============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. HIS 3 0.900 9.092 42.162 45.754 -99.200 -91.000 TYR 8 0.840 4.301 38.225 36.240 -99.200 -91.000 TYR 27 0.840 21.771 44.784 10.032 -99.200 -91.000 PHE 39 1.000 11.870 35.898 27.278 -99.200 -91.000 HIS 51 0.900 11.425 43.659 42.204 -99.200 -91.000 PHE 60 1.000 20.331 43.557 24.852 -99.200 -91.000 PHE 69 1.000 18.088 55.661 26.829 -99.200 -91.000 TYR 71 0.840 14.003 63.921 20.773 -99.200 -91.000 PHE 80 1.000 12.392 70.777 24.986 -99.200 -91.000 PHE 96 1.000 13.471 60.082 3.610 -99.200 -91.000 HIS 106 0.900 12.536 72.634 3.503 -99.200 -91.000 HIS 121 0.900 25.945 60.583 16.463 -99.200 -91.000 TRP 154 1.040 34.958 49.705 19.080 -99.200 -91.000 TRP6 154 1.020 34.161 51.666 18.020 -99.200 -91.000 TYR 157 0.840 31.929 51.659 13.549 -99.200 -91.000 HIS 172 0.900 25.743 61.055 0.702 -99.200 -91.000 TYR 177 0.840 15.042 67.892 0.682 -99.200 -91.000 TYR 191 0.840 21.535 55.424 13.706 -99.200 -91.000 HIS 217 0.900 20.500 55.974 38.294 -99.200 -91.000 TYR 243 0.840 9.549 52.046 13.884 -99.200 -91.000 TRP 249 1.040 3.505 49.525 22.329 -99.200 -91.000 TRP6 249 1.020 4.536 47.394 22.470 -99.200 -91.000 PHE 278 1.000 19.373 39.489 24.687 -99.200 -91.000 PHE 302 1.000 2.720 41.945 37.763 -99.200 -91.000 HIS 305 0.900 -2.905 50.917 28.696 -99.200 -91.000 PHE 319 1.000 -1.659 63.105 61.414 -99.200 -91.000 PHE 328 1.000 -1.152 70.314 66.317 -99.200 -91.000 HIS 330 0.900 1.305 65.965 61.373 -99.200 -91.000 PHE 337 1.000 -3.671 70.276 39.570 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3if5A1 MET 1 HA 0.00 -0.07 0.16 -0.75 4.52 3.86 3if5A1 MET 1 HB2 -0.01 -0.00 0.07 -0.04 2.15 2.16 3if5A1 MET 1 HB3 -0.01 -0.03 0.05 -0.04 2.03 2.00 3if5A1 MET 1 HG2 -0.01 -0.02 -0.02 -0.04 2.63 2.53 3if5A1 MET 1 HG3 -0.02 -0.01 -0.29 -0.04 2.56 2.20 3if5A1 MET 1 HE3 -0.10 0.01 -0.05 -0.04 2.10 1.92 3if5A1 ARG 2 H 0.01 0.09 0.10 -0.55 8.46 8.11 3if5A1 ARG 2 HA 0.04 0.17 0.85 -0.75 4.34 4.66 3if5A1 ARG 2 HB2 0.04 -0.01 0.08 -0.04 1.90 1.97 3if5A1 ARG 2 HB3 0.03 0.00 0.02 -0.04 1.80 1.81 3if5A1 ARG 2 HG2 0.01 -0.04 0.04 -0.04 1.67 1.64 3if5A1 ARG 2 HG3 0.03 0.04 -0.34 -0.04 1.67 1.36 3if5A1 ARG 2 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.18 3if5A1 ARG 2 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.14 3if5A1 HIS 3 H 0.14 0.12 0.14 -0.55 8.41 8.27 3if5A1 HIS 3 HA -0.02 0.17 0.51 -0.75 4.63 4.54 3if5A1 HIS 3 HB2 0.03 0.06 0.16 -0.04 3.26 3.47 3if5A1 HIS 3 HB3 -0.02 -0.06 0.14 -0.04 3.20 3.21 3if5A1 HIS 3 HD2 0.05 0.05 0.02 -0.04 6.97 7.05 3if5A1 HIS 3 HE1 -0.21 0.03 0.03 -0.04 7.75 7.55 3if5A1 PRO 4 HA 0.04 0.10 0.55 -0.51 4.44 4.61 3if5A1 PRO 4 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 3if5A1 PRO 4 HB3 -0.02 0.07 0.11 -0.04 2.02 2.14 3if5A1 PRO 4 HG2 -0.17 -0.01 0.11 -0.04 2.03 1.92 3if5A1 PRO 4 HG3 -0.13 0.08 0.09 -0.04 2.03 2.03 3if5A1 PRO 4 HD2 -0.64 0.06 0.27 -0.04 3.68 3.33 3if5A1 PRO 4 HD3 -0.17 0.31 0.25 -0.04 3.65 4.01 3if5A1 ILE 5 H 0.26 0.15 -0.13 -0.55 8.25 7.99 3if5A1 ILE 5 HA 0.12 0.08 0.40 -0.75 4.18 4.03 3if5A1 ILE 5 HB -0.55 0.01 0.09 -0.04 1.89 1.40 3if5A1 ILE 5 HG12 -0.21 0.06 -0.01 -0.04 1.49 1.29 3if5A1 ILE 5 HG13 -0.26 0.03 0.01 -0.04 1.21 0.94 3if5A1 ILE 5 HG23 -0.03 0.00 -0.22 -0.04 0.93 0.65 3if5A1 ILE 5 HD13 -0.02 -0.00 -0.01 -0.04 0.88 0.80 3if5A1 PRO 6 HA 0.08 0.05 0.40 -0.51 4.44 4.46 3if5A1 PRO 6 HB2 0.06 0.08 0.07 -0.04 2.28 2.45 3if5A1 PRO 6 HB3 0.09 -0.06 0.23 -0.04 2.02 2.23 3if5A1 PRO 6 HG2 0.07 0.24 0.06 -0.04 2.03 2.36 3if5A1 PRO 6 HG3 0.07 0.03 0.11 -0.04 2.03 2.20 3if5A1 PRO 6 HD2 0.04 -0.03 -0.19 -0.04 3.68 3.46 3if5A1 PRO 6 HD3 -0.48 0.09 0.08 -0.04 3.65 3.30 3if5A1 ASP 7 H 0.08 0.26 -0.59 -0.55 8.40 7.59 3if5A1 ASP 7 HA 0.04 0.05 0.56 -0.75 4.63 4.53 3if5A1 ASP 7 HB2 0.07 0.19 0.13 -0.04 2.71 3.05 3if5A1 ASP 7 HB3 0.05 -0.03 0.00 -0.04 2.70 2.68 3if5A1 TYR 8 H 0.22 0.47 0.05 -0.55 8.29 8.48 3if5A1 TYR 8 HA 0.05 0.03 0.45 -0.75 4.56 4.34 3if5A1 TYR 8 HB2 0.17 0.01 0.10 -0.04 3.06 3.29 3if5A1 TYR 8 HB3 0.20 0.10 0.23 -0.04 2.98 3.46 3if5A1 TYR 8 HD2 0.12 0.01 -0.09 -0.04 7.15 7.15 3if5A1 TYR 8 HE2 -0.12 0.01 -0.10 -0.04 6.85 6.60 3if5A1 LEU 9 H 0.18 0.61 -0.17 -0.55 8.37 8.45 3if5A1 LEU 9 HA -0.14 0.01 0.30 -0.75 4.35 3.77 3if5A1 LEU 9 HB2 0.05 0.18 -0.07 -0.04 1.64 1.75 3if5A1 LEU 9 HB3 0.01 -0.06 -0.16 -0.04 1.64 1.38 3if5A1 LEU 9 HG 0.24 0.15 -0.14 -0.04 1.64 1.86 3if5A1 LEU 9 HD13 0.13 -0.02 -0.33 -0.04 0.93 0.66 3if5A1 LEU 9 HD23 0.28 -0.01 -0.13 -0.04 0.89 0.99 3if5A1 ALA 10 H -0.02 0.43 -0.33 -0.55 8.40 7.94 3if5A1 ALA 10 HA -0.06 -0.07 0.41 -0.75 4.34 3.86 3if5A1 ALA 10 HB3 -0.01 0.06 0.16 -0.04 1.41 1.57 3if5A1 SER 11 H -0.11 0.51 -0.29 -0.55 8.46 8.03 3if5A1 SER 11 HA -0.06 0.01 0.46 -0.75 4.49 4.15 3if5A1 SER 11 HB2 -0.22 0.20 0.20 -0.04 3.95 4.09 3if5A1 SER 11 HB3 -0.09 -0.07 0.02 -0.04 3.93 3.75 3if5A1 LEU 12 H -0.32 0.53 -0.08 -0.55 8.37 7.95 3if5A1 LEU 12 HA -0.13 -0.02 0.39 -0.75 4.35 3.84 3if5A1 LEU 12 HB2 -0.29 0.14 0.15 -0.04 1.64 1.60 3if5A1 LEU 12 HB3 -0.09 -0.02 -0.10 -0.04 1.64 1.38 3if5A1 LEU 12 HG -0.60 0.04 -0.02 -0.04 1.64 1.03 3if5A1 LEU 12 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.83 3if5A1 LEU 12 HD23 -0.06 -0.02 0.01 -0.04 0.89 0.78 3if5A1 VAL 13 H -0.14 0.51 -0.30 -0.55 8.24 7.76 3if5A1 VAL 13 HA -0.13 0.00 0.31 -0.75 4.13 3.55 3if5A1 VAL 13 HB -0.10 0.18 0.12 -0.04 2.12 2.28 3if5A1 VAL 13 HG13 -0.07 -0.02 -0.08 -0.04 0.97 0.75 3if5A1 VAL 13 HG23 -0.38 0.02 -0.14 -0.04 0.95 0.41 3if5A1 THR 14 H -0.03 0.39 -0.26 -0.55 8.28 7.82 3if5A1 THR 14 HA 0.03 0.06 0.45 -0.75 4.39 4.17 3if5A1 THR 14 HB -0.02 0.09 0.16 -0.04 4.32 4.51 3if5A1 THR 14 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.10 3if5A1 GLU 15 H -0.01 0.66 0.01 -0.55 8.60 8.72 3if5A1 GLU 15 HA 0.00 0.05 0.48 -0.75 4.29 4.07 3if5A1 GLU 15 HB2 -0.03 0.02 0.08 -0.04 2.09 2.12 3if5A1 GLU 15 HB3 -0.02 -0.05 0.18 -0.04 1.99 2.07 3if5A1 GLU 15 HG2 -0.00 -0.00 -0.21 -0.04 2.34 2.08 3if5A1 GLU 15 HG3 -0.01 -0.02 0.00 -0.04 2.34 2.27 3if5A1 LEU 16 H 0.06 0.58 0.12 -0.55 8.37 8.59 3if5A1 LEU 16 HA 0.01 0.00 0.42 -0.75 4.35 4.03 3if5A1 LEU 16 HB2 0.33 0.11 0.02 -0.04 1.64 2.06 3if5A1 LEU 16 HB3 0.02 -0.08 0.05 -0.04 1.64 1.59 3if5A1 LEU 16 HG 0.05 0.04 0.11 -0.04 1.64 1.81 3if5A1 LEU 16 HD13 0.13 -0.02 -0.12 -0.04 0.93 0.88 3if5A1 LEU 16 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 3if5A1 GLY 17 H 0.15 0.27 -0.58 -0.55 8.43 7.73 3if5A1 GLY 17 HA2 -0.01 0.06 0.53 -0.51 4.01 4.08 3if5A1 GLY 17 HA3 0.16 0.15 0.35 -0.51 4.01 4.16 3if5A1 ALA 18 H 0.01 0.39 -0.59 -0.55 8.40 7.67 3if5A1 ALA 18 HA 0.00 0.00 0.46 -0.75 4.34 4.05 3if5A1 ALA 18 HB3 -0.00 0.00 0.14 -0.04 1.41 1.51 3if5A1 VAL 19 H -0.04 0.36 -0.32 -0.55 8.24 7.69 3if5A1 VAL 19 HA -0.03 0.13 0.77 -0.75 4.13 4.24 3if5A1 VAL 19 HB -0.04 -0.11 0.06 -0.04 2.12 1.99 3if5A1 VAL 19 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.72 3if5A1 VAL 19 HG23 -0.05 0.01 -0.07 -0.04 0.95 0.80 3if5A1 ASN 20 H -0.05 0.07 -0.00 -0.55 8.53 8.00 3if5A1 ASN 20 HA -0.12 0.16 0.73 -0.75 4.76 4.77 3if5A1 ASN 20 HB2 -0.07 0.06 -0.28 -0.04 2.88 2.55 3if5A1 ASN 20 HB3 -0.06 -0.06 0.12 -0.04 2.79 2.76 3if5A1 ASN 20 HD21 -0.10 0.35 0.03 -0.04 7.03 7.26 3if5A1 ASN 20 HD22 -0.07 -0.06 -0.08 -0.04 7.74 7.49 3if5A1 PRO 21 HA -0.04 0.09 0.47 -0.51 4.44 4.44 3if5A1 PRO 21 HB2 -0.04 -0.03 0.02 -0.04 2.28 2.19 3if5A1 PRO 21 HB3 -0.04 0.02 0.08 -0.04 2.02 2.04 3if5A1 PRO 21 HG2 -0.07 -0.03 -0.10 -0.04 2.03 1.79 3if5A1 PRO 21 HG3 -0.05 0.04 -0.04 -0.04 2.03 1.94 3if5A1 PRO 21 HD2 -0.11 0.20 -0.07 -0.04 3.68 3.67 3if5A1 PRO 21 HD3 -0.06 0.06 -0.06 -0.04 3.65 3.55 3if5A1 GLY 22 H -0.03 0.03 0.15 -0.55 8.43 8.03 3if5A1 GLY 22 HA2 -0.03 -0.06 0.36 -0.51 4.01 3.77 3if5A1 GLY 22 HA3 -0.04 0.17 0.48 -0.51 4.01 4.11 3if5A1 GLU 23 H -0.03 0.52 0.34 -0.55 8.60 8.88 3if5A1 GLU 23 HA -0.04 0.19 0.83 -0.75 4.29 4.53 3if5A1 GLU 23 HB2 -0.02 -0.05 0.04 -0.04 2.09 2.02 3if5A1 GLU 23 HB3 -0.02 0.07 0.11 -0.04 1.99 2.12 3if5A1 GLU 23 HG2 -0.02 0.07 0.01 -0.04 2.34 2.36 3if5A1 GLU 23 HG3 -0.02 -0.09 -0.47 -0.04 2.34 1.71 3if5A1 THR 24 H -0.03 0.16 0.15 -0.55 8.28 8.02 3if5A1 THR 24 HA -0.04 0.21 0.55 -0.75 4.39 4.37 3if5A1 THR 24 HB -0.04 0.17 0.12 -0.04 4.32 4.54 3if5A1 THR 24 HG23 -0.05 0.01 -0.12 -0.04 1.22 1.02 3if5A1 ALA 25 H -0.02 0.27 0.17 -0.55 8.40 8.27 3if5A1 ALA 25 HA 0.03 -0.01 0.47 -0.75 4.34 4.07 3if5A1 ALA 25 HB3 0.01 0.00 0.15 -0.04 1.41 1.53 3if5A1 GLN 26 H 0.03 0.12 0.23 -0.55 8.47 8.30 3if5A1 GLN 26 HA -0.04 0.19 0.57 -0.75 4.36 4.33 3if5A1 GLN 26 HB2 0.03 -0.05 0.07 -0.04 2.15 2.16 3if5A1 GLN 26 HB3 0.01 -0.00 0.08 -0.04 2.02 2.07 3if5A1 GLN 26 HG2 0.00 0.14 0.10 -0.04 2.40 2.61 3if5A1 GLN 26 HG3 0.00 -0.03 0.04 -0.04 2.39 2.35 3if5A1 GLN 26 HE21 -0.02 0.01 0.01 -0.04 6.97 6.93 3if5A1 GLN 26 HE22 -0.02 0.06 0.02 -0.04 7.69 7.71 3if5A1 TYR 27 H 0.16 0.03 -0.09 -0.55 8.29 7.84 3if5A1 TYR 27 HA -0.00 0.09 0.34 -0.75 4.56 4.24 3if5A1 TYR 27 HB2 -0.00 0.03 0.14 -0.04 3.06 3.19 3if5A1 TYR 27 HB3 -0.01 -0.04 0.12 -0.04 2.98 3.02 3if5A1 TYR 27 HD2 -0.00 0.01 -0.11 -0.04 7.15 7.01 3if5A1 TYR 27 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 3if5A1 ILE 28 H -0.39 0.21 -0.44 -0.55 8.25 7.08 3if5A1 ILE 28 HA -0.07 0.28 0.71 -0.75 4.18 4.35 3if5A1 ILE 28 HB -0.14 -0.12 -0.03 -0.04 1.89 1.55 3if5A1 ILE 28 HG12 -1.75 -0.03 -0.19 -0.04 1.49 -0.52 3if5A1 ILE 28 HG13 -0.49 -0.14 -0.05 -0.04 1.21 0.48 3if5A1 ILE 28 HG23 0.09 0.03 -0.22 -0.04 0.93 0.79 3if5A1 ILE 28 HD13 -0.19 0.01 -0.09 -0.04 0.88 0.56 3if5A1 PRO 29 HA -0.04 0.13 0.47 -0.51 4.44 4.49 3if5A1 PRO 29 HB2 -0.02 0.06 0.01 -0.04 2.28 2.29 3if5A1 PRO 29 HB3 -0.02 0.09 0.11 -0.04 2.02 2.17 3if5A1 PRO 29 HG2 -0.02 -0.14 0.15 -0.04 2.03 1.97 3if5A1 PRO 29 HG3 -0.01 0.11 0.10 -0.04 2.03 2.20 3if5A1 PRO 29 HD2 -0.04 0.11 0.24 -0.04 3.68 3.95 3if5A1 PRO 29 HD3 -0.02 0.23 0.18 -0.04 3.65 4.00 3if5A1 VAL 30 H -0.05 0.14 -0.06 -0.55 8.24 7.73 3if5A1 VAL 30 HA -0.01 0.10 0.30 -0.75 4.13 3.76 3if5A1 VAL 30 HB -0.01 0.02 0.03 -0.04 2.12 2.12 3if5A1 VAL 30 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.78 3if5A1 VAL 30 HG23 0.00 0.00 -0.07 -0.04 0.95 0.85 3if5A1 LEU 31 H -0.13 0.06 -0.44 -0.55 8.37 7.31 3if5A1 LEU 31 HA -0.04 0.12 0.71 -0.75 4.35 4.39 3if5A1 LEU 31 HB2 -0.28 0.02 0.07 -0.04 1.64 1.41 3if5A1 LEU 31 HB3 -0.12 0.05 0.07 -0.04 1.64 1.60 3if5A1 LEU 31 HG -0.13 -0.11 -0.07 -0.04 1.64 1.29 3if5A1 LEU 31 HD13 -0.18 -0.00 -0.07 -0.04 0.93 0.64 3if5A1 LEU 31 HD23 0.01 0.03 0.01 -0.04 0.89 0.90 3if5A1 ALA 32 H -0.10 0.33 0.06 -0.55 8.40 8.14 3if5A1 ALA 32 HA -0.05 0.05 0.35 -0.75 4.34 3.94 3if5A1 ALA 32 HB3 -0.05 -0.04 0.09 -0.04 1.41 1.37 3if5A1 GLU 33 H -0.03 0.73 0.02 -0.55 8.60 8.77 3if5A1 GLU 33 HA -0.01 0.14 0.63 -0.75 4.29 4.29 3if5A1 GLU 33 HB2 -0.01 0.01 -0.02 -0.04 2.09 2.03 3if5A1 GLU 33 HB3 -0.00 -0.05 0.09 -0.04 1.99 1.99 3if5A1 GLU 33 HG2 -0.01 0.02 -0.03 -0.04 2.34 2.28 3if5A1 GLU 33 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.28 3if5A1 ALA 34 H -0.01 0.14 -0.67 -0.55 8.40 7.30 3if5A1 ALA 34 HA 0.02 -0.07 0.36 -0.75 4.34 3.90 3if5A1 ALA 34 HB3 0.03 0.05 0.10 -0.04 1.41 1.55 3if5A1 ASP 35 H 0.04 0.03 0.16 -0.55 8.40 8.09 3if5A1 ASP 35 HA 0.01 0.14 0.51 -0.75 4.63 4.54 3if5A1 ASP 35 HB2 0.03 0.02 0.14 -0.04 2.71 2.86 3if5A1 ASP 35 HB3 0.05 -0.03 0.16 -0.04 2.70 2.84 3if5A1 PRO 36 HA -0.08 0.06 0.54 -0.51 4.44 4.45 3if5A1 PRO 36 HB2 -0.06 0.03 0.05 -0.04 2.28 2.26 3if5A1 PRO 36 HB3 -0.05 0.05 0.09 -0.04 2.02 2.07 3if5A1 PRO 36 HG2 -0.03 -0.01 0.05 -0.04 2.03 2.00 3if5A1 PRO 36 HG3 -0.03 0.04 0.09 -0.04 2.03 2.09 3if5A1 PRO 36 HD2 -0.01 -0.01 0.27 -0.04 3.68 3.88 3if5A1 PRO 36 HD3 -0.02 0.44 0.29 -0.04 3.65 4.33 3if5A1 ASP 37 H -0.02 0.07 -0.22 -0.55 8.40 7.69 3if5A1 ASP 37 HA -0.03 0.21 0.60 -0.75 4.63 4.65 3if5A1 ASP 37 HB2 -0.01 -0.02 0.09 -0.04 2.71 2.74 3if5A1 ASP 37 HB3 0.01 -0.04 0.17 -0.04 2.70 2.80 3if5A1 ARG 38 H -0.08 0.54 -0.29 -0.55 8.46 8.08 3if5A1 ARG 38 HA 0.06 0.08 0.82 -0.75 4.34 4.54 3if5A1 ARG 38 HB2 -0.09 0.08 0.00 -0.04 1.90 1.86 3if5A1 ARG 38 HB3 0.16 -0.07 -0.01 -0.04 1.80 1.84 3if5A1 ARG 38 HG2 0.12 -0.02 -0.02 -0.04 1.67 1.70 3if5A1 ARG 38 HG3 0.06 -0.04 -0.50 -0.04 1.67 1.14 3if5A1 ARG 38 HD2 0.32 -0.05 -0.02 -0.04 3.22 3.43 3if5A1 ARG 38 HD3 0.14 -0.06 -0.02 -0.04 3.22 3.24 3if5A1 PHE 39 H 0.13 0.07 0.12 -0.55 8.34 8.11 3if5A1 PHE 39 HA -0.17 0.41 0.82 -0.75 4.62 4.92 3if5A1 PHE 39 HB2 -0.10 0.15 -0.15 -0.04 3.15 3.01 3if5A1 PHE 39 HB3 -0.04 -0.04 0.07 -0.04 3.06 3.01 3if5A1 PHE 39 HD2 -0.06 0.27 0.12 -0.04 7.28 7.57 3if5A1 PHE 39 HE2 -0.02 -0.02 -0.18 -0.04 7.38 7.12 3if5A1 PHE 39 HZ -0.01 -0.02 -0.17 -0.04 7.32 7.09 3if5A1 GLY 40 H 0.20 0.56 0.32 -0.55 8.43 8.96 3if5A1 GLY 40 HA2 -0.15 0.23 1.01 -0.51 4.01 4.60 3if5A1 GLY 40 HA3 0.10 -0.06 -0.14 -0.51 4.01 3.40 3if5A1 ILE 41 H -0.07 0.57 0.32 -0.55 8.25 8.51 3if5A1 ILE 41 HA 0.05 0.29 1.07 -0.75 4.18 4.83 3if5A1 ILE 41 HB -0.06 -0.06 -0.01 -0.04 1.89 1.72 3if5A1 ILE 41 HG12 -0.10 0.08 -0.16 -0.04 1.49 1.26 3if5A1 ILE 41 HG13 -0.48 -0.08 -0.41 -0.04 1.21 0.20 3if5A1 ILE 41 HG23 0.07 0.01 -0.05 -0.04 0.93 0.93 3if5A1 ILE 41 HD13 -0.10 0.02 -0.12 -0.04 0.88 0.64 3if5A1 ALA 42 H 0.08 0.62 0.37 -0.55 8.40 8.93 3if5A1 ALA 42 HA 0.06 0.23 0.96 -0.75 4.34 4.84 3if5A1 ALA 42 HB3 0.05 0.01 -0.18 -0.04 1.41 1.25 3if5A1 LEU 43 H 0.08 0.84 0.38 -0.55 8.37 9.12 3if5A1 LEU 43 HA 0.07 0.36 1.14 -0.75 4.35 5.18 3if5A1 LEU 43 HB2 0.15 -0.12 0.12 -0.04 1.64 1.75 3if5A1 LEU 43 HB3 0.10 0.08 -0.00 -0.04 1.64 1.77 3if5A1 LEU 43 HG 0.16 -0.07 -0.16 -0.04 1.64 1.53 3if5A1 LEU 43 HD13 0.19 -0.00 -0.09 -0.04 0.93 0.99 3if5A1 LEU 43 HD23 0.14 0.04 -0.18 -0.04 0.89 0.86 3if5A1 ALA 44 H 0.02 0.69 0.33 -0.55 8.40 8.90 3if5A1 ALA 44 HA -0.08 0.25 1.12 -0.75 4.34 4.88 3if5A1 ALA 44 HB3 -0.03 0.02 -0.09 -0.04 1.41 1.28 3if5A1 THR 45 H -0.10 0.53 0.25 -0.55 8.28 8.41 3if5A1 THR 45 HA -0.01 0.31 0.79 -0.75 4.39 4.73 3if5A1 THR 45 HB -0.01 0.10 0.18 -0.04 4.32 4.54 3if5A1 THR 45 HG23 -0.05 0.03 -0.04 -0.04 1.22 1.12 3if5A1 PRO 46 HA -0.01 0.12 0.41 -0.51 4.44 4.44 3if5A1 PRO 46 HB2 0.01 -0.00 0.00 -0.04 2.28 2.24 3if5A1 PRO 46 HB3 0.01 0.02 0.01 -0.04 2.02 2.01 3if5A1 PRO 46 HG2 0.01 0.22 -0.05 -0.04 2.03 2.17 3if5A1 PRO 46 HG3 0.01 -0.04 -0.33 -0.04 2.03 1.63 3if5A1 PRO 46 HD2 0.00 -0.01 0.24 -0.04 3.68 3.87 3if5A1 PRO 46 HD3 0.00 0.42 0.35 -0.04 3.65 4.38 3if5A1 THR 47 H -0.01 0.05 -0.20 -0.55 8.28 7.57 3if5A1 THR 47 HA 0.01 0.20 0.54 -0.75 4.39 4.38 3if5A1 THR 47 HB 0.00 0.04 0.10 -0.04 4.32 4.42 3if5A1 THR 47 HG23 0.01 0.01 0.01 -0.04 1.22 1.20 3if5A1 GLY 48 H -0.02 0.28 -0.52 -0.55 8.43 7.62 3if5A1 GLY 48 HA2 -0.01 -0.04 0.01 -0.51 4.01 3.47 3if5A1 GLY 48 HA3 -0.01 0.28 0.72 -0.51 4.01 4.50 3if5A1 ARG 49 H -0.08 -0.05 -0.04 -0.55 8.46 7.73 3if5A1 ARG 49 HA -0.13 0.18 0.64 -0.75 4.34 4.28 3if5A1 ARG 49 HB2 -0.24 -0.07 0.05 -0.04 1.90 1.60 3if5A1 ARG 49 HB3 -0.39 -0.01 0.04 -0.04 1.80 1.40 3if5A1 ARG 49 HG2 -0.05 0.07 -0.05 -0.04 1.67 1.60 3if5A1 ARG 49 HG3 -0.05 -0.01 -0.13 -0.04 1.67 1.44 3if5A1 ARG 49 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 3if5A1 ARG 49 HD3 0.03 -0.00 -0.01 -0.04 3.22 3.20 3if5A1 LEU 50 H -0.26 0.20 0.12 -0.55 8.37 7.88 3if5A1 LEU 50 HA -0.20 0.28 0.98 -0.75 4.35 4.66 3if5A1 LEU 50 HB2 -0.08 0.09 -0.18 -0.04 1.64 1.43 3if5A1 LEU 50 HB3 -0.08 -0.03 0.13 -0.04 1.64 1.63 3if5A1 LEU 50 HG -0.03 -0.07 -0.26 -0.04 1.64 1.25 3if5A1 LEU 50 HD13 -0.03 0.04 -0.14 -0.04 0.93 0.75 3if5A1 LEU 50 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 3if5A1 HIS 51 H -0.18 0.64 0.29 -0.55 8.41 8.61 3if5A1 HIS 51 HA -0.03 0.14 0.95 -0.75 4.63 4.93 3if5A1 HIS 51 HB2 -0.00 -0.00 0.08 -0.04 3.26 3.30 3if5A1 HIS 51 HB3 -0.01 -0.04 0.01 -0.04 3.20 3.12 3if5A1 HIS 51 HD2 -0.09 0.06 -0.06 -0.04 6.97 6.83 3if5A1 HIS 51 HE1 -0.72 0.03 -0.02 -0.04 7.75 6.99 3if5A1 CYS 52 H 0.09 0.25 0.27 -0.55 8.50 8.56 3if5A1 CYS 52 HA 0.06 0.20 0.78 -0.75 4.58 4.87 3if5A1 CYS 52 HB2 0.03 -0.03 0.21 -0.04 2.97 3.14 3if5A1 CYS 52 HB3 0.04 0.00 -0.07 -0.04 2.97 2.90 3if5A1 ALA 53 H 0.00 0.51 0.36 -0.55 8.40 8.73 3if5A1 ALA 53 HA -0.00 0.08 0.56 -0.75 4.34 4.23 3if5A1 ALA 53 HB3 -0.04 0.06 -0.12 -0.04 1.41 1.27 3if5A1 GLY 54 H -0.02 0.15 0.21 -0.55 8.43 8.21 3if5A1 GLY 54 HA2 -0.02 0.08 0.43 -0.51 4.01 3.99 3if5A1 GLY 54 HA3 -0.09 0.30 0.71 -0.51 4.01 4.42 3if5A1 ASP 55 H 0.04 0.50 -0.03 -0.55 8.40 8.37 3if5A1 ASP 55 HA 0.08 0.12 0.57 -0.75 4.63 4.65 3if5A1 ASP 55 HB2 0.25 -0.01 0.03 -0.04 2.71 2.93 3if5A1 ASP 55 HB3 0.22 -0.01 0.14 -0.04 2.70 3.01 3if5A1 ALA 56 H 0.05 0.54 -0.34 -0.55 8.40 8.10 3if5A1 ALA 56 HA 0.13 0.06 0.42 -0.75 4.34 4.20 3if5A1 ALA 56 HB3 0.04 0.05 -0.04 -0.04 1.41 1.42 3if5A1 ASP 57 H 0.06 0.10 -0.36 -0.55 8.40 7.65 3if5A1 ASP 57 HA -0.01 0.13 0.76 -0.75 4.63 4.76 3if5A1 ASP 57 HB2 0.01 0.02 -0.10 -0.04 2.71 2.60 3if5A1 ASP 57 HB3 0.02 0.03 -0.03 -0.04 2.70 2.68 3if5A1 VAL 58 H 0.07 0.20 -0.25 -0.55 8.24 7.70 3if5A1 VAL 58 HA 0.01 0.10 0.65 -0.75 4.13 4.14 3if5A1 VAL 58 HB 0.15 0.06 0.08 -0.04 2.12 2.37 3if5A1 VAL 58 HG13 0.11 0.05 -0.08 -0.04 0.97 1.00 3if5A1 VAL 58 HG23 0.12 -0.04 -0.02 -0.04 0.95 0.98 3if5A1 GLU 59 H -0.06 0.09 0.13 -0.55 8.60 8.21 3if5A1 GLU 59 HA -0.33 0.26 0.42 -0.75 4.29 3.88 3if5A1 GLU 59 HB2 -0.09 -0.03 0.04 -0.04 2.09 1.97 3if5A1 GLU 59 HB3 -0.17 -0.06 -0.07 -0.04 1.99 1.65 3if5A1 GLU 59 HG2 -0.16 -0.00 -0.25 -0.04 2.34 1.88 3if5A1 GLU 59 HG3 -0.08 0.03 -0.02 -0.04 2.34 2.22 3if5A1 PHE 60 H -0.67 0.54 0.36 -0.55 8.34 8.02 3if5A1 PHE 60 HA -0.11 0.03 0.56 -0.75 4.62 4.35 3if5A1 PHE 60 HB2 -0.06 -0.00 0.04 -0.04 3.15 3.09 3if5A1 PHE 60 HB3 -0.47 0.12 -0.17 -0.04 3.06 2.50 3if5A1 PHE 60 HD2 -0.72 0.20 -0.37 -0.04 7.28 6.35 3if5A1 PHE 60 HE2 -0.16 -0.10 -0.18 -0.04 7.38 6.90 3if5A1 PHE 60 HZ 0.01 -0.01 -0.29 -0.04 7.32 6.99 3if5A1 THR 61 H 0.11 0.10 0.11 -0.55 8.28 8.05 3if5A1 THR 61 HA -0.07 0.20 0.29 -0.75 4.39 4.06 3if5A1 THR 61 HB -0.00 0.22 0.16 -0.04 4.32 4.65 3if5A1 THR 61 HG23 -0.03 0.02 0.06 -0.04 1.22 1.23 3if5A1 ILE 62 H -0.05 0.67 0.20 -0.55 8.25 8.52 3if5A1 ILE 62 HA 0.17 0.04 0.38 -0.75 4.18 4.01 3if5A1 ILE 62 HB -0.06 0.08 -0.01 -0.04 1.89 1.86 3if5A1 ILE 62 HG12 0.13 -0.18 -0.41 -0.04 1.49 0.98 3if5A1 ILE 62 HG13 0.13 -0.04 -0.08 -0.04 1.21 1.18 3if5A1 ILE 62 HG23 0.00 0.03 -0.07 -0.04 0.93 0.85 3if5A1 ILE 62 HD13 0.13 0.04 -0.24 -0.04 0.88 0.77 3if5A1 GLN 63 H 0.02 0.61 0.02 -0.55 8.47 8.57 3if5A1 GLN 63 HA -0.01 0.06 0.42 -0.75 4.36 4.08 3if5A1 GLN 63 HB2 0.10 0.07 -0.03 -0.04 2.15 2.25 3if5A1 GLN 63 HB3 0.07 -0.18 0.33 -0.04 2.02 2.20 3if5A1 GLN 63 HG2 0.10 0.18 -0.27 -0.04 2.40 2.37 3if5A1 GLN 63 HG3 0.10 -0.14 -0.03 -0.04 2.39 2.27 3if5A1 GLN 63 HE21 0.04 -0.03 -0.12 -0.04 6.97 6.82 3if5A1 GLN 63 HE22 0.05 -0.03 -0.05 -0.04 7.69 7.62 3if5A1 SER 64 H 0.08 0.03 0.31 -0.55 8.46 8.34 3if5A1 SER 64 HA 0.11 0.04 0.41 -0.75 4.49 4.30 3if5A1 SER 64 HB2 0.09 -0.06 0.35 -0.04 3.95 4.30 3if5A1 SER 64 HB3 0.08 0.16 0.11 -0.04 3.93 4.24 3if5A1 ALA 65 H 0.10 0.36 -0.46 -0.55 8.40 7.85 3if5A1 ALA 65 HA 0.05 0.07 0.30 -0.75 4.34 4.01 3if5A1 ALA 65 HB3 0.15 0.02 -0.07 -0.04 1.41 1.48 3if5A1 SER 66 H 0.10 0.41 -0.65 -0.55 8.46 7.78 3if5A1 SER 66 HA 0.35 0.10 0.52 -0.75 4.49 4.71 3if5A1 SER 66 HB2 0.12 -0.05 -0.02 -0.04 3.95 3.96 3if5A1 SER 66 HB3 0.08 0.02 -0.07 -0.04 3.93 3.92 3if5A1 LYS 67 H 0.07 0.46 -0.22 -0.55 8.42 8.17 3if5A1 LYS 67 HA 0.08 -0.03 0.31 -0.75 4.32 3.93 3if5A1 LYS 67 HB2 -0.03 0.11 0.12 -0.04 1.87 2.02 3if5A1 LYS 67 HB3 -0.05 0.19 0.04 -0.04 1.79 1.93 3if5A1 LYS 67 HG2 0.13 -0.09 -0.01 -0.04 1.46 1.45 3if5A1 LYS 67 HG3 0.13 -0.07 0.10 -0.04 1.46 1.58 3if5A1 LYS 67 HD2 0.02 0.11 0.11 -0.04 1.69 1.89 3if5A1 LYS 67 HD3 -0.02 -0.02 -0.17 -0.04 1.68 1.43 3if5A1 LYS 67 HE2 0.11 -0.09 -0.22 -0.04 2.99 2.75 3if5A1 LYS 67 HE3 0.23 -0.10 -0.00 -0.04 2.99 3.07 3if5A1 PRO 68 HA -0.03 0.09 0.48 -0.51 4.44 4.47 3if5A1 PRO 68 HB2 -0.48 0.03 -0.13 -0.04 2.28 1.66 3if5A1 PRO 68 HB3 -0.20 0.04 -0.03 -0.04 2.02 1.79 3if5A1 PRO 68 HG2 -1.02 0.08 -0.08 -0.04 2.03 0.98 3if5A1 PRO 68 HG3 -0.33 0.04 -0.07 -0.04 2.03 1.63 3if5A1 PRO 68 HD2 -0.12 0.10 -0.38 -0.04 3.68 3.24 3if5A1 PRO 68 HD3 -0.14 0.12 -0.04 -0.04 3.65 3.54 3if5A1 PHE 69 H -0.26 0.30 -0.37 -0.55 8.34 7.47 3if5A1 PHE 69 HA 0.03 0.09 0.46 -0.75 4.62 4.44 3if5A1 PHE 69 HB2 0.02 0.11 0.05 -0.04 3.15 3.29 3if5A1 PHE 69 HB3 0.01 -0.01 -0.10 -0.04 3.06 2.93 3if5A1 PHE 69 HD2 0.02 0.00 -0.03 -0.04 7.28 7.23 3if5A1 PHE 69 HE2 0.01 0.08 -0.10 -0.04 7.38 7.34 3if5A1 PHE 69 HZ 0.02 -0.00 -0.15 -0.04 7.32 7.14 3if5A1 THR 70 H 0.15 0.47 -0.05 -0.55 8.28 8.30 3if5A1 THR 70 HA 0.08 0.07 0.44 -0.75 4.39 4.23 3if5A1 THR 70 HB 0.08 -0.00 -0.07 -0.04 4.32 4.29 3if5A1 THR 70 HG23 0.12 0.00 -0.00 -0.04 1.22 1.30 3if5A1 TYR 71 H 0.15 0.34 -0.43 -0.55 8.29 7.81 3if5A1 TYR 71 HA -0.05 0.05 0.35 -0.75 4.56 4.15 3if5A1 TYR 71 HB2 -0.05 0.13 0.07 -0.04 3.06 3.17 3if5A1 TYR 71 HB3 -0.08 0.12 0.07 -0.04 2.98 3.05 3if5A1 TYR 71 HD2 -0.08 0.00 -0.04 -0.04 7.15 7.00 3if5A1 TYR 71 HE2 -0.08 0.04 -0.13 -0.04 6.85 6.64 3if5A1 ALA 72 H 0.04 0.39 -0.27 -0.55 8.40 8.02 3if5A1 ALA 72 HA -0.20 0.00 0.38 -0.75 4.34 3.77 3if5A1 ALA 72 HB3 0.01 0.04 0.05 -0.04 1.41 1.48 3if5A1 ALA 73 H 0.03 0.50 -0.22 -0.55 8.40 8.16 3if5A1 ALA 73 HA -0.01 0.00 0.37 -0.75 4.34 3.95 3if5A1 ALA 73 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 3if5A1 ALA 74 H -0.01 0.51 -0.27 -0.55 8.40 8.08 3if5A1 ALA 74 HA -0.03 0.14 0.28 -0.75 4.34 3.97 3if5A1 ALA 74 HB3 0.01 0.02 -0.01 -0.04 1.41 1.39 3if5A1 LEU 75 H -0.21 0.53 -0.23 -0.55 8.37 7.91 3if5A1 LEU 75 HA -0.30 0.00 0.29 -0.75 4.35 3.59 3if5A1 LEU 75 HB2 -0.35 0.18 0.16 -0.04 1.64 1.59 3if5A1 LEU 75 HB3 -0.58 -0.14 -0.03 -0.04 1.64 0.85 3if5A1 LEU 75 HG -0.70 0.18 0.02 -0.04 1.64 1.10 3if5A1 LEU 75 HD13 -0.89 -0.03 -0.06 -0.04 0.93 -0.10 3if5A1 LEU 75 HD23 -1.04 -0.02 -0.07 -0.04 0.89 -0.27 3if5A1 VAL 76 H -0.09 0.51 -0.21 -0.55 8.24 7.89 3if5A1 VAL 76 HA -0.01 -0.05 0.47 -0.75 4.13 3.79 3if5A1 VAL 76 HB -0.02 0.15 0.19 -0.04 2.12 2.39 3if5A1 VAL 76 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.81 3if5A1 VAL 76 HG23 -0.01 -0.00 0.06 -0.04 0.95 0.95 3if5A1 ASP 77 H -0.03 0.58 -0.06 -0.55 8.40 8.34 3if5A1 ASP 77 HA -0.01 0.03 0.61 -0.75 4.63 4.52 3if5A1 ASP 77 HB2 -0.02 0.11 0.02 -0.04 2.71 2.78 3if5A1 ASP 77 HB3 -0.01 0.01 0.09 -0.04 2.70 2.75 3if5A1 ARG 78 H -0.04 0.33 -0.19 -0.55 8.46 8.01 3if5A1 ARG 78 HA -0.00 0.18 1.03 -0.75 4.34 4.79 3if5A1 ARG 78 HB2 -0.03 0.10 -0.03 -0.04 1.90 1.91 3if5A1 ARG 78 HB3 -0.00 -0.14 0.01 -0.04 1.80 1.62 3if5A1 ARG 78 HG2 -0.02 0.03 -0.34 -0.04 1.67 1.30 3if5A1 ARG 78 HG3 -0.01 -0.02 -0.11 -0.04 1.67 1.49 3if5A1 ARG 78 HD2 0.00 -0.08 0.01 -0.04 3.22 3.11 3if5A1 ARG 78 HD3 -0.00 0.15 -0.31 -0.04 3.22 3.01 3if5A1 GLY 79 H -0.03 0.41 0.01 -0.55 8.43 8.28 3if5A1 GLY 79 HA2 0.09 0.05 0.42 -0.51 4.01 4.06 3if5A1 GLY 79 HA3 0.06 0.09 0.70 -0.51 4.01 4.36 3if5A1 PHE 80 H 0.41 0.13 0.16 -0.55 8.34 8.50 3if5A1 PHE 80 HA -0.02 0.11 0.42 -0.75 4.62 4.37 3if5A1 PHE 80 HB2 -0.01 -0.04 0.16 -0.04 3.15 3.22 3if5A1 PHE 80 HB3 -0.01 0.05 -0.01 -0.04 3.06 3.06 3if5A1 PHE 80 HD2 -0.03 -0.00 0.04 -0.04 7.28 7.26 3if5A1 PHE 80 HE2 -0.05 -0.01 -0.05 -0.04 7.38 7.23 3if5A1 PHE 80 HZ -0.07 0.09 -0.16 -0.04 7.32 7.14 3if5A1 ALA 81 H 0.13 0.08 -0.09 -0.55 8.40 7.97 3if5A1 ALA 81 HA 0.08 0.08 0.33 -0.75 4.34 4.08 3if5A1 ALA 81 HB3 0.05 0.02 0.05 -0.04 1.41 1.49 3if5A1 ALA 82 H 0.04 0.17 -0.27 -0.55 8.40 7.80 3if5A1 ALA 82 HA 0.03 0.07 0.39 -0.75 4.34 4.08 3if5A1 ALA 82 HB3 0.02 0.04 0.01 -0.04 1.41 1.43 3if5A1 VAL 83 H -0.00 0.33 -0.29 -0.55 8.24 7.73 3if5A1 VAL 83 HA 0.02 0.10 0.45 -0.75 4.13 3.95 3if5A1 VAL 83 HB -0.10 0.03 0.04 -0.04 2.12 2.04 3if5A1 VAL 83 HG13 0.09 -0.00 -0.16 -0.04 0.97 0.85 3if5A1 VAL 83 HG23 -0.07 0.01 -0.25 -0.04 0.95 0.59 3if5A1 ASP 84 H 0.04 0.60 -0.03 -0.55 8.40 8.47 3if5A1 ASP 84 HA 0.06 0.26 0.44 -0.75 4.63 4.64 3if5A1 ASP 84 HB2 0.08 0.03 0.07 -0.04 2.71 2.85 3if5A1 ASP 84 HB3 0.07 -0.06 0.02 -0.04 2.70 2.69 3if5A1 ARG 85 H 0.04 0.25 -0.56 -0.55 8.46 7.65 3if5A1 ARG 85 HA 0.04 0.03 0.46 -0.75 4.34 4.12 3if5A1 ARG 85 HB2 0.04 0.13 0.05 -0.04 1.90 2.08 3if5A1 ARG 85 HB3 0.04 0.02 0.02 -0.04 1.80 1.84 3if5A1 ARG 85 HG2 0.04 -0.06 0.02 -0.04 1.67 1.63 3if5A1 ARG 85 HG3 0.04 0.13 0.03 -0.04 1.67 1.83 3if5A1 ARG 85 HD2 0.03 0.03 -0.00 -0.04 3.22 3.23 3if5A1 ARG 85 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.19 3if5A1 GLN 86 H 0.04 0.27 -0.36 -0.55 8.47 7.87 3if5A1 GLN 86 HA 0.04 0.27 0.89 -0.75 4.36 4.81 3if5A1 GLN 86 HB2 0.03 0.02 0.02 -0.04 2.15 2.18 3if5A1 GLN 86 HB3 0.03 -0.09 0.10 -0.04 2.02 2.02 3if5A1 GLN 86 HG2 0.03 -0.02 -0.12 -0.04 2.40 2.24 3if5A1 GLN 86 HG3 0.03 -0.04 0.01 -0.04 2.39 2.34 3if5A1 GLN 86 HE21 0.03 0.16 0.07 -0.04 6.97 7.20 3if5A1 GLN 86 HE22 0.03 -0.10 0.01 -0.04 7.69 7.58 3if5A1 VAL 87 H 0.03 0.39 -0.04 -0.55 8.24 8.08 3if5A1 VAL 87 HA -0.01 0.12 0.78 -0.75 4.13 4.26 3if5A1 VAL 87 HB 0.05 0.01 -0.04 -0.04 2.12 2.10 3if5A1 VAL 87 HG13 -0.15 0.02 -0.30 -0.04 0.97 0.49 3if5A1 VAL 87 HG23 -0.01 -0.02 -0.32 -0.04 0.95 0.57 3if5A1 GLY 88 H -0.02 0.44 -0.13 -0.55 8.43 8.17 3if5A1 GLY 88 HA2 0.01 0.12 0.44 -0.51 4.01 4.07 3if5A1 GLY 88 HA3 -0.01 -0.00 0.36 -0.51 4.01 3.84 3if5A1 LEU 89 H -0.00 0.05 0.18 -0.55 8.37 8.06 3if5A1 LEU 89 HA -0.01 0.09 0.79 -0.75 4.35 4.47 3if5A1 LEU 89 HB2 0.02 -0.01 0.04 -0.04 1.64 1.64 3if5A1 LEU 89 HB3 0.03 -0.04 0.15 -0.04 1.64 1.74 3if5A1 LEU 89 HG 0.05 0.03 -0.42 -0.04 1.64 1.26 3if5A1 LEU 89 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.91 3if5A1 LEU 89 HD23 0.10 0.03 -0.03 -0.04 0.89 0.95 3if5A1 ASN 90 H -0.02 0.36 0.10 -0.55 8.53 8.41 3if5A1 ASN 90 HA -0.01 0.21 0.82 -0.75 4.76 5.02 3if5A1 ASN 90 HB2 -0.02 -0.04 0.08 -0.04 2.88 2.86 3if5A1 ASN 90 HB3 -0.03 -0.05 0.14 -0.04 2.79 2.81 3if5A1 ASN 90 HD21 -0.02 -0.03 0.02 -0.04 7.03 6.96 3if5A1 ASN 90 HD22 -0.02 -0.04 0.02 -0.04 7.74 7.67 3if5A1 PRO 91 HA -0.05 -0.02 0.37 -0.51 4.44 4.23 3if5A1 PRO 91 HB2 -0.01 -0.01 0.05 -0.04 2.28 2.27 3if5A1 PRO 91 HB3 -0.03 0.32 0.01 -0.04 2.02 2.27 3if5A1 PRO 91 HG2 -0.01 -0.06 0.09 -0.04 2.03 2.01 3if5A1 PRO 91 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 3if5A1 PRO 91 HD2 -0.01 0.02 0.27 -0.04 3.68 3.92 3if5A1 PRO 91 HD3 -0.01 0.23 0.18 -0.04 3.65 4.01 3if5A1 SER 92 H -0.02 0.27 0.17 -0.55 8.46 8.33 3if5A1 SER 92 HA 0.01 0.03 0.35 -0.75 4.49 4.13 3if5A1 SER 92 HB2 -0.01 -0.10 0.15 -0.04 3.95 3.95 3if5A1 SER 92 HB3 -0.02 0.24 -0.31 -0.04 3.93 3.80 3if5A1 GLY 93 H 0.03 0.13 0.13 -0.55 8.43 8.17 3if5A1 GLY 93 HA2 0.17 0.02 0.54 -0.51 4.01 4.22 3if5A1 GLY 93 HA3 0.04 0.00 0.40 -0.51 4.01 3.95 3if5A1 GLU 94 H -0.05 0.12 0.21 -0.55 8.60 8.32 3if5A1 GLU 94 HA 0.12 0.09 0.57 -0.75 4.29 4.33 3if5A1 GLU 94 HB2 -0.14 0.07 0.15 -0.04 2.09 2.14 3if5A1 GLU 94 HB3 -0.15 0.01 0.14 -0.04 1.99 1.94 3if5A1 GLU 94 HG2 -0.06 0.05 0.05 -0.04 2.34 2.34 3if5A1 GLU 94 HG3 -0.01 -0.01 -0.11 -0.04 2.34 2.17 3if5A1 ALA 95 H -0.01 -0.03 -0.10 -0.55 8.40 7.72 3if5A1 ALA 95 HA 0.03 0.01 0.42 -0.75 4.34 4.04 3if5A1 ALA 95 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 3if5A1 PHE 96 H 0.16 0.08 0.20 -0.55 8.34 8.22 3if5A1 PHE 96 HA -0.03 0.15 0.65 -0.75 4.62 4.64 3if5A1 PHE 96 HB2 -0.03 0.03 0.09 -0.04 3.15 3.20 3if5A1 PHE 96 HB3 -0.02 -0.02 0.10 -0.04 3.06 3.07 3if5A1 PHE 96 HD2 -0.03 -0.01 -0.11 -0.04 7.28 7.09 3if5A1 PHE 96 HE2 -0.05 0.01 -0.09 -0.04 7.38 7.20 3if5A1 PHE 96 HZ -0.11 0.09 -0.12 -0.04 7.32 7.13 3if5A1 ASN 97 H -0.91 0.25 0.12 -0.55 8.53 7.44 3if5A1 ASN 97 HA -0.29 0.18 0.90 -0.75 4.76 4.79 3if5A1 ASN 97 HB2 -0.19 0.10 -0.10 -0.04 2.88 2.65 3if5A1 ASN 97 HB3 -0.29 -0.00 0.14 -0.04 2.79 2.60 3if5A1 ASN 97 HD21 -0.08 0.03 -0.00 -0.04 7.03 6.94 3if5A1 ASN 97 HD22 -0.09 0.04 -0.02 -0.04 7.74 7.62 3if5A1 GLU 98 H -0.24 0.24 0.09 -0.55 8.60 8.15 3if5A1 GLU 98 HA -0.26 0.10 0.36 -0.75 4.29 3.74 3if5A1 GLU 98 HB2 0.08 0.03 0.12 -0.04 2.09 2.27 3if5A1 GLU 98 HB3 -0.02 0.01 0.07 -0.04 1.99 2.01 3if5A1 GLU 98 HG2 0.03 -0.00 -0.10 -0.04 2.34 2.23 3if5A1 GLU 98 HG3 0.13 0.03 0.03 -0.04 2.34 2.49 3if5A1 LEU 99 H -0.16 0.08 -0.25 -0.55 8.37 7.49 3if5A1 LEU 99 HA -0.08 0.08 0.33 -0.75 4.35 3.92 3if5A1 LEU 99 HB2 -0.12 -0.02 0.00 -0.04 1.64 1.46 3if5A1 LEU 99 HB3 -0.08 0.07 0.01 -0.04 1.64 1.60 3if5A1 LEU 99 HG -0.06 -0.07 0.04 -0.04 1.64 1.51 3if5A1 LEU 99 HD13 -0.05 0.01 0.00 -0.04 0.93 0.86 3if5A1 LEU 99 HD23 -0.03 0.02 0.01 -0.04 0.89 0.86 3if5A1 SER 100 H -0.29 0.48 -0.53 -0.55 8.46 7.57 3if5A1 SER 100 HA -0.13 0.06 0.45 -0.75 4.49 4.11 3if5A1 SER 100 HB2 -0.12 0.01 0.11 -0.04 3.95 3.91 3if5A1 SER 100 HB3 -0.21 -0.06 0.13 -0.04 3.93 3.74 3if5A1 LEU 101 H -0.26 0.62 -0.05 -0.55 8.37 8.14 3if5A1 LEU 101 HA -0.14 0.10 0.65 -0.75 4.35 4.20 3if5A1 LEU 101 HB2 -0.87 0.04 0.05 -0.04 1.64 0.82 3if5A1 LEU 101 HB3 -0.75 0.09 -0.02 -0.04 1.64 0.92 3if5A1 LEU 101 HG -0.00 -0.11 -0.07 -0.04 1.64 1.41 3if5A1 LEU 101 HD13 -0.05 -0.01 -0.13 -0.04 0.93 0.70 3if5A1 LEU 101 HD23 0.02 0.05 -0.37 -0.04 0.89 0.54 3if5A1 GLU 102 H -0.17 0.13 -0.14 -0.55 8.60 7.88 3if5A1 GLU 102 HA 0.15 0.12 0.44 -0.75 4.29 4.25 3if5A1 GLU 102 HB2 -0.04 -0.01 0.10 -0.04 2.09 2.10 3if5A1 GLU 102 HB3 0.03 -0.02 0.02 -0.04 1.99 1.98 3if5A1 GLU 102 HG2 0.26 0.07 -0.02 -0.04 2.34 2.61 3if5A1 GLU 102 HG3 0.06 -0.03 -0.12 -0.04 2.34 2.21 3if5A1 ALA 103 H -0.14 0.12 -0.49 -0.55 8.40 7.34 3if5A1 ALA 103 HA -0.11 0.01 0.39 -0.75 4.34 3.88 3if5A1 ALA 103 HB3 -0.10 0.02 0.09 -0.04 1.41 1.38 3if5A1 GLU 104 H -0.10 0.08 0.15 -0.55 8.60 8.17 3if5A1 GLU 104 HA -0.19 0.14 0.32 -0.75 4.29 3.80 3if5A1 GLU 104 HB2 -0.04 -0.05 0.05 -0.04 2.09 2.02 3if5A1 GLU 104 HB3 -0.00 0.04 0.10 -0.04 1.99 2.09 3if5A1 GLU 104 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.33 3if5A1 GLU 104 HG3 -0.01 0.06 0.07 -0.04 2.34 2.41 3if5A1 SER 105 H -0.14 -0.16 -0.87 -0.55 8.46 6.74 3if5A1 SER 105 HA 0.00 0.09 0.44 -0.75 4.49 4.27 3if5A1 SER 105 HB2 -0.05 -0.01 -0.01 -0.04 3.95 3.83 3if5A1 SER 105 HB3 -0.01 0.09 -0.08 -0.04 3.93 3.89 3if5A1 HIS 106 H -0.22 0.14 -0.10 -0.55 8.41 7.69 3if5A1 HIS 106 HA 0.02 0.24 0.44 -0.75 4.63 4.58 3if5A1 HIS 106 HB2 0.06 0.24 0.07 -0.04 3.26 3.59 3if5A1 HIS 106 HB3 0.12 -0.00 0.25 -0.04 3.20 3.52 3if5A1 HIS 106 HD2 0.05 0.06 -0.19 -0.04 6.97 6.85 3if5A1 HIS 106 HE1 0.16 -0.15 -0.01 -0.04 7.75 7.70 3if5A1 ARG 107 H -0.01 0.15 0.01 -0.55 8.46 8.06 3if5A1 ARG 107 HA 0.05 0.14 0.54 -0.75 4.34 4.30 3if5A1 ARG 107 HB2 0.02 0.14 -0.51 -0.04 1.90 1.51 3if5A1 ARG 107 HB3 0.05 0.39 -0.42 -0.04 1.80 1.77 3if5A1 ARG 107 HG2 0.00 -0.22 -0.31 -0.04 1.67 1.11 3if5A1 ARG 107 HG3 -0.00 -0.06 -0.39 -0.04 1.67 1.18 3if5A1 ARG 107 HD2 0.02 0.01 -0.68 -0.04 3.22 2.53 3if5A1 ARG 107 HD3 0.03 0.24 -0.34 -0.04 3.22 3.11 3if5A1 PRO 108 HA 0.05 -0.04 0.38 -0.51 4.44 4.32 3if5A1 PRO 108 HB2 0.01 -0.13 -0.17 -0.04 2.28 1.95 3if5A1 PRO 108 HB3 0.06 -0.05 -0.07 -0.04 2.02 1.92 3if5A1 PRO 108 HG2 -0.02 0.03 0.02 -0.04 2.03 2.01 3if5A1 PRO 108 HG3 -0.02 0.11 -0.11 -0.04 2.03 1.97 3if5A1 PRO 108 HD2 0.02 0.65 0.29 -0.04 3.68 4.59 3if5A1 PRO 108 HD3 0.03 0.03 0.10 -0.04 3.65 3.77 3if5A1 ASP 109 H -0.00 0.02 0.11 -0.55 8.40 7.98 3if5A1 ASP 109 HA -0.03 0.08 0.33 -0.75 4.63 4.26 3if5A1 ASP 109 HB2 -0.02 -0.13 0.09 -0.04 2.71 2.61 3if5A1 ASP 109 HB3 -0.03 0.40 -0.05 -0.04 2.70 2.98 3if5A1 ASN 110 H -0.05 0.05 -0.07 -0.55 8.53 7.90 3if5A1 ASN 110 HA -0.10 0.46 0.30 -0.75 4.76 4.67 3if5A1 ASN 110 HB2 -0.13 -0.04 -0.04 -0.04 2.88 2.62 3if5A1 ASN 110 HB3 -0.07 0.19 -0.53 -0.04 2.79 2.33 3if5A1 ASN 110 HD21 -0.08 -0.02 -0.06 -0.04 7.03 6.83 3if5A1 ASN 110 HD22 -0.06 0.56 -0.20 -0.04 7.74 8.01 3if5A1 ALA 111 H -0.34 0.27 -0.00 -0.55 8.40 7.78 3if5A1 ALA 111 HA -0.25 0.10 0.39 -0.75 4.34 3.83 3if5A1 ALA 111 HB3 -0.86 0.04 -0.03 -0.04 1.41 0.52 3if5A1 MET 112 H -0.19 0.04 -0.42 -0.55 8.47 7.35 3if5A1 MET 112 HA -0.14 0.21 0.73 -0.75 4.52 4.56 3if5A1 MET 112 HB2 -0.27 0.01 -0.17 -0.04 2.15 1.68 3if5A1 MET 112 HB3 -0.29 0.07 0.00 -0.04 2.03 1.77 3if5A1 MET 112 HG2 -0.20 -0.09 -0.28 -0.04 2.63 2.02 3if5A1 MET 112 HG3 -0.20 0.05 -0.27 -0.04 2.56 2.10 3if5A1 MET 112 HE3 -0.15 0.01 -0.01 -0.04 2.10 1.91 3if5A1 ILE 113 H -0.10 0.12 -0.19 -0.55 8.25 7.52 3if5A1 ILE 113 HA 0.09 0.21 0.75 -0.75 4.18 4.48 3if5A1 ILE 113 HB 0.07 -0.03 0.09 -0.04 1.89 1.99 3if5A1 ILE 113 HG12 -0.04 0.16 0.05 -0.04 1.49 1.61 3if5A1 ILE 113 HG13 -0.02 -0.47 -0.16 -0.04 1.21 0.52 3if5A1 ILE 113 HG23 0.06 0.03 -0.14 -0.04 0.93 0.84 3if5A1 ILE 113 HD13 0.05 0.03 -0.01 -0.04 0.88 0.91 3if5A1 ASN 114 H 0.03 0.19 0.14 -0.55 8.53 8.34 3if5A1 ASN 114 HA -0.20 0.11 0.31 -0.75 4.76 4.22 3if5A1 ASN 114 HB2 -0.06 0.00 0.14 -0.04 2.88 2.92 3if5A1 ASN 114 HB3 -0.17 0.01 -0.02 -0.04 2.79 2.57 3if5A1 ASN 114 HD21 0.05 0.02 0.02 -0.04 7.03 7.08 3if5A1 ASN 114 HD22 -0.02 -0.04 -0.01 -0.04 7.74 7.63 3if5A1 ALA 115 H -0.06 0.12 -0.16 -0.55 8.40 7.75 3if5A1 ALA 115 HA -0.17 0.05 0.33 -0.75 4.34 3.79 3if5A1 ALA 115 HB3 -0.05 0.02 0.04 -0.04 1.41 1.38 3if5A1 GLY 116 H -0.07 0.09 -0.32 -0.55 8.43 7.59 3if5A1 GLY 116 HA2 -0.07 0.13 0.38 -0.51 4.01 3.94 3if5A1 GLY 116 HA3 -0.11 0.46 0.31 -0.51 4.01 4.16 3if5A1 ALA 117 H -0.16 0.39 -0.24 -0.55 8.40 7.85 3if5A1 ALA 117 HA -0.07 0.11 0.40 -0.75 4.34 4.03 3if5A1 ALA 117 HB3 -0.16 0.02 -0.03 -0.04 1.41 1.20 3if5A1 LEU 118 H -0.25 0.48 -0.23 -0.55 8.37 7.83 3if5A1 LEU 118 HA -0.12 -0.00 0.42 -0.75 4.35 3.90 3if5A1 LEU 118 HB2 -0.16 0.16 0.07 -0.04 1.64 1.67 3if5A1 LEU 118 HB3 -0.11 -0.05 -0.08 -0.04 1.64 1.36 3if5A1 LEU 118 HG -0.48 0.12 -0.02 -0.04 1.64 1.22 3if5A1 LEU 118 HD13 -0.18 -0.03 -0.11 -0.04 0.93 0.57 3if5A1 LEU 118 HD23 -0.17 -0.03 -0.12 -0.04 0.89 0.52 3if5A1 ALA 119 H -0.07 0.41 -0.20 -0.55 8.40 7.98 3if5A1 ALA 119 HA -0.00 0.03 0.30 -0.75 4.34 3.92 3if5A1 ALA 119 HB3 -0.02 0.05 0.05 -0.04 1.41 1.45 3if5A1 VAL 120 H -0.02 0.33 -0.44 -0.55 8.24 7.56 3if5A1 VAL 120 HA 0.04 0.09 0.36 -0.75 4.13 3.86 3if5A1 VAL 120 HB 0.03 0.05 0.10 -0.04 2.12 2.26 3if5A1 VAL 120 HG13 0.10 -0.03 -0.35 -0.04 0.97 0.64 3if5A1 VAL 120 HG23 -0.03 0.08 -0.04 -0.04 0.95 0.92 3if5A1 HIS 121 H 0.13 0.57 -0.12 -0.55 8.41 8.45 3if5A1 HIS 121 HA 0.06 0.00 0.33 -0.75 4.63 4.27 3if5A1 HIS 121 HB2 0.09 0.09 0.11 -0.04 3.26 3.52 3if5A1 HIS 121 HB3 0.05 0.05 0.09 -0.04 3.20 3.35 3if5A1 HIS 121 HD2 0.05 0.03 -0.29 -0.04 6.97 6.71 3if5A1 HIS 121 HE1 0.07 0.03 -0.14 -0.04 7.75 7.66 3if5A1 GLN 122 H 0.11 0.52 -0.31 -0.55 8.47 8.24 3if5A1 GLN 122 HA 0.10 -0.10 0.32 -0.75 4.36 3.93 3if5A1 GLN 122 HB2 0.05 -0.15 0.08 -0.04 2.15 2.09 3if5A1 GLN 122 HB3 0.04 0.30 0.10 -0.04 2.02 2.42 3if5A1 GLN 122 HG2 0.02 0.12 0.09 -0.04 2.40 2.60 3if5A1 GLN 122 HG3 0.03 0.12 -0.23 -0.04 2.39 2.26 3if5A1 GLN 122 HE21 0.03 -0.07 0.08 -0.04 6.97 6.97 3if5A1 GLN 122 HE22 0.03 0.14 0.14 -0.04 7.69 7.97 3if5A1 LEU 123 H 0.03 0.38 -0.54 -0.55 8.37 7.69 3if5A1 LEU 123 HA 0.01 0.07 0.56 -0.75 4.35 4.24 3if5A1 LEU 123 HB2 0.02 0.14 0.06 -0.04 1.64 1.81 3if5A1 LEU 123 HB3 0.00 -0.07 -0.04 -0.04 1.64 1.50 3if5A1 LEU 123 HG 0.02 0.06 -0.05 -0.04 1.64 1.63 3if5A1 LEU 123 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.81 3if5A1 LEU 123 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 3if5A1 LEU 124 H -0.05 0.38 -0.24 -0.55 8.37 7.91 3if5A1 LEU 124 HA -0.04 0.01 0.16 -0.75 4.35 3.73 3if5A1 LEU 124 HB2 -0.19 0.13 0.14 -0.04 1.64 1.68 3if5A1 LEU 124 HB3 -0.12 -0.09 -0.05 -0.04 1.64 1.35 3if5A1 LEU 124 HG -0.15 0.10 0.05 -0.04 1.64 1.61 3if5A1 LEU 124 HD13 -0.44 -0.03 0.00 -0.04 0.93 0.42 3if5A1 LEU 124 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 3if5A1 VAL 125 H -0.02 0.02 -0.11 -0.55 8.24 7.58 3if5A1 VAL 125 HA -0.02 0.32 1.18 -0.75 4.13 4.86 3if5A1 VAL 125 HB -0.01 -0.10 0.00 -0.04 2.12 1.97 3if5A1 VAL 125 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.81 3if5A1 VAL 125 HG23 -0.02 -0.02 -0.26 -0.04 0.95 0.61 3if5A1 GLY 126 H -0.00 0.18 0.11 -0.55 8.43 8.17 3if5A1 GLY 126 HA2 0.00 0.20 0.31 -0.51 4.01 4.02 3if5A1 GLY 126 HA3 0.00 0.05 0.51 -0.51 4.01 4.06 3if5A1 PRO 127 HA 0.01 0.15 0.46 -0.51 4.44 4.55 3if5A1 PRO 127 HB2 0.01 -0.02 0.04 -0.04 2.28 2.27 3if5A1 PRO 127 HB3 0.01 0.06 0.11 -0.04 2.02 2.15 3if5A1 PRO 127 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 3if5A1 PRO 127 HG3 0.01 0.11 0.09 -0.04 2.03 2.20 3if5A1 PRO 127 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 3if5A1 PRO 127 HD3 0.01 0.22 0.25 -0.04 3.65 4.08 3if5A1 GLU 128 H 0.01 0.08 -0.23 -0.55 8.60 7.90 3if5A1 GLU 128 HA 0.01 0.25 0.84 -0.75 4.29 4.64 3if5A1 GLU 128 HB2 0.01 -0.02 -0.05 -0.04 2.09 1.99 3if5A1 GLU 128 HB3 0.01 -0.00 0.09 -0.04 1.99 2.04 3if5A1 GLU 128 HG2 0.01 0.01 -0.02 -0.04 2.34 2.29 3if5A1 GLU 128 HG3 0.01 0.02 -0.15 -0.04 2.34 2.18 3if5A1 ALA 129 H 0.01 0.25 -0.35 -0.55 8.40 7.77 3if5A1 ALA 129 HA 0.01 -0.01 0.31 -0.75 4.34 3.89 3if5A1 ALA 129 HB3 0.01 0.02 -0.00 -0.04 1.41 1.39 3if5A1 SER 130 H 0.02 0.02 0.18 -0.55 8.46 8.13 3if5A1 SER 130 HA 0.02 0.28 0.73 -0.75 4.49 4.77 3if5A1 SER 130 HB2 0.02 -0.02 0.17 -0.04 3.95 4.08 3if5A1 SER 130 HB3 0.01 0.17 0.12 -0.04 3.93 4.19 3if5A1 ARG 131 H 0.04 0.21 0.16 -0.55 8.46 8.31 3if5A1 ARG 131 HA 0.09 0.13 0.33 -0.75 4.34 4.14 3if5A1 ARG 131 HB2 0.05 0.04 0.13 -0.04 1.90 2.08 3if5A1 ARG 131 HB3 0.04 -0.04 0.11 -0.04 1.80 1.87 3if5A1 ARG 131 HG2 0.09 -0.01 -0.14 -0.04 1.67 1.56 3if5A1 ARG 131 HG3 0.08 0.06 0.02 -0.04 1.67 1.78 3if5A1 ARG 131 HD2 0.04 -0.01 -0.01 -0.04 3.22 3.20 3if5A1 ARG 131 HD3 0.05 0.01 -0.09 -0.04 3.22 3.14 3if5A1 LYS 132 H 0.04 0.07 -0.20 -0.55 8.42 7.77 3if5A1 LYS 132 HA 0.05 0.09 0.39 -0.75 4.32 4.10 3if5A1 LYS 132 HB2 0.02 -0.01 0.08 -0.04 1.87 1.92 3if5A1 LYS 132 HB3 0.02 0.02 -0.00 -0.04 1.79 1.79 3if5A1 LYS 132 HG2 0.02 0.00 0.01 -0.04 1.46 1.46 3if5A1 LYS 132 HG3 0.01 0.05 -0.02 -0.04 1.46 1.46 3if5A1 LYS 132 HD2 0.02 0.03 -0.20 -0.04 1.69 1.51 3if5A1 LYS 132 HD3 0.04 -0.08 0.01 -0.04 1.68 1.61 3if5A1 LYS 132 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 3if5A1 LYS 132 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 3if5A1 GLU 133 H 0.03 0.03 -0.20 -0.55 8.60 7.91 3if5A1 GLU 133 HA 0.02 0.07 0.36 -0.75 4.29 3.98 3if5A1 GLU 133 HB2 0.01 0.05 0.14 -0.04 2.09 2.25 3if5A1 GLU 133 HB3 0.01 0.10 0.00 -0.04 1.99 2.06 3if5A1 GLU 133 HG2 0.01 0.09 0.04 -0.04 2.34 2.43 3if5A1 GLU 133 HG3 0.01 -0.11 0.09 -0.04 2.34 2.30 3if5A1 ARG 134 H 0.03 0.51 -0.19 -0.55 8.46 8.26 3if5A1 ARG 134 HA -0.05 0.07 0.34 -0.75 4.34 3.95 3if5A1 ARG 134 HB2 0.09 0.03 0.03 -0.04 1.90 2.01 3if5A1 ARG 134 HB3 -0.20 0.07 -0.03 -0.04 1.80 1.60 3if5A1 ARG 134 HG2 -0.03 -0.14 -0.04 -0.04 1.67 1.42 3if5A1 ARG 134 HG3 0.02 0.05 -0.14 -0.04 1.67 1.56 3if5A1 ARG 134 HD2 0.09 -0.11 -0.12 -0.04 3.22 3.04 3if5A1 ARG 134 HD3 -0.03 0.36 -0.00 -0.04 3.22 3.52 3if5A1 LEU 135 H 0.09 0.43 -0.19 -0.55 8.37 8.15 3if5A1 LEU 135 HA 0.16 0.06 0.49 -0.75 4.35 4.30 3if5A1 LEU 135 HB2 0.17 0.03 0.13 -0.04 1.64 1.93 3if5A1 LEU 135 HB3 0.10 0.08 0.16 -0.04 1.64 1.94 3if5A1 LEU 135 HG 0.14 -0.03 -0.01 -0.04 1.64 1.69 3if5A1 LEU 135 HD13 0.11 -0.01 -0.23 -0.04 0.93 0.77 3if5A1 LEU 135 HD23 0.09 -0.01 0.02 -0.04 0.89 0.95 3if5A1 ASP 136 H 0.04 0.61 -0.08 -0.55 8.40 8.43 3if5A1 ASP 136 HA 0.03 0.00 0.44 -0.75 4.63 4.34 3if5A1 ASP 136 HB2 0.02 -0.03 0.07 -0.04 2.71 2.72 3if5A1 ASP 136 HB3 0.03 -0.03 0.08 -0.04 2.70 2.74 3if5A1 ARG 137 H -0.00 0.36 -0.47 -0.55 8.46 7.80 3if5A1 ARG 137 HA -0.01 0.03 0.48 -0.75 4.34 4.08 3if5A1 ARG 137 HB2 -0.02 0.02 0.04 -0.04 1.90 1.90 3if5A1 ARG 137 HB3 -0.05 0.14 0.11 -0.04 1.80 1.96 3if5A1 ARG 137 HG2 -0.03 0.17 -0.15 -0.04 1.67 1.63 3if5A1 ARG 137 HG3 -0.03 -0.03 -0.20 -0.04 1.67 1.36 3if5A1 ARG 137 HD2 -0.01 -0.15 0.13 -0.04 3.22 3.15 3if5A1 ARG 137 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.18 3if5A1 ALA 138 H -0.01 0.39 -0.21 -0.55 8.40 8.02 3if5A1 ALA 138 HA 0.01 0.05 0.42 -0.75 4.34 4.07 3if5A1 ALA 138 HB3 0.04 0.04 0.12 -0.04 1.41 1.56 3if5A1 VAL 139 H 0.01 0.47 -0.08 -0.55 8.24 8.09 3if5A1 VAL 139 HA -0.03 0.02 0.35 -0.75 4.13 3.71 3if5A1 VAL 139 HB -0.00 0.07 0.12 -0.04 2.12 2.26 3if5A1 VAL 139 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.79 3if5A1 VAL 139 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.88 3if5A1 GLU 140 H -0.01 0.57 -0.28 -0.55 8.60 8.33 3if5A1 GLU 140 HA -0.02 -0.02 0.41 -0.75 4.29 3.90 3if5A1 GLU 140 HB2 -0.01 0.02 0.12 -0.04 2.09 2.18 3if5A1 GLU 140 HB3 -0.01 0.09 0.19 -0.04 1.99 2.22 3if5A1 GLU 140 HG2 -0.01 0.01 -0.34 -0.04 2.34 1.97 3if5A1 GLU 140 HG3 -0.01 -0.07 -0.00 -0.04 2.34 2.22 3if5A1 ILE 141 H -0.00 0.59 -0.13 -0.55 8.25 8.15 3if5A1 ILE 141 HA 0.00 0.04 0.42 -0.75 4.18 3.89 3if5A1 ILE 141 HB 0.02 0.08 0.14 -0.04 1.89 2.09 3if5A1 ILE 141 HG12 0.08 0.06 0.02 -0.04 1.49 1.61 3if5A1 ILE 141 HG13 0.09 -0.07 -0.10 -0.04 1.21 1.09 3if5A1 ILE 141 HG23 0.06 0.06 -0.06 -0.04 0.93 0.95 3if5A1 ILE 141 HD13 0.03 -0.01 0.01 -0.04 0.88 0.88 3if5A1 MET 142 H -0.04 0.48 -0.22 -0.55 8.47 8.15 3if5A1 MET 142 HA -0.32 0.02 0.38 -0.75 4.52 3.85 3if5A1 MET 142 HB2 -0.08 0.10 0.11 -0.04 2.15 2.23 3if5A1 MET 142 HB3 -0.19 -0.05 -0.03 -0.04 2.03 1.72 3if5A1 MET 142 HG2 -0.23 -0.04 -0.01 -0.04 2.63 2.31 3if5A1 MET 142 HG3 0.03 0.05 -0.00 -0.04 2.56 2.60 3if5A1 MET 142 HE3 -0.05 -0.02 -0.10 -0.04 2.10 1.90 3if5A1 SER 143 H -0.07 0.53 -0.21 -0.55 8.46 8.16 3if5A1 SER 143 HA -0.08 0.09 0.53 -0.75 4.49 4.28 3if5A1 SER 143 HB2 -0.04 0.08 0.15 -0.04 3.95 4.10 3if5A1 SER 143 HB3 -0.05 -0.09 -0.23 -0.04 3.93 3.52 3if5A1 LEU 144 H -0.04 0.76 -0.04 -0.55 8.37 8.51 3if5A1 LEU 144 HA -0.02 -0.01 0.36 -0.75 4.35 3.93 3if5A1 LEU 144 HB2 -0.00 0.11 0.14 -0.04 1.64 1.84 3if5A1 LEU 144 HB3 0.01 -0.03 -0.02 -0.04 1.64 1.56 3if5A1 LEU 144 HG -0.01 0.21 0.05 -0.04 1.64 1.85 3if5A1 LEU 144 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.83 3if5A1 LEU 144 HD23 -0.02 -0.03 -0.03 -0.04 0.89 0.77 3if5A1 LEU 145 H -0.05 0.40 -0.29 -0.55 8.37 7.88 3if5A1 LEU 145 HA 0.11 0.07 0.48 -0.75 4.35 4.26 3if5A1 LEU 145 HB2 -0.21 0.06 0.04 -0.04 1.64 1.50 3if5A1 LEU 145 HB3 -0.06 -0.03 0.03 -0.04 1.64 1.54 3if5A1 LEU 145 HG 0.00 0.24 0.03 -0.04 1.64 1.87 3if5A1 LEU 145 HD13 0.17 -0.02 -0.08 -0.04 0.93 0.96 3if5A1 LEU 145 HD23 0.06 -0.02 -0.16 -0.04 0.89 0.72 3if5A1 ALA 146 H -0.08 0.35 -0.19 -0.55 8.40 7.92 3if5A1 ALA 146 HA -0.05 0.03 0.52 -0.75 4.34 4.09 3if5A1 ALA 146 HB3 -0.10 -0.02 0.12 -0.04 1.41 1.37 3if5A1 GLY 147 H 0.01 0.45 -0.28 -0.55 8.43 8.06 3if5A1 GLY 147 HA2 -0.07 0.05 0.22 -0.51 4.01 3.70 3if5A1 GLY 147 HA3 0.01 0.10 0.66 -0.51 4.01 4.28 3if5A1 ARG 148 H -0.04 0.31 0.02 -0.55 8.46 8.20 3if5A1 ARG 148 HA -0.04 0.04 0.44 -0.75 4.34 4.02 3if5A1 ARG 148 HB2 -0.04 -0.03 0.01 -0.04 1.90 1.80 3if5A1 ARG 148 HB3 -0.04 0.16 -0.34 -0.04 1.80 1.54 3if5A1 ARG 148 HG2 -0.06 -0.05 -0.23 -0.04 1.67 1.29 3if5A1 ARG 148 HG3 -0.06 0.06 -0.42 -0.04 1.67 1.21 3if5A1 ARG 148 HD2 -0.04 0.00 -0.12 -0.04 3.22 3.02 3if5A1 ARG 148 HD3 -0.04 0.05 -0.18 -0.04 3.22 3.01 3if5A1 ARG 149 H -0.04 0.12 0.07 -0.55 8.46 8.06 3if5A1 ARG 149 HA -0.04 0.01 0.40 -0.75 4.34 3.96 3if5A1 ARG 149 HB2 -0.03 -0.02 0.12 -0.04 1.90 1.93 3if5A1 ARG 149 HB3 -0.02 0.04 -0.00 -0.04 1.80 1.77 3if5A1 ARG 149 HG2 -0.03 -0.01 0.06 -0.04 1.67 1.66 3if5A1 ARG 149 HG3 -0.02 -0.00 0.02 -0.04 1.67 1.63 3if5A1 ARG 149 HD2 -0.03 0.02 -0.06 -0.04 3.22 3.11 3if5A1 ARG 149 HD3 -0.02 -0.00 -0.02 -0.04 3.22 3.14 3if5A1 LEU 150 H -0.05 0.11 0.25 -0.55 8.37 8.13 3if5A1 LEU 150 HA -0.08 0.15 0.78 -0.75 4.35 4.45 3if5A1 LEU 150 HB2 -0.09 -0.05 0.06 -0.04 1.64 1.52 3if5A1 LEU 150 HB3 -0.11 0.06 0.06 -0.04 1.64 1.61 3if5A1 LEU 150 HG -0.09 0.26 0.01 -0.04 1.64 1.78 3if5A1 LEU 150 HD13 -0.14 -0.01 -0.22 -0.04 0.93 0.52 3if5A1 LEU 150 HD23 -0.12 0.05 -0.02 -0.04 0.89 0.77 3if5A1 SER 151 H -0.09 0.21 0.19 -0.55 8.46 8.22 3if5A1 SER 151 HA -0.06 0.20 1.00 -0.75 4.49 4.87 3if5A1 SER 151 HB2 -0.06 -0.02 0.04 -0.04 3.95 3.87 3if5A1 SER 151 HB3 -0.04 0.05 0.02 -0.04 3.93 3.91 3if5A1 VAL 152 H -0.17 0.15 0.15 -0.55 8.24 7.82 3if5A1 VAL 152 HA -0.36 0.15 0.49 -0.75 4.13 3.66 3if5A1 VAL 152 HB -1.11 -0.04 0.04 -0.04 2.12 0.97 3if5A1 VAL 152 HG13 -1.36 0.00 -0.23 -0.04 0.97 -0.65 3if5A1 VAL 152 HG23 -0.29 0.03 -0.09 -0.04 0.95 0.56 3if5A1 ASP 153 H -0.35 0.68 0.16 -0.55 8.40 8.34 3if5A1 ASP 153 HA -0.17 0.17 0.87 -0.75 4.63 4.74 3if5A1 ASP 153 HB2 -0.11 0.10 0.08 -0.04 2.71 2.74 3if5A1 ASP 153 HB3 -0.12 0.09 0.29 -0.04 2.70 2.92 3if5A1 TRP 154 H -0.14 0.36 0.04 -0.55 7.97 7.68 3if5A1 TRP 154 HA 0.09 0.03 0.34 -0.75 4.62 4.34 3if5A1 TRP 154 HB2 0.01 0.05 0.06 -0.04 3.23 3.31 3if5A1 TRP 154 HB3 0.04 0.02 0.05 -0.04 3.23 3.30 3if5A1 TRP 154 HD1 -0.03 0.04 0.06 -0.04 7.22 7.25 3if5A1 TRP 154 HE1 -0.06 0.03 0.02 -0.04 10.20 10.15 3if5A1 TRP 154 HE3 -0.39 -0.06 -0.02 -0.04 7.59 7.08 3if5A1 TRP 154 HZ2 -0.11 0.03 -0.03 -0.04 7.44 7.29 3if5A1 TRP 154 HZ3 -1.36 0.02 -0.05 -0.04 7.13 5.69 3if5A1 TRP 154 HH2 -0.26 0.02 -0.05 -0.04 7.19 6.86 3if5A1 GLU 155 H 0.13 0.12 -0.28 -0.55 8.60 8.02 3if5A1 GLU 155 HA 0.14 0.11 0.42 -0.75 4.29 4.20 3if5A1 GLU 155 HB2 0.08 0.03 0.08 -0.04 2.09 2.24 3if5A1 GLU 155 HB3 0.05 -0.00 0.03 -0.04 1.99 2.03 3if5A1 GLU 155 HG2 0.05 -0.04 -0.06 -0.04 2.34 2.24 3if5A1 GLU 155 HG3 0.06 0.03 0.03 -0.04 2.34 2.42 3if5A1 THR 156 H 0.04 0.21 -0.15 -0.55 8.28 7.83 3if5A1 THR 156 HA 0.02 0.02 0.42 -0.75 4.39 4.10 3if5A1 THR 156 HB -0.01 0.17 0.17 -0.04 4.32 4.60 3if5A1 THR 156 HG23 0.01 -0.00 -0.11 -0.04 1.22 1.07 3if5A1 TYR 157 H 0.14 0.38 -0.09 -0.55 8.29 8.16 3if5A1 TYR 157 HA 0.00 0.07 0.28 -0.75 4.56 4.16 3if5A1 TYR 157 HB2 -0.14 0.02 0.00 -0.04 3.06 2.90 3if5A1 TYR 157 HB3 0.25 0.05 0.14 -0.04 2.98 3.38 3if5A1 TYR 157 HD2 0.19 0.02 -0.23 -0.04 7.15 7.09 3if5A1 TYR 157 HE2 0.13 0.13 -0.01 -0.04 6.85 7.05 3if5A1 GLU 158 H 0.29 0.61 -0.16 -0.55 8.60 8.79 3if5A1 GLU 158 HA -0.05 0.01 0.38 -0.75 4.29 3.87 3if5A1 GLU 158 HB2 0.13 0.10 0.13 -0.04 2.09 2.41 3if5A1 GLU 158 HB3 0.08 -0.01 0.00 -0.04 1.99 2.02 3if5A1 GLU 158 HG2 0.42 0.14 0.10 -0.04 2.34 2.95 3if5A1 GLU 158 HG3 0.18 -0.02 0.01 -0.04 2.34 2.47 3if5A1 SER 159 H 0.05 0.45 -0.16 -0.55 8.46 8.26 3if5A1 SER 159 HA 0.02 0.04 0.46 -0.75 4.49 4.26 3if5A1 SER 159 HB2 0.01 0.07 0.19 -0.04 3.95 4.18 3if5A1 SER 159 HB3 -0.01 -0.08 0.06 -0.04 3.93 3.86 3if5A1 GLU 160 H -0.00 0.62 -0.22 -0.55 8.60 8.46 3if5A1 GLU 160 HA 0.15 0.06 0.45 -0.75 4.29 4.19 3if5A1 GLU 160 HB2 0.13 -0.06 0.02 -0.04 2.09 2.14 3if5A1 GLU 160 HB3 -0.03 0.16 0.11 -0.04 1.99 2.18 3if5A1 GLU 160 HG2 -0.04 -0.02 -0.12 -0.04 2.34 2.12 3if5A1 GLU 160 HG3 -0.00 -0.05 -0.23 -0.04 2.34 2.02 3if5A1 MET 161 H -0.19 0.61 -0.05 -0.55 8.47 8.29 3if5A1 MET 161 HA -0.12 -0.02 0.38 -0.75 4.52 4.00 3if5A1 MET 161 HB2 -0.26 0.08 0.09 -0.04 2.15 2.02 3if5A1 MET 161 HB3 -0.14 -0.05 0.02 -0.04 2.03 1.82 3if5A1 MET 161 HG2 -0.89 0.13 -0.02 -0.04 2.63 1.82 3if5A1 MET 161 HG3 -0.75 -0.05 -0.05 -0.04 2.56 1.67 3if5A1 MET 161 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.03 3if5A1 ALA 162 H -0.03 0.35 -0.55 -0.55 8.40 7.62 3if5A1 ALA 162 HA -0.01 0.04 0.52 -0.75 4.34 4.13 3if5A1 ALA 162 HB3 0.01 0.05 0.11 -0.04 1.41 1.53 3if5A1 VAL 163 H 0.01 0.38 -0.41 -0.55 8.24 7.68 3if5A1 VAL 163 HA 0.01 0.13 0.88 -0.75 4.13 4.40 3if5A1 VAL 163 HB 0.04 -0.11 0.26 -0.04 2.12 2.27 3if5A1 VAL 163 HG13 0.05 0.02 -0.05 -0.04 0.97 0.94 3if5A1 VAL 163 HG23 0.15 0.09 0.13 -0.04 0.95 1.28 3if5A1 SER 164 H -0.01 0.31 -0.23 -0.55 8.46 7.97 3if5A1 SER 164 HA -0.04 0.19 0.97 -0.75 4.49 4.86 3if5A1 SER 164 HB2 -0.03 0.15 0.08 -0.04 3.95 4.12 3if5A1 SER 164 HB3 -0.02 -0.15 0.16 -0.04 3.93 3.88 3if5A1 ASP 165 H -0.01 0.23 -0.29 -0.55 8.40 7.78 3if5A1 ASP 165 HA 0.00 0.08 0.35 -0.75 4.63 4.31 3if5A1 ASP 165 HB2 -0.01 0.01 0.08 -0.04 2.71 2.76 3if5A1 ASP 165 HB3 -0.01 0.03 -0.02 -0.04 2.70 2.66 3if5A1 ARG 166 H -0.04 0.19 -0.11 -0.55 8.46 7.95 3if5A1 ARG 166 HA -0.03 0.10 0.39 -0.75 4.34 4.04 3if5A1 ARG 166 HB2 -0.05 0.06 0.11 -0.04 1.90 1.98 3if5A1 ARG 166 HB3 -0.07 0.01 0.09 -0.04 1.80 1.79 3if5A1 ARG 166 HG2 -0.06 -0.02 -0.19 -0.04 1.67 1.36 3if5A1 ARG 166 HG3 -0.04 -0.00 0.06 -0.04 1.67 1.64 3if5A1 ARG 166 HD2 -0.04 0.03 0.02 -0.04 3.22 3.20 3if5A1 ARG 166 HD3 -0.06 0.02 0.01 -0.04 3.22 3.14 3if5A1 ASN 167 H -0.04 0.16 -0.20 -0.55 8.53 7.90 3if5A1 ASN 167 HA -0.08 0.02 0.43 -0.75 4.76 4.38 3if5A1 ASN 167 HB2 0.00 0.10 0.09 -0.04 2.88 3.02 3if5A1 ASN 167 HB3 0.01 0.02 -0.01 -0.04 2.79 2.76 3if5A1 ASN 167 HD21 0.17 0.00 -0.02 -0.04 7.03 7.15 3if5A1 ASN 167 HD22 0.08 0.06 -0.01 -0.04 7.74 7.83 3if5A1 LEU 168 H -0.01 0.55 -0.20 -0.55 8.37 8.17 3if5A1 LEU 168 HA -0.03 -0.01 0.40 -0.75 4.35 3.96 3if5A1 LEU 168 HB2 0.04 0.12 0.13 -0.04 1.64 1.89 3if5A1 LEU 168 HB3 0.13 -0.05 -0.02 -0.04 1.64 1.67 3if5A1 LEU 168 HG 0.00 0.06 -0.03 -0.04 1.64 1.63 3if5A1 LEU 168 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.77 3if5A1 LEU 168 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.72 3if5A1 SER 169 H -0.01 0.53 -0.23 -0.55 8.46 8.20 3if5A1 SER 169 HA 0.05 0.03 0.45 -0.75 4.49 4.26 3if5A1 SER 169 HB2 -0.01 -0.00 0.11 -0.04 3.95 4.01 3if5A1 SER 169 HB3 -0.05 0.21 0.27 -0.04 3.93 4.32 3if5A1 LEU 170 H -0.12 0.48 -0.04 -0.55 8.37 8.15 3if5A1 LEU 170 HA -0.40 0.02 0.40 -0.75 4.35 3.61 3if5A1 LEU 170 HB2 -0.18 0.10 0.11 -0.04 1.64 1.63 3if5A1 LEU 170 HB3 -0.30 -0.05 0.00 -0.04 1.64 1.25 3if5A1 LEU 170 HG -0.17 0.23 0.07 -0.04 1.64 1.72 3if5A1 LEU 170 HD13 -0.13 -0.04 -0.06 -0.04 0.93 0.66 3if5A1 LEU 170 HD23 -0.51 -0.01 0.00 -0.04 0.89 0.32 3if5A1 ALA 171 H -0.11 0.60 -0.14 -0.55 8.40 8.20 3if5A1 ALA 171 HA -0.11 0.06 0.40 -0.75 4.34 3.94 3if5A1 ALA 171 HB3 -0.13 -0.00 0.09 -0.04 1.41 1.32 3if5A1 HIS 172 H 0.01 0.58 -0.19 -0.55 8.41 8.26 3if5A1 HIS 172 HA -0.01 -0.01 0.47 -0.75 4.63 4.32 3if5A1 HIS 172 HB2 -0.03 0.17 0.21 -0.04 3.26 3.57 3if5A1 HIS 172 HB3 -0.01 -0.01 -0.01 -0.04 3.20 3.13 3if5A1 HIS 172 HD2 -0.02 0.09 -0.05 -0.04 6.97 6.94 3if5A1 HIS 172 HE1 -0.00 -0.02 0.04 -0.04 7.75 7.72 3if5A1 MET 173 H 0.01 0.46 -0.19 -0.55 8.47 8.20 3if5A1 MET 173 HA 0.14 0.05 0.48 -0.75 4.52 4.44 3if5A1 MET 173 HB2 0.00 0.04 0.11 -0.04 2.15 2.25 3if5A1 MET 173 HB3 -0.14 0.07 0.11 -0.04 2.03 2.02 3if5A1 MET 173 HG2 0.27 -0.09 -0.04 -0.04 2.63 2.73 3if5A1 MET 173 HG3 0.23 0.04 -0.12 -0.04 2.56 2.66 3if5A1 MET 173 HE3 0.19 -0.02 -0.01 -0.04 2.10 2.22 3if5A1 LEU 174 H -0.03 0.48 -0.16 -0.55 8.37 8.11 3if5A1 LEU 174 HA 0.10 0.07 0.38 -0.75 4.35 4.15 3if5A1 LEU 174 HB2 -0.04 0.08 0.15 -0.04 1.64 1.79 3if5A1 LEU 174 HB3 0.01 -0.03 -0.05 -0.04 1.64 1.52 3if5A1 LEU 174 HG -0.12 0.08 0.07 -0.04 1.64 1.63 3if5A1 LEU 174 HD13 -0.09 -0.03 -0.04 -0.04 0.93 0.73 3if5A1 LEU 174 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 3if5A1 ARG 175 H 0.03 0.42 -0.23 -0.55 8.46 8.12 3if5A1 ARG 175 HA 0.03 0.11 0.44 -0.75 4.34 4.16 3if5A1 ARG 175 HB2 0.04 0.05 0.13 -0.04 1.90 2.08 3if5A1 ARG 175 HB3 0.02 0.02 -0.04 -0.04 1.80 1.77 3if5A1 ARG 175 HG2 -0.01 0.06 -0.18 -0.04 1.67 1.49 3if5A1 ARG 175 HG3 -0.05 0.11 -0.01 -0.04 1.67 1.67 3if5A1 ARG 175 HD2 -0.09 -0.29 -0.04 -0.04 3.22 2.75 3if5A1 ARG 175 HD3 -0.01 -0.06 0.00 -0.04 3.22 3.11 3if5A1 SER 176 H 0.09 0.34 -0.22 -0.55 8.46 8.12 3if5A1 SER 176 HA -0.03 0.02 0.42 -0.75 4.49 4.14 3if5A1 SER 176 HB2 -0.10 -0.06 0.10 -0.04 3.95 3.85 3if5A1 SER 176 HB3 0.03 -0.01 0.16 -0.04 3.93 4.07 3if5A1 TYR 177 H 0.22 0.25 -0.42 -0.55 8.29 7.79 3if5A1 TYR 177 HA -0.01 0.13 0.76 -0.75 4.56 4.69 3if5A1 TYR 177 HB2 0.07 -0.01 0.08 -0.04 3.06 3.16 3if5A1 TYR 177 HB3 0.09 0.09 0.12 -0.04 2.98 3.24 3if5A1 TYR 177 HD2 0.17 0.23 -0.01 -0.04 7.15 7.50 3if5A1 TYR 177 HE2 0.12 -0.05 -0.10 -0.04 6.85 6.78 3if5A1 GLY 178 H 0.05 0.34 -0.41 -0.55 8.43 7.86 3if5A1 GLY 178 HA2 0.01 0.05 0.35 -0.51 4.01 3.91 3if5A1 GLY 178 HA3 0.01 0.07 0.50 -0.51 4.01 4.07 3if5A1 VAL 179 H 0.09 0.38 -0.09 -0.55 8.24 8.07 3if5A1 VAL 179 HA 0.05 0.20 0.53 -0.75 4.13 4.15 3if5A1 VAL 179 HB 0.05 -0.20 0.04 -0.04 2.12 1.97 3if5A1 VAL 179 HG13 0.02 -0.02 0.04 -0.04 0.97 0.97 3if5A1 VAL 179 HG23 0.09 0.03 0.00 -0.04 0.95 1.04 3if5A1 LEU 180 H 0.03 0.13 -0.29 -0.55 8.37 7.69 3if5A1 LEU 180 HA 0.01 0.19 0.81 -0.75 4.35 4.61 3if5A1 LEU 180 HB2 -0.01 -0.02 -0.12 -0.04 1.64 1.45 3if5A1 LEU 180 HB3 -0.01 -0.06 -0.09 -0.04 1.64 1.44 3if5A1 LEU 180 HG -0.02 -0.06 -0.20 -0.04 1.64 1.32 3if5A1 LEU 180 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.72 3if5A1 LEU 180 HD23 -0.00 0.04 -0.30 -0.04 0.89 0.59 3if5A1 GLN 181 H 0.01 -0.03 0.12 -0.55 8.47 8.02 3if5A1 GLN 181 HA 0.01 0.26 0.94 -0.75 4.36 4.81 3if5A1 GLN 181 HB2 0.01 -0.05 0.11 -0.04 2.15 2.17 3if5A1 GLN 181 HB3 0.01 -0.03 0.01 -0.04 2.02 1.97 3if5A1 GLN 181 HG2 0.01 -0.01 -0.03 -0.04 2.40 2.33 3if5A1 GLN 181 HG3 0.01 0.06 -0.09 -0.04 2.39 2.33 3if5A1 GLN 181 HE21 0.02 0.17 -0.06 -0.04 6.97 7.05 3if5A1 GLN 181 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.61 3if5A1 ASP 182 H 0.01 -0.03 0.12 -0.55 8.40 7.96 3if5A1 ASP 182 HA 0.01 0.12 0.47 -0.75 4.63 4.48 3if5A1 ASP 182 HB2 0.02 -0.00 0.05 -0.04 2.71 2.74 3if5A1 ASP 182 HB3 0.02 -0.17 0.17 -0.04 2.70 2.67 3if5A1 SER 183 H 0.00 0.06 0.14 -0.55 8.46 8.11 3if5A1 SER 183 HA -0.03 0.26 0.48 -0.75 4.49 4.44 3if5A1 SER 183 HB2 -0.01 0.03 0.13 -0.04 3.95 4.05 3if5A1 SER 183 HB3 0.00 0.12 0.14 -0.04 3.93 4.15 3if5A1 ALA 184 H -0.17 0.23 0.13 -0.55 8.40 8.05 3if5A1 ALA 184 HA -0.18 0.14 0.31 -0.75 4.34 3.85 3if5A1 ALA 184 HB3 -0.69 0.04 0.03 -0.04 1.41 0.75 3if5A1 GLU 185 H -0.08 0.12 -0.09 -0.55 8.60 8.00 3if5A1 GLU 185 HA -0.02 0.09 0.37 -0.75 4.29 3.97 3if5A1 GLU 185 HB2 0.01 -0.03 0.03 -0.04 2.09 2.06 3if5A1 GLU 185 HB3 0.02 0.06 -0.01 -0.04 1.99 2.01 3if5A1 GLU 185 HG2 0.02 -0.06 0.05 -0.04 2.34 2.30 3if5A1 GLU 185 HG3 0.03 0.06 0.02 -0.04 2.34 2.42 3if5A1 GLU 186 H -0.01 0.07 -0.40 -0.55 8.60 7.71 3if5A1 GLU 186 HA 0.03 0.06 0.40 -0.75 4.29 4.03 3if5A1 GLU 186 HB2 0.02 -0.04 0.09 -0.04 2.09 2.12 3if5A1 GLU 186 HB3 0.01 0.15 0.10 -0.04 1.99 2.21 3if5A1 GLU 186 HG2 0.05 0.05 -0.25 -0.04 2.34 2.14 3if5A1 GLU 186 HG3 0.04 -0.04 0.03 -0.04 2.34 2.33 3if5A1 ILE 187 H -0.02 0.55 -0.09 -0.55 8.25 8.14 3if5A1 ILE 187 HA -0.01 0.06 0.41 -0.75 4.18 3.88 3if5A1 ILE 187 HB -0.04 0.06 0.04 -0.04 1.89 1.90 3if5A1 ILE 187 HG12 0.01 0.04 -0.08 -0.04 1.49 1.42 3if5A1 ILE 187 HG13 0.01 0.05 -0.08 -0.04 1.21 1.14 3if5A1 ILE 187 HG23 -0.01 0.00 -0.11 -0.04 0.93 0.77 3if5A1 ILE 187 HD13 0.09 -0.00 -0.08 -0.04 0.88 0.85 3if5A1 VAL 188 H -0.03 0.55 -0.22 -0.55 8.24 7.98 3if5A1 VAL 188 HA 0.03 0.03 0.39 -0.75 4.13 3.82 3if5A1 VAL 188 HB -0.01 0.09 0.07 -0.04 2.12 2.22 3if5A1 VAL 188 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.76 3if5A1 VAL 188 HG23 -0.05 0.01 -0.14 -0.04 0.95 0.72 3if5A1 ALA 189 H 0.03 0.48 -0.25 -0.55 8.40 8.11 3if5A1 ALA 189 HA 0.15 0.01 0.40 -0.75 4.34 4.14 3if5A1 ALA 189 HB3 0.16 0.04 0.10 -0.04 1.41 1.66 3if5A1 GLY 190 H -0.05 0.46 -0.22 -0.55 8.43 8.08 3if5A1 GLY 190 HA2 0.04 0.00 0.41 -0.51 4.01 3.96 3if5A1 GLY 190 HA3 -0.35 0.11 0.27 -0.51 4.01 3.53 3if5A1 TYR 191 H -0.18 0.54 -0.15 -0.55 8.29 7.96 3if5A1 TYR 191 HA -0.08 0.06 0.38 -0.75 4.56 4.17 3if5A1 TYR 191 HB2 -0.13 0.06 0.04 -0.04 3.06 2.99 3if5A1 TYR 191 HB3 -0.10 0.07 0.12 -0.04 2.98 3.02 3if5A1 TYR 191 HD2 0.00 0.04 -0.10 -0.04 7.15 7.05 3if5A1 TYR 191 HE2 -0.00 -0.01 -0.09 -0.04 6.85 6.71 3if5A1 VAL 192 H 0.02 0.57 -0.25 -0.55 8.24 8.03 3if5A1 VAL 192 HA -0.27 0.01 0.39 -0.75 4.13 3.51 3if5A1 VAL 192 HB 0.04 0.12 0.09 -0.04 2.12 2.32 3if5A1 VAL 192 HG13 -0.07 -0.03 -0.15 -0.04 0.97 0.68 3if5A1 VAL 192 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.87 3if5A1 ALA 193 H 0.14 0.52 -0.20 -0.55 8.40 8.31 3if5A1 ALA 193 HA -0.02 -0.03 0.44 -0.75 4.34 3.98 3if5A1 ALA 193 HB3 -0.10 0.03 0.06 -0.04 1.41 1.36 3if5A1 GLN 194 H -0.02 0.55 -0.21 -0.55 8.47 8.24 3if5A1 GLN 194 HA -0.02 0.00 0.33 -0.75 4.36 3.92 3if5A1 GLN 194 HB2 0.17 0.04 0.11 -0.04 2.15 2.43 3if5A1 GLN 194 HB3 -0.01 0.21 0.18 -0.04 2.02 2.36 3if5A1 GLN 194 HG2 0.04 -0.02 -0.35 -0.04 2.40 2.02 3if5A1 GLN 194 HG3 0.10 -0.03 -0.04 -0.04 2.39 2.38 3if5A1 GLN 194 HE21 0.31 0.01 -0.15 -0.04 6.97 7.09 3if5A1 GLN 194 HE22 0.15 -0.06 -0.26 -0.04 7.69 7.48 3if5A1 CYS 195 H -0.22 0.39 -0.36 -0.55 8.50 7.76 3if5A1 CYS 195 HA -0.09 0.15 0.46 -0.75 4.58 4.35 3if5A1 CYS 195 HB2 -0.22 0.14 0.04 -0.04 2.97 2.89 3if5A1 CYS 195 HB3 -0.11 -0.21 0.08 -0.04 2.97 2.70 3if5A1 ALA 196 H -0.12 0.46 -0.65 -0.55 8.40 7.53 3if5A1 ALA 196 HA -0.08 0.05 0.70 -0.75 4.34 4.25 3if5A1 ALA 196 HB3 -0.16 0.03 0.12 -0.04 1.41 1.35 3if5A1 VAL 197 H -0.12 0.34 -0.33 -0.55 8.24 7.58 3if5A1 VAL 197 HA -0.19 0.05 0.45 -0.75 4.13 3.68 3if5A1 VAL 197 HB -0.09 0.06 0.09 -0.04 2.12 2.14 3if5A1 VAL 197 HG13 -0.12 -0.00 -0.25 -0.04 0.97 0.56 3if5A1 VAL 197 HG23 -0.11 0.00 -0.07 -0.04 0.95 0.73 3if5A1 LEU 198 H -0.17 0.70 0.38 -0.55 8.37 8.74 3if5A1 LEU 198 HA -0.20 0.11 0.45 -0.75 4.35 3.96 3if5A1 LEU 198 HB2 -0.14 0.01 0.12 -0.04 1.64 1.58 3if5A1 LEU 198 HB3 -0.17 -0.04 -0.07 -0.04 1.64 1.32 3if5A1 LEU 198 HG -0.14 0.05 -0.01 -0.04 1.64 1.50 3if5A1 LEU 198 HD13 -0.09 -0.02 -0.12 -0.04 0.93 0.67 3if5A1 LEU 198 HD23 -0.09 -0.02 -0.25 -0.04 0.89 0.49 3if5A1 VAL 199 H -0.51 0.57 0.34 -0.55 8.24 8.09 3if5A1 VAL 199 HA -0.27 0.14 0.66 -0.75 4.13 3.90 3if5A1 VAL 199 HB -0.26 -0.07 0.05 -0.04 2.12 1.80 3if5A1 VAL 199 HG13 -0.19 0.02 -0.35 -0.04 0.97 0.41 3if5A1 VAL 199 HG23 -0.52 0.02 -0.21 -0.04 0.95 0.20 3if5A1 THR 200 H -0.25 0.10 0.14 -0.55 8.28 7.72 3if5A1 THR 200 HA -0.40 0.48 0.81 -0.75 4.39 4.53 3if5A1 THR 200 HB -0.05 0.13 -0.04 -0.04 4.32 4.32 3if5A1 THR 200 HG23 -0.13 0.03 -0.51 -0.04 1.22 0.57 3if5A1 VAL 201 H 0.13 0.29 -0.01 -0.55 8.24 8.10 3if5A1 VAL 201 HA 0.26 0.06 0.22 -0.75 4.13 3.92 3if5A1 VAL 201 HB 0.12 0.02 -0.06 -0.04 2.12 2.17 3if5A1 VAL 201 HG13 0.16 -0.04 -0.59 -0.04 0.97 0.46 3if5A1 VAL 201 HG23 0.32 -0.00 -0.10 -0.04 0.95 1.13 3if5A1 LYS 202 H 0.02 0.38 -0.19 -0.55 8.42 8.08 3if5A1 LYS 202 HA 0.03 0.08 0.39 -0.75 4.32 4.06 3if5A1 LYS 202 HB2 -0.01 -0.01 0.00 -0.04 1.87 1.82 3if5A1 LYS 202 HB3 -0.01 0.06 -0.08 -0.04 1.79 1.72 3if5A1 LYS 202 HG2 0.02 0.00 -0.11 -0.04 1.46 1.33 3if5A1 LYS 202 HG3 0.03 0.06 -0.09 -0.04 1.46 1.41 3if5A1 LYS 202 HD2 -0.00 0.05 -0.10 -0.04 1.69 1.59 3if5A1 LYS 202 HD3 0.01 -0.03 -0.14 -0.04 1.68 1.48 3if5A1 LYS 202 HE2 0.01 -0.06 -0.28 -0.04 2.99 2.62 3if5A1 LYS 202 HE3 -0.01 0.00 -0.09 -0.04 2.99 2.86 3if5A1 ASP 203 H -0.05 0.06 -0.27 -0.55 8.40 7.58 3if5A1 ASP 203 HA -0.05 0.17 0.44 -0.75 4.63 4.44 3if5A1 ASP 203 HB2 -0.13 0.02 0.15 -0.04 2.71 2.71 3if5A1 ASP 203 HB3 -0.12 0.08 0.04 -0.04 2.70 2.66 3if5A1 LEU 204 H -0.00 0.42 -0.20 -0.55 8.37 8.05 3if5A1 LEU 204 HA 0.04 0.02 0.36 -0.75 4.35 4.02 3if5A1 LEU 204 HB2 0.13 0.09 0.17 -0.04 1.64 1.98 3if5A1 LEU 204 HB3 0.15 0.05 0.11 -0.04 1.64 1.90 3if5A1 LEU 204 HG 0.05 0.07 -0.08 -0.04 1.64 1.65 3if5A1 LEU 204 HD13 0.33 -0.01 -0.16 -0.04 0.93 1.05 3if5A1 LEU 204 HD23 0.11 -0.01 -0.09 -0.04 0.89 0.86 3if5A1 ALA 205 H 0.05 0.35 -0.33 -0.55 8.40 7.92 3if5A1 ALA 205 HA 0.06 0.05 -0.05 -0.75 4.34 3.65 3if5A1 ALA 205 HB3 0.04 0.03 -0.17 -0.04 1.41 1.27 3if5A1 VAL 206 H -0.01 0.51 -0.20 -0.55 8.24 7.99 3if5A1 VAL 206 HA -0.06 -0.00 0.41 -0.75 4.13 3.72 3if5A1 VAL 206 HB -0.04 0.07 0.24 -0.04 2.12 2.35 3if5A1 VAL 206 HG13 -0.08 0.06 -0.07 -0.04 0.97 0.84 3if5A1 VAL 206 HG23 -0.01 0.03 0.03 -0.04 0.95 0.95 3if5A1 MET 207 H -0.04 0.76 -0.03 -0.55 8.47 8.61 3if5A1 MET 207 HA -0.08 0.05 0.25 -0.75 4.52 3.99 3if5A1 MET 207 HB2 -0.00 0.05 0.11 -0.04 2.15 2.26 3if5A1 MET 207 HB3 -0.30 -0.09 -0.06 -0.04 2.03 1.54 3if5A1 MET 207 HG2 -0.32 -0.06 -0.17 -0.04 2.63 2.04 3if5A1 MET 207 HG3 -0.14 0.20 0.01 -0.04 2.56 2.59 3if5A1 MET 207 HE3 -0.82 0.00 -0.04 -0.04 2.10 1.20 3if5A1 GLY 208 H 0.08 0.78 -0.19 -0.55 8.43 8.56 3if5A1 GLY 208 HA2 0.15 -0.07 0.38 -0.51 4.01 3.96 3if5A1 GLY 208 HA3 0.10 0.24 0.45 -0.51 4.01 4.29 3if5A1 ALA 209 H 0.00 0.54 -0.25 -0.55 8.40 8.15 3if5A1 ALA 209 HA 0.01 -0.03 0.34 -0.75 4.34 3.90 3if5A1 ALA 209 HB3 -0.05 0.04 0.04 -0.04 1.41 1.41 3if5A1 CYS 210 H -0.05 0.53 -0.16 -0.55 8.50 8.27 3if5A1 CYS 210 HA -0.06 0.23 0.29 -0.75 4.58 4.29 3if5A1 CYS 210 HB2 0.02 0.20 0.09 -0.04 2.97 3.23 3if5A1 CYS 210 HB3 0.01 -0.13 -0.15 -0.04 2.97 2.65 3if5A1 LEU 211 H 0.06 0.40 -0.32 -0.55 8.37 7.96 3if5A1 LEU 211 HA 0.05 -0.03 0.39 -0.75 4.35 4.00 3if5A1 LEU 211 HB2 0.06 0.22 0.10 -0.04 1.64 1.98 3if5A1 LEU 211 HB3 0.03 -0.05 -0.02 -0.04 1.64 1.56 3if5A1 LEU 211 HG 0.19 0.18 -0.02 -0.04 1.64 1.96 3if5A1 LEU 211 HD13 -0.08 -0.02 -0.13 -0.04 0.93 0.66 3if5A1 LEU 211 HD23 0.07 -0.03 -0.10 -0.04 0.89 0.79 3if5A1 ALA 212 H 0.03 0.54 -0.17 -0.55 8.40 8.26 3if5A1 ALA 212 HA 0.03 0.01 0.18 -0.75 4.34 3.80 3if5A1 ALA 212 HB3 0.03 0.03 -0.12 -0.04 1.41 1.30 3if5A1 THR 213 H 0.01 0.42 -0.50 -0.55 8.28 7.67 3if5A1 THR 213 HA 0.02 0.10 0.79 -0.75 4.39 4.54 3if5A1 THR 213 HB 0.01 -0.07 0.16 -0.04 4.32 4.38 3if5A1 THR 213 HG23 -0.00 0.07 -0.03 -0.04 1.22 1.23 3if5A1 GLY 214 H 0.02 0.52 -0.24 -0.55 8.43 8.19 3if5A1 GLY 214 HA2 0.02 -0.00 0.33 -0.51 4.01 3.86 3if5A1 GLY 214 HA3 0.02 0.07 0.74 -0.51 4.01 4.33 3if5A1 GLY 215 H 0.02 0.47 0.04 -0.55 8.43 8.42 3if5A1 GLY 215 HA2 0.03 -0.01 0.20 -0.51 4.01 3.73 3if5A1 GLY 215 HA3 0.03 0.31 0.83 -0.51 4.01 4.67 3if5A1 ILE 216 H 0.02 0.10 -0.17 -0.55 8.25 7.66 3if5A1 ILE 216 HA 0.04 0.14 0.67 -0.75 4.18 4.27 3if5A1 ILE 216 HB 0.02 -0.02 0.01 -0.04 1.89 1.86 3if5A1 ILE 216 HG12 0.02 -0.03 -0.23 -0.04 1.49 1.21 3if5A1 ILE 216 HG13 0.02 0.01 -0.06 -0.04 1.21 1.14 3if5A1 ILE 216 HG23 0.03 0.06 -0.34 -0.04 0.93 0.64 3if5A1 ILE 216 HD13 0.02 0.01 -0.16 -0.04 0.88 0.71 3if5A1 HIS 217 H 0.12 0.70 0.22 -0.55 8.41 8.91 3if5A1 HIS 217 HA 0.01 0.15 0.48 -0.75 4.63 4.51 3if5A1 HIS 217 HB2 -0.00 0.09 0.11 -0.04 3.26 3.42 3if5A1 HIS 217 HB3 -0.00 -0.27 0.15 -0.04 3.20 3.03 3if5A1 HIS 217 HD2 -0.02 0.08 0.04 -0.04 6.97 7.03 3if5A1 HIS 217 HE1 -0.02 0.03 -0.04 -0.04 7.75 7.67 3if5A1 PRO 218 HA 0.02 0.22 0.41 -0.51 4.44 4.59 3if5A1 PRO 218 HB2 -0.02 -0.06 -0.06 -0.04 2.28 2.10 3if5A1 PRO 218 HB3 -0.04 0.06 0.09 -0.04 2.02 2.09 3if5A1 PRO 218 HG2 -0.10 -0.05 0.05 -0.04 2.03 1.89 3if5A1 PRO 218 HG3 -0.13 0.04 0.02 -0.04 2.03 1.93 3if5A1 PRO 218 HD2 -0.81 0.07 0.20 -0.04 3.68 3.10 3if5A1 PRO 218 HD3 -0.20 0.21 0.08 -0.04 3.65 3.71 3if5A1 MET 219 H 0.45 0.08 -0.19 -0.55 8.47 8.26 3if5A1 MET 219 HA 0.07 0.20 0.56 -0.75 4.52 4.59 3if5A1 MET 219 HB2 0.14 -0.02 -0.00 -0.04 2.15 2.23 3if5A1 MET 219 HB3 0.05 0.02 0.05 -0.04 2.03 2.11 3if5A1 MET 219 HG2 0.17 -0.06 -0.00 -0.04 2.63 2.70 3if5A1 MET 219 HG3 0.18 0.04 -0.01 -0.04 2.56 2.72 3if5A1 MET 219 HE3 -0.02 -0.01 -0.23 -0.04 2.10 1.80 3if5A1 THR 220 H 0.18 -0.02 -0.22 -0.55 8.28 7.67 3if5A1 THR 220 HA -0.01 0.30 1.02 -0.75 4.39 4.95 3if5A1 THR 220 HB -0.05 0.02 0.08 -0.04 4.32 4.32 3if5A1 THR 220 HG23 -0.21 0.01 -0.12 -0.04 1.22 0.85 3if5A1 GLY 221 H 0.09 0.56 0.04 -0.55 8.43 8.58 3if5A1 GLY 221 HA2 0.04 0.09 0.27 -0.51 4.01 3.90 3if5A1 GLY 221 HA3 0.03 0.09 0.49 -0.51 4.01 4.11 3if5A1 GLU 222 H 0.04 -0.07 -0.44 -0.55 8.60 7.58 3if5A1 GLU 222 HA 0.02 0.11 0.48 -0.75 4.29 4.15 3if5A1 GLU 222 HB2 -0.00 0.06 -0.03 -0.04 2.09 2.08 3if5A1 GLU 222 HB3 0.01 -0.06 -0.03 -0.04 1.99 1.86 3if5A1 GLU 222 HG2 0.01 0.09 -0.16 -0.04 2.34 2.24 3if5A1 GLU 222 HG3 0.00 -0.00 0.02 -0.04 2.34 2.32 3if5A1 ARG 223 H 0.02 0.14 0.13 -0.55 8.46 8.20 3if5A1 ARG 223 HA 0.04 0.19 0.84 -0.75 4.34 4.65 3if5A1 ARG 223 HB2 0.02 0.02 0.02 -0.04 1.90 1.92 3if5A1 ARG 223 HB3 0.02 -0.04 0.14 -0.04 1.80 1.88 3if5A1 ARG 223 HG2 0.02 -0.05 -0.46 -0.04 1.67 1.15 3if5A1 ARG 223 HG3 0.03 0.17 -0.13 -0.04 1.67 1.70 3if5A1 ARG 223 HD2 0.02 -0.03 -0.05 -0.04 3.22 3.11 3if5A1 ARG 223 HD3 0.02 -0.11 -0.14 -0.04 3.22 2.95 3if5A1 MET 224 H 0.05 0.59 0.36 -0.55 8.47 8.92 3if5A1 MET 224 HA 0.03 0.09 0.60 -0.75 4.52 4.49 3if5A1 MET 224 HB2 0.06 0.01 -0.02 -0.04 2.15 2.16 3if5A1 MET 224 HB3 0.05 -0.04 -0.03 -0.04 2.03 1.97 3if5A1 MET 224 HG2 0.11 0.01 -0.02 -0.04 2.63 2.70 3if5A1 MET 224 HG3 0.16 0.02 -0.10 -0.04 2.56 2.60 3if5A1 MET 224 HE3 0.03 0.03 -0.50 -0.04 2.10 1.61 3if5A1 LEU 225 H 0.04 0.39 0.15 -0.55 8.37 8.40 3if5A1 LEU 225 HA 0.03 0.22 0.83 -0.75 4.35 4.67 3if5A1 LEU 225 HB2 0.04 -0.07 -0.02 -0.04 1.64 1.55 3if5A1 LEU 225 HB3 0.03 0.02 -0.06 -0.04 1.64 1.59 3if5A1 LEU 225 HG 0.05 0.02 -0.40 -0.04 1.64 1.26 3if5A1 LEU 225 HD13 0.07 -0.02 -0.16 -0.04 0.93 0.78 3if5A1 LEU 225 HD23 0.02 0.01 -0.07 -0.04 0.89 0.81 3if5A1 PRO 226 HA 0.02 0.09 0.53 -0.51 4.44 4.57 3if5A1 PRO 226 HB2 0.04 -0.13 0.08 -0.04 2.28 2.23 3if5A1 PRO 226 HB3 0.03 0.11 0.14 -0.04 2.02 2.25 3if5A1 PRO 226 HG2 0.06 -0.11 0.11 -0.04 2.03 2.05 3if5A1 PRO 226 HG3 0.05 0.13 0.09 -0.04 2.03 2.26 3if5A1 PRO 226 HD2 0.02 0.14 0.23 -0.04 3.68 4.03 3if5A1 PRO 226 HD3 0.02 0.21 0.11 -0.04 3.65 3.95 3if5A1 SER 227 H 0.02 0.13 0.26 -0.55 8.46 8.33 3if5A1 SER 227 HA 0.03 0.35 0.51 -0.75 4.49 4.61 3if5A1 SER 227 HB2 0.02 -0.02 0.18 -0.04 3.95 4.09 3if5A1 SER 227 HB3 0.02 0.14 0.26 -0.04 3.93 4.31 3if5A1 ILE 228 H 0.02 0.11 -0.14 -0.55 8.25 7.69 3if5A1 ILE 228 HA 0.01 0.09 0.45 -0.75 4.18 3.98 3if5A1 ILE 228 HB -0.05 -0.01 0.10 -0.04 1.89 1.89 3if5A1 ILE 228 HG12 -0.19 0.02 -0.02 -0.04 1.49 1.25 3if5A1 ILE 228 HG13 -0.12 0.00 0.09 -0.04 1.21 1.14 3if5A1 ILE 228 HG23 0.02 0.01 -0.07 -0.04 0.93 0.85 3if5A1 ILE 228 HD13 -0.37 0.01 0.01 -0.04 0.88 0.48 3if5A1 VAL 229 H 0.08 0.28 -0.41 -0.55 8.24 7.64 3if5A1 VAL 229 HA 0.21 0.09 0.52 -0.75 4.13 4.19 3if5A1 VAL 229 HB 0.04 0.21 0.08 -0.04 2.12 2.41 3if5A1 VAL 229 HG13 -0.09 0.02 -0.11 -0.04 0.97 0.75 3if5A1 VAL 229 HG23 0.11 -0.02 -0.06 -0.04 0.95 0.94 3if5A1 ALA 230 H 0.04 0.38 -0.12 -0.55 8.40 8.15 3if5A1 ALA 230 HA 0.01 0.03 0.39 -0.75 4.34 4.02 3if5A1 ALA 230 HB3 0.03 0.06 -0.03 -0.04 1.41 1.43 3if5A1 ARG 231 H 0.04 0.56 -0.19 -0.55 8.46 8.32 3if5A1 ARG 231 HA 0.03 0.04 0.33 -0.75 4.34 3.99 3if5A1 ARG 231 HB2 0.03 0.17 0.17 -0.04 1.90 2.22 3if5A1 ARG 231 HB3 0.04 0.06 0.05 -0.04 1.80 1.91 3if5A1 ARG 231 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.64 3if5A1 ARG 231 HG3 0.02 0.00 0.05 -0.04 1.67 1.70 3if5A1 ARG 231 HD2 0.00 -0.01 0.00 -0.04 3.22 3.17 3if5A1 ARG 231 HD3 0.00 -0.04 -0.00 -0.04 3.22 3.14 3if5A1 ARG 232 H 0.09 0.33 -0.38 -0.55 8.46 7.94 3if5A1 ARG 232 HA 0.09 0.01 0.42 -0.75 4.34 4.11 3if5A1 ARG 232 HB2 0.29 0.01 0.13 -0.04 1.90 2.29 3if5A1 ARG 232 HB3 0.05 0.13 0.19 -0.04 1.80 2.13 3if5A1 ARG 232 HG2 -0.13 -0.00 -0.03 -0.04 1.67 1.47 3if5A1 ARG 232 HG3 -0.12 0.00 -0.28 -0.04 1.67 1.24 3if5A1 ARG 232 HD2 0.19 -0.00 -0.05 -0.04 3.22 3.31 3if5A1 ARG 232 HD3 0.13 -0.06 0.10 -0.04 3.22 3.34 3if5A1 VAL 233 H -0.01 0.57 -0.09 -0.55 8.24 8.16 3if5A1 VAL 233 HA 0.14 -0.02 0.35 -0.75 4.13 3.84 3if5A1 VAL 233 HB -0.01 0.08 0.12 -0.04 2.12 2.27 3if5A1 VAL 233 HG13 -0.05 -0.02 -0.14 -0.04 0.97 0.72 3if5A1 VAL 233 HG23 -0.10 0.06 0.01 -0.04 0.95 0.88 3if5A1 VAL 234 H 0.02 0.69 -0.13 -0.55 8.24 8.28 3if5A1 VAL 234 HA 0.00 0.01 0.46 -0.75 4.13 3.85 3if5A1 VAL 234 HB 0.03 0.08 0.07 -0.04 2.12 2.25 3if5A1 VAL 234 HG13 0.03 -0.01 0.03 -0.04 0.97 0.98 3if5A1 VAL 234 HG23 0.02 0.03 -0.05 -0.04 0.95 0.91 3if5A1 SER 235 H 0.04 0.46 -0.30 -0.55 8.46 8.12 3if5A1 SER 235 HA 0.03 0.02 0.45 -0.75 4.49 4.24 3if5A1 SER 235 HB2 0.06 0.16 0.24 -0.04 3.95 4.37 3if5A1 SER 235 HB3 0.04 -0.08 0.04 -0.04 3.93 3.89 3if5A1 VAL 236 H 0.06 0.61 -0.04 -0.55 8.24 8.33 3if5A1 VAL 236 HA -0.00 0.03 0.43 -0.75 4.13 3.84 3if5A1 VAL 236 HB 0.09 0.12 0.06 -0.04 2.12 2.35 3if5A1 VAL 236 HG13 -0.13 -0.04 -0.13 -0.04 0.97 0.63 3if5A1 VAL 236 HG23 0.12 0.05 0.02 -0.04 0.95 1.10 3if5A1 MET 237 H -0.00 0.53 -0.27 -0.55 8.47 8.18 3if5A1 MET 237 HA -0.10 -0.03 0.41 -0.75 4.52 4.06 3if5A1 MET 237 HB2 -0.02 0.16 0.14 -0.04 2.15 2.39 3if5A1 MET 237 HB3 -0.04 -0.07 -0.09 -0.04 2.03 1.79 3if5A1 MET 237 HG2 -0.10 -0.07 -0.09 -0.04 2.63 2.32 3if5A1 MET 237 HG3 -0.06 0.21 -0.01 -0.04 2.56 2.66 3if5A1 MET 237 HE3 -0.03 -0.02 -0.35 -0.04 2.10 1.66 3if5A1 THR 238 H 0.01 0.51 -0.29 -0.55 8.28 7.95 3if5A1 THR 238 HA 0.05 -0.03 0.44 -0.75 4.39 4.09 3if5A1 THR 238 HB 0.03 0.16 0.24 -0.04 4.32 4.71 3if5A1 THR 238 HG23 0.06 -0.03 -0.12 -0.04 1.22 1.09 3if5A1 SER 239 H -0.00 0.57 0.05 -0.55 8.46 8.54 3if5A1 SER 239 HA 0.01 0.08 0.53 -0.75 4.49 4.36 3if5A1 SER 239 HB2 -0.00 -0.05 0.10 -0.04 3.95 3.97 3if5A1 SER 239 HB3 0.01 0.01 0.10 -0.04 3.93 4.01 3if5A1 SER 240 H -0.08 0.46 -0.21 -0.55 8.46 8.08 3if5A1 SER 240 HA -0.12 0.22 1.02 -0.75 4.49 4.87 3if5A1 SER 240 HB2 -0.15 0.09 -0.06 -0.04 3.95 3.79 3if5A1 SER 240 HB3 -0.17 -0.14 0.00 -0.04 3.93 3.58 3if5A1 GLY 241 H -0.15 0.41 0.09 -0.55 8.43 8.23 3if5A1 GLY 241 HA2 -0.29 -0.08 0.47 -0.51 4.01 3.60 3if5A1 GLY 241 HA3 -0.22 0.42 0.58 -0.51 4.01 4.28 3if5A1 MET 242 H -0.27 0.23 -0.22 -0.55 8.47 7.66 3if5A1 MET 242 HA -0.19 0.14 0.73 -0.75 4.52 4.45 3if5A1 MET 242 HB2 -0.32 0.02 -0.07 -0.04 2.15 1.74 3if5A1 MET 242 HB3 -0.31 -0.08 0.02 -0.04 2.03 1.62 3if5A1 MET 242 HG2 -0.94 0.11 -0.11 -0.04 2.63 1.65 3if5A1 MET 242 HG3 -2.64 0.01 -0.08 -0.04 2.56 -0.20 3if5A1 MET 242 HE3 -0.48 -0.02 -0.07 -0.04 2.10 1.49 3if5A1 TYR 243 H -0.54 0.64 -0.67 -0.55 8.29 7.17 3if5A1 TYR 243 HA -0.05 0.25 0.30 -0.75 4.56 4.31 3if5A1 TYR 243 HB2 -0.05 0.00 -0.05 -0.04 3.06 2.92 3if5A1 TYR 243 HB3 -0.03 -0.16 0.18 -0.04 2.98 2.92 3if5A1 TYR 243 HD2 -0.07 -0.05 -0.11 -0.04 7.15 6.89 3if5A1 TYR 243 HE2 -0.06 -0.06 0.04 -0.04 6.85 6.73 3if5A1 ASP 244 H 0.16 0.10 0.13 -0.55 8.40 8.24 3if5A1 ASP 244 HA 0.05 0.23 0.66 -0.75 4.63 4.81 3if5A1 ASP 244 HB2 0.05 -0.04 0.11 -0.04 2.71 2.79 3if5A1 ASP 244 HB3 0.04 0.04 0.12 -0.04 2.70 2.86 3if5A1 ALA 245 H 0.10 0.34 -0.13 -0.55 8.40 8.15 3if5A1 ALA 245 HA 0.08 0.10 0.73 -0.75 4.34 4.49 3if5A1 ALA 245 HB3 0.09 0.04 0.11 -0.04 1.41 1.61 3if5A1 ALA 246 H 0.06 0.25 -0.74 -0.55 8.40 7.43 3if5A1 ALA 246 HA 0.12 0.03 0.34 -0.75 4.34 4.09 3if5A1 ALA 246 HB3 0.02 0.07 -0.14 -0.04 1.41 1.31 3if5A1 GLY 247 H 0.08 0.16 -0.26 -0.55 8.43 7.86 3if5A1 GLY 247 HA2 0.08 0.15 0.44 -0.51 4.01 4.17 3if5A1 GLY 247 HA3 0.06 0.07 0.25 -0.51 4.01 3.88 3if5A1 GLN 248 H 0.10 0.11 -0.18 -0.55 8.47 7.95 3if5A1 GLN 248 HA 0.07 0.10 0.45 -0.75 4.36 4.23 3if5A1 GLN 248 HB2 0.07 0.03 0.04 -0.04 2.15 2.25 3if5A1 GLN 248 HB3 0.07 -0.01 0.09 -0.04 2.02 2.13 3if5A1 GLN 248 HG2 0.16 0.16 0.13 -0.04 2.40 2.81 3if5A1 GLN 248 HG3 0.18 0.03 -0.16 -0.04 2.39 2.39 3if5A1 GLN 248 HE21 0.08 -0.03 -0.01 -0.04 6.97 6.97 3if5A1 GLN 248 HE22 0.12 0.02 -0.04 -0.04 7.69 7.75 3if5A1 TRP 249 H 0.29 0.45 -0.23 -0.55 7.97 7.93 3if5A1 TRP 249 HA 0.02 0.02 0.37 -0.75 4.62 4.27 3if5A1 TRP 249 HB2 0.02 0.02 0.08 -0.04 3.23 3.31 3if5A1 TRP 249 HB3 0.01 0.05 0.12 -0.04 3.23 3.37 3if5A1 TRP 249 HD1 -0.02 0.08 -0.29 -0.04 7.22 6.94 3if5A1 TRP 249 HE1 -0.02 0.62 0.00 -0.04 10.20 10.76 3if5A1 TRP 249 HE3 0.02 -0.02 -0.04 -0.04 7.59 7.51 3if5A1 TRP 249 HZ2 0.02 0.08 -0.12 -0.04 7.44 7.37 3if5A1 TRP 249 HZ3 0.02 -0.04 -0.05 -0.04 7.13 7.02 3if5A1 TRP 249 HH2 0.03 -0.00 -0.06 -0.04 7.19 7.12 3if5A1 LEU 250 H 0.21 0.58 -0.26 -0.55 8.37 8.35 3if5A1 LEU 250 HA 0.05 -0.05 0.42 -0.75 4.35 4.01 3if5A1 LEU 250 HB2 0.14 0.17 0.14 -0.04 1.64 2.05 3if5A1 LEU 250 HB3 0.09 0.04 0.14 -0.04 1.64 1.87 3if5A1 LEU 250 HG 0.07 0.00 -0.03 -0.04 1.64 1.64 3if5A1 LEU 250 HD13 0.08 -0.00 -0.19 -0.04 0.93 0.78 3if5A1 LEU 250 HD23 0.03 -0.02 0.03 -0.04 0.89 0.89 3if5A1 ALA 251 H 0.06 0.36 -0.27 -0.55 8.40 8.00 3if5A1 ALA 251 HA 0.13 0.06 0.43 -0.75 4.34 4.20 3if5A1 ALA 251 HB3 0.04 -0.01 0.08 -0.04 1.41 1.49 3if5A1 ASP 252 H -0.02 0.72 0.04 -0.55 8.40 8.59 3if5A1 ASP 252 HA -0.02 0.08 0.47 -0.75 4.63 4.41 3if5A1 ASP 252 HB2 -0.12 -0.01 0.04 -0.04 2.71 2.58 3if5A1 ASP 252 HB3 -0.10 -0.04 0.00 -0.04 2.70 2.53 3if5A1 VAL 253 H -0.41 0.43 -0.13 -0.55 8.24 7.58 3if5A1 VAL 253 HA -0.31 0.23 0.98 -0.75 4.13 4.27 3if5A1 VAL 253 HB -1.64 0.01 0.06 -0.04 2.12 0.51 3if5A1 VAL 253 HG13 -0.52 -0.00 -0.22 -0.04 0.97 0.19 3if5A1 VAL 253 HG23 -1.09 -0.03 -0.16 -0.04 0.95 -0.37 3if5A1 GLY 254 H -0.48 0.35 0.17 -0.55 8.43 7.93 3if5A1 GLY 254 HA2 -0.41 0.06 0.43 -0.51 4.01 3.59 3if5A1 GLY 254 HA3 -1.57 -0.05 0.46 -0.51 4.01 2.33 3if5A1 ILE 255 H -0.20 0.08 -0.31 -0.55 8.25 7.28 3if5A1 ILE 255 HA 0.02 0.25 0.97 -0.75 4.18 4.66 3if5A1 ILE 255 HB 0.11 -0.10 -0.06 -0.04 1.89 1.80 3if5A1 ILE 255 HG12 0.01 0.01 -0.13 -0.04 1.49 1.33 3if5A1 ILE 255 HG13 -0.10 0.20 -0.32 -0.04 1.21 0.94 3if5A1 ILE 255 HG23 0.14 0.01 -0.26 -0.04 0.93 0.78 3if5A1 ILE 255 HD13 0.03 -0.03 -0.10 -0.04 0.88 0.74 3if5A1 PRO 256 HA 0.13 0.01 0.35 -0.51 4.44 4.43 3if5A1 PRO 256 HB2 0.05 0.06 0.18 -0.04 2.28 2.54 3if5A1 PRO 256 HB3 0.04 0.03 0.09 -0.04 2.02 2.13 3if5A1 PRO 256 HG2 0.05 0.09 0.19 -0.04 2.03 2.31 3if5A1 PRO 256 HG3 0.06 -0.02 0.07 -0.04 2.03 2.10 3if5A1 PRO 256 HD2 0.06 0.14 0.13 -0.04 3.68 3.97 3if5A1 PRO 256 HD3 0.04 0.21 0.12 -0.04 3.65 3.99 3if5A1 ALA 257 H 0.01 0.22 0.19 -0.55 8.40 8.27 3if5A1 ALA 257 HA 0.03 0.20 0.72 -0.75 4.34 4.54 3if5A1 ALA 257 HB3 0.07 -0.03 -0.10 -0.04 1.41 1.32 3if5A1 LYS 258 H -0.02 0.51 0.29 -0.55 8.42 8.64 3if5A1 LYS 258 HA -0.15 0.13 0.64 -0.75 4.32 4.18 3if5A1 LYS 258 HB2 -0.10 0.04 -0.15 -0.04 1.87 1.61 3if5A1 LYS 258 HB3 -0.04 -0.05 0.04 -0.04 1.79 1.71 3if5A1 LYS 258 HG2 -0.07 0.02 -0.02 -0.04 1.46 1.36 3if5A1 LYS 258 HG3 -0.02 0.03 -0.20 -0.04 1.46 1.23 3if5A1 LYS 258 HD2 -0.17 0.04 0.28 -0.04 1.69 1.79 3if5A1 LYS 258 HD3 -0.19 -0.07 0.17 -0.04 1.68 1.55 3if5A1 LYS 258 HE2 -0.30 0.04 0.16 -0.04 2.99 2.85 3if5A1 LYS 258 HE3 -0.06 0.00 0.12 -0.04 2.99 3.01 3if5A1 SER 259 H -0.05 0.21 0.16 -0.55 8.46 8.24 3if5A1 SER 259 HA 0.04 0.31 1.15 -0.75 4.49 5.23 3if5A1 SER 259 HB2 -0.06 -0.02 0.01 -0.04 3.95 3.84 3if5A1 SER 259 HB3 -0.02 -0.00 0.06 -0.04 3.93 3.93 3if5A1 GLY 260 H 0.07 0.68 0.40 -0.55 8.43 9.04 3if5A1 GLY 260 HA2 0.08 0.06 1.02 -0.51 4.01 4.66 3if5A1 GLY 260 HA3 0.11 0.14 0.40 -0.51 4.01 4.15 3if5A1 VAL 261 H 0.09 0.07 0.21 -0.55 8.24 8.07 3if5A1 VAL 261 HA 0.05 0.27 0.48 -0.75 4.13 4.17 3if5A1 VAL 261 HB 0.12 -0.00 0.22 -0.04 2.12 2.42 3if5A1 VAL 261 HG13 0.08 0.02 0.11 -0.04 0.97 1.14 3if5A1 VAL 261 HG23 0.19 -0.02 0.03 -0.04 0.95 1.12 3if5A1 ALA 262 H 0.09 0.02 -0.47 -0.55 8.40 7.50 3if5A1 ALA 262 HA 0.06 0.17 0.75 -0.75 4.34 4.57 3if5A1 ALA 262 HB3 0.18 0.01 0.07 -0.04 1.41 1.63 3if5A1 GLY 263 H 0.02 0.32 -0.16 -0.55 8.43 8.05 3if5A1 GLY 263 HA2 -0.07 0.12 0.16 -0.51 4.01 3.70 3if5A1 GLY 263 HA3 -0.15 0.10 0.43 -0.51 4.01 3.89 3if5A1 GLY 264 H -0.01 -0.02 -0.02 -0.55 8.43 7.83 3if5A1 GLY 264 HA2 -0.01 0.36 0.83 -0.51 4.01 4.68 3if5A1 GLY 264 HA3 0.14 0.03 0.30 -0.51 4.01 3.97 3if5A1 VAL 265 H 0.16 0.61 0.40 -0.55 8.24 8.85 3if5A1 VAL 265 HA 0.08 0.18 1.03 -0.75 4.13 4.68 3if5A1 VAL 265 HB 0.14 -0.03 0.03 -0.04 2.12 2.22 3if5A1 VAL 265 HG13 0.11 0.02 -0.28 -0.04 0.97 0.78 3if5A1 VAL 265 HG23 0.07 -0.02 -0.28 -0.04 0.95 0.69 3if5A1 LEU 266 H 0.08 0.70 0.35 -0.55 8.37 8.95 3if5A1 LEU 266 HA 0.14 0.21 0.89 -0.75 4.35 4.84 3if5A1 LEU 266 HB2 0.15 -0.06 0.09 -0.04 1.64 1.78 3if5A1 LEU 266 HB3 0.07 -0.07 0.19 -0.04 1.64 1.79 3if5A1 LEU 266 HG 0.31 -0.03 0.01 -0.04 1.64 1.89 3if5A1 LEU 266 HD13 -0.03 -0.01 -0.11 -0.04 0.93 0.74 3if5A1 LEU 266 HD23 0.18 0.03 0.01 -0.04 0.89 1.07 3if5A1 GLY 267 H 0.12 0.62 0.36 -0.55 8.43 8.98 3if5A1 GLY 267 HA2 0.11 0.39 0.96 -0.51 4.01 4.97 3if5A1 GLY 267 HA3 0.13 -0.04 0.27 -0.51 4.01 3.86 3if5A1 ALA 268 H 0.08 0.58 0.11 -0.55 8.40 8.63 3if5A1 ALA 268 HA 0.06 0.14 0.82 -0.75 4.34 4.61 3if5A1 ALA 268 HB3 0.05 -0.02 0.03 -0.04 1.41 1.42 3if5A1 LEU 269 H 0.05 0.65 0.22 -0.55 8.37 8.74 3if5A1 LEU 269 HA 0.04 0.19 0.88 -0.75 4.35 4.71 3if5A1 LEU 269 HB2 0.05 -0.02 0.03 -0.04 1.64 1.66 3if5A1 LEU 269 HB3 0.05 -0.16 0.22 -0.04 1.64 1.71 3if5A1 LEU 269 HG 0.04 0.05 -0.14 -0.04 1.64 1.55 3if5A1 LEU 269 HD13 0.03 0.01 -0.00 -0.04 0.93 0.92 3if5A1 LEU 269 HD23 0.05 0.02 -0.24 -0.04 0.89 0.67 3if5A1 PRO 270 HA 0.03 0.12 0.57 -0.51 4.44 4.65 3if5A1 PRO 270 HB2 0.03 -0.01 0.06 -0.04 2.28 2.32 3if5A1 PRO 270 HB3 0.03 0.01 0.12 -0.04 2.02 2.14 3if5A1 PRO 270 HG2 0.03 0.05 0.15 -0.04 2.03 2.22 3if5A1 PRO 270 HG3 0.03 0.01 0.12 -0.04 2.03 2.14 3if5A1 PRO 270 HD2 0.04 0.09 0.37 -0.04 3.68 4.14 3if5A1 PRO 270 HD3 0.04 0.20 0.22 -0.04 3.65 4.07 3if5A1 GLY 271 H 0.02 0.82 0.35 -0.55 8.43 9.08 3if5A1 GLY 271 HA2 0.02 -0.04 0.42 -0.51 4.01 3.90 3if5A1 GLY 271 HA3 0.03 0.03 0.54 -0.51 4.01 4.10 3if5A1 ARG 272 H 0.03 0.53 -0.29 -0.55 8.46 8.17 3if5A1 ARG 272 HA 0.02 0.23 1.36 -0.75 4.34 5.20 3if5A1 ARG 272 HB2 0.03 0.04 0.03 -0.04 1.90 1.96 3if5A1 ARG 272 HB3 0.02 -0.06 -0.03 -0.04 1.80 1.70 3if5A1 ARG 272 HG2 0.02 -0.04 -0.03 -0.04 1.67 1.58 3if5A1 ARG 272 HG3 0.02 0.05 -0.43 -0.04 1.67 1.27 3if5A1 ARG 272 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 3if5A1 ARG 272 HD3 0.04 0.05 -0.10 -0.04 3.22 3.16 3if5A1 VAL 273 H 0.03 0.40 0.26 -0.55 8.24 8.39 3if5A1 VAL 273 HA 0.02 0.17 0.65 -0.75 4.13 4.22 3if5A1 VAL 273 HB 0.05 0.03 0.01 -0.04 2.12 2.16 3if5A1 VAL 273 HG13 0.02 -0.03 -0.22 -0.04 0.97 0.71 3if5A1 VAL 273 HG23 0.06 -0.04 -0.22 -0.04 0.95 0.71 3if5A1 GLY 274 H 0.02 0.64 0.38 -0.55 8.43 8.92 3if5A1 GLY 274 HA2 0.06 0.17 0.87 -0.51 4.01 4.60 3if5A1 GLY 274 HA3 0.04 0.17 0.38 -0.51 4.01 4.08 3if5A1 ILE 275 H 0.09 0.62 0.28 -0.55 8.25 8.69 3if5A1 ILE 275 HA 0.09 0.32 1.26 -0.75 4.18 5.10 3if5A1 ILE 275 HB 0.13 -0.08 -0.01 -0.04 1.89 1.88 3if5A1 ILE 275 HG12 0.11 0.06 -0.20 -0.04 1.49 1.41 3if5A1 ILE 275 HG13 0.10 -0.03 -0.36 -0.04 1.21 0.88 3if5A1 ILE 275 HG23 0.13 -0.00 -0.17 -0.04 0.93 0.85 3if5A1 ILE 275 HD13 0.12 0.01 -0.14 -0.04 0.88 0.83 3if5A1 GLY 276 H 0.11 0.58 0.38 -0.55 8.43 8.95 3if5A1 GLY 276 HA2 0.15 0.25 0.93 -0.51 4.01 4.83 3if5A1 GLY 276 HA3 0.12 0.16 0.45 -0.51 4.01 4.24 3if5A1 VAL 277 H 0.19 0.50 0.38 -0.55 8.24 8.76 3if5A1 VAL 277 HA 0.16 0.28 1.09 -0.75 4.13 4.91 3if5A1 VAL 277 HB 0.17 -0.10 0.05 -0.04 2.12 2.20 3if5A1 VAL 277 HG13 0.26 0.01 0.02 -0.04 0.97 1.23 3if5A1 VAL 277 HG23 0.16 0.03 -0.21 -0.04 0.95 0.89 3if5A1 PHE 278 H 0.26 0.69 0.34 -0.55 8.34 9.08 3if5A1 PHE 278 HA -0.20 0.26 0.84 -0.75 4.62 4.77 3if5A1 PHE 278 HB2 -0.02 -0.03 -0.19 -0.04 3.15 2.88 3if5A1 PHE 278 HB3 0.07 -0.08 0.06 -0.04 3.06 3.07 3if5A1 PHE 278 HD2 -0.52 -0.04 -0.20 -0.04 7.28 6.48 3if5A1 PHE 278 HE2 -0.16 0.08 -0.07 -0.04 7.38 7.19 3if5A1 PHE 278 HZ 0.01 0.02 -0.04 -0.04 7.32 7.27 3if5A1 SER 279 H -0.40 0.40 0.02 -0.55 8.46 7.93 3if5A1 SER 279 HA -0.58 0.34 0.59 -0.75 4.49 4.09 3if5A1 SER 279 HB2 -0.15 0.13 0.01 -0.04 3.95 3.91 3if5A1 SER 279 HB3 -0.22 -0.24 0.06 -0.04 3.93 3.49 3if5A1 PRO 280 HA -0.15 0.11 0.31 -0.51 4.44 4.21 3if5A1 PRO 280 HB2 -0.14 0.00 0.09 -0.04 2.28 2.18 3if5A1 PRO 280 HB3 -0.07 0.03 0.02 -0.04 2.02 1.95 3if5A1 PRO 280 HG2 -0.17 0.23 0.12 -0.04 2.03 2.16 3if5A1 PRO 280 HG3 -0.21 0.03 0.12 -0.04 2.03 1.93 3if5A1 PRO 280 HD2 -0.42 0.31 0.30 -0.04 3.68 3.83 3if5A1 PRO 280 HD3 -1.34 0.03 0.12 -0.04 3.65 2.43 3if5A1 ARG 281 H -0.17 0.13 -0.15 -0.55 8.46 7.72 3if5A1 ARG 281 HA -0.07 0.07 0.22 -0.75 4.34 3.80 3if5A1 ARG 281 HB2 -0.12 -0.03 0.01 -0.04 1.90 1.71 3if5A1 ARG 281 HB3 -0.08 0.10 -0.23 -0.04 1.80 1.55 3if5A1 ARG 281 HG2 -0.06 -0.14 -0.26 -0.04 1.67 1.17 3if5A1 ARG 281 HG3 -0.09 -0.06 -0.06 -0.04 1.67 1.42 3if5A1 ARG 281 HD2 -0.08 0.02 -0.08 -0.04 3.22 3.03 3if5A1 ARG 281 HD3 -0.06 0.19 -0.36 -0.04 3.22 2.94 3if5A1 LEU 282 H -0.04 0.85 0.29 -0.55 8.37 8.92 3if5A1 LEU 282 HA -0.04 0.10 0.81 -0.75 4.35 4.47 3if5A1 LEU 282 HB2 -0.02 0.04 0.08 -0.04 1.64 1.70 3if5A1 LEU 282 HB3 -0.02 -0.17 -0.19 -0.04 1.64 1.22 3if5A1 LEU 282 HG -0.02 0.13 0.10 -0.04 1.64 1.81 3if5A1 LEU 282 HD13 0.02 0.00 0.05 -0.04 0.93 0.96 3if5A1 LEU 282 HD23 -0.02 0.00 -0.40 -0.04 0.89 0.43 3if5A1 ASP 283 H -0.02 0.59 0.21 -0.55 8.40 8.63 3if5A1 ASP 283 HA -0.02 0.15 0.57 -0.75 4.63 4.57 3if5A1 ASP 283 HB2 -0.00 -0.08 0.18 -0.04 2.71 2.77 3if5A1 ASP 283 HB3 -0.01 0.10 0.08 -0.04 2.70 2.83 3if5A1 GLU 284 H -0.01 0.17 0.15 -0.55 8.60 8.37 3if5A1 GLU 284 HA -0.01 0.13 0.38 -0.75 4.29 4.04 3if5A1 GLU 284 HB2 -0.01 0.04 0.06 -0.04 2.09 2.13 3if5A1 GLU 284 HB3 -0.01 0.05 0.14 -0.04 1.99 2.13 3if5A1 GLU 284 HG2 -0.00 0.05 0.09 -0.04 2.34 2.44 3if5A1 GLU 284 HG3 -0.00 -0.16 0.13 -0.04 2.34 2.26 3if5A1 VAL 285 H -0.01 0.00 -0.38 -0.55 8.24 7.30 3if5A1 VAL 285 HA -0.05 0.30 1.02 -0.75 4.13 4.64 3if5A1 VAL 285 HB -0.07 0.00 0.16 -0.04 2.12 2.17 3if5A1 VAL 285 HG13 -0.02 0.00 -0.07 -0.04 0.97 0.83 3if5A1 VAL 285 HG23 -0.01 -0.03 -0.08 -0.04 0.95 0.80 3if5A1 GLY 286 H -0.03 0.52 -0.25 -0.55 8.43 8.13 3if5A1 GLY 286 HA2 -0.02 0.06 0.27 -0.51 4.01 3.81 3if5A1 GLY 286 HA3 -0.05 0.12 0.58 -0.51 4.01 4.16 3if5A1 ASN 287 H -0.02 -0.03 -0.26 -0.55 8.53 7.68 3if5A1 ASN 287 HA -0.01 0.21 0.75 -0.75 4.76 4.97 3if5A1 ASN 287 HB2 -0.00 -0.06 -0.08 -0.04 2.88 2.70 3if5A1 ASN 287 HB3 -0.02 0.06 -0.03 -0.04 2.79 2.75 3if5A1 ASN 287 HD21 -0.03 0.04 -0.09 -0.04 7.03 6.91 3if5A1 ASN 287 HD22 -0.02 -0.06 -0.10 -0.04 7.74 7.53 3if5A1 SER 288 H -0.00 0.14 0.03 -0.55 8.46 8.08 3if5A1 SER 288 HA -0.05 0.30 0.35 -0.75 4.49 4.34 3if5A1 SER 288 HB2 -0.04 0.09 -0.01 -0.04 3.95 3.95 3if5A1 SER 288 HB3 0.01 -0.13 0.02 -0.04 3.93 3.80 3if5A1 ALA 289 H -0.07 0.81 0.44 -0.55 8.40 9.04 3if5A1 ALA 289 HA -0.02 -0.03 0.40 -0.75 4.34 3.94 3if5A1 ALA 289 HB3 -0.08 0.01 -0.09 -0.04 1.41 1.22 3if5A1 ARG 290 H -0.19 0.28 -0.01 -0.55 8.46 7.99 3if5A1 ARG 290 HA -0.13 0.09 0.51 -0.75 4.34 4.06 3if5A1 ARG 290 HB2 -0.70 0.02 -0.00 -0.04 1.90 1.17 3if5A1 ARG 290 HB3 -0.79 0.00 -0.02 -0.04 1.80 0.95 3if5A1 ARG 290 HG2 -0.41 0.20 0.02 -0.04 1.67 1.44 3if5A1 ARG 290 HG3 -0.28 -0.10 0.02 -0.04 1.67 1.27 3if5A1 ARG 290 HD2 -0.40 -0.05 0.07 -0.04 3.22 2.80 3if5A1 ARG 290 HD3 -1.07 -0.04 0.04 -0.04 3.22 2.10 3if5A1 GLY 291 H -0.06 0.11 -0.48 -0.55 8.43 7.46 3if5A1 GLY 291 HA2 0.18 0.06 0.27 -0.51 4.01 4.01 3if5A1 GLY 291 HA3 0.08 0.08 0.12 -0.51 4.01 3.78 3if5A1 VAL 292 H 0.08 0.67 -0.27 -0.55 8.24 8.17 3if5A1 VAL 292 HA 0.37 0.02 0.32 -0.75 4.13 4.09 3if5A1 VAL 292 HB 0.11 0.26 0.09 -0.04 2.12 2.54 3if5A1 VAL 292 HG13 0.24 -0.02 -0.21 -0.04 0.97 0.94 3if5A1 VAL 292 HG23 0.21 -0.04 -0.08 -0.04 0.95 1.00 3if5A1 LEU 293 H 0.06 0.38 -0.27 -0.55 8.37 7.99 3if5A1 LEU 293 HA 0.04 0.01 0.37 -0.75 4.35 4.02 3if5A1 LEU 293 HB2 0.00 0.14 0.16 -0.04 1.64 1.90 3if5A1 LEU 293 HB3 0.02 0.08 0.09 -0.04 1.64 1.79 3if5A1 LEU 293 HG 0.01 -0.02 -0.05 -0.04 1.64 1.54 3if5A1 LEU 293 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 3if5A1 LEU 293 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.81 3if5A1 ALA 294 H 0.12 0.83 -0.15 -0.55 8.40 8.66 3if5A1 ALA 294 HA 0.11 -0.02 0.34 -0.75 4.34 4.01 3if5A1 ALA 294 HB3 0.23 0.02 0.02 -0.04 1.41 1.65 3if5A1 CYS 295 H 0.15 0.43 -0.35 -0.55 8.50 8.19 3if5A1 CYS 295 HA 0.10 0.00 0.37 -0.75 4.58 4.30 3if5A1 CYS 295 HB2 0.23 0.14 0.09 -0.04 2.97 3.40 3if5A1 CYS 295 HB3 0.09 -0.01 -0.09 -0.04 2.97 2.91 3if5A1 ARG 296 H -0.02 0.46 -0.13 -0.55 8.46 8.23 3if5A1 ARG 296 HA -0.19 0.08 0.40 -0.75 4.34 3.88 3if5A1 ARG 296 HB2 -0.12 -0.02 0.07 -0.04 1.90 1.79 3if5A1 ARG 296 HB3 -0.03 0.10 0.11 -0.04 1.80 1.94 3if5A1 ARG 296 HG2 -0.05 -0.03 -0.13 -0.04 1.67 1.41 3if5A1 ARG 296 HG3 -0.11 0.12 0.05 -0.04 1.67 1.69 3if5A1 ARG 296 HD2 -0.08 -0.04 -0.05 -0.04 3.22 3.00 3if5A1 ARG 296 HD3 -0.03 -0.04 -0.04 -0.04 3.22 3.07 3if5A1 ARG 297 H 0.01 0.42 -0.35 -0.55 8.46 7.99 3if5A1 ARG 297 HA -0.01 0.01 0.44 -0.75 4.34 4.02 3if5A1 ARG 297 HB2 0.05 0.17 0.17 -0.04 1.90 2.24 3if5A1 ARG 297 HB3 0.05 -0.07 -0.04 -0.04 1.80 1.70 3if5A1 ARG 297 HG2 0.01 0.09 -0.00 -0.04 1.67 1.73 3if5A1 ARG 297 HG3 0.01 -0.05 -0.02 -0.04 1.67 1.57 3if5A1 ARG 297 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.18 3if5A1 ARG 297 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 3if5A1 LEU 298 H 0.06 0.59 -0.00 -0.55 8.37 8.46 3if5A1 LEU 298 HA -0.01 -0.04 0.36 -0.75 4.35 3.90 3if5A1 LEU 298 HB2 0.10 0.14 0.09 -0.04 1.64 1.92 3if5A1 LEU 298 HB3 0.18 -0.03 -0.03 -0.04 1.64 1.71 3if5A1 LEU 298 HG 0.16 0.14 0.03 -0.04 1.64 1.93 3if5A1 LEU 298 HD13 0.16 -0.02 -0.11 -0.04 0.93 0.91 3if5A1 LEU 298 HD23 0.36 -0.03 -0.07 -0.04 0.89 1.11 3if5A1 SER 299 H -0.01 0.46 -0.40 -0.55 8.46 7.97 3if5A1 SER 299 HA 0.04 -0.01 0.39 -0.75 4.49 4.15 3if5A1 SER 299 HB2 -0.08 0.02 0.11 -0.04 3.95 3.95 3if5A1 SER 299 HB3 -0.08 0.08 0.20 -0.04 3.93 4.09 3if5A1 GLU 300 H -0.03 0.46 -0.04 -0.55 8.60 8.45 3if5A1 GLU 300 HA -0.01 0.09 0.55 -0.75 4.29 4.17 3if5A1 GLU 300 HB2 -0.03 -0.03 0.17 -0.04 2.09 2.16 3if5A1 GLU 300 HB3 -0.03 -0.07 0.04 -0.04 1.99 1.89 3if5A1 GLU 300 HG2 -0.02 -0.01 0.03 -0.04 2.34 2.30 3if5A1 GLU 300 HG3 -0.04 0.40 0.19 -0.04 2.34 2.85 3if5A1 ASP 301 H -0.11 0.72 0.09 -0.55 8.40 8.55 3if5A1 ASP 301 HA -0.11 0.05 0.42 -0.75 4.63 4.23 3if5A1 ASP 301 HB2 -0.63 0.02 0.03 -0.04 2.71 2.09 3if5A1 ASP 301 HB3 -0.45 -0.06 0.02 -0.04 2.70 2.17 3if5A1 PHE 302 H -0.08 0.35 -0.25 -0.55 8.34 7.81 3if5A1 PHE 302 HA -0.08 0.17 0.85 -0.75 4.62 4.81 3if5A1 PHE 302 HB2 -0.06 0.23 0.07 -0.04 3.15 3.36 3if5A1 PHE 302 HB3 -0.06 -0.03 0.06 -0.04 3.06 2.99 3if5A1 PHE 302 HD2 -0.13 0.10 -0.06 -0.04 7.28 7.14 3if5A1 PHE 302 HE2 -0.32 -0.03 -0.07 -0.04 7.38 6.91 3if5A1 PHE 302 HZ -0.91 -0.08 -0.05 -0.04 7.32 6.24 3if5A1 ARG 303 H 0.06 0.21 -0.40 -0.55 8.46 7.78 3if5A1 ARG 303 HA 0.06 0.21 0.33 -0.75 4.34 4.18 3if5A1 ARG 303 HB2 0.06 0.19 -0.09 -0.04 1.90 2.02 3if5A1 ARG 303 HB3 0.04 -0.08 0.25 -0.04 1.80 1.97 3if5A1 ARG 303 HG2 0.01 0.03 0.02 -0.04 1.67 1.70 3if5A1 ARG 303 HG3 0.03 0.02 -0.20 -0.04 1.67 1.48 3if5A1 ARG 303 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 3if5A1 ARG 303 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 3if5A1 LEU 304 H 0.11 0.19 -0.16 -0.55 8.37 7.96 3if5A1 LEU 304 HA 0.08 0.12 0.54 -0.75 4.35 4.33 3if5A1 LEU 304 HB2 0.10 -0.00 -0.09 -0.04 1.64 1.60 3if5A1 LEU 304 HB3 0.07 -0.05 -0.02 -0.04 1.64 1.60 3if5A1 LEU 304 HG 0.17 0.03 -0.19 -0.04 1.64 1.61 3if5A1 LEU 304 HD13 0.15 -0.04 -0.12 -0.04 0.93 0.88 3if5A1 LEU 304 HD23 0.04 0.01 -0.11 -0.04 0.89 0.79 3if5A1 HIS 305 H 0.13 0.51 0.03 -0.55 8.41 8.53 3if5A1 HIS 305 HA -0.01 0.28 0.85 -0.75 4.63 4.99 3if5A1 HIS 305 HB2 -0.02 0.07 -0.29 -0.04 3.26 2.98 3if5A1 HIS 305 HB3 -0.00 -0.07 -0.06 -0.04 3.20 3.02 3if5A1 HIS 305 HD2 -0.07 0.07 -0.36 -0.04 6.97 6.57 3if5A1 HIS 305 HE1 -0.01 -0.04 0.02 -0.04 7.75 7.67 3if5A1 LEU 306 H -0.18 0.61 0.34 -0.55 8.37 8.59 3if5A1 LEU 306 HA 0.06 0.06 0.43 -0.75 4.35 4.15 3if5A1 LEU 306 HB2 -0.03 0.34 0.26 -0.04 1.64 2.16 3if5A1 LEU 306 HB3 0.05 -0.08 0.12 -0.04 1.64 1.68 3if5A1 LEU 306 HG 0.05 -0.05 -0.01 -0.04 1.64 1.58 3if5A1 LEU 306 HD13 0.04 0.01 0.12 -0.04 0.93 1.05 3if5A1 LEU 306 HD23 0.04 -0.02 -0.00 -0.04 0.89 0.87 3if5A1 MET 307 H 0.71 0.11 -0.23 -0.55 8.47 8.51 3if5A1 MET 307 HA 0.08 0.09 0.46 -0.75 4.52 4.40 3if5A1 MET 307 HB2 -0.10 0.05 -0.01 -0.04 2.15 2.06 3if5A1 MET 307 HB3 0.00 -0.04 0.13 -0.04 2.03 2.09 3if5A1 MET 307 HG2 0.31 0.03 -0.00 -0.04 2.63 2.93 3if5A1 MET 307 HG3 0.09 -0.01 -0.01 -0.04 2.56 2.58 3if5A1 MET 307 HE3 0.08 0.01 -0.07 -0.04 2.10 2.07 3if5A1 ASP 308 H 0.12 0.60 -0.67 -0.55 8.40 7.90 3if5A1 ASP 308 HA 0.01 0.03 0.76 -0.75 4.63 4.68 3if5A1 ASP 308 HB2 0.04 -0.11 0.06 -0.04 2.71 2.66 3if5A1 ASP 308 HB3 0.07 0.14 0.29 -0.04 2.70 3.16 3if5A1 GLY 309 H 0.02 0.14 0.06 -0.55 8.43 8.10 3if5A1 GLY 309 HA2 0.03 0.04 0.37 -0.51 4.01 3.94 3if5A1 GLY 309 HA3 0.02 -0.07 0.29 -0.51 4.01 3.75 3if5A1 ASP 310 H 0.03 0.22 0.11 -0.55 8.40 8.21 3if5A1 ASP 310 HA 0.02 0.10 0.74 -0.75 4.63 4.74 3if5A1 ASP 310 HB2 0.02 0.14 -0.08 -0.04 2.71 2.76 3if5A1 ASP 310 HB3 0.03 0.02 0.18 -0.04 2.70 2.88 3if5A1 SER 311 H 0.02 0.27 0.08 -0.55 8.46 8.29 3if5A1 SER 311 HA 0.03 0.22 0.87 -0.75 4.49 4.86 3if5A1 SER 311 HB2 0.04 -0.17 0.09 -0.04 3.95 3.86 3if5A1 SER 311 HB3 0.04 0.10 -0.18 -0.04 3.93 3.85 3if5A1 LEU 312 H 0.02 0.14 0.16 -0.55 8.37 8.14 3if5A1 LEU 312 HA 0.02 0.14 0.37 -0.75 4.35 4.11 3if5A1 LEU 312 HB2 0.02 0.06 0.17 -0.04 1.64 1.84 3if5A1 LEU 312 HB3 0.01 -0.17 0.15 -0.04 1.64 1.60 3if5A1 LEU 312 HG 0.01 -0.05 -0.31 -0.04 1.64 1.25 3if5A1 LEU 312 HD13 0.02 0.03 -0.13 -0.04 0.93 0.81 3if5A1 LEU 312 HD23 0.01 0.03 -0.07 -0.04 0.89 0.82 3if5A1 GLY 313 H 0.02 -0.05 -0.15 -0.55 8.43 7.70 3if5A1 GLY 313 HA2 0.00 0.06 0.14 -0.51 4.01 3.71 3if5A1 GLY 313 HA3 0.01 0.11 0.33 -0.51 4.01 3.96 3if5A1 GLY 314 H 0.00 0.20 0.20 -0.55 8.43 8.29 3if5A1 GLY 314 HA2 -0.01 0.06 0.44 -0.51 4.01 3.99 3if5A1 GLY 314 HA3 0.00 0.09 0.36 -0.51 4.01 3.95 3if5A1 THR 315 H 0.01 0.42 -0.29 -0.55 8.28 7.87 3if5A1 THR 315 HA 0.02 0.17 0.35 -0.75 4.39 4.18 3if5A1 THR 315 HB 0.02 0.00 -0.03 -0.04 4.32 4.28 3if5A1 THR 315 HG23 0.03 -0.01 -0.02 -0.04 1.22 1.18 3if5A1 ALA 316 H 0.00 0.31 -0.64 -0.55 8.40 7.52 3if5A1 ALA 316 HA 0.01 0.18 0.31 -0.75 4.34 4.09 3if5A1 ALA 316 HB3 -0.01 -0.03 0.03 -0.04 1.41 1.35 3if5A1 VAL 317 H 0.01 0.43 -0.63 -0.55 8.24 7.50 3if5A1 VAL 317 HA -0.01 0.10 0.78 -0.75 4.13 4.25 3if5A1 VAL 317 HB 0.01 0.15 0.13 -0.04 2.12 2.38 3if5A1 VAL 317 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.73 3if5A1 VAL 317 HG23 -0.02 -0.03 -0.16 -0.04 0.95 0.70 3if5A1 ARG 318 H 0.04 0.37 0.19 -0.55 8.46 8.51 3if5A1 ARG 318 HA 0.13 0.05 0.35 -0.75 4.34 4.11 3if5A1 ARG 318 HB2 0.12 -0.02 -0.21 -0.04 1.90 1.74 3if5A1 ARG 318 HB3 0.16 -0.05 -0.04 -0.04 1.80 1.84 3if5A1 ARG 318 HG2 0.46 -0.02 -0.12 -0.04 1.67 1.95 3if5A1 ARG 318 HG3 0.16 0.00 -0.02 -0.04 1.67 1.78 3if5A1 ARG 318 HD2 0.16 0.02 -0.10 -0.04 3.22 3.26 3if5A1 ARG 318 HD3 0.34 -0.05 -0.08 -0.04 3.22 3.39 3if5A1 PHE 319 H -0.07 0.27 0.02 -0.55 8.34 8.01 3if5A1 PHE 319 HA 0.02 0.08 0.28 -0.75 4.62 4.25 3if5A1 PHE 319 HB2 -0.01 -0.00 0.05 -0.04 3.15 3.15 3if5A1 PHE 319 HB3 -0.01 0.31 0.17 -0.04 3.06 3.48 3if5A1 PHE 319 HD2 -0.03 0.02 -0.43 -0.04 7.28 6.80 3if5A1 PHE 319 HE2 -0.25 -0.01 -0.09 -0.04 7.38 6.99 3if5A1 PHE 319 HZ -1.01 -0.02 -0.06 -0.04 7.32 6.19 3if5A1 VAL 320 H 0.15 0.23 0.15 -0.55 8.24 8.22 3if5A1 VAL 320 HA 0.00 0.27 1.04 -0.75 4.13 4.69 3if5A1 VAL 320 HB 0.06 -0.00 0.13 -0.04 2.12 2.26 3if5A1 VAL 320 HG13 0.03 0.00 -0.14 -0.04 0.97 0.82 3if5A1 VAL 320 HG23 0.02 0.00 -0.09 -0.04 0.95 0.84 3if5A1 GLU 321 H 0.16 0.77 0.34 -0.55 8.60 9.32 3if5A1 GLU 321 HA 0.16 0.22 1.07 -0.75 4.29 4.99 3if5A1 GLU 321 HB2 0.30 -0.07 0.23 -0.04 2.09 2.51 3if5A1 GLU 321 HB3 0.15 0.01 -0.02 -0.04 1.99 2.08 3if5A1 GLU 321 HG2 0.65 -0.01 -0.31 -0.04 2.34 2.63 3if5A1 GLU 321 HG3 0.36 -0.02 -0.07 -0.04 2.34 2.57 3if5A1 ARG 322 H 0.11 0.25 0.06 -0.55 8.46 8.32 3if5A1 ARG 322 HA 0.12 0.12 0.73 -0.75 4.34 4.56 3if5A1 ARG 322 HB2 0.06 0.00 0.03 -0.04 1.90 1.94 3if5A1 ARG 322 HB3 0.06 -0.00 0.19 -0.04 1.80 2.01 3if5A1 ARG 322 HG2 0.04 0.00 -0.02 -0.04 1.67 1.65 3if5A1 ARG 322 HG3 0.05 0.02 -0.20 -0.04 1.67 1.51 3if5A1 ARG 322 HD2 0.05 -0.00 -0.25 -0.04 3.22 2.98 3if5A1 ARG 322 HD3 0.03 -0.03 -0.12 -0.04 3.22 3.06 3if5A1 GLU 323 H 0.30 0.38 0.17 -0.55 8.60 8.91 3if5A1 GLU 323 HA 0.10 0.04 0.41 -0.75 4.29 4.09 3if5A1 GLU 323 HB2 0.43 0.01 0.10 -0.04 2.09 2.59 3if5A1 GLU 323 HB3 0.33 -0.12 0.19 -0.04 1.99 2.34 3if5A1 GLU 323 HG2 0.10 0.02 -0.16 -0.04 2.34 2.26 3if5A1 GLU 323 HG3 0.05 0.00 0.02 -0.04 2.34 2.37 3if5A1 GLY 324 H 0.11 0.06 -0.02 -0.55 8.43 8.04 3if5A1 GLY 324 HA2 0.05 0.21 0.55 -0.51 4.01 4.30 3if5A1 GLY 324 HA3 0.05 -0.04 0.37 -0.51 4.01 3.89 3if5A1 ASP 325 H 0.04 0.10 0.19 -0.55 8.40 8.17 3if5A1 ASP 325 HA 0.01 0.29 0.76 -0.75 4.63 4.93 3if5A1 ASP 325 HB2 -0.00 0.04 0.15 -0.04 2.71 2.86 3if5A1 ASP 325 HB3 0.01 0.02 0.09 -0.04 2.70 2.78 3if5A1 ARG 326 H 0.03 -0.11 0.06 -0.55 8.46 7.88 3if5A1 ARG 326 HA -0.08 0.26 1.16 -0.75 4.34 4.92 3if5A1 ARG 326 HB2 -0.33 0.12 -0.02 -0.04 1.90 1.64 3if5A1 ARG 326 HB3 -0.12 -0.01 -0.00 -0.04 1.80 1.63 3if5A1 ARG 326 HG2 0.01 -0.09 0.04 -0.04 1.67 1.58 3if5A1 ARG 326 HG3 0.05 -0.10 0.07 -0.04 1.67 1.65 3if5A1 ARG 326 HD2 0.12 -0.01 -0.04 -0.04 3.22 3.24 3if5A1 ARG 326 HD3 -0.50 0.03 -0.11 -0.04 3.22 2.59 3if5A1 VAL 327 H -0.15 0.61 0.41 -0.55 8.24 8.56 3if5A1 VAL 327 HA 0.05 0.23 1.04 -0.75 4.13 4.70 3if5A1 VAL 327 HB -0.06 -0.04 0.07 -0.04 2.12 2.05 3if5A1 VAL 327 HG13 0.02 0.00 -0.24 -0.04 0.97 0.71 3if5A1 VAL 327 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.79 3if5A1 PHE 328 H 0.29 0.74 0.40 -0.55 8.34 9.21 3if5A1 PHE 328 HA -0.02 0.15 1.05 -0.75 4.62 5.03 3if5A1 PHE 328 HB2 0.11 -0.04 0.26 -0.04 3.15 3.44 3if5A1 PHE 328 HB3 0.16 0.01 0.05 -0.04 3.06 3.23 3if5A1 PHE 328 HD2 0.07 0.11 0.05 -0.04 7.28 7.47 3if5A1 PHE 328 HE2 0.04 -0.04 -0.03 -0.04 7.38 7.31 3if5A1 PHE 328 HZ 0.03 -0.01 -0.05 -0.04 7.32 7.25 3if5A1 LEU 329 H -0.07 0.71 0.34 -0.55 8.37 8.80 3if5A1 LEU 329 HA -0.08 0.24 1.11 -0.75 4.35 4.87 3if5A1 LEU 329 HB2 -0.06 -0.01 -0.11 -0.04 1.64 1.42 3if5A1 LEU 329 HB3 -0.09 -0.05 0.14 -0.04 1.64 1.61 3if5A1 LEU 329 HG -0.07 -0.03 -0.21 -0.04 1.64 1.29 3if5A1 LEU 329 HD13 -0.04 0.03 -0.07 -0.04 0.93 0.81 3if5A1 LEU 329 HD23 -0.05 0.00 -0.12 -0.04 0.89 0.68 3if5A1 HIS 330 H -0.28 0.60 0.30 -0.55 8.41 8.49 3if5A1 HIS 330 HA -0.16 0.14 1.15 -0.75 4.63 5.00 3if5A1 HIS 330 HB2 -1.14 0.03 0.18 -0.04 3.26 2.29 3if5A1 HIS 330 HB3 -0.17 0.04 0.04 -0.04 3.20 3.08 3if5A1 HIS 330 HD2 0.07 -0.02 0.02 -0.04 6.97 6.99 3if5A1 HIS 330 HE1 0.11 -0.01 -0.07 -0.04 7.75 7.73 3if5A1 LEU 331 H -0.05 0.60 0.40 -0.55 8.37 8.77 3if5A1 LEU 331 HA -0.00 0.29 1.10 -0.75 4.35 4.98 3if5A1 LEU 331 HB2 -0.03 -0.05 0.06 -0.04 1.64 1.59 3if5A1 LEU 331 HB3 -0.02 0.03 0.12 -0.04 1.64 1.74 3if5A1 LEU 331 HG -0.07 -0.01 -0.18 -0.04 1.64 1.35 3if5A1 LEU 331 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.71 3if5A1 LEU 331 HD23 -0.04 0.02 -0.19 -0.04 0.89 0.64 3if5A1 GLN 332 H 0.01 0.54 0.28 -0.55 8.47 8.76 3if5A1 GLN 332 HA 0.03 0.08 0.01 -0.75 4.36 3.72 3if5A1 GLN 332 HB2 0.04 0.02 0.08 -0.04 2.15 2.25 3if5A1 GLN 332 HB3 0.07 0.02 -0.32 -0.04 2.02 1.74 3if5A1 GLN 332 HG2 0.04 0.05 -0.18 -0.04 2.40 2.28 3if5A1 GLN 332 HG3 0.03 -0.06 -0.34 -0.04 2.39 1.98 3if5A1 GLN 332 HE21 0.06 -0.03 -0.04 -0.04 6.97 6.92 3if5A1 GLN 332 HE22 0.05 0.48 -0.13 -0.04 7.69 8.04 3if5A1 GLY 333 H 0.03 0.36 0.23 -0.55 8.43 8.50 3if5A1 GLY 333 HA2 0.02 0.09 0.37 -0.51 4.01 3.98 3if5A1 GLY 333 HA3 0.02 0.09 0.46 -0.51 4.01 4.07 3if5A1 VAL 334 H 0.02 0.17 0.15 -0.55 8.24 8.03 3if5A1 VAL 334 HA 0.01 0.17 0.75 -0.75 4.13 4.31 3if5A1 VAL 334 HB 0.02 -0.04 0.23 -0.04 2.12 2.29 3if5A1 VAL 334 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 3if5A1 VAL 334 HG23 0.02 0.03 -0.01 -0.04 0.95 0.95 3if5A1 ILE 335 H 0.01 0.62 0.23 -0.55 8.25 8.56 3if5A1 ILE 335 HA 0.00 -0.01 0.77 -0.75 4.18 4.19 3if5A1 ILE 335 HB -0.00 0.06 0.21 -0.04 1.89 2.12 3if5A1 ILE 335 HG12 -0.01 -0.03 -0.08 -0.04 1.49 1.33 3if5A1 ILE 335 HG13 0.00 0.14 -0.17 -0.04 1.21 1.14 3if5A1 ILE 335 HG23 -0.02 -0.05 -0.12 -0.04 0.93 0.69 3if5A1 ILE 335 HD13 -0.01 0.00 -0.05 -0.04 0.88 0.77 3if5A1 ARG 336 H 0.02 0.06 0.25 -0.55 8.46 8.24 3if5A1 ARG 336 HA 0.04 0.08 0.80 -0.75 4.34 4.50 3if5A1 ARG 336 HB2 0.07 -0.05 0.14 -0.04 1.90 2.01 3if5A1 ARG 336 HB3 0.07 -0.02 0.21 -0.04 1.80 2.02 3if5A1 ARG 336 HG2 0.03 0.03 -0.39 -0.04 1.67 1.30 3if5A1 ARG 336 HG3 0.03 0.17 -0.14 -0.04 1.67 1.70 3if5A1 ARG 336 HD2 0.03 0.12 -0.03 -0.04 3.22 3.30 3if5A1 ARG 336 HD3 0.04 0.02 0.03 -0.04 3.22 3.27 3if5A1 PHE 337 H 0.19 0.22 0.14 -0.55 8.34 8.34 3if5A1 PHE 337 HA -0.00 0.10 0.31 -0.75 4.62 4.28 3if5A1 PHE 337 HB2 0.00 0.03 0.13 -0.04 3.15 3.27 3if5A1 PHE 337 HB3 0.00 -0.02 0.16 -0.04 3.06 3.16 3if5A1 PHE 337 HD2 0.00 -0.02 -0.08 -0.04 7.28 7.13 3if5A1 PHE 337 HE2 0.00 0.05 -0.05 -0.04 7.38 7.34 3if5A1 PHE 337 HZ 0.00 0.06 -0.04 -0.04 7.32 7.30 3if5A1 GLY 338 H 0.19 0.11 -0.07 -0.55 8.43 8.11 3if5A1 GLY 338 HA2 0.00 0.13 0.33 -0.51 4.01 3.97 3if5A1 GLY 338 HA3 0.06 0.03 0.31 -0.51 4.01 3.89 3if5A1 GLY 339 H -0.02 -0.01 -0.16 -0.55 8.43 7.69 3if5A1 GLY 339 HA2 -0.04 0.37 0.58 -0.51 4.01 4.41 3if5A1 GLY 339 HA3 -0.03 0.04 0.33 -0.51 4.01 3.84 3if5A1 ALA 340 H -0.09 0.54 -0.00 -0.55 8.40 8.30 3if5A1 ALA 340 HA -0.08 0.04 0.33 -0.75 4.34 3.87 3if5A1 ALA 340 HB3 -0.10 -0.00 0.03 -0.04 1.41 1.29 3if5A1 GLU 341 H -0.39 0.73 -0.11 -0.55 8.60 8.28 3if5A1 GLU 341 HA -0.24 0.03 0.36 -0.75 4.29 3.69 3if5A1 GLU 341 HB2 -0.98 -0.01 0.06 -0.04 2.09 1.12 3if5A1 GLU 341 HB3 -0.38 0.09 0.04 -0.04 1.99 1.69 3if5A1 GLU 341 HG2 -0.17 -0.01 0.02 -0.04 2.34 2.14 3if5A1 GLU 341 HG3 -0.19 -0.02 -0.04 -0.04 2.34 2.06 3if5A1 ALA 342 H -0.13 0.29 -0.44 -0.55 8.40 7.58 3if5A1 ALA 342 HA -0.06 0.02 0.41 -0.75 4.34 3.97 3if5A1 ALA 342 HB3 -0.04 0.04 0.03 -0.04 1.41 1.40 3if5A1 VAL 343 H -0.07 0.51 -0.10 -0.55 8.24 8.03 3if5A1 VAL 343 HA -0.04 0.04 0.36 -0.75 4.13 3.74 3if5A1 VAL 343 HB -0.06 0.08 0.05 -0.04 2.12 2.16 3if5A1 VAL 343 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.74 3if5A1 VAL 343 HG23 -0.04 0.06 -0.14 -0.04 0.95 0.79 3if5A1 LEU 344 H -0.08 0.59 -0.20 -0.55 8.37 8.14 3if5A1 LEU 344 HA -0.04 0.01 0.43 -0.75 4.35 4.00 3if5A1 LEU 344 HB2 -0.08 0.15 0.14 -0.04 1.64 1.81 3if5A1 LEU 344 HB3 -0.04 -0.03 -0.00 -0.04 1.64 1.52 3if5A1 LEU 344 HG -0.07 0.09 -0.08 -0.04 1.64 1.53 3if5A1 LEU 344 HD13 -0.07 -0.04 -0.09 -0.04 0.93 0.70 3if5A1 LEU 344 HD23 -0.04 0.05 -0.02 -0.04 0.89 0.85 3if5A1 ASP 345 H -0.05 0.39 -0.29 -0.55 8.40 7.90 3if5A1 ASP 345 HA -0.02 0.01 0.37 -0.75 4.63 4.23 3if5A1 ASP 345 HB2 -0.03 -0.00 0.11 -0.04 2.71 2.74 3if5A1 ASP 345 HB3 -0.03 0.17 0.17 -0.04 2.70 2.97 3if5A1 ALA 346 H -0.03 0.40 -0.26 -0.55 8.40 7.97 3if5A1 ALA 346 HA -0.01 0.02 0.35 -0.75 4.34 3.95 3if5A1 ALA 346 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 3if5A1 LEU 347 H -0.03 0.45 -0.18 -0.55 8.37 8.07 3if5A1 LEU 347 HA -0.02 0.00 0.33 -0.75 4.35 3.91 3if5A1 LEU 347 HB2 -0.03 0.07 0.12 -0.04 1.64 1.76 3if5A1 LEU 347 HB3 -0.03 0.01 -0.03 -0.04 1.64 1.54 3if5A1 LEU 347 HG -0.04 0.21 0.02 -0.04 1.64 1.79 3if5A1 LEU 347 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.74 3if5A1 LEU 347 HD23 -0.04 -0.02 -0.11 -0.04 0.89 0.68 3if5A1 THR 348 H -0.02 0.53 -0.15 -0.55 8.28 8.09 3if5A1 THR 348 HA -0.01 0.03 0.39 -0.75 4.39 4.04 3if5A1 THR 348 HB -0.01 0.08 0.09 -0.04 4.32 4.44 3if5A1 THR 348 HG23 -0.01 -0.03 -0.03 -0.04 1.22 1.11 3if5A1 ASP 349 H -0.01 0.42 -0.39 -0.55 8.40 7.87 3if5A1 ASP 349 HA -0.00 -0.03 0.35 -0.75 4.63 4.19 3if5A1 ASP 349 HB2 -0.00 0.12 0.12 -0.04 2.71 2.90 3if5A1 ASP 349 HB3 0.00 -0.11 0.13 -0.04 2.70 2.68 3if5A1 LEU 350 H -0.01 0.40 -0.91 -0.55 8.37 7.30 3if5A1 LEU 350 HA -0.00 0.04 0.74 -0.75 4.35 4.37 3if5A1 LEU 350 HB2 -0.01 0.15 -0.01 -0.04 1.64 1.73 3if5A1 LEU 350 HB3 -0.01 -0.04 -0.13 -0.04 1.64 1.42 3if5A1 LEU 350 HG -0.01 0.22 -0.06 -0.04 1.64 1.74 3if5A1 LEU 350 HD13 -0.02 -0.04 -0.10 -0.04 0.93 0.73 3if5A1 LEU 350 HD23 0.00 -0.02 -0.12 -0.04 0.89 0.70 3if5A1 ARG 351 H -0.00 0.12 0.04 -0.55 8.46 8.06 3if5A1 ARG 351 HA -0.00 0.11 0.63 -0.75 4.34 4.32 3if5A1 ARG 351 HB2 -0.00 0.01 0.27 -0.04 1.90 2.14 3if5A1 ARG 351 HB3 -0.00 0.01 0.14 -0.04 1.80 1.91 3if5A1 ARG 351 HG2 0.00 0.00 0.05 -0.04 1.67 1.68 3if5A1 ARG 351 HG3 0.00 -0.04 0.05 -0.04 1.67 1.65 3if5A1 ARG 351 HD2 -0.00 -0.05 -0.01 -0.04 3.22 3.12 3if5A1 ARG 351 HD3 -0.00 0.09 -0.09 -0.04 3.22 3.17 3if5A1 THR 352 H -0.01 0.28 0.07 -0.55 8.28 8.07 3if5A1 THR 352 HA -0.01 0.24 0.76 -0.75 4.39 4.62 3if5A1 THR 352 HB -0.02 0.05 0.12 -0.04 4.32 4.44 3if5A1 THR 352 HG23 -0.02 0.00 -0.43 -0.04 1.22 0.73 3if5A1 GLY 353 H -0.01 0.24 -0.10 -0.55 8.43 8.02 3if5A1 GLY 353 HA2 -0.01 0.18 0.32 -0.51 4.01 3.99 3if5A1 GLY 353 HA3 -0.01 0.08 0.22 -0.51 4.01 3.79 3if5A1 ILE 404 HA -0.01 0.06 0.29 -0.75 4.18 3.76 3if5A1 ILE 404 HB -0.02 0.08 0.03 -0.04 1.89 1.95 3if5A1 ILE 404 HG12 -0.00 -0.04 -0.09 -0.04 1.49 1.31 3if5A1 ILE 404 HG13 -0.00 0.02 0.04 -0.04 1.21 1.23 3if5A1 ILE 404 HG23 -0.03 -0.04 -0.20 -0.04 0.93 0.61 3if5A1 ILE 404 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.74 3if5A1 ARG 405 H -0.03 0.56 0.39 -0.55 8.46 8.82 3if5A1 ARG 405 HA -0.02 0.30 1.05 -0.75 4.34 4.92 3if5A1 ARG 405 HB2 -0.02 -0.03 0.18 -0.04 1.90 1.99 3if5A1 ARG 405 HB3 -0.01 0.04 0.01 -0.04 1.80 1.80 3if5A1 ARG 405 HG2 -0.02 0.16 0.09 -0.04 1.67 1.85 3if5A1 ARG 405 HG3 -0.02 -0.07 -0.11 -0.04 1.67 1.42 3if5A1 ARG 405 HD2 -0.01 0.03 0.05 -0.04 3.22 3.25 3if5A1 ARG 405 HD3 -0.01 -0.09 -0.00 -0.04 3.22 3.08 3if5A1 THR 406 H -0.06 0.21 0.26 -0.55 8.28 8.14 3if5A1 THR 406 HA -0.06 0.25 0.81 -0.75 4.39 4.63 3if5A1 THR 406 HB -0.09 -0.13 -0.01 -0.04 4.32 4.05 3if5A1 THR 406 HG23 -0.11 -0.01 -0.21 -0.04 1.22 0.84 3if5A1 VAL 407 H -0.09 1.00 0.42 -0.55 8.24 9.02 3if5A1 VAL 407 HA -0.16 0.21 1.10 -0.75 4.13 4.52 3if5A1 VAL 407 HB -0.07 -0.01 0.05 -0.04 2.12 2.05 3if5A1 VAL 407 HG13 -0.08 -0.02 -0.21 -0.04 0.97 0.62 3if5A1 VAL 407 HG23 -0.06 0.01 -0.19 -0.04 0.95 0.67 3if5A1 VAL 408 H -0.24 0.60 0.36 -0.55 8.24 8.42 3if5A1 VAL 408 HA -0.13 0.29 1.17 -0.75 4.13 4.71 3if5A1 VAL 408 HB -0.30 -0.06 0.22 -0.04 2.12 1.94 3if5A1 VAL 408 HG13 -0.05 0.00 -0.09 -0.04 0.97 0.79 3if5A1 VAL 408 HG23 -0.29 0.00 -0.15 -0.04 0.95 0.48 3if5A1 LEU 409 H -0.09 0.44 0.21 -0.55 8.37 8.39 3if5A1 LEU 409 HA -0.12 0.25 0.89 -0.75 4.35 4.61 3if5A1 LEU 409 HB2 -0.07 -0.08 0.12 -0.04 1.64 1.56 3if5A1 LEU 409 HB3 -0.07 -0.00 -0.08 -0.04 1.64 1.44 3if5A1 LEU 409 HG -0.07 -0.00 -0.18 -0.04 1.64 1.35 3if5A1 LEU 409 HD13 -0.05 -0.00 -0.12 -0.04 0.93 0.71 3if5A1 LEU 409 HD23 -0.07 0.03 -0.09 -0.04 0.89 0.71 3if5A1 ASN 410 H -0.26 0.87 0.44 -0.55 8.53 9.04 3if5A1 ASN 410 HA -0.15 0.23 0.99 -0.75 4.76 5.08 3if5A1 ASN 410 HB2 -0.69 0.03 0.05 -0.04 2.88 2.23 3if5A1 ASN 410 HB3 -0.86 -0.04 0.30 -0.04 2.79 2.15 3if5A1 ASN 410 HD21 0.08 0.01 0.03 -0.04 7.03 7.11 3if5A1 ASN 410 HD22 -0.10 0.03 0.01 -0.04 7.74 7.64 3if5A1 LEU 411 H -0.06 0.59 0.27 -0.55 8.37 8.62 3if5A1 LEU 411 HA -0.03 0.17 0.85 -0.75 4.35 4.58 3if5A1 LEU 411 HB2 -0.02 -0.00 0.04 -0.04 1.64 1.62 3if5A1 LEU 411 HB3 -0.02 0.01 0.09 -0.04 1.64 1.69 3if5A1 LEU 411 HG -0.05 0.10 -0.26 -0.04 1.64 1.39 3if5A1 LEU 411 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.72 3if5A1 LEU 411 HD23 -0.05 0.02 -0.32 -0.04 0.89 0.50 3if5A1 ALA 412 H -0.01 0.08 -0.09 -0.55 8.40 7.83 3if5A1 ALA 412 HA 0.02 0.08 0.47 -0.75 4.34 4.15 3if5A1 ALA 412 HB3 0.05 0.01 0.09 -0.04 1.41 1.52 3if5A1 ARG 413 H 0.06 0.11 -0.11 -0.55 8.46 7.96 3if5A1 ARG 413 HA 0.05 0.13 0.57 -0.75 4.34 4.33 3if5A1 ARG 413 HB2 0.08 0.44 0.20 -0.04 1.90 2.58 3if5A1 ARG 413 HB3 0.07 -0.10 0.17 -0.04 1.80 1.90 3if5A1 ARG 413 HG2 0.13 -0.11 -0.01 -0.04 1.67 1.63 3if5A1 ARG 413 HG3 0.15 0.00 -0.01 -0.04 1.67 1.78 3if5A1 ARG 413 HD2 0.06 -0.00 0.03 -0.04 3.22 3.27 3if5A1 ARG 413 HD3 0.06 0.05 -0.02 -0.04 3.22 3.27 3if5A1 VAL 414 H 0.02 0.19 -0.57 -0.55 8.24 7.33 3if5A1 VAL 414 HA 0.02 -0.07 0.55 -0.75 4.13 3.87 3if5A1 VAL 414 HB 0.00 0.17 0.04 -0.04 2.12 2.29 3if5A1 VAL 414 HG13 0.00 0.00 -0.16 -0.04 0.97 0.77 3if5A1 VAL 414 HG23 -0.00 -0.01 -0.24 -0.04 0.95 0.66 3if5A1 ASP 415 H 0.02 0.32 0.22 -0.55 8.40 8.41 3if5A1 ASP 415 HA 0.01 0.17 0.60 -0.75 4.63 4.67 3if5A1 ASP 415 HB2 0.02 -0.07 -0.08 -0.04 2.71 2.53 3if5A1 ASP 415 HB3 0.02 0.03 0.01 -0.04 2.70 2.71 3if5A1 ARG 416 H 0.01 0.30 0.18 -0.55 8.46 8.40 3if5A1 ARG 416 HA 0.01 0.13 0.26 -0.75 4.34 3.98 3if5A1 ARG 416 HB2 0.01 -0.03 0.18 -0.04 1.90 2.02 3if5A1 ARG 416 HB3 0.01 0.35 0.02 -0.04 1.80 2.14 3if5A1 ARG 416 HG2 0.01 -0.12 -0.19 -0.04 1.67 1.33 3if5A1 ARG 416 HG3 0.01 -0.09 -0.29 -0.04 1.67 1.27 3if5A1 ARG 416 HD2 0.01 0.03 -0.05 -0.04 3.22 3.18 3if5A1 ARG 416 HD3 0.02 0.09 -0.10 -0.04 3.22 3.18 3if5A1 ILE 417 H 0.01 0.36 0.16 -0.55 8.25 8.22 3if5A1 ILE 417 HA 0.01 0.22 0.76 -0.75 4.18 4.41 3if5A1 ILE 417 HB -0.00 0.04 -0.26 -0.04 1.89 1.63 3if5A1 ILE 417 HG12 0.00 -0.02 -0.06 -0.04 1.49 1.36 3if5A1 ILE 417 HG13 0.00 0.11 0.13 -0.04 1.21 1.42 3if5A1 ILE 417 HG23 0.00 -0.00 -0.12 -0.04 0.93 0.77 3if5A1 ILE 417 HD13 -0.01 0.01 -0.30 -0.04 0.88 0.54 3if5A1 ASP 418 H 0.02 0.27 0.27 -0.55 8.40 8.42 3if5A1 ASP 418 HA 0.01 0.28 0.78 -0.75 4.63 4.95 3if5A1 ASP 418 HB2 0.02 -0.02 0.23 -0.04 2.71 2.90 3if5A1 ASP 418 HB3 0.02 0.14 0.12 -0.04 2.70 2.94 3if5A1 ASP 419 H 0.01 0.21 0.21 -0.55 8.40 8.29 3if5A1 ASP 419 HA 0.01 0.16 0.42 -0.75 4.63 4.47 3if5A1 ASP 419 HB2 0.01 -0.05 0.17 -0.04 2.71 2.80 3if5A1 ASP 419 HB3 0.01 0.05 0.03 -0.04 2.70 2.74 3if5A1 VAL 420 H 0.03 0.05 -0.22 -0.55 8.24 7.54 3if5A1 VAL 420 HA 0.04 0.14 0.40 -0.75 4.13 3.96 3if5A1 VAL 420 HB 0.08 -0.11 0.06 -0.04 2.12 2.10 3if5A1 VAL 420 HG13 0.18 0.02 -0.09 -0.04 0.97 1.03 3if5A1 VAL 420 HG23 0.04 0.02 0.05 -0.04 0.95 1.02 3if5A1 GLY 421 H 0.03 0.12 -0.22 -0.55 8.43 7.81 3if5A1 GLY 421 HA2 -0.00 0.02 0.34 -0.51 4.01 3.86 3if5A1 GLY 421 HA3 0.00 0.12 0.19 -0.51 4.01 3.82 3if5A1 ARG 422 H 0.01 0.54 -0.13 -0.55 8.46 8.32 3if5A1 ARG 422 HA -0.01 0.03 0.37 -0.75 4.34 3.98 3if5A1 ARG 422 HB2 0.00 -0.04 0.12 -0.04 1.90 1.94 3if5A1 ARG 422 HB3 -0.00 0.11 -0.01 -0.04 1.80 1.86 3if5A1 ARG 422 HG2 -0.00 0.06 -0.02 -0.04 1.67 1.66 3if5A1 ARG 422 HG3 0.00 -0.01 -0.17 -0.04 1.67 1.46 3if5A1 ARG 422 HD2 0.00 -0.16 -0.05 -0.04 3.22 2.97 3if5A1 ARG 422 HD3 0.00 0.22 0.01 -0.04 3.22 3.41 3if5A1 ARG 423 H 0.01 0.56 -0.07 -0.55 8.46 8.40 3if5A1 ARG 423 HA 0.00 0.04 0.37 -0.75 4.34 4.00 3if5A1 ARG 423 HB2 0.02 0.03 0.13 -0.04 1.90 2.03 3if5A1 ARG 423 HB3 0.01 -0.02 0.02 -0.04 1.80 1.77 3if5A1 ARG 423 HG2 0.00 -0.04 0.05 -0.04 1.67 1.64 3if5A1 ARG 423 HG3 0.01 0.35 0.16 -0.04 1.67 2.15 3if5A1 ARG 423 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 3if5A1 ARG 423 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 3if5A1 LEU 424 H 0.01 0.43 -0.27 -0.55 8.37 7.99 3if5A1 LEU 424 HA -0.00 0.05 0.39 -0.75 4.35 4.03 3if5A1 LEU 424 HB2 -0.02 0.05 0.14 -0.04 1.64 1.78 3if5A1 LEU 424 HB3 -0.05 -0.02 -0.10 -0.04 1.64 1.44 3if5A1 LEU 424 HG 0.05 0.11 0.07 -0.04 1.64 1.82 3if5A1 LEU 424 HD13 -0.04 -0.04 -0.08 -0.04 0.93 0.73 3if5A1 LEU 424 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.85 3if5A1 ILE 425 H -0.02 0.67 -0.09 -0.55 8.25 8.26 3if5A1 ILE 425 HA -0.03 0.03 0.44 -0.75 4.18 3.86 3if5A1 ILE 425 HB -0.02 0.15 0.14 -0.04 1.89 2.12 3if5A1 ILE 425 HG12 -0.04 -0.01 -0.03 -0.04 1.49 1.36 3if5A1 ILE 425 HG13 -0.04 -0.05 0.03 -0.04 1.21 1.10 3if5A1 ILE 425 HG23 -0.03 -0.01 -0.20 -0.04 0.93 0.65 3if5A1 ILE 425 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.70 3if5A1 ALA 426 H -0.01 0.84 -0.09 -0.55 8.40 8.59 3if5A1 ALA 426 HA -0.02 -0.02 0.38 -0.75 4.34 3.93 3if5A1 ALA 426 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 3if5A1 GLU 427 H -0.01 0.44 -0.40 -0.55 8.60 8.09 3if5A1 GLU 427 HA -0.01 0.00 0.49 -0.75 4.29 4.02 3if5A1 GLU 427 HB2 -0.00 0.02 0.11 -0.04 2.09 2.17 3if5A1 GLU 427 HB3 -0.01 0.19 0.18 -0.04 1.99 2.31 3if5A1 GLU 427 HG2 -0.00 -0.03 -0.02 -0.04 2.34 2.25 3if5A1 GLU 427 HG3 -0.01 0.00 -0.22 -0.04 2.34 2.07 3if5A1 GLY 428 H -0.02 0.41 -0.16 -0.55 8.43 8.12 3if5A1 GLY 428 HA2 -0.02 0.03 0.41 -0.51 4.01 3.92 3if5A1 GLY 428 HA3 -0.03 0.05 0.29 -0.51 4.01 3.81 3if5A1 VAL 429 H -0.02 0.36 -0.44 -0.55 8.24 7.59 3if5A1 VAL 429 HA -0.03 0.06 0.47 -0.75 4.13 3.87 3if5A1 VAL 429 HB -0.02 0.16 0.13 -0.04 2.12 2.35 3if5A1 VAL 429 HG13 -0.03 -0.02 -0.10 -0.04 0.97 0.78 3if5A1 VAL 429 HG23 -0.03 0.07 -0.05 -0.04 0.95 0.90 3if5A1 ARG 430 H -0.02 0.44 -0.05 -0.55 8.46 8.28 3if5A1 ARG 430 HA -0.02 0.01 0.40 -0.75 4.34 3.98 3if5A1 ARG 430 HB2 -0.01 0.01 0.16 -0.04 1.90 2.02 3if5A1 ARG 430 HB3 -0.01 0.13 0.22 -0.04 1.80 2.10 3if5A1 ARG 430 HG2 -0.01 -0.01 -0.17 -0.04 1.67 1.44 3if5A1 ARG 430 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.61 3if5A1 ARG 430 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 3if5A1 ARG 430 HD3 -0.01 0.05 -0.01 -0.04 3.22 3.21 3if5A1 ARG 431 H -0.02 0.52 -0.20 -0.55 8.46 8.21 3if5A1 ARG 431 HA -0.01 0.01 0.38 -0.75 4.34 3.96 3if5A1 ARG 431 HB2 -0.02 0.08 0.05 -0.04 1.90 1.97 3if5A1 ARG 431 HB3 -0.01 -0.01 -0.02 -0.04 1.80 1.72 3if5A1 ARG 431 HG2 -0.01 -0.07 0.00 -0.04 1.67 1.55 3if5A1 ARG 431 HG3 -0.01 0.32 0.08 -0.04 1.67 2.02 3if5A1 ARG 431 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.10 3if5A1 ARG 431 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.14 3if5A1 LEU 432 H -0.02 0.37 -0.32 -0.55 8.37 7.86 3if5A1 LEU 432 HA -0.02 0.08 0.39 -0.75 4.35 4.04 3if5A1 LEU 432 HB2 -0.03 0.08 0.20 -0.04 1.64 1.85 3if5A1 LEU 432 HB3 -0.03 -0.03 -0.14 -0.04 1.64 1.40 3if5A1 LEU 432 HG -0.03 0.05 0.01 -0.04 1.64 1.63 3if5A1 LEU 432 HD13 -0.04 -0.04 -0.10 -0.04 0.93 0.71 3if5A1 LEU 432 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.77 3if5A1 GLN 433 H -0.02 0.56 -0.10 -0.55 8.47 8.36 3if5A1 GLN 433 HA -0.02 0.42 0.51 -0.75 4.36 4.51 3if5A1 GLN 433 HB2 -0.02 0.10 0.17 -0.04 2.15 2.36 3if5A1 GLN 433 HB3 -0.02 -0.09 0.08 -0.04 2.02 1.95 3if5A1 GLN 433 HG2 -0.03 -0.04 0.13 -0.04 2.40 2.42 3if5A1 GLN 433 HG3 -0.02 0.29 0.13 -0.04 2.39 2.75 3if5A1 GLN 433 HE21 -0.02 -0.05 0.04 -0.04 6.97 6.90 3if5A1 GLN 433 HE22 -0.02 -0.04 0.12 -0.04 7.69 7.70 3if5A1 ALA 434 H -0.01 0.46 -0.23 -0.55 8.40 8.07 3if5A1 ALA 434 HA -0.01 -0.02 0.45 -0.75 4.34 4.01 3if5A1 ALA 434 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 3if5A1 ASP 435 H -0.01 0.43 -0.54 -0.55 8.40 7.73 3if5A1 ASP 435 HA -0.01 0.01 0.65 -0.75 4.63 4.52 3if5A1 ASP 435 HB2 -0.02 0.14 0.21 -0.04 2.71 3.00 3if5A1 ASP 435 HB3 -0.01 0.09 0.30 -0.04 2.70 3.03 3if5A1 GLY 436 H -0.01 0.34 -0.61 -0.55 8.43 7.60 3if5A1 GLY 436 HA2 -0.01 -0.03 0.30 -0.51 4.01 3.76 3if5A1 GLY 436 HA3 -0.01 -0.01 0.45 -0.51 4.01 3.93 3if5A1 VAL 437 H -0.02 0.27 -0.12 -0.55 8.24 7.82 3if5A1 VAL 437 HA -0.02 0.21 0.84 -0.75 4.13 4.41 3if5A1 VAL 437 HB -0.03 0.12 -0.17 -0.04 2.12 2.00 3if5A1 VAL 437 HG13 -0.04 -0.05 -0.42 -0.04 0.97 0.42 3if5A1 VAL 437 HG23 -0.02 0.06 -0.17 -0.04 0.95 0.78 3if5A1 ARG 438 H -0.04 0.52 0.17 -0.55 8.46 8.56 3if5A1 ARG 438 HA -0.03 0.07 0.65 -0.75 4.34 4.28 3if5A1 ARG 438 HB2 -0.03 0.07 0.17 -0.04 1.90 2.06 3if5A1 ARG 438 HB3 -0.05 -0.00 0.36 -0.04 1.80 2.07 3if5A1 ARG 438 HG2 -0.04 -0.05 -0.29 -0.04 1.67 1.24 3if5A1 ARG 438 HG3 -0.03 0.00 0.01 -0.04 1.67 1.61 3if5A1 ARG 438 HD2 -0.03 0.03 -0.00 -0.04 3.22 3.18 3if5A1 ARG 438 HD3 -0.04 -0.05 -0.04 -0.04 3.22 3.05 3if5A1 VAL 439 H -0.04 0.21 0.19 -0.55 8.24 8.05 3if5A1 VAL 439 HA -0.06 0.34 1.17 -0.75 4.13 4.83 3if5A1 VAL 439 HB -0.04 -0.01 0.13 -0.04 2.12 2.17 3if5A1 VAL 439 HG13 -0.05 -0.04 -0.22 -0.04 0.97 0.63 3if5A1 VAL 439 HG23 -0.04 0.04 -0.25 -0.04 0.95 0.66 3if5A1 GLU 440 H -0.07 0.69 0.33 -0.55 8.60 9.00 3if5A1 GLU 440 HA -0.04 0.16 1.00 -0.75 4.29 4.66 3if5A1 GLU 440 HB2 -0.04 -0.01 -0.04 -0.04 2.09 1.95 3if5A1 GLU 440 HB3 -0.04 0.04 -0.03 -0.04 1.99 1.91 3if5A1 GLU 440 HG2 -0.08 0.11 0.00 -0.04 2.34 2.32 3if5A1 GLU 440 HG3 -0.09 -0.10 0.12 -0.04 2.34 2.24 3if5A1 VAL 441 H -0.04 0.22 0.10 -0.55 8.24 7.98 3if5A1 VAL 441 HA -0.06 0.10 0.83 -0.75 4.13 4.25 3if5A1 VAL 441 HB -0.03 -0.01 0.19 -0.04 2.12 2.23 3if5A1 VAL 441 HG13 -0.04 -0.01 -0.18 -0.04 0.97 0.70 3if5A1 VAL 441 HG23 -0.04 0.02 -0.06 -0.04 0.95 0.83 3if5A1 GLU 442 H -0.06 0.49 0.23 -0.55 8.60 8.71 3if5A1 GLU 442 HA -0.02 0.09 0.61 -0.75 4.29 4.21 3if5A1 GLU 442 HB2 -0.05 -0.03 0.23 -0.04 2.09 2.19 3if5A1 GLU 442 HB3 -0.01 -0.01 0.06 -0.04 1.99 1.99 3if5A1 GLU 442 HG2 -0.01 0.01 -0.11 -0.04 2.34 2.19 3if5A1 GLU 442 HG3 -0.04 0.06 -0.05 -0.04 2.34 2.27 3if5A1 ASP 443 H -0.02 0.35 0.06 -0.55 8.40 8.25 3if5A1 ASP 443 HA -0.02 0.11 0.78 -0.75 4.63 4.75 3if5A1 ASP 443 HB2 -0.02 0.00 -0.19 -0.04 2.71 2.45 3if5A1 ASP 443 HB3 -0.01 0.07 0.07 -0.04 2.70 2.78 3if5A1 PRO 444 HA 0.00 0.07 0.39 -0.51 4.44 4.39 3if5A1 PRO 444 HB2 0.01 0.08 0.07 -0.04 2.28 2.40 3if5A1 PRO 444 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 3if5A1 PRO 444 HG2 0.01 -0.08 0.08 -0.04 2.03 2.00 3if5A1 PRO 444 HG3 0.01 0.08 0.08 -0.04 2.03 2.17 3if5A1 PRO 444 HD2 -0.00 0.08 0.02 -0.04 3.68 3.74 3if5A1 PRO 444 HD3 0.00 0.11 -0.01 -0.04 3.65 3.71 3if5A1 GLU 445 H 0.00 0.17 -0.06 -0.55 8.60 8.17 3if5A1 GLU 445 HA 0.00 0.10 0.54 -0.75 4.29 4.18 3if5A1 GLU 445 HB2 0.00 0.04 0.14 -0.04 2.09 2.23 3if5A1 GLU 445 HB3 0.00 0.05 0.03 -0.04 1.99 2.04 3if5A1 GLU 445 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.26 3if5A1 GLU 445 HG3 0.01 -0.04 0.06 -0.04 2.34 2.33 3if5A1 ARG 446 H -0.00 0.39 0.13 -0.55 8.46 8.42 3if5A1 ARG 446 HA -0.00 -0.08 0.23 -0.75 4.34 3.74 3if5A1 ARG 446 HB2 -0.00 0.01 0.14 -0.04 1.90 2.01 3if5A1 ARG 446 HB3 -0.00 -0.05 0.05 -0.04 1.80 1.76 3if5A1 ARG 446 HG2 -0.00 0.12 0.16 -0.04 1.67 1.90 3if5A1 ARG 446 HG3 -0.00 0.01 0.18 -0.04 1.67 1.81 3if5A1 ARG 446 HD2 -0.00 0.00 0.06 -0.04 3.22 3.25 3if5A1 ARG 446 HD3 -0.00 -0.02 0.04 -0.04 3.22 3.20 3if5A1 ILE 447 H -0.01 -0.09 0.05 -0.55 8.25 7.66 3if5A1 ILE 447 HA -0.00 0.24 0.95 -0.75 4.18 4.61 3if5A1 ILE 447 HB -0.00 -0.10 -0.01 -0.04 1.89 1.73 3if5A1 ILE 447 HG12 0.00 -0.03 -0.03 -0.04 1.49 1.39 3if5A1 ILE 447 HG13 0.00 0.66 -0.01 -0.04 1.21 1.82 3if5A1 ILE 447 HG23 0.00 -0.02 -0.13 -0.04 0.93 0.74 3if5A1 ILE 447 HD13 0.00 -0.03 -0.13 -0.04 0.88 0.69 3if5A1 LEU 448 H -0.01 -0.03 -0.03 -0.55 8.37 7.76 3if5A1 LEU 448 HA -0.01 0.07 0.12 -0.75 4.35 3.78 3if5A1 LEU 448 HB2 -0.02 -0.01 0.01 -0.04 1.64 1.58 3if5A1 LEU 448 HB3 -0.01 0.04 0.01 -0.04 1.64 1.63 3if5A1 LEU 448 HG -0.01 0.01 0.01 -0.04 1.64 1.61 3if5A1 LEU 448 HD13 -0.02 -0.00 -0.08 -0.04 0.93 0.78 3if5A1 LEU 448 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82