============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 27 1.000 -6.233 8.960 -13.509 -99.200 -91.000 PHE 29 1.000 -2.652 5.667 -16.494 -99.200 -91.000 TYR 32 0.840 -5.893 14.426 -14.964 -99.200 -91.000 TRP 36 1.040 -0.349 1.198 -7.309 -99.200 -91.000 TRP6 36 1.020 -1.056 -1.091 -7.343 -99.200 -91.000 TYR 59 0.840 4.507 6.221 0.298 -99.200 -91.000 TYR 60 0.840 9.914 3.878 -4.907 -99.200 -91.000 PHE 68 1.000 7.904 -3.126 -3.602 -99.200 -91.000 TYR 80 0.840 0.464 -2.409 -16.321 -99.200 -91.000 TYR 94 0.840 -0.074 -5.140 -2.863 -99.200 -91.000 TYR 95 0.840 -8.218 -3.048 -1.266 -99.200 -91.000 TYR 102 0.840 -10.893 17.581 -10.721 -99.200 -91.000 PHE 104 1.000 -5.638 11.567 -1.982 -99.200 -91.000 TYR 106 0.840 -11.604 10.223 -6.958 -99.200 -91.000 TRP 107 1.040 -7.667 5.810 -7.482 -99.200 -91.000 TRP6 107 1.020 -6.700 5.091 -9.554 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vhpA3 GLU 1 HA -0.11 -0.06 0.16 -0.75 4.29 3.52 1vhpA3 GLU 1 HB2 -0.02 0.00 0.06 -0.04 2.09 2.09 1vhpA3 GLU 1 HB3 -0.07 -0.13 0.19 -0.04 1.99 1.95 1vhpA3 GLU 1 HG2 -0.01 0.02 0.06 -0.04 2.34 2.37 1vhpA3 GLU 1 HG3 0.02 -0.03 0.06 -0.04 2.34 2.35 1vhpA3 VAL 2 H -0.13 0.08 0.12 -0.55 8.24 7.76 1vhpA3 VAL 2 HA -0.07 0.10 0.33 -0.75 4.13 3.73 1vhpA3 VAL 2 HB -0.53 0.32 -0.05 -0.04 2.12 1.81 1vhpA3 VAL 2 HG13 -0.63 -0.05 -0.07 -0.04 0.97 0.18 1vhpA3 VAL 2 HG23 -0.36 -0.04 -0.06 -0.04 0.95 0.44 1vhpA3 GLN 3 H 0.06 0.27 0.26 -0.55 8.47 8.51 1vhpA3 GLN 3 HA -0.25 0.24 0.75 -0.75 4.36 4.35 1vhpA3 GLN 3 HB2 -0.09 -0.12 -0.11 -0.04 2.15 1.80 1vhpA3 GLN 3 HB3 -0.11 -0.02 -0.02 -0.04 2.02 1.83 1vhpA3 GLN 3 HG2 -0.13 0.25 -0.31 -0.04 2.40 2.17 1vhpA3 GLN 3 HG3 -0.09 -0.06 -0.14 -0.04 2.39 2.06 1vhpA3 GLN 3 HE21 -0.08 0.02 0.01 -0.04 6.97 6.88 1vhpA3 GLN 3 HE22 -0.07 -0.05 -0.03 -0.04 7.69 7.51 1vhpA3 LEU 4 H -0.24 0.31 0.14 -0.55 8.37 8.03 1vhpA3 LEU 4 HA -0.13 -0.00 -0.43 -0.75 4.35 3.03 1vhpA3 LEU 4 HB2 -1.23 -0.20 -0.04 -0.04 1.64 0.13 1vhpA3 LEU 4 HB3 -1.22 0.26 0.27 -0.04 1.64 0.91 1vhpA3 LEU 4 HG -0.75 -0.12 -0.57 -0.04 1.64 0.16 1vhpA3 LEU 4 HD13 -2.39 -0.03 -0.09 -0.04 0.93 -1.62 1vhpA3 LEU 4 HD23 -1.02 0.16 -0.20 -0.04 0.89 -0.22 1vhpA3 VAL 5 H 0.09 0.24 -0.01 -0.55 8.24 8.01 1vhpA3 VAL 5 HA 0.05 -0.07 0.51 -0.75 4.13 3.87 1vhpA3 VAL 5 HB -0.02 -0.10 -0.14 -0.04 2.12 1.82 1vhpA3 VAL 5 HG13 -0.01 0.03 0.02 -0.04 0.97 0.98 1vhpA3 VAL 5 HG23 -0.03 0.18 0.20 -0.04 0.95 1.25 1vhpA3 GLU 6 H 0.20 -0.04 0.18 -0.55 8.60 8.39 1vhpA3 GLU 6 HA -0.12 0.12 0.52 -0.75 4.29 4.06 1vhpA3 GLU 6 HB2 0.18 0.08 -0.03 -0.04 2.09 2.28 1vhpA3 GLU 6 HB3 0.29 -0.18 0.17 -0.04 1.99 2.23 1vhpA3 GLU 6 HG2 -0.06 0.03 -0.05 -0.04 2.34 2.22 1vhpA3 GLU 6 HG3 0.15 -0.17 0.19 -0.04 2.34 2.46 1vhpA3 SER 7 H -0.13 0.36 0.26 -0.55 8.46 8.39 1vhpA3 SER 7 HA -0.02 0.07 0.43 -0.75 4.49 4.22 1vhpA3 SER 7 HB2 -0.10 0.21 -0.43 -0.04 3.95 3.59 1vhpA3 SER 7 HB3 -0.14 -0.04 -0.16 -0.04 3.93 3.55 1vhpA3 GLY 8 H -0.01 0.29 0.12 -0.55 8.43 8.29 1vhpA3 GLY 8 HA2 0.02 0.16 0.43 -0.51 4.01 4.11 1vhpA3 GLY 8 HA3 0.07 -0.04 0.95 -0.51 4.01 4.48 1vhpA3 GLY 9 H 0.06 0.21 0.29 -0.55 8.43 8.43 1vhpA3 GLY 9 HA2 -0.01 0.02 0.11 -0.51 4.01 3.62 1vhpA3 GLY 9 HA3 0.00 0.16 0.74 -0.51 4.01 4.40 1vhpA3 GLY 10 H 0.05 -0.03 0.14 -0.55 8.43 8.04 1vhpA3 GLY 10 HA2 0.03 0.10 0.51 -0.51 4.01 4.14 1vhpA3 GLY 10 HA3 0.04 -0.10 0.47 -0.51 4.01 3.91 1vhpA3 LEU 11 H 0.02 0.09 0.25 -0.55 8.37 8.19 1vhpA3 LEU 11 HA 0.02 0.23 0.78 -0.75 4.35 4.63 1vhpA3 LEU 11 HB2 0.02 -0.02 0.03 -0.04 1.64 1.62 1vhpA3 LEU 11 HB3 0.02 -0.12 -0.02 -0.04 1.64 1.47 1vhpA3 LEU 11 HG 0.02 -0.00 0.03 -0.04 1.64 1.64 1vhpA3 LEU 11 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 1vhpA3 LEU 11 HD23 0.01 0.00 -0.10 -0.04 0.89 0.76 1vhpA3 VAL 12 H 0.03 -0.09 0.19 -0.55 8.24 7.81 1vhpA3 VAL 12 HA 0.04 0.04 0.72 -0.75 4.13 4.17 1vhpA3 VAL 12 HB 0.06 0.22 -0.33 -0.04 2.12 2.03 1vhpA3 VAL 12 HG13 0.06 0.08 0.01 -0.04 0.97 1.08 1vhpA3 VAL 12 HG23 0.07 -0.01 -0.00 -0.04 0.95 0.96 1vhpA3 GLN 13 H 0.03 0.14 0.06 -0.55 8.47 8.15 1vhpA3 GLN 13 HA 0.02 0.02 0.24 -0.75 4.36 3.89 1vhpA3 GLN 13 HB2 0.02 0.14 -0.14 -0.04 2.15 2.13 1vhpA3 GLN 13 HB3 0.02 0.10 0.10 -0.04 2.02 2.20 1vhpA3 GLN 13 HG2 0.02 0.07 0.06 -0.04 2.40 2.50 1vhpA3 GLN 13 HG3 0.02 -0.25 0.15 -0.04 2.39 2.26 1vhpA3 GLN 13 HE21 0.02 0.07 -0.03 -0.04 6.97 6.98 1vhpA3 GLN 13 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 1vhpA3 PRO 14 HA 0.03 0.26 0.43 -0.51 4.44 4.64 1vhpA3 PRO 14 HB2 0.02 0.09 0.07 -0.04 2.28 2.41 1vhpA3 PRO 14 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1vhpA3 PRO 14 HG2 0.02 0.06 0.08 -0.04 2.03 2.14 1vhpA3 PRO 14 HG3 0.02 0.11 -0.02 -0.04 2.03 2.09 1vhpA3 PRO 14 HD2 0.02 0.09 0.10 -0.04 3.68 3.85 1vhpA3 PRO 14 HD3 0.02 0.11 0.02 -0.04 3.65 3.76 1vhpA3 GLY 15 H 0.04 0.18 0.15 -0.55 8.43 8.25 1vhpA3 GLY 15 HA2 0.03 -0.01 0.31 -0.51 4.01 3.84 1vhpA3 GLY 15 HA3 0.02 0.16 0.72 -0.51 4.01 4.41 1vhpA3 GLY 16 H 0.04 0.21 -0.12 -0.55 8.43 8.02 1vhpA3 GLY 16 HA2 0.03 0.19 0.64 -0.51 4.01 4.36 1vhpA3 GLY 16 HA3 0.04 -0.15 0.26 -0.51 4.01 3.65 1vhpA3 SER 17 H 0.05 0.24 0.28 -0.55 8.46 8.48 1vhpA3 SER 17 HA 0.07 -0.05 0.30 -0.75 4.49 4.05 1vhpA3 SER 17 HB2 0.05 0.24 0.26 -0.04 3.95 4.45 1vhpA3 SER 17 HB3 0.03 -0.07 -0.33 -0.04 3.93 3.52 1vhpA3 LEU 18 H 0.00 0.17 0.08 -0.55 8.37 8.08 1vhpA3 LEU 18 HA 0.04 0.25 1.02 -0.75 4.35 4.91 1vhpA3 LEU 18 HB2 0.01 0.00 0.19 -0.04 1.64 1.80 1vhpA3 LEU 18 HB3 0.08 -0.12 0.03 -0.04 1.64 1.60 1vhpA3 LEU 18 HG 0.10 -0.06 -0.09 -0.04 1.64 1.55 1vhpA3 LEU 18 HD13 0.05 0.14 -0.48 -0.04 0.93 0.60 1vhpA3 LEU 18 HD23 0.09 -0.08 -0.11 -0.04 0.89 0.75 1vhpA3 ARG 19 H 0.06 0.09 0.17 -0.55 8.46 8.23 1vhpA3 ARG 19 HA 0.09 0.35 1.05 -0.75 4.34 5.08 1vhpA3 ARG 19 HB2 0.05 0.03 -0.05 -0.04 1.90 1.89 1vhpA3 ARG 19 HB3 0.07 -0.05 0.23 -0.04 1.80 2.00 1vhpA3 ARG 19 HG2 0.20 0.07 -0.05 -0.04 1.67 1.85 1vhpA3 ARG 19 HG3 0.08 -0.01 -0.01 -0.04 1.67 1.69 1vhpA3 ARG 19 HD2 0.09 -0.06 0.09 -0.04 3.22 3.30 1vhpA3 ARG 19 HD3 0.20 0.03 -0.05 -0.04 3.22 3.36 1vhpA3 LEU 20 H 0.16 0.32 0.19 -0.55 8.37 8.50 1vhpA3 LEU 20 HA 0.07 0.13 1.17 -0.75 4.35 4.98 1vhpA3 LEU 20 HB2 0.71 -0.02 0.18 -0.04 1.64 2.47 1vhpA3 LEU 20 HB3 0.38 0.09 0.32 -0.04 1.64 2.39 1vhpA3 LEU 20 HG 0.16 -0.18 -0.16 -0.04 1.64 1.42 1vhpA3 LEU 20 HD13 0.15 0.02 -0.09 -0.04 0.93 0.97 1vhpA3 LEU 20 HD23 0.35 0.05 -0.01 -0.04 0.89 1.24 1vhpA3 SER 21 H -0.16 0.24 0.35 -0.55 8.46 8.34 1vhpA3 SER 21 HA -0.65 -0.09 -0.01 -0.75 4.49 2.99 1vhpA3 SER 21 HB2 -0.88 -0.12 0.09 -0.04 3.95 3.00 1vhpA3 SER 21 HB3 -1.35 0.15 0.49 -0.04 3.93 3.17 1vhpA3 CYS 22 H -0.65 0.26 -0.04 -0.55 8.50 7.52 1vhpA3 CYS 22 HA -0.36 -0.02 0.72 -0.75 4.58 4.17 1vhpA3 CYS 22 HB2 -0.57 -0.05 0.01 -0.04 2.97 2.32 1vhpA3 CYS 22 HB3 0.06 0.15 0.01 -0.04 2.97 3.15 1vhpA3 ALA 23 H -0.03 0.47 -0.31 -0.55 8.40 7.98 1vhpA3 ALA 23 HA 0.00 0.15 0.42 -0.75 4.34 4.16 1vhpA3 ALA 23 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 1vhpA3 ALA 24 H 0.11 0.53 0.30 -0.55 8.40 8.78 1vhpA3 ALA 24 HA 0.04 0.34 0.51 -0.75 4.34 4.49 1vhpA3 ALA 24 HB3 0.27 0.05 -0.06 -0.04 1.41 1.63 1vhpA3 SER 25 H -0.06 0.33 0.18 -0.55 8.46 8.36 1vhpA3 SER 25 HA -0.17 0.12 0.84 -0.75 4.49 4.53 1vhpA3 SER 25 HB2 -0.05 0.07 -0.18 -0.04 3.95 3.75 1vhpA3 SER 25 HB3 -0.07 0.02 -0.06 -0.04 3.93 3.77 1vhpA3 GLY 26 H -0.10 0.20 0.16 -0.55 8.43 8.14 1vhpA3 GLY 26 HA2 -0.07 0.05 0.34 -0.51 4.01 3.83 1vhpA3 GLY 26 HA3 -0.07 0.08 0.36 -0.51 4.01 3.87 1vhpA3 PHE 27 H -0.26 -0.21 -0.48 -0.55 8.34 6.84 1vhpA3 PHE 27 HA -0.50 0.06 0.39 -0.75 4.62 3.82 1vhpA3 PHE 27 HB2 -0.61 0.02 0.16 -0.04 3.15 2.68 1vhpA3 PHE 27 HB3 -0.32 0.06 -0.30 -0.04 3.06 2.47 1vhpA3 PHE 27 HD2 -0.18 -0.13 -0.06 -0.04 7.28 6.87 1vhpA3 PHE 27 HE2 0.30 -0.03 -0.16 -0.04 7.38 7.45 1vhpA3 PHE 27 HZ 0.46 -0.09 -0.01 -0.04 7.32 7.64 1vhpA3 THR 28 H -0.89 -0.03 -0.11 -0.55 8.28 6.70 1vhpA3 THR 28 HA -1.58 0.12 0.27 -0.75 4.39 2.44 1vhpA3 THR 28 HB -0.29 -0.04 0.20 -0.04 4.32 4.14 1vhpA3 THR 28 HG23 -0.10 -0.00 -0.43 -0.04 1.22 0.64 1vhpA3 PHE 29 H -0.21 -0.19 0.16 -0.55 8.34 7.54 1vhpA3 PHE 29 HA 0.29 0.26 0.46 -0.75 4.62 4.87 1vhpA3 PHE 29 HB2 0.02 -0.02 -0.13 -0.04 3.15 2.98 1vhpA3 PHE 29 HB3 0.06 0.08 -0.09 -0.04 3.06 3.06 1vhpA3 PHE 29 HD2 -0.03 -0.01 -0.16 -0.04 7.28 7.03 1vhpA3 PHE 29 HE2 -0.09 0.13 -0.35 -0.04 7.38 7.03 1vhpA3 PHE 29 HZ -0.09 -0.24 0.24 -0.04 7.32 7.19 1vhpA3 SER 30 H 0.31 0.02 0.16 -0.55 8.46 8.40 1vhpA3 SER 30 HA 0.16 0.20 0.59 -0.75 4.49 4.69 1vhpA3 SER 30 HB2 0.15 -0.04 0.09 -0.04 3.95 4.11 1vhpA3 SER 30 HB3 0.10 0.02 -0.02 -0.04 3.93 3.99 1vhpA3 SER 31 H 0.13 -0.12 0.04 -0.55 8.46 7.96 1vhpA3 SER 31 HA -0.09 0.08 0.37 -0.75 4.49 4.10 1vhpA3 SER 31 HB2 0.03 -0.09 0.13 -0.04 3.95 3.98 1vhpA3 SER 31 HB3 0.33 0.22 0.11 -0.04 3.93 4.55 1vhpA3 TYR 32 H 0.61 0.07 -0.50 -0.55 8.29 7.91 1vhpA3 TYR 32 HA 0.07 0.15 0.80 -0.75 4.56 4.82 1vhpA3 TYR 32 HB2 0.13 0.08 -0.02 -0.04 3.06 3.20 1vhpA3 TYR 32 HB3 0.04 -0.10 0.12 -0.04 2.98 2.99 1vhpA3 TYR 32 HD2 0.14 -0.04 -0.05 -0.04 7.15 7.17 1vhpA3 TYR 32 HE2 -0.05 -0.01 -0.03 -0.04 6.85 6.72 1vhpA3 ALA 33 H 0.19 0.14 -0.63 -0.55 8.40 7.55 1vhpA3 ALA 33 HA 0.13 0.03 0.47 -0.75 4.34 4.21 1vhpA3 ALA 33 HB3 0.04 0.00 0.03 -0.04 1.41 1.44 1vhpA3 MET 34 H 0.03 0.44 0.17 -0.55 8.47 8.57 1vhpA3 MET 34 HA -0.15 -0.14 0.49 -0.75 4.52 3.96 1vhpA3 MET 34 HB2 0.35 0.24 -0.06 -0.04 2.15 2.64 1vhpA3 MET 34 HB3 0.11 -0.10 -0.11 -0.04 2.03 1.89 1vhpA3 MET 34 HG2 -0.70 0.28 -0.20 -0.04 2.63 1.97 1vhpA3 MET 34 HG3 -1.13 -0.09 -0.05 -0.04 2.56 1.25 1vhpA3 MET 34 HE3 -0.17 -0.03 -0.22 -0.04 2.10 1.64 1vhpA3 SER 35 H -0.32 0.47 0.29 -0.55 8.46 8.36 1vhpA3 SER 35 HA -0.01 -0.05 1.03 -0.75 4.49 4.70 1vhpA3 SER 35 HB2 -0.12 -0.12 -0.06 -0.04 3.95 3.61 1vhpA3 SER 35 HB3 -0.20 0.18 -0.03 -0.04 3.93 3.85 1vhpA3 TRP 36 H -0.06 0.31 0.28 -0.55 7.97 7.95 1vhpA3 TRP 36 HA -0.15 0.20 0.44 -0.75 4.62 4.35 1vhpA3 TRP 36 HB2 -0.17 -0.24 0.19 -0.04 3.23 2.97 1vhpA3 TRP 36 HB3 -0.35 0.19 -0.72 -0.04 3.23 2.30 1vhpA3 TRP 36 HD1 -0.16 0.07 -0.19 -0.04 7.22 6.91 1vhpA3 TRP 36 HE1 -0.13 0.05 -0.27 -0.04 10.20 9.80 1vhpA3 TRP 36 HE3 0.02 -0.12 -0.21 -0.04 7.59 7.24 1vhpA3 TRP 36 HZ2 -0.09 -0.03 -0.26 -0.04 7.44 7.02 1vhpA3 TRP 36 HZ3 0.10 -0.08 -0.06 -0.04 7.13 7.05 1vhpA3 TRP 36 HH2 0.07 -0.06 0.07 -0.04 7.19 7.23 1vhpA3 VAL 37 H 0.22 0.38 -0.27 -0.55 8.24 8.03 1vhpA3 VAL 37 HA -0.18 -0.12 0.22 -0.75 4.13 3.29 1vhpA3 VAL 37 HB -0.66 -0.16 0.61 -0.04 2.12 1.86 1vhpA3 VAL 37 HG13 -1.19 -0.05 0.09 -0.04 0.97 -0.22 1vhpA3 VAL 37 HG23 -2.37 0.01 -0.36 -0.04 0.95 -1.81 1vhpA3 ARG 38 H -0.01 0.41 0.18 -0.55 8.46 8.49 1vhpA3 ARG 38 HA 0.04 -0.26 0.08 -0.75 4.34 3.44 1vhpA3 ARG 38 HB2 0.08 0.47 0.77 -0.04 1.90 3.18 1vhpA3 ARG 38 HB3 0.04 -0.01 0.19 -0.04 1.80 1.98 1vhpA3 ARG 38 HG2 -0.02 0.03 -0.04 -0.04 1.67 1.59 1vhpA3 ARG 38 HG3 -0.03 -0.18 -0.17 -0.04 1.67 1.25 1vhpA3 ARG 38 HD2 -0.14 -0.29 -0.69 -0.04 3.22 2.06 1vhpA3 ARG 38 HD3 -0.04 0.29 -0.07 -0.04 3.22 3.36 1vhpA3 GLN 39 H 0.24 0.29 0.37 -0.55 8.47 8.83 1vhpA3 GLN 39 HA 0.12 -0.03 0.36 -0.75 4.36 4.05 1vhpA3 GLN 39 HB2 0.59 -0.09 -0.78 -0.04 2.15 1.83 1vhpA3 GLN 39 HB3 0.35 -0.18 -0.22 -0.04 2.02 1.92 1vhpA3 GLN 39 HG2 0.02 -0.03 0.17 -0.04 2.40 2.52 1vhpA3 GLN 39 HG3 -0.18 0.00 -0.00 -0.04 2.39 2.17 1vhpA3 GLN 39 HE21 0.06 0.05 0.02 -0.04 6.97 7.06 1vhpA3 GLN 39 HE22 0.04 0.00 0.06 -0.04 7.69 7.75 1vhpA3 ALA 40 H 0.09 0.29 0.12 -0.55 8.40 8.35 1vhpA3 ALA 40 HA 0.02 -0.23 0.41 -0.75 4.34 3.79 1vhpA3 ALA 40 HB3 0.08 0.30 -0.03 -0.04 1.41 1.73 1vhpA3 PRO 41 HA 0.02 0.13 0.39 -0.51 4.44 4.47 1vhpA3 PRO 41 HB2 0.01 -0.16 0.21 -0.04 2.28 2.30 1vhpA3 PRO 41 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 1vhpA3 PRO 41 HG2 0.02 0.00 -0.01 -0.04 2.03 2.00 1vhpA3 PRO 41 HG3 0.01 -0.07 -0.11 -0.04 2.03 1.82 1vhpA3 PRO 41 HD2 0.03 0.41 0.20 -0.04 3.68 4.27 1vhpA3 PRO 41 HD3 -0.00 -0.05 -0.27 -0.04 3.65 3.29 1vhpA3 GLY 42 H 0.02 0.15 0.12 -0.55 8.43 8.17 1vhpA3 GLY 42 HA2 0.02 0.07 0.38 -0.51 4.01 3.96 1vhpA3 GLY 42 HA3 0.01 0.03 0.34 -0.51 4.01 3.89 1vhpA3 LYS 43 H 0.03 -0.09 -0.88 -0.55 8.42 6.92 1vhpA3 LYS 43 HA 0.03 0.00 0.33 -0.75 4.32 3.93 1vhpA3 LYS 43 HB2 0.03 -0.12 0.02 -0.04 1.87 1.76 1vhpA3 LYS 43 HB3 0.05 0.07 -0.05 -0.04 1.79 1.82 1vhpA3 LYS 43 HG2 0.06 -0.02 0.04 -0.04 1.46 1.50 1vhpA3 LYS 43 HG3 0.06 0.12 0.11 -0.04 1.46 1.71 1vhpA3 LYS 43 HD2 0.03 0.03 0.12 -0.04 1.69 1.82 1vhpA3 LYS 43 HD3 0.03 -0.05 0.06 -0.04 1.68 1.68 1vhpA3 LYS 43 HE2 0.04 -0.04 0.04 -0.04 2.99 3.00 1vhpA3 LYS 43 HE3 0.03 -0.03 0.03 -0.04 2.99 2.98 1vhpA3 GLU 44 H 0.03 0.22 -0.86 -0.55 8.60 7.44 1vhpA3 GLU 44 HA 0.03 -0.07 0.26 -0.75 4.29 3.76 1vhpA3 GLU 44 HB2 0.02 0.05 -0.62 -0.04 2.09 1.50 1vhpA3 GLU 44 HB3 0.02 -0.00 0.07 -0.04 1.99 2.04 1vhpA3 GLU 44 HG2 0.01 -0.06 0.07 -0.04 2.34 2.32 1vhpA3 GLU 44 HG3 0.01 0.03 -0.03 -0.04 2.34 2.31 1vhpA3 ARG 45 H 0.03 0.02 0.05 -0.55 8.46 8.00 1vhpA3 ARG 45 HA 0.09 -0.14 0.13 -0.75 4.34 3.67 1vhpA3 ARG 45 HB2 0.02 0.02 0.02 -0.04 1.90 1.92 1vhpA3 ARG 45 HB3 0.04 -0.15 -0.04 -0.04 1.80 1.62 1vhpA3 ARG 45 HG2 0.06 0.04 -1.05 -0.04 1.67 0.68 1vhpA3 ARG 45 HG3 0.03 -0.02 -0.08 -0.04 1.67 1.56 1vhpA3 ARG 45 HD2 0.00 -0.04 -0.05 -0.04 3.22 3.09 1vhpA3 ARG 45 HD3 -0.02 0.10 -0.04 -0.04 3.22 3.22 1vhpA3 GLU 46 H 0.08 -0.15 0.10 -0.55 8.60 8.08 1vhpA3 GLU 46 HA 0.03 -0.02 0.42 -0.75 4.29 3.96 1vhpA3 GLU 46 HB2 0.11 0.52 -0.27 -0.04 2.09 2.41 1vhpA3 GLU 46 HB3 0.21 -0.07 0.10 -0.04 1.99 2.19 1vhpA3 GLU 46 HG2 0.10 -0.02 0.02 -0.04 2.34 2.39 1vhpA3 GLU 46 HG3 0.02 -0.11 0.07 -0.04 2.34 2.28 1vhpA3 ILE 47 H -0.02 0.13 0.07 -0.55 8.25 7.87 1vhpA3 ILE 47 HA -0.28 -0.01 0.43 -0.75 4.18 3.58 1vhpA3 ILE 47 HB -0.07 0.07 -0.03 -0.04 1.89 1.81 1vhpA3 ILE 47 HG12 -0.33 0.16 -0.00 -0.04 1.49 1.28 1vhpA3 ILE 47 HG13 -0.25 0.08 -0.15 -0.04 1.21 0.85 1vhpA3 ILE 47 HG23 0.18 -0.06 -0.33 -0.04 0.93 0.67 1vhpA3 ILE 47 HD13 -0.03 -0.01 -0.16 -0.04 0.88 0.63 1vhpA3 VAL 48 H -0.51 0.23 0.29 -0.55 8.24 7.71 1vhpA3 VAL 48 HA 0.13 0.18 0.82 -0.75 4.13 4.50 1vhpA3 VAL 48 HB -1.02 0.01 -0.01 -0.04 2.12 1.05 1vhpA3 VAL 48 HG13 -0.73 0.01 -0.10 -0.04 0.97 0.10 1vhpA3 VAL 48 HG23 -1.02 0.01 -0.28 -0.04 0.95 -0.38 1vhpA3 SER 49 H -0.54 0.38 0.27 -0.55 8.46 8.02 1vhpA3 SER 49 HA -0.09 0.10 -0.08 -0.75 4.49 3.67 1vhpA3 SER 49 HB2 -0.20 -0.14 -0.65 -0.04 3.95 2.92 1vhpA3 SER 49 HB3 -0.07 -0.02 -0.10 -0.04 3.93 3.70 1vhpA3 ALA 50 H -0.03 0.25 0.41 -0.55 8.40 8.48 1vhpA3 ALA 50 HA 0.11 0.21 0.68 -0.75 4.34 4.59 1vhpA3 ALA 50 HB3 -0.02 -0.02 -0.03 -0.04 1.41 1.29 1vhpA3 VAL 51 H 0.02 0.43 -0.02 -0.55 8.24 8.12 1vhpA3 VAL 51 HA 0.06 0.60 0.93 -0.75 4.13 4.97 1vhpA3 VAL 51 HB 0.06 0.05 0.20 -0.04 2.12 2.39 1vhpA3 VAL 51 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.85 1vhpA3 VAL 51 HG23 0.07 -0.03 0.19 -0.04 0.95 1.13 1vhpA3 SER 52 H 0.05 0.24 -0.19 -0.55 8.46 8.02 1vhpA3 SER 52 HA -0.00 0.13 0.86 -0.75 4.49 4.72 1vhpA3 SER 52 HB2 -0.05 0.28 0.16 -0.04 3.95 4.29 1vhpA3 SER 52 HB3 -0.01 -0.06 -0.09 -0.04 3.93 3.73 1vhpA3 GLY 53 H 0.01 0.27 0.16 -0.55 8.43 8.33 1vhpA3 GLY 53 HA2 0.03 0.07 0.40 -0.51 4.01 4.00 1vhpA3 GLY 53 HA3 0.03 0.06 0.44 -0.51 4.01 4.03 1vhpA3 SER 54 H 0.02 0.14 0.02 -0.55 8.46 8.09 1vhpA3 SER 54 HA 0.01 0.11 0.30 -0.75 4.49 4.15 1vhpA3 SER 54 HB2 0.01 -0.06 -0.19 -0.04 3.95 3.66 1vhpA3 SER 54 HB3 0.02 0.11 0.14 -0.04 3.93 4.16 1vhpA3 GLY 55 H 0.04 -0.10 -1.29 -0.55 8.43 6.52 1vhpA3 GLY 55 HA2 0.05 -0.06 -0.01 -0.51 4.01 3.48 1vhpA3 GLY 55 HA3 0.05 0.07 0.51 -0.51 4.01 4.13 1vhpA3 GLY 56 H 0.03 0.26 -0.58 -0.55 8.43 7.60 1vhpA3 GLY 56 HA2 0.04 -0.06 0.32 -0.51 4.01 3.80 1vhpA3 GLY 56 HA3 0.04 -0.06 0.36 -0.51 4.01 3.83 1vhpA3 SER 57 H 0.05 0.18 0.00 -0.55 8.46 8.14 1vhpA3 SER 57 HA 0.08 -0.04 0.36 -0.75 4.49 4.13 1vhpA3 SER 57 HB2 0.06 0.01 -0.17 -0.04 3.95 3.80 1vhpA3 SER 57 HB3 0.07 -0.38 -0.07 -0.04 3.93 3.51 1vhpA3 THR 58 H 0.13 0.15 0.27 -0.55 8.28 8.28 1vhpA3 THR 58 HA 0.12 0.43 1.00 -0.75 4.39 5.18 1vhpA3 THR 58 HB 0.31 -0.07 0.16 -0.04 4.32 4.68 1vhpA3 THR 58 HG23 0.12 0.16 -0.03 -0.04 1.22 1.42 1vhpA3 TYR 59 H 0.03 0.29 0.43 -0.55 8.29 8.49 1vhpA3 TYR 59 HA 0.19 0.23 0.86 -0.75 4.56 5.09 1vhpA3 TYR 59 HB2 -0.02 -0.04 -0.16 -0.04 3.06 2.80 1vhpA3 TYR 59 HB3 -0.07 -0.13 -0.18 -0.04 2.98 2.55 1vhpA3 TYR 59 HD2 0.01 -0.06 -0.22 -0.04 7.15 6.83 1vhpA3 TYR 59 HE2 0.01 0.00 -0.09 -0.04 6.85 6.73 1vhpA3 TYR 60 H 0.04 0.25 -0.07 -0.55 8.29 7.96 1vhpA3 TYR 60 HA 0.21 0.42 0.68 -0.75 4.56 5.11 1vhpA3 TYR 60 HB2 -0.09 -0.05 0.06 -0.04 3.06 2.94 1vhpA3 TYR 60 HB3 0.03 0.13 -0.03 -0.04 2.98 3.07 1vhpA3 TYR 60 HD2 0.04 -0.13 -0.30 -0.04 7.15 6.72 1vhpA3 TYR 60 HE2 0.03 0.15 -0.02 -0.04 6.85 6.97 1vhpA3 ALA 61 H 0.15 -0.11 -0.63 -0.55 8.40 7.27 1vhpA3 ALA 61 HA 0.04 0.12 -0.20 -0.75 4.34 3.54 1vhpA3 ALA 61 HB3 -0.07 -0.02 -0.01 -0.04 1.41 1.27 1vhpA3 ASP 62 H -0.04 0.18 0.16 -0.55 8.40 8.15 1vhpA3 ASP 62 HA -0.02 0.22 0.82 -0.75 4.63 4.89 1vhpA3 ASP 62 HB2 0.03 -0.09 -0.02 -0.04 2.71 2.59 1vhpA3 ASP 62 HB3 -0.01 0.07 0.04 -0.04 2.70 2.76 1vhpA3 SER 63 H -0.17 -0.06 0.06 -0.55 8.46 7.75 1vhpA3 SER 63 HA -0.10 0.23 0.84 -0.75 4.49 4.70 1vhpA3 SER 63 HB2 -0.12 0.02 -0.04 -0.04 3.95 3.76 1vhpA3 SER 63 HB3 -0.08 0.04 0.12 -0.04 3.93 3.98 1vhpA3 VAL 64 H -0.36 0.08 -0.05 -0.55 8.24 7.36 1vhpA3 VAL 64 HA -0.31 0.29 0.85 -0.75 4.13 4.21 1vhpA3 VAL 64 HB -2.10 -0.03 -0.08 -0.04 2.12 -0.13 1vhpA3 VAL 64 HG13 -0.34 -0.01 -0.10 -0.04 0.97 0.48 1vhpA3 VAL 64 HG23 -1.19 -0.02 -0.16 -0.04 0.95 -0.46 1vhpA3 LYS 65 H -0.17 0.09 -0.31 -0.55 8.42 7.48 1vhpA3 LYS 65 HA -0.12 0.02 0.42 -0.75 4.32 3.88 1vhpA3 LYS 65 HB2 -0.21 0.01 -0.01 -0.04 1.87 1.62 1vhpA3 LYS 65 HB3 -0.15 0.05 0.02 -0.04 1.79 1.67 1vhpA3 LYS 65 HG2 -0.13 -0.05 0.04 -0.04 1.46 1.28 1vhpA3 LYS 65 HG3 -0.13 0.02 -0.04 -0.04 1.46 1.26 1vhpA3 LYS 65 HD2 -0.09 0.01 -0.04 -0.04 1.69 1.52 1vhpA3 LYS 65 HD3 -0.11 0.02 -0.10 -0.04 1.68 1.45 1vhpA3 LYS 65 HE2 -0.10 0.06 -0.12 -0.04 2.99 2.79 1vhpA3 LYS 65 HE3 -0.11 -0.01 -0.20 -0.04 2.99 2.63 1vhpA3 GLY 66 H -0.66 0.13 0.20 -0.55 8.43 7.56 1vhpA3 GLY 66 HA2 -0.33 0.01 0.43 -0.51 4.01 3.60 1vhpA3 GLY 66 HA3 -0.18 0.13 0.61 -0.51 4.01 4.07 1vhpA3 ARG 67 H -0.05 0.34 -0.91 -0.55 8.46 7.29 1vhpA3 ARG 67 HA 0.08 0.12 0.69 -0.75 4.34 4.48 1vhpA3 ARG 67 HB2 -0.06 0.01 -0.04 -0.04 1.90 1.77 1vhpA3 ARG 67 HB3 0.06 -0.08 0.11 -0.04 1.80 1.84 1vhpA3 ARG 67 HG2 0.03 0.01 0.01 -0.04 1.67 1.68 1vhpA3 ARG 67 HG3 -0.02 0.02 -0.10 -0.04 1.67 1.53 1vhpA3 ARG 67 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 1vhpA3 ARG 67 HD3 0.02 -0.03 0.01 -0.04 3.22 3.17 1vhpA3 PHE 68 H 0.43 0.02 -0.24 -0.55 8.34 8.00 1vhpA3 PHE 68 HA 0.09 0.20 1.03 -0.75 4.62 5.19 1vhpA3 PHE 68 HB2 0.29 0.05 0.04 -0.04 3.15 3.50 1vhpA3 PHE 68 HB3 0.01 0.05 0.06 -0.04 3.06 3.13 1vhpA3 PHE 68 HD2 -0.01 0.29 0.02 -0.04 7.28 7.54 1vhpA3 PHE 68 HE2 -0.06 0.14 0.03 -0.04 7.38 7.44 1vhpA3 PHE 68 HZ -0.01 0.03 -0.10 -0.04 7.32 7.21 1vhpA3 THR 69 H -0.07 0.28 0.21 -0.55 8.28 8.15 1vhpA3 THR 69 HA 0.05 0.17 0.86 -0.75 4.39 4.71 1vhpA3 THR 69 HB 0.10 0.12 -0.19 -0.04 4.32 4.31 1vhpA3 THR 69 HG23 0.00 0.04 0.15 -0.04 1.22 1.37 1vhpA3 ILE 70 H -0.12 0.22 0.11 -0.55 8.25 7.91 1vhpA3 ILE 70 HA 0.03 0.07 0.68 -0.75 4.18 4.21 1vhpA3 ILE 70 HB -0.12 -0.07 0.14 -0.04 1.89 1.80 1vhpA3 ILE 70 HG12 0.05 -0.05 -0.14 -0.04 1.49 1.31 1vhpA3 ILE 70 HG13 0.03 0.10 0.02 -0.04 1.21 1.32 1vhpA3 ILE 70 HG23 -0.02 0.02 0.18 -0.04 0.93 1.06 1vhpA3 ILE 70 HD13 0.21 0.00 -0.17 -0.04 0.88 0.88 1vhpA3 SER 71 H 0.04 0.16 0.05 -0.55 8.46 8.17 1vhpA3 SER 71 HA 0.01 0.03 0.28 -0.75 4.49 4.05 1vhpA3 SER 71 HB2 0.04 -0.04 -0.13 -0.04 3.95 3.78 1vhpA3 SER 71 HB3 0.13 -0.19 -0.26 -0.04 3.93 3.57 1vhpA3 ARG 72 H -0.04 0.24 0.15 -0.55 8.46 8.26 1vhpA3 ARG 72 HA -0.16 -0.09 0.60 -0.75 4.34 3.93 1vhpA3 ARG 72 HB2 -0.06 0.12 0.06 -0.04 1.90 1.98 1vhpA3 ARG 72 HB3 -0.03 0.05 -0.28 -0.04 1.80 1.50 1vhpA3 ARG 72 HG2 0.01 0.03 -0.09 -0.04 1.67 1.58 1vhpA3 ARG 72 HG3 -0.07 -0.08 -0.47 -0.04 1.67 1.01 1vhpA3 ARG 72 HD2 -0.53 0.01 -0.10 -0.04 3.22 2.56 1vhpA3 ARG 72 HD3 0.06 -0.02 -0.09 -0.04 3.22 3.13 1vhpA3 ASP 73 H -0.55 0.46 0.20 -0.55 8.40 7.97 1vhpA3 ASP 73 HA -0.12 0.12 0.87 -0.75 4.63 4.75 1vhpA3 ASP 73 HB2 -0.07 0.20 0.13 -0.04 2.71 2.93 1vhpA3 ASP 73 HB3 -0.07 -0.06 -0.02 -0.04 2.70 2.51 1vhpA3 ASN 74 H -0.01 0.22 0.01 -0.55 8.53 8.21 1vhpA3 ASN 74 HA 0.53 -0.03 0.41 -0.75 4.76 4.92 1vhpA3 ASN 74 HB2 0.09 0.06 0.14 -0.04 2.88 3.12 1vhpA3 ASN 74 HB3 0.06 -0.08 0.20 -0.04 2.79 2.93 1vhpA3 ASN 74 HD21 0.04 0.03 -0.03 -0.04 7.03 7.03 1vhpA3 ASN 74 HD22 0.04 0.03 0.01 -0.04 7.74 7.77 1vhpA3 SER 75 H 0.06 0.15 -0.00 -0.55 8.46 8.12 1vhpA3 SER 75 HA 0.06 0.11 0.55 -0.75 4.49 4.45 1vhpA3 SER 75 HB2 0.03 -0.02 0.11 -0.04 3.95 4.03 1vhpA3 SER 75 HB3 0.02 0.02 0.11 -0.04 3.93 4.04 1vhpA3 LYS 76 H 0.15 0.34 -0.84 -0.55 8.42 7.52 1vhpA3 LYS 76 HA 0.05 0.21 0.85 -0.75 4.32 4.67 1vhpA3 LYS 76 HB2 0.02 0.07 -0.04 -0.04 1.87 1.88 1vhpA3 LYS 76 HB3 0.05 0.02 0.03 -0.04 1.79 1.85 1vhpA3 LYS 76 HG2 -0.05 0.02 -0.12 -0.04 1.46 1.28 1vhpA3 LYS 76 HG3 -0.00 0.14 -0.25 -0.04 1.46 1.31 1vhpA3 LYS 76 HD2 0.01 -0.10 -0.60 -0.04 1.69 0.96 1vhpA3 LYS 76 HD3 -0.01 -0.08 -0.63 -0.04 1.68 0.92 1vhpA3 LYS 76 HE2 -0.06 -0.06 0.02 -0.04 2.99 2.85 1vhpA3 LYS 76 HE3 -0.08 0.10 -0.07 -0.04 2.99 2.89 1vhpA3 ASN 77 H 0.32 0.20 0.19 -0.55 8.53 8.70 1vhpA3 ASN 77 HA 0.18 0.00 0.55 -0.75 4.76 4.74 1vhpA3 ASN 77 HB2 0.07 0.17 0.37 -0.04 2.88 3.45 1vhpA3 ASN 77 HB3 0.04 -0.07 0.25 -0.04 2.79 2.97 1vhpA3 ASN 77 HD21 0.00 -0.00 -0.07 -0.04 7.03 6.92 1vhpA3 ASN 77 HD22 -0.01 -0.04 0.13 -0.04 7.74 7.78 1vhpA3 THR 78 H 0.00 0.30 -0.01 -0.55 8.28 8.03 1vhpA3 THR 78 HA 0.22 0.22 0.40 -0.75 4.39 4.48 1vhpA3 THR 78 HB -0.04 -0.01 -0.01 -0.04 4.32 4.22 1vhpA3 THR 78 HG23 0.09 0.02 -0.43 -0.04 1.22 0.86 1vhpA3 LEU 79 H -0.37 0.24 0.12 -0.55 8.37 7.81 1vhpA3 LEU 79 HA -0.36 -0.09 0.77 -0.75 4.35 3.92 1vhpA3 LEU 79 HB2 -0.28 0.06 0.01 -0.04 1.64 1.39 1vhpA3 LEU 79 HB3 -0.45 -0.02 -0.12 -0.04 1.64 1.01 1vhpA3 LEU 79 HG -0.15 0.23 0.32 -0.04 1.64 1.99 1vhpA3 LEU 79 HD13 -0.19 -0.03 -0.12 -0.04 0.93 0.55 1vhpA3 LEU 79 HD23 -0.05 0.01 -0.08 -0.04 0.89 0.73 1vhpA3 TYR 80 H -0.01 0.52 -0.33 -0.55 8.29 7.92 1vhpA3 TYR 80 HA -0.14 0.32 0.79 -0.75 4.56 4.78 1vhpA3 TYR 80 HB2 -0.09 -0.15 -0.21 -0.04 3.06 2.56 1vhpA3 TYR 80 HB3 -0.05 0.01 -0.03 -0.04 2.98 2.87 1vhpA3 TYR 80 HD2 -0.13 -0.15 -0.50 -0.04 7.15 6.32 1vhpA3 TYR 80 HE2 -0.11 -0.02 -0.23 -0.04 6.85 6.45 1vhpA3 LEU 81 H 0.17 0.32 0.01 -0.55 8.37 8.32 1vhpA3 LEU 81 HA 0.09 0.24 1.07 -0.75 4.35 5.00 1vhpA3 LEU 81 HB2 0.47 -0.18 -0.07 -0.04 1.64 1.82 1vhpA3 LEU 81 HB3 -0.03 0.03 -0.20 -0.04 1.64 1.40 1vhpA3 LEU 81 HG 1.11 -0.07 -0.46 -0.04 1.64 2.18 1vhpA3 LEU 81 HD13 -0.62 0.01 -0.22 -0.04 0.93 0.06 1vhpA3 LEU 81 HD23 0.15 0.08 0.09 -0.04 0.89 1.17 1vhpA3 GLN 82 H -0.04 0.38 0.21 -0.55 8.47 8.48 1vhpA3 GLN 82 HA -0.02 0.49 1.05 -0.75 4.36 5.12 1vhpA3 GLN 82 HB2 0.00 -0.00 0.23 -0.04 2.15 2.34 1vhpA3 GLN 82 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1vhpA3 GLN 82 HG2 0.02 -0.18 -0.15 -0.04 2.40 2.05 1vhpA3 GLN 82 HG3 0.01 0.01 0.00 -0.04 2.39 2.37 1vhpA3 GLN 82 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.87 1vhpA3 GLN 82 HE22 0.02 0.15 -0.00 -0.04 7.69 7.82 1vhpA3 MET 83 H -0.17 0.37 0.19 -0.55 8.47 8.31 1vhpA3 MET 83 HA -0.92 0.23 1.06 -0.75 4.52 4.14 1vhpA3 MET 83 HB2 -0.79 0.05 0.02 -0.04 2.15 1.39 1vhpA3 MET 83 HB3 -2.80 0.03 0.02 -0.04 2.03 -0.75 1vhpA3 MET 83 HG2 -0.42 -0.05 -0.26 -0.04 2.63 1.86 1vhpA3 MET 83 HG3 -0.20 0.01 0.09 -0.04 2.56 2.41 1vhpA3 MET 83 HE3 -0.19 -0.03 -0.11 -0.04 2.10 1.74 1vhpA3 ASN 84 H 0.36 0.35 0.12 -0.55 8.53 8.81 1vhpA3 ASN 84 HA 0.15 0.09 0.85 -0.75 4.76 5.09 1vhpA3 ASN 84 HB2 0.09 0.11 -0.20 -0.04 2.88 2.84 1vhpA3 ASN 84 HB3 0.09 -0.05 0.07 -0.04 2.79 2.85 1vhpA3 ASN 84 HD21 0.07 0.03 0.01 -0.04 7.03 7.10 1vhpA3 ASN 84 HD22 0.07 -0.02 0.01 -0.04 7.74 7.75 1vhpA3 SER 85 H 0.10 0.17 0.04 -0.55 8.46 8.22 1vhpA3 SER 85 HA 0.05 0.02 0.40 -0.75 4.49 4.20 1vhpA3 SER 85 HB2 0.06 -0.04 -0.30 -0.04 3.95 3.63 1vhpA3 SER 85 HB3 0.01 0.12 0.28 -0.04 3.93 4.30 1vhpA3 LEU 86 H 0.12 -0.02 -0.78 -0.55 8.37 7.16 1vhpA3 LEU 86 HA 0.06 0.11 0.21 -0.75 4.35 3.97 1vhpA3 LEU 86 HB2 0.08 0.04 -0.02 -0.04 1.64 1.70 1vhpA3 LEU 86 HB3 0.07 -0.24 0.05 -0.04 1.64 1.48 1vhpA3 LEU 86 HG 0.12 0.05 -0.08 -0.04 1.64 1.70 1vhpA3 LEU 86 HD13 0.22 0.00 -0.21 -0.04 0.93 0.89 1vhpA3 LEU 86 HD23 0.13 0.00 -0.13 -0.04 0.89 0.84 1vhpA3 ARG 87 H 0.04 -0.02 -0.06 -0.55 8.46 7.87 1vhpA3 ARG 87 HA 0.03 0.08 0.63 -0.75 4.34 4.33 1vhpA3 ARG 87 HB2 0.02 0.03 0.12 -0.04 1.90 2.02 1vhpA3 ARG 87 HB3 0.02 0.16 -0.19 -0.04 1.80 1.74 1vhpA3 ARG 87 HG2 0.02 -0.24 -0.10 -0.04 1.67 1.31 1vhpA3 ARG 87 HG3 0.02 0.05 0.04 -0.04 1.67 1.74 1vhpA3 ARG 87 HD2 0.02 0.03 -0.13 -0.04 3.22 3.09 1vhpA3 ARG 87 HD3 0.02 0.06 -0.10 -0.04 3.22 3.16 1vhpA3 ALA 88 H 0.03 0.34 -0.21 -0.55 8.40 8.02 1vhpA3 ALA 88 HA 0.02 -0.10 -0.01 -0.75 4.34 3.50 1vhpA3 ALA 88 HB3 0.02 0.03 -0.04 -0.04 1.41 1.38 1vhpA3 GLU 89 H 0.03 -0.20 -0.76 -0.55 8.60 7.12 1vhpA3 GLU 89 HA 0.02 0.11 0.60 -0.75 4.29 4.26 1vhpA3 GLU 89 HB2 0.02 0.30 -0.15 -0.04 2.09 2.21 1vhpA3 GLU 89 HB3 0.02 -0.04 0.17 -0.04 1.99 2.09 1vhpA3 GLU 89 HG2 0.01 -0.04 0.20 -0.04 2.34 2.48 1vhpA3 GLU 89 HG3 0.01 0.05 0.06 -0.04 2.34 2.42 1vhpA3 ASP 90 H 0.03 0.03 -0.08 -0.55 8.40 7.84 1vhpA3 ASP 90 HA 0.03 0.21 0.62 -0.75 4.63 4.74 1vhpA3 ASP 90 HB2 0.06 -0.12 0.04 -0.04 2.71 2.65 1vhpA3 ASP 90 HB3 0.06 0.12 0.13 -0.04 2.70 2.96 1vhpA3 THR 91 H 0.02 0.06 0.02 -0.55 8.28 7.83 1vhpA3 THR 91 HA 0.01 0.07 0.36 -0.75 4.39 4.07 1vhpA3 THR 91 HB 0.00 -0.05 0.10 -0.04 4.32 4.33 1vhpA3 THR 91 HG23 -0.03 0.08 0.08 -0.04 1.22 1.32 1vhpA3 ALA 92 H -0.10 0.38 0.36 -0.55 8.40 8.50 1vhpA3 ALA 92 HA -0.02 0.03 0.75 -0.75 4.34 4.35 1vhpA3 ALA 92 HB3 0.08 0.09 -0.03 -0.04 1.41 1.51 1vhpA3 VAL 93 H -0.03 0.58 -0.50 -0.55 8.24 7.73 1vhpA3 VAL 93 HA -0.29 0.20 0.93 -0.75 4.13 4.22 1vhpA3 VAL 93 HB 0.13 -0.13 -0.14 -0.04 2.12 1.93 1vhpA3 VAL 93 HG13 0.13 0.13 -0.07 -0.04 0.97 1.12 1vhpA3 VAL 93 HG23 -0.01 -0.01 -0.22 -0.04 0.95 0.67 1vhpA3 TYR 94 H -0.17 0.15 -0.31 -0.55 8.29 7.41 1vhpA3 TYR 94 HA 0.09 0.14 0.69 -0.75 4.56 4.73 1vhpA3 TYR 94 HB2 0.08 -0.05 -0.09 -0.04 3.06 2.95 1vhpA3 TYR 94 HB3 -0.31 -0.11 0.00 -0.04 2.98 2.52 1vhpA3 TYR 94 HD2 -0.06 0.10 -0.16 -0.04 7.15 6.99 1vhpA3 TYR 94 HE2 -0.04 0.09 -0.11 -0.04 6.85 6.75 1vhpA3 TYR 95 H 0.36 0.21 -0.42 -0.55 8.29 7.90 1vhpA3 TYR 95 HA 0.28 -0.07 0.91 -0.75 4.56 4.93 1vhpA3 TYR 95 HB2 0.13 0.15 0.06 -0.04 3.06 3.37 1vhpA3 TYR 95 HB3 0.18 0.15 -0.01 -0.04 2.98 3.26 1vhpA3 TYR 95 HD2 0.13 -0.04 -0.49 -0.04 7.15 6.71 1vhpA3 TYR 95 HE2 0.07 0.08 -0.32 -0.04 6.85 6.63 1vhpA3 CYS 96 H 0.43 -0.07 0.13 -0.55 8.50 8.44 1vhpA3 CYS 96 HA 0.45 -0.07 0.55 -0.75 4.58 4.76 1vhpA3 CYS 96 HB2 0.82 -0.14 0.13 -0.04 2.97 3.74 1vhpA3 CYS 96 HB3 -0.21 0.08 0.19 -0.04 2.97 2.99 1vhpA3 ALA 97 H -0.90 0.29 0.24 -0.55 8.40 7.49 1vhpA3 ALA 97 HA 0.13 -0.03 0.30 -0.75 4.34 3.99 1vhpA3 ALA 97 HB3 0.12 0.09 0.07 -0.04 1.41 1.64 1vhpA3 ARG 98 H 0.29 -0.01 0.10 -0.55 8.46 8.28 1vhpA3 ARG 98 HA -0.31 0.10 0.53 -0.75 4.34 3.92 1vhpA3 ARG 98 HB2 0.66 0.04 0.20 -0.04 1.90 2.76 1vhpA3 ARG 98 HB3 -0.06 -0.08 0.19 -0.04 1.80 1.81 1vhpA3 ARG 98 HG2 0.11 -0.05 0.13 -0.04 1.67 1.82 1vhpA3 ARG 98 HG3 -0.05 0.01 0.12 -0.04 1.67 1.70 1vhpA3 ARG 98 HD2 0.11 0.29 0.22 -0.04 3.22 3.79 1vhpA3 ARG 98 HD3 0.71 -0.14 0.05 -0.04 3.22 3.80 1vhpA3 LEU 99 H -0.44 0.20 -0.02 -0.55 8.37 7.57 1vhpA3 LEU 99 HA -2.51 0.12 0.37 -0.75 4.35 1.58 1vhpA3 LEU 99 HB2 -0.23 -0.05 0.13 -0.04 1.64 1.46 1vhpA3 LEU 99 HB3 -0.36 0.14 0.04 -0.04 1.64 1.41 1vhpA3 LEU 99 HG -0.31 -0.06 -0.60 -0.04 1.64 0.63 1vhpA3 LEU 99 HD13 -0.15 -0.01 -0.19 -0.04 0.93 0.54 1vhpA3 LEU 99 HD23 -0.08 -0.03 -0.52 -0.04 0.89 0.23 1vhpA3 LYS 100 H -0.40 0.07 -0.07 -0.55 8.42 7.46 1vhpA3 LYS 100 HA 0.01 0.17 0.80 -0.75 4.32 4.55 1vhpA3 LYS 100 HB2 0.10 -0.01 0.01 -0.04 1.87 1.93 1vhpA3 LYS 100 HB3 0.03 0.05 0.02 -0.04 1.79 1.84 1vhpA3 LYS 100 HG2 -0.02 0.16 -0.14 -0.04 1.46 1.42 1vhpA3 LYS 100 HG3 0.00 -0.20 0.04 -0.04 1.46 1.26 1vhpA3 LYS 100 HD2 0.18 0.12 0.06 -0.04 1.69 2.02 1vhpA3 LYS 100 HD3 0.24 -0.27 0.01 -0.04 1.68 1.62 1vhpA3 LYS 100 HE2 0.10 0.03 -0.04 -0.04 2.99 3.04 1vhpA3 LYS 100 HE3 0.24 0.03 0.08 -0.04 2.99 3.30 1vhpA3 LYS 101 H 0.18 -0.04 -0.12 -0.55 8.42 7.89 1vhpA3 LYS 101 HA 0.23 0.10 0.29 -0.75 4.32 4.18 1vhpA3 LYS 101 HB2 0.14 0.26 0.47 -0.04 1.87 2.70 1vhpA3 LYS 101 HB3 0.14 -0.18 -0.14 -0.04 1.79 1.57 1vhpA3 LYS 101 HG2 0.10 0.06 -0.15 -0.04 1.46 1.43 1vhpA3 LYS 101 HG3 0.09 0.01 0.02 -0.04 1.46 1.53 1vhpA3 LYS 101 HD2 0.15 -0.11 0.01 -0.04 1.69 1.70 1vhpA3 LYS 101 HD3 0.15 0.06 -0.16 -0.04 1.68 1.69 1vhpA3 LYS 101 HE2 0.07 0.02 -0.03 -0.04 2.99 3.01 1vhpA3 LYS 101 HE3 0.08 -0.01 -0.01 -0.04 2.99 3.01 1vhpA3 TYR 102 H 0.26 0.13 0.05 -0.55 8.29 8.18 1vhpA3 TYR 102 HA 0.09 0.08 0.38 -0.75 4.56 4.36 1vhpA3 TYR 102 HB2 0.08 -0.00 0.14 -0.04 3.06 3.24 1vhpA3 TYR 102 HB3 0.12 -0.09 0.09 -0.04 2.98 3.06 1vhpA3 TYR 102 HD2 0.08 -0.03 -0.27 -0.04 7.15 6.89 1vhpA3 TYR 102 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.78 1vhpA3 ALA 103 H 0.31 -0.38 -0.63 -0.55 8.40 7.15 1vhpA3 ALA 103 HA 0.50 0.31 0.74 -0.75 4.34 5.14 1vhpA3 ALA 103 HB3 0.30 -0.06 0.10 -0.04 1.41 1.70 1vhpA3 PHE 104 H 0.38 0.00 0.09 -0.55 8.34 8.26 1vhpA3 PHE 104 HA -0.06 -0.14 0.31 -0.75 4.62 3.97 1vhpA3 PHE 104 HB2 -0.01 -0.17 -0.66 -0.04 3.15 2.26 1vhpA3 PHE 104 HB3 -0.14 0.20 0.05 -0.04 3.06 3.14 1vhpA3 PHE 104 HD2 -0.03 -0.09 -0.12 -0.04 7.28 6.99 1vhpA3 PHE 104 HE2 -0.03 0.06 -0.10 -0.04 7.38 7.27 1vhpA3 PHE 104 HZ -0.04 0.01 -0.03 -0.04 7.32 7.22 1vhpA3 ASP 105 H 0.13 0.10 0.12 -0.55 8.40 8.20 1vhpA3 ASP 105 HA -0.16 0.02 0.32 -0.75 4.63 4.06 1vhpA3 ASP 105 HB2 -0.26 -0.04 -0.33 -0.04 2.71 2.03 1vhpA3 ASP 105 HB3 -0.52 0.24 0.31 -0.04 2.70 2.69 1vhpA3 TYR 106 H 0.06 -0.18 -0.19 -0.55 8.29 7.43 1vhpA3 TYR 106 HA 0.04 0.29 0.76 -0.75 4.56 4.89 1vhpA3 TYR 106 HB2 -0.48 -0.13 -0.00 -0.04 3.06 2.41 1vhpA3 TYR 106 HB3 -0.26 0.05 0.04 -0.04 2.98 2.77 1vhpA3 TYR 106 HD2 0.09 -0.05 -0.17 -0.04 7.15 6.99 1vhpA3 TYR 106 HE2 0.01 -0.22 -0.00 -0.04 6.85 6.60 1vhpA3 TRP 107 H -0.29 0.15 -0.03 -0.55 7.97 7.25 1vhpA3 TRP 107 HA 0.14 -0.10 0.28 -0.75 4.62 4.18 1vhpA3 TRP 107 HB2 0.18 0.44 -0.54 -0.04 3.23 3.27 1vhpA3 TRP 107 HB3 0.18 -0.26 -0.35 -0.04 3.23 2.76 1vhpA3 TRP 107 HD1 0.19 -0.10 -0.34 -0.04 7.22 6.93 1vhpA3 TRP 107 HE1 0.15 -0.03 -0.00 -0.04 10.20 10.28 1vhpA3 TRP 107 HE3 0.08 -0.19 -0.00 -0.04 7.59 7.44 1vhpA3 TRP 107 HZ2 -0.10 0.06 -0.01 -0.04 7.44 7.35 1vhpA3 TRP 107 HZ3 0.06 0.16 -0.08 -0.04 7.13 7.23 1vhpA3 TRP 107 HH2 0.56 0.11 0.07 -0.04 7.19 7.90 1vhpA3 GLY 108 H 0.19 0.06 -0.03 -0.55 8.43 8.10 1vhpA3 GLY 108 HA2 0.34 0.18 0.54 -0.51 4.01 4.57 1vhpA3 GLY 108 HA3 0.19 0.09 0.23 -0.51 4.01 4.01 1vhpA3 GLN 109 H 0.22 -0.11 0.10 -0.55 8.47 8.13 1vhpA3 GLN 109 HA 0.11 0.23 0.83 -0.75 4.36 4.78 1vhpA3 GLN 109 HB2 0.08 -0.26 0.21 -0.04 2.15 2.14 1vhpA3 GLN 109 HB3 0.03 0.20 0.02 -0.04 2.02 2.23 1vhpA3 GLN 109 HG2 0.05 0.01 -0.01 -0.04 2.40 2.40 1vhpA3 GLN 109 HG3 0.02 0.00 0.08 -0.04 2.39 2.45 1vhpA3 GLN 109 HE21 0.01 0.00 0.02 -0.04 6.97 6.96 1vhpA3 GLN 109 HE22 0.00 -0.02 0.04 -0.04 7.69 7.67 1vhpA3 GLY 110 H -0.06 -0.20 0.09 -0.55 8.43 7.72 1vhpA3 GLY 110 HA2 -1.98 0.06 0.36 -0.51 4.01 1.94 1vhpA3 GLY 110 HA3 -0.44 0.25 0.75 -0.51 4.01 4.07 1vhpA3 THR 111 H -0.48 0.34 0.23 -0.55 8.28 7.83 1vhpA3 THR 111 HA -0.08 0.23 0.61 -0.75 4.39 4.39 1vhpA3 THR 111 HB 0.04 -0.03 -0.38 -0.04 4.32 3.90 1vhpA3 THR 111 HG23 0.29 0.09 -0.05 -0.04 1.22 1.51 1vhpA3 LEU 112 H -0.05 0.20 0.14 -0.55 8.37 8.11 1vhpA3 LEU 112 HA -0.50 0.03 0.47 -0.75 4.35 3.60 1vhpA3 LEU 112 HB2 -0.15 0.09 0.29 -0.04 1.64 1.83 1vhpA3 LEU 112 HB3 -0.12 0.21 -0.08 -0.04 1.64 1.60 1vhpA3 LEU 112 HG -0.07 -0.18 -0.25 -0.04 1.64 1.11 1vhpA3 LEU 112 HD13 -0.05 0.03 -0.32 -0.04 0.93 0.55 1vhpA3 LEU 112 HD23 -0.04 0.02 -0.20 -0.04 0.89 0.63 1vhpA3 VAL 113 H -0.19 0.53 0.33 -0.55 8.24 8.35 1vhpA3 VAL 113 HA -0.03 -0.03 0.49 -0.75 4.13 3.81 1vhpA3 VAL 113 HB 0.03 0.09 -0.10 -0.04 2.12 2.09 1vhpA3 VAL 113 HG13 0.08 0.10 0.18 -0.04 0.97 1.28 1vhpA3 VAL 113 HG23 -0.16 -0.00 -0.47 -0.04 0.95 0.27 1vhpA3 THR 114 H 0.00 0.51 0.07 -0.55 8.28 8.31 1vhpA3 THR 114 HA -0.01 0.14 0.97 -0.75 4.39 4.75 1vhpA3 THR 114 HB 0.01 -0.05 -0.07 -0.04 4.32 4.16 1vhpA3 THR 114 HG23 0.00 -0.00 0.04 -0.04 1.22 1.22 1vhpA3 VAL 115 H 0.01 0.27 0.06 -0.55 8.24 8.03 1vhpA3 VAL 115 HA 0.03 -0.01 0.83 -0.75 4.13 4.22 1vhpA3 VAL 115 HB 0.02 0.05 -0.04 -0.04 2.12 2.11 1vhpA3 VAL 115 HG13 0.04 -0.05 -0.02 -0.04 0.97 0.89 1vhpA3 VAL 115 HG23 0.03 -0.05 -0.40 -0.04 0.95 0.48 1vhpA3 SER 116 H 0.02 -0.16 -0.09 -0.55 8.46 7.69 1vhpA3 SER 116 HA 0.02 -0.03 0.34 -0.75 4.49 4.07 1vhpA3 SER 116 HB2 0.02 -0.03 -0.50 -0.04 3.95 3.40 1vhpA3 SER 116 HB3 0.01 0.15 0.16 -0.04 3.93 4.22 1vhpA3 SER 117 H 0.01 0.16 0.06 -0.55 8.46 8.14 1vhpA3 SER 117 HA 0.01 0.15 0.23 -0.75 4.49 4.13 1vhpA3 SER 117 HB2 0.01 -0.08 -0.57 -0.04 3.95 3.27 1vhpA3 SER 117 HB3 0.01 0.01 -0.01 -0.04 3.93 3.90