============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 8 1.000 23.991 14.210 28.925 -99.200 -91.000 HIS 12 0.900 20.277 15.943 25.937 -99.200 -91.000 TYR 25 0.840 23.070 24.807 17.555 -99.200 -91.000 PHE 46 1.000 21.747 19.527 20.120 -99.200 -91.000 HIS 48 0.900 26.106 25.653 22.099 -99.200 -91.000 TYR 73 0.840 24.423 14.521 41.397 -99.200 -91.000 TYR 76 0.840 28.647 23.006 42.982 -99.200 -91.000 TYR 92 0.840 9.689 11.363 9.676 -99.200 -91.000 TYR 97 0.840 13.542 20.213 15.776 -99.200 -91.000 HIS 105 0.900 22.710 28.103 37.650 -99.200 -91.000 TYR 115 0.840 26.567 9.312 39.960 -99.200 -91.000 HIS 119 0.900 17.616 9.488 31.378 -99.200 -91.000 PHE 120 1.000 19.630 19.647 29.695 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3di8A1 LYS 1 HA 0.01 -0.06 0.19 -0.75 4.32 3.70 3di8A1 LYS 1 HB2 0.01 -0.02 0.03 -0.04 1.87 1.85 3di8A1 LYS 1 HB3 0.01 -0.02 -0.10 -0.04 1.79 1.63 3di8A1 LYS 1 HG2 0.01 0.15 -0.01 -0.04 1.46 1.57 3di8A1 LYS 1 HG3 0.01 -0.04 0.06 -0.04 1.46 1.45 3di8A1 LYS 1 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 3di8A1 LYS 1 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 3di8A1 LYS 1 HE2 0.02 0.03 0.00 -0.04 2.99 3.00 3di8A1 LYS 1 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97 3di8A1 GLU 2 H 0.01 0.08 0.09 -0.55 8.60 8.23 3di8A1 GLU 2 HA 0.01 0.04 0.54 -0.75 4.29 4.12 3di8A1 GLU 2 HB2 0.00 0.02 0.10 -0.04 2.09 2.17 3di8A1 GLU 2 HB3 0.01 -0.00 0.10 -0.04 1.99 2.05 3di8A1 GLU 2 HG2 0.01 0.10 -0.11 -0.04 2.34 2.30 3di8A1 GLU 2 HG3 0.01 -0.04 -0.01 -0.04 2.34 2.26 3di8A1 THR 3 H 0.01 0.08 0.19 -0.55 8.28 8.00 3di8A1 THR 3 HA 0.01 0.20 0.51 -0.75 4.39 4.35 3di8A1 THR 3 HB 0.01 0.15 0.16 -0.04 4.32 4.59 3di8A1 THR 3 HG23 0.01 -0.09 -0.03 -0.04 1.22 1.06 3di8A1 ALA 4 H -0.00 0.18 0.18 -0.55 8.40 8.21 3di8A1 ALA 4 HA 0.00 0.15 0.36 -0.75 4.34 4.10 3di8A1 ALA 4 HB3 -0.06 0.03 0.11 -0.04 1.41 1.46 3di8A1 ALA 5 H -0.01 0.05 -0.07 -0.55 8.40 7.82 3di8A1 ALA 5 HA 0.00 0.35 0.51 -0.75 4.34 4.44 3di8A1 ALA 5 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 3di8A1 ALA 6 H 0.02 0.03 -0.27 -0.55 8.40 7.64 3di8A1 ALA 6 HA 0.05 0.07 0.51 -0.75 4.34 4.22 3di8A1 ALA 6 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 3di8A1 LYS 7 H 0.04 0.50 -0.24 -0.55 8.42 8.17 3di8A1 LYS 7 HA 0.00 0.04 0.45 -0.75 4.32 4.06 3di8A1 LYS 7 HB2 0.02 0.03 0.04 -0.04 1.87 1.92 3di8A1 LYS 7 HB3 0.05 0.13 0.11 -0.04 1.79 2.03 3di8A1 LYS 7 HG2 0.01 -0.00 -0.15 -0.04 1.46 1.28 3di8A1 LYS 7 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.44 3di8A1 LYS 7 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 3di8A1 LYS 7 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 3di8A1 LYS 7 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 3di8A1 LYS 7 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 3di8A1 PHE 8 H 0.18 0.48 -0.21 -0.55 8.34 8.23 3di8A1 PHE 8 HA 0.12 0.01 0.40 -0.75 4.62 4.40 3di8A1 PHE 8 HB2 0.02 0.02 -0.10 -0.04 3.15 3.05 3di8A1 PHE 8 HB3 0.01 0.19 0.12 -0.04 3.06 3.34 3di8A1 PHE 8 HD2 0.09 -0.01 -0.47 -0.04 7.28 6.85 3di8A1 PHE 8 HE2 0.07 -0.03 -0.25 -0.04 7.38 7.13 3di8A1 PHE 8 HZ 0.14 -0.01 -0.12 -0.04 7.32 7.28 3di8A1 GLU 9 H 0.19 0.43 -0.20 -0.55 8.60 8.48 3di8A1 GLU 9 HA 0.13 -0.04 0.40 -0.75 4.29 4.03 3di8A1 GLU 9 HB2 0.07 0.10 0.21 -0.04 2.09 2.43 3di8A1 GLU 9 HB3 0.06 -0.05 0.01 -0.04 1.99 1.97 3di8A1 GLU 9 HG2 0.14 -0.10 0.03 -0.04 2.34 2.38 3di8A1 GLU 9 HG3 0.21 0.15 0.08 -0.04 2.34 2.75 3di8A1 ARG 10 H -0.01 0.56 -0.05 -0.55 8.46 8.41 3di8A1 ARG 10 HA -0.02 0.01 0.47 -0.75 4.34 4.05 3di8A1 ARG 10 HB2 -0.02 -0.07 0.13 -0.04 1.90 1.91 3di8A1 ARG 10 HB3 -0.04 0.05 0.17 -0.04 1.80 1.94 3di8A1 ARG 10 HG2 -0.05 0.09 -0.19 -0.04 1.67 1.48 3di8A1 ARG 10 HG3 -0.02 -0.07 0.08 -0.04 1.67 1.62 3di8A1 ARG 10 HD2 -0.02 0.09 -0.02 -0.04 3.22 3.23 3di8A1 ARG 10 HD3 -0.02 -0.10 0.01 -0.04 3.22 3.08 3di8A1 GLN 11 H -0.22 0.54 -0.20 -0.55 8.47 8.04 3di8A1 GLN 11 HA -0.30 0.11 0.53 -0.75 4.36 3.95 3di8A1 GLN 11 HB2 -0.85 0.01 0.09 -0.04 2.15 1.36 3di8A1 GLN 11 HB3 -0.92 -0.09 0.02 -0.04 2.02 0.99 3di8A1 GLN 11 HG2 -0.22 -0.00 -0.01 -0.04 2.40 2.13 3di8A1 GLN 11 HG3 -0.18 0.22 0.09 -0.04 2.39 2.48 3di8A1 GLN 11 HE21 0.03 -0.06 -0.01 -0.04 6.97 6.89 3di8A1 GLN 11 HE22 -0.12 0.03 -0.06 -0.04 7.69 7.50 3di8A1 HIS 12 H -0.44 0.52 -0.09 -0.55 8.41 7.85 3di8A1 HIS 12 HA -0.53 0.33 1.21 -0.75 4.63 4.88 3di8A1 HIS 12 HB2 -1.29 0.07 0.03 -0.04 3.26 2.03 3di8A1 HIS 12 HB3 -0.52 -0.13 0.12 -0.04 3.20 2.63 3di8A1 HIS 12 HD2 -0.69 -0.02 -0.04 -0.04 6.97 6.17 3di8A1 HIS 12 HE1 -0.27 -0.09 0.06 -0.04 7.75 7.40 3di8A1 MET 13 H -0.04 0.59 0.11 -0.55 8.47 8.58 3di8A1 MET 13 HA 0.06 0.15 1.12 -0.75 4.52 5.10 3di8A1 MET 13 HB2 0.05 0.17 0.21 -0.04 2.15 2.53 3di8A1 MET 13 HB3 0.06 -0.13 0.04 -0.04 2.03 1.96 3di8A1 MET 13 HG2 0.11 0.06 -0.01 -0.04 2.63 2.74 3di8A1 MET 13 HG3 0.14 -0.09 0.04 -0.04 2.56 2.61 3di8A1 MET 13 HE3 0.09 -0.01 -0.15 -0.04 2.10 1.99 3di8A1 ASP 14 H 0.01 0.72 0.17 -0.55 8.40 8.75 3di8A1 ASP 14 HA -0.01 0.12 0.57 -0.75 4.63 4.55 3di8A1 ASP 14 HB2 -0.15 0.13 -0.12 -0.04 2.71 2.52 3di8A1 ASP 14 HB3 -0.26 0.00 -0.05 -0.04 2.70 2.35 3di8A1 SER 15 H 0.03 0.18 -0.00 -0.55 8.46 8.12 3di8A1 SER 15 HA 0.07 0.18 0.45 -0.75 4.49 4.43 3di8A1 SER 15 HB2 0.03 0.00 0.01 -0.04 3.95 3.96 3di8A1 SER 15 HB3 0.04 -0.07 0.06 -0.04 3.93 3.92 3di8A1 SER 16 H 0.04 0.04 -0.45 -0.55 8.46 7.55 3di8A1 SER 16 HA 0.03 0.18 0.65 -0.75 4.49 4.60 3di8A1 SER 16 HB2 0.02 0.02 0.06 -0.04 3.95 4.00 3di8A1 SER 16 HB3 0.01 -0.02 -0.02 -0.04 3.93 3.86 3di8A1 THR 17 H 0.14 0.29 -0.20 -0.55 8.28 7.97 3di8A1 THR 17 HA 0.04 0.18 0.81 -0.75 4.39 4.66 3di8A1 THR 17 HB 0.02 0.06 0.04 -0.04 4.32 4.39 3di8A1 THR 17 HG23 0.09 -0.02 -0.21 -0.04 1.22 1.04 3di8A1 SER 18 H -0.04 0.14 0.10 -0.55 8.46 8.12 3di8A1 SER 18 HA -0.00 0.19 0.53 -0.75 4.49 4.46 3di8A1 SER 18 HB2 -0.05 0.01 0.10 -0.04 3.95 3.97 3di8A1 SER 18 HB3 -0.02 -0.01 0.06 -0.04 3.93 3.92 3di8A1 ALA 19 H -0.29 0.18 -0.15 -0.55 8.40 7.60 3di8A1 ALA 19 HA -1.14 0.09 0.38 -0.75 4.34 2.91 3di8A1 ALA 19 HB3 -0.24 0.04 -0.13 -0.04 1.41 1.04 3di8A1 ALA 20 H -0.49 0.14 0.03 -0.55 8.40 7.52 3di8A1 ALA 20 HA -0.99 -0.05 0.26 -0.75 4.34 2.80 3di8A1 ALA 20 HB3 -0.36 0.01 -0.04 -0.04 1.41 0.98 3di8A1 SER 21 H 0.05 0.02 0.13 -0.55 8.46 8.12 3di8A1 SER 21 HA -0.02 0.13 0.42 -0.75 4.49 4.26 3di8A1 SER 21 HB2 0.04 0.04 0.15 -0.04 3.95 4.14 3di8A1 SER 21 HB3 0.08 0.08 0.16 -0.04 3.93 4.21 3di8A1 SER 22 H 0.07 -0.00 0.08 -0.55 8.46 8.07 3di8A1 SER 22 HA 0.01 0.32 0.66 -0.75 4.49 4.73 3di8A1 SER 22 HB2 0.03 -0.05 0.21 -0.04 3.95 4.09 3di8A1 SER 22 HB3 0.02 0.12 0.06 -0.04 3.93 4.10 3di8A1 SER 23 H 0.03 0.22 0.18 -0.55 8.46 8.34 3di8A1 SER 23 HA 0.05 0.15 0.47 -0.75 4.49 4.42 3di8A1 SER 23 HB2 0.04 0.05 0.17 -0.04 3.95 4.17 3di8A1 SER 23 HB3 0.03 0.07 0.18 -0.04 3.93 4.16 3di8A1 ASN 24 H 0.06 0.00 -0.40 -0.55 8.53 7.64 3di8A1 ASN 24 HA 0.06 0.22 0.63 -0.75 4.76 4.92 3di8A1 ASN 24 HB2 0.03 -0.02 0.01 -0.04 2.88 2.85 3di8A1 ASN 24 HB3 0.02 0.03 0.07 -0.04 2.79 2.87 3di8A1 ASN 24 HD21 0.02 0.06 -0.04 -0.04 7.03 7.03 3di8A1 ASN 24 HD22 0.04 0.01 0.00 -0.04 7.74 7.74 3di8A1 TYR 25 H 0.17 0.44 -0.40 -0.55 8.29 7.95 3di8A1 TYR 25 HA -0.04 0.03 0.31 -0.75 4.56 4.11 3di8A1 TYR 25 HB2 -0.01 -0.09 0.05 -0.04 3.06 2.96 3di8A1 TYR 25 HB3 0.01 0.09 0.01 -0.04 2.98 3.04 3di8A1 TYR 25 HD2 -0.01 -0.05 -0.13 -0.04 7.15 6.93 3di8A1 TYR 25 HE2 -0.01 0.07 -0.15 -0.04 6.85 6.72 3di8A1 CYS 26 H 0.19 0.20 -0.28 -0.55 8.50 8.06 3di8A1 CYS 26 HA -0.11 0.08 0.24 -0.75 4.58 4.04 3di8A1 CYS 26 HB2 0.16 0.05 -0.22 -0.04 2.97 2.92 3di8A1 CYS 26 HB3 -0.01 0.03 -0.19 -0.04 2.97 2.76 3di8A1 ASN 27 H 0.07 0.15 -0.22 -0.55 8.53 7.99 3di8A1 ASN 27 HA 0.16 0.05 0.35 -0.75 4.76 4.56 3di8A1 ASN 27 HB2 0.04 0.07 0.12 -0.04 2.88 3.06 3di8A1 ASN 27 HB3 0.05 0.06 -0.02 -0.04 2.79 2.83 3di8A1 ASN 27 HD21 0.06 -0.00 0.07 -0.04 7.03 7.12 3di8A1 ASN 27 HD22 0.05 -0.00 0.05 -0.04 7.74 7.79 3di8A1 GLN 28 H -0.09 0.44 -0.27 -0.55 8.47 8.00 3di8A1 GLN 28 HA -0.08 0.06 0.41 -0.75 4.36 4.00 3di8A1 GLN 28 HB2 -0.20 0.07 0.11 -0.04 2.15 2.09 3di8A1 GLN 28 HB3 -0.13 -0.02 -0.02 -0.04 2.02 1.80 3di8A1 GLN 28 HG2 -0.05 0.00 -0.02 -0.04 2.40 2.30 3di8A1 GLN 28 HG3 -0.04 0.14 0.02 -0.04 2.39 2.46 3di8A1 GLN 28 HE21 -0.01 -0.03 -0.06 -0.04 6.97 6.83 3di8A1 GLN 28 HE22 -0.01 -0.04 -0.15 -0.04 7.69 7.45 3di8A1 MET 29 H -0.41 0.64 0.03 -0.55 8.47 8.18 3di8A1 MET 29 HA -0.36 0.03 0.49 -0.75 4.52 3.92 3di8A1 MET 29 HB2 -0.80 0.02 0.01 -0.04 2.15 1.34 3di8A1 MET 29 HB3 -1.18 0.07 -0.09 -0.04 2.03 0.79 3di8A1 MET 29 HG2 -1.09 -0.00 0.01 -0.04 2.63 1.51 3di8A1 MET 29 HG3 -1.87 -0.05 -0.09 -0.04 2.56 0.51 3di8A1 MET 29 HE3 -0.77 0.02 -0.06 -0.04 2.10 1.25 3di8A1 MET 30 H -0.21 0.74 -0.14 -0.55 8.47 8.32 3di8A1 MET 30 HA -0.03 0.09 0.34 -0.75 4.52 4.17 3di8A1 MET 30 HB2 -0.29 0.06 -0.06 -0.04 2.15 1.83 3di8A1 MET 30 HB3 -0.27 -0.04 -0.14 -0.04 2.03 1.55 3di8A1 MET 30 HG2 -0.39 0.07 -0.02 -0.04 2.63 2.25 3di8A1 MET 30 HG3 -1.78 -0.07 -0.20 -0.04 2.56 0.47 3di8A1 MET 30 HE3 -0.20 0.01 -0.16 -0.04 2.10 1.70 3di8A1 LYS 31 H -0.08 0.32 -0.50 -0.55 8.42 7.60 3di8A1 LYS 31 HA 0.00 -0.02 0.48 -0.75 4.32 4.03 3di8A1 LYS 31 HB2 0.00 0.04 0.07 -0.04 1.87 1.94 3di8A1 LYS 31 HB3 -0.04 0.11 0.17 -0.04 1.79 1.99 3di8A1 LYS 31 HG2 -0.02 -0.00 -0.20 -0.04 1.46 1.19 3di8A1 LYS 31 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.40 3di8A1 LYS 31 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 3di8A1 LYS 31 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 3di8A1 LYS 31 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.88 3di8A1 LYS 31 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 3di8A1 SER 32 H -0.10 0.57 0.04 -0.55 8.46 8.43 3di8A1 SER 32 HA -0.05 -0.00 0.38 -0.75 4.49 4.06 3di8A1 SER 32 HB2 -0.16 0.02 0.22 -0.04 3.95 3.98 3di8A1 SER 32 HB3 -0.11 -0.02 -0.02 -0.04 3.93 3.74 3di8A1 ARG 33 H -0.06 0.57 -0.25 -0.55 8.46 8.17 3di8A1 ARG 33 HA -0.03 0.12 0.71 -0.75 4.34 4.39 3di8A1 ARG 33 HB2 0.07 0.01 0.04 -0.04 1.90 1.98 3di8A1 ARG 33 HB3 0.01 0.05 0.12 -0.04 1.80 1.94 3di8A1 ARG 33 HG2 -0.10 -0.07 0.03 -0.04 1.67 1.49 3di8A1 ARG 33 HG3 0.19 0.11 0.04 -0.04 1.67 1.97 3di8A1 ARG 33 HD2 -0.00 0.05 0.11 -0.04 3.22 3.34 3di8A1 ARG 33 HD3 -0.04 -0.02 -0.13 -0.04 3.22 2.98 3di8A1 ASN 34 H -0.02 0.45 -0.63 -0.55 8.53 7.78 3di8A1 ASN 34 HA 0.00 0.00 0.35 -0.75 4.76 4.37 3di8A1 ASN 34 HB2 -0.01 0.17 -0.14 -0.04 2.88 2.85 3di8A1 ASN 34 HB3 0.00 -0.11 0.21 -0.04 2.79 2.85 3di8A1 ASN 34 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.95 3di8A1 ASN 34 HD22 -0.01 -0.03 -0.06 -0.04 7.74 7.61 3di8A1 LEU 35 H -0.01 0.61 -0.08 -0.55 8.37 8.35 3di8A1 LEU 35 HA -0.01 0.16 0.83 -0.75 4.35 4.57 3di8A1 LEU 35 HB2 -0.05 0.01 0.06 -0.04 1.64 1.63 3di8A1 LEU 35 HB3 -0.05 -0.09 0.15 -0.04 1.64 1.62 3di8A1 LEU 35 HG -0.03 0.03 -0.29 -0.04 1.64 1.31 3di8A1 LEU 35 HD13 -0.14 -0.01 -0.02 -0.04 0.93 0.73 3di8A1 LEU 35 HD23 -0.09 0.01 -0.11 -0.04 0.89 0.66 3di8A1 THR 36 H 0.05 0.09 -0.18 -0.55 8.28 7.68 3di8A1 THR 36 HA 0.14 0.36 0.91 -0.75 4.39 5.05 3di8A1 THR 36 HB 0.18 -0.06 0.04 -0.04 4.32 4.43 3di8A1 THR 36 HG23 0.19 0.01 -0.33 -0.04 1.22 1.05 3di8A1 LYS 37 H 0.06 0.16 -0.19 -0.55 8.42 7.89 3di8A1 LYS 37 HA 0.10 0.07 0.35 -0.75 4.32 4.09 3di8A1 LYS 37 HB2 0.02 -0.02 0.14 -0.04 1.87 1.97 3di8A1 LYS 37 HB3 0.04 0.01 -0.03 -0.04 1.79 1.77 3di8A1 LYS 37 HG2 0.03 -0.10 0.08 -0.04 1.46 1.43 3di8A1 LYS 37 HG3 0.01 0.06 0.09 -0.04 1.46 1.58 3di8A1 LYS 37 HD2 0.03 -0.00 0.03 -0.04 1.69 1.71 3di8A1 LYS 37 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 3di8A1 LYS 37 HE2 0.01 0.03 0.05 -0.04 2.99 3.04 3di8A1 LYS 37 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 3di8A1 ASP 38 H -0.01 0.06 -0.01 -0.55 8.40 7.89 3di8A1 ASP 38 HA -0.05 0.25 0.95 -0.75 4.63 5.02 3di8A1 ASP 38 HB2 -0.09 -0.01 -0.00 -0.04 2.71 2.56 3di8A1 ASP 38 HB3 -0.13 0.00 0.05 -0.04 2.70 2.58 3di8A1 ARG 39 H -0.10 0.15 -0.10 -0.55 8.46 7.86 3di8A1 ARG 39 HA -0.59 0.10 0.45 -0.75 4.34 3.55 3di8A1 ARG 39 HB2 -0.10 -0.03 -0.17 -0.04 1.90 1.56 3di8A1 ARG 39 HB3 -0.11 0.02 0.02 -0.04 1.80 1.69 3di8A1 ARG 39 HG2 -0.28 0.04 0.03 -0.04 1.67 1.42 3di8A1 ARG 39 HG3 -0.29 -0.00 -0.84 -0.04 1.67 0.50 3di8A1 ARG 39 HD2 -0.08 0.01 -0.06 -0.04 3.22 3.04 3di8A1 ARG 39 HD3 -0.11 0.01 -0.06 -0.04 3.22 3.02 3di8A1 CYS 40 H 0.04 0.12 0.05 -0.55 8.50 8.17 3di8A1 CYS 40 HA 0.18 0.18 0.83 -0.75 4.58 5.01 3di8A1 CYS 40 HB2 0.04 0.01 0.03 -0.04 2.97 3.00 3di8A1 CYS 40 HB3 0.08 0.07 -0.06 -0.04 2.97 3.02 3di8A1 LYS 41 H 0.14 0.52 0.22 -0.55 8.42 8.74 3di8A1 LYS 41 HA 0.04 0.03 0.46 -0.75 4.32 4.10 3di8A1 LYS 41 HB2 0.02 0.09 0.17 -0.04 1.87 2.12 3di8A1 LYS 41 HB3 0.04 -0.05 0.04 -0.04 1.79 1.78 3di8A1 LYS 41 HG2 0.01 -0.00 -0.11 -0.04 1.46 1.32 3di8A1 LYS 41 HG3 0.01 -0.04 0.08 -0.04 1.46 1.47 3di8A1 LYS 41 HD2 -0.06 -0.00 0.04 -0.04 1.69 1.63 3di8A1 LYS 41 HD3 -0.11 -0.01 -0.03 -0.04 1.68 1.50 3di8A1 LYS 41 HE2 -0.01 -0.04 0.06 -0.04 2.99 2.96 3di8A1 LYS 41 HE3 -0.06 -0.03 0.04 -0.04 2.99 2.89 3di8A1 PRO 42 HA 0.09 0.05 0.40 -0.51 4.44 4.46 3di8A1 PRO 42 HB2 0.04 0.00 0.04 -0.04 2.28 2.32 3di8A1 PRO 42 HB3 0.02 0.03 0.12 -0.04 2.02 2.16 3di8A1 PRO 42 HG2 0.03 -0.00 0.18 -0.04 2.03 2.20 3di8A1 PRO 42 HG3 0.02 0.03 0.12 -0.04 2.03 2.16 3di8A1 PRO 42 HD2 0.03 0.07 0.26 -0.04 3.68 4.00 3di8A1 PRO 42 HD3 0.03 0.21 0.27 -0.04 3.65 4.12 3di8A1 VAL 43 H 0.06 0.23 0.02 -0.55 8.24 8.00 3di8A1 VAL 43 HA 0.09 0.33 1.09 -0.75 4.13 4.88 3di8A1 VAL 43 HB 0.04 -0.03 0.07 -0.04 2.12 2.16 3di8A1 VAL 43 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 3di8A1 VAL 43 HG23 0.05 -0.02 -0.15 -0.04 0.95 0.79 3di8A1 ASN 44 H -0.02 0.62 0.31 -0.55 8.53 8.89 3di8A1 ASN 44 HA -0.11 0.07 0.60 -0.75 4.76 4.57 3di8A1 ASN 44 HB2 -0.16 0.05 -0.28 -0.04 2.88 2.45 3di8A1 ASN 44 HB3 -0.28 -0.07 -0.04 -0.04 2.79 2.35 3di8A1 ASN 44 HD21 -1.29 0.81 0.04 -0.04 7.03 6.54 3di8A1 ASN 44 HD22 -1.31 -0.21 -0.24 -0.04 7.74 5.93 3di8A1 THR 45 H -0.30 0.18 0.13 -0.55 8.28 7.74 3di8A1 THR 45 HA -0.23 0.23 1.13 -0.75 4.39 4.77 3di8A1 THR 45 HB -1.45 -0.01 0.04 -0.04 4.32 2.86 3di8A1 THR 45 HG23 -0.36 -0.00 -0.27 -0.04 1.22 0.54 3di8A1 PHE 46 H -0.01 0.57 0.33 -0.55 8.34 8.69 3di8A1 PHE 46 HA -0.16 0.32 0.85 -0.75 4.62 4.87 3di8A1 PHE 46 HB2 -0.02 -0.12 0.04 -0.04 3.15 3.01 3di8A1 PHE 46 HB3 -0.18 -0.02 -0.20 -0.04 3.06 2.61 3di8A1 PHE 46 HD2 -0.04 -0.04 -0.30 -0.04 7.28 6.86 3di8A1 PHE 46 HE2 -0.19 0.04 -0.18 -0.04 7.38 7.01 3di8A1 PHE 46 HZ -0.21 0.01 -0.24 -0.04 7.32 6.84 3di8A1 VAL 47 H 0.00 0.78 0.30 -0.55 8.24 8.77 3di8A1 VAL 47 HA 0.02 0.18 1.03 -0.75 4.13 4.61 3di8A1 VAL 47 HB 0.10 -0.02 0.15 -0.04 2.12 2.30 3di8A1 VAL 47 HG13 0.13 -0.02 -0.17 -0.04 0.97 0.87 3di8A1 VAL 47 HG23 0.15 0.03 -0.13 -0.04 0.95 0.95 3di8A1 HIS 48 H 0.14 0.83 0.17 -0.55 8.41 9.00 3di8A1 HIS 48 HA 0.05 0.40 0.70 -0.75 4.63 5.02 3di8A1 HIS 48 HB2 0.00 -0.03 0.15 -0.04 3.26 3.34 3di8A1 HIS 48 HB3 0.00 0.16 0.13 -0.04 3.20 3.44 3di8A1 HIS 48 HD2 -0.03 0.01 -0.53 -0.04 6.97 6.37 3di8A1 HIS 48 HE1 -0.31 -0.07 -0.35 -0.04 7.75 6.97 3di8A1 GLU 49 H 0.08 0.38 -0.22 -0.55 8.60 8.29 3di8A1 GLU 49 HA 0.07 0.16 0.52 -0.75 4.29 4.29 3di8A1 GLU 49 HB2 0.08 0.02 -0.12 -0.04 2.09 2.03 3di8A1 GLU 49 HB3 0.06 -0.11 0.12 -0.04 1.99 2.02 3di8A1 GLU 49 HG2 0.09 0.00 -0.44 -0.04 2.34 1.95 3di8A1 GLU 49 HG3 0.07 -0.00 -0.06 -0.04 2.34 2.30 3di8A1 SER 50 H 0.05 0.12 0.14 -0.55 8.46 8.22 3di8A1 SER 50 HA 0.05 0.16 0.53 -0.75 4.49 4.47 3di8A1 SER 50 HB2 0.03 -0.01 0.14 -0.04 3.95 4.07 3di8A1 SER 50 HB3 0.03 0.14 0.15 -0.04 3.93 4.21 3di8A1 LEU 51 H 0.05 0.20 0.21 -0.55 8.37 8.27 3di8A1 LEU 51 HA 0.08 0.14 0.43 -0.75 4.35 4.25 3di8A1 LEU 51 HB2 0.06 0.06 0.15 -0.04 1.64 1.87 3di8A1 LEU 51 HB3 0.04 -0.03 0.13 -0.04 1.64 1.73 3di8A1 LEU 51 HG 0.04 -0.02 -0.16 -0.04 1.64 1.46 3di8A1 LEU 51 HD13 0.11 0.01 0.04 -0.04 0.93 1.05 3di8A1 LEU 51 HD23 0.04 0.02 -0.01 -0.04 0.89 0.90 3di8A1 ALA 52 H 0.03 0.08 -0.13 -0.55 8.40 7.83 3di8A1 ALA 52 HA 0.01 0.12 0.40 -0.75 4.34 4.12 3di8A1 ALA 52 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 3di8A1 ASP 53 H 0.03 0.07 -0.32 -0.55 8.40 7.64 3di8A1 ASP 53 HA 0.02 0.09 0.40 -0.75 4.63 4.39 3di8A1 ASP 53 HB2 0.05 0.03 0.08 -0.04 2.71 2.83 3di8A1 ASP 53 HB3 0.04 0.05 -0.04 -0.04 2.70 2.71 3di8A1 VAL 54 H 0.05 0.38 -0.28 -0.55 8.24 7.85 3di8A1 VAL 54 HA 0.05 0.05 0.46 -0.75 4.13 3.94 3di8A1 VAL 54 HB 0.12 0.05 0.10 -0.04 2.12 2.36 3di8A1 VAL 54 HG13 0.24 0.00 -0.13 -0.04 0.97 1.05 3di8A1 VAL 54 HG23 0.13 0.01 -0.11 -0.04 0.95 0.95 3di8A1 GLN 55 H 0.01 0.65 -0.01 -0.55 8.47 8.56 3di8A1 GLN 55 HA -0.12 0.04 0.48 -0.75 4.36 4.00 3di8A1 GLN 55 HB2 -0.02 0.04 0.11 -0.04 2.15 2.24 3di8A1 GLN 55 HB3 -0.06 0.01 0.00 -0.04 2.02 1.93 3di8A1 GLN 55 HG2 -0.07 -0.02 0.04 -0.04 2.40 2.32 3di8A1 GLN 55 HG3 -0.00 0.09 0.08 -0.04 2.39 2.51 3di8A1 GLN 55 HE21 0.00 -0.03 -0.06 -0.04 6.97 6.84 3di8A1 GLN 55 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.62 3di8A1 ALA 56 H -0.02 0.42 -0.38 -0.55 8.40 7.87 3di8A1 ALA 56 HA -0.05 0.03 0.33 -0.75 4.34 3.90 3di8A1 ALA 56 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 3di8A1 ALA 57 H -0.06 0.38 -0.59 -0.55 8.40 7.58 3di8A1 ALA 57 HA -0.12 -0.05 0.35 -0.75 4.34 3.77 3di8A1 ALA 57 HB3 -0.05 0.03 0.02 -0.04 1.41 1.37 3di8A1 CYS 58 H -0.19 0.52 -0.42 -0.55 8.50 7.86 3di8A1 CYS 58 HA -0.66 0.03 0.25 -0.75 4.58 3.44 3di8A1 CYS 58 HB2 -0.22 0.19 0.00 -0.04 2.97 2.90 3di8A1 CYS 58 HB3 -0.40 -0.06 -0.07 -0.04 2.97 2.41 3di8A1 SER 59 H -0.19 0.44 -0.56 -0.55 8.46 7.61 3di8A1 SER 59 HA -0.16 0.20 0.81 -0.75 4.49 4.59 3di8A1 SER 59 HB2 -0.03 -0.05 0.18 -0.04 3.95 4.01 3di8A1 SER 59 HB3 -0.07 -0.03 -0.03 -0.04 3.93 3.76 3di8A1 GLN 60 H -0.15 0.45 -0.30 -0.55 8.47 7.93 3di8A1 GLN 60 HA -0.42 0.12 0.76 -0.75 4.36 4.06 3di8A1 GLN 60 HB2 -0.31 0.16 0.14 -0.04 2.15 2.09 3di8A1 GLN 60 HB3 -1.23 -0.09 0.25 -0.04 2.02 0.91 3di8A1 GLN 60 HG2 -0.53 0.01 -0.03 -0.04 2.40 1.81 3di8A1 GLN 60 HG3 -0.22 0.15 -0.21 -0.04 2.39 2.07 3di8A1 GLN 60 HE21 -0.00 -0.03 -0.10 -0.04 6.97 6.80 3di8A1 GLN 60 HE22 -0.03 0.07 -0.17 -0.04 7.69 7.52 3di8A1 LYS 61 H -0.31 0.34 0.16 -0.55 8.42 8.05 3di8A1 LYS 61 HA 0.12 0.07 0.43 -0.75 4.32 4.19 3di8A1 LYS 61 HB2 0.26 -0.03 0.09 -0.04 1.87 2.15 3di8A1 LYS 61 HB3 0.02 0.00 0.18 -0.04 1.79 1.95 3di8A1 LYS 61 HG2 0.05 -0.04 -0.07 -0.04 1.46 1.36 3di8A1 LYS 61 HG3 0.01 0.12 -0.32 -0.04 1.46 1.23 3di8A1 LYS 61 HD2 0.10 0.02 0.03 -0.04 1.69 1.79 3di8A1 LYS 61 HD3 0.19 -0.04 -0.01 -0.04 1.68 1.79 3di8A1 LYS 61 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.92 3di8A1 LYS 61 HE3 0.02 0.05 -0.01 -0.04 2.99 3.01 3di8A1 ASN 62 H 0.01 0.13 0.21 -0.55 8.53 8.34 3di8A1 ASN 62 HA -0.75 0.26 0.62 -0.75 4.76 4.13 3di8A1 ASN 62 HB2 -0.09 0.04 0.11 -0.04 2.88 2.89 3di8A1 ASN 62 HB3 -0.08 -0.09 0.18 -0.04 2.79 2.75 3di8A1 ASN 62 HD21 -0.28 0.32 0.07 -0.04 7.03 7.11 3di8A1 ASN 62 HD22 -0.92 0.32 0.12 -0.04 7.74 7.22 3di8A1 VAL 63 H -0.34 0.68 0.21 -0.55 8.24 8.25 3di8A1 VAL 63 HA -0.10 0.12 0.74 -0.75 4.13 4.14 3di8A1 VAL 63 HB -0.08 -0.02 -0.00 -0.04 2.12 1.98 3di8A1 VAL 63 HG13 -0.07 0.01 -0.31 -0.04 0.97 0.56 3di8A1 VAL 63 HG23 -0.11 -0.00 -0.36 -0.04 0.95 0.43 3di8A1 ALA 64 H -0.07 0.09 0.08 -0.55 8.40 7.96 3di8A1 ALA 64 HA -0.07 0.14 0.59 -0.75 4.34 4.25 3di8A1 ALA 64 HB3 -0.04 0.01 0.03 -0.04 1.41 1.37 3di8A1 CYS 65 H -0.05 0.59 0.19 -0.55 8.50 8.69 3di8A1 CYS 65 HA -0.05 0.14 0.54 -0.75 4.58 4.45 3di8A1 CYS 65 HB2 -0.03 -0.16 -0.00 -0.04 2.97 2.74 3di8A1 CYS 65 HB3 -0.03 -0.05 0.04 -0.04 2.97 2.89 3di8A1 LYS 66 H -0.03 0.17 0.07 -0.55 8.42 8.08 3di8A1 LYS 66 HA -0.02 0.14 0.33 -0.75 4.32 4.02 3di8A1 LYS 66 HB2 -0.02 -0.03 0.10 -0.04 1.87 1.89 3di8A1 LYS 66 HB3 -0.01 0.05 -0.02 -0.04 1.79 1.76 3di8A1 LYS 66 HG2 -0.01 0.02 0.01 -0.04 1.46 1.44 3di8A1 LYS 66 HG3 -0.02 -0.03 -0.01 -0.04 1.46 1.36 3di8A1 LYS 66 HD2 -0.01 0.06 0.04 -0.04 1.69 1.74 3di8A1 LYS 66 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 3di8A1 LYS 66 HE2 -0.02 -0.05 -0.10 -0.04 2.99 2.78 3di8A1 LYS 66 HE3 0.01 0.07 0.02 -0.04 2.99 3.06 3di8A1 ASN 67 H -0.03 0.01 -0.25 -0.55 8.53 7.71 3di8A1 ASN 67 HA -0.02 0.19 0.52 -0.75 4.76 4.71 3di8A1 ASN 67 HB2 -0.02 0.06 0.12 -0.04 2.88 3.00 3di8A1 ASN 67 HB3 -0.03 0.01 0.05 -0.04 2.79 2.78 3di8A1 ASN 67 HD21 -0.02 -0.02 -0.04 -0.04 7.03 6.91 3di8A1 ASN 67 HD22 -0.04 0.07 -0.01 -0.04 7.74 7.71 3di8A1 GLY 68 H -0.02 0.46 -0.63 -0.55 8.43 7.69 3di8A1 GLY 68 HA2 -0.02 0.07 0.26 -0.51 4.01 3.82 3di8A1 GLY 68 HA3 -0.01 0.14 0.54 -0.51 4.01 4.17 3di8A1 GLN 69 H -0.01 -0.05 -0.35 -0.55 8.47 7.50 3di8A1 GLN 69 HA -0.00 0.15 0.46 -0.75 4.36 4.21 3di8A1 GLN 69 HB2 -0.00 -0.08 0.01 -0.04 2.15 2.03 3di8A1 GLN 69 HB3 0.01 -0.07 0.05 -0.04 2.02 1.97 3di8A1 GLN 69 HG2 0.01 0.07 -0.01 -0.04 2.40 2.43 3di8A1 GLN 69 HG3 -0.00 0.03 -0.07 -0.04 2.39 2.31 3di8A1 GLN 69 HE21 0.05 0.03 -0.02 -0.04 6.97 7.00 3di8A1 GLN 69 HE22 0.03 -0.02 0.01 -0.04 7.69 7.67 3di8A1 THR 70 H 0.00 0.15 0.14 -0.55 8.28 8.02 3di8A1 THR 70 HA -0.05 0.23 0.90 -0.75 4.39 4.72 3di8A1 THR 70 HB -0.04 0.05 0.15 -0.04 4.32 4.44 3di8A1 THR 70 HG23 -0.02 0.02 -0.06 -0.04 1.22 1.11 3di8A1 ASN 71 H 0.00 -0.00 -0.18 -0.55 8.53 7.80 3di8A1 ASN 71 HA 0.10 0.31 0.92 -0.75 4.76 5.33 3di8A1 ASN 71 HB2 0.18 0.20 0.30 -0.04 2.88 3.52 3di8A1 ASN 71 HB3 0.12 -0.03 0.07 -0.04 2.79 2.92 3di8A1 ASN 71 HD21 0.06 -0.08 -0.08 -0.04 7.03 6.89 3di8A1 ASN 71 HD22 0.03 0.59 0.10 -0.04 7.74 8.42 3di8A1 CYS 72 H -0.15 0.25 -0.28 -0.55 8.50 7.77 3di8A1 CYS 72 HA -0.01 0.27 0.96 -0.75 4.58 5.05 3di8A1 CYS 72 HB2 -0.10 0.16 -0.27 -0.04 2.97 2.71 3di8A1 CYS 72 HB3 -0.10 0.01 -0.29 -0.04 2.97 2.55 3di8A1 TYR 73 H 0.04 0.53 0.30 -0.55 8.29 8.60 3di8A1 TYR 73 HA -0.06 0.35 0.85 -0.75 4.56 4.94 3di8A1 TYR 73 HB2 -0.11 -0.12 -0.14 -0.04 3.06 2.64 3di8A1 TYR 73 HB3 -0.11 0.14 -0.20 -0.04 2.98 2.77 3di8A1 TYR 73 HD2 -0.07 -0.02 -0.53 -0.04 7.15 6.49 3di8A1 TYR 73 HE2 0.09 -0.04 -0.16 -0.04 6.85 6.69 3di8A1 GLN 74 H -0.03 0.71 0.24 -0.55 8.47 8.83 3di8A1 GLN 74 HA -0.03 0.29 1.01 -0.75 4.36 4.88 3di8A1 GLN 74 HB2 -0.05 -0.06 -0.06 -0.04 2.15 1.94 3di8A1 GLN 74 HB3 -0.03 -0.02 0.10 -0.04 2.02 2.02 3di8A1 GLN 74 HG2 -0.04 0.16 -0.20 -0.04 2.40 2.28 3di8A1 GLN 74 HG3 0.00 -0.01 -0.13 -0.04 2.39 2.22 3di8A1 GLN 74 HE21 -0.16 -0.04 -0.07 -0.04 6.97 6.65 3di8A1 GLN 74 HE22 -0.39 0.07 -0.08 -0.04 7.69 7.25 3di8A1 SER 75 H 0.02 0.55 0.32 -0.55 8.46 8.80 3di8A1 SER 75 HA -0.09 -0.02 0.55 -0.75 4.49 4.18 3di8A1 SER 75 HB2 0.05 -0.05 0.12 -0.04 3.95 4.04 3di8A1 SER 75 HB3 0.03 0.01 0.20 -0.04 3.93 4.12 3di8A1 TYR 76 H -0.04 0.08 0.23 -0.55 8.29 8.02 3di8A1 TYR 76 HA 0.08 0.12 0.45 -0.75 4.56 4.45 3di8A1 TYR 76 HB2 0.06 -0.04 0.10 -0.04 3.06 3.13 3di8A1 TYR 76 HB3 0.06 0.00 0.05 -0.04 2.98 3.05 3di8A1 TYR 76 HD2 0.03 0.02 0.04 -0.04 7.15 7.20 3di8A1 TYR 76 HE2 0.03 0.03 -0.01 -0.04 6.85 6.86 3di8A1 SER 77 H 0.18 -0.00 -0.14 -0.55 8.46 7.95 3di8A1 SER 77 HA 0.13 0.24 1.01 -0.75 4.49 5.11 3di8A1 SER 77 HB2 0.03 0.02 0.10 -0.04 3.95 4.06 3di8A1 SER 77 HB3 0.09 -0.04 -0.01 -0.04 3.93 3.94 3di8A1 THR 78 H -0.14 0.09 0.06 -0.55 8.28 7.74 3di8A1 THR 78 HA -0.37 0.12 0.18 -0.75 4.39 3.56 3di8A1 THR 78 HB -0.15 -0.02 -0.35 -0.04 4.32 3.76 3di8A1 THR 78 HG23 -0.44 0.00 -0.08 -0.04 1.22 0.67 3di8A1 MET 79 H -0.03 0.68 0.24 -0.55 8.47 8.82 3di8A1 MET 79 HA 0.02 0.15 0.83 -0.75 4.52 4.77 3di8A1 MET 79 HB2 0.08 0.03 -0.02 -0.04 2.15 2.20 3di8A1 MET 79 HB3 0.08 0.02 -0.06 -0.04 2.03 2.03 3di8A1 MET 79 HG2 0.05 0.03 -0.14 -0.04 2.63 2.52 3di8A1 MET 79 HG3 0.04 0.06 -0.40 -0.04 2.56 2.22 3di8A1 MET 79 HE3 0.05 -0.00 -0.11 -0.04 2.10 2.00 3di8A1 SER 80 H 0.06 0.19 0.16 -0.55 8.46 8.32 3di8A1 SER 80 HA 0.03 0.15 0.82 -0.75 4.49 4.73 3di8A1 SER 80 HB2 -0.00 -0.06 0.21 -0.04 3.95 4.06 3di8A1 SER 80 HB3 0.08 0.14 0.32 -0.04 3.93 4.43 3di8A1 ILE 81 H 0.08 0.75 0.55 -0.55 8.25 9.08 3di8A1 ILE 81 HA 0.16 0.20 1.02 -0.75 4.18 4.81 3di8A1 ILE 81 HB 0.04 0.05 0.02 -0.04 1.89 1.96 3di8A1 ILE 81 HG12 0.07 0.07 -0.07 -0.04 1.49 1.52 3di8A1 ILE 81 HG13 0.06 -0.07 -0.23 -0.04 1.21 0.93 3di8A1 ILE 81 HG23 0.14 0.01 -0.33 -0.04 0.93 0.71 3di8A1 ILE 81 HD13 0.12 -0.01 -0.18 -0.04 0.88 0.77 3di8A1 THR 82 H 0.08 0.71 0.32 -0.55 8.28 8.83 3di8A1 THR 82 HA 0.06 0.24 0.87 -0.75 4.39 4.81 3di8A1 THR 82 HB 0.23 -0.01 0.07 -0.04 4.32 4.56 3di8A1 THR 82 HG23 0.08 -0.00 -0.28 -0.04 1.22 0.98 3di8A1 ASP 83 H 0.05 0.68 0.27 -0.55 8.40 8.85 3di8A1 ASP 83 HA -0.01 0.14 0.86 -0.75 4.63 4.86 3di8A1 ASP 83 HB2 0.03 -0.02 0.04 -0.04 2.71 2.72 3di8A1 ASP 83 HB3 0.05 -0.03 0.10 -0.04 2.70 2.77 3di8A1 CYS 84 H 0.01 0.62 0.30 -0.55 8.50 8.88 3di8A1 CYS 84 HA 0.14 0.28 0.98 -0.75 4.58 5.23 3di8A1 CYS 84 HB2 -0.04 0.12 0.17 -0.04 2.97 3.17 3di8A1 CYS 84 HB3 -0.09 -0.05 -0.06 -0.04 2.97 2.73 3di8A1 ARG 85 H 0.21 0.43 0.27 -0.55 8.46 8.82 3di8A1 ARG 85 HA 0.19 0.40 1.07 -0.75 4.34 5.25 3di8A1 ARG 85 HB2 0.08 -0.08 0.05 -0.04 1.90 1.91 3di8A1 ARG 85 HB3 0.06 0.10 0.08 -0.04 1.80 2.01 3di8A1 ARG 85 HG2 0.07 0.07 -0.01 -0.04 1.67 1.76 3di8A1 ARG 85 HG3 0.07 -0.12 -0.42 -0.04 1.67 1.16 3di8A1 ARG 85 HD2 0.05 -0.03 -0.07 -0.04 3.22 3.12 3di8A1 ARG 85 HD3 0.04 0.05 -0.02 -0.04 3.22 3.25 3di8A1 GLU 86 H 0.06 0.60 0.33 -0.55 8.60 9.04 3di8A1 GLU 86 HA -0.43 0.15 0.71 -0.75 4.29 3.97 3di8A1 GLU 86 HB2 -0.07 -0.03 0.18 -0.04 2.09 2.12 3di8A1 GLU 86 HB3 -0.16 0.12 0.06 -0.04 1.99 1.98 3di8A1 GLU 86 HG2 -0.59 -0.11 0.02 -0.04 2.34 1.61 3di8A1 GLU 86 HG3 -0.15 0.16 0.02 -0.04 2.34 2.33 3di8A1 THR 87 H -0.15 0.36 0.29 -0.55 8.28 8.24 3di8A1 THR 87 HA -0.02 0.17 0.64 -0.75 4.39 4.42 3di8A1 THR 87 HB -0.02 -0.09 0.13 -0.04 4.32 4.31 3di8A1 THR 87 HG23 0.00 0.01 -0.14 -0.04 1.22 1.05 3di8A1 GLY 88 H -0.02 0.13 0.15 -0.55 8.43 8.15 3di8A1 GLY 88 HA2 -0.02 0.15 0.42 -0.51 4.01 4.05 3di8A1 GLY 88 HA3 -0.01 0.02 0.34 -0.51 4.01 3.85 3di8A1 SER 89 H -0.02 -0.02 -0.21 -0.55 8.46 7.65 3di8A1 SER 89 HA -0.02 0.16 0.47 -0.75 4.49 4.34 3di8A1 SER 89 HB2 -0.02 -0.06 -0.02 -0.04 3.95 3.81 3di8A1 SER 89 HB3 -0.02 0.05 0.08 -0.04 3.93 4.00 3di8A1 SER 90 H -0.06 0.31 -0.59 -0.55 8.46 7.58 3di8A1 SER 90 HA -0.07 0.16 0.52 -0.75 4.49 4.34 3di8A1 SER 90 HB2 -0.19 0.02 0.27 -0.04 3.95 4.02 3di8A1 SER 90 HB3 -0.12 0.19 0.16 -0.04 3.93 4.11 3di8A1 LYS 91 H -0.03 0.60 0.06 -0.55 8.42 8.50 3di8A1 LYS 91 HA 0.02 0.01 0.54 -0.75 4.32 4.13 3di8A1 LYS 91 HB2 -0.01 0.14 -0.28 -0.04 1.87 1.68 3di8A1 LYS 91 HB3 -0.01 -0.01 -0.00 -0.04 1.79 1.73 3di8A1 LYS 91 HG2 0.02 0.13 -0.15 -0.04 1.46 1.42 3di8A1 LYS 91 HG3 0.03 -0.05 0.05 -0.04 1.46 1.45 3di8A1 LYS 91 HD2 0.00 0.00 -0.02 -0.04 1.69 1.64 3di8A1 LYS 91 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.57 3di8A1 LYS 91 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.95 3di8A1 LYS 91 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 3di8A1 TYR 92 H 0.14 0.12 0.03 -0.55 8.29 8.04 3di8A1 TYR 92 HA -0.01 -0.05 0.26 -0.75 4.56 4.00 3di8A1 TYR 92 HB2 -0.00 -0.11 0.05 -0.04 3.06 2.95 3di8A1 TYR 92 HB3 -0.00 0.04 0.05 -0.04 2.98 3.02 3di8A1 TYR 92 HD2 0.01 -0.07 -0.29 -0.04 7.15 6.75 3di8A1 TYR 92 HE2 0.01 0.14 -0.24 -0.04 6.85 6.71 3di8A1 PRO 93 HA -1.28 0.04 0.26 -0.51 4.44 2.94 3di8A1 PRO 93 HB2 -0.46 0.03 0.17 -0.04 2.28 1.98 3di8A1 PRO 93 HB3 -1.05 0.06 0.09 -0.04 2.02 1.08 3di8A1 PRO 93 HG2 -0.20 0.03 -0.04 -0.04 2.03 1.77 3di8A1 PRO 93 HG3 -0.20 0.01 0.07 -0.04 2.03 1.86 3di8A1 PRO 93 HD2 -0.11 0.12 0.33 -0.04 3.68 3.98 3di8A1 PRO 93 HD3 -0.15 0.07 0.11 -0.04 3.65 3.64 3di8A1 ASN 94 H -0.11 0.74 0.21 -0.55 8.53 8.83 3di8A1 ASN 94 HA -0.07 0.17 0.90 -0.75 4.76 5.01 3di8A1 ASN 94 HB2 -0.05 0.17 0.21 -0.04 2.88 3.17 3di8A1 ASN 94 HB3 -0.04 -0.04 0.13 -0.04 2.79 2.79 3di8A1 ASN 94 HD21 -0.05 -0.03 -0.04 -0.04 7.03 6.87 3di8A1 ASN 94 HD22 -0.04 0.00 -0.00 -0.04 7.74 7.66 3di8A1 CYS 95 H -0.01 0.21 -0.28 -0.55 8.50 7.87 3di8A1 CYS 95 HA -0.06 -0.02 0.35 -0.75 4.58 4.09 3di8A1 CYS 95 HB2 0.16 0.03 -0.09 -0.04 2.97 3.03 3di8A1 CYS 95 HB3 -0.00 0.01 -0.09 -0.04 2.97 2.85 3di8A1 ALA 96 H -0.32 0.23 0.14 -0.55 8.40 7.91 3di8A1 ALA 96 HA -0.00 0.11 0.73 -0.75 4.34 4.42 3di8A1 ALA 96 HB3 -0.06 0.02 -0.15 -0.04 1.41 1.18 3di8A1 TYR 97 H 0.15 0.17 0.09 -0.55 8.29 8.15 3di8A1 TYR 97 HA 0.03 0.30 1.05 -0.75 4.56 5.18 3di8A1 TYR 97 HB2 0.04 -0.17 -0.22 -0.04 3.06 2.67 3di8A1 TYR 97 HB3 0.06 0.08 -0.21 -0.04 2.98 2.86 3di8A1 TYR 97 HD2 0.03 -0.06 -0.47 -0.04 7.15 6.61 3di8A1 TYR 97 HE2 0.02 0.14 -0.25 -0.04 6.85 6.72 3di8A1 LYS 98 H 0.13 0.80 0.32 -0.55 8.42 9.12 3di8A1 LYS 98 HA 0.08 0.07 0.77 -0.75 4.32 4.49 3di8A1 LYS 98 HB2 0.05 -0.03 0.07 -0.04 1.87 1.91 3di8A1 LYS 98 HB3 0.07 0.07 0.14 -0.04 1.79 2.03 3di8A1 LYS 98 HG2 0.06 0.01 -0.38 -0.04 1.46 1.11 3di8A1 LYS 98 HG3 0.05 -0.01 0.01 -0.04 1.46 1.46 3di8A1 LYS 98 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 3di8A1 LYS 98 HD3 0.04 0.02 -0.05 -0.04 1.68 1.65 3di8A1 LYS 98 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.94 3di8A1 LYS 98 HE3 0.04 -0.01 -0.11 -0.04 2.99 2.87 3di8A1 THR 99 H 0.09 0.19 0.21 -0.55 8.28 8.22 3di8A1 THR 99 HA 0.13 0.25 0.86 -0.75 4.39 4.87 3di8A1 THR 99 HB 0.09 -0.00 0.22 -0.04 4.32 4.59 3di8A1 THR 99 HG23 0.10 0.02 -0.19 -0.04 1.22 1.11 3di8A1 THR 100 H 0.08 0.71 0.26 -0.55 8.28 8.78 3di8A1 THR 100 HA 0.03 0.19 1.08 -0.75 4.39 4.94 3di8A1 THR 100 HB 0.04 -0.06 0.16 -0.04 4.32 4.42 3di8A1 THR 100 HG23 0.03 0.02 -0.11 -0.04 1.22 1.12 3di8A1 GLN 101 H -0.00 0.17 0.14 -0.55 8.47 8.23 3di8A1 GLN 101 HA -0.01 0.21 0.85 -0.75 4.36 4.66 3di8A1 GLN 101 HB2 -0.09 -0.07 0.11 -0.04 2.15 2.05 3di8A1 GLN 101 HB3 -0.04 -0.00 0.18 -0.04 2.02 2.11 3di8A1 GLN 101 HG2 -0.11 0.02 0.02 -0.04 2.40 2.29 3di8A1 GLN 101 HG3 -0.06 0.02 -0.15 -0.04 2.39 2.16 3di8A1 GLN 101 HE21 -0.11 -0.03 0.12 -0.04 6.97 6.91 3di8A1 GLN 101 HE22 -0.07 -0.02 0.04 -0.04 7.69 7.60 3di8A1 ALA 102 H 0.02 0.71 0.49 -0.55 8.40 9.06 3di8A1 ALA 102 HA 0.00 0.12 0.60 -0.75 4.34 4.30 3di8A1 ALA 102 HB3 0.03 0.01 -0.10 -0.04 1.41 1.31 3di8A1 ASN 103 H 0.01 0.24 0.13 -0.55 8.53 8.35 3di8A1 ASN 103 HA 0.01 0.36 0.92 -0.75 4.76 5.30 3di8A1 ASN 103 HB2 -0.01 -0.03 0.16 -0.04 2.88 2.96 3di8A1 ASN 103 HB3 -0.02 -0.00 -0.07 -0.04 2.79 2.65 3di8A1 ASN 103 HD21 -0.02 0.02 -0.08 -0.04 7.03 6.91 3di8A1 ASN 103 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.63 3di8A1 LYS 104 H 0.02 0.60 0.27 -0.55 8.42 8.76 3di8A1 LYS 104 HA -0.04 0.20 0.90 -0.75 4.32 4.63 3di8A1 LYS 104 HB2 0.09 0.04 -0.13 -0.04 1.87 1.82 3di8A1 LYS 104 HB3 0.08 -0.12 0.07 -0.04 1.79 1.78 3di8A1 LYS 104 HG2 0.05 -0.14 -0.60 -0.04 1.46 0.72 3di8A1 LYS 104 HG3 0.07 0.00 -0.21 -0.04 1.46 1.28 3di8A1 LYS 104 HD2 0.05 -0.06 -0.06 -0.04 1.69 1.57 3di8A1 LYS 104 HD3 0.03 0.26 0.11 -0.04 1.68 2.04 3di8A1 LYS 104 HE2 0.02 -0.50 -0.03 -0.04 2.99 2.44 3di8A1 LYS 104 HE3 0.03 0.00 -0.05 -0.04 2.99 2.93 3di8A1 HIS 105 H 0.12 0.64 0.17 -0.55 8.41 8.79 3di8A1 HIS 105 HA 0.05 0.20 0.67 -0.75 4.63 4.79 3di8A1 HIS 105 HB2 0.02 -0.10 0.04 -0.04 3.26 3.18 3di8A1 HIS 105 HB3 0.02 0.13 0.02 -0.04 3.20 3.32 3di8A1 HIS 105 HD2 0.07 0.28 -0.55 -0.04 6.97 6.72 3di8A1 HIS 105 HE1 0.03 -0.05 -0.02 -0.04 7.75 7.67 3di8A1 ILE 106 H 0.09 0.17 0.27 -0.55 8.25 8.23 3di8A1 ILE 106 HA 0.00 0.22 1.09 -0.75 4.18 4.73 3di8A1 ILE 106 HB -0.04 0.04 0.02 -0.04 1.89 1.87 3di8A1 ILE 106 HG12 0.07 -0.01 0.11 -0.04 1.49 1.62 3di8A1 ILE 106 HG13 -0.00 -0.04 -0.08 -0.04 1.21 1.05 3di8A1 ILE 106 HG23 0.25 0.01 -0.11 -0.04 0.93 1.05 3di8A1 ILE 106 HD13 0.13 0.01 -0.05 -0.04 0.88 0.93 3di8A1 ILE 107 H -0.45 0.61 0.33 -0.55 8.25 8.19 3di8A1 ILE 107 HA -0.11 0.44 1.08 -0.75 4.18 4.83 3di8A1 ILE 107 HB -0.19 -0.12 0.07 -0.04 1.89 1.60 3di8A1 ILE 107 HG12 -0.07 0.06 -0.19 -0.04 1.49 1.25 3di8A1 ILE 107 HG13 -0.07 -0.08 -0.57 -0.04 1.21 0.45 3di8A1 ILE 107 HG23 -0.10 -0.00 -0.29 -0.04 0.93 0.49 3di8A1 ILE 107 HD13 -0.06 0.00 -0.25 -0.04 0.88 0.53 3di8A1 VAL 108 H -0.08 0.64 0.29 -0.55 8.24 8.54 3di8A1 VAL 108 HA -0.15 0.07 1.16 -0.75 4.13 4.46 3di8A1 VAL 108 HB -0.19 0.06 0.11 -0.04 2.12 2.07 3di8A1 VAL 108 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.80 3di8A1 VAL 108 HG23 -0.11 0.02 -0.11 -0.04 0.95 0.71 3di8A1 ALA 109 H 0.00 0.41 0.30 -0.55 8.40 8.56 3di8A1 ALA 109 HA 0.02 0.32 0.88 -0.75 4.34 4.80 3di8A1 ALA 109 HB3 0.09 -0.03 0.01 -0.04 1.41 1.44 3di8A1 CYS 110 H -0.04 0.69 0.31 -0.55 8.50 8.92 3di8A1 CYS 110 HA -0.37 0.20 1.03 -0.75 4.58 4.69 3di8A1 CYS 110 HB2 -0.89 0.05 -0.04 -0.04 2.97 2.05 3di8A1 CYS 110 HB3 -1.10 0.01 -0.24 -0.04 2.97 1.60 3di8A1 GLU 111 H -0.36 0.65 0.31 -0.55 8.60 8.65 3di8A1 GLU 111 HA 0.03 0.12 0.54 -0.75 4.29 4.22 3di8A1 GLU 111 HB2 0.02 -0.07 0.14 -0.04 2.09 2.14 3di8A1 GLU 111 HB3 -0.02 0.09 -0.11 -0.04 1.99 1.91 3di8A1 GLU 111 HG2 -0.13 -0.03 -0.15 -0.04 2.34 1.99 3di8A1 GLU 111 HG3 -0.07 0.00 -0.21 -0.04 2.34 2.02 3di8A1 GLY 112 H 0.13 0.10 0.13 -0.55 8.43 8.24 3di8A1 GLY 112 HA2 0.05 -0.01 0.30 -0.51 4.01 3.84 3di8A1 GLY 112 HA3 0.02 0.15 0.51 -0.51 4.01 4.18 3di8A1 ASN 113 H 0.03 0.20 0.04 -0.55 8.53 8.25 3di8A1 ASN 113 HA 0.04 0.02 0.51 -0.75 4.76 4.59 3di8A1 ASN 113 HB2 0.01 -0.02 0.12 -0.04 2.88 2.95 3di8A1 ASN 113 HB3 0.01 0.02 0.01 -0.04 2.79 2.79 3di8A1 ASN 113 HD21 -0.02 0.01 -0.04 -0.04 7.03 6.94 3di8A1 ASN 113 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.67 3di8A1 PRO 114 HA 0.03 0.05 0.29 -0.51 4.44 4.30 3di8A1 PRO 114 HB2 -0.00 0.09 -0.11 -0.04 2.28 2.21 3di8A1 PRO 114 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 3di8A1 PRO 114 HG2 -0.01 0.01 -0.06 -0.04 2.03 1.93 3di8A1 PRO 114 HG3 -0.00 0.02 0.03 -0.04 2.03 2.03 3di8A1 PRO 114 HD2 0.00 0.10 0.28 -0.04 3.68 4.01 3di8A1 PRO 114 HD3 0.00 0.08 0.25 -0.04 3.65 3.94 3di8A1 TYR 115 H 0.11 0.11 0.01 -0.55 8.29 7.97 3di8A1 TYR 115 HA -0.07 0.16 0.21 -0.75 4.56 4.10 3di8A1 TYR 115 HB2 -0.07 -0.00 0.09 -0.04 3.06 3.04 3di8A1 TYR 115 HB3 -0.11 -0.03 0.13 -0.04 2.98 2.93 3di8A1 TYR 115 HD2 -0.15 0.07 -0.12 -0.04 7.15 6.91 3di8A1 TYR 115 HE2 -0.21 0.06 -0.05 -0.04 6.85 6.61 3di8A1 VAL 116 H -0.20 0.50 0.21 -0.55 8.24 8.20 3di8A1 VAL 116 HA -0.23 0.21 0.84 -0.75 4.13 4.19 3di8A1 VAL 116 HB -0.15 0.02 0.06 -0.04 2.12 2.01 3di8A1 VAL 116 HG13 -0.06 -0.03 -0.40 -0.04 0.97 0.44 3di8A1 VAL 116 HG23 -0.11 0.04 -0.09 -0.04 0.95 0.75 3di8A1 PRO 117 HA -0.47 0.20 0.54 -0.51 4.44 4.20 3di8A1 PRO 117 HB2 -2.00 -0.02 0.01 -0.04 2.28 0.23 3di8A1 PRO 117 HB3 -1.21 0.03 0.01 -0.04 2.02 0.82 3di8A1 PRO 117 HG2 -0.37 -0.01 -0.16 -0.04 2.03 1.45 3di8A1 PRO 117 HG3 -0.36 0.09 -0.03 -0.04 2.03 1.69 3di8A1 PRO 117 HD2 -0.29 0.06 0.15 -0.04 3.68 3.56 3di8A1 PRO 117 HD3 -0.25 0.17 0.24 -0.04 3.65 3.77 3di8A1 VAL 118 H -0.30 0.70 0.45 -0.55 8.24 8.54 3di8A1 VAL 118 HA -0.12 0.21 0.78 -0.75 4.13 4.24 3di8A1 VAL 118 HB -0.36 -0.05 0.05 -0.04 2.12 1.72 3di8A1 VAL 118 HG13 -0.15 -0.00 -0.24 -0.04 0.97 0.53 3di8A1 VAL 118 HG23 -0.27 0.00 -0.21 -0.04 0.95 0.43 3di8A1 HIS 119 H -0.04 0.31 0.32 -0.55 8.41 8.45 3di8A1 HIS 119 HA 0.27 0.21 0.67 -0.75 4.63 5.03 3di8A1 HIS 119 HB2 0.03 -0.15 0.02 -0.04 3.26 3.13 3di8A1 HIS 119 HB3 0.08 0.07 -0.04 -0.04 3.20 3.26 3di8A1 HIS 119 HD2 0.01 -0.08 -0.14 -0.04 6.97 6.73 3di8A1 HIS 119 HE1 0.05 -0.01 0.00 -0.04 7.75 7.74 3di8A1 PHE 120 H 0.28 0.25 0.12 -0.55 8.34 8.44 3di8A1 PHE 120 HA 0.06 0.15 0.98 -0.75 4.62 5.06 3di8A1 PHE 120 HB2 -1.02 0.04 0.06 -0.04 3.15 2.19 3di8A1 PHE 120 HB3 -0.50 0.01 0.16 -0.04 3.06 2.68 3di8A1 PHE 120 HD2 -0.11 0.00 -0.20 -0.04 7.28 6.93 3di8A1 PHE 120 HE2 -0.01 -0.06 -0.22 -0.04 7.38 7.05 3di8A1 PHE 120 HZ -0.00 -0.03 -0.17 -0.04 7.32 7.08 3di8A1 ASP 121 H -0.32 0.57 0.29 -0.55 8.40 8.39 3di8A1 ASP 121 HA -0.01 0.12 0.69 -0.75 4.63 4.68 3di8A1 ASP 121 HB2 -0.08 -0.06 -0.09 -0.04 2.71 2.44 3di8A1 ASP 121 HB3 -0.14 0.07 -0.02 -0.04 2.70 2.58 3di8A1 ALA 122 H -0.49 0.41 0.27 -0.55 8.40 8.05 3di8A1 ALA 122 HA 0.10 0.09 0.50 -0.75 4.34 4.28 3di8A1 ALA 122 HB3 -0.02 0.05 -0.15 -0.04 1.41 1.24 3di8A1 SER 123 H 0.10 0.28 0.18 -0.55 8.46 8.48 3di8A1 SER 123 HA 0.06 0.28 0.92 -0.75 4.49 5.00 3di8A1 SER 123 HB2 0.17 0.08 -0.02 -0.04 3.95 4.14 3di8A1 SER 123 HB3 0.32 -0.04 -0.09 -0.04 3.93 4.08 3di8A1 VAL 124 H 0.11 0.69 0.08 -0.55 8.24 8.57 3di8A1 VAL 124 HA 0.06 0.24 0.60 -0.75 4.13 4.28 3di8A1 VAL 124 HB 0.02 0.05 -0.15 -0.04 2.12 2.00 3di8A1 VAL 124 HG13 0.06 -0.00 -0.09 -0.04 0.97 0.89 3di8A1 VAL 124 HG23 0.04 0.01 0.02 -0.04 0.95 0.97