============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 3 0.840 30.701 -24.013 45.901 -99.200 -91.000 TYR 24 0.840 30.826 -30.720 60.812 -99.200 -91.000 TYR 47 0.840 34.440 -27.339 57.794 -99.200 -91.000 TYR 61 0.840 38.807 9.934 53.770 -99.200 -91.000 PHE 63 1.000 32.131 2.022 56.735 -99.200 -91.000 PHE 71 1.000 44.807 1.108 56.834 -99.200 -91.000 HIS 97 0.900 47.665 19.053 72.925 -99.200 -91.000 TYR 115 0.840 43.919 5.382 56.591 -99.200 -91.000 HIS 123 0.900 42.321 13.991 67.616 -99.200 -91.000 PHE 148 1.000 55.684 5.678 58.703 -99.200 -91.000 HIS 169 0.900 51.842 16.309 28.559 -99.200 -91.000 TYR 198 0.840 46.748 16.476 57.384 -99.200 -91.000 PHE 212 1.000 56.467 17.518 37.345 -99.200 -91.000 TRP 228 1.040 41.542 21.462 55.412 -99.200 -91.000 TRP6 228 1.020 40.000 20.896 57.112 -99.200 -91.000 HIS 234 0.900 34.676 19.967 49.318 -99.200 -91.000 PHE 236 1.000 32.759 19.161 38.580 -99.200 -91.000 HIS 246 0.900 46.957 28.104 36.842 -99.200 -91.000 PHE 261 1.000 38.712 7.431 38.927 -99.200 -91.000 TYR 266 0.840 36.603 21.064 34.372 -99.200 -91.000 PHE 283 1.000 51.174 7.242 45.396 -99.200 -91.000 HIS 287 0.900 37.268 -2.928 40.734 -99.200 -91.000 PHE 306 1.000 47.217 -10.019 57.400 -99.200 -91.000 TYR 320 0.840 61.276 -7.112 66.627 -99.200 -91.000 PHE 331 1.000 53.897 4.934 36.052 -99.200 -91.000 HIS 332 0.900 47.706 0.337 35.574 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h5tA1 GLN 7 HA 0.08 0.03 0.20 -0.75 4.36 3.92 3h5tA1 GLN 7 HB2 0.07 0.03 0.04 -0.04 2.15 2.24 3h5tA1 GLN 7 HB3 0.03 -0.18 0.05 -0.04 2.02 1.88 3h5tA1 GLN 7 HG2 -0.04 0.07 -0.26 -0.04 2.40 2.13 3h5tA1 GLN 7 HG3 0.13 0.02 -0.03 -0.04 2.39 2.47 3h5tA1 GLN 7 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 3h5tA1 GLN 7 HE22 -0.08 -0.06 -0.10 -0.04 7.69 7.41 3h5tA1 GLN 8 H 0.02 0.05 0.03 -0.55 8.47 8.02 3h5tA1 GLN 8 HA 0.04 -0.11 0.42 -0.75 4.36 3.95 3h5tA1 GLN 8 HB2 0.01 0.14 -0.43 -0.04 2.15 1.83 3h5tA1 GLN 8 HB3 0.00 0.05 0.13 -0.04 2.02 2.17 3h5tA1 GLN 8 HG2 0.02 0.02 -0.01 -0.04 2.40 2.38 3h5tA1 GLN 8 HG3 0.04 -0.06 0.05 -0.04 2.39 2.38 3h5tA1 GLN 8 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 3h5tA1 GLN 8 HE22 0.01 0.06 -0.05 -0.04 7.69 7.66 3h5tA1 TYR 9 H 0.15 0.09 0.13 -0.55 8.29 8.10 3h5tA1 TYR 9 HA -0.04 -0.03 0.40 -0.75 4.56 4.13 3h5tA1 TYR 9 HB2 -0.03 0.02 0.15 -0.04 3.06 3.16 3h5tA1 TYR 9 HB3 -0.03 0.05 0.09 -0.04 2.98 3.05 3h5tA1 TYR 9 HD2 -0.03 0.03 -0.10 -0.04 7.15 7.02 3h5tA1 TYR 9 HE2 -0.02 0.02 -0.01 -0.04 6.85 6.80 3h5tA1 GLY 10 H -0.85 0.09 0.18 -0.55 8.43 7.30 3h5tA1 GLY 10 HA2 -0.46 -0.06 0.36 -0.51 4.01 3.34 3h5tA1 GLY 10 HA3 -0.23 0.16 0.44 -0.51 4.01 3.87 3h5tA1 THR 11 H -0.24 0.23 -0.15 -0.55 8.28 7.57 3h5tA1 THR 11 HA -0.17 0.16 0.32 -0.75 4.39 3.94 3h5tA1 THR 11 HB -0.42 -0.15 0.07 -0.04 4.32 3.77 3h5tA1 THR 11 HG23 -0.76 0.01 -0.16 -0.04 1.22 0.27 3h5tA1 LEU 12 H -0.25 0.08 -0.12 -0.55 8.37 7.53 3h5tA1 LEU 12 HA -0.14 0.16 0.44 -0.75 4.35 4.05 3h5tA1 LEU 12 HB2 -0.16 -0.05 0.08 -0.04 1.64 1.47 3h5tA1 LEU 12 HB3 -0.08 -0.01 -0.05 -0.04 1.64 1.45 3h5tA1 LEU 12 HG -0.04 0.02 -0.07 -0.04 1.64 1.52 3h5tA1 LEU 12 HD13 -0.29 0.02 -0.08 -0.04 0.93 0.54 3h5tA1 LEU 12 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.76 3h5tA1 ALA 13 H -0.14 0.09 -0.28 -0.55 8.40 7.52 3h5tA1 ALA 13 HA -0.05 -0.03 0.44 -0.75 4.34 3.94 3h5tA1 ALA 13 HB3 -0.08 0.05 0.09 -0.04 1.41 1.43 3h5tA1 SER 14 H -0.09 0.52 -0.14 -0.55 8.46 8.21 3h5tA1 SER 14 HA -0.03 0.01 0.43 -0.75 4.49 4.15 3h5tA1 SER 14 HB2 -0.06 0.14 0.11 -0.04 3.95 4.09 3h5tA1 SER 14 HB3 -0.03 -0.01 0.01 -0.04 3.93 3.87 3h5tA1 ILE 15 H -0.06 0.48 -0.11 -0.55 8.25 8.01 3h5tA1 ILE 15 HA 0.00 0.07 0.37 -0.75 4.18 3.87 3h5tA1 ILE 15 HB -0.01 0.04 0.14 -0.04 1.89 2.02 3h5tA1 ILE 15 HG12 0.03 0.03 -0.07 -0.04 1.49 1.43 3h5tA1 ILE 15 HG13 -0.06 0.14 0.07 -0.04 1.21 1.32 3h5tA1 ILE 15 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.79 3h5tA1 ILE 15 HD13 0.05 -0.01 -0.06 -0.04 0.88 0.82 3h5tA1 ALA 16 H -0.02 0.46 -0.26 -0.55 8.40 8.03 3h5tA1 ALA 16 HA 0.00 -0.03 0.25 -0.75 4.34 3.82 3h5tA1 ALA 16 HB3 -0.01 0.08 -0.24 -0.04 1.41 1.19 3h5tA1 ALA 17 H -0.02 0.59 -0.15 -0.55 8.40 8.28 3h5tA1 ALA 17 HA -0.01 -0.01 0.43 -0.75 4.34 4.00 3h5tA1 ALA 17 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 3h5tA1 LYS 18 H -0.00 0.66 -0.10 -0.55 8.42 8.42 3h5tA1 LYS 18 HA 0.00 0.01 0.43 -0.75 4.32 4.00 3h5tA1 LYS 18 HB2 0.00 -0.00 0.10 -0.04 1.87 1.92 3h5tA1 LYS 18 HB3 0.00 0.08 0.09 -0.04 1.79 1.92 3h5tA1 LYS 18 HG2 0.01 -0.01 -0.04 -0.04 1.46 1.37 3h5tA1 LYS 18 HG3 0.00 -0.05 0.06 -0.04 1.46 1.44 3h5tA1 LYS 18 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 3h5tA1 LYS 18 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 3h5tA1 LYS 18 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 3h5tA1 LYS 18 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 3h5tA1 LEU 19 H 0.00 0.30 -0.50 -0.55 8.37 7.62 3h5tA1 LEU 19 HA 0.00 0.17 0.83 -0.75 4.35 4.60 3h5tA1 LEU 19 HB2 0.01 0.01 0.04 -0.04 1.64 1.65 3h5tA1 LEU 19 HB3 0.00 -0.09 0.08 -0.04 1.64 1.59 3h5tA1 LEU 19 HG 0.01 0.02 -0.16 -0.04 1.64 1.47 3h5tA1 LEU 19 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 3h5tA1 LEU 19 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79 3h5tA1 GLY 20 H -0.00 0.34 -0.17 -0.55 8.43 8.05 3h5tA1 GLY 20 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.84 3h5tA1 GLY 20 HA3 -0.00 -0.01 0.42 -0.51 4.01 3.91 3h5tA1 ILE 21 H 0.00 0.46 -0.09 -0.55 8.25 8.06 3h5tA1 ILE 21 HA 0.00 0.19 0.87 -0.75 4.18 4.50 3h5tA1 ILE 21 HB 0.00 -0.23 0.15 -0.04 1.89 1.78 3h5tA1 ILE 21 HG12 0.00 0.08 -0.10 -0.04 1.49 1.44 3h5tA1 ILE 21 HG13 0.01 -0.04 -0.18 -0.04 1.21 0.95 3h5tA1 ILE 21 HG23 0.00 0.06 -0.13 -0.04 0.93 0.82 3h5tA1 ILE 21 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.70 3h5tA1 SER 22 H 0.00 0.09 0.15 -0.55 8.46 8.15 3h5tA1 SER 22 HA -0.00 0.27 0.73 -0.75 4.49 4.73 3h5tA1 SER 22 HB2 0.00 -0.06 0.13 -0.04 3.95 3.98 3h5tA1 SER 22 HB3 -0.00 -0.11 0.14 -0.04 3.93 3.91 3h5tA1 ARG 23 H -0.01 0.23 0.16 -0.55 8.46 8.29 3h5tA1 ARG 23 HA -0.01 0.21 0.38 -0.75 4.34 4.16 3h5tA1 ARG 23 HB2 -0.04 -0.02 -0.07 -0.04 1.90 1.72 3h5tA1 ARG 23 HB3 -0.03 0.07 0.08 -0.04 1.80 1.87 3h5tA1 ARG 23 HG2 -0.02 -0.03 0.06 -0.04 1.67 1.65 3h5tA1 ARG 23 HG3 -0.02 0.04 -0.33 -0.04 1.67 1.32 3h5tA1 ARG 23 HD2 -0.05 -0.03 -0.06 -0.04 3.22 3.03 3h5tA1 ARG 23 HD3 -0.03 0.04 -0.01 -0.04 3.22 3.18 3h5tA1 THR 24 H -0.00 0.09 -0.16 -0.55 8.28 7.66 3h5tA1 THR 24 HA 0.01 0.11 0.42 -0.75 4.39 4.17 3h5tA1 THR 24 HB 0.00 -0.01 0.02 -0.04 4.32 4.29 3h5tA1 THR 24 HG23 0.01 0.03 -0.07 -0.04 1.22 1.15 3h5tA1 THR 25 H 0.01 0.01 -0.42 -0.55 8.28 7.33 3h5tA1 THR 25 HA 0.01 0.09 0.30 -0.75 4.39 4.03 3h5tA1 THR 25 HB 0.01 0.20 0.06 -0.04 4.32 4.55 3h5tA1 THR 25 HG23 0.00 0.03 -0.06 -0.04 1.22 1.15 3h5tA1 VAL 26 H 0.02 0.34 -0.25 -0.55 8.24 7.81 3h5tA1 VAL 26 HA 0.06 0.07 0.29 -0.75 4.13 3.80 3h5tA1 VAL 26 HB 0.04 0.07 0.11 -0.04 2.12 2.30 3h5tA1 VAL 26 HG13 0.15 0.00 -0.10 -0.04 0.97 0.98 3h5tA1 VAL 26 HG23 0.02 0.05 -0.07 -0.04 0.95 0.91 3h5tA1 SER 27 H 0.05 0.43 -0.22 -0.55 8.46 8.17 3h5tA1 SER 27 HA 0.16 0.04 0.40 -0.75 4.49 4.34 3h5tA1 SER 27 HB2 0.03 0.01 0.10 -0.04 3.95 4.05 3h5tA1 SER 27 HB3 0.04 0.08 0.14 -0.04 3.93 4.15 3h5tA1 ASN 28 H 0.05 0.70 -0.14 -0.55 8.53 8.59 3h5tA1 ASN 28 HA 0.04 -0.11 0.31 -0.75 4.76 4.25 3h5tA1 ASN 28 HB2 0.02 0.17 0.05 -0.04 2.88 3.07 3h5tA1 ASN 28 HB3 0.01 0.11 -0.05 -0.04 2.79 2.82 3h5tA1 ASN 28 HD21 0.01 -0.08 -0.08 -0.04 7.03 6.83 3h5tA1 ASN 28 HD22 0.01 0.02 -0.07 -0.04 7.74 7.65 3h5tA1 ALA 29 H 0.03 0.36 -0.54 -0.55 8.40 7.71 3h5tA1 ALA 29 HA -0.08 -0.03 0.27 -0.75 4.34 3.75 3h5tA1 ALA 29 HB3 -0.13 0.07 0.06 -0.04 1.41 1.37 3h5tA1 TYR 30 H 0.16 0.44 -0.42 -0.55 8.29 7.91 3h5tA1 TYR 30 HA 0.01 0.15 0.79 -0.75 4.56 4.76 3h5tA1 TYR 30 HB2 0.03 0.05 0.16 -0.04 3.06 3.26 3h5tA1 TYR 30 HB3 0.03 -0.05 -0.02 -0.04 2.98 2.89 3h5tA1 TYR 30 HD2 0.03 0.09 0.00 -0.04 7.15 7.24 3h5tA1 TYR 30 HE2 0.03 -0.01 -0.07 -0.04 6.85 6.77 3h5tA1 ASN 31 H 0.12 0.43 0.12 -0.55 8.53 8.66 3h5tA1 ASN 31 HA 0.06 0.23 0.94 -0.75 4.76 5.23 3h5tA1 ASN 31 HB2 0.05 -0.04 -0.07 -0.04 2.88 2.77 3h5tA1 ASN 31 HB3 0.04 -0.02 0.07 -0.04 2.79 2.84 3h5tA1 ASN 31 HD21 0.05 -0.02 -0.08 -0.04 7.03 6.94 3h5tA1 ASN 31 HD22 0.05 0.03 -0.04 -0.04 7.74 7.74 3h5tA1 ARG 32 H 0.03 0.47 0.02 -0.55 8.46 8.42 3h5tA1 ARG 32 HA 0.01 0.13 0.70 -0.75 4.34 4.42 3h5tA1 ARG 32 HB2 0.02 -0.06 0.13 -0.04 1.90 1.94 3h5tA1 ARG 32 HB3 0.01 -0.07 0.14 -0.04 1.80 1.83 3h5tA1 ARG 32 HG2 0.01 0.03 -0.01 -0.04 1.67 1.67 3h5tA1 ARG 32 HG3 0.02 0.06 -0.68 -0.04 1.67 1.02 3h5tA1 ARG 32 HD2 0.01 0.02 -0.07 -0.04 3.22 3.14 3h5tA1 ARG 32 HD3 0.02 -0.05 -0.10 -0.04 3.22 3.05 3h5tA1 PRO 33 HA -0.02 0.10 0.30 -0.51 4.44 4.31 3h5tA1 PRO 33 HB2 -0.01 -0.04 -0.01 -0.04 2.28 2.17 3h5tA1 PRO 33 HB3 -0.03 0.04 0.04 -0.04 2.02 2.03 3h5tA1 PRO 33 HG2 -0.01 0.02 -0.02 -0.04 2.03 1.98 3h5tA1 PRO 33 HG3 -0.02 0.23 -0.09 -0.04 2.03 2.11 3h5tA1 PRO 33 HD2 -0.00 0.03 0.01 -0.04 3.68 3.68 3h5tA1 PRO 33 HD3 0.01 0.15 -0.48 -0.04 3.65 3.29 3h5tA1 GLU 34 H -0.00 0.11 -0.27 -0.55 8.60 7.89 3h5tA1 GLU 34 HA -0.01 0.09 0.37 -0.75 4.29 3.99 3h5tA1 GLU 34 HB2 -0.00 -0.00 0.08 -0.04 2.09 2.12 3h5tA1 GLU 34 HB3 -0.00 -0.01 0.06 -0.04 1.99 2.00 3h5tA1 GLU 34 HG2 -0.00 0.04 -0.26 -0.04 2.34 2.08 3h5tA1 GLU 34 HG3 -0.00 -0.00 -0.05 -0.04 2.34 2.25 3h5tA1 GLN 35 H -0.00 0.51 -0.44 -0.55 8.47 8.00 3h5tA1 GLN 35 HA -0.00 0.04 0.43 -0.75 4.36 4.07 3h5tA1 GLN 35 HB2 0.00 0.20 0.06 -0.04 2.15 2.37 3h5tA1 GLN 35 HB3 0.00 -0.09 0.10 -0.04 2.02 1.99 3h5tA1 GLN 35 HG2 0.00 -0.07 -0.03 -0.04 2.40 2.27 3h5tA1 GLN 35 HG3 0.01 -0.03 0.04 -0.04 2.39 2.36 3h5tA1 GLN 35 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 3h5tA1 GLN 35 HE22 0.00 -0.00 -0.08 -0.04 7.69 7.56 3h5tA1 LEU 36 H -0.01 0.54 -0.35 -0.55 8.37 8.01 3h5tA1 LEU 36 HA -0.01 0.08 0.66 -0.75 4.35 4.33 3h5tA1 LEU 36 HB2 -0.01 -0.13 0.04 -0.04 1.64 1.49 3h5tA1 LEU 36 HB3 -0.01 0.04 -0.08 -0.04 1.64 1.56 3h5tA1 LEU 36 HG -0.01 -0.01 -0.29 -0.04 1.64 1.29 3h5tA1 LEU 36 HD13 -0.03 0.06 -0.10 -0.04 0.93 0.82 3h5tA1 LEU 36 HD23 -0.01 -0.03 -0.18 -0.04 0.89 0.63 3h5tA1 SER 37 H -0.01 0.07 0.14 -0.55 8.46 8.12 3h5tA1 SER 37 HA -0.01 0.18 0.48 -0.75 4.49 4.38 3h5tA1 SER 37 HB2 -0.01 -0.04 0.17 -0.04 3.95 4.03 3h5tA1 SER 37 HB3 -0.01 0.13 0.16 -0.04 3.93 4.17 3h5tA1 ALA 38 H -0.01 0.19 0.21 -0.55 8.40 8.24 3h5tA1 ALA 38 HA -0.02 0.17 0.44 -0.75 4.34 4.18 3h5tA1 ALA 38 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 3h5tA1 GLU 39 H -0.01 0.02 -0.27 -0.55 8.60 7.79 3h5tA1 GLU 39 HA -0.01 0.17 0.56 -0.75 4.29 4.25 3h5tA1 GLU 39 HB2 -0.01 -0.04 0.06 -0.04 2.09 2.06 3h5tA1 GLU 39 HB3 -0.01 0.07 0.00 -0.04 1.99 2.02 3h5tA1 GLU 39 HG2 -0.01 0.07 0.01 -0.04 2.34 2.37 3h5tA1 GLU 39 HG3 -0.01 0.05 -0.02 -0.04 2.34 2.32 3h5tA1 LEU 40 H -0.01 0.10 -0.13 -0.55 8.37 7.78 3h5tA1 LEU 40 HA -0.01 0.13 0.51 -0.75 4.35 4.22 3h5tA1 LEU 40 HB2 -0.01 -0.02 0.09 -0.04 1.64 1.66 3h5tA1 LEU 40 HB3 -0.01 0.03 0.06 -0.04 1.64 1.68 3h5tA1 LEU 40 HG -0.01 0.02 -0.17 -0.04 1.64 1.44 3h5tA1 LEU 40 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 3h5tA1 LEU 40 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.83 3h5tA1 ARG 41 H -0.03 0.41 -0.26 -0.55 8.46 8.03 3h5tA1 ARG 41 HA -0.06 0.06 0.39 -0.75 4.34 3.98 3h5tA1 ARG 41 HB2 -0.04 0.10 0.02 -0.04 1.90 1.94 3h5tA1 ARG 41 HB3 -0.04 0.02 0.09 -0.04 1.80 1.83 3h5tA1 ARG 41 HG2 -0.09 -0.03 -0.16 -0.04 1.67 1.34 3h5tA1 ARG 41 HG3 -0.11 0.02 0.09 -0.04 1.67 1.64 3h5tA1 ARG 41 HD2 -0.05 0.03 0.02 -0.04 3.22 3.18 3h5tA1 ARG 41 HD3 -0.05 -0.06 -0.00 -0.04 3.22 3.07 3h5tA1 GLN 42 H -0.03 0.35 -0.24 -0.55 8.47 8.01 3h5tA1 GLN 42 HA -0.04 0.06 0.40 -0.75 4.36 4.02 3h5tA1 GLN 42 HB2 -0.02 0.15 0.19 -0.04 2.15 2.42 3h5tA1 GLN 42 HB3 -0.02 0.06 0.12 -0.04 2.02 2.14 3h5tA1 GLN 42 HG2 -0.02 -0.01 0.01 -0.04 2.40 2.35 3h5tA1 GLN 42 HG3 -0.01 -0.03 -0.08 -0.04 2.39 2.23 3h5tA1 GLN 42 HE21 -0.03 0.04 0.01 -0.04 6.97 6.95 3h5tA1 GLN 42 HE22 -0.02 -0.07 0.06 -0.04 7.69 7.62 3h5tA1 ARG 43 H -0.02 0.40 -0.27 -0.55 8.46 8.02 3h5tA1 ARG 43 HA -0.00 0.02 0.42 -0.75 4.34 4.01 3h5tA1 ARG 43 HB2 -0.01 0.07 0.14 -0.04 1.90 2.07 3h5tA1 ARG 43 HB3 -0.01 0.07 0.12 -0.04 1.80 1.94 3h5tA1 ARG 43 HG2 0.00 0.01 -0.12 -0.04 1.67 1.51 3h5tA1 ARG 43 HG3 0.00 -0.03 0.04 -0.04 1.67 1.65 3h5tA1 ARG 43 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 3h5tA1 ARG 43 HD3 0.00 0.03 -0.01 -0.04 3.22 3.20 3h5tA1 ILE 44 H -0.02 0.54 -0.22 -0.55 8.25 8.00 3h5tA1 ILE 44 HA 0.02 0.02 0.41 -0.75 4.18 3.87 3h5tA1 ILE 44 HB -0.05 0.14 0.17 -0.04 1.89 2.11 3h5tA1 ILE 44 HG12 0.02 -0.06 -0.06 -0.04 1.49 1.34 3h5tA1 ILE 44 HG13 -0.00 0.08 0.03 -0.04 1.21 1.28 3h5tA1 ILE 44 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.80 3h5tA1 ILE 44 HD13 -0.00 -0.04 -0.19 -0.04 0.88 0.61 3h5tA1 LEU 45 H -0.06 0.60 -0.12 -0.55 8.37 8.25 3h5tA1 LEU 45 HA -0.02 0.04 0.43 -0.75 4.35 4.04 3h5tA1 LEU 45 HB2 -0.06 0.06 0.18 -0.04 1.64 1.77 3h5tA1 LEU 45 HB3 -0.06 -0.04 0.01 -0.04 1.64 1.51 3h5tA1 LEU 45 HG -0.17 0.24 0.05 -0.04 1.64 1.72 3h5tA1 LEU 45 HD13 -0.11 -0.02 -0.04 -0.04 0.93 0.72 3h5tA1 LEU 45 HD23 -0.45 0.00 -0.07 -0.04 0.89 0.33 3h5tA1 ASP 46 H -0.01 0.70 -0.05 -0.55 8.40 8.49 3h5tA1 ASP 46 HA 0.01 0.04 0.49 -0.75 4.63 4.41 3h5tA1 ASP 46 HB2 0.00 0.07 0.13 -0.04 2.71 2.87 3h5tA1 ASP 46 HB3 0.01 -0.05 0.02 -0.04 2.70 2.64 3h5tA1 THR 47 H 0.02 0.62 -0.15 -0.55 8.28 8.23 3h5tA1 THR 47 HA 0.03 -0.00 0.43 -0.75 4.39 4.09 3h5tA1 THR 47 HB 0.04 0.11 0.14 -0.04 4.32 4.56 3h5tA1 THR 47 HG23 0.03 -0.01 -0.08 -0.04 1.22 1.11 3h5tA1 ALA 48 H 0.09 0.40 -0.41 -0.55 8.40 7.93 3h5tA1 ALA 48 HA 0.16 -0.02 0.42 -0.75 4.34 4.14 3h5tA1 ALA 48 HB3 0.31 0.06 0.09 -0.04 1.41 1.83 3h5tA1 GLU 49 H 0.06 0.36 -0.22 -0.55 8.60 8.26 3h5tA1 GLU 49 HA 0.04 0.07 0.41 -0.75 4.29 4.07 3h5tA1 GLU 49 HB2 0.02 0.04 0.14 -0.04 2.09 2.26 3h5tA1 GLU 49 HB3 0.03 0.15 0.25 -0.04 1.99 2.38 3h5tA1 GLU 49 HG2 0.02 -0.01 -0.17 -0.04 2.34 2.14 3h5tA1 GLU 49 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 3h5tA1 ASP 50 H 0.04 0.62 -0.05 -0.55 8.40 8.46 3h5tA1 ASP 50 HA 0.02 -0.01 0.36 -0.75 4.63 4.25 3h5tA1 ASP 50 HB2 0.03 0.13 0.07 -0.04 2.71 2.90 3h5tA1 ASP 50 HB3 0.02 -0.06 0.07 -0.04 2.70 2.69 3h5tA1 MET 51 H 0.06 0.24 -0.82 -0.55 8.47 7.40 3h5tA1 MET 51 HA 0.03 0.07 0.58 -0.75 4.52 4.45 3h5tA1 MET 51 HB2 0.05 0.15 0.10 -0.04 2.15 2.41 3h5tA1 MET 51 HB3 0.10 0.02 0.07 -0.04 2.03 2.17 3h5tA1 MET 51 HG2 0.03 0.00 0.07 -0.04 2.63 2.69 3h5tA1 MET 51 HG3 0.02 -0.03 0.05 -0.04 2.56 2.56 3h5tA1 MET 51 HE3 0.01 0.01 -0.12 -0.04 2.10 1.97 3h5tA1 GLY 52 H 0.06 0.60 -0.25 -0.55 8.43 8.29 3h5tA1 GLY 52 HA2 0.04 0.01 0.33 -0.51 4.01 3.88 3h5tA1 GLY 52 HA3 0.05 0.04 0.53 -0.51 4.01 4.12 3h5tA1 TYR 53 H 0.17 0.45 -0.24 -0.55 8.29 8.11 3h5tA1 TYR 53 HA -0.00 0.18 0.46 -0.75 4.56 4.44 3h5tA1 TYR 53 HB2 -0.00 0.05 -0.04 -0.04 3.06 3.02 3h5tA1 TYR 53 HB3 0.02 0.04 0.06 -0.04 2.98 3.05 3h5tA1 TYR 53 HD2 0.01 0.05 -0.01 -0.04 7.15 7.16 3h5tA1 TYR 53 HE2 -0.33 -0.02 -0.04 -0.04 6.85 6.42 3h5tA1 ALA 68 HA -0.00 -0.11 0.22 -0.75 4.34 3.69 3h5tA1 ALA 68 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.42 3h5tA1 GLY 69 H -0.01 0.09 0.06 -0.55 8.43 8.03 3h5tA1 GLY 69 HA2 -0.00 0.12 0.55 -0.51 4.01 4.16 3h5tA1 GLY 69 HA3 -0.00 0.02 0.39 -0.51 4.01 3.91 3h5tA1 ALA 70 H -0.00 0.23 0.24 -0.55 8.40 8.32 3h5tA1 ALA 70 HA -0.00 0.16 0.84 -0.75 4.34 4.58 3h5tA1 ALA 70 HB3 0.00 0.05 -0.01 -0.04 1.41 1.41 3h5tA1 ILE 71 H -0.01 0.71 0.32 -0.55 8.25 8.72 3h5tA1 ILE 71 HA -0.00 0.09 1.04 -0.75 4.18 4.55 3h5tA1 ILE 71 HB -0.02 0.03 0.00 -0.04 1.89 1.86 3h5tA1 ILE 71 HG12 -0.02 0.09 0.02 -0.04 1.49 1.54 3h5tA1 ILE 71 HG13 -0.02 -0.06 -0.20 -0.04 1.21 0.89 3h5tA1 ILE 71 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.68 3h5tA1 ILE 71 HD13 -0.05 0.00 -0.07 -0.04 0.88 0.72 3h5tA1 GLY 72 H 0.00 0.70 0.38 -0.55 8.43 8.96 3h5tA1 GLY 72 HA2 0.01 0.16 1.08 -0.51 4.01 4.75 3h5tA1 GLY 72 HA3 0.01 0.02 0.36 -0.51 4.01 3.90 3h5tA1 VAL 73 H 0.02 0.58 0.29 -0.55 8.24 8.57 3h5tA1 VAL 73 HA 0.06 0.27 0.94 -0.75 4.13 4.64 3h5tA1 VAL 73 HB 0.02 -0.09 0.09 -0.04 2.12 2.09 3h5tA1 VAL 73 HG13 0.12 0.00 -0.12 -0.04 0.97 0.93 3h5tA1 VAL 73 HG23 -0.00 0.00 -0.25 -0.04 0.95 0.66 3h5tA1 LEU 74 H 0.06 0.41 0.17 -0.55 8.37 8.46 3h5tA1 LEU 74 HA -0.01 0.17 0.79 -0.75 4.35 4.56 3h5tA1 LEU 74 HB2 0.01 0.05 0.01 -0.04 1.64 1.67 3h5tA1 LEU 74 HB3 0.02 -0.08 0.15 -0.04 1.64 1.69 3h5tA1 LEU 74 HG -0.11 0.10 -0.10 -0.04 1.64 1.49 3h5tA1 LEU 74 HD13 -0.03 0.01 -0.12 -0.04 0.93 0.75 3h5tA1 LEU 74 HD23 -0.06 -0.03 -0.22 -0.04 0.89 0.54 3h5tA1 LEU 75 H -0.03 0.81 0.42 -0.55 8.37 9.03 3h5tA1 LEU 75 HA 0.03 0.21 0.92 -0.75 4.35 4.75 3h5tA1 LEU 75 HB2 0.04 0.06 -0.04 -0.04 1.64 1.66 3h5tA1 LEU 75 HB3 -0.01 -0.01 0.11 -0.04 1.64 1.69 3h5tA1 LEU 75 HG -0.05 -0.09 -0.11 -0.04 1.64 1.35 3h5tA1 LEU 75 HD13 0.31 0.03 -0.03 -0.04 0.93 1.21 3h5tA1 LEU 75 HD23 0.09 -0.01 -0.14 -0.04 0.89 0.78 3h5tA1 THR 76 H -0.12 0.33 0.10 -0.55 8.28 8.05 3h5tA1 THR 76 HA -0.14 0.30 0.68 -0.75 4.39 4.47 3h5tA1 THR 76 HB -0.08 -0.01 0.08 -0.04 4.32 4.27 3h5tA1 THR 76 HG23 -0.08 -0.01 0.18 -0.04 1.22 1.27 3h5tA1 GLU 77 H -0.14 0.34 -0.75 -0.55 8.60 7.51 3h5tA1 GLU 77 HA -0.25 0.13 0.77 -0.75 4.29 4.18 3h5tA1 GLU 77 HB2 -0.29 0.02 -0.11 -0.04 2.09 1.67 3h5tA1 GLU 77 HB3 -0.44 -0.16 0.16 -0.04 1.99 1.52 3h5tA1 GLU 77 HG2 -0.54 -0.01 -0.37 -0.04 2.34 1.37 3h5tA1 GLU 77 HG3 -1.83 -0.06 -0.04 -0.04 2.34 0.38 3h5tA1 ASP 78 H -0.07 0.07 0.16 -0.55 8.40 8.01 3h5tA1 ASP 78 HA 0.00 0.17 0.49 -0.75 4.63 4.53 3h5tA1 ASP 78 HB2 0.05 -0.07 0.16 -0.04 2.71 2.81 3h5tA1 ASP 78 HB3 0.04 -0.05 0.08 -0.04 2.70 2.74 3h5tA1 LEU 79 H 0.03 0.23 0.18 -0.55 8.37 8.27 3h5tA1 LEU 79 HA 0.03 0.12 0.31 -0.75 4.35 4.06 3h5tA1 LEU 79 HB2 0.05 0.07 0.16 -0.04 1.64 1.88 3h5tA1 LEU 79 HB3 0.08 -0.01 0.03 -0.04 1.64 1.69 3h5tA1 LEU 79 HG 0.16 -0.02 -0.02 -0.04 1.64 1.72 3h5tA1 LEU 79 HD13 0.04 0.02 -0.01 -0.04 0.93 0.94 3h5tA1 LEU 79 HD23 0.09 0.03 0.02 -0.04 0.89 0.98 3h5tA1 THR 80 H 0.09 0.01 -0.49 -0.55 8.28 7.34 3h5tA1 THR 80 HA 0.19 0.17 0.36 -0.75 4.39 4.35 3h5tA1 THR 80 HB 0.08 0.02 -0.02 -0.04 4.32 4.37 3h5tA1 THR 80 HG23 0.07 0.02 -0.00 -0.04 1.22 1.27 3h5tA1 TYR 81 H 0.17 0.47 -0.18 -0.55 8.29 8.20 3h5tA1 TYR 81 HA -0.01 -0.05 0.39 -0.75 4.56 4.12 3h5tA1 TYR 81 HB2 -0.04 0.00 0.15 -0.04 3.06 3.13 3h5tA1 TYR 81 HB3 -0.03 0.11 -0.03 -0.04 2.98 2.98 3h5tA1 TYR 81 HD2 -0.01 0.03 -0.04 -0.04 7.15 7.09 3h5tA1 TYR 81 HE2 -0.03 0.02 0.06 -0.04 6.85 6.85 3h5tA1 ALA 82 H -0.01 0.34 -0.39 -0.55 8.40 7.79 3h5tA1 ALA 82 HA -0.12 -0.01 0.32 -0.75 4.34 3.78 3h5tA1 ALA 82 HB3 -0.41 0.06 0.04 -0.04 1.41 1.05 3h5tA1 PHE 83 H -0.05 0.48 -0.48 -0.55 8.34 7.74 3h5tA1 PHE 83 HA -0.02 0.21 0.92 -0.75 4.62 4.98 3h5tA1 PHE 83 HB2 -0.01 0.02 0.03 -0.04 3.15 3.15 3h5tA1 PHE 83 HB3 -0.02 -0.02 0.09 -0.04 3.06 3.07 3h5tA1 PHE 83 HD2 -0.00 -0.02 -0.01 -0.04 7.28 7.21 3h5tA1 PHE 83 HE2 0.00 0.01 -0.04 -0.04 7.38 7.31 3h5tA1 PHE 83 HZ 0.00 0.03 -0.03 -0.04 7.32 7.28 3h5tA1 GLU 84 H -0.03 0.18 0.09 -0.55 8.60 8.30 3h5tA1 GLU 84 HA -0.01 0.25 0.98 -0.75 4.29 4.76 3h5tA1 GLU 84 HB2 -0.03 -0.05 -0.05 -0.04 2.09 1.91 3h5tA1 GLU 84 HB3 -0.02 -0.06 0.08 -0.04 1.99 1.94 3h5tA1 GLU 84 HG2 0.05 0.12 -0.20 -0.04 2.34 2.26 3h5tA1 GLU 84 HG3 0.08 0.14 -0.14 -0.04 2.34 2.38 3h5tA1 ASP 85 H -0.24 0.54 0.14 -0.55 8.40 8.29 3h5tA1 ASP 85 HA -0.23 0.09 0.79 -0.75 4.63 4.53 3h5tA1 ASP 85 HB2 -1.11 0.06 0.16 -0.04 2.71 1.78 3h5tA1 ASP 85 HB3 -0.65 0.16 0.27 -0.04 2.70 2.43 3h5tA1 MET 86 H -0.09 0.26 0.06 -0.55 8.47 8.15 3h5tA1 MET 86 HA -0.04 0.18 0.23 -0.75 4.52 4.13 3h5tA1 MET 86 HB2 -0.05 -0.09 0.11 -0.04 2.15 2.07 3h5tA1 MET 86 HB3 -0.02 -0.03 0.03 -0.04 2.03 1.97 3h5tA1 MET 86 HG2 -0.08 0.10 0.04 -0.04 2.63 2.65 3h5tA1 MET 86 HG3 -0.07 -0.02 0.03 -0.04 2.56 2.45 3h5tA1 MET 86 HE3 -0.03 0.02 -0.27 -0.04 2.10 1.78 3h5tA1 ALA 87 H -0.02 0.06 -0.22 -0.55 8.40 7.68 3h5tA1 ALA 87 HA 0.05 0.08 0.44 -0.75 4.34 4.15 3h5tA1 ALA 87 HB3 0.07 0.01 0.08 -0.04 1.41 1.53 3h5tA1 SER 88 H -0.02 0.18 -0.18 -0.55 8.46 7.90 3h5tA1 SER 88 HA 0.04 0.07 0.48 -0.75 4.49 4.33 3h5tA1 SER 88 HB2 -0.06 0.21 0.12 -0.04 3.95 4.17 3h5tA1 SER 88 HB3 0.06 0.04 -0.00 -0.04 3.93 3.99 3h5tA1 VAL 89 H -0.03 0.30 -0.22 -0.55 8.24 7.73 3h5tA1 VAL 89 HA -0.05 0.20 0.47 -0.75 4.13 4.00 3h5tA1 VAL 89 HB -0.01 -0.05 0.01 -0.04 2.12 2.03 3h5tA1 VAL 89 HG13 0.03 0.01 -0.06 -0.04 0.97 0.90 3h5tA1 VAL 89 HG23 -0.02 0.12 -0.21 -0.04 0.95 0.81 3h5tA1 ASP 90 H 0.02 0.33 -0.33 -0.55 8.40 7.88 3h5tA1 ASP 90 HA 0.01 0.11 0.50 -0.75 4.63 4.50 3h5tA1 ASP 90 HB2 0.05 0.10 0.15 -0.04 2.71 2.98 3h5tA1 ASP 90 HB3 0.04 -0.13 -0.00 -0.04 2.70 2.57 3h5tA1 PHE 91 H 0.13 0.31 -0.24 -0.55 8.34 7.99 3h5tA1 PHE 91 HA -0.05 0.30 0.39 -0.75 4.62 4.50 3h5tA1 PHE 91 HB2 -0.09 -0.04 0.12 -0.04 3.15 3.10 3h5tA1 PHE 91 HB3 -0.28 0.11 0.24 -0.04 3.06 3.09 3h5tA1 PHE 91 HD2 -0.34 0.03 -0.05 -0.04 7.28 6.87 3h5tA1 PHE 91 HE2 -0.18 0.07 -0.19 -0.04 7.38 7.04 3h5tA1 PHE 91 HZ -0.02 0.07 -0.11 -0.04 7.32 7.21 3h5tA1 LEU 92 H -0.00 0.71 -0.01 -0.55 8.37 8.52 3h5tA1 LEU 92 HA -0.34 -0.00 0.35 -0.75 4.35 3.60 3h5tA1 LEU 92 HB2 -0.08 0.08 0.13 -0.04 1.64 1.73 3h5tA1 LEU 92 HB3 -0.10 0.02 0.02 -0.04 1.64 1.54 3h5tA1 LEU 92 HG -0.03 0.07 0.10 -0.04 1.64 1.75 3h5tA1 LEU 92 HD13 -0.19 0.02 0.01 -0.04 0.93 0.72 3h5tA1 LEU 92 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.71 3h5tA1 ALA 93 H -0.06 0.33 -0.50 -0.55 8.40 7.62 3h5tA1 ALA 93 HA -0.03 0.07 0.43 -0.75 4.34 4.05 3h5tA1 ALA 93 HB3 -0.02 0.04 0.12 -0.04 1.41 1.51 3h5tA1 GLY 94 H -0.12 0.38 -0.24 -0.55 8.43 7.90 3h5tA1 GLY 94 HA2 0.02 0.00 0.43 -0.51 4.01 3.96 3h5tA1 GLY 94 HA3 -0.08 0.15 0.47 -0.51 4.01 4.04 3h5tA1 VAL 95 H -0.35 0.29 -0.14 -0.55 8.24 7.49 3h5tA1 VAL 95 HA -0.22 0.10 0.41 -0.75 4.13 3.67 3h5tA1 VAL 95 HB -0.27 0.07 0.05 -0.04 2.12 1.92 3h5tA1 VAL 95 HG13 -0.14 -0.01 -0.05 -0.04 0.97 0.73 3h5tA1 VAL 95 HG23 -0.72 0.02 0.01 -0.04 0.95 0.21 3h5tA1 ALA 96 H -0.09 0.43 -0.36 -0.55 8.40 7.83 3h5tA1 ALA 96 HA -0.04 0.05 0.50 -0.75 4.34 4.10 3h5tA1 ALA 96 HB3 -0.02 0.00 0.12 -0.04 1.41 1.47 3h5tA1 GLN 97 H 0.03 0.26 -0.26 -0.55 8.47 7.95 3h5tA1 GLN 97 HA 0.07 0.08 0.47 -0.75 4.36 4.22 3h5tA1 GLN 97 HB2 0.04 -0.05 0.08 -0.04 2.15 2.18 3h5tA1 GLN 97 HB3 0.22 0.07 0.15 -0.04 2.02 2.42 3h5tA1 GLN 97 HG2 0.27 0.02 -0.24 -0.04 2.40 2.40 3h5tA1 GLN 97 HG3 0.04 -0.00 0.03 -0.04 2.39 2.41 3h5tA1 GLN 97 HE21 -0.19 -0.07 -0.03 -0.04 6.97 6.64 3h5tA1 GLN 97 HE22 -0.11 0.04 -0.02 -0.04 7.69 7.56 3h5tA1 ALA 98 H 0.04 0.22 -0.23 -0.55 8.40 7.88 3h5tA1 ALA 98 HA -0.16 0.01 0.45 -0.75 4.34 3.88 3h5tA1 ALA 98 HB3 -0.42 -0.00 0.07 -0.04 1.41 1.01 3h5tA1 ALA 99 H -0.07 0.41 -0.08 -0.55 8.40 8.11 3h5tA1 ALA 99 HA -0.04 -0.07 0.43 -0.75 4.34 3.90 3h5tA1 ALA 99 HB3 -0.04 -0.00 0.05 -0.04 1.41 1.38 3h5tA1 GLY 100 H -0.01 0.01 0.13 -0.55 8.43 8.02 3h5tA1 GLY 100 HA2 0.01 0.29 0.65 -0.51 4.01 4.46 3h5tA1 GLY 100 HA3 0.01 -0.05 0.38 -0.51 4.01 3.84 3h5tA1 ASP 101 H -0.00 0.12 0.12 -0.55 8.40 8.08 3h5tA1 ASP 101 HA -0.00 0.18 0.63 -0.75 4.63 4.69 3h5tA1 ASP 101 HB2 -0.00 0.01 0.09 -0.04 2.71 2.77 3h5tA1 ASP 101 HB3 -0.00 0.00 0.16 -0.04 2.70 2.82 3h5tA1 THR 102 H -0.01 0.05 -0.64 -0.55 8.28 7.13 3h5tA1 THR 102 HA -0.01 0.16 0.68 -0.75 4.39 4.47 3h5tA1 THR 102 HB -0.02 -0.03 -0.04 -0.04 4.32 4.20 3h5tA1 THR 102 HG23 -0.01 0.08 -0.20 -0.04 1.22 1.04 3h5tA1 GLN 103 H -0.00 0.35 0.31 -0.55 8.47 8.58 3h5tA1 GLN 103 HA 0.00 0.03 0.43 -0.75 4.36 4.07 3h5tA1 GLN 103 HB2 0.00 -0.02 0.18 -0.04 2.15 2.27 3h5tA1 GLN 103 HB3 0.01 -0.02 0.01 -0.04 2.02 1.97 3h5tA1 GLN 103 HG2 0.00 -0.02 0.04 -0.04 2.40 2.38 3h5tA1 GLN 103 HG3 0.00 0.09 0.12 -0.04 2.39 2.56 3h5tA1 GLN 103 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 3h5tA1 GLN 103 HE22 0.00 0.06 0.01 -0.04 7.69 7.72 3h5tA1 LEU 104 H 0.01 0.15 0.18 -0.55 8.37 8.16 3h5tA1 LEU 104 HA -0.01 0.33 0.94 -0.75 4.35 4.86 3h5tA1 LEU 104 HB2 -0.01 0.13 -0.03 -0.04 1.64 1.70 3h5tA1 LEU 104 HB3 0.01 -0.06 0.16 -0.04 1.64 1.70 3h5tA1 LEU 104 HG -0.00 -0.11 -0.27 -0.04 1.64 1.22 3h5tA1 LEU 104 HD13 -0.03 0.03 -0.16 -0.04 0.93 0.73 3h5tA1 LEU 104 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.69 3h5tA1 THR 105 H 0.01 0.75 0.30 -0.55 8.28 8.79 3h5tA1 THR 105 HA 0.02 0.13 0.97 -0.75 4.39 4.76 3h5tA1 THR 105 HB 0.01 -0.00 -0.03 -0.04 4.32 4.26 3h5tA1 THR 105 HG23 0.02 -0.02 -0.24 -0.04 1.22 0.93 3h5tA1 LEU 106 H 0.03 0.19 0.16 -0.55 8.37 8.21 3h5tA1 LEU 106 HA 0.01 0.12 0.70 -0.75 4.35 4.43 3h5tA1 LEU 106 HB2 0.04 -0.02 0.16 -0.04 1.64 1.78 3h5tA1 LEU 106 HB3 -0.00 -0.03 0.03 -0.04 1.64 1.59 3h5tA1 LEU 106 HG 0.03 0.06 -0.01 -0.04 1.64 1.69 3h5tA1 LEU 106 HD13 -0.04 -0.01 0.00 -0.04 0.93 0.84 3h5tA1 LEU 106 HD23 -0.05 0.00 -0.07 -0.04 0.89 0.74 3h5tA1 ILE 107 H 0.01 0.72 0.36 -0.55 8.25 8.79 3h5tA1 ILE 107 HA 0.00 0.23 0.86 -0.75 4.18 4.52 3h5tA1 ILE 107 HB -0.01 -0.15 0.12 -0.04 1.89 1.81 3h5tA1 ILE 107 HG12 0.01 0.07 -0.22 -0.04 1.49 1.30 3h5tA1 ILE 107 HG13 0.01 0.03 -0.17 -0.04 1.21 1.05 3h5tA1 ILE 107 HG23 -0.01 0.02 -0.19 -0.04 0.93 0.71 3h5tA1 ILE 107 HD13 0.01 -0.01 -0.16 -0.04 0.88 0.69 3h5tA1 PRO 108 HA -0.04 0.19 0.68 -0.51 4.44 4.76 3h5tA1 PRO 108 HB2 -0.00 -0.01 0.18 -0.04 2.28 2.41 3h5tA1 PRO 108 HB3 -0.00 -0.12 0.15 -0.04 2.02 2.01 3h5tA1 PRO 108 HG2 0.02 0.02 0.11 -0.04 2.03 2.15 3h5tA1 PRO 108 HG3 0.02 -0.02 0.02 -0.04 2.03 2.01 3h5tA1 PRO 108 HD2 0.00 0.11 0.23 -0.04 3.68 3.98 3h5tA1 PRO 108 HD3 0.01 0.42 0.21 -0.04 3.65 4.25 3h5tA1 ALA 109 H -0.12 0.95 0.49 -0.55 8.40 9.17 3h5tA1 ALA 109 HA -0.18 0.12 0.91 -0.75 4.34 4.44 3h5tA1 ALA 109 HB3 -0.64 -0.01 -0.09 -0.04 1.41 0.63 3h5tA1 SER 110 H 0.01 0.13 0.11 -0.55 8.46 8.16 3h5tA1 SER 110 HA 0.02 0.11 0.42 -0.75 4.49 4.28 3h5tA1 SER 110 HB2 0.06 0.05 0.08 -0.04 3.95 4.10 3h5tA1 SER 110 HB3 0.10 0.00 0.13 -0.04 3.93 4.12 3h5tA1 PRO 111 HA 0.10 0.14 0.65 -0.51 4.44 4.82 3h5tA1 PRO 111 HB2 -0.20 -0.02 0.16 -0.04 2.28 2.18 3h5tA1 PRO 111 HB3 -0.13 0.23 0.20 -0.04 2.02 2.28 3h5tA1 PRO 111 HG2 -0.00 -0.06 0.01 -0.04 2.03 1.94 3h5tA1 PRO 111 HG3 -0.35 0.03 0.13 -0.04 2.03 1.79 3h5tA1 PRO 111 HD2 0.05 -0.03 0.19 -0.04 3.68 3.84 3h5tA1 PRO 111 HD3 -0.07 0.36 0.04 -0.04 3.65 3.93 3h5tA1 ALA 112 H 0.21 -0.00 -0.24 -0.55 8.40 7.82 3h5tA1 ALA 112 HA 0.36 0.12 0.47 -0.75 4.34 4.55 3h5tA1 ALA 112 HB3 0.12 -0.00 0.07 -0.04 1.41 1.56 3h5tA1 SER 113 H 0.07 0.16 0.16 -0.55 8.46 8.31 3h5tA1 SER 113 HA 0.07 0.16 0.41 -0.75 4.49 4.37 3h5tA1 SER 113 HB2 0.02 0.05 0.08 -0.04 3.95 4.06 3h5tA1 SER 113 HB3 0.05 -0.02 -0.17 -0.04 3.93 3.74 3h5tA1 SER 114 H 0.03 -0.05 -0.50 -0.55 8.46 7.39 3h5tA1 SER 114 HA -0.00 0.17 0.51 -0.75 4.49 4.41 3h5tA1 SER 114 HB2 0.00 0.03 0.05 -0.04 3.95 3.99 3h5tA1 SER 114 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.90 3h5tA1 VAL 115 H 0.03 0.33 -0.33 -0.55 8.24 7.71 3h5tA1 VAL 115 HA -0.01 -0.03 0.47 -0.75 4.13 3.81 3h5tA1 VAL 115 HB -0.01 0.10 0.06 -0.04 2.12 2.22 3h5tA1 VAL 115 HG13 -0.07 -0.01 -0.10 -0.04 0.97 0.76 3h5tA1 VAL 115 HG23 0.09 0.03 -0.02 -0.04 0.95 1.01 3h5tA1 ASP 116 H -0.05 0.05 0.25 -0.55 8.40 8.10 3h5tA1 ASP 116 HA -0.17 0.30 0.88 -0.75 4.63 4.88 3h5tA1 ASP 116 HB2 -0.00 -0.09 0.17 -0.04 2.71 2.75 3h5tA1 ASP 116 HB3 -0.02 0.17 0.04 -0.04 2.70 2.84 3h5tA1 HIS 117 H -0.07 0.24 0.16 -0.55 8.41 8.20 3h5tA1 HIS 117 HA -0.08 0.07 0.37 -0.75 4.63 4.23 3h5tA1 HIS 117 HB2 -0.03 0.01 0.12 -0.04 3.26 3.33 3h5tA1 HIS 117 HB3 -0.04 0.09 0.04 -0.04 3.20 3.25 3h5tA1 HIS 117 HD2 -0.03 0.00 0.10 -0.04 6.97 6.99 3h5tA1 HIS 117 HE1 -0.04 0.02 -0.02 -0.04 7.75 7.67 3h5tA1 VAL 118 H 0.04 0.10 -0.16 -0.55 8.24 7.67 3h5tA1 VAL 118 HA 0.03 0.16 0.40 -0.75 4.13 3.96 3h5tA1 VAL 118 HB 0.02 0.03 0.07 -0.04 2.12 2.20 3h5tA1 VAL 118 HG13 0.01 -0.00 -0.06 -0.04 0.97 0.88 3h5tA1 VAL 118 HG23 0.02 0.03 -0.04 -0.04 0.95 0.91 3h5tA1 SER 119 H -0.02 0.10 -0.23 -0.55 8.46 7.77 3h5tA1 SER 119 HA 0.02 0.12 0.47 -0.75 4.49 4.34 3h5tA1 SER 119 HB2 -0.03 0.05 0.17 -0.04 3.95 4.10 3h5tA1 SER 119 HB3 0.02 0.03 0.04 -0.04 3.93 3.98 3h5tA1 ALA 120 H -0.11 0.43 -0.07 -0.55 8.40 8.10 3h5tA1 ALA 120 HA 0.03 0.03 0.36 -0.75 4.34 4.00 3h5tA1 ALA 120 HB3 -0.46 0.01 -0.15 -0.04 1.41 0.78 3h5tA1 GLN 121 H -0.00 0.58 -0.19 -0.55 8.47 8.31 3h5tA1 GLN 121 HA 0.03 0.04 0.43 -0.75 4.36 4.11 3h5tA1 GLN 121 HB2 0.03 0.03 0.09 -0.04 2.15 2.25 3h5tA1 GLN 121 HB3 0.02 0.03 0.04 -0.04 2.02 2.07 3h5tA1 GLN 121 HG2 0.04 -0.04 0.03 -0.04 2.40 2.39 3h5tA1 GLN 121 HG3 0.04 0.09 0.14 -0.04 2.39 2.62 3h5tA1 GLN 121 HE21 -0.01 -0.02 -0.06 -0.04 6.97 6.84 3h5tA1 GLN 121 HE22 0.03 0.02 -0.09 -0.04 7.69 7.61 3h5tA1 GLN 122 H 0.03 0.33 -0.34 -0.55 8.47 7.94 3h5tA1 GLN 122 HA 0.03 0.10 0.49 -0.75 4.36 4.22 3h5tA1 GLN 122 HB2 0.03 0.07 0.15 -0.04 2.15 2.35 3h5tA1 GLN 122 HB3 0.02 -0.02 -0.01 -0.04 2.02 1.97 3h5tA1 GLN 122 HG2 0.02 -0.01 0.01 -0.04 2.40 2.37 3h5tA1 GLN 122 HG3 0.02 0.21 0.09 -0.04 2.39 2.68 3h5tA1 GLN 122 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 3h5tA1 GLN 122 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.64 3h5tA1 LEU 123 H 0.06 0.33 -0.18 -0.55 8.37 8.04 3h5tA1 LEU 123 HA 0.04 0.05 0.40 -0.75 4.35 4.09 3h5tA1 LEU 123 HB2 0.09 -0.03 0.11 -0.04 1.64 1.77 3h5tA1 LEU 123 HB3 0.15 0.08 0.17 -0.04 1.64 2.00 3h5tA1 LEU 123 HG 0.04 0.02 -0.31 -0.04 1.64 1.34 3h5tA1 LEU 123 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 3h5tA1 LEU 123 HD23 -0.04 -0.03 -0.11 -0.04 0.89 0.67 3h5tA1 VAL 124 H 0.09 0.52 -0.08 -0.55 8.24 8.22 3h5tA1 VAL 124 HA 0.05 0.01 0.29 -0.75 4.13 3.72 3h5tA1 VAL 124 HB 0.06 0.02 0.01 -0.04 2.12 2.17 3h5tA1 VAL 124 HG13 0.04 0.01 -0.30 -0.04 0.97 0.68 3h5tA1 VAL 124 HG23 0.13 0.01 -0.01 -0.04 0.95 1.03 3h5tA1 ASN 125 H 0.03 0.51 -0.22 -0.55 8.53 8.31 3h5tA1 ASN 125 HA 0.02 0.11 0.48 -0.75 4.76 4.61 3h5tA1 ASN 125 HB2 0.02 0.00 0.07 -0.04 2.88 2.93 3h5tA1 ASN 125 HB3 0.02 -0.05 0.12 -0.04 2.79 2.83 3h5tA1 ASN 125 HD21 0.02 -0.12 -0.02 -0.04 7.03 6.86 3h5tA1 ASN 125 HD22 0.02 -0.09 -0.06 -0.04 7.74 7.57 3h5tA1 ASN 126 H 0.03 0.31 -0.71 -0.55 8.53 7.61 3h5tA1 ASN 126 HA 0.02 0.16 0.83 -0.75 4.76 5.02 3h5tA1 ASN 126 HB2 0.02 0.15 0.12 -0.04 2.88 3.13 3h5tA1 ASN 126 HB3 0.02 -0.12 0.17 -0.04 2.79 2.81 3h5tA1 ASN 126 HD21 0.02 -0.16 -0.01 -0.04 7.03 6.84 3h5tA1 ASN 126 HD22 0.02 0.24 0.03 -0.04 7.74 7.99 3h5tA1 ALA 127 H 0.02 0.41 -0.36 -0.55 8.40 7.93 3h5tA1 ALA 127 HA 0.02 0.02 0.67 -0.75 4.34 4.29 3h5tA1 ALA 127 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 3h5tA1 ALA 128 H 0.01 0.15 0.01 -0.55 8.40 8.02 3h5tA1 ALA 128 HA 0.01 0.17 0.45 -0.75 4.34 4.21 3h5tA1 ALA 128 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 3h5tA1 VAL 129 H 0.01 0.63 -0.07 -0.55 8.24 8.26 3h5tA1 VAL 129 HA 0.00 0.19 0.92 -0.75 4.13 4.50 3h5tA1 VAL 129 HB 0.00 -0.04 0.07 -0.04 2.12 2.11 3h5tA1 VAL 129 HG13 0.01 -0.04 -0.51 -0.04 0.97 0.38 3h5tA1 VAL 129 HG23 0.01 0.01 -0.19 -0.04 0.95 0.73 3h5tA1 ASP 130 H 0.00 0.64 0.40 -0.55 8.40 8.90 3h5tA1 ASP 130 HA 0.00 0.15 0.73 -0.75 4.63 4.76 3h5tA1 ASP 130 HB2 -0.00 0.00 0.10 -0.04 2.71 2.77 3h5tA1 ASP 130 HB3 -0.00 0.03 0.15 -0.04 2.70 2.84 3h5tA1 GLY 131 H 0.00 0.10 0.11 -0.55 8.43 8.10 3h5tA1 GLY 131 HA2 0.00 0.28 0.52 -0.51 4.01 4.30 3h5tA1 GLY 131 HA3 -0.00 0.01 0.31 -0.51 4.01 3.82 3h5tA1 VAL 132 H 0.01 0.70 0.28 -0.55 8.24 8.68 3h5tA1 VAL 132 HA 0.02 0.16 0.99 -0.75 4.13 4.54 3h5tA1 VAL 132 HB 0.02 0.04 -0.26 -0.04 2.12 1.88 3h5tA1 VAL 132 HG13 0.03 0.03 -0.09 -0.04 0.97 0.89 3h5tA1 VAL 132 HG23 0.03 -0.05 -0.36 -0.04 0.95 0.54 3h5tA1 VAL 133 H 0.04 0.69 0.29 -0.55 8.24 8.71 3h5tA1 VAL 133 HA 0.06 0.18 0.87 -0.75 4.13 4.49 3h5tA1 VAL 133 HB 0.07 -0.02 0.24 -0.04 2.12 2.37 3h5tA1 VAL 133 HG13 0.22 -0.02 -0.22 -0.04 0.97 0.91 3h5tA1 VAL 133 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.80 3h5tA1 ILE 134 H 0.08 0.90 0.38 -0.55 8.25 9.06 3h5tA1 ILE 134 HA 0.08 -0.00 0.76 -0.75 4.18 4.26 3h5tA1 ILE 134 HB 0.07 0.05 0.19 -0.04 1.89 2.15 3h5tA1 ILE 134 HG12 0.04 -0.07 -0.08 -0.04 1.49 1.34 3h5tA1 ILE 134 HG13 0.05 0.08 -0.13 -0.04 1.21 1.17 3h5tA1 ILE 134 HG23 0.03 -0.02 -0.09 -0.04 0.93 0.81 3h5tA1 ILE 134 HD13 0.04 0.00 -0.09 -0.04 0.88 0.79 3h5tA1 TYR 135 H 0.14 0.50 0.29 -0.55 8.29 8.67 3h5tA1 TYR 135 HA -0.10 0.16 1.23 -0.75 4.56 5.09 3h5tA1 TYR 135 HB2 0.05 0.02 -0.07 -0.04 3.06 3.02 3h5tA1 TYR 135 HB3 -0.02 0.08 0.15 -0.04 2.98 3.15 3h5tA1 TYR 135 HD2 -0.40 0.02 -0.01 -0.04 7.15 6.71 3h5tA1 TYR 135 HE2 -0.33 -0.06 -0.06 -0.04 6.85 6.36 3h5tA1 SER 136 H -0.20 0.59 0.38 -0.55 8.46 8.68 3h5tA1 SER 136 HA -0.20 0.03 0.44 -0.75 4.49 4.02 3h5tA1 SER 136 HB2 -0.87 -0.05 -0.00 -0.04 3.95 2.99 3h5tA1 SER 136 HB3 -0.90 0.05 -0.08 -0.04 3.93 2.97 3h5tA1 VAL 137 H -0.07 0.54 -0.05 -0.55 8.24 8.12 3h5tA1 VAL 137 HA -0.04 0.11 0.88 -0.75 4.13 4.32 3h5tA1 VAL 137 HB -0.03 0.07 0.01 -0.04 2.12 2.12 3h5tA1 VAL 137 HG13 -0.03 0.03 -0.07 -0.04 0.97 0.86 3h5tA1 VAL 137 HG23 -0.04 -0.00 -0.22 -0.04 0.95 0.64 3h5tA1 ALA 138 H -0.27 0.09 0.08 -0.55 8.40 7.75 3h5tA1 ALA 138 HA -0.54 0.05 0.37 -0.75 4.34 3.47 3h5tA1 ALA 138 HB3 -1.13 0.01 -0.06 -0.04 1.41 0.18 3h5tA1 LYS 139 H -0.23 0.53 0.33 -0.55 8.42 8.50 3h5tA1 LYS 139 HA -0.10 0.05 0.57 -0.75 4.32 4.09 3h5tA1 LYS 139 HB2 -0.10 -0.06 0.25 -0.04 1.87 1.92 3h5tA1 LYS 139 HB3 -0.10 0.05 0.26 -0.04 1.79 1.96 3h5tA1 LYS 139 HG2 -0.07 0.02 0.05 -0.04 1.46 1.42 3h5tA1 LYS 139 HG3 -0.06 0.00 -0.07 -0.04 1.46 1.29 3h5tA1 LYS 139 HD2 -0.07 -0.12 0.11 -0.04 1.69 1.58 3h5tA1 LYS 139 HD3 -0.09 0.00 0.06 -0.04 1.68 1.61 3h5tA1 LYS 139 HE2 -0.07 -0.02 0.02 -0.04 2.99 2.88 3h5tA1 LYS 139 HE3 -0.05 -0.05 0.02 -0.04 2.99 2.86 3h5tA1 GLY 140 H -0.06 0.16 0.17 -0.55 8.43 8.15 3h5tA1 GLY 140 HA2 -0.03 0.02 0.29 -0.51 4.01 3.78 3h5tA1 GLY 140 HA3 -0.05 0.12 0.45 -0.51 4.01 4.02 3h5tA1 ASP 141 H -0.07 0.29 -0.27 -0.55 8.40 7.80 3h5tA1 ASP 141 HA -0.06 0.17 0.46 -0.75 4.63 4.45 3h5tA1 ASP 141 HB2 -0.09 0.12 0.01 -0.04 2.71 2.72 3h5tA1 ASP 141 HB3 -0.01 -0.05 0.09 -0.04 2.70 2.69 3h5tA1 PRO 142 HA -0.05 0.07 0.36 -0.51 4.44 4.31 3h5tA1 PRO 142 HB2 -0.47 -0.05 -0.15 -0.04 2.28 1.57 3h5tA1 PRO 142 HB3 -0.68 0.07 0.02 -0.04 2.02 1.38 3h5tA1 PRO 142 HG2 -0.46 -0.02 -0.07 -0.04 2.03 1.44 3h5tA1 PRO 142 HG3 -0.28 0.19 -0.12 -0.04 2.03 1.78 3h5tA1 PRO 142 HD2 -0.07 0.08 0.19 -0.04 3.68 3.83 3h5tA1 PRO 142 HD3 -0.13 0.28 0.22 -0.04 3.65 3.97 3h5tA1 HIS 143 H -0.09 0.12 -0.47 -0.55 8.41 7.43 3h5tA1 HIS 143 HA 0.00 0.09 0.40 -0.75 4.63 4.38 3h5tA1 HIS 143 HB2 -0.02 0.00 -0.05 -0.04 3.26 3.16 3h5tA1 HIS 143 HB3 -0.00 0.08 -0.06 -0.04 3.20 3.18 3h5tA1 HIS 143 HD2 0.00 0.12 0.02 -0.04 6.97 7.06 3h5tA1 HIS 143 HE1 -0.01 0.14 -0.01 -0.04 7.75 7.83 3h5tA1 ILE 144 H 0.05 0.28 -0.22 -0.55 8.25 7.81 3h5tA1 ILE 144 HA 0.04 0.10 0.35 -0.75 4.18 3.92 3h5tA1 ILE 144 HB 0.01 0.11 0.10 -0.04 1.89 2.06 3h5tA1 ILE 144 HG12 0.02 -0.11 0.04 -0.04 1.49 1.40 3h5tA1 ILE 144 HG13 -0.01 0.01 0.04 -0.04 1.21 1.21 3h5tA1 ILE 144 HG23 0.01 0.01 -0.15 -0.04 0.93 0.76 3h5tA1 ILE 144 HD13 0.02 0.02 -0.03 -0.04 0.88 0.84 3h5tA1 ASP 145 H 0.03 0.21 -0.24 -0.55 8.40 7.85 3h5tA1 ASP 145 HA 0.02 0.08 0.36 -0.75 4.63 4.33 3h5tA1 ASP 145 HB2 0.14 0.08 0.04 -0.04 2.71 2.93 3h5tA1 ASP 145 HB3 0.03 0.01 0.00 -0.04 2.70 2.70 3h5tA1 ALA 146 H 0.04 0.37 -0.32 -0.55 8.40 7.94 3h5tA1 ALA 146 HA 0.03 0.02 0.39 -0.75 4.34 4.04 3h5tA1 ALA 146 HB3 0.03 0.01 -0.05 -0.04 1.41 1.36 3h5tA1 ILE 147 H 0.05 0.50 -0.25 -0.55 8.25 8.00 3h5tA1 ILE 147 HA 0.03 0.06 0.38 -0.75 4.18 3.90 3h5tA1 ILE 147 HB 0.04 0.11 0.12 -0.04 1.89 2.12 3h5tA1 ILE 147 HG12 0.04 0.01 -0.05 -0.04 1.49 1.45 3h5tA1 ILE 147 HG13 0.06 0.10 0.02 -0.04 1.21 1.36 3h5tA1 ILE 147 HG23 0.03 -0.00 -0.17 -0.04 0.93 0.74 3h5tA1 ILE 147 HD13 0.04 -0.04 -0.12 -0.04 0.88 0.72 3h5tA1 ARG 148 H 0.02 0.35 -0.24 -0.55 8.46 8.04 3h5tA1 ARG 148 HA 0.01 0.11 0.44 -0.75 4.34 4.15 3h5tA1 ARG 148 HB2 0.01 0.03 0.08 -0.04 1.90 1.97 3h5tA1 ARG 148 HB3 0.01 0.05 0.13 -0.04 1.80 1.95 3h5tA1 ARG 148 HG2 -0.00 0.00 -0.14 -0.04 1.67 1.49 3h5tA1 ARG 148 HG3 0.00 0.05 0.01 -0.04 1.67 1.70 3h5tA1 ARG 148 HD2 -0.01 -0.04 -0.04 -0.04 3.22 3.10 3h5tA1 ARG 148 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 3h5tA1 ALA 149 H 0.01 0.50 -0.14 -0.55 8.40 8.23 3h5tA1 ALA 149 HA -0.00 0.02 0.41 -0.75 4.34 4.02 3h5tA1 ALA 149 HB3 0.00 -0.00 0.09 -0.04 1.41 1.45 3h5tA1 ARG 150 H 0.01 0.24 -0.50 -0.55 8.46 7.67 3h5tA1 ARG 150 HA 0.01 0.08 0.63 -0.75 4.34 4.30 3h5tA1 ARG 150 HB2 0.02 -0.05 0.01 -0.04 1.90 1.83 3h5tA1 ARG 150 HB3 0.02 0.05 0.06 -0.04 1.80 1.88 3h5tA1 ARG 150 HG2 0.01 0.03 -0.12 -0.04 1.67 1.55 3h5tA1 ARG 150 HG3 0.01 -0.04 0.07 -0.04 1.67 1.68 3h5tA1 ARG 150 HD2 0.02 -0.07 -0.08 -0.04 3.22 3.04 3h5tA1 ARG 150 HD3 0.02 -0.03 -0.08 -0.04 3.22 3.08 3h5tA1 GLY 151 H 0.01 0.21 -0.46 -0.55 8.43 7.64 3h5tA1 GLY 151 HA2 0.01 0.02 0.28 -0.51 4.01 3.81 3h5tA1 GLY 151 HA3 0.00 -0.00 0.40 -0.51 4.01 3.91 3h5tA1 LEU 152 H 0.01 0.33 -0.09 -0.55 8.37 8.07 3h5tA1 LEU 152 HA 0.01 0.20 0.55 -0.75 4.35 4.36 3h5tA1 LEU 152 HB2 0.02 -0.02 -0.04 -0.04 1.64 1.56 3h5tA1 LEU 152 HB3 0.02 -0.11 0.02 -0.04 1.64 1.53 3h5tA1 LEU 152 HG 0.01 0.01 -0.26 -0.04 1.64 1.36 3h5tA1 LEU 152 HD13 0.01 0.04 -0.15 -0.04 0.93 0.78 3h5tA1 LEU 152 HD23 0.02 -0.04 -0.15 -0.04 0.89 0.68 3h5tA1 PRO 153 HA 0.00 0.04 0.44 -0.51 4.44 4.41 3h5tA1 PRO 153 HB2 -0.00 -0.08 0.18 -0.04 2.28 2.34 3h5tA1 PRO 153 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 3h5tA1 PRO 153 HG2 -0.00 0.08 0.19 -0.04 2.03 2.26 3h5tA1 PRO 153 HG3 -0.00 0.04 0.14 -0.04 2.03 2.16 3h5tA1 PRO 153 HD2 0.00 0.20 0.26 -0.04 3.68 4.10 3h5tA1 PRO 153 HD3 0.00 0.27 0.36 -0.04 3.65 4.24 3h5tA1 ALA 154 H 0.01 0.26 0.29 -0.55 8.40 8.41 3h5tA1 ALA 154 HA 0.02 0.18 0.99 -0.75 4.34 4.77 3h5tA1 ALA 154 HB3 0.03 -0.01 -0.07 -0.04 1.41 1.31 3h5tA1 VAL 155 H 0.03 0.44 0.39 -0.55 8.24 8.55 3h5tA1 VAL 155 HA 0.04 0.26 0.87 -0.75 4.13 4.55 3h5tA1 VAL 155 HB 0.00 0.02 -0.10 -0.04 2.12 2.00 3h5tA1 VAL 155 HG13 0.03 0.02 -0.01 -0.04 0.97 0.97 3h5tA1 VAL 155 HG23 0.03 0.01 -0.14 -0.04 0.95 0.80 3h5tA1 ILE 156 H 0.10 0.98 0.29 -0.55 8.25 9.07 3h5tA1 ILE 156 HA 0.10 0.18 1.12 -0.75 4.18 4.83 3h5tA1 ILE 156 HB 0.26 0.09 0.06 -0.04 1.89 2.26 3h5tA1 ILE 156 HG12 0.07 -0.07 -0.07 -0.04 1.49 1.38 3h5tA1 ILE 156 HG13 0.08 -0.04 -0.34 -0.04 1.21 0.87 3h5tA1 ILE 156 HG23 0.23 0.05 -0.47 -0.04 0.93 0.70 3h5tA1 ILE 156 HD13 0.05 0.06 -0.06 -0.04 0.88 0.89 3h5tA1 ALA 157 H 0.10 0.72 0.41 -0.55 8.40 9.09 3h5tA1 ALA 157 HA -0.08 0.27 1.10 -0.75 4.34 4.88 3h5tA1 ALA 157 HB3 0.13 -0.02 0.07 -0.04 1.41 1.56 3h5tA1 ASP 158 H -0.22 0.68 0.31 -0.55 8.40 8.61 3h5tA1 ASP 158 HA -0.07 -0.02 0.49 -0.75 4.63 4.27 3h5tA1 ASP 158 HB2 -0.15 0.18 -0.10 -0.04 2.71 2.59 3h5tA1 ASP 158 HB3 -0.10 -0.02 0.08 -0.04 2.70 2.63 3h5tA1 GLN 159 H 0.06 0.73 -0.08 -0.55 8.47 8.63 3h5tA1 GLN 159 HA 0.27 -0.04 0.24 -0.75 4.36 4.08 3h5tA1 GLN 159 HB2 0.00 -0.02 0.06 -0.04 2.15 2.15 3h5tA1 GLN 159 HB3 0.06 0.09 -0.18 -0.04 2.02 1.95 3h5tA1 GLN 159 HG2 -0.06 -0.15 -0.14 -0.04 2.40 2.01 3h5tA1 GLN 159 HG3 -0.04 0.17 -0.34 -0.04 2.39 2.15 3h5tA1 GLN 159 HE21 0.04 -0.00 -0.10 -0.04 6.97 6.87 3h5tA1 GLN 159 HE22 -0.10 -0.08 -0.12 -0.04 7.69 7.36 3h5tA1 PRO 160 HA -0.04 -0.08 0.40 -0.51 4.44 4.21 3h5tA1 PRO 160 HB2 -0.08 0.10 -0.02 -0.04 2.28 2.24 3h5tA1 PRO 160 HB3 -0.08 0.04 -0.12 -0.04 2.02 1.82 3h5tA1 PRO 160 HG2 -0.03 0.05 0.01 -0.04 2.03 2.02 3h5tA1 PRO 160 HG3 -0.03 -0.03 0.02 -0.04 2.03 1.95 3h5tA1 PRO 160 HD2 0.03 0.08 0.22 -0.04 3.68 3.97 3h5tA1 PRO 160 HD3 -0.02 0.12 0.18 -0.04 3.65 3.88 3h5tA1 ALA 161 H -0.20 0.05 0.13 -0.55 8.40 7.83 3h5tA1 ALA 161 HA -1.20 0.16 0.53 -0.75 4.34 3.08 3h5tA1 ALA 161 HB3 -0.56 0.00 0.05 -0.04 1.41 0.86 3h5tA1 ARG 162 H -0.43 0.14 0.11 -0.55 8.46 7.73 3h5tA1 ARG 162 HA -0.13 0.05 0.28 -0.75 4.34 3.79 3h5tA1 ARG 162 HB2 -0.13 0.16 -0.16 -0.04 1.90 1.73 3h5tA1 ARG 162 HB3 -0.09 0.01 0.16 -0.04 1.80 1.84 3h5tA1 ARG 162 HG2 -0.10 0.04 -0.01 -0.04 1.67 1.56 3h5tA1 ARG 162 HG3 -0.19 -0.11 -0.14 -0.04 1.67 1.19 3h5tA1 ARG 162 HD2 -0.07 0.03 -0.02 -0.04 3.22 3.12 3h5tA1 ARG 162 HD3 -0.07 -0.01 -0.04 -0.04 3.22 3.06 3h5tA1 GLU 163 H -0.10 0.20 -0.11 -0.55 8.60 8.04 3h5tA1 GLU 163 HA -0.04 0.10 0.77 -0.75 4.29 4.36 3h5tA1 GLU 163 HB2 -0.02 0.08 0.02 -0.04 2.09 2.13 3h5tA1 GLU 163 HB3 -0.01 0.09 -0.09 -0.04 1.99 1.93 3h5tA1 GLU 163 HG2 -0.06 0.03 -0.29 -0.04 2.34 1.99 3h5tA1 GLU 163 HG3 -0.02 -0.01 -0.08 -0.04 2.34 2.20 3h5tA1 GLU 164 H -0.02 0.12 0.08 -0.55 8.60 8.23 3h5tA1 GLU 164 HA -0.01 0.02 0.45 -0.75 4.29 4.00 3h5tA1 GLU 164 HB2 -0.02 -0.00 0.07 -0.04 2.09 2.10 3h5tA1 GLU 164 HB3 -0.01 0.01 0.10 -0.04 1.99 2.04 3h5tA1 GLU 164 HG2 -0.00 0.09 -0.23 -0.04 2.34 2.16 3h5tA1 GLU 164 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.28 3h5tA1 GLY 165 H -0.00 0.09 0.15 -0.55 8.43 8.12 3h5tA1 GLY 165 HA2 -0.00 -0.00 0.33 -0.51 4.01 3.83 3h5tA1 GLY 165 HA3 -0.00 0.09 0.41 -0.51 4.01 4.00 3h5tA1 MET 166 H 0.01 0.19 -0.41 -0.55 8.47 7.70 3h5tA1 MET 166 HA 0.02 0.44 1.03 -0.75 4.52 5.25 3h5tA1 MET 166 HB2 0.02 -0.09 -0.10 -0.04 2.15 1.94 3h5tA1 MET 166 HB3 0.04 -0.05 -0.09 -0.04 2.03 1.89 3h5tA1 MET 166 HG2 0.02 0.12 -0.11 -0.04 2.63 2.62 3h5tA1 MET 166 HG3 0.01 0.07 -0.41 -0.04 2.56 2.19 3h5tA1 MET 166 HE3 0.01 0.03 -0.11 -0.04 2.10 2.00 3h5tA1 PRO 167 HA 0.05 0.19 0.58 -0.51 4.44 4.75 3h5tA1 PRO 167 HB2 0.01 -0.08 0.06 -0.04 2.28 2.22 3h5tA1 PRO 167 HB3 -0.01 0.15 0.03 -0.04 2.02 2.15 3h5tA1 PRO 167 HG2 -0.05 0.05 -0.02 -0.04 2.03 1.97 3h5tA1 PRO 167 HG3 -0.04 -0.01 -0.04 -0.04 2.03 1.90 3h5tA1 PRO 167 HD2 0.00 0.34 0.28 -0.04 3.68 4.26 3h5tA1 PRO 167 HD3 -0.01 0.10 -0.14 -0.04 3.65 3.56 3h5tA1 PHE 168 H 0.17 0.65 0.41 -0.55 8.34 9.01 3h5tA1 PHE 168 HA 0.02 0.31 1.06 -0.75 4.62 5.25 3h5tA1 PHE 168 HB2 0.00 0.10 0.05 -0.04 3.15 3.27 3h5tA1 PHE 168 HB3 0.01 -0.04 0.26 -0.04 3.06 3.24 3h5tA1 PHE 168 HD2 0.01 0.06 -0.17 -0.04 7.28 7.14 3h5tA1 PHE 168 HE2 -0.00 -0.05 -0.48 -0.04 7.38 6.80 3h5tA1 PHE 168 HZ -0.01 0.05 -0.15 -0.04 7.32 7.17 3h5tA1 ILE 169 H -0.36 0.62 0.34 -0.55 8.25 8.31 3h5tA1 ILE 169 HA -0.21 0.24 1.08 -0.75 4.18 4.54 3h5tA1 ILE 169 HB -0.06 -0.03 0.18 -0.04 1.89 1.94 3h5tA1 ILE 169 HG12 -0.03 0.03 -0.21 -0.04 1.49 1.24 3h5tA1 ILE 169 HG13 -0.03 0.04 -0.35 -0.04 1.21 0.83 3h5tA1 ILE 169 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.73 3h5tA1 ILE 169 HD13 0.00 0.00 -0.28 -0.04 0.88 0.56 3h5tA1 ALA 170 H -0.25 0.65 0.35 -0.55 8.40 8.60 3h5tA1 ALA 170 HA -0.13 0.02 0.50 -0.75 4.34 3.97 3h5tA1 ALA 170 HB3 -0.38 -0.00 0.05 -0.04 1.41 1.04 3h5tA1 PRO 171 HA 0.05 0.31 0.76 -0.51 4.44 5.05 3h5tA1 PRO 171 HB2 0.12 0.01 -0.05 -0.04 2.28 2.32 3h5tA1 PRO 171 HB3 0.08 0.08 -0.05 -0.04 2.02 2.09 3h5tA1 PRO 171 HG2 0.12 -0.05 -0.09 -0.04 2.03 1.97 3h5tA1 PRO 171 HG3 0.18 0.02 -0.03 -0.04 2.03 2.16 3h5tA1 PRO 171 HD2 0.01 0.09 0.27 -0.04 3.68 4.01 3h5tA1 PRO 171 HD3 0.04 0.12 0.11 -0.04 3.65 3.88 3h5tA1 ASN 172 H 0.07 0.26 0.14 -0.55 8.53 8.45 3h5tA1 ASN 172 HA 0.08 0.13 0.66 -0.75 4.76 4.88 3h5tA1 ASN 172 HB2 0.06 0.12 0.11 -0.04 2.88 3.13 3h5tA1 ASN 172 HB3 0.06 0.01 0.22 -0.04 2.79 3.03 3h5tA1 ASN 172 HD21 0.03 0.05 -0.01 -0.04 7.03 7.05 3h5tA1 ASN 172 HD22 0.04 0.10 0.02 -0.04 7.74 7.85 3h5tA1 ASN 173 H 0.06 0.28 0.14 -0.55 8.53 8.46 3h5tA1 ASN 173 HA 0.09 0.09 0.40 -0.75 4.76 4.59 3h5tA1 ASN 173 HB2 -0.02 -0.06 0.10 -0.04 2.88 2.86 3h5tA1 ASN 173 HB3 -0.11 0.06 -0.07 -0.04 2.79 2.63 3h5tA1 ASN 173 HD21 0.01 0.06 0.06 -0.04 7.03 7.12 3h5tA1 ASN 173 HD22 0.03 -0.04 0.10 -0.04 7.74 7.78 3h5tA1 ARG 174 H 0.02 0.09 -0.07 -0.55 8.46 7.95 3h5tA1 ARG 174 HA -0.02 0.22 0.42 -0.75 4.34 4.20 3h5tA1 ARG 174 HB2 0.00 -0.07 0.12 -0.04 1.90 1.91 3h5tA1 ARG 174 HB3 -0.00 0.07 -0.04 -0.04 1.80 1.78 3h5tA1 ARG 174 HG2 -0.03 0.03 0.03 -0.04 1.67 1.67 3h5tA1 ARG 174 HG3 -0.03 0.07 0.13 -0.04 1.67 1.80 3h5tA1 ARG 174 HD2 -0.02 0.03 -0.04 -0.04 3.22 3.15 3h5tA1 ARG 174 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 3h5tA1 LYS 175 H 0.03 -0.01 -0.46 -0.55 8.42 7.43 3h5tA1 LYS 175 HA 0.01 0.18 0.61 -0.75 4.32 4.36 3h5tA1 LYS 175 HB2 0.04 -0.01 0.08 -0.04 1.87 1.94 3h5tA1 LYS 175 HB3 0.03 0.05 -0.02 -0.04 1.79 1.81 3h5tA1 LYS 175 HG2 0.01 0.07 -0.03 -0.04 1.46 1.47 3h5tA1 LYS 175 HG3 0.02 -0.10 -0.06 -0.04 1.46 1.28 3h5tA1 LYS 175 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 3h5tA1 LYS 175 HD3 0.02 0.04 -0.00 -0.04 1.68 1.69 3h5tA1 LYS 175 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 3h5tA1 LYS 175 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 3h5tA1 ALA 176 H 0.10 0.61 0.08 -0.55 8.40 8.64 3h5tA1 ALA 176 HA 0.08 0.05 0.36 -0.75 4.34 4.08 3h5tA1 ALA 176 HB3 0.25 -0.03 0.01 -0.04 1.41 1.61 3h5tA1 ILE 177 H 0.13 0.38 -0.42 -0.55 8.25 7.79 3h5tA1 ILE 177 HA 0.26 0.04 0.52 -0.75 4.18 4.25 3h5tA1 ILE 177 HB 0.07 0.00 0.08 -0.04 1.89 2.00 3h5tA1 ILE 177 HG12 -0.02 0.18 0.00 -0.04 1.49 1.61 3h5tA1 ILE 177 HG13 0.04 -0.12 0.03 -0.04 1.21 1.12 3h5tA1 ILE 177 HG23 -0.04 0.08 -0.19 -0.04 0.93 0.73 3h5tA1 ILE 177 HD13 0.23 -0.00 -0.03 -0.04 0.88 1.04 3h5tA1 ALA 178 H 0.00 0.30 -0.33 -0.55 8.40 7.83 3h5tA1 ALA 178 HA -0.09 0.03 0.30 -0.75 4.34 3.83 3h5tA1 ALA 178 HB3 -0.05 0.04 0.11 -0.04 1.41 1.47 3h5tA1 PRO 179 HA -0.35 0.05 0.35 -0.51 4.44 3.98 3h5tA1 PRO 179 HB2 -0.47 0.01 -0.05 -0.04 2.28 1.73 3h5tA1 PRO 179 HB3 -0.60 0.01 0.05 -0.04 2.02 1.43 3h5tA1 PRO 179 HG2 -0.05 0.01 0.01 -0.04 2.03 1.96 3h5tA1 PRO 179 HG3 -0.11 0.03 0.03 -0.04 2.03 1.94 3h5tA1 PRO 179 HD2 -0.04 0.29 -0.36 -0.04 3.68 3.53 3h5tA1 PRO 179 HD3 -0.05 0.21 0.06 -0.04 3.65 3.83 3h5tA1 ALA 180 H -0.16 0.36 -0.47 -0.55 8.40 7.59 3h5tA1 ALA 180 HA -0.09 0.08 0.48 -0.75 4.34 4.05 3h5tA1 ALA 180 HB3 0.14 0.02 0.01 -0.04 1.41 1.54 3h5tA1 ALA 181 H -0.07 0.43 0.04 -0.55 8.40 8.25 3h5tA1 ALA 181 HA 0.18 0.05 0.40 -0.75 4.34 4.21 3h5tA1 ALA 181 HB3 -0.36 0.02 0.09 -0.04 1.41 1.12 3h5tA1 GLN 182 H -0.08 0.67 -0.11 -0.55 8.47 8.40 3h5tA1 GLN 182 HA 0.04 0.07 0.36 -0.75 4.36 4.07 3h5tA1 GLN 182 HB2 -0.07 0.05 0.02 -0.04 2.15 2.11 3h5tA1 GLN 182 HB3 -0.14 0.03 0.01 -0.04 2.02 1.88 3h5tA1 GLN 182 HG2 -0.05 -0.03 -0.07 -0.04 2.40 2.22 3h5tA1 GLN 182 HG3 -0.02 -0.02 -0.17 -0.04 2.39 2.14 3h5tA1 GLN 182 HE21 0.03 0.07 -0.02 -0.04 6.97 7.01 3h5tA1 GLN 182 HE22 0.02 -0.08 0.02 -0.04 7.69 7.62 3h5tA1 ALA 183 H -0.13 0.40 -0.34 -0.55 8.40 7.79 3h5tA1 ALA 183 HA 0.02 -0.01 0.34 -0.75 4.34 3.94 3h5tA1 ALA 183 HB3 0.06 0.04 0.08 -0.04 1.41 1.56 3h5tA1 LEU 184 H 0.09 0.32 -0.53 -0.55 8.37 7.70 3h5tA1 LEU 184 HA 0.06 0.07 0.39 -0.75 4.35 4.12 3h5tA1 LEU 184 HB2 0.19 0.20 0.10 -0.04 1.64 2.09 3h5tA1 LEU 184 HB3 0.01 -0.04 -0.11 -0.04 1.64 1.46 3h5tA1 LEU 184 HG 0.09 0.14 -0.06 -0.04 1.64 1.77 3h5tA1 LEU 184 HD13 0.12 -0.04 -0.18 -0.04 0.93 0.79 3h5tA1 LEU 184 HD23 -0.11 -0.01 -0.17 -0.04 0.89 0.56 3h5tA1 ILE 185 H 0.12 0.41 -0.11 -0.55 8.25 8.12 3h5tA1 ILE 185 HA 0.05 0.18 0.46 -0.75 4.18 4.11 3h5tA1 ILE 185 HB 0.08 0.06 0.15 -0.04 1.89 2.14 3h5tA1 ILE 185 HG12 0.28 0.19 0.02 -0.04 1.49 1.94 3h5tA1 ILE 185 HG13 0.23 -0.00 -0.10 -0.04 1.21 1.29 3h5tA1 ILE 185 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.87 3h5tA1 ILE 185 HD13 0.03 0.01 -0.00 -0.04 0.88 0.88 3h5tA1 ASP 186 H 0.06 0.62 -0.13 -0.55 8.40 8.40 3h5tA1 ASP 186 HA 0.03 0.04 0.40 -0.75 4.63 4.34 3h5tA1 ASP 186 HB2 0.04 0.08 0.06 -0.04 2.71 2.86 3h5tA1 ASP 186 HB3 0.03 -0.07 0.06 -0.04 2.70 2.68 3h5tA1 ALA 187 H 0.10 0.31 -0.70 -0.55 8.40 7.56 3h5tA1 ALA 187 HA 0.04 0.07 0.71 -0.75 4.34 4.41 3h5tA1 ALA 187 HB3 0.19 -0.00 0.03 -0.04 1.41 1.58 3h5tA1 GLY 188 H 0.03 0.47 -0.43 -0.55 8.43 7.95 3h5tA1 GLY 188 HA2 -0.02 0.05 0.28 -0.51 4.01 3.81 3h5tA1 GLY 188 HA3 -0.07 -0.00 0.36 -0.51 4.01 3.78 3h5tA1 HIS 189 H 0.12 0.36 -0.15 -0.55 8.41 8.19 3h5tA1 HIS 189 HA -0.04 0.05 0.58 -0.75 4.63 4.46 3h5tA1 HIS 189 HB2 -0.05 0.10 -0.06 -0.04 3.26 3.21 3h5tA1 HIS 189 HB3 -0.08 -0.13 -0.18 -0.04 3.20 2.77 3h5tA1 HIS 189 HD2 0.00 -0.02 -0.08 -0.04 6.97 6.83 3h5tA1 HIS 189 HE1 -0.01 0.10 -0.00 -0.04 7.75 7.79 3h5tA1 ARG 190 H -0.02 -0.05 0.20 -0.55 8.46 8.04 3h5tA1 ARG 190 HA -0.12 0.20 0.80 -0.75 4.34 4.46 3h5tA1 ARG 190 HB2 -0.04 -0.00 0.02 -0.04 1.90 1.83 3h5tA1 ARG 190 HB3 -0.05 -0.05 0.03 -0.04 1.80 1.69 3h5tA1 ARG 190 HG2 -0.04 0.11 -0.49 -0.04 1.67 1.22 3h5tA1 ARG 190 HG3 -0.03 -0.03 -0.09 -0.04 1.67 1.48 3h5tA1 ARG 190 HD2 -0.04 -0.09 -0.04 -0.04 3.22 3.01 3h5tA1 ARG 190 HD3 -0.06 0.14 0.01 -0.04 3.22 3.28 3h5tA1 LYS 191 H -0.02 -0.01 0.13 -0.55 8.42 7.97 3h5tA1 LYS 191 HA -0.05 0.21 0.77 -0.75 4.32 4.50 3h5tA1 LYS 191 HB2 0.01 -0.03 0.30 -0.04 1.87 2.11 3h5tA1 LYS 191 HB3 -0.00 0.03 0.07 -0.04 1.79 1.85 3h5tA1 LYS 191 HG2 -0.02 0.03 -0.05 -0.04 1.46 1.39 3h5tA1 LYS 191 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.40 3h5tA1 LYS 191 HD2 0.01 0.16 0.02 -0.04 1.69 1.84 3h5tA1 LYS 191 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.55 3h5tA1 LYS 191 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3h5tA1 LYS 191 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 3h5tA1 ILE 192 H -0.15 0.36 -0.18 -0.55 8.25 7.73 3h5tA1 ILE 192 HA -0.09 0.26 0.95 -0.75 4.18 4.55 3h5tA1 ILE 192 HB -0.47 -0.00 -0.10 -0.04 1.89 1.28 3h5tA1 ILE 192 HG12 -0.17 0.00 -0.34 -0.04 1.49 0.94 3h5tA1 ILE 192 HG13 -0.23 -0.18 -0.67 -0.04 1.21 0.09 3h5tA1 ILE 192 HG23 -0.06 0.02 -0.20 -0.04 0.93 0.64 3h5tA1 ILE 192 HD13 -0.75 0.05 -0.25 -0.04 0.88 -0.11 3h5tA1 GLY 193 H -0.04 0.51 0.41 -0.55 8.43 8.76 3h5tA1 GLY 193 HA2 -0.07 0.29 0.94 -0.51 4.01 4.66 3h5tA1 GLY 193 HA3 -0.06 -0.00 0.35 -0.51 4.01 3.78 3h5tA1 ILE 194 H -0.02 0.63 0.34 -0.55 8.25 8.65 3h5tA1 ILE 194 HA 0.04 0.29 1.06 -0.75 4.18 4.82 3h5tA1 ILE 194 HB 0.03 0.01 0.07 -0.04 1.89 1.96 3h5tA1 ILE 194 HG12 0.15 0.01 -0.10 -0.04 1.49 1.51 3h5tA1 ILE 194 HG13 0.14 0.01 -0.48 -0.04 1.21 0.84 3h5tA1 ILE 194 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.75 3h5tA1 ILE 194 HD13 0.11 -0.01 -0.11 -0.04 0.88 0.83 3h5tA1 LEU 195 H 0.02 0.52 0.31 -0.55 8.37 8.68 3h5tA1 LEU 195 HA 0.01 0.34 1.01 -0.75 4.35 4.96 3h5tA1 LEU 195 HB2 0.02 -0.10 0.00 -0.04 1.64 1.53 3h5tA1 LEU 195 HB3 0.02 -0.07 -0.05 -0.04 1.64 1.50 3h5tA1 LEU 195 HG -0.00 0.02 -0.39 -0.04 1.64 1.23 3h5tA1 LEU 195 HD13 -0.00 -0.00 -0.17 -0.04 0.93 0.71 3h5tA1 LEU 195 HD23 -0.01 0.03 -0.08 -0.04 0.89 0.79 3h5tA1 SER 196 H 0.01 0.62 0.38 -0.55 8.46 8.92 3h5tA1 SER 196 HA -0.01 -0.02 0.89 -0.75 4.49 4.59 3h5tA1 SER 196 HB2 -0.00 0.06 -0.10 -0.04 3.95 3.87 3h5tA1 SER 196 HB3 -0.03 0.11 0.00 -0.04 3.93 3.98 3h5tA1 ILE 197 H -0.05 0.09 0.09 -0.55 8.25 7.83 3h5tA1 ILE 197 HA -0.03 0.21 0.82 -0.75 4.18 4.42 3h5tA1 ILE 197 HB -0.13 -0.03 0.17 -0.04 1.89 1.85 3h5tA1 ILE 197 HG12 -0.06 -0.09 0.01 -0.04 1.49 1.31 3h5tA1 ILE 197 HG13 -0.14 0.16 -0.12 -0.04 1.21 1.07 3h5tA1 ILE 197 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.80 3h5tA1 ILE 197 HD13 -0.07 -0.01 -0.00 -0.04 0.88 0.76 3h5tA1 ARG 198 H -0.29 0.16 0.13 -0.55 8.46 7.90 3h5tA1 ARG 198 HA -0.19 -0.06 0.29 -0.75 4.34 3.63 3h5tA1 ARG 198 HB2 -0.78 0.19 0.29 -0.04 1.90 1.56 3h5tA1 ARG 198 HB3 -1.03 -0.03 0.14 -0.04 1.80 0.84 3h5tA1 ARG 198 HG2 -0.74 -0.08 -0.18 -0.04 1.67 0.63 3h5tA1 ARG 198 HG3 -0.84 -0.03 0.11 -0.04 1.67 0.87 3h5tA1 ARG 198 HD2 -1.01 -0.04 0.01 -0.04 3.22 2.13 3h5tA1 ARG 198 HD3 -0.88 0.11 0.01 -0.04 3.22 2.43 3h5tA1 LEU 199 H 0.03 0.09 0.14 -0.55 8.37 8.09 3h5tA1 LEU 199 HA 0.06 0.17 0.89 -0.75 4.35 4.72 3h5tA1 LEU 199 HB2 0.08 0.00 0.01 -0.04 1.64 1.70 3h5tA1 LEU 199 HB3 0.08 0.03 -0.00 -0.04 1.64 1.70 3h5tA1 LEU 199 HG 0.00 0.16 -0.17 -0.04 1.64 1.59 3h5tA1 LEU 199 HD13 0.03 0.00 -0.19 -0.04 0.93 0.73 3h5tA1 LEU 199 HD23 0.02 0.01 -0.11 -0.04 0.89 0.76 3h5tA1 ASP 200 H 0.24 0.19 0.10 -0.55 8.40 8.38 3h5tA1 ASP 200 HA 0.36 0.05 0.56 -0.75 4.63 4.85 3h5tA1 ASP 200 HB2 0.15 0.06 -0.36 -0.04 2.71 2.52 3h5tA1 ASP 200 HB3 0.18 0.06 -0.08 -0.04 2.70 2.82 3h5tA1 ARG 201 H 0.19 0.15 0.13 -0.55 8.46 8.38 3h5tA1 ARG 201 HA 0.46 0.19 0.42 -0.75 4.34 4.66 3h5tA1 ARG 201 HB2 0.11 -0.05 0.13 -0.04 1.90 2.05 3h5tA1 ARG 201 HB3 0.17 0.00 -0.03 -0.04 1.80 1.90 3h5tA1 ARG 201 HG2 0.09 0.04 -0.00 -0.04 1.67 1.75 3h5tA1 ARG 201 HG3 0.05 -0.05 0.09 -0.04 1.67 1.71 3h5tA1 ARG 201 HD2 -0.01 0.07 -0.01 -0.04 3.22 3.23 3h5tA1 ARG 201 HD3 0.03 -0.01 0.05 -0.04 3.22 3.24 3h5tA1 ALA 202 H 0.13 0.06 -0.04 -0.55 8.40 8.00 3h5tA1 ALA 202 HA -0.05 -0.06 0.48 -0.75 4.34 3.96 3h5tA1 ALA 202 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 3h5tA1 ASN 203 H -0.47 0.01 0.26 -0.55 8.53 7.79 3h5tA1 ASN 203 HA -1.92 0.03 0.37 -0.75 4.76 2.48 3h5tA1 ASN 203 HB2 -1.39 0.00 0.16 -0.04 2.88 1.61 3h5tA1 ASN 203 HB3 -0.53 -0.01 0.13 -0.04 2.79 2.34 3h5tA1 ASN 203 HD21 -0.15 -0.04 -0.03 -0.04 7.03 6.78 3h5tA1 ASN 203 HD22 -0.86 0.02 0.02 -0.04 7.74 6.87 3h5tA1 ASN 204 H -0.18 0.08 0.12 -0.55 8.53 8.01 3h5tA1 ASN 204 HA -0.05 0.07 0.51 -0.75 4.76 4.53 3h5tA1 ASN 204 HB2 0.00 0.17 -0.10 -0.04 2.88 2.91 3h5tA1 ASN 204 HB3 0.10 -0.09 -0.04 -0.04 2.79 2.72 3h5tA1 ASN 204 HD21 0.01 0.17 -0.03 -0.04 7.03 7.14 3h5tA1 ASN 204 HD22 -0.00 -0.02 0.04 -0.04 7.74 7.72 3h5tA1 ASP 205 H 0.00 0.27 0.16 -0.55 8.40 8.29 3h5tA1 ASP 205 HA 0.09 0.20 0.93 -0.75 4.63 5.09 3h5tA1 ASP 205 HB2 0.01 0.02 0.11 -0.04 2.71 2.81 3h5tA1 ASP 205 HB3 0.02 0.05 0.10 -0.04 2.70 2.83 3h5tA1 GLY 206 H 0.04 0.51 0.34 -0.55 8.43 8.77 3h5tA1 GLY 206 HA2 0.01 0.02 0.37 -0.51 4.01 3.90 3h5tA1 GLY 206 HA3 0.01 0.11 0.68 -0.51 4.01 4.30 3h5tA1 GLU 207 H 0.02 0.10 0.16 -0.55 8.60 8.33 3h5tA1 GLU 207 HA 0.03 0.10 0.39 -0.75 4.29 4.05 3h5tA1 GLU 207 HB2 0.04 0.03 0.12 -0.04 2.09 2.23 3h5tA1 GLU 207 HB3 0.02 -0.03 0.11 -0.04 1.99 2.04 3h5tA1 GLU 207 HG2 0.02 -0.07 -0.53 -0.04 2.34 1.72 3h5tA1 GLU 207 HG3 0.03 0.06 -0.03 -0.04 2.34 2.36 3h5tA1 VAL 208 H 0.02 0.58 0.37 -0.55 8.24 8.65 3h5tA1 VAL 208 HA 0.03 0.07 0.84 -0.75 4.13 4.31 3h5tA1 VAL 208 HB 0.02 0.08 0.07 -0.04 2.12 2.25 3h5tA1 VAL 208 HG13 0.03 -0.01 -0.22 -0.04 0.97 0.72 3h5tA1 VAL 208 HG23 0.03 0.00 -0.26 -0.04 0.95 0.69 3h5tA1 THR 209 H 0.02 0.10 0.09 -0.55 8.28 7.94 3h5tA1 THR 209 HA 0.02 0.24 0.62 -0.75 4.39 4.52 3h5tA1 THR 209 HB 0.01 0.01 0.12 -0.04 4.32 4.41 3h5tA1 THR 209 HG23 0.01 0.06 -0.02 -0.04 1.22 1.23 3h5tA1 ARG 210 H 0.01 0.23 0.16 -0.55 8.46 8.31 3h5tA1 ARG 210 HA 0.01 0.13 0.34 -0.75 4.34 4.07 3h5tA1 ARG 210 HB2 0.01 0.10 0.13 -0.04 1.90 2.10 3h5tA1 ARG 210 HB3 0.01 -0.04 0.12 -0.04 1.80 1.85 3h5tA1 ARG 210 HG2 0.01 -0.01 -0.20 -0.04 1.67 1.43 3h5tA1 ARG 210 HG3 0.01 0.01 0.03 -0.04 1.67 1.67 3h5tA1 ARG 210 HD2 0.01 0.04 -0.01 -0.04 3.22 3.22 3h5tA1 ARG 210 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.17 3h5tA1 GLU 211 H 0.01 0.06 -0.25 -0.55 8.60 7.87 3h5tA1 GLU 211 HA 0.01 0.12 0.35 -0.75 4.29 4.02 3h5tA1 GLU 211 HB2 0.01 0.02 0.05 -0.04 2.09 2.13 3h5tA1 GLU 211 HB3 0.01 -0.04 0.01 -0.04 1.99 1.93 3h5tA1 GLU 211 HG2 0.01 0.02 -0.20 -0.04 2.34 2.12 3h5tA1 GLU 211 HG3 0.01 0.03 -0.01 -0.04 2.34 2.33 3h5tA1 ARG 212 H 0.02 0.05 -0.21 -0.55 8.46 7.77 3h5tA1 ARG 212 HA 0.03 0.06 0.30 -0.75 4.34 3.97 3h5tA1 ARG 212 HB2 0.03 -0.03 0.07 -0.04 1.90 1.92 3h5tA1 ARG 212 HB3 0.03 0.07 0.05 -0.04 1.80 1.91 3h5tA1 ARG 212 HG2 0.06 0.00 -0.27 -0.04 1.67 1.42 3h5tA1 ARG 212 HG3 0.06 -0.01 -0.05 -0.04 1.67 1.62 3h5tA1 ARG 212 HD2 0.04 0.03 -0.05 -0.04 3.22 3.21 3h5tA1 ARG 212 HD3 0.05 0.01 -0.05 -0.04 3.22 3.19 3h5tA1 LEU 213 H 0.02 0.47 -0.32 -0.55 8.37 7.99 3h5tA1 LEU 213 HA 0.02 -0.00 0.35 -0.75 4.35 3.97 3h5tA1 LEU 213 HB2 0.02 0.01 -0.06 -0.04 1.64 1.56 3h5tA1 LEU 213 HB3 0.01 0.08 0.08 -0.04 1.64 1.78 3h5tA1 LEU 213 HG 0.00 0.02 -0.25 -0.04 1.64 1.37 3h5tA1 LEU 213 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.83 3h5tA1 LEU 213 HD23 0.01 0.01 -0.11 -0.04 0.89 0.75 3h5tA1 GLU 214 H 0.01 0.64 -0.01 -0.55 8.60 8.70 3h5tA1 GLU 214 HA 0.00 0.01 0.39 -0.75 4.29 3.94 3h5tA1 GLU 214 HB2 0.01 -0.01 0.11 -0.04 2.09 2.15 3h5tA1 GLU 214 HB3 0.01 0.04 0.13 -0.04 1.99 2.12 3h5tA1 GLU 214 HG2 0.00 0.01 -0.18 -0.04 2.34 2.14 3h5tA1 GLU 214 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 3h5tA1 ASN 215 H 0.01 0.40 -0.41 -0.55 8.53 7.99 3h5tA1 ASN 215 HA 0.00 0.14 0.70 -0.75 4.76 4.85 3h5tA1 ASN 215 HB2 0.02 0.07 0.01 -0.04 2.88 2.94 3h5tA1 ASN 215 HB3 0.01 -0.09 0.10 -0.04 2.79 2.77 3h5tA1 ASN 215 HD21 0.01 -0.08 -0.04 -0.04 7.03 6.87 3h5tA1 ASN 215 HD22 0.01 0.21 -0.02 -0.04 7.74 7.90 3h5tA1 ALA 216 H 0.02 0.32 -0.42 -0.55 8.40 7.78 3h5tA1 ALA 216 HA 0.06 -0.07 0.44 -0.75 4.34 4.01 3h5tA1 ALA 216 HB3 0.04 -0.01 0.17 -0.04 1.41 1.57 3h5tA1 GLN 217 H 0.04 0.12 0.40 -0.55 8.47 8.48 3h5tA1 GLN 217 HA -0.05 0.19 0.77 -0.75 4.36 4.51 3h5tA1 GLN 217 HB2 -0.13 -0.13 0.17 -0.04 2.15 2.03 3h5tA1 GLN 217 HB3 -0.16 0.11 0.22 -0.04 2.02 2.15 3h5tA1 GLN 217 HG2 -0.01 0.06 0.12 -0.04 2.40 2.53 3h5tA1 GLN 217 HG3 -0.05 -0.01 0.07 -0.04 2.39 2.37 3h5tA1 GLN 217 HE21 -0.02 -0.07 -0.06 -0.04 6.97 6.78 3h5tA1 GLN 217 HE22 -0.01 0.32 0.00 -0.04 7.69 7.96 3h5tA1 TYR 218 H 0.13 0.49 0.02 -0.55 8.29 8.38 3h5tA1 TYR 218 HA -0.06 0.06 0.76 -0.75 4.56 4.58 3h5tA1 TYR 218 HB2 -0.05 0.01 0.16 -0.04 3.06 3.15 3h5tA1 TYR 218 HB3 -0.08 0.01 0.13 -0.04 2.98 3.00 3h5tA1 TYR 218 HD2 -0.08 -0.01 -0.55 -0.04 7.15 6.47 3h5tA1 TYR 218 HE2 -0.11 0.06 -0.23 -0.04 6.85 6.54 3h5tA1 GLN 219 H -0.03 0.29 0.05 -0.55 8.47 8.23 3h5tA1 GLN 219 HA -0.00 0.01 0.36 -0.75 4.36 3.97 3h5tA1 GLN 219 HB2 -0.01 0.04 0.06 -0.04 2.15 2.20 3h5tA1 GLN 219 HB3 -0.01 -0.06 0.13 -0.04 2.02 2.04 3h5tA1 GLN 219 HG2 -0.04 0.06 0.05 -0.04 2.40 2.43 3h5tA1 GLN 219 HG3 -0.05 0.13 0.09 -0.04 2.39 2.51 3h5tA1 GLN 219 HE21 -0.11 0.09 0.09 -0.04 6.97 7.00 3h5tA1 GLN 219 HE22 -0.07 0.09 0.07 -0.04 7.69 7.73 3h5tA1 VAL 220 H -0.02 0.06 0.06 -0.55 8.24 7.80 3h5tA1 VAL 220 HA -0.06 0.01 0.35 -0.75 4.13 3.68 3h5tA1 VAL 220 HB -0.03 0.27 0.55 -0.04 2.12 2.86 3h5tA1 VAL 220 HG13 -0.13 -0.02 -0.07 -0.04 0.97 0.71 3h5tA1 VAL 220 HG23 -0.01 -0.03 -0.27 -0.04 0.95 0.60 3h5tA1 GLN 221 H -0.02 0.57 -0.38 -0.55 8.47 8.08 3h5tA1 GLN 221 HA -0.08 0.01 0.37 -0.75 4.36 3.90 3h5tA1 GLN 221 HB2 0.01 0.21 0.15 -0.04 2.15 2.48 3h5tA1 GLN 221 HB3 -0.04 -0.01 -0.06 -0.04 2.02 1.88 3h5tA1 GLN 221 HG2 -0.07 0.04 0.01 -0.04 2.40 2.35 3h5tA1 GLN 221 HG3 -0.12 0.31 -0.19 -0.04 2.39 2.35 3h5tA1 GLN 221 HE21 -0.10 -0.03 -0.10 -0.04 6.97 6.70 3h5tA1 GLN 221 HE22 -0.10 0.07 -0.07 -0.04 7.69 7.55 3h5tA1 ARG 222 H 0.00 0.55 -0.03 -0.55 8.46 8.43 3h5tA1 ARG 222 HA -0.01 0.11 0.35 -0.75 4.34 4.03 3h5tA1 ARG 222 HB2 0.01 0.12 0.00 -0.04 1.90 1.99 3h5tA1 ARG 222 HB3 -0.00 -0.18 -0.01 -0.04 1.80 1.57 3h5tA1 ARG 222 HG2 -0.01 -0.12 -0.24 -0.04 1.67 1.25 3h5tA1 ARG 222 HG3 0.00 0.17 0.01 -0.04 1.67 1.81 3h5tA1 ARG 222 HD2 -0.01 0.06 -0.04 -0.04 3.22 3.19 3h5tA1 ARG 222 HD3 -0.00 0.30 -0.05 -0.04 3.22 3.43 3h5tA1 ASP 223 H -0.03 -0.09 -0.33 -0.55 8.40 7.40 3h5tA1 ASP 223 HA -0.03 0.14 0.44 -0.75 4.63 4.43 3h5tA1 ASP 223 HB2 -0.03 -0.11 0.10 -0.04 2.71 2.63 3h5tA1 ASP 223 HB3 -0.02 -0.08 0.01 -0.04 2.70 2.57 3h5tA1 ARG 224 H -0.09 0.72 -0.22 -0.55 8.46 8.33 3h5tA1 ARG 224 HA -0.10 0.08 0.44 -0.75 4.34 4.01 3h5tA1 ARG 224 HB2 -0.17 0.10 0.15 -0.04 1.90 1.95 3h5tA1 ARG 224 HB3 -0.18 -0.02 0.01 -0.04 1.80 1.58 3h5tA1 ARG 224 HG2 -0.36 -0.01 0.00 -0.04 1.67 1.26 3h5tA1 ARG 224 HG3 -0.26 -0.05 0.03 -0.04 1.67 1.36 3h5tA1 ARG 224 HD2 -0.43 -0.00 -0.03 -0.04 3.22 2.72 3h5tA1 ARG 224 HD3 -1.07 0.05 0.03 -0.04 3.22 2.19 3h5tA1 VAL 225 H -0.06 0.47 -0.23 -0.55 8.24 7.87 3h5tA1 VAL 225 HA -0.05 0.06 0.39 -0.75 4.13 3.78 3h5tA1 VAL 225 HB -0.03 0.12 0.13 -0.04 2.12 2.30 3h5tA1 VAL 225 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.74 3h5tA1 VAL 225 HG23 -0.02 0.05 -0.06 -0.04 0.95 0.87 3h5tA1 ARG 226 H -0.04 0.50 -0.10 -0.55 8.46 8.26 3h5tA1 ARG 226 HA -0.04 0.06 0.35 -0.75 4.34 3.95 3h5tA1 ARG 226 HB2 -0.03 -0.03 0.16 -0.04 1.90 1.95 3h5tA1 ARG 226 HB3 -0.03 -0.02 -0.03 -0.04 1.80 1.69 3h5tA1 ARG 226 HG2 -0.02 0.16 0.08 -0.04 1.67 1.85 3h5tA1 ARG 226 HG3 -0.02 -0.09 -0.10 -0.04 1.67 1.41 3h5tA1 ARG 226 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.12 3h5tA1 ARG 226 HD3 -0.01 0.01 -0.07 -0.04 3.22 3.11 3h5tA1 GLY 227 H -0.06 0.57 -0.09 -0.55 8.43 8.30 3h5tA1 GLY 227 HA2 -0.06 0.00 0.41 -0.51 4.01 3.85 3h5tA1 GLY 227 HA3 -0.06 0.17 0.40 -0.51 4.01 4.01 3h5tA1 ALA 228 H -0.14 0.41 -0.41 -0.55 8.40 7.71 3h5tA1 ALA 228 HA -0.34 -0.00 0.40 -0.75 4.34 3.64 3h5tA1 ALA 228 HB3 -0.28 0.03 0.04 -0.04 1.41 1.16 3h5tA1 MET 229 H -0.19 0.59 -0.12 -0.55 8.47 8.21 3h5tA1 MET 229 HA -0.14 0.03 0.36 -0.75 4.52 4.01 3h5tA1 MET 229 HB2 -0.04 0.14 0.11 -0.04 2.15 2.31 3h5tA1 MET 229 HB3 -0.05 0.06 0.08 -0.04 2.03 2.08 3h5tA1 MET 229 HG2 0.02 -0.04 -0.03 -0.04 2.63 2.55 3h5tA1 MET 229 HG3 0.04 -0.05 -0.01 -0.04 2.56 2.49 3h5tA1 MET 229 HE3 0.05 0.03 -0.03 -0.04 2.10 2.10 3h5tA1 GLU 230 H -0.12 0.50 -0.34 -0.55 8.60 8.09 3h5tA1 GLU 230 HA -0.02 0.02 0.46 -0.75 4.29 3.99 3h5tA1 GLU 230 HB2 -0.06 0.14 0.11 -0.04 2.09 2.23 3h5tA1 GLU 230 HB3 -0.03 -0.06 0.03 -0.04 1.99 1.89 3h5tA1 GLU 230 HG2 -0.02 -0.06 -0.01 -0.04 2.34 2.21 3h5tA1 GLU 230 HG3 -0.05 0.49 -0.00 -0.04 2.34 2.74 3h5tA1 VAL 231 H -0.19 0.41 -0.28 -0.55 8.24 7.62 3h5tA1 VAL 231 HA -0.02 0.05 0.50 -0.75 4.13 3.90 3h5tA1 VAL 231 HB -0.26 0.15 0.10 -0.04 2.12 2.07 3h5tA1 VAL 231 HG13 0.03 -0.02 -0.16 -0.04 0.97 0.78 3h5tA1 VAL 231 HG23 -0.09 0.04 0.07 -0.04 0.95 0.93 3h5tA1 PHE 232 H -0.12 0.32 -0.24 -0.55 8.34 7.74 3h5tA1 PHE 232 HA 0.00 0.09 0.48 -0.75 4.62 4.44 3h5tA1 PHE 232 HB2 -0.00 0.09 0.08 -0.04 3.15 3.27 3h5tA1 PHE 232 HB3 0.00 -0.02 -0.05 -0.04 3.06 2.95 3h5tA1 PHE 232 HD2 -0.00 -0.00 -0.19 -0.04 7.28 7.05 3h5tA1 PHE 232 HE2 -0.01 0.06 -0.11 -0.04 7.38 7.28 3h5tA1 PHE 232 HZ -0.01 -0.06 -0.11 -0.04 7.32 7.11 3h5tA1 ILE 233 H 0.10 0.48 -0.14 -0.55 8.25 8.14 3h5tA1 ILE 233 HA 0.07 0.32 0.40 -0.75 4.18 4.22 3h5tA1 ILE 233 HB 0.03 0.06 0.17 -0.04 1.89 2.10 3h5tA1 ILE 233 HG12 0.04 0.03 0.09 -0.04 1.49 1.61 3h5tA1 ILE 233 HG13 0.06 0.16 0.10 -0.04 1.21 1.49 3h5tA1 ILE 233 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.75 3h5tA1 ILE 233 HD13 0.02 -0.05 -0.02 -0.04 0.88 0.79 3h5tA1 GLU 234 H 0.04 0.36 -0.28 -0.55 8.60 8.18 3h5tA1 GLU 234 HA 0.02 0.02 0.38 -0.75 4.29 3.95 3h5tA1 GLU 234 HB2 0.01 -0.01 0.11 -0.04 2.09 2.16 3h5tA1 GLU 234 HB3 0.03 0.11 0.07 -0.04 1.99 2.16 3h5tA1 GLU 234 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.24 3h5tA1 GLU 234 HG3 0.02 0.04 -0.11 -0.04 2.34 2.25 3h5tA1 ALA 235 H 0.08 0.21 -0.73 -0.55 8.40 7.41 3h5tA1 ALA 235 HA 0.04 0.05 0.57 -0.75 4.34 4.24 3h5tA1 ALA 235 HB3 0.07 0.03 0.13 -0.04 1.41 1.61 3h5tA1 GLY 236 H 0.04 0.40 -0.38 -0.55 8.43 7.95 3h5tA1 GLY 236 HA2 0.02 -0.01 0.28 -0.51 4.01 3.79 3h5tA1 GLY 236 HA3 0.01 0.13 0.84 -0.51 4.01 4.49 3h5tA1 ILE 237 H 0.03 0.20 -0.14 -0.55 8.25 7.79 3h5tA1 ILE 237 HA -0.00 -0.02 0.34 -0.75 4.18 3.74 3h5tA1 ILE 237 HB 0.05 -0.04 -0.12 -0.04 1.89 1.75 3h5tA1 ILE 237 HG12 -0.07 0.01 0.07 -0.04 1.49 1.46 3h5tA1 ILE 237 HG13 -0.03 0.01 0.02 -0.04 1.21 1.18 3h5tA1 ILE 237 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.64 3h5tA1 ILE 237 HD13 -0.28 0.01 0.04 -0.04 0.88 0.62 3h5tA1 ASP 238 H 0.01 0.11 0.18 -0.55 8.40 8.14 3h5tA1 ASP 238 HA 0.02 0.21 0.72 -0.75 4.63 4.83 3h5tA1 ASP 238 HB2 0.01 0.11 0.12 -0.04 2.71 2.91 3h5tA1 ASP 238 HB3 0.01 -0.02 0.20 -0.04 2.70 2.85 3h5tA1 PRO 239 HA 0.06 0.10 0.35 -0.51 4.44 4.43 3h5tA1 PRO 239 HB2 0.02 -0.04 0.05 -0.04 2.28 2.27 3h5tA1 PRO 239 HB3 0.03 0.03 0.05 -0.04 2.02 2.09 3h5tA1 PRO 239 HG2 0.03 0.01 0.08 -0.04 2.03 2.10 3h5tA1 PRO 239 HG3 0.05 0.10 0.07 -0.04 2.03 2.21 3h5tA1 PRO 239 HD2 0.02 0.04 0.22 -0.04 3.68 3.91 3h5tA1 PRO 239 HD3 0.04 0.42 0.34 -0.04 3.65 4.40 3h5tA1 GLY 240 H 0.02 0.09 -0.27 -0.55 8.43 7.72 3h5tA1 GLY 240 HA2 0.01 0.05 0.38 -0.51 4.01 3.94 3h5tA1 GLY 240 HA3 0.01 -0.01 0.26 -0.51 4.01 3.76 3h5tA1 THR 241 H 0.01 0.54 -0.30 -0.55 8.28 7.98 3h5tA1 THR 241 HA 0.01 0.09 0.65 -0.75 4.39 4.39 3h5tA1 THR 241 HB -0.00 -0.02 0.12 -0.04 4.32 4.38 3h5tA1 THR 241 HG23 0.01 -0.04 0.01 -0.04 1.22 1.16 3h5tA1 VAL 242 H 0.01 0.28 -0.22 -0.55 8.24 7.76 3h5tA1 VAL 242 HA -0.05 0.29 0.86 -0.75 4.13 4.47 3h5tA1 VAL 242 HB 0.05 -0.03 0.15 -0.04 2.12 2.25 3h5tA1 VAL 242 HG13 0.06 0.13 -0.17 -0.04 0.97 0.95 3h5tA1 VAL 242 HG23 0.01 -0.01 -0.09 -0.04 0.95 0.82 3h5tA1 PRO 243 HA -0.08 0.00 0.45 -0.51 4.44 4.30 3h5tA1 PRO 243 HB2 -0.42 -0.06 -0.00 -0.04 2.28 1.76 3h5tA1 PRO 243 HB3 -0.56 0.04 0.08 -0.04 2.02 1.55 3h5tA1 PRO 243 HG2 -0.28 -0.12 0.18 -0.04 2.03 1.77 3h5tA1 PRO 243 HG3 -0.73 0.06 0.08 -0.04 2.03 1.39 3h5tA1 PRO 243 HD2 -0.13 0.31 0.37 -0.04 3.68 4.19 3h5tA1 PRO 243 HD3 -0.17 0.32 0.25 -0.04 3.65 4.01 3h5tA1 ILE 244 H -0.03 0.14 0.19 -0.55 8.25 8.00 3h5tA1 ILE 244 HA -0.01 0.29 1.03 -0.75 4.18 4.73 3h5tA1 ILE 244 HB 0.01 -0.00 0.16 -0.04 1.89 2.01 3h5tA1 ILE 244 HG12 0.02 -0.01 -0.12 -0.04 1.49 1.33 3h5tA1 ILE 244 HG13 0.00 0.23 -0.46 -0.04 1.21 0.94 3h5tA1 ILE 244 HG23 0.01 -0.03 -0.24 -0.04 0.93 0.62 3h5tA1 ILE 244 HD13 0.02 -0.03 -0.09 -0.04 0.88 0.74 3h5tA1 MET 245 H -0.01 0.57 0.29 -0.55 8.47 8.78 3h5tA1 MET 245 HA 0.02 0.32 0.87 -0.75 4.52 4.97 3h5tA1 MET 245 HB2 -0.00 0.06 0.05 -0.04 2.15 2.21 3h5tA1 MET 245 HB3 0.01 -0.08 0.01 -0.04 2.03 1.93 3h5tA1 MET 245 HG2 0.02 -0.00 -0.37 -0.04 2.63 2.24 3h5tA1 MET 245 HG3 0.01 0.06 -0.19 -0.04 2.56 2.39 3h5tA1 MET 245 HE3 0.09 0.02 -0.10 -0.04 2.10 2.08 3h5tA1 GLU 246 H 0.03 0.49 0.24 -0.55 8.60 8.82 3h5tA1 GLU 246 HA 0.03 0.27 0.93 -0.75 4.29 4.77 3h5tA1 GLU 246 HB2 0.03 0.03 -0.22 -0.04 2.09 1.89 3h5tA1 GLU 246 HB3 0.05 0.04 -0.24 -0.04 1.99 1.79 3h5tA1 GLU 246 HG2 0.11 0.11 -0.39 -0.04 2.34 2.14 3h5tA1 GLU 246 HG3 0.08 -0.12 -0.50 -0.04 2.34 1.76 3h5tA1 CYS 247 H 0.05 0.47 0.20 -0.55 8.50 8.67 3h5tA1 CYS 247 HA 0.15 0.07 0.92 -0.75 4.58 4.96 3h5tA1 CYS 247 HB2 0.22 -0.01 0.08 -0.04 2.97 3.22 3h5tA1 CYS 247 HB3 0.11 0.07 -0.01 -0.04 2.97 3.10 3h5tA1 TRP 248 H 0.33 0.22 0.08 -0.55 7.97 8.05 3h5tA1 TRP 248 HA -0.05 0.02 0.42 -0.75 4.62 4.26 3h5tA1 TRP 248 HB2 0.02 0.04 0.10 -0.04 3.23 3.34 3h5tA1 TRP 248 HB3 0.03 -0.03 0.05 -0.04 3.23 3.24 3h5tA1 TRP 248 HD1 -0.02 0.00 0.07 -0.04 7.22 7.23 3h5tA1 TRP 248 HE1 0.02 0.49 -0.16 -0.04 10.20 10.52 3h5tA1 TRP 248 HE3 -0.00 -0.05 -0.12 -0.04 7.59 7.37 3h5tA1 TRP 248 HZ2 0.03 0.33 0.06 -0.04 7.44 7.82 3h5tA1 TRP 248 HZ3 -0.01 -0.04 -0.02 -0.04 7.13 7.02 3h5tA1 TRP 248 HH2 0.01 -0.11 -0.22 -0.04 7.19 6.82 3h5tA1 ILE 249 H 0.30 0.07 -0.13 -0.55 8.25 7.94 3h5tA1 ILE 249 HA -0.16 0.18 0.84 -0.75 4.18 4.30 3h5tA1 ILE 249 HB -0.28 -0.04 0.09 -0.04 1.89 1.62 3h5tA1 ILE 249 HG12 0.08 0.06 -0.00 -0.04 1.49 1.58 3h5tA1 ILE 249 HG13 0.47 -0.05 -0.14 -0.04 1.21 1.45 3h5tA1 ILE 249 HG23 -0.23 -0.02 -0.18 -0.04 0.93 0.46 3h5tA1 ILE 249 HD13 0.20 0.01 -0.01 -0.04 0.88 1.04 3h5tA1 ASN 250 H -0.07 0.21 0.11 -0.55 8.53 8.24 3h5tA1 ASN 250 HA 0.04 0.15 0.74 -0.75 4.76 4.93 3h5tA1 ASN 250 HB2 0.01 0.06 0.10 -0.04 2.88 3.01 3h5tA1 ASN 250 HB3 0.27 -0.00 0.24 -0.04 2.79 3.25 3h5tA1 ASN 250 HD21 0.03 -0.12 -0.02 -0.04 7.03 6.89 3h5tA1 ASN 250 HD22 0.13 0.03 0.04 -0.04 7.74 7.91 3h5tA1 ASN 251 H 0.04 0.26 0.12 -0.55 8.53 8.40 3h5tA1 ASN 251 HA 0.01 0.28 0.85 -0.75 4.76 5.14 3h5tA1 ASN 251 HB2 -0.03 -0.13 0.02 -0.04 2.88 2.70 3h5tA1 ASN 251 HB3 0.04 -0.12 0.12 -0.04 2.79 2.79 3h5tA1 ASN 251 HD21 -0.09 0.07 -0.05 -0.04 7.03 6.92 3h5tA1 ASN 251 HD22 -0.05 0.00 -0.02 -0.04 7.74 7.63 3h5tA1 ARG 252 H 0.04 0.24 0.16 -0.55 8.46 8.35 3h5tA1 ARG 252 HA 0.09 0.13 0.43 -0.75 4.34 4.24 3h5tA1 ARG 252 HB2 0.03 0.04 0.13 -0.04 1.90 2.05 3h5tA1 ARG 252 HB3 0.04 0.00 0.13 -0.04 1.80 1.92 3h5tA1 ARG 252 HG2 0.06 0.04 -0.11 -0.04 1.67 1.62 3h5tA1 ARG 252 HG3 0.07 0.01 0.04 -0.04 1.67 1.75 3h5tA1 ARG 252 HD2 0.01 -0.01 0.02 -0.04 3.22 3.19 3h5tA1 ARG 252 HD3 0.01 0.00 0.00 -0.04 3.22 3.19 3h5tA1 GLN 253 H 0.11 0.03 -0.07 -0.55 8.47 8.00 3h5tA1 GLN 253 HA 0.11 0.22 0.49 -0.75 4.36 4.42 3h5tA1 GLN 253 HB2 0.08 0.06 0.08 -0.04 2.15 2.32 3h5tA1 GLN 253 HB3 0.22 -0.06 0.05 -0.04 2.02 2.19 3h5tA1 GLN 253 HG2 0.08 0.05 -0.02 -0.04 2.40 2.47 3h5tA1 GLN 253 HG3 0.11 -0.02 -0.18 -0.04 2.39 2.26 3h5tA1 GLN 253 HE21 -0.06 0.09 0.02 -0.04 6.97 6.98 3h5tA1 GLN 253 HE22 0.09 -0.05 0.03 -0.04 7.69 7.72 3h5tA1 HIS 254 H 0.32 -0.02 -0.21 -0.55 8.41 7.95 3h5tA1 HIS 254 HA 0.10 0.14 0.58 -0.75 4.63 4.69 3h5tA1 HIS 254 HB2 0.08 -0.17 0.15 -0.04 3.26 3.28 3h5tA1 HIS 254 HB3 0.08 0.06 0.08 -0.04 3.20 3.37 3h5tA1 HIS 254 HD2 0.07 -0.16 -0.09 -0.04 6.97 6.75 3h5tA1 HIS 254 HE1 0.10 0.04 0.01 -0.04 7.75 7.85 3h5tA1 ASN 255 H 0.19 0.46 -0.19 -0.55 8.53 8.45 3h5tA1 ASN 255 HA 0.11 0.02 0.35 -0.75 4.76 4.50 3h5tA1 ASN 255 HB2 0.16 0.10 0.09 -0.04 2.88 3.19 3h5tA1 ASN 255 HB3 0.13 -0.02 -0.00 -0.04 2.79 2.86 3h5tA1 ASN 255 HD21 0.08 -0.12 -0.08 -0.04 7.03 6.86 3h5tA1 ASN 255 HD22 0.10 0.03 -0.06 -0.04 7.74 7.77 3h5tA1 PHE 256 H 0.29 0.21 -0.43 -0.55 8.34 7.86 3h5tA1 PHE 256 HA 0.09 0.22 0.46 -0.75 4.62 4.64 3h5tA1 PHE 256 HB2 0.09 0.05 0.13 -0.04 3.15 3.39 3h5tA1 PHE 256 HB3 0.07 0.06 0.18 -0.04 3.06 3.34 3h5tA1 PHE 256 HD2 0.09 -0.04 -0.17 -0.04 7.28 7.13 3h5tA1 PHE 256 HE2 0.11 0.10 -0.11 -0.04 7.38 7.45 3h5tA1 PHE 256 HZ 0.16 0.06 -0.02 -0.04 7.32 7.48 3h5tA1 GLU 257 H 0.27 0.41 -0.05 -0.55 8.60 8.69 3h5tA1 GLU 257 HA 0.03 0.07 0.39 -0.75 4.29 4.02 3h5tA1 GLU 257 HB2 0.02 -0.02 0.23 -0.04 2.09 2.27 3h5tA1 GLU 257 HB3 -0.00 -0.01 0.04 -0.04 1.99 1.97 3h5tA1 GLU 257 HG2 0.18 0.36 0.21 -0.04 2.34 3.05 3h5tA1 GLU 257 HG3 -0.03 -0.09 0.04 -0.04 2.34 2.22 3h5tA1 VAL 258 H 0.03 0.60 -0.06 -0.55 8.24 8.26 3h5tA1 VAL 258 HA -0.04 -0.03 0.31 -0.75 4.13 3.63 3h5tA1 VAL 258 HB 0.04 -0.01 0.04 -0.04 2.12 2.15 3h5tA1 VAL 258 HG13 0.03 0.03 -0.17 -0.04 0.97 0.81 3h5tA1 VAL 258 HG23 0.01 -0.04 -0.17 -0.04 0.95 0.71 3h5tA1 ALA 259 H -0.11 0.31 -0.70 -0.55 8.40 7.36 3h5tA1 ALA 259 HA -0.11 0.01 0.44 -0.75 4.34 3.93 3h5tA1 ALA 259 HB3 -0.11 0.05 -0.04 -0.04 1.41 1.26 3h5tA1 LYS 260 H -0.49 0.55 0.03 -0.55 8.42 7.95 3h5tA1 LYS 260 HA -1.66 0.07 0.39 -0.75 4.32 2.36 3h5tA1 LYS 260 HB2 -0.79 0.01 0.08 -0.04 1.87 1.12 3h5tA1 LYS 260 HB3 -0.36 0.06 0.22 -0.04 1.79 1.66 3h5tA1 LYS 260 HG2 -0.21 -0.02 -0.31 -0.04 1.46 0.88 3h5tA1 LYS 260 HG3 -0.24 0.03 -0.03 -0.04 1.46 1.18 3h5tA1 LYS 260 HD2 -0.00 -0.06 -0.02 -0.04 1.69 1.56 3h5tA1 LYS 260 HD3 0.04 0.00 -0.05 -0.04 1.68 1.63 3h5tA1 LYS 260 HE2 0.25 0.06 -0.03 -0.04 2.99 3.22 3h5tA1 LYS 260 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 3h5tA1 GLU 261 H -0.20 0.56 -0.07 -0.55 8.60 8.33 3h5tA1 GLU 261 HA -0.10 0.05 0.31 -0.75 4.29 3.79 3h5tA1 GLU 261 HB2 -0.07 0.03 0.06 -0.04 2.09 2.06 3h5tA1 GLU 261 HB3 -0.05 0.02 0.01 -0.04 1.99 1.93 3h5tA1 GLU 261 HG2 -0.03 0.02 -0.02 -0.04 2.34 2.27 3h5tA1 GLU 261 HG3 -0.04 0.01 0.01 -0.04 2.34 2.28 3h5tA1 LEU 262 H -0.10 0.38 -0.31 -0.55 8.37 7.79 3h5tA1 LEU 262 HA 0.08 0.00 0.41 -0.75 4.35 4.09 3h5tA1 LEU 262 HB2 -0.02 -0.05 0.07 -0.04 1.64 1.60 3h5tA1 LEU 262 HB3 -0.06 0.12 0.09 -0.04 1.64 1.75 3h5tA1 LEU 262 HG -0.01 0.08 -0.29 -0.04 1.64 1.39 3h5tA1 LEU 262 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.76 3h5tA1 LEU 262 HD23 -0.03 -0.02 -0.16 -0.04 0.89 0.64 3h5tA1 LEU 263 H -0.15 0.48 -0.14 -0.55 8.37 8.01 3h5tA1 LEU 263 HA 0.03 0.18 0.43 -0.75 4.35 4.24 3h5tA1 LEU 263 HB2 -0.12 0.04 0.03 -0.04 1.64 1.55 3h5tA1 LEU 263 HB3 0.11 0.03 -0.01 -0.04 1.64 1.73 3h5tA1 LEU 263 HG -0.06 0.03 0.02 -0.04 1.64 1.59 3h5tA1 LEU 263 HD13 0.18 -0.02 -0.09 -0.04 0.93 0.96 3h5tA1 LEU 263 HD23 0.03 0.01 -0.13 -0.04 0.89 0.76 3h5tA1 GLU 264 H -0.11 0.40 -0.27 -0.55 8.60 8.07 3h5tA1 GLU 264 HA 0.01 0.07 0.49 -0.75 4.29 4.11 3h5tA1 GLU 264 HB2 -0.13 0.46 0.11 -0.04 2.09 2.49 3h5tA1 GLU 264 HB3 -0.06 -0.05 -0.05 -0.04 1.99 1.79 3h5tA1 GLU 264 HG2 -0.00 -0.03 0.01 -0.04 2.34 2.27 3h5tA1 GLU 264 HG3 0.04 0.02 0.01 -0.04 2.34 2.36 3h5tA1 THR 265 H -0.03 0.33 -0.27 -0.55 8.28 7.76 3h5tA1 THR 265 HA -0.12 0.04 0.59 -0.75 4.39 4.14 3h5tA1 THR 265 HB 0.04 0.04 0.16 -0.04 4.32 4.52 3h5tA1 THR 265 HG23 -0.42 -0.04 -0.04 -0.04 1.22 0.67 3h5tA1 HIS 266 H 0.09 0.49 -0.21 -0.55 8.41 8.24 3h5tA1 HIS 266 HA -0.01 0.14 0.88 -0.75 4.63 4.89 3h5tA1 HIS 266 HB2 -0.01 0.09 0.23 -0.04 3.26 3.53 3h5tA1 HIS 266 HB3 -0.01 -0.07 0.13 -0.04 3.20 3.21 3h5tA1 HIS 266 HD2 -0.01 0.02 0.02 -0.04 6.97 6.96 3h5tA1 HIS 266 HE1 -0.01 -0.11 -0.04 -0.04 7.75 7.54 3h5tA1 PRO 267 HA 0.05 0.24 0.51 -0.51 4.44 4.72 3h5tA1 PRO 267 HB2 0.02 -0.06 -0.01 -0.04 2.28 2.19 3h5tA1 PRO 267 HB3 0.03 0.01 0.12 -0.04 2.02 2.14 3h5tA1 PRO 267 HG2 -0.01 -0.04 0.01 -0.04 2.03 1.95 3h5tA1 PRO 267 HG3 0.01 0.18 -0.06 -0.04 2.03 2.12 3h5tA1 PRO 267 HD2 -0.01 0.01 0.04 -0.04 3.68 3.68 3h5tA1 PRO 267 HD3 -0.05 0.20 -0.91 -0.04 3.65 2.86 3h5tA1 ASP 268 H 0.05 0.01 -0.39 -0.55 8.40 7.52 3h5tA1 ASP 268 HA 0.03 0.15 0.58 -0.75 4.63 4.63 3h5tA1 ASP 268 HB2 0.02 -0.02 0.07 -0.04 2.71 2.74 3h5tA1 ASP 268 HB3 0.02 -0.03 0.05 -0.04 2.70 2.70 3h5tA1 LEU 269 H 0.06 0.29 -0.25 -0.55 8.37 7.93 3h5tA1 LEU 269 HA 0.02 0.01 0.47 -0.75 4.35 4.09 3h5tA1 LEU 269 HB2 0.03 0.08 0.08 -0.04 1.64 1.79 3h5tA1 LEU 269 HB3 0.00 -0.01 0.03 -0.04 1.64 1.62 3h5tA1 LEU 269 HG 0.06 -0.02 0.06 -0.04 1.64 1.70 3h5tA1 LEU 269 HD13 -0.05 -0.02 -0.03 -0.04 0.93 0.79 3h5tA1 LEU 269 HD23 -0.06 -0.03 -0.32 -0.04 0.89 0.44 3h5tA1 THR 270 H 0.05 0.35 0.42 -0.55 8.28 8.55 3h5tA1 THR 270 HA 0.08 0.30 0.94 -0.75 4.39 4.96 3h5tA1 THR 270 HB 0.24 0.02 0.14 -0.04 4.32 4.68 3h5tA1 THR 270 HG23 0.03 0.03 0.07 -0.04 1.22 1.30 3h5tA1 ALA 271 H -0.00 0.27 0.26 -0.55 8.40 8.38 3h5tA1 ALA 271 HA -0.13 0.26 0.86 -0.75 4.34 4.57 3h5tA1 ALA 271 HB3 -0.45 -0.01 -0.07 -0.04 1.41 0.84 3h5tA1 VAL 272 H -0.06 0.73 0.37 -0.55 8.24 8.74 3h5tA1 VAL 272 HA -0.01 0.23 0.99 -0.75 4.13 4.59 3h5tA1 VAL 272 HB -0.01 -0.01 0.04 -0.04 2.12 2.10 3h5tA1 VAL 272 HG13 0.00 -0.04 -0.35 -0.04 0.97 0.54 3h5tA1 VAL 272 HG23 -0.01 0.00 -0.25 -0.04 0.95 0.65 3h5tA1 LEU 273 H 0.06 0.69 0.29 -0.55 8.37 8.86 3h5tA1 LEU 273 HA 0.06 0.03 0.91 -0.75 4.35 4.60 3h5tA1 LEU 273 HB2 0.18 0.04 -0.03 -0.04 1.64 1.79 3h5tA1 LEU 273 HB3 0.16 0.04 0.12 -0.04 1.64 1.91 3h5tA1 LEU 273 HG 0.09 0.01 -0.13 -0.04 1.64 1.58 3h5tA1 LEU 273 HD13 0.05 0.01 -0.16 -0.04 0.93 0.79 3h5tA1 LEU 273 HD23 0.04 -0.03 -0.43 -0.04 0.89 0.43 3h5tA1 CYS 274 H 0.06 0.49 0.21 -0.55 8.50 8.71 3h5tA1 CYS 274 HA 0.04 0.17 0.93 -0.75 4.58 4.96 3h5tA1 CYS 274 HB2 0.06 0.11 0.15 -0.04 2.97 3.25 3h5tA1 CYS 274 HB3 0.05 -0.22 0.03 -0.04 2.97 2.80 3h5tA1 THR 275 H 0.02 0.44 0.27 -0.55 8.28 8.45 3h5tA1 THR 275 HA -0.04 0.16 0.46 -0.75 4.39 4.22 3h5tA1 THR 275 HB -0.03 -0.08 0.25 -0.04 4.32 4.42 3h5tA1 THR 275 HG23 -0.13 -0.03 -0.05 -0.04 1.22 0.98 3h5tA1 VAL 276 H 0.06 0.15 -0.11 -0.55 8.24 7.79 3h5tA1 VAL 276 HA 0.15 0.38 0.81 -0.75 4.13 4.72 3h5tA1 VAL 276 HB 0.02 0.00 -0.18 -0.04 2.12 1.92 3h5tA1 VAL 276 HG13 0.07 -0.14 -0.08 -0.04 0.97 0.78 3h5tA1 VAL 276 HG23 0.05 0.06 0.09 -0.04 0.95 1.11 3h5tA1 ASP 277 H 0.17 0.65 0.28 -0.55 8.40 8.95 3h5tA1 ASP 277 HA 0.13 0.10 0.39 -0.75 4.63 4.50 3h5tA1 ASP 277 HB2 0.16 -0.03 0.14 -0.04 2.71 2.94 3h5tA1 ASP 277 HB3 0.34 0.07 -0.04 -0.04 2.70 3.03 3h5tA1 ALA 278 H 0.13 0.09 -0.23 -0.55 8.40 7.84 3h5tA1 ALA 278 HA 0.20 0.07 0.34 -0.75 4.34 4.20 3h5tA1 ALA 278 HB3 0.07 0.01 -0.00 -0.04 1.41 1.44 3h5tA1 LEU 279 H 0.10 0.24 -0.24 -0.55 8.37 7.92 3h5tA1 LEU 279 HA 0.09 0.05 0.38 -0.75 4.35 4.12 3h5tA1 LEU 279 HB2 0.06 0.09 0.11 -0.04 1.64 1.86 3h5tA1 LEU 279 HB3 0.05 0.10 -0.08 -0.04 1.64 1.66 3h5tA1 LEU 279 HG 0.05 -0.12 -0.07 -0.04 1.64 1.46 3h5tA1 LEU 279 HD13 0.02 -0.07 -0.33 -0.04 0.93 0.51 3h5tA1 LEU 279 HD23 0.05 0.03 -0.11 -0.04 0.89 0.82 3h5tA1 ALA 280 H 0.08 0.21 -0.19 -0.55 8.40 7.95 3h5tA1 ALA 280 HA -0.02 0.14 0.39 -0.75 4.34 4.11 3h5tA1 ALA 280 HB3 -0.09 0.05 -0.00 -0.04 1.41 1.32 3h5tA1 PHE 281 H 0.20 0.41 -0.20 -0.55 8.34 8.21 3h5tA1 PHE 281 HA 0.06 0.09 0.46 -0.75 4.62 4.48 3h5tA1 PHE 281 HB2 0.05 0.07 0.12 -0.04 3.15 3.34 3h5tA1 PHE 281 HB3 0.06 -0.00 0.01 -0.04 3.06 3.08 3h5tA1 PHE 281 HD2 0.04 0.06 -0.10 -0.04 7.28 7.23 3h5tA1 PHE 281 HE2 0.02 -0.05 -0.12 -0.04 7.38 7.20 3h5tA1 PHE 281 HZ 0.01 0.12 -0.55 -0.04 7.32 6.86 3h5tA1 GLY 282 H 0.16 0.33 -0.35 -0.55 8.43 8.02 3h5tA1 GLY 282 HA2 0.23 0.03 0.40 -0.51 4.01 4.17 3h5tA1 GLY 282 HA3 0.15 0.04 -0.03 -0.51 4.01 3.66 3h5tA1 VAL 283 H 0.06 0.31 -0.40 -0.55 8.24 7.66 3h5tA1 VAL 283 HA 0.07 0.08 0.45 -0.75 4.13 3.98 3h5tA1 VAL 283 HB 0.00 0.18 0.12 -0.04 2.12 2.38 3h5tA1 VAL 283 HG13 0.03 0.01 -0.15 -0.04 0.97 0.83 3h5tA1 VAL 283 HG23 0.01 0.06 -0.03 -0.04 0.95 0.95 3h5tA1 LEU 284 H 0.04 0.24 -0.22 -0.55 8.37 7.88 3h5tA1 LEU 284 HA 0.01 0.13 0.52 -0.75 4.35 4.26 3h5tA1 LEU 284 HB2 0.03 -0.01 0.14 -0.04 1.64 1.76 3h5tA1 LEU 284 HB3 0.02 0.01 0.01 -0.04 1.64 1.64 3h5tA1 LEU 284 HG -0.14 0.17 -0.01 -0.04 1.64 1.62 3h5tA1 LEU 284 HD13 -0.39 -0.03 -0.08 -0.04 0.93 0.38 3h5tA1 LEU 284 HD23 -0.05 0.02 -0.02 -0.04 0.89 0.80 3h5tA1 GLU 285 H 0.17 0.54 -0.10 -0.55 8.60 8.66 3h5tA1 GLU 285 HA 0.15 0.06 0.39 -0.75 4.29 4.14 3h5tA1 GLU 285 HB2 0.22 0.04 0.14 -0.04 2.09 2.45 3h5tA1 GLU 285 HB3 0.39 0.03 0.06 -0.04 1.99 2.43 3h5tA1 GLU 285 HG2 0.26 0.02 -0.03 -0.04 2.34 2.55 3h5tA1 GLU 285 HG3 0.13 0.00 0.05 -0.04 2.34 2.49 3h5tA1 TYR 286 H 0.18 0.19 -0.67 -0.55 8.29 7.44 3h5tA1 TYR 286 HA 0.03 0.05 0.52 -0.75 4.56 4.41 3h5tA1 TYR 286 HB2 -0.58 0.00 0.06 -0.04 3.06 2.50 3h5tA1 TYR 286 HB3 -0.15 0.07 0.08 -0.04 2.98 2.93 3h5tA1 TYR 286 HD2 -0.33 -0.00 -0.11 -0.04 7.15 6.67 3h5tA1 TYR 286 HE2 -0.06 0.02 -0.10 -0.04 6.85 6.67 3h5tA1 LEU 287 H 0.00 0.56 -0.11 -0.55 8.37 8.27 3h5tA1 LEU 287 HA -0.33 0.02 0.30 -0.75 4.35 3.59 3h5tA1 LEU 287 HB2 -0.03 0.01 0.06 -0.04 1.64 1.64 3h5tA1 LEU 287 HB3 -0.05 -0.02 -0.46 -0.04 1.64 1.06 3h5tA1 LEU 287 HG 0.05 0.23 0.02 -0.04 1.64 1.90 3h5tA1 LEU 287 HD13 -0.00 -0.01 -0.28 -0.04 0.93 0.60 3h5tA1 LEU 287 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 3h5tA1 LYS 288 H -0.02 0.45 -0.39 -0.55 8.42 7.90 3h5tA1 LYS 288 HA -0.03 0.19 0.35 -0.75 4.32 4.07 3h5tA1 LYS 288 HB2 0.03 0.04 0.10 -0.04 1.87 1.99 3h5tA1 LYS 288 HB3 0.05 0.06 0.05 -0.04 1.79 1.91 3h5tA1 LYS 288 HG2 0.03 -0.02 -0.17 -0.04 1.46 1.26 3h5tA1 LYS 288 HG3 0.01 0.00 0.05 -0.04 1.46 1.48 3h5tA1 LYS 288 HD2 0.04 -0.00 -0.02 -0.04 1.69 1.67 3h5tA1 LYS 288 HD3 0.05 -0.05 -0.02 -0.04 1.68 1.62 3h5tA1 LYS 288 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 3h5tA1 LYS 288 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 3h5tA1 SER 289 H -0.05 0.34 -0.43 -0.55 8.46 7.77 3h5tA1 SER 289 HA 0.02 0.02 0.49 -0.75 4.49 4.27 3h5tA1 SER 289 HB2 0.14 -0.10 0.12 -0.04 3.95 4.07 3h5tA1 SER 289 HB3 0.23 0.00 0.14 -0.04 3.93 4.26 3h5tA1 VAL 290 H -0.21 0.45 -0.38 -0.55 8.24 7.55 3h5tA1 VAL 290 HA -0.06 0.16 0.91 -0.75 4.13 4.38 3h5tA1 VAL 290 HB -0.08 -0.03 0.18 -0.04 2.12 2.15 3h5tA1 VAL 290 HG13 -0.16 -0.01 -0.11 -0.04 0.97 0.64 3h5tA1 VAL 290 HG23 -0.33 0.01 0.02 -0.04 0.95 0.61 3h5tA1 GLY 291 H -0.05 0.33 -0.29 -0.55 8.43 7.86 3h5tA1 GLY 291 HA2 -0.02 -0.01 0.33 -0.51 4.01 3.79 3h5tA1 GLY 291 HA3 -0.03 0.02 0.43 -0.51 4.01 3.93 3h5tA1 LYS 292 H -0.08 0.21 -0.42 -0.55 8.42 7.58 3h5tA1 LYS 292 HA -0.02 0.10 0.66 -0.75 4.32 4.30 3h5tA1 LYS 292 HB2 -0.07 -0.03 0.01 -0.04 1.87 1.73 3h5tA1 LYS 292 HB3 -0.02 -0.03 0.15 -0.04 1.79 1.85 3h5tA1 LYS 292 HG2 -0.02 -0.02 -0.01 -0.04 1.46 1.37 3h5tA1 LYS 292 HG3 -0.05 0.12 -0.06 -0.04 1.46 1.43 3h5tA1 LYS 292 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.57 3h5tA1 LYS 292 HD3 -0.00 0.05 0.03 -0.04 1.68 1.71 3h5tA1 LYS 292 HE2 0.02 0.05 0.02 -0.04 2.99 3.04 3h5tA1 LYS 292 HE3 0.00 -0.03 0.02 -0.04 2.99 2.95 3h5tA1 SER 293 H -0.01 0.24 0.23 -0.55 8.46 8.38 3h5tA1 SER 293 HA -0.01 0.08 0.54 -0.75 4.49 4.34 3h5tA1 SER 293 HB2 -0.00 -0.04 0.10 -0.04 3.95 3.96 3h5tA1 SER 293 HB3 -0.01 0.09 -0.26 -0.04 3.93 3.71 3h5tA1 ALA 294 H -0.01 0.16 0.17 -0.55 8.40 8.18 3h5tA1 ALA 294 HA -0.00 0.66 1.26 -0.75 4.34 5.51 3h5tA1 ALA 294 HB3 -0.02 -0.03 0.10 -0.04 1.41 1.42 3h5tA1 PRO 295 HA 0.00 0.48 0.33 -0.51 4.44 4.74 3h5tA1 PRO 295 HB2 0.02 -0.33 0.10 -0.04 2.28 2.04 3h5tA1 PRO 295 HB3 0.03 0.27 -0.21 -0.04 2.02 2.08 3h5tA1 PRO 295 HG2 0.01 -0.07 -0.14 -0.04 2.03 1.79 3h5tA1 PRO 295 HG3 0.00 -0.16 -0.15 -0.04 2.03 1.68 3h5tA1 PRO 295 HD2 0.00 0.00 0.19 -0.04 3.68 3.83 3h5tA1 PRO 295 HD3 -0.01 0.38 0.58 -0.04 3.65 4.56 3h5tA1 ALA 296 H 0.02 0.12 -0.01 -0.55 8.40 7.99 3h5tA1 ALA 296 HA 0.01 0.00 0.37 -0.75 4.34 3.97 3h5tA1 ALA 296 HB3 0.01 0.02 -0.12 -0.04 1.41 1.27 3h5tA1 ASP 297 H 0.01 0.54 0.62 -0.55 8.40 9.02 3h5tA1 ASP 297 HA 0.02 0.09 0.79 -0.75 4.63 4.78 3h5tA1 ASP 297 HB2 0.00 0.17 0.25 -0.04 2.71 3.09 3h5tA1 ASP 297 HB3 0.01 -0.01 0.14 -0.04 2.70 2.80 3h5tA1 LEU 298 H 0.01 0.59 0.13 -0.55 8.37 8.56 3h5tA1 LEU 298 HA 0.03 0.27 0.57 -0.75 4.35 4.47 3h5tA1 LEU 298 HB2 0.02 0.06 -0.46 -0.04 1.64 1.22 3h5tA1 LEU 298 HB3 0.01 -0.12 -0.12 -0.04 1.64 1.37 3h5tA1 LEU 298 HG 0.03 -0.09 -0.19 -0.04 1.64 1.35 3h5tA1 LEU 298 HD13 -0.02 -0.02 -0.31 -0.04 0.93 0.53 3h5tA1 LEU 298 HD23 0.02 0.05 -0.32 -0.04 0.89 0.61 3h5tA1 SER 299 H -0.06 0.63 0.34 -0.55 8.46 8.83 3h5tA1 SER 299 HA -0.04 0.10 0.93 -0.75 4.49 4.73 3h5tA1 SER 299 HB2 -0.52 -0.08 0.24 -0.04 3.95 3.55 3h5tA1 SER 299 HB3 -0.17 0.02 0.15 -0.04 3.93 3.89 3h5tA1 LEU 300 H -0.04 0.29 0.32 -0.55 8.37 8.39 3h5tA1 LEU 300 HA -0.03 0.25 1.05 -0.75 4.35 4.86 3h5tA1 LEU 300 HB2 -0.02 0.02 0.14 -0.04 1.64 1.74 3h5tA1 LEU 300 HB3 -0.03 0.02 -0.21 -0.04 1.64 1.39 3h5tA1 LEU 300 HG -0.05 0.02 0.04 -0.04 1.64 1.61 3h5tA1 LEU 300 HD13 -0.07 -0.03 -0.43 -0.04 0.93 0.36 3h5tA1 LEU 300 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.69 3h5tA1 THR 301 H 0.02 0.41 0.40 -0.55 8.28 8.57 3h5tA1 THR 301 HA 0.05 0.32 0.98 -0.75 4.39 4.98 3h5tA1 THR 301 HB 0.10 -0.11 0.05 -0.04 4.32 4.32 3h5tA1 THR 301 HG23 0.19 0.02 -0.07 -0.04 1.22 1.32 3h5tA1 GLY 302 H 0.08 0.49 0.35 -0.55 8.43 8.80 3h5tA1 GLY 302 HA2 0.10 0.16 0.78 -0.51 4.01 4.53 3h5tA1 GLY 302 HA3 0.06 -0.10 0.27 -0.51 4.01 3.74 3h5tA1 PHE 303 H 0.19 0.00 -0.03 -0.55 8.34 7.95 3h5tA1 PHE 303 HA 0.06 -0.04 0.66 -0.75 4.62 4.55 3h5tA1 PHE 303 HB2 0.05 0.23 -0.29 -0.04 3.15 3.09 3h5tA1 PHE 303 HB3 0.04 0.10 -0.18 -0.04 3.06 2.98 3h5tA1 PHE 303 HD2 0.04 -0.01 -0.23 -0.04 7.28 7.03 3h5tA1 PHE 303 HE2 0.03 -0.03 -0.24 -0.04 7.38 7.09 3h5tA1 PHE 303 HZ 0.03 -0.03 -0.14 -0.04 7.32 7.14 3h5tA1 ASP 304 H -0.22 0.87 0.19 -0.55 8.40 8.69 3h5tA1 ASP 304 HA 0.12 0.09 0.43 -0.75 4.63 4.51 3h5tA1 ASP 304 HB2 0.14 -0.14 0.27 -0.04 2.71 2.94 3h5tA1 ASP 304 HB3 0.09 -0.08 0.07 -0.04 2.70 2.74 3h5tA1 GLY 305 H 0.02 0.00 -0.02 -0.55 8.43 7.88 3h5tA1 GLY 305 HA2 -0.08 0.08 0.19 -0.51 4.01 3.69 3h5tA1 GLY 305 HA3 -0.08 0.17 0.61 -0.51 4.01 4.19 3h5tA1 THR 306 H 0.05 -0.09 0.01 -0.55 8.28 7.71 3h5tA1 THR 306 HA 0.03 0.20 0.35 -0.75 4.39 4.22 3h5tA1 THR 306 HB 0.02 0.04 0.07 -0.04 4.32 4.41 3h5tA1 THR 306 HG23 0.05 -0.00 -0.01 -0.04 1.22 1.21 3h5tA1 HIS 307 H 0.11 0.18 0.14 -0.55 8.41 8.29 3h5tA1 HIS 307 HA -0.03 0.17 0.37 -0.75 4.63 4.39 3h5tA1 HIS 307 HB2 -0.03 0.06 0.14 -0.04 3.26 3.40 3h5tA1 HIS 307 HB3 -0.04 -0.06 0.10 -0.04 3.20 3.16 3h5tA1 HIS 307 HD2 -0.02 0.03 0.02 -0.04 6.97 6.95 3h5tA1 HIS 307 HE1 -0.02 0.05 -0.05 -0.04 7.75 7.68 3h5tA1 MET 308 H 0.05 0.00 -0.22 -0.55 8.47 7.76 3h5tA1 MET 308 HA 0.07 0.18 0.41 -0.75 4.52 4.42 3h5tA1 MET 308 HB2 -0.19 -0.13 0.04 -0.04 2.15 1.83 3h5tA1 MET 308 HB3 -0.49 0.05 -0.14 -0.04 2.03 1.42 3h5tA1 MET 308 HG2 -0.09 0.09 0.01 -0.04 2.63 2.60 3h5tA1 MET 308 HG3 -0.04 0.01 -0.01 -0.04 2.56 2.49 3h5tA1 MET 308 HE3 -0.68 0.01 -0.04 -0.04 2.10 1.35 3h5tA1 ALA 309 H 0.11 -0.01 -0.36 -0.55 8.40 7.60 3h5tA1 ALA 309 HA 0.44 0.09 0.32 -0.75 4.34 4.44 3h5tA1 ALA 309 HB3 0.13 0.02 -0.02 -0.04 1.41 1.50 3h5tA1 LEU 310 H -0.05 0.45 -0.25 -0.55 8.37 7.97 3h5tA1 LEU 310 HA -0.13 0.06 0.40 -0.75 4.35 3.92 3h5tA1 LEU 310 HB2 -0.18 0.05 0.04 -0.04 1.64 1.51 3h5tA1 LEU 310 HB3 -0.18 0.05 -0.04 -0.04 1.64 1.43 3h5tA1 LEU 310 HG -0.54 0.03 -0.01 -0.04 1.64 1.07 3h5tA1 LEU 310 HD13 -0.25 0.02 -0.20 -0.04 0.93 0.46 3h5tA1 LEU 310 HD23 -0.18 0.01 -0.05 -0.04 0.89 0.63 3h5tA1 ALA 311 H -0.06 0.29 -0.30 -0.55 8.40 7.78 3h5tA1 ALA 311 HA -0.06 0.08 0.47 -0.75 4.34 4.08 3h5tA1 ALA 311 HB3 -0.02 0.01 0.08 -0.04 1.41 1.43 3h5tA1 ARG 312 H 0.09 0.33 -0.22 -0.55 8.46 8.12 3h5tA1 ARG 312 HA 0.05 0.11 0.53 -0.75 4.34 4.28 3h5tA1 ARG 312 HB2 0.22 0.04 0.09 -0.04 1.90 2.21 3h5tA1 ARG 312 HB3 0.02 -0.04 -0.10 -0.04 1.80 1.64 3h5tA1 ARG 312 HG2 0.08 0.04 0.03 -0.04 1.67 1.79 3h5tA1 ARG 312 HG3 0.20 -0.08 -0.02 -0.04 1.67 1.73 3h5tA1 ARG 312 HD2 0.02 0.00 0.00 -0.04 3.22 3.21 3h5tA1 ARG 312 HD3 -0.07 -0.07 -0.04 -0.04 3.22 3.00 3h5tA1 ASP 313 H 0.04 0.06 -0.80 -0.55 8.40 7.15 3h5tA1 ASP 313 HA 0.15 0.02 0.27 -0.75 4.63 4.31 3h5tA1 ASP 313 HB2 0.03 0.06 -0.17 -0.04 2.71 2.59 3h5tA1 ASP 313 HB3 0.01 0.18 0.10 -0.04 2.70 2.95 3h5tA1 LEU 314 H 0.04 0.46 -0.08 -0.55 8.37 8.25 3h5tA1 LEU 314 HA -0.03 0.14 0.41 -0.75 4.35 4.12 3h5tA1 LEU 314 HB2 -0.11 0.03 -0.03 -0.04 1.64 1.48 3h5tA1 LEU 314 HB3 -0.01 -0.17 -0.07 -0.04 1.64 1.35 3h5tA1 LEU 314 HG -0.04 0.30 -0.29 -0.04 1.64 1.56 3h5tA1 LEU 314 HD13 -0.20 0.02 -0.11 -0.04 0.93 0.60 3h5tA1 LEU 314 HD23 -0.13 -0.08 -0.13 -0.04 0.89 0.50 3h5tA1 THR 315 H -0.02 0.20 0.17 -0.55 8.28 8.08 3h5tA1 THR 315 HA -0.12 0.30 0.34 -0.75 4.39 4.15 3h5tA1 THR 315 HB 0.03 0.10 0.22 -0.04 4.32 4.63 3h5tA1 THR 315 HG23 0.08 0.01 -0.10 -0.04 1.22 1.17 3h5tA1 THR 316 H -0.19 0.53 0.26 -0.55 8.28 8.34 3h5tA1 THR 316 HA 0.09 0.18 0.47 -0.75 4.39 4.37 3h5tA1 THR 316 HB 0.02 0.13 -0.53 -0.04 4.32 3.89 3h5tA1 THR 316 HG23 -0.04 0.06 -0.33 -0.04 1.22 0.86 3h5tA1 VAL 317 H -0.08 0.15 0.00 -0.55 8.24 7.76 3h5tA1 VAL 317 HA 0.00 0.18 0.79 -0.75 4.13 4.35 3h5tA1 VAL 317 HB -1.28 -0.20 0.16 -0.04 2.12 0.75 3h5tA1 VAL 317 HG13 -0.45 0.00 -0.25 -0.04 0.97 0.24 3h5tA1 VAL 317 HG23 0.11 0.05 -0.02 -0.04 0.95 1.04 3h5tA1 ILE 318 H -0.09 0.82 0.25 -0.55 8.25 8.68 3h5tA1 ILE 318 HA -0.13 0.02 0.47 -0.75 4.18 3.78 3h5tA1 ILE 318 HB -0.05 0.07 0.16 -0.04 1.89 2.03 3h5tA1 ILE 318 HG12 -0.17 -0.13 -0.11 -0.04 1.49 1.05 3h5tA1 ILE 318 HG13 -0.09 0.08 -0.08 -0.04 1.21 1.08 3h5tA1 ILE 318 HG23 -0.06 0.00 -0.13 -0.04 0.93 0.70 3h5tA1 ILE 318 HD13 -0.17 0.01 -0.05 -0.04 0.88 0.63 3h5tA1 GLN 319 H -0.07 0.69 0.31 -0.55 8.47 8.85 3h5tA1 GLN 319 HA -0.02 0.25 0.87 -0.75 4.36 4.71 3h5tA1 GLN 319 HB2 -0.01 0.00 -0.09 -0.04 2.15 2.02 3h5tA1 GLN 319 HB3 0.05 -0.03 0.21 -0.04 2.02 2.21 3h5tA1 GLN 319 HG2 0.09 -0.10 -0.35 -0.04 2.40 2.00 3h5tA1 GLN 319 HG3 0.09 0.09 -0.10 -0.04 2.39 2.43 3h5tA1 GLN 319 HE21 0.13 -0.01 -0.02 -0.04 6.97 7.04 3h5tA1 GLN 319 HE22 0.12 0.04 -0.05 -0.04 7.69 7.76 3h5tA1 PRO 320 HA 0.02 0.08 0.57 -0.51 4.44 4.60 3h5tA1 PRO 320 HB2 0.03 -0.09 0.19 -0.04 2.28 2.37 3h5tA1 PRO 320 HB3 0.01 0.11 0.11 -0.04 2.02 2.21 3h5tA1 PRO 320 HG2 0.04 -0.08 0.10 -0.04 2.03 2.06 3h5tA1 PRO 320 HG3 0.03 0.15 0.13 -0.04 2.03 2.29 3h5tA1 PRO 320 HD2 0.03 0.05 0.13 -0.04 3.68 3.86 3h5tA1 PRO 320 HD3 0.01 0.29 0.23 -0.04 3.65 4.13 3h5tA1 ASN 321 H 0.06 0.51 0.22 -0.55 8.53 8.77 3h5tA1 ASN 321 HA 0.15 0.08 0.36 -0.75 4.76 4.59 3h5tA1 ASN 321 HB2 0.08 -0.00 0.11 -0.04 2.88 3.03 3h5tA1 ASN 321 HB3 0.15 0.03 -0.05 -0.04 2.79 2.88 3h5tA1 ASN 321 HD21 0.11 -0.08 0.06 -0.04 7.03 7.07 3h5tA1 ASN 321 HD22 0.08 -0.03 0.07 -0.04 7.74 7.82 3h5tA1 LYS 322 H 0.04 0.11 -0.10 -0.55 8.42 7.91 3h5tA1 LYS 322 HA 0.01 0.37 0.58 -0.75 4.32 4.52 3h5tA1 LYS 322 HB2 0.00 -0.01 0.12 -0.04 1.87 1.94 3h5tA1 LYS 322 HB3 -0.00 -0.03 0.07 -0.04 1.79 1.78 3h5tA1 LYS 322 HG2 -0.03 0.02 -0.14 -0.04 1.46 1.27 3h5tA1 LYS 322 HG3 -0.02 0.01 0.01 -0.04 1.46 1.42 3h5tA1 LYS 322 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.60 3h5tA1 LYS 322 HD3 -0.04 0.00 -0.03 -0.04 1.68 1.58 3h5tA1 LYS 322 HE2 -0.03 -0.01 -0.19 -0.04 2.99 2.72 3h5tA1 LYS 322 HE3 -0.03 -0.00 -0.04 -0.04 2.99 2.88 3h5tA1 LEU 323 H 0.04 0.07 -0.25 -0.55 8.37 7.68 3h5tA1 LEU 323 HA 0.07 0.12 0.40 -0.75 4.35 4.18 3h5tA1 LEU 323 HB2 0.02 -0.01 0.08 -0.04 1.64 1.68 3h5tA1 LEU 323 HB3 0.05 0.12 0.10 -0.04 1.64 1.86 3h5tA1 LEU 323 HG 0.07 -0.02 -0.13 -0.04 1.64 1.52 3h5tA1 LEU 323 HD13 0.04 0.01 0.02 -0.04 0.93 0.96 3h5tA1 LEU 323 HD23 0.03 0.01 -0.00 -0.04 0.89 0.89 3h5tA1 LYS 324 H 0.10 0.36 -0.22 -0.55 8.42 8.11 3h5tA1 LYS 324 HA 0.10 0.04 0.32 -0.75 4.32 4.02 3h5tA1 LYS 324 HB2 0.12 0.04 0.03 -0.04 1.87 2.02 3h5tA1 LYS 324 HB3 0.29 0.09 0.10 -0.04 1.79 2.22 3h5tA1 LYS 324 HG2 0.34 0.02 -0.17 -0.04 1.46 1.61 3h5tA1 LYS 324 HG3 0.09 -0.01 -0.06 -0.04 1.46 1.44 3h5tA1 LYS 324 HD2 0.02 -0.00 0.00 -0.04 1.69 1.67 3h5tA1 LYS 324 HD3 0.08 -0.04 -0.05 -0.04 1.68 1.62 3h5tA1 LYS 324 HE2 0.25 0.03 -0.01 -0.04 2.99 3.23 3h5tA1 LYS 324 HE3 -0.09 0.02 -0.07 -0.04 2.99 2.80 3h5tA1 GLY 325 H 0.04 0.37 -0.31 -0.55 8.43 7.99 3h5tA1 GLY 325 HA2 -0.73 0.02 0.44 -0.51 4.01 3.22 3h5tA1 GLY 325 HA3 -0.67 0.27 0.35 -0.51 4.01 3.46 3h5tA1 PHE 326 H 0.08 0.46 -0.11 -0.55 8.34 8.22 3h5tA1 PHE 326 HA -0.11 0.28 0.38 -0.75 4.62 4.41 3h5tA1 PHE 326 HB2 -0.06 0.02 0.15 -0.04 3.15 3.22 3h5tA1 PHE 326 HB3 -0.04 -0.00 0.16 -0.04 3.06 3.13 3h5tA1 PHE 326 HD2 -0.04 0.01 -0.12 -0.04 7.28 7.09 3h5tA1 PHE 326 HE2 -0.02 0.12 -0.19 -0.04 7.38 7.24 3h5tA1 PHE 326 HZ -0.02 0.04 -0.05 -0.04 7.32 7.25 3h5tA1 LYS 327 H 0.10 0.67 -0.11 -0.55 8.42 8.53 3h5tA1 LYS 327 HA -0.09 0.04 0.36 -0.75 4.32 3.88 3h5tA1 LYS 327 HB2 0.04 0.05 0.03 -0.04 1.87 1.94 3h5tA1 LYS 327 HB3 0.01 -0.03 -0.04 -0.04 1.79 1.69 3h5tA1 LYS 327 HG2 0.11 -0.01 -0.01 -0.04 1.46 1.50 3h5tA1 LYS 327 HG3 0.12 0.19 0.03 -0.04 1.46 1.76 3h5tA1 LYS 327 HD2 0.05 -0.06 -0.12 -0.04 1.69 1.52 3h5tA1 LYS 327 HD3 0.04 -0.00 -0.07 -0.04 1.68 1.60 3h5tA1 LYS 327 HE2 0.07 -0.04 -0.06 -0.04 2.99 2.92 3h5tA1 LYS 327 HE3 0.05 -0.02 -0.06 -0.04 2.99 2.91 3h5tA1 ALA 328 H -0.04 0.32 -0.48 -0.55 8.40 7.65 3h5tA1 ALA 328 HA -0.01 0.03 0.31 -0.75 4.34 3.92 3h5tA1 ALA 328 HB3 0.04 0.04 0.07 -0.04 1.41 1.51 3h5tA1 GLY 329 H -0.19 0.63 -0.02 -0.55 8.43 8.31 3h5tA1 GLY 329 HA2 -0.11 -0.00 0.35 -0.51 4.01 3.74 3h5tA1 GLY 329 HA3 -0.18 0.09 0.33 -0.51 4.01 3.73 3h5tA1 GLU 330 H -0.35 0.62 -0.20 -0.55 8.60 8.12 3h5tA1 GLU 330 HA -0.23 0.03 0.37 -0.75 4.29 3.70 3h5tA1 GLU 330 HB2 -0.36 0.07 0.13 -0.04 2.09 1.89 3h5tA1 GLU 330 HB3 -0.21 -0.04 -0.07 -0.04 1.99 1.63 3h5tA1 GLU 330 HG2 -1.20 0.05 0.05 -0.04 2.34 1.20 3h5tA1 GLU 330 HG3 -0.74 -0.06 -0.04 -0.04 2.34 1.45 3h5tA1 THR 331 H -0.12 0.68 -0.19 -0.55 8.28 8.11 3h5tA1 THR 331 HA -0.07 -0.02 0.33 -0.75 4.39 3.87 3h5tA1 THR 331 HB -0.05 0.13 0.12 -0.04 4.32 4.48 3h5tA1 THR 331 HG23 -0.05 -0.03 -0.13 -0.04 1.22 0.97 3h5tA1 LEU 332 H -0.07 0.51 -0.28 -0.55 8.37 7.98 3h5tA1 LEU 332 HA -0.03 0.02 0.27 -0.75 4.35 3.86 3h5tA1 LEU 332 HB2 -0.03 -0.00 -0.01 -0.04 1.64 1.56 3h5tA1 LEU 332 HB3 -0.06 0.14 0.11 -0.04 1.64 1.79 3h5tA1 LEU 332 HG -0.03 0.01 -0.29 -0.04 1.64 1.29 3h5tA1 LEU 332 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.77 3h5tA1 LEU 332 HD23 -0.01 -0.04 -0.33 -0.04 0.89 0.47 3h5tA1 LEU 333 H -0.08 0.65 -0.06 -0.55 8.37 8.33 3h5tA1 LEU 333 HA -0.04 -0.01 0.33 -0.75 4.35 3.88 3h5tA1 LEU 333 HB2 -0.08 0.09 0.10 -0.04 1.64 1.71 3h5tA1 LEU 333 HB3 -0.05 -0.04 -0.03 -0.04 1.64 1.49 3h5tA1 LEU 333 HG -0.08 0.19 -0.01 -0.04 1.64 1.69 3h5tA1 LEU 333 HD13 -0.07 -0.03 -0.13 -0.04 0.93 0.66 3h5tA1 LEU 333 HD23 -0.04 -0.03 -0.08 -0.04 0.89 0.71 3h5tA1 LYS 334 H -0.06 0.67 -0.20 -0.55 8.42 8.28 3h5tA1 LYS 334 HA -0.02 -0.00 0.36 -0.75 4.32 3.90 3h5tA1 LYS 334 HB2 -0.05 0.13 0.02 -0.04 1.87 1.93 3h5tA1 LYS 334 HB3 -0.03 -0.03 -0.24 -0.04 1.79 1.46 3h5tA1 LYS 334 HG2 -0.01 -0.06 -0.01 -0.04 1.46 1.34 3h5tA1 LYS 334 HG3 -0.04 0.04 -0.02 -0.04 1.46 1.40 3h5tA1 LYS 334 HD2 -0.03 -0.03 -0.11 -0.04 1.69 1.48 3h5tA1 LYS 334 HD3 0.00 0.15 -0.06 -0.04 1.68 1.73 3h5tA1 LYS 334 HE2 0.02 -0.06 -0.03 -0.04 2.99 2.89 3h5tA1 LYS 334 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 3h5tA1 MET 335 H -0.04 0.47 -0.35 -0.55 8.47 8.00 3h5tA1 MET 335 HA -0.03 0.09 0.42 -0.75 4.52 4.25 3h5tA1 MET 335 HB2 -0.03 0.22 0.22 -0.04 2.15 2.52 3h5tA1 MET 335 HB3 -0.02 -0.06 -0.03 -0.04 2.03 1.88 3h5tA1 MET 335 HG2 -0.05 -0.05 0.01 -0.04 2.63 2.50 3h5tA1 MET 335 HG3 -0.05 0.11 -0.03 -0.04 2.56 2.55 3h5tA1 MET 335 HE3 -0.01 0.03 0.09 -0.04 2.10 2.17 3h5tA1 ILE 336 H -0.02 0.57 0.00 -0.55 8.25 8.25 3h5tA1 ILE 336 HA -0.01 0.05 0.47 -0.75 4.18 3.94 3h5tA1 ILE 336 HB -0.02 0.06 0.10 -0.04 1.89 1.99 3h5tA1 ILE 336 HG12 -0.01 0.11 0.08 -0.04 1.49 1.64 3h5tA1 ILE 336 HG13 -0.01 0.06 0.04 -0.04 1.21 1.25 3h5tA1 ILE 336 HG23 -0.01 -0.02 -0.04 -0.04 0.93 0.82 3h5tA1 ILE 336 HD13 -0.01 -0.07 -0.23 -0.04 0.88 0.53 3h5tA1 ASP 337 H -0.01 0.36 -0.49 -0.55 8.40 7.72 3h5tA1 ASP 337 HA -0.00 0.10 0.67 -0.75 4.63 4.64 3h5tA1 ASP 337 HB2 -0.01 0.03 0.04 -0.04 2.71 2.73 3h5tA1 ASP 337 HB3 -0.01 -0.02 0.09 -0.04 2.70 2.73 3h5tA1 LYS 338 H -0.00 0.41 -0.65 -0.55 8.42 7.63 3h5tA1 LYS 338 HA 0.00 0.09 0.34 -0.75 4.32 4.00 3h5tA1 LYS 338 HB2 0.01 0.09 -0.09 -0.04 1.87 1.84 3h5tA1 LYS 338 HB3 0.01 -0.11 0.21 -0.04 1.79 1.86 3h5tA1 LYS 338 HG2 0.00 0.07 -0.15 -0.04 1.46 1.34 3h5tA1 LYS 338 HG3 0.01 -0.10 -0.02 -0.04 1.46 1.31 3h5tA1 LYS 338 HD2 0.01 -0.10 0.06 -0.04 1.69 1.62 3h5tA1 LYS 338 HD3 0.00 0.18 0.10 -0.04 1.68 1.92 3h5tA1 LYS 338 HE2 0.00 0.09 0.05 -0.04 2.99 3.10 3h5tA1 LYS 338 HE3 0.00 -0.09 0.03 -0.04 2.99 2.89 3h5tA1 GLU 339 H 0.00 0.84 -0.18 -0.55 8.60 8.72 3h5tA1 GLU 339 HA 0.04 0.05 0.72 -0.75 4.29 4.35 3h5tA1 GLU 339 HB2 0.00 0.08 0.08 -0.04 2.09 2.22 3h5tA1 GLU 339 HB3 0.03 -0.03 0.01 -0.04 1.99 1.96 3h5tA1 GLU 339 HG2 0.02 0.18 -0.07 -0.04 2.34 2.42 3h5tA1 GLU 339 HG3 0.01 -0.06 0.01 -0.04 2.34 2.26 3h5tA1 TYR 340 H 0.15 0.06 0.13 -0.55 8.29 8.08 3h5tA1 TYR 340 HA 0.00 0.13 0.57 -0.75 4.56 4.52 3h5tA1 TYR 340 HB2 0.01 0.01 0.07 -0.04 3.06 3.11 3h5tA1 TYR 340 HB3 0.01 -0.04 0.10 -0.04 2.98 3.00 3h5tA1 TYR 340 HD2 0.01 -0.01 -0.16 -0.04 7.15 6.94 3h5tA1 TYR 340 HE2 0.01 -0.06 -0.12 -0.04 6.85 6.64 3h5tA1 VAL 341 H -0.82 0.27 0.17 -0.55 8.24 7.31 3h5tA1 VAL 341 HA -0.24 0.12 0.75 -0.75 4.13 4.00 3h5tA1 VAL 341 HB -0.14 -0.02 -0.00 -0.04 2.12 1.92 3h5tA1 VAL 341 HG13 -0.09 0.07 -0.29 -0.04 0.97 0.62 3h5tA1 VAL 341 HG23 -0.18 0.01 -0.14 -0.04 0.95 0.60 3h5tA1 GLU 342 H -0.11 0.11 0.07 -0.55 8.60 8.12 3h5tA1 GLU 342 HA -0.05 0.13 0.59 -0.75 4.29 4.20 3h5tA1 GLU 342 HB2 0.02 -0.02 0.04 -0.04 2.09 2.08 3h5tA1 GLU 342 HB3 0.06 0.05 0.04 -0.04 1.99 2.10 3h5tA1 GLU 342 HG2 0.23 0.03 0.00 -0.04 2.34 2.55 3h5tA1 GLU 342 HG3 0.15 -0.02 -0.01 -0.04 2.34 2.42 3h5tA1 PRO 343 HA -0.01 0.10 0.50 -0.51 4.44 4.52 3h5tA1 PRO 343 HB2 0.04 -0.02 0.06 -0.04 2.28 2.31 3h5tA1 PRO 343 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 3h5tA1 PRO 343 HG2 0.05 0.01 0.10 -0.04 2.03 2.14 3h5tA1 PRO 343 HG3 -0.01 0.11 0.09 -0.04 2.03 2.18 3h5tA1 PRO 343 HD2 0.07 0.04 0.25 -0.04 3.68 3.99 3h5tA1 PRO 343 HD3 0.03 0.20 0.31 -0.04 3.65 4.16 3h5tA1 GLU 344 H 0.06 0.18 -0.08 -0.55 8.60 8.21 3h5tA1 GLU 344 HA 0.15 0.30 0.97 -0.75 4.29 4.95 3h5tA1 GLU 344 HB2 0.09 -0.04 0.03 -0.04 2.09 2.13 3h5tA1 GLU 344 HB3 0.18 -0.01 -0.01 -0.04 1.99 2.12 3h5tA1 GLU 344 HG2 0.15 0.10 -0.04 -0.04 2.34 2.51 3h5tA1 GLU 344 HG3 0.07 -0.08 -0.43 -0.04 2.34 1.86 3h5tA1 VAL 345 H 0.05 0.68 0.34 -0.55 8.24 8.76 3h5tA1 VAL 345 HA 0.04 0.13 0.89 -0.75 4.13 4.44 3h5tA1 VAL 345 HB -0.01 -0.02 0.11 -0.04 2.12 2.16 3h5tA1 VAL 345 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.76 3h5tA1 VAL 345 HG23 0.02 0.02 -0.20 -0.04 0.95 0.75 3h5tA1 GLU 346 H 0.04 0.19 0.12 -0.55 8.60 8.40 3h5tA1 GLU 346 HA 0.02 0.45 1.02 -0.75 4.29 5.03 3h5tA1 GLU 346 HB2 0.06 -0.01 0.02 -0.04 2.09 2.11 3h5tA1 GLU 346 HB3 0.04 -0.01 0.14 -0.04 1.99 2.12 3h5tA1 GLU 346 HG2 0.04 0.10 -0.23 -0.04 2.34 2.21 3h5tA1 GLU 346 HG3 0.06 -0.03 0.02 -0.04 2.34 2.34 3h5tA1 LEU 347 H 0.00 0.37 -0.17 -0.55 8.37 8.02 3h5tA1 LEU 347 HA 0.03 0.12 0.61 -0.75 4.35 4.35 3h5tA1 LEU 347 HB2 0.02 -0.11 -0.15 -0.04 1.64 1.36 3h5tA1 LEU 347 HB3 0.04 0.10 -0.06 -0.04 1.64 1.68 3h5tA1 LEU 347 HG -0.01 -0.02 -0.17 -0.04 1.64 1.40 3h5tA1 LEU 347 HD13 0.05 -0.00 -0.08 -0.04 0.93 0.85 3h5tA1 LEU 347 HD23 0.03 0.03 -0.13 -0.04 0.89 0.78 3h5tA1 GLU 348 H 0.03 0.14 0.19 -0.55 8.60 8.41 3h5tA1 GLU 348 HA 0.03 0.07 0.72 -0.75 4.29 4.36 3h5tA1 GLU 348 HB2 0.03 0.02 0.10 -0.04 2.09 2.19 3h5tA1 GLU 348 HB3 0.02 -0.03 0.15 -0.04 1.99 2.09 3h5tA1 GLU 348 HG2 0.02 -0.04 -0.26 -0.04 2.34 2.01 3h5tA1 GLU 348 HG3 0.02 0.06 0.14 -0.04 2.34 2.53 3h5tA1 THR 349 H 0.03 0.15 0.24 -0.55 8.28 8.15 3h5tA1 THR 349 HA -0.01 0.26 0.95 -0.75 4.39 4.84 3h5tA1 THR 349 HB -0.09 0.10 0.02 -0.04 4.32 4.31 3h5tA1 THR 349 HG23 0.06 -0.02 -0.15 -0.04 1.22 1.07 3h5tA1 SER 350 H -0.03 0.50 0.28 -0.55 8.46 8.66 3h5tA1 SER 350 HA 0.05 0.12 0.79 -0.75 4.49 4.69 3h5tA1 SER 350 HB2 0.03 0.08 0.06 -0.04 3.95 4.09 3h5tA1 SER 350 HB3 0.02 0.05 -0.12 -0.04 3.93 3.83 3h5tA1 PHE 351 H 0.19 0.15 0.16 -0.55 8.34 8.28 3h5tA1 PHE 351 HA -0.03 0.04 0.62 -0.75 4.62 4.49 3h5tA1 PHE 351 HB2 -0.01 -0.01 0.09 -0.04 3.15 3.18 3h5tA1 PHE 351 HB3 -0.00 0.02 0.08 -0.04 3.06 3.11 3h5tA1 PHE 351 HD2 -0.02 -0.03 -0.14 -0.04 7.28 7.05 3h5tA1 PHE 351 HE2 0.00 -0.03 -0.17 -0.04 7.38 7.15 3h5tA1 PHE 351 HZ 0.01 0.05 -0.11 -0.04 7.32 7.23 3h5tA1 HIS 352 H -0.68 0.60 0.28 -0.55 8.41 8.06 3h5tA1 HIS 352 HA -0.28 0.19 0.87 -0.75 4.63 4.66 3h5tA1 HIS 352 HB2 -0.19 -0.03 -0.04 -0.04 3.26 2.96 3h5tA1 HIS 352 HB3 -0.28 -0.05 0.22 -0.04 3.20 3.03 3h5tA1 HIS 352 HD2 -0.10 0.04 0.01 -0.04 6.97 6.87 3h5tA1 HIS 352 HE1 -0.08 -0.00 -0.06 -0.04 7.75 7.56 3h5tA1 PRO 353 HA -0.35 0.03 0.36 -0.51 4.44 3.96 3h5tA1 PRO 353 HB2 -0.23 0.03 0.07 -0.04 2.28 2.11 3h5tA1 PRO 353 HB3 -0.08 0.05 0.07 -0.04 2.02 2.02 3h5tA1 PRO 353 HG2 -0.08 0.05 0.06 -0.04 2.03 2.01 3h5tA1 PRO 353 HG3 0.01 0.02 0.04 -0.04 2.03 2.06 3h5tA1 PRO 353 HD2 -0.31 0.09 0.17 -0.04 3.68 3.58 3h5tA1 PRO 353 HD3 -0.23 0.26 -0.08 -0.04 3.65 3.55 3h5tA1 GLY 354 H -0.72 -0.02 -0.38 -0.55 8.43 6.76 3h5tA1 GLY 354 HA2 -0.30 0.01 0.10 -0.51 4.01 3.30 3h5tA1 GLY 354 HA3 -0.16 0.02 -0.06 -0.51 4.01 3.29 3h5tA1 SER 355 H -0.05 0.53 0.17 -0.55 8.46 8.56 3h5tA1 SER 355 HA -0.04 0.11 0.91 -0.75 4.49 4.72 3h5tA1 SER 355 HB2 -0.02 -0.04 0.23 -0.04 3.95 4.08 3h5tA1 SER 355 HB3 -0.04 -0.04 -0.08 -0.04 3.93 3.73 3h5tA1 THR 356 H -0.02 0.20 0.04 -0.55 8.28 7.94 3h5tA1 THR 356 HA -0.01 0.24 0.75 -0.75 4.39 4.61 3h5tA1 THR 356 HB -0.03 -0.07 0.34 -0.04 4.32 4.52 3h5tA1 THR 356 HG23 -0.04 0.03 -0.12 -0.04 1.22 1.05 3h5tA1 VAL 357 H 0.00 0.05 -0.15 -0.55 8.24 7.59 3h5tA1 VAL 357 HA 0.04 0.16 0.53 -0.75 4.13 4.11 3h5tA1 VAL 357 HB 0.03 0.09 0.06 -0.04 2.12 2.26 3h5tA1 VAL 357 HG13 0.01 -0.12 0.10 -0.04 0.97 0.91 3h5tA1 VAL 357 HG23 0.06 0.01 -0.02 -0.04 0.95 0.95 3h5tA1 ALA 358 H 0.04 0.07 0.02 -0.55 8.40 7.98 3h5tA1 ALA 358 HA 0.04 0.03 0.20 -0.75 4.34 3.86 3h5tA1 ALA 358 HB3 0.05 0.06 -0.09 -0.04 1.41 1.39