============================================================================= 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. PHE 21 1.000 0.871 5.209 39.240 -99.200 -91.000 PHE 27 1.000 -2.767 17.637 27.800 -99.200 -91.000 PHE 29 1.000 -5.005 12.543 30.056 -99.200 -91.000 TRP 33 1.040 -2.634 8.471 19.579 -99.200 -91.000 TRP6 33 1.020 -3.047 8.450 17.254 -99.200 -91.000 TRP 36 1.040 3.037 5.235 29.556 -99.200 -91.000 TRP6 36 1.020 4.297 6.368 31.203 -99.200 -91.000 TRP 47 1.040 4.468 3.410 20.619 -99.200 -91.000 TRP6 47 1.020 3.585 1.319 19.977 -99.200 -91.000 HIS 58 0.900 -10.372 6.578 27.278 -99.200 -91.000 TYR 61 0.840 -3.832 -0.047 18.299 -99.200 -91.000 TYR 62 0.840 -0.548 -2.721 25.508 -99.200 -91.000 PHE 70 1.000 5.943 -3.242 29.839 -99.200 -91.000 TYR 96 0.840 9.959 2.275 30.633 -99.200 -91.000 TYR 97 0.840 12.078 10.367 28.016 -99.200 -91.000 TYR 107 0.840 2.062 19.972 24.410 -99.200 -91.000 TRP 108 1.040 8.022 14.025 23.596 -99.200 -91.000 TRP6 108 1.020 8.982 11.898 23.245 -99.200 -91.000 TYR 127 0.840 34.219 9.070 50.569 -99.200 -91.000 TYR 143 0.840 25.083 6.824 42.992 -99.200 -91.000 PHE 144 1.000 21.892 -0.793 41.277 -99.200 -91.000 TRP 152 1.040 28.879 21.864 43.704 -99.200 -91.000 TRP6 152 1.020 30.526 21.338 45.309 -99.200 -91.000 HIS 162 0.900 32.407 22.402 34.091 -99.200 -91.000 PHE 164 1.000 32.943 16.012 35.384 -99.200 -91.000 TYR 173 0.840 24.564 3.487 38.556 -99.200 -91.000 TRP 186 1.040 36.433 27.070 49.969 -99.200 -91.000 TRP6 186 1.020 38.503 25.960 49.771 -99.200 -91.000 HIS 197 0.900 20.804 6.344 46.420 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3if1B1 GLN 1 HA 0.01 -0.09 0.23 -0.75 4.36 3.75 3if1B1 GLN 1 HB2 0.01 -0.03 0.05 -0.04 2.15 2.14 3if1B1 GLN 1 HB3 0.01 -0.02 0.00 -0.04 2.02 1.97 3if1B1 GLN 1 HG2 0.02 -0.01 0.01 -0.04 2.40 2.38 3if1B1 GLN 1 HG3 0.02 -0.02 -0.00 -0.04 2.39 2.34 3if1B1 GLN 1 HE21 0.03 -0.01 -0.05 -0.04 6.97 6.90 3if1B1 GLN 1 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.64 3if1B1 VAL 2 H -0.07 0.05 0.10 -0.55 8.24 7.77 3if1B1 VAL 2 HA 0.02 0.19 0.62 -0.75 4.13 4.21 3if1B1 VAL 2 HB -0.65 -0.02 0.11 -0.04 2.12 1.51 3if1B1 VAL 2 HG13 -0.77 -0.02 -0.24 -0.04 0.97 -0.10 3if1B1 VAL 2 HG23 -0.49 -0.01 -0.06 -0.04 0.95 0.34 3if1B1 GLN 3 H 0.08 0.67 0.41 -0.55 8.47 9.07 3if1B1 GLN 3 HA 0.04 0.14 0.86 -0.75 4.36 4.65 3if1B1 GLN 3 HB2 0.02 0.03 0.03 -0.04 2.15 2.18 3if1B1 GLN 3 HB3 0.03 -0.03 -0.09 -0.04 2.02 1.89 3if1B1 GLN 3 HG2 0.03 -0.04 -0.03 -0.04 2.40 2.32 3if1B1 GLN 3 HG3 0.02 0.15 -0.21 -0.04 2.39 2.31 3if1B1 GLN 3 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.85 3if1B1 GLN 3 HE22 0.02 -0.01 -0.05 -0.04 7.69 7.60 3if1B1 LEU 4 H 0.08 0.28 0.09 -0.55 8.37 8.28 3if1B1 LEU 4 HA 0.09 0.29 0.82 -0.75 4.35 4.80 3if1B1 LEU 4 HB2 0.10 0.02 -0.18 -0.04 1.64 1.55 3if1B1 LEU 4 HB3 0.06 -0.10 -0.13 -0.04 1.64 1.44 3if1B1 LEU 4 HG 0.06 -0.04 -0.26 -0.04 1.64 1.35 3if1B1 LEU 4 HD13 0.30 0.01 -0.23 -0.04 0.93 0.97 3if1B1 LEU 4 HD23 0.04 0.01 -0.40 -0.04 0.89 0.50 3if1B1 GLN 5 H 0.06 0.71 0.26 -0.55 8.47 8.95 3if1B1 GLN 5 HA 0.09 0.06 1.12 -0.75 4.36 4.87 3if1B1 GLN 5 HB2 0.05 -0.00 -0.05 -0.04 2.15 2.10 3if1B1 GLN 5 HB3 0.04 -0.01 0.16 -0.04 2.02 2.18 3if1B1 GLN 5 HG2 0.03 -0.03 -0.02 -0.04 2.40 2.35 3if1B1 GLN 5 HG3 0.06 0.20 -0.14 -0.04 2.39 2.48 3if1B1 GLN 5 HE21 0.06 -0.00 0.10 -0.04 6.97 7.08 3if1B1 GLN 5 HE22 0.06 -0.00 0.06 -0.04 7.69 7.76 3if1B1 GLN 6 H 0.13 0.03 0.20 -0.55 8.47 8.28 3if1B1 GLN 6 HA 0.24 0.40 1.00 -0.75 4.36 5.24 3if1B1 GLN 6 HB2 0.20 0.01 -0.14 -0.04 2.15 2.18 3if1B1 GLN 6 HB3 0.36 0.07 0.10 -0.04 2.02 2.51 3if1B1 GLN 6 HG2 0.33 0.12 0.03 -0.04 2.40 2.83 3if1B1 GLN 6 HG3 0.08 0.03 0.01 -0.04 2.39 2.48 3if1B1 GLN 6 HE21 0.29 0.09 0.01 -0.04 6.97 7.32 3if1B1 GLN 6 HE22 0.17 -1.90 0.37 -0.04 7.69 6.29 3if1B1 SER 7 H 0.27 0.48 0.41 -0.55 8.46 9.07 3if1B1 SER 7 HA 0.10 0.05 0.42 -0.75 4.49 4.30 3if1B1 SER 7 HB2 0.05 -0.04 0.16 -0.04 3.95 4.08 3if1B1 SER 7 HB3 0.07 0.18 -0.03 -0.04 3.93 4.11 3if1B1 GLY 8 H 0.06 0.18 0.19 -0.55 8.43 8.32 3if1B1 GLY 8 HA2 0.09 0.04 0.40 -0.51 4.01 4.03 3if1B1 GLY 8 HA3 0.22 0.18 0.75 -0.51 4.01 4.65 3if1B1 GLY 9 H 0.01 -0.10 -0.15 -0.55 8.43 7.64 3if1B1 GLY 9 HA2 -0.12 0.08 0.34 -0.51 4.01 3.79 3if1B1 GLY 9 HA3 -0.06 0.06 0.20 -0.51 4.01 3.69 3if1B1 GLY 10 H -0.08 0.29 0.42 -0.55 8.43 8.52 3if1B1 GLY 10 HA2 -0.05 0.03 0.28 -0.51 4.01 3.76 3if1B1 GLY 10 HA3 -0.05 0.16 0.90 -0.51 4.01 4.52 3if1B1 LEU 11 H -0.04 0.19 0.20 -0.55 8.37 8.17 3if1B1 LEU 11 HA -0.01 0.38 0.93 -0.75 4.35 4.89 3if1B1 LEU 11 HB2 -0.04 -0.03 0.07 -0.04 1.64 1.59 3if1B1 LEU 11 HB3 0.01 -0.00 0.18 -0.04 1.64 1.78 3if1B1 LEU 11 HG 0.08 -0.05 -0.29 -0.04 1.64 1.33 3if1B1 LEU 11 HD13 0.13 0.03 -0.01 -0.04 0.93 1.04 3if1B1 LEU 11 HD23 0.19 0.04 -0.08 -0.04 0.89 1.00 3if1B1 VAL 12 H 0.01 0.64 0.40 -0.55 8.24 8.75 3if1B1 VAL 12 HA 0.00 0.16 0.71 -0.75 4.13 4.26 3if1B1 VAL 12 HB -0.02 0.02 -0.09 -0.04 2.12 1.98 3if1B1 VAL 12 HG13 -0.04 0.05 -0.11 -0.04 0.97 0.82 3if1B1 VAL 12 HG23 -0.04 -0.02 -0.29 -0.04 0.95 0.56 3if1B1 GLN 13 H 0.01 0.18 0.14 -0.55 8.47 8.25 3if1B1 GLN 13 HA 0.03 -0.10 0.63 -0.75 4.36 4.16 3if1B1 GLN 13 HB2 0.01 0.03 0.07 -0.04 2.15 2.22 3if1B1 GLN 13 HB3 0.01 0.09 0.09 -0.04 2.02 2.18 3if1B1 GLN 13 HG2 0.03 -0.04 0.02 -0.04 2.40 2.36 3if1B1 GLN 13 HG3 0.02 -0.02 0.06 -0.04 2.39 2.40 3if1B1 GLN 13 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 3if1B1 GLN 13 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 3if1B1 PRO 14 HA 0.02 0.14 0.34 -0.51 4.44 4.43 3if1B1 PRO 14 HB2 0.01 0.04 0.01 -0.04 2.28 2.30 3if1B1 PRO 14 HB3 0.02 0.00 0.07 -0.04 2.02 2.07 3if1B1 PRO 14 HG2 0.02 0.08 -0.02 -0.04 2.03 2.07 3if1B1 PRO 14 HG3 0.03 0.06 -0.13 -0.04 2.03 1.95 3if1B1 PRO 14 HD2 0.02 0.13 0.13 -0.04 3.68 3.92 3if1B1 PRO 14 HD3 0.03 -0.10 0.01 -0.04 3.65 3.56 3if1B1 GLY 15 H 0.01 0.77 0.21 -0.55 8.43 8.87 3if1B1 GLY 15 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 3if1B1 GLY 15 HA3 0.00 0.10 0.61 -0.51 4.01 4.21 3if1B1 GLY 16 H -0.00 0.38 -0.29 -0.55 8.43 7.97 3if1B1 GLY 16 HA2 -0.02 0.06 0.44 -0.51 4.01 3.98 3if1B1 GLY 16 HA3 -0.02 0.08 0.30 -0.51 4.01 3.86 3if1B1 SER 17 H -0.04 0.16 0.23 -0.55 8.46 8.26 3if1B1 SER 17 HA -0.09 0.32 1.05 -0.75 4.49 5.02 3if1B1 SER 17 HB2 -0.06 -0.06 0.10 -0.04 3.95 3.90 3if1B1 SER 17 HB3 -0.09 0.03 0.07 -0.04 3.93 3.90 3if1B1 MET 18 H -0.19 0.68 0.34 -0.55 8.47 8.74 3if1B1 MET 18 HA -0.13 0.08 0.55 -0.75 4.52 4.27 3if1B1 MET 18 HB2 -0.13 0.09 -0.19 -0.04 2.15 1.88 3if1B1 MET 18 HB3 -0.24 -0.06 -0.14 -0.04 2.03 1.55 3if1B1 MET 18 HG2 -0.27 -0.06 -0.42 -0.04 2.63 1.84 3if1B1 MET 18 HG3 -0.14 0.10 0.01 -0.04 2.56 2.49 3if1B1 MET 18 HE3 -0.08 0.02 -0.40 -0.04 2.10 1.60 3if1B1 LYS 19 H -0.16 0.25 0.17 -0.55 8.42 8.14 3if1B1 LYS 19 HA -0.42 0.32 1.19 -0.75 4.32 4.65 3if1B1 LYS 19 HB2 -0.20 -0.06 -0.02 -0.04 1.87 1.55 3if1B1 LYS 19 HB3 -0.22 -0.01 0.07 -0.04 1.79 1.60 3if1B1 LYS 19 HG2 -0.74 0.15 -0.08 -0.04 1.46 0.75 3if1B1 LYS 19 HG3 -0.33 -0.07 -0.14 -0.04 1.46 0.87 3if1B1 LYS 19 HD2 -0.11 -0.01 -0.11 -0.04 1.69 1.41 3if1B1 LYS 19 HD3 -0.82 -0.01 -0.17 -0.04 1.68 0.64 3if1B1 LYS 19 HE2 0.06 -0.02 -0.11 -0.04 2.99 2.87 3if1B1 LYS 19 HE3 -0.12 -0.01 -0.14 -0.04 2.99 2.68 3if1B1 ILE 20 H -0.62 0.48 0.29 -0.55 8.25 7.86 3if1B1 ILE 20 HA -0.21 0.29 1.04 -0.75 4.18 4.55 3if1B1 ILE 20 HB -0.17 -0.01 0.07 -0.04 1.89 1.75 3if1B1 ILE 20 HG12 -0.80 0.10 0.05 -0.04 1.49 0.80 3if1B1 ILE 20 HG13 -1.20 -0.08 -0.15 -0.04 1.21 -0.26 3if1B1 ILE 20 HG23 -0.30 -0.02 -0.44 -0.04 0.93 0.13 3if1B1 ILE 20 HD13 -0.82 -0.01 -0.13 -0.04 0.88 -0.12 3if1B1 PHE 21 H 0.27 0.59 0.42 -0.55 8.34 9.07 3if1B1 PHE 21 HA 0.24 0.20 1.16 -0.75 4.62 5.47 3if1B1 PHE 21 HB2 0.07 -0.04 -0.03 -0.04 3.15 3.11 3if1B1 PHE 21 HB3 0.08 0.04 0.02 -0.04 3.06 3.16 3if1B1 PHE 21 HD2 0.01 0.05 -0.13 -0.04 7.28 7.17 3if1B1 PHE 21 HE2 -0.03 0.04 -0.10 -0.04 7.38 7.25 3if1B1 PHE 21 HZ -0.04 -0.01 -0.11 -0.04 7.32 7.12 3if1B1 CYS 22 H 0.36 0.77 0.39 -0.55 8.50 9.47 3if1B1 CYS 22 HA 0.17 0.25 0.83 -0.75 4.58 5.08 3if1B1 CYS 22 HB2 -0.21 -0.02 -0.10 -0.04 2.97 2.60 3if1B1 CYS 22 HB3 0.03 -0.03 0.07 -0.04 2.97 3.00 3if1B1 ALA 23 H 0.07 0.62 0.29 -0.55 8.40 8.83 3if1B1 ALA 23 HA -0.06 0.26 1.13 -0.75 4.34 4.92 3if1B1 ALA 23 HB3 -0.02 0.00 0.10 -0.04 1.41 1.45 3if1B1 ALA 24 H -0.18 0.76 0.42 -0.55 8.40 8.85 3if1B1 ALA 24 HA 0.04 0.36 1.13 -0.75 4.34 5.12 3if1B1 ALA 24 HB3 0.08 -0.05 -0.03 -0.04 1.41 1.36 3if1B1 SER 25 H 0.00 0.53 0.40 -0.55 8.46 8.84 3if1B1 SER 25 HA -0.19 0.02 0.49 -0.75 4.49 4.06 3if1B1 SER 25 HB2 -0.06 -0.04 0.14 -0.04 3.95 3.95 3if1B1 SER 25 HB3 -0.07 0.16 -0.02 -0.04 3.93 3.95 3if1B1 GLY 26 H -0.09 0.13 0.16 -0.55 8.43 8.09 3if1B1 GLY 26 HA2 0.01 0.06 0.27 -0.51 4.01 3.85 3if1B1 GLY 26 HA3 0.05 0.34 0.49 -0.51 4.01 4.39 3if1B1 PHE 27 H -0.27 0.16 -0.10 -0.55 8.34 7.58 3if1B1 PHE 27 HA 0.01 0.16 0.55 -0.75 4.62 4.59 3if1B1 PHE 27 HB2 0.03 -0.08 -0.00 -0.04 3.15 3.06 3if1B1 PHE 27 HB3 -0.05 0.16 -0.25 -0.04 3.06 2.89 3if1B1 PHE 27 HD2 -0.04 0.07 -0.47 -0.04 7.28 6.80 3if1B1 PHE 27 HE2 -0.04 0.08 -0.20 -0.04 7.38 7.18 3if1B1 PHE 27 HZ 0.18 0.03 -0.23 -0.04 7.32 7.26 3if1B1 THR 28 H 0.22 0.19 0.06 -0.55 8.28 8.20 3if1B1 THR 28 HA 0.04 0.12 0.59 -0.75 4.39 4.39 3if1B1 THR 28 HB 0.12 -0.02 0.20 -0.04 4.32 4.58 3if1B1 THR 28 HG23 0.06 -0.03 -0.02 -0.04 1.22 1.19 3if1B1 PHE 29 H 0.04 0.31 0.22 -0.55 8.34 8.36 3if1B1 PHE 29 HA 0.07 0.07 0.09 -0.75 4.62 4.09 3if1B1 PHE 29 HB2 -0.28 0.11 0.13 -0.04 3.15 3.07 3if1B1 PHE 29 HB3 -0.07 0.02 0.16 -0.04 3.06 3.13 3if1B1 PHE 29 HD2 -0.12 -0.05 -0.15 -0.04 7.28 6.91 3if1B1 PHE 29 HE2 0.03 0.01 -0.26 -0.04 7.38 7.12 3if1B1 PHE 29 HZ 0.02 0.03 -0.39 -0.04 7.32 6.93 3if1B1 SER 30 H 0.15 0.10 -0.16 -0.55 8.46 8.00 3if1B1 SER 30 HA 0.11 0.13 0.36 -0.75 4.49 4.34 3if1B1 SER 30 HB2 0.09 -0.03 0.10 -0.04 3.95 4.07 3if1B1 SER 30 HB3 0.13 0.00 0.09 -0.04 3.93 4.11 3if1B1 ASP 31 H 0.08 0.30 -0.36 -0.55 8.40 7.88 3if1B1 ASP 31 HA 0.03 0.00 0.60 -0.75 4.63 4.51 3if1B1 ASP 31 HB2 0.10 0.14 0.06 -0.04 2.71 2.97 3if1B1 ASP 31 HB3 0.06 -0.01 0.14 -0.04 2.70 2.85 3if1B1 ALA 32 H -0.03 0.47 -0.50 -0.55 8.40 7.79 3if1B1 ALA 32 HA 0.05 0.14 0.29 -0.75 4.34 4.06 3if1B1 ALA 32 HB3 0.01 -0.00 -0.17 -0.04 1.41 1.20 3if1B1 TRP 33 H 0.21 0.44 0.16 -0.55 7.97 8.23 3if1B1 TRP 33 HA -0.05 0.06 0.71 -0.75 4.62 4.59 3if1B1 TRP 33 HB2 -0.05 0.04 0.16 -0.04 3.23 3.34 3if1B1 TRP 33 HB3 -0.07 -0.06 0.11 -0.04 3.23 3.17 3if1B1 TRP 33 HD1 -0.00 0.21 -0.14 -0.04 7.22 7.25 3if1B1 TRP 33 HE1 0.05 -0.00 -0.14 -0.04 10.20 10.06 3if1B1 TRP 33 HE3 -0.04 0.05 0.04 -0.04 7.59 7.60 3if1B1 TRP 33 HZ2 -0.10 0.01 -0.08 -0.04 7.44 7.24 3if1B1 TRP 33 HZ3 -0.05 0.01 0.00 -0.04 7.13 7.06 3if1B1 TRP 33 HH2 -0.08 0.01 -0.03 -0.04 7.19 7.05 3if1B1 MET 34 H 0.22 0.61 0.30 -0.55 8.47 9.05 3if1B1 MET 34 HA -0.03 0.22 1.14 -0.75 4.52 5.09 3if1B1 MET 34 HB2 0.01 0.02 0.06 -0.04 2.15 2.19 3if1B1 MET 34 HB3 -0.08 0.01 -0.00 -0.04 2.03 1.91 3if1B1 MET 34 HG2 -0.21 0.15 -0.29 -0.04 2.63 2.24 3if1B1 MET 34 HG3 -0.21 -0.03 -0.16 -0.04 2.56 2.11 3if1B1 MET 34 HE3 -0.00 0.04 -0.22 -0.04 2.10 1.88 3if1B1 ASP 35 H -0.18 0.89 0.45 -0.55 8.40 9.01 3if1B1 ASP 35 HA 0.14 0.21 1.07 -0.75 4.63 5.29 3if1B1 ASP 35 HB2 -0.17 -0.05 -0.03 -0.04 2.71 2.41 3if1B1 ASP 35 HB3 0.13 0.03 -0.04 -0.04 2.70 2.79 3if1B1 TRP 36 H 0.19 0.61 0.35 -0.55 7.97 8.57 3if1B1 TRP 36 HA 0.01 0.36 0.94 -0.75 4.62 5.18 3if1B1 TRP 36 HB2 -0.01 -0.09 0.13 -0.04 3.23 3.21 3if1B1 TRP 36 HB3 0.09 0.02 -0.04 -0.04 3.23 3.26 3if1B1 TRP 36 HD1 0.02 -0.02 -0.24 -0.04 7.22 6.94 3if1B1 TRP 36 HE1 0.02 0.01 -0.40 -0.04 10.20 9.78 3if1B1 TRP 36 HE3 0.15 0.07 -0.27 -0.04 7.59 7.51 3if1B1 TRP 36 HZ2 0.01 0.00 -0.39 -0.04 7.44 7.02 3if1B1 TRP 36 HZ3 0.09 0.02 -0.37 -0.04 7.13 6.83 3if1B1 TRP 36 HH2 0.04 0.12 -0.31 -0.04 7.19 7.01 3if1B1 VAL 37 H 0.25 0.64 0.24 -0.55 8.24 8.81 3if1B1 VAL 37 HA 0.13 0.12 1.06 -0.75 4.13 4.68 3if1B1 VAL 37 HB 0.19 -0.02 0.00 -0.04 2.12 2.26 3if1B1 VAL 37 HG13 0.40 0.03 -0.28 -0.04 0.97 1.08 3if1B1 VAL 37 HG23 0.06 -0.03 -0.25 -0.04 0.95 0.69 3if1B1 ARG 38 H 0.01 0.56 0.29 -0.55 8.46 8.77 3if1B1 ARG 38 HA -0.15 0.40 1.25 -0.75 4.34 5.09 3if1B1 ARG 38 HB2 -0.79 0.02 -0.11 -0.04 1.90 0.98 3if1B1 ARG 38 HB3 -1.10 -0.11 -0.12 -0.04 1.80 0.43 3if1B1 ARG 38 HG2 -0.15 0.02 0.00 -0.04 1.67 1.50 3if1B1 ARG 38 HG3 -0.14 0.04 -0.29 -0.04 1.67 1.24 3if1B1 ARG 38 HD2 -0.20 0.14 -0.24 -0.04 3.22 2.89 3if1B1 ARG 38 HD3 -0.35 -0.07 -0.14 -0.04 3.22 2.63 3if1B1 GLN 39 H -0.09 0.35 0.32 -0.55 8.47 8.50 3if1B1 GLN 39 HA 0.08 0.47 0.88 -0.75 4.36 5.04 3if1B1 GLN 39 HB2 0.32 -0.00 -0.25 -0.04 2.15 2.18 3if1B1 GLN 39 HB3 0.20 -0.06 0.06 -0.04 2.02 2.17 3if1B1 GLN 39 HG2 0.10 -0.02 -0.29 -0.04 2.40 2.15 3if1B1 GLN 39 HG3 0.10 -0.02 -0.22 -0.04 2.39 2.21 3if1B1 GLN 39 HE21 0.03 -0.01 -0.07 -0.04 6.97 6.88 3if1B1 GLN 39 HE22 0.05 -0.01 -0.09 -0.04 7.69 7.60 3if1B1 SER 40 H 0.05 0.57 0.27 -0.55 8.46 8.80 3if1B1 SER 40 HA 0.05 0.05 0.63 -0.75 4.49 4.47 3if1B1 SER 40 HB2 0.05 -0.12 0.19 -0.04 3.95 4.02 3if1B1 SER 40 HB3 0.04 0.14 0.11 -0.04 3.93 4.18 3if1B1 PRO 41 HA 0.04 0.05 0.45 -0.51 4.44 4.47 3if1B1 PRO 41 HB2 0.04 -0.04 0.11 -0.04 2.28 2.35 3if1B1 PRO 41 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 3if1B1 PRO 41 HG2 0.06 0.04 0.11 -0.04 2.03 2.19 3if1B1 PRO 41 HG3 0.06 0.05 0.10 -0.04 2.03 2.20 3if1B1 PRO 41 HD2 0.05 0.13 0.24 -0.04 3.68 4.07 3if1B1 PRO 41 HD3 0.06 0.13 0.20 -0.04 3.65 3.99 3if1B1 GLU 42 H 0.04 0.09 -0.05 -0.55 8.60 8.13 3if1B1 GLU 42 HA 0.03 0.11 0.71 -0.75 4.29 4.38 3if1B1 GLU 42 HB2 0.03 0.06 -0.06 -0.04 2.09 2.08 3if1B1 GLU 42 HB3 0.03 -0.01 0.10 -0.04 1.99 2.07 3if1B1 GLU 42 HG2 0.03 0.02 0.02 -0.04 2.34 2.37 3if1B1 GLU 42 HG3 0.03 -0.04 0.01 -0.04 2.34 2.31 3if1B1 LYS 43 H 0.03 0.10 0.08 -0.55 8.42 8.07 3if1B1 LYS 43 HA 0.03 -0.04 0.33 -0.75 4.32 3.89 3if1B1 LYS 43 HB2 0.03 0.17 -0.44 -0.04 1.87 1.59 3if1B1 LYS 43 HB3 0.03 0.05 -0.11 -0.04 1.79 1.72 3if1B1 LYS 43 HG2 0.03 -0.03 0.01 -0.04 1.46 1.43 3if1B1 LYS 43 HG3 0.02 -0.08 -0.09 -0.04 1.46 1.27 3if1B1 LYS 43 HD2 0.02 0.04 -0.07 -0.04 1.69 1.64 3if1B1 LYS 43 HD3 0.02 0.05 -0.09 -0.04 1.68 1.62 3if1B1 LYS 43 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 3if1B1 LYS 43 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 3if1B1 GLY 44 H 0.04 0.49 -0.97 -0.55 8.43 7.44 3if1B1 GLY 44 HA2 0.04 0.13 0.31 -0.51 4.01 3.99 3if1B1 GLY 44 HA3 0.04 -0.05 0.45 -0.51 4.01 3.94 3if1B1 LEU 45 H 0.06 0.07 0.20 -0.55 8.37 8.15 3if1B1 LEU 45 HA 0.12 0.36 0.91 -0.75 4.35 4.98 3if1B1 LEU 45 HB2 0.08 -0.05 0.18 -0.04 1.64 1.80 3if1B1 LEU 45 HB3 0.17 -0.02 -0.06 -0.04 1.64 1.69 3if1B1 LEU 45 HG 0.06 -0.06 -0.02 -0.04 1.64 1.58 3if1B1 LEU 45 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 3if1B1 LEU 45 HD23 0.22 0.02 -0.15 -0.04 0.89 0.94 3if1B1 GLU 46 H 0.09 0.65 0.28 -0.55 8.60 9.07 3if1B1 GLU 46 HA 0.14 0.14 0.95 -0.75 4.29 4.76 3if1B1 GLU 46 HB2 0.03 -0.03 -0.11 -0.04 2.09 1.94 3if1B1 GLU 46 HB3 0.08 -0.04 0.06 -0.04 1.99 2.05 3if1B1 GLU 46 HG2 0.05 0.09 -0.34 -0.04 2.34 2.10 3if1B1 GLU 46 HG3 0.03 0.11 -0.18 -0.04 2.34 2.25 3if1B1 TRP 47 H 0.33 0.13 0.10 -0.55 7.97 7.98 3if1B1 TRP 47 HA 0.07 0.07 0.69 -0.75 4.62 4.70 3if1B1 TRP 47 HB2 0.02 0.03 0.06 -0.04 3.23 3.30 3if1B1 TRP 47 HB3 0.03 -0.02 0.10 -0.04 3.23 3.30 3if1B1 TRP 47 HD1 -0.03 0.02 -0.05 -0.04 7.22 7.12 3if1B1 TRP 47 HE1 0.03 0.05 -0.34 -0.04 10.20 9.90 3if1B1 TRP 47 HE3 0.04 -0.03 -0.14 -0.04 7.59 7.42 3if1B1 TRP 47 HZ2 0.11 -0.01 -0.31 -0.04 7.44 7.19 3if1B1 TRP 47 HZ3 0.07 0.02 -0.30 -0.04 7.13 6.87 3if1B1 TRP 47 HH2 0.14 -0.01 -0.51 -0.04 7.19 6.77 3if1B1 VAL 48 H -0.42 0.61 0.45 -0.55 8.24 8.32 3if1B1 VAL 48 HA -0.36 0.13 0.90 -0.75 4.13 4.04 3if1B1 VAL 48 HB 0.02 0.08 0.02 -0.04 2.12 2.20 3if1B1 VAL 48 HG13 0.13 -0.01 -0.19 -0.04 0.97 0.85 3if1B1 VAL 48 HG23 -0.05 0.02 -0.13 -0.04 0.95 0.75 3if1B1 ALA 49 H -0.60 0.38 0.39 -0.55 8.40 8.02 3if1B1 ALA 49 HA -0.72 0.17 0.76 -0.75 4.34 3.79 3if1B1 ALA 49 HB3 -0.08 0.03 -0.03 -0.04 1.41 1.29 3if1B1 GLU 50 H 0.10 0.66 0.43 -0.55 8.60 9.24 3if1B1 GLU 50 HA 0.31 0.23 1.02 -0.75 4.29 5.09 3if1B1 GLU 50 HB2 0.60 0.09 0.07 -0.04 2.09 2.81 3if1B1 GLU 50 HB3 0.88 -0.06 -0.18 -0.04 1.99 2.59 3if1B1 GLU 50 HG2 0.71 -0.08 0.05 -0.04 2.34 2.97 3if1B1 GLU 50 HG3 0.55 0.07 -0.30 -0.04 2.34 2.61 3if1B1 ILE 51 H 0.26 0.68 0.29 -0.55 8.25 8.93 3if1B1 ILE 51 HA 0.09 0.33 0.70 -0.75 4.18 4.54 3if1B1 ILE 51 HB 0.07 -0.02 -0.20 -0.04 1.89 1.71 3if1B1 ILE 51 HG12 -0.05 0.03 -0.19 -0.04 1.49 1.24 3if1B1 ILE 51 HG13 0.03 0.24 -0.12 -0.04 1.21 1.32 3if1B1 ILE 51 HG23 0.06 -0.02 -0.10 -0.04 0.93 0.83 3if1B1 ILE 51 HD13 -0.02 -0.01 -0.18 -0.04 0.88 0.63 3if1B1 ARG 52 H -0.01 0.58 0.03 -0.55 8.46 8.50 3if1B1 ARG 52 HA -0.39 0.05 0.57 -0.75 4.34 3.81 3if1B1 ARG 52 HB2 -0.19 0.02 0.06 -0.04 1.90 1.75 3if1B1 ARG 52 HB3 -0.56 -0.13 0.11 -0.04 1.80 1.19 3if1B1 ARG 52 HG2 -1.33 -0.04 -0.07 -0.04 1.67 0.18 3if1B1 ARG 52 HG3 -0.05 0.11 -0.12 -0.04 1.67 1.57 3if1B1 ARG 52 HD2 -0.05 0.03 -0.05 -0.04 3.22 3.11 3if1B1 ARG 52 HD3 -0.57 -0.04 -0.02 -0.04 3.22 2.55 3if1B1 ASN 52 H -0.33 0.08 0.04 -0.55 8.53 7.78 3if1B1 ASN 52 HA -0.03 0.28 0.31 -0.75 4.76 4.57 3if1B1 ASN 52 HB2 -0.20 0.03 0.05 -0.04 2.88 2.72 3if1B1 ASN 52 HB3 -0.09 -0.32 -0.03 -0.04 2.79 2.31 3if1B1 ASN 52 HD21 -0.02 0.13 0.08 -0.04 7.03 7.18 3if1B1 ASN 52 HD22 -0.09 -0.05 0.02 -0.04 7.74 7.58 3if1B1 LYS 52 H 0.03 0.59 0.29 -0.55 8.42 8.78 3if1B1 LYS 52 HA -0.32 0.13 0.71 -0.75 4.32 4.08 3if1B1 LYS 52 HB2 0.01 -0.00 0.17 -0.04 1.87 2.00 3if1B1 LYS 52 HB3 -0.01 -0.01 0.14 -0.04 1.79 1.86 3if1B1 LYS 52 HG2 -0.07 0.02 -0.24 -0.04 1.46 1.13 3if1B1 LYS 52 HG3 -0.18 0.02 0.06 -0.04 1.46 1.32 3if1B1 LYS 52 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 3if1B1 LYS 52 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.59 3if1B1 LYS 52 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.93 3if1B1 LYS 52 HE3 -0.04 0.02 -0.03 -0.04 2.99 2.91 3if1B1 ALA 52 H -0.05 0.14 -0.01 -0.55 8.40 7.93 3if1B1 ALA 52 HA -0.05 0.11 0.38 -0.75 4.34 4.02 3if1B1 ALA 52 HB3 -0.05 0.01 0.06 -0.04 1.41 1.40 3if1B1 ASN 53 H -0.10 0.00 -0.73 -0.55 8.53 7.15 3if1B1 ASN 53 HA -0.08 0.24 0.77 -0.75 4.76 4.93 3if1B1 ASN 53 HB2 -0.21 -0.07 -0.03 -0.04 2.88 2.53 3if1B1 ASN 53 HB3 -0.14 0.02 0.13 -0.04 2.79 2.76 3if1B1 ASN 53 HD21 -0.14 0.01 -0.04 -0.04 7.03 6.82 3if1B1 ASN 53 HD22 -0.12 0.03 0.00 -0.04 7.74 7.62 3if1B1 ASN 54 H -0.11 0.57 -0.53 -0.55 8.53 7.91 3if1B1 ASN 54 HA -0.18 0.05 0.34 -0.75 4.76 4.22 3if1B1 ASN 54 HB2 -0.05 0.06 -0.30 -0.04 2.88 2.55 3if1B1 ASN 54 HB3 -0.05 -0.02 0.18 -0.04 2.79 2.86 3if1B1 ASN 54 HD21 -0.05 -0.02 -0.04 -0.04 7.03 6.89 3if1B1 ASN 54 HD22 -0.05 -0.02 -0.20 -0.04 7.74 7.43 3if1B1 HIS 55 H -0.00 0.67 -0.21 -0.55 8.41 8.33 3if1B1 HIS 55 HA -0.04 0.40 0.26 -0.75 4.63 4.49 3if1B1 HIS 55 HB2 0.00 0.12 -0.19 -0.04 3.26 3.16 3if1B1 HIS 55 HB3 0.02 -0.06 0.18 -0.04 3.20 3.30 3if1B1 HIS 55 HD2 -0.03 0.39 -0.27 -0.04 6.97 7.02 3if1B1 HIS 55 HE1 0.06 -0.13 -0.02 -0.04 7.75 7.62 3if1B1 GLU 56 H -0.01 0.25 -0.28 -0.55 8.60 8.02 3if1B1 GLU 56 HA -0.04 0.08 0.46 -0.75 4.29 4.03 3if1B1 GLU 56 HB2 -0.00 -0.09 0.08 -0.04 2.09 2.03 3if1B1 GLU 56 HB3 -0.08 -0.01 -0.01 -0.04 1.99 1.85 3if1B1 GLU 56 HG2 -0.04 -0.02 0.05 -0.04 2.34 2.30 3if1B1 GLU 56 HG3 -0.03 0.31 0.07 -0.04 2.34 2.65 3if1B1 THR 57 H -0.19 0.16 0.27 -0.55 8.28 7.98 3if1B1 THR 57 HA -0.01 0.30 1.12 -0.75 4.39 5.04 3if1B1 THR 57 HB -0.19 0.00 0.15 -0.04 4.32 4.24 3if1B1 THR 57 HG23 0.03 0.06 0.02 -0.04 1.22 1.28 3if1B1 TYR 58 H 0.07 0.48 0.37 -0.55 8.29 8.66 3if1B1 TYR 58 HA 0.13 0.17 0.85 -0.75 4.56 4.95 3if1B1 TYR 58 HB2 0.40 -0.06 -0.02 -0.04 3.06 3.33 3if1B1 TYR 58 HB3 0.40 0.03 0.01 -0.04 2.98 3.38 3if1B1 TYR 58 HD2 0.16 -0.01 -0.14 -0.04 7.15 7.12 3if1B1 TYR 58 HE2 0.06 -0.02 -0.10 -0.04 6.85 6.75 3if1B1 TYR 59 H 0.45 0.23 0.19 -0.55 8.29 8.61 3if1B1 TYR 59 HA -0.22 0.20 1.12 -0.75 4.56 4.91 3if1B1 TYR 59 HB2 0.04 -0.05 0.04 -0.04 3.06 3.05 3if1B1 TYR 59 HB3 -0.09 0.08 0.02 -0.04 2.98 2.96 3if1B1 TYR 59 HD2 0.03 0.01 -0.08 -0.04 7.15 7.07 3if1B1 TYR 59 HE2 0.05 -0.04 -0.19 -0.04 6.85 6.62 3if1B1 ALA 60 H -0.51 0.84 0.28 -0.55 8.40 8.46 3if1B1 ALA 60 HA 0.30 0.06 0.63 -0.75 4.34 4.57 3if1B1 ALA 60 HB3 -0.14 0.04 0.18 -0.04 1.41 1.45 3if1B1 GLU 61 H 0.14 0.17 0.19 -0.55 8.60 8.56 3if1B1 GLU 61 HA 0.07 0.11 0.35 -0.75 4.29 4.07 3if1B1 GLU 61 HB2 0.10 0.01 0.18 -0.04 2.09 2.33 3if1B1 GLU 61 HB3 0.05 0.02 0.05 -0.04 1.99 2.07 3if1B1 GLU 61 HG2 0.04 0.01 0.03 -0.04 2.34 2.38 3if1B1 GLU 61 HG3 0.04 0.03 0.13 -0.04 2.34 2.49 3if1B1 SER 62 H -0.02 0.05 -0.25 -0.55 8.46 7.70 3if1B1 SER 62 HA -0.05 0.15 0.44 -0.75 4.49 4.29 3if1B1 SER 62 HB2 -0.06 0.04 0.06 -0.04 3.95 3.95 3if1B1 SER 62 HB3 -0.02 -0.02 0.05 -0.04 3.93 3.89 3if1B1 VAL 63 H -0.16 0.26 -0.36 -0.55 8.24 7.42 3if1B1 VAL 63 HA -0.43 0.27 0.91 -0.75 4.13 4.13 3if1B1 VAL 63 HB -1.80 -0.03 0.08 -0.04 2.12 0.33 3if1B1 VAL 63 HG13 -0.55 -0.01 -0.17 -0.04 0.97 0.20 3if1B1 VAL 63 HG23 -0.23 0.00 -0.07 -0.04 0.95 0.61 3if1B1 LYS 64 H -0.10 0.18 -0.19 -0.55 8.42 7.77 3if1B1 LYS 64 HA -0.19 -0.04 0.40 -0.75 4.32 3.74 3if1B1 LYS 64 HB2 0.00 0.07 0.17 -0.04 1.87 2.07 3if1B1 LYS 64 HB3 -0.03 0.02 0.08 -0.04 1.79 1.82 3if1B1 LYS 64 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.42 3if1B1 LYS 64 HG3 0.10 -0.04 0.03 -0.04 1.46 1.50 3if1B1 LYS 64 HD2 0.09 -0.02 -0.01 -0.04 1.69 1.71 3if1B1 LYS 64 HD3 0.07 -0.01 0.01 -0.04 1.68 1.71 3if1B1 LYS 64 HE2 0.16 -0.01 0.03 -0.04 2.99 3.13 3if1B1 LYS 64 HE3 0.25 -0.02 0.03 -0.04 2.99 3.21 3if1B1 GLY 65 H -0.30 0.16 0.23 -0.55 8.43 7.98 3if1B1 GLY 65 HA2 -0.12 -0.01 0.37 -0.51 4.01 3.74 3if1B1 GLY 65 HA3 -0.08 0.15 0.65 -0.51 4.01 4.22 3if1B1 ARG 66 H -0.10 0.46 -0.32 -0.55 8.46 7.95 3if1B1 ARG 66 HA 0.02 0.12 0.82 -0.75 4.34 4.54 3if1B1 ARG 66 HB2 -0.01 0.02 0.06 -0.04 1.90 1.93 3if1B1 ARG 66 HB3 0.18 0.23 0.11 -0.04 1.80 2.28 3if1B1 ARG 66 HG2 0.00 -0.05 -0.11 -0.04 1.67 1.47 3if1B1 ARG 66 HG3 -0.04 0.01 -0.20 -0.04 1.67 1.40 3if1B1 ARG 66 HD2 0.04 0.27 0.08 -0.04 3.22 3.57 3if1B1 ARG 66 HD3 -0.01 -0.10 -0.01 -0.04 3.22 3.06 3if1B1 PHE 67 H 0.00 0.23 0.19 -0.55 8.34 8.21 3if1B1 PHE 67 HA -0.12 0.41 1.05 -0.75 4.62 5.21 3if1B1 PHE 67 HB2 -0.08 -0.02 0.05 -0.04 3.15 3.05 3if1B1 PHE 67 HB3 -0.00 -0.05 -0.09 -0.04 3.06 2.88 3if1B1 PHE 67 HD2 -0.07 -0.11 -0.48 -0.04 7.28 6.57 3if1B1 PHE 67 HE2 0.02 0.05 -0.12 -0.04 7.38 7.29 3if1B1 PHE 67 HZ -0.01 -0.00 -0.09 -0.04 7.32 7.18 3if1B1 THR 68 H -0.05 0.59 0.31 -0.55 8.28 8.58 3if1B1 THR 68 HA 0.15 0.14 0.86 -0.75 4.39 4.78 3if1B1 THR 68 HB -0.02 -0.07 0.10 -0.04 4.32 4.28 3if1B1 THR 68 HG23 0.06 0.00 -0.13 -0.04 1.22 1.12 3if1B1 ILE 69 H 0.42 0.18 0.12 -0.55 8.25 8.42 3if1B1 ILE 69 HA 0.11 0.31 1.09 -0.75 4.18 4.93 3if1B1 ILE 69 HB 0.15 -0.07 -0.05 -0.04 1.89 1.87 3if1B1 ILE 69 HG12 0.18 0.01 -0.20 -0.04 1.49 1.44 3if1B1 ILE 69 HG13 0.36 0.11 0.00 -0.04 1.21 1.65 3if1B1 ILE 69 HG23 -0.04 0.03 -0.04 -0.04 0.93 0.84 3if1B1 ILE 69 HD13 0.29 -0.03 -0.40 -0.04 0.88 0.71 3if1B1 THR 70 H 0.13 0.55 0.37 -0.55 8.28 8.79 3if1B1 THR 70 HA 0.06 0.17 0.86 -0.75 4.39 4.73 3if1B1 THR 70 HB 0.04 0.01 -0.14 -0.04 4.32 4.19 3if1B1 THR 70 HG23 0.06 -0.02 -0.23 -0.04 1.22 0.98 3if1B1 ARG 71 H 0.01 0.27 0.22 -0.55 8.46 8.41 3if1B1 ARG 71 HA 0.11 0.16 0.85 -0.75 4.34 4.70 3if1B1 ARG 71 HB2 0.24 0.04 0.07 -0.04 1.90 2.21 3if1B1 ARG 71 HB3 0.06 0.03 -0.14 -0.04 1.80 1.71 3if1B1 ARG 71 HG2 -0.40 0.00 -0.00 -0.04 1.67 1.23 3if1B1 ARG 71 HG3 -0.45 -0.13 -0.23 -0.04 1.67 0.83 3if1B1 ARG 71 HD2 -0.18 0.02 -0.17 -0.04 3.22 2.85 3if1B1 ARG 71 HD3 -0.93 0.08 -0.11 -0.04 3.22 2.21 3if1B1 ASP 72 H 0.07 0.90 0.22 -0.55 8.40 9.04 3if1B1 ASP 72 HA 0.07 0.12 0.74 -0.75 4.63 4.81 3if1B1 ASP 72 HB2 0.03 0.11 -0.11 -0.04 2.71 2.70 3if1B1 ASP 72 HB3 -0.01 0.02 0.11 -0.04 2.70 2.77 3if1B1 ASP 73 H 0.16 0.24 0.08 -0.55 8.40 8.33 3if1B1 ASP 73 HA 0.37 0.10 0.40 -0.75 4.63 4.73 3if1B1 ASP 73 HB2 0.18 0.04 0.12 -0.04 2.71 3.01 3if1B1 ASP 73 HB3 0.21 -0.06 0.04 -0.04 2.70 2.84 3if1B1 SER 74 H 0.05 0.11 -0.08 -0.55 8.46 7.99 3if1B1 SER 74 HA 0.00 0.08 0.39 -0.75 4.49 4.21 3if1B1 SER 74 HB2 -0.00 0.06 0.09 -0.04 3.95 4.06 3if1B1 SER 74 HB3 0.02 -0.02 0.10 -0.04 3.93 3.99 3if1B1 LYS 75 H -0.07 0.11 -0.59 -0.55 8.42 7.32 3if1B1 LYS 75 HA -0.10 0.23 0.83 -0.75 4.32 4.52 3if1B1 LYS 75 HB2 -0.09 0.02 -0.01 -0.04 1.87 1.75 3if1B1 LYS 75 HB3 -0.09 0.04 0.10 -0.04 1.79 1.80 3if1B1 LYS 75 HG2 -0.03 -0.16 -0.22 -0.04 1.46 1.00 3if1B1 LYS 75 HG3 -0.03 0.01 -0.06 -0.04 1.46 1.34 3if1B1 LYS 75 HD2 -0.05 0.03 -0.02 -0.04 1.69 1.60 3if1B1 LYS 75 HD3 -0.05 0.09 -0.10 -0.04 1.68 1.59 3if1B1 LYS 75 HE2 -0.03 0.02 -0.05 -0.04 2.99 2.90 3if1B1 LYS 75 HE3 -0.02 -0.04 -0.09 -0.04 2.99 2.80 3if1B1 SER 76 H -0.25 0.33 -0.24 -0.55 8.46 7.76 3if1B1 SER 76 HA -1.28 -0.09 0.36 -0.75 4.49 2.73 3if1B1 SER 76 HB2 -0.30 0.17 -0.04 -0.04 3.95 3.74 3if1B1 SER 76 HB3 -0.47 -0.07 0.21 -0.04 3.93 3.55 3if1B1 ARG 77 H -0.65 0.36 0.02 -0.55 8.46 7.63 3if1B1 ARG 77 HA -0.23 0.33 1.10 -0.75 4.34 4.79 3if1B1 ARG 77 HB2 -0.15 0.13 -0.28 -0.04 1.90 1.56 3if1B1 ARG 77 HB3 -0.05 -0.14 -0.09 -0.04 1.80 1.48 3if1B1 ARG 77 HG2 0.05 0.24 0.14 -0.04 1.67 2.06 3if1B1 ARG 77 HG3 -0.04 0.00 -0.01 -0.04 1.67 1.58 3if1B1 ARG 77 HD2 0.20 -0.01 -0.18 -0.04 3.22 3.19 3if1B1 ARG 77 HD3 0.05 -0.02 -0.10 -0.04 3.22 3.12 3if1B1 MET 78 H 0.12 0.62 0.40 -0.55 8.47 9.07 3if1B1 MET 78 HA 0.17 0.09 0.69 -0.75 4.52 4.71 3if1B1 MET 78 HB2 0.22 0.19 0.22 -0.04 2.15 2.74 3if1B1 MET 78 HB3 0.37 -0.07 -0.09 -0.04 2.03 2.20 3if1B1 MET 78 HG2 0.10 -0.06 -0.09 -0.04 2.63 2.54 3if1B1 MET 78 HG3 0.34 -0.00 -0.41 -0.04 2.56 2.45 3if1B1 MET 78 HE3 -0.90 -0.01 -0.20 -0.04 2.10 0.95 3if1B1 SER 79 H 0.21 0.70 0.39 -0.55 8.46 9.21 3if1B1 SER 79 HA 0.19 0.17 0.99 -0.75 4.49 5.08 3if1B1 SER 79 HB2 -0.43 0.13 0.05 -0.04 3.95 3.66 3if1B1 SER 79 HB3 0.13 -0.05 -0.27 -0.04 3.93 3.69 3if1B1 LEU 80 H -0.44 0.67 0.29 -0.55 8.37 8.34 3if1B1 LEU 80 HA -0.21 0.30 1.02 -0.75 4.35 4.71 3if1B1 LEU 80 HB2 -1.29 -0.03 -0.15 -0.04 1.64 0.12 3if1B1 LEU 80 HB3 -1.15 -0.05 0.07 -0.04 1.64 0.47 3if1B1 LEU 80 HG -0.59 0.06 -0.35 -0.04 1.64 0.72 3if1B1 LEU 80 HD13 0.01 0.02 -0.24 -0.04 0.93 0.68 3if1B1 LEU 80 HD23 -0.48 -0.01 -0.16 -0.04 0.89 0.20 3if1B1 GLN 81 H -0.20 0.72 0.31 -0.55 8.47 8.76 3if1B1 GLN 81 HA -0.34 0.15 0.97 -0.75 4.36 4.39 3if1B1 GLN 81 HB2 -0.14 0.00 0.09 -0.04 2.15 2.06 3if1B1 GLN 81 HB3 -0.14 -0.02 0.08 -0.04 2.02 1.91 3if1B1 GLN 81 HG2 -0.12 0.02 -0.10 -0.04 2.40 2.15 3if1B1 GLN 81 HG3 -0.18 0.02 -0.01 -0.04 2.39 2.17 3if1B1 GLN 81 HE21 -0.03 -0.02 -0.07 -0.04 6.97 6.81 3if1B1 GLN 81 HE22 -0.06 0.01 -0.07 -0.04 7.69 7.52 3if1B1 MET 82 H -0.40 0.75 0.39 -0.55 8.47 8.67 3if1B1 MET 82 HA -0.67 0.20 1.00 -0.75 4.52 4.30 3if1B1 MET 82 HB2 -0.54 -0.02 0.10 -0.04 2.15 1.66 3if1B1 MET 82 HB3 -0.86 0.02 -0.08 -0.04 2.03 1.07 3if1B1 MET 82 HG2 -2.29 -0.02 -0.25 -0.04 2.63 0.03 3if1B1 MET 82 HG3 -0.88 0.03 -0.32 -0.04 2.56 1.35 3if1B1 MET 82 HE3 -0.59 0.01 -0.17 -0.04 2.10 1.31 3if1B1 ASN 82 H -0.01 0.64 0.24 -0.55 8.53 8.85 3if1B1 ASN 82 HA -0.06 0.09 0.98 -0.75 4.76 5.02 3if1B1 ASN 82 HB2 -0.01 0.14 0.14 -0.04 2.88 3.11 3if1B1 ASN 82 HB3 -0.02 -0.05 0.05 -0.04 2.79 2.73 3if1B1 ASN 82 HD21 -0.05 -0.07 -0.11 -0.04 7.03 6.76 3if1B1 ASN 82 HD22 -0.04 0.07 -0.05 -0.04 7.74 7.68 3if1B1 SER 82 H -0.01 0.19 -0.00 -0.55 8.46 8.09 3if1B1 SER 82 HA 0.00 0.04 0.27 -0.75 4.49 4.04 3if1B1 SER 82 HB2 0.02 0.13 -0.03 -0.04 3.95 4.03 3if1B1 SER 82 HB3 0.01 -0.05 0.14 -0.04 3.93 3.98 3if1B1 LEU 82 H 0.01 0.48 -0.17 -0.55 8.37 8.14 3if1B1 LEU 82 HA 0.10 0.11 0.35 -0.75 4.35 4.16 3if1B1 LEU 82 HB2 -0.00 -0.04 -0.14 -0.04 1.64 1.43 3if1B1 LEU 82 HB3 0.03 0.00 -0.20 -0.04 1.64 1.43 3if1B1 LEU 82 HG -0.04 0.06 -0.37 -0.04 1.64 1.25 3if1B1 LEU 82 HD13 -0.11 -0.01 -0.36 -0.04 0.93 0.40 3if1B1 LEU 82 HD23 0.02 0.00 -0.17 -0.04 0.89 0.70 3if1B1 ARG 83 H 0.07 0.18 0.16 -0.55 8.46 8.32 3if1B1 ARG 83 HA 0.03 0.18 0.89 -0.75 4.34 4.69 3if1B1 ARG 83 HB2 0.03 -0.09 0.00 -0.04 1.90 1.80 3if1B1 ARG 83 HB3 0.02 -0.03 0.13 -0.04 1.80 1.88 3if1B1 ARG 83 HG2 0.02 0.06 -0.12 -0.04 1.67 1.58 3if1B1 ARG 83 HG3 0.03 0.13 -0.04 -0.04 1.67 1.74 3if1B1 ARG 83 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 3if1B1 ARG 83 HD3 0.01 -0.06 0.00 -0.04 3.22 3.12 3if1B1 ALA 84 H 0.03 0.20 0.13 -0.55 8.40 8.22 3if1B1 ALA 84 HA 0.05 0.19 0.41 -0.75 4.34 4.24 3if1B1 ALA 84 HB3 0.03 0.02 0.12 -0.04 1.41 1.55 3if1B1 GLU 85 H 0.04 0.04 -0.32 -0.55 8.60 7.81 3if1B1 GLU 85 HA 0.05 0.19 0.55 -0.75 4.29 4.32 3if1B1 GLU 85 HB2 0.03 0.05 0.10 -0.04 2.09 2.23 3if1B1 GLU 85 HB3 0.03 -0.03 0.04 -0.04 1.99 1.98 3if1B1 GLU 85 HG2 0.02 0.05 -0.22 -0.04 2.34 2.15 3if1B1 GLU 85 HG3 0.01 0.03 -0.05 -0.04 2.34 2.29 3if1B1 ASP 86 H 0.07 0.51 -0.39 -0.55 8.40 8.05 3if1B1 ASP 86 HA 0.14 0.12 0.63 -0.75 4.63 4.77 3if1B1 ASP 86 HB2 0.12 0.12 0.05 -0.04 2.71 2.96 3if1B1 ASP 86 HB3 0.24 -0.01 0.01 -0.04 2.70 2.90 3if1B1 THR 87 H 0.09 0.24 -0.31 -0.55 8.28 7.76 3if1B1 THR 87 HA 0.13 0.15 0.51 -0.75 4.39 4.42 3if1B1 THR 87 HB 0.08 0.06 0.23 -0.04 4.32 4.65 3if1B1 THR 87 HG23 0.09 -0.00 0.04 -0.04 1.22 1.31 3if1B1 GLY 88 H 0.17 0.61 0.45 -0.55 8.43 9.12 3if1B1 GLY 88 HA2 0.07 -0.03 0.38 -0.51 4.01 3.92 3if1B1 GLY 88 HA3 0.03 0.14 0.55 -0.51 4.01 4.22 3if1B1 ILE 89 H -0.01 0.78 0.40 -0.55 8.25 8.87 3if1B1 ILE 89 HA 0.02 0.10 0.86 -0.75 4.18 4.41 3if1B1 ILE 89 HB -0.11 -0.01 0.18 -0.04 1.89 1.91 3if1B1 ILE 89 HG12 -0.00 -0.03 -0.08 -0.04 1.49 1.34 3if1B1 ILE 89 HG13 0.02 -0.00 0.00 -0.04 1.21 1.19 3if1B1 ILE 89 HG23 -0.48 -0.01 -0.22 -0.04 0.93 0.19 3if1B1 ILE 89 HD13 0.07 0.01 -0.04 -0.04 0.88 0.88 3if1B1 TYR 90 H 0.17 0.66 0.32 -0.55 8.29 8.88 3if1B1 TYR 90 HA 0.06 0.22 0.95 -0.75 4.56 5.03 3if1B1 TYR 90 HB2 0.01 0.05 0.15 -0.04 3.06 3.23 3if1B1 TYR 90 HB3 0.19 -0.03 -0.10 -0.04 2.98 3.00 3if1B1 TYR 90 HD2 -0.05 0.00 -0.18 -0.04 7.15 6.89 3if1B1 TYR 90 HE2 0.07 0.07 -0.10 -0.04 6.85 6.85 3if1B1 TYR 91 H 0.29 1.01 0.39 -0.55 8.29 9.42 3if1B1 TYR 91 HA 0.24 -0.02 0.90 -0.75 4.56 4.92 3if1B1 TYR 91 HB2 0.24 -0.00 0.07 -0.04 3.06 3.33 3if1B1 TYR 91 HB3 0.29 0.05 -0.02 -0.04 2.98 3.25 3if1B1 TYR 91 HD2 0.29 0.04 -0.25 -0.04 7.15 7.20 3if1B1 TYR 91 HE2 0.13 0.07 -0.18 -0.04 6.85 6.83 3if1B1 CYS 92 H 0.05 0.03 0.18 -0.55 8.50 8.21 3if1B1 CYS 92 HA -0.98 0.26 0.89 -0.75 4.58 4.00 3if1B1 CYS 92 HB2 -0.73 0.04 0.01 -0.04 2.97 2.25 3if1B1 CYS 92 HB3 -0.17 -0.12 0.05 -0.04 2.97 2.69 3if1B1 SER 93 H -0.48 0.50 0.30 -0.55 8.46 8.23 3if1B1 SER 93 HA -0.42 0.35 0.92 -0.75 4.49 4.59 3if1B1 SER 93 HB2 -1.30 0.01 -0.30 -0.04 3.95 2.31 3if1B1 SER 93 HB3 -0.72 -0.08 -0.07 -0.04 3.93 3.02 3if1B1 GLY 94 H -0.23 0.50 0.29 -0.55 8.43 8.45 3if1B1 GLY 94 HA2 -0.16 0.13 0.56 -0.51 4.01 4.03 3if1B1 GLY 94 HA3 -0.11 0.05 0.44 -0.51 4.01 3.87 3if1B1 GLY 95 H -0.06 0.37 0.10 -0.55 8.43 8.30 3if1B1 GLY 95 HA2 -0.25 -0.01 0.23 -0.51 4.01 3.46 3if1B1 GLY 95 HA3 -0.08 0.18 0.70 -0.51 4.01 4.30 3if1B1 LYS 96 H -0.00 0.14 0.09 -0.55 8.42 8.09 3if1B1 LYS 96 HA 0.06 0.19 0.55 -0.75 4.32 4.37 3if1B1 LYS 96 HB2 0.04 -0.04 0.13 -0.04 1.87 1.95 3if1B1 LYS 96 HB3 0.04 0.04 -0.01 -0.04 1.79 1.83 3if1B1 LYS 96 HG2 0.06 0.08 0.06 -0.04 1.46 1.62 3if1B1 LYS 96 HG3 0.08 -0.06 0.02 -0.04 1.46 1.46 3if1B1 LYS 96 HD2 0.06 0.01 0.03 -0.04 1.69 1.75 3if1B1 LYS 96 HD3 0.05 0.03 0.02 -0.04 1.68 1.74 3if1B1 LYS 96 HE2 0.05 0.03 0.03 -0.04 2.99 3.05 3if1B1 LYS 96 HE3 0.06 0.00 0.04 -0.04 2.99 3.05 3if1B1 VAL 97 H -0.03 0.04 -0.13 -0.55 8.24 7.57 3if1B1 VAL 97 HA -0.01 0.14 0.75 -0.75 4.13 4.25 3if1B1 VAL 97 HB -0.11 -0.04 0.04 -0.04 2.12 1.97 3if1B1 VAL 97 HG13 -0.08 0.06 -0.14 -0.04 0.97 0.76 3if1B1 VAL 97 HG23 -0.03 -0.00 -0.04 -0.04 0.95 0.84 3if1B1 ARG 98 H -0.10 0.13 0.03 -0.55 8.46 7.97 3if1B1 ARG 98 HA -0.20 0.07 0.26 -0.75 4.34 3.73 3if1B1 ARG 98 HB2 -0.68 0.01 0.05 -0.04 1.90 1.24 3if1B1 ARG 98 HB3 -0.38 -0.01 0.06 -0.04 1.80 1.44 3if1B1 ARG 98 HG2 -0.55 0.00 -0.16 -0.04 1.67 0.92 3if1B1 ARG 98 HG3 -0.42 0.05 -0.33 -0.04 1.67 0.94 3if1B1 ARG 98 HD2 -0.74 0.01 -0.17 -0.04 3.22 2.27 3if1B1 ARG 98 HD3 -1.57 -0.01 -0.11 -0.04 3.22 1.49 3if1B1 ASN 99 H -0.24 0.13 0.02 -0.55 8.53 7.89 3if1B1 ASN 99 HA -0.36 -0.02 0.20 -0.75 4.76 3.82 3if1B1 ASN 99 HB2 -0.03 0.21 -0.12 -0.04 2.88 2.90 3if1B1 ASN 99 HB3 0.20 0.01 0.06 -0.04 2.79 3.03 3if1B1 ASN 99 HD21 -0.22 -0.02 -0.16 -0.04 7.03 6.60 3if1B1 ASN 99 HD22 -0.52 0.02 -0.11 -0.04 7.74 7.09 3if1B1 ALA 100 H -0.18 0.28 -0.41 -0.55 8.40 7.55 3if1B1 ALA 100 HA -0.19 0.06 0.34 -0.75 4.34 3.80 3if1B1 ALA 100 HB3 -0.52 -0.02 0.06 -0.04 1.41 0.88 3if1B1 TYR 102 H -0.11 0.33 0.07 -0.55 8.29 8.03 3if1B1 TYR 102 HA 0.16 0.24 0.98 -0.75 4.56 5.19 3if1B1 TYR 102 HB2 -0.11 -0.07 -0.06 -0.04 3.06 2.79 3if1B1 TYR 102 HB3 0.02 0.05 -0.05 -0.04 2.98 2.96 3if1B1 TYR 102 HD2 -0.16 0.12 -0.00 -0.04 7.15 7.06 3if1B1 TYR 102 HE2 -0.13 -0.07 0.00 -0.04 6.85 6.62 3if1B1 TRP 103 H 0.40 0.27 0.18 -0.55 7.97 8.27 3if1B1 TRP 103 HA 0.01 0.26 1.04 -0.75 4.62 5.18 3if1B1 TRP 103 HB2 -0.07 -0.01 0.07 -0.04 3.23 3.18 3if1B1 TRP 103 HB3 -0.11 0.07 0.02 -0.04 3.23 3.18 3if1B1 TRP 103 HD1 -0.08 -0.09 -0.59 -0.04 7.22 6.42 3if1B1 TRP 103 HE1 -0.11 0.36 -0.07 -0.04 10.20 10.33 3if1B1 TRP 103 HE3 -0.39 0.03 -0.09 -0.04 7.59 7.09 3if1B1 TRP 103 HZ2 -0.07 -0.01 -0.08 -0.04 7.44 7.24 3if1B1 TRP 103 HZ3 -0.06 0.00 -0.13 -0.04 7.13 6.90 3if1B1 TRP 103 HH2 -0.01 -0.03 -0.12 -0.04 7.19 6.98 3if1B1 GLY 104 H 0.17 0.43 0.26 -0.55 8.43 8.74 3if1B1 GLY 104 HA2 0.16 0.23 0.73 -0.51 4.01 4.62 3if1B1 GLY 104 HA3 0.16 -0.13 0.42 -0.51 4.01 3.95 3if1B1 GLN 105 H 0.16 0.16 0.30 -0.55 8.47 8.54 3if1B1 GLN 105 HA 0.20 0.13 0.55 -0.75 4.36 4.48 3if1B1 GLN 105 HB2 0.11 0.01 0.17 -0.04 2.15 2.40 3if1B1 GLN 105 HB3 0.11 -0.02 0.21 -0.04 2.02 2.28 3if1B1 GLN 105 HG2 0.13 -0.21 0.15 -0.04 2.40 2.42 3if1B1 GLN 105 HG3 0.10 0.21 -0.09 -0.04 2.39 2.57 3if1B1 GLN 105 HE21 0.05 -0.03 0.07 -0.04 6.97 7.01 3if1B1 GLN 105 HE22 0.07 0.09 0.07 -0.04 7.69 7.88 3if1B1 GLY 106 H 0.25 -0.18 -0.16 -0.55 8.43 7.80 3if1B1 GLY 106 HA2 0.16 0.11 0.42 -0.51 4.01 4.19 3if1B1 GLY 106 HA3 -0.06 0.15 0.46 -0.51 4.01 4.05 3if1B1 THR 107 H 0.11 0.65 0.32 -0.55 8.28 8.82 3if1B1 THR 107 HA 0.05 0.20 0.73 -0.75 4.39 4.62 3if1B1 THR 107 HB 0.13 -0.01 -0.23 -0.04 4.32 4.17 3if1B1 THR 107 HG23 0.09 0.03 -0.10 -0.04 1.22 1.21 3if1B1 THR 108 H 0.01 0.16 0.10 -0.55 8.28 8.00 3if1B1 THR 108 HA 0.04 0.17 0.69 -0.75 4.39 4.54 3if1B1 THR 108 HB -0.02 0.00 0.06 -0.04 4.32 4.33 3if1B1 THR 108 HG23 -0.01 0.00 -0.29 -0.04 1.22 0.88 3if1B1 VAL 109 H 0.10 0.71 0.42 -0.55 8.24 8.92 3if1B1 VAL 109 HA -0.08 0.05 1.04 -0.75 4.13 4.38 3if1B1 VAL 109 HB -0.06 0.09 0.19 -0.04 2.12 2.30 3if1B1 VAL 109 HG13 -0.16 -0.01 -0.25 -0.04 0.97 0.51 3if1B1 VAL 109 HG23 -0.51 -0.01 -0.14 -0.04 0.95 0.25 3if1B1 THR 110 H -0.03 0.92 0.27 -0.55 8.28 8.90 3if1B1 THR 110 HA 0.05 0.11 1.03 -0.75 4.39 4.82 3if1B1 THR 110 HB 0.03 0.01 -0.03 -0.04 4.32 4.28 3if1B1 THR 110 HG23 -0.06 -0.01 -0.21 -0.04 1.22 0.89 3if1B1 VAL 111 H 0.06 0.19 0.10 -0.55 8.24 8.04 3if1B1 VAL 111 HA 0.04 0.42 0.96 -0.75 4.13 4.80 3if1B1 VAL 111 HB 0.02 0.02 -0.30 -0.04 2.12 1.83 3if1B1 VAL 111 HG13 0.05 0.02 -0.20 -0.04 0.97 0.80 3if1B1 VAL 111 HG23 0.04 -0.06 -0.58 -0.04 0.95 0.31 3if1B1 SER 112 H 0.06 0.27 0.25 -0.55 8.46 8.50 3if1B1 SER 112 HA 0.15 0.14 -0.08 -0.75 4.49 3.95 3if1B1 SER 112 HB2 0.20 0.07 -0.05 -0.04 3.95 4.12 3if1B1 SER 112 HB3 0.20 0.06 -0.10 -0.04 3.93 4.05 3if1B1 SER 113 H 0.06 0.16 0.06 -0.55 8.46 8.19 3if1B1 SER 113 HA 0.01 0.01 0.40 -0.75 4.49 4.16 3if1B1 SER 113 HB2 0.01 0.07 0.33 -0.04 3.95 4.31 3if1B1 SER 113 HB3 -0.02 0.03 0.21 -0.04 3.93 4.11 3if1B1 LYS 114 H -0.03 0.08 -0.53 -0.55 8.42 7.38 3if1B1 LYS 114 HA -0.17 0.06 0.33 -0.75 4.32 3.78 3if1B1 LYS 114 HB2 -1.02 -0.03 -0.11 -0.04 1.87 0.67 3if1B1 LYS 114 HB3 -0.79 0.14 0.03 -0.04 1.79 1.13 3if1B1 LYS 114 HG2 -0.26 0.00 -0.04 -0.04 1.46 1.13 3if1B1 LYS 114 HG3 -0.15 0.02 -0.07 -0.04 1.46 1.22 3if1B1 LYS 114 HD2 -0.47 0.00 -0.07 -0.04 1.69 1.11 3if1B1 LYS 114 HD3 -0.63 -0.02 0.02 -0.04 1.68 1.02 3if1B1 LYS 114 HE2 -0.09 -0.08 -0.04 -0.04 2.99 2.74 3if1B1 LYS 114 HE3 -0.13 -0.01 -0.02 -0.04 2.99 2.78 3if1B1 THR 115 H -0.14 0.11 0.11 -0.55 8.28 7.82 3if1B1 THR 115 HA 0.06 0.08 0.57 -0.75 4.39 4.35 3if1B1 THR 115 HB 0.00 -0.02 0.06 -0.04 4.32 4.32 3if1B1 THR 115 HG23 -0.03 -0.01 0.03 -0.04 1.22 1.17 3if1B1 THR 116 H 0.15 0.06 0.12 -0.55 8.28 8.06 3if1B1 THR 116 HA 0.39 0.15 0.31 -0.75 4.39 4.48 3if1B1 THR 116 HB 0.16 -0.04 0.10 -0.04 4.32 4.50 3if1B1 THR 116 HG23 0.09 -0.02 0.11 -0.04 1.22 1.36 3if1B1 LYS 117 H 0.30 0.76 0.38 -0.55 8.42 9.31 3if1B1 LYS 117 HA 0.11 0.08 0.90 -0.75 4.32 4.66 3if1B1 LYS 117 HB2 0.15 0.06 -0.10 -0.04 1.87 1.94 3if1B1 LYS 117 HB3 0.11 0.11 -0.08 -0.04 1.79 1.89 3if1B1 LYS 117 HG2 0.04 0.02 -0.05 -0.04 1.46 1.43 3if1B1 LYS 117 HG3 0.06 -0.04 0.05 -0.04 1.46 1.48 3if1B1 LYS 117 HD2 0.05 0.06 -0.35 -0.04 1.69 1.41 3if1B1 LYS 117 HD3 0.02 0.05 -0.14 -0.04 1.68 1.56 3if1B1 LYS 117 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.91 3if1B1 LYS 117 HE3 -0.01 -0.08 -0.05 -0.04 2.99 2.81 3if1B1 ALA 118 H 0.09 0.10 0.17 -0.55 8.40 8.21 3if1B1 ALA 118 HA 0.12 0.02 0.60 -0.75 4.34 4.33 3if1B1 ALA 118 HB3 0.05 0.01 0.09 -0.04 1.41 1.53 3if1B1 PRO 119 HA 0.03 0.36 0.26 -0.51 4.44 4.58 3if1B1 PRO 119 HB2 -0.13 -0.03 -0.25 -0.04 2.28 1.83 3if1B1 PRO 119 HB3 -0.12 -0.02 -0.18 -0.04 2.02 1.65 3if1B1 PRO 119 HG2 -0.14 -0.01 -0.14 -0.04 2.03 1.70 3if1B1 PRO 119 HG3 -0.33 -0.01 -0.10 -0.04 2.03 1.54 3if1B1 PRO 119 HD2 -0.02 0.04 0.16 -0.04 3.68 3.83 3if1B1 PRO 119 HD3 -0.34 0.13 0.20 -0.04 3.65 3.60 3if1B1 SER 120 H -0.08 0.65 0.27 -0.55 8.46 8.76 3if1B1 SER 120 HA -0.19 0.14 0.84 -0.75 4.49 4.52 3if1B1 SER 120 HB2 -0.22 -0.00 0.16 -0.04 3.95 3.84 3if1B1 SER 120 HB3 -0.65 -0.01 -0.03 -0.04 3.93 3.19 3if1B1 VAL 121 H -0.26 0.19 0.04 -0.55 8.24 7.66 3if1B1 VAL 121 HA -0.25 0.29 0.99 -0.75 4.13 4.41 3if1B1 VAL 121 HB -0.13 -0.02 0.04 -0.04 2.12 1.98 3if1B1 VAL 121 HG13 -0.12 -0.01 -0.27 -0.04 0.97 0.53 3if1B1 VAL 121 HG23 -0.15 0.00 -0.22 -0.04 0.95 0.55 3if1B1 TYR 122 H -0.09 0.73 0.33 -0.55 8.29 8.70 3if1B1 TYR 122 HA 0.02 0.23 1.00 -0.75 4.56 5.05 3if1B1 TYR 122 HB2 0.03 -0.08 0.10 -0.04 3.06 3.06 3if1B1 TYR 122 HB3 0.03 0.09 0.01 -0.04 2.98 3.06 3if1B1 TYR 122 HD2 0.02 0.02 -0.07 -0.04 7.15 7.09 3if1B1 TYR 122 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.75 3if1B1 PRO 123 HA 0.11 0.09 0.64 -0.51 4.44 4.76 3if1B1 PRO 123 HB2 0.12 -0.00 -0.04 -0.04 2.28 2.31 3if1B1 PRO 123 HB3 0.10 0.02 -0.09 -0.04 2.02 2.01 3if1B1 PRO 123 HG2 0.11 0.02 0.18 -0.04 2.03 2.29 3if1B1 PRO 123 HG3 0.10 0.07 0.12 -0.04 2.03 2.28 3if1B1 PRO 123 HD2 0.19 0.10 0.31 -0.04 3.68 4.24 3if1B1 PRO 123 HD3 0.10 0.15 0.13 -0.04 3.65 3.99 3if1B1 LEU 124 H 0.14 0.72 0.25 -0.55 8.37 8.92 3if1B1 LEU 124 HA 0.07 0.19 0.90 -0.75 4.35 4.76 3if1B1 LEU 124 HB2 0.10 -0.21 0.13 -0.04 1.64 1.62 3if1B1 LEU 124 HB3 0.05 0.04 -0.05 -0.04 1.64 1.65 3if1B1 LEU 124 HG 0.12 0.00 -0.41 -0.04 1.64 1.31 3if1B1 LEU 124 HD13 0.09 -0.02 -0.17 -0.04 0.93 0.78 3if1B1 LEU 124 HD23 0.08 0.05 -0.20 -0.04 0.89 0.78 3if1B1 ALA 125 H 0.07 0.22 0.03 -0.55 8.40 8.17 3if1B1 ALA 125 HA -0.03 0.10 0.74 -0.75 4.34 4.39 3if1B1 ALA 125 HB3 0.17 -0.01 0.04 -0.04 1.41 1.57 3if1B1 PRO 126 HA 0.02 0.01 0.34 -0.51 4.44 4.31 3if1B1 PRO 126 HB2 0.14 -0.00 0.01 -0.04 2.28 2.39 3if1B1 PRO 126 HB3 0.05 -0.01 0.12 -0.04 2.02 2.13 3if1B1 PRO 126 HG2 0.15 -0.01 -0.01 -0.04 2.03 2.12 3if1B1 PRO 126 HG3 -0.11 0.30 0.01 -0.04 2.03 2.19 3if1B1 PRO 126 HD2 0.29 0.06 0.12 -0.04 3.68 4.11 3if1B1 PRO 126 HD3 -0.22 0.13 0.24 -0.04 3.65 3.76 3if1B1 VAL 127 H 0.03 0.08 0.09 -0.55 8.24 7.90 3if1B1 VAL 127 HA 0.04 0.13 0.29 -0.75 4.13 3.84 3if1B1 VAL 127 HB 0.03 -0.01 0.11 -0.04 2.12 2.20 3if1B1 VAL 127 HG13 0.02 0.00 0.05 -0.04 0.97 1.00 3if1B1 VAL 127 HG23 0.02 0.01 0.05 -0.04 0.95 0.99 3if1B1 SER 135 HA 0.02 -0.06 0.27 -0.75 4.49 3.96 3if1B1 SER 135 HB2 0.03 0.04 0.43 -0.04 3.95 4.40 3if1B1 SER 135 HB3 0.04 -0.01 0.08 -0.04 3.93 4.00 3if1B1 VAL 136 H 0.01 0.58 0.23 -0.55 8.24 8.51 3if1B1 VAL 136 HA 0.02 0.14 1.16 -0.75 4.13 4.70 3if1B1 VAL 136 HB 0.12 0.00 0.19 -0.04 2.12 2.39 3if1B1 VAL 136 HG13 0.15 -0.02 -0.15 -0.04 0.97 0.92 3if1B1 VAL 136 HG23 0.10 -0.00 -0.45 -0.04 0.95 0.56 3if1B1 THR 137 H -0.04 0.15 -0.02 -0.55 8.28 7.83 3if1B1 THR 137 HA -0.14 0.25 1.10 -0.75 4.39 4.84 3if1B1 THR 137 HB -0.04 -0.05 0.07 -0.04 4.32 4.25 3if1B1 THR 137 HG23 -0.05 -0.00 -0.22 -0.04 1.22 0.90 3if1B1 LEU 138 H -0.31 0.71 0.39 -0.55 8.37 8.61 3if1B1 LEU 138 HA -0.24 0.25 0.95 -0.75 4.35 4.57 3if1B1 LEU 138 HB2 -0.59 0.01 0.10 -0.04 1.64 1.12 3if1B1 LEU 138 HB3 -0.37 0.00 0.07 -0.04 1.64 1.31 3if1B1 LEU 138 HG -0.84 0.04 0.02 -0.04 1.64 0.83 3if1B1 LEU 138 HD13 -0.86 0.06 -0.39 -0.04 0.93 -0.31 3if1B1 LEU 138 HD23 -1.63 -0.01 -0.07 -0.04 0.89 -0.85 3if1B1 GLY 139 H 0.01 0.59 0.37 -0.55 8.43 8.85 3if1B1 GLY 139 HA2 0.22 0.27 1.12 -0.51 4.01 5.12 3if1B1 GLY 139 HA3 0.12 -0.01 0.32 -0.51 4.01 3.93 3if1B1 CYS 140 H 0.30 0.55 0.37 -0.55 8.50 9.17 3if1B1 CYS 140 HA 0.12 0.20 0.85 -0.75 4.58 4.99 3if1B1 CYS 140 HB2 -0.13 -0.01 -0.18 -0.04 2.97 2.61 3if1B1 CYS 140 HB3 -0.05 -0.06 0.04 -0.04 2.97 2.86 3if1B1 LEU 141 H 0.10 0.75 0.28 -0.55 8.37 8.94 3if1B1 LEU 141 HA 0.09 0.18 1.15 -0.75 4.35 5.02 3if1B1 LEU 141 HB2 0.12 -0.03 -0.04 -0.04 1.64 1.66 3if1B1 LEU 141 HB3 0.21 0.00 0.15 -0.04 1.64 1.96 3if1B1 LEU 141 HG 0.16 -0.00 -0.27 -0.04 1.64 1.48 3if1B1 LEU 141 HD13 0.09 0.03 -0.04 -0.04 0.93 0.96 3if1B1 LEU 141 HD23 0.17 -0.01 -0.07 -0.04 0.89 0.94 3if1B1 VAL 142 H 0.07 0.97 0.38 -0.55 8.24 9.12 3if1B1 VAL 142 HA -0.08 0.27 0.97 -0.75 4.13 4.54 3if1B1 VAL 142 HB 0.05 -0.09 0.14 -0.04 2.12 2.18 3if1B1 VAL 142 HG13 -0.17 -0.00 -0.23 -0.04 0.97 0.52 3if1B1 VAL 142 HG23 -0.09 0.00 -0.27 -0.04 0.95 0.54 3if1B1 LYS 143 H -0.06 0.67 0.30 -0.55 8.42 8.77 3if1B1 LYS 143 HA 0.12 0.13 1.09 -0.75 4.32 4.90 3if1B1 LYS 143 HB2 0.14 -0.04 -0.14 -0.04 1.87 1.79 3if1B1 LYS 143 HB3 0.12 0.03 0.06 -0.04 1.79 1.95 3if1B1 LYS 143 HG2 0.09 0.05 -0.12 -0.04 1.46 1.44 3if1B1 LYS 143 HG3 0.08 -0.04 0.05 -0.04 1.46 1.51 3if1B1 LYS 143 HD2 0.14 -0.02 -0.07 -0.04 1.69 1.71 3if1B1 LYS 143 HD3 0.20 0.01 -0.06 -0.04 1.68 1.79 3if1B1 LYS 143 HE2 0.05 -0.01 -0.04 -0.04 2.99 2.95 3if1B1 LYS 143 HE3 0.06 -0.01 -0.05 -0.04 2.99 2.94 3if1B1 GLY 144 H 0.05 0.25 0.23 -0.55 8.43 8.40 3if1B1 GLY 144 HA2 -0.00 -0.01 0.30 -0.51 4.01 3.79 3if1B1 GLY 144 HA3 0.04 0.01 0.32 -0.51 4.01 3.87 3if1B1 TYR 145 H -0.14 0.35 0.14 -0.55 8.29 8.08 3if1B1 TYR 145 HA -0.02 0.39 0.70 -0.75 4.56 4.87 3if1B1 TYR 145 HB2 -0.61 0.10 0.03 -0.04 3.06 2.54 3if1B1 TYR 145 HB3 -0.21 -0.07 -0.27 -0.04 2.98 2.38 3if1B1 TYR 145 HD2 -0.11 0.11 -0.39 -0.04 7.15 6.71 3if1B1 TYR 145 HE2 -0.10 -0.04 -0.28 -0.04 6.85 6.38 3if1B1 PHE 146 H 0.26 0.57 0.24 -0.55 8.34 8.86 3if1B1 PHE 146 HA 0.30 -0.10 0.36 -0.75 4.62 4.42 3if1B1 PHE 146 HB2 0.03 0.17 -0.10 -0.04 3.15 3.21 3if1B1 PHE 146 HB3 0.08 0.13 -0.03 -0.04 3.06 3.21 3if1B1 PHE 146 HD2 0.03 -0.01 -0.40 -0.04 7.28 6.86 3if1B1 PHE 146 HE2 0.04 -0.01 -0.19 -0.04 7.38 7.18 3if1B1 PHE 146 HZ 0.06 -0.04 -0.14 -0.04 7.32 7.16 3if1B1 PRO 147 HA -1.04 0.07 0.25 -0.51 4.44 3.21 3if1B1 PRO 147 HB2 -0.37 0.03 0.10 -0.04 2.28 2.00 3if1B1 PRO 147 HB3 -1.02 0.01 0.02 -0.04 2.02 0.98 3if1B1 PRO 147 HG2 -0.13 0.16 -0.06 -0.04 2.03 1.96 3if1B1 PRO 147 HG3 -0.14 -0.02 0.03 -0.04 2.03 1.86 3if1B1 PRO 147 HD2 0.03 0.04 0.20 -0.04 3.68 3.91 3if1B1 PRO 147 HD3 0.06 0.09 0.19 -0.04 3.65 3.95 3if1B1 GLU 148 H -0.28 0.07 0.04 -0.55 8.60 7.89 3if1B1 GLU 148 HA 0.00 0.08 0.56 -0.75 4.29 4.18 3if1B1 GLU 148 HB2 -0.22 -0.02 0.04 -0.04 2.09 1.85 3if1B1 GLU 148 HB3 -0.14 0.04 0.00 -0.04 1.99 1.85 3if1B1 GLU 148 HG2 -1.23 -0.01 -0.11 -0.04 2.34 0.94 3if1B1 GLU 148 HG3 -0.70 0.02 -0.05 -0.04 2.34 1.58 3if1B1 PRO 149 HA -0.02 -0.02 0.37 -0.51 4.44 4.26 3if1B1 PRO 149 HB2 -0.03 0.18 0.06 -0.04 2.28 2.45 3if1B1 PRO 149 HB3 -0.03 -0.01 0.05 -0.04 2.02 1.99 3if1B1 PRO 149 HG2 -0.04 0.03 -0.13 -0.04 2.03 1.85 3if1B1 PRO 149 HG3 -0.03 0.02 0.00 -0.04 2.03 1.99 3if1B1 PRO 149 HD2 -0.07 0.03 0.23 -0.04 3.68 3.84 3if1B1 PRO 149 HD3 -0.05 0.10 0.22 -0.04 3.65 3.89 3if1B1 VAL 150 H -0.07 0.14 0.18 -0.55 8.24 7.94 3if1B1 VAL 150 HA -0.07 0.30 0.83 -0.75 4.13 4.44 3if1B1 VAL 150 HB -0.26 0.08 0.03 -0.04 2.12 1.94 3if1B1 VAL 150 HG13 -0.81 -0.02 -0.14 -0.04 0.97 -0.03 3if1B1 VAL 150 HG23 -0.25 -0.04 -0.18 -0.04 0.95 0.45 3if1B1 THR 151 H -0.09 0.55 0.31 -0.55 8.28 8.50 3if1B1 THR 151 HA -0.06 0.18 0.97 -0.75 4.39 4.73 3if1B1 THR 151 HB -0.05 0.04 -0.03 -0.04 4.32 4.24 3if1B1 THR 151 HG23 -0.04 0.01 -0.12 -0.04 1.22 1.03 3if1B1 LEU 152 H -0.07 0.23 0.11 -0.55 8.37 8.09 3if1B1 LEU 152 HA -0.18 0.38 1.11 -0.75 4.35 4.91 3if1B1 LEU 152 HB2 -0.12 -0.03 -0.13 -0.04 1.64 1.31 3if1B1 LEU 152 HB3 -0.09 -0.01 0.02 -0.04 1.64 1.52 3if1B1 LEU 152 HG -0.37 0.07 -0.09 -0.04 1.64 1.21 3if1B1 LEU 152 HD13 -0.13 -0.01 -0.23 -0.04 0.93 0.52 3if1B1 LEU 152 HD23 -0.42 -0.01 -0.41 -0.04 0.89 0.01 3if1B1 THR 153 H -0.25 0.71 0.35 -0.55 8.28 8.55 3if1B1 THR 153 HA -0.06 0.22 0.78 -0.75 4.39 4.57 3if1B1 THR 153 HB -0.06 0.07 -0.28 -0.04 4.32 4.02 3if1B1 THR 153 HG23 -0.07 -0.03 -0.19 -0.04 1.22 0.89 3if1B1 TRP 154 H 0.18 0.31 0.14 -0.55 7.97 8.05 3if1B1 TRP 154 HA -0.01 0.29 1.12 -0.75 4.62 5.25 3if1B1 TRP 154 HB2 -0.02 0.27 0.14 -0.04 3.23 3.58 3if1B1 TRP 154 HB3 -0.02 -0.00 -0.04 -0.04 3.23 3.13 3if1B1 TRP 154 HD1 -0.03 0.04 -0.16 -0.04 7.22 7.03 3if1B1 TRP 154 HE1 -0.01 -0.02 -0.37 -0.04 10.20 9.76 3if1B1 TRP 154 HE3 -0.03 0.01 -0.27 -0.04 7.59 7.25 3if1B1 TRP 154 HZ2 -0.01 0.12 -0.36 -0.04 7.44 7.15 3if1B1 TRP 154 HZ3 -0.07 -0.00 -0.32 -0.04 7.13 6.70 3if1B1 TRP 154 HH2 -0.05 0.14 -0.42 -0.04 7.19 6.81 3if1B1 ASN 155 H 0.19 0.71 0.28 -0.55 8.53 9.17 3if1B1 ASN 155 HA 0.09 0.07 0.31 -0.75 4.76 4.48 3if1B1 ASN 155 HB2 0.13 0.01 -0.10 -0.04 2.88 2.88 3if1B1 ASN 155 HB3 0.08 0.04 0.24 -0.04 2.79 3.11 3if1B1 ASN 155 HD21 0.12 0.36 0.14 -0.04 7.03 7.61 3if1B1 ASN 155 HD22 0.09 -0.03 -0.02 -0.04 7.74 7.74 3if1B1 SER 156 H 0.02 0.11 -0.42 -0.55 8.46 7.63 3if1B1 SER 156 HA -0.00 0.03 0.13 -0.75 4.49 3.90 3if1B1 SER 156 HB2 0.02 0.22 -0.14 -0.04 3.95 4.01 3if1B1 SER 156 HB3 0.01 0.03 0.13 -0.04 3.93 4.06 3if1B1 GLY 157 H 0.06 0.18 -0.48 -0.55 8.43 7.65 3if1B1 GLY 157 HA2 0.06 -0.02 0.24 -0.51 4.01 3.77 3if1B1 GLY 157 HA3 0.03 0.15 0.57 -0.51 4.01 4.25 3if1B1 SER 158 H 0.05 0.42 -0.47 -0.55 8.46 7.92 3if1B1 SER 158 HA 0.03 0.02 0.42 -0.75 4.49 4.21 3if1B1 SER 158 HB2 0.06 -0.05 0.11 -0.04 3.95 4.03 3if1B1 SER 158 HB3 0.04 -0.07 0.05 -0.04 3.93 3.90 3if1B1 LEU 159 H 0.10 0.35 -0.25 -0.55 8.37 8.03 3if1B1 LEU 159 HA 0.02 0.08 0.68 -0.75 4.35 4.38 3if1B1 LEU 159 HB2 0.07 -0.02 -0.10 -0.04 1.64 1.55 3if1B1 LEU 159 HB3 0.15 -0.08 -0.01 -0.04 1.64 1.67 3if1B1 LEU 159 HG -0.13 0.03 -0.25 -0.04 1.64 1.25 3if1B1 LEU 159 HD13 -0.05 -0.00 -0.05 -0.04 0.93 0.79 3if1B1 LEU 159 HD23 -0.11 -0.01 -0.14 -0.04 0.89 0.58 3if1B1 SER 160 H 0.00 0.07 0.16 -0.55 8.46 8.15 3if1B1 SER 160 HA 0.03 0.17 0.90 -0.75 4.49 4.84 3if1B1 SER 160 HB2 -0.00 -0.02 0.05 -0.04 3.95 3.94 3if1B1 SER 160 HB3 0.02 0.16 -0.09 -0.04 3.93 3.98 3if1B1 SER 161 H -0.03 0.01 0.17 -0.55 8.46 8.07 3if1B1 SER 161 HA -0.06 0.05 0.59 -0.75 4.49 4.31 3if1B1 SER 161 HB2 -0.04 0.04 0.06 -0.04 3.95 3.97 3if1B1 SER 161 HB3 -0.03 0.01 0.15 -0.04 3.93 4.02 3if1B1 GLY 162 H -0.10 0.13 0.24 -0.55 8.43 8.16 3if1B1 GLY 162 HA2 -0.07 -0.00 0.35 -0.51 4.01 3.77 3if1B1 GLY 162 HA3 -0.08 0.22 0.60 -0.51 4.01 4.24 3if1B1 VAL 163 H -0.17 0.27 -0.05 -0.55 8.24 7.74 3if1B1 VAL 163 HA -0.15 0.30 1.07 -0.75 4.13 4.60 3if1B1 VAL 163 HB -0.05 0.12 0.11 -0.04 2.12 2.25 3if1B1 VAL 163 HG13 0.17 -0.03 -0.18 -0.04 0.97 0.88 3if1B1 VAL 163 HG23 -0.14 0.03 -0.31 -0.04 0.95 0.48 3if1B1 HIS 164 H 0.04 0.72 0.29 -0.55 8.41 8.91 3if1B1 HIS 164 HA -0.19 0.15 0.88 -0.75 4.63 4.72 3if1B1 HIS 164 HB2 -0.09 -0.03 0.14 -0.04 3.26 3.24 3if1B1 HIS 164 HB3 -0.59 -0.00 -0.00 -0.04 3.20 2.56 3if1B1 HIS 164 HD2 -0.13 -0.00 0.01 -0.04 6.97 6.79 3if1B1 HIS 164 HE1 -0.03 -0.03 -0.11 -0.04 7.75 7.54 3if1B1 THR 165 H -0.14 0.22 0.09 -0.55 8.28 7.90 3if1B1 THR 165 HA 0.03 0.16 1.09 -0.75 4.39 4.91 3if1B1 THR 165 HB -0.02 -0.01 0.14 -0.04 4.32 4.40 3if1B1 THR 165 HG23 0.04 0.01 -0.10 -0.04 1.22 1.13 3if1B1 PHE 166 H 0.26 0.60 0.36 -0.55 8.34 9.02 3if1B1 PHE 166 HA 0.07 0.14 0.62 -0.75 4.62 4.69 3if1B1 PHE 166 HB2 0.07 -0.07 0.13 -0.04 3.15 3.24 3if1B1 PHE 166 HB3 0.06 0.06 0.02 -0.04 3.06 3.16 3if1B1 PHE 166 HD2 0.07 0.06 -0.10 -0.04 7.28 7.27 3if1B1 PHE 166 HE2 0.04 -0.03 -0.06 -0.04 7.38 7.29 3if1B1 PHE 166 HZ -0.04 -0.01 -0.06 -0.04 7.32 7.17 3if1B1 PRO 167 HA 0.09 -0.03 0.39 -0.51 4.44 4.38 3if1B1 PRO 167 HB2 0.11 0.05 0.04 -0.04 2.28 2.44 3if1B1 PRO 167 HB3 0.08 0.01 0.12 -0.04 2.02 2.18 3if1B1 PRO 167 HG2 0.10 0.01 0.11 -0.04 2.03 2.21 3if1B1 PRO 167 HG3 0.07 0.06 0.14 -0.04 2.03 2.25 3if1B1 PRO 167 HD2 0.22 0.07 0.18 -0.04 3.68 4.11 3if1B1 PRO 167 HD3 0.12 0.18 0.32 -0.04 3.65 4.23 3if1B1 ALA 168 H 0.09 0.02 0.20 -0.55 8.40 8.16 3if1B1 ALA 168 HA 0.17 0.21 0.54 -0.75 4.34 4.50 3if1B1 ALA 168 HB3 0.08 -0.03 0.03 -0.04 1.41 1.45 3if1B1 VAL 169 H 0.15 0.51 0.40 -0.55 8.24 8.76 3if1B1 VAL 169 HA 0.14 0.15 0.96 -0.75 4.13 4.63 3if1B1 VAL 169 HB 0.06 -0.02 0.15 -0.04 2.12 2.27 3if1B1 VAL 169 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.83 3if1B1 VAL 169 HG23 0.08 0.05 -0.05 -0.04 0.95 0.99 3if1B1 LEU 170 H 0.05 0.16 0.12 -0.55 8.37 8.16 3if1B1 LEU 170 HA -0.36 0.22 0.68 -0.75 4.35 4.14 3if1B1 LEU 170 HB2 -0.58 0.01 -0.09 -0.04 1.64 0.93 3if1B1 LEU 170 HB3 -0.09 -0.00 0.09 -0.04 1.64 1.60 3if1B1 LEU 170 HG -0.21 -0.08 -0.44 -0.04 1.64 0.87 3if1B1 LEU 170 HD13 -0.65 0.01 -0.37 -0.04 0.93 -0.12 3if1B1 LEU 170 HD23 -0.07 0.00 -0.09 -0.04 0.89 0.69 3if1B1 GLN 171 H -0.18 0.86 0.27 -0.55 8.47 8.88 3if1B1 GLN 171 HA -0.08 0.05 0.61 -0.75 4.36 4.18 3if1B1 GLN 171 HB2 -0.05 -0.03 0.08 -0.04 2.15 2.12 3if1B1 GLN 171 HB3 -0.04 0.04 -0.13 -0.04 2.02 1.84 3if1B1 GLN 171 HG2 -0.04 0.04 0.02 -0.04 2.40 2.37 3if1B1 GLN 171 HG3 -0.06 0.02 0.02 -0.04 2.39 2.32 3if1B1 GLN 171 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.85 3if1B1 GLN 171 HE22 -0.04 -0.01 -0.10 -0.04 7.69 7.49 3if1B1 SER 172 H -0.08 0.15 0.09 -0.55 8.46 8.07 3if1B1 SER 172 HA -0.09 0.02 0.34 -0.75 4.49 4.01 3if1B1 SER 172 HB2 -0.06 -0.04 -0.12 -0.04 3.95 3.69 3if1B1 SER 172 HB3 -0.07 0.16 0.10 -0.04 3.93 4.08 3if1B1 ASP 173 H -0.17 0.03 -0.18 -0.55 8.40 7.52 3if1B1 ASP 173 HA -0.34 -0.04 0.20 -0.75 4.63 3.70 3if1B1 ASP 173 HB2 -0.22 0.33 0.03 -0.04 2.71 2.81 3if1B1 ASP 173 HB3 -0.45 -0.05 0.12 -0.04 2.70 2.29 3if1B1 LEU 174 H -0.21 0.22 -0.61 -0.55 8.37 7.21 3if1B1 LEU 174 HA -0.09 0.28 0.87 -0.75 4.35 4.65 3if1B1 LEU 174 HB2 -0.10 0.13 -0.14 -0.04 1.64 1.49 3if1B1 LEU 174 HB3 -0.08 -0.07 -0.04 -0.04 1.64 1.41 3if1B1 LEU 174 HG -0.02 -0.19 -0.11 -0.04 1.64 1.27 3if1B1 LEU 174 HD13 -0.03 0.04 -0.21 -0.04 0.93 0.70 3if1B1 LEU 174 HD23 -0.02 0.00 -0.05 -0.04 0.89 0.78 3if1B1 TYR 175 H -0.16 0.79 0.29 -0.55 8.29 8.67 3if1B1 TYR 175 HA -0.17 0.25 0.85 -0.75 4.56 4.75 3if1B1 TYR 175 HB2 -1.57 0.06 -0.04 -0.04 3.06 1.47 3if1B1 TYR 175 HB3 -0.60 -0.01 -0.13 -0.04 2.98 2.19 3if1B1 TYR 175 HD2 -0.10 0.12 -0.33 -0.04 7.15 6.81 3if1B1 TYR 175 HE2 -0.08 -0.02 -0.14 -0.04 6.85 6.57 3if1B1 THR 176 H 0.05 0.53 0.40 -0.55 8.28 8.71 3if1B1 THR 176 HA 0.14 0.29 0.90 -0.75 4.39 4.96 3if1B1 THR 176 HB 0.08 -0.00 0.18 -0.04 4.32 4.54 3if1B1 THR 176 HG23 0.02 0.01 -0.08 -0.04 1.22 1.13 3if1B1 LEU 177 H 0.20 0.89 0.41 -0.55 8.37 9.32 3if1B1 LEU 177 HA 0.17 0.18 0.82 -0.75 4.35 4.77 3if1B1 LEU 177 HB2 0.32 -0.07 -0.14 -0.04 1.64 1.71 3if1B1 LEU 177 HB3 0.16 -0.03 0.06 -0.04 1.64 1.79 3if1B1 LEU 177 HG 0.02 -0.07 -0.10 -0.04 1.64 1.45 3if1B1 LEU 177 HD13 0.07 0.01 -0.20 -0.04 0.93 0.77 3if1B1 LEU 177 HD23 0.12 0.07 0.05 -0.04 0.89 1.08 3if1B1 SER 178 H 0.20 0.35 0.25 -0.55 8.46 8.72 3if1B1 SER 178 HA 0.14 0.28 0.94 -0.75 4.49 5.09 3if1B1 SER 178 HB2 0.13 0.02 0.14 -0.04 3.95 4.20 3if1B1 SER 178 HB3 0.09 -0.01 -0.06 -0.04 3.93 3.91 3if1B1 SER 179 H 0.25 0.51 0.39 -0.55 8.46 9.06 3if1B1 SER 179 HA 0.36 0.27 0.89 -0.75 4.49 5.26 3if1B1 SER 179 HB2 0.18 0.01 -0.10 -0.04 3.95 4.00 3if1B1 SER 179 HB3 0.26 -0.06 -0.05 -0.04 3.93 4.04 3if1B1 SER 180 H 0.28 0.56 0.36 -0.55 8.46 9.11 3if1B1 SER 180 HA 0.14 0.28 1.19 -0.75 4.49 5.33 3if1B1 SER 180 HB2 0.05 0.10 0.07 -0.04 3.95 4.13 3if1B1 SER 180 HB3 0.21 -0.06 -0.03 -0.04 3.93 4.01 3if1B1 VAL 181 H -0.37 0.62 0.27 -0.55 8.24 8.21 3if1B1 VAL 181 HA -0.31 0.37 0.90 -0.75 4.13 4.34 3if1B1 VAL 181 HB -1.47 -0.03 -0.18 -0.04 2.12 0.41 3if1B1 VAL 181 HG13 -1.38 -0.03 -0.10 -0.04 0.97 -0.58 3if1B1 VAL 181 HG23 -0.45 0.01 -0.30 -0.04 0.95 0.16 3if1B1 THR 182 H -0.15 0.63 0.26 -0.55 8.28 8.47 3if1B1 THR 182 HA -0.14 0.21 1.12 -0.75 4.39 4.83 3if1B1 THR 182 HB -0.03 -0.05 0.15 -0.04 4.32 4.35 3if1B1 THR 182 HG23 -0.03 0.00 -0.17 -0.04 1.22 0.98 3if1B1 VAL 183 H -0.10 0.58 0.32 -0.55 8.24 8.49 3if1B1 VAL 183 HA -0.05 0.19 0.91 -0.75 4.13 4.43 3if1B1 VAL 183 HB 0.01 -0.14 0.18 -0.04 2.12 2.12 3if1B1 VAL 183 HG13 -0.11 0.01 -0.23 -0.04 0.97 0.59 3if1B1 VAL 183 HG23 -0.00 0.03 -0.11 -0.04 0.95 0.82 3if1B1 THR 184 H 0.02 0.11 0.19 -0.55 8.28 8.04 3if1B1 THR 184 HA 0.02 0.28 0.92 -0.75 4.39 4.85 3if1B1 THR 184 HB 0.02 -0.03 0.14 -0.04 4.32 4.41 3if1B1 THR 184 HG23 0.01 0.04 0.02 -0.04 1.22 1.25 3if1B1 SER 185 H 0.04 0.20 0.19 -0.55 8.46 8.35 3if1B1 SER 185 HA 0.11 0.17 0.34 -0.75 4.49 4.36 3if1B1 SER 185 HB2 0.03 -0.02 0.03 -0.04 3.95 3.95 3if1B1 SER 185 HB3 0.05 0.07 0.09 -0.04 3.93 4.10 3if1B1 SER 186 H 0.03 -0.01 -0.37 -0.55 8.46 7.57 3if1B1 SER 186 HA 0.01 0.15 0.45 -0.75 4.49 4.35 3if1B1 SER 186 HB2 0.02 0.00 -0.05 -0.04 3.95 3.88 3if1B1 SER 186 HB3 0.01 0.03 0.09 -0.04 3.93 4.02 3if1B1 THR 187 H 0.07 0.56 -0.31 -0.55 8.28 8.05 3if1B1 THR 187 HA 0.06 0.09 0.65 -0.75 4.39 4.44 3if1B1 THR 187 HB 0.10 0.11 0.15 -0.04 4.32 4.64 3if1B1 THR 187 HG23 0.07 0.01 -0.08 -0.04 1.22 1.18 3if1B1 TRP 188 H 0.23 0.32 0.04 -0.55 7.97 8.02 3if1B1 TRP 188 HA 0.00 0.20 0.78 -0.75 4.62 4.84 3if1B1 TRP 188 HB2 -0.02 0.01 -0.16 -0.04 3.23 3.02 3if1B1 TRP 188 HB3 -0.02 -0.03 -0.03 -0.04 3.23 3.11 3if1B1 TRP 188 HD1 0.02 0.18 0.04 -0.04 7.22 7.42 3if1B1 TRP 188 HE1 0.04 0.27 0.14 -0.04 10.20 10.61 3if1B1 TRP 188 HE3 -0.01 -0.03 -0.27 -0.04 7.59 7.24 3if1B1 TRP 188 HZ2 0.04 0.01 -0.46 -0.04 7.44 6.99 3if1B1 TRP 188 HZ3 0.01 -0.02 -0.07 -0.04 7.13 7.00 3if1B1 TRP 188 HH2 0.02 -0.05 -0.11 -0.04 7.19 7.01 3if1B1 PRO 189 HA -1.85 0.12 0.27 -0.51 4.44 2.47 3if1B1 PRO 189 HB2 -0.59 0.03 -0.03 -0.04 2.28 1.65 3if1B1 PRO 189 HB3 -1.41 0.05 0.11 -0.04 2.02 0.72 3if1B1 PRO 189 HG2 -0.58 0.01 0.07 -0.04 2.03 1.48 3if1B1 PRO 189 HG3 -1.60 0.01 0.03 -0.04 2.03 0.43 3if1B1 PRO 189 HD2 -0.34 0.04 0.13 -0.04 3.68 3.47 3if1B1 PRO 189 HD3 -0.36 0.20 0.60 -0.04 3.65 4.06 3if1B1 SER 190 H -0.15 0.11 -0.31 -0.55 8.46 7.58 3if1B1 SER 190 HA -0.10 -0.01 0.31 -0.75 4.49 3.94 3if1B1 SER 190 HB2 -0.03 -0.06 0.01 -0.04 3.95 3.83 3if1B1 SER 190 HB3 -0.05 -0.04 -0.01 -0.04 3.93 3.79 3if1B1 GLN 191 H 0.04 0.81 0.16 -0.55 8.47 8.94 3if1B1 GLN 191 HA 0.05 0.01 0.78 -0.75 4.36 4.45 3if1B1 GLN 191 HB2 0.09 0.22 0.18 -0.04 2.15 2.61 3if1B1 GLN 191 HB3 0.09 0.01 -0.04 -0.04 2.02 2.04 3if1B1 GLN 191 HG2 0.03 -0.03 0.01 -0.04 2.40 2.38 3if1B1 GLN 191 HG3 0.04 -0.05 0.06 -0.04 2.39 2.40 3if1B1 GLN 191 HE21 0.03 -0.03 0.02 -0.04 6.97 6.95 3if1B1 GLN 191 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 3if1B1 SER 192 H 0.09 0.06 0.14 -0.55 8.46 8.19 3if1B1 SER 192 HA 0.23 0.14 0.42 -0.75 4.49 4.52 3if1B1 SER 192 HB2 0.13 -0.02 -0.01 -0.04 3.95 4.01 3if1B1 SER 192 HB3 0.09 0.05 0.10 -0.04 3.93 4.13 3if1B1 ILE 193 H 0.35 0.29 0.19 -0.55 8.25 8.54 3if1B1 ILE 193 HA 0.18 0.11 0.78 -0.75 4.18 4.50 3if1B1 ILE 193 HB -0.06 0.03 0.10 -0.04 1.89 1.91 3if1B1 ILE 193 HG12 0.08 0.04 -0.09 -0.04 1.49 1.48 3if1B1 ILE 193 HG13 0.22 0.16 -0.38 -0.04 1.21 1.16 3if1B1 ILE 193 HG23 0.01 -0.02 -0.21 -0.04 0.93 0.66 3if1B1 ILE 193 HD13 -0.20 -0.02 -0.14 -0.04 0.88 0.48 3if1B1 THR 194 H 0.25 0.14 0.14 -0.55 8.28 8.26 3if1B1 THR 194 HA 0.19 0.27 1.10 -0.75 4.39 5.19 3if1B1 THR 194 HB 0.10 0.02 -0.17 -0.04 4.32 4.22 3if1B1 THR 194 HG23 0.10 -0.02 -0.18 -0.04 1.22 1.08 3if1B1 CYS 195 H -0.07 0.79 0.29 -0.55 8.50 8.96 3if1B1 CYS 195 HA -0.91 0.15 0.88 -0.75 4.58 3.95 3if1B1 CYS 195 HB2 -1.07 0.02 -0.01 -0.04 2.97 1.88 3if1B1 CYS 195 HB3 -0.31 0.01 0.16 -0.04 2.97 2.79 3if1B1 ASN 196 H -0.38 0.83 0.40 -0.55 8.53 8.83 3if1B1 ASN 196 HA -0.14 0.29 1.12 -0.75 4.76 5.28 3if1B1 ASN 196 HB2 -0.12 -0.08 0.07 -0.04 2.88 2.71 3if1B1 ASN 196 HB3 -0.08 0.07 -0.02 -0.04 2.79 2.71 3if1B1 ASN 196 HD21 -0.02 -0.04 -0.21 -0.04 7.03 6.72 3if1B1 ASN 196 HD22 -0.05 0.11 -0.17 -0.04 7.74 7.59 3if1B1 VAL 197 H -0.13 0.73 0.32 -0.55 8.24 8.61 3if1B1 VAL 197 HA -0.15 0.36 1.19 -0.75 4.13 4.78 3if1B1 VAL 197 HB -0.14 -0.02 0.00 -0.04 2.12 1.92 3if1B1 VAL 197 HG13 -0.17 -0.01 -0.27 -0.04 0.97 0.47 3if1B1 VAL 197 HG23 -0.20 -0.02 -0.32 -0.04 0.95 0.37 3if1B1 ALA 198 H -0.11 0.58 0.33 -0.55 8.40 8.67 3if1B1 ALA 198 HA -0.05 0.37 1.10 -0.75 4.34 5.00 3if1B1 ALA 198 HB3 -0.06 -0.02 0.05 -0.04 1.41 1.34 3if1B1 HIS 199 H 0.00 0.66 0.16 -0.55 8.41 8.69 3if1B1 HIS 199 HA -0.13 0.28 0.91 -0.75 4.63 4.93 3if1B1 HIS 199 HB2 -0.21 0.02 -0.05 -0.04 3.26 2.98 3if1B1 HIS 199 HB3 -0.09 -0.03 0.18 -0.04 3.20 3.21 3if1B1 HIS 199 HD2 -0.18 0.16 -0.04 -0.04 6.97 6.87 3if1B1 HIS 199 HE1 0.11 0.19 -0.22 -0.04 7.75 7.78 3if1B1 PRO 200 HA -0.11 0.04 0.36 -0.51 4.44 4.22 3if1B1 PRO 200 HB2 -0.15 0.06 0.06 -0.04 2.28 2.20 3if1B1 PRO 200 HB3 -0.09 0.04 0.05 -0.04 2.02 1.98 3if1B1 PRO 200 HG2 -0.08 0.07 0.01 -0.04 2.03 1.99 3if1B1 PRO 200 HG3 -0.07 0.02 0.01 -0.04 2.03 1.94 3if1B1 PRO 200 HD2 -0.14 0.38 0.15 -0.04 3.68 4.03 3if1B1 PRO 200 HD3 -0.08 0.09 -0.30 -0.04 3.65 3.32 3if1B1 ALA 201 H -0.51 0.21 -0.21 -0.55 8.40 7.34 3if1B1 ALA 201 HA -0.15 0.04 0.30 -0.75 4.34 3.77 3if1B1 ALA 201 HB3 -0.31 0.02 -0.00 -0.04 1.41 1.08 3if1B1 SER 202 H -0.32 0.24 -0.33 -0.55 8.46 7.50 3if1B1 SER 202 HA 0.02 0.20 0.82 -0.75 4.49 4.78 3if1B1 SER 202 HB2 0.12 -0.02 0.07 -0.04 3.95 4.07 3if1B1 SER 202 HB3 0.24 0.01 -0.25 -0.04 3.93 3.89 3if1B1 SER 203 H -0.09 0.36 -0.22 -0.55 8.46 7.97 3if1B1 SER 203 HA -0.04 -0.04 0.29 -0.75 4.49 3.94 3if1B1 SER 203 HB2 -0.01 0.16 0.00 -0.04 3.95 4.06 3if1B1 SER 203 HB3 -0.02 -0.09 0.17 -0.04 3.93 3.95 3if1B1 THR 204 H 0.01 0.28 -0.11 -0.55 8.28 7.91 3if1B1 THR 204 HA -0.00 0.25 1.08 -0.75 4.39 4.96 3if1B1 THR 204 HB -0.00 0.03 0.01 -0.04 4.32 4.32 3if1B1 THR 204 HG23 0.06 0.03 -0.16 -0.04 1.22 1.11 3if1B1 LYS 205 H -0.02 0.29 0.12 -0.55 8.42 8.26 3if1B1 LYS 205 HA -0.04 0.27 0.89 -0.75 4.32 4.68 3if1B1 LYS 205 HB2 -0.02 0.00 0.09 -0.04 1.87 1.90 3if1B1 LYS 205 HB3 -0.03 -0.02 -0.03 -0.04 1.79 1.68 3if1B1 LYS 205 HG2 -0.04 0.03 0.04 -0.04 1.46 1.45 3if1B1 LYS 205 HG3 -0.03 -0.01 -0.19 -0.04 1.46 1.18 3if1B1 LYS 205 HD2 -0.02 0.00 -0.06 -0.04 1.69 1.57 3if1B1 LYS 205 HD3 -0.03 -0.01 -0.07 -0.04 1.68 1.53 3if1B1 LYS 205 HE2 -0.03 -0.00 -0.07 -0.04 2.99 2.85 3if1B1 LYS 205 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.85 3if1B1 VAL 206 H -0.06 0.63 0.25 -0.55 8.24 8.51 3if1B1 VAL 206 HA -0.03 0.18 0.96 -0.75 4.13 4.48 3if1B1 VAL 206 HB -0.05 0.03 -0.07 -0.04 2.12 1.98 3if1B1 VAL 206 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.82 3if1B1 VAL 206 HG23 -0.08 -0.02 -0.09 -0.04 0.95 0.72 3if1B1 ASP 207 H -0.03 0.24 0.16 -0.55 8.40 8.22 3if1B1 ASP 207 HA -0.07 0.36 1.04 -0.75 4.63 5.20 3if1B1 ASP 207 HB2 -0.01 -0.00 0.11 -0.04 2.71 2.77 3if1B1 ASP 207 HB3 -0.01 -0.03 -0.08 -0.04 2.70 2.53 3if1B1 LYS 208 H -0.08 0.64 0.22 -0.55 8.42 8.65 3if1B1 LYS 208 HA 0.02 0.19 1.01 -0.75 4.32 4.79 3if1B1 LYS 208 HB2 -0.05 -0.05 0.05 -0.04 1.87 1.78 3if1B1 LYS 208 HB3 0.03 0.03 -0.06 -0.04 1.79 1.75 3if1B1 LYS 208 HG2 -0.03 -0.08 -0.23 -0.04 1.46 1.07 3if1B1 LYS 208 HG3 -0.00 0.14 -0.20 -0.04 1.46 1.35 3if1B1 LYS 208 HD2 0.05 0.01 0.09 -0.04 1.69 1.79 3if1B1 LYS 208 HD3 0.02 0.04 0.13 -0.04 1.68 1.83 3if1B1 LYS 208 HE2 0.06 0.16 0.14 -0.04 2.99 3.32 3if1B1 LYS 208 HE3 0.05 -0.05 0.08 -0.04 2.99 3.03 3if1B1 LYS 209 H 0.06 0.20 0.10 -0.55 8.42 8.22 3if1B1 LYS 209 HA 0.13 0.05 0.78 -0.75 4.32 4.53 3if1B1 LYS 209 HB2 0.08 -0.04 0.02 -0.04 1.87 1.89 3if1B1 LYS 209 HB3 0.09 0.01 0.08 -0.04 1.79 1.93 3if1B1 LYS 209 HG2 0.18 0.10 -0.39 -0.04 1.46 1.31 3if1B1 LYS 209 HG3 0.17 -0.01 -0.07 -0.04 1.46 1.51 3if1B1 LYS 209 HD2 0.09 -0.04 -0.06 -0.04 1.69 1.64 3if1B1 LYS 209 HD3 0.09 -0.00 -0.07 -0.04 1.68 1.65 3if1B1 LYS 209 HE2 0.14 0.11 -0.06 -0.04 2.99 3.14 3if1B1 LYS 209 HE3 0.13 -0.10 -0.02 -0.04 2.99 2.96 3if1B1 ILE 210 H 0.21 0.57 0.36 -0.55 8.25 8.84 3if1B1 ILE 210 HA 0.17 0.05 0.62 -0.75 4.18 4.27 3if1B1 ILE 210 HB 0.02 -0.01 0.18 -0.04 1.89 2.04 3if1B1 ILE 210 HG12 0.26 0.09 0.09 -0.04 1.49 1.89 3if1B1 ILE 210 HG13 0.12 -0.04 -0.04 -0.04 1.21 1.20 3if1B1 ILE 210 HG23 -0.05 -0.01 -0.20 -0.04 0.93 0.63 3if1B1 ILE 210 HD13 0.21 -0.01 -0.07 -0.04 0.88 0.97 3if1B1 GLU 211 H 0.20 0.21 0.18 -0.55 8.60 8.65 3if1B1 GLU 211 HA 0.25 0.17 0.80 -0.75 4.29 4.76 3if1B1 GLU 211 HB2 0.12 0.01 0.09 -0.04 2.09 2.27 3if1B1 GLU 211 HB3 0.09 0.03 0.02 -0.04 1.99 2.09 3if1B1 GLU 211 HG2 0.14 0.08 -0.12 -0.04 2.34 2.39 3if1B1 GLU 211 HG3 0.09 -0.02 0.02 -0.04 2.34 2.39 3if1B1 PRO 212 HA 0.43 0.09 0.11 -0.51 4.44 4.56 3if1B1 PRO 212 HB2 -0.05 0.01 0.05 -0.04 2.28 2.24 3if1B1 PRO 212 HB3 -0.16 0.04 0.07 -0.04 2.02 1.93 3if1B1 PRO 212 HG2 -0.25 0.02 0.06 -0.04 2.03 1.82 3if1B1 PRO 212 HG3 -0.78 0.04 0.08 -0.04 2.03 1.32 3if1B1 PRO 212 HD2 -0.01 0.07 0.15 -0.04 3.68 3.84 3if1B1 PRO 212 HD3 -0.04 0.23 0.23 -0.04 3.65 4.04