============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 14 1.040 20.880 51.421 17.901 -99.200 -91.000 TRP6 14 1.020 22.112 49.413 17.675 -99.200 -91.000 HIS 20 0.900 30.490 58.639 18.828 -99.200 -91.000 TYR 24 0.840 25.924 60.692 18.765 -99.200 -91.000 PHE 33 1.000 18.238 67.756 31.713 -99.200 -91.000 PHE 36 1.000 12.699 72.831 24.522 -99.200 -91.000 TYR 42 0.840 8.859 66.156 35.228 -99.200 -91.000 PHE 43 1.000 15.933 64.197 34.501 -99.200 -91.000 HIS 45 0.900 17.022 63.453 44.596 -99.200 -91.000 PHE 46 1.000 19.884 62.210 37.638 -99.200 -91.000 HIS 50 0.900 29.602 69.911 28.740 -99.200 -91.000 HIS 58 0.900 18.710 59.010 33.525 -99.200 -91.000 HIS 72 0.900 12.359 43.833 22.447 -99.200 -91.000 HIS 87 0.900 10.387 57.479 32.026 -99.200 -91.000 HIS 89 0.900 0.812 54.302 36.738 -99.200 -91.000 PHE 98 1.000 7.541 60.964 28.417 -99.200 -91.000 HIS 103 0.900 13.571 70.187 18.347 -99.200 -91.000 HIS 112 0.900 27.141 64.611 17.841 -99.200 -91.000 PHE 117 1.000 18.125 64.512 10.927 -99.200 -91.000 HIS 122 0.900 13.588 65.632 10.622 -99.200 -91.000 PHE 128 1.000 12.769 54.467 17.603 -99.200 -91.000 TYR 140 0.840 0.947 60.617 32.258 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d17A1 VAL 1 HA 0.03 -0.05 0.22 -0.75 4.13 3.58 3d17A1 VAL 1 HB 0.01 0.05 0.08 -0.04 2.12 2.21 3d17A1 VAL 1 HG13 0.01 -0.02 -0.02 -0.04 0.97 0.89 3d17A1 VAL 1 HG23 0.02 0.06 -0.09 -0.04 0.95 0.89 3d17A1 LEU 2 H 0.04 0.07 0.05 -0.55 8.37 7.98 3d17A1 LEU 2 HA 0.03 0.12 0.54 -0.75 4.35 4.28 3d17A1 LEU 2 HB2 0.04 -0.02 -0.10 -0.04 1.64 1.52 3d17A1 LEU 2 HB3 0.05 -0.11 0.09 -0.04 1.64 1.63 3d17A1 LEU 2 HG 0.11 0.02 0.04 -0.04 1.64 1.76 3d17A1 LEU 2 HD13 0.17 -0.00 -0.07 -0.04 0.93 0.98 3d17A1 LEU 2 HD23 0.09 0.02 -0.15 -0.04 0.89 0.81 3d17A1 SER 3 H 0.02 0.07 0.17 -0.55 8.46 8.17 3d17A1 SER 3 HA 0.01 0.24 0.43 -0.75 4.49 4.42 3d17A1 SER 3 HB2 0.00 0.08 0.15 -0.04 3.95 4.14 3d17A1 SER 3 HB3 0.01 0.12 0.17 -0.04 3.93 4.19 3d17A1 PRO 4 HA -0.00 0.11 0.37 -0.51 4.44 4.41 3d17A1 PRO 4 HB2 -0.00 0.00 0.03 -0.04 2.28 2.26 3d17A1 PRO 4 HB3 -0.00 0.07 0.10 -0.04 2.02 2.15 3d17A1 PRO 4 HG2 -0.00 0.07 0.10 -0.04 2.03 2.15 3d17A1 PRO 4 HG3 -0.00 0.12 0.12 -0.04 2.03 2.22 3d17A1 PRO 4 HD2 0.00 0.05 0.20 -0.04 3.68 3.89 3d17A1 PRO 4 HD3 0.00 0.21 0.25 -0.04 3.65 4.07 3d17A1 ALA 5 H -0.00 0.07 -0.45 -0.55 8.40 7.48 3d17A1 ALA 5 HA -0.00 0.11 0.43 -0.75 4.34 4.12 3d17A1 ALA 5 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 3d17A1 ASP 6 H 0.00 0.04 -0.09 -0.55 8.40 7.81 3d17A1 ASP 6 HA 0.01 -0.00 0.32 -0.75 4.63 4.20 3d17A1 ASP 6 HB2 0.02 0.09 0.10 -0.04 2.71 2.88 3d17A1 ASP 6 HB3 0.03 0.09 0.06 -0.04 2.70 2.84 3d17A1 LYS 7 H -0.00 0.52 -0.42 -0.55 8.42 7.96 3d17A1 LYS 7 HA -0.05 0.02 0.38 -0.75 4.32 3.92 3d17A1 LYS 7 HB2 -0.02 0.12 0.09 -0.04 1.87 2.02 3d17A1 LYS 7 HB3 -0.04 -0.00 -0.01 -0.04 1.79 1.70 3d17A1 LYS 7 HG2 -0.00 -0.05 -0.06 -0.04 1.46 1.30 3d17A1 LYS 7 HG3 0.00 0.14 -0.26 -0.04 1.46 1.30 3d17A1 LYS 7 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.55 3d17A1 LYS 7 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.57 3d17A1 LYS 7 HE2 0.01 -0.07 -0.12 -0.04 2.99 2.77 3d17A1 LYS 7 HE3 0.01 0.30 -0.14 -0.04 2.99 3.11 3d17A1 THR 8 H -0.01 0.53 -0.01 -0.55 8.28 8.23 3d17A1 THR 8 HA -0.01 -0.00 0.36 -0.75 4.39 3.99 3d17A1 THR 8 HB -0.00 0.07 0.19 -0.04 4.32 4.53 3d17A1 THR 8 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.11 3d17A1 ASN 9 H -0.01 0.63 -0.21 -0.55 8.53 8.40 3d17A1 ASN 9 HA 0.01 0.01 0.40 -0.75 4.76 4.42 3d17A1 ASN 9 HB2 -0.00 0.12 0.07 -0.04 2.88 3.03 3d17A1 ASN 9 HB3 0.00 -0.08 -0.02 -0.04 2.79 2.66 3d17A1 ASN 9 HD21 -0.01 -0.03 -0.10 -0.04 7.03 6.86 3d17A1 ASN 9 HD22 -0.01 -0.07 -0.14 -0.04 7.74 7.48 3d17A1 VAL 10 H -0.04 0.57 -0.12 -0.55 8.24 8.09 3d17A1 VAL 10 HA -0.05 -0.00 0.49 -0.75 4.13 3.81 3d17A1 VAL 10 HB -0.19 0.09 0.26 -0.04 2.12 2.24 3d17A1 VAL 10 HG13 -0.62 -0.02 -0.14 -0.04 0.97 0.15 3d17A1 VAL 10 HG23 -0.15 0.02 -0.02 -0.04 0.95 0.76 3d17A1 LYS 11 H -0.06 0.67 0.11 -0.55 8.42 8.58 3d17A1 LYS 11 HA 0.07 -0.01 0.33 -0.75 4.32 3.96 3d17A1 LYS 11 HB2 0.00 0.07 0.03 -0.04 1.87 1.93 3d17A1 LYS 11 HB3 0.02 -0.02 0.04 -0.04 1.79 1.78 3d17A1 LYS 11 HG2 -0.16 -0.04 0.02 -0.04 1.46 1.24 3d17A1 LYS 11 HG3 -0.09 0.14 0.06 -0.04 1.46 1.53 3d17A1 LYS 11 HD2 -0.09 0.02 -0.03 -0.04 1.69 1.54 3d17A1 LYS 11 HD3 -0.05 -0.03 -0.06 -0.04 1.68 1.51 3d17A1 LYS 11 HE2 -0.20 0.02 -0.07 -0.04 2.99 2.70 3d17A1 LYS 11 HE3 -0.10 0.00 -0.02 -0.04 2.99 2.83 3d17A1 ALA 12 H 0.03 0.43 -0.58 -0.55 8.40 7.74 3d17A1 ALA 12 HA 0.07 0.01 0.48 -0.75 4.34 4.15 3d17A1 ALA 12 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 3d17A1 ALA 13 H 0.06 0.60 0.01 -0.55 8.40 8.52 3d17A1 ALA 13 HA 0.06 -0.03 0.43 -0.75 4.34 4.05 3d17A1 ALA 13 HB3 0.08 0.01 0.13 -0.04 1.41 1.59 3d17A1 TRP 14 H 0.20 0.91 -0.02 -0.55 7.97 8.52 3d17A1 TRP 14 HA -0.01 -0.04 0.35 -0.75 4.62 4.16 3d17A1 TRP 14 HB2 -0.10 -0.03 -0.01 -0.04 3.23 3.06 3d17A1 TRP 14 HB3 -0.07 0.09 0.06 -0.04 3.23 3.27 3d17A1 TRP 14 HD1 -0.01 -0.02 -0.03 -0.04 7.22 7.12 3d17A1 TRP 14 HE1 -0.01 -0.00 -0.01 -0.04 10.20 10.14 3d17A1 TRP 14 HE3 -0.04 0.14 -0.16 -0.04 7.59 7.49 3d17A1 TRP 14 HZ2 -0.02 -0.02 -0.02 -0.04 7.44 7.34 3d17A1 TRP 14 HZ3 -0.03 -0.00 -0.04 -0.04 7.13 7.01 3d17A1 TRP 14 HH2 -0.03 -0.02 -0.03 -0.04 7.19 7.08 3d17A1 GLY 15 H 0.18 0.40 -0.56 -0.55 8.43 7.90 3d17A1 GLY 15 HA2 -0.16 -0.06 0.36 -0.51 4.01 3.65 3d17A1 GLY 15 HA3 0.03 0.07 0.34 -0.51 4.01 3.93 3d17A1 LYS 16 H -0.03 0.43 -0.00 -0.55 8.42 8.27 3d17A1 LYS 16 HA -0.05 -0.03 0.37 -0.75 4.32 3.86 3d17A1 LYS 16 HB2 0.01 0.10 0.20 -0.04 1.87 2.14 3d17A1 LYS 16 HB3 0.02 -0.03 0.00 -0.04 1.79 1.74 3d17A1 LYS 16 HG2 0.00 -0.01 0.07 -0.04 1.46 1.47 3d17A1 LYS 16 HG3 0.03 -0.02 0.04 -0.04 1.46 1.47 3d17A1 LYS 16 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 3d17A1 LYS 16 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 3d17A1 LYS 16 HE2 0.01 0.05 0.04 -0.04 2.99 3.04 3d17A1 LYS 16 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 3d17A1 VAL 17 H -0.09 0.50 -0.08 -0.55 8.24 8.03 3d17A1 VAL 17 HA -0.07 -0.04 0.28 -0.75 4.13 3.55 3d17A1 VAL 17 HB -0.30 0.13 0.11 -0.04 2.12 2.01 3d17A1 VAL 17 HG13 -0.28 -0.06 -0.23 -0.04 0.97 0.36 3d17A1 VAL 17 HG23 0.12 0.05 -0.02 -0.04 0.95 1.06 3d17A1 GLY 18 H -0.66 0.67 -0.20 -0.55 8.43 7.71 3d17A1 GLY 18 HA2 -0.82 0.04 0.36 -0.51 4.01 3.08 3d17A1 GLY 18 HA3 -0.39 0.05 0.39 -0.51 4.01 3.55 3d17A1 ALA 19 H -0.27 0.21 0.30 -0.55 8.40 8.09 3d17A1 ALA 19 HA -0.20 0.05 0.52 -0.75 4.34 3.96 3d17A1 ALA 19 HB3 -0.27 0.01 0.15 -0.04 1.41 1.26 3d17A1 HIS 20 H -0.34 0.63 0.07 -0.55 8.41 8.22 3d17A1 HIS 20 HA -0.27 0.02 0.51 -0.75 4.63 4.14 3d17A1 HIS 20 HB2 -0.86 0.22 0.11 -0.04 3.26 2.70 3d17A1 HIS 20 HB3 -1.55 -0.13 0.08 -0.04 3.20 1.55 3d17A1 HIS 20 HD2 -0.11 0.15 0.09 -0.04 6.97 7.05 3d17A1 HIS 20 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72 3d17A1 ALA 21 H -0.29 0.42 -0.73 -0.55 8.40 7.27 3d17A1 ALA 21 HA -0.12 -0.01 0.23 -0.75 4.34 3.67 3d17A1 ALA 21 HB3 -0.07 0.02 -0.01 -0.04 1.41 1.31 3d17A1 GLY 22 H -0.06 0.25 -0.26 -0.55 8.43 7.81 3d17A1 GLY 22 HA2 0.02 0.08 0.44 -0.51 4.01 4.05 3d17A1 GLY 22 HA3 0.00 0.02 0.26 -0.51 4.01 3.78 3d17A1 GLU 23 H -0.02 0.14 -0.16 -0.55 8.60 8.01 3d17A1 GLU 23 HA 0.08 -0.02 0.39 -0.75 4.29 3.99 3d17A1 GLU 23 HB2 0.11 -0.02 0.14 -0.04 2.09 2.28 3d17A1 GLU 23 HB3 0.10 0.11 0.26 -0.04 1.99 2.42 3d17A1 GLU 23 HG2 0.28 -0.01 -0.22 -0.04 2.34 2.35 3d17A1 GLU 23 HG3 0.16 -0.04 -0.00 -0.04 2.34 2.42 3d17A1 TYR 24 H 0.12 0.60 0.00 -0.55 8.29 8.46 3d17A1 TYR 24 HA -0.15 -0.03 0.30 -0.75 4.56 3.93 3d17A1 TYR 24 HB2 -0.04 0.09 -0.01 -0.04 3.06 3.07 3d17A1 TYR 24 HB3 -0.13 -0.03 -0.08 -0.04 2.98 2.70 3d17A1 TYR 24 HD2 -0.07 -0.08 -0.08 -0.04 7.15 6.88 3d17A1 TYR 24 HE2 0.01 -0.00 -0.04 -0.04 6.85 6.77 3d17A1 GLY 25 H 0.09 0.65 -0.27 -0.55 8.43 8.36 3d17A1 GLY 25 HA2 0.03 -0.08 0.40 -0.51 4.01 3.85 3d17A1 GLY 25 HA3 0.04 0.30 0.45 -0.51 4.01 4.30 3d17A1 ALA 26 H 0.05 0.62 0.01 -0.55 8.40 8.54 3d17A1 ALA 26 HA 0.03 0.01 0.55 -0.75 4.34 4.18 3d17A1 ALA 26 HB3 0.04 0.01 0.14 -0.04 1.41 1.57 3d17A1 GLU 27 H 0.00 0.47 -0.20 -0.55 8.60 8.33 3d17A1 GLU 27 HA -0.07 -0.02 0.42 -0.75 4.29 3.86 3d17A1 GLU 27 HB2 -0.04 -0.01 0.02 -0.04 2.09 2.03 3d17A1 GLU 27 HB3 -0.14 0.14 0.10 -0.04 1.99 2.04 3d17A1 GLU 27 HG2 -0.10 -0.02 -0.13 -0.04 2.34 2.04 3d17A1 GLU 27 HG3 -0.04 -0.05 0.00 -0.04 2.34 2.21 3d17A1 ALA 28 H -0.07 0.70 -0.07 -0.55 8.40 8.41 3d17A1 ALA 28 HA -0.13 0.07 0.28 -0.75 4.34 3.81 3d17A1 ALA 28 HB3 -0.08 0.05 0.01 -0.04 1.41 1.34 3d17A1 LEU 29 H -0.11 0.39 -0.34 -0.55 8.37 7.76 3d17A1 LEU 29 HA -0.49 0.03 0.44 -0.75 4.35 3.57 3d17A1 LEU 29 HB2 -0.05 0.13 0.18 -0.04 1.64 1.85 3d17A1 LEU 29 HB3 -0.20 -0.05 -0.02 -0.04 1.64 1.32 3d17A1 LEU 29 HG -0.08 0.14 0.02 -0.04 1.64 1.68 3d17A1 LEU 29 HD13 0.11 -0.01 -0.11 -0.04 0.93 0.87 3d17A1 LEU 29 HD23 -0.22 -0.01 -0.05 -0.04 0.89 0.57 3d17A1 GLU 30 H -0.08 0.64 -0.02 -0.55 8.60 8.60 3d17A1 GLU 30 HA 0.20 -0.01 0.33 -0.75 4.29 4.04 3d17A1 GLU 30 HB2 -0.01 -0.07 0.07 -0.04 2.09 2.04 3d17A1 GLU 30 HB3 -0.06 0.12 0.17 -0.04 1.99 2.18 3d17A1 GLU 30 HG2 0.00 0.05 -0.33 -0.04 2.34 2.02 3d17A1 GLU 30 HG3 0.05 -0.03 -0.02 -0.04 2.34 2.30 3d17A1 ARG 31 H -0.11 0.76 -0.30 -0.55 8.46 8.27 3d17A1 ARG 31 HA -0.03 -0.02 0.39 -0.75 4.34 3.92 3d17A1 ARG 31 HB2 -0.10 0.17 0.13 -0.04 1.90 2.06 3d17A1 ARG 31 HB3 -0.05 -0.08 0.01 -0.04 1.80 1.64 3d17A1 ARG 31 HG2 -0.06 -0.09 -0.01 -0.04 1.67 1.48 3d17A1 ARG 31 HG3 -0.08 0.24 0.00 -0.04 1.67 1.79 3d17A1 ARG 31 HD2 -0.14 -0.02 -0.22 -0.04 3.22 2.79 3d17A1 ARG 31 HD3 -0.12 -0.01 -0.04 -0.04 3.22 3.00 3d17A1 MET 32 H -0.23 0.43 -0.32 -0.55 8.47 7.79 3d17A1 MET 32 HA 0.17 0.00 0.41 -0.75 4.52 4.34 3d17A1 MET 32 HB2 -0.21 0.06 0.10 -0.04 2.15 2.06 3d17A1 MET 32 HB3 -0.65 0.12 0.19 -0.04 2.03 1.65 3d17A1 MET 32 HG2 -0.08 0.01 -0.31 -0.04 2.63 2.21 3d17A1 MET 32 HG3 -0.07 -0.06 -0.09 -0.04 2.56 2.29 3d17A1 MET 32 HE3 -0.14 0.00 -0.09 -0.04 2.10 1.84 3d17A1 PHE 33 H -0.56 0.61 -0.01 -0.55 8.34 7.83 3d17A1 PHE 33 HA 0.06 -0.02 0.22 -0.75 4.62 4.13 3d17A1 PHE 33 HB2 -0.02 0.08 0.02 -0.04 3.15 3.19 3d17A1 PHE 33 HB3 0.00 -0.03 0.03 -0.04 3.06 3.02 3d17A1 PHE 33 HD2 -0.04 -0.07 -0.22 -0.04 7.28 6.90 3d17A1 PHE 33 HE2 -0.24 0.01 -0.16 -0.04 7.38 6.95 3d17A1 PHE 33 HZ -1.31 -0.03 -0.08 -0.04 7.32 5.86 3d17A1 LEU 34 H 0.07 0.31 -0.65 -0.55 8.37 7.57 3d17A1 LEU 34 HA 0.06 0.08 0.62 -0.75 4.35 4.37 3d17A1 LEU 34 HB2 0.04 0.26 0.13 -0.04 1.64 2.03 3d17A1 LEU 34 HB3 -0.00 -0.02 -0.03 -0.04 1.64 1.54 3d17A1 LEU 34 HG 0.06 -0.02 -0.03 -0.04 1.64 1.62 3d17A1 LEU 34 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.89 3d17A1 LEU 34 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 3d17A1 SER 35 H -0.03 0.53 0.03 -0.55 8.46 8.45 3d17A1 SER 35 HA -0.27 0.06 0.54 -0.75 4.49 4.07 3d17A1 SER 35 HB2 -0.48 0.04 0.10 -0.04 3.95 3.56 3d17A1 SER 35 HB3 -0.77 -0.08 0.10 -0.04 3.93 3.13 3d17A1 PHE 36 H 0.12 0.58 -0.29 -0.55 8.34 8.20 3d17A1 PHE 36 HA 0.03 0.13 0.73 -0.75 4.62 4.76 3d17A1 PHE 36 HB2 0.02 -0.02 0.16 -0.04 3.15 3.27 3d17A1 PHE 36 HB3 0.02 -0.08 0.07 -0.04 3.06 3.04 3d17A1 PHE 36 HD2 -0.01 0.07 0.01 -0.04 7.28 7.32 3d17A1 PHE 36 HE2 0.02 -0.00 -0.04 -0.04 7.38 7.31 3d17A1 PHE 36 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.22 3d17A1 PRO 37 HA 0.15 0.26 0.47 -0.51 4.44 4.82 3d17A1 PRO 37 HB2 0.07 -0.04 0.00 -0.04 2.28 2.27 3d17A1 PRO 37 HB3 0.07 0.03 0.13 -0.04 2.02 2.20 3d17A1 PRO 37 HG2 0.03 -0.01 0.04 -0.04 2.03 2.05 3d17A1 PRO 37 HG3 0.04 0.24 0.05 -0.04 2.03 2.32 3d17A1 PRO 37 HD2 0.07 0.02 0.09 -0.04 3.68 3.81 3d17A1 PRO 37 HD3 0.00 0.29 -0.30 -0.04 3.65 3.60 3d17A1 THR 38 H 0.14 0.13 -0.37 -0.55 8.28 7.63 3d17A1 THR 38 HA 0.10 0.08 0.41 -0.75 4.39 4.22 3d17A1 THR 38 HB 0.11 0.01 0.07 -0.04 4.32 4.47 3d17A1 THR 38 HG23 0.08 0.01 0.02 -0.04 1.22 1.28 3d17A1 THR 39 H 0.21 0.52 -0.36 -0.55 8.28 8.11 3d17A1 THR 39 HA 0.28 0.09 0.54 -0.75 4.39 4.54 3d17A1 THR 39 HB 0.19 -0.04 0.03 -0.04 4.32 4.46 3d17A1 THR 39 HG23 0.02 -0.02 -0.03 -0.04 1.22 1.14 3d17A1 LYS 40 H 0.23 0.50 -0.21 -0.55 8.42 8.39 3d17A1 LYS 40 HA 0.05 0.05 0.45 -0.75 4.32 4.12 3d17A1 LYS 40 HB2 0.07 0.14 0.15 -0.04 1.87 2.19 3d17A1 LYS 40 HB3 -0.06 0.01 0.03 -0.04 1.79 1.73 3d17A1 LYS 40 HG2 -0.24 -0.07 0.06 -0.04 1.46 1.17 3d17A1 LYS 40 HG3 0.24 -0.00 0.14 -0.04 1.46 1.80 3d17A1 LYS 40 HD2 -0.02 -0.05 0.04 -0.04 1.69 1.62 3d17A1 LYS 40 HD3 0.07 0.01 0.03 -0.04 1.68 1.75 3d17A1 LYS 40 HE2 0.10 0.03 0.22 -0.04 2.99 3.30 3d17A1 LYS 40 HE3 0.06 0.07 0.13 -0.04 2.99 3.21 3d17A1 THR 41 H 0.12 0.22 -0.27 -0.55 8.28 7.80 3d17A1 THR 41 HA -0.02 0.03 0.26 -0.75 4.39 3.92 3d17A1 THR 41 HB 0.03 0.15 0.12 -0.04 4.32 4.58 3d17A1 THR 41 HG23 -0.26 -0.01 -0.13 -0.04 1.22 0.78 3d17A1 TYR 42 H 0.28 0.23 -0.70 -0.55 8.29 7.55 3d17A1 TYR 42 HA -0.19 0.11 0.49 -0.75 4.56 4.22 3d17A1 TYR 42 HB2 -0.08 0.17 0.05 -0.04 3.06 3.15 3d17A1 TYR 42 HB3 -0.51 -0.05 0.07 -0.04 2.98 2.45 3d17A1 TYR 42 HD2 -0.07 0.03 0.00 -0.04 7.15 7.07 3d17A1 TYR 42 HE2 -0.01 0.13 -0.23 -0.04 6.85 6.70 3d17A1 PHE 43 H 0.10 0.81 -0.37 -0.55 8.34 8.33 3d17A1 PHE 43 HA -0.25 0.11 0.85 -0.75 4.62 4.57 3d17A1 PHE 43 HB2 -0.35 0.09 0.20 -0.04 3.15 3.05 3d17A1 PHE 43 HB3 -0.52 -0.17 0.09 -0.04 3.06 2.43 3d17A1 PHE 43 HD2 -0.82 0.04 -0.03 -0.04 7.28 6.43 3d17A1 PHE 43 HE2 -0.16 -0.01 -0.06 -0.04 7.38 7.10 3d17A1 PHE 43 HZ 0.07 -0.04 -0.07 -0.04 7.32 7.23 3d17A1 PRO 44 HA 0.00 0.09 0.36 -0.51 4.44 4.39 3d17A1 PRO 44 HB2 -0.30 -0.21 0.17 -0.04 2.28 1.90 3d17A1 PRO 44 HB3 -0.03 0.02 0.07 -0.04 2.02 2.05 3d17A1 PRO 44 HG2 -0.21 0.02 0.06 -0.04 2.03 1.85 3d17A1 PRO 44 HG3 -0.13 0.20 0.07 -0.04 2.03 2.14 3d17A1 PRO 44 HD2 -0.31 0.00 0.04 -0.04 3.68 3.37 3d17A1 PRO 44 HD3 -0.22 0.23 -0.60 -0.04 3.65 3.03 3d17A1 HIS 45 H -0.31 0.12 0.01 -0.55 8.41 7.69 3d17A1 HIS 45 HA 0.05 0.03 0.30 -0.75 4.63 4.26 3d17A1 HIS 45 HB2 0.16 -0.02 -0.03 -0.04 3.26 3.34 3d17A1 HIS 45 HB3 0.02 -0.02 0.02 -0.04 3.20 3.18 3d17A1 HIS 45 HD2 0.07 -0.01 0.00 -0.04 6.97 6.99 3d17A1 HIS 45 HE1 0.01 0.02 0.02 -0.04 7.75 7.76 3d17A1 PHE 46 H 0.57 0.04 -0.61 -0.55 8.34 7.79 3d17A1 PHE 46 HA 0.04 -0.09 0.35 -0.75 4.62 4.16 3d17A1 PHE 46 HB2 0.03 0.25 0.02 -0.04 3.15 3.41 3d17A1 PHE 46 HB3 -0.07 -0.10 -0.18 -0.04 3.06 2.67 3d17A1 PHE 46 HD2 0.01 -0.09 -0.21 -0.04 7.28 6.95 3d17A1 PHE 46 HE2 -0.01 0.08 -0.05 -0.04 7.38 7.36 3d17A1 PHE 46 HZ -0.12 -0.00 -0.03 -0.04 7.32 7.13 3d17A1 ASP 47 H 0.02 0.05 0.14 -0.55 8.40 8.06 3d17A1 ASP 47 HA 0.03 0.26 0.78 -0.75 4.63 4.94 3d17A1 ASP 47 HB2 0.02 -0.00 0.11 -0.04 2.71 2.79 3d17A1 ASP 47 HB3 0.02 0.12 0.11 -0.04 2.70 2.90 3d17A1 LEU 48 H -0.03 0.49 -0.12 -0.55 8.37 8.16 3d17A1 LEU 48 HA -0.01 -0.04 0.29 -0.75 4.35 3.83 3d17A1 LEU 48 HB2 -0.16 0.01 0.19 -0.04 1.64 1.64 3d17A1 LEU 48 HB3 -0.37 -0.04 0.04 -0.04 1.64 1.23 3d17A1 LEU 48 HG -0.12 0.16 0.10 -0.04 1.64 1.74 3d17A1 LEU 48 HD13 -0.45 0.01 0.05 -0.04 0.93 0.50 3d17A1 LEU 48 HD23 -0.43 -0.00 -0.06 -0.04 0.89 0.36 3d17A1 SER 49 H 0.03 0.62 0.26 -0.55 8.46 8.82 3d17A1 SER 49 HA 0.05 0.14 0.72 -0.75 4.49 4.65 3d17A1 SER 49 HB2 0.05 0.07 -0.00 -0.04 3.95 4.03 3d17A1 SER 49 HB3 0.03 0.01 0.00 -0.04 3.93 3.94 3d17A1 HIS 50 H 0.15 0.16 0.13 -0.55 8.41 8.31 3d17A1 HIS 50 HA 0.05 0.01 0.34 -0.75 4.63 4.27 3d17A1 HIS 50 HB2 0.03 0.06 0.13 -0.04 3.26 3.44 3d17A1 HIS 50 HB3 0.02 0.01 0.09 -0.04 3.20 3.28 3d17A1 HIS 50 HD2 0.02 0.04 -0.01 -0.04 6.97 6.98 3d17A1 HIS 50 HE1 0.03 0.00 -0.05 -0.04 7.75 7.69 3d17A1 GLY 51 H -0.11 0.14 0.14 -0.55 8.43 8.05 3d17A1 GLY 51 HA2 0.13 0.00 0.31 -0.51 4.01 3.94 3d17A1 GLY 51 HA3 0.20 0.15 0.61 -0.51 4.01 4.46 3d17A1 SER 52 H 0.07 0.74 -0.22 -0.55 8.46 8.49 3d17A1 SER 52 HA 0.04 0.00 0.42 -0.75 4.49 4.20 3d17A1 SER 52 HB2 0.04 0.26 0.38 -0.04 3.95 4.60 3d17A1 SER 52 HB3 0.05 -0.17 0.14 -0.04 3.93 3.92 3d17A1 ALA 53 H 0.03 0.21 0.30 -0.55 8.40 8.39 3d17A1 ALA 53 HA 0.04 0.10 0.47 -0.75 4.34 4.20 3d17A1 ALA 53 HB3 0.01 0.04 0.15 -0.04 1.41 1.56 3d17A1 GLN 54 H -0.00 0.13 -0.21 -0.55 8.47 7.84 3d17A1 GLN 54 HA -0.06 0.11 0.38 -0.75 4.36 4.04 3d17A1 GLN 54 HB2 -0.04 -0.01 -0.02 -0.04 2.15 2.04 3d17A1 GLN 54 HB3 -0.58 0.06 -0.05 -0.04 2.02 1.40 3d17A1 GLN 54 HG2 -0.29 0.05 0.01 -0.04 2.40 2.14 3d17A1 GLN 54 HG3 -0.12 -0.04 0.06 -0.04 2.39 2.25 3d17A1 GLN 54 HE21 -0.17 0.22 -0.14 -0.04 6.97 6.84 3d17A1 GLN 54 HE22 -0.33 -0.01 -0.06 -0.04 7.69 7.26 3d17A1 VAL 55 H 0.11 0.23 -0.35 -0.55 8.24 7.69 3d17A1 VAL 55 HA 0.28 0.12 0.50 -0.75 4.13 4.28 3d17A1 VAL 55 HB 0.09 0.13 0.02 -0.04 2.12 2.32 3d17A1 VAL 55 HG13 0.15 -0.00 -0.10 -0.04 0.97 0.98 3d17A1 VAL 55 HG23 0.10 -0.01 -0.12 -0.04 0.95 0.88 3d17A1 LYS 56 H 0.09 0.45 -0.12 -0.55 8.42 8.29 3d17A1 LYS 56 HA 0.07 0.08 0.54 -0.75 4.32 4.25 3d17A1 LYS 56 HB2 0.05 0.01 -0.03 -0.04 1.87 1.86 3d17A1 LYS 56 HB3 0.06 0.02 0.14 -0.04 1.79 1.97 3d17A1 LYS 56 HG2 0.05 -0.00 -0.04 -0.04 1.46 1.42 3d17A1 LYS 56 HG3 0.05 0.00 -0.04 -0.04 1.46 1.43 3d17A1 LYS 56 HD2 0.04 0.00 -0.06 -0.04 1.69 1.63 3d17A1 LYS 56 HD3 0.05 0.00 -0.51 -0.04 1.68 1.18 3d17A1 LYS 56 HE2 0.03 -0.02 -0.11 -0.04 2.99 2.85 3d17A1 LYS 56 HE3 0.04 0.01 -0.05 -0.04 2.99 2.94 3d17A1 GLY 57 H 0.09 0.95 0.06 -0.55 8.43 8.99 3d17A1 GLY 57 HA2 0.08 0.03 0.35 -0.51 4.01 3.96 3d17A1 GLY 57 HA3 0.09 0.08 0.32 -0.51 4.01 4.00 3d17A1 HIS 58 H 0.28 0.23 -0.65 -0.55 8.41 7.72 3d17A1 HIS 58 HA 0.17 0.06 0.65 -0.75 4.63 4.75 3d17A1 HIS 58 HB2 0.47 0.23 0.15 -0.04 3.26 4.07 3d17A1 HIS 58 HB3 0.23 0.05 0.06 -0.04 3.20 3.49 3d17A1 HIS 58 HD2 0.13 0.02 -0.10 -0.04 6.97 6.98 3d17A1 HIS 58 HE1 0.20 0.02 -0.01 -0.04 7.75 7.91 3d17A1 GLY 59 H 0.15 0.41 -0.34 -0.55 8.43 8.10 3d17A1 GLY 59 HA2 0.04 0.02 0.22 -0.51 4.01 3.78 3d17A1 GLY 59 HA3 0.06 0.05 0.30 -0.51 4.01 3.90 3d17A1 LYS 60 H 0.05 0.03 -1.21 -0.55 8.42 6.75 3d17A1 LYS 60 HA 0.03 0.05 0.73 -0.75 4.32 4.38 3d17A1 LYS 60 HB2 0.05 0.08 0.01 -0.04 1.87 1.97 3d17A1 LYS 60 HB3 0.05 0.31 0.11 -0.04 1.79 2.22 3d17A1 LYS 60 HG2 0.04 -0.03 -0.09 -0.04 1.46 1.33 3d17A1 LYS 60 HG3 0.03 -0.08 0.05 -0.04 1.46 1.42 3d17A1 LYS 60 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 3d17A1 LYS 60 HD3 0.04 0.05 0.02 -0.04 1.68 1.75 3d17A1 LYS 60 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 3d17A1 LYS 60 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 3d17A1 LYS 61 H -0.02 0.20 0.02 -0.55 8.42 8.07 3d17A1 LYS 61 HA 0.01 0.03 0.41 -0.75 4.32 4.02 3d17A1 LYS 61 HB2 -0.36 0.11 0.21 -0.04 1.87 1.79 3d17A1 LYS 61 HB3 -0.05 -0.02 0.05 -0.04 1.79 1.73 3d17A1 LYS 61 HG2 0.06 -0.03 0.07 -0.04 1.46 1.52 3d17A1 LYS 61 HG3 0.08 0.17 0.18 -0.04 1.46 1.86 3d17A1 LYS 61 HD2 0.43 0.00 0.04 -0.04 1.69 2.12 3d17A1 LYS 61 HD3 0.16 -0.01 0.02 -0.04 1.68 1.81 3d17A1 LYS 61 HE2 0.13 -0.01 -0.00 -0.04 2.99 3.06 3d17A1 LYS 61 HE3 0.21 0.01 -0.04 -0.04 2.99 3.12 3d17A1 VAL 62 H -0.11 0.45 -0.19 -0.55 8.24 7.84 3d17A1 VAL 62 HA 0.00 0.07 0.43 -0.75 4.13 3.89 3d17A1 VAL 62 HB 0.02 -0.02 -0.05 -0.04 2.12 2.03 3d17A1 VAL 62 HG13 -0.04 0.04 -0.02 -0.04 0.97 0.90 3d17A1 VAL 62 HG23 0.00 0.04 -0.07 -0.04 0.95 0.88 3d17A1 ALA 63 H 0.03 0.24 -0.41 -0.55 8.40 7.71 3d17A1 ALA 63 HA 0.11 0.01 0.28 -0.75 4.34 3.98 3d17A1 ALA 63 HB3 0.07 0.06 -0.06 -0.04 1.41 1.44 3d17A1 ASP 64 H 0.06 0.58 -0.23 -0.55 8.40 8.26 3d17A1 ASP 64 HA 0.11 0.01 0.39 -0.75 4.63 4.39 3d17A1 ASP 64 HB2 0.05 0.10 0.12 -0.04 2.71 2.94 3d17A1 ASP 64 HB3 0.06 -0.03 -0.01 -0.04 2.70 2.68 3d17A1 ALA 65 H 0.05 0.49 -0.18 -0.55 8.40 8.21 3d17A1 ALA 65 HA 0.05 -0.01 0.34 -0.75 4.34 3.97 3d17A1 ALA 65 HB3 0.05 0.05 0.14 -0.04 1.41 1.61 3d17A1 LEU 66 H 0.09 0.73 -0.18 -0.55 8.37 8.46 3d17A1 LEU 66 HA 0.11 -0.02 0.34 -0.75 4.35 4.02 3d17A1 LEU 66 HB2 0.17 0.16 0.09 -0.04 1.64 2.02 3d17A1 LEU 66 HB3 0.28 -0.07 -0.04 -0.04 1.64 1.76 3d17A1 LEU 66 HG 0.07 0.10 -0.02 -0.04 1.64 1.75 3d17A1 LEU 66 HD13 0.12 -0.02 -0.11 -0.04 0.93 0.88 3d17A1 LEU 66 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 3d17A1 THR 67 H 0.11 0.56 -0.22 -0.55 8.28 8.17 3d17A1 THR 67 HA -0.30 -0.03 0.41 -0.75 4.39 3.71 3d17A1 THR 67 HB 0.05 0.19 0.22 -0.04 4.32 4.74 3d17A1 THR 67 HG23 -0.35 -0.03 -0.10 -0.04 1.22 0.70 3d17A1 ASN 68 H -0.00 0.70 -0.10 -0.55 8.53 8.59 3d17A1 ASN 68 HA -0.13 -0.03 0.39 -0.75 4.76 4.24 3d17A1 ASN 68 HB2 0.02 -0.02 0.07 -0.04 2.88 2.91 3d17A1 ASN 68 HB3 0.05 0.20 0.10 -0.04 2.79 3.10 3d17A1 ASN 68 HD21 0.16 -0.02 0.02 -0.04 7.03 7.15 3d17A1 ASN 68 HD22 0.06 -0.02 0.01 -0.04 7.74 7.75 3d17A1 ALA 69 H 0.03 0.36 -0.51 -0.55 8.40 7.73 3d17A1 ALA 69 HA 0.08 -0.01 0.31 -0.75 4.34 3.97 3d17A1 ALA 69 HB3 0.13 0.06 0.05 -0.04 1.41 1.62 3d17A1 VAL 70 H -0.04 0.51 -0.08 -0.55 8.24 8.08 3d17A1 VAL 70 HA -0.09 -0.04 0.34 -0.75 4.13 3.58 3d17A1 VAL 70 HB -0.53 0.16 0.16 -0.04 2.12 1.87 3d17A1 VAL 70 HG13 -0.36 -0.03 -0.12 -0.04 0.97 0.43 3d17A1 VAL 70 HG23 -0.41 0.01 -0.02 -0.04 0.95 0.49 3d17A1 ALA 71 H -0.33 0.56 -0.17 -0.55 8.40 7.92 3d17A1 ALA 71 HA -0.32 -0.03 0.35 -0.75 4.34 3.59 3d17A1 ALA 71 HB3 -0.58 0.03 0.09 -0.04 1.41 0.92 3d17A1 HIS 72 H -0.25 0.47 -0.38 -0.55 8.41 7.70 3d17A1 HIS 72 HA -0.03 0.13 0.87 -0.75 4.63 4.85 3d17A1 HIS 72 HB2 -0.01 0.05 0.08 -0.04 3.26 3.33 3d17A1 HIS 72 HB3 -0.02 -0.05 0.13 -0.04 3.20 3.22 3d17A1 HIS 72 HD2 -0.03 0.01 -0.11 -0.04 6.97 6.80 3d17A1 HIS 72 HE1 -0.03 -0.03 0.01 -0.04 7.75 7.66 3d17A1 VAL 73 H -0.02 0.51 -0.29 -0.55 8.24 7.89 3d17A1 VAL 73 HA 0.09 0.07 0.33 -0.75 4.13 3.87 3d17A1 VAL 73 HB 0.03 0.07 0.14 -0.04 2.12 2.31 3d17A1 VAL 73 HG13 -0.01 0.02 -0.03 -0.04 0.97 0.91 3d17A1 VAL 73 HG23 0.08 -0.02 -0.03 -0.04 0.95 0.94 3d17A1 ASP 74 H 0.03 0.13 -0.33 -0.55 8.40 7.68 3d17A1 ASP 74 HA 0.02 0.07 0.41 -0.75 4.63 4.37 3d17A1 ASP 74 HB2 0.01 0.00 0.06 -0.04 2.71 2.75 3d17A1 ASP 74 HB3 0.01 -0.02 0.08 -0.04 2.70 2.73 3d17A1 ASP 75 H 0.06 0.68 -0.61 -0.55 8.40 7.98 3d17A1 ASP 75 HA 0.01 0.11 0.67 -0.75 4.63 4.67 3d17A1 ASP 75 HB2 0.00 0.10 -0.08 -0.04 2.71 2.69 3d17A1 ASP 75 HB3 0.01 -0.02 0.04 -0.04 2.70 2.69 3d17A1 MET 76 H 0.02 0.25 0.07 -0.55 8.47 8.26 3d17A1 MET 76 HA 0.04 0.11 0.57 -0.75 4.52 4.49 3d17A1 MET 76 HB2 0.01 0.11 0.13 -0.04 2.15 2.35 3d17A1 MET 76 HB3 -0.02 -0.01 -0.09 -0.04 2.03 1.87 3d17A1 MET 76 HG2 0.01 -0.09 -0.01 -0.04 2.63 2.49 3d17A1 MET 76 HG3 0.06 0.14 -0.08 -0.04 2.56 2.64 3d17A1 MET 76 HE3 0.08 0.03 -0.02 -0.04 2.10 2.16 3d17A1 PRO 77 HA -0.04 0.07 0.39 -0.51 4.44 4.36 3d17A1 PRO 77 HB2 -0.02 0.01 -0.00 -0.04 2.28 2.22 3d17A1 PRO 77 HB3 -0.03 0.06 0.07 -0.04 2.02 2.09 3d17A1 PRO 77 HG2 -0.02 0.09 0.06 -0.04 2.03 2.12 3d17A1 PRO 77 HG3 -0.03 0.08 0.07 -0.04 2.03 2.10 3d17A1 PRO 77 HD2 -0.01 0.08 -0.01 -0.04 3.68 3.69 3d17A1 PRO 77 HD3 -0.01 0.11 0.17 -0.04 3.65 3.88 3d17A1 ASN 78 H -0.03 0.18 -0.43 -0.55 8.53 7.70 3d17A1 ASN 78 HA -0.04 0.12 0.69 -0.75 4.76 4.78 3d17A1 ASN 78 HB2 -0.04 -0.01 0.03 -0.04 2.88 2.82 3d17A1 ASN 78 HB3 -0.07 0.08 0.08 -0.04 2.79 2.85 3d17A1 ASN 78 HD21 -0.09 -0.02 -0.07 -0.04 7.03 6.81 3d17A1 ASN 78 HD22 -0.13 0.04 -0.07 -0.04 7.74 7.54 3d17A1 ALA 79 H -0.05 0.33 0.04 -0.55 8.40 8.17 3d17A1 ALA 79 HA -0.10 0.01 0.36 -0.75 4.34 3.86 3d17A1 ALA 79 HB3 0.05 0.02 0.11 -0.04 1.41 1.55 3d17A1 LEU 80 H -0.02 0.60 -0.26 -0.55 8.37 8.15 3d17A1 LEU 80 HA 0.01 0.15 0.87 -0.75 4.35 4.62 3d17A1 LEU 80 HB2 -0.03 0.21 -0.01 -0.04 1.64 1.77 3d17A1 LEU 80 HB3 -0.03 -0.08 -0.15 -0.04 1.64 1.34 3d17A1 LEU 80 HG -0.00 -0.06 -0.04 -0.04 1.64 1.49 3d17A1 LEU 80 HD13 0.03 0.06 -0.29 -0.04 0.93 0.69 3d17A1 LEU 80 HD23 -0.06 0.01 -0.08 -0.04 0.89 0.72 3d17A1 SER 81 H -0.03 0.32 -0.28 -0.55 8.46 7.93 3d17A1 SER 81 HA -0.05 -0.01 0.37 -0.75 4.49 4.04 3d17A1 SER 81 HB2 -0.04 0.28 0.37 -0.04 3.95 4.52 3d17A1 SER 81 HB3 -0.03 -0.03 0.05 -0.04 3.93 3.88 3d17A1 ALA 82 H -0.01 0.18 -0.62 -0.55 8.40 7.40 3d17A1 ALA 82 HA -0.01 -0.00 0.40 -0.75 4.34 3.98 3d17A1 ALA 82 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 3d17A1 LEU 83 H 0.03 0.38 0.08 -0.55 8.37 8.31 3d17A1 LEU 83 HA 0.09 -0.00 0.47 -0.75 4.35 4.15 3d17A1 LEU 83 HB2 0.07 0.09 0.10 -0.04 1.64 1.85 3d17A1 LEU 83 HB3 0.28 -0.03 0.00 -0.04 1.64 1.84 3d17A1 LEU 83 HG 0.10 -0.01 0.02 -0.04 1.64 1.72 3d17A1 LEU 83 HD13 0.21 -0.01 0.02 -0.04 0.93 1.11 3d17A1 LEU 83 HD23 0.05 -0.01 0.07 -0.04 0.89 0.96 3d17A1 SER 84 H -0.01 0.37 -0.39 -0.55 8.46 7.87 3d17A1 SER 84 HA -0.05 0.11 0.45 -0.75 4.49 4.24 3d17A1 SER 84 HB2 -0.11 0.03 0.21 -0.04 3.95 4.04 3d17A1 SER 84 HB3 -0.13 -0.08 0.04 -0.04 3.93 3.71 3d17A1 ASP 85 H -0.12 0.50 0.06 -0.55 8.40 8.30 3d17A1 ASP 85 HA -0.53 -0.03 0.38 -0.75 4.63 3.69 3d17A1 ASP 85 HB2 -0.06 0.15 0.17 -0.04 2.71 2.92 3d17A1 ASP 85 HB3 -0.03 -0.04 0.00 -0.04 2.70 2.59 3d17A1 LEU 86 H -0.05 0.34 -0.35 -0.55 8.37 7.76 3d17A1 LEU 86 HA -0.04 -0.05 0.44 -0.75 4.35 3.94 3d17A1 LEU 86 HB2 -0.05 0.06 0.14 -0.04 1.64 1.76 3d17A1 LEU 86 HB3 -0.12 0.11 0.21 -0.04 1.64 1.81 3d17A1 LEU 86 HG -0.07 -0.03 0.01 -0.04 1.64 1.51 3d17A1 LEU 86 HD13 -0.36 -0.01 -0.01 -0.04 0.93 0.51 3d17A1 LEU 86 HD23 -0.13 -0.01 -0.18 -0.04 0.89 0.54 3d17A1 HIS 87 H 0.03 0.70 0.12 -0.55 8.41 8.72 3d17A1 HIS 87 HA 0.07 -0.04 0.38 -0.75 4.63 4.28 3d17A1 HIS 87 HB2 0.12 0.17 0.20 -0.04 3.26 3.71 3d17A1 HIS 87 HB3 0.42 -0.05 -0.02 -0.04 3.20 3.50 3d17A1 HIS 87 HD2 0.03 -0.00 -0.01 -0.04 6.97 6.93 3d17A1 HIS 87 HE1 0.10 -0.05 -0.00 -0.04 7.75 7.75 3d17A1 ALA 88 H -0.05 0.87 0.02 -0.55 8.40 8.69 3d17A1 ALA 88 HA -0.31 0.03 0.46 -0.75 4.34 3.76 3d17A1 ALA 88 HB3 -0.61 -0.01 -0.04 -0.04 1.41 0.71 3d17A1 HIS 89 H -0.23 0.32 0.02 -0.55 8.41 7.96 3d17A1 HIS 89 HA -0.08 0.06 0.46 -0.75 4.63 4.31 3d17A1 HIS 89 HB2 -0.05 0.18 0.34 -0.04 3.26 3.69 3d17A1 HIS 89 HB3 -0.04 -0.05 0.09 -0.04 3.20 3.16 3d17A1 HIS 89 HD2 -0.16 0.03 -0.14 -0.04 6.97 6.65 3d17A1 HIS 89 HE1 -0.04 -0.04 0.04 -0.04 7.75 7.66 3d17A1 LYS 90 H 0.11 0.14 0.17 -0.55 8.42 8.29 3d17A1 LYS 90 HA 0.03 -0.05 0.38 -0.75 4.32 3.94 3d17A1 LYS 90 HB2 0.02 -0.09 0.15 -0.04 1.87 1.91 3d17A1 LYS 90 HB3 -0.00 0.09 0.29 -0.04 1.79 2.13 3d17A1 LYS 90 HG2 -0.01 -0.09 -0.00 -0.04 1.46 1.31 3d17A1 LYS 90 HG3 -0.01 0.10 -0.27 -0.04 1.46 1.23 3d17A1 LYS 90 HD2 0.01 0.05 -0.02 -0.04 1.69 1.69 3d17A1 LYS 90 HD3 0.01 -0.06 0.02 -0.04 1.68 1.61 3d17A1 LYS 90 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.88 3d17A1 LYS 90 HE3 -0.01 0.03 -0.07 -0.04 2.99 2.90 3d17A1 LEU 91 H 0.02 0.77 -0.06 -0.55 8.37 8.56 3d17A1 LEU 91 HA 0.02 0.03 0.52 -0.75 4.35 4.16 3d17A1 LEU 91 HB2 0.07 0.11 0.15 -0.04 1.64 1.92 3d17A1 LEU 91 HB3 0.08 -0.06 0.01 -0.04 1.64 1.63 3d17A1 LEU 91 HG -0.08 0.01 -0.12 -0.04 1.64 1.41 3d17A1 LEU 91 HD13 -0.26 -0.04 -0.10 -0.04 0.93 0.49 3d17A1 LEU 91 HD23 -0.08 -0.00 -0.03 -0.04 0.89 0.73 3d17A1 ARG 92 H 0.12 0.25 -0.37 -0.55 8.46 7.90 3d17A1 ARG 92 HA 0.26 0.28 0.43 -0.75 4.34 4.55 3d17A1 ARG 92 HB2 0.11 0.13 -0.10 -0.04 1.90 2.00 3d17A1 ARG 92 HB3 0.17 -0.18 0.25 -0.04 1.80 2.01 3d17A1 ARG 92 HG2 0.16 -0.06 0.10 -0.04 1.67 1.82 3d17A1 ARG 92 HG3 0.10 0.40 -0.00 -0.04 1.67 2.13 3d17A1 ARG 92 HD2 0.07 -0.11 0.03 -0.04 3.22 3.17 3d17A1 ARG 92 HD3 0.06 -0.08 0.01 -0.04 3.22 3.16 3d17A1 VAL 93 H 0.29 0.53 0.06 -0.55 8.24 8.57 3d17A1 VAL 93 HA -0.05 0.04 0.51 -0.75 4.13 3.87 3d17A1 VAL 93 HB 0.17 -0.02 -0.02 -0.04 2.12 2.20 3d17A1 VAL 93 HG13 -0.87 0.00 -0.17 -0.04 0.97 -0.11 3d17A1 VAL 93 HG23 0.01 0.03 -0.04 -0.04 0.95 0.90 3d17A1 ASP 94 H 0.04 0.14 0.18 -0.55 8.40 8.22 3d17A1 ASP 94 HA -0.00 0.14 0.41 -0.75 4.63 4.43 3d17A1 ASP 94 HB2 0.14 0.13 0.18 -0.04 2.71 3.12 3d17A1 ASP 94 HB3 -0.04 -0.15 0.12 -0.04 2.70 2.60 3d17A1 PRO 95 HA 0.38 0.10 0.36 -0.51 4.44 4.77 3d17A1 PRO 95 HB2 -0.06 -0.02 0.01 -0.04 2.28 2.17 3d17A1 PRO 95 HB3 -0.03 0.05 0.06 -0.04 2.02 2.06 3d17A1 PRO 95 HG2 -0.34 0.05 0.08 -0.04 2.03 1.78 3d17A1 PRO 95 HG3 -0.54 0.15 0.11 -0.04 2.03 1.71 3d17A1 PRO 95 HD2 -0.13 0.02 0.20 -0.04 3.68 3.73 3d17A1 PRO 95 HD3 -0.25 0.25 0.25 -0.04 3.65 3.86 3d17A1 VAL 96 H -0.03 0.16 -0.22 -0.55 8.24 7.60 3d17A1 VAL 96 HA -0.03 0.08 0.39 -0.75 4.13 3.81 3d17A1 VAL 96 HB -0.03 0.04 0.07 -0.04 2.12 2.15 3d17A1 VAL 96 HG13 -0.04 0.01 -0.09 -0.04 0.97 0.80 3d17A1 VAL 96 HG23 -0.06 0.00 -0.03 -0.04 0.95 0.83 3d17A1 ASN 97 H -0.12 0.44 -0.44 -0.55 8.53 7.87 3d17A1 ASN 97 HA -0.21 0.00 0.36 -0.75 4.76 4.16 3d17A1 ASN 97 HB2 -0.42 0.36 0.06 -0.04 2.88 2.84 3d17A1 ASN 97 HB3 -0.38 -0.03 -0.01 -0.04 2.79 2.32 3d17A1 ASN 97 HD21 0.04 0.02 -0.04 -0.04 7.03 7.02 3d17A1 ASN 97 HD22 -0.53 0.04 0.04 -0.04 7.74 7.24 3d17A1 PHE 98 H 0.02 0.45 -0.29 -0.55 8.34 7.96 3d17A1 PHE 98 HA -0.12 0.04 0.45 -0.75 4.62 4.23 3d17A1 PHE 98 HB2 -0.08 0.19 0.09 -0.04 3.15 3.30 3d17A1 PHE 98 HB3 -0.10 -0.06 0.04 -0.04 3.06 2.90 3d17A1 PHE 98 HD2 -0.11 -0.03 -0.02 -0.04 7.28 7.08 3d17A1 PHE 98 HE2 -0.20 0.08 -0.15 -0.04 7.38 7.07 3d17A1 PHE 98 HZ -0.06 0.01 -0.12 -0.04 7.32 7.10 3d17A1 LYS 99 H -0.00 0.38 -0.36 -0.55 8.42 7.88 3d17A1 LYS 99 HA 0.00 0.07 0.54 -0.75 4.32 4.17 3d17A1 LYS 99 HB2 -0.03 0.10 0.16 -0.04 1.87 2.06 3d17A1 LYS 99 HB3 -0.06 0.00 -0.01 -0.04 1.79 1.68 3d17A1 LYS 99 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.39 3d17A1 LYS 99 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.44 3d17A1 LYS 99 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 3d17A1 LYS 99 HD3 -0.00 0.03 -0.05 -0.04 1.68 1.62 3d17A1 LYS 99 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.90 3d17A1 LYS 99 HE3 -0.03 -0.00 -0.00 -0.04 2.99 2.92 3d17A1 LEU 100 H -0.17 0.31 -0.13 -0.55 8.37 7.83 3d17A1 LEU 100 HA -0.32 0.02 0.37 -0.75 4.35 3.66 3d17A1 LEU 100 HB2 -0.33 0.12 0.16 -0.04 1.64 1.55 3d17A1 LEU 100 HB3 -0.78 0.00 0.00 -0.04 1.64 0.83 3d17A1 LEU 100 HG -0.29 0.22 0.01 -0.04 1.64 1.54 3d17A1 LEU 100 HD13 -0.36 -0.01 -0.07 -0.04 0.93 0.45 3d17A1 LEU 100 HD23 -0.86 -0.01 -0.05 -0.04 0.89 -0.07 3d17A1 LEU 101 H -0.15 0.50 -0.15 -0.55 8.37 8.03 3d17A1 LEU 101 HA -0.12 0.07 0.38 -0.75 4.35 3.92 3d17A1 LEU 101 HB2 -0.15 0.06 0.07 -0.04 1.64 1.58 3d17A1 LEU 101 HB3 -0.07 0.05 0.07 -0.04 1.64 1.65 3d17A1 LEU 101 HG -0.05 -0.05 -0.23 -0.04 1.64 1.26 3d17A1 LEU 101 HD13 -0.15 0.00 -0.12 -0.04 0.93 0.63 3d17A1 LEU 101 HD23 -0.04 0.00 -0.07 -0.04 0.89 0.74 3d17A1 SER 102 H -0.02 0.41 -0.24 -0.55 8.46 8.06 3d17A1 SER 102 HA 0.00 -0.03 0.31 -0.75 4.49 4.02 3d17A1 SER 102 HB2 0.02 0.15 0.14 -0.04 3.95 4.22 3d17A1 SER 102 HB3 0.03 -0.08 -0.04 -0.04 3.93 3.80 3d17A1 HIS 103 H 0.08 0.60 -0.15 -0.55 8.41 8.39 3d17A1 HIS 103 HA 0.02 -0.03 0.43 -0.75 4.63 4.29 3d17A1 HIS 103 HB2 0.01 -0.02 0.09 -0.04 3.26 3.30 3d17A1 HIS 103 HB3 -0.04 0.16 0.12 -0.04 3.20 3.41 3d17A1 HIS 103 HD2 0.21 0.07 -0.13 -0.04 6.97 7.07 3d17A1 HIS 103 HE1 0.05 -0.01 -0.02 -0.04 7.75 7.72 3d17A1 CYS 104 H -0.01 0.52 -0.26 -0.55 8.50 8.20 3d17A1 CYS 104 HA -0.21 -0.03 0.45 -0.75 4.58 4.04 3d17A1 CYS 104 HB2 -0.06 0.13 0.24 -0.04 2.97 3.24 3d17A1 CYS 104 HB3 -0.09 0.02 0.08 -0.04 2.97 2.94 3d17A1 LEU 105 H -0.08 0.56 -0.15 -0.55 8.37 8.15 3d17A1 LEU 105 HA -0.10 0.01 0.43 -0.75 4.35 3.93 3d17A1 LEU 105 HB2 -0.01 0.17 0.16 -0.04 1.64 1.92 3d17A1 LEU 105 HB3 0.01 -0.07 -0.07 -0.04 1.64 1.46 3d17A1 LEU 105 HG -0.04 0.06 -0.11 -0.04 1.64 1.51 3d17A1 LEU 105 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.80 3d17A1 LEU 105 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 3d17A1 LEU 106 H -0.09 0.61 -0.07 -0.55 8.37 8.28 3d17A1 LEU 106 HA -0.11 -0.03 0.37 -0.75 4.35 3.83 3d17A1 LEU 106 HB2 -0.12 0.17 0.20 -0.04 1.64 1.85 3d17A1 LEU 106 HB3 -0.11 -0.05 0.01 -0.04 1.64 1.45 3d17A1 LEU 106 HG 0.05 0.16 0.01 -0.04 1.64 1.83 3d17A1 LEU 106 HD13 0.17 -0.02 -0.02 -0.04 0.93 1.02 3d17A1 LEU 106 HD23 0.19 -0.04 -0.07 -0.04 0.89 0.93 3d17A1 VAL 107 H -0.35 0.69 -0.07 -0.55 8.24 7.97 3d17A1 VAL 107 HA -0.32 -0.02 0.32 -0.75 4.13 3.36 3d17A1 VAL 107 HB -0.27 0.12 0.11 -0.04 2.12 2.04 3d17A1 VAL 107 HG13 -0.15 -0.02 -0.09 -0.04 0.97 0.67 3d17A1 VAL 107 HG23 -0.43 0.05 0.03 -0.04 0.95 0.56 3d17A1 THR 108 H -0.25 0.44 -0.51 -0.55 8.28 7.41 3d17A1 THR 108 HA -0.34 -0.02 0.32 -0.75 4.39 3.60 3d17A1 THR 108 HB -0.24 0.22 0.19 -0.04 4.32 4.44 3d17A1 THR 108 HG23 -0.59 -0.02 -0.10 -0.04 1.22 0.47 3d17A1 LEU 109 H -0.29 0.58 -0.02 -0.55 8.37 8.10 3d17A1 LEU 109 HA -0.30 -0.00 0.40 -0.75 4.35 3.69 3d17A1 LEU 109 HB2 -0.17 0.09 0.14 -0.04 1.64 1.67 3d17A1 LEU 109 HB3 -0.09 -0.05 -0.06 -0.04 1.64 1.39 3d17A1 LEU 109 HG 0.07 -0.03 -0.03 -0.04 1.64 1.60 3d17A1 LEU 109 HD13 -0.02 0.03 -0.10 -0.04 0.93 0.79 3d17A1 LEU 109 HD23 0.10 -0.01 -0.11 -0.04 0.89 0.84 3d17A1 ALA 110 H -0.63 0.69 -0.16 -0.55 8.40 7.76 3d17A1 ALA 110 HA -0.66 0.05 0.42 -0.75 4.34 3.41 3d17A1 ALA 110 HB3 -0.83 0.01 0.06 -0.04 1.41 0.60 3d17A1 ALA 111 H -0.26 0.53 -0.19 -0.55 8.40 7.93 3d17A1 ALA 111 HA -0.08 0.04 0.44 -0.75 4.34 3.98 3d17A1 ALA 111 HB3 -0.04 0.00 0.09 -0.04 1.41 1.42 3d17A1 HIS 112 H -0.11 0.24 -0.61 -0.55 8.41 7.38 3d17A1 HIS 112 HA -0.15 0.19 1.01 -0.75 4.63 4.92 3d17A1 HIS 112 HB2 -0.56 0.07 0.02 -0.04 3.26 2.75 3d17A1 HIS 112 HB3 -0.19 -0.08 0.10 -0.04 3.20 2.98 3d17A1 HIS 112 HD2 -0.27 -0.13 -0.63 -0.04 6.97 5.89 3d17A1 HIS 112 HE1 -0.09 -0.07 -0.05 -0.04 7.75 7.50 3d17A1 LEU 113 H -0.05 0.37 -0.19 -0.55 8.37 7.95 3d17A1 LEU 113 HA 0.04 0.11 0.75 -0.75 4.35 4.50 3d17A1 LEU 113 HB2 0.06 0.12 0.18 -0.04 1.64 1.96 3d17A1 LEU 113 HB3 0.08 -0.16 0.11 -0.04 1.64 1.64 3d17A1 LEU 113 HG 0.09 -0.02 -0.61 -0.04 1.64 1.07 3d17A1 LEU 113 HD13 0.10 -0.01 -0.02 -0.04 0.93 0.96 3d17A1 LEU 113 HD23 0.10 -0.00 -0.04 -0.04 0.89 0.91 3d17A1 PRO 114 HA 0.02 0.20 0.44 -0.51 4.44 4.60 3d17A1 PRO 114 HB2 0.01 -0.13 0.13 -0.04 2.28 2.25 3d17A1 PRO 114 HB3 0.00 0.06 0.06 -0.04 2.02 2.09 3d17A1 PRO 114 HG2 -0.02 0.03 0.00 -0.04 2.03 2.00 3d17A1 PRO 114 HG3 -0.03 0.14 -0.05 -0.04 2.03 2.06 3d17A1 PRO 114 HD2 0.01 0.05 0.03 -0.04 3.68 3.73 3d17A1 PRO 114 HD3 -0.01 0.23 -0.73 -0.04 3.65 3.09 3d17A1 ALA 115 H 0.03 0.15 -0.04 -0.55 8.40 8.00 3d17A1 ALA 115 HA 0.05 0.20 0.60 -0.75 4.34 4.43 3d17A1 ALA 115 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 3d17A1 GLU 116 H 0.08 0.15 -0.70 -0.55 8.60 7.58 3d17A1 GLU 116 HA 0.05 0.12 0.70 -0.75 4.29 4.41 3d17A1 GLU 116 HB2 0.10 0.09 -0.03 -0.04 2.09 2.22 3d17A1 GLU 116 HB3 0.06 -0.00 0.05 -0.04 1.99 2.06 3d17A1 GLU 116 HG2 0.06 -0.18 -0.26 -0.04 2.34 1.92 3d17A1 GLU 116 HG3 0.06 0.08 0.04 -0.04 2.34 2.48 3d17A1 PHE 117 H 0.21 0.50 -0.05 -0.55 8.34 8.44 3d17A1 PHE 117 HA 0.02 -0.03 0.48 -0.75 4.62 4.33 3d17A1 PHE 117 HB2 -0.01 0.14 0.13 -0.04 3.15 3.36 3d17A1 PHE 117 HB3 -0.01 0.11 0.28 -0.04 3.06 3.40 3d17A1 PHE 117 HD2 -0.02 0.01 -0.03 -0.04 7.28 7.20 3d17A1 PHE 117 HE2 -0.17 -0.02 -0.05 -0.04 7.38 7.10 3d17A1 PHE 117 HZ -0.89 -0.02 -0.03 -0.04 7.32 6.34 3d17A1 THR 118 H -0.06 0.33 0.15 -0.55 8.28 8.16 3d17A1 THR 118 HA -0.03 0.24 0.47 -0.75 4.39 4.31 3d17A1 THR 118 HB -0.04 0.00 0.17 -0.04 4.32 4.42 3d17A1 THR 118 HG23 0.00 0.08 -0.07 -0.04 1.22 1.18 3d17A1 PRO 119 HA -0.11 0.14 0.48 -0.51 4.44 4.43 3d17A1 PRO 119 HB2 -0.05 -0.01 0.09 -0.04 2.28 2.26 3d17A1 PRO 119 HB3 -0.06 0.07 0.08 -0.04 2.02 2.07 3d17A1 PRO 119 HG2 -0.02 0.07 0.09 -0.04 2.03 2.13 3d17A1 PRO 119 HG3 -0.02 0.11 0.07 -0.04 2.03 2.15 3d17A1 PRO 119 HD2 -0.03 0.07 0.23 -0.04 3.68 3.91 3d17A1 PRO 119 HD3 -0.02 0.23 0.20 -0.04 3.65 4.02 3d17A1 ALA 120 H -0.06 0.17 -0.08 -0.55 8.40 7.89 3d17A1 ALA 120 HA -0.05 0.09 0.37 -0.75 4.34 4.00 3d17A1 ALA 120 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 3d17A1 VAL 121 H -0.09 0.08 -0.28 -0.55 8.24 7.40 3d17A1 VAL 121 HA -0.02 0.04 0.40 -0.75 4.13 3.80 3d17A1 VAL 121 HB -0.16 0.04 0.14 -0.04 2.12 2.10 3d17A1 VAL 121 HG13 0.05 0.03 -0.10 -0.04 0.97 0.90 3d17A1 VAL 121 HG23 -0.01 0.06 0.11 -0.04 0.95 1.06 3d17A1 HIS 122 H -0.33 0.68 -0.15 -0.55 8.41 8.07 3d17A1 HIS 122 HA -0.35 -0.00 0.34 -0.75 4.63 3.87 3d17A1 HIS 122 HB2 -1.21 0.13 0.03 -0.04 3.26 2.18 3d17A1 HIS 122 HB3 -0.32 0.10 0.16 -0.04 3.20 3.09 3d17A1 HIS 122 HD2 0.00 0.03 -0.04 -0.04 6.97 6.92 3d17A1 HIS 122 HE1 0.14 -0.01 -0.03 -0.04 7.75 7.81 3d17A1 ALA 123 H -0.07 0.49 -0.42 -0.55 8.40 7.86 3d17A1 ALA 123 HA -0.02 0.03 0.47 -0.75 4.34 4.06 3d17A1 ALA 123 HB3 -0.06 0.03 0.08 -0.04 1.41 1.42 3d17A1 SER 124 H 0.01 0.52 0.02 -0.55 8.46 8.46 3d17A1 SER 124 HA 0.05 -0.03 0.46 -0.75 4.49 4.21 3d17A1 SER 124 HB2 0.02 0.06 0.15 -0.04 3.95 4.14 3d17A1 SER 124 HB3 0.02 0.09 0.09 -0.04 3.93 4.09 3d17A1 LEU 125 H 0.10 0.68 -0.27 -0.55 8.37 8.33 3d17A1 LEU 125 HA 0.21 0.05 0.55 -0.75 4.35 4.40 3d17A1 LEU 125 HB2 0.20 0.12 0.10 -0.04 1.64 2.02 3d17A1 LEU 125 HB3 0.22 -0.04 -0.06 -0.04 1.64 1.72 3d17A1 LEU 125 HG 0.10 0.08 -0.07 -0.04 1.64 1.72 3d17A1 LEU 125 HD13 0.23 -0.00 -0.10 -0.04 0.93 1.02 3d17A1 LEU 125 HD23 0.09 -0.01 -0.05 -0.04 0.89 0.88 3d17A1 ASP 126 H 0.19 0.70 0.07 -0.55 8.40 8.82 3d17A1 ASP 126 HA 0.14 0.01 0.41 -0.75 4.63 4.44 3d17A1 ASP 126 HB2 0.26 -0.00 0.11 -0.04 2.71 3.03 3d17A1 ASP 126 HB3 0.15 0.12 0.17 -0.04 2.70 3.09 3d17A1 LYS 127 H 0.11 0.42 -0.47 -0.55 8.42 7.92 3d17A1 LYS 127 HA 0.05 0.05 0.49 -0.75 4.32 4.14 3d17A1 LYS 127 HB2 0.05 0.11 0.12 -0.04 1.87 2.10 3d17A1 LYS 127 HB3 0.08 0.07 0.11 -0.04 1.79 2.01 3d17A1 LYS 127 HG2 0.05 -0.03 -0.07 -0.04 1.46 1.38 3d17A1 LYS 127 HG3 0.03 -0.01 0.06 -0.04 1.46 1.50 3d17A1 LYS 127 HD2 0.02 0.02 -0.00 -0.04 1.69 1.68 3d17A1 LYS 127 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.64 3d17A1 LYS 127 HE2 0.03 -0.09 0.06 -0.04 2.99 2.95 3d17A1 LYS 127 HE3 0.02 0.07 0.02 -0.04 2.99 3.06 3d17A1 PHE 128 H 0.24 0.30 -0.31 -0.55 8.34 8.02 3d17A1 PHE 128 HA 0.01 0.04 0.54 -0.75 4.62 4.46 3d17A1 PHE 128 HB2 0.03 0.03 0.15 -0.04 3.15 3.32 3d17A1 PHE 128 HB3 0.04 0.10 0.33 -0.04 3.06 3.49 3d17A1 PHE 128 HD2 0.03 0.01 -0.01 -0.04 7.28 7.27 3d17A1 PHE 128 HE2 0.01 0.02 -0.16 -0.04 7.38 7.21 3d17A1 PHE 128 HZ -0.01 0.12 -0.05 -0.04 7.32 7.33 3d17A1 LEU 129 H 0.11 0.77 0.07 -0.55 8.37 8.77 3d17A1 LEU 129 HA -0.44 0.00 0.36 -0.75 4.35 3.53 3d17A1 LEU 129 HB2 0.03 0.08 0.03 -0.04 1.64 1.74 3d17A1 LEU 129 HB3 -0.04 -0.05 0.08 -0.04 1.64 1.59 3d17A1 LEU 129 HG 0.23 0.13 0.05 -0.04 1.64 2.01 3d17A1 LEU 129 HD13 0.08 -0.02 -0.04 -0.04 0.93 0.91 3d17A1 LEU 129 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 3d17A1 ALA 130 H -0.03 0.21 -0.84 -0.55 8.40 7.20 3d17A1 ALA 130 HA -0.04 0.04 0.50 -0.75 4.34 4.08 3d17A1 ALA 130 HB3 -0.01 0.08 0.10 -0.04 1.41 1.54 3d17A1 SER 131 H -0.07 0.46 -0.08 -0.55 8.46 8.23 3d17A1 SER 131 HA -0.06 0.01 0.32 -0.75 4.49 4.00 3d17A1 SER 131 HB2 -0.08 0.17 0.21 -0.04 3.95 4.20 3d17A1 SER 131 HB3 -0.05 -0.04 -0.01 -0.04 3.93 3.78 3d17A1 VAL 132 H -0.29 0.42 -0.37 -0.55 8.24 7.46 3d17A1 VAL 132 HA -0.20 0.01 0.30 -0.75 4.13 3.49 3d17A1 VAL 132 HB -0.29 0.12 0.09 -0.04 2.12 1.99 3d17A1 VAL 132 HG13 -0.16 -0.02 -0.20 -0.04 0.97 0.56 3d17A1 VAL 132 HG23 -0.71 0.06 -0.06 -0.04 0.95 0.20 3d17A1 SER 133 H -0.15 0.59 -0.15 -0.55 8.46 8.20 3d17A1 SER 133 HA -0.33 -0.03 0.51 -0.75 4.49 3.88 3d17A1 SER 133 HB2 -0.00 -0.11 0.04 -0.04 3.95 3.84 3d17A1 SER 133 HB3 -0.05 0.18 0.15 -0.04 3.93 4.17 3d17A1 THR 134 H -0.12 0.78 -0.16 -0.55 8.28 8.24 3d17A1 THR 134 HA -0.10 -0.03 0.21 -0.75 4.39 3.72 3d17A1 THR 134 HB -0.08 0.21 0.10 -0.04 4.32 4.52 3d17A1 THR 134 HG23 -0.05 -0.02 -0.15 -0.04 1.22 0.96 3d17A1 VAL 135 H -0.14 0.47 -0.37 -0.55 8.24 7.64 3d17A1 VAL 135 HA -0.09 0.04 0.58 -0.75 4.13 3.91 3d17A1 VAL 135 HB -0.12 0.16 0.08 -0.04 2.12 2.20 3d17A1 VAL 135 HG13 -0.07 -0.02 -0.28 -0.04 0.97 0.56 3d17A1 VAL 135 HG23 -0.07 0.04 -0.07 -0.04 0.95 0.80 3d17A1 LEU 136 H -0.28 0.56 -0.02 -0.55 8.37 8.07 3d17A1 LEU 136 HA -0.19 -0.03 0.39 -0.75 4.35 3.77 3d17A1 LEU 136 HB2 -0.91 0.08 0.09 -0.04 1.64 0.85 3d17A1 LEU 136 HB3 -0.56 -0.03 0.02 -0.04 1.64 1.03 3d17A1 LEU 136 HG -0.21 0.21 0.01 -0.04 1.64 1.60 3d17A1 LEU 136 HD13 -0.11 -0.02 -0.08 -0.04 0.93 0.67 3d17A1 LEU 136 HD23 -0.05 -0.01 -0.17 -0.04 0.89 0.62 3d17A1 THR 137 H -0.28 0.41 -0.44 -0.55 8.28 7.42 3d17A1 THR 137 HA 0.06 0.19 0.81 -0.75 4.39 4.69 3d17A1 THR 137 HB 0.15 -0.05 0.09 -0.04 4.32 4.47 3d17A1 THR 137 HG23 -0.27 0.04 -0.07 -0.04 1.22 0.87 3d17A1 SER 138 H -0.11 0.36 -0.37 -0.55 8.46 7.79 3d17A1 SER 138 HA -0.02 0.06 0.39 -0.75 4.49 4.17 3d17A1 SER 138 HB2 -0.05 -0.07 0.08 -0.04 3.95 3.88 3d17A1 SER 138 HB3 -0.06 0.08 0.23 -0.04 3.93 4.13 3d17A1 LYS 139 H -0.14 0.18 -0.55 -0.55 8.42 7.35 3d17A1 LYS 139 HA -0.09 0.09 0.46 -0.75 4.32 4.03 3d17A1 LYS 139 HB2 -0.44 0.08 -0.13 -0.04 1.87 1.34 3d17A1 LYS 139 HB3 -0.62 0.00 0.05 -0.04 1.79 1.19 3d17A1 LYS 139 HG2 -0.18 0.01 -0.10 -0.04 1.46 1.15 3d17A1 LYS 139 HG3 -0.32 -0.08 -0.37 -0.04 1.46 0.65 3d17A1 LYS 139 HD2 -0.24 -0.00 0.02 -0.04 1.69 1.42 3d17A1 LYS 139 HD3 -0.11 0.03 -0.05 -0.04 1.68 1.51 3d17A1 LYS 139 HE2 -0.11 0.01 0.09 -0.04 2.99 2.93 3d17A1 LYS 139 HE3 -0.07 0.00 0.02 -0.04 2.99 2.91 3d17A1 TYR 140 H 0.08 0.65 -0.43 -0.55 8.29 8.04 3d17A1 TYR 140 HA 0.07 0.13 0.64 -0.75 4.56 4.64 3d17A1 TYR 140 HB2 0.00 0.12 0.05 -0.04 3.06 3.19 3d17A1 TYR 140 HB3 0.03 -0.05 0.15 -0.04 2.98 3.06 3d17A1 TYR 140 HD2 0.02 0.02 0.07 -0.04 7.15 7.23 3d17A1 TYR 140 HE2 0.11 0.01 -0.01 -0.04 6.85 6.91 3d17A1 ARG 141 H 0.05 0.21 -0.56 -0.55 8.46 7.61 3d17A1 ARG 141 HA 0.06 0.14 0.55 -0.75 4.34 4.33 3d17A1 ARG 141 HB2 0.03 0.25 0.12 -0.04 1.90 2.25 3d17A1 ARG 141 HB3 0.02 -0.06 0.07 -0.04 1.80 1.79 3d17A1 ARG 141 HG2 0.03 -0.02 -0.02 -0.04 1.67 1.62 3d17A1 ARG 141 HG3 0.06 0.02 -0.35 -0.04 1.67 1.36 3d17A1 ARG 141 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.16 3d17A1 ARG 141 HD3 0.01 -0.05 -0.04 -0.04 3.22 3.10