 -0.55 8.42 8.60 3iddA1 LYS 139 HA 0.06 0.11 0.81 -0.75 4.32 4.55 3iddA1 LYS 139 HB2 0.03 0.04 -0.09 -0.04 1.87 1.82 3iddA1 LYS 139 HB3 0.03 -0.02 0.00 -0.04 1.79 1.76 3iddA1 LYS 139 HG2 0.03 0.08 -0.08 -0.04 1.46 1.45 3iddA1 LYS 139 HG3 0.03 -0.11 0.12 -0.04 1.46 1.46 3iddA1 LYS 139 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.58 3iddA1 LYS 139 HD3 0.01 0.04 -0.10 -0.04 1.68 1.58 3iddA1 LYS 139 HE2 0.00 0.24 0.17 -0.04 2.99 3.36 3iddA1 LYS 139 HE3 0.01 -0.06 0.08 -0.04 2.99 2.97 3iddA1 SER 140 H 0.07 0.12 0.14 -0.55 8.46 8.25 3iddA1 SER 140 HA 0.14 0.21 0.97 -0.75 4.49 5.06 3iddA1 SER 140 HB2 0.35 0.01 -0.12 -0.04 3.95 4.15 3iddA1 SER 140 HB3 0.09 -0.13 -0.03 -0.04 3.93 3.82 3iddA1 GLY 141 H 0.05 0.87 0.17 -0.55 8.43 8.98 3iddA1 GLY 141 HA2 0.01 0.16 0.78 -0.51 4.01 4.44 3iddA1 GLY 141 HA3 -0.01 -0.05 0.30 -0.51 4.01 3.74 3iddA1 VAL 142 H -0.03 0.11 0.13 -0.55 8.24 7.90 3iddA1 VAL 142 HA -0.01 0.07 0.73 -0.75 4.13 4.16 3iddA1 VAL 142 HB -0.00 -0.02 0.10 -0.04 2.12 2.16 3iddA1 VAL 142 HG13 -0.00 0.01 0.06 -0.04 0.97 1.00 3iddA1 VAL 142 HG23 -0.03 -0.00 0.02 -0.04 0.95 0.89 3iddA1 GLU 143 H -0.00 0.07 0.17 -0.55 8.60 8.29 3iddA1 GLU 143 HA 0.03 0.13 0.16 -0.75 4.29 3.85 3iddA1 GLU 143 HB2 0.01 0.09 -0.05 -0.04 2.09 2.10 3iddA1 GLU 143 HB3 0.22 -0.12 0.23 -0.04 1.99 2.28 3iddA1 GLU 143 HG2 0.06 0.19 0.12 -0.04 2.34 2.67 3iddA1 GLU 143 HG3 0.03 -0.10 0.00 -0.04 2.34 2.23 3iddA1 HIS 144 H 0.23 0.04 0.18 -0.55 8.41 8.32 3iddA1 HIS 144 HA 0.18 0.10 0.38 -0.75 4.63 4.53 3iddA1 HIS 144 HB2 0.09 0.02 0.22 -0.04 3.26 3.55 3iddA1 HIS 144 HB3 0.07 0.20 0.26 -0.04 3.20 3.68 3iddA1 HIS 144 HD2 0.02 0.01 -0.09 -0.04 6.97 6.86 3iddA1 HIS 144 HE1 0.02 -0.01 0.00 -0.04 7.75 7.72 3iddA1 ARG 145 H -0.36 0.37 -0.56 -0.55 8.46 7.35 3iddA1 ARG 145 HA -0.17 0.11 0.40 -0.75 4.34 3.92 3iddA1 ARG 145 HB2 -0.20 0.31 0.16 -0.04 1.90 2.12 3iddA1 ARG 145 HB3 -0.09 -0.02 0.01 -0.04 1.80 1.65 3iddA1 ARG 145 HG2 -0.10 0.05 0.07 -0.04 1.67 1.64 3iddA1 ARG 145 HG3 -0.61 -0.09 0.03 -0.04 1.67 0.96 3iddA1 ARG 145 HD2 -0.06 -0.02 0.03 -0.04 3.22 3.14 3iddA1 ARG 145 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.17 3iddA1 ALA 146 H -0.04 0.52 0.39 -0.55 8.40 8.73 3iddA1 ALA 146 HA 0.02 0.17 0.76 -0.75 4.34 4.54 3iddA1 ALA 146 HB3 -0.17 -0.02 -0.23 -0.04 1.41 0.95 3iddA1 ALA 147 H 0.01 0.52 0.26 -0.55 8.40 8.65 3iddA1 ALA 147 HA 0.03 0.08 0.40 -0.75 4.34 4.10 3iddA1 ALA 147 HB3 0.03 0.03 0.02 -0.04 1.41 1.45 3iddA1 LEU 148 H 0.12 0.25 0.07 -0.55 8.37 8.27 3iddA1 LEU 148 HA 0.07 0.36 1.03 -0.75 4.35 5.06 3iddA1 LEU 148 HB2 0.03 -0.02 -0.10 -0.04 1.64 1.51 3iddA1 LEU 148 HB3 0.06 -0.08 0.03 -0.04 1.64 1.60 3iddA1 LEU 148 HG 0.18 0.01 -0.47 -0.04 1.64 1.31 3iddA1 LEU 148 HD13 0.11 0.04 -0.13 -0.04 0.93 0.90 3iddA1 LEU 148 HD23 -0.17 -0.02 -0.16 -0.04 0.89 0.49 3iddA1 VAL 149 H 0.06 0.71 0.35 -0.55 8.24 8.82 3iddA1 VAL 149 HA 0.08 0.33 1.11 -0.75 4.13 4.89 3iddA1 VAL 149 HB 0.01 -0.02 0.11 -0.04 2.12 2.18 3iddA1 VAL 149 HG13 -0.01 0.01 -0.05 -0.04 0.97 0.88 3iddA1 VAL 149 HG23 0.03 0.01 -0.16 -0.04 0.95 0.79 3iddA1 VAL 150 H 0.02 0.63 0.38 -0.55 8.24 8.72 3iddA1 VAL 150 HA -0.26 0.49 1.14 -0.75 4.13 4.75 3iddA1 VAL 150 HB -0.48 0.01 0.02 -0.04 2.12 1.63 3iddA1 VAL 150 HG13 0.18 -0.03 -0.17 -0.04 0.97 0.90 3iddA1 VAL 150 HG23 -0.34 -0.02 -0.13 -0.04 0.95 0.42 3iddA1 SER 151 H -0.24 0.56 0.42 -0.55 8.46 8.66 3iddA1 SER 151 HA -0.05 0.15 0.91 -0.75 4.49 4.75 3iddA1 SER 151 HB2 -0.09 -0.06 0.12 -0.04 3.95 3.87 3iddA1 SER 151 HB3 -0.06 0.03 0.00 -0.04 3.93 3.86 3iddA1 GLY 152 H -0.03 0.34 0.22 -0.55 8.43 8.41 3iddA1 GLY 152 HA2 -0.15 0.16 0.42 -0.51 4.01 3.92 3iddA1 GLY 152 HA3 -0.05 0.09 0.53 -0.51 4.01 4.06 3iddA1 PRO 153 HA -0.03 0.08 0.74 -0.51 4.44 4.72 3iddA1 PRO 153 HB2 -0.04 0.00 0.03 -0.04 2.28 2.23 3iddA1 PRO 153 HB3 -0.08 0.02 0.09 -0.04 2.02 2.02 3iddA1 PRO 153 HG2 -0.15 0.00 0.12 -0.04 2.03 1.97 3iddA1 PRO 153 HG3 -0.20 0.01 0.10 -0.04 2.03 1.90 3iddA1 PRO 153 HD2 -0.62 0.10 0.18 -0.04 3.68 3.30 3iddA1 PRO 153 HD3 -0.33 0.29 0.26 -0.04 3.65 3.83 3iddA1 ASP 154 H 0.01 0.16 0.20 -0.55 8.40 8.21 3iddA1 ASP 154 HA 0.02 0.08 0.39 -0.75 4.63 4.37 3iddA1 ASP 154 HB2 0.02 -0.07 -0.02 -0.04 2.71 2.60 3iddA1 ASP 154 HB3 0.04 0.06 0.05 -0.04 2.70 2.81 3iddA1 LEU 155 H 0.04 0.18 -0.15 -0.55 8.37 7.89 3iddA1 LEU 155 HA 0.07 0.04 0.68 -0.75 4.35 4.38 3iddA1 LEU 155 HB2 0.02 0.20 -0.00 -0.04 1.64 1.82 3iddA1 LEU 155 HB3 0.02 -0.01 -0.14 -0.04 1.64 1.46 3iddA1 LEU 155 HG 0.03 -0.01 -0.11 -0.04 1.64 1.50 3iddA1 LEU 155 HD13 0.12 -0.00 -0.17 -0.04 0.93 0.83 3iddA1 LEU 155 HD23 0.05 0.03 -0.26 -0.04 0.89 0.68 3iddA1 SER 156 H 0.03 0.16 0.16 -0.55 8.46 8.26 3iddA1 SER 156 HA 0.00 0.16 0.73 -0.75 4.49 4.63 3iddA1 SER 156 HB2 0.02 0.21 -0.02 -0.04 3.95 4.11 3iddA1 SER 156 HB3 0.02 -0.12 0.13 -0.04 3.93 3.92 3iddA1 ASP 157 H -0.02 0.14 0.01 -0.55 8.40 7.99 3iddA1 ASP 157 HA -0.05 0.27 0.76 -0.75 4.63 4.85 3iddA1 ASP 157 HB2 -0.09 0.31 -0.13 -0.04 2.71 2.76 3iddA1 ASP 157 HB3 -0.09 -0.08 -0.17 -0.04 2.70 2.31 3iddA1 ILE 159 HA 0.04 -0.10 0.46 -0.75 4.18 3.83 3iddA1 ILE 159 HB 0.09 0.02 -0.12 -0.04 1.89 1.84 3iddA1 ILE 159 HG12 0.04 -0.02 -0.19 -0.04 1.49 1.28 3iddA1 ILE 159 HG13 0.04 0.08 -0.54 -0.04 1.21 0.75 3iddA1 ILE 159 HG23 0.05 -0.06 -0.08 -0.04 0.93 0.80 3iddA1 ILE 159 HD13 0.21 0.00 -0.17 -0.04 0.88 0.88 3iddA1 GLY 160 H 0.06 0.30 0.18 -0.55 8.43 8.41 3iddA1 GLY 160 HA2 0.06 0.13 0.69 -0.51 4.01 4.39 3iddA1 GLY 160 HA3 0.06 -0.05 0.44 -0.51 4.01 3.94 3iddA1 ASP 161 H 0.08 0.17 0.19 -0.55 8.40 8.30 3iddA1 ASP 161 HA 0.14 0.17 0.85 -0.75 4.63 5.03 3iddA1 ASP 161 HB2 0.16 0.12 0.13 -0.04 2.71 3.07 3iddA1 ASP 161 HB3 0.11 -0.03 0.26 -0.04 2.70 2.99 3iddA1 SER 162 H 0.04 0.33 0.23 -0.55 8.46 8.52 3iddA1 SER 162 HA 0.00 0.35 0.77 -0.75 4.49 4.86 3iddA1 SER 162 HB2 -0.04 0.14 0.14 -0.04 3.95 4.15 3iddA1 SER 162 HB3 -0.05 -0.04 0.20 -0.04 3.93 3.99 3iddA1 ASP 163 H -0.00 0.31 0.11 -0.55 8.40 8.27 3iddA1 ASP 163 HA -0.07 0.10 0.45 -0.75 4.63 4.36 3iddA1 ASP 163 HB2 -0.11 0.07 -0.16 -0.04 2.71 2.47 3iddA1 ASP 163 HB3 -0.31 -0.02 0.01 -0.04 2.70 2.34 3iddA1 PRO 164 HA 0.14 0.19 0.70 -0.51 4.44 4.96 3iddA1 PRO 164 HB2 0.04 -0.03 0.06 -0.04 2.28 2.31 3iddA1 PRO 164 HB3 0.04 0.13 0.07 -0.04 2.02 2.22 3iddA1 PRO 164 HG2 0.00 0.06 -0.04 -0.04 2.03 2.01 3iddA1 PRO 164 HG3 0.00 0.26 -0.11 -0.04 2.03 2.14 3iddA1 PRO 164 HD2 -0.05 -0.04 0.12 -0.04 3.68 3.66 3iddA1 PRO 164 HD3 -0.03 0.21 0.26 -0.04 3.65 4.05 3iddA1 HIS 165 H -0.11 0.07 -0.20 -0.55 8.41 7.63 3iddA1 HIS 165 HA 0.01 -0.03 0.22 -0.75 4.63 4.07 3iddA1 HIS 165 HB2 0.01 0.26 -0.16 -0.04 3.26 3.33 3iddA1 HIS 165 HB3 0.01 -0.04 0.07 -0.04 3.20 3.19 3iddA1 HIS 165 HD2 0.02 -0.02 -0.03 -0.04 6.97 6.89 3iddA1 HIS 165 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.72 3iddA1 ARG 166 H 0.05 0.30 -0.55 -0.55 8.46 7.71 3iddA1 ARG 166 HA 0.02 0.05 0.44 -0.75 4.34 4.09 3iddA1 ARG 166 HB2 0.02 0.06 0.08 -0.04 1.90 2.01 3iddA1 ARG 166 HB3 0.03 0.05 0.08 -0.04 1.80 1.92 3iddA1 ARG 166 HG2 0.03 -0.01 -0.07 -0.04 1.67 1.59 3iddA1 ARG 166 HG3 0.02 0.01 -0.07 -0.04 1.67 1.59 3iddA1 ARG 166 HD2 0.07 0.02 -0.20 -0.04 3.22 3.07 3iddA1 ARG 166 HD3 0.03 -0.00 -0.04 -0.04 3.22 3.17 3iddA1 GLU 167 H 0.00 0.00 0.09 -0.55 8.60 8.15 3iddA1 GLU 167 HA -0.01 0.14 0.47 -0.75 4.29 4.14 3iddA1 GLU 167 HB2 -0.00 0.04 -0.01 -0.04 2.09 2.08 3iddA1 GLU 167 HB3 -0.01 0.08 -0.07 -0.04 1.99 1.95 3iddA1 GLU 167 HG2 -0.01 0.00 0.14 -0.04 2.34 2.44 3iddA1 GLU 167 HG3 -0.00 0.04 0.08 -0.04 2.34 2.42 3iddA1 GLY 168 H -0.00 0.71 0.26 -0.55 8.43 8.85 3iddA1 GLY 168 HA2 0.00 -0.04 0.33 -0.51 4.01 3.79 3iddA1 GLY 168 HA3 0.00 0.13 0.74 -0.51 4.01 4.38 3iddA1 LEU 169 H 0.01 0.22 -0.26 -0.55 8.37 7.79 3iddA1 LEU 169 HA 0.00 0.19 0.92 -0.75 4.35 4.71 3iddA1 LEU 169 HB2 0.01 0.03 0.04 -0.04 1.64 1.68 3iddA1 LEU 169 HB3 0.01 0.13 0.07 -0.04 1.64 1.82 3iddA1 LEU 169 HG 0.01 -0.05 -0.20 -0.04 1.64 1.35 3iddA1 LEU 169 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 3iddA1 LEU 169 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 3iddA1 PRO 170 HA -0.01 0.05 0.73 -0.51 4.44 4.71 3iddA1 PRO 170 HB2 -0.00 0.16 0.03 -0.04 2.28 2.42 3iddA1 PRO 170 HB3 -0.00 0.11 0.20 -0.04 2.02 2.29 3iddA1 PRO 170 HG2 0.00 0.02 0.00 -0.04 2.03 2.01 3iddA1 PRO 170 HG3 0.00 -0.01 0.07 -0.04 2.03 2.05 3iddA1 PRO 170 HD2 0.01 0.05 0.25 -0.04 3.68 3.94 3iddA1 PRO 170 HD3 0.00 0.13 0.17 -0.04 3.65 3.91 3iddA1 PRO 171 HA -0.01 0.13 0.64 -0.51 4.44 4.69 3iddA1 PRO 171 HB2 -0.03 0.11 -0.06 -0.04 2.28 2.26 3iddA1 PRO 171 HB3 -0.03 -0.05 0.02 -0.04 2.02 1.92 3iddA1 PRO 171 HG2 -0.02 0.03 0.02 -0.04 2.03 2.01 3iddA1 PRO 171 HG3 -0.03 -0.02 -0.04 -0.04 2.03 1.90 3iddA1 PRO 171 HD2 -0.01 0.21 0.18 -0.04 3.68 4.01 3iddA1 PRO 171 HD3 -0.02 0.01 -0.03 -0.04 3.65 3.57 3iddA1 GLU 172 H 0.00 0.50 0.21 -0.55 8.60 8.76 3iddA1 GLU 172 HA 0.01 -0.02 0.51 -0.75 4.29 4.03 3iddA1 GLU 172 HB2 0.03 0.04 0.09 -0.04 2.09 2.21 3iddA1 GLU 172 HB3 0.03 0.15 0.01 -0.04 1.99 2.13 3iddA1 GLU 172 HG2 0.03 0.00 -0.08 -0.04 2.34 2.25 3iddA1 GLU 172 HG3 0.05 0.01 -0.19 -0.04 2.34 2.17 3iddA1 LYS 173 H 0.00 0.06 0.15 -0.55 8.42 8.08 3iddA1 LYS 173 HA -0.01 0.07 0.62 -0.75 4.32 4.25 3iddA1 LYS 173 HB2 -0.00 -0.01 0.12 -0.04 1.87 1.93 3iddA1 LYS 173 HB3 0.01 -0.03 -0.04 -0.04 1.79 1.68 3iddA1 LYS 173 HG2 0.00 0.04 0.07 -0.04 1.46 1.53 3iddA1 LYS 173 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 3iddA1 LYS 173 HD2 0.01 0.07 -0.11 -0.04 1.69 1.62 3iddA1 LYS 173 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.60 3iddA1 LYS 173 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.94 3iddA1 LYS 173 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 3iddA1 ILE 174 H 0.01 0.15 0.08 -0.55 8.25 7.94 3iddA1 ILE 174 HA 0.04 0.09 0.35 -0.75 4.18 3.91 3iddA1 ILE 174 HB 0.04 0.08 0.07 -0.04 1.89 2.04 3iddA1 ILE 174 HG12 0.01 -0.04 -0.03 -0.04 1.49 1.38 3iddA1 ILE 174 HG13 0.02 0.05 -0.04 -0.04 1.21 1.20 3iddA1 ILE 174 HG23 0.09 0.02 -0.24 -0.04 0.93 0.75 3iddA1 ILE 174 HD13 0.05 0.02 -0.35 -0.04 0.88 0.57 3iddA1 ARG 175 H 0.04 0.11 0.15 -0.55 8.46 8.20 3iddA1 ARG 175 HA 0.02 0.18 0.76 -0.75 4.34 4.56 3iddA1 ARG 175 HB2 0.02 -0.05 -0.07 -0.04 1.90 1.76 3iddA1 ARG 175 HB3 0.02 0.04 0.01 -0.04 1.80 1.83 3iddA1 ARG 175 HG2 0.02 0.11 -0.09 -0.04 1.67 1.67 3iddA1 ARG 175 HG3 0.02 -0.03 -0.03 -0.04 1.67 1.59 3iddA1 ARG 175 HD2 0.01 -0.05 -0.06 -0.04 3.22 3.09 3iddA1 ARG 175 HD3 0.02 0.04 -0.13 -0.04 3.22 3.10 3iddA1 PRO 176 HA 0.03 0.16 0.61 -0.51 4.44 4.73 3iddA1 PRO 176 HB2 0.02 -0.08 -0.24 -0.04 2.28 1.94 3iddA1 PRO 176 HB3 0.02 0.08 -0.47 -0.04 2.02 1.62 3iddA1 PRO 176 HG2 0.02 0.00 0.03 -0.04 2.03 2.05 3iddA1 PRO 176 HG3 0.02 0.03 -0.00 -0.04 2.03 2.03 3iddA1 PRO 176 HD2 0.02 0.09 0.21 -0.04 3.68 3.96 3iddA1 PRO 176 HD3 0.02 0.22 0.09 -0.04 3.65 3.94 3iddA1 THR 177 H 0.02 0.32 0.11 -0.55 8.28 8.18 3iddA1 THR 177 HA 0.01 0.16 0.65 -0.75 4.39 4.46 3iddA1 THR 177 HB 0.01 -0.04 0.14 -0.04 4.32 4.39 3iddA1 THR 177 HG23 0.02 0.01 -0.12 -0.04 1.22 1.08 3iddA1 ASP 178 H 0.01 0.09 -0.60 -0.55 8.40 7.35 3iddA1 ASP 178 HA 0.01 0.12 0.43 -0.75 4.63 4.43 3iddA1 ASP 178 HB2 0.01 0.09 0.17 -0.04 2.71 2.94 3iddA1 ASP 178 HB3 0.01 0.05 -0.64 -0.04 2.70 2.08 3iddA1 PRO 179 HA 0.01 0.05 0.39 -0.51 4.44 4.39 3iddA1 PRO 179 HB2 0.01 0.06 -0.04 -0.04 2.28 2.27 3iddA1 PRO 179 HB3 0.01 0.05 0.11 -0.04 2.02 2.14 3iddA1 PRO 179 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 3iddA1 PRO 179 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 3iddA1 PRO 179 HD2 0.01 0.16 0.23 -0.04 3.68 4.04 3iddA1 PRO 179 HD3 0.01 0.17 0.11 -0.04 3.65 3.90 3iddA1 SER 180 H 0.01 0.13 -0.52 -0.55 8.46 7.54 3iddA1 SER 180 HA 0.02 0.13 0.57 -0.75 4.49 4.46 3iddA1 SER 180 HB2 0.02 0.06 0.12 -0.04 3.95 4.11 3iddA1 SER 180 HB3 0.01 -0.03 0.03 -0.04 3.93 3.91 3iddA1 GLY 181 H 0.02 0.52 -0.11 -0.55 8.43 8.31 3iddA1 GLY 181 HA2 0.03 0.18 0.88 -0.51 4.01 4.58 3iddA1 GLY 181 HA3 0.02 0.08 0.34 -0.51 4.01 3.95 3iddA1 ASP 182 H 0.02 0.32 -0.16 -0.55 8.40 8.03 3iddA1 ASP 182 HA 0.02 0.10 0.45 -0.75 4.63 4.44 3iddA1 ASP 182 HB2 0.02 0.08 0.15 -0.04 2.71 2.92 3iddA1 ASP 182 HB3 0.02 0.01 0.05 -0.04 2.70 2.74 3iddA1 ARG 183 H 0.03 0.14 -0.15 -0.55 8.46 7.93 3iddA1 ARG 183 HA 0.03 0.07 0.48 -0.75 4.34 4.16 3iddA1 ARG 183 HB2 0.05 -0.03 0.08 -0.04 1.90 1.95 3iddA1 ARG 183 HB3 0.05 0.09 0.08 -0.04 1.80 1.98 3iddA1 ARG 183 HG2 0.11 0.07 -0.02 -0.04 1.67 1.80 3iddA1 ARG 183 HG3 0.09 0.05 -0.23 -0.04 1.67 1.55 3iddA1 ARG 183 HD2 0.06 -0.05 0.06 -0.04 3.22 3.25 3iddA1 ARG 183 HD3 0.07 -0.04 0.01 -0.04 3.22 3.22 3iddA1 THR 184 H 0.03 0.08 -0.23 -0.55 8.28 7.62 3iddA1 THR 184 HA -0.03 0.06 0.30 -0.75 4.39 3.96 3iddA1 THR 184 HB 0.04 0.06 0.11 -0.04 4.32 4.49 3iddA1 THR 184 HG23 0.07 0.08 -0.07 -0.04 1.22 1.26 3iddA1 ALA 185 H 0.03 0.44 -0.29 -0.55 8.40 8.02 3iddA1 ALA 185 HA 0.04 0.04 0.35 -0.75 4.34 4.02 3iddA1 ALA 185 HB3 0.03 0.04 -0.07 -0.04 1.41 1.36 3iddA1 GLU 186 H 0.01 0.40 -0.13 -0.55 8.60 8.34 3iddA1 GLU 186 HA 0.01 -0.02 0.39 -0.75 4.29 3.91 3iddA1 GLU 186 HB2 0.02 0.04 0.15 -0.04 2.09 2.25 3iddA1 GLU 186 HB3 0.01 0.07 0.10 -0.04 1.99 2.13 3iddA1 GLU 186 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.28 3iddA1 GLU 186 HG3 0.01 -0.05 0.03 -0.04 2.34 2.30 3iddA1 VAL 187 H -0.04 0.44 -0.31 -0.55 8.24 7.78 3iddA1 VAL 187 HA -0.04 -0.03 0.23 -0.75 4.13 3.54 3iddA1 VAL 187 HB -0.20 0.19 0.11 -0.04 2.12 2.19 3iddA1 VAL 187 HG13 -0.37 -0.03 0.03 -0.04 0.97 0.56 3iddA1 VAL 187 HG23 -0.38 0.05 -0.02 -0.04 0.95 0.56 3iddA1 ASN 189 HA -0.03 -0.10 0.35 -0.75 4.76 4.22 3iddA1 ASN 189 HB2 -0.00 0.16 0.08 -0.04 2.88 3.07 3iddA1 ASN 189 HB3 -0.01 -0.08 -0.01 -0.04 2.79 2.64 3iddA1 ASN 189 HD21 0.01 0.24 0.08 -0.04 7.03 7.32 3iddA1 ASN 189 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.66 3iddA1 ALA 190 H -0.00 0.52 -1.01 -0.55 8.40 7.36 3iddA1 ALA 190 HA -0.03 0.00 0.50 -0.75 4.34 4.05 3iddA1 ALA 190 HB3 0.00 0.04 0.11 -0.04 1.41 1.51 3iddA1 TYR 191 H 0.02 0.61 0.43 -0.55 8.29 8.80 3iddA1 TYR 191 HA -0.29 0.06 0.53 -0.75 4.56 4.10 3iddA1 TYR 191 HB2 -0.73 0.05 0.09 -0.04 3.06 2.43 3iddA1 TYR 191 HB3 -0.31 0.07 0.04 -0.04 2.98 2.74 3iddA1 TYR 191 HD2 -0.53 -0.01 -0.09 -0.04 7.15 6.48 3iddA1 TYR 191 HE2 -0.23 0.06 -0.07 -0.04 6.85 6.56 3iddA1 LEU 192 H -0.12 0.21 -0.26 -0.55 8.37 7.66 3iddA1 LEU 192 HA -0.52 0.03 0.35 -0.75 4.35 3.46 3iddA1 LEU 192 HB2 -0.11 0.11 0.04 -0.04 1.64 1.64 3iddA1 LEU 192 HB3 -0.15 -0.00 0.03 -0.04 1.64 1.47 3iddA1 LEU 192 HG -0.05 0.01 -0.04 -0.04 1.64 1.52 3iddA1 LEU 192 HD13 -0.09 0.01 0.02 -0.04 0.93 0.82 3iddA1 LEU 192 HD23 -0.19 0.02 -0.05 -0.04 0.89 0.62 3iddA1 GLU 193 H -0.14 0.37 -0.41 -0.55 8.60 7.88 3iddA1 GLU 193 HA -0.10 0.02 0.56 -0.75 4.29 4.01 3iddA1 GLU 193 HB2 -0.07 0.06 0.13 -0.04 2.09 2.18 3iddA1 GLU 193 HB3 -0.07 0.11 0.18 -0.04 1.99 2.17 3iddA1 GLU 193 HG2 -0.04 -0.03 -0.00 -0.04 2.34 2.22 3iddA1 GLU 193 HG3 -0.06 -0.01 -0.19 -0.04 2.34 2.05 3iddA1 GLU 194 H -0.17 0.68 -0.00 -0.55 8.60 8.56 3iddA1 GLU 194 HA -0.09 -0.03 0.52 -0.75 4.29 3.94 3iddA1 GLU 194 HB2 -0.09 0.07 0.19 -0.04 2.09 2.21 3iddA1 GLU 194 HB3 -0.21 0.12 0.21 -0.04 1.99 2.06 3iddA1 GLU 194 HG2 -0.07 -0.01 -0.08 -0.04 2.34 2.14 3iddA1 GLU 194 HG3 -0.05 -0.07 0.07 -0.04 2.34 2.25 3iddA1 ALA 195 H -0.46 0.80 -0.09 -0.55 8.40 8.11 3iddA1 ALA 195 HA -0.21 0.01 0.32 -0.75 4.34 3.71 3iddA1 ALA 195 HB3 -0.54 0.02 0.06 -0.04 1.41 0.91 3iddA1 ARG 196 H -0.17 0.53 -0.17 -0.55 8.46 8.09 3iddA1 ARG 196 HA -0.06 0.07 0.36 -0.75 4.34 3.95 3iddA1 ARG 196 HB2 -0.05 0.04 0.22 -0.04 1.90 2.06 3iddA1 ARG 196 HB3 -0.09 0.01 0.20 -0.04 1.80 1.88 3iddA1 ARG 196 HG2 -0.08 0.17 0.15 -0.04 1.67 1.86 3iddA1 ARG 196 HG3 -0.05 -0.07 -0.13 -0.04 1.67 1.38 3iddA1 ARG 196 HD2 -0.05 -0.07 -0.01 -0.04 3.22 3.06 3iddA1 ARG 196 HD3 -0.05 -0.06 -0.00 -0.04 3.22 3.06 3iddA1 ARG 197 H -0.08 0.42 -0.44 -0.55 8.46 7.81 3iddA1 ARG 197 HA -0.03 0.01 0.63 -0.75 4.34 4.20 3iddA1 ARG 197 HB2 -0.05 0.09 0.12 -0.04 1.90 2.03 3iddA1 ARG 197 HB3 -0.04 0.09 0.10 -0.04 1.80 1.91 3iddA1 ARG 197 HG2 -0.02 -0.04 0.05 -0.04 1.67 1.63 3iddA1 ARG 197 HG3 -0.02 -0.05 0.03 -0.04 1.67 1.58 3iddA1 ARG 197 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.08 3iddA1 ARG 197 HD3 -0.02 -0.07 -0.01 -0.04 3.22 3.08 3iddA1 ILE 198 H -0.05 0.49 0.00 -0.55 8.25 8.15 3iddA1 ILE 198 HA 0.01 -0.00 0.49 -0.75 4.18 3.92 3iddA1 ILE 198 HB -0.02 0.09 0.16 -0.04 1.89 2.07 3iddA1 ILE 198 HG12 0.02 -0.06 0.03 -0.04 1.49 1.44 3iddA1 ILE 198 HG13 -0.01 -0.06 0.03 -0.04 1.21 1.13 3iddA1 ILE 198 HG23 0.07 0.04 -0.18 -0.04 0.93 0.82 3iddA1 ILE 198 HD13 -0.01 0.05 -0.03 -0.04 0.88 0.85 3iddA1 LEU 199 H -0.00 0.54 0.02 -0.55 8.37 8.38 3iddA1 LEU 199 HA 0.03 -0.08 0.35 -0.75 4.35 3.89 3iddA1 LEU 199 HB2 -0.01 0.21 0.03 -0.04 1.64 1.83 3iddA1 LEU 199 HB3 0.02 -0.06 -0.03 -0.04 1.64 1.53 3iddA1 LEU 199 HG 0.09 0.30 0.04 -0.04 1.64 2.02 3iddA1 LEU 199 HD13 0.06 -0.04 -0.06 -0.04 0.93 0.86 3iddA1 LEU 199 HD23 0.04 -0.01 -0.45 -0.04 0.89 0.43 3iddA1 SER 200 H 0.00 0.49 -0.36 -0.55 8.46 8.05 3iddA1 SER 200 HA 0.01 -0.10 0.15 -0.75 4.49 3.80 3iddA1 SER 200 HB2 -0.01 0.14 0.19 -0.04 3.95 4.23 3iddA1 SER 200 HB3 -0.00 -0.12 0.11 -0.04 3.93 3.87 3iddA1 ASP 201 H 0.03 0.58 -0.48 -0.55 8.40 7.99 3iddA1 ASP 201 HA 0.01 0.07 0.79 -0.75 4.63 4.75 3iddA1 ASP 201 HB2 0.01 0.29 0.16 -0.04 2.71 3.13 3iddA1 ASP 201 HB3 -0.00 -0.11 0.04 -0.04 2.70 2.58 3iddA1 HIS 202 H 0.13 0.60 -0.03 -0.55 8.41 8.57 3iddA1 HIS 202 HA -0.01 0.06 0.44 -0.75 4.63 4.36 3iddA1 HIS 202 HB2 -0.01 0.22 0.12 -0.04 3.26 3.55 3iddA1 HIS 202 HB3 -0.02 -0.21 0.03 -0.04 3.20 2.95 3iddA1 HIS 202 HD2 -0.00 0.11 -0.01 -0.04 6.97 7.03 3iddA1 HIS 202 HE1 -0.02 0.00 -0.01 -0.04 7.75 7.68 3iddA1 ARG 203 H -0.62 0.17 0.19 -0.55 8.46 7.64 3iddA1 ARG 203 HA -0.04 0.14 0.48 -0.75 4.34 4.16 3iddA1 ARG 203 HB2 -0.04 -0.00 0.04 -0.04 1.90 1.86 3iddA1 ARG 203 HB3 -0.09 0.06 0.13 -0.04 1.80 1.86 3iddA1 ARG 203 HG2 -0.15 0.05 0.07 -0.04 1.67 1.59 3iddA1 ARG 203 HG3 -0.51 -0.01 0.18 -0.04 1.67 1.29 3iddA1 ARG 203 HD2 -0.01 0.04 0.03 -0.04 3.22 3.25 3iddA1 ARG 203 HD3 0.07 -0.05 -0.01 -0.04 3.22 3.18 3iddA1 VAL 204 H 0.59 0.12 -0.13 -0.55 8.24 8.27 3iddA1 VAL 204 HA 0.05 0.11 0.34 -0.75 4.13 3.87 3iddA1 VAL 204 HB 0.02 0.02 0.05 -0.04 2.12 2.17 3iddA1 VAL 204 HG13 0.13 0.00 0.05 -0.04 0.97 1.11 3iddA1 VAL 204 HG23 -0.08 0.02 -0.19 -0.04 0.95 0.66 3iddA1 ASN 205 H 0.10 0.15 -0.33 -0.55 8.53 7.90 3iddA1 ASN 205 HA 0.00 0.07 0.56 -0.75 4.76 4.64 3iddA1 ASN 205 HB2 0.04 0.24 -0.05 -0.04 2.88 3.07 3iddA1 ASN 205 HB3 0.01 0.00 -0.10 -0.04 2.79 2.66 3iddA1 ASN 205 HD21 -0.01 0.34 -0.41 -0.04 7.03 6.91 3iddA1 ASN 205 HD22 0.02 0.32 -0.30 -0.04 7.74 7.74 3iddA1 LYS 206 H 0.03 0.47 -0.20 -0.55 8.42 8.17 3iddA1 LYS 206 HA 0.01 0.07 0.63 -0.75 4.32 4.27 3iddA1 LYS 206 HB2 0.00 0.04 0.17 -0.04 1.87 2.04 3iddA1 LYS 206 HB3 -0.00 -0.07 0.03 -0.04 1.79 1.70 3iddA1 LYS 206 HG2 0.00 -0.04 0.04 -0.04 1.46 1.43 3iddA1 LYS 206 HG3 0.01 0.29 -0.09 -0.04 1.46 1.63 3iddA1 LYS 206 HD2 -0.01 -0.10 0.01 -0.04 1.69 1.55 3iddA1 LYS 206 HD3 -0.01 0.06 0.01 -0.04 1.68 1.70 3iddA1 LYS 206 HE2 -0.03 0.06 -0.22 -0.04 2.99 2.76 3iddA1 LYS 206 HE3 -0.02 -0.09 -0.01 -0.04 2.99 2.83 3iddA1 GLU 207 H 0.01 0.77 -0.02 -0.55 8.60 8.82 3iddA1 GLU 207 HA -0.00 0.00 0.46 -0.75 4.29 4.00 3iddA1 GLU 207 HB2 0.01 0.19 0.11 -0.04 2.09 2.35 3iddA1 GLU 207 HB3 0.00 -0.02 0.09 -0.04 1.99 2.02 3iddA1 GLU 207 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.28 3iddA1 GLU 207 HG3 -0.00 -0.02 0.01 -0.04 2.34 2.29 3iddA1 ARG 208 H 0.00 0.12 -1.19 -0.55 8.46 6.85 3iddA1 ARG 208 HA -0.00 0.14 0.82 -0.75 4.34 4.55 3iddA1 ARG 208 HB2 -0.00 0.06 0.05 -0.04 1.90 1.97 3iddA1 ARG 208 HB3 -0.01 -0.01 -0.45 -0.04 1.80 1.29 3iddA1 ARG 208 HG2 -0.01 -0.09 -0.09 -0.04 1.67 1.44 3iddA1 ARG 208 HG3 -0.01 0.26 -0.11 -0.04 1.67 1.77 3iddA1 ARG 208 HD2 -0.02 -0.15 -0.17 -0.04 3.22 2.83 3iddA1 ARG 208 HD3 -0.02 0.14 -0.33 -0.04 3.22 2.96 3iddA1 VAL 209 H 0.00 0.50 0.09 -0.55 8.24 8.28 3iddA1 VAL 209 HA -0.00 0.14 0.44 -0.75 4.13 3.95 3iddA1 VAL 209 HB -0.00 -0.05 0.10 -0.04 2.12 2.13 3iddA1 VAL 209 HG13 0.00 0.05 0.11 -0.04 0.97 1.09 3iddA1 VAL 209 HG23 0.00 0.02 0.07 -0.04 0.95 1.00 3iddA1 LYS 210 H -0.00 0.56 -0.14 -0.55 8.42 8.28 3iddA1 LYS 210 HA -0.00 0.01 0.37 -0.75 4.32 3.95 3iddA1 LYS 210 HB2 -0.00 0.21 0.10 -0.04 1.87 2.13 3iddA1 LYS 210 HB3 -0.00 -0.02 -0.02 -0.04 1.79 1.71 3iddA1 LYS 210 HG2 -0.00 -0.01 -0.09 -0.04 1.46 1.32 3iddA1 LYS 210 HG3 -0.00 -0.03 0.02 -0.04 1.46 1.41 3iddA1 LYS 210 HD2 -0.00 0.00 -0.04 -0.04 1.69 1.61 3iddA1 LYS 210 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.56 3iddA1 LYS 210 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 3iddA1 LYS 210 HE3 -0.00 0.07 -0.10 -0.04 2.99 2.92 3iddA1 ASN 211 H -0.00 0.15 -0.59 -0.55 8.53 7.54 3iddA1 ASN 211 HA -0.00 0.09 0.52 -0.75 4.76 4.62 3iddA1 ASN 211 HB2 -0.00 0.18 0.14 -0.04 2.88 3.16 3iddA1 ASN 211 HB3 -0.00 -0.07 0.18 -0.04 2.79 2.86 3iddA1 ASN 211 HD21 -0.00 -0.11 0.03 -0.04 7.03 6.91 3iddA1 ASN 211 HD22 -0.00 0.10 0.11 -0.04 7.74 7.91 3iddA1 GLY 212 H -0.00 0.39 -0.70 -0.55 8.43 7.57 3iddA1 GLY 212 HA2 -0.00 0.03 0.28 -0.51 4.01 3.81 3iddA1 GLY 212 HA3 -0.00 -0.06 0.40 -0.51 4.01 3.84 3iddA1 ARG 213 H -0.00 0.65 -0.32 -0.55 8.46 8.24 3iddA1 ARG 213 HA -0.00 0.14 0.80 -0.75 4.34 4.53 3iddA1 ARG 213 HB2 -0.01 -0.04 -0.05 -0.04 1.90 1.76 3iddA1 ARG 213 HB3 -0.00 -0.10 0.06 -0.04 1.80 1.71 3iddA1 ARG 213 HG2 -0.00 -0.01 -0.08 -0.04 1.67 1.54 3iddA1 ARG 213 HG3 -0.00 0.18 -0.13 -0.04 1.67 1.68 3iddA1 ARG 213 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 3iddA1 ARG 213 HD3 -0.01 -0.07 0.01 -0.04 3.22 3.11 3iddA1 LEU 214 H -0.00 0.11 0.02 -0.55 8.37 7.96 3iddA1 LEU 214 HA 0.00 0.17 0.58 -0.75 4.35 4.35 3iddA1 LEU 214 HB2 0.00 0.01 -0.03 -0.04 1.64 1.58 3iddA1 LEU 214 HB3 0.01 -0.04 -0.19 -0.04 1.64 1.38 3iddA1 LEU 214 HG 0.00 -0.12 -0.08 -0.04 1.64 1.40 3iddA1 LEU 214 HD13 0.00 0.03 -0.09 -0.04 0.93 0.83 3iddA1 LEU 214 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.74 3iddA1 PRO 215 HA -0.01 0.09 0.43 -0.51 4.44 4.44 3iddA1 PRO 215 HB2 0.01 0.03 -0.09 -0.04 2.28 2.19 3iddA1 PRO 215 HB3 0.00 0.13 0.08 -0.04 2.02 2.19 3iddA1 PRO 215 HG2 0.01 -0.11 0.09 -0.04 2.03 1.98 3iddA1 PRO 215 HG3 0.00 0.09 0.07 -0.04 2.03 2.15 3iddA1 PRO 215 HD2 0.00 -0.02 0.19 -0.04 3.68 3.81 3iddA1 PRO 215 HD3 0.00 0.35 0.18 -0.04 3.65 4.13 3iddA1 GLY 216 H -0.03 0.17 -0.03 -0.55 8.43 8.00 3iddA1 GLY 216 HA2 0.07 0.12 0.48 -0.51 4.01 4.17 3iddA1 GLY 216 HA3 0.03 0.04 0.23 -0.51 4.01 3.81 3iddA1 ASN 217 H 0.04 0.36 -0.09 -0.55 8.53 8.29 3iddA1 ASN 217 HA 0.03 0.10 0.37 -0.75 4.76 4.51 3iddA1 ASN 217 HB2 0.01 0.05 0.09 -0.04 2.88 2.99 3iddA1 ASN 217 HB3 0.01 -0.05 -0.12 -0.04 2.79 2.59 3iddA1 ASN 217 HD21 -0.00 0.35 0.15 -0.04 7.03 7.49 3iddA1 ASN 217 HD22 0.00 0.00 0.07 -0.04 7.74 7.77 3iddA1 GLU 218 H 0.07 0.26 -0.22 -0.55 8.60 8.16 3iddA1 GLU 218 HA -0.04 0.15 0.74 -0.75 4.29 4.39 3iddA1 GLU 218 HB2 -0.01 -0.00 -0.34 -0.04 2.09 1.70 3iddA1 GLU 218 HB3 -0.00 -0.03 -0.20 -0.04 1.99 1.71 3iddA1 GLU 218 HG2 -0.03 -0.06 -0.29 -0.04 2.34 1.93 3iddA1 GLU 218 HG3 -0.05 -0.01 -0.59 -0.04 2.34 1.65 3iddA1 LEU 219 H -0.10 0.20 0.01 -0.55 8.37 7.94 3iddA1 LEU 219 HA -0.20 0.27 0.95 -0.75 4.35 4.62 3iddA1 LEU 219 HB2 -0.16 0.01 -0.09 -0.04 1.64 1.36 3iddA1 LEU 219 HB3 -0.16 -0.02 0.02 -0.04 1.64 1.44 3iddA1 LEU 219 HG -0.21 0.00 -0.33 -0.04 1.64 1.06 3iddA1 LEU 219 HD13 -0.65 0.02 -0.29 -0.04 0.93 -0.02 3iddA1 LEU 219 HD23 -0.09 0.01 -0.21 -0.04 0.89 0.56 3iddA1 LEU 220 H -0.12 0.72 0.13 -0.55 8.37 8.56 3iddA1 LEU 220 HA -0.08 0.15 0.83 -0.75 4.35 4.49 3iddA1 LEU 220 HB2 -0.06 0.03 0.08 -0.04 1.64 1.65 3iddA1 LEU 220 HB3 -0.07 -0.04 -0.11 -0.04 1.64 1.38 3iddA1 LEU 220 HG -0.05 -0.00 -0.25 -0.04 1.64 1.30 3iddA1 LEU 220 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.72 3iddA1 LEU 220 HD23 -0.05 0.05 -0.21 -0.04 0.89 0.64 3iddA1 VAL 221 H -0.09 0.15 0.14 -0.55 8.24 7.88 3iddA1 VAL 221 HA -0.02 0.38 1.05 -0.75 4.13 4.78 3iddA1 VAL 221 HB -0.33 0.08 0.05 -0.04 2.12 1.89 3iddA1 VAL 221 HG13 -0.28 0.02 -0.23 -0.04 0.97 0.44 3iddA1 VAL 221 HG23 -0.26 -0.01 -0.05 -0.04 0.95 0.59 3iddA1 ARG 222 H 0.21 0.73 0.36 -0.55 8.46 9.21 3iddA1 ARG 222 HA 0.17 0.04 0.59 -0.75 4.34 4.38 3iddA1 ARG 222 HB2 0.12 -0.03 0.13 -0.04 1.90 2.08 3iddA1 ARG 222 HB3 0.01 0.01 -0.15 -0.04 1.80 1.63 3iddA1 ARG 222 HG2 0.06 0.08 -0.19 -0.04 1.67 1.58 3iddA1 ARG 222 HG3 0.08 0.01 -0.24 -0.04 1.67 1.48 3iddA1 ARG 222 HD2 -0.04 0.00 -0.10 -0.04 3.22 3.04 3iddA1 ARG 222 HD3 -0.07 -0.01 -0.21 -0.04 3.22 2.89 3iddA1 SER 223 H 0.11 0.15 0.14 -0.55 8.46 8.32 3iddA1 SER 223 HA 0.04 0.09 0.34 -0.75 4.49 4.20 3iddA1 SER 223 HB2 0.06 0.03 -0.12 -0.04 3.95 3.88 3iddA1 SER 223 HB3 0.03 -0.05 0.15 -0.04 3.93 4.02 3iddA1 ALA 224 H -0.02 0.05 -0.16 -0.55 8.40 7.72 3iddA1 ALA 224 HA -0.85 0.19 0.41 -0.75 4.34 3.34 3iddA1 ALA 224 HB3 -0.37 0.03 -0.02 -0.04 1.41 1.01 3iddA1 GLY 225 H -0.33 0.54 0.46 -0.55 8.43 8.56 3iddA1 GLY 225 HA2 -0.10 0.09 0.87 -0.51 4.01 4.37 3iddA1 GLY 225 HA3 -0.10 -0.05 0.40 -0.51 4.01 3.75 3iddA1 LYS 226 H -0.06 0.12 0.15 -0.55 8.42 8.07 3iddA1 LYS 226 HA -0.06 0.31 0.92 -0.75 4.32 4.74 3iddA1 LYS 226 HB2 -0.05 -0.11 -0.15 -0.04 1.87 1.53 3iddA1 LYS 226 HB3 -0.03 -0.09 0.09 -0.04 1.79 1.72 3iddA1 LYS 226 HG2 -0.01 0.08 -0.39 -0.04 1.46 1.09 3iddA1 LYS 226 HG3 -0.02 0.19 -0.24 -0.04 1.46 1.35 3iddA1 LYS 226 HD2 -0.01 0.03 -0.23 -0.04 1.69 1.45 3iddA1 LYS 226 HD3 -0.00 -0.12 -0.06 -0.04 1.68 1.45 3iddA1 LYS 226 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.89 3iddA1 LYS 226 HE3 -0.00 0.11 0.02 -0.04 2.99 3.07 3iddA1 VAL 227 H -0.03 0.42 0.23 -0.55 8.24 8.30 3iddA1 VAL 227 HA -0.03 0.16 0.41 -0.75 4.13 3.92 3iddA1 VAL 227 HB -0.03 -0.03 0.00 -0.04 2.12 2.03 3iddA1 VAL 227 HG13 -0.02 -0.03 0.07 -0.04 0.97 0.95 3iddA1 VAL 227 HG23 -0.01 -0.04 -0.25 -0.04 0.95 0.62 3iddA1 PRO 228 HA 0.02 0.06 0.30 -0.51 4.44 4.31 3iddA1 PRO 228 HB2 0.09 -0.19 0.18 -0.04 2.28 2.32 3iddA1 PRO 228 HB3 0.04 0.04 0.15 -0.04 2.02 2.22 3iddA1 PRO 228 HG2 0.12 -0.00 -0.06 -0.04 2.03 2.04 3iddA1 PRO 228 HG3 0.06 0.09 0.03 -0.04 2.03 2.17 3iddA1 PRO 228 HD2 0.02 0.11 0.00 -0.04 3.68 3.77 3iddA1 PRO 228 HD3 -0.01 0.25 0.24 -0.04 3.65 4.08 3iddA1 ALA 229 H 0.07 0.03 0.14 -0.55 8.40 8.10 3iddA1 ALA 229 HA 0.03 0.11 0.34 -0.75 4.34 4.06 3iddA1 ALA 229 HB3 0.06 -0.02 0.06 -0.04 1.41 1.47 3iddA1 ILE 230 H 0.15 -0.09 -0.11 -0.55 8.25 7.66 3iddA1 ILE 230 HA 0.01 -0.02 0.34 -0.75 4.18 3.76 3iddA1 ILE 230 HB 0.04 -0.11 -0.18 -0.04 1.89 1.59 3iddA1 ILE 230 HG12 -0.26 0.17 -0.17 -0.04 1.49 1.19 3iddA1 ILE 230 HG13 -0.35 -0.08 -0.04 -0.04 1.21 0.71 3iddA1 ILE 230 HG23 -0.03 0.04 -0.20 -0.04 0.93 0.70 3iddA1 ILE 230 HD13 -0.19 -0.01 -0.10 -0.04 0.88 0.55 3iddA1 PRO 231 HA 0.03 -0.04 0.42 -0.51 4.44 4.33 3iddA1 PRO 231 HB2 -0.02 0.16 -0.09 -0.04 2.28 2.28 3iddA1 PRO 231 HB3 -0.02 -0.04 -0.04 -0.04 2.02 1.88 3iddA1 PRO 231 HG2 -0.03 0.06 -0.01 -0.04 2.03 2.02 3iddA1 PRO 231 HG3 0.03 -0.02 -0.00 -0.04 2.03 2.00 3iddA1 PRO 231 HD2 -0.10 0.10 0.12 -0.04 3.68 3.76 3iddA1 PRO 231 HD3 0.09 -0.02 -0.00 -0.04 3.65 3.67 3iddA1 SER 232 H 0.03 -0.01 0.19 -0.55 8.46 8.13 3iddA1 SER 232 HA 0.08 0.32 0.55 -0.75 4.49 4.69 3iddA1 SER 232 HB2 0.02 -0.72 0.11 -0.04 3.95 3.32 3iddA1 SER 232 HB3 0.07 -0.03 0.23 -0.04 3.93 4.16 3iddA1 PHE 233 H 0.24 0.75 0.36 -0.55 8.34 9.13 3iddA1 PHE 233 HA 0.09 0.17 0.63 -0.75 4.62 4.76 3iddA1 PHE 233 HB2 0.06 0.06 0.10 -0.04 3.15 3.33 3iddA1 PHE 233 HB3 0.03 -0.03 0.11 -0.04 3.06 3.14 3iddA1 PHE 233 HD2 0.03 -0.03 -0.14 -0.04 7.28 7.11 3iddA1 PHE 233 HE2 -0.25 0.05 -0.18 -0.04 7.38 6.96 3iddA1 PHE 233 HZ -1.27 0.03 -0.16 -0.04 7.32 5.88 3iddA1 THR 234 H 0.15 0.18 0.03 -0.55 8.28 8.08 3iddA1 THR 234 HA -0.01 0.12 0.41 -0.75 4.39 4.16 3iddA1 THR 234 HB 0.04 -0.05 0.09 -0.04 4.32 4.36 3iddA1 THR 234 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 3iddA1 GLU 235 H -0.00 -0.02 -0.30 -0.55 8.60 7.73 3iddA1 GLU 235 HA -0.05 0.06 0.42 -0.75 4.29 3.97 3iddA1 GLU 235 HB2 -0.00 -0.08 0.15 -0.04 2.09 2.12 3iddA1 GLU 235 HB3 -0.03 0.05 -0.04 -0.04 1.99 1.93 3iddA1 GLU 235 HG2 -0.01 0.01 0.06 -0.04 2.34 2.36 3iddA1 GLU 235 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 3iddA1 LYS 236 H -0.19 0.35 -0.49 -0.55 8.42 7.54 3iddA1 LYS 236 HA -0.21 0.01 0.49 -0.75 4.32 3.86 3iddA1 LYS 236 HB2 -0.41 0.03 -0.01 -0.04 1.87 1.44 3iddA1 LYS 236 HB3 -0.58 0.10 0.05 -0.04 1.79 1.32 3iddA1 LYS 236 HG2 -0.91 0.12 -0.14 -0.04 1.46 0.49 3iddA1 LYS 236 HG3 -0.41 -0.04 0.02 -0.04 1.46 1.00 3iddA1 LYS 236 HD2 -0.48 -0.04 -0.05 -0.04 1.69 1.08 3iddA1 LYS 236 HD3 -0.97 -0.03 -0.06 -0.04 1.68 0.59 3iddA1 LYS 236 HE2 -0.15 0.00 0.05 -0.04 2.99 2.85 3iddA1 LYS 236 HE3 -0.02 -0.13 0.01 -0.04 2.99 2.81 3iddA1 ASN 237 H -0.39 0.35 -0.07 -0.55 8.53 7.87 3iddA1 ASN 237 HA -0.30 0.21 0.77 -0.75 4.76 4.69 3iddA1 ASN 237 HB2 -1.00 0.06 -0.05 -0.04 2.88 1.84 3iddA1 ASN 237 HB3 -0.47 -0.01 -0.05 -0.04 2.79 2.22 3iddA1 ASN 237 HD21 -0.68 0.42 0.01 -0.04 7.03 6.74 3iddA1 ASN 237 HD22 -2.01 -0.07 0.00 -0.04 7.74 5.63 3iddA1 ARG 238 H -0.19 0.29 -0.04 -0.55 8.46 7.96 3iddA1 ARG 238 HA -0.06 0.09 0.25 -0.75 4.34 3.86 3iddA1 ARG 238 HB2 -0.07 0.22 -0.04 -0.04 1.90 1.97 3iddA1 ARG 238 HB3 -0.05 -0.10 0.03 -0.04 1.80 1.64 3iddA1 ARG 238 HG2 -0.08 0.10 -0.22 -0.04 1.67 1.43 3iddA1 ARG 238 HG3 -0.10 0.08 -0.44 -0.04 1.67 1.17 3iddA1 ARG 238 HD2 -0.04 -0.06 -0.05 -0.04 3.22 3.03 3iddA1 ARG 238 HD3 -0.05 -0.04 -0.07 -0.04 3.22 3.02 3iddA1 LYS 240 HA 0.15 -0.11 0.28 -0.75 4.32 3.89 3iddA1 LYS 240 HB2 0.01 -0.03 0.11 -0.04 1.87 1.92 3iddA1 LYS 240 HB3 -0.02 -0.11 0.18 -0.04 1.79 1.79 3iddA1 LYS 240 HG2 -0.11 0.12 -0.03 -0.04 1.46 1.39 3iddA1 LYS 240 HG3 -0.01 -0.05 0.08 -0.04 1.46 1.44 3iddA1 LYS 240 HD2 -0.08 -0.09 0.05 -0.04 1.69 1.53 3iddA1 LYS 240 HD3 -0.19 0.07 0.09 -0.04 1.68 1.60 3iddA1 LYS 240 HE2 -0.50 0.05 0.02 -0.04 2.99 2.52 3iddA1 LYS 240 HE3 -0.12 -0.08 0.05 -0.04 2.99 2.79 3iddA1 GLY 241 H 0.14 0.08 0.10 -0.55 8.43 8.20 3iddA1 GLY 241 HA2 0.17 0.38 1.06 -0.51 4.01 5.10 3iddA1 GLY 241 HA3 -0.45 -0.06 0.24 -0.51 4.01 3.23 3iddA1 ALA 242 H 0.05 0.56 0.42 -0.55 8.40 8.89 3iddA1 ALA 242 HA 0.06 0.40 0.57 -0.75 4.34 4.62 3iddA1 ALA 242 HB3 -0.14 -0.02 0.07 -0.04 1.41 1.28 3iddA1 CYS 243 H 0.05 0.58 0.35 -0.55 8.50 8.93 3iddA1 CYS 243 HA -0.03 0.22 1.01 -0.75 4.58 5.03 3iddA1 CYS 243 HB2 -0.03 -0.10 0.13 -0.04 2.97 2.94 3iddA1 CYS 243 HB3 -0.04 -0.04 -0.04 -0.04 2.97 2.81 3iddA1 VAL 244 H -0.05 0.77 0.30 -0.55 8.24 8.71 3iddA1 VAL 244 HA 0.03 0.41 1.02 -0.75 4.13 4.85 3iddA1 VAL 244 HB -0.05 -0.02 0.29 -0.04 2.12 2.29 3iddA1 VAL 244 HG13 -0.01 -0.03 0.02 -0.04 0.97 0.92 3iddA1 VAL 244 HG23 -0.11 -0.00 -0.06 -0.04 0.95 0.74 3iddA1 VAL 245 H -0.01 0.49 0.08 -0.55 8.24 8.25 3iddA1 VAL 245 HA -0.03 0.13 0.87 -0.75 4.13 4.35 3iddA1 VAL 245 HB -0.12 0.09 0.11 -0.04 2.12 2.16 3iddA1 VAL 245 HG13 -0.07 -0.03 -0.29 -0.04 0.97 0.54 3iddA1 VAL 245 HG23 -0.13 -0.02 -0.28 -0.04 0.95 0.48 3iddA1 GLY 246 H -0.02 0.15 0.20 -0.55 8.43 8.22 3iddA1 GLY 246 HA2 -0.03 0.17 0.58 -0.51 4.01 4.22 3iddA1 GLY 246 HA3 -0.01 0.01 0.35 -0.51 4.01 3.85 3iddA1 SER 247 H -0.02 0.12 0.02 -0.55 8.46 8.04 3iddA1 SER 247 HA 0.02 0.06 0.41 -0.75 4.49 4.23 3iddA1 SER 247 HB2 0.05 -0.02 0.06 -0.04 3.95 4.00 3iddA1 SER 247 HB3 -0.05 0.75 0.64 -0.04 3.93 5.22 3iddA1 PRO 248 HA -0.03 0.07 0.24 -0.51 4.44 4.21 3iddA1 PRO 248 HB2 0.01 0.14 -0.07 -0.04 2.28 2.32 3iddA1 PRO 248 HB3 -0.00 0.05 0.00 -0.04 2.02 2.03 3iddA1 PRO 248 HG2 0.07 -0.05 0.16 -0.04 2.03 2.17 3iddA1 PRO 248 HG3 0.02 0.12 0.11 -0.04 2.03 2.24 3iddA1 PRO 248 HD2 0.05 0.07 0.22 -0.04 3.68 3.99 3iddA1 PRO 248 HD3 0.01 0.12 0.19 -0.04 3.65 3.93 3iddA1 TRP 249 H 0.19 0.08 -0.10 -0.55 7.97 7.59 3iddA1 TRP 249 HA -0.18 0.24 0.03 -0.75 4.62 3.96 3iddA1 TRP 249 HB2 -0.45 0.05 -0.06 -0.04 3.23 2.73 3iddA1 TRP 249 HB3 -0.15 -0.05 0.07 -0.04 3.23 3.06 3iddA1 TRP 249 HD1 -0.08 0.01 -0.13 -0.04 7.22 6.97 3iddA1 TRP 249 HE1 0.31 0.03 -0.15 -0.04 10.20 10.34 3iddA1 TRP 249 HE3 -0.01 -0.05 -0.02 -0.04 7.59 7.46 3iddA1 TRP 249 HZ2 0.10 -0.06 -0.08 -0.04 7.44 7.36 3iddA1 TRP 249 HZ3 -0.05 -0.01 -0.01 -0.04 7.13 7.01 3iddA1 TRP 249 HH2 -0.16 -0.03 0.03 -0.04 7.19 6.99 3iddA1 LEU 250 H -0.52 0.11 -0.26 -0.55 8.37 7.15 3iddA1 LEU 250 HA -1.28 0.05 0.29 -0.75 4.35 2.65 3iddA1 LEU 250 HB2 -1.28 -0.07 0.05 -0.04 1.64 0.31 3iddA1 LEU 250 HB3 -0.50 0.14 0.00 -0.04 1.64 1.25 3iddA1 LEU 250 HG -0.40 0.03 -0.13 -0.04 1.64 1.10 3iddA1 LEU 250 HD13 -0.90 -0.01 -0.02 -0.04 0.93 -0.04 3iddA1 LEU 250 HD23 -0.48 0.00 -0.03 -0.04 0.89 0.34 3iddA1 LYS 251 H -0.23 0.48 -0.20 -0.55 8.42 7.92 3iddA1 LYS 251 HA -0.14 0.02 0.39 -0.75 4.32 3.84 3iddA1 LYS 251 HB2 -0.09 0.08 -0.04 -0.04 1.87 1.77 3iddA1 LYS 251 HB3 -0.08 -0.01 -0.14 -0.04 1.79 1.52 3iddA1 LYS 251 HG2 -0.08 0.01 -0.14 -0.04 1.46 1.22 3iddA1 LYS 251 HG3 -0.11 0.02 -0.31 -0.04 1.46 1.02 3iddA1 LYS 251 HD2 -0.05 -0.15 -0.27 -0.04 1.69 1.18 3iddA1 LYS 251 HD3 -0.06 -0.03 -0.30 -0.04 1.68 1.25 3iddA1 LYS 251 HE2 -0.06 0.04 -0.12 -0.04 2.99 2.81 3iddA1 LYS 251 HE3 -0.05 0.02 -0.11 -0.04 2.99 2.81 3iddA1 GLY 252 H -0.12 0.61 -0.21 -0.55 8.43 8.16 3iddA1 GLY 252 HA2 -0.06 0.02 0.35 -0.51 4.01 3.81 3iddA1 GLY 252 HA3 -0.05 0.12 0.30 -0.51 4.01 3.87 3iddA1 LEU 253 H -0.15 0.56 -0.09 -0.55 8.37 8.14 3iddA1 LEU 253 HA -0.01 0.04 0.48 -0.75 4.35 4.11 3iddA1 LEU 253 HB2 0.08 -0.05 0.04 -0.04 1.64 1.68 3iddA1 LEU 253 HB3 -0.24 0.11 0.13 -0.04 1.64 1.60 3iddA1 LEU 253 HG -0.05 0.03 -0.36 -0.04 1.64 1.22 3iddA1 LEU 253 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 3iddA1 LEU 253 HD23 0.10 -0.02 -0.10 -0.04 0.89 0.82 3iddA1 CYS 254 H -0.14 0.48 -0.24 -0.55 8.50 8.05 3iddA1 CYS 254 HA -0.05 0.03 0.38 -0.75 4.58 4.19 3iddA1 CYS 254 HB2 -0.10 0.09 0.16 -0.04 2.97 3.08 3iddA1 CYS 254 HB3 -0.05 0.02 -0.08 -0.04 2.97 2.81 3iddA1 ARG 255 H -0.06 0.49 -0.17 -0.55 8.46 8.17 3iddA1 ARG 255 HA -0.03 0.01 0.55 -0.75 4.34 4.12 3iddA1 ARG 255 HB2 -0.04 0.12 0.11 -0.04 1.90 2.05 3iddA1 ARG 255 HB3 -0.03 -0.03 0.01 -0.04 1.80 1.71 3iddA1 ARG 255 HG2 -0.05 -0.06 -0.00 -0.04 1.67 1.51 3iddA1 ARG 255 HG3 -0.06 0.13 -0.01 -0.04 1.67 1.69 3iddA1 ARG 255 HD2 -0.05 0.03 -0.04 -0.04 3.22 3.12 3iddA1 ARG 255 HD3 -0.05 -0.02 -0.00 -0.04 3.22 3.11 3iddA1 LEU 256 H -0.04 0.36 -0.30 -0.55 8.37 7.85 3iddA1 LEU 256 HA -0.02 0.10 0.52 -0.75 4.35 4.19 3iddA1 LEU 256 HB2 -0.03 0.02 0.25 -0.04 1.64 1.85 3iddA1 LEU 256 HB3 -0.05 0.07 0.07 -0.04 1.64 1.69 3iddA1 LEU 256 HG -0.01 -0.08 -0.06 -0.04 1.64 1.44 3iddA1 LEU 256 HD13 -0.04 -0.03 -0.12 -0.04 0.93 0.70 3iddA1 LEU 256 HD23 -0.02 0.03 -0.07 -0.04 0.89 0.79 3iddA1 LEU 257 H -0.03 0.51 -0.13 -0.55 8.37 8.17 3iddA1 LEU 257 HA 0.01 0.17 0.34 -0.75 4.35 4.11 3iddA1 LEU 257 HB2 0.01 0.11 0.09 -0.04 1.64 1.82 3iddA1 LEU 257 HB3 0.17 -0.17 0.06 -0.04 1.64 1.65 3iddA1 LEU 257 HG 0.04 0.01 -0.09 -0.04 1.64 1.55 3iddA1 LEU 257 HD13 -0.48 0.03 -0.14 -0.04 0.93 0.30 3iddA1 LEU 257 HD23 -0.04 -0.01 -0.14 -0.04 0.89 0.66 3iddA1 ARG 258 H 0.01 0.16 -1.03 -0.55 8.46 7.05 3iddA1 ARG 258 HA 0.01 0.13 0.20 -0.75 4.34 3.93 3iddA1 ARG 258 HB2 0.05 -0.00 0.08 -0.04 1.90 1.99 3iddA1 ARG 258 HB3 0.03 -0.09 0.15 -0.04 1.80 1.85 3iddA1 ARG 258 HG2 0.01 0.22 -0.01 -0.04 1.67 1.84 3iddA1 ARG 258 HG3 0.02 0.12 -0.17 -0.04 1.67 1.59 3iddA1 ARG 258 HD2 0.02 -0.07 0.05 -0.04 3.22 3.17 3iddA1 ARG 258 HD3 0.01 -0.01 0.04 -0.04 3.22 3.21 3iddA1 ASP 260 HA -0.00 -0.11 0.20 -0.75 4.63 3.96 3iddA1 ASP 260 HB2 0.38 -0.00 0.15 -0.04 2.71 3.20 3iddA1 ASP 260 HB3 0.12 -0.04 -0.03 -0.04 2.70 2.71 3iddA1 VAL 261 H -0.15 0.10 0.12 -0.55 8.24 7.76 3iddA1 VAL 261 HA 0.01 0.18 1.05 -0.75 4.13 4.62 3iddA1 VAL 261 HB -0.12 -0.04 0.10 -0.04 2.12 2.02 3iddA1 VAL 261 HG13 -0.07 -0.03 -0.14 -0.04 0.97 0.69 3iddA1 VAL 261 HG23 -0.06 0.05 -0.08 -0.04 0.95 0.82 3iddA1 PHE 262 H 0.12 0.67 0.38 -0.55 8.34 8.96 3iddA1 PHE 262 HA -0.05 0.07 0.86 -0.75 4.62 4.75 3iddA1 PHE 262 HB2 -0.08 0.13 0.13 -0.04 3.15 3.29 3iddA1 PHE 262 HB3 -0.06 -0.10 -0.04 -0.04 3.06 2.81 3iddA1 PHE 262 HD2 -0.08 0.01 -0.20 -0.04 7.28 6.97 3iddA1 PHE 262 HE2 -0.06 0.02 -0.10 -0.04 7.38 7.19 3iddA1 PHE 262 HZ -0.01 -0.01 -0.08 -0.04 7.32 7.19 3iddA1 ASP 263 H 0.02 0.16 0.06 -0.55 8.40 8.09 3iddA1 ASP 263 HA 0.03 0.25 1.11 -0.75 4.63 5.26 3iddA1 ASP 263 HB2 -0.02 0.10 -0.03 -0.04 2.71 2.71 3iddA1 ASP 263 HB3 -0.02 -0.07 0.12 -0.04 2.70 2.69 3iddA1 VAL 264 H 0.02 0.18 -0.03 -0.55 8.24 7.86 3iddA1 VAL 264 HA 0.01 0.11 0.52 -0.75 4.13 4.02 3iddA1 VAL 264 HB -0.00 -0.03 -0.03 -0.04 2.12 2.02 3iddA1 VAL 264 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.79 3iddA1 VAL 264 HG23 0.01 0.05 -0.09 -0.04 0.95 0.87 3iddA1 PRO 265 HA -0.02 0.18 0.51 -0.51 4.44 4.61 3iddA1 PRO 265 HB2 -0.02 -0.01 0.08 -0.04 2.28 2.29 3iddA1 PRO 265 HB3 -0.01 0.06 -0.03 -0.04 2.02 1.99 3iddA1 PRO 265 HG2 -0.01 -0.02 0.05 -0.04 2.03 2.02 3iddA1 PRO 265 HG3 -0.01 0.16 -0.07 -0.04 2.03 2.08 3iddA1 PRO 265 HD2 -0.01 0.03 0.18 -0.04 3.68 3.84 3iddA1 PRO 265 HD3 0.00 0.31 0.34 -0.04 3.65 4.25 3iddA1 SER 273 HA -0.80 -0.05 0.19 -0.75 4.49 3.08 3iddA1 SER 273 HB2 -0.25 0.02 0.12 -0.04 3.95 3.80 3iddA1 SER 273 HB3 -0.17 0.02 0.11 -0.04 3.93 3.85 3iddA1 ASN 274 H -0.16 0.28 -1.17 -0.55 8.53 6.93 3iddA1 ASN 274 HA -0.11 0.17 0.84 -0.75 4.76 4.90 3iddA1 ASN 274 HB2 -0.06 0.26 0.02 -0.04 2.88 3.05 3iddA1 ASN 274 HB3 -0.04 -0.00 -0.05 -0.04 2.79 2.65 3iddA1 ASN 274 HD21 -0.02 -0.03 0.00 -0.04 7.03 6.94 3iddA1 ASN 274 HD22 -0.03 0.14 -0.02 -0.04 7.74 7.79 3iddA1 TYR 275 H -0.39 0.32 -0.64 -0.55 8.29 7.04 3iddA1 TYR 275 HA -0.02 0.06 0.29 -0.75 4.56 4.13 3iddA1 TYR 275 HB2 -0.02 0.01 0.06 -0.04 3.06 3.08 3iddA1 TYR 275 HB3 -0.02 0.07 0.01 -0.04 2.98 3.00 3iddA1 TYR 275 HD2 -0.01 0.04 -0.13 -0.04 7.15 7.02 3iddA1 TYR 275 HE2 0.00 -0.05 -0.01 -0.04 6.85 6.75 3iddA1 ARG 276 H 0.08 0.15 -0.12 -0.55 8.46 8.03 3iddA1 ARG 276 HA 0.03 0.15 0.40 -0.75 4.34 4.17 3iddA1 ARG 276 HB2 0.02 -0.01 0.09 -0.04 1.90 1.96 3iddA1 ARG 276 HB3 -0.00 0.01 -0.06 -0.04 1.80 1.70 3iddA1 ARG 276 HG2 -0.00 0.11 0.05 -0.04 1.67 1.78 3iddA1 ARG 276 HG3 0.01 0.01 -0.04 -0.04 1.67 1.61 3iddA1 ARG 276 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.10 3iddA1 ARG 276 HD3 -0.01 -0.04 -0.09 -0.04 3.22 3.05 3iddA1 GLY 277 H -0.00 0.09 -0.35 -0.55 8.43 7.63 3iddA1 GLY 277 HA2 -0.02 0.04 0.32 -0.51 4.01 3.84 3iddA1 GLY 277 HA3 -0.01 0.03 0.24 -0.51 4.01 3.76 3iddA1 LYS 278 H 0.01 0.62 -0.03 -0.55 8.42 8.46 3iddA1 LYS 278 HA -0.02 -0.02 0.51 -0.75 4.32 4.04 3iddA1 LYS 278 HB2 0.04 0.05 0.08 -0.04 1.87 2.01 3iddA1 LYS 278 HB3 0.01 0.03 0.01 -0.04 1.79 1.79 3iddA1 LYS 278 HG2 0.01 -0.06 -0.00 -0.04 1.46 1.37 3iddA1 LYS 278 HG3 0.01 0.16 -0.03 -0.04 1.46 1.56 3iddA1 LYS 278 HD2 0.03 -0.06 -0.12 -0.04 1.69 1.49 3iddA1 LYS 278 HD3 0.10 -0.04 -0.10 -0.04 1.68 1.60 3iddA1 LYS 278 HE2 0.02 0.13 -0.06 -0.04 2.99 3.04 3iddA1 LYS 278 HE3 0.01 -0.03 -0.13 -0.04 2.99 2.80 3iddA1 ILE 279 H 0.01 0.75 -0.05 -0.55 8.25 8.41 3iddA1 ILE 279 HA -0.04 0.01 0.38 -0.75 4.18 3.77 3iddA1 ILE 279 HB -0.01 0.10 0.20 -0.04 1.89 2.14 3iddA1 ILE 279 HG12 0.00 0.01 0.03 -0.04 1.49 1.49 3iddA1 ILE 279 HG13 -0.04 -0.03 -0.03 -0.04 1.21 1.07 3iddA1 ILE 279 HG23 -0.05 0.03 -0.09 -0.04 0.93 0.77 3iddA1 ILE 279 HD13 -0.06 -0.02 -0.08 -0.04 0.88 0.68 3iddA1 GLU 280 H -0.03 0.67 0.01 -0.55 8.60 8.71 3iddA1 GLU 280 HA -0.05 0.07 0.46 -0.75 4.29 4.01 3iddA1 GLU 280 HB2 -0.04 -0.06 0.11 -0.04 2.09 2.06 3iddA1 GLU 280 HB3 -0.04 0.03 0.09 -0.04 1.99 2.03 3iddA1 GLU 280 HG2 -0.02 0.21 0.10 -0.04 2.34 2.58 3iddA1 GLU 280 HG3 -0.03 -0.04 -0.06 -0.04 2.34 2.17 3iddA1 LYS 281 H -0.05 0.58 -0.22 -0.55 8.42 8.18 3iddA1 LYS 281 HA -0.10 0.00 0.65 -0.75 4.32 4.12 3iddA1 LYS 281 HB2 -0.05 0.01 0.11 -0.04 1.87 1.90 3iddA1 LYS 281 HB3 -0.08 0.08 0.15 -0.04 1.79 1.89 3iddA1 LYS 281 HG2 -0.08 -0.06 -0.08 -0.04 1.46 1.20 3iddA1 LYS 281 HG3 -0.28 0.04 -0.25 -0.04 1.46 0.93 3iddA1 LYS 281 HD2 -0.13 -0.01 0.07 -0.04 1.69 1.57 3iddA1 LYS 281 HD3 -0.05 -0.05 -0.02 -0.04 1.68 1.52 3iddA1 LYS 281 HE2 -0.16 -0.01 -0.07 -0.04 2.99 2.71 3iddA1 LYS 281 HE3 -0.51 0.03 -0.09 -0.04 2.99 2.39 3iddA1 ALA 282 H -0.10 0.62 -0.00 -0.55 8.40 8.38 3iddA1 ALA 282 HA -0.18 0.01 0.42 -0.75 4.34 3.84 3iddA1 ALA 282 HB3 -0.10 0.06 0.06 -0.04 1.41 1.39 3iddA1 VAL 283 H -0.08 0.29 -0.41 -0.55 8.24 7.50 3iddA1 VAL 283 HA -0.04 0.08 0.30 -0.75 4.13 3.71 3iddA1 VAL 283 HB -0.05 0.07 0.10 -0.04 2.12 2.20 3iddA1 VAL 283 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 3iddA1 VAL 283 HG23 -0.05 0.03 -0.10 -0.04 0.95 0.79 3iddA1 ASP 284 H -0.08 0.39 -0.18 -0.55 8.40 7.98 3iddA1 ASP 284 HA -0.04 0.03 0.49 -0.75 4.63 4.35 3iddA1 ASP 284 HB2 -0.10 0.09 0.16 -0.04 2.71 2.81 3iddA1 ASP 284 HB3 -0.06 -0.09 0.08 -0.04 2.70 2.59 3iddA1 LEU 285 H -0.17 0.46 -0.36 -0.55 8.37 7.75 3iddA1 LEU 285 HA -0.18 0.01 0.45 -0.75 4.35 3.88 3iddA1 LEU 285 HB2 -0.27 0.20 0.06 -0.04 1.64 1.59 3iddA1 LEU 285 HB3 -0.43 -0.01 -0.00 -0.04 1.64 1.15 3iddA1 LEU 285 HG -0.49 0.10 -0.08 -0.04 1.64 1.13 3iddA1 LEU 285 HD13 -0.65 -0.03 -0.17 -0.04 0.93 0.04 3iddA1 LEU 285 HD23 -1.06 -0.02 -0.08 -0.04 0.89 -0.31 3iddA1 THR 286 H -0.05 0.36 -0.56 -0.55 8.28 7.48 3iddA1 THR 286 HA 0.02 0.24 0.43 -0.75 4.39 4.33 3iddA1 THR 286 HB 0.06 -0.00 0.10 -0.04 4.32 4.43 3iddA1 THR 286 HG23 -0.03 0.00 -0.02 -0.04 1.22 1.14 3iddA1 SER 287 H -0.01 0.23 -0.62 -0.55 8.46 7.51 3iddA1 SER 287 HA -0.06 0.10 0.49 -0.75 4.49 4.27 3iddA1 SER 287 HB2 -0.02 0.09 0.02 -0.04 3.95 4.00 3iddA1 SER 287 HB3 -0.04 -0.09 0.07 -0.04 3.93 3.83 3iddA1 SER 288 H 0.08 0.27 -0.30 -0.55 8.46 7.96 3iddA1 SER 288 HA 0.01 0.13 0.76 -0.75 4.49 4.64 3iddA1 SER 288 HB2 0.04 -0.05 0.09 -0.04 3.95 4.00 3iddA1 SER 288 HB3 0.05 -0.05 -0.18 -0.04 3.93 3.71 3iddA1 HIS 289 H 0.16 0.26 0.08 -0.55 8.41 8.37 3iddA1 HIS 289 HA 0.04 0.11 0.75 -0.75 4.63 4.78 3iddA1 HIS 289 HB2 -0.03 0.07 -0.01 -0.04 3.26 3.26 3iddA1 HIS 289 HB3 0.03 0.12 -0.03 -0.04 3.20 3.27 3iddA1 HIS 289 HD2 0.05 0.09 -0.63 -0.04 6.97 6.44 3iddA1 HIS 289 HE1 0.07 -0.11 -0.10 -0.04 7.75 7.57 3iddA1 ASP 290 H 0.13 0.35 0.24 -0.55 8.40 8.57 3iddA1 ASP 290 HA 0.10 0.09 0.61 -0.75 4.63 4.68 3iddA1 ASP 290 HB2 0.18 0.07 -0.04 -0.04 2.71 2.88 3iddA1 ASP 290 HB3 0.11 0.04 0.09 -0.04 2.70 2.90 3iddA1 PHE 291 H 0.26 0.41 0.10 -0.55 8.34 8.56 3iddA1 PHE 291 HA 0.07 0.20 0.88 -0.75 4.62 5.02 3iddA1 PHE 291 HB2 0.19 0.09 -0.19 -0.04 3.15 3.20 3iddA1 PHE 291 HB3 0.16 -0.03 -0.06 -0.04 3.06 3.09 3iddA1 PHE 291 HD2 -0.07 -0.01 -0.20 -0.04 7.28 6.96 3iddA1 PHE 291 HE2 0.02 -0.04 -0.15 -0.04 7.38 7.17 3iddA1 PHE 291 HZ 0.10 -0.06 -0.17 -0.04 7.32 7.14 3iddA1 VAL 292 H -0.63 0.57 0.27 -0.55 8.24 7.90 3iddA1 VAL 292 HA -0.18 0.24 1.03 -0.75 4.13 4.47 3iddA1 VAL 292 HB -0.22 -0.00 0.18 -0.04 2.12 2.03 3iddA1 VAL 292 HG13 -0.19 -0.04 -0.16 -0.04 0.97 0.54 3iddA1 VAL 292 HG23 -0.14 0.01 -0.29 -0.04 0.95 0.49 3iddA1 LEU 293 H -0.13 0.71 0.40 -0.55 8.37 8.80 3iddA1 LEU 293 HA -0.23 0.21 1.03 -0.75 4.35 4.60 3iddA1 LEU 293 HB2 0.28 0.04 0.04 -0.04 1.64 1.96 3iddA1 LEU 293 HB3 0.06 0.00 0.18 -0.04 1.64 1.85 3iddA1 LEU 293 HG 0.03 0.01 -0.30 -0.04 1.64 1.33 3iddA1 LEU 293 HD13 0.16 0.01 -0.05 -0.04 0.93 1.00 3iddA1 LEU 293 HD23 0.07 -0.03 -0.10 -0.04 0.89 0.79 3iddA1 VAL 294 H -0.08 0.83 0.40 -0.55 8.24 8.83 3iddA1 VAL 294 HA -0.05 0.27 1.07 -0.75 4.13 4.67 3iddA1 VAL 294 HB -0.06 -0.09 0.08 -0.04 2.12 2.00 3iddA1 VAL 294 HG13 -0.03 -0.01 -0.11 -0.04 0.97 0.77 3iddA1 VAL 294 HG23 -0.10 0.03 -0.20 -0.04 0.95 0.64 3iddA1 ASN 295 H -0.01 0.58 0.29 -0.55 8.53 8.85 3iddA1 ASN 295 HA 0.05 0.23 1.10 -0.75 4.76 5.39 3iddA1 ASN 295 HB2 0.05 0.00 -0.03 -0.04 2.88 2.87 3iddA1 ASN 295 HB3 -0.01 -0.05 0.19 -0.04 2.79 2.89 3iddA1 ASN 295 HD21 0.09 -0.04 -0.14 -0.04 7.03 6.90 3iddA1 ASN 295 HD22 0.00 -0.03 -0.11 -0.04 7.74 7.56 3iddA1 ILE 296 H 0.03 0.65 0.35 -0.55 8.25 8.73 3iddA1 ILE 296 HA 0.08 0.10 0.91 -0.75 4.18 4.51 3iddA1 ILE 296 HB -0.05 -0.00 0.16 -0.04 1.89 1.96 3iddA1 ILE 296 HG12 -0.03 0.07 -0.20 -0.04 1.49 1.29 3iddA1 ILE 296 HG13 -0.10 0.01 -0.10 -0.04 1.21 0.98 3iddA1 ILE 296 HG23 -0.13 -0.01 -0.09 -0.04 0.93 0.66 3iddA1 ILE 296 HD13 0.04 0.02 -0.19 -0.04 0.88 0.71 3iddA1 LYS 297 H 0.14 0.11 0.08 -0.55 8.42 8.19 3iddA1 LYS 297 HA 0.08 0.38 0.77 -0.75 4.32 4.79 3iddA1 LYS 297 HB2 0.08 -0.01 0.02 -0.04 1.87 1.93 3iddA1 LYS 297 HB3 0.09 0.00 0.06 -0.04 1.79 1.90 3iddA1 LYS 297 HG2 0.10 0.06 -0.05 -0.04 1.46 1.54 3iddA1 LYS 297 HG3 0.09 0.00 -0.28 -0.04 1.46 1.24 3iddA1 LYS 297 HD2 0.09 -0.02 -0.02 -0.04 1.69 1.70 3iddA1 LYS 297 HD3 0.14 -0.01 -0.06 -0.04 1.68 1.71 3iddA1 LYS 297 HE2 0.06 0.05 -0.07 -0.04 2.99 2.99 3iddA1 LYS 297 HE3 0.06 -0.01 -0.08 -0.04 2.99 2.92 3iddA1 ASN 307 HA 0.10 0.00 0.21 -0.75 4.76 4.33 3iddA1 ASN 307 HB2 0.10 -0.06 0.11 -0.04 2.88 2.99 3iddA1 ASN 307 HB3 0.06 0.06 0.07 -0.04 2.79 2.94 3iddA1 ASN 307 HD21 0.04 0.01 -0.03 -0.04 7.03 7.01 3iddA1 ASN 307 HD22 0.04 0.05 0.01 -0.04 7.74 7.80 3iddA1 TYR 308 H 0.28 0.08 0.12 -0.55 8.29 8.22 3iddA1 TYR 308 HA 0.02 0.14 0.32 -0.75 4.56 4.29 3iddA1 TYR 308 HB2 0.02 -0.04 0.15 -0.04 3.06 3.14 3iddA1 TYR 308 HB3 0.02 0.03 -0.06 -0.04 2.98 2.92 3iddA1 TYR 308 HD2 0.02 -0.04 0.00 -0.04 7.15 7.09 3iddA1 TYR 308 HE2 0.01 0.09 -0.01 -0.04 6.85 6.90 3iddA1 PRO 309 HA 0.08 0.09 0.47 -0.51 4.44 4.57 3iddA1 PRO 309 HB2 0.05 0.07 -0.08 -0.04 2.28 2.28 3iddA1 PRO 309 HB3 0.05 0.09 0.08 -0.04 2.02 2.20 3iddA1 PRO 309 HG2 0.06 0.04 0.01 -0.04 2.03 2.10 3iddA1 PRO 309 HG3 0.06 0.09 0.05 -0.04 2.03 2.18 3iddA1 PRO 309 HD2 0.14 -0.05 0.17 -0.04 3.68 3.91 3iddA1 PRO 309 HD3 0.12 0.14 0.06 -0.04 3.65 3.94 3iddA1 LEU 310 H 0.05 0.17 -0.45 -0.55 8.37 7.59 3iddA1 LEU 310 HA 0.03 0.06 0.51 -0.75 4.35 4.20 3iddA1 LEU 310 HB2 0.02 0.19 0.02 -0.04 1.64 1.83 3iddA1 LEU 310 HB3 0.02 0.04 -0.09 -0.04 1.64 1.57 3iddA1 LEU 310 HG 0.03 -0.07 -0.03 -0.04 1.64 1.54 3iddA1 LEU 310 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 3iddA1 LEU 310 HD23 0.03 -0.00 0.00 -0.04 0.89 0.87 3iddA1 LYS 311 H -0.01 0.38 -0.05 -0.55 8.42 8.18 3iddA1 LYS 311 HA -0.01 0.08 0.43 -0.75 4.32 4.07 3iddA1 LYS 311 HB2 -0.13 0.11 0.26 -0.04 1.87 2.06 3iddA1 LYS 311 HB3 -0.09 -0.05 0.08 -0.04 1.79 1.69 3iddA1 LYS 311 HG2 -0.06 -0.01 0.18 -0.04 1.46 1.53 3iddA1 LYS 311 HG3 -0.08 0.18 0.15 -0.04 1.46 1.67 3iddA1 LYS 311 HD2 -0.38 -0.01 -0.03 -0.04 1.69 1.23 3iddA1 LYS 311 HD3 -0.29 -0.06 0.09 -0.04 1.68 1.37 3iddA1 LYS 311 HE2 -0.09 -0.01 0.10 -0.04 2.99 2.95 3iddA1 LYS 311 HE3 -0.08 0.04 0.13 -0.04 2.99 3.04 3iddA1 ARG 312 H 0.02 0.50 -0.03 -0.55 8.46 8.40 3iddA1 ARG 312 HA 0.04 0.06 0.46 -0.75 4.34 4.14 3iddA1 ARG 312 HB2 0.07 -0.00 0.14 -0.04 1.90 2.06 3iddA1 ARG 312 HB3 0.06 0.16 0.05 -0.04 1.80 2.02 3iddA1 ARG 312 HG2 0.06 0.05 -0.00 -0.04 1.67 1.74 3iddA1 ARG 312 HG3 0.07 -0.03 -0.04 -0.04 1.67 1.63 3iddA1 ARG 312 HD2 0.07 -0.05 -0.22 -0.04 3.22 2.98 3iddA1 ARG 312 HD3 0.06 0.04 -0.15 -0.04 3.22 3.13 3iddA1 ASP 313 H 0.04 0.35 -0.34 -0.55 8.40 7.90 3iddA1 ASP 313 HA 0.06 0.01 0.33 -0.75 4.63 4.28 3iddA1 ASP 313 HB2 0.04 0.07 0.18 -0.04 2.71 2.96 3iddA1 ASP 313 HB3 0.05 -0.04 0.04 -0.04 2.70 2.71 3iddA1 VAL 314 H 0.04 0.45 -0.25 -0.55 8.24 7.93 3iddA1 VAL 314 HA 0.11 0.03 0.68 -0.75 4.13 4.19 3iddA1 VAL 314 HB 0.04 0.12 0.21 -0.04 2.12 2.45 3iddA1 VAL 314 HG13 0.06 0.00 -0.12 -0.04 0.97 0.87 3iddA1 VAL 314 HG23 0.10 0.00 0.05 -0.04 0.95 1.07 3iddA1 ILE 315 H 0.01 0.59 0.02 -0.55 8.25 8.32 3iddA1 ILE 315 HA -0.06 -0.00 0.41 -0.75 4.18 3.78 3iddA1 ILE 315 HB 0.02 0.11 0.09 -0.04 1.89 2.08 3iddA1 ILE 315 HG12 -0.02 -0.01 0.02 -0.04 1.49 1.43 3iddA1 ILE 315 HG13 -0.00 0.24 0.09 -0.04 1.21 1.50 3iddA1 ILE 315 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 3iddA1 ILE 315 HD13 0.01 -0.04 -0.15 -0.04 0.88 0.65 3iddA1 GLU 316 H 0.04 0.45 -0.35 -0.55 8.60 8.19 3iddA1 GLU 316 HA 0.04 0.14 0.47 -0.75 4.29 4.19 3iddA1 GLU 316 HB2 0.08 0.08 0.16 -0.04 2.09 2.37 3iddA1 GLU 316 HB3 0.12 -0.05 0.08 -0.04 1.99 2.10 3iddA1 GLU 316 HG2 0.16 0.23 0.14 -0.04 2.34 2.82 3iddA1 GLU 316 HG3 0.09 0.09 0.06 -0.04 2.34 2.55 3iddA1 ASP 317 H 0.06 0.41 -0.23 -0.55 8.40 8.09 3iddA1 ASP 317 HA 0.09 0.00 0.48 -0.75 4.63 4.44 3iddA1 ASP 317 HB2 0.12 0.11 0.24 -0.04 2.71 3.14 3iddA1 ASP 317 HB3 0.25 0.09 0.19 -0.04 2.70 3.19 3iddA1 ILE 318 H -0.08 0.54 -0.14 -0.55 8.25 8.02 3iddA1 ILE 318 HA -0.27 -0.04 0.47 -0.75 4.18 3.58 3iddA1 ILE 318 HB -0.20 0.12 0.13 -0.04 1.89 1.90 3iddA1 ILE 318 HG12 -0.99 -0.05 -0.02 -0.04 1.49 0.38 3iddA1 ILE 318 HG13 -1.18 -0.03 -0.05 -0.04 1.21 -0.09 3iddA1 ILE 318 HG23 -0.19 -0.00 -0.18 -0.04 0.93 0.52 3iddA1 ILE 318 HD13 -0.34 -0.01 -0.13 -0.04 0.88 0.36 3iddA1 ASP 319 H -0.05 0.46 -0.23 -0.55 8.40 8.03 3iddA1 ASP 319 HA -0.09 -0.00 0.16 -0.75 4.63 3.94 3iddA1 ASP 319 HB2 -0.05 0.11 0.13 -0.04 2.71 2.85 3iddA1 ASP 319 HB3 -0.06 0.19 0.13 -0.04 2.70 2.92 3iddA1 ARG 320 H -0.00 0.24 -0.46 -0.55 8.46 7.68 3iddA1 ARG 320 HA -0.03 0.01 0.44 -0.75 4.34 4.00 3iddA1 ARG 320 HB2 0.04 0.11 0.15 -0.04 1.90 2.16 3iddA1 ARG 320 HB3 0.02 -0.06 -0.00 -0.04 1.80 1.72 3iddA1 ARG 320 HG2 0.03 -0.05 0.04 -0.04 1.67 1.66 3iddA1 ARG 320 HG3 0.05 0.13 0.07 -0.04 1.67 1.88 3iddA1 ARG 320 HD2 0.05 -0.01 0.03 -0.04 3.22 3.24 3iddA1 ARG 320 HD3 0.05 -0.06 0.01 -0.04 3.22 3.18 3iddA1 ALA 321 H 0.01 0.26 -0.24 -0.55 8.40 7.88 3iddA1 ALA 321 HA -0.00 -0.05 0.19 -0.75 4.34 3.73 3iddA1 ALA 321 HB3 0.04 0.04 -0.05 -0.04 1.41 1.41 3iddA1 GLU 323 HA -0.18 -0.11 0.29 -0.75 4.29 3.53 3iddA1 GLU 323 HB2 -0.08 0.30 0.10 -0.04 2.09 2.37 3iddA1 GLU 323 HB3 -0.09 -0.03 -0.06 -0.04 1.99 1.77 3iddA1 GLU 323 HG2 -0.15 -0.06 0.03 -0.04 2.34 2.11 3iddA1 GLU 323 HG3 -0.10 -0.02 0.05 -0.04 2.34 2.22 3iddA1 PRO 324 HA -0.11 0.04 0.43 -0.51 4.44 4.29 3iddA1 PRO 324 HB2 -0.07 0.04 -0.06 -0.04 2.28 2.16 3iddA1 PRO 324 HB3 -0.06 -0.02 0.08 -0.04 2.02 1.97 3iddA1 PRO 324 HG2 -0.06 0.08 0.10 -0.04 2.03 2.11 3iddA1 PRO 324 HG3 -0.05 -0.04 0.07 -0.04 2.03 1.97 3iddA1 PRO 324 HD2 -0.07 0.48 0.67 -0.04 3.68 4.72 3iddA1 PRO 324 HD3 -0.07 -0.01 0.05 -0.04 3.65 3.58 3iddA1 LEU 325 H -0.12 0.24 -0.33 -0.55 8.37 7.62 3iddA1 LEU 325 HA -0.07 0.05 0.09 -0.75 4.35 3.66 3iddA1 LEU 325 HB2 -0.11 0.01 -0.09 -0.04 1.64 1.41 3iddA1 LEU 325 HB3 -0.04 0.03 -0.19 -0.04 1.64 1.40 3iddA1 LEU 325 HG -0.04 0.04 -0.10 -0.04 1.64 1.50 3iddA1 LEU 325 HD13 -0.07 0.01 -0.12 -0.04 0.93 0.72 3iddA1 LEU 325 HD23 -0.08 0.01 -0.16 -0.04 0.89 0.62 3iddA1 LYS 326 H -0.31 0.20 -0.42 -0.55 8.42 7.34 3iddA1 LYS 326 HA -0.82 0.02 0.30 -0.75 4.32 3.07 3iddA1 LYS 326 HB2 -0.52 0.29 0.05 -0.04 1.87 1.65 3iddA1 LYS 326 HB3 -0.81 -0.05 -0.09 -0.04 1.79 0.79 3iddA1 LYS 326 HG2 -2.68 -0.00 0.04 -0.04 1.46 -1.23 3iddA1 LYS 326 HG3 -0.80 -0.01 0.03 -0.04 1.46 0.64 3iddA1 LYS 326 HD2 -0.91 -0.02 -0.02 -0.04 1.69 0.71 3iddA1 LYS 326 HD3 -1.64 -0.04 0.00 -0.04 1.68 -0.03 3iddA1 LYS 326 HE2 -0.35 -0.05 -0.01 -0.04 2.99 2.55 3iddA1 LYS 326 HE3 -0.39 -0.06 -0.02 -0.04 2.99 2.48 3iddA1 SER 327 H -0.17 0.56 -0.43 -0.55 8.46 7.88 3iddA1 SER 327 HA -0.06 0.15 0.91 -0.75 4.49 4.73 3iddA1 SER 327 HB2 -0.06 -0.07 0.16 -0.04 3.95 3.94 3iddA1 SER 327 HB3 -0.14 -0.03 -0.09 -0.04 3.93 3.63 3iddA1 ILE 328 H -0.04 0.51 -0.04 -0.55 8.25 8.13 3iddA1 ILE 328 HA -0.22 0.23 1.12 -0.75 4.18 4.55 3iddA1 ILE 328 HB -0.39 0.01 0.11 -0.04 1.89 1.58 3iddA1 ILE 328 HG12 -0.06 0.08 -0.03 -0.04 1.49 1.44 3iddA1 ILE 328 HG13 -0.11 0.03 -0.19 -0.04 1.21 0.90 3iddA1 ILE 328 HG23 -0.04 0.02 -0.21 -0.04 0.93 0.65 3iddA1 ILE 328 HD13 -0.04 0.00 -0.12 -0.04 0.88 0.68 3iddA1 GLY 329 H 0.05 0.16 -0.18 -0.55 8.43 7.91 3iddA1 GLY 329 HA2 -0.12 0.35 0.41 -0.51 4.01 4.14 3iddA1 GLY 329 HA3 -0.04 0.04 0.21 -0.51 4.01 3.71 3iddA1 ASP 330 H -0.08 0.06 -0.29 -0.55 8.40 7.55 3iddA1 ASP 330 HA -0.02 0.06 0.49 -0.75 4.63 4.42 3iddA1 ASP 330 HB2 0.04 0.02 0.02 -0.04 2.71 2.75 3iddA1 ASP 330 HB3 0.02 -0.05 0.07 -0.04 2.70 2.70 3iddA1 HIS 331 H -0.30 0.10 -0.28 -0.55 8.41 7.38 3iddA1 HIS 331 HA -0.01 0.25 0.85 -0.75 4.63 4.97 3iddA1 HIS 331 HB2 -0.00 0.04 0.17 -0.04 3.26 3.43 3iddA1 HIS 331 HB3 -0.00 -0.09 -0.12 -0.04 3.20 2.93 3iddA1 HIS 331 HD2 -0.01 0.06 -0.21 -0.04 6.97 6.76 3iddA1 HIS 331 HE1 -0.01 -0.06 -0.02 -0.04 7.75 7.62 3iddA1 ALA 332 H -0.17 0.08 0.08 -0.55 8.40 7.84 3iddA1 ALA 332 HA 0.02 0.24 0.66 -0.75 4.34 4.51 3iddA1 ALA 332 HB3 -0.04 -0.02 -0.08 -0.04 1.41 1.23 3iddA1 VAL 333 H -0.00 0.60 0.26 -0.55 8.24 8.55 3iddA1 VAL 333 HA -0.05 0.22 1.07 -0.75 4.13 4.61 3iddA1 VAL 333 HB 0.05 -0.07 0.18 -0.04 2.12 2.23 3iddA1 VAL 333 HG13 0.07 -0.01 -0.16 -0.04 0.97 0.83 3iddA1 VAL 333 HG23 -0.00 0.04 -0.18 -0.04 0.95 0.77 3iddA1 ILE 334 H 0.05 1.02 0.38 -0.55 8.25 9.15 3iddA1 ILE 334 HA 0.00 0.21 1.01 -0.75 4.18 4.65 3iddA1 ILE 334 HB 0.20 -0.06 0.09 -0.04 1.89 2.08 3iddA1 ILE 334 HG12 0.12 0.07 -0.21 -0.04 1.49 1.43 3iddA1 ILE 334 HG13 0.14 -0.06 -0.14 -0.04 1.21 1.11 3iddA1 ILE 334 HG23 -0.01 -0.02 -0.18 -0.04 0.93 0.68 3iddA1 ILE 334 HD13 -0.01 0.01 -0.23 -0.04 0.88 0.60 3iddA1 CYS 335 H -0.04 0.66 0.44 -0.55 8.50 9.01 3iddA1 CYS 335 HA -0.20 0.34 1.04 -0.75 4.58 5.01 3iddA1 CYS 335 HB2 0.09 0.06 -0.05 -0.04 2.97 3.02 3iddA1 CYS 335 HB3 -0.01 -0.02 0.11 -0.04 2.97 3.00 3iddA1 VAL 336 H -0.29 0.53 0.29 -0.55 8.24 8.22 3iddA1 VAL 336 HA -0.14 0.29 1.08 -0.75 4.13 4.60 3iddA1 VAL 336 HB -0.45 -0.08 0.09 -0.04 2.12 1.64 3iddA1 VAL 336 HG13 -0.23 -0.01 -0.12 -0.04 0.97 0.57 3iddA1 VAL 336 HG23 -0.20 -0.01 -0.23 -0.04 0.95 0.48 3iddA1 THR 337 H -0.06 0.64 0.37 -0.55 8.28 8.68 3iddA1 THR 337 HA 0.09 0.38 0.95 -0.75 4.39 5.06 3iddA1 THR 337 HB -0.03 0.10 -0.04 -0.04 4.32 4.31 3iddA1 THR 337 HG23 -0.01 -0.06 -0.02 -0.04 1.22 1.09 3iddA1 GLY 338 H -0.01 0.22 0.17 -0.55 8.43 8.27 3iddA1 GLY 338 HA2 -0.05 0.29 0.98 -0.51 4.01 4.72 3iddA1 GLY 338 HA3 -0.09 -0.04 0.44 -0.51 4.01 3.81 3iddA1 ASP 339 H -0.21 0.39 0.36 -0.55 8.40 8.39 3iddA1 ASP 339 HA -0.06 0.16 0.65 -0.75 4.63 4.62 3iddA1 ASP 339 HB2 -0.10 0.12 -0.43 -0.04 2.71 2.26 3iddA1 ASP 339 HB3 0.01 -0.09 -0.15 -0.04 2.70 2.42 3iddA1 HIS 340 H 0.09 0.24 0.17 -0.55 8.41 8.37 3iddA1 HIS 340 HA 0.05 0.10 1.07 -0.75 4.63 5.11 3iddA1 HIS 340 HB2 0.03 0.11 0.07 -0.04 3.26 3.43 3iddA1 HIS 340 HB3 0.03 -0.04 0.09 -0.04 3.20 3.24 3iddA1 HIS 340 HD2 0.02 -0.11 0.01 -0.04 6.97 6.84 3iddA1 HIS 340 HE1 -0.01 0.05 -0.20 -0.04 7.75 7.55 3iddA1 SER 341 H 0.22 0.16 0.09 -0.55 8.46 8.38 3iddA1 SER 341 HA 0.12 0.23 0.10 -0.75 4.49 4.18 3iddA1 SER 341 HB2 0.12 -0.02 -0.06 -0.04 3.95 3.94 3iddA1 SER 341 HB3 0.11 0.01 0.09 -0.04 3.93 4.09 3iddA1 ASP 352 HA 0.00 -0.05 0.16 -0.75 4.63 3.99 3iddA1 ASP 352 HB2 -0.06 -0.06 0.11 -0.04 2.71 2.66 3iddA1 ASP 352 HB3 -0.09 -0.05 0.18 -0.04 2.70 2.70 3iddA1 PRO 353 HA -0.05 0.13 0.79 -0.51 4.44 4.80 3iddA1 PRO 353 HB2 -0.40 0.05 -0.03 -0.04 2.28 1.86 3iddA1 PRO 353 HB3 -0.49 0.06 0.08 -0.04 2.02 1.63 3iddA1 PRO 353 HG2 -0.05 -0.03 0.06 -0.04 2.03 1.97 3iddA1 PRO 353 HG3 0.04 0.01 0.05 -0.04 2.03 2.09 3iddA1 PRO 353 HD2 0.02 -0.02 0.19 -0.04 3.68 3.83 3iddA1 PRO 353 HD3 0.07 0.18 0.13 -0.04 3.65 3.99 3iddA1 VAL 354 H -0.09 0.19 0.21 -0.55 8.24 8.00 3iddA1 VAL 354 HA -0.05 0.13 0.70 -0.75 4.13 4.15 3iddA1 VAL 354 HB -0.07 0.01 0.10 -0.04 2.12 2.12 3iddA1 VAL 354 HG13 -0.09 -0.01 -0.27 -0.04 0.97 0.56 3iddA1 VAL 354 HG23 -0.04 0.09 -0.04 -0.04 0.95 0.92 3iddA1 PRO 355 HA -0.12 0.36 0.86 -0.51 4.44 5.02 3iddA1 PRO 355 HB2 -1.07 0.02 -0.18 -0.04 2.28 1.01 3iddA1 PRO 355 HB3 -0.50 0.06 -0.05 -0.04 2.02 1.49 3iddA1 PRO 355 HG2 -0.53 -0.09 -0.18 -0.04 2.03 1.18 3iddA1 PRO 355 HG3 -0.28 -0.02 -0.29 -0.04 2.03 1.40 3iddA1 PRO 355 HD2 -0.17 0.07 0.14 -0.04 3.68 3.68 3iddA1 PRO 355 HD3 -0.13 0.13 0.16 -0.04 3.65 3.76 3iddA1 ILE 356 H 0.03 0.49 0.23 -0.55 8.25 8.46 3iddA1 ILE 356 HA 0.11 0.45 0.90 -0.75 4.18 4.88 3iddA1 ILE 356 HB -0.01 -0.01 -0.26 -0.04 1.89 1.57 3iddA1 ILE 356 HG12 -0.69 -0.01 -0.32 -0.04 1.49 0.43 3iddA1 ILE 356 HG13 -0.31 0.11 -0.12 -0.04 1.21 0.85 3iddA1 ILE 356 HG23 0.09 -0.01 -0.32 -0.04 0.93 0.65 3iddA1 ILE 356 HD13 -0.06 -0.01 -0.22 -0.04 0.88 0.55 3iddA1 VAL 357 H -0.12 0.47 0.28 -0.55 8.24 8.32 3iddA1 VAL 357 HA 0.05 0.31 0.93 -0.75 4.13 4.67 3iddA1 VAL 357 HB 0.11 -0.10 -0.14 -0.04 2.12 1.94 3iddA1 VAL 357 HG13 -0.29 0.00 -0.10 -0.04 0.97 0.54 3iddA1 VAL 357 HG23 0.04 0.01 -0.45 -0.04 0.95 0.51 3iddA1 PHE 358 H 0.21 0.64 0.24 -0.55 8.34 8.88 3iddA1 PHE 358 HA 0.05 0.27 1.10 -0.75 4.62 5.29 3iddA1 PHE 358 HB2 0.04 -0.11 0.12 -0.04 3.15 3.16 3iddA1 PHE 358 HB3 0.03 0.12 -0.08 -0.04 3.06 3.09 3iddA1 PHE 358 HD2 0.04 0.04 -0.19 -0.04 7.28 7.13 3iddA1 PHE 358 HE2 0.05 -0.00 -0.21 -0.04 7.38 7.17 3iddA1 PHE 358 HZ 0.05 -0.03 -0.21 -0.04 7.32 7.09 3iddA1 TYR 359 H 0.20 0.94 0.35 -0.55 8.29 9.23 3iddA1 TYR 359 HA 0.09 0.18 1.08 -0.75 4.56 5.15 3iddA1 TYR 359 HB2 0.08 0.08 -0.15 -0.04 3.06 3.03 3iddA1 TYR 359 HB3 0.08 -0.09 0.01 -0.04 2.98 2.94 3iddA1 TYR 359 HD2 0.08 0.18 -0.02 -0.04 7.15 7.35 3iddA1 TYR 359 HE2 0.07 -0.08 -0.01 -0.04 6.85 6.79 3iddA1 THR 360 H -0.50 0.30 0.27 -0.55 8.28 7.81 3iddA1 THR 360 HA -0.71 0.06 0.37 -0.75 4.39 3.35 3iddA1 THR 360 HB -0.15 0.01 0.23 -0.04 4.32 4.37 3iddA1 THR 360 HG23 -0.12 0.06 -0.14 -0.04 1.22 0.98 3iddA1 ASP 361 H -0.22 0.61 0.21 -0.55 8.40 8.46 3iddA1 ASP 361 HA -0.07 -0.02 0.69 -0.75 4.63 4.48 3iddA1 ASP 361 HB2 -0.06 0.24 0.06 -0.04 2.71 2.92 3iddA1 ASP 361 HB3 -0.02 -0.03 -0.05 -0.04 2.70 2.57 3iddA1 GLY 362 H 0.01 0.06 0.22 -0.55 8.43 8.18 3iddA1 GLY 362 HA2 0.01 -0.05 0.36 -0.51 4.01 3.83 3iddA1 GLY 362 HA3 -0.01 0.02 0.44 -0.51 4.01 3.96 3iddA1 VAL 363 H 0.01 0.17 -0.03 -0.55 8.24 7.84 3iddA1 VAL 363 HA -0.02 0.20 0.26 -0.75 4.13 3.81 3iddA1 VAL 363 HB -0.01 0.03 0.01 -0.04 2.12 2.11 3iddA1 VAL 363 HG13 0.01 0.04 0.20 -0.04 0.97 1.17 3iddA1 VAL 363 HG23 0.06 0.00 -0.12 -0.04 0.95 0.84 3iddA1 ASN 365 HA 0.01 0.10 0.21 -0.75 4.76 4.33 3iddA1 ASN 365 HB2 -0.03 0.01 0.18 -0.04 2.88 3.00 3iddA1 ASN 365 HB3 -0.02 -0.15 0.17 -0.04 2.79 2.75 3iddA1 ASN 365 HD21 -0.11 -0.02 0.03 -0.04 7.03 6.90 3iddA1 ASN 365 HD22 -0.04 -0.15 0.06 -0.04 7.74 7.56 3iddA1 ASP 366 H -0.01 0.36 0.20 -0.55 8.40 8.40 3iddA1 ASP 366 HA -0.02 0.16 0.72 -0.75 4.63 4.73 3iddA1 ASP 366 HB2 -0.01 -0.02 0.31 -0.04 2.71 2.95 3iddA1 ASP 366 HB3 0.00 0.05 0.20 -0.04 2.70 2.92 3iddA1 GLY 367 H -0.11 0.25 -0.36 -0.55 8.43 7.67 3iddA1 GLY 367 HA2 -0.19 -0.00 0.25 -0.51 4.01 3.56 3iddA1 GLY 367 HA3 -0.12 0.09 0.40 -0.51 4.01 3.87 3iddA1 VAL 368 H -0.15 0.10 -0.27 -0.55 8.24 7.36 3iddA1 VAL 368 HA -0.21 -0.01 0.56 -0.75 4.13 3.71 3iddA1 VAL 368 HB -0.06 0.07 -0.01 -0.04 2.12 2.08 3iddA1 VAL 368 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.78 3iddA1 VAL 368 HG23 -0.05 0.00 -0.07 -0.04 0.95 0.80 3iddA1 HIS 369 H -0.06 -0.05 0.15 -0.55 8.41 7.91 3iddA1 HIS 369 HA -0.07 0.34 0.84 -0.75 4.63 4.98 3iddA1 HIS 369 HB2 -0.03 -0.08 -0.00 -0.04 3.26 3.11 3iddA1 HIS 369 HB3 -0.06 -0.03 0.04 -0.04 3.20 3.10 3iddA1 HIS 369 HD2 -0.13 0.03 -0.06 -0.04 6.97 6.77 3iddA1 HIS 369 HE1 -0.03 -0.09 0.01 -0.04 7.75 7.60 3iddA1 LEU 370 H 0.04 0.01 0.06 -0.55 8.37 7.94 3iddA1 LEU 370 HA 0.07 0.26 0.93 -0.75 4.35 4.86 3iddA1 LEU 370 HB2 0.03 -0.11 -0.09 -0.04 1.64 1.43 3iddA1 LEU 370 HB3 0.05 0.06 -0.03 -0.04 1.64 1.68 3iddA1 LEU 370 HG 0.07 -0.10 -0.19 -0.04 1.64 1.39 3iddA1 LEU 370 HD13 0.03 0.00 -0.05 -0.04 0.93 0.87 3iddA1 LEU 370 HD23 0.04 0.08 -0.17 -0.04 0.89 0.81 3iddA1 PHE 371 H 0.17 0.18 -0.05 -0.55 8.34 8.09 3iddA1 PHE 371 HA -0.02 0.19 0.77 -0.75 4.62 4.81 3iddA1 PHE 371 HB2 -0.02 0.12 -0.18 -0.04 3.15 3.03 3iddA1 PHE 371 HB3 -0.02 -0.06 0.01 -0.04 3.06 2.95 3iddA1 PHE 371 HD2 -0.04 -0.00 -0.17 -0.04 7.28 7.03 3iddA1 PHE 371 HE2 -0.06 -0.02 -0.34 -0.04 7.38 6.91 3iddA1 PHE 371 HZ -0.07 0.15 -0.33 -0.04 7.32 7.03 3iddA1 ASP 372 H -0.23 0.38 0.08 -0.55 8.40 8.09 3iddA1 ASP 372 HA -0.33 0.16 0.16 -0.75 4.63 3.86 3iddA1 ASP 372 HB2 -0.07 -0.18 0.09 -0.04 2.71 2.51 3iddA1 ASP 372 HB3 -0.05 0.35 -0.03 -0.04 2.70 2.93 3iddA1 GLU 373 H -0.13 0.14 0.12 -0.55 8.60 8.18 3iddA1 GLU 373 HA -0.16 0.20 0.19 -0.75 4.29 3.77 3iddA1 GLU 373 HB2 -0.06 0.13 0.12 -0.04 2.09 2.24 3iddA1 GLU 373 HB3 -0.10 0.09 0.10 -0.04 1.99 2.04 3iddA1 GLU 373 HG2 -0.03 -0.05 0.00 -0.04 2.34 2.22 3iddA1 GLU 373 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 3iddA1 LEU 374 H -0.07 -0.10 -0.48 -0.55 8.37 7.18 3iddA1 LEU 374 HA -0.03 0.30 0.88 -0.75 4.35 4.74 3iddA1 LEU 374 HB2 -0.02 -0.08 0.03 -0.04 1.64 1.53 3iddA1 LEU 374 HB3 -0.02 0.00 0.04 -0.04 1.64 1.62 3iddA1 LEU 374 HG -0.01 0.08 0.06 -0.04 1.64 1.72 3iddA1 LEU 374 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.87 3iddA1 LEU 374 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.75 3iddA1 SER 375 H -0.04 0.02 -0.04 -0.55 8.46 7.86 3iddA1 SER 375 HA -0.02 0.16 0.37 -0.75 4.49 4.25 3iddA1 SER 375 HB2 -0.00 0.03 0.06 -0.04 3.95 3.99 3iddA1 SER 375 HB3 0.00 0.03 0.08 -0.04 3.93 4.00 3iddA1 SER 376 H -0.08 0.33 -0.25 -0.55 8.46 7.91 3iddA1 SER 376 HA -0.02 0.09 0.59 -0.75 4.49 4.39 3iddA1 SER 376 HB2 -0.16 0.10 0.07 -0.04 3.95 3.91 3iddA1 SER 376 HB3 -0.06 0.19 0.20 -0.04 3.93 4.21 3iddA1 ALA 377 H -0.03 0.28 -0.49 -0.55 8.40 7.61 3iddA1 ALA 377 HA -0.01 0.11 0.37 -0.75 4.34 4.06 3iddA1 ALA 377 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 3iddA1 SER 378 H -0.02 0.21 -0.46 -0.55 8.46 7.64 3iddA1 SER 378 HA -0.00 0.08 0.52 -0.75 4.49 4.33 3iddA1 SER 378 HB2 -0.02 0.12 0.09 -0.04 3.95 4.10 3iddA1 SER 378 HB3 -0.02 -0.02 0.04 -0.04 3.93 3.89 3iddA1 GLY 379 H -0.01 0.13 -0.48 -0.55 8.43 7.53 3iddA1 GLY 379 HA2 -0.01 -0.02 0.38 -0.51 4.01 3.85 3iddA1 GLY 379 HA3 0.01 0.10 0.17 -0.51 4.01 3.78 3iddA1 SER 380 H 0.02 0.02 0.30 -0.55 8.46 8.25 3iddA1 SER 380 HA 0.02 0.10 0.52 -0.75 4.49 4.38 3iddA1 SER 380 HB2 0.02 -0.01 0.04 -0.04 3.95 3.95 3iddA1 SER 380 HB3 0.01 -0.01 0.17 -0.04 3.93 4.06 3iddA1 LEU 381 H 0.06 0.35 0.09 -0.55 8.37 8.33 3iddA1 LEU 381 HA 0.06 0.01 0.28 -0.75 4.35 3.95 3iddA1 LEU 381 HB2 0.12 0.11 -0.21 -0.04 1.64 1.62 3iddA1 LEU 381 HB3 0.14 -0.02 -0.21 -0.04 1.64 1.51 3iddA1 LEU 381 HG 0.09 0.02 -0.14 -0.04 1.64 1.57 3iddA1 LEU 381 HD13 0.03 -0.00 -0.09 -0.04 0.93 0.82 3iddA1 LEU 381 HD23 0.28 -0.00 -0.28 -0.04 0.89 0.85 3iddA1 ARG 382 H 0.07 0.16 0.10 -0.55 8.46 8.24 3iddA1 ARG 382 HA 0.12 0.23 0.74 -0.75 4.34 4.68 3iddA1 ARG 382 HB2 0.06 -0.05 0.20 -0.04 1.90 2.06 3iddA1 ARG 382 HB3 0.10 -0.04 0.09 -0.04 1.80 1.90 3iddA1 ARG 382 HG2 0.06 0.13 -0.33 -0.04 1.67 1.49 3iddA1 ARG 382 HG3 0.06 -0.10 -0.00 -0.04 1.67 1.59 3iddA1 ARG 382 HD2 0.18 -0.06 0.07 -0.04 3.22 3.37 3iddA1 ARG 382 HD3 0.09 0.14 0.21 -0.04 3.22 3.62 3iddA1 ILE 383 H 0.17 0.62 0.23 -0.55 8.25 8.72 3iddA1 ILE 383 HA 0.12 0.14 0.97 -0.75 4.18 4.65 3iddA1 ILE 383 HB 0.13 -0.08 0.01 -0.04 1.89 1.91 3iddA1 ILE 383 HG12 0.16 -0.06 -0.26 -0.04 1.49 1.29 3iddA1 ILE 383 HG13 0.15 0.09 -0.58 -0.04 1.21 0.84 3iddA1 ILE 383 HG23 0.09 -0.02 -0.31 -0.04 0.93 0.64 3iddA1 ILE 383 HD13 0.23 0.02 -0.30 -0.04 0.88 0.78 3iddA1 THR 384 H 0.15 0.04 0.16 -0.55 8.28 8.08 3iddA1 THR 384 HA 0.16 0.63 0.93 -0.75 4.39 5.36 3iddA1 THR 384 HB 0.12 0.18 0.14 -0.04 4.32 4.71 3iddA1 THR 384 HG23 0.09 0.01 -0.02 -0.04 1.22 1.25 3iddA1 SER 385 H 0.13 0.27 0.14 -0.55 8.46 8.45 3iddA1 SER 385 HA 0.11 0.10 0.21 -0.75 4.49 4.16 3iddA1 SER 385 HB2 0.09 0.07 -0.04 -0.04 3.95 4.03 3iddA1 SER 385 HB3 0.10 -0.06 0.12 -0.04 3.93 4.05 3iddA1 TYR 386 H 0.23 -0.04 -0.41 -0.55 8.29 7.52 3iddA1 TYR 386 HA 0.06 0.20 0.31 -0.75 4.56 4.38 3iddA1 TYR 386 HB2 0.05 -0.04 0.04 -0.04 3.06 3.07 3iddA1 TYR 386 HB3 0.04 -0.09 0.03 -0.04 2.98 2.92 3iddA1 TYR 386 HD2 0.03 -0.03 -0.21 -0.04 7.15 6.90 3iddA1 TYR 386 HE2 0.00 -0.00 -0.06 -0.04 6.85 6.76 3iddA1 ASN 387 H 0.21 0.19 -0.29 -0.55 8.53 8.10 3iddA1 ASN 387 HA 0.13 0.08 0.15 -0.75 4.76 4.36 3iddA1 ASN 387 HB2 0.14 0.07 0.01 -0.04 2.88 3.07 3iddA1 ASN 387 HB3 0.09 0.02 -0.01 -0.04 2.79 2.85 3iddA1 ASN 387 HD21 0.17 -0.04 -0.02 -0.04 7.03 7.10 3iddA1 ASN 387 HD22 0.30 0.10 -0.03 -0.04 7.74 8.07 3iddA1 VAL 388 H 0.06 0.31 -0.71 -0.55 8.24 7.34 3iddA1 VAL 388 HA 0.17 -0.03 -0.03 -0.75 4.13 3.49 3iddA1 VAL 388 HB 0.12 0.19 0.07 -0.04 2.12 2.46 3iddA1 VAL 388 HG13 0.32 -0.02 -0.05 -0.04 0.97 1.18 3iddA1 VAL 388 HG23 0.18 -0.02 -0.14 -0.04 0.95 0.93 3iddA1 ASP 390 HA -0.05 -0.04 0.32 -0.75 4.63 4.11 3iddA1 ASP 390 HB2 -0.03 0.19 0.03 -0.04 2.71 2.85 3iddA1 ASP 390 HB3 -0.02 -0.06 -0.08 -0.04 2.70 2.49 3iddA1 ILE 391 H -0.09 0.42 -0.53 -0.55 8.25 7.51 3iddA1 ILE 391 HA -0.18 -0.02 0.23 -0.75 4.18 3.46 3iddA1 ILE 391 HB -0.52 0.05 -0.04 -0.04 1.89 1.35 3iddA1 ILE 391 HG12 -0.15 -0.07 -0.08 -0.04 1.49 1.15 3iddA1 ILE 391 HG13 -0.10 0.42 -0.08 -0.04 1.21 1.41 3iddA1 ILE 391 HG23 -0.91 -0.03 -0.17 -0.04 0.93 -0.22 3iddA1 ILE 391 HD13 -0.13 -0.06 -0.17 -0.04 0.88 0.48 3iddA1 LEU 392 H -0.02 0.51 0.06 -0.55 8.37 8.37 3iddA1 LEU 392 HA 0.04 0.01 0.13 -0.75 4.35 3.77 3iddA1 LEU 392 HB2 0.12 0.10 -0.08 -0.04 1.64 1.74 3iddA1 LEU 392 HB3 0.16 -0.01 -0.03 -0.04 1.64 1.72 3iddA1 LEU 392 HG 0.33 0.03 -0.06 -0.04 1.64 1.89 3iddA1 LEU 392 HD13 0.30 -0.03 -0.10 -0.04 0.93 1.06 3iddA1 LEU 392 HD23 0.26 -0.02 -0.17 -0.04 0.89 0.91 3iddA1 GLN 394 HA -0.02 -0.19 0.28 -0.75 4.36 3.67 3iddA1 GLN 394 HB2 -0.04 0.34 0.07 -0.04 2.15 2.47 3iddA1 GLN 394 HB3 -0.03 -0.13 0.17 -0.04 2.02 1.99 3iddA1 GLN 394 HG2 -0.02 -0.11 0.06 -0.04 2.40 2.29 3iddA1 GLN 394 HG3 -0.02 0.01 0.10 -0.04 2.39 2.44 3iddA1 GLN 394 HE21 -0.01 -0.06 0.02 -0.04 6.97 6.87 3iddA1 GLN 394 HE22 -0.02 0.02 0.04 -0.04 7.69 7.69 3iddA1 LEU 395 H -0.02 -0.22 1.08 -0.55 8.37 8.67 3iddA1 LEU 395 HA -0.04 -0.01 0.68 -0.75 4.35 4.23 3iddA1 LEU 395 HB2 -0.08 0.26 -0.28 -0.04 1.64 1.50 3iddA1 LEU 395 HB3 -0.03 0.18 -0.01 -0.04 1.64 1.74 3iddA1 LEU 395 HG -0.05 -0.07 0.08 -0.04 1.64 1.57 3iddA1 LEU 395 HD13 -0.09 -0.05 -0.10 -0.04 0.93 0.65 3iddA1 LEU 395 HD23 -0.03 -0.03 -0.09 -0.04 0.89 0.70 3iddA1 ALA 396 H -0.00 -0.11 0.37 -0.55 8.40 8.11 3iddA1 ALA 396 HA -0.00 0.18 0.81 -0.75 4.34 4.58 3iddA1 ALA 396 HB3 0.03 0.07 0.07 -0.04 1.41 1.53 3iddA1 GLY 397 H -0.01 0.01 -0.20 -0.55 8.43 7.68 3iddA1 GLY 397 HA2 -0.01 0.00 0.04 -0.51 4.01 3.54 3iddA1 GLY 397 HA3 -0.00 0.23 0.49 -0.51 4.01 4.22