============================================================================= 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 6 1.000 20.142 -31.268 -10.411 -99.200 -91.000 HIS 8 0.900 15.236 -27.533 -8.362 -99.200 -91.000 TYR 9 0.840 7.914 -28.460 -11.082 -99.200 -91.000 HIS 19 0.900 -1.095 -15.901 13.501 -99.200 -91.000 TRP 49 1.040 -16.540 -31.095 6.676 -99.200 -91.000 TRP6 49 1.020 -17.991 -30.740 8.502 -99.200 -91.000 PHE 74 1.000 -6.937 -22.688 4.149 -99.200 -91.000 TYR 75 0.840 -9.287 -16.519 10.262 -99.200 -91.000 PHE 80 1.000 -11.264 -18.998 13.708 -99.200 -91.000 TYR 82 0.840 -21.759 -24.506 17.001 -99.200 -91.000 TRP 87 1.040 -20.052 -24.806 12.563 -99.200 -91.000 TRP6 87 1.020 -17.989 -25.904 12.883 -99.200 -91.000 PHE 101 1.000 -12.218 -26.608 12.048 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vd0A16 THR 1 HA 0.00 -0.09 0.20 -0.75 4.39 3.75 1vd0A16 THR 1 HB 0.00 -0.01 0.04 -0.04 4.32 4.32 1vd0A16 THR 1 HG23 0.00 -0.01 0.02 -0.04 1.22 1.20 1vd0A16 SER 2 H 0.00 0.13 -0.01 -0.55 8.46 8.04 1vd0A16 SER 2 HA 0.00 0.05 0.58 -0.75 4.49 4.38 1vd0A16 SER 2 HB2 0.00 -0.05 -0.02 -0.04 3.95 3.84 1vd0A16 SER 2 HB3 0.00 -0.01 0.01 -0.04 3.93 3.89 1vd0A16 LYS 3 H 0.01 0.16 0.13 -0.55 8.42 8.16 1vd0A16 LYS 3 HA 0.01 0.23 0.95 -0.75 4.32 4.75 1vd0A16 LYS 3 HB2 0.01 -0.00 0.01 -0.04 1.87 1.85 1vd0A16 LYS 3 HB3 0.02 -0.00 0.14 -0.04 1.79 1.90 1vd0A16 LYS 3 HG2 0.01 0.02 -0.02 -0.04 1.46 1.43 1vd0A16 LYS 3 HG3 0.01 0.10 -0.14 -0.04 1.46 1.39 1vd0A16 LYS 3 HD2 0.01 -0.20 -0.28 -0.04 1.69 1.17 1vd0A16 LYS 3 HD3 0.01 0.04 -0.08 -0.04 1.68 1.61 1vd0A16 LYS 3 HE2 0.01 0.01 -0.08 -0.04 2.99 2.88 1vd0A16 LYS 3 HE3 0.01 0.02 -0.07 -0.04 2.99 2.91 1vd0A16 GLU 4 H 0.02 0.26 0.21 -0.55 8.60 8.54 1vd0A16 GLU 4 HA 0.02 0.13 0.64 -0.75 4.29 4.33 1vd0A16 GLU 4 HB2 0.02 -0.02 0.06 -0.04 2.09 2.11 1vd0A16 GLU 4 HB3 0.01 0.11 -0.20 -0.04 1.99 1.87 1vd0A16 GLU 4 HG2 0.02 -0.06 0.01 -0.04 2.34 2.27 1vd0A16 GLU 4 HG3 0.03 0.00 -0.18 -0.04 2.34 2.15 1vd0A16 THR 5 H 0.07 0.25 0.14 -0.55 8.28 8.19 1vd0A16 THR 5 HA 0.08 0.06 0.48 -0.75 4.39 4.26 1vd0A16 THR 5 HB 0.06 -0.05 -0.18 -0.04 4.32 4.11 1vd0A16 THR 5 HG23 0.06 -0.02 -0.18 -0.04 1.22 1.04 1vd0A16 PHE 6 H 0.13 0.22 0.08 -0.55 8.34 8.22 1vd0A16 PHE 6 HA 0.02 0.05 0.48 -0.75 4.62 4.41 1vd0A16 PHE 6 HB2 0.01 0.14 -0.22 -0.04 3.15 3.03 1vd0A16 PHE 6 HB3 0.01 -0.02 -0.01 -0.04 3.06 3.01 1vd0A16 PHE 6 HD2 0.00 0.04 0.01 -0.04 7.28 7.29 1vd0A16 PHE 6 HE2 -0.08 0.00 -0.03 -0.04 7.38 7.23 1vd0A16 PHE 6 HZ -0.14 -0.00 -0.03 -0.04 7.32 7.11 1vd0A16 THR 7 H -0.43 0.24 0.10 -0.55 8.28 7.64 1vd0A16 THR 7 HA -0.04 0.08 0.59 -0.75 4.39 4.27 1vd0A16 THR 7 HB 0.01 0.11 0.08 -0.04 4.32 4.48 1vd0A16 THR 7 HG23 -0.02 -0.04 -0.12 -0.04 1.22 1.00 1vd0A16 HIS 8 H 0.10 0.25 0.20 -0.55 8.41 8.42 1vd0A16 HIS 8 HA -0.04 0.18 0.72 -0.75 4.63 4.73 1vd0A16 HIS 8 HB2 -0.13 0.03 0.13 -0.04 3.26 3.25 1vd0A16 HIS 8 HB3 -0.32 -0.04 -0.23 -0.04 3.20 2.57 1vd0A16 HIS 8 HD2 -0.01 -0.04 -0.03 -0.04 6.97 6.84 1vd0A16 HIS 8 HE1 0.02 0.02 -0.08 -0.04 7.75 7.66 1vd0A16 TYR 9 H -0.22 0.26 0.17 -0.55 8.29 7.95 1vd0A16 TYR 9 HA -0.47 0.05 0.47 -0.75 4.56 3.86 1vd0A16 TYR 9 HB2 -0.14 0.01 0.11 -0.04 3.06 3.00 1vd0A16 TYR 9 HB3 -0.14 0.13 -0.29 -0.04 2.98 2.64 1vd0A16 TYR 9 HD2 -0.07 -0.03 -0.22 -0.04 7.15 6.79 1vd0A16 TYR 9 HE2 -0.03 0.01 -0.06 -0.04 6.85 6.72 1vd0A16 GLN 10 H -0.09 0.26 0.19 -0.55 8.47 8.29 1vd0A16 GLN 10 HA -0.23 0.13 0.57 -0.75 4.36 4.07 1vd0A16 GLN 10 HB2 -0.10 -0.10 -0.13 -0.04 2.15 1.78 1vd0A16 GLN 10 HB3 -0.07 0.11 0.06 -0.04 2.02 2.08 1vd0A16 GLN 10 HG2 -0.23 0.03 0.25 -0.04 2.40 2.41 1vd0A16 GLN 10 HG3 -0.20 -0.00 -0.11 -0.04 2.39 2.03 1vd0A16 GLN 10 HE21 -0.03 -0.02 0.01 -0.04 6.97 6.89 1vd0A16 GLN 10 HE22 -0.05 -0.02 0.00 -0.04 7.69 7.58 1vd0A16 PRO 11 HA 0.01 0.08 0.47 -0.51 4.44 4.49 1vd0A16 PRO 11 HB2 0.01 0.08 0.10 -0.04 2.28 2.43 1vd0A16 PRO 11 HB3 -0.00 -0.02 -0.03 -0.04 2.02 1.92 1vd0A16 PRO 11 HG2 -0.02 -0.02 0.10 -0.04 2.03 2.06 1vd0A16 PRO 11 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 1vd0A16 PRO 11 HD2 -0.07 0.11 0.26 -0.04 3.68 3.94 1vd0A16 PRO 11 HD3 -0.05 0.17 0.19 -0.04 3.65 3.91 1vd0A16 GLN 12 H 0.00 0.16 0.11 -0.55 8.47 8.20 1vd0A16 GLN 12 HA 0.00 0.14 0.62 -0.75 4.36 4.37 1vd0A16 GLN 12 HB2 0.00 -0.02 0.15 -0.04 2.15 2.24 1vd0A16 GLN 12 HB3 0.00 0.05 0.21 -0.04 2.02 2.24 1vd0A16 GLN 12 HG2 0.00 -0.02 0.11 -0.04 2.40 2.45 1vd0A16 GLN 12 HG3 0.00 0.03 0.17 -0.04 2.39 2.54 1vd0A16 GLN 12 HE21 0.01 -0.02 0.02 -0.04 6.97 6.94 1vd0A16 GLN 12 HE22 0.01 -0.01 0.04 -0.04 7.69 7.68 1vd0A16 GLY 13 H -0.01 0.20 -0.82 -0.55 8.43 7.26 1vd0A16 GLY 13 HA2 -0.01 -0.02 0.31 -0.51 4.01 3.78 1vd0A16 GLY 13 HA3 -0.01 0.07 0.29 -0.51 4.01 3.85 1vd0A16 ASN 14 H -0.01 0.16 0.04 -0.55 8.53 8.17 1vd0A16 ASN 14 HA -0.02 0.17 0.79 -0.75 4.76 4.94 1vd0A16 ASN 14 HB2 -0.01 0.02 0.00 -0.04 2.88 2.85 1vd0A16 ASN 14 HB3 -0.01 0.06 -0.11 -0.04 2.79 2.70 1vd0A16 ASN 14 HD21 0.01 0.03 -0.02 -0.04 7.03 7.00 1vd0A16 ASN 14 HD22 0.00 -0.01 -0.25 -0.04 7.74 7.43 1vd0A16 SER 15 H -0.03 0.31 0.10 -0.55 8.46 8.29 1vd0A16 SER 15 HA -0.07 0.05 0.53 -0.75 4.49 4.25 1vd0A16 SER 15 HB2 -0.05 0.06 -0.31 -0.04 3.95 3.61 1vd0A16 SER 15 HB3 -0.05 -0.02 -0.13 -0.04 3.93 3.69 1vd0A16 ASP 16 H -0.10 0.37 0.19 -0.55 8.40 8.32 1vd0A16 ASP 16 HA -0.05 0.26 0.94 -0.75 4.63 5.02 1vd0A16 ASP 16 HB2 -0.09 0.06 0.05 -0.04 2.71 2.68 1vd0A16 ASP 16 HB3 -0.06 -0.03 0.07 -0.04 2.70 2.64 1vd0A16 PRO 17 HA -0.09 0.11 0.42 -0.51 4.44 4.37 1vd0A16 PRO 17 HB2 -0.04 0.06 0.12 -0.04 2.28 2.38 1vd0A16 PRO 17 HB3 -0.02 0.03 0.08 -0.04 2.02 2.08 1vd0A16 PRO 17 HG2 -0.02 0.03 0.01 -0.04 2.03 2.01 1vd0A16 PRO 17 HG3 -0.02 0.07 0.08 -0.04 2.03 2.11 1vd0A16 PRO 17 HD2 -0.04 0.09 0.23 -0.04 3.68 3.92 1vd0A16 PRO 17 HD3 -0.04 0.22 0.22 -0.04 3.65 4.01 1vd0A16 ALA 18 H -0.05 0.04 -0.73 -0.55 8.40 7.12 1vd0A16 ALA 18 HA 0.06 0.16 0.51 -0.75 4.34 4.32 1vd0A16 ALA 18 HB3 -0.05 0.01 0.06 -0.04 1.41 1.39 1vd0A16 HIS 19 H -0.05 0.30 -0.88 -0.55 8.41 7.24 1vd0A16 HIS 19 HA -0.02 0.03 0.24 -0.75 4.63 4.13 1vd0A16 HIS 19 HB2 0.05 0.05 -0.25 -0.04 3.26 3.07 1vd0A16 HIS 19 HB3 0.08 -0.07 0.26 -0.04 3.20 3.43 1vd0A16 HIS 19 HD2 0.02 -0.03 0.02 -0.04 6.97 6.93 1vd0A16 HIS 19 HE1 -0.00 -0.00 0.03 -0.04 7.75 7.73 1vd0A16 THR 20 H -0.10 0.16 -0.46 -0.55 8.28 7.33 1vd0A16 THR 20 HA -0.20 0.05 0.87 -0.75 4.39 4.35 1vd0A16 THR 20 HB -0.32 0.11 -0.20 -0.04 4.32 3.87 1vd0A16 THR 20 HG23 -0.52 0.01 -0.28 -0.04 1.22 0.39 1vd0A16 ALA 21 H -0.64 0.68 0.23 -0.55 8.40 8.12 1vd0A16 ALA 21 HA -0.27 0.10 0.81 -0.75 4.34 4.23 1vd0A16 ALA 21 HB3 -0.63 0.02 -0.01 -0.04 1.41 0.75 1vd0A16 THR 22 H -0.13 0.24 0.14 -0.55 8.28 7.97 1vd0A16 THR 22 HA -0.03 0.43 1.10 -0.75 4.39 5.14 1vd0A16 THR 22 HB -0.01 0.04 -0.08 -0.04 4.32 4.24 1vd0A16 THR 22 HG23 -0.07 0.00 -0.24 -0.04 1.22 0.87 1vd0A16 ALA 23 H 0.26 0.39 0.21 -0.55 8.40 8.71 1vd0A16 ALA 23 HA 0.14 0.26 0.76 -0.75 4.34 4.75 1vd0A16 ALA 23 HB3 0.17 -0.03 0.07 -0.04 1.41 1.57 1vd0A16 PRO 24 HA 0.03 0.21 0.51 -0.51 4.44 4.68 1vd0A16 PRO 24 HB2 0.03 -0.01 0.19 -0.04 2.28 2.44 1vd0A16 PRO 24 HB3 0.02 0.11 0.17 -0.04 2.02 2.27 1vd0A16 PRO 24 HG2 0.02 -0.07 0.07 -0.04 2.03 2.01 1vd0A16 PRO 24 HG3 0.03 0.18 0.17 -0.04 2.03 2.37 1vd0A16 PRO 24 HD2 0.05 -0.10 0.21 -0.04 3.68 3.81 1vd0A16 PRO 24 HD3 0.05 0.20 0.24 -0.04 3.65 4.11 1vd0A16 GLY 25 H 0.04 -0.21 -1.00 -0.55 8.43 6.72 1vd0A16 GLY 25 HA2 0.01 -0.15 0.30 -0.51 4.01 3.66 1vd0A16 GLY 25 HA3 0.02 0.20 0.08 -0.51 4.01 3.79 1vd0A16 GLY 26 H -0.00 0.20 0.18 -0.55 8.43 8.26 1vd0A16 GLY 26 HA2 0.00 0.32 0.76 -0.51 4.01 4.59 1vd0A16 GLY 26 HA3 -0.00 -0.11 0.16 -0.51 4.01 3.55 1vd0A16 LEU 27 H -0.00 -0.01 0.11 -0.55 8.37 7.93 1vd0A16 LEU 27 HA -0.01 -0.01 0.42 -0.75 4.35 3.99 1vd0A16 LEU 27 HB2 -0.00 0.10 -0.11 -0.04 1.64 1.58 1vd0A16 LEU 27 HB3 -0.01 -0.05 -0.05 -0.04 1.64 1.49 1vd0A16 LEU 27 HG -0.02 -0.05 0.15 -0.04 1.64 1.68 1vd0A16 LEU 27 HD13 -0.01 0.03 -0.13 -0.04 0.93 0.78 1vd0A16 LEU 27 HD23 -0.01 0.05 0.07 -0.04 0.89 0.96 1vd0A16 SER 28 H -0.01 0.09 0.19 -0.55 8.46 8.19 1vd0A16 SER 28 HA -0.01 0.28 0.91 -0.75 4.49 4.92 1vd0A16 SER 28 HB2 -0.01 0.07 0.00 -0.04 3.95 3.97 1vd0A16 SER 28 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 1vd0A16 ALA 29 H -0.01 0.12 0.07 -0.55 8.40 8.03 1vd0A16 ALA 29 HA -0.01 0.08 0.45 -0.75 4.34 4.10 1vd0A16 ALA 29 HB3 -0.01 0.05 -0.03 -0.04 1.41 1.38 1vd0A16 LYS 30 H -0.01 0.15 0.16 -0.55 8.42 8.18 1vd0A16 LYS 30 HA -0.00 -0.04 0.53 -0.75 4.32 4.05 1vd0A16 LYS 30 HB2 -0.01 0.02 0.14 -0.04 1.87 1.98 1vd0A16 LYS 30 HB3 -0.00 0.07 0.00 -0.04 1.79 1.82 1vd0A16 LYS 30 HG2 -0.00 0.02 0.04 -0.04 1.46 1.48 1vd0A16 LYS 30 HG3 -0.00 -0.09 0.12 -0.04 1.46 1.44 1vd0A16 LYS 30 HD2 -0.00 0.04 0.02 -0.04 1.69 1.70 1vd0A16 LYS 30 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 1vd0A16 LYS 30 HE2 -0.00 -0.02 0.06 -0.04 2.99 2.99 1vd0A16 LYS 30 HE3 -0.01 -0.01 0.07 -0.04 2.99 3.01 1vd0A16 ALA 31 H -0.00 0.62 0.47 -0.55 8.40 8.93 1vd0A16 ALA 31 HA -0.01 0.21 0.96 -0.75 4.34 4.75 1vd0A16 ALA 31 HB3 -0.01 -0.03 0.02 -0.04 1.41 1.35 1vd0A16 PRO 32 HA -0.00 -0.03 0.48 -0.51 4.44 4.38 1vd0A16 PRO 32 HB2 -0.01 -0.02 0.10 -0.04 2.28 2.31 1vd0A16 PRO 32 HB3 -0.01 0.21 -0.01 -0.04 2.02 2.17 1vd0A16 PRO 32 HG2 -0.01 0.10 0.04 -0.04 2.03 2.12 1vd0A16 PRO 32 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 1vd0A16 PRO 32 HD2 -0.01 0.08 0.24 -0.04 3.68 3.95 1vd0A16 PRO 32 HD3 -0.01 0.14 0.10 -0.04 3.65 3.84 1vd0A16 ALA 33 H -0.00 0.04 0.16 -0.55 8.40 8.05 1vd0A16 ALA 33 HA -0.00 0.08 0.26 -0.75 4.34 3.92 1vd0A16 ALA 33 HB3 0.01 -0.03 -0.15 -0.04 1.41 1.20 1vd0A16 MET 34 H -0.00 0.60 0.09 -0.55 8.47 8.60 1vd0A16 MET 34 HA -0.09 0.03 0.31 -0.75 4.52 4.02 1vd0A16 MET 34 HB2 -0.03 0.12 -0.34 -0.04 2.15 1.85 1vd0A16 MET 34 HB3 -0.08 -0.06 0.23 -0.04 2.03 2.08 1vd0A16 MET 34 HG2 0.02 0.04 -0.01 -0.04 2.63 2.65 1vd0A16 MET 34 HG3 0.00 0.00 -0.04 -0.04 2.56 2.49 1vd0A16 MET 34 HE3 -0.06 -0.02 -0.13 -0.04 2.10 1.85 1vd0A16 THR 35 H -0.11 0.14 -0.01 -0.55 8.28 7.76 1vd0A16 THR 35 HA -0.39 0.08 0.45 -0.75 4.39 3.77 1vd0A16 THR 35 HB -0.10 0.05 -0.02 -0.04 4.32 4.21 1vd0A16 THR 35 HG23 -0.10 0.00 -0.36 -0.04 1.22 0.72 1vd0A16 PRO 36 HA -0.05 0.23 0.46 -0.51 4.44 4.56 1vd0A16 PRO 36 HB2 -0.47 0.04 -0.06 -0.04 2.28 1.74 1vd0A16 PRO 36 HB3 -0.56 -0.02 -0.08 -0.04 2.02 1.31 1vd0A16 PRO 36 HG2 0.24 -0.01 0.05 -0.04 2.03 2.26 1vd0A16 PRO 36 HG3 -0.45 0.09 -0.02 -0.04 2.03 1.61 1vd0A16 PRO 36 HD2 -0.29 0.20 0.08 -0.04 3.68 3.63 1vd0A16 PRO 36 HD3 -0.96 0.12 -0.01 -0.04 3.65 2.77 1vd0A16 LEU 37 H -0.11 0.59 0.43 -0.55 8.37 8.73 1vd0A16 LEU 37 HA 0.06 -0.07 0.96 -0.75 4.35 4.55 1vd0A16 LEU 37 HB2 -0.24 -0.04 -0.17 -0.04 1.64 1.15 1vd0A16 LEU 37 HB3 -0.08 0.10 -0.28 -0.04 1.64 1.34 1vd0A16 LEU 37 HG -0.07 0.07 -0.21 -0.04 1.64 1.38 1vd0A16 LEU 37 HD13 -0.17 -0.04 -0.23 -0.04 0.93 0.45 1vd0A16 LEU 37 HD23 -0.02 0.03 -0.21 -0.04 0.89 0.64 1vd0A16 MET 38 H 0.02 0.72 0.12 -0.55 8.47 8.79 1vd0A16 MET 38 HA -0.06 0.33 0.98 -0.75 4.52 5.02 1vd0A16 MET 38 HB2 0.06 0.10 -0.02 -0.04 2.15 2.25 1vd0A16 MET 38 HB3 0.22 -0.18 -0.16 -0.04 2.03 1.86 1vd0A16 MET 38 HG2 0.10 0.17 -0.15 -0.04 2.63 2.70 1vd0A16 MET 38 HG3 0.03 -0.06 -0.16 -0.04 2.56 2.33 1vd0A16 MET 38 HE3 0.12 -0.01 0.03 -0.04 2.10 2.20 1vd0A16 LEU 39 H -0.04 0.33 0.15 -0.55 8.37 8.26 1vd0A16 LEU 39 HA -0.05 0.10 0.98 -0.75 4.35 4.62 1vd0A16 LEU 39 HB2 -0.07 -0.06 -0.02 -0.04 1.64 1.45 1vd0A16 LEU 39 HB3 -0.01 0.06 0.06 -0.04 1.64 1.71 1vd0A16 LEU 39 HG -0.04 -0.11 -0.22 -0.04 1.64 1.22 1vd0A16 LEU 39 HD13 0.05 -0.00 -0.10 -0.04 0.93 0.83 1vd0A16 LEU 39 HD23 0.01 -0.01 -0.21 -0.04 0.89 0.65 1vd0A16 ASP 40 H -0.01 0.66 0.28 -0.55 8.40 8.78 1vd0A16 ASP 40 HA 0.01 0.07 0.44 -0.75 4.63 4.40 1vd0A16 ASP 40 HB2 -0.00 0.19 0.12 -0.04 2.71 2.99 1vd0A16 ASP 40 HB3 0.00 -0.25 -0.00 -0.04 2.70 2.41 1vd0A16 THR 41 H 0.01 0.03 0.22 -0.55 8.28 7.99 1vd0A16 THR 41 HA 0.01 0.29 0.84 -0.75 4.39 4.77 1vd0A16 THR 41 HB 0.01 -0.06 0.10 -0.04 4.32 4.33 1vd0A16 THR 41 HG23 0.01 0.02 -0.01 -0.04 1.22 1.20 1vd0A16 SER 42 H 0.01 -0.07 0.17 -0.55 8.46 8.01 1vd0A16 SER 42 HA 0.01 0.26 0.70 -0.75 4.49 4.70 1vd0A16 SER 42 HB2 0.01 -0.09 0.16 -0.04 3.95 3.98 1vd0A16 SER 42 HB3 0.01 0.09 0.01 -0.04 3.93 3.99 1vd0A16 SER 43 H 0.01 -0.05 0.05 -0.55 8.46 7.91 1vd0A16 SER 43 HA 0.01 0.17 0.39 -0.75 4.49 4.31 1vd0A16 SER 43 HB2 0.00 -0.13 0.05 -0.04 3.95 3.83 1vd0A16 SER 43 HB3 0.00 0.10 -0.04 -0.04 3.93 3.96 1vd0A16 ARG 44 H 0.01 -0.13 -0.84 -0.55 8.46 6.94 1vd0A16 ARG 44 HA 0.01 0.14 0.07 -0.75 4.34 3.81 1vd0A16 ARG 44 HB2 0.01 0.18 -0.16 -0.04 1.90 1.89 1vd0A16 ARG 44 HB3 0.01 -0.04 0.12 -0.04 1.80 1.85 1vd0A16 ARG 44 HG2 0.01 -0.02 -0.05 -0.04 1.67 1.57 1vd0A16 ARG 44 HG3 0.01 0.04 -0.39 -0.04 1.67 1.28 1vd0A16 ARG 44 HD2 0.01 -0.06 -0.04 -0.04 3.22 3.10 1vd0A16 ARG 44 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 1vd0A16 LYS 45 H 0.00 -0.02 -0.21 -0.55 8.42 7.64 1vd0A16 LYS 45 HA 0.01 0.19 0.68 -0.75 4.32 4.44 1vd0A16 LYS 45 HB2 -0.00 -0.11 -0.21 -0.04 1.87 1.51 1vd0A16 LYS 45 HB3 0.00 -0.03 -0.25 -0.04 1.79 1.47 1vd0A16 LYS 45 HG2 0.01 0.10 -0.19 -0.04 1.46 1.34 1vd0A16 LYS 45 HG3 0.01 0.26 -0.85 -0.04 1.46 0.84 1vd0A16 LYS 45 HD2 0.01 0.08 -0.06 -0.04 1.69 1.68 1vd0A16 LYS 45 HD3 0.00 -0.19 -0.13 -0.04 1.68 1.33 1vd0A16 LYS 45 HE2 0.00 -0.06 0.01 -0.04 2.99 2.91 1vd0A16 LYS 45 HE3 0.00 -0.06 0.04 -0.04 2.99 2.93 1vd0A16 LEU 46 H -0.01 0.13 0.01 -0.55 8.37 7.95 1vd0A16 LEU 46 HA -0.08 0.21 0.89 -0.75 4.35 4.62 1vd0A16 LEU 46 HB2 -0.10 0.05 -0.04 -0.04 1.64 1.51 1vd0A16 LEU 46 HB3 -0.08 -0.12 0.05 -0.04 1.64 1.45 1vd0A16 LEU 46 HG -0.27 0.04 -0.32 -0.04 1.64 1.05 1vd0A16 LEU 46 HD13 -0.44 0.01 -0.33 -0.04 0.93 0.13 1vd0A16 LEU 46 HD23 -0.95 -0.01 -0.19 -0.04 0.89 -0.31 1vd0A16 VAL 47 H -0.06 0.84 0.32 -0.55 8.24 8.78 1vd0A16 VAL 47 HA -0.03 0.04 0.78 -0.75 4.13 4.16 1vd0A16 VAL 47 HB -0.01 -0.07 0.01 -0.04 2.12 2.01 1vd0A16 VAL 47 HG13 -0.01 0.00 -0.57 -0.04 0.97 0.35 1vd0A16 VAL 47 HG23 -0.00 0.01 -0.10 -0.04 0.95 0.81 1vd0A16 ALA 48 H -0.01 0.06 0.11 -0.55 8.40 8.01 1vd0A16 ALA 48 HA 0.01 0.04 0.41 -0.75 4.34 4.05 1vd0A16 ALA 48 HB3 -0.00 0.04 0.08 -0.04 1.41 1.49 1vd0A16 TRP 49 H 0.18 0.40 0.36 -0.55 7.97 8.36 1vd0A16 TRP 49 HA -0.06 0.02 0.38 -0.75 4.62 4.20 1vd0A16 TRP 49 HB2 -0.11 -0.05 -0.34 -0.04 3.23 2.68 1vd0A16 TRP 49 HB3 -0.06 0.16 -0.02 -0.04 3.23 3.28 1vd0A16 TRP 49 HD1 -0.06 0.04 -0.02 -0.04 7.22 7.14 1vd0A16 TRP 49 HE1 -0.03 0.49 0.05 -0.04 10.20 10.67 1vd0A16 TRP 49 HE3 0.09 0.09 -0.05 -0.04 7.59 7.68 1vd0A16 TRP 49 HZ2 -0.00 0.08 -0.60 -0.04 7.44 6.88 1vd0A16 TRP 49 HZ3 0.34 0.04 0.02 -0.04 7.13 7.48 1vd0A16 TRP 49 HH2 0.04 0.03 -0.13 -0.04 7.19 7.09 1vd0A16 ASP 50 H -0.18 0.10 0.12 -0.55 8.40 7.89 1vd0A16 ASP 50 HA -0.27 0.19 0.49 -0.75 4.63 4.29 1vd0A16 ASP 50 HB2 -0.13 0.10 0.13 -0.04 2.71 2.77 1vd0A16 ASP 50 HB3 -0.33 -0.23 0.15 -0.04 2.70 2.24 1vd0A16 GLY 51 H -2.86 0.08 -0.11 -0.55 8.43 4.99 1vd0A16 GLY 51 HA2 -3.07 0.09 0.17 -0.51 4.01 0.69 1vd0A16 GLY 51 HA3 -0.89 0.17 0.68 -0.51 4.01 3.47 1vd0A16 THR 52 H -0.50 -0.02 -0.34 -0.55 8.28 6.87 1vd0A16 THR 52 HA -0.07 0.23 0.69 -0.75 4.39 4.48 1vd0A16 THR 52 HB -0.04 0.02 -0.05 -0.04 4.32 4.21 1vd0A16 THR 52 HG23 -0.12 0.01 -0.12 -0.04 1.22 0.96 1vd0A16 THR 53 H -0.03 -0.06 0.02 -0.55 8.28 7.67 1vd0A16 THR 53 HA 0.12 0.10 0.42 -0.75 4.39 4.27 1vd0A16 THR 53 HB 0.28 -0.13 0.16 -0.04 4.32 4.59 1vd0A16 THR 53 HG23 0.12 0.07 -0.14 -0.04 1.22 1.22 1vd0A16 ASP 54 H 0.14 0.18 0.29 -0.55 8.40 8.46 1vd0A16 ASP 54 HA 0.18 0.04 0.50 -0.75 4.63 4.60 1vd0A16 ASP 54 HB2 0.05 0.06 0.02 -0.04 2.71 2.80 1vd0A16 ASP 54 HB3 0.11 0.04 0.11 -0.04 2.70 2.93 1vd0A16 GLY 55 H -0.12 0.15 0.28 -0.55 8.43 8.19 1vd0A16 GLY 55 HA2 -0.09 0.10 0.38 -0.51 4.01 3.89 1vd0A16 GLY 55 HA3 -0.02 0.14 0.69 -0.51 4.01 4.32 1vd0A16 ALA 56 H -0.02 0.16 -0.39 -0.55 8.40 7.61 1vd0A16 ALA 56 HA -0.01 0.11 0.41 -0.75 4.34 4.09 1vd0A16 ALA 56 HB3 0.24 0.02 -0.01 -0.04 1.41 1.61 1vd0A16 ALA 57 H -0.66 0.04 -0.10 -0.55 8.40 7.13 1vd0A16 ALA 57 HA -0.51 0.05 0.25 -0.75 4.34 3.38 1vd0A16 ALA 57 HB3 -1.34 -0.04 -0.16 -0.04 1.41 -0.18 1vd0A16 VAL 58 H -0.18 0.51 0.45 -0.55 8.24 8.46 1vd0A16 VAL 58 HA 0.06 0.22 0.93 -0.75 4.13 4.59 1vd0A16 VAL 58 HB 0.05 -0.02 0.05 -0.04 2.12 2.16 1vd0A16 VAL 58 HG13 -0.03 0.07 -0.01 -0.04 0.97 0.96 1vd0A16 VAL 58 HG23 -0.14 0.03 -0.10 -0.04 0.95 0.71 1vd0A16 GLY 59 H -0.01 0.14 0.29 -0.55 8.43 8.30 1vd0A16 GLY 59 HA2 0.30 0.16 0.44 -0.51 4.01 4.40 1vd0A16 GLY 59 HA3 0.37 0.16 0.19 -0.51 4.01 4.22 1vd0A16 ILE 60 H 0.15 0.20 -0.03 -0.55 8.25 8.02 1vd0A16 ILE 60 HA -0.03 0.34 0.76 -0.75 4.18 4.49 1vd0A16 ILE 60 HB -0.46 -0.03 -0.03 -0.04 1.89 1.32 1vd0A16 ILE 60 HG12 -0.17 0.03 -0.37 -0.04 1.49 0.93 1vd0A16 ILE 60 HG13 -0.10 -0.11 -0.43 -0.04 1.21 0.53 1vd0A16 ILE 60 HG23 -0.30 0.02 -0.35 -0.04 0.93 0.25 1vd0A16 ILE 60 HD13 -1.08 0.02 -0.20 -0.04 0.88 -0.43 1vd0A16 LEU 61 H -0.01 0.75 0.20 -0.55 8.37 8.77 1vd0A16 LEU 61 HA 0.16 -0.03 0.36 -0.75 4.35 4.09 1vd0A16 LEU 61 HB2 0.00 0.10 0.04 -0.04 1.64 1.74 1vd0A16 LEU 61 HB3 0.01 -0.08 -0.02 -0.04 1.64 1.50 1vd0A16 LEU 61 HG 0.04 -0.07 -0.13 -0.04 1.64 1.43 1vd0A16 LEU 61 HD13 0.01 0.07 -0.20 -0.04 0.93 0.76 1vd0A16 LEU 61 HD23 0.06 -0.04 -0.14 -0.04 0.89 0.74 1vd0A16 ALA 62 H 0.08 0.45 0.47 -0.55 8.40 8.86 1vd0A16 ALA 62 HA 0.18 0.05 0.61 -0.75 4.34 4.43 1vd0A16 ALA 62 HB3 -0.13 -0.00 0.16 -0.04 1.41 1.40 1vd0A16 VAL 63 H 0.02 0.21 0.14 -0.55 8.24 8.07 1vd0A16 VAL 63 HA 0.02 0.16 0.99 -0.75 4.13 4.54 1vd0A16 VAL 63 HB 0.01 -0.04 0.12 -0.04 2.12 2.17 1vd0A16 VAL 63 HG13 0.01 0.01 -0.00 -0.04 0.97 0.95 1vd0A16 VAL 63 HG23 0.00 0.03 -0.08 -0.04 0.95 0.86 1vd0A16 ALA 64 H 0.01 0.11 0.14 -0.55 8.40 8.12 1vd0A16 ALA 64 HA 0.01 0.08 0.25 -0.75 4.34 3.92 1vd0A16 ALA 64 HB3 0.00 -0.02 0.15 -0.04 1.41 1.50 1vd0A16 ALA 65 H 0.00 0.54 0.30 -0.55 8.40 8.69 1vd0A16 ALA 65 HA 0.01 0.16 0.79 -0.75 4.34 4.54 1vd0A16 ALA 65 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 1vd0A16 ASP 66 H 0.00 0.21 0.17 -0.55 8.40 8.24 1vd0A16 ASP 66 HA -0.00 0.24 0.73 -0.75 4.63 4.84 1vd0A16 ASP 66 HB2 -0.00 -0.11 -0.00 -0.04 2.71 2.56 1vd0A16 ASP 66 HB3 -0.00 0.07 -0.03 -0.04 2.70 2.71 1vd0A16 GLN 67 H -0.00 0.13 -0.18 -0.55 8.47 7.87 1vd0A16 GLN 67 HA -0.00 0.14 0.13 -0.75 4.36 3.88 1vd0A16 GLN 67 HB2 -0.00 0.21 -0.10 -0.04 2.15 2.22 1vd0A16 GLN 67 HB3 -0.01 -0.27 -0.50 -0.04 2.02 1.20 1vd0A16 GLN 67 HG2 -0.00 0.12 -0.26 -0.04 2.40 2.21 1vd0A16 GLN 67 HG3 -0.00 -0.21 -0.09 -0.04 2.39 2.04 1vd0A16 GLN 67 HE21 -0.00 0.00 -0.19 -0.04 6.97 6.74 1vd0A16 GLN 67 HE22 -0.00 0.07 -0.17 -0.04 7.69 7.55 1vd0A16 THR 68 H -0.00 -0.09 -0.55 -0.55 8.28 7.10 1vd0A16 THR 68 HA 0.00 0.20 0.43 -0.75 4.39 4.27 1vd0A16 THR 68 HB -0.00 -0.03 -0.02 -0.04 4.32 4.23 1vd0A16 THR 68 HG23 0.00 -0.04 -0.18 -0.04 1.22 0.96 1vd0A16 SER 69 H 0.00 0.43 -0.59 -0.55 8.46 7.76 1vd0A16 SER 69 HA 0.01 0.02 0.53 -0.75 4.49 4.30 1vd0A16 SER 69 HB2 0.01 -0.32 0.18 -0.04 3.95 3.77 1vd0A16 SER 69 HB3 0.01 0.01 0.03 -0.04 3.93 3.94 1vd0A16 THR 70 H 0.01 0.06 0.17 -0.55 8.28 7.97 1vd0A16 THR 70 HA 0.01 0.41 0.81 -0.75 4.39 4.87 1vd0A16 THR 70 HB 0.01 0.03 0.03 -0.04 4.32 4.34 1vd0A16 THR 70 HG23 0.01 -0.05 0.01 -0.04 1.22 1.15 1vd0A16 THR 71 H 0.02 -0.05 -0.07 -0.55 8.28 7.63 1vd0A16 THR 71 HA 0.03 0.47 0.74 -0.75 4.39 4.88 1vd0A16 THR 71 HB 0.01 -0.08 0.07 -0.04 4.32 4.28 1vd0A16 THR 71 HG23 0.01 0.01 -0.16 -0.04 1.22 1.04 1vd0A16 LEU 72 H 0.07 0.43 0.13 -0.55 8.37 8.45 1vd0A16 LEU 72 HA 0.05 0.15 0.77 -0.75 4.35 4.57 1vd0A16 LEU 72 HB2 0.12 -0.08 0.08 -0.04 1.64 1.72 1vd0A16 LEU 72 HB3 0.11 0.01 -0.06 -0.04 1.64 1.66 1vd0A16 LEU 72 HG 0.03 0.04 -0.07 -0.04 1.64 1.60 1vd0A16 LEU 72 HD13 0.03 -0.01 -0.24 -0.04 0.93 0.67 1vd0A16 LEU 72 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 1vd0A16 THR 73 H 0.05 0.18 0.14 -0.55 8.28 8.10 1vd0A16 THR 73 HA -0.05 0.43 1.04 -0.75 4.39 5.06 1vd0A16 THR 73 HB -0.03 -0.09 0.23 -0.04 4.32 4.39 1vd0A16 THR 73 HG23 -0.14 0.02 -0.09 -0.04 1.22 0.97 1vd0A16 PHE 74 H -0.14 0.49 0.14 -0.55 8.34 8.28 1vd0A16 PHE 74 HA -0.04 -0.06 1.09 -0.75 4.62 4.85 1vd0A16 PHE 74 HB2 0.02 -0.01 -0.51 -0.04 3.15 2.61 1vd0A16 PHE 74 HB3 -0.01 -0.11 -0.26 -0.04 3.06 2.64 1vd0A16 PHE 74 HD2 0.02 -0.00 -0.20 -0.04 7.28 7.06 1vd0A16 PHE 74 HE2 0.02 0.00 -0.18 -0.04 7.38 7.18 1vd0A16 PHE 74 HZ 0.01 0.03 -0.16 -0.04 7.32 7.16 1vd0A16 TYR 75 H 0.28 0.67 0.28 -0.55 8.29 8.97 1vd0A16 TYR 75 HA -0.00 0.21 0.61 -0.75 4.56 4.63 1vd0A16 TYR 75 HB2 -0.07 -0.09 0.14 -0.04 3.06 2.99 1vd0A16 TYR 75 HB3 0.20 -0.07 0.20 -0.04 2.98 3.27 1vd0A16 TYR 75 HD2 0.08 0.11 0.07 -0.04 7.15 7.37 1vd0A16 TYR 75 HE2 0.09 0.00 0.01 -0.04 6.85 6.91 1vd0A16 LYS 76 H 0.29 0.21 0.32 -0.55 8.42 8.69 1vd0A16 LYS 76 HA 0.15 0.20 0.94 -0.75 4.32 4.86 1vd0A16 LYS 76 HB2 0.06 -0.01 0.00 -0.04 1.87 1.88 1vd0A16 LYS 76 HB3 -0.02 -0.03 -0.20 -0.04 1.79 1.50 1vd0A16 LYS 76 HG2 0.06 -0.06 -0.13 -0.04 1.46 1.29 1vd0A16 LYS 76 HG3 0.18 0.04 0.20 -0.04 1.46 1.84 1vd0A16 LYS 76 HD2 0.17 -0.00 -0.08 -0.04 1.69 1.74 1vd0A16 LYS 76 HD3 0.10 0.01 -0.57 -0.04 1.68 1.18 1vd0A16 LYS 76 HE2 0.03 0.00 -0.09 -0.04 2.99 2.89 1vd0A16 LYS 76 HE3 0.05 -0.01 -0.06 -0.04 2.99 2.93 1vd0A16 SER 77 H 0.23 0.17 0.29 -0.55 8.46 8.61 1vd0A16 SER 77 HA 0.08 0.07 0.37 -0.75 4.49 4.25 1vd0A16 SER 77 HB2 0.07 0.11 -0.11 -0.04 3.95 3.97 1vd0A16 SER 77 HB3 0.09 -0.04 -0.14 -0.04 3.93 3.81 1vd0A16 GLY 78 H 0.00 0.22 0.20 -0.55 8.43 8.30 1vd0A16 GLY 78 HA2 -0.14 0.02 0.39 -0.51 4.01 3.78 1vd0A16 GLY 78 HA3 -0.29 0.25 0.92 -0.51 4.01 4.38 1vd0A16 THR 79 H -0.26 0.12 0.16 -0.55 8.28 7.75 1vd0A16 THR 79 HA -0.09 0.39 0.73 -0.75 4.39 4.67 1vd0A16 THR 79 HB -0.15 -0.02 0.16 -0.04 4.32 4.27 1vd0A16 THR 79 HG23 -0.03 -0.01 -0.16 -0.04 1.22 0.98 1vd0A16 PHE 80 H 0.10 0.52 0.37 -0.55 8.34 8.78 1vd0A16 PHE 80 HA -0.10 0.17 0.90 -0.75 4.62 4.84 1vd0A16 PHE 80 HB2 -0.12 0.03 -0.01 -0.04 3.15 3.02 1vd0A16 PHE 80 HB3 -0.12 -0.01 -0.05 -0.04 3.06 2.84 1vd0A16 PHE 80 HD2 -0.27 0.08 -0.08 -0.04 7.28 6.97 1vd0A16 PHE 80 HE2 -0.78 -0.02 -0.22 -0.04 7.38 6.32 1vd0A16 PHE 80 HZ -1.03 0.01 -0.05 -0.04 7.32 6.21 1vd0A16 ARG 81 H 0.13 0.19 0.13 -0.55 8.46 8.35 1vd0A16 ARG 81 HA 0.14 0.08 0.61 -0.75 4.34 4.41 1vd0A16 ARG 81 HB2 0.08 0.05 0.20 -0.04 1.90 2.19 1vd0A16 ARG 81 HB3 0.11 -0.07 0.03 -0.04 1.80 1.84 1vd0A16 ARG 81 HG2 0.04 0.03 0.00 -0.04 1.67 1.69 1vd0A16 ARG 81 HG3 0.04 0.06 0.03 -0.04 1.67 1.76 1vd0A16 ARG 81 HD2 0.09 -0.03 0.07 -0.04 3.22 3.31 1vd0A16 ARG 81 HD3 0.04 0.04 0.01 -0.04 3.22 3.27 1vd0A16 TYR 82 H 0.31 0.42 0.28 -0.55 8.29 8.75 1vd0A16 TYR 82 HA 0.52 0.06 0.37 -0.75 4.56 4.76 1vd0A16 TYR 82 HB2 0.24 -0.01 0.08 -0.04 3.06 3.32 1vd0A16 TYR 82 HB3 0.13 0.09 0.14 -0.04 2.98 3.30 1vd0A16 TYR 82 HD2 -0.03 -0.02 -0.30 -0.04 7.15 6.75 1vd0A16 TYR 82 HE2 -0.29 0.02 -0.01 -0.04 6.85 6.52 1vd0A16 GLU 83 H 0.32 0.02 -0.21 -0.55 8.60 8.18 1vd0A16 GLU 83 HA 0.27 0.15 0.43 -0.75 4.29 4.37 1vd0A16 GLU 83 HB2 0.13 0.00 -0.06 -0.04 2.09 2.12 1vd0A16 GLU 83 HB3 0.15 0.04 0.10 -0.04 1.99 2.24 1vd0A16 GLU 83 HG2 0.30 -0.01 0.01 -0.04 2.34 2.60 1vd0A16 GLU 83 HG3 0.16 -0.06 0.04 -0.04 2.34 2.44 1vd0A16 ASP 84 H 0.14 0.19 -0.71 -0.55 8.40 7.48 1vd0A16 ASP 84 HA 0.05 0.14 0.77 -0.75 4.63 4.84 1vd0A16 ASP 84 HB2 0.07 -0.15 0.04 -0.04 2.71 2.63 1vd0A16 ASP 84 HB3 0.05 0.03 0.11 -0.04 2.70 2.85 1vd0A16 VAL 85 H 0.03 0.35 0.10 -0.55 8.24 8.17 1vd0A16 VAL 85 HA -0.20 0.13 0.42 -0.75 4.13 3.73 1vd0A16 VAL 85 HB -0.38 -0.10 -0.07 -0.04 2.12 1.53 1vd0A16 VAL 85 HG13 0.12 0.09 -0.01 -0.04 0.97 1.13 1vd0A16 VAL 85 HG23 -1.50 -0.00 -0.25 -0.04 0.95 -0.85 1vd0A16 LEU 86 H -0.20 0.79 0.34 -0.55 8.37 8.74 1vd0A16 LEU 86 HA 0.01 0.13 0.77 -0.75 4.35 4.51 1vd0A16 LEU 86 HB2 -0.04 0.04 0.13 -0.04 1.64 1.73 1vd0A16 LEU 86 HB3 -0.05 -0.00 0.18 -0.04 1.64 1.73 1vd0A16 LEU 86 HG 0.00 -0.08 0.02 -0.04 1.64 1.55 1vd0A16 LEU 86 HD13 0.02 0.02 -0.10 -0.04 0.93 0.83 1vd0A16 LEU 86 HD23 0.04 0.02 -0.00 -0.04 0.89 0.90 1vd0A16 TRP 87 H 0.21 0.30 -0.08 -0.55 7.97 7.85 1vd0A16 TRP 87 HA 0.11 0.02 0.37 -0.75 4.62 4.37 1vd0A16 TRP 87 HB2 0.01 0.02 -0.03 -0.04 3.23 3.18 1vd0A16 TRP 87 HB3 0.20 -0.01 0.04 -0.04 3.23 3.41 1vd0A16 TRP 87 HD1 -0.33 0.16 0.04 -0.04 7.22 7.05 1vd0A16 TRP 87 HE1 -0.57 0.10 0.08 -0.04 10.20 9.77 1vd0A16 TRP 87 HE3 0.20 -0.01 -0.03 -0.04 7.59 7.71 1vd0A16 TRP 87 HZ2 0.15 -0.05 -0.09 -0.04 7.44 7.41 1vd0A16 TRP 87 HZ3 -0.28 -0.01 -0.04 -0.04 7.13 6.76 1vd0A16 TRP 87 HH2 0.37 0.03 -0.08 -0.04 7.19 7.47 1vd0A16 PRO 88 HA 0.03 0.08 0.45 -0.51 4.44 4.48 1vd0A16 PRO 88 HB2 -0.06 0.13 0.03 -0.04 2.28 2.34 1vd0A16 PRO 88 HB3 -0.23 -0.04 -0.09 -0.04 2.02 1.63 1vd0A16 PRO 88 HG2 -0.44 -0.09 0.02 -0.04 2.03 1.47 1vd0A16 PRO 88 HG3 -0.07 0.02 -0.19 -0.04 2.03 1.75 1vd0A16 PRO 88 HD2 0.83 0.04 0.17 -0.04 3.68 4.68 1vd0A16 PRO 88 HD3 0.38 0.20 0.17 -0.04 3.65 4.36 1vd0A16 GLU 89 H -0.01 0.16 0.16 -0.55 8.60 8.36 1vd0A16 GLU 89 HA 0.01 0.16 0.31 -0.75 4.29 4.02 1vd0A16 GLU 89 HB2 -0.02 0.02 -0.00 -0.04 2.09 2.05 1vd0A16 GLU 89 HB3 -0.00 0.04 0.12 -0.04 1.99 2.10 1vd0A16 GLU 89 HG2 -0.04 -0.04 0.11 -0.04 2.34 2.33 1vd0A16 GLU 89 HG3 -0.06 0.03 -0.11 -0.04 2.34 2.17 1vd0A16 ALA 90 H -0.12 0.06 -0.26 -0.55 8.40 7.53 1vd0A16 ALA 90 HA -0.11 -0.01 0.22 -0.75 4.34 3.68 1vd0A16 ALA 90 HB3 -0.29 -0.05 -0.02 -0.04 1.41 1.02 1vd0A16 ALA 91 H -0.14 0.32 -0.78 -0.55 8.40 7.25 1vd0A16 ALA 91 HA -0.05 -0.02 0.55 -0.75 4.34 4.08 1vd0A16 ALA 91 HB3 0.07 0.05 0.06 -0.04 1.41 1.55 1vd0A16 SER 92 H -0.02 0.12 0.26 -0.55 8.46 8.28 1vd0A16 SER 92 HA -0.00 0.19 0.52 -0.75 4.49 4.44 1vd0A16 SER 92 HB2 -0.01 -0.03 0.04 -0.04 3.95 3.91 1vd0A16 SER 92 HB3 -0.01 0.07 0.10 -0.04 3.93 4.04 1vd0A16 ASP 93 H 0.01 0.06 0.05 -0.55 8.40 7.97 1vd0A16 ASP 93 HA -0.00 0.19 0.77 -0.75 4.63 4.83 1vd0A16 ASP 93 HB2 -0.00 0.11 0.09 -0.04 2.71 2.87 1vd0A16 ASP 93 HB3 0.01 -0.01 0.16 -0.04 2.70 2.82 1vd0A16 GLU 94 H -0.01 0.25 0.19 -0.55 8.60 8.48 1vd0A16 GLU 94 HA -0.01 0.20 0.43 -0.75 4.29 4.15 1vd0A16 GLU 94 HB2 0.01 0.04 0.08 -0.04 2.09 2.18 1vd0A16 GLU 94 HB3 0.04 0.12 0.10 -0.04 1.99 2.20 1vd0A16 GLU 94 HG2 -0.03 -0.03 0.12 -0.04 2.34 2.36 1vd0A16 GLU 94 HG3 -0.09 -0.01 -0.14 -0.04 2.34 2.05 1vd0A16 THR 95 H -0.04 0.04 -0.27 -0.55 8.28 7.46 1vd0A16 THR 95 HA -0.10 0.19 0.60 -0.75 4.39 4.32 1vd0A16 THR 95 HB -0.03 -0.00 -0.00 -0.04 4.32 4.24 1vd0A16 THR 95 HG23 -0.04 0.02 -0.00 -0.04 1.22 1.16 1vd0A16 LYS 96 H -0.03 0.11 -0.36 -0.55 8.42 7.60 1vd0A16 LYS 96 HA 0.01 0.15 0.52 -0.75 4.32 4.24 1vd0A16 LYS 96 HB2 0.03 0.02 0.14 -0.04 1.87 2.02 1vd0A16 LYS 96 HB3 0.10 0.09 -0.04 -0.04 1.79 1.90 1vd0A16 LYS 96 HG2 0.04 0.05 0.03 -0.04 1.46 1.54 1vd0A16 LYS 96 HG3 0.01 -0.06 -0.03 -0.04 1.46 1.34 1vd0A16 LYS 96 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 1vd0A16 LYS 96 HD3 0.03 -0.09 0.08 -0.04 1.68 1.65 1vd0A16 LYS 96 HE2 0.06 0.01 0.05 -0.04 2.99 3.06 1vd0A16 LYS 96 HE3 0.03 -0.00 0.05 -0.04 2.99 3.03 1vd0A16 LYS 97 H -0.06 0.26 -0.19 -0.55 8.42 7.88 1vd0A16 LYS 97 HA 0.21 0.09 0.41 -0.75 4.32 4.27 1vd0A16 LYS 97 HB2 -0.48 0.00 -0.03 -0.04 1.87 1.32 1vd0A16 LYS 97 HB3 0.11 0.10 0.05 -0.04 1.79 2.00 1vd0A16 LYS 97 HG2 -0.16 -0.04 0.12 -0.04 1.46 1.33 1vd0A16 LYS 97 HG3 -0.64 0.00 0.03 -0.04 1.46 0.81 1vd0A16 LYS 97 HD2 -0.21 -0.01 0.03 -0.04 1.69 1.45 1vd0A16 LYS 97 HD3 -0.96 -0.01 -0.04 -0.04 1.68 0.63 1vd0A16 LYS 97 HE2 0.01 0.02 -0.12 -0.04 2.99 2.87 1vd0A16 LYS 97 HE3 -0.00 -0.09 -0.18 -0.04 2.99 2.68 1vd0A16 ARG 98 H -0.34 0.25 -0.28 -0.55 8.46 7.53 1vd0A16 ARG 98 HA -0.42 0.07 0.33 -0.75 4.34 3.57 1vd0A16 ARG 98 HB2 -0.00 0.02 -0.02 -0.04 1.90 1.85 1vd0A16 ARG 98 HB3 -0.10 0.05 0.09 -0.04 1.80 1.80 1vd0A16 ARG 98 HG2 -0.15 0.03 0.15 -0.04 1.67 1.67 1vd0A16 ARG 98 HG3 -0.07 0.08 -0.00 -0.04 1.67 1.63 1vd0A16 ARG 98 HD2 -0.09 -0.02 0.07 -0.04 3.22 3.14 1vd0A16 ARG 98 HD3 -0.09 0.00 -0.01 -0.04 3.22 3.09 1vd0A16 THR 99 H -0.07 0.24 -0.50 -0.55 8.28 7.39 1vd0A16 THR 99 HA 0.06 0.13 0.50 -0.75 4.39 4.33 1vd0A16 THR 99 HB 0.00 -0.04 0.11 -0.04 4.32 4.35 1vd0A16 THR 99 HG23 0.01 -0.00 0.02 -0.04 1.22 1.21 1vd0A16 ALA 100 H -0.09 0.35 -0.93 -0.55 8.40 7.19 1vd0A16 ALA 100 HA -0.25 -0.15 0.43 -0.75 4.34 3.62 1vd0A16 ALA 100 HB3 -0.84 -0.01 0.11 -0.04 1.41 0.63 1vd0A16 PHE 101 H 0.12 0.18 -0.84 -0.55 8.34 7.24 1vd0A16 PHE 101 HA -0.09 0.28 0.57 -0.75 4.62 4.62 1vd0A16 PHE 101 HB2 0.05 0.10 -0.03 -0.04 3.15 3.23 1vd0A16 PHE 101 HB3 0.02 -0.03 0.10 -0.04 3.06 3.10 1vd0A16 PHE 101 HD2 0.11 0.14 -0.23 -0.04 7.28 7.25 1vd0A16 PHE 101 HE2 -0.14 -0.04 -0.39 -0.04 7.38 6.77 1vd0A16 PHE 101 HZ -0.30 -0.07 -0.36 -0.04 7.32 6.55 1vd0A16 ALA 102 H -0.02 0.24 -0.51 -0.55 8.40 7.57 1vd0A16 ALA 102 HA 0.05 -0.01 0.47 -0.75 4.34 4.10 1vd0A16 ALA 102 HB3 0.01 0.04 0.15 -0.04 1.41 1.57 1vd0A16 GLY 103 H 0.06 0.25 0.30 -0.55 8.43 8.49 1vd0A16 GLY 103 HA2 0.03 -0.06 0.38 -0.51 4.01 3.85 1vd0A16 GLY 103 HA3 0.03 0.21 0.88 -0.51 4.01 4.62 1vd0A16 THR 104 H 0.10 0.33 -0.10 -0.55 8.28 8.06 1vd0A16 THR 104 HA 0.07 0.12 0.67 -0.75 4.39 4.49 1vd0A16 THR 104 HB 0.12 -0.05 0.25 -0.04 4.32 4.60 1vd0A16 THR 104 HG23 0.12 0.06 0.06 -0.04 1.22 1.42 1vd0A16 ALA 105 H 0.07 0.21 0.20 -0.55 8.40 8.33 1vd0A16 ALA 105 HA 0.03 0.18 0.62 -0.75 4.34 4.43 1vd0A16 ALA 105 HB3 0.04 -0.01 0.12 -0.04 1.41 1.52 1vd0A16 ILE 106 H 0.03 0.08 -0.42 -0.55 8.25 7.39 1vd0A16 ILE 106 HA -0.05 -0.14 0.68 -0.75 4.18 3.92 1vd0A16 ILE 106 HB -0.42 0.03 -0.01 -0.04 1.89 1.46 1vd0A16 ILE 106 HG12 -0.11 -0.11 -0.24 -0.04 1.49 0.99 1vd0A16 ILE 106 HG13 -0.01 0.06 0.01 -0.04 1.21 1.22 1vd0A16 ILE 106 HG23 -0.97 0.02 -0.24 -0.04 0.93 -0.30 1vd0A16 ILE 106 HD13 0.05 0.01 -0.18 -0.04 0.88 0.71 1vd0A16 SER 107 H -0.03 0.24 0.16 -0.55 8.46 8.27 1vd0A16 SER 107 HA 0.03 0.22 0.90 -0.75 4.49 4.88 1vd0A16 SER 107 HB2 -0.02 -0.09 -0.04 -0.04 3.95 3.75 1vd0A16 SER 107 HB3 0.01 0.00 -0.05 -0.04 3.93 3.86 1vd0A16 ILE 108 H 0.09 0.25 0.15 -0.55 8.25 8.19 1vd0A16 ILE 108 HA 0.16 0.17 1.03 -0.75 4.18 4.79 1vd0A16 ILE 108 HB 0.35 0.03 -0.11 -0.04 1.89 2.12 1vd0A16 ILE 108 HG12 0.74 -0.03 -0.03 -0.04 1.49 2.13 1vd0A16 ILE 108 HG13 0.39 0.07 0.02 -0.04 1.21 1.65 1vd0A16 ILE 108 HG23 0.21 -0.00 0.03 -0.04 0.93 1.12 1vd0A16 ILE 108 HD13 0.42 -0.01 -0.18 -0.04 0.88 1.07 1vd0A16 VAL 109 H 0.14 0.36 0.16 -0.55 8.24 8.35 1vd0A16 VAL 109 HA 0.04 0.28 0.78 -0.75 4.13 4.48 1vd0A16 VAL 109 HB 0.02 0.03 0.05 -0.04 2.12 2.18 1vd0A16 VAL 109 HG13 0.02 -0.01 -0.26 -0.04 0.97 0.68 1vd0A16 VAL 109 HG23 0.04 -0.01 0.00 -0.04 0.95 0.94