============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 13 0.900 35.500 40.240 3.937 -99.200 -91.000 TRP 14 1.040 31.374 39.303 10.612 -99.200 -91.000 TRP6 14 1.020 33.116 37.815 11.171 -99.200 -91.000 PHE 15 1.000 25.060 43.821 6.653 -99.200 -91.000 PHE 30 1.000 38.499 26.290 14.915 -99.200 -91.000 PHE 31 1.000 39.635 20.691 5.802 -99.200 -91.000 TYR 33 0.840 44.454 25.803 14.735 -99.200 -91.000 TYR 37 0.840 49.318 25.223 13.450 -99.200 -91.000 PHE 43 1.000 44.585 21.133 22.224 -99.200 -91.000 PHE 44 1.000 38.749 21.499 18.433 -99.200 -91.000 HIS 45 0.900 38.815 15.409 24.663 -99.200 -91.000 PHE 47 1.000 35.385 18.407 16.229 -99.200 -91.000 TYR 53 0.840 39.023 11.246 4.412 -99.200 -91.000 TYR 61 0.840 34.897 21.315 11.320 -99.200 -91.000 TYR 71 0.840 33.141 35.133 22.667 -99.200 -91.000 HIS 94 0.900 39.056 28.381 24.595 -99.200 -91.000 HIS 103 0.900 47.420 25.936 21.719 -99.200 -91.000 PHE 104 1.000 41.969 31.464 22.202 -99.200 -91.000 PHE 115 1.000 37.205 36.249 6.998 -99.200 -91.000 PHE 119 1.000 34.153 32.328 3.252 -99.200 -91.000 TRP 129 1.040 39.853 39.945 9.232 -99.200 -91.000 TRP6 129 1.020 39.321 39.210 11.415 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ithB1 GLY 1 HA2 -0.02 0.00 0.14 -0.51 4.01 3.63 1ithB1 GLY 1 HA3 -0.01 -0.04 0.11 -0.51 4.01 3.56 1ithB1 LEU 2 H -0.03 0.18 0.07 -0.55 8.37 8.04 1ithB1 LEU 2 HA -0.05 0.16 1.12 -0.75 4.35 4.82 1ithB1 LEU 2 HB2 -0.06 0.01 -0.17 -0.04 1.64 1.38 1ithB1 LEU 2 HB3 -0.06 0.01 0.10 -0.04 1.64 1.65 1ithB1 LEU 2 HG -0.10 -0.03 -0.03 -0.04 1.64 1.43 1ithB1 LEU 2 HD13 -0.12 0.02 -0.04 -0.04 0.93 0.76 1ithB1 LEU 2 HD23 -0.13 0.01 -0.03 -0.04 0.89 0.69 1ithB1 THR 3 H -0.04 0.11 0.16 -0.55 8.28 7.96 1ithB1 THR 3 HA -0.03 0.25 0.76 -0.75 4.39 4.61 1ithB1 THR 3 HB -0.02 0.14 0.00 -0.04 4.32 4.40 1ithB1 THR 3 HG23 -0.02 -0.06 0.02 -0.04 1.22 1.11 1ithB1 ALA 4 H -0.03 0.22 0.17 -0.55 8.40 8.22 1ithB1 ALA 4 HA -0.04 0.14 0.40 -0.75 4.34 4.09 1ithB1 ALA 4 HB3 -0.03 0.04 0.10 -0.04 1.41 1.49 1ithB1 ALA 5 H -0.02 0.09 -0.16 -0.55 8.40 7.76 1ithB1 ALA 5 HA -0.01 0.15 0.49 -0.75 4.34 4.22 1ithB1 ALA 5 HB3 -0.01 0.03 0.04 -0.04 1.41 1.42 1ithB1 GLN 6 H -0.04 0.09 -0.24 -0.55 8.47 7.74 1ithB1 GLN 6 HA -0.04 0.06 0.44 -0.75 4.36 4.06 1ithB1 GLN 6 HB2 -0.06 0.04 0.23 -0.04 2.15 2.32 1ithB1 GLN 6 HB3 -0.10 0.10 0.09 -0.04 2.02 2.07 1ithB1 GLN 6 HG2 -0.04 0.03 0.08 -0.04 2.40 2.43 1ithB1 GLN 6 HG3 -0.03 -0.09 0.03 -0.04 2.39 2.27 1ithB1 GLN 6 HE21 -0.02 0.25 0.09 -0.04 6.97 7.25 1ithB1 GLN 6 HE22 -0.01 -0.06 -0.01 -0.04 7.69 7.57 1ithB1 ILE 7 H -0.07 0.44 -0.11 -0.55 8.25 7.96 1ithB1 ILE 7 HA -0.14 0.03 0.19 -0.75 4.18 3.50 1ithB1 ILE 7 HB -0.06 0.04 0.12 -0.04 1.89 1.94 1ithB1 ILE 7 HG12 -0.13 0.00 -0.08 -0.04 1.49 1.25 1ithB1 ILE 7 HG13 -0.10 0.02 -0.02 -0.04 1.21 1.07 1ithB1 ILE 7 HG23 -0.08 0.00 -0.11 -0.04 0.93 0.70 1ithB1 ILE 7 HD13 -0.07 -0.01 -0.24 -0.04 0.88 0.52 1ithB1 LYS 8 H -0.04 0.23 -0.63 -0.55 8.42 7.42 1ithB1 LYS 8 HA -0.01 0.03 0.14 -0.75 4.32 3.72 1ithB1 LYS 8 HB2 -0.01 0.11 0.18 -0.04 1.87 2.11 1ithB1 LYS 8 HB3 0.00 0.03 0.04 -0.04 1.79 1.82 1ithB1 LYS 8 HG2 0.00 -0.04 0.07 -0.04 1.46 1.45 1ithB1 LYS 8 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 1ithB1 LYS 8 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 1ithB1 LYS 8 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 1ithB1 LYS 8 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 1ithB1 LYS 8 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1ithB1 ALA 9 H -0.01 0.53 -0.07 -0.55 8.40 8.30 1ithB1 ALA 9 HA 0.07 -0.01 0.39 -0.75 4.34 4.03 1ithB1 ALA 9 HB3 0.02 0.00 0.11 -0.04 1.41 1.51 1ithB1 ILE 10 H -0.05 0.54 -0.05 -0.55 8.25 8.14 1ithB1 ILE 10 HA 0.21 -0.03 0.21 -0.75 4.18 3.82 1ithB1 ILE 10 HB -0.22 0.15 0.05 -0.04 1.89 1.82 1ithB1 ILE 10 HG12 -0.89 -0.02 -0.09 -0.04 1.49 0.45 1ithB1 ILE 10 HG13 -0.26 -0.02 -0.00 -0.04 1.21 0.89 1ithB1 ILE 10 HG23 -0.37 -0.01 -0.13 -0.04 0.93 0.39 1ithB1 ILE 10 HD13 -0.67 0.03 -0.21 -0.04 0.88 -0.02 1ithB1 GLN 11 H 0.03 0.48 -0.26 -0.55 8.47 8.17 1ithB1 GLN 11 HA 0.14 0.03 0.49 -0.75 4.36 4.27 1ithB1 GLN 11 HB2 0.01 0.08 0.12 -0.04 2.15 2.33 1ithB1 GLN 11 HB3 0.03 -0.06 0.00 -0.04 2.02 1.95 1ithB1 GLN 11 HG2 -0.08 -0.02 -0.06 -0.04 2.40 2.20 1ithB1 GLN 11 HG3 -0.08 0.08 0.05 -0.04 2.39 2.39 1ithB1 GLN 11 HE21 -0.06 -0.03 -0.01 -0.04 6.97 6.82 1ithB1 GLN 11 HE22 -0.09 0.13 0.01 -0.04 7.69 7.69 1ithB1 ASP 12 H 0.12 0.70 0.04 -0.55 8.40 8.71 1ithB1 ASP 12 HA 0.12 0.02 0.45 -0.75 4.63 4.47 1ithB1 ASP 12 HB2 0.11 0.12 0.24 -0.04 2.71 3.14 1ithB1 ASP 12 HB3 0.11 -0.05 0.04 -0.04 2.70 2.75 1ithB1 HIS 13 H 0.28 0.64 0.04 -0.55 8.41 8.83 1ithB1 HIS 13 HA 0.12 0.04 0.46 -0.75 4.63 4.49 1ithB1 HIS 13 HB2 0.18 -0.07 0.09 -0.04 3.26 3.41 1ithB1 HIS 13 HB3 0.29 0.10 0.02 -0.04 3.20 3.57 1ithB1 HIS 13 HD2 0.09 0.01 0.03 -0.04 6.97 7.06 1ithB1 HIS 13 HE1 -0.48 -0.03 -0.11 -0.04 7.75 7.09 1ithB1 TRP 14 H 0.44 0.39 -0.37 -0.55 7.97 7.88 1ithB1 TRP 14 HA -0.08 -0.03 0.46 -0.75 4.62 4.21 1ithB1 TRP 14 HB2 0.22 0.19 0.17 -0.04 3.23 3.76 1ithB1 TRP 14 HB3 0.12 0.11 0.20 -0.04 3.23 3.62 1ithB1 TRP 14 HD1 0.07 0.03 -0.12 -0.04 7.22 7.16 1ithB1 TRP 14 HE1 0.04 0.00 -0.02 -0.04 10.20 10.18 1ithB1 TRP 14 HE3 0.52 0.04 -0.05 -0.04 7.59 8.06 1ithB1 TRP 14 HZ2 0.07 0.05 -0.11 -0.04 7.44 7.41 1ithB1 TRP 14 HZ3 0.41 -0.00 -0.10 -0.04 7.13 7.40 1ithB1 TRP 14 HH2 0.14 -0.01 -0.13 -0.04 7.19 7.15 1ithB1 PHE 15 H 0.39 0.61 0.01 -0.55 8.34 8.80 1ithB1 PHE 15 HA 0.08 -0.06 0.29 -0.75 4.62 4.18 1ithB1 PHE 15 HB2 0.10 0.03 0.16 -0.04 3.15 3.40 1ithB1 PHE 15 HB3 0.05 0.07 0.14 -0.04 3.06 3.29 1ithB1 PHE 15 HD2 0.05 0.01 -0.08 -0.04 7.28 7.21 1ithB1 PHE 15 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 1ithB1 PHE 15 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 1ithB1 LEU 16 H 0.12 0.50 -0.17 -0.55 8.37 8.28 1ithB1 LEU 16 HA -0.01 0.01 0.44 -0.75 4.35 4.04 1ithB1 LEU 16 HB2 0.06 0.28 0.20 -0.04 1.64 2.15 1ithB1 LEU 16 HB3 -0.05 0.05 0.05 -0.04 1.64 1.64 1ithB1 LEU 16 HG 0.07 -0.05 -0.00 -0.04 1.64 1.62 1ithB1 LEU 16 HD13 0.02 -0.00 0.00 -0.04 0.93 0.90 1ithB1 LEU 16 HD23 0.13 -0.01 0.01 -0.04 0.89 0.98 1ithB1 ASN 17 H -0.32 0.48 0.01 -0.55 8.53 8.15 1ithB1 ASN 17 HA -0.17 0.20 0.92 -0.75 4.76 4.96 1ithB1 ASN 17 HB2 -0.80 0.07 0.09 -0.04 2.88 2.20 1ithB1 ASN 17 HB3 -0.17 -0.04 0.05 -0.04 2.79 2.58 1ithB1 ASN 17 HD21 0.04 -0.03 -0.02 -0.04 7.03 6.98 1ithB1 ASN 17 HD22 -0.34 -0.03 0.05 -0.04 7.74 7.39 1ithB1 ILE 18 H -0.46 0.49 0.10 -0.55 8.25 7.84 1ithB1 ILE 18 HA -0.66 0.22 0.81 -0.75 4.18 3.80 1ithB1 ILE 18 HB -1.39 -0.00 0.19 -0.04 1.89 0.65 1ithB1 ILE 18 HG12 -0.79 0.11 -0.08 -0.04 1.49 0.68 1ithB1 ILE 18 HG13 -1.09 -0.04 -0.08 -0.04 1.21 -0.04 1ithB1 ILE 18 HG23 -1.42 -0.02 -0.15 -0.04 0.93 -0.70 1ithB1 ILE 18 HD13 -1.15 0.03 -0.21 -0.04 0.88 -0.48 1ithB1 LYS 19 H -0.54 0.62 0.14 -0.55 8.42 8.08 1ithB1 LYS 19 HA -0.28 -0.03 0.26 -0.75 4.32 3.52 1ithB1 LYS 19 HB2 0.07 -0.04 -0.02 -0.04 1.87 1.84 1ithB1 LYS 19 HB3 -0.25 0.17 0.06 -0.04 1.79 1.72 1ithB1 LYS 19 HG2 0.03 0.00 -0.03 -0.04 1.46 1.42 1ithB1 LYS 19 HG3 -0.09 0.01 -0.14 -0.04 1.46 1.20 1ithB1 LYS 19 HD2 0.09 -0.04 0.07 -0.04 1.69 1.76 1ithB1 LYS 19 HD3 0.33 -0.01 0.00 -0.04 1.68 1.95 1ithB1 LYS 19 HE2 0.11 0.02 -0.01 -0.04 2.99 3.06 1ithB1 LYS 19 HE3 0.09 -0.01 0.00 -0.04 2.99 3.03 1ithB1 GLY 20 H -0.28 0.18 -0.59 -0.55 8.43 7.20 1ithB1 GLY 20 HA2 -0.16 0.07 0.44 -0.51 4.01 3.85 1ithB1 GLY 20 HA3 -0.18 0.06 0.22 -0.51 4.01 3.60 1ithB1 CYS 21 H -0.23 0.66 -0.37 -0.55 8.50 8.01 1ithB1 CYS 21 HA -0.08 0.05 0.64 -0.75 4.58 4.43 1ithB1 CYS 21 HB2 -0.03 -0.12 0.14 -0.04 2.97 2.92 1ithB1 CYS 21 HB3 -0.06 0.09 -0.17 -0.04 2.97 2.79 1ithB1 LEU 22 H -0.13 0.27 -0.08 -0.55 8.37 7.89 1ithB1 LEU 22 HA -0.28 0.11 0.25 -0.75 4.35 3.67 1ithB1 LEU 22 HB2 -0.06 -0.01 0.10 -0.04 1.64 1.63 1ithB1 LEU 22 HB3 -0.05 -0.03 -0.02 -0.04 1.64 1.50 1ithB1 LEU 22 HG -0.15 0.14 0.00 -0.04 1.64 1.60 1ithB1 LEU 22 HD13 0.04 -0.00 -0.01 -0.04 0.93 0.92 1ithB1 LEU 22 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.66 1ithB1 GLN 23 H -0.06 0.11 -0.20 -0.55 8.47 7.77 1ithB1 GLN 23 HA -0.04 0.04 0.18 -0.75 4.36 3.79 1ithB1 GLN 23 HB2 -0.03 0.02 0.07 -0.04 2.15 2.17 1ithB1 GLN 23 HB3 -0.02 0.01 0.06 -0.04 2.02 2.02 1ithB1 GLN 23 HG2 -0.01 0.04 -0.03 -0.04 2.40 2.35 1ithB1 GLN 23 HG3 -0.01 0.01 -0.15 -0.04 2.39 2.20 1ithB1 GLN 23 HE21 -0.09 0.23 0.14 -0.04 6.97 7.20 1ithB1 GLN 23 HE22 -0.04 -0.10 0.03 -0.04 7.69 7.54 1ithB1 ALA 24 H -0.03 0.11 -0.19 -0.55 8.40 7.75 1ithB1 ALA 24 HA 0.07 0.01 0.36 -0.75 4.34 4.02 1ithB1 ALA 24 HB3 0.12 0.06 0.10 -0.04 1.41 1.65 1ithB1 ALA 25 H -0.23 0.42 -0.20 -0.55 8.40 7.85 1ithB1 ALA 25 HA -0.42 0.03 0.30 -0.75 4.34 3.49 1ithB1 ALA 25 HB3 -0.70 0.03 0.05 -0.04 1.41 0.75 1ithB1 ALA 26 H -0.09 0.69 -0.02 -0.55 8.40 8.43 1ithB1 ALA 26 HA 0.04 -0.02 0.36 -0.75 4.34 3.97 1ithB1 ALA 26 HB3 -0.01 -0.00 -0.07 -0.04 1.41 1.28 1ithB1 ASP 27 H 0.04 0.63 -0.09 -0.55 8.40 8.43 1ithB1 ASP 27 HA 0.13 -0.02 0.30 -0.75 4.63 4.29 1ithB1 ASP 27 HB2 0.12 0.12 0.11 -0.04 2.71 3.02 1ithB1 ASP 27 HB3 0.26 -0.07 -0.00 -0.04 2.70 2.85 1ithB1 SER 28 H 0.18 0.53 -0.10 -0.55 8.46 8.52 1ithB1 SER 28 HA 0.24 -0.01 0.42 -0.75 4.49 4.38 1ithB1 SER 28 HB2 0.34 0.11 0.08 -0.04 3.95 4.45 1ithB1 SER 28 HB3 0.21 -0.05 0.01 -0.04 3.93 4.06 1ithB1 ILE 29 H 0.12 0.61 -0.15 -0.55 8.25 8.28 1ithB1 ILE 29 HA 0.02 -0.01 0.37 -0.75 4.18 3.80 1ithB1 ILE 29 HB 0.02 0.13 0.15 -0.04 1.89 2.15 1ithB1 ILE 29 HG12 -0.16 -0.09 -0.03 -0.04 1.49 1.16 1ithB1 ILE 29 HG13 0.04 0.14 0.02 -0.04 1.21 1.38 1ithB1 ILE 29 HG23 -0.25 -0.02 -0.15 -0.04 0.93 0.47 1ithB1 ILE 29 HD13 -0.01 -0.03 -0.13 -0.04 0.88 0.67 1ithB1 PHE 30 H 0.26 0.54 -0.08 -0.55 8.34 8.52 1ithB1 PHE 30 HA 0.14 0.05 0.49 -0.75 4.62 4.55 1ithB1 PHE 30 HB2 -0.03 0.14 0.13 -0.04 3.15 3.35 1ithB1 PHE 30 HB3 0.16 -0.02 -0.06 -0.04 3.06 3.11 1ithB1 PHE 30 HD2 0.04 0.02 -0.01 -0.04 7.28 7.29 1ithB1 PHE 30 HE2 0.00 -0.00 -0.06 -0.04 7.38 7.28 1ithB1 PHE 30 HZ -0.09 0.00 -0.07 -0.04 7.32 7.12 1ithB1 PHE 31 H 0.47 0.71 -0.07 -0.55 8.34 8.90 1ithB1 PHE 31 HA 0.17 -0.03 0.34 -0.75 4.62 4.35 1ithB1 PHE 31 HB2 0.15 0.13 0.09 -0.04 3.15 3.48 1ithB1 PHE 31 HB3 0.10 0.04 0.09 -0.04 3.06 3.26 1ithB1 PHE 31 HD2 -0.05 0.00 -0.09 -0.04 7.28 7.10 1ithB1 PHE 31 HE2 -0.03 0.19 -0.04 -0.04 7.38 7.45 1ithB1 PHE 31 HZ 0.02 -0.07 -0.17 -0.04 7.32 7.07 1ithB1 LYS 32 H 0.23 0.59 -0.22 -0.55 8.42 8.46 1ithB1 LYS 32 HA 0.06 -0.02 0.34 -0.75 4.32 3.95 1ithB1 LYS 32 HB2 0.12 0.02 0.11 -0.04 1.87 2.07 1ithB1 LYS 32 HB3 0.08 0.16 0.14 -0.04 1.79 2.12 1ithB1 LYS 32 HG2 0.03 -0.02 -0.01 -0.04 1.46 1.41 1ithB1 LYS 32 HG3 0.02 -0.01 -0.13 -0.04 1.46 1.30 1ithB1 LYS 32 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1ithB1 LYS 32 HD3 0.07 -0.00 0.01 -0.04 1.68 1.72 1ithB1 LYS 32 HE2 0.04 -0.02 -0.05 -0.04 2.99 2.92 1ithB1 LYS 32 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 1ithB1 TYR 33 H 0.16 0.44 -0.18 -0.55 8.29 8.17 1ithB1 TYR 33 HA 0.04 0.01 0.40 -0.75 4.56 4.27 1ithB1 TYR 33 HB2 -0.12 0.02 0.11 -0.04 3.06 3.02 1ithB1 TYR 33 HB3 -0.00 0.11 0.18 -0.04 2.98 3.23 1ithB1 TYR 33 HD2 0.23 0.06 -0.23 -0.04 7.15 7.18 1ithB1 TYR 33 HE2 0.17 -0.03 -0.10 -0.04 6.85 6.85 1ithB1 LEU 34 H 0.15 0.64 -0.12 -0.55 8.37 8.49 1ithB1 LEU 34 HA 0.05 0.07 0.16 -0.75 4.35 3.87 1ithB1 LEU 34 HB2 -0.01 0.06 0.06 -0.04 1.64 1.71 1ithB1 LEU 34 HB3 0.03 -0.05 0.00 -0.04 1.64 1.58 1ithB1 LEU 34 HG 0.58 0.01 -0.09 -0.04 1.64 2.11 1ithB1 LEU 34 HD13 0.25 -0.02 -0.11 -0.04 0.93 1.01 1ithB1 LEU 34 HD23 0.39 0.02 -0.15 -0.04 0.89 1.11 1ithB1 THR 35 H -0.24 0.55 -0.14 -0.55 8.28 7.89 1ithB1 THR 35 HA -0.20 0.02 0.45 -0.75 4.39 3.90 1ithB1 THR 35 HB -0.28 -0.09 0.06 -0.04 4.32 3.97 1ithB1 THR 35 HG23 -0.19 0.16 0.06 -0.04 1.22 1.20 1ithB1 ALA 36 H -0.24 0.39 -0.31 -0.55 8.40 7.69 1ithB1 ALA 36 HA -0.32 0.03 0.61 -0.75 4.34 3.91 1ithB1 ALA 36 HB3 -0.57 0.00 0.09 -0.04 1.41 0.89 1ithB1 TYR 37 H -0.33 0.50 -0.16 -0.55 8.29 7.75 1ithB1 TYR 37 HA -0.12 0.09 0.74 -0.75 4.56 4.52 1ithB1 TYR 37 HB2 -0.72 0.10 0.09 -0.04 3.06 2.48 1ithB1 TYR 37 HB3 -0.16 -0.15 0.12 -0.04 2.98 2.75 1ithB1 TYR 37 HD2 -0.66 0.01 0.00 -0.04 7.15 6.46 1ithB1 TYR 37 HE2 -0.05 -0.00 -0.03 -0.04 6.85 6.72 1ithB1 PRO 38 HA -0.00 0.13 0.47 -0.51 4.44 4.53 1ithB1 PRO 38 HB2 -0.02 -0.03 0.03 -0.04 2.28 2.22 1ithB1 PRO 38 HB3 -0.05 0.08 0.13 -0.04 2.02 2.14 1ithB1 PRO 38 HG2 -0.02 -0.15 0.10 -0.04 2.03 1.92 1ithB1 PRO 38 HG3 -0.04 0.06 0.06 -0.04 2.03 2.06 1ithB1 PRO 38 HD2 -0.10 0.21 -0.25 -0.04 3.68 3.50 1ithB1 PRO 38 HD3 -0.12 0.36 -0.29 -0.04 3.65 3.56 1ithB1 GLY 39 H 0.02 0.15 -0.12 -0.55 8.43 7.93 1ithB1 GLY 39 HA2 -0.01 0.06 0.38 -0.51 4.01 3.93 1ithB1 GLY 39 HA3 -0.00 0.04 0.29 -0.51 4.01 3.84 1ithB1 ASP 40 H 0.12 0.34 -0.33 -0.55 8.40 7.99 1ithB1 ASP 40 HA -0.12 0.02 0.28 -0.75 4.63 4.05 1ithB1 ASP 40 HB2 0.38 0.26 0.08 -0.04 2.71 3.39 1ithB1 ASP 40 HB3 0.69 -0.05 0.08 -0.04 2.70 3.38 1ithB1 LEU 41 H 0.12 0.58 -0.53 -0.55 8.37 7.99 1ithB1 LEU 41 HA 0.38 -0.03 0.40 -0.75 4.35 4.34 1ithB1 LEU 41 HB2 0.12 0.03 0.17 -0.04 1.64 1.91 1ithB1 LEU 41 HB3 0.06 0.09 0.16 -0.04 1.64 1.91 1ithB1 LEU 41 HG 0.07 -0.05 -0.00 -0.04 1.64 1.61 1ithB1 LEU 41 HD13 0.18 -0.02 -0.01 -0.04 0.93 1.04 1ithB1 LEU 41 HD23 0.03 0.03 0.01 -0.04 0.89 0.92 1ithB1 ALA 42 H -0.07 0.58 -0.11 -0.55 8.40 8.26 1ithB1 ALA 42 HA -0.09 0.02 0.20 -0.75 4.34 3.71 1ithB1 ALA 42 HB3 -0.18 0.00 0.10 -0.04 1.41 1.29 1ithB1 PHE 43 H -0.13 0.48 -0.46 -0.55 8.34 7.68 1ithB1 PHE 43 HA -0.32 0.09 0.45 -0.75 4.62 4.09 1ithB1 PHE 43 HB2 -0.72 0.06 0.06 -0.04 3.15 2.51 1ithB1 PHE 43 HB3 -0.49 -0.05 0.09 -0.04 3.06 2.56 1ithB1 PHE 43 HD2 -0.10 0.14 0.07 -0.04 7.28 7.35 1ithB1 PHE 43 HE2 0.03 0.01 -0.02 -0.04 7.38 7.36 1ithB1 PHE 43 HZ 0.04 -0.02 -0.05 -0.04 7.32 7.25 1ithB1 PHE 44 H -0.08 0.59 -0.22 -0.55 8.34 8.08 1ithB1 PHE 44 HA -0.36 0.09 0.56 -0.75 4.62 4.15 1ithB1 PHE 44 HB2 -0.85 0.14 0.16 -0.04 3.15 2.56 1ithB1 PHE 44 HB3 -1.44 -0.12 0.01 -0.04 3.06 1.47 1ithB1 PHE 44 HD2 -0.05 0.06 0.02 -0.04 7.28 7.27 1ithB1 PHE 44 HE2 0.07 0.01 -0.10 -0.04 7.38 7.33 1ithB1 PHE 44 HZ 0.02 -0.02 -0.08 -0.04 7.32 7.20 1ithB1 HIS 45 H -0.53 0.38 0.10 -0.55 8.41 7.82 1ithB1 HIS 45 HA -0.06 0.06 0.18 -0.75 4.63 4.06 1ithB1 HIS 45 HB2 -0.03 -0.04 0.11 -0.04 3.26 3.27 1ithB1 HIS 45 HB3 -0.03 -0.01 0.04 -0.04 3.20 3.17 1ithB1 HIS 45 HD2 -0.04 -0.05 0.01 -0.04 6.97 6.84 1ithB1 HIS 45 HE1 -0.02 0.01 0.09 -0.04 7.75 7.79 1ithB1 LYS 46 H -0.01 0.09 -0.18 -0.55 8.42 7.77 1ithB1 LYS 46 HA 0.09 0.07 0.43 -0.75 4.32 4.15 1ithB1 LYS 46 HB2 0.13 -0.00 -0.01 -0.04 1.87 1.94 1ithB1 LYS 46 HB3 0.25 -0.03 -0.01 -0.04 1.79 1.96 1ithB1 LYS 46 HG2 0.11 0.01 0.01 -0.04 1.46 1.56 1ithB1 LYS 46 HG3 0.09 0.01 0.05 -0.04 1.46 1.57 1ithB1 LYS 46 HD2 0.07 0.00 -0.01 -0.04 1.69 1.71 1ithB1 LYS 46 HD3 0.07 -0.03 0.03 -0.04 1.68 1.71 1ithB1 LYS 46 HE2 0.05 -0.00 0.00 -0.04 2.99 3.00 1ithB1 LYS 46 HE3 0.05 0.02 0.00 -0.04 2.99 3.01 1ithB1 PHE 47 H -0.33 0.64 -0.22 -0.55 8.34 7.88 1ithB1 PHE 47 HA 0.03 0.09 0.31 -0.75 4.62 4.29 1ithB1 PHE 47 HB2 0.01 -0.06 0.19 -0.04 3.15 3.25 1ithB1 PHE 47 HB3 0.03 0.02 -0.01 -0.04 3.06 3.06 1ithB1 PHE 47 HD2 0.02 -0.02 -0.28 -0.04 7.28 6.96 1ithB1 PHE 47 HE2 -0.17 0.02 -0.09 -0.04 7.38 7.09 1ithB1 PHE 47 HZ -0.89 0.00 -0.06 -0.04 7.32 6.33 1ithB1 SER 48 H -0.09 0.30 0.02 -0.55 8.46 8.15 1ithB1 SER 48 HA -0.01 0.10 0.32 -0.75 4.49 4.15 1ithB1 SER 48 HB2 -0.04 -0.06 -0.08 -0.04 3.95 3.73 1ithB1 SER 48 HB3 -0.12 0.11 -0.18 -0.04 3.93 3.70 1ithB1 SER 49 H 0.04 0.04 -0.53 -0.55 8.46 7.47 1ithB1 SER 49 HA 0.01 0.22 0.86 -0.75 4.49 4.82 1ithB1 SER 49 HB2 0.01 -0.02 0.08 -0.04 3.95 3.98 1ithB1 SER 49 HB3 0.02 -0.00 -0.08 -0.04 3.93 3.83 1ithB1 VAL 50 H 0.06 0.36 -0.17 -0.55 8.24 7.94 1ithB1 VAL 50 HA -0.03 0.09 0.63 -0.75 4.13 4.06 1ithB1 VAL 50 HB 0.06 0.10 0.06 -0.04 2.12 2.30 1ithB1 VAL 50 HG13 -0.08 0.03 -0.13 -0.04 0.97 0.75 1ithB1 VAL 50 HG23 0.08 -0.05 0.02 -0.04 0.95 0.96 1ithB1 PRO 51 HA -0.12 0.13 0.57 -0.51 4.44 4.52 1ithB1 PRO 51 HB2 -0.62 -0.05 0.03 -0.04 2.28 1.59 1ithB1 PRO 51 HB3 -0.16 0.11 0.07 -0.04 2.02 2.00 1ithB1 PRO 51 HG2 -0.88 -0.14 0.03 -0.04 2.03 1.00 1ithB1 PRO 51 HG3 -0.35 0.09 0.05 -0.04 2.03 1.78 1ithB1 PRO 51 HD2 -0.18 0.04 0.21 -0.04 3.68 3.72 1ithB1 PRO 51 HD3 -0.11 0.26 0.18 -0.04 3.65 3.94 1ithB1 LEU 52 H -0.07 0.19 0.12 -0.55 8.37 8.06 1ithB1 LEU 52 HA -0.04 0.10 0.27 -0.75 4.35 3.93 1ithB1 LEU 52 HB2 0.07 -0.05 0.15 -0.04 1.64 1.77 1ithB1 LEU 52 HB3 0.03 0.04 0.00 -0.04 1.64 1.67 1ithB1 LEU 52 HG -0.04 -0.00 0.09 -0.04 1.64 1.65 1ithB1 LEU 52 HD13 -0.15 0.03 -0.03 -0.04 0.93 0.74 1ithB1 LEU 52 HD23 -0.14 0.02 -0.03 -0.04 0.89 0.70 1ithB1 TYR 53 H 0.05 0.09 -0.18 -0.55 8.29 7.70 1ithB1 TYR 53 HA 0.10 0.08 0.33 -0.75 4.56 4.31 1ithB1 TYR 53 HB2 0.00 0.03 0.07 -0.04 3.06 3.12 1ithB1 TYR 53 HB3 0.05 0.01 0.07 -0.04 2.98 3.07 1ithB1 TYR 53 HD2 0.02 -0.00 -0.10 -0.04 7.15 7.02 1ithB1 TYR 53 HE2 0.01 0.02 -0.03 -0.04 6.85 6.81 1ithB1 GLY 54 H -0.37 0.64 -0.31 -0.55 8.43 7.84 1ithB1 GLY 54 HA2 -0.05 0.14 0.78 -0.51 4.01 4.38 1ithB1 GLY 54 HA3 -0.16 0.02 0.31 -0.51 4.01 3.68 1ithB1 LEU 55 H -0.10 0.53 -0.15 -0.55 8.37 8.10 1ithB1 LEU 55 HA -0.29 0.02 0.26 -0.75 4.35 3.59 1ithB1 LEU 55 HB2 -0.32 0.07 0.11 -0.04 1.64 1.46 1ithB1 LEU 55 HB3 -1.48 -0.05 -0.01 -0.04 1.64 0.06 1ithB1 LEU 55 HG -0.13 0.08 -0.08 -0.04 1.64 1.47 1ithB1 LEU 55 HD13 -0.11 0.01 -0.03 -0.04 0.93 0.75 1ithB1 LEU 55 HD23 -0.14 -0.00 -0.06 -0.04 0.89 0.64 1ithB1 ARG 56 H -0.20 0.22 -0.12 -0.55 8.46 7.81 1ithB1 ARG 56 HA -0.02 0.04 0.28 -0.75 4.34 3.90 1ithB1 ARG 56 HB2 -0.14 0.05 -0.03 -0.04 1.90 1.74 1ithB1 ARG 56 HB3 -0.08 0.01 0.02 -0.04 1.80 1.72 1ithB1 ARG 56 HG2 -0.12 -0.01 -0.03 -0.04 1.67 1.46 1ithB1 ARG 56 HG3 -0.44 0.03 0.01 -0.04 1.67 1.23 1ithB1 ARG 56 HD2 -0.26 0.02 -0.03 -0.04 3.22 2.91 1ithB1 ARG 56 HD3 -0.13 -0.01 -0.04 -0.04 3.22 3.01 1ithB1 SER 57 H -0.09 0.18 -0.71 -0.55 8.46 7.29 1ithB1 SER 57 HA -0.02 0.08 0.59 -0.75 4.49 4.38 1ithB1 SER 57 HB2 -0.03 -0.03 -0.06 -0.04 3.95 3.79 1ithB1 SER 57 HB3 -0.04 0.14 0.01 -0.04 3.93 3.99 1ithB1 ASN 58 H -0.08 0.32 -0.05 -0.55 8.53 8.17 1ithB1 ASN 58 HA -0.02 0.13 0.64 -0.75 4.76 4.75 1ithB1 ASN 58 HB2 -0.08 0.19 0.13 -0.04 2.88 3.08 1ithB1 ASN 58 HB3 -0.13 0.05 0.31 -0.04 2.79 2.98 1ithB1 ASN 58 HD21 0.04 0.03 0.06 -0.04 7.03 7.12 1ithB1 ASN 58 HD22 -0.01 0.06 0.04 -0.04 7.74 7.78 1ithB1 PRO 59 HA -0.01 0.04 0.49 -0.51 4.44 4.44 1ithB1 PRO 59 HB2 0.00 0.02 0.02 -0.04 2.28 2.29 1ithB1 PRO 59 HB3 -0.00 0.06 0.13 -0.04 2.02 2.17 1ithB1 PRO 59 HG2 0.01 -0.02 0.12 -0.04 2.03 2.11 1ithB1 PRO 59 HG3 0.00 0.07 0.11 -0.04 2.03 2.18 1ithB1 PRO 59 HD2 -0.01 0.10 0.37 -0.04 3.68 4.10 1ithB1 PRO 59 HD3 -0.01 0.27 0.24 -0.04 3.65 4.11 1ithB1 ALA 60 H -0.01 0.16 -0.24 -0.55 8.40 7.76 1ithB1 ALA 60 HA 0.03 0.10 0.36 -0.75 4.34 4.07 1ithB1 ALA 60 HB3 0.17 0.02 0.03 -0.04 1.41 1.58 1ithB1 TYR 61 H -0.16 0.25 -0.21 -0.55 8.29 7.62 1ithB1 TYR 61 HA -1.16 0.05 0.42 -0.75 4.56 3.12 1ithB1 TYR 61 HB2 -0.80 -0.04 0.11 -0.04 3.06 2.28 1ithB1 TYR 61 HB3 -0.34 0.37 0.21 -0.04 2.98 3.18 1ithB1 TYR 61 HD2 -0.55 0.06 -0.13 -0.04 7.15 6.49 1ithB1 TYR 61 HE2 -0.04 -0.01 -0.10 -0.04 6.85 6.66 1ithB1 LYS 62 H -0.05 0.39 -0.14 -0.55 8.42 8.06 1ithB1 LYS 62 HA -0.15 0.00 0.29 -0.75 4.32 3.70 1ithB1 LYS 62 HB2 -0.03 0.03 0.08 -0.04 1.87 1.92 1ithB1 LYS 62 HB3 -0.03 -0.04 -0.04 -0.04 1.79 1.64 1ithB1 LYS 62 HG2 0.06 -0.06 -0.05 -0.04 1.46 1.36 1ithB1 LYS 62 HG3 0.09 0.17 -0.11 -0.04 1.46 1.57 1ithB1 LYS 62 HD2 0.02 0.12 -0.30 -0.04 1.69 1.49 1ithB1 LYS 62 HD3 0.00 -0.07 -0.14 -0.04 1.68 1.43 1ithB1 LYS 62 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1ithB1 LYS 62 HE3 0.00 -0.12 -0.05 -0.04 2.99 2.79 1ithB1 ALA 63 H -0.07 0.56 -0.20 -0.55 8.40 8.13 1ithB1 ALA 63 HA -0.04 0.02 0.44 -0.75 4.34 4.01 1ithB1 ALA 63 HB3 -0.01 0.03 0.08 -0.04 1.41 1.46 1ithB1 GLN 64 H -0.14 0.38 -0.32 -0.55 8.47 7.84 1ithB1 GLN 64 HA -0.03 0.03 0.37 -0.75 4.36 3.97 1ithB1 GLN 64 HB2 0.08 0.13 0.14 -0.04 2.15 2.45 1ithB1 GLN 64 HB3 -0.31 0.07 0.14 -0.04 2.02 1.88 1ithB1 GLN 64 HG2 0.24 -0.00 -0.03 -0.04 2.40 2.56 1ithB1 GLN 64 HG3 -0.12 -0.03 -0.13 -0.04 2.39 2.06 1ithB1 GLN 64 HE21 0.04 0.02 -0.02 -0.04 6.97 6.96 1ithB1 GLN 64 HE22 0.07 -0.01 -0.04 -0.04 7.69 7.68 1ithB1 THR 65 H -0.43 0.69 -0.02 -0.55 8.28 7.97 1ithB1 THR 65 HA -0.18 0.01 0.42 -0.75 4.39 3.89 1ithB1 THR 65 HB -0.12 -0.08 -0.25 -0.04 4.32 3.83 1ithB1 THR 65 HG23 -0.77 0.01 -0.05 -0.04 1.22 0.37 1ithB1 LEU 66 H -0.11 0.60 -0.19 -0.55 8.37 8.13 1ithB1 LEU 66 HA -0.01 -0.04 0.51 -0.75 4.35 4.06 1ithB1 LEU 66 HB2 -0.04 0.05 0.10 -0.04 1.64 1.71 1ithB1 LEU 66 HB3 -0.02 0.13 0.06 -0.04 1.64 1.77 1ithB1 LEU 66 HG 0.01 0.01 -0.14 -0.04 1.64 1.48 1ithB1 LEU 66 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.82 1ithB1 LEU 66 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 1ithB1 THR 67 H -0.02 0.58 -0.19 -0.55 8.28 8.09 1ithB1 THR 67 HA 0.05 -0.02 0.48 -0.75 4.39 4.15 1ithB1 THR 67 HB 0.01 0.17 0.20 -0.04 4.32 4.66 1ithB1 THR 67 HG23 0.04 -0.02 -0.09 -0.04 1.22 1.10 1ithB1 VAL 68 H 0.03 0.46 -0.16 -0.55 8.24 8.01 1ithB1 VAL 68 HA 0.15 0.04 0.36 -0.75 4.13 3.93 1ithB1 VAL 68 HB 0.10 0.08 0.11 -0.04 2.12 2.37 1ithB1 VAL 68 HG13 0.31 0.05 0.05 -0.04 0.97 1.34 1ithB1 VAL 68 HG23 0.22 -0.02 -0.03 -0.04 0.95 1.08 1ithB1 ILE 69 H 0.10 0.70 0.01 -0.55 8.25 8.51 1ithB1 ILE 69 HA 0.24 -0.05 0.16 -0.75 4.18 3.78 1ithB1 ILE 69 HB 0.08 0.11 0.14 -0.04 1.89 2.17 1ithB1 ILE 69 HG12 -0.06 0.07 0.01 -0.04 1.49 1.47 1ithB1 ILE 69 HG13 0.16 -0.05 -0.03 -0.04 1.21 1.25 1ithB1 ILE 69 HG23 0.04 0.02 -0.06 -0.04 0.93 0.90 1ithB1 ILE 69 HD13 0.14 -0.01 -0.08 -0.04 0.88 0.89 1ithB1 ASN 70 H 0.13 0.50 -0.41 -0.55 8.53 8.20 1ithB1 ASN 70 HA 0.14 -0.04 0.38 -0.75 4.76 4.48 1ithB1 ASN 70 HB2 0.08 0.04 0.11 -0.04 2.88 3.07 1ithB1 ASN 70 HB3 0.11 0.18 0.15 -0.04 2.79 3.20 1ithB1 ASN 70 HD21 0.06 -0.04 -0.02 -0.04 7.03 6.99 1ithB1 ASN 70 HD22 0.06 0.03 -0.03 -0.04 7.74 7.77 1ithB1 TYR 71 H 0.25 0.51 -0.14 -0.55 8.29 8.36 1ithB1 TYR 71 HA 0.07 0.02 0.51 -0.75 4.56 4.40 1ithB1 TYR 71 HB2 0.08 0.07 0.13 -0.04 3.06 3.30 1ithB1 TYR 71 HB3 0.10 0.07 0.13 -0.04 2.98 3.23 1ithB1 TYR 71 HD2 0.08 -0.02 -0.10 -0.04 7.15 7.07 1ithB1 TYR 71 HE2 0.05 0.04 -0.14 -0.04 6.85 6.76 1ithB1 LEU 72 H 0.24 0.60 -0.03 -0.55 8.37 8.63 1ithB1 LEU 72 HA 0.06 -0.01 0.32 -0.75 4.35 3.97 1ithB1 LEU 72 HB2 0.34 0.11 0.03 -0.04 1.64 2.08 1ithB1 LEU 72 HB3 0.16 -0.06 -0.12 -0.04 1.64 1.58 1ithB1 LEU 72 HG 0.21 0.04 -0.08 -0.04 1.64 1.77 1ithB1 LEU 72 HD13 0.25 -0.01 -0.11 -0.04 0.93 1.02 1ithB1 LEU 72 HD23 0.19 -0.01 -0.06 -0.04 0.89 0.96 1ithB1 ASP 73 H 0.22 0.64 -0.29 -0.55 8.40 8.42 1ithB1 ASP 73 HA -0.10 -0.05 0.36 -0.75 4.63 4.08 1ithB1 ASP 73 HB2 0.40 0.08 0.11 -0.04 2.71 3.26 1ithB1 ASP 73 HB3 0.15 0.21 0.18 -0.04 2.70 3.19 1ithB1 LYS 74 H -0.06 0.43 -0.18 -0.55 8.42 8.06 1ithB1 LYS 74 HA -0.09 -0.04 0.27 -0.75 4.32 3.70 1ithB1 LYS 74 HB2 -0.30 0.25 0.22 -0.04 1.87 2.00 1ithB1 LYS 74 HB3 -0.19 -0.07 0.04 -0.04 1.79 1.53 1ithB1 LYS 74 HG2 -0.04 -0.07 0.03 -0.04 1.46 1.34 1ithB1 LYS 74 HG3 -0.02 -0.03 0.09 -0.04 1.46 1.46 1ithB1 LYS 74 HD2 0.04 0.12 -0.00 -0.04 1.69 1.79 1ithB1 LYS 74 HD3 0.00 -0.05 0.01 -0.04 1.68 1.60 1ithB1 LYS 74 HE2 0.02 -0.05 -0.00 -0.04 2.99 2.92 1ithB1 LYS 74 HE3 0.04 -0.00 0.02 -0.04 2.99 3.00 1ithB1 VAL 75 H -0.22 0.41 -0.24 -0.55 8.24 7.64 1ithB1 VAL 75 HA -0.16 -0.02 0.31 -0.75 4.13 3.51 1ithB1 VAL 75 HB -0.09 0.16 0.10 -0.04 2.12 2.25 1ithB1 VAL 75 HG13 -0.04 -0.04 -0.15 -0.04 0.97 0.71 1ithB1 VAL 75 HG23 -0.12 0.02 -0.10 -0.04 0.95 0.70 1ithB1 VAL 76 H -0.32 0.68 -0.07 -0.55 8.24 7.98 1ithB1 VAL 76 HA -0.28 -0.02 0.47 -0.75 4.13 3.54 1ithB1 VAL 76 HB -0.94 0.14 0.18 -0.04 2.12 1.45 1ithB1 VAL 76 HG13 -0.64 -0.03 -0.11 -0.04 0.97 0.15 1ithB1 VAL 76 HG23 -0.58 -0.00 -0.05 -0.04 0.95 0.28 1ithB1 ASP 77 H -0.21 0.66 -0.06 -0.55 8.40 8.24 1ithB1 ASP 77 HA -0.10 -0.01 0.33 -0.75 4.63 4.10 1ithB1 ASP 77 HB2 -0.09 0.16 0.06 -0.04 2.71 2.80 1ithB1 ASP 77 HB3 -0.06 -0.05 0.02 -0.04 2.70 2.57 1ithB1 ALA 78 H -0.14 0.31 -0.88 -0.55 8.40 7.15 1ithB1 ALA 78 HA -0.07 0.12 0.57 -0.75 4.34 4.20 1ithB1 ALA 78 HB3 -0.09 -0.03 -0.06 -0.04 1.41 1.20 1ithB1 LEU 79 H -0.13 0.50 -0.25 -0.55 8.37 7.95 1ithB1 LEU 79 HA -0.11 -0.00 0.36 -0.75 4.35 3.85 1ithB1 LEU 79 HB2 -0.14 0.08 0.11 -0.04 1.64 1.64 1ithB1 LEU 79 HB3 -0.14 -0.10 0.03 -0.04 1.64 1.39 1ithB1 LEU 79 HG -0.21 0.15 0.16 -0.04 1.64 1.70 1ithB1 LEU 79 HD13 -0.31 -0.02 -0.00 -0.04 0.93 0.56 1ithB1 LEU 79 HD23 -0.18 -0.03 -0.03 -0.04 0.89 0.61 1ithB1 GLY 80 H -0.07 0.17 -0.34 -0.55 8.43 7.64 1ithB1 GLY 80 HA2 -0.06 0.13 0.83 -0.51 4.01 4.41 1ithB1 GLY 80 HA3 -0.05 -0.02 0.34 -0.51 4.01 3.77 1ithB1 GLY 81 H -0.05 0.32 -0.17 -0.55 8.43 7.99 1ithB1 GLY 81 HA2 -0.03 -0.01 0.31 -0.51 4.01 3.77 1ithB1 GLY 81 HA3 -0.04 0.18 0.94 -0.51 4.01 4.58 1ithB1 ASN 82 H -0.04 0.20 0.10 -0.55 8.53 8.24 1ithB1 ASN 82 HA -0.03 0.10 0.10 -0.75 4.76 4.18 1ithB1 ASN 82 HB2 -0.02 -0.03 0.16 -0.04 2.88 2.95 1ithB1 ASN 82 HB3 -0.02 0.02 0.10 -0.04 2.79 2.85 1ithB1 ASN 82 HD21 -0.02 0.04 -0.04 -0.04 7.03 6.97 1ithB1 ASN 82 HD22 -0.01 -0.02 -0.00 -0.04 7.74 7.66 1ithB1 ALA 83 H -0.05 0.47 -0.47 -0.55 8.40 7.81 1ithB1 ALA 83 HA -0.07 0.04 0.33 -0.75 4.34 3.89 1ithB1 ALA 83 HB3 -0.07 0.03 -0.12 -0.04 1.41 1.21 1ithB1 GLY 84 H -0.03 0.26 -0.01 -0.55 8.43 8.10 1ithB1 GLY 84 HA2 -0.01 0.06 0.41 -0.51 4.01 3.96 1ithB1 GLY 84 HA3 -0.02 0.08 0.31 -0.51 4.01 3.87 1ithB1 ALA 85 H -0.01 0.18 -0.39 -0.55 8.40 7.62 1ithB1 ALA 85 HA 0.00 0.10 0.49 -0.75 4.34 4.18 1ithB1 ALA 85 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 1ithB1 LEU 86 H 0.00 0.38 -0.15 -0.55 8.37 8.05 1ithB1 LEU 86 HA 0.13 0.02 0.50 -0.75 4.35 4.25 1ithB1 LEU 86 HB2 -0.05 0.12 0.18 -0.04 1.64 1.85 1ithB1 LEU 86 HB3 -0.14 -0.03 -0.04 -0.04 1.64 1.38 1ithB1 LEU 86 HG -0.03 0.05 -0.05 -0.04 1.64 1.56 1ithB1 LEU 86 HD13 -0.15 -0.03 -0.20 -0.04 0.93 0.51 1ithB1 LEU 86 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 1ithB1 MET 87 H 0.05 0.53 -0.04 -0.55 8.47 8.46 1ithB1 MET 87 HA 0.17 0.01 0.43 -0.75 4.52 4.37 1ithB1 MET 87 HB2 0.00 0.09 0.09 -0.04 2.15 2.29 1ithB1 MET 87 HB3 -0.04 -0.02 -0.07 -0.04 2.03 1.86 1ithB1 MET 87 HG2 0.04 0.02 -0.06 -0.04 2.63 2.60 1ithB1 MET 87 HG3 0.05 -0.01 -0.07 -0.04 2.56 2.49 1ithB1 MET 87 HE3 0.24 -0.01 -0.09 -0.04 2.10 2.19 1ithB1 LYS 88 H 0.01 0.45 -0.27 -0.55 8.42 8.06 1ithB1 LYS 88 HA -0.06 0.01 0.35 -0.75 4.32 3.87 1ithB1 LYS 88 HB2 -0.02 0.26 0.22 -0.04 1.87 2.29 1ithB1 LYS 88 HB3 0.00 0.07 0.25 -0.04 1.79 2.07 1ithB1 LYS 88 HG2 -0.01 -0.09 0.04 -0.04 1.46 1.36 1ithB1 LYS 88 HG3 -0.02 -0.08 -0.01 -0.04 1.46 1.31 1ithB1 LYS 88 HD2 -0.04 0.06 0.13 -0.04 1.69 1.80 1ithB1 LYS 88 HD3 -0.03 0.22 0.12 -0.04 1.68 1.95 1ithB1 LYS 88 HE2 -0.02 -0.11 -0.00 -0.04 2.99 2.81 1ithB1 LYS 88 HE3 -0.02 -0.05 0.01 -0.04 2.99 2.89 1ithB1 ALA 89 H 0.04 0.57 -0.05 -0.55 8.40 8.42 1ithB1 ALA 89 HA 0.01 -0.03 0.33 -0.75 4.34 3.90 1ithB1 ALA 89 HB3 0.08 0.02 0.11 -0.04 1.41 1.59 1ithB1 LYS 90 H -0.01 0.53 -0.50 -0.55 8.42 7.89 1ithB1 LYS 90 HA 0.04 0.09 0.89 -0.75 4.32 4.59 1ithB1 LYS 90 HB2 0.03 0.16 0.03 -0.04 1.87 2.06 1ithB1 LYS 90 HB3 0.18 -0.11 0.08 -0.04 1.79 1.90 1ithB1 LYS 90 HG2 -0.18 0.11 -0.17 -0.04 1.46 1.18 1ithB1 LYS 90 HG3 -0.35 -0.05 -0.05 -0.04 1.46 0.97 1ithB1 LYS 90 HD2 -0.14 -0.06 -0.02 -0.04 1.69 1.43 1ithB1 LYS 90 HD3 -0.08 0.04 -0.02 -0.04 1.68 1.59 1ithB1 LYS 90 HE2 -0.28 0.03 -0.11 -0.04 2.99 2.59 1ithB1 LYS 90 HE3 -1.16 -0.02 -0.05 -0.04 2.99 1.71 1ithB1 VAL 91 H -0.06 0.64 0.15 -0.55 8.24 8.43 1ithB1 VAL 91 HA -0.13 -0.00 0.45 -0.75 4.13 3.69 1ithB1 VAL 91 HB -0.07 0.12 0.26 -0.04 2.12 2.39 1ithB1 VAL 91 HG13 -0.08 -0.02 0.01 -0.04 0.97 0.84 1ithB1 VAL 91 HG23 -0.23 0.05 0.13 -0.04 0.95 0.86 1ithB1 PRO 92 HA -0.01 0.02 0.29 -0.51 4.44 4.23 1ithB1 PRO 92 HB2 -0.00 0.00 0.07 -0.04 2.28 2.31 1ithB1 PRO 92 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 1ithB1 PRO 92 HG2 -0.01 0.07 0.04 -0.04 2.03 2.10 1ithB1 PRO 92 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1ithB1 PRO 92 HD2 0.00 0.18 -0.26 -0.04 3.68 3.57 1ithB1 PRO 92 HD3 -0.02 0.23 0.15 -0.04 3.65 3.96 1ithB1 SER 93 H 0.01 0.20 -0.22 -0.55 8.46 7.91 1ithB1 SER 93 HA -0.05 -0.00 0.38 -0.75 4.49 4.06 1ithB1 SER 93 HB2 -0.02 0.02 0.12 -0.04 3.95 4.03 1ithB1 SER 93 HB3 -0.02 0.15 0.08 -0.04 3.93 4.10 1ithB1 HIS 94 H 0.18 0.56 -0.09 -0.55 8.41 8.52 1ithB1 HIS 94 HA -0.07 0.02 0.52 -0.75 4.63 4.34 1ithB1 HIS 94 HB2 0.10 0.15 0.18 -0.04 3.26 3.65 1ithB1 HIS 94 HB3 0.04 -0.08 0.08 -0.04 3.20 3.20 1ithB1 HIS 94 HD2 -0.20 -0.05 -0.02 -0.04 6.97 6.65 1ithB1 HIS 94 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.67 1ithB1 ASP 95 H 0.04 0.57 -0.07 -0.55 8.40 8.40 1ithB1 ASP 95 HA 0.01 0.02 0.33 -0.75 4.63 4.23 1ithB1 ASP 95 HB2 -0.00 0.01 -0.01 -0.04 2.71 2.67 1ithB1 ASP 95 HB3 -0.00 0.12 0.13 -0.04 2.70 2.90 1ithB1 ALA 96 H -0.02 0.52 -0.10 -0.55 8.40 8.25 1ithB1 ALA 96 HA -0.01 -0.02 0.32 -0.75 4.34 3.87 1ithB1 ALA 96 HB3 -0.04 0.03 0.11 -0.04 1.41 1.48 1ithB1 MET 97 H -0.06 0.23 -0.47 -0.55 8.47 7.62 1ithB1 MET 97 HA -0.00 0.04 0.36 -0.75 4.52 4.17 1ithB1 MET 97 HB2 -0.17 0.16 0.21 -0.04 2.15 2.32 1ithB1 MET 97 HB3 -0.16 -0.06 0.14 -0.04 2.03 1.91 1ithB1 MET 97 HG2 -0.05 -0.03 0.07 -0.04 2.63 2.59 1ithB1 MET 97 HG3 -0.09 -0.01 0.04 -0.04 2.56 2.46 1ithB1 MET 97 HE3 -0.25 -0.02 -0.04 -0.04 2.10 1.76 1ithB1 GLY 98 H -0.03 0.53 -0.24 -0.55 8.43 8.15 1ithB1 GLY 98 HA2 0.03 -0.00 0.29 -0.51 4.01 3.82 1ithB1 GLY 98 HA3 0.10 0.12 0.86 -0.51 4.01 4.57 1ithB1 ILE 99 H -0.16 0.53 -0.02 -0.55 8.25 8.04 1ithB1 ILE 99 HA -0.84 0.03 0.62 -0.75 4.18 3.23 1ithB1 ILE 99 HB -0.13 0.06 0.13 -0.04 1.89 1.90 1ithB1 ILE 99 HG12 -1.66 -0.03 -0.09 -0.04 1.49 -0.32 1ithB1 ILE 99 HG13 -0.97 0.02 -0.34 -0.04 1.21 -0.12 1ithB1 ILE 99 HG23 -0.30 -0.02 -0.12 -0.04 0.93 0.44 1ithB1 ILE 99 HD13 -0.54 0.00 -0.00 -0.04 0.88 0.30 1ithB1 THR 100 H 0.29 0.12 0.19 -0.55 8.28 8.33 1ithB1 THR 100 HA 0.06 0.33 0.92 -0.75 4.39 4.95 1ithB1 THR 100 HB 0.07 0.03 0.09 -0.04 4.32 4.47 1ithB1 THR 100 HG23 0.08 0.06 -0.07 -0.04 1.22 1.25 1ithB1 PRO 101 HA 0.01 0.00 0.50 -0.51 4.44 4.44 1ithB1 PRO 101 HB2 -0.02 0.01 0.02 -0.04 2.28 2.25 1ithB1 PRO 101 HB3 -0.06 0.12 0.10 -0.04 2.02 2.14 1ithB1 PRO 101 HG2 -0.11 0.10 0.03 -0.04 2.03 2.00 1ithB1 PRO 101 HG3 -0.29 0.07 0.07 -0.04 2.03 1.84 1ithB1 PRO 101 HD2 -0.03 0.12 0.20 -0.04 3.68 3.93 1ithB1 PRO 101 HD3 -0.13 0.22 0.13 -0.04 3.65 3.83 1ithB1 LYS 102 H 0.08 0.08 -0.45 -0.55 8.42 7.58 1ithB1 LYS 102 HA 0.00 0.12 0.63 -0.75 4.32 4.32 1ithB1 LYS 102 HB2 -0.02 0.02 0.07 -0.04 1.87 1.91 1ithB1 LYS 102 HB3 -0.10 -0.02 0.11 -0.04 1.79 1.73 1ithB1 LYS 102 HG2 -0.15 0.03 -0.02 -0.04 1.46 1.27 1ithB1 LYS 102 HG3 -0.13 -0.01 -0.06 -0.04 1.46 1.22 1ithB1 LYS 102 HD2 -0.03 0.01 0.00 -0.04 1.69 1.63 1ithB1 LYS 102 HD3 -0.05 0.02 -0.01 -0.04 1.68 1.61 1ithB1 LYS 102 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.95 1ithB1 LYS 102 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 1ithB1 HIS 103 H 0.22 0.34 0.05 -0.55 8.41 8.48 1ithB1 HIS 103 HA 0.03 0.07 0.29 -0.75 4.63 4.25 1ithB1 HIS 103 HB2 0.01 0.09 0.03 -0.04 3.26 3.35 1ithB1 HIS 103 HB3 -0.01 0.02 -0.01 -0.04 3.20 3.16 1ithB1 HIS 103 HD2 0.23 0.01 0.01 -0.04 6.97 7.18 1ithB1 HIS 103 HE1 0.07 0.13 0.17 -0.04 7.75 8.07 1ithB1 PHE 104 H 0.42 0.29 -0.15 -0.55 8.34 8.35 1ithB1 PHE 104 HA -0.08 0.06 0.42 -0.75 4.62 4.27 1ithB1 PHE 104 HB2 -0.03 -0.01 0.06 -0.04 3.15 3.13 1ithB1 PHE 104 HB3 -0.03 0.02 -0.11 -0.04 3.06 2.89 1ithB1 PHE 104 HD2 -0.07 0.02 -0.20 -0.04 7.28 6.99 1ithB1 PHE 104 HE2 -0.27 0.04 -0.14 -0.04 7.38 6.98 1ithB1 PHE 104 HZ -1.08 0.07 -0.12 -0.04 7.32 6.15 1ithB1 GLY 105 H 0.14 0.42 -0.34 -0.55 8.43 8.10 1ithB1 GLY 105 HA2 0.08 -0.00 0.40 -0.51 4.01 3.98 1ithB1 GLY 105 HA3 0.06 0.13 0.27 -0.51 4.01 3.96 1ithB1 GLN 106 H 0.05 0.44 -0.17 -0.55 8.47 8.24 1ithB1 GLN 106 HA 0.12 0.02 0.49 -0.75 4.36 4.23 1ithB1 GLN 106 HB2 0.12 0.17 0.15 -0.04 2.15 2.54 1ithB1 GLN 106 HB3 0.21 -0.01 -0.03 -0.04 2.02 2.15 1ithB1 GLN 106 HG2 -0.04 -0.03 0.02 -0.04 2.40 2.30 1ithB1 GLN 106 HG3 -0.08 0.14 0.05 -0.04 2.39 2.46 1ithB1 GLN 106 HE21 -0.44 -0.02 -0.03 -0.04 6.97 6.44 1ithB1 GLN 106 HE22 -0.18 -0.01 -0.03 -0.04 7.69 7.44 1ithB1 LEU 107 H -0.05 0.37 -0.24 -0.55 8.37 7.91 1ithB1 LEU 107 HA -0.07 0.06 0.51 -0.75 4.35 4.09 1ithB1 LEU 107 HB2 -0.60 0.08 0.10 -0.04 1.64 1.17 1ithB1 LEU 107 HB3 -0.27 0.07 0.14 -0.04 1.64 1.53 1ithB1 LEU 107 HG -0.71 -0.01 -0.05 -0.04 1.64 0.83 1ithB1 LEU 107 HD13 -0.32 -0.02 -0.18 -0.04 0.93 0.37 1ithB1 LEU 107 HD23 -1.02 -0.01 -0.06 -0.04 0.89 -0.24 1ithB1 LEU 108 H -0.00 0.65 0.01 -0.55 8.37 8.48 1ithB1 LEU 108 HA -0.04 -0.03 0.41 -0.75 4.35 3.93 1ithB1 LEU 108 HB2 0.08 0.24 0.20 -0.04 1.64 2.12 1ithB1 LEU 108 HB3 0.12 -0.05 0.05 -0.04 1.64 1.71 1ithB1 LEU 108 HG 0.22 -0.04 -0.02 -0.04 1.64 1.75 1ithB1 LEU 108 HD13 0.07 -0.01 -0.07 -0.04 0.93 0.88 1ithB1 LEU 108 HD23 0.16 0.02 -0.09 -0.04 0.89 0.95 1ithB1 LYS 109 H 0.04 0.52 -0.37 -0.55 8.42 8.06 1ithB1 LYS 109 HA 0.06 -0.00 0.44 -0.75 4.32 4.06 1ithB1 LYS 109 HB2 0.06 0.44 0.18 -0.04 1.87 2.51 1ithB1 LYS 109 HB3 0.07 0.03 -0.03 -0.04 1.79 1.82 1ithB1 LYS 109 HG2 0.05 -0.03 0.05 -0.04 1.46 1.49 1ithB1 LYS 109 HG3 0.06 -0.01 -0.01 -0.04 1.46 1.45 1ithB1 LYS 109 HD2 0.05 0.02 -0.04 -0.04 1.69 1.68 1ithB1 LYS 109 HD3 0.04 -0.06 0.09 -0.04 1.68 1.72 1ithB1 LYS 109 HE2 0.04 -0.04 0.01 -0.04 2.99 2.96 1ithB1 LYS 109 HE3 0.04 -0.00 0.01 -0.04 2.99 3.00 1ithB1 LEU 110 H -0.02 0.44 -0.40 -0.55 8.37 7.84 1ithB1 LEU 110 HA -0.02 0.11 0.80 -0.75 4.35 4.48 1ithB1 LEU 110 HB2 -0.03 0.19 0.10 -0.04 1.64 1.86 1ithB1 LEU 110 HB3 -0.02 -0.11 0.06 -0.04 1.64 1.53 1ithB1 LEU 110 HG 0.10 0.11 -0.02 -0.04 1.64 1.79 1ithB1 LEU 110 HD13 0.16 -0.01 -0.09 -0.04 0.93 0.95 1ithB1 LEU 110 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 1ithB1 VAL 111 H -0.24 0.37 -0.16 -0.55 8.24 7.66 1ithB1 VAL 111 HA -0.46 0.05 0.29 -0.75 4.13 3.25 1ithB1 VAL 111 HB -0.87 -0.01 0.03 -0.04 2.12 1.22 1ithB1 VAL 111 HG13 -0.38 0.08 0.03 -0.04 0.97 0.67 1ithB1 VAL 111 HG23 -1.98 -0.00 -0.15 -0.04 0.95 -1.23 1ithB1 GLY 112 H -0.21 0.25 -0.30 -0.55 8.43 7.62 1ithB1 GLY 112 HA2 -0.16 0.04 0.33 -0.51 4.01 3.71 1ithB1 GLY 112 HA3 0.03 0.12 0.28 -0.51 4.01 3.93 1ithB1 GLY 113 H -0.06 0.19 -0.28 -0.55 8.43 7.74 1ithB1 GLY 113 HA2 0.02 0.01 0.34 -0.51 4.01 3.87 1ithB1 GLY 113 HA3 -0.00 0.13 0.29 -0.51 4.01 3.91 1ithB1 VAL 114 H -0.07 0.59 -0.01 -0.55 8.24 8.20 1ithB1 VAL 114 HA 0.09 0.01 0.30 -0.75 4.13 3.78 1ithB1 VAL 114 HB -0.06 0.04 0.03 -0.04 2.12 2.08 1ithB1 VAL 114 HG13 0.32 -0.01 -0.23 -0.04 0.97 1.01 1ithB1 VAL 114 HG23 0.04 0.04 -0.02 -0.04 0.95 0.96 1ithB1 PHE 115 H -0.01 0.58 -0.40 -0.55 8.34 7.96 1ithB1 PHE 115 HA 0.32 0.02 0.37 -0.75 4.62 4.57 1ithB1 PHE 115 HB2 -0.04 0.12 0.07 -0.04 3.15 3.26 1ithB1 PHE 115 HB3 0.09 -0.07 -0.08 -0.04 3.06 2.96 1ithB1 PHE 115 HD2 0.04 -0.07 -0.19 -0.04 7.28 7.01 1ithB1 PHE 115 HE2 0.00 -0.02 -0.10 -0.04 7.38 7.22 1ithB1 PHE 115 HZ -0.07 -0.03 -0.10 -0.04 7.32 7.09 1ithB1 GLN 116 H 0.13 0.52 -0.11 -0.55 8.47 8.47 1ithB1 GLN 116 HA 0.10 0.02 0.56 -0.75 4.36 4.29 1ithB1 GLN 116 HB2 0.07 -0.02 0.08 -0.04 2.15 2.25 1ithB1 GLN 116 HB3 0.06 0.07 0.22 -0.04 2.02 2.33 1ithB1 GLN 116 HG2 0.04 0.00 -0.12 -0.04 2.40 2.29 1ithB1 GLN 116 HG3 0.05 0.08 0.03 -0.04 2.39 2.51 1ithB1 GLN 116 HE21 0.04 -0.05 -0.04 -0.04 6.97 6.88 1ithB1 GLN 116 HE22 0.04 0.01 -0.07 -0.04 7.69 7.64 1ithB1 GLU 117 H 0.07 0.69 0.05 -0.55 8.60 8.86 1ithB1 GLU 117 HA 0.01 -0.02 0.20 -0.75 4.29 3.73 1ithB1 GLU 117 HB2 0.04 0.04 0.10 -0.04 2.09 2.24 1ithB1 GLU 117 HB3 0.00 -0.03 0.01 -0.04 1.99 1.93 1ithB1 GLU 117 HG2 0.02 -0.04 0.02 -0.04 2.34 2.29 1ithB1 GLU 117 HG3 0.03 0.03 0.06 -0.04 2.34 2.42 1ithB1 GLU 118 H 0.04 0.33 -0.28 -0.55 8.60 8.14 1ithB1 GLU 118 HA -0.22 0.23 1.13 -0.75 4.29 4.68 1ithB1 GLU 118 HB2 -0.42 0.08 -0.04 -0.04 2.09 1.66 1ithB1 GLU 118 HB3 -0.70 -0.04 0.05 -0.04 1.99 1.26 1ithB1 GLU 118 HG2 -0.14 0.02 -0.13 -0.04 2.34 2.05 1ithB1 GLU 118 HG3 -0.05 -0.10 -0.31 -0.04 2.34 1.83 1ithB1 PHE 119 H 0.13 0.35 0.02 -0.55 8.34 8.28 1ithB1 PHE 119 HA -0.03 0.21 0.87 -0.75 4.62 4.91 1ithB1 PHE 119 HB2 -0.00 -0.07 0.11 -0.04 3.15 3.15 1ithB1 PHE 119 HB3 -0.21 -0.02 0.10 -0.04 3.06 2.89 1ithB1 PHE 119 HD2 0.01 0.09 -0.12 -0.04 7.28 7.22 1ithB1 PHE 119 HE2 -0.02 -0.03 -0.09 -0.04 7.38 7.20 1ithB1 PHE 119 HZ -0.03 -0.00 -0.42 -0.04 7.32 6.83 1ithB1 SER 120 H 0.06 0.20 -0.09 -0.55 8.46 8.07 1ithB1 SER 120 HA 0.08 0.06 0.29 -0.75 4.49 4.16 1ithB1 SER 120 HB2 0.10 0.10 -0.10 -0.04 3.95 4.01 1ithB1 SER 120 HB3 0.07 -0.07 0.10 -0.04 3.93 3.99 1ithB1 ALA 121 H 0.15 0.39 -0.18 -0.55 8.40 8.21 1ithB1 ALA 121 HA -0.05 0.06 0.70 -0.75 4.34 4.30 1ithB1 ALA 121 HB3 -0.09 -0.02 -0.22 -0.04 1.41 1.03 1ithB1 ASP 122 H 0.06 0.11 0.17 -0.55 8.40 8.19 1ithB1 ASP 122 HA 0.05 0.22 0.57 -0.75 4.63 4.72 1ithB1 ASP 122 HB2 0.05 0.09 0.13 -0.04 2.71 2.95 1ithB1 ASP 122 HB3 0.08 0.12 0.17 -0.04 2.70 3.03 1ithB1 PRO 123 HA 0.05 0.08 0.34 -0.51 4.44 4.40 1ithB1 PRO 123 HB2 0.03 0.01 0.07 -0.04 2.28 2.35 1ithB1 PRO 123 HB3 0.03 0.07 0.10 -0.04 2.02 2.18 1ithB1 PRO 123 HG2 0.03 0.07 0.09 -0.04 2.03 2.18 1ithB1 PRO 123 HG3 0.03 0.10 0.09 -0.04 2.03 2.21 1ithB1 PRO 123 HD2 0.04 0.08 0.20 -0.04 3.68 3.95 1ithB1 PRO 123 HD3 0.04 0.21 0.24 -0.04 3.65 4.11 1ithB1 THR 124 H 0.04 0.10 -0.33 -0.55 8.28 7.55 1ithB1 THR 124 HA 0.03 0.09 0.36 -0.75 4.39 4.12 1ithB1 THR 124 HB 0.04 -0.02 0.09 -0.04 4.32 4.39 1ithB1 THR 124 HG23 0.02 0.02 -0.03 -0.04 1.22 1.19 1ithB1 THR 125 H 0.06 0.09 -0.14 -0.55 8.28 7.74 1ithB1 THR 125 HA 0.09 -0.01 0.31 -0.75 4.39 4.02 1ithB1 THR 125 HB 0.03 0.15 0.09 -0.04 4.32 4.54 1ithB1 THR 125 HG23 0.10 0.02 -0.17 -0.04 1.22 1.12 1ithB1 VAL 126 H 0.10 0.52 -0.24 -0.55 8.24 8.07 1ithB1 VAL 126 HA 0.21 -0.01 0.32 -0.75 4.13 3.90 1ithB1 VAL 126 HB 0.07 0.04 0.05 -0.04 2.12 2.24 1ithB1 VAL 126 HG13 0.07 -0.03 -0.19 -0.04 0.97 0.78 1ithB1 VAL 126 HG23 0.08 0.07 -0.15 -0.04 0.95 0.92 1ithB1 ALA 127 H 0.07 0.64 -0.09 -0.55 8.40 8.48 1ithB1 ALA 127 HA 0.06 0.01 0.39 -0.75 4.34 4.05 1ithB1 ALA 127 HB3 0.04 0.03 0.14 -0.04 1.41 1.57 1ithB1 ALA 128 H 0.05 0.57 -0.11 -0.55 8.40 8.37 1ithB1 ALA 128 HA -0.03 0.02 0.38 -0.75 4.34 3.95 1ithB1 ALA 128 HB3 -0.09 -0.00 0.10 -0.04 1.41 1.38 1ithB1 TRP 129 H 0.22 0.53 -0.22 -0.55 7.97 7.96 1ithB1 TRP 129 HA 0.02 -0.00 0.54 -0.75 4.62 4.42 1ithB1 TRP 129 HB2 0.02 0.16 0.16 -0.04 3.23 3.53 1ithB1 TRP 129 HB3 -0.03 -0.08 0.02 -0.04 3.23 3.10 1ithB1 TRP 129 HD1 0.18 0.02 -0.16 -0.04 7.22 7.22 1ithB1 TRP 129 HE1 0.60 0.03 -0.08 -0.04 10.20 10.71 1ithB1 TRP 129 HE3 -0.01 0.01 0.03 -0.04 7.59 7.57 1ithB1 TRP 129 HZ2 0.42 0.02 -0.08 -0.04 7.44 7.76 1ithB1 TRP 129 HZ3 0.01 0.01 -0.07 -0.04 7.13 7.03 1ithB1 TRP 129 HH2 -0.01 0.01 -0.09 -0.04 7.19 7.07 1ithB1 GLY 130 H 0.16 0.39 -0.14 -0.55 8.43 8.30 1ithB1 GLY 130 HA2 0.12 0.01 0.31 -0.51 4.01 3.94 1ithB1 GLY 130 HA3 0.08 0.05 0.35 -0.51 4.01 3.99 1ithB1 ASP 131 H 0.03 0.43 -0.07 -0.55 8.40 8.25 1ithB1 ASP 131 HA 0.01 0.04 0.52 -0.75 4.63 4.45 1ithB1 ASP 131 HB2 -0.03 -0.02 0.21 -0.04 2.71 2.83 1ithB1 ASP 131 HB3 -0.03 0.01 -0.07 -0.04 2.70 2.57 1ithB1 ALA 132 H -0.08 0.65 -0.05 -0.55 8.40 8.38 1ithB1 ALA 132 HA -0.09 -0.06 0.30 -0.75 4.34 3.74 1ithB1 ALA 132 HB3 -0.31 0.01 0.10 -0.04 1.41 1.17 1ithB1 ALA 133 H 0.13 0.58 -0.31 -0.55 8.40 8.25 1ithB1 ALA 133 HA 0.14 -0.04 0.34 -0.75 4.34 4.03 1ithB1 ALA 133 HB3 0.13 0.07 -0.02 -0.04 1.41 1.54 1ithB1 GLY 134 H 0.05 0.41 -0.09 -0.55 8.43 8.24 1ithB1 GLY 134 HA2 0.03 -0.03 0.24 -0.51 4.01 3.74 1ithB1 GLY 134 HA3 0.02 0.08 0.32 -0.51 4.01 3.92 1ithB1 VAL 135 H 0.00 0.48 -0.20 -0.55 8.24 7.97 1ithB1 VAL 135 HA -0.01 0.00 0.48 -0.75 4.13 3.85 1ithB1 VAL 135 HB -0.03 0.13 0.14 -0.04 2.12 2.31 1ithB1 VAL 135 HG13 -0.04 -0.02 -0.06 -0.04 0.97 0.81 1ithB1 VAL 135 HG23 -0.03 0.01 -0.07 -0.04 0.95 0.82 1ithB1 LEU 136 H 0.02 0.76 -0.01 -0.55 8.37 8.59 1ithB1 LEU 136 HA -0.00 -0.04 0.27 -0.75 4.35 3.82 1ithB1 LEU 136 HB2 0.07 0.12 0.15 -0.04 1.64 1.94 1ithB1 LEU 136 HB3 0.06 -0.06 -0.01 -0.04 1.64 1.59 1ithB1 LEU 136 HG -0.02 0.10 0.05 -0.04 1.64 1.74 1ithB1 LEU 136 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.85 1ithB1 LEU 136 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.69 1ithB1 VAL 137 H 0.03 0.67 -0.02 -0.55 8.24 8.37 1ithB1 VAL 137 HA -0.02 0.01 0.48 -0.75 4.13 3.85 1ithB1 VAL 137 HB 0.02 0.11 0.01 -0.04 2.12 2.22 1ithB1 VAL 137 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.84 1ithB1 VAL 137 HG23 0.07 -0.01 -0.04 -0.04 0.95 0.93 1ithB1 ALA 138 H -0.00 0.41 -0.33 -0.55 8.40 7.93 1ithB1 ALA 138 HA -0.02 -0.01 0.52 -0.75 4.34 4.08 1ithB1 ALA 138 HB3 -0.01 0.06 0.17 -0.04 1.41 1.59 1ithB1 ALA 139 H -0.02 0.38 -0.19 -0.55 8.40 8.02 1ithB1 ALA 139 HA -0.02 -0.00 0.36 -0.75 4.34 3.92 1ithB1 ALA 139 HB3 -0.02 0.06 0.15 -0.04 1.41 1.55 1ithB1 MET 140 H -0.06 0.29 -0.75 -0.55 8.47 7.41 1ithB1 MET 140 HA -0.08 0.09 0.53 -0.75 4.52 4.30 1ithB1 MET 140 HB2 -0.12 0.19 0.12 -0.04 2.15 2.30 1ithB1 MET 140 HB3 -0.18 -0.07 0.06 -0.04 2.03 1.80 1ithB1 MET 140 HG2 -0.14 -0.02 -0.28 -0.04 2.63 2.15 1ithB1 MET 140 HG3 -0.11 0.20 0.00 -0.04 2.56 2.61 1ithB1 MET 140 HE3 -0.13 0.01 -0.07 -0.04 2.10 1.86 1ithB1 LYS 141 H -0.04 0.29 -0.16 -0.55 8.42 7.95 1ithB1 LYS 141 HA -0.04 0.10 0.44 -0.75 4.32 4.07 1ithB1 LYS 141 HB2 -0.02 -0.02 0.07 -0.04 1.87 1.86 1ithB1 LYS 141 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.75 1ithB1 LYS 141 HG2 -0.02 0.36 0.17 -0.04 1.46 1.92 1ithB1 LYS 141 HG3 -0.02 -0.07 0.07 -0.04 1.46 1.40 1ithB1 LYS 141 HD2 -0.03 -0.06 0.02 -0.04 1.69 1.57 1ithB1 LYS 141 HD3 -0.03 0.08 0.12 -0.04 1.68 1.81 1ithB1 LYS 141 HE2 -0.01 -0.00 0.08 -0.04 2.99 3.01 1ithB1 LYS 141 HE3 -0.01 -0.05 0.03 -0.04 2.99 2.92