============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 4 0.840 3.945 -12.707 -6.806 -99.200 -91.000 TRP 8 1.040 -3.865 -11.738 -2.594 -99.200 -91.000 TRP6 8 1.020 -3.423 -9.465 -2.134 -99.200 -91.000 PHE 36 1.000 8.264 1.771 -2.805 -99.200 -91.000 TYR 44 0.840 3.194 3.861 -5.013 -99.200 -91.000 HIS 45 0.900 -3.844 8.575 0.761 -99.200 -91.000 HIS 51 0.900 16.522 7.919 10.845 -99.200 -91.000 TYR 66 0.840 0.412 3.746 12.759 -99.200 -91.000 PHE 91 1.000 -0.141 0.690 -0.188 -99.200 -91.000 TYR 92 0.840 -4.436 8.313 -5.704 -99.200 -91.000 TYR 105 0.840 -9.002 5.220 -6.167 -99.200 -91.000 TRP 107 1.040 -10.834 7.851 4.190 -99.200 -91.000 TRP6 107 1.020 -10.730 8.323 6.497 -99.200 -91.000 HIS 119 0.900 -29.311 11.233 2.587 -99.200 -91.000 HIS 124 0.900 -38.197 3.540 0.445 -99.200 -91.000 HIS 125 0.900 -37.666 13.588 2.135 -99.200 -91.000 HIS 126 0.900 -44.593 10.067 0.931 -99.200 -91.000 HIS 127 0.900 -40.617 12.891 6.583 -99.200 -91.000 HIS 128 0.900 -47.106 18.785 2.339 -99.200 -91.000 HIS 129 0.900 -46.141 18.731 10.555 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a2pA16 MET 24 HA 0.03 -0.01 0.15 -0.75 4.52 3.93 2a2pA16 MET 24 HB2 0.02 0.00 0.05 -0.04 2.15 2.18 2a2pA16 MET 24 HB3 0.03 -0.04 -0.04 -0.04 2.03 1.93 2a2pA16 MET 24 HG2 0.02 -0.02 -0.00 -0.04 2.63 2.59 2a2pA16 MET 24 HG3 0.02 -0.02 0.02 -0.04 2.56 2.53 2a2pA16 MET 24 HE3 0.01 -0.01 0.01 -0.04 2.10 2.08 2a2pA16 THR 25 H 0.05 0.27 0.11 -0.55 8.28 8.17 2a2pA16 THR 25 HA 0.04 0.11 0.74 -0.75 4.39 4.52 2a2pA16 THR 25 HB 0.04 0.01 0.05 -0.04 4.32 4.38 2a2pA16 THR 25 HG23 0.11 0.01 0.03 -0.04 1.22 1.32 2a2pA16 ASN 26 H 0.06 0.12 0.10 -0.55 8.53 8.26 2a2pA16 ASN 26 HA 0.05 0.22 0.61 -0.75 4.76 4.89 2a2pA16 ASN 26 HB2 0.04 0.01 0.19 -0.04 2.88 3.07 2a2pA16 ASN 26 HB3 0.03 0.03 0.07 -0.04 2.79 2.89 2a2pA16 ASN 26 HD21 0.03 0.05 0.09 -0.04 7.03 7.16 2a2pA16 ASN 26 HD22 0.03 -0.01 0.03 -0.04 7.74 7.74 2a2pA16 TYR 27 H 0.15 0.20 -0.75 -0.55 8.29 7.33 2a2pA16 TYR 27 HA -0.00 0.15 0.83 -0.75 4.56 4.78 2a2pA16 TYR 27 HB2 -0.02 -0.03 -0.05 -0.04 3.06 2.92 2a2pA16 TYR 27 HB3 -0.01 0.00 -0.03 -0.04 2.98 2.91 2a2pA16 TYR 27 HD2 -0.03 0.02 -0.08 -0.04 7.15 7.01 2a2pA16 TYR 27 HE2 -0.09 0.01 -0.11 -0.04 6.85 6.62 2a2pA16 ARG 28 H -0.61 0.18 0.12 -0.55 8.46 7.61 2a2pA16 ARG 28 HA -0.39 0.22 0.77 -0.75 4.34 4.18 2a2pA16 ARG 28 HB2 -0.09 0.05 -0.21 -0.04 1.90 1.61 2a2pA16 ARG 28 HB3 -0.16 -0.05 0.07 -0.04 1.80 1.61 2a2pA16 ARG 28 HG2 0.03 0.04 0.09 -0.04 1.67 1.79 2a2pA16 ARG 28 HG3 0.04 -0.03 0.00 -0.04 1.67 1.64 2a2pA16 ARG 28 HD2 -0.17 0.18 -0.34 -0.04 3.22 2.85 2a2pA16 ARG 28 HD3 0.10 -0.09 0.01 -0.04 3.22 3.20 2a2pA16 PRO 29 HA -0.42 0.09 0.42 -0.51 4.44 4.03 2a2pA16 PRO 29 HB2 -1.30 -0.01 -0.12 -0.04 2.28 0.80 2a2pA16 PRO 29 HB3 -0.49 0.03 0.03 -0.04 2.02 1.55 2a2pA16 PRO 29 HG2 -0.98 0.13 -0.03 -0.04 2.03 1.11 2a2pA16 PRO 29 HG3 -0.36 0.05 -0.04 -0.04 2.03 1.64 2a2pA16 PRO 29 HD2 -0.44 0.09 0.13 -0.04 3.68 3.42 2a2pA16 PRO 29 HD3 -0.32 0.22 0.17 -0.04 3.65 3.69 2a2pA16 ASP 30 H -0.33 0.19 0.05 -0.55 8.40 7.76 2a2pA16 ASP 30 HA -0.12 0.21 0.76 -0.75 4.63 4.72 2a2pA16 ASP 30 HB2 -0.10 0.04 0.21 -0.04 2.71 2.83 2a2pA16 ASP 30 HB3 -0.05 -0.01 0.16 -0.04 2.70 2.76 2a2pA16 TRP 31 H -0.16 0.53 -0.18 -0.55 7.97 7.62 2a2pA16 TRP 31 HA 0.01 0.09 0.33 -0.75 4.62 4.30 2a2pA16 TRP 31 HB2 -0.01 0.02 0.06 -0.04 3.23 3.26 2a2pA16 TRP 31 HB3 0.00 0.05 0.04 -0.04 3.23 3.28 2a2pA16 TRP 31 HD1 -0.04 0.02 0.01 -0.04 7.22 7.17 2a2pA16 TRP 31 HE1 -0.04 0.04 0.02 -0.04 10.20 10.18 2a2pA16 TRP 31 HE3 0.03 -0.10 -0.06 -0.04 7.59 7.42 2a2pA16 TRP 31 HZ2 0.02 0.09 -0.06 -0.04 7.44 7.46 2a2pA16 TRP 31 HZ3 0.07 0.05 -0.06 -0.04 7.13 7.15 2a2pA16 TRP 31 HH2 0.07 0.08 -0.05 -0.04 7.19 7.25 2a2pA16 ASN 32 H 0.11 0.06 -0.45 -0.55 8.53 7.71 2a2pA16 ASN 32 HA 0.11 0.16 0.56 -0.75 4.76 4.83 2a2pA16 ASN 32 HB2 0.07 0.00 0.06 -0.04 2.88 2.97 2a2pA16 ASN 32 HB3 0.04 -0.02 0.00 -0.04 2.79 2.78 2a2pA16 ASN 32 HD21 0.03 0.01 -0.26 -0.04 7.03 6.76 2a2pA16 ASN 32 HD22 0.03 0.00 -0.03 -0.04 7.74 7.70 2a2pA16 ARG 33 H 0.04 0.22 -0.23 -0.55 8.46 7.94 2a2pA16 ARG 33 HA 0.04 0.20 0.76 -0.75 4.34 4.58 2a2pA16 ARG 33 HB2 -0.02 -0.00 0.13 -0.04 1.90 1.97 2a2pA16 ARG 33 HB3 0.00 0.04 0.10 -0.04 1.80 1.90 2a2pA16 ARG 33 HG2 0.01 -0.12 -0.09 -0.04 1.67 1.43 2a2pA16 ARG 33 HG3 -0.00 -0.03 0.03 -0.04 1.67 1.62 2a2pA16 ARG 33 HD2 0.01 0.04 0.06 -0.04 3.22 3.29 2a2pA16 ARG 33 HD3 0.02 0.11 -0.03 -0.04 3.22 3.27 2a2pA16 LEU 34 H 0.09 0.08 -0.09 -0.55 8.37 7.90 2a2pA16 LEU 34 HA 0.07 0.17 0.70 -0.75 4.35 4.54 2a2pA16 LEU 34 HB2 0.17 -0.09 -0.06 -0.04 1.64 1.63 2a2pA16 LEU 34 HB3 0.15 0.02 -0.02 -0.04 1.64 1.74 2a2pA16 LEU 34 HG -0.20 0.04 -0.24 -0.04 1.64 1.21 2a2pA16 LEU 34 HD13 -0.54 -0.02 -0.13 -0.04 0.93 0.20 2a2pA16 LEU 34 HD23 -0.04 0.02 -0.20 -0.04 0.89 0.63 2a2pA16 ARG 35 H 0.18 0.17 -0.17 -0.55 8.46 8.08 2a2pA16 ARG 35 HA 0.18 -0.04 0.39 -0.75 4.34 4.11 2a2pA16 ARG 35 HB2 0.08 -0.06 0.04 -0.04 1.90 1.91 2a2pA16 ARG 35 HB3 0.13 0.17 0.21 -0.04 1.80 2.27 2a2pA16 ARG 35 HG2 0.09 0.04 -0.21 -0.04 1.67 1.55 2a2pA16 ARG 35 HG3 0.07 -0.02 -0.16 -0.04 1.67 1.52 2a2pA16 ARG 35 HD2 0.05 -0.07 -0.01 -0.04 3.22 3.15 2a2pA16 ARG 35 HD3 0.07 -0.07 0.10 -0.04 3.22 3.28 2a2pA16 GLY 36 H 0.08 0.12 0.14 -0.55 8.43 8.23 2a2pA16 GLY 36 HA2 0.05 -0.03 0.32 -0.51 4.01 3.83 2a2pA16 GLY 36 HA3 0.06 0.16 0.64 -0.51 4.01 4.36 2a2pA16 LEU 37 H 0.14 0.37 -0.33 -0.55 8.37 8.01 2a2pA16 LEU 37 HA 0.11 0.19 0.38 -0.75 4.35 4.27 2a2pA16 LEU 37 HB2 0.16 -0.00 0.09 -0.04 1.64 1.85 2a2pA16 LEU 37 HB3 0.23 0.05 0.12 -0.04 1.64 2.00 2a2pA16 LEU 37 HG 0.22 0.02 -0.24 -0.04 1.64 1.60 2a2pA16 LEU 37 HD13 0.27 -0.02 -0.14 -0.04 0.93 1.00 2a2pA16 LEU 37 HD23 0.36 -0.03 -0.07 -0.04 0.89 1.12 2a2pA16 ALA 38 H 0.06 0.25 0.50 -0.55 8.40 8.67 2a2pA16 ALA 38 HA 0.03 0.27 0.78 -0.75 4.34 4.67 2a2pA16 ALA 38 HB3 0.02 -0.06 0.06 -0.04 1.41 1.39 2a2pA16 ARG 39 H 0.06 0.28 0.23 -0.55 8.46 8.47 2a2pA16 ARG 39 HA -0.08 0.25 0.58 -0.75 4.34 4.34 2a2pA16 ARG 39 HB2 -0.01 0.15 0.22 -0.04 1.90 2.21 2a2pA16 ARG 39 HB3 -0.04 0.16 -0.07 -0.04 1.80 1.80 2a2pA16 ARG 39 HG2 -0.05 -0.37 -0.18 -0.04 1.67 1.03 2a2pA16 ARG 39 HG3 -0.03 -0.05 -0.28 -0.04 1.67 1.27 2a2pA16 ARG 39 HD2 -0.20 0.07 0.03 -0.04 3.22 3.08 2a2pA16 ARG 39 HD3 -0.39 -0.10 -0.06 -0.04 3.22 2.64 2a2pA16 GLY 40 H 0.25 0.77 0.39 -0.55 8.43 9.29 2a2pA16 GLY 40 HA2 0.18 0.17 0.99 -0.51 4.01 4.83 2a2pA16 GLY 40 HA3 0.33 -0.03 0.27 -0.51 4.01 4.08 2a2pA16 ARG 41 H 0.11 0.48 0.32 -0.55 8.46 8.82 2a2pA16 ARG 41 HA 0.09 0.28 0.99 -0.75 4.34 4.95 2a2pA16 ARG 41 HB2 0.11 0.07 0.04 -0.04 1.90 2.08 2a2pA16 ARG 41 HB3 0.12 -0.05 -0.05 -0.04 1.80 1.78 2a2pA16 ARG 41 HG2 0.09 -0.07 -0.06 -0.04 1.67 1.59 2a2pA16 ARG 41 HG3 0.08 0.05 -0.44 -0.04 1.67 1.31 2a2pA16 ARG 41 HD2 0.14 0.04 -0.12 -0.04 3.22 3.24 2a2pA16 ARG 41 HD3 0.18 -0.02 -0.06 -0.04 3.22 3.28 2a2pA16 VAL 42 H 0.06 0.68 0.27 -0.55 8.24 8.70 2a2pA16 VAL 42 HA 0.06 0.21 0.97 -0.75 4.13 4.61 2a2pA16 VAL 42 HB 0.05 0.05 0.12 -0.04 2.12 2.29 2a2pA16 VAL 42 HG13 0.07 -0.02 -0.34 -0.04 0.97 0.64 2a2pA16 VAL 42 HG23 0.15 -0.03 -0.21 -0.04 0.95 0.81 2a2pA16 GLU 43 H 0.03 0.60 0.33 -0.55 8.60 9.02 2a2pA16 GLU 43 HA 0.02 0.10 0.77 -0.75 4.29 4.43 2a2pA16 GLU 43 HB2 0.01 0.03 0.13 -0.04 2.09 2.22 2a2pA16 GLU 43 HB3 0.01 -0.08 -0.04 -0.04 1.99 1.84 2a2pA16 GLU 43 HG2 0.03 -0.00 -0.15 -0.04 2.34 2.18 2a2pA16 GLU 43 HG3 0.04 0.09 -0.11 -0.04 2.34 2.32 2a2pA16 THR 44 H -0.01 0.31 0.12 -0.55 8.28 8.15 2a2pA16 THR 44 HA -0.02 0.03 0.08 -0.75 4.39 3.73 2a2pA16 THR 44 HB 0.01 -0.02 -0.20 -0.04 4.32 4.08 2a2pA16 THR 44 HG23 0.02 0.02 -0.13 -0.04 1.22 1.09 2a2pA16 CYS 45 H -0.05 0.23 0.06 -0.55 8.50 8.20 2a2pA16 CYS 45 HA -0.26 0.34 0.65 -0.75 4.58 4.55 2a2pA16 CYS 45 HB2 -0.09 -0.06 0.16 -0.04 2.97 2.93 2a2pA16 CYS 45 HB3 -0.08 -0.14 0.15 -0.04 2.97 2.87 2a2pA16 GLY 46 H -0.21 0.19 0.20 -0.55 8.43 8.06 2a2pA16 GLY 46 HA2 0.07 0.23 0.81 -0.51 4.01 4.61 2a2pA16 GLY 46 HA3 0.26 0.07 0.27 -0.51 4.01 4.10 2a2pA16 GLY 47 H 0.00 0.12 0.17 -0.55 8.43 8.17 2a2pA16 GLY 47 HA2 0.03 0.09 0.43 -0.51 4.01 4.05 2a2pA16 GLY 47 HA3 0.01 0.06 0.35 -0.51 4.01 3.92 2a2pA16 CYS 48 H -0.01 -0.00 -0.60 -0.55 8.50 7.34 2a2pA16 CYS 48 HA -0.00 0.19 0.86 -0.75 4.58 4.87 2a2pA16 CYS 48 HB2 -0.01 0.02 0.09 -0.04 2.97 3.03 2a2pA16 CYS 48 HB3 -0.01 0.03 0.00 -0.04 2.97 2.95 2a2pA16 GLN 49 H 0.01 0.24 -0.15 -0.55 8.47 8.02 2a2pA16 GLN 49 HA 0.01 0.13 0.33 -0.75 4.36 4.08 2a2pA16 GLN 49 HB2 0.01 0.15 0.10 -0.04 2.15 2.37 2a2pA16 GLN 49 HB3 0.01 -0.07 0.07 -0.04 2.02 1.98 2a2pA16 GLN 49 HG2 0.01 -0.16 -0.12 -0.04 2.40 2.09 2a2pA16 GLN 49 HG3 0.02 0.08 0.04 -0.04 2.39 2.49 2a2pA16 GLN 49 HE21 0.01 0.02 -0.03 -0.04 6.97 6.94 2a2pA16 GLN 49 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 2a2pA16 LEU 50 H 0.01 0.22 0.10 -0.55 8.37 8.16 2a2pA16 LEU 50 HA 0.00 0.18 0.55 -0.75 4.35 4.33 2a2pA16 LEU 50 HB2 0.01 -0.05 0.10 -0.04 1.64 1.66 2a2pA16 LEU 50 HB3 0.01 -0.02 0.14 -0.04 1.64 1.73 2a2pA16 LEU 50 HG 0.02 0.04 0.08 -0.04 1.64 1.73 2a2pA16 LEU 50 HD13 0.02 0.00 -0.11 -0.04 0.93 0.81 2a2pA16 LEU 50 HD23 0.00 0.05 -0.03 -0.04 0.89 0.87 2a2pA16 ASN 51 H 0.00 0.26 -1.00 -0.55 8.53 7.25 2a2pA16 ASN 51 HA 0.01 0.08 0.27 -0.75 4.76 4.36 2a2pA16 ASN 51 HB2 0.01 0.02 0.01 -0.04 2.88 2.87 2a2pA16 ASN 51 HB3 0.00 0.01 0.02 -0.04 2.79 2.79 2a2pA16 ASN 51 HD21 0.00 0.01 -0.05 -0.04 7.03 6.95 2a2pA16 ASN 51 HD22 0.00 0.01 -0.06 -0.04 7.74 7.66 2a2pA16 ARG 52 H -0.00 0.19 -0.18 -0.55 8.46 7.91 2a2pA16 ARG 52 HA -0.00 0.08 0.37 -0.75 4.34 4.02 2a2pA16 ARG 52 HB2 -0.01 0.04 -0.01 -0.04 1.90 1.88 2a2pA16 ARG 52 HB3 -0.00 0.02 0.08 -0.04 1.80 1.86 2a2pA16 ARG 52 HG2 -0.00 0.04 0.05 -0.04 1.67 1.72 2a2pA16 ARG 52 HG3 -0.00 -0.08 -0.06 -0.04 1.67 1.49 2a2pA16 ARG 52 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.14 2a2pA16 ARG 52 HD3 -0.01 0.00 0.00 -0.04 3.22 3.18 2a2pA16 LEU 53 H -0.00 0.18 -0.75 -0.55 8.37 7.25 2a2pA16 LEU 53 HA -0.01 0.20 0.88 -0.75 4.35 4.67 2a2pA16 LEU 53 HB2 -0.00 -0.06 0.22 -0.04 1.64 1.76 2a2pA16 LEU 53 HB3 -0.01 -0.01 0.17 -0.04 1.64 1.74 2a2pA16 LEU 53 HG -0.01 -0.06 -0.06 -0.04 1.64 1.47 2a2pA16 LEU 53 HD13 -0.02 0.01 0.07 -0.04 0.93 0.96 2a2pA16 LEU 53 HD23 -0.01 0.04 -0.22 -0.04 0.89 0.65 2a2pA16 LYS 54 H -0.00 0.36 -0.28 -0.55 8.42 7.95 2a2pA16 LYS 54 HA 0.01 0.07 0.30 -0.75 4.32 3.95 2a2pA16 LYS 54 HB2 0.00 -0.07 0.09 -0.04 1.87 1.85 2a2pA16 LYS 54 HB3 0.01 -0.01 0.02 -0.04 1.79 1.76 2a2pA16 LYS 54 HG2 0.00 0.18 0.11 -0.04 1.46 1.71 2a2pA16 LYS 54 HG3 0.00 -0.02 0.05 -0.04 1.46 1.45 2a2pA16 LYS 54 HD2 0.01 -0.05 0.05 -0.04 1.69 1.65 2a2pA16 LYS 54 HD3 0.01 0.01 0.09 -0.04 1.68 1.74 2a2pA16 LYS 54 HE2 0.00 -0.05 0.02 -0.04 2.99 2.92 2a2pA16 LYS 54 HE3 0.00 0.10 0.03 -0.04 2.99 3.08 2a2pA16 GLU 55 H -0.00 0.08 -0.44 -0.55 8.60 7.69 2a2pA16 GLU 55 HA 0.01 0.03 0.51 -0.75 4.29 4.09 2a2pA16 GLU 55 HB2 -0.02 -0.08 0.19 -0.04 2.09 2.13 2a2pA16 GLU 55 HB3 -0.01 -0.01 0.21 -0.04 1.99 2.13 2a2pA16 GLU 55 HG2 -0.02 -0.08 0.08 -0.04 2.34 2.28 2a2pA16 GLU 55 HG3 -0.03 0.24 0.07 -0.04 2.34 2.58 2a2pA16 VAL 56 H -0.01 0.13 0.06 -0.55 8.24 7.88 2a2pA16 VAL 56 HA 0.02 0.00 0.33 -0.75 4.13 3.73 2a2pA16 VAL 56 HB 0.01 0.02 0.16 -0.04 2.12 2.27 2a2pA16 VAL 56 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 2a2pA16 VAL 56 HG23 -0.03 0.04 0.03 -0.04 0.95 0.96 2a2pA16 LYS 57 H 0.02 0.47 -0.17 -0.55 8.42 8.19 2a2pA16 LYS 57 HA 0.03 -0.01 0.29 -0.75 4.32 3.88 2a2pA16 LYS 57 HB2 0.02 0.07 -0.10 -0.04 1.87 1.81 2a2pA16 LYS 57 HB3 0.02 0.13 -0.08 -0.04 1.79 1.82 2a2pA16 LYS 57 HG2 0.02 0.03 -0.16 -0.04 1.46 1.31 2a2pA16 LYS 57 HG3 0.02 -0.03 -0.01 -0.04 1.46 1.39 2a2pA16 LYS 57 HD2 0.01 -0.07 -0.13 -0.04 1.69 1.46 2a2pA16 LYS 57 HD3 0.01 0.03 -0.45 -0.04 1.68 1.23 2a2pA16 LYS 57 HE2 0.01 0.05 -0.09 -0.04 2.99 2.92 2a2pA16 LYS 57 HE3 0.01 0.02 -0.08 -0.04 2.99 2.90 2a2pA16 ALA 58 H 0.04 0.49 -0.39 -0.55 8.40 8.00 2a2pA16 ALA 58 HA 0.03 -0.02 0.49 -0.75 4.34 4.09 2a2pA16 ALA 58 HB3 0.05 0.01 0.23 -0.04 1.41 1.66 2a2pA16 PHE 59 H 0.17 0.37 0.11 -0.55 8.34 8.43 2a2pA16 PHE 59 HA -0.02 -0.08 0.37 -0.75 4.62 4.14 2a2pA16 PHE 59 HB2 -0.06 -0.10 0.09 -0.04 3.15 3.04 2a2pA16 PHE 59 HB3 -0.06 0.13 0.07 -0.04 3.06 3.16 2a2pA16 PHE 59 HD2 -0.12 -0.00 -0.18 -0.04 7.28 6.94 2a2pA16 PHE 59 HE2 -0.42 0.01 -0.17 -0.04 7.38 6.76 2a2pA16 PHE 59 HZ -0.43 0.05 -0.13 -0.04 7.32 6.76 2a2pA16 VAL 60 H 0.12 0.51 -0.44 -0.55 8.24 7.88 2a2pA16 VAL 60 HA -0.08 0.05 0.38 -0.75 4.13 3.73 2a2pA16 VAL 60 HB 0.04 0.05 -0.03 -0.04 2.12 2.14 2a2pA16 VAL 60 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 2a2pA16 VAL 60 HG23 0.14 -0.06 -0.18 -0.04 0.95 0.81 2a2pA16 THR 61 H -0.00 0.48 -0.05 -0.55 8.28 8.16 2a2pA16 THR 61 HA -0.01 0.15 0.82 -0.75 4.39 4.59 2a2pA16 THR 61 HB 0.00 -0.06 0.21 -0.04 4.32 4.43 2a2pA16 THR 61 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.09 2a2pA16 GLU 62 H -0.01 0.47 0.22 -0.55 8.60 8.73 2a2pA16 GLU 62 HA -0.01 0.13 0.51 -0.75 4.29 4.16 2a2pA16 GLU 62 HB2 0.01 -0.12 0.16 -0.04 2.09 2.10 2a2pA16 GLU 62 HB3 0.01 0.04 0.01 -0.04 1.99 2.01 2a2pA16 GLU 62 HG2 0.00 0.03 -0.01 -0.04 2.34 2.33 2a2pA16 GLU 62 HG3 0.01 0.01 0.12 -0.04 2.34 2.43 2a2pA16 ASP 63 H -0.02 0.12 0.01 -0.55 8.40 7.96 2a2pA16 ASP 63 HA 0.08 0.05 0.31 -0.75 4.63 4.31 2a2pA16 ASP 63 HB2 -0.34 0.10 0.16 -0.04 2.71 2.59 2a2pA16 ASP 63 HB3 0.07 0.04 0.02 -0.04 2.70 2.78 2a2pA16 ILE 64 H -0.28 0.35 -0.41 -0.55 8.25 7.36 2a2pA16 ILE 64 HA -0.31 0.01 0.29 -0.75 4.18 3.42 2a2pA16 ILE 64 HB -0.32 0.12 0.13 -0.04 1.89 1.79 2a2pA16 ILE 64 HG12 -0.08 0.12 -0.26 -0.04 1.49 1.23 2a2pA16 ILE 64 HG13 -0.31 -0.07 -0.11 -0.04 1.21 0.68 2a2pA16 ILE 64 HG23 -0.06 0.01 -0.23 -0.04 0.93 0.60 2a2pA16 ILE 64 HD13 -0.05 -0.05 -0.13 -0.04 0.88 0.60 2a2pA16 GLN 65 H -0.04 0.42 -0.51 -0.55 8.47 7.80 2a2pA16 GLN 65 HA 0.00 0.15 0.66 -0.75 4.36 4.41 2a2pA16 GLN 65 HB2 -0.00 -0.10 0.13 -0.04 2.15 2.14 2a2pA16 GLN 65 HB3 -0.01 0.12 0.12 -0.04 2.02 2.20 2a2pA16 GLN 65 HG2 0.00 0.30 0.01 -0.04 2.40 2.67 2a2pA16 GLN 65 HG3 0.01 -0.10 -0.31 -0.04 2.39 1.94 2a2pA16 GLN 65 HE21 -0.01 0.16 0.25 -0.04 6.97 7.33 2a2pA16 GLN 65 HE22 -0.00 -0.14 0.02 -0.04 7.69 7.53 2a2pA16 LEU 66 H 0.04 0.31 -0.25 -0.55 8.37 7.93 2a2pA16 LEU 66 HA 0.03 0.09 0.62 -0.75 4.35 4.34 2a2pA16 LEU 66 HB2 0.02 0.05 0.04 -0.04 1.64 1.70 2a2pA16 LEU 66 HB3 -0.04 0.01 0.00 -0.04 1.64 1.58 2a2pA16 LEU 66 HG 0.02 0.19 -0.13 -0.04 1.64 1.67 2a2pA16 LEU 66 HD13 0.01 -0.04 -0.16 -0.04 0.93 0.71 2a2pA16 LEU 66 HD23 0.01 -0.00 -0.36 -0.04 0.89 0.49 2a2pA16 TYR 67 H 0.19 0.34 -0.05 -0.55 8.29 8.22 2a2pA16 TYR 67 HA 0.15 0.35 0.90 -0.75 4.56 5.20 2a2pA16 TYR 67 HB2 -0.06 0.02 0.11 -0.04 3.06 3.10 2a2pA16 TYR 67 HB3 0.18 0.02 -0.02 -0.04 2.98 3.12 2a2pA16 TYR 67 HD2 0.07 0.14 -0.07 -0.04 7.15 7.24 2a2pA16 TYR 67 HE2 0.07 -0.07 -0.16 -0.04 6.85 6.65 2a2pA16 HIS 68 H 0.34 0.43 0.23 -0.55 8.41 8.87 2a2pA16 HIS 68 HA 0.09 0.03 0.36 -0.75 4.63 4.36 2a2pA16 HIS 68 HB2 0.15 -0.02 0.05 -0.04 3.26 3.40 2a2pA16 HIS 68 HB3 0.12 -0.03 0.02 -0.04 3.20 3.26 2a2pA16 HIS 68 HD2 -0.05 0.39 -0.17 -0.04 6.97 7.09 2a2pA16 HIS 68 HE1 -0.19 -0.09 0.07 -0.04 7.75 7.51 2a2pA16 ASN 69 H -0.53 0.12 0.17 -0.55 8.53 7.75 2a2pA16 ASN 69 HA -0.11 -0.04 0.38 -0.75 4.76 4.23 2a2pA16 ASN 69 HB2 -0.09 0.20 -0.16 -0.04 2.88 2.80 2a2pA16 ASN 69 HB3 -0.12 -0.23 0.41 -0.04 2.79 2.80 2a2pA16 ASN 69 HD21 -0.07 0.11 0.17 -0.04 7.03 7.20 2a2pA16 ASN 69 HD22 0.07 0.02 0.02 -0.04 7.74 7.80 2a2pA16 LEU 70 H 0.10 0.25 -0.48 -0.55 8.37 7.69 2a2pA16 LEU 70 HA 0.23 0.40 1.06 -0.75 4.35 5.28 2a2pA16 LEU 70 HB2 0.50 -0.01 -0.18 -0.04 1.64 1.90 2a2pA16 LEU 70 HB3 0.21 0.27 0.14 -0.04 1.64 2.22 2a2pA16 LEU 70 HG -0.02 -0.01 -0.22 -0.04 1.64 1.34 2a2pA16 LEU 70 HD13 0.04 0.02 -0.19 -0.04 0.93 0.76 2a2pA16 LEU 70 HD23 -0.30 -0.04 -0.10 -0.04 0.89 0.40 2a2pA16 VAL 71 H 0.08 0.30 0.23 -0.55 8.24 8.30 2a2pA16 VAL 71 HA 0.02 0.26 0.93 -0.75 4.13 4.58 2a2pA16 VAL 71 HB 0.04 0.04 0.07 -0.04 2.12 2.24 2a2pA16 VAL 71 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 2a2pA16 VAL 71 HG23 0.09 -0.02 -0.03 -0.04 0.95 0.95 2a2pA16 MET 72 H 0.01 0.16 0.19 -0.55 8.47 8.29 2a2pA16 MET 72 HA 0.03 0.10 0.85 -0.75 4.52 4.74 2a2pA16 MET 72 HB2 -0.01 0.13 0.11 -0.04 2.15 2.34 2a2pA16 MET 72 HB3 0.01 -0.04 0.12 -0.04 2.03 2.08 2a2pA16 MET 72 HG2 0.03 -0.01 0.07 -0.04 2.63 2.68 2a2pA16 MET 72 HG3 0.02 0.05 -0.02 -0.04 2.56 2.56 2a2pA16 MET 72 HE3 0.10 0.02 -0.20 -0.04 2.10 1.98 2a2pA16 LYS 73 H 0.04 0.54 0.36 -0.55 8.42 8.81 2a2pA16 LYS 73 HA 0.06 0.16 0.93 -0.75 4.32 4.72 2a2pA16 LYS 73 HB2 0.06 0.03 -0.20 -0.04 1.87 1.71 2a2pA16 LYS 73 HB3 0.04 0.02 -0.00 -0.04 1.79 1.81 2a2pA16 LYS 73 HG2 0.04 -0.02 -0.13 -0.04 1.46 1.31 2a2pA16 LYS 73 HG3 0.04 -0.07 -0.31 -0.04 1.46 1.07 2a2pA16 LYS 73 HD2 0.06 -0.17 0.12 -0.04 1.69 1.66 2a2pA16 LYS 73 HD3 0.04 0.05 -0.02 -0.04 1.68 1.72 2a2pA16 LYS 73 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.89 2a2pA16 LYS 73 HE3 0.04 0.05 -0.13 -0.04 2.99 2.90 2a2pA16 HIS 74 H 0.12 0.19 0.09 -0.55 8.41 8.26 2a2pA16 HIS 74 HA 0.01 0.42 1.02 -0.75 4.63 5.33 2a2pA16 HIS 74 HB2 0.00 0.03 -0.09 -0.04 3.26 3.17 2a2pA16 HIS 74 HB3 0.00 -0.03 0.15 -0.04 3.20 3.28 2a2pA16 HIS 74 HD2 0.00 0.05 -0.13 -0.04 6.97 6.85 2a2pA16 HIS 74 HE1 0.00 -0.03 -0.07 -0.04 7.75 7.60 2a2pA16 LEU 75 H -0.16 0.54 0.10 -0.55 8.37 8.30 2a2pA16 LEU 75 HA -0.03 0.23 0.79 -0.75 4.35 4.60 2a2pA16 LEU 75 HB2 -0.07 -0.08 -0.15 -0.04 1.64 1.31 2a2pA16 LEU 75 HB3 -0.04 -0.02 -0.07 -0.04 1.64 1.47 2a2pA16 LEU 75 HG -0.01 -0.04 -0.22 -0.04 1.64 1.33 2a2pA16 LEU 75 HD13 -0.01 0.00 -0.11 -0.04 0.93 0.78 2a2pA16 LEU 75 HD23 0.00 0.04 -0.05 -0.04 0.89 0.84 2a2pA16 PRO 76 HA -0.02 0.07 0.37 -0.51 4.44 4.34 2a2pA16 PRO 76 HB2 -0.02 -0.04 0.10 -0.04 2.28 2.28 2a2pA16 PRO 76 HB3 -0.00 0.05 0.08 -0.04 2.02 2.11 2a2pA16 PRO 76 HG2 -0.00 0.06 0.08 -0.04 2.03 2.12 2a2pA16 PRO 76 HG3 0.01 0.08 0.10 -0.04 2.03 2.17 2a2pA16 PRO 76 HD2 -0.02 0.08 0.15 -0.04 3.68 3.85 2a2pA16 PRO 76 HD3 0.01 0.22 0.21 -0.04 3.65 4.04 2a2pA16 GLY 77 H -0.04 0.13 -0.24 -0.55 8.43 7.74 2a2pA16 GLY 77 HA2 -0.06 0.11 0.68 -0.51 4.01 4.23 2a2pA16 GLY 77 HA3 -0.03 0.03 0.32 -0.51 4.01 3.82 2a2pA16 ALA 78 H -0.07 0.18 -0.13 -0.55 8.40 7.83 2a2pA16 ALA 78 HA -0.03 0.24 0.85 -0.75 4.34 4.66 2a2pA16 ALA 78 HB3 -0.03 0.00 -0.14 -0.04 1.41 1.20 2a2pA16 ASP 79 H -0.02 0.15 0.09 -0.55 8.40 8.08 2a2pA16 ASP 79 HA -0.02 0.20 0.85 -0.75 4.63 4.91 2a2pA16 ASP 79 HB2 -0.02 -0.01 0.02 -0.04 2.71 2.66 2a2pA16 ASP 79 HB3 -0.02 0.02 0.01 -0.04 2.70 2.68 2a2pA16 PRO 80 HA 0.01 0.41 0.55 -0.51 4.44 4.90 2a2pA16 PRO 80 HB2 0.01 -0.04 0.11 -0.04 2.28 2.31 2a2pA16 PRO 80 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 2a2pA16 PRO 80 HG2 -0.01 -0.12 0.18 -0.04 2.03 2.04 2a2pA16 PRO 80 HG3 -0.00 0.04 0.11 -0.04 2.03 2.13 2a2pA16 PRO 80 HD2 -0.01 0.06 0.22 -0.04 3.68 3.90 2a2pA16 PRO 80 HD3 -0.01 0.18 0.24 -0.04 3.65 4.02 2a2pA16 GLU 81 H 0.00 0.74 0.52 -0.55 8.60 9.32 2a2pA16 GLU 81 HA -0.02 -0.03 1.06 -0.75 4.29 4.55 2a2pA16 GLU 81 HB2 -0.00 0.03 -0.01 -0.04 2.09 2.07 2a2pA16 GLU 81 HB3 -0.01 0.06 -0.27 -0.04 1.99 1.72 2a2pA16 GLU 81 HG2 -0.02 -0.14 -0.20 -0.04 2.34 1.93 2a2pA16 GLU 81 HG3 -0.01 -0.03 -0.66 -0.04 2.34 1.59 2a2pA16 LEU 82 H -0.03 0.55 0.31 -0.55 8.37 8.66 2a2pA16 LEU 82 HA 0.04 0.11 0.61 -0.75 4.35 4.35 2a2pA16 LEU 82 HB2 -0.05 -0.01 0.04 -0.04 1.64 1.58 2a2pA16 LEU 82 HB3 -0.04 -0.03 0.11 -0.04 1.64 1.63 2a2pA16 LEU 82 HG 0.01 -0.02 -0.20 -0.04 1.64 1.39 2a2pA16 LEU 82 HD13 0.05 0.02 -0.19 -0.04 0.93 0.76 2a2pA16 LEU 82 HD23 -0.11 0.01 -0.10 -0.04 0.89 0.65 2a2pA16 VAL 83 H 0.06 0.28 0.17 -0.55 8.24 8.19 2a2pA16 VAL 83 HA 0.04 0.27 1.09 -0.75 4.13 4.78 2a2pA16 VAL 83 HB 0.08 -0.03 0.34 -0.04 2.12 2.46 2a2pA16 VAL 83 HG13 0.06 -0.00 -0.10 -0.04 0.97 0.89 2a2pA16 VAL 83 HG23 0.04 -0.01 -0.23 -0.04 0.95 0.71 2a2pA16 LEU 84 H 0.05 0.43 0.17 -0.55 8.37 8.47 2a2pA16 LEU 84 HA 0.15 0.17 0.79 -0.75 4.35 4.70 2a2pA16 LEU 84 HB2 0.08 -0.03 0.29 -0.04 1.64 1.93 2a2pA16 LEU 84 HB3 0.14 0.10 0.13 -0.04 1.64 1.97 2a2pA16 LEU 84 HG 0.04 -0.09 -0.01 -0.04 1.64 1.54 2a2pA16 LEU 84 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.85 2a2pA16 LEU 84 HD23 0.12 0.00 -0.09 -0.04 0.89 0.88 2a2pA16 LEU 85 H 0.10 0.33 0.34 -0.55 8.37 8.60 2a2pA16 LEU 85 HA 0.07 -0.04 0.28 -0.75 4.35 3.90 2a2pA16 LEU 85 HB2 0.01 0.04 -0.18 -0.04 1.64 1.47 2a2pA16 LEU 85 HB3 0.05 -0.28 -0.41 -0.04 1.64 0.96 2a2pA16 LEU 85 HG 0.09 -0.01 -0.23 -0.04 1.64 1.45 2a2pA16 LEU 85 HD13 0.10 0.01 -0.06 -0.04 0.93 0.93 2a2pA16 LEU 85 HD23 0.16 -0.03 -0.21 -0.04 0.89 0.77 2a2pA16 SER 86 H 0.04 0.01 -0.30 -0.55 8.46 7.67 2a2pA16 SER 86 HA 0.04 0.20 0.99 -0.75 4.49 4.97 2a2pA16 SER 86 HB2 0.05 0.15 -0.07 -0.04 3.95 4.03 2a2pA16 SER 86 HB3 0.04 -0.10 0.20 -0.04 3.93 4.04 2a2pA16 ARG 87 H -0.01 0.18 -0.13 -0.55 8.46 7.96 2a2pA16 ARG 87 HA -0.06 0.14 0.30 -0.75 4.34 3.97 2a2pA16 ARG 87 HB2 0.01 0.05 -0.32 -0.04 1.90 1.60 2a2pA16 ARG 87 HB3 0.01 0.02 0.07 -0.04 1.80 1.86 2a2pA16 ARG 87 HG2 0.04 0.04 -0.00 -0.04 1.67 1.71 2a2pA16 ARG 87 HG3 0.02 0.03 -0.00 -0.04 1.67 1.68 2a2pA16 ARG 87 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 2a2pA16 ARG 87 HD3 0.02 0.09 -0.03 -0.04 3.22 3.27 2a2pA16 ASN 88 H 0.01 0.54 0.50 -0.55 8.53 9.03 2a2pA16 ASN 88 HA 0.08 0.11 0.41 -0.75 4.76 4.61 2a2pA16 ASN 88 HB2 0.05 0.01 0.18 -0.04 2.88 3.08 2a2pA16 ASN 88 HB3 0.07 0.00 0.14 -0.04 2.79 2.96 2a2pA16 ASN 88 HD21 0.05 0.01 0.05 -0.04 7.03 7.10 2a2pA16 ASN 88 HD22 0.06 -0.02 0.03 -0.04 7.74 7.78 2a2pA16 TYR 89 H -0.17 0.34 -1.35 -0.55 8.29 6.57 2a2pA16 TYR 89 HA 0.05 0.00 0.10 -0.75 4.56 3.96 2a2pA16 TYR 89 HB2 0.03 0.25 -0.10 -0.04 3.06 3.20 2a2pA16 TYR 89 HB3 0.03 -0.06 0.16 -0.04 2.98 3.07 2a2pA16 TYR 89 HD2 0.03 -0.02 -0.17 -0.04 7.15 6.95 2a2pA16 TYR 89 HE2 0.03 -0.01 -0.05 -0.04 6.85 6.78 2a2pA16 GLN 90 H 0.07 0.08 -0.67 -0.55 8.47 7.40 2a2pA16 GLN 90 HA 0.08 0.19 0.51 -0.75 4.36 4.39 2a2pA16 GLN 90 HB2 0.05 -0.04 0.17 -0.04 2.15 2.29 2a2pA16 GLN 90 HB3 0.05 0.07 0.04 -0.04 2.02 2.14 2a2pA16 GLN 90 HG2 0.06 -0.10 -0.19 -0.04 2.40 2.14 2a2pA16 GLN 90 HG3 0.05 0.02 0.04 -0.04 2.39 2.45 2a2pA16 GLN 90 HE21 0.07 -0.06 -0.07 -0.04 6.97 6.87 2a2pA16 GLN 90 HE22 0.11 0.28 -0.36 -0.04 7.69 7.68 2a2pA16 GLU 91 H 0.09 0.55 -0.11 -0.55 8.60 8.58 2a2pA16 GLU 91 HA 0.07 -0.08 0.13 -0.75 4.29 3.65 2a2pA16 GLU 91 HB2 0.05 -0.00 -0.16 -0.04 2.09 1.94 2a2pA16 GLU 91 HB3 0.07 0.01 -0.00 -0.04 1.99 2.03 2a2pA16 GLU 91 HG2 0.06 0.06 0.09 -0.04 2.34 2.51 2a2pA16 GLU 91 HG3 0.04 0.03 0.02 -0.04 2.34 2.40 2a2pA16 LEU 92 H 0.06 0.31 0.24 -0.55 8.37 8.43 2a2pA16 LEU 92 HA 0.04 0.10 0.74 -0.75 4.35 4.47 2a2pA16 LEU 92 HB2 0.07 0.11 0.16 -0.04 1.64 1.93 2a2pA16 LEU 92 HB3 0.06 0.04 0.04 -0.04 1.64 1.74 2a2pA16 LEU 92 HG 0.06 -0.13 -0.08 -0.04 1.64 1.45 2a2pA16 LEU 92 HD13 0.08 0.07 -0.39 -0.04 0.93 0.65 2a2pA16 LEU 92 HD23 0.05 0.01 -0.07 -0.04 0.89 0.84 2a2pA16 GLU 93 H 0.05 0.24 0.14 -0.55 8.60 8.48 2a2pA16 GLU 93 HA 0.02 0.10 0.61 -0.75 4.29 4.26 2a2pA16 GLU 93 HB2 0.02 0.32 -0.16 -0.04 2.09 2.22 2a2pA16 GLU 93 HB3 0.02 -0.06 -0.02 -0.04 1.99 1.88 2a2pA16 GLU 93 HG2 -0.02 -0.07 -0.11 -0.04 2.34 2.11 2a2pA16 GLU 93 HG3 -0.01 -0.04 -0.21 -0.04 2.34 2.04 2a2pA16 ARG 94 H 0.01 0.24 0.14 -0.55 8.46 8.29 2a2pA16 ARG 94 HA 0.01 0.34 1.06 -0.75 4.34 4.99 2a2pA16 ARG 94 HB2 0.01 -0.05 0.05 -0.04 1.90 1.87 2a2pA16 ARG 94 HB3 0.00 -0.01 -0.05 -0.04 1.80 1.71 2a2pA16 ARG 94 HG2 0.03 0.10 0.07 -0.04 1.67 1.83 2a2pA16 ARG 94 HG3 0.03 -0.07 -0.42 -0.04 1.67 1.16 2a2pA16 ARG 94 HD2 0.03 -0.01 -0.10 -0.04 3.22 3.10 2a2pA16 ARG 94 HD3 0.02 -0.02 -0.10 -0.04 3.22 3.08 2a2pA16 ILE 95 H -0.02 0.45 0.24 -0.55 8.25 8.37 2a2pA16 ILE 95 HA -0.03 0.22 0.95 -0.75 4.18 4.56 2a2pA16 ILE 95 HB -0.06 -0.05 0.03 -0.04 1.89 1.77 2a2pA16 ILE 95 HG12 -0.04 0.02 -0.02 -0.04 1.49 1.41 2a2pA16 ILE 95 HG13 -0.03 0.02 -0.62 -0.04 1.21 0.53 2a2pA16 ILE 95 HG23 -0.07 0.04 -0.07 -0.04 0.93 0.79 2a2pA16 ILE 95 HD13 -0.05 -0.01 -0.11 -0.04 0.88 0.67 2a2pA16 PRO 96 HA -0.04 0.10 0.57 -0.51 4.44 4.56 2a2pA16 PRO 96 HB2 -0.04 -0.08 -0.02 -0.04 2.28 2.09 2a2pA16 PRO 96 HB3 -0.03 0.07 0.06 -0.04 2.02 2.08 2a2pA16 PRO 96 HG2 -0.04 0.02 0.08 -0.04 2.03 2.05 2a2pA16 PRO 96 HG3 -0.03 0.08 0.07 -0.04 2.03 2.11 2a2pA16 PRO 96 HD2 -0.05 0.10 0.23 -0.04 3.68 3.93 2a2pA16 PRO 96 HD3 -0.03 0.22 0.21 -0.04 3.65 4.01 2a2pA16 LEU 97 H -0.05 0.61 0.46 -0.55 8.37 8.84 2a2pA16 LEU 97 HA -0.13 0.14 0.85 -0.75 4.35 4.46 2a2pA16 LEU 97 HB2 -0.06 0.06 0.02 -0.04 1.64 1.62 2a2pA16 LEU 97 HB3 -0.19 -0.05 0.08 -0.04 1.64 1.44 2a2pA16 LEU 97 HG -0.05 0.05 0.10 -0.04 1.64 1.69 2a2pA16 LEU 97 HD13 0.01 0.00 -0.26 -0.04 0.93 0.65 2a2pA16 LEU 97 HD23 -0.17 0.01 -0.11 -0.04 0.89 0.58 2a2pA16 SER 98 H -0.05 0.10 0.07 -0.55 8.46 8.04 2a2pA16 SER 98 HA -0.04 0.07 0.46 -0.75 4.49 4.23 2a2pA16 SER 98 HB2 -0.02 0.01 0.15 -0.04 3.95 4.05 2a2pA16 SER 98 HB3 -0.03 -0.01 0.07 -0.04 3.93 3.92 2a2pA16 GLN 99 H -0.07 -0.05 -1.01 -0.55 8.47 6.80 2a2pA16 GLN 99 HA -0.05 0.20 0.86 -0.75 4.36 4.62 2a2pA16 GLN 99 HB2 -0.08 0.00 0.00 -0.04 2.15 2.04 2a2pA16 GLN 99 HB3 -0.06 0.01 -0.01 -0.04 2.02 1.92 2a2pA16 GLN 99 HG2 -0.04 0.04 -0.22 -0.04 2.40 2.14 2a2pA16 GLN 99 HG3 -0.05 -0.08 -0.21 -0.04 2.39 2.00 2a2pA16 GLN 99 HE21 -0.04 0.01 -0.04 -0.04 6.97 6.86 2a2pA16 GLN 99 HE22 -0.04 0.01 -0.02 -0.04 7.69 7.60 2a2pA16 MET 100 H -0.10 0.03 0.01 -0.55 8.47 7.87 2a2pA16 MET 100 HA -0.08 0.15 0.64 -0.75 4.52 4.47 2a2pA16 MET 100 HB2 -0.15 0.05 0.03 -0.04 2.15 2.04 2a2pA16 MET 100 HB3 -0.13 -0.14 0.10 -0.04 2.03 1.83 2a2pA16 MET 100 HG2 -0.11 -0.05 -0.06 -0.04 2.63 2.37 2a2pA16 MET 100 HG3 -0.15 0.06 -0.04 -0.04 2.56 2.39 2a2pA16 MET 100 HE3 -0.17 0.01 -0.05 -0.04 2.10 1.86 2a2pA16 THR 101 H -0.08 0.09 0.19 -0.55 8.28 7.92 2a2pA16 THR 101 HA -0.05 0.23 0.83 -0.75 4.39 4.65 2a2pA16 THR 101 HB -0.04 0.16 0.07 -0.04 4.32 4.48 2a2pA16 THR 101 HG23 -0.04 -0.04 0.07 -0.04 1.22 1.16 2a2pA16 ARG 102 H -0.02 0.15 0.14 -0.55 8.46 8.18 2a2pA16 ARG 102 HA -0.04 0.12 0.27 -0.75 4.34 3.93 2a2pA16 ARG 102 HB2 0.05 0.13 0.18 -0.04 1.90 2.22 2a2pA16 ARG 102 HB3 0.02 -0.03 0.15 -0.04 1.80 1.90 2a2pA16 ARG 102 HG2 0.08 0.05 -0.31 -0.04 1.67 1.44 2a2pA16 ARG 102 HG3 0.16 -0.00 0.02 -0.04 1.67 1.81 2a2pA16 ARG 102 HD2 0.07 -0.04 0.01 -0.04 3.22 3.23 2a2pA16 ARG 102 HD3 0.05 0.01 0.00 -0.04 3.22 3.23 2a2pA16 ASP 103 H -0.02 0.04 -0.27 -0.55 8.40 7.61 2a2pA16 ASP 103 HA 0.01 0.15 0.39 -0.75 4.63 4.43 2a2pA16 ASP 103 HB2 0.00 0.03 0.07 -0.04 2.71 2.77 2a2pA16 ASP 103 HB3 -0.02 -0.06 0.05 -0.04 2.70 2.62 2a2pA16 GLU 104 H -0.06 0.05 -0.16 -0.55 8.60 7.88 2a2pA16 GLU 104 HA -0.06 0.14 0.51 -0.75 4.29 4.11 2a2pA16 GLU 104 HB2 -0.10 -0.14 0.21 -0.04 2.09 2.02 2a2pA16 GLU 104 HB3 -0.11 0.07 0.03 -0.04 1.99 1.94 2a2pA16 GLU 104 HG2 -0.06 0.09 0.03 -0.04 2.34 2.35 2a2pA16 GLU 104 HG3 -0.06 -0.08 0.06 -0.04 2.34 2.23 2a2pA16 ILE 105 H -0.17 0.72 -0.07 -0.55 8.25 8.19 2a2pA16 ILE 105 HA -0.29 0.04 0.35 -0.75 4.18 3.53 2a2pA16 ILE 105 HB -0.58 0.06 -0.06 -0.04 1.89 1.27 2a2pA16 ILE 105 HG12 -0.28 -0.03 -0.06 -0.04 1.49 1.08 2a2pA16 ILE 105 HG13 -0.22 0.11 -0.28 -0.04 1.21 0.78 2a2pA16 ILE 105 HG23 -1.05 0.00 -0.07 -0.04 0.93 -0.23 2a2pA16 ILE 105 HD13 -0.24 0.07 -0.19 -0.04 0.88 0.47 2a2pA16 ASN 106 H -0.12 0.29 -0.55 -0.55 8.53 7.60 2a2pA16 ASN 106 HA -0.06 0.07 0.41 -0.75 4.76 4.42 2a2pA16 ASN 106 HB2 0.05 0.11 0.13 -0.04 2.88 3.14 2a2pA16 ASN 106 HB3 0.18 0.00 -0.05 -0.04 2.79 2.88 2a2pA16 ASN 106 HD21 0.11 -0.05 -0.10 -0.04 7.03 6.95 2a2pA16 ASN 106 HD22 0.20 -0.12 -0.06 -0.04 7.74 7.72 2a2pA16 ALA 107 H -0.04 0.25 -0.27 -0.55 8.40 7.79 2a2pA16 ALA 107 HA 0.05 0.06 0.37 -0.75 4.34 4.07 2a2pA16 ALA 107 HB3 -0.01 0.06 0.12 -0.04 1.41 1.54 2a2pA16 LEU 108 H -0.07 0.34 -0.23 -0.55 8.37 7.86 2a2pA16 LEU 108 HA 0.04 0.06 0.36 -0.75 4.35 4.05 2a2pA16 LEU 108 HB2 -0.08 -0.02 0.05 -0.04 1.64 1.55 2a2pA16 LEU 108 HB3 -0.14 0.12 0.09 -0.04 1.64 1.66 2a2pA16 LEU 108 HG -0.07 0.04 -0.35 -0.04 1.64 1.22 2a2pA16 LEU 108 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 2a2pA16 LEU 108 HD23 -0.12 -0.01 -0.07 -0.04 0.89 0.65 2a2pA16 VAL 109 H -0.12 0.35 -0.19 -0.55 8.24 7.74 2a2pA16 VAL 109 HA -0.20 0.01 0.30 -0.75 4.13 3.49 2a2pA16 VAL 109 HB 0.01 0.08 -0.06 -0.04 2.12 2.10 2a2pA16 VAL 109 HG13 -0.83 -0.00 -0.04 -0.04 0.97 0.06 2a2pA16 VAL 109 HG23 -0.24 -0.02 0.09 -0.04 0.95 0.74 2a2pA16 GLN 110 H 0.13 0.45 -0.38 -0.55 8.47 8.13 2a2pA16 GLN 110 HA 0.24 0.07 0.39 -0.75 4.36 4.31 2a2pA16 GLN 110 HB2 0.12 0.11 0.09 -0.04 2.15 2.42 2a2pA16 GLN 110 HB3 0.11 -0.02 -0.03 -0.04 2.02 2.04 2a2pA16 GLN 110 HG2 0.15 -0.00 -0.09 -0.04 2.40 2.42 2a2pA16 GLN 110 HG3 0.28 0.15 0.00 -0.04 2.39 2.78 2a2pA16 GLN 110 HE21 0.25 -0.01 -0.12 -0.04 6.97 7.06 2a2pA16 GLN 110 HE22 0.08 -0.07 -0.10 -0.04 7.69 7.56 2a2pA16 GLU 111 H 0.13 0.41 -0.18 -0.55 8.60 8.41 2a2pA16 GLU 111 HA 0.17 -0.01 0.35 -0.75 4.29 4.05 2a2pA16 GLU 111 HB2 0.13 0.04 0.12 -0.04 2.09 2.34 2a2pA16 GLU 111 HB3 0.16 0.11 0.16 -0.04 1.99 2.37 2a2pA16 GLU 111 HG2 0.32 -0.02 -0.12 -0.04 2.34 2.47 2a2pA16 GLU 111 HG3 0.22 0.01 0.06 -0.04 2.34 2.58 2a2pA16 LEU 112 H 0.25 0.39 -0.37 -0.55 8.37 8.09 2a2pA16 LEU 112 HA 0.65 -0.02 0.43 -0.75 4.35 4.66 2a2pA16 LEU 112 HB2 0.53 0.04 0.10 -0.04 1.64 2.27 2a2pA16 LEU 112 HB3 0.47 -0.01 -0.03 -0.04 1.64 2.02 2a2pA16 LEU 112 HG 0.16 0.30 -0.03 -0.04 1.64 2.03 2a2pA16 LEU 112 HD13 0.11 -0.03 -0.09 -0.04 0.93 0.88 2a2pA16 LEU 112 HD23 0.17 -0.03 -0.10 -0.04 0.89 0.88 2a2pA16 GLY 113 H 0.37 0.15 0.02 -0.55 8.43 8.43 2a2pA16 GLY 113 HA2 0.19 0.07 0.26 -0.51 4.01 4.01 2a2pA16 GLY 113 HA3 0.18 0.12 0.78 -0.51 4.01 4.58 2a2pA16 PHE 114 H 0.59 0.11 0.19 -0.55 8.34 8.68 2a2pA16 PHE 114 HA 0.21 0.11 0.27 -0.75 4.62 4.46 2a2pA16 PHE 114 HB2 0.32 0.00 -0.11 -0.04 3.15 3.32 2a2pA16 PHE 114 HB3 0.39 0.03 -0.01 -0.04 3.06 3.44 2a2pA16 PHE 114 HD2 0.24 0.06 -0.04 -0.04 7.28 7.50 2a2pA16 PHE 114 HE2 0.13 0.04 -0.20 -0.04 7.38 7.30 2a2pA16 PHE 114 HZ 0.10 -0.12 -0.25 -0.04 7.32 7.01 2a2pA16 TYR 115 H 0.38 0.24 0.13 -0.55 8.29 8.48 2a2pA16 TYR 115 HA -0.12 0.18 0.90 -0.75 4.56 4.77 2a2pA16 TYR 115 HB2 -0.08 0.06 -0.04 -0.04 3.06 2.96 2a2pA16 TYR 115 HB3 0.03 -0.01 0.06 -0.04 2.98 3.02 2a2pA16 TYR 115 HD2 -0.36 -0.00 -0.17 -0.04 7.15 6.58 2a2pA16 TYR 115 HE2 -0.12 -0.04 -0.10 -0.04 6.85 6.54 2a2pA16 ARG 116 H -1.03 0.19 0.14 -0.55 8.46 7.21 2a2pA16 ARG 116 HA -0.41 0.36 0.91 -0.75 4.34 4.45 2a2pA16 ARG 116 HB2 -0.84 -0.02 -0.19 -0.04 1.90 0.81 2a2pA16 ARG 116 HB3 -0.45 -0.05 0.05 -0.04 1.80 1.31 2a2pA16 ARG 116 HG2 -0.26 0.18 -0.20 -0.04 1.67 1.35 2a2pA16 ARG 116 HG3 -0.45 -0.01 -0.08 -0.04 1.67 1.10 2a2pA16 ARG 116 HD2 -0.08 -0.05 -0.07 -0.04 3.22 2.98 2a2pA16 ARG 116 HD3 -0.24 -0.03 -0.09 -0.04 3.22 2.82 2a2pA16 LYS 117 H -0.09 0.50 0.20 -0.55 8.42 8.48 2a2pA16 LYS 117 HA -0.05 0.16 0.86 -0.75 4.32 4.54 2a2pA16 LYS 117 HB2 0.07 -0.24 0.19 -0.04 1.87 1.85 2a2pA16 LYS 117 HB3 0.25 0.12 0.06 -0.04 1.79 2.17 2a2pA16 LYS 117 HG2 0.24 0.00 -0.03 -0.04 1.46 1.63 2a2pA16 LYS 117 HG3 0.06 0.08 0.21 -0.04 1.46 1.77 2a2pA16 LYS 117 HD2 0.05 -0.22 -0.28 -0.04 1.69 1.20 2a2pA16 LYS 117 HD3 0.08 0.27 0.07 -0.04 1.68 2.05 2a2pA16 LYS 117 HE2 0.05 -0.02 0.02 -0.04 2.99 3.00 2a2pA16 LYS 117 HE3 0.10 -0.01 -0.03 -0.04 2.99 3.01 2a2pA16 SER 118 H 0.02 0.14 0.21 -0.55 8.46 8.27 2a2pA16 SER 118 HA -0.02 0.19 0.79 -0.75 4.49 4.69 2a2pA16 SER 118 HB2 -0.01 0.02 0.05 -0.04 3.95 3.97 2a2pA16 SER 118 HB3 0.00 -0.02 0.09 -0.04 3.93 3.96 2a2pA16 ALA 119 H 0.02 0.14 0.15 -0.55 8.40 8.16 2a2pA16 ALA 119 HA 0.01 0.20 0.48 -0.75 4.34 4.27 2a2pA16 ALA 119 HB3 0.01 0.02 -0.01 -0.04 1.41 1.39 2a2pA16 PRO 120 HA 0.02 0.27 0.39 -0.51 4.44 4.60 2a2pA16 PRO 120 HB2 0.00 -0.03 0.00 -0.04 2.28 2.22 2a2pA16 PRO 120 HB3 0.00 0.11 0.11 -0.04 2.02 2.20 2a2pA16 PRO 120 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 2a2pA16 PRO 120 HG3 0.01 0.14 0.05 -0.04 2.03 2.18 2a2pA16 PRO 120 HD2 0.01 0.03 0.20 -0.04 3.68 3.88 2a2pA16 PRO 120 HD3 0.01 0.17 0.18 -0.04 3.65 3.96 2a2pA16 GLU 121 H 0.01 0.03 -0.27 -0.55 8.60 7.82 2a2pA16 GLU 121 HA 0.00 0.13 0.47 -0.75 4.29 4.14 2a2pA16 GLU 121 HB2 0.00 0.01 0.06 -0.04 2.09 2.12 2a2pA16 GLU 121 HB3 0.00 -0.02 0.05 -0.04 1.99 1.98 2a2pA16 GLU 121 HG2 0.01 -0.08 -0.08 -0.04 2.34 2.15 2a2pA16 GLU 121 HG3 0.01 0.03 -0.38 -0.04 2.34 1.96 2a2pA16 ALA 122 H 0.02 0.13 -0.50 -0.55 8.40 7.51 2a2pA16 ALA 122 HA 0.02 -0.06 0.50 -0.75 4.34 4.05 2a2pA16 ALA 122 HB3 0.04 -0.01 0.18 -0.04 1.41 1.58 2a2pA16 GLN 123 H 0.01 0.01 0.20 -0.55 8.47 8.15 2a2pA16 GLN 123 HA -0.01 0.16 0.42 -0.75 4.36 4.18 2a2pA16 GLN 123 HB2 -0.00 -0.06 0.12 -0.04 2.15 2.17 2a2pA16 GLN 123 HB3 -0.03 0.01 0.02 -0.04 2.02 1.98 2a2pA16 GLN 123 HG2 -0.01 0.08 0.03 -0.04 2.40 2.46 2a2pA16 GLN 123 HG3 -0.02 -0.05 0.05 -0.04 2.39 2.33 2a2pA16 GLN 123 HE21 -0.03 -0.00 0.02 -0.04 6.97 6.92 2a2pA16 GLN 123 HE22 -0.05 0.02 0.04 -0.04 7.69 7.65 2a2pA16 VAL 124 H -0.09 0.16 0.13 -0.55 8.24 7.89 2a2pA16 VAL 124 HA -0.25 0.19 0.88 -0.75 4.13 4.20 2a2pA16 VAL 124 HB -0.39 0.00 0.00 -0.04 2.12 1.69 2a2pA16 VAL 124 HG13 -1.24 0.06 -0.18 -0.04 0.97 -0.44 2a2pA16 VAL 124 HG23 -0.13 0.01 -0.17 -0.04 0.95 0.63 2a2pA16 PRO 125 HA -0.02 0.09 0.35 -0.51 4.44 4.36 2a2pA16 PRO 125 HB2 0.09 -0.16 0.03 -0.04 2.28 2.20 2a2pA16 PRO 125 HB3 0.05 0.05 0.13 -0.04 2.02 2.21 2a2pA16 PRO 125 HG2 0.27 0.06 0.07 -0.04 2.03 2.39 2a2pA16 PRO 125 HG3 0.09 0.05 0.07 -0.04 2.03 2.20 2a2pA16 PRO 125 HD2 -0.23 0.13 0.14 -0.04 3.68 3.68 2a2pA16 PRO 125 HD3 0.01 0.23 0.14 -0.04 3.65 3.98 2a2pA16 PRO 126 HA 0.03 0.14 0.42 -0.51 4.44 4.51 2a2pA16 PRO 126 HB2 -0.02 0.03 0.03 -0.04 2.28 2.27 2a2pA16 PRO 126 HB3 0.03 0.06 0.13 -0.04 2.02 2.19 2a2pA16 PRO 126 HG2 -0.01 0.03 0.11 -0.04 2.03 2.12 2a2pA16 PRO 126 HG3 0.00 0.07 0.12 -0.04 2.03 2.19 2a2pA16 PRO 126 HD2 -0.01 0.07 0.22 -0.04 3.68 3.91 2a2pA16 PRO 126 HD3 -0.01 0.15 0.23 -0.04 3.65 3.98 2a2pA16 GLU 127 H -0.11 0.06 -0.29 -0.55 8.60 7.71 2a2pA16 GLU 127 HA -0.18 0.11 0.42 -0.75 4.29 3.89 2a2pA16 GLU 127 HB2 -1.00 0.04 -0.02 -0.04 2.09 1.07 2a2pA16 GLU 127 HB3 -0.43 0.06 0.05 -0.04 1.99 1.63 2a2pA16 GLU 127 HG2 -0.14 0.01 0.04 -0.04 2.34 2.21 2a2pA16 GLU 127 HG3 -0.14 -0.09 0.05 -0.04 2.34 2.12 2a2pA16 TYR 128 H -0.19 0.09 -0.25 -0.55 8.29 7.39 2a2pA16 TYR 128 HA -0.05 0.20 0.76 -0.75 4.56 4.71 2a2pA16 TYR 128 HB2 -0.46 0.01 0.00 -0.04 3.06 2.57 2a2pA16 TYR 128 HB3 -0.10 0.06 0.10 -0.04 2.98 3.00 2a2pA16 TYR 128 HD2 0.05 0.05 -0.03 -0.04 7.15 7.17 2a2pA16 TYR 128 HE2 0.08 0.01 -0.02 -0.04 6.85 6.88 2a2pA16 LEU 129 H -0.03 0.18 -0.63 -0.55 8.37 7.35 2a2pA16 LEU 129 HA -0.36 0.04 0.32 -0.75 4.35 3.60 2a2pA16 LEU 129 HB2 0.14 0.15 0.16 -0.04 1.64 2.04 2a2pA16 LEU 129 HB3 -0.19 -0.03 -0.06 -0.04 1.64 1.32 2a2pA16 LEU 129 HG -0.09 0.18 -0.33 -0.04 1.64 1.37 2a2pA16 LEU 129 HD13 0.05 -0.03 0.03 -0.04 0.93 0.93 2a2pA16 LEU 129 HD23 -0.20 -0.03 0.08 -0.04 0.89 0.71 2a2pA16 TRP 130 H 0.28 0.09 -0.33 -0.55 7.97 7.47 2a2pA16 TRP 130 HA 0.07 0.15 0.86 -0.75 4.62 4.95 2a2pA16 TRP 130 HB2 -0.04 0.23 -0.17 -0.04 3.23 3.21 2a2pA16 TRP 130 HB3 -0.01 -0.07 -0.02 -0.04 3.23 3.10 2a2pA16 TRP 130 HD1 -0.07 0.03 -0.07 -0.04 7.22 7.07 2a2pA16 TRP 130 HE1 -0.04 -0.04 -0.02 -0.04 10.20 10.07 2a2pA16 TRP 130 HE3 -0.00 0.03 -0.03 -0.04 7.59 7.54 2a2pA16 TRP 130 HZ2 -0.01 -0.04 0.00 -0.04 7.44 7.35 2a2pA16 TRP 130 HZ3 -0.00 -0.05 -0.01 -0.04 7.13 7.04 2a2pA16 TRP 130 HH2 -0.00 -0.05 0.00 -0.04 7.19 7.10 2a2pA16 ALA 131 H 0.06 -0.15 -0.37 -0.55 8.40 7.39 2a2pA16 ALA 131 HA 0.08 0.03 0.18 -0.75 4.34 3.87 2a2pA16 ALA 131 HB3 0.15 0.08 0.05 -0.04 1.41 1.64 2a2pA16 PRO 132 HA 0.03 0.11 0.20 -0.51 4.44 4.28 2a2pA16 PRO 132 HB2 -0.03 0.06 -0.13 -0.04 2.28 2.14 2a2pA16 PRO 132 HB3 0.01 0.00 -0.27 -0.04 2.02 1.72 2a2pA16 PRO 132 HG2 -0.65 -0.06 -0.26 -0.04 2.03 1.01 2a2pA16 PRO 132 HG3 -1.03 -0.08 -0.22 -0.04 2.03 0.66 2a2pA16 PRO 132 HD2 -0.30 0.41 0.13 -0.04 3.68 3.88 2a2pA16 PRO 132 HD3 -0.67 0.13 0.37 -0.04 3.65 3.44 2a2pA16 ALA 133 H 0.04 0.45 0.06 -0.55 8.40 8.41 2a2pA16 ALA 133 HA 0.02 0.03 0.76 -0.75 4.34 4.40 2a2pA16 ALA 133 HB3 0.08 0.05 0.08 -0.04 1.41 1.58 2a2pA16 LYS 134 H -0.01 0.06 0.12 -0.55 8.42 8.04 2a2pA16 LYS 134 HA -0.04 0.10 0.41 -0.75 4.32 4.04 2a2pA16 LYS 134 HB2 -0.07 -0.06 0.08 -0.04 1.87 1.77 2a2pA16 LYS 134 HB3 -0.09 0.05 0.05 -0.04 1.79 1.75 2a2pA16 LYS 134 HG2 -0.03 0.03 0.07 -0.04 1.46 1.48 2a2pA16 LYS 134 HG3 -0.05 -0.06 0.03 -0.04 1.46 1.35 2a2pA16 LYS 134 HD2 -0.06 -0.03 0.03 -0.04 1.69 1.59 2a2pA16 LYS 134 HD3 -0.03 0.07 -0.06 -0.04 1.68 1.62 2a2pA16 LYS 134 HE2 -0.02 0.08 -0.01 -0.04 2.99 3.00 2a2pA16 LYS 134 HE3 -0.04 -0.06 0.01 -0.04 2.99 2.86 2a2pA16 PRO 135 HA -1.13 0.04 0.32 -0.51 4.44 3.16 2a2pA16 PRO 135 HB2 -0.29 0.06 -0.03 -0.04 2.28 1.97 2a2pA16 PRO 135 HB3 -0.51 -0.02 0.11 -0.04 2.02 1.56 2a2pA16 PRO 135 HG2 -0.14 -0.04 0.09 -0.04 2.03 1.89 2a2pA16 PRO 135 HG3 -0.14 0.09 0.13 -0.04 2.03 2.08 2a2pA16 PRO 135 HD2 -0.14 0.04 0.17 -0.04 3.68 3.71 2a2pA16 PRO 135 HD3 -0.09 0.20 0.24 -0.04 3.65 3.96 2a2pA16 PRO 136 HA -0.29 0.01 0.34 -0.51 4.44 3.99 2a2pA16 PRO 136 HB2 -0.28 0.11 -0.11 -0.04 2.28 1.96 2a2pA16 PRO 136 HB3 -0.24 -0.05 0.08 -0.04 2.02 1.76 2a2pA16 PRO 136 HG2 -0.63 0.02 0.05 -0.04 2.03 1.43 2a2pA16 PRO 136 HG3 -0.86 0.04 0.07 -0.04 2.03 1.24 2a2pA16 PRO 136 HD2 -0.92 0.08 0.14 -0.04 3.68 2.94 2a2pA16 PRO 136 HD3 -2.36 0.15 0.17 -0.04 3.65 1.57 2a2pA16 GLU 137 H -0.14 0.06 0.12 -0.55 8.60 8.09 2a2pA16 GLU 137 HA -0.10 0.12 0.35 -0.75 4.29 3.91 2a2pA16 GLU 137 HB2 -0.07 -0.14 0.18 -0.04 2.09 2.02 2a2pA16 GLU 137 HB3 -0.06 0.01 0.04 -0.04 1.99 1.94 2a2pA16 GLU 137 HG2 -0.06 0.05 0.05 -0.04 2.34 2.34 2a2pA16 GLU 137 HG3 -0.08 -0.01 0.13 -0.04 2.34 2.34 2a2pA16 GLU 138 H -0.08 0.01 -0.04 -0.55 8.60 7.94 2a2pA16 GLU 138 HA -0.05 0.03 0.38 -0.75 4.29 3.90 2a2pA16 GLU 138 HB2 -0.05 -0.03 0.13 -0.04 2.09 2.10 2a2pA16 GLU 138 HB3 -0.04 0.05 0.02 -0.04 1.99 1.98 2a2pA16 GLU 138 HG2 -0.03 0.03 0.03 -0.04 2.34 2.33 2a2pA16 GLU 138 HG3 -0.04 -0.07 0.09 -0.04 2.34 2.27 2a2pA16 ALA 139 H -0.05 0.20 0.36 -0.55 8.40 8.36 2a2pA16 ALA 139 HA -0.06 0.11 0.84 -0.75 4.34 4.47 2a2pA16 ALA 139 HB3 -0.08 0.02 -0.02 -0.04 1.41 1.29 2a2pA16 SER 140 H -0.03 0.08 0.12 -0.55 8.46 8.08 2a2pA16 SER 140 HA -0.02 -0.01 0.36 -0.75 4.49 4.06 2a2pA16 SER 140 HB2 0.02 0.02 -0.05 -0.04 3.95 3.90 2a2pA16 SER 140 HB3 0.01 0.32 -0.03 -0.04 3.93 4.19 2a2pA16 GLU 141 H -0.15 0.00 0.18 -0.55 8.60 8.09 2a2pA16 GLU 141 HA -0.08 0.28 0.84 -0.75 4.29 4.58 2a2pA16 GLU 141 HB2 -0.13 0.02 -0.04 -0.04 2.09 1.90 2a2pA16 GLU 141 HB3 -0.33 -0.03 0.04 -0.04 1.99 1.63 2a2pA16 GLU 141 HG2 -0.13 -0.06 -0.01 -0.04 2.34 2.10 2a2pA16 GLU 141 HG3 -0.08 0.05 0.06 -0.04 2.34 2.32 2a2pA16 HIS 142 H -0.19 -0.06 0.11 -0.55 8.41 7.73 2a2pA16 HIS 142 HA 0.00 -0.04 0.48 -0.75 4.63 4.32 2a2pA16 HIS 142 HB2 -0.02 0.05 0.13 -0.04 3.26 3.39 2a2pA16 HIS 142 HB3 -0.00 0.05 -0.11 -0.04 3.20 3.10 2a2pA16 HIS 142 HD2 -0.01 0.01 -0.00 -0.04 6.97 6.92 2a2pA16 HIS 142 HE1 -0.03 0.02 0.03 -0.04 7.75 7.72 2a2pA16 ASP 143 H 0.06 -0.00 0.25 -0.55 8.40 8.16 2a2pA16 ASP 143 HA 0.04 0.30 0.91 -0.75 4.63 5.12 2a2pA16 ASP 143 HB2 0.01 0.14 -0.09 -0.04 2.71 2.72 2a2pA16 ASP 143 HB3 0.02 -0.13 0.16 -0.04 2.70 2.72 2a2pA16 ASP 144 H 0.06 0.11 0.20 -0.55 8.40 8.22 2a2pA16 ASP 144 HA 0.06 0.26 0.87 -0.75 4.63 5.07 2a2pA16 ASP 144 HB2 0.07 0.04 0.17 -0.04 2.71 2.94 2a2pA16 ASP 144 HB3 0.04 0.05 0.06 -0.04 2.70 2.81 2a2pA16 LEU 145 H 0.11 -0.02 -0.11 -0.55 8.37 7.80 2a2pA16 LEU 145 HA 0.19 0.23 0.77 -0.75 4.35 4.78 2a2pA16 LEU 145 HB2 0.22 -0.00 0.12 -0.04 1.64 1.94 2a2pA16 LEU 145 HB3 0.28 0.03 0.15 -0.04 1.64 2.06 2a2pA16 LEU 145 HG 0.12 0.06 -0.10 -0.04 1.64 1.68 2a2pA16 LEU 145 HD13 0.07 -0.05 0.08 -0.04 0.93 0.98 2a2pA16 LEU 145 HD23 0.12 0.02 -0.01 -0.04 0.89 0.98 2a2pA16 GLU 146 H 0.10 0.27 -0.72 -0.55 8.60 7.70 2a2pA16 GLU 146 HA -0.02 0.10 0.28 -0.75 4.29 3.90 2a2pA16 GLU 146 HB2 -0.06 0.04 -0.06 -0.04 2.09 1.97 2a2pA16 GLU 146 HB3 0.03 0.09 -0.01 -0.04 1.99 2.06 2a2pA16 GLU 146 HG2 0.13 0.06 -0.02 -0.04 2.34 2.46 2a2pA16 GLU 146 HG3 0.31 -0.08 0.01 -0.04 2.34 2.54 2a2pA16 HIS 147 H 0.21 0.11 -0.12 -0.55 8.41 8.06 2a2pA16 HIS 147 HA 0.05 0.22 0.76 -0.75 4.63 4.91 2a2pA16 HIS 147 HB2 0.03 0.02 -0.03 -0.04 3.26 3.25 2a2pA16 HIS 147 HB3 0.03 0.01 0.01 -0.04 3.20 3.20 2a2pA16 HIS 147 HD2 -0.00 -0.00 0.00 -0.04 6.97 6.92 2a2pA16 HIS 147 HE1 -0.00 0.01 -0.05 -0.04 7.75 7.66 2a2pA16 HIS 148 H 0.23 -0.11 -0.47 -0.55 8.41 7.52 2a2pA16 HIS 148 HA 0.24 -0.03 0.26 -0.75 4.63 4.35 2a2pA16 HIS 148 HB2 0.09 0.12 -0.15 -0.04 3.26 3.28 2a2pA16 HIS 148 HB3 0.12 0.05 0.04 -0.04 3.20 3.37 2a2pA16 HIS 148 HD2 0.08 -0.02 -0.03 -0.04 6.97 6.96 2a2pA16 HIS 148 HE1 0.06 0.05 -0.00 -0.04 7.75 7.81 2a2pA16 HIS 149 H 0.31 0.15 0.27 -0.55 8.41 8.59 2a2pA16 HIS 149 HA 0.02 -0.01 0.41 -0.75 4.63 4.29 2a2pA16 HIS 149 HB2 0.04 0.08 -0.08 -0.04 3.26 3.26 2a2pA16 HIS 149 HB3 -0.08 0.10 0.03 -0.04 3.20 3.20 2a2pA16 HIS 149 HD2 0.02 0.01 0.02 -0.04 6.97 6.98 2a2pA16 HIS 149 HE1 -0.05 -0.03 -0.04 -0.04 7.75 7.58 2a2pA16 HIS 150 H -0.24 0.16 0.10 -0.55 8.41 7.88 2a2pA16 HIS 150 HA -0.15 0.18 0.82 -0.75 4.63 4.73 2a2pA16 HIS 150 HB2 -0.53 -0.04 -0.11 -0.04 3.26 2.54 2a2pA16 HIS 150 HB3 -0.11 -0.02 -0.07 -0.04 3.20 2.96 2a2pA16 HIS 150 HD2 -0.40 -0.16 -0.50 -0.04 6.97 5.86 2a2pA16 HIS 150 HE1 0.01 -0.03 -0.00 -0.04 7.75 7.68 2a2pA16 HIS 151 H 0.12 0.04 0.13 -0.55 8.41 8.16 2a2pA16 HIS 151 HA -0.00 0.19 0.76 -0.75 4.63 4.82 2a2pA16 HIS 151 HB2 -0.08 0.07 -0.17 -0.04 3.26 3.04 2a2pA16 HIS 151 HB3 -0.02 -0.04 0.02 -0.04 3.20 3.12 2a2pA16 HIS 151 HD2 0.04 -0.02 -0.20 -0.04 6.97 6.74 2a2pA16 HIS 151 HE1 -0.00 0.00 0.00 -0.04 7.75 7.71 2a2pA16 HIS 152 H 0.22 0.03 0.10 -0.55 8.41 8.22 2a2pA16 HIS 152 HA -0.00 0.19 0.37 -0.75 4.63 4.44 2a2pA16 HIS 152 HB2 0.08 0.02 0.07 -0.04 3.26 3.39 2a2pA16 HIS 152 HB3 0.07 0.00 0.11 -0.04 3.20 3.34 2a2pA16 HIS 152 HD2 0.04 0.01 0.02 -0.04 6.97 6.99 2a2pA16 HIS 152 HE1 0.01 0.01 0.02 -0.04 7.75 7.74