============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 1 1.000 42.426 22.818 -24.555 -99.200 -91.000 PHE 10 1.000 26.478 30.725 -11.670 -99.200 -91.000 HIS 18 0.900 28.634 34.982 3.486 -99.200 -91.000 HIS 21 0.900 24.574 40.758 2.855 -99.200 -91.000 PHE 25 1.000 24.380 41.965 10.053 -99.200 -91.000 TYR 28 0.840 24.114 50.467 9.095 -99.200 -91.000 PHE 31 1.000 29.595 55.447 10.808 -99.200 -91.000 TYR 35 0.840 32.432 56.391 14.833 -99.200 -91.000 TYR 42 0.840 17.744 53.734 10.214 -99.200 -91.000 PHE 44 1.000 19.697 55.613 6.733 -99.200 -91.000 PHE 54 1.000 25.671 55.470 -4.741 -99.200 -91.000 TRP 86 1.040 27.543 50.634 -3.718 -99.200 -91.000 TRP6 86 1.020 28.085 51.947 -1.829 -99.200 -91.000 PHE 92 1.000 34.105 59.574 -1.976 -99.200 -91.000 PHE 97 1.000 34.156 49.769 3.992 -99.200 -91.000 TYR 103 0.840 41.885 39.914 11.786 -99.200 -91.000 TYR 111 0.840 39.308 50.388 -6.850 -99.200 -91.000 PHE 139 1.000 17.659 47.256 -23.832 -99.200 -91.000 TYR 143 0.840 30.356 54.196 -12.993 -99.200 -91.000 PHE 146 1.000 28.242 60.282 -2.638 -99.200 -91.000 TYR 156 0.840 24.028 56.016 10.181 -99.200 -91.000 TYR 160 0.840 19.814 52.393 4.285 -99.200 -91.000 PHE 162 1.000 30.005 47.964 0.294 -99.200 -91.000 PHE 172 1.000 19.060 40.897 -7.787 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bp3A1 PHE 1 HA -0.00 -0.01 0.19 -0.75 4.62 4.04 1bp3A1 PHE 1 HB2 -0.00 -0.01 -0.13 -0.04 3.15 2.96 1bp3A1 PHE 1 HB3 -0.00 -0.01 0.02 -0.04 3.06 3.02 1bp3A1 PHE 1 HD2 -0.00 -0.02 0.03 -0.04 7.28 7.25 1bp3A1 PHE 1 HE2 -0.00 -0.00 0.02 -0.04 7.38 7.36 1bp3A1 PHE 1 HZ -0.00 0.00 0.01 -0.04 7.32 7.29 1bp3A1 PRO 2 HA 0.05 0.08 0.57 -0.51 4.44 4.63 1bp3A1 PRO 2 HB2 0.03 -0.03 0.12 -0.04 2.28 2.36 1bp3A1 PRO 2 HB3 0.02 0.03 0.04 -0.04 2.02 2.07 1bp3A1 PRO 2 HG2 0.02 0.00 0.07 -0.04 2.03 2.08 1bp3A1 PRO 2 HG3 0.01 0.07 0.02 -0.04 2.03 2.08 1bp3A1 PRO 2 HD2 0.08 0.05 0.13 -0.04 3.68 3.89 1bp3A1 PRO 2 HD3 0.08 0.15 0.15 -0.04 3.65 3.99 1bp3A1 THR 3 H 0.12 0.28 0.16 -0.55 8.28 8.29 1bp3A1 THR 3 HA 0.07 -0.02 0.37 -0.75 4.39 4.05 1bp3A1 THR 3 HB 0.13 0.05 0.12 -0.04 4.32 4.58 1bp3A1 THR 3 HG23 0.06 -0.00 0.11 -0.04 1.22 1.34 1bp3A1 ILE 4 H 0.03 0.14 0.29 -0.55 8.25 8.16 1bp3A1 ILE 4 HA 0.02 0.04 0.35 -0.75 4.18 3.83 1bp3A1 ILE 4 HB 0.00 -0.02 -0.05 -0.04 1.89 1.79 1bp3A1 ILE 4 HG12 0.01 0.06 0.13 -0.04 1.49 1.65 1bp3A1 ILE 4 HG13 0.01 -0.07 0.14 -0.04 1.21 1.25 1bp3A1 ILE 4 HG23 0.01 0.00 0.04 -0.04 0.93 0.94 1bp3A1 ILE 4 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.82 1bp3A1 PRO 5 HA 0.03 0.20 0.59 -0.51 4.44 4.75 1bp3A1 PRO 5 HB2 0.03 -0.18 0.06 -0.04 2.28 2.15 1bp3A1 PRO 5 HB3 0.02 0.13 0.13 -0.04 2.02 2.26 1bp3A1 PRO 5 HG2 0.02 -0.19 0.09 -0.04 2.03 1.91 1bp3A1 PRO 5 HG3 0.02 0.10 0.08 -0.04 2.03 2.19 1bp3A1 PRO 5 HD2 0.02 0.05 0.22 -0.04 3.68 3.92 1bp3A1 PRO 5 HD3 0.02 0.21 0.10 -0.04 3.65 3.94 1bp3A1 LEU 6 H 0.05 0.23 0.19 -0.55 8.37 8.29 1bp3A1 LEU 6 HA 0.05 0.09 0.34 -0.75 4.35 4.08 1bp3A1 LEU 6 HB2 0.11 0.02 0.13 -0.04 1.64 1.87 1bp3A1 LEU 6 HB3 0.28 0.02 -0.00 -0.04 1.64 1.90 1bp3A1 LEU 6 HG 0.19 0.07 -0.02 -0.04 1.64 1.83 1bp3A1 LEU 6 HD13 -0.05 0.00 -0.06 -0.04 0.93 0.79 1bp3A1 LEU 6 HD23 0.05 0.03 0.03 -0.04 0.89 0.96 1bp3A1 SER 7 H 0.06 0.07 -0.25 -0.55 8.46 7.80 1bp3A1 SER 7 HA 0.06 0.10 0.31 -0.75 4.49 4.21 1bp3A1 SER 7 HB2 0.03 0.05 0.09 -0.04 3.95 4.08 1bp3A1 SER 7 HB3 0.03 -0.09 0.09 -0.04 3.93 3.92 1bp3A1 ARG 8 H 0.04 0.14 -0.17 -0.55 8.46 7.92 1bp3A1 ARG 8 HA 0.03 0.00 0.37 -0.75 4.34 3.98 1bp3A1 ARG 8 HB2 0.02 -0.01 0.12 -0.04 1.90 1.98 1bp3A1 ARG 8 HB3 0.01 0.09 0.07 -0.04 1.80 1.94 1bp3A1 ARG 8 HG2 0.01 0.04 0.01 -0.04 1.67 1.69 1bp3A1 ARG 8 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.61 1bp3A1 ARG 8 HD2 0.01 -0.05 0.02 -0.04 3.22 3.16 1bp3A1 ARG 8 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 1bp3A1 LEU 9 H 0.02 0.37 -0.14 -0.55 8.37 8.07 1bp3A1 LEU 9 HA -0.04 -0.03 0.27 -0.75 4.35 3.78 1bp3A1 LEU 9 HB2 -0.05 0.02 0.07 -0.04 1.64 1.64 1bp3A1 LEU 9 HB3 -0.14 0.01 -0.03 -0.04 1.64 1.43 1bp3A1 LEU 9 HG -0.02 0.12 -0.19 -0.04 1.64 1.50 1bp3A1 LEU 9 HD13 -0.07 0.00 -0.08 -0.04 0.93 0.74 1bp3A1 LEU 9 HD23 -0.02 -0.04 -0.06 -0.04 0.89 0.72 1bp3A1 PHE 10 H 0.17 0.80 -0.08 -0.55 8.34 8.68 1bp3A1 PHE 10 HA -0.00 0.06 0.68 -0.75 4.62 4.60 1bp3A1 PHE 10 HB2 -0.00 0.13 0.16 -0.04 3.15 3.39 1bp3A1 PHE 10 HB3 -0.00 -0.04 -0.02 -0.04 3.06 2.96 1bp3A1 PHE 10 HD2 -0.00 -0.02 -0.01 -0.04 7.28 7.21 1bp3A1 PHE 10 HE2 0.00 -0.00 -0.08 -0.04 7.38 7.25 1bp3A1 PHE 10 HZ -0.00 0.02 -0.15 -0.04 7.32 7.15 1bp3A1 ASP 11 H 0.14 0.69 0.15 -0.55 8.40 8.84 1bp3A1 ASP 11 HA 0.06 -0.01 0.34 -0.75 4.63 4.28 1bp3A1 ASP 11 HB2 0.04 0.00 0.19 -0.04 2.71 2.90 1bp3A1 ASP 11 HB3 0.02 -0.06 -0.06 -0.04 2.70 2.57 1bp3A1 ASN 12 H 0.03 0.88 -0.06 -0.55 8.53 8.83 1bp3A1 ASN 12 HA 0.01 -0.04 0.41 -0.75 4.76 4.38 1bp3A1 ASN 12 HB2 -0.00 0.35 0.00 -0.04 2.88 3.19 1bp3A1 ASN 12 HB3 -0.01 -0.01 -0.12 -0.04 2.79 2.60 1bp3A1 ASN 12 HD21 -0.01 -0.03 -0.04 -0.04 7.03 6.91 1bp3A1 ASN 12 HD22 -0.01 0.03 -0.09 -0.04 7.74 7.63 1bp3A1 ALA 13 H 0.01 0.43 -0.24 -0.55 8.40 8.06 1bp3A1 ALA 13 HA -0.01 -0.01 0.64 -0.75 4.34 4.20 1bp3A1 ALA 13 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 1bp3A1 MET 14 H 0.07 0.70 -0.05 -0.55 8.47 8.64 1bp3A1 MET 14 HA 0.05 -0.05 0.39 -0.75 4.52 4.15 1bp3A1 MET 14 HB2 0.08 0.17 0.11 -0.04 2.15 2.47 1bp3A1 MET 14 HB3 0.03 0.07 0.10 -0.04 2.03 2.19 1bp3A1 MET 14 HG2 0.02 0.02 -0.01 -0.04 2.63 2.63 1bp3A1 MET 14 HG3 0.02 -0.05 -0.00 -0.04 2.56 2.49 1bp3A1 MET 14 HE3 0.15 0.02 -0.23 -0.04 2.10 2.00 1bp3A1 LEU 15 H 0.02 0.33 -0.26 -0.55 8.37 7.91 1bp3A1 LEU 15 HA 0.05 0.01 0.43 -0.75 4.35 4.09 1bp3A1 LEU 15 HB2 0.01 0.05 0.01 -0.04 1.64 1.67 1bp3A1 LEU 15 HB3 0.02 -0.05 0.05 -0.04 1.64 1.62 1bp3A1 LEU 15 HG 0.01 0.13 0.09 -0.04 1.64 1.82 1bp3A1 LEU 15 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 1bp3A1 LEU 15 HD23 -0.01 -0.03 -0.03 -0.04 0.89 0.78 1bp3A1 ARG 16 H 0.01 0.36 -0.13 -0.55 8.46 8.14 1bp3A1 ARG 16 HA -0.01 -0.03 0.42 -0.75 4.34 3.96 1bp3A1 ARG 16 HB2 -0.02 0.08 0.20 -0.04 1.90 2.12 1bp3A1 ARG 16 HB3 -0.03 -0.05 0.10 -0.04 1.80 1.78 1bp3A1 ARG 16 HG2 -0.01 0.31 0.22 -0.04 1.67 2.14 1bp3A1 ARG 16 HG3 -0.02 -0.05 0.04 -0.04 1.67 1.60 1bp3A1 ARG 16 HD2 -0.02 -0.05 0.04 -0.04 3.22 3.15 1bp3A1 ARG 16 HD3 -0.01 -0.06 0.03 -0.04 3.22 3.14 1bp3A1 ALA 17 H 0.00 0.73 -0.02 -0.55 8.40 8.56 1bp3A1 ALA 17 HA -0.07 -0.01 0.29 -0.75 4.34 3.80 1bp3A1 ALA 17 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 1bp3A1 HIS 18 H 0.10 0.61 -0.27 -0.55 8.41 8.31 1bp3A1 HIS 18 HA 0.02 -0.07 0.41 -0.75 4.63 4.24 1bp3A1 HIS 18 HB2 -0.00 0.04 0.11 -0.04 3.26 3.37 1bp3A1 HIS 18 HB3 -0.01 0.13 0.17 -0.04 3.20 3.44 1bp3A1 HIS 18 HD2 -0.01 0.02 -0.16 -0.04 6.97 6.77 1bp3A1 HIS 18 HE1 -0.03 -0.01 -0.02 -0.04 7.75 7.65 1bp3A1 ARG 19 H 0.02 0.69 0.07 -0.55 8.46 8.69 1bp3A1 ARG 19 HA -0.10 -0.01 0.59 -0.75 4.34 4.07 1bp3A1 ARG 19 HB2 0.01 0.02 0.11 -0.04 1.90 2.00 1bp3A1 ARG 19 HB3 -0.03 0.04 0.12 -0.04 1.80 1.89 1bp3A1 ARG 19 HG2 -0.03 -0.02 0.01 -0.04 1.67 1.58 1bp3A1 ARG 19 HG3 -0.05 -0.01 -0.07 -0.04 1.67 1.50 1bp3A1 ARG 19 HD2 -0.05 -0.03 0.16 -0.04 3.22 3.26 1bp3A1 ARG 19 HD3 -0.01 0.00 0.03 -0.04 3.22 3.20 1bp3A1 LEU 20 H -0.08 0.55 -0.11 -0.55 8.37 8.18 1bp3A1 LEU 20 HA -0.14 -0.04 0.48 -0.75 4.35 3.90 1bp3A1 LEU 20 HB2 -0.13 0.23 0.16 -0.04 1.64 1.86 1bp3A1 LEU 20 HB3 -0.26 -0.02 0.06 -0.04 1.64 1.38 1bp3A1 LEU 20 HG -0.07 0.04 -0.08 -0.04 1.64 1.50 1bp3A1 LEU 20 HD13 -0.05 -0.01 -0.10 -0.04 0.93 0.73 1bp3A1 LEU 20 HD23 -0.05 -0.05 -0.06 -0.04 0.89 0.70 1bp3A1 HIS 21 H -0.11 0.74 0.06 -0.55 8.41 8.56 1bp3A1 HIS 21 HA -0.32 -0.02 0.24 -0.75 4.63 3.78 1bp3A1 HIS 21 HB2 -0.20 0.08 -0.01 -0.04 3.26 3.09 1bp3A1 HIS 21 HB3 -0.27 0.06 -0.00 -0.04 3.20 2.95 1bp3A1 HIS 21 HD2 -0.11 -0.01 -0.05 -0.04 6.97 6.76 1bp3A1 HIS 21 HE1 -0.26 0.03 0.03 -0.04 7.75 7.51 1bp3A1 GLN 22 H -0.25 0.55 -0.12 -0.55 8.47 8.11 1bp3A1 GLN 22 HA -0.09 0.06 0.77 -0.75 4.36 4.35 1bp3A1 GLN 22 HB2 -0.34 0.12 0.15 -0.04 2.15 2.04 1bp3A1 GLN 22 HB3 -0.10 0.04 0.02 -0.04 2.02 1.94 1bp3A1 GLN 22 HG2 -0.01 0.00 0.03 -0.04 2.40 2.38 1bp3A1 GLN 22 HG3 -0.00 -0.12 0.10 -0.04 2.39 2.33 1bp3A1 GLN 22 HE21 0.21 0.02 0.01 -0.04 6.97 7.17 1bp3A1 GLN 22 HE22 0.20 -0.04 0.04 -0.04 7.69 7.85 1bp3A1 LEU 23 H -0.09 0.62 -0.05 -0.55 8.37 8.30 1bp3A1 LEU 23 HA 0.02 -0.02 0.46 -0.75 4.35 4.05 1bp3A1 LEU 23 HB2 -0.05 0.05 0.15 -0.04 1.64 1.75 1bp3A1 LEU 23 HB3 -0.07 0.23 0.26 -0.04 1.64 2.02 1bp3A1 LEU 23 HG -0.07 -0.03 -0.12 -0.04 1.64 1.38 1bp3A1 LEU 23 HD13 0.05 -0.04 0.02 -0.04 0.93 0.91 1bp3A1 LEU 23 HD23 -0.19 -0.00 0.00 -0.04 0.89 0.66 1bp3A1 ALA 24 H -0.04 0.48 -0.15 -0.55 8.40 8.14 1bp3A1 ALA 24 HA 0.27 -0.01 0.44 -0.75 4.34 4.29 1bp3A1 ALA 24 HB3 -0.20 0.02 -0.06 -0.04 1.41 1.13 1bp3A1 PHE 25 H 0.12 0.24 -0.51 -0.55 8.34 7.64 1bp3A1 PHE 25 HA -0.00 0.08 0.65 -0.75 4.62 4.59 1bp3A1 PHE 25 HB2 -0.15 0.07 0.15 -0.04 3.15 3.18 1bp3A1 PHE 25 HB3 -0.12 0.04 0.26 -0.04 3.06 3.20 1bp3A1 PHE 25 HD2 -0.05 -0.00 0.05 -0.04 7.28 7.24 1bp3A1 PHE 25 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.33 1bp3A1 PHE 25 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.27 1bp3A1 ASP 26 H 0.02 0.68 0.06 -0.55 8.40 8.61 1bp3A1 ASP 26 HA -0.23 -0.00 0.40 -0.75 4.63 4.05 1bp3A1 ASP 26 HB2 -0.02 0.36 0.25 -0.04 2.71 3.27 1bp3A1 ASP 26 HB3 -0.02 -0.06 0.12 -0.04 2.70 2.70 1bp3A1 THR 27 H 0.12 0.54 0.03 -0.55 8.28 8.42 1bp3A1 THR 27 HA 0.14 -0.04 0.27 -0.75 4.39 4.00 1bp3A1 THR 27 HB 0.27 0.32 0.15 -0.04 4.32 5.02 1bp3A1 THR 27 HG23 0.16 -0.02 -0.22 -0.04 1.22 1.10 1bp3A1 TYR 28 H 0.27 0.32 -0.46 -0.55 8.29 7.87 1bp3A1 TYR 28 HA 0.10 -0.07 0.48 -0.75 4.56 4.31 1bp3A1 TYR 28 HB2 0.05 -0.01 0.10 -0.04 3.06 3.15 1bp3A1 TYR 28 HB3 0.13 0.23 0.21 -0.04 2.98 3.51 1bp3A1 TYR 28 HD2 0.05 -0.04 -0.21 -0.04 7.15 6.91 1bp3A1 TYR 28 HE2 -0.08 0.01 -0.02 -0.04 6.85 6.72 1bp3A1 GLN 29 H 0.25 0.84 0.03 -0.55 8.47 9.05 1bp3A1 GLN 29 HA 0.21 -0.05 0.31 -0.75 4.36 4.08 1bp3A1 GLN 29 HB2 0.09 -0.04 0.10 -0.04 2.15 2.27 1bp3A1 GLN 29 HB3 -0.09 0.11 0.19 -0.04 2.02 2.19 1bp3A1 GLN 29 HG2 -0.02 -0.00 -0.10 -0.04 2.40 2.23 1bp3A1 GLN 29 HG3 0.07 -0.03 0.01 -0.04 2.39 2.40 1bp3A1 GLN 29 HE21 0.06 -0.03 -0.01 -0.04 6.97 6.95 1bp3A1 GLN 29 HE22 0.16 0.01 -0.00 -0.04 7.69 7.81 1bp3A1 GLU 30 H 0.08 0.91 -0.07 -0.55 8.60 8.97 1bp3A1 GLU 30 HA 0.06 -0.06 0.24 -0.75 4.29 3.77 1bp3A1 GLU 30 HB2 0.07 -0.06 -0.04 -0.04 2.09 2.02 1bp3A1 GLU 30 HB3 0.14 0.18 0.16 -0.04 1.99 2.42 1bp3A1 GLU 30 HG2 0.11 0.03 -0.11 -0.04 2.34 2.33 1bp3A1 GLU 30 HG3 0.06 -0.06 0.00 -0.04 2.34 2.31 1bp3A1 PHE 31 H 0.22 1.01 0.04 -0.55 8.34 9.05 1bp3A1 PHE 31 HA 0.18 -0.08 0.44 -0.75 4.62 4.41 1bp3A1 PHE 31 HB2 -0.02 -0.06 0.08 -0.04 3.15 3.11 1bp3A1 PHE 31 HB3 -0.03 0.06 0.19 -0.04 3.06 3.24 1bp3A1 PHE 31 HD2 -0.09 0.08 -0.16 -0.04 7.28 7.07 1bp3A1 PHE 31 HE2 -0.14 -0.01 -0.02 -0.04 7.38 7.16 1bp3A1 PHE 31 HZ -0.03 0.04 0.07 -0.04 7.32 7.35 1bp3A1 GLU 32 H 0.06 0.70 0.12 -0.55 8.60 8.94 1bp3A1 GLU 32 HA 0.08 0.10 0.33 -0.75 4.29 4.05 1bp3A1 GLU 32 HB2 0.29 -0.05 0.09 -0.04 2.09 2.38 1bp3A1 GLU 32 HB3 -0.18 0.06 0.12 -0.04 1.99 1.94 1bp3A1 GLU 32 HG2 0.13 -0.01 -0.05 -0.04 2.34 2.38 1bp3A1 GLU 32 HG3 0.12 0.06 -0.34 -0.04 2.34 2.14 1bp3A1 GLU 33 H 0.06 0.46 -0.28 -0.55 8.60 8.30 1bp3A1 GLU 33 HA 0.02 -0.07 0.35 -0.75 4.29 3.83 1bp3A1 GLU 33 HB2 0.05 0.09 0.14 -0.04 2.09 2.33 1bp3A1 GLU 33 HB3 0.03 0.36 0.17 -0.04 1.99 2.51 1bp3A1 GLU 33 HG2 0.02 -0.06 -0.03 -0.04 2.34 2.23 1bp3A1 GLU 33 HG3 -0.00 -0.05 -0.06 -0.04 2.34 2.18 1bp3A1 ALA 34 H -0.01 0.36 -0.17 -0.55 8.40 8.03 1bp3A1 ALA 34 HA -0.19 0.08 0.81 -0.75 4.34 4.28 1bp3A1 ALA 34 HB3 -0.32 -0.04 0.06 -0.04 1.41 1.06 1bp3A1 TYR 35 H -0.05 0.59 0.18 -0.55 8.29 8.46 1bp3A1 TYR 35 HA -0.24 0.05 0.84 -0.75 4.56 4.45 1bp3A1 TYR 35 HB2 -0.93 0.01 0.02 -0.04 3.06 2.11 1bp3A1 TYR 35 HB3 -0.34 -0.10 0.08 -0.04 2.98 2.58 1bp3A1 TYR 35 HD2 -0.49 0.12 0.10 -0.04 7.15 6.84 1bp3A1 TYR 35 HE2 -0.14 0.01 -0.01 -0.04 6.85 6.67 1bp3A1 ILE 36 H -0.11 0.04 0.11 -0.55 8.25 7.74 1bp3A1 ILE 36 HA -0.11 -0.13 0.25 -0.75 4.18 3.44 1bp3A1 ILE 36 HB -0.36 0.40 -0.42 -0.04 1.89 1.47 1bp3A1 ILE 36 HG12 -0.07 -0.07 -0.24 -0.04 1.49 1.06 1bp3A1 ILE 36 HG13 -0.05 0.00 -0.21 -0.04 1.21 0.91 1bp3A1 ILE 36 HG23 -0.78 -0.01 0.08 -0.04 0.93 0.18 1bp3A1 ILE 36 HD13 -0.03 -0.02 -0.04 -0.04 0.88 0.75 1bp3A1 PRO 37 HA -0.02 0.35 0.91 -0.51 4.44 5.17 1bp3A1 PRO 37 HB2 -0.03 -0.10 -0.09 -0.04 2.28 2.02 1bp3A1 PRO 37 HB3 -0.05 0.38 -0.08 -0.04 2.02 2.23 1bp3A1 PRO 37 HG2 -0.07 -0.09 0.01 -0.04 2.03 1.84 1bp3A1 PRO 37 HG3 -0.11 0.26 -0.19 -0.04 2.03 1.94 1bp3A1 PRO 37 HD2 -0.07 -0.07 0.12 -0.04 3.68 3.63 1bp3A1 PRO 37 HD3 -0.11 -0.13 -0.00 -0.04 3.65 3.36 1bp3A1 LYS 38 H -0.01 -0.04 -0.03 -0.55 8.42 7.78 1bp3A1 LYS 38 HA 0.03 0.42 1.21 -0.75 4.32 5.22 1bp3A1 LYS 38 HB2 -0.01 -0.05 0.11 -0.04 1.87 1.88 1bp3A1 LYS 38 HB3 0.00 -0.01 0.11 -0.04 1.79 1.85 1bp3A1 LYS 38 HG2 -0.00 0.07 -0.35 -0.04 1.46 1.14 1bp3A1 LYS 38 HG3 -0.00 -0.02 -0.04 -0.04 1.46 1.36 1bp3A1 LYS 38 HD2 0.01 -0.06 -0.00 -0.04 1.69 1.60 1bp3A1 LYS 38 HD3 0.02 0.04 0.13 -0.04 1.68 1.84 1bp3A1 LYS 38 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 1bp3A1 LYS 38 HE3 0.02 -0.05 0.01 -0.04 2.99 2.94 1bp3A1 GLU 39 H 0.00 0.16 0.14 -0.55 8.60 8.36 1bp3A1 GLU 39 HA 0.01 0.15 0.41 -0.75 4.29 4.11 1bp3A1 GLU 39 HB2 0.00 0.02 0.11 -0.04 2.09 2.18 1bp3A1 GLU 39 HB3 0.00 -0.04 0.12 -0.04 1.99 2.03 1bp3A1 GLU 39 HG2 0.00 0.00 0.02 -0.04 2.34 2.33 1bp3A1 GLU 39 HG3 0.01 -0.00 -0.06 -0.04 2.34 2.24 1bp3A1 GLN 40 H 0.01 -0.08 -0.33 -0.55 8.47 7.52 1bp3A1 GLN 40 HA 0.02 0.11 0.30 -0.75 4.36 4.04 1bp3A1 GLN 40 HB2 -0.00 -0.08 0.01 -0.04 2.15 2.03 1bp3A1 GLN 40 HB3 -0.01 0.06 -0.20 -0.04 2.02 1.83 1bp3A1 GLN 40 HG2 0.02 0.02 0.00 -0.04 2.40 2.41 1bp3A1 GLN 40 HG3 0.01 0.01 -0.01 -0.04 2.39 2.36 1bp3A1 GLN 40 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.87 1bp3A1 GLN 40 HE22 0.03 0.01 -0.01 -0.04 7.69 7.67 1bp3A1 LYS 41 H 0.05 0.15 -0.66 -0.55 8.42 7.40 1bp3A1 LYS 41 HA 0.14 0.19 0.17 -0.75 4.32 4.07 1bp3A1 LYS 41 HB2 0.41 -0.04 0.06 -0.04 1.87 2.26 1bp3A1 LYS 41 HB3 0.16 0.15 0.04 -0.04 1.79 2.09 1bp3A1 LYS 41 HG2 0.06 0.09 -0.21 -0.04 1.46 1.37 1bp3A1 LYS 41 HG3 0.06 -0.16 -0.01 -0.04 1.46 1.31 1bp3A1 LYS 41 HD2 0.01 -0.06 0.01 -0.04 1.69 1.61 1bp3A1 LYS 41 HD3 0.05 0.16 0.04 -0.04 1.68 1.89 1bp3A1 LYS 41 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 1bp3A1 LYS 41 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.87 1bp3A1 TYR 42 H 0.29 0.15 -0.04 -0.55 8.29 8.14 1bp3A1 TYR 42 HA -0.10 0.07 0.65 -0.75 4.56 4.43 1bp3A1 TYR 42 HB2 -0.14 0.05 0.12 -0.04 3.06 3.04 1bp3A1 TYR 42 HB3 -0.48 -0.04 0.12 -0.04 2.98 2.54 1bp3A1 TYR 42 HD2 -0.17 -0.07 -0.12 -0.04 7.15 6.75 1bp3A1 TYR 42 HE2 0.25 0.03 -0.05 -0.04 6.85 7.04 1bp3A1 SER 43 H 0.12 0.66 0.18 -0.55 8.46 8.87 1bp3A1 SER 43 HA 0.01 0.07 0.55 -0.75 4.49 4.37 1bp3A1 SER 43 HB2 0.08 -0.10 0.07 -0.04 3.95 3.96 1bp3A1 SER 43 HB3 0.05 0.03 0.08 -0.04 3.93 4.05 1bp3A1 PHE 44 H 0.12 0.19 0.01 -0.55 8.34 8.11 1bp3A1 PHE 44 HA 0.06 0.06 0.33 -0.75 4.62 4.32 1bp3A1 PHE 44 HB2 -0.07 0.07 0.05 -0.04 3.15 3.15 1bp3A1 PHE 44 HB3 -0.01 0.00 0.04 -0.04 3.06 3.05 1bp3A1 PHE 44 HD2 -0.41 0.05 -0.25 -0.04 7.28 6.63 1bp3A1 PHE 44 HE2 -1.26 0.03 -0.08 -0.04 7.38 6.02 1bp3A1 PHE 44 HZ -1.30 -0.01 -0.06 -0.04 7.32 5.92 1bp3A1 LEU 45 H -0.61 0.14 -0.85 -0.55 8.37 6.50 1bp3A1 LEU 45 HA -0.10 0.05 0.55 -0.75 4.35 4.09 1bp3A1 LEU 45 HB2 -1.86 -0.06 -0.13 -0.04 1.64 -0.45 1bp3A1 LEU 45 HB3 -0.41 0.12 -0.03 -0.04 1.64 1.28 1bp3A1 LEU 45 HG -0.04 0.00 0.00 -0.04 1.64 1.56 1bp3A1 LEU 45 HD13 0.10 -0.00 -0.04 -0.04 0.93 0.94 1bp3A1 LEU 45 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.79 1bp3A1 GLN 46 H -0.07 0.27 -0.69 -0.55 8.47 7.44 1bp3A1 GLN 46 HA -0.01 0.03 0.39 -0.75 4.36 4.01 1bp3A1 GLN 46 HB2 0.02 -0.05 0.19 -0.04 2.15 2.27 1bp3A1 GLN 46 HB3 0.03 0.12 0.13 -0.04 2.02 2.26 1bp3A1 GLN 46 HG2 0.02 0.02 -0.33 -0.04 2.40 2.07 1bp3A1 GLN 46 HG3 0.03 -0.03 -0.01 -0.04 2.39 2.34 1bp3A1 GLN 46 HE21 0.04 -0.06 -0.02 -0.04 6.97 6.89 1bp3A1 GLN 46 HE22 0.03 0.02 -0.04 -0.04 7.69 7.66 1bp3A1 ASN 47 H 0.02 0.33 -0.09 -0.55 8.53 8.24 1bp3A1 ASN 47 HA 0.02 0.15 0.44 -0.75 4.76 4.61 1bp3A1 ASN 47 HB2 0.02 -0.06 -0.18 -0.04 2.88 2.62 1bp3A1 ASN 47 HB3 0.02 -0.09 -0.00 -0.04 2.79 2.69 1bp3A1 ASN 47 HD21 0.01 -0.07 0.10 -0.04 7.03 7.02 1bp3A1 ASN 47 HD22 0.01 0.40 0.21 -0.04 7.74 8.32 1bp3A1 PRO 48 HA 0.05 0.07 0.33 -0.51 4.44 4.38 1bp3A1 PRO 48 HB2 0.04 -0.09 0.07 -0.04 2.28 2.26 1bp3A1 PRO 48 HB3 0.04 0.08 0.04 -0.04 2.02 2.14 1bp3A1 PRO 48 HG2 0.03 0.04 0.07 -0.04 2.03 2.13 1bp3A1 PRO 48 HG3 0.03 0.07 0.08 -0.04 2.03 2.18 1bp3A1 PRO 48 HD2 0.02 0.10 0.20 -0.04 3.68 3.96 1bp3A1 PRO 48 HD3 0.03 0.19 0.13 -0.04 3.65 3.96 1bp3A1 GLN 49 H 0.04 0.02 -0.27 -0.55 8.47 7.72 1bp3A1 GLN 49 HA 0.06 0.01 0.32 -0.75 4.36 4.00 1bp3A1 GLN 49 HB2 0.04 -0.03 0.05 -0.04 2.15 2.17 1bp3A1 GLN 49 HB3 0.05 -0.10 0.08 -0.04 2.02 2.02 1bp3A1 GLN 49 HG2 0.05 0.01 -0.00 -0.04 2.40 2.41 1bp3A1 GLN 49 HG3 0.04 -0.02 -0.00 -0.04 2.39 2.37 1bp3A1 GLN 49 HE21 0.09 -0.00 -0.18 -0.04 6.97 6.83 1bp3A1 GLN 49 HE22 0.07 -0.00 -0.20 -0.04 7.69 7.51 1bp3A1 THR 50 H 0.07 0.05 -0.00 -0.55 8.28 7.86 1bp3A1 THR 50 HA 0.12 -0.03 0.43 -0.75 4.39 4.16 1bp3A1 THR 50 HB 0.15 -0.00 0.04 -0.04 4.32 4.47 1bp3A1 THR 50 HG23 0.09 -0.03 0.05 -0.04 1.22 1.28 1bp3A1 SER 51 H 0.10 -0.02 -0.13 -0.55 8.46 7.87 1bp3A1 SER 51 HA 0.34 0.16 0.51 -0.75 4.49 4.75 1bp3A1 SER 51 HB2 0.09 -0.10 0.04 -0.04 3.95 3.93 1bp3A1 SER 51 HB3 0.08 -0.02 -0.12 -0.04 3.93 3.82 1bp3A1 LEU 52 H 0.12 0.37 -0.14 -0.55 8.37 8.18 1bp3A1 LEU 52 HA 0.12 -0.03 0.49 -0.75 4.35 4.17 1bp3A1 LEU 52 HB2 0.10 0.15 0.02 -0.04 1.64 1.87 1bp3A1 LEU 52 HB3 0.08 -0.04 -0.06 -0.04 1.64 1.58 1bp3A1 LEU 52 HG 0.06 -0.02 -0.02 -0.04 1.64 1.62 1bp3A1 LEU 52 HD13 0.08 -0.02 -0.05 -0.04 0.93 0.91 1bp3A1 LEU 52 HD23 0.07 0.09 -0.03 -0.04 0.89 0.97 1bp3A1 CYS 53 H 0.05 0.15 0.13 -0.55 8.50 8.28 1bp3A1 CYS 53 HA 0.05 0.28 0.97 -0.75 4.58 5.13 1bp3A1 CYS 53 HB2 -0.17 -0.00 -0.10 -0.04 2.97 2.66 1bp3A1 CYS 53 HB3 -0.35 -0.11 -0.01 -0.04 2.97 2.46 1bp3A1 PHE 54 H 0.25 0.22 0.09 -0.55 8.34 8.34 1bp3A1 PHE 54 HA 0.01 0.11 0.26 -0.75 4.62 4.24 1bp3A1 PHE 54 HB2 -0.00 0.00 -0.21 -0.04 3.15 2.90 1bp3A1 PHE 54 HB3 0.05 0.05 -0.03 -0.04 3.06 3.09 1bp3A1 PHE 54 HD2 -0.20 0.03 -0.14 -0.04 7.28 6.93 1bp3A1 PHE 54 HE2 -0.75 0.13 -0.06 -0.04 7.38 6.66 1bp3A1 PHE 54 HZ -2.52 0.01 -0.01 -0.04 7.32 4.75 1bp3A1 SER 55 H -1.07 0.06 -0.55 -0.55 8.46 6.35 1bp3A1 SER 55 HA -0.22 0.10 0.49 -0.75 4.49 4.11 1bp3A1 SER 55 HB2 -0.17 0.06 0.14 -0.04 3.95 3.94 1bp3A1 SER 55 HB3 -0.45 0.06 0.01 -0.04 3.93 3.50 1bp3A1 GLU 56 H -0.08 0.22 -0.68 -0.55 8.60 7.52 1bp3A1 GLU 56 HA -0.04 0.22 0.83 -0.75 4.29 4.55 1bp3A1 GLU 56 HB2 -0.01 -0.04 0.13 -0.04 2.09 2.14 1bp3A1 GLU 56 HB3 -0.04 0.00 -0.03 -0.04 1.99 1.88 1bp3A1 GLU 56 HG2 0.01 0.00 -0.23 -0.04 2.34 2.08 1bp3A1 GLU 56 HG3 0.02 -0.06 -0.12 -0.04 2.34 2.13 1bp3A1 SER 57 H -0.01 0.22 0.09 -0.55 8.46 8.22 1bp3A1 SER 57 HA 0.02 0.11 0.53 -0.75 4.49 4.40 1bp3A1 SER 57 HB2 0.04 -0.03 0.13 -0.04 3.95 4.06 1bp3A1 SER 57 HB3 0.05 -0.00 0.10 -0.04 3.93 4.04 1bp3A1 ILE 58 H -0.00 0.12 -0.60 -0.55 8.25 7.23 1bp3A1 ILE 58 HA 0.01 0.15 0.74 -0.75 4.18 4.32 1bp3A1 ILE 58 HB 0.01 0.01 -0.07 -0.04 1.89 1.78 1bp3A1 ILE 58 HG12 0.00 -0.03 -0.06 -0.04 1.49 1.36 1bp3A1 ILE 58 HG13 0.01 0.12 -0.05 -0.04 1.21 1.25 1bp3A1 ILE 58 HG23 0.01 0.00 -0.17 -0.04 0.93 0.73 1bp3A1 ILE 58 HD13 -0.02 -0.03 -0.13 -0.04 0.88 0.65 1bp3A1 PRO 59 HA 0.00 0.11 0.50 -0.51 4.44 4.54 1bp3A1 PRO 59 HB2 -0.02 0.01 0.03 -0.04 2.28 2.26 1bp3A1 PRO 59 HB3 -0.01 0.04 0.02 -0.04 2.02 2.03 1bp3A1 PRO 59 HG2 -0.04 -0.02 0.10 -0.04 2.03 2.02 1bp3A1 PRO 59 HG3 -0.03 0.04 0.03 -0.04 2.03 2.03 1bp3A1 PRO 59 HD2 -0.01 0.05 0.16 -0.04 3.68 3.84 1bp3A1 PRO 59 HD3 -0.00 0.24 0.02 -0.04 3.65 3.87 1bp3A1 THR 60 H 0.02 0.29 0.28 -0.55 8.28 8.32 1bp3A1 THR 60 HA 0.04 0.12 0.75 -0.75 4.39 4.55 1bp3A1 THR 60 HB 0.23 0.00 0.04 -0.04 4.32 4.55 1bp3A1 THR 60 HG23 0.06 0.06 -0.05 -0.04 1.22 1.25 1bp3A1 PRO 61 HA 0.00 0.02 0.36 -0.51 4.44 4.30 1bp3A1 PRO 61 HB2 -0.01 0.01 -0.06 -0.04 2.28 2.18 1bp3A1 PRO 61 HB3 -0.05 0.02 -0.22 -0.04 2.02 1.73 1bp3A1 PRO 61 HG2 -0.31 0.06 0.13 -0.04 2.03 1.87 1bp3A1 PRO 61 HG3 -0.12 0.06 0.07 -0.04 2.03 2.00 1bp3A1 PRO 61 HD2 0.10 0.11 0.20 -0.04 3.68 4.05 1bp3A1 PRO 61 HD3 -0.05 0.19 0.29 -0.04 3.65 4.04 1bp3A1 SER 62 H 0.01 0.05 0.07 -0.55 8.46 8.05 1bp3A1 SER 62 HA 0.04 0.26 0.87 -0.75 4.49 4.91 1bp3A1 SER 62 HB2 0.02 -0.01 0.17 -0.04 3.95 4.09 1bp3A1 SER 62 HB3 0.02 0.13 -0.11 -0.04 3.93 3.93 1bp3A1 ASN 63 H 0.02 0.37 0.01 -0.55 8.53 8.39 1bp3A1 ASN 63 HA 0.01 0.17 0.49 -0.75 4.76 4.68 1bp3A1 ASN 63 HB2 0.00 -0.04 0.11 -0.04 2.88 2.91 1bp3A1 ASN 63 HB3 0.01 0.21 -0.19 -0.04 2.79 2.77 1bp3A1 ASN 63 HD21 -0.00 -0.02 -0.05 -0.04 7.03 6.91 1bp3A1 ASN 63 HD22 -0.00 0.15 -0.08 -0.04 7.74 7.77 1bp3A1 ARG 64 H 0.00 0.17 0.06 -0.55 8.46 8.15 1bp3A1 ARG 64 HA 0.01 0.17 0.27 -0.75 4.34 4.03 1bp3A1 ARG 64 HB2 0.00 0.03 0.16 -0.04 1.90 2.05 1bp3A1 ARG 64 HB3 -0.00 -0.13 0.20 -0.04 1.80 1.82 1bp3A1 ARG 64 HG2 -0.00 0.05 -0.02 -0.04 1.67 1.66 1bp3A1 ARG 64 HG3 -0.00 0.04 0.01 -0.04 1.67 1.68 1bp3A1 ARG 64 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 1bp3A1 ARG 64 HD3 -0.01 -0.06 0.02 -0.04 3.22 3.13 1bp3A1 GLU 65 H -0.01 0.12 0.03 -0.55 8.60 8.20 1bp3A1 GLU 65 HA -0.01 0.12 0.27 -0.75 4.29 3.92 1bp3A1 GLU 65 HB2 -0.01 -0.10 0.07 -0.04 2.09 2.00 1bp3A1 GLU 65 HB3 -0.01 0.10 0.02 -0.04 1.99 2.06 1bp3A1 GLU 65 HG2 -0.01 0.07 0.07 -0.04 2.34 2.43 1bp3A1 GLU 65 HG3 -0.00 -0.10 0.12 -0.04 2.34 2.31 1bp3A1 GLU 66 H -0.01 0.06 -0.20 -0.55 8.60 7.91 1bp3A1 GLU 66 HA -0.03 0.13 0.38 -0.75 4.29 4.01 1bp3A1 GLU 66 HB2 -0.03 0.06 0.12 -0.04 2.09 2.19 1bp3A1 GLU 66 HB3 -0.02 0.02 0.06 -0.04 1.99 2.01 1bp3A1 GLU 66 HG2 -0.01 -0.05 -0.08 -0.04 2.34 2.16 1bp3A1 GLU 66 HG3 -0.01 -0.02 -0.10 -0.04 2.34 2.17 1bp3A1 THR 67 H -0.02 0.83 -0.12 -0.55 8.28 8.42 1bp3A1 THR 67 HA -0.12 0.07 0.69 -0.75 4.39 4.28 1bp3A1 THR 67 HB 0.01 0.04 0.09 -0.04 4.32 4.42 1bp3A1 THR 67 HG23 -0.01 -0.01 0.05 -0.04 1.22 1.21 1bp3A1 GLN 68 H -0.04 0.33 -0.13 -0.55 8.47 8.09 1bp3A1 GLN 68 HA -0.05 0.12 0.58 -0.75 4.36 4.26 1bp3A1 GLN 68 HB2 -0.02 0.06 -0.17 -0.04 2.15 1.97 1bp3A1 GLN 68 HB3 -0.03 -0.03 0.01 -0.04 2.02 1.93 1bp3A1 GLN 68 HG2 -0.02 0.03 -0.00 -0.04 2.40 2.37 1bp3A1 GLN 68 HG3 -0.02 -0.01 -0.15 -0.04 2.39 2.17 1bp3A1 GLN 68 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.84 1bp3A1 GLN 68 HE22 -0.01 0.04 -0.06 -0.04 7.69 7.62 1bp3A1 GLN 69 H -0.06 -0.08 -0.55 -0.55 8.47 7.24 1bp3A1 GLN 69 HA -0.04 0.11 0.62 -0.75 4.36 4.30 1bp3A1 GLN 69 HB2 -0.04 -0.01 0.20 -0.04 2.15 2.25 1bp3A1 GLN 69 HB3 -0.04 -0.02 -0.03 -0.04 2.02 1.89 1bp3A1 GLN 69 HG2 -0.02 -0.00 0.00 -0.04 2.40 2.34 1bp3A1 GLN 69 HG3 -0.02 0.07 -0.15 -0.04 2.39 2.25 1bp3A1 GLN 69 HE21 -0.01 -0.03 -0.08 -0.04 6.97 6.81 1bp3A1 GLN 69 HE22 -0.01 0.02 -0.14 -0.04 7.69 7.52 1bp3A1 LYS 70 H -0.11 0.14 -0.18 -0.55 8.42 7.71 1bp3A1 LYS 70 HA -0.07 0.05 0.55 -0.75 4.32 4.09 1bp3A1 LYS 70 HB2 -0.20 0.05 0.03 -0.04 1.87 1.71 1bp3A1 LYS 70 HB3 -0.13 -0.07 -0.06 -0.04 1.79 1.49 1bp3A1 LYS 70 HG2 -0.11 0.06 0.06 -0.04 1.46 1.44 1bp3A1 LYS 70 HG3 -0.16 0.03 0.04 -0.04 1.46 1.33 1bp3A1 LYS 70 HD2 -0.10 -0.02 -0.03 -0.04 1.69 1.50 1bp3A1 LYS 70 HD3 -0.08 -0.02 -0.06 -0.04 1.68 1.49 1bp3A1 LYS 70 HE2 -0.07 -0.00 -0.03 -0.04 2.99 2.86 1bp3A1 LYS 70 HE3 -0.08 0.06 -0.04 -0.04 2.99 2.89 1bp3A1 SER 71 H -0.05 0.11 0.17 -0.55 8.46 8.15 1bp3A1 SER 71 HA -0.04 0.15 0.30 -0.75 4.49 4.15 1bp3A1 SER 71 HB2 -0.02 0.11 0.14 -0.04 3.95 4.15 1bp3A1 SER 71 HB3 -0.03 0.04 0.18 -0.04 3.93 4.07 1bp3A1 ASN 72 H -0.02 0.19 0.16 -0.55 8.53 8.32 1bp3A1 ASN 72 HA -0.00 0.08 0.32 -0.75 4.76 4.40 1bp3A1 ASN 72 HB2 0.01 -0.01 0.16 -0.04 2.88 3.00 1bp3A1 ASN 72 HB3 0.05 0.07 0.03 -0.04 2.79 2.90 1bp3A1 ASN 72 HD21 -0.02 0.04 -0.15 -0.04 7.03 6.85 1bp3A1 ASN 72 HD22 0.02 0.03 -0.02 -0.04 7.74 7.73 1bp3A1 LEU 73 H -0.00 0.07 -0.17 -0.55 8.37 7.72 1bp3A1 LEU 73 HA 0.01 0.10 0.57 -0.75 4.35 4.27 1bp3A1 LEU 73 HB2 0.01 0.01 0.15 -0.04 1.64 1.77 1bp3A1 LEU 73 HB3 0.00 0.00 0.04 -0.04 1.64 1.65 1bp3A1 LEU 73 HG 0.01 -0.07 0.03 -0.04 1.64 1.57 1bp3A1 LEU 73 HD13 0.02 0.05 0.09 -0.04 0.93 1.04 1bp3A1 LEU 73 HD23 0.02 0.03 0.08 -0.04 0.89 0.97 1bp3A1 GLU 74 H -0.03 -0.03 -0.24 -0.55 8.60 7.75 1bp3A1 GLU 74 HA -0.06 -0.01 0.26 -0.75 4.29 3.73 1bp3A1 GLU 74 HB2 -0.06 -0.12 0.12 -0.04 2.09 1.99 1bp3A1 GLU 74 HB3 -0.10 0.03 -0.11 -0.04 1.99 1.76 1bp3A1 GLU 74 HG2 -0.10 0.04 0.00 -0.04 2.34 2.24 1bp3A1 GLU 74 HG3 -0.09 -0.06 0.07 -0.04 2.34 2.21 1bp3A1 LEU 75 H -0.09 0.85 -0.28 -0.55 8.37 8.31 1bp3A1 LEU 75 HA -0.28 -0.03 0.48 -0.75 4.35 3.77 1bp3A1 LEU 75 HB2 -0.07 0.07 0.00 -0.04 1.64 1.60 1bp3A1 LEU 75 HB3 -0.15 -0.06 -0.04 -0.04 1.64 1.35 1bp3A1 LEU 75 HG -0.15 0.27 -0.18 -0.04 1.64 1.54 1bp3A1 LEU 75 HD13 -0.11 -0.02 -0.01 -0.04 0.93 0.74 1bp3A1 LEU 75 HD23 -0.52 -0.04 0.06 -0.04 0.89 0.35 1bp3A1 LEU 76 H -0.00 0.59 -0.12 -0.55 8.37 8.30 1bp3A1 LEU 76 HA 0.06 -0.04 0.33 -0.75 4.35 3.95 1bp3A1 LEU 76 HB2 0.02 0.15 0.20 -0.04 1.64 1.96 1bp3A1 LEU 76 HB3 0.02 -0.05 -0.06 -0.04 1.64 1.50 1bp3A1 LEU 76 HG 0.08 0.09 0.04 -0.04 1.64 1.81 1bp3A1 LEU 76 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.77 1bp3A1 LEU 76 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.85 1bp3A1 ARG 77 H -0.00 0.53 -0.19 -0.55 8.46 8.25 1bp3A1 ARG 77 HA 0.02 -0.00 0.38 -0.75 4.34 3.98 1bp3A1 ARG 77 HB2 -0.01 0.08 0.08 -0.04 1.90 2.01 1bp3A1 ARG 77 HB3 -0.02 0.14 0.11 -0.04 1.80 1.99 1bp3A1 ARG 77 HG2 0.01 -0.13 -0.21 -0.04 1.67 1.30 1bp3A1 ARG 77 HG3 0.01 0.00 -0.01 -0.04 1.67 1.63 1bp3A1 ARG 77 HD2 -0.05 0.02 0.01 -0.04 3.22 3.16 1bp3A1 ARG 77 HD3 -0.03 -0.07 -0.08 -0.04 3.22 3.01 1bp3A1 ILE 78 H 0.01 0.43 -0.11 -0.55 8.25 8.03 1bp3A1 ILE 78 HA 0.04 -0.03 0.36 -0.75 4.18 3.80 1bp3A1 ILE 78 HB 0.16 0.13 0.13 -0.04 1.89 2.26 1bp3A1 ILE 78 HG12 -0.01 -0.09 0.02 -0.04 1.49 1.36 1bp3A1 ILE 78 HG13 -0.04 0.26 0.16 -0.04 1.21 1.55 1bp3A1 ILE 78 HG23 0.17 -0.01 -0.10 -0.04 0.93 0.95 1bp3A1 ILE 78 HD13 -0.07 -0.01 0.03 -0.04 0.88 0.79 1bp3A1 SER 79 H 0.14 0.36 -0.26 -0.55 8.46 8.15 1bp3A1 SER 79 HA 0.04 -0.02 0.28 -0.75 4.49 4.04 1bp3A1 SER 79 HB2 0.05 0.11 0.09 -0.04 3.95 4.16 1bp3A1 SER 79 HB3 0.05 -0.06 0.09 -0.04 3.93 3.96 1bp3A1 LEU 80 H 0.04 0.34 -0.29 -0.55 8.37 7.91 1bp3A1 LEU 80 HA 0.02 -0.03 0.37 -0.75 4.35 3.95 1bp3A1 LEU 80 HB2 0.02 0.02 0.07 -0.04 1.64 1.71 1bp3A1 LEU 80 HB3 0.02 0.18 0.19 -0.04 1.64 2.00 1bp3A1 LEU 80 HG 0.03 -0.05 -0.14 -0.04 1.64 1.44 1bp3A1 LEU 80 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 1bp3A1 LEU 80 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1bp3A1 LEU 81 H 0.03 0.64 0.00 -0.55 8.37 8.49 1bp3A1 LEU 81 HA 0.00 -0.08 0.22 -0.75 4.35 3.74 1bp3A1 LEU 81 HB2 0.02 0.07 0.15 -0.04 1.64 1.84 1bp3A1 LEU 81 HB3 0.01 -0.03 -0.00 -0.04 1.64 1.58 1bp3A1 LEU 81 HG 0.02 0.40 -0.00 -0.04 1.64 2.02 1bp3A1 LEU 81 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.79 1bp3A1 LEU 81 HD23 0.03 -0.04 -0.06 -0.04 0.89 0.78 1bp3A1 LEU 82 H 0.03 0.83 -0.09 -0.55 8.37 8.59 1bp3A1 LEU 82 HA 0.09 -0.11 0.28 -0.75 4.35 3.86 1bp3A1 LEU 82 HB2 0.02 0.38 0.18 -0.04 1.64 2.17 1bp3A1 LEU 82 HB3 0.03 -0.06 0.04 -0.04 1.64 1.61 1bp3A1 LEU 82 HG 0.03 -0.04 0.03 -0.04 1.64 1.62 1bp3A1 LEU 82 HD13 0.00 -0.04 -0.34 -0.04 0.93 0.51 1bp3A1 LEU 82 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 1bp3A1 ILE 83 H 0.04 0.53 -0.07 -0.55 8.25 8.20 1bp3A1 ILE 83 HA 0.12 -0.07 0.33 -0.75 4.18 3.80 1bp3A1 ILE 83 HB 0.03 0.06 0.23 -0.04 1.89 2.17 1bp3A1 ILE 83 HG12 0.02 0.58 0.17 -0.04 1.49 2.22 1bp3A1 ILE 83 HG13 0.01 -0.11 -0.08 -0.04 1.21 0.99 1bp3A1 ILE 83 HG23 0.03 -0.07 -0.07 -0.04 0.93 0.79 1bp3A1 ILE 83 HD13 -0.02 -0.05 -0.04 -0.04 0.88 0.73 1bp3A1 GLN 84 H 0.02 0.53 0.06 -0.55 8.47 8.53 1bp3A1 GLN 84 HA 0.05 -0.04 0.37 -0.75 4.36 3.99 1bp3A1 GLN 84 HB2 -0.10 0.11 0.13 -0.04 2.15 2.25 1bp3A1 GLN 84 HB3 -0.05 -0.07 0.01 -0.04 2.02 1.88 1bp3A1 GLN 84 HG2 0.11 -0.05 0.01 -0.04 2.40 2.43 1bp3A1 GLN 84 HG3 0.05 0.01 0.04 -0.04 2.39 2.44 1bp3A1 GLN 84 HE21 0.07 -0.03 -0.05 -0.04 6.97 6.91 1bp3A1 GLN 84 HE22 0.08 -0.02 -0.03 -0.04 7.69 7.68 1bp3A1 SER 85 H -0.16 0.72 -0.08 -0.55 8.46 8.39 1bp3A1 SER 85 HA -0.55 -0.03 0.35 -0.75 4.49 3.51 1bp3A1 SER 85 HB2 -0.16 -0.06 0.04 -0.04 3.95 3.73 1bp3A1 SER 85 HB3 -0.02 0.22 0.01 -0.04 3.93 4.10 1bp3A1 TRP 86 H 0.24 0.61 -0.34 -0.55 7.97 7.93 1bp3A1 TRP 86 HA 0.10 -0.03 0.78 -0.75 4.62 4.71 1bp3A1 TRP 86 HB2 0.10 0.26 0.10 -0.04 3.23 3.65 1bp3A1 TRP 86 HB3 0.15 -0.12 0.11 -0.04 3.23 3.33 1bp3A1 TRP 86 HD1 -0.01 0.16 -0.05 -0.04 7.22 7.28 1bp3A1 TRP 86 HE1 -0.19 0.02 -0.07 -0.04 10.20 9.91 1bp3A1 TRP 86 HE3 -0.14 -0.08 0.08 -0.04 7.59 7.40 1bp3A1 TRP 86 HZ2 -0.07 -0.02 -0.30 -0.04 7.44 7.01 1bp3A1 TRP 86 HZ3 -0.21 -0.08 -0.08 -0.04 7.13 6.71 1bp3A1 TRP 86 HH2 -0.02 0.05 0.01 -0.04 7.19 7.19 1bp3A1 LEU 87 H 0.07 0.76 -0.19 -0.55 8.37 8.46 1bp3A1 LEU 87 HA 0.24 0.02 0.47 -0.75 4.35 4.32 1bp3A1 LEU 87 HB2 0.14 0.32 0.23 -0.04 1.64 2.28 1bp3A1 LEU 87 HB3 0.25 -0.12 -0.03 -0.04 1.64 1.71 1bp3A1 LEU 87 HG 0.13 0.17 0.00 -0.04 1.64 1.91 1bp3A1 LEU 87 HD13 0.15 -0.04 0.05 -0.04 0.93 1.05 1bp3A1 LEU 87 HD23 0.28 -0.03 -0.01 -0.04 0.89 1.08 1bp3A1 GLU 88 H -0.05 0.23 -0.14 -0.55 8.60 8.10 1bp3A1 GLU 88 HA -0.17 0.16 0.78 -0.75 4.29 4.31 1bp3A1 GLU 88 HB2 -0.18 0.06 0.10 -0.04 2.09 2.03 1bp3A1 GLU 88 HB3 -0.12 -0.05 0.00 -0.04 1.99 1.79 1bp3A1 GLU 88 HG2 0.09 -0.02 0.01 -0.04 2.34 2.38 1bp3A1 GLU 88 HG3 0.10 0.08 0.05 -0.04 2.34 2.53 1bp3A1 PRO 89 HA -0.87 0.04 0.46 -0.51 4.44 3.56 1bp3A1 PRO 89 HB2 -0.59 0.06 0.12 -0.04 2.28 1.82 1bp3A1 PRO 89 HB3 -0.77 0.00 0.14 -0.04 2.02 1.36 1bp3A1 PRO 89 HG2 -1.04 0.17 0.17 -0.04 2.03 1.29 1bp3A1 PRO 89 HG3 -0.69 -0.03 0.17 -0.04 2.03 1.44 1bp3A1 PRO 89 HD2 -0.24 0.12 0.04 -0.04 3.68 3.55 1bp3A1 PRO 89 HD3 -0.26 0.15 0.22 -0.04 3.65 3.72 1bp3A1 VAL 90 H -0.01 0.38 -0.32 -0.55 8.24 7.74 1bp3A1 VAL 90 HA 0.03 -0.06 0.29 -0.75 4.13 3.64 1bp3A1 VAL 90 HB 0.23 0.16 0.09 -0.04 2.12 2.57 1bp3A1 VAL 90 HG13 0.09 0.00 -0.19 -0.04 0.97 0.83 1bp3A1 VAL 90 HG23 -0.15 -0.03 0.02 -0.04 0.95 0.76 1bp3A1 GLN 91 H -0.36 0.57 -0.71 -0.55 8.47 7.42 1bp3A1 GLN 91 HA -0.07 0.05 0.50 -0.75 4.36 4.10 1bp3A1 GLN 91 HB2 -0.44 0.17 0.12 -0.04 2.15 1.95 1bp3A1 GLN 91 HB3 -0.04 -0.08 -0.00 -0.04 2.02 1.85 1bp3A1 GLN 91 HG2 -0.26 0.02 0.04 -0.04 2.40 2.15 1bp3A1 GLN 91 HG3 -0.25 -0.02 0.16 -0.04 2.39 2.24 1bp3A1 GLN 91 HE21 -0.33 -0.05 0.03 -0.04 6.97 6.57 1bp3A1 GLN 91 HE22 -0.30 0.04 0.05 -0.04 7.69 7.44 1bp3A1 PHE 92 H -0.31 0.56 0.21 -0.55 8.34 8.25 1bp3A1 PHE 92 HA -0.00 0.11 0.63 -0.75 4.62 4.61 1bp3A1 PHE 92 HB2 0.00 0.05 0.06 -0.04 3.15 3.22 1bp3A1 PHE 92 HB3 0.01 -0.04 0.14 -0.04 3.06 3.13 1bp3A1 PHE 92 HD2 0.06 -0.02 -0.02 -0.04 7.28 7.26 1bp3A1 PHE 92 HE2 0.25 -0.01 -0.00 -0.04 7.38 7.58 1bp3A1 PHE 92 HZ -0.00 -0.01 -0.00 -0.04 7.32 7.26 1bp3A1 LEU 93 H 0.01 0.17 -0.32 -0.55 8.37 7.68 1bp3A1 LEU 93 HA -0.16 0.02 0.54 -0.75 4.35 3.99 1bp3A1 LEU 93 HB2 -0.02 0.00 0.02 -0.04 1.64 1.60 1bp3A1 LEU 93 HB3 -0.57 0.02 0.03 -0.04 1.64 1.08 1bp3A1 LEU 93 HG -0.36 -0.03 0.01 -0.04 1.64 1.23 1bp3A1 LEU 93 HD13 -0.01 0.05 -0.14 -0.04 0.93 0.78 1bp3A1 LEU 93 HD23 -0.03 0.00 -0.12 -0.04 0.89 0.70 1bp3A1 ARG 94 H 0.07 0.24 -0.60 -0.55 8.46 7.62 1bp3A1 ARG 94 HA 0.22 0.06 0.24 -0.75 4.34 4.11 1bp3A1 ARG 94 HB2 0.07 0.03 -0.02 -0.04 1.90 1.94 1bp3A1 ARG 94 HB3 0.09 0.00 -0.01 -0.04 1.80 1.84 1bp3A1 ARG 94 HG2 0.13 -0.01 0.06 -0.04 1.67 1.80 1bp3A1 ARG 94 HG3 0.07 0.21 0.04 -0.04 1.67 1.95 1bp3A1 ARG 94 HD2 0.07 -0.05 0.04 -0.04 3.22 3.24 1bp3A1 ARG 94 HD3 0.03 -0.02 0.09 -0.04 3.22 3.28 1bp3A1 SER 95 H 0.03 0.18 -0.39 -0.55 8.46 7.73 1bp3A1 SER 95 HA 0.03 0.05 0.33 -0.75 4.49 4.15 1bp3A1 SER 95 HB2 -0.00 0.02 -0.00 -0.04 3.95 3.92 1bp3A1 SER 95 HB3 0.02 0.01 0.08 -0.04 3.93 4.00 1bp3A1 VAL 96 H -0.11 0.06 -0.22 -0.55 8.24 7.42 1bp3A1 VAL 96 HA -0.05 0.00 0.27 -0.75 4.13 3.60 1bp3A1 VAL 96 HB -0.77 0.13 0.20 -0.04 2.12 1.64 1bp3A1 VAL 96 HG13 -0.26 -0.01 -0.08 -0.04 0.97 0.58 1bp3A1 VAL 96 HG23 -0.25 -0.05 0.09 -0.04 0.95 0.70 1bp3A1 PHE 97 H -0.29 0.58 -0.00 -0.55 8.34 8.07 1bp3A1 PHE 97 HA 0.05 -0.02 0.31 -0.75 4.62 4.21 1bp3A1 PHE 97 HB2 0.02 0.03 -0.04 -0.04 3.15 3.12 1bp3A1 PHE 97 HB3 0.03 0.02 0.02 -0.04 3.06 3.09 1bp3A1 PHE 97 HD2 0.00 -0.01 -0.15 -0.04 7.28 7.08 1bp3A1 PHE 97 HE2 -0.09 -0.00 -0.06 -0.04 7.38 7.19 1bp3A1 PHE 97 HZ -0.58 -0.01 -0.04 -0.04 7.32 6.65 1bp3A1 ALA 98 H 0.12 0.47 -0.50 -0.55 8.40 7.95 1bp3A1 ALA 98 HA 0.11 0.00 0.65 -0.75 4.34 4.36 1bp3A1 ALA 98 HB3 0.08 0.01 0.11 -0.04 1.41 1.56 1bp3A1 ASN 99 H 0.07 0.39 0.07 -0.55 8.53 8.51 1bp3A1 ASN 99 HA 0.06 0.14 0.61 -0.75 4.76 4.82 1bp3A1 ASN 99 HB2 0.06 -0.02 0.08 -0.04 2.88 2.96 1bp3A1 ASN 99 HB3 0.07 0.02 0.11 -0.04 2.79 2.95 1bp3A1 ASN 99 HD21 0.04 -0.02 0.06 -0.04 7.03 7.06 1bp3A1 ASN 99 HD22 0.06 -0.01 0.13 -0.04 7.74 7.89 1bp3A1 SER 100 H 0.11 0.21 -0.93 -0.55 8.46 7.30 1bp3A1 SER 100 HA 0.10 -0.02 0.52 -0.75 4.49 4.33 1bp3A1 SER 100 HB2 0.15 0.15 0.12 -0.04 3.95 4.33 1bp3A1 SER 100 HB3 0.13 -0.13 0.04 -0.04 3.93 3.93 1bp3A1 LEU 101 H 0.06 0.22 0.22 -0.55 8.37 8.32 1bp3A1 LEU 101 HA -0.00 0.06 0.26 -0.75 4.35 3.91 1bp3A1 LEU 101 HB2 0.03 -0.01 0.15 -0.04 1.64 1.76 1bp3A1 LEU 101 HB3 0.01 -0.01 -0.05 -0.04 1.64 1.55 1bp3A1 LEU 101 HG -0.01 -0.02 0.05 -0.04 1.64 1.62 1bp3A1 LEU 101 HD13 0.01 0.02 0.04 -0.04 0.93 0.97 1bp3A1 LEU 101 HD23 0.00 0.00 0.02 -0.04 0.89 0.88 1bp3A1 VAL 102 H 0.06 -0.01 -0.61 -0.55 8.24 7.14 1bp3A1 VAL 102 HA 0.07 -0.02 0.43 -0.75 4.13 3.84 1bp3A1 VAL 102 HB 0.10 -0.01 0.02 -0.04 2.12 2.19 1bp3A1 VAL 102 HG13 0.06 -0.01 -0.01 -0.04 0.97 0.97 1bp3A1 VAL 102 HG23 0.05 -0.01 -0.07 -0.04 0.95 0.87 1bp3A1 TYR 103 H 0.17 0.10 0.24 -0.55 8.29 8.25 1bp3A1 TYR 103 HA 0.02 0.08 0.50 -0.75 4.56 4.41 1bp3A1 TYR 103 HB2 0.01 0.09 0.19 -0.04 3.06 3.31 1bp3A1 TYR 103 HB3 0.01 -0.00 0.05 -0.04 2.98 3.00 1bp3A1 TYR 103 HD2 0.02 -0.03 0.07 -0.04 7.15 7.17 1bp3A1 TYR 103 HE2 0.01 -0.00 0.02 -0.04 6.85 6.84 1bp3A1 GLY 104 H 0.14 0.14 0.13 -0.55 8.43 8.29 1bp3A1 GLY 104 HA2 -0.15 -0.03 0.34 -0.51 4.01 3.66 1bp3A1 GLY 104 HA3 -0.07 0.19 0.61 -0.51 4.01 4.23 1bp3A1 ALA 105 H 0.09 0.29 -0.60 -0.55 8.40 7.64 1bp3A1 ALA 105 HA 0.02 -0.00 0.35 -0.75 4.34 3.95 1bp3A1 ALA 105 HB3 0.14 0.08 0.22 -0.04 1.41 1.80 1bp3A1 SER 106 H 0.11 0.14 0.04 -0.55 8.46 8.21 1bp3A1 SER 106 HA 0.09 0.05 0.35 -0.75 4.49 4.22 1bp3A1 SER 106 HB2 0.10 -0.17 0.12 -0.04 3.95 3.96 1bp3A1 SER 106 HB3 0.08 0.01 0.11 -0.04 3.93 4.09 1bp3A1 ASP 107 H 0.06 0.00 -0.13 -0.55 8.40 7.79 1bp3A1 ASP 107 HA 0.03 0.00 0.28 -0.75 4.63 4.18 1bp3A1 ASP 107 HB2 -0.04 -0.00 0.05 -0.04 2.71 2.68 1bp3A1 ASP 107 HB3 -0.02 0.01 0.01 -0.04 2.70 2.65 1bp3A1 SER 108 H -0.01 0.68 -0.27 -0.55 8.46 8.31 1bp3A1 SER 108 HA -0.03 -0.04 0.57 -0.75 4.49 4.24 1bp3A1 SER 108 HB2 -0.05 -0.13 0.01 -0.04 3.95 3.74 1bp3A1 SER 108 HB3 -0.05 -0.08 0.10 -0.04 3.93 3.85 1bp3A1 ASN 109 H -0.00 0.23 0.12 -0.55 8.53 8.33 1bp3A1 ASN 109 HA 0.02 0.13 0.57 -0.75 4.76 4.73 1bp3A1 ASN 109 HB2 0.03 0.17 0.17 -0.04 2.88 3.20 1bp3A1 ASN 109 HB3 0.03 -0.14 0.25 -0.04 2.79 2.90 1bp3A1 ASN 109 HD21 0.06 -0.05 0.03 -0.04 7.03 7.03 1bp3A1 ASN 109 HD22 0.05 0.15 0.03 -0.04 7.74 7.93 1bp3A1 VAL 110 H -0.09 0.45 0.30 -0.55 8.24 8.35 1bp3A1 VAL 110 HA -0.09 -0.01 0.27 -0.75 4.13 3.54 1bp3A1 VAL 110 HB -0.17 0.00 0.08 -0.04 2.12 1.99 1bp3A1 VAL 110 HG13 -0.19 -0.01 -0.10 -0.04 0.97 0.64 1bp3A1 VAL 110 HG23 -0.82 0.05 0.10 -0.04 0.95 0.23 1bp3A1 TYR 111 H 0.14 0.10 -0.34 -0.55 8.29 7.65 1bp3A1 TYR 111 HA 0.01 0.10 0.47 -0.75 4.56 4.38 1bp3A1 TYR 111 HB2 0.01 0.05 0.04 -0.04 3.06 3.11 1bp3A1 TYR 111 HB3 0.01 -0.03 0.07 -0.04 2.98 2.99 1bp3A1 TYR 111 HD2 0.02 0.02 0.04 -0.04 7.15 7.19 1bp3A1 TYR 111 HE2 0.03 -0.01 0.00 -0.04 6.85 6.83 1bp3A1 ASP 112 H 0.01 0.66 -0.04 -0.55 8.40 8.48 1bp3A1 ASP 112 HA -0.15 0.04 0.46 -0.75 4.63 4.22 1bp3A1 ASP 112 HB2 -0.03 0.16 0.16 -0.04 2.71 2.96 1bp3A1 ASP 112 HB3 -0.05 -0.04 0.00 -0.04 2.70 2.58 1bp3A1 LEU 113 H -0.04 0.26 -0.16 -0.55 8.37 7.88 1bp3A1 LEU 113 HA -0.04 -0.02 0.31 -0.75 4.35 3.85 1bp3A1 LEU 113 HB2 -0.04 0.12 0.04 -0.04 1.64 1.73 1bp3A1 LEU 113 HB3 -0.04 -0.00 0.02 -0.04 1.64 1.57 1bp3A1 LEU 113 HG -0.04 -0.06 -0.04 -0.04 1.64 1.46 1bp3A1 LEU 113 HD13 -0.06 0.01 -0.22 -0.04 0.93 0.62 1bp3A1 LEU 113 HD23 -0.04 0.00 -0.04 -0.04 0.89 0.77 1bp3A1 LEU 114 H -0.02 0.44 -0.35 -0.55 8.37 7.90 1bp3A1 LEU 114 HA 0.01 0.00 0.36 -0.75 4.35 3.97 1bp3A1 LEU 114 HB2 0.04 0.10 0.10 -0.04 1.64 1.83 1bp3A1 LEU 114 HB3 0.07 0.04 -0.09 -0.04 1.64 1.61 1bp3A1 LEU 114 HG 0.11 -0.08 -0.02 -0.04 1.64 1.62 1bp3A1 LEU 114 HD13 0.17 0.02 -0.13 -0.04 0.93 0.94 1bp3A1 LEU 114 HD23 0.18 0.02 -0.05 -0.04 0.89 1.00 1bp3A1 LYS 115 H -0.14 0.43 -0.21 -0.55 8.42 7.95 1bp3A1 LYS 115 HA -0.11 0.00 0.47 -0.75 4.32 3.92 1bp3A1 LYS 115 HB2 -0.28 0.13 0.32 -0.04 1.87 2.01 1bp3A1 LYS 115 HB3 -0.16 -0.09 0.03 -0.04 1.79 1.53 1bp3A1 LYS 115 HG2 -0.69 0.09 0.07 -0.04 1.46 0.89 1bp3A1 LYS 115 HG3 -0.35 -0.07 0.03 -0.04 1.46 1.03 1bp3A1 LYS 115 HD2 -0.10 -0.03 0.15 -0.04 1.69 1.67 1bp3A1 LYS 115 HD3 -0.10 0.02 -0.01 -0.04 1.68 1.55 1bp3A1 LYS 115 HE2 -0.06 -0.00 0.01 -0.04 2.99 2.89 1bp3A1 LYS 115 HE3 -0.06 -0.03 0.01 -0.04 2.99 2.88 1bp3A1 ASP 116 H -0.08 0.84 -0.01 -0.55 8.40 8.61 1bp3A1 ASP 116 HA -0.05 -0.02 0.36 -0.75 4.63 4.16 1bp3A1 ASP 116 HB2 -0.05 -0.03 0.06 -0.04 2.71 2.65 1bp3A1 ASP 116 HB3 -0.04 0.14 0.19 -0.04 2.70 2.94 1bp3A1 LEU 117 H -0.04 0.72 0.02 -0.55 8.37 8.52 1bp3A1 LEU 117 HA -0.03 -0.09 0.29 -0.75 4.35 3.77 1bp3A1 LEU 117 HB2 -0.03 0.03 0.11 -0.04 1.64 1.71 1bp3A1 LEU 117 HB3 -0.03 0.10 0.07 -0.04 1.64 1.74 1bp3A1 LEU 117 HG -0.03 0.00 -0.12 -0.04 1.64 1.46 1bp3A1 LEU 117 HD13 -0.02 -0.04 0.06 -0.04 0.93 0.89 1bp3A1 LEU 117 HD23 -0.05 0.00 -0.11 -0.04 0.89 0.69 1bp3A1 GLU 118 H -0.03 0.50 -0.52 -0.55 8.60 8.01 1bp3A1 GLU 118 HA -0.01 -0.05 0.37 -0.75 4.29 3.85 1bp3A1 GLU 118 HB2 -0.02 0.38 0.24 -0.04 2.09 2.65 1bp3A1 GLU 118 HB3 -0.02 0.02 0.12 -0.04 1.99 2.07 1bp3A1 GLU 118 HG2 0.01 -0.09 0.04 -0.04 2.34 2.27 1bp3A1 GLU 118 HG3 0.02 -0.01 -0.02 -0.04 2.34 2.30 1bp3A1 GLU 119 H -0.03 0.51 0.02 -0.55 8.60 8.56 1bp3A1 GLU 119 HA -0.02 -0.01 0.44 -0.75 4.29 3.94 1bp3A1 ARG 120 H -0.04 0.39 -0.05 -0.55 8.46 8.21 1bp3A1 ARG 120 HA -0.06 -0.04 0.24 -0.75 4.34 3.73 1bp3A1 ARG 120 HB2 -0.05 0.17 0.14 -0.04 1.90 2.12 1bp3A1 ARG 120 HB3 -0.07 -0.02 0.04 -0.04 1.80 1.72 1bp3A1 ARG 120 HG2 -0.04 0.12 -0.09 -0.04 1.67 1.62 1bp3A1 ARG 120 HG3 -0.03 -0.04 -0.02 -0.04 1.67 1.53 1bp3A1 ARG 120 HD2 -0.04 0.01 -0.08 -0.04 3.22 3.07 1bp3A1 ARG 120 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.09 1bp3A1 ILE 121 H -0.04 0.52 -0.20 -0.55 8.25 7.98 1bp3A1 ILE 121 HA -0.07 -0.03 0.45 -0.75 4.18 3.76 1bp3A1 ILE 121 HB -0.01 0.15 0.08 -0.04 1.89 2.07 1bp3A1 ILE 121 HG12 -0.03 0.04 0.09 -0.04 1.49 1.55 1bp3A1 ILE 121 HG13 -0.01 0.01 -0.08 -0.04 1.21 1.08 1bp3A1 ILE 121 HG23 -0.00 -0.04 -0.08 -0.04 0.93 0.77 1bp3A1 ILE 121 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.79 1bp3A1 GLN 122 H -0.03 0.58 0.12 -0.55 8.47 8.60 1bp3A1 GLN 122 HA -0.01 0.01 0.46 -0.75 4.36 4.06 1bp3A1 GLN 122 HB2 -0.02 -0.01 0.14 -0.04 2.15 2.22 1bp3A1 GLN 122 HB3 -0.01 -0.06 0.09 -0.04 2.02 2.01 1bp3A1 GLN 122 HG2 0.00 -0.06 0.07 -0.04 2.40 2.37 1bp3A1 GLN 122 HG3 -0.01 0.44 0.23 -0.04 2.39 3.01 1bp3A1 GLN 122 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.85 1bp3A1 GLN 122 HE22 -0.00 0.04 -0.18 -0.04 7.69 7.51 1bp3A1 THR 123 H -0.04 0.50 -0.18 -0.55 8.28 8.00 1bp3A1 THR 123 HA -0.04 -0.04 0.31 -0.75 4.39 3.86 1bp3A1 THR 123 HB -0.08 0.41 0.14 -0.04 4.32 4.75 1bp3A1 THR 123 HG23 -0.07 -0.03 -0.13 -0.04 1.22 0.96 1bp3A1 LEU 124 H -0.12 0.66 0.10 -0.55 8.37 8.46 1bp3A1 LEU 124 HA -0.23 -0.06 0.24 -0.75 4.35 3.54 1bp3A1 LEU 124 HB2 -0.19 0.04 0.20 -0.04 1.64 1.66 1bp3A1 LEU 124 HB3 -0.28 -0.01 -0.01 -0.04 1.64 1.30 1bp3A1 LEU 124 HG -1.21 -0.05 -0.06 -0.04 1.64 0.28 1bp3A1 LEU 124 HD13 -0.29 0.07 -0.08 -0.04 0.93 0.59 1bp3A1 LEU 124 HD23 -0.31 -0.00 -0.08 -0.04 0.89 0.46 1bp3A1 MET 125 H -0.06 0.63 -0.39 -0.55 8.47 8.11 1bp3A1 MET 125 HA -0.01 -0.05 0.35 -0.75 4.52 4.06 1bp3A1 MET 125 HB2 -0.01 0.02 0.08 -0.04 2.15 2.20 1bp3A1 MET 125 HB3 -0.01 0.25 0.23 -0.04 2.03 2.46 1bp3A1 MET 125 HG2 0.00 -0.03 -0.18 -0.04 2.63 2.38 1bp3A1 MET 125 HG3 0.01 -0.05 0.03 -0.04 2.56 2.51 1bp3A1 MET 125 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 1bp3A1 GLY 126 H -0.03 0.78 0.15 -0.55 8.43 8.79 1bp3A1 GLY 126 HA2 -0.00 -0.04 0.39 -0.51 4.01 3.84 1bp3A1 GLY 126 HA3 -0.01 -0.03 0.35 -0.51 4.01 3.80 1bp3A1 ARG 127 H -0.03 0.55 -0.08 -0.55 8.46 8.35 1bp3A1 ARG 127 HA -0.00 -0.08 0.24 -0.75 4.34 3.74 1bp3A1 ARG 127 HB2 -0.03 0.00 0.04 -0.04 1.90 1.87 1bp3A1 ARG 127 HB3 -0.02 0.09 -0.05 -0.04 1.80 1.78 1bp3A1 ARG 127 HG2 0.01 -0.03 0.01 -0.04 1.67 1.62 1bp3A1 ARG 127 HG3 0.01 -0.03 0.13 -0.04 1.67 1.74 1bp3A1 ARG 127 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 1bp3A1 ARG 127 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1bp3A1 LEU 128 H 0.00 0.40 -0.89 -0.55 8.37 7.34 1bp3A1 LEU 128 HA 0.03 0.07 0.78 -0.75 4.35 4.47 1bp3A1 LEU 128 HB2 0.02 0.08 0.18 -0.04 1.64 1.88 1bp3A1 LEU 128 HB3 0.04 -0.13 0.17 -0.04 1.64 1.67 1bp3A1 LEU 128 HG 0.03 0.43 -0.03 -0.04 1.64 2.02 1bp3A1 LEU 128 HD13 0.12 -0.05 -0.10 -0.04 0.93 0.86 1bp3A1 LEU 128 HD23 0.10 -0.01 -0.13 -0.04 0.89 0.81 1bp3A1 GLU 129 H 0.01 0.11 -0.38 -0.55 8.60 7.80 1bp3A1 GLU 129 HA 0.01 0.20 1.00 -0.75 4.29 4.75 1bp3A1 GLU 129 HB2 0.01 0.20 0.29 -0.04 2.09 2.54 1bp3A1 GLU 129 HB3 0.01 -0.35 0.26 -0.04 1.99 1.87 1bp3A1 GLU 129 HG2 0.01 0.26 0.06 -0.04 2.34 2.63 1bp3A1 GLU 129 HG3 0.01 -0.10 0.09 -0.04 2.34 2.29 1bp3A1 ASP 130 H 0.01 0.19 0.18 -0.55 8.40 8.22 1bp3A1 ASP 130 HA 0.01 0.01 0.32 -0.75 4.63 4.22 1bp3A1 ASP 130 HB2 0.01 0.06 -0.17 -0.04 2.71 2.58 1bp3A1 ASP 130 HB3 0.01 0.03 0.21 -0.04 2.70 2.92 1bp3A1 GLY 131 H 0.01 -0.03 -0.19 -0.55 8.43 7.67 1bp3A1 GLY 131 HA2 0.01 0.02 0.27 -0.51 4.01 3.81 1bp3A1 GLY 131 HA3 0.01 0.11 0.70 -0.51 4.01 4.32 1bp3A1 SER 132 H 0.01 0.07 -0.01 -0.55 8.46 7.99 1bp3A1 SER 132 HA 0.01 0.12 0.69 -0.75 4.49 4.55 1bp3A1 PRO 133 HA 0.02 0.09 0.46 -0.51 4.44 4.50 1bp3A1 PRO 133 HB2 0.03 -0.07 0.02 -0.04 2.28 2.21 1bp3A1 PRO 133 HB3 -0.00 0.04 0.12 -0.04 2.02 2.14 1bp3A1 PRO 133 HG2 0.01 0.03 0.08 -0.04 2.03 2.12 1bp3A1 PRO 133 HG3 0.00 0.06 0.09 -0.04 2.03 2.15 1bp3A1 PRO 133 HD2 0.02 0.11 0.22 -0.04 3.68 3.99 1bp3A1 PRO 133 HD3 0.01 0.16 0.24 -0.04 3.65 4.02 1bp3A1 ARG 134 H 0.05 0.13 0.08 -0.55 8.46 8.17 1bp3A1 ARG 134 HA 0.06 0.32 0.87 -0.75 4.34 4.83 1bp3A1 ARG 134 HB2 0.06 0.02 0.20 -0.04 1.90 2.14 1bp3A1 ARG 134 HB3 0.04 0.07 0.02 -0.04 1.80 1.89 1bp3A1 ARG 134 HG2 0.05 0.02 0.03 -0.04 1.67 1.72 1bp3A1 ARG 134 HG3 0.04 -0.03 0.05 -0.04 1.67 1.69 1bp3A1 ARG 134 HD2 0.07 -0.01 0.01 -0.04 3.22 3.24 1bp3A1 ARG 134 HD3 0.09 -0.07 -0.01 -0.04 3.22 3.19 1bp3A1 THR 135 H 0.11 0.11 -0.71 -0.55 8.28 7.24 1bp3A1 THR 135 HA 0.73 0.03 0.36 -0.75 4.39 4.75 1bp3A1 THR 135 HB 0.09 -0.06 -0.03 -0.04 4.32 4.28 1bp3A1 THR 135 HG23 0.07 0.04 -0.11 -0.04 1.22 1.19 1bp3A1 GLY 136 H 0.24 0.15 -0.01 -0.55 8.43 8.25 1bp3A1 GLY 136 HA2 0.01 0.02 0.35 -0.51 4.01 3.89 1bp3A1 GLY 136 HA3 -0.06 0.06 0.51 -0.51 4.01 4.01 1bp3A1 GLN 137 H -0.29 0.16 0.03 -0.55 8.47 7.82 1bp3A1 GLN 137 HA -0.27 0.21 1.00 -0.75 4.36 4.54 1bp3A1 GLN 137 HB2 -0.15 -0.05 0.05 -0.04 2.15 1.96 1bp3A1 GLN 137 HB3 -0.17 -0.17 0.24 -0.04 2.02 1.88 1bp3A1 GLN 137 HG2 -0.11 0.01 -0.04 -0.04 2.40 2.23 1bp3A1 GLN 137 HG3 -0.10 -0.01 -0.01 -0.04 2.39 2.23 1bp3A1 GLN 137 HE21 -0.06 0.03 0.03 -0.04 6.97 6.93 1bp3A1 GLN 137 HE22 -0.05 -0.12 -0.01 -0.04 7.69 7.47 1bp3A1 ILE 138 H -0.22 0.10 0.13 -0.55 8.25 7.71 1bp3A1 ILE 138 HA -0.13 0.05 0.48 -0.75 4.18 3.83 1bp3A1 ILE 138 HB -0.09 -0.03 0.11 -0.04 1.89 1.84 1bp3A1 ILE 138 HG12 -0.03 -0.01 0.02 -0.04 1.49 1.43 1bp3A1 ILE 138 HG13 -0.05 0.04 0.09 -0.04 1.21 1.25 1bp3A1 ILE 138 HG23 -0.01 0.00 -0.30 -0.04 0.93 0.58 1bp3A1 ILE 138 HD13 -0.08 0.01 0.05 -0.04 0.88 0.82 1bp3A1 PHE 139 H 0.06 0.06 0.14 -0.55 8.34 8.05 1bp3A1 PHE 139 HA 0.01 0.20 0.75 -0.75 4.62 4.82 1bp3A1 PHE 139 HB2 0.01 -0.04 0.13 -0.04 3.15 3.21 1bp3A1 PHE 139 HB3 0.01 -0.02 0.02 -0.04 3.06 3.03 1bp3A1 PHE 139 HD2 0.01 0.03 -0.06 -0.04 7.28 7.21 1bp3A1 PHE 139 HE2 0.00 -0.05 -0.04 -0.04 7.38 7.25 1bp3A1 PHE 139 HZ 0.00 -0.03 -0.05 -0.04 7.32 7.20 1bp3A1 LYS 140 H 0.14 0.04 0.11 -0.55 8.42 8.16 1bp3A1 LYS 140 HA 0.09 0.13 0.54 -0.75 4.32 4.33 1bp3A1 GLN 141 H 0.07 0.14 0.11 -0.55 8.47 8.24 1bp3A1 GLN 141 HA 0.07 0.07 0.33 -0.75 4.36 4.07 1bp3A1 THR 142 H 0.06 0.26 0.27 -0.55 8.28 8.31 1bp3A1 THR 142 HA 0.09 0.05 0.33 -0.75 4.39 4.11 1bp3A1 THR 142 HB 0.03 -0.06 0.16 -0.04 4.32 4.42 1bp3A1 THR 142 HG23 0.04 0.05 0.00 -0.04 1.22 1.28 1bp3A1 TYR 143 H 0.20 0.53 0.40 -0.55 8.29 8.87 1bp3A1 TYR 143 HA 0.05 -0.00 0.52 -0.75 4.56 4.37 1bp3A1 TYR 143 HB2 0.03 0.04 0.03 -0.04 3.06 3.11 1bp3A1 TYR 143 HB3 0.03 -0.02 0.19 -0.04 2.98 3.14 1bp3A1 TYR 143 HD2 0.03 0.04 -0.24 -0.04 7.15 6.93 1bp3A1 TYR 143 HE2 0.01 -0.00 -0.05 -0.04 6.85 6.77 1bp3A1 SER 144 H 0.08 0.15 0.17 -0.55 8.46 8.32 1bp3A1 SER 144 HA 0.15 0.16 0.75 -0.75 4.49 4.80 1bp3A1 SER 144 HB2 0.17 -0.04 0.12 -0.04 3.95 4.16 1bp3A1 SER 144 HB3 0.11 0.02 -0.04 -0.04 3.93 3.99 1bp3A1 LYS 145 H 0.10 0.35 0.22 -0.55 8.42 8.53 1bp3A1 LYS 145 HA -0.17 0.08 0.55 -0.75 4.32 4.02 1bp3A1 LYS 145 HB2 0.02 0.09 -0.15 -0.04 1.87 1.79 1bp3A1 LYS 145 HB3 -0.03 0.03 -0.16 -0.04 1.79 1.59 1bp3A1 LYS 145 HG2 -0.19 0.11 -0.06 -0.04 1.46 1.28 1bp3A1 LYS 145 HG3 -0.01 -0.19 0.21 -0.04 1.46 1.43 1bp3A1 LYS 145 HD2 0.01 0.04 0.00 -0.04 1.69 1.70 1bp3A1 LYS 145 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.58 1bp3A1 LYS 145 HE2 -0.04 -0.02 0.07 -0.04 2.99 2.96 1bp3A1 LYS 145 HE3 0.05 -0.03 0.00 -0.04 2.99 2.98 1bp3A1 PHE 146 H 0.17 0.11 0.16 -0.55 8.34 8.23 1bp3A1 PHE 146 HA -0.00 0.15 0.69 -0.75 4.62 4.70 1bp3A1 PHE 146 HB2 -0.00 0.10 0.09 -0.04 3.15 3.31 1bp3A1 PHE 146 HB3 -0.17 -0.07 0.14 -0.04 3.06 2.93 1bp3A1 PHE 146 HD2 -0.29 0.03 0.13 -0.04 7.28 7.10 1bp3A1 PHE 146 HE2 -0.00 0.01 0.05 -0.04 7.38 7.39 1bp3A1 PHE 146 HZ 0.41 -0.01 0.00 -0.04 7.32 7.68 1bp3A1 ASP 147 H -2.29 0.13 0.21 -0.55 8.40 5.90 1bp3A1 ASP 147 HA -0.35 0.21 0.58 -0.75 4.63 4.31 1bp3A1 ASP 147 HB2 -0.35 0.06 -0.21 -0.04 2.71 2.17 1bp3A1 ASP 147 HB3 -0.69 -0.00 -0.01 -0.04 2.70 1.95 1bp3A1 THR 148 H -0.31 0.17 0.08 -0.55 8.28 7.66 1bp3A1 THR 148 HA -0.19 0.07 0.21 -0.75 4.39 3.73 1bp3A1 THR 148 HB -0.37 0.04 -0.17 -0.04 4.32 3.79 1bp3A1 THR 148 HG23 -0.25 0.01 0.04 -0.04 1.22 0.99 1bp3A1 ASP 153 HA 0.00 -0.04 0.15 -0.75 4.63 3.98 1bp3A1 ASP 153 HB2 -0.01 -0.01 -0.01 -0.04 2.71 2.64 1bp3A1 ASP 153 HB3 -0.01 0.02 0.05 -0.04 2.70 2.72 1bp3A1 ASP 154 H 0.03 0.19 0.03 -0.55 8.40 8.11 1bp3A1 ASP 154 HA 0.03 0.12 0.80 -0.75 4.63 4.83 1bp3A1 ASP 154 HB2 0.04 0.09 0.06 -0.04 2.71 2.86 1bp3A1 ASP 154 HB3 0.07 -0.03 0.14 -0.04 2.70 2.83 1bp3A1 ALA 155 H 0.03 0.25 0.06 -0.55 8.40 8.20 1bp3A1 ALA 155 HA 0.04 0.16 0.60 -0.75 4.34 4.39 1bp3A1 ALA 155 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 1bp3A1 LEU 156 H 0.06 0.14 0.07 -0.55 8.37 8.10 1bp3A1 LEU 156 HA 0.12 0.08 0.33 -0.75 4.35 4.13 1bp3A1 LEU 156 HB2 0.05 0.01 0.13 -0.04 1.64 1.79 1bp3A1 LEU 156 HB3 0.06 0.04 -0.06 -0.04 1.64 1.64 1bp3A1 LEU 156 HG 0.07 0.01 0.03 -0.04 1.64 1.71 1bp3A1 LEU 156 HD13 0.03 0.01 0.03 -0.04 0.93 0.95 1bp3A1 LEU 156 HD23 0.02 0.01 -0.03 -0.04 0.89 0.86 1bp3A1 LEU 157 H 0.11 0.07 -0.27 -0.55 8.37 7.72 1bp3A1 LEU 157 HA 0.26 0.15 0.60 -0.75 4.35 4.60 1bp3A1 LEU 157 HB2 0.11 -0.06 0.03 -0.04 1.64 1.69 1bp3A1 LEU 157 HB3 0.15 0.09 -0.11 -0.04 1.64 1.74 1bp3A1 LEU 157 HG 0.26 0.04 0.05 -0.04 1.64 1.94 1bp3A1 LEU 157 HD13 0.07 0.00 -0.03 -0.04 0.93 0.93 1bp3A1 LEU 157 HD23 0.18 -0.03 -0.20 -0.04 0.89 0.80 1bp3A1 LYS 158 H 0.13 0.28 -0.32 -0.55 8.42 7.96 1bp3A1 LYS 158 HA 0.13 0.08 0.43 -0.75 4.32 4.20 1bp3A1 LYS 158 HB2 0.10 0.21 0.19 -0.04 1.87 2.33 1bp3A1 LYS 158 HB3 0.09 0.16 0.17 -0.04 1.79 2.17 1bp3A1 LYS 158 HG2 0.12 -0.03 -0.02 -0.04 1.46 1.49 1bp3A1 LYS 158 HG3 0.17 -0.06 -0.07 -0.04 1.46 1.47 1bp3A1 LYS 158 HD2 0.18 0.01 0.04 -0.04 1.69 1.88 1bp3A1 LYS 158 HD3 0.10 0.05 0.05 -0.04 1.68 1.85 1bp3A1 LYS 158 HE2 0.11 -0.01 0.01 -0.04 2.99 3.05 1bp3A1 LYS 158 HE3 0.65 -0.03 -0.01 -0.04 2.99 3.56 1bp3A1 ASN 159 H 0.12 0.34 -0.07 -0.55 8.53 8.37 1bp3A1 ASN 159 HA -0.04 0.04 0.46 -0.75 4.76 4.48 1bp3A1 ASN 159 HB2 0.14 0.07 0.15 -0.04 2.88 3.20 1bp3A1 ASN 159 HB3 -0.15 -0.01 0.05 -0.04 2.79 2.63 1bp3A1 ASN 159 HD21 0.03 0.03 0.01 -0.04 7.03 7.06 1bp3A1 ASN 159 HD22 0.04 -0.01 0.01 -0.04 7.74 7.73 1bp3A1 TYR 160 H 0.17 0.31 -0.16 -0.55 8.29 8.06 1bp3A1 TYR 160 HA -0.65 -0.01 0.27 -0.75 4.56 3.42 1bp3A1 TYR 160 HB2 0.53 0.04 0.10 -0.04 3.06 3.70 1bp3A1 TYR 160 HB3 0.15 0.17 0.12 -0.04 2.98 3.39 1bp3A1 TYR 160 HD2 0.13 -0.03 0.03 -0.04 7.15 7.24 1bp3A1 TYR 160 HE2 0.04 -0.07 0.07 -0.04 6.85 6.84 1bp3A1 GLY 161 H 0.07 0.30 -0.33 -0.55 8.43 7.93 1bp3A1 GLY 161 HA2 -0.31 -0.01 0.39 -0.51 4.01 3.56 1bp3A1 GLY 161 HA3 0.01 0.07 0.32 -0.51 4.01 3.90 1bp3A1 LEU 162 H -0.05 0.48 -0.23 -0.55 8.37 8.02 1bp3A1 LEU 162 HA 0.14 -0.02 0.52 -0.75 4.35 4.23 1bp3A1 LEU 162 HB2 -0.05 0.21 0.28 -0.04 1.64 2.04 1bp3A1 LEU 162 HB3 0.13 -0.12 0.04 -0.04 1.64 1.65 1bp3A1 LEU 162 HG -0.10 0.20 0.13 -0.04 1.64 1.82 1bp3A1 LEU 162 HD13 -0.02 -0.05 -0.00 -0.04 0.93 0.82 1bp3A1 LEU 162 HD23 -0.45 -0.03 0.05 -0.04 0.89 0.41 1bp3A1 LEU 163 H -0.17 0.55 -0.01 -0.55 8.37 8.20 1bp3A1 LEU 163 HA 0.00 -0.07 0.34 -0.75 4.35 3.88 1bp3A1 LEU 163 HB2 -0.16 0.11 0.14 -0.04 1.64 1.69 1bp3A1 LEU 163 HB3 0.19 -0.01 0.05 -0.04 1.64 1.83 1bp3A1 LEU 163 HG -0.41 0.05 -0.05 -0.04 1.64 1.19 1bp3A1 LEU 163 HD13 -0.59 -0.01 -0.10 -0.04 0.93 0.19 1bp3A1 LEU 163 HD23 -0.23 -0.02 -0.04 -0.04 0.89 0.56 1bp3A1 TYR 164 H -0.11 0.58 -0.17 -0.55 8.29 8.04 1bp3A1 TYR 164 HA -0.62 -0.03 0.38 -0.75 4.56 3.53 1bp3A1 TYR 164 HB2 -0.79 -0.05 0.09 -0.04 3.06 2.27 1bp3A1 TYR 164 HB3 -0.95 0.25 0.15 -0.04 2.98 2.39 1bp3A1 TYR 164 HD2 -0.46 0.06 -0.01 -0.04 7.15 6.69 1bp3A1 TYR 164 HE2 0.06 0.05 -0.03 -0.04 6.85 6.88 1bp3A1 CYS 165 H -0.08 0.43 -0.15 -0.55 8.50 8.15 1bp3A1 CYS 165 HA -0.45 0.03 0.58 -0.75 4.58 3.99 1bp3A1 CYS 165 HB2 0.30 0.07 0.17 -0.04 2.97 3.46 1bp3A1 CYS 165 HB3 0.17 -0.13 0.02 -0.04 2.97 2.99 1bp3A1 PHE 166 H -0.03 0.67 -0.02 -0.55 8.34 8.40 1bp3A1 PHE 166 HA -1.39 0.03 0.47 -0.75 4.62 2.98 1bp3A1 PHE 166 HB2 -0.99 0.00 0.06 -0.04 3.15 2.18 1bp3A1 PHE 166 HB3 -0.39 0.08 0.11 -0.04 3.06 2.82 1bp3A1 PHE 166 HD2 -1.28 0.00 -0.02 -0.04 7.28 5.95 1bp3A1 PHE 166 HE2 -0.33 0.02 -0.04 -0.04 7.38 7.00 1bp3A1 PHE 166 HZ -0.25 0.00 -0.03 -0.04 7.32 7.01 1bp3A1 ARG 167 H -0.22 0.59 -0.03 -0.55 8.46 8.24 1bp3A1 ARG 167 HA -0.27 -0.03 0.29 -0.75 4.34 3.58 1bp3A1 ARG 167 HB2 -0.21 0.13 0.08 -0.04 1.90 1.85 1bp3A1 ARG 167 HB3 -0.39 0.20 0.13 -0.04 1.80 1.71 1bp3A1 ARG 167 HG2 -0.21 -0.02 -0.26 -0.04 1.67 1.13 1bp3A1 ARG 167 HG3 -0.07 -0.06 -0.08 -0.04 1.67 1.42 1bp3A1 ARG 167 HD2 -0.03 -0.06 0.02 -0.04 3.22 3.11 1bp3A1 ARG 167 HD3 -0.35 0.07 0.03 -0.04 3.22 2.94 1bp3A1 LYS 168 H -0.42 0.42 -0.27 -0.55 8.42 7.59 1bp3A1 LYS 168 HA -0.31 0.01 0.50 -0.75 4.32 3.76 1bp3A1 LYS 168 HB2 -0.59 0.22 0.19 -0.04 1.87 1.65 1bp3A1 LYS 168 HB3 -0.33 0.13 0.06 -0.04 1.79 1.61 1bp3A1 LYS 168 HG2 -0.22 -0.04 -0.02 -0.04 1.46 1.14 1bp3A1 LYS 168 HG3 -0.26 -0.05 0.06 -0.04 1.46 1.17 1bp3A1 LYS 168 HD2 -0.15 -0.03 -0.01 -0.04 1.69 1.46 1bp3A1 LYS 168 HD3 -0.49 0.05 -0.01 -0.04 1.68 1.19 1bp3A1 LYS 168 HE2 -0.12 0.00 -0.02 -0.04 2.99 2.81 1bp3A1 LYS 168 HE3 -0.13 -0.01 -0.03 -0.04 2.99 2.78 1bp3A1 ASP 169 H -0.35 0.49 -0.15 -0.55 8.40 7.84 1bp3A1 ASP 169 HA -0.25 0.03 0.62 -0.75 4.63 4.28 1bp3A1 ASP 169 HB2 -0.32 0.03 0.06 -0.04 2.71 2.43 1bp3A1 ASP 169 HB3 -0.07 -0.05 0.05 -0.04 2.70 2.59 1bp3A1 MET 170 H -0.61 0.77 -0.13 -0.55 8.47 7.95 1bp3A1 MET 170 HA -0.52 0.02 0.62 -0.75 4.52 3.89 1bp3A1 MET 170 HB2 -0.66 0.08 0.07 -0.04 2.15 1.60 1bp3A1 MET 170 HB3 -0.51 -0.10 -0.18 -0.04 2.03 1.20 1bp3A1 MET 170 HG2 -2.04 0.07 -0.07 -0.04 2.63 0.55 1bp3A1 MET 170 HG3 -1.15 -0.04 -0.14 -0.04 2.56 1.19 1bp3A1 MET 170 HE3 -0.52 0.03 -0.20 -0.04 2.10 1.36 1bp3A1 ASP 171 H -0.59 0.45 -0.26 -0.55 8.40 7.45 1bp3A1 ASP 171 HA -0.95 -0.05 0.34 -0.75 4.63 3.21 1bp3A1 ASP 171 HB2 -0.54 0.16 0.18 -0.04 2.71 2.47 1bp3A1 ASP 171 HB3 -0.37 0.19 0.22 -0.04 2.70 2.69 1bp3A1 LYS 172 H -0.39 0.49 -0.01 -0.55 8.42 7.96 1bp3A1 LYS 172 HA -0.66 -0.03 0.21 -0.75 4.32 3.09 1bp3A1 LYS 172 HB2 -0.35 0.04 0.15 -0.04 1.87 1.68 1bp3A1 LYS 172 HB3 -0.63 -0.02 0.02 -0.04 1.79 1.11 1bp3A1 LYS 172 HG2 -0.22 0.01 0.04 -0.04 1.46 1.25 1bp3A1 LYS 172 HG3 -0.28 -0.04 0.09 -0.04 1.46 1.19 1bp3A1 LYS 172 HD2 -0.20 0.13 -0.03 -0.04 1.69 1.54 1bp3A1 LYS 172 HD3 -0.18 -0.03 0.05 -0.04 1.68 1.48 1bp3A1 LYS 172 HE2 -0.05 -0.01 0.02 -0.04 2.99 2.90 1bp3A1 LYS 172 HE3 -0.08 -0.03 0.00 -0.04 2.99 2.85 1bp3A1 VAL 173 H -0.37 0.36 -0.42 -0.55 8.24 7.25 1bp3A1 VAL 173 HA -0.20 -0.06 0.41 -0.75 4.13 3.52 1bp3A1 VAL 173 HB -0.25 0.25 0.17 -0.04 2.12 2.25 1bp3A1 VAL 173 HG13 -0.09 -0.05 -0.14 -0.04 0.97 0.66 1bp3A1 VAL 173 HG23 -0.13 -0.00 0.09 -0.04 0.95 0.87 1bp3A1 GLU 174 H -0.28 0.59 0.07 -0.55 8.60 8.43 1bp3A1 GLU 174 HA -0.06 -0.05 0.40 -0.75 4.29 3.83 1bp3A1 GLU 174 HB2 -0.15 0.08 0.05 -0.04 2.09 2.03 1bp3A1 GLU 174 HB3 -0.14 0.01 0.13 -0.04 1.99 1.95 1bp3A1 GLU 174 HG2 0.02 -0.02 -0.09 -0.04 2.34 2.20 1bp3A1 GLU 174 HG3 0.03 -0.06 -0.05 -0.04 2.34 2.23 1bp3A1 THR 175 H -0.21 0.49 -0.08 -0.55 8.28 7.93 1bp3A1 THR 175 HA -0.03 -0.07 0.24 -0.75 4.39 3.78 1bp3A1 THR 175 HB -0.27 0.16 -0.02 -0.04 4.32 4.15 1bp3A1 THR 175 HG23 0.10 -0.01 -0.20 -0.04 1.22 1.07 1bp3A1 PHE 176 H -0.20 0.60 -0.18 -0.55 8.34 8.01 1bp3A1 PHE 176 HA -0.03 -0.01 0.48 -0.75 4.62 4.32 1bp3A1 PHE 176 HB2 -0.03 0.08 0.17 -0.04 3.15 3.33 1bp3A1 PHE 176 HB3 -0.01 -0.06 -0.02 -0.04 3.06 2.92 1bp3A1 PHE 176 HD2 -0.04 -0.07 -0.05 -0.04 7.28 7.08 1bp3A1 PHE 176 HE2 -0.04 -0.06 -0.01 -0.04 7.38 7.23 1bp3A1 PHE 176 HZ -0.05 0.02 0.04 -0.04 7.32 7.30 1bp3A1 LEU 177 H 0.11 0.55 0.08 -0.55 8.37 8.56 1bp3A1 LEU 177 HA 0.18 -0.01 0.35 -0.75 4.35 4.11 1bp3A1 LEU 177 HB2 0.07 0.10 0.14 -0.04 1.64 1.91 1bp3A1 LEU 177 HB3 0.17 -0.08 -0.04 -0.04 1.64 1.66 1bp3A1 LEU 177 HG 0.03 0.08 0.00 -0.04 1.64 1.71 1bp3A1 LEU 177 HD13 0.06 -0.03 -0.05 -0.04 0.93 0.87 1bp3A1 LEU 177 HD23 0.10 -0.01 0.04 -0.04 0.89 0.97 1bp3A1 ARG 178 H 0.05 0.63 -0.24 -0.55 8.46 8.35 1bp3A1 ARG 178 HA -0.00 -0.04 0.37 -0.75 4.34 3.92 1bp3A1 ARG 178 HB2 0.01 -0.01 0.05 -0.04 1.90 1.91 1bp3A1 ARG 178 HB3 0.01 0.17 0.09 -0.04 1.80 2.03 1bp3A1 ARG 178 HG2 -0.01 -0.02 -0.02 -0.04 1.67 1.57 1bp3A1 ARG 178 HG3 -0.02 -0.02 -0.13 -0.04 1.67 1.45 1bp3A1 ARG 178 HD2 -0.03 -0.04 0.11 -0.04 3.22 3.22 1bp3A1 ARG 178 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 1bp3A1 ILE 179 H 0.05 0.47 -0.13 -0.55 8.25 8.09 1bp3A1 ILE 179 HA -0.03 -0.05 0.30 -0.75 4.18 3.65 1bp3A1 ILE 179 HB -0.01 0.03 0.08 -0.04 1.89 1.94 1bp3A1 ILE 179 HG12 0.06 -0.07 0.09 -0.04 1.49 1.53 1bp3A1 ILE 179 HG13 0.12 0.24 0.35 -0.04 1.21 1.87 1bp3A1 ILE 179 HG23 -0.02 -0.02 0.02 -0.04 0.93 0.86 1bp3A1 ILE 179 HD13 0.05 -0.03 0.01 -0.04 0.88 0.86 1bp3A1 VAL 180 H 0.01 0.41 -0.12 -0.55 8.24 7.98 1bp3A1 VAL 180 HA -0.08 -0.04 0.48 -0.75 4.13 3.74 1bp3A1 VAL 180 HB 0.22 0.05 0.02 -0.04 2.12 2.37 1bp3A1 VAL 180 HG13 0.09 -0.01 0.04 -0.04 0.97 1.05 1bp3A1 VAL 180 HG23 0.06 0.07 -0.00 -0.04 0.95 1.04 1bp3A1 GLN 181 H -0.26 0.74 -0.08 -0.55 8.47 8.33 1bp3A1 GLN 181 HA -1.85 -0.04 0.51 -0.75 4.36 2.23 1bp3A1 GLN 181 HB2 -0.30 -0.05 0.07 -0.04 2.15 1.82 1bp3A1 GLN 181 HB3 -0.20 0.14 0.17 -0.04 2.02 2.09 1bp3A1 GLN 181 HG2 -0.18 0.07 -0.29 -0.04 2.40 1.96 1bp3A1 GLN 181 HG3 -0.22 -0.10 0.01 -0.04 2.39 2.04 1bp3A1 GLN 181 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 1bp3A1 GLN 181 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.60 1bp3A1 CYS 182 H -0.20 0.53 -0.16 -0.55 8.50 8.12 1bp3A1 CYS 182 HA -0.12 0.07 0.52 -0.75 4.58 4.29 1bp3A1 CYS 182 HB2 -0.09 0.29 0.17 -0.04 2.97 3.30 1bp3A1 CYS 182 HB3 -0.07 -0.08 -0.07 -0.04 2.97 2.72 1bp3A1 ARG 183 H -0.12 0.47 -0.02 -0.55 8.46 8.23 1bp3A1 ARG 183 HA -0.06 0.05 0.54 -0.75 4.34 4.12 1bp3A1 ARG 183 HB2 -0.07 0.16 0.09 -0.04 1.90 2.04 1bp3A1 ARG 183 HB3 -0.05 -0.04 -0.08 -0.04 1.80 1.58 1bp3A1 ARG 183 HG2 -0.04 -0.04 0.05 -0.04 1.67 1.60 1bp3A1 ARG 183 HG3 -0.05 -0.01 0.01 -0.04 1.67 1.58 1bp3A1 ARG 183 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1bp3A1 ARG 183 HD3 -0.04 0.03 -0.07 -0.04 3.22 3.10 1bp3A1 SER 184 H -0.17 0.19 -0.39 -0.55 8.46 7.55 1bp3A1 SER 184 HA -0.02 0.15 0.85 -0.75 4.49 4.71 1bp3A1 SER 184 HB2 -0.10 0.03 0.03 -0.04 3.95 3.86 1bp3A1 SER 184 HB3 0.06 -0.05 0.03 -0.04 3.93 3.93 1bp3A1 VAL 185 H -0.20 0.39 -0.07 -0.55 8.24 7.82 1bp3A1 VAL 185 HA -0.02 0.00 0.57 -0.75 4.13 3.93 1bp3A1 VAL 185 HB -0.27 0.48 0.32 -0.04 2.12 2.60 1bp3A1 VAL 185 HG13 -0.03 -0.04 0.02 -0.04 0.97 0.87 1bp3A1 VAL 185 HG23 0.15 -0.02 -0.12 -0.04 0.95 0.91 1bp3A1 GLU 186 H -0.03 0.31 -0.32 -0.55 8.60 8.02 1bp3A1 GLU 186 HA -0.04 0.14 0.32 -0.75 4.29 3.96 1bp3A1 GLU 186 HB2 -0.01 -0.05 0.22 -0.04 2.09 2.20 1bp3A1 GLU 186 HB3 -0.02 0.01 0.04 -0.04 1.99 1.99 1bp3A1 GLU 186 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 1bp3A1 GLU 186 HG3 -0.02 0.07 -0.18 -0.04 2.34 2.17 1bp3A1 GLY 187 H -0.04 0.29 0.13 -0.55 8.43 8.27 1bp3A1 GLY 187 HA2 -0.02 0.03 0.34 -0.51 4.01 3.85 1bp3A1 GLY 187 HA3 -0.02 0.02 0.44 -0.51 4.01 3.94 1bp3A1 SER 188 H -0.02 0.16 0.02 -0.55 8.46 8.08 1bp3A1 SER 188 HA -0.02 0.04 0.34 -0.75 4.49 4.10 1bp3A1 SER 188 HB2 -0.02 -0.01 0.16 -0.04 3.95 4.04 1bp3A1 SER 188 HB3 -0.02 0.03 0.18 -0.04 3.93 4.08 1bp3A1 CYS 189 H -0.03 0.61 0.43 -0.55 8.50 8.97 1bp3A1 CYS 189 HA -0.03 0.05 0.61 -0.75 4.58 4.45 1bp3A1 CYS 189 HB2 -0.06 0.07 -0.53 -0.04 2.97 2.42 1bp3A1 CYS 189 HB3 -0.04 -0.08 0.08 -0.04 2.97 2.88 1bp3A1 GLY 190 H -0.03 0.28 0.11 -0.55 8.43 8.24 1bp3A1 GLY 190 HA2 -0.02 0.05 0.21 -0.51 4.01 3.74 1bp3A1 GLY 190 HA3 -0.02 0.17 0.52 -0.51 4.01 4.17