============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 17 1.000 13.292 10.004 -9.276 -99.200 -91.000 HIS 21 0.900 11.625 11.291 0.561 -99.200 -91.000 TYR 24 0.840 12.133 24.104 5.591 -99.200 -91.000 TYR 29 0.840 10.876 32.353 2.354 -99.200 -91.000 PHE 33 1.000 22.673 26.935 2.084 -99.200 -91.000 TRP 34 1.040 19.716 18.561 -0.712 -99.200 -91.000 TRP6 34 1.020 19.881 16.495 0.411 -99.200 -91.000 TYR 35 0.840 27.436 22.713 2.093 -99.200 -91.000 TYR 38 0.840 31.783 14.270 -4.861 -99.200 -91.000 PHE 45 1.000 26.650 26.002 -2.779 -99.200 -91.000 PHE 47 1.000 20.898 21.478 -5.150 -99.200 -91.000 PHE 61 1.000 23.396 14.655 -7.490 -99.200 -91.000 TYR 65 0.840 12.695 27.250 0.278 -99.200 -91.000 PHE 72 1.000 16.660 22.277 -0.970 -99.200 -91.000 HIS 73 0.900 11.187 15.571 -0.110 -99.200 -91.000 TYR 87 0.840 24.940 12.865 -2.634 -99.200 -91.000 TYR 88 0.840 26.803 15.462 5.613 -99.200 -91.000 PHE 100 1.000 26.074 20.860 7.119 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ac6B1 ASP 1 HA 0.04 0.29 0.51 -0.75 4.63 4.72 1ac6B1 ASP 1 HB2 0.01 -0.03 0.07 -0.04 2.71 2.72 1ac6B1 ASP 1 HB3 0.02 -0.02 -0.03 -0.04 2.70 2.62 1ac6B1 SER 2 H 0.04 0.56 0.28 -0.55 8.46 8.80 1ac6B1 SER 2 HA 0.01 0.09 0.65 -0.75 4.49 4.49 1ac6B1 SER 2 HB2 0.02 0.02 -0.16 -0.04 3.95 3.79 1ac6B1 SER 2 HB3 0.02 -0.03 -0.17 -0.04 3.93 3.70 1ac6B1 VAL 3 H 0.01 0.29 0.08 -0.55 8.24 8.07 1ac6B1 VAL 3 HA 0.05 0.20 0.87 -0.75 4.13 4.49 1ac6B1 VAL 3 HB -0.04 0.02 -0.25 -0.04 2.12 1.81 1ac6B1 VAL 3 HG13 -0.06 -0.01 -0.25 -0.04 0.97 0.61 1ac6B1 VAL 3 HG23 -0.06 -0.00 -0.36 -0.04 0.95 0.48 1ac6B1 THR 4 H 0.06 0.59 0.25 -0.55 8.28 8.63 1ac6B1 THR 4 HA 0.05 0.09 0.91 -0.75 4.39 4.68 1ac6B1 THR 4 HB 0.06 -0.02 0.10 -0.04 4.32 4.42 1ac6B1 THR 4 HG23 0.04 0.02 0.03 -0.04 1.22 1.27 1ac6B1 GLN 5 H 0.07 0.11 0.16 -0.55 8.47 8.27 1ac6B1 GLN 5 HA 0.17 0.26 0.94 -0.75 4.36 4.98 1ac6B1 GLN 5 HB2 0.25 0.13 0.18 -0.04 2.15 2.67 1ac6B1 GLN 5 HB3 0.08 -0.07 -0.01 -0.04 2.02 1.99 1ac6B1 GLN 5 HG2 0.08 -0.20 0.02 -0.04 2.40 2.26 1ac6B1 GLN 5 HG3 0.12 0.17 -0.28 -0.04 2.39 2.36 1ac6B1 GLN 5 HE21 0.35 0.52 0.12 -0.04 6.97 7.93 1ac6B1 GLN 5 HE22 0.28 0.06 -0.09 -0.04 7.69 7.90 1ac6B1 THR 6 H 0.21 0.34 0.14 -0.55 8.28 8.42 1ac6B1 THR 6 HA 0.10 -0.01 0.36 -0.75 4.39 4.08 1ac6B1 THR 6 HB 0.12 0.00 0.14 -0.04 4.32 4.54 1ac6B1 THR 6 HG23 0.07 0.04 -0.16 -0.04 1.22 1.13 1ac6B1 GLU 7 H 0.05 0.09 0.27 -0.55 8.60 8.46 1ac6B1 GLU 7 HA 0.05 -0.00 0.40 -0.75 4.29 3.98 1ac6B1 GLU 7 HB2 0.03 0.02 0.21 -0.04 2.09 2.31 1ac6B1 GLU 7 HB3 0.03 -0.03 0.20 -0.04 1.99 2.15 1ac6B1 GLU 7 HG2 0.02 0.00 -0.15 -0.04 2.34 2.17 1ac6B1 GLU 7 HG3 0.03 -0.00 0.07 -0.04 2.34 2.40 1ac6B1 GLY 8 H 0.04 0.19 0.28 -0.55 8.43 8.39 1ac6B1 GLY 8 HA2 0.02 -0.01 0.35 -0.51 4.01 3.86 1ac6B1 GLY 8 HA3 0.02 0.05 0.60 -0.51 4.01 4.17 1ac6B1 GLN 9 H 0.02 0.15 0.27 -0.55 8.47 8.36 1ac6B1 GLN 9 HA 0.02 0.21 1.06 -0.75 4.36 4.90 1ac6B1 GLN 9 HB2 0.01 -0.05 0.07 -0.04 2.15 2.14 1ac6B1 GLN 9 HB3 0.01 -0.02 0.12 -0.04 2.02 2.09 1ac6B1 GLN 9 HG2 0.01 -0.01 -0.23 -0.04 2.40 2.13 1ac6B1 GLN 9 HG3 0.02 0.06 0.01 -0.04 2.39 2.44 1ac6B1 GLN 9 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 1ac6B1 GLN 9 HE22 0.01 -0.02 -0.10 -0.04 7.69 7.54 1ac6B1 VAL 10 H 0.02 0.86 0.32 -0.55 8.24 8.89 1ac6B1 VAL 10 HA 0.00 0.11 0.79 -0.75 4.13 4.28 1ac6B1 VAL 10 HB -0.02 -0.03 0.09 -0.04 2.12 2.12 1ac6B1 VAL 10 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.80 1ac6B1 VAL 10 HG23 0.00 0.01 -0.19 -0.04 0.95 0.73 1ac6B1 ALA 11 H -0.00 0.20 0.14 -0.55 8.40 8.19 1ac6B1 ALA 11 HA 0.00 0.17 1.11 -0.75 4.34 4.87 1ac6B1 ALA 11 HB3 0.01 0.01 0.06 -0.04 1.41 1.44 1ac6B1 LEU 12 H 0.00 0.74 0.28 -0.55 8.37 8.83 1ac6B1 LEU 12 HA -0.01 0.18 0.83 -0.75 4.35 4.59 1ac6B1 LEU 12 HB2 -0.02 -0.03 -0.20 -0.04 1.64 1.34 1ac6B1 LEU 12 HB3 -0.02 0.04 0.04 -0.04 1.64 1.66 1ac6B1 LEU 12 HG -0.03 0.01 -0.05 -0.04 1.64 1.53 1ac6B1 LEU 12 HD13 -0.04 0.03 -0.23 -0.04 0.93 0.65 1ac6B1 LEU 12 HD23 -0.09 -0.01 -0.25 -0.04 0.89 0.51 1ac6B1 SER 13 H -0.01 0.30 0.20 -0.55 8.46 8.41 1ac6B1 SER 13 HA 0.00 0.03 0.82 -0.75 4.49 4.59 1ac6B1 SER 13 HB2 -0.00 0.07 0.02 -0.04 3.95 4.00 1ac6B1 SER 13 HB3 0.00 0.00 0.09 -0.04 3.93 3.99 1ac6B1 GLU 14 H -0.00 0.40 0.25 -0.55 8.60 8.71 1ac6B1 GLU 14 HA -0.01 0.02 0.32 -0.75 4.29 3.86 1ac6B1 GLU 14 HB2 -0.00 0.01 0.21 -0.04 2.09 2.26 1ac6B1 GLU 14 HB3 -0.01 0.05 0.11 -0.04 1.99 2.10 1ac6B1 GLU 14 HG2 0.00 -0.21 0.07 -0.04 2.34 2.16 1ac6B1 GLU 14 HG3 0.00 0.50 0.20 -0.04 2.34 3.00 1ac6B1 GLU 15 H -0.02 0.88 0.27 -0.55 8.60 9.19 1ac6B1 GLU 15 HA -0.02 -0.01 0.29 -0.75 4.29 3.80 1ac6B1 GLU 15 HB2 -0.01 0.16 0.04 -0.04 2.09 2.24 1ac6B1 GLU 15 HB3 -0.01 -0.02 0.18 -0.04 1.99 2.10 1ac6B1 GLU 15 HG2 -0.02 0.04 0.02 -0.04 2.34 2.34 1ac6B1 GLU 15 HG3 -0.01 -0.12 -0.27 -0.04 2.34 1.90 1ac6B1 ASP 16 H -0.01 0.25 -0.31 -0.55 8.40 7.78 1ac6B1 ASP 16 HA 0.03 0.06 0.43 -0.75 4.63 4.40 1ac6B1 ASP 16 HB2 -0.02 0.01 0.06 -0.04 2.71 2.71 1ac6B1 ASP 16 HB3 0.00 0.13 0.01 -0.04 2.70 2.80 1ac6B1 PHE 17 H 0.15 0.06 0.23 -0.55 8.34 8.22 1ac6B1 PHE 17 HA -0.08 0.28 0.72 -0.75 4.62 4.79 1ac6B1 PHE 17 HB2 -0.05 0.07 0.19 -0.04 3.15 3.31 1ac6B1 PHE 17 HB3 -0.04 -0.09 0.19 -0.04 3.06 3.07 1ac6B1 PHE 17 HD2 -0.06 -0.04 -0.06 -0.04 7.28 7.08 1ac6B1 PHE 17 HE2 -0.06 -0.07 -0.12 -0.04 7.38 7.10 1ac6B1 PHE 17 HZ -0.05 -0.05 -0.07 -0.04 7.32 7.11 1ac6B1 LEU 18 H -0.57 0.67 0.35 -0.55 8.37 8.27 1ac6B1 LEU 18 HA -0.40 0.19 0.89 -0.75 4.35 4.28 1ac6B1 LEU 18 HB2 -0.23 0.01 -0.14 -0.04 1.64 1.24 1ac6B1 LEU 18 HB3 -0.32 -0.03 0.05 -0.04 1.64 1.29 1ac6B1 LEU 18 HG -0.35 0.03 -0.34 -0.04 1.64 0.94 1ac6B1 LEU 18 HD13 -0.20 -0.00 -0.13 -0.04 0.93 0.56 1ac6B1 LEU 18 HD23 -0.25 -0.01 -0.17 -0.04 0.89 0.42 1ac6B1 THR 19 H -0.36 0.28 0.04 -0.55 8.28 7.69 1ac6B1 THR 19 HA -0.42 0.54 0.63 -0.75 4.39 4.39 1ac6B1 THR 19 HB -0.29 -0.05 0.04 -0.04 4.32 3.97 1ac6B1 THR 19 HG23 -0.58 -0.03 -0.23 -0.04 1.22 0.34 1ac6B1 ILE 20 H -0.34 0.57 0.20 -0.55 8.25 8.13 1ac6B1 ILE 20 HA -0.08 0.15 0.84 -0.75 4.18 4.34 1ac6B1 ILE 20 HB -0.41 -0.05 0.14 -0.04 1.89 1.52 1ac6B1 ILE 20 HG12 -0.09 0.07 -0.02 -0.04 1.49 1.40 1ac6B1 ILE 20 HG13 -0.27 -0.07 -0.23 -0.04 1.21 0.59 1ac6B1 ILE 20 HG23 0.30 0.03 -0.09 -0.04 0.93 1.14 1ac6B1 ILE 20 HD13 -0.30 0.01 -0.06 -0.04 0.88 0.49 1ac6B1 HIS 21 H 0.13 0.15 0.08 -0.55 8.41 8.22 1ac6B1 HIS 21 HA 0.17 0.06 0.59 -0.75 4.63 4.69 1ac6B1 HIS 21 HB2 0.04 -0.04 0.06 -0.04 3.26 3.28 1ac6B1 HIS 21 HB3 0.06 0.07 -0.03 -0.04 3.20 3.26 1ac6B1 HIS 21 HD2 -0.06 0.00 0.01 -0.04 6.97 6.88 1ac6B1 HIS 21 HE1 -0.19 0.02 -0.05 -0.04 7.75 7.48 1ac6B1 CYS 22 H 0.83 0.18 0.10 -0.55 8.50 9.06 1ac6B1 CYS 22 HA 0.23 0.25 0.64 -0.75 4.58 4.95 1ac6B1 CYS 22 HB2 0.28 0.05 -0.11 -0.04 2.97 3.15 1ac6B1 CYS 22 HB3 0.42 -0.01 -0.08 -0.04 2.97 3.25 1ac6B1 ASN 23 H 0.15 0.68 0.29 -0.55 8.53 9.10 1ac6B1 ASN 23 HA 0.12 0.27 1.07 -0.75 4.76 5.46 1ac6B1 ASN 23 HB2 0.12 -0.08 0.11 -0.04 2.88 2.99 1ac6B1 ASN 23 HB3 0.04 0.06 0.08 -0.04 2.79 2.93 1ac6B1 ASN 23 HD21 0.05 0.03 0.05 -0.04 7.03 7.12 1ac6B1 ASN 23 HD22 -0.02 0.11 0.16 -0.04 7.74 7.94 1ac6B1 TYR 24 H -0.00 0.41 0.16 -0.55 8.29 8.31 1ac6B1 TYR 24 HA -0.02 0.22 1.06 -0.75 4.56 5.07 1ac6B1 TYR 24 HB2 -0.07 0.02 0.02 -0.04 3.06 2.99 1ac6B1 TYR 24 HB3 -0.09 -0.09 -0.12 -0.04 2.98 2.64 1ac6B1 TYR 24 HD2 -0.06 -0.06 -0.31 -0.04 7.15 6.69 1ac6B1 TYR 24 HE2 -0.01 0.00 -0.16 -0.04 6.85 6.64 1ac6B1 SER 25 H 0.14 0.48 0.14 -0.55 8.46 8.67 1ac6B1 SER 25 HA -0.14 0.08 0.45 -0.75 4.49 4.13 1ac6B1 SER 25 HB2 -0.03 -0.02 0.07 -0.04 3.95 3.93 1ac6B1 SER 25 HB3 -0.08 0.15 0.08 -0.04 3.93 4.04 1ac6B1 ALA 26 H 0.15 0.34 0.14 -0.55 8.40 8.48 1ac6B1 ALA 26 HA 0.07 0.16 0.57 -0.75 4.34 4.38 1ac6B1 ALA 26 HB3 0.12 0.01 -0.06 -0.04 1.41 1.45 1ac6B1 SER 27 H 0.05 0.14 0.14 -0.55 8.46 8.25 1ac6B1 SER 27 HA 0.06 0.11 0.68 -0.75 4.49 4.59 1ac6B1 SER 27 HB2 0.03 -0.01 -0.04 -0.04 3.95 3.90 1ac6B1 SER 27 HB3 0.03 0.00 0.10 -0.04 3.93 4.02 1ac6B1 GLY 28 H 0.05 0.09 0.17 -0.55 8.43 8.19 1ac6B1 GLY 28 HA2 0.05 -0.00 0.31 -0.51 4.01 3.86 1ac6B1 GLY 28 HA3 0.07 0.08 0.58 -0.51 4.01 4.23 1ac6B1 TYR 29 H 0.17 0.14 0.06 -0.55 8.29 8.11 1ac6B1 TYR 29 HA 0.06 0.21 0.86 -0.75 4.56 4.93 1ac6B1 TYR 29 HB2 0.01 -0.10 0.06 -0.04 3.06 2.99 1ac6B1 TYR 29 HB3 -0.00 0.00 0.21 -0.04 2.98 3.15 1ac6B1 TYR 29 HD2 0.02 0.06 0.10 -0.04 7.15 7.29 1ac6B1 TYR 29 HE2 -0.09 -0.05 0.06 -0.04 6.85 6.73 1ac6B1 PRO 30 HA -0.02 0.23 0.87 -0.51 4.44 5.01 1ac6B1 PRO 30 HB2 -0.15 0.01 -0.15 -0.04 2.28 1.94 1ac6B1 PRO 30 HB3 -0.01 -0.04 -0.14 -0.04 2.02 1.79 1ac6B1 PRO 30 HG2 -0.35 -0.01 -0.14 -0.04 2.03 1.49 1ac6B1 PRO 30 HG3 -0.06 -0.02 -0.16 -0.04 2.03 1.75 1ac6B1 PRO 30 HD2 0.28 0.07 0.09 -0.04 3.68 4.08 1ac6B1 PRO 30 HD3 0.16 0.21 -0.46 -0.04 3.65 3.52 1ac6B1 ALA 31 H -0.07 0.67 0.39 -0.55 8.40 8.84 1ac6B1 ALA 31 HA -0.24 0.21 0.83 -0.75 4.34 4.38 1ac6B1 ALA 31 HB3 -0.17 -0.03 0.08 -0.04 1.41 1.25 1ac6B1 LEU 32 H -0.61 0.50 0.27 -0.55 8.37 7.98 1ac6B1 LEU 32 HA -0.53 0.28 1.00 -0.75 4.35 4.35 1ac6B1 LEU 32 HB2 -1.66 -0.03 0.07 -0.04 1.64 -0.02 1ac6B1 LEU 32 HB3 -1.80 0.02 0.03 -0.04 1.64 -0.15 1ac6B1 LEU 32 HG -0.95 0.00 -0.42 -0.04 1.64 0.23 1ac6B1 LEU 32 HD13 -1.83 -0.00 -0.16 -0.04 0.93 -1.10 1ac6B1 LEU 32 HD23 -0.82 0.02 -0.11 -0.04 0.89 -0.06 1ac6B1 PHE 33 H -0.15 0.58 0.27 -0.55 8.34 8.49 1ac6B1 PHE 33 HA 0.14 0.23 0.83 -0.75 4.62 5.07 1ac6B1 PHE 33 HB2 0.00 -0.11 -0.25 -0.04 3.15 2.75 1ac6B1 PHE 33 HB3 0.09 0.04 0.00 -0.04 3.06 3.16 1ac6B1 PHE 33 HD2 0.10 0.03 -0.38 -0.04 7.28 6.99 1ac6B1 PHE 33 HE2 0.08 0.01 -0.20 -0.04 7.38 7.23 1ac6B1 PHE 33 HZ 0.03 -0.00 -0.15 -0.04 7.32 7.16 1ac6B1 TRP 34 H 0.06 0.47 0.31 -0.55 7.97 8.27 1ac6B1 TRP 34 HA 0.09 0.40 0.96 -0.75 4.62 5.31 1ac6B1 TRP 34 HB2 -0.92 -0.08 -0.02 -0.04 3.23 2.17 1ac6B1 TRP 34 HB3 -0.35 0.04 -0.04 -0.04 3.23 2.84 1ac6B1 TRP 34 HD1 -0.15 -0.08 -0.32 -0.04 7.22 6.63 1ac6B1 TRP 34 HE1 -0.27 0.52 -0.04 -0.04 10.20 10.37 1ac6B1 TRP 34 HE3 0.05 0.08 -0.12 -0.04 7.59 7.57 1ac6B1 TRP 34 HZ2 0.06 0.02 -0.14 -0.04 7.44 7.34 1ac6B1 TRP 34 HZ3 0.06 0.08 -0.40 -0.04 7.13 6.83 1ac6B1 TRP 34 HH2 0.04 -0.01 -0.20 -0.04 7.19 6.98 1ac6B1 TYR 35 H 0.44 0.53 0.31 -0.55 8.29 9.02 1ac6B1 TYR 35 HA -0.02 0.22 0.87 -0.75 4.56 4.88 1ac6B1 TYR 35 HB2 0.34 -0.06 -0.07 -0.04 3.06 3.23 1ac6B1 TYR 35 HB3 0.15 -0.01 -0.12 -0.04 2.98 2.96 1ac6B1 TYR 35 HD2 0.06 -0.06 -0.62 -0.04 7.15 6.50 1ac6B1 TYR 35 HE2 -0.09 0.01 -0.21 -0.04 6.85 6.53 1ac6B1 VAL 36 H -0.05 0.70 0.31 -0.55 8.24 8.65 1ac6B1 VAL 36 HA -0.48 0.25 1.01 -0.75 4.13 4.15 1ac6B1 VAL 36 HB -0.65 -0.02 -0.09 -0.04 2.12 1.32 1ac6B1 VAL 36 HG13 -1.15 0.01 -0.15 -0.04 0.97 -0.37 1ac6B1 VAL 36 HG23 -0.24 0.03 -0.19 -0.04 0.95 0.51 1ac6B1 GLN 37 H -0.44 0.65 0.17 -0.55 8.47 8.30 1ac6B1 GLN 37 HA -0.10 0.28 0.75 -0.75 4.36 4.54 1ac6B1 GLN 37 HB2 0.13 -0.11 -0.14 -0.04 2.15 1.99 1ac6B1 GLN 37 HB3 -0.07 -0.05 0.15 -0.04 2.02 2.02 1ac6B1 GLN 37 HG2 -0.01 -0.07 -0.12 -0.04 2.40 2.17 1ac6B1 GLN 37 HG3 0.01 0.26 -0.28 -0.04 2.39 2.33 1ac6B1 GLN 37 HE21 -0.01 -0.08 -0.00 -0.04 6.97 6.83 1ac6B1 GLN 37 HE22 0.00 0.38 0.11 -0.04 7.69 8.14 1ac6B1 TYR 38 H -0.13 0.16 -0.04 -0.55 8.29 7.72 1ac6B1 TYR 38 HA -0.06 0.16 0.65 -0.75 4.56 4.55 1ac6B1 TYR 38 HB2 -0.01 -0.04 0.00 -0.04 3.06 2.97 1ac6B1 TYR 38 HB3 -0.01 0.10 0.08 -0.04 2.98 3.10 1ac6B1 TYR 38 HD2 -0.01 0.11 -0.02 -0.04 7.15 7.19 1ac6B1 TYR 38 HE2 0.03 0.01 -0.08 -0.04 6.85 6.77 1ac6B1 PRO 39 HA 0.03 -0.03 0.46 -0.51 4.44 4.40 1ac6B1 PRO 39 HB2 0.05 0.01 0.10 -0.04 2.28 2.39 1ac6B1 PRO 39 HB3 0.03 -0.01 0.09 -0.04 2.02 2.08 1ac6B1 PRO 39 HG2 0.06 0.04 0.09 -0.04 2.03 2.18 1ac6B1 PRO 39 HG3 0.04 0.00 0.07 -0.04 2.03 2.10 1ac6B1 PRO 39 HD2 0.14 0.08 0.24 -0.04 3.68 4.11 1ac6B1 PRO 39 HD3 0.13 0.27 0.36 -0.04 3.65 4.37 1ac6B1 GLY 40 H 0.02 0.10 0.19 -0.55 8.43 8.20 1ac6B1 GLY 40 HA2 0.02 -0.04 0.32 -0.51 4.01 3.80 1ac6B1 GLY 40 HA3 0.02 0.08 0.53 -0.51 4.01 4.13 1ac6B1 GLU 41 H 0.04 0.39 -0.06 -0.55 8.60 8.43 1ac6B1 GLU 41 HA 0.03 0.13 0.92 -0.75 4.29 4.61 1ac6B1 GLU 41 HB2 0.10 0.06 -0.10 -0.04 2.09 2.12 1ac6B1 GLU 41 HB3 0.07 -0.07 0.09 -0.04 1.99 2.05 1ac6B1 GLU 41 HG2 0.05 -0.03 -0.10 -0.04 2.34 2.22 1ac6B1 GLU 41 HG3 0.06 0.02 -0.72 -0.04 2.34 1.66 1ac6B1 GLY 42 H 0.03 0.08 0.13 -0.55 8.43 8.12 1ac6B1 GLY 42 HA2 -0.00 0.11 0.58 -0.51 4.01 4.19 1ac6B1 GLY 42 HA3 0.01 0.02 0.33 -0.51 4.01 3.86 1ac6B1 PRO 43 HA 0.08 0.11 0.32 -0.51 4.44 4.43 1ac6B1 PRO 43 HB2 -0.01 -0.02 -0.09 -0.04 2.28 2.12 1ac6B1 PRO 43 HB3 0.04 -0.01 -0.09 -0.04 2.02 1.91 1ac6B1 PRO 43 HG2 -0.37 0.03 0.00 -0.04 2.03 1.65 1ac6B1 PRO 43 HG3 -0.11 0.06 -0.00 -0.04 2.03 1.94 1ac6B1 PRO 43 HD2 -0.07 0.08 0.16 -0.04 3.68 3.80 1ac6B1 PRO 43 HD3 -0.07 0.11 0.20 -0.04 3.65 3.85 1ac6B1 GLN 44 H 0.10 0.58 0.29 -0.55 8.47 8.90 1ac6B1 GLN 44 HA 0.19 0.13 0.81 -0.75 4.36 4.73 1ac6B1 GLN 44 HB2 0.10 -0.05 0.14 -0.04 2.15 2.30 1ac6B1 GLN 44 HB3 0.10 0.07 -0.11 -0.04 2.02 2.04 1ac6B1 GLN 44 HG2 -0.03 0.21 0.13 -0.04 2.40 2.67 1ac6B1 GLN 44 HG3 0.03 0.04 -0.12 -0.04 2.39 2.30 1ac6B1 GLN 44 HE21 0.28 -0.03 -0.02 -0.04 6.97 7.15 1ac6B1 GLN 44 HE22 0.24 0.05 -0.01 -0.04 7.69 7.93 1ac6B1 PHE 45 H 0.05 0.13 0.11 -0.55 8.34 8.08 1ac6B1 PHE 45 HA -1.24 0.03 0.53 -0.75 4.62 3.18 1ac6B1 PHE 45 HB2 -0.32 0.00 0.08 -0.04 3.15 2.88 1ac6B1 PHE 45 HB3 -0.13 0.01 0.09 -0.04 3.06 2.99 1ac6B1 PHE 45 HD2 -0.12 0.01 -0.18 -0.04 7.28 6.95 1ac6B1 PHE 45 HE2 0.29 0.03 -0.19 -0.04 7.38 7.47 1ac6B1 PHE 45 HZ 0.17 -0.06 -0.13 -0.04 7.32 7.25 1ac6B1 LEU 46 H -0.89 0.38 0.41 -0.55 8.37 7.72 1ac6B1 LEU 46 HA -0.20 0.15 0.82 -0.75 4.35 4.37 1ac6B1 LEU 46 HB2 -0.30 -0.04 -0.21 -0.04 1.64 1.04 1ac6B1 LEU 46 HB3 -0.64 0.03 -0.03 -0.04 1.64 0.95 1ac6B1 LEU 46 HG -0.24 -0.03 -0.24 -0.04 1.64 1.09 1ac6B1 LEU 46 HD13 -0.05 0.01 -0.09 -0.04 0.93 0.76 1ac6B1 LEU 46 HD23 -0.57 -0.01 -0.22 -0.04 0.89 0.05 1ac6B1 PHE 47 H -0.88 0.36 0.33 -0.55 8.34 7.59 1ac6B1 PHE 47 HA -0.38 0.08 0.38 -0.75 4.62 3.95 1ac6B1 PHE 47 HB2 0.04 -0.06 0.14 -0.04 3.15 3.23 1ac6B1 PHE 47 HB3 -0.03 0.29 -0.05 -0.04 3.06 3.23 1ac6B1 PHE 47 HD2 0.10 0.07 -0.58 -0.04 7.28 6.83 1ac6B1 PHE 47 HE2 -0.01 0.00 -0.38 -0.04 7.38 6.96 1ac6B1 PHE 47 HZ -0.33 0.01 -0.39 -0.04 7.32 6.56 1ac6B1 ARG 48 H 0.35 0.23 0.22 -0.55 8.46 8.70 1ac6B1 ARG 48 HA -0.01 0.33 0.94 -0.75 4.34 4.84 1ac6B1 ARG 48 HB2 0.34 0.01 -0.13 -0.04 1.90 2.08 1ac6B1 ARG 48 HB3 0.30 -0.05 0.01 -0.04 1.80 2.02 1ac6B1 ARG 48 HG2 -0.18 -0.09 -0.23 -0.04 1.67 1.13 1ac6B1 ARG 48 HG3 -1.01 0.12 -0.05 -0.04 1.67 0.69 1ac6B1 ARG 48 HD2 0.36 0.01 -0.10 -0.04 3.22 3.45 1ac6B1 ARG 48 HD3 0.13 -0.03 -0.08 -0.04 3.22 3.20 1ac6B1 ALA 49 H -0.31 0.55 0.18 -0.55 8.40 8.28 1ac6B1 ALA 49 HA 0.05 0.06 0.66 -0.75 4.34 4.35 1ac6B1 ALA 49 HB3 0.20 0.01 -0.09 -0.04 1.41 1.49 1ac6B1 SER 50 H -0.05 0.11 0.10 -0.55 8.46 8.08 1ac6B1 SER 50 HA -0.14 0.21 0.89 -0.75 4.49 4.69 1ac6B1 SER 50 HB2 -0.14 0.06 0.01 -0.04 3.95 3.83 1ac6B1 SER 50 HB3 -0.10 -0.00 0.04 -0.04 3.93 3.83 1ac6B1 ARG 51 H -0.21 0.06 0.07 -0.55 8.46 7.83 1ac6B1 ARG 51 HA -1.03 0.31 1.00 -0.75 4.34 3.86 1ac6B1 ARG 51 HB2 -0.04 -0.03 0.12 -0.04 1.90 1.91 1ac6B1 ARG 51 HB3 -0.19 0.03 -0.09 -0.04 1.80 1.51 1ac6B1 ARG 51 HG2 -0.11 0.05 -0.15 -0.04 1.67 1.42 1ac6B1 ARG 51 HG3 -0.04 0.03 -0.03 -0.04 1.67 1.59 1ac6B1 ARG 51 HD2 -0.05 0.04 -0.02 -0.04 3.22 3.15 1ac6B1 ARG 51 HD3 -0.12 -0.17 0.02 -0.04 3.22 2.92 1ac6B1 ASP 52 H -0.16 0.15 0.14 -0.55 8.40 7.98 1ac6B1 ASP 52 HA -0.33 -0.02 0.32 -0.75 4.63 3.84 1ac6B1 ASP 52 HB2 0.06 0.04 0.16 -0.04 2.71 2.93 1ac6B1 ASP 52 HB3 0.01 0.04 0.12 -0.04 2.70 2.83 1ac6B1 LYS 53 H 0.11 0.51 0.29 -0.55 8.42 8.77 1ac6B1 LYS 53 HA 0.09 0.09 0.43 -0.75 4.32 4.18 1ac6B1 LYS 53 HB2 0.01 0.23 0.12 -0.04 1.87 2.19 1ac6B1 LYS 53 HB3 0.03 -0.02 0.18 -0.04 1.79 1.94 1ac6B1 LYS 53 HG2 0.05 0.01 0.08 -0.04 1.46 1.56 1ac6B1 LYS 53 HG3 0.05 -0.13 -0.08 -0.04 1.46 1.25 1ac6B1 LYS 53 HD2 0.02 0.03 -0.04 -0.04 1.69 1.65 1ac6B1 LYS 53 HD3 0.02 0.01 0.01 -0.04 1.68 1.69 1ac6B1 LYS 53 HE2 0.02 0.01 -0.00 -0.04 2.99 2.98 1ac6B1 LYS 53 HE3 0.03 0.00 0.01 -0.04 2.99 3.00 1ac6B1 GLU 54 H -0.00 0.39 -0.31 -0.55 8.60 8.14 1ac6B1 GLU 54 HA 0.02 0.05 0.46 -0.75 4.29 4.07 1ac6B1 GLU 54 HB2 -0.04 0.14 0.13 -0.04 2.09 2.28 1ac6B1 GLU 54 HB3 0.08 -0.10 0.05 -0.04 1.99 1.98 1ac6B1 GLU 54 HG2 0.03 0.02 0.05 -0.04 2.34 2.40 1ac6B1 GLU 54 HG3 -0.00 0.03 0.08 -0.04 2.34 2.41 1ac6B1 LYS 55 H 0.02 0.16 0.19 -0.55 8.42 8.23 1ac6B1 LYS 55 HA 0.03 0.31 1.13 -0.75 4.32 5.03 1ac6B1 LYS 55 HB2 0.01 0.06 -0.11 -0.04 1.87 1.78 1ac6B1 LYS 55 HB3 -0.02 -0.05 0.16 -0.04 1.79 1.84 1ac6B1 LYS 55 HG2 -0.11 0.10 -0.20 -0.04 1.46 1.21 1ac6B1 LYS 55 HG3 -0.04 -0.04 -0.20 -0.04 1.46 1.14 1ac6B1 LYS 55 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.56 1ac6B1 LYS 55 HD3 -0.03 -0.03 -0.04 -0.04 1.68 1.54 1ac6B1 LYS 55 HE2 -0.07 0.04 -0.13 -0.04 2.99 2.79 1ac6B1 LYS 55 HE3 -0.03 -0.01 -0.11 -0.04 2.99 2.79 1ac6B1 GLY 56 H -0.12 0.34 0.20 -0.55 8.43 8.30 1ac6B1 GLY 56 HA2 -0.17 0.13 0.86 -0.51 4.01 4.32 1ac6B1 GLY 56 HA3 -0.42 0.02 0.29 -0.51 4.01 3.40 1ac6B1 SER 57 H -0.22 0.25 0.27 -0.55 8.46 8.20 1ac6B1 SER 57 HA -0.37 0.32 0.65 -0.75 4.49 4.33 1ac6B1 SER 57 HB2 -0.04 -0.11 0.02 -0.04 3.95 3.78 1ac6B1 SER 57 HB3 -0.16 0.11 0.02 -0.04 3.93 3.86 1ac6B1 SER 58 H 0.17 0.43 0.20 -0.55 8.46 8.70 1ac6B1 SER 58 HA 0.14 0.00 0.53 -0.75 4.49 4.40 1ac6B1 SER 58 HB2 0.24 0.22 0.03 -0.04 3.95 4.40 1ac6B1 SER 58 HB3 0.32 -0.04 -0.13 -0.04 3.93 4.04 1ac6B1 ARG 59 H 0.13 0.18 0.15 -0.55 8.46 8.37 1ac6B1 ARG 59 HA 0.11 0.04 0.35 -0.75 4.34 4.08 1ac6B1 ARG 59 HB2 0.45 0.12 -0.12 -0.04 1.90 2.31 1ac6B1 ARG 59 HB3 0.25 0.01 0.15 -0.04 1.80 2.17 1ac6B1 ARG 59 HG2 0.14 -0.02 0.05 -0.04 1.67 1.81 1ac6B1 ARG 59 HG3 0.19 0.01 -0.13 -0.04 1.67 1.70 1ac6B1 ARG 59 HD2 0.23 0.00 -0.03 -0.04 3.22 3.38 1ac6B1 ARG 59 HD3 0.13 -0.01 -0.01 -0.04 3.22 3.29 1ac6B1 GLY 60 H 0.06 0.01 -0.33 -0.55 8.43 7.62 1ac6B1 GLY 60 HA2 -0.05 -0.02 0.27 -0.51 4.01 3.70 1ac6B1 GLY 60 HA3 -0.14 0.09 0.44 -0.51 4.01 3.88 1ac6B1 PHE 61 H 0.24 0.42 -0.19 -0.55 8.34 8.26 1ac6B1 PHE 61 HA -0.07 0.25 0.85 -0.75 4.62 4.89 1ac6B1 PHE 61 HB2 0.16 0.15 0.03 -0.04 3.15 3.45 1ac6B1 PHE 61 HB3 0.07 -0.06 -0.11 -0.04 3.06 2.92 1ac6B1 PHE 61 HD2 -0.12 0.03 -0.15 -0.04 7.28 7.00 1ac6B1 PHE 61 HE2 -0.18 -0.03 -0.11 -0.04 7.38 7.02 1ac6B1 PHE 61 HZ 0.02 0.00 -0.07 -0.04 7.32 7.23 1ac6B1 GLU 62 H 0.03 0.43 0.32 -0.55 8.60 8.84 1ac6B1 GLU 62 HA -0.42 0.27 0.67 -0.75 4.29 4.06 1ac6B1 GLU 62 HB2 -0.14 -0.02 -0.02 -0.04 2.09 1.87 1ac6B1 GLU 62 HB3 -0.13 0.04 -0.01 -0.04 1.99 1.84 1ac6B1 GLU 62 HG2 -0.05 0.03 -0.25 -0.04 2.34 2.02 1ac6B1 GLU 62 HG3 -0.05 -0.03 -0.07 -0.04 2.34 2.15 1ac6B1 ALA 63 H -0.44 0.43 0.18 -0.55 8.40 8.03 1ac6B1 ALA 63 HA -0.17 0.32 0.69 -0.75 4.34 4.42 1ac6B1 ALA 63 HB3 -0.61 -0.04 -0.29 -0.04 1.41 0.44 1ac6B1 THR 64 H -0.02 0.21 0.05 -0.55 8.28 7.97 1ac6B1 THR 64 HA 0.11 0.28 0.98 -0.75 4.39 5.01 1ac6B1 THR 64 HB 0.07 -0.06 0.06 -0.04 4.32 4.35 1ac6B1 THR 64 HG23 0.10 0.04 -0.19 -0.04 1.22 1.13 1ac6B1 TYR 65 H 0.34 0.72 0.18 -0.55 8.29 8.98 1ac6B1 TYR 65 HA 0.30 0.12 0.50 -0.75 4.56 4.73 1ac6B1 TYR 65 HB2 0.10 0.11 0.07 -0.04 3.06 3.30 1ac6B1 TYR 65 HB3 0.06 -0.25 0.17 -0.04 2.98 2.92 1ac6B1 TYR 65 HD2 -0.05 -0.11 -0.41 -0.04 7.15 6.54 1ac6B1 TYR 65 HE2 -0.14 0.12 -0.12 -0.04 6.85 6.67 1ac6B1 ASN 66 H 0.27 0.61 0.27 -0.55 8.53 9.14 1ac6B1 ASN 66 HA 0.21 0.08 0.91 -0.75 4.76 5.20 1ac6B1 ASN 66 HB2 0.12 0.17 -0.02 -0.04 2.88 3.10 1ac6B1 ASN 66 HB3 0.11 -0.08 0.28 -0.04 2.79 3.05 1ac6B1 ASN 66 HD21 0.08 0.02 0.02 -0.04 7.03 7.11 1ac6B1 ASN 66 HD22 0.08 0.09 -0.00 -0.04 7.74 7.87 1ac6B1 LYS 67 H 0.26 0.16 0.07 -0.55 8.42 8.35 1ac6B1 LYS 67 HA 0.43 0.15 0.39 -0.75 4.32 4.54 1ac6B1 LYS 67 HB2 0.19 -0.09 0.16 -0.04 1.87 2.09 1ac6B1 LYS 67 HB3 0.13 0.04 0.02 -0.04 1.79 1.94 1ac6B1 LYS 67 HG2 0.49 0.06 0.07 -0.04 1.46 2.04 1ac6B1 LYS 67 HG3 0.18 -0.02 0.06 -0.04 1.46 1.64 1ac6B1 LYS 67 HD2 0.05 -0.02 -0.03 -0.04 1.69 1.65 1ac6B1 LYS 67 HD3 0.15 0.03 0.08 -0.04 1.68 1.89 1ac6B1 LYS 67 HE2 0.28 0.06 0.08 -0.04 2.99 3.36 1ac6B1 LYS 67 HE3 -0.04 -0.02 0.04 -0.04 2.99 2.93 1ac6B1 GLU 68 H 0.11 0.01 -0.11 -0.55 8.60 8.06 1ac6B1 GLU 68 HA 0.04 0.18 0.59 -0.75 4.29 4.35 1ac6B1 GLU 68 HB2 0.06 -0.06 0.10 -0.04 2.09 2.14 1ac6B1 GLU 68 HB3 0.04 0.07 0.03 -0.04 1.99 2.09 1ac6B1 GLU 68 HG2 0.06 -0.12 0.06 -0.04 2.34 2.30 1ac6B1 GLU 68 HG3 0.04 0.04 0.03 -0.04 2.34 2.41 1ac6B1 ALA 69 H 0.07 -0.00 -0.06 -0.55 8.40 7.86 1ac6B1 ALA 69 HA 0.02 0.16 0.56 -0.75 4.34 4.33 1ac6B1 ALA 69 HB3 0.06 -0.01 0.07 -0.04 1.41 1.49 1ac6B1 THR 70 H 0.05 -0.00 -0.63 -0.55 8.28 7.15 1ac6B1 THR 70 HA -0.01 0.03 0.32 -0.75 4.39 3.97 1ac6B1 THR 70 HB -1.12 -0.03 0.23 -0.04 4.32 3.36 1ac6B1 THR 70 HG23 -0.27 0.01 0.01 -0.04 1.22 0.93 1ac6B1 SER 71 H 0.13 0.27 0.16 -0.55 8.46 8.47 1ac6B1 SER 71 HA 0.11 0.25 1.12 -0.75 4.49 5.22 1ac6B1 SER 71 HB2 -0.53 -0.00 0.18 -0.04 3.95 3.56 1ac6B1 SER 71 HB3 -0.02 0.14 -0.20 -0.04 3.93 3.81 1ac6B1 PHE 72 H 0.15 0.56 0.18 -0.55 8.34 8.68 1ac6B1 PHE 72 HA 0.04 0.24 0.61 -0.75 4.62 4.76 1ac6B1 PHE 72 HB2 -0.08 0.00 -0.37 -0.04 3.15 2.65 1ac6B1 PHE 72 HB3 0.05 -0.02 0.02 -0.04 3.06 3.07 1ac6B1 PHE 72 HD2 -0.11 0.06 -0.19 -0.04 7.28 6.99 1ac6B1 PHE 72 HE2 0.17 -0.03 -0.38 -0.04 7.38 7.10 1ac6B1 PHE 72 HZ 0.37 -0.02 -0.38 -0.04 7.32 7.25 1ac6B1 HIS 73 H -0.14 0.13 0.05 -0.55 8.41 7.91 1ac6B1 HIS 73 HA 0.18 0.10 0.54 -0.75 4.63 4.70 1ac6B1 HIS 73 HB2 -0.00 -0.01 0.08 -0.04 3.26 3.29 1ac6B1 HIS 73 HB3 -0.15 0.07 -0.09 -0.04 3.20 2.99 1ac6B1 HIS 73 HD2 0.10 0.03 -0.01 -0.04 6.97 7.04 1ac6B1 HIS 73 HE1 0.24 0.09 -0.03 -0.04 7.75 8.01 1ac6B1 LEU 74 H -0.11 0.55 0.34 -0.55 8.37 8.59 1ac6B1 LEU 74 HA -0.43 0.16 0.53 -0.75 4.35 3.86 1ac6B1 LEU 74 HB2 -2.40 0.04 0.03 -0.04 1.64 -0.74 1ac6B1 LEU 74 HB3 -1.01 -0.10 0.13 -0.04 1.64 0.62 1ac6B1 LEU 74 HG -0.43 -0.00 -0.28 -0.04 1.64 0.89 1ac6B1 LEU 74 HD13 -0.69 0.01 -0.16 -0.04 0.93 0.04 1ac6B1 LEU 74 HD23 -1.25 -0.00 -0.12 -0.04 0.89 -0.53 1ac6B1 GLN 75 H -0.16 0.43 0.35 -0.55 8.47 8.54 1ac6B1 GLN 75 HA -0.34 0.26 0.84 -0.75 4.36 4.37 1ac6B1 GLN 75 HB2 -0.02 0.02 0.04 -0.04 2.15 2.14 1ac6B1 GLN 75 HB3 0.05 -0.02 -0.03 -0.04 2.02 1.98 1ac6B1 GLN 75 HG2 -0.20 0.09 -0.04 -0.04 2.40 2.21 1ac6B1 GLN 75 HG3 -0.05 0.02 -0.43 -0.04 2.39 1.88 1ac6B1 GLN 75 HE21 0.29 -0.04 -0.06 -0.04 6.97 7.12 1ac6B1 GLN 75 HE22 0.11 -0.02 -0.07 -0.04 7.69 7.67 1ac6B1 LYS 76 H -0.34 0.40 0.21 -0.55 8.42 8.14 1ac6B1 LYS 76 HA -0.19 0.28 0.83 -0.75 4.32 4.49 1ac6B1 LYS 76 HB2 -0.62 -0.01 -0.17 -0.04 1.87 1.02 1ac6B1 LYS 76 HB3 -0.36 -0.08 -0.02 -0.04 1.79 1.29 1ac6B1 LYS 76 HG2 -0.30 -0.17 -0.24 -0.04 1.46 0.71 1ac6B1 LYS 76 HG3 -0.47 0.53 0.10 -0.04 1.46 1.59 1ac6B1 LYS 76 HD2 -1.98 -0.00 -0.16 -0.04 1.69 -0.50 1ac6B1 LYS 76 HD3 -0.53 -0.15 -0.14 -0.04 1.68 0.81 1ac6B1 LYS 76 HE2 -0.27 0.05 -0.03 -0.04 2.99 2.70 1ac6B1 LYS 76 HE3 -0.44 -0.00 0.05 -0.04 2.99 2.56 1ac6B1 ALA 77 H -0.03 0.21 0.13 -0.55 8.40 8.17 1ac6B1 ALA 77 HA 0.34 0.03 0.54 -0.75 4.34 4.50 1ac6B1 ALA 77 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 1ac6B1 SER 78 H -0.07 0.06 -0.15 -0.55 8.46 7.74 1ac6B1 SER 78 HA -0.02 0.45 0.38 -0.75 4.49 4.56 1ac6B1 SER 78 HB2 -0.03 -0.07 0.07 -0.04 3.95 3.88 1ac6B1 SER 78 HB3 -0.02 0.15 -0.00 -0.04 3.93 4.02 1ac6B1 VAL 79 H -0.06 0.78 -0.07 -0.55 8.24 8.33 1ac6B1 VAL 79 HA -0.14 0.05 0.38 -0.75 4.13 3.66 1ac6B1 VAL 79 HB -0.08 0.22 -0.07 -0.04 2.12 2.15 1ac6B1 VAL 79 HG13 -0.03 -0.03 -0.32 -0.04 0.97 0.55 1ac6B1 VAL 79 HG23 -0.11 -0.00 -0.13 -0.04 0.95 0.67 1ac6B1 GLN 80 H -0.02 0.23 0.16 -0.55 8.47 8.29 1ac6B1 GLN 80 HA -0.01 0.15 0.87 -0.75 4.36 4.62 1ac6B1 GLN 80 HB2 -0.02 0.17 -0.08 -0.04 2.15 2.17 1ac6B1 GLN 80 HB3 0.01 -0.06 -0.01 -0.04 2.02 1.92 1ac6B1 GLN 80 HG2 0.00 -0.22 0.18 -0.04 2.40 2.31 1ac6B1 GLN 80 HG3 -0.01 0.10 0.07 -0.04 2.39 2.51 1ac6B1 GLN 80 HE21 0.00 0.07 0.01 -0.04 6.97 7.01 1ac6B1 GLN 80 HE22 0.00 -0.02 0.04 -0.04 7.69 7.67 1ac6B1 GLU 81 H 0.01 0.21 0.09 -0.55 8.60 8.36 1ac6B1 GLU 81 HA 0.03 0.03 0.21 -0.75 4.29 3.81 1ac6B1 GLU 81 HB2 0.01 -0.01 0.09 -0.04 2.09 2.14 1ac6B1 GLU 81 HB3 0.02 0.09 -0.08 -0.04 1.99 1.98 1ac6B1 GLU 81 HG2 0.01 -0.05 -0.36 -0.04 2.34 1.90 1ac6B1 GLU 81 HG3 0.01 0.02 -0.17 -0.04 2.34 2.16 1ac6B1 SER 82 H 0.03 0.05 -0.26 -0.55 8.46 7.74 1ac6B1 SER 82 HA 0.04 0.14 0.43 -0.75 4.49 4.34 1ac6B1 SER 82 HB2 -0.01 0.06 0.08 -0.04 3.95 4.05 1ac6B1 SER 82 HB3 0.01 -0.02 0.07 -0.04 3.93 3.94 1ac6B1 ASP 83 H 0.10 0.39 -0.41 -0.55 8.40 7.94 1ac6B1 ASP 83 HA 0.36 0.10 0.31 -0.75 4.63 4.64 1ac6B1 ASP 83 HB2 0.12 0.13 0.07 -0.04 2.71 2.99 1ac6B1 ASP 83 HB3 0.33 -0.02 0.03 -0.04 2.70 3.00 1ac6B1 SER 84 H 0.13 0.29 -0.36 -0.55 8.46 7.96 1ac6B1 SER 84 HA 0.13 0.26 0.62 -0.75 4.49 4.75 1ac6B1 SER 84 HB2 0.08 -0.00 0.19 -0.04 3.95 4.18 1ac6B1 SER 84 HB3 0.07 0.00 0.20 -0.04 3.93 4.16 1ac6B1 ALA 85 H 0.15 0.35 0.50 -0.55 8.40 8.85 1ac6B1 ALA 85 HA -0.05 0.04 0.44 -0.75 4.34 4.01 1ac6B1 ALA 85 HB3 -0.38 0.05 -0.14 -0.04 1.41 0.90 1ac6B1 VAL 86 H -0.29 0.48 0.25 -0.55 8.24 8.14 1ac6B1 VAL 86 HA -0.10 0.31 0.90 -0.75 4.13 4.48 1ac6B1 VAL 86 HB -0.24 0.02 0.12 -0.04 2.12 1.98 1ac6B1 VAL 86 HG13 -0.52 -0.01 -0.24 -0.04 0.97 0.16 1ac6B1 VAL 86 HG23 -0.07 -0.01 -0.11 -0.04 0.95 0.72 1ac6B1 TYR 87 H 0.06 0.50 0.31 -0.55 8.29 8.61 1ac6B1 TYR 87 HA -0.03 0.29 1.03 -0.75 4.56 5.10 1ac6B1 TYR 87 HB2 0.05 -0.03 0.17 -0.04 3.06 3.20 1ac6B1 TYR 87 HB3 0.15 0.02 0.02 -0.04 2.98 3.13 1ac6B1 TYR 87 HD2 -0.26 0.08 -0.05 -0.04 7.15 6.87 1ac6B1 TYR 87 HE2 -0.45 0.03 -0.04 -0.04 6.85 6.35 1ac6B1 TYR 88 H 0.33 0.52 0.26 -0.55 8.29 8.85 1ac6B1 TYR 88 HA 0.11 0.11 0.95 -0.75 4.56 4.97 1ac6B1 TYR 88 HB2 0.30 -0.07 -0.12 -0.04 3.06 3.14 1ac6B1 TYR 88 HB3 0.35 0.05 -0.12 -0.04 2.98 3.21 1ac6B1 TYR 88 HD2 0.06 0.03 -0.29 -0.04 7.15 6.90 1ac6B1 TYR 88 HE2 -0.08 0.12 -0.19 -0.04 6.85 6.66 1ac6B1 CYS 89 H -0.14 0.10 0.17 -0.55 8.50 8.08 1ac6B1 CYS 89 HA -1.10 0.35 0.95 -0.75 4.58 4.03 1ac6B1 CYS 89 HB2 -1.29 -0.00 -0.02 -0.04 2.97 1.61 1ac6B1 CYS 89 HB3 -0.38 -0.12 0.07 -0.04 2.97 2.50 1ac6B1 ALA 90 H -0.30 0.63 0.24 -0.55 8.40 8.43 1ac6B1 ALA 90 HA -0.51 0.43 1.02 -0.75 4.34 4.53 1ac6B1 ALA 90 HB3 -0.75 -0.04 -0.20 -0.04 1.41 0.37 1ac6B1 LEU 91 H -0.29 0.32 0.27 -0.55 8.37 8.11 1ac6B1 LEU 91 HA -0.10 0.34 0.84 -0.75 4.35 4.67 1ac6B1 LEU 91 HB2 -0.17 0.01 -0.35 -0.04 1.64 1.09 1ac6B1 LEU 91 HB3 -0.11 -0.02 -0.05 -0.04 1.64 1.41 1ac6B1 LEU 91 HG -0.21 0.05 -0.17 -0.04 1.64 1.27 1ac6B1 LEU 91 HD13 0.04 -0.02 -0.25 -0.04 0.93 0.66 1ac6B1 LEU 91 HD23 -0.03 0.00 -0.39 -0.04 0.89 0.43 1ac6B1 SER 92 H 0.04 0.57 0.22 -0.55 8.46 8.74 1ac6B1 SER 92 HA -0.02 0.36 0.87 -0.75 4.49 4.94 1ac6B1 SER 92 HB2 0.02 -0.01 -0.20 -0.04 3.95 3.72 1ac6B1 SER 92 HB3 0.37 -0.07 0.06 -0.04 3.93 4.26 1ac6B1 GLY 93 H -0.00 0.22 -0.02 -0.55 8.43 8.08 1ac6B1 GLY 93 HA2 0.01 0.12 0.67 -0.51 4.01 4.31 1ac6B1 GLY 93 HA3 0.01 -0.00 0.39 -0.51 4.01 3.90 1ac6B1 GLY 96 H 0.02 0.12 0.09 -0.55 8.43 8.11 1ac6B1 GLY 96 HA2 0.02 0.05 0.35 -0.51 4.01 3.93 1ac6B1 GLY 96 HA3 0.02 -0.01 0.41 -0.51 4.01 3.91 1ac6B1 ASN 97 H 0.03 0.54 0.21 -0.55 8.53 8.76 1ac6B1 ASN 97 HA 0.03 0.02 0.25 -0.75 4.76 4.31 1ac6B1 ASN 97 HB2 0.01 0.21 -0.06 -0.04 2.88 3.00 1ac6B1 ASN 97 HB3 0.01 -0.10 0.13 -0.04 2.79 2.80 1ac6B1 ASN 97 HD21 0.02 0.01 -0.06 -0.04 7.03 6.96 1ac6B1 ASN 97 HD22 0.02 -0.11 -0.35 -0.04 7.74 7.26 1ac6B1 ASN 98 H 0.01 0.08 0.06 -0.55 8.53 8.13 1ac6B1 ASN 98 HA -0.01 -0.01 0.36 -0.75 4.76 4.35 1ac6B1 ASN 98 HB2 -0.01 0.25 0.02 -0.04 2.88 3.10 1ac6B1 ASN 98 HB3 -0.01 -0.01 0.07 -0.04 2.79 2.79 1ac6B1 ASN 98 HD21 -0.00 -0.02 -0.03 -0.04 7.03 6.94 1ac6B1 ASN 98 HD22 -0.01 0.00 -0.02 -0.04 7.74 7.67 1ac6B1 LYS 99 H -0.02 0.23 0.21 -0.55 8.42 8.28 1ac6B1 LYS 99 HA -0.04 -0.00 0.48 -0.75 4.32 4.01 1ac6B1 LYS 99 HB2 -0.02 -0.03 0.12 -0.04 1.87 1.90 1ac6B1 LYS 99 HB3 -0.02 -0.01 0.07 -0.04 1.79 1.78 1ac6B1 LYS 99 HG2 -0.03 0.07 -0.24 -0.04 1.46 1.22 1ac6B1 LYS 99 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.40 1ac6B1 LYS 99 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 1ac6B1 LYS 99 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.57 1ac6B1 LYS 99 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.93 1ac6B1 LYS 99 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.93 1ac6B1 LEU 100 H -0.07 0.14 0.18 -0.55 8.37 8.08 1ac6B1 LEU 100 HA -0.19 0.36 0.89 -0.75 4.35 4.66 1ac6B1 LEU 100 HB2 -0.18 -0.02 0.06 -0.04 1.64 1.46 1ac6B1 LEU 100 HB3 -0.50 -0.03 -0.15 -0.04 1.64 0.92 1ac6B1 LEU 100 HG -0.56 -0.01 -0.23 -0.04 1.64 0.80 1ac6B1 LEU 100 HD13 -0.31 0.03 -0.29 -0.04 0.93 0.32 1ac6B1 LEU 100 HD23 -0.66 -0.01 -0.17 -0.04 0.89 -0.00 1ac6B1 THR 101 H -0.22 0.61 0.33 -0.55 8.28 8.45 1ac6B1 THR 101 HA -0.04 0.14 0.87 -0.75 4.39 4.61 1ac6B1 THR 101 HB -0.09 -0.07 0.04 -0.04 4.32 4.16 1ac6B1 THR 101 HG23 -0.02 0.03 -0.15 -0.04 1.22 1.04 1ac6B1 PHE 102 H 0.11 0.18 0.13 -0.55 8.34 8.21 1ac6B1 PHE 102 HA -0.14 0.24 1.09 -0.75 4.62 5.06 1ac6B1 PHE 102 HB2 -0.20 -0.03 0.06 -0.04 3.15 2.94 1ac6B1 PHE 102 HB3 -0.19 0.26 -0.06 -0.04 3.06 3.02 1ac6B1 PHE 102 HD2 -0.25 0.01 -0.18 -0.04 7.28 6.82 1ac6B1 PHE 102 HE2 -0.44 -0.02 -0.20 -0.04 7.38 6.68 1ac6B1 PHE 102 HZ -1.06 -0.01 -0.19 -0.04 7.32 6.01 1ac6B1 GLY 103 H 0.06 0.45 0.30 -0.55 8.43 8.70 1ac6B1 GLY 103 HA2 0.05 0.26 0.57 -0.51 4.01 4.39 1ac6B1 GLY 103 HA3 0.05 -0.11 0.30 -0.51 4.01 3.74 1ac6B1 ALA 104 H 0.09 0.08 0.17 -0.55 8.40 8.19 1ac6B1 ALA 104 HA 0.14 0.16 0.40 -0.75 4.34 4.28 1ac6B1 ALA 104 HB3 0.07 0.01 0.13 -0.04 1.41 1.57 1ac6B1 GLY 105 H 0.13 -0.12 -0.19 -0.55 8.43 7.71 1ac6B1 GLY 105 HA2 -0.12 0.18 0.34 -0.51 4.01 3.90 1ac6B1 GLY 105 HA3 -0.27 0.15 0.57 -0.51 4.01 3.95 1ac6B1 THR 106 H -0.02 0.31 0.28 -0.55 8.28 8.30 1ac6B1 THR 106 HA 0.04 0.42 1.09 -0.75 4.39 5.19 1ac6B1 THR 106 HB 0.13 -0.12 0.11 -0.04 4.32 4.40 1ac6B1 THR 106 HG23 0.05 0.02 -0.25 -0.04 1.22 1.00 1ac6B1 LYS 107 H 0.02 0.58 0.34 -0.55 8.42 8.80 1ac6B1 LYS 107 HA 0.02 0.12 0.62 -0.75 4.32 4.32 1ac6B1 LYS 107 HB2 0.01 0.02 0.10 -0.04 1.87 1.95 1ac6B1 LYS 107 HB3 0.02 -0.10 0.15 -0.04 1.79 1.81 1ac6B1 LYS 107 HG2 -0.01 -0.00 -0.07 -0.04 1.46 1.35 1ac6B1 LYS 107 HG3 0.01 -0.03 -0.05 -0.04 1.46 1.34 1ac6B1 LYS 107 HD2 0.03 -0.06 -0.33 -0.04 1.69 1.28 1ac6B1 LYS 107 HD3 0.02 0.13 -0.15 -0.04 1.68 1.64 1ac6B1 LYS 107 HE2 0.02 0.02 -0.12 -0.04 2.99 2.88 1ac6B1 LYS 107 HE3 0.01 -0.00 -0.11 -0.04 2.99 2.85 1ac6B1 LEU 108 H 0.13 0.82 0.50 -0.55 8.37 9.28 1ac6B1 LEU 108 HA 0.03 0.25 0.91 -0.75 4.35 4.79 1ac6B1 LEU 108 HB2 0.20 0.05 0.16 -0.04 1.64 2.01 1ac6B1 LEU 108 HB3 0.24 -0.02 0.22 -0.04 1.64 2.03 1ac6B1 LEU 108 HG -0.16 -0.04 -0.07 -0.04 1.64 1.33 1ac6B1 LEU 108 HD13 -0.05 -0.02 -0.15 -0.04 0.93 0.67 1ac6B1 LEU 108 HD23 -0.03 0.01 -0.20 -0.04 0.89 0.63 1ac6B1 THR 109 H 0.02 0.63 0.34 -0.55 8.28 8.72 1ac6B1 THR 109 HA 0.04 0.13 0.96 -0.75 4.39 4.77 1ac6B1 THR 109 HB 0.02 -0.06 0.22 -0.04 4.32 4.46 1ac6B1 THR 109 HG23 0.02 0.01 -0.10 -0.04 1.22 1.11 1ac6B1 ILE 110 H 0.04 0.16 0.08 -0.55 8.25 7.99 1ac6B1 ILE 110 HA 0.01 0.09 0.34 -0.75 4.18 3.86 1ac6B1 ILE 110 HB 0.03 0.01 -0.15 -0.04 1.89 1.74 1ac6B1 ILE 110 HG12 0.07 0.05 -0.21 -0.04 1.49 1.35 1ac6B1 ILE 110 HG13 0.05 0.30 -0.31 -0.04 1.21 1.21 1ac6B1 ILE 110 HG23 0.01 -0.05 -0.53 -0.04 0.93 0.32 1ac6B1 ILE 110 HD13 0.02 -0.01 -0.44 -0.04 0.88 0.40 1ac6B1 LYS 111 H 0.01 0.04 0.06 -0.55 8.42 7.97 1ac6B1 LYS 111 HA 0.01 0.25 0.89 -0.75 4.32 4.72 1ac6B1 LYS 111 HB2 0.01 0.27 0.20 -0.04 1.87 2.31 1ac6B1 LYS 111 HB3 0.00 -0.11 0.04 -0.04 1.79 1.68 1ac6B1 LYS 111 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.41 1ac6B1 LYS 111 HG3 0.01 -0.04 0.08 -0.04 1.46 1.47 1ac6B1 LYS 111 HD2 0.01 -0.03 0.06 -0.04 1.69 1.69 1ac6B1 LYS 111 HD3 0.01 0.17 -0.41 -0.04 1.68 1.41 1ac6B1 LYS 111 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.88 1ac6B1 LYS 111 HE3 0.01 0.04 -0.08 -0.04 2.99 2.91 1ac6B1 PRO 112 HA 0.00 0.12 0.55 -0.51 4.44 4.60 1ac6B1 PRO 112 HB2 0.00 0.05 0.09 -0.04 2.28 2.39 1ac6B1 PRO 112 HB3 0.01 0.02 0.04 -0.04 2.02 2.04 1ac6B1 PRO 112 HG2 0.00 0.05 0.09 -0.04 2.03 2.14 1ac6B1 PRO 112 HG3 0.01 0.07 0.07 -0.04 2.03 2.13 1ac6B1 PRO 112 HD2 0.01 0.14 0.20 -0.04 3.68 3.99 1ac6B1 PRO 112 HD3 0.01 0.19 0.15 -0.04 3.65 3.96