============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 5 0.840 69.967 68.946 23.818 -99.200 -91.000 PHE 23 1.000 95.922 62.454 1.942 -99.200 -91.000 PHE 57 1.000 87.093 59.743 -3.652 -99.200 -91.000 HIS 74 0.900 75.141 55.589 -7.147 -99.200 -91.000 HIS 92 0.900 82.689 47.762 17.519 -99.200 -91.000 TYR 95 0.840 88.225 48.180 25.678 -99.200 -91.000 TYR 113 0.840 67.868 53.915 8.848 -99.200 -91.000 TRP 115 1.040 62.249 54.433 12.594 -99.200 -91.000 TRP6 115 1.020 60.361 53.242 13.377 -99.200 -91.000 PHE 138 1.000 71.366 64.420 -8.821 -99.200 -91.000 PHE 139 1.000 68.109 64.494 -1.403 -99.200 -91.000 PHE 167 1.000 81.873 82.886 14.768 -99.200 -91.000 TYR 180 0.840 73.736 85.852 14.570 -99.200 -91.000 TYR 185 0.840 64.302 75.871 12.259 -99.200 -91.000 PHE 201 1.000 68.108 76.117 8.734 -99.200 -91.000 HIS 207 0.900 58.999 67.090 9.404 -99.200 -91.000 PHE 214 1.000 79.156 70.202 18.623 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bndA1 ALA 5 HA -0.02 0.00 0.17 -0.75 4.34 3.73 2bndA1 ALA 5 HB3 -0.01 -0.03 0.09 -0.04 1.41 1.42 2bndA1 LYS 6 H -0.02 0.05 0.09 -0.55 8.42 7.98 2bndA1 LYS 6 HA -0.01 0.13 0.72 -0.75 4.32 4.40 2bndA1 LYS 6 HB2 -0.02 -0.05 0.09 -0.04 1.87 1.85 2bndA1 LYS 6 HB3 -0.01 0.10 0.15 -0.04 1.79 1.98 2bndA1 LYS 6 HG2 -0.01 0.02 -0.01 -0.04 1.46 1.42 2bndA1 LYS 6 HG3 -0.01 -0.03 -0.01 -0.04 1.46 1.37 2bndA1 LYS 6 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.62 2bndA1 LYS 6 HD3 -0.01 0.07 0.05 -0.04 1.68 1.76 2bndA1 LYS 6 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 2bndA1 LYS 6 HE3 -0.01 -0.05 0.00 -0.04 2.99 2.89 2bndA1 PRO 7 HA -0.04 0.10 0.50 -0.51 4.44 4.48 2bndA1 PRO 7 HB2 0.01 0.02 0.07 -0.04 2.28 2.34 2bndA1 PRO 7 HB3 0.00 -0.04 0.08 -0.04 2.02 2.03 2bndA1 PRO 7 HG2 -0.00 -0.02 0.07 -0.04 2.03 2.04 2bndA1 PRO 7 HG3 0.01 0.22 0.11 -0.04 2.03 2.33 2bndA1 PRO 7 HD2 -0.01 0.03 0.25 -0.04 3.68 3.90 2bndA1 PRO 7 HD3 -0.01 0.11 0.22 -0.04 3.65 3.94 2bndA1 VAL 8 H -0.14 0.67 0.33 -0.55 8.24 8.54 2bndA1 VAL 8 HA -0.13 0.19 0.86 -0.75 4.13 4.30 2bndA1 VAL 8 HB -0.30 -0.08 0.16 -0.04 2.12 1.86 2bndA1 VAL 8 HG13 -0.13 0.02 -0.16 -0.04 0.97 0.66 2bndA1 VAL 8 HG23 -0.67 0.03 -0.10 -0.04 0.95 0.17 2bndA1 TYR 9 H 0.01 0.29 -0.06 -0.55 8.29 7.97 2bndA1 TYR 9 HA 0.00 0.13 0.78 -0.75 4.56 4.71 2bndA1 TYR 9 HB2 -0.01 -0.01 -0.03 -0.04 3.06 2.97 2bndA1 TYR 9 HB3 0.00 -0.06 -0.15 -0.04 2.98 2.73 2bndA1 TYR 9 HD2 -0.01 -0.04 0.00 -0.04 7.15 7.06 2bndA1 TYR 9 HE2 -0.01 0.04 -0.11 -0.04 6.85 6.73 2bndA1 LYS 10 H 0.14 0.07 0.17 -0.55 8.42 8.25 2bndA1 LYS 10 HA 0.05 0.28 0.86 -0.75 4.32 4.76 2bndA1 LYS 10 HB2 0.05 -0.03 0.16 -0.04 1.87 2.01 2bndA1 LYS 10 HB3 0.04 0.05 0.08 -0.04 1.79 1.92 2bndA1 LYS 10 HG2 0.04 0.10 -0.14 -0.04 1.46 1.41 2bndA1 LYS 10 HG3 0.06 -0.04 -0.04 -0.04 1.46 1.40 2bndA1 LYS 10 HD2 0.03 -0.02 0.02 -0.04 1.69 1.69 2bndA1 LYS 10 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 2bndA1 LYS 10 HE2 0.02 0.05 -0.04 -0.04 2.99 2.97 2bndA1 LYS 10 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.94 2bndA1 ARG 11 H 0.06 0.07 0.25 -0.55 8.46 8.29 2bndA1 ARG 11 HA 0.02 0.38 1.00 -0.75 4.34 4.99 2bndA1 ARG 11 HB2 0.02 0.06 -0.02 -0.04 1.90 1.91 2bndA1 ARG 11 HB3 0.03 -0.04 0.20 -0.04 1.80 1.95 2bndA1 ARG 11 HG2 0.01 -0.12 -0.18 -0.04 1.67 1.34 2bndA1 ARG 11 HG3 0.01 0.07 0.03 -0.04 1.67 1.74 2bndA1 ARG 11 HD2 0.03 0.21 -0.17 -0.04 3.22 3.24 2bndA1 ARG 11 HD3 0.02 -0.07 -0.10 -0.04 3.22 3.04 2bndA1 ILE 12 H -0.00 0.61 0.33 -0.55 8.25 8.65 2bndA1 ILE 12 HA -0.09 0.17 1.10 -0.75 4.18 4.60 2bndA1 ILE 12 HB -0.11 -0.01 -0.00 -0.04 1.89 1.73 2bndA1 ILE 12 HG12 -0.00 0.12 -0.04 -0.04 1.49 1.52 2bndA1 ILE 12 HG13 -0.01 -0.10 -0.33 -0.04 1.21 0.73 2bndA1 ILE 12 HG23 -0.10 0.02 -0.31 -0.04 0.93 0.49 2bndA1 ILE 12 HD13 -0.01 -0.01 -0.17 -0.04 0.88 0.66 2bndA1 LEU 13 H -0.04 0.64 0.38 -0.55 8.37 8.80 2bndA1 LEU 13 HA 0.00 0.32 1.14 -0.75 4.35 5.05 2bndA1 LEU 13 HB2 0.00 0.03 -0.04 -0.04 1.64 1.59 2bndA1 LEU 13 HB3 0.00 -0.09 0.16 -0.04 1.64 1.67 2bndA1 LEU 13 HG 0.01 0.07 -0.09 -0.04 1.64 1.58 2bndA1 LEU 13 HD13 -0.00 0.07 -0.17 -0.04 0.93 0.79 2bndA1 LEU 13 HD23 0.01 -0.03 -0.41 -0.04 0.89 0.41 2bndA1 LEU 14 H 0.02 0.88 0.36 -0.55 8.37 9.08 2bndA1 LEU 14 HA 0.08 0.14 0.79 -0.75 4.35 4.60 2bndA1 LEU 14 HB2 0.05 0.05 0.01 -0.04 1.64 1.71 2bndA1 LEU 14 HB3 0.04 -0.00 0.16 -0.04 1.64 1.79 2bndA1 LEU 14 HG 0.07 -0.10 -0.32 -0.04 1.64 1.24 2bndA1 LEU 14 HD13 0.21 0.03 -0.04 -0.04 0.93 1.09 2bndA1 LEU 14 HD23 0.06 0.00 -0.11 -0.04 0.89 0.81 2bndA1 LYS 15 H 0.06 0.73 0.38 -0.55 8.42 9.04 2bndA1 LYS 15 HA 0.02 0.20 0.91 -0.75 4.32 4.69 2bndA1 LYS 15 HB2 0.03 0.07 0.01 -0.04 1.87 1.94 2bndA1 LYS 15 HB3 0.01 -0.06 0.26 -0.04 1.79 1.96 2bndA1 LYS 15 HG2 0.01 0.05 -0.03 -0.04 1.46 1.44 2bndA1 LYS 15 HG3 0.02 -0.06 -0.04 -0.04 1.46 1.34 2bndA1 LYS 15 HD2 -0.01 0.02 -0.19 -0.04 1.69 1.47 2bndA1 LYS 15 HD3 0.00 0.15 -0.54 -0.04 1.68 1.25 2bndA1 LYS 15 HE2 0.01 0.01 -0.35 -0.04 2.99 2.61 2bndA1 LYS 15 HE3 0.01 -0.09 -0.19 -0.04 2.99 2.69 2bndA1 LEU 16 H 0.01 0.71 0.25 -0.55 8.37 8.80 2bndA1 LEU 16 HA -0.01 0.14 0.95 -0.75 4.35 4.67 2bndA1 LEU 16 HB2 0.01 -0.01 0.07 -0.04 1.64 1.66 2bndA1 LEU 16 HB3 0.00 0.03 -0.04 -0.04 1.64 1.59 2bndA1 LEU 16 HG 0.03 0.03 -0.26 -0.04 1.64 1.40 2bndA1 LEU 16 HD13 0.02 0.01 -0.13 -0.04 0.93 0.79 2bndA1 LEU 16 HD23 0.03 0.02 -0.08 -0.04 0.89 0.82 2bndA1 SER 17 H -0.03 0.29 0.12 -0.55 8.46 8.29 2bndA1 SER 17 HA -0.00 -0.03 0.55 -0.75 4.49 4.25 2bndA1 SER 17 HB2 -0.02 0.20 0.14 -0.04 3.95 4.22 2bndA1 SER 17 HB3 -0.03 0.03 0.08 -0.04 3.93 3.97 2bndA1 GLY 18 H 0.00 -0.05 0.19 -0.55 8.43 8.03 2bndA1 GLY 18 HA2 0.00 0.31 0.22 -0.51 4.01 4.03 2bndA1 GLY 18 HA3 0.00 -0.27 0.17 -0.51 4.01 3.41 2bndA1 GLU 19 H -0.01 -0.01 -0.13 -0.55 8.60 7.91 2bndA1 GLU 19 HA -0.02 0.15 0.24 -0.75 4.29 3.91 2bndA1 GLU 19 HB2 -0.02 -0.12 0.01 -0.04 2.09 1.91 2bndA1 GLU 19 HB3 -0.02 0.15 -0.12 -0.04 1.99 1.96 2bndA1 GLU 19 HG2 -0.01 0.05 -0.02 -0.04 2.34 2.32 2bndA1 GLU 19 HG3 -0.01 0.16 -0.04 -0.04 2.34 2.41 2bndA1 ALA 20 H -0.02 0.01 -0.51 -0.55 8.40 7.33 2bndA1 ALA 20 HA -0.02 0.05 0.22 -0.75 4.34 3.84 2bndA1 ALA 20 HB3 -0.02 0.03 -0.05 -0.04 1.41 1.33 2bndA1 LEU 21 H -0.01 0.39 -0.43 -0.55 8.37 7.77 2bndA1 LEU 21 HA -0.02 0.08 0.58 -0.75 4.35 4.23 2bndA1 LEU 21 HB2 -0.01 0.10 0.01 -0.04 1.64 1.70 2bndA1 LEU 21 HB3 -0.01 -0.13 0.08 -0.04 1.64 1.54 2bndA1 LEU 21 HG -0.01 0.01 -0.08 -0.04 1.64 1.52 2bndA1 LEU 21 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.81 2bndA1 LEU 21 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.71 2bndA1 GLN 22 H -0.03 0.45 -0.16 -0.55 8.47 8.19 2bndA1 GLN 22 HA -0.06 0.13 0.19 -0.75 4.36 3.87 2bndA1 GLN 22 HB2 -0.04 0.25 0.13 -0.04 2.15 2.46 2bndA1 GLN 22 HB3 -0.06 -0.07 -0.28 -0.04 2.02 1.57 2bndA1 GLN 22 HG2 -0.04 0.00 -0.42 -0.04 2.40 1.90 2bndA1 GLN 22 HG3 -0.02 -0.15 -0.12 -0.04 2.39 2.06 2bndA1 GLN 22 HE21 -0.01 -0.03 -0.10 -0.04 6.97 6.78 2bndA1 GLN 22 HE22 -0.01 -0.27 -0.29 -0.04 7.69 7.08 2bndA1 GLY 23 H -0.14 0.21 -0.06 -0.55 8.43 7.89 2bndA1 GLY 23 HA2 -0.08 0.11 0.40 -0.51 4.01 3.94 2bndA1 GLY 23 HA3 -0.13 -0.10 0.39 -0.51 4.01 3.65 2bndA1 THR 24 H -0.14 0.01 0.19 -0.55 8.28 7.79 2bndA1 THR 24 HA -0.07 0.31 0.89 -0.75 4.39 4.77 2bndA1 THR 24 HB -0.07 -0.03 0.05 -0.04 4.32 4.22 2bndA1 THR 24 HG23 -0.04 0.02 0.01 -0.04 1.22 1.17 2bndA1 GLU 25 H -0.23 -0.06 0.13 -0.55 8.60 7.89 2bndA1 GLU 25 HA -0.08 0.19 0.53 -0.75 4.29 4.17 2bndA1 GLU 25 HB2 -0.74 -0.05 0.10 -0.04 2.09 1.35 2bndA1 GLU 25 HB3 -0.28 0.05 0.07 -0.04 1.99 1.79 2bndA1 GLU 25 HG2 -0.16 -0.07 0.04 -0.04 2.34 2.11 2bndA1 GLU 25 HG3 -0.17 0.03 0.04 -0.04 2.34 2.19 2bndA1 GLY 26 H -0.17 0.02 -0.49 -0.55 8.43 7.24 2bndA1 GLY 26 HA2 -0.04 0.04 0.13 -0.51 4.01 3.64 2bndA1 GLY 26 HA3 0.01 0.21 0.65 -0.51 4.01 4.37 2bndA1 PHE 27 H -0.44 -0.02 -0.29 -0.55 8.34 7.04 2bndA1 PHE 27 HA -0.07 0.34 0.95 -0.75 4.62 5.08 2bndA1 PHE 27 HB2 -0.10 0.00 0.19 -0.04 3.15 3.20 2bndA1 PHE 27 HB3 -0.07 0.05 -0.13 -0.04 3.06 2.87 2bndA1 PHE 27 HD2 -0.05 0.05 -0.17 -0.04 7.28 7.07 2bndA1 PHE 27 HE2 -0.02 0.02 -0.04 -0.04 7.38 7.30 2bndA1 PHE 27 HZ -0.02 0.02 -0.02 -0.04 7.32 7.26 2bndA1 GLY 28 H 0.24 0.29 0.16 -0.55 8.43 8.57 2bndA1 GLY 28 HA2 0.11 0.03 0.29 -0.51 4.01 3.93 2bndA1 GLY 28 HA3 0.13 0.02 0.36 -0.51 4.01 4.00 2bndA1 ILE 29 H 0.00 0.18 0.20 -0.55 8.25 8.08 2bndA1 ILE 29 HA -0.03 0.31 0.81 -0.75 4.18 4.53 2bndA1 ILE 29 HB -0.00 -0.02 0.03 -0.04 1.89 1.86 2bndA1 ILE 29 HG12 0.00 0.06 -0.22 -0.04 1.49 1.29 2bndA1 ILE 29 HG13 0.02 -0.12 -0.30 -0.04 1.21 0.77 2bndA1 ILE 29 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 2bndA1 ILE 29 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 2bndA1 ASP 30 H -0.03 0.62 0.18 -0.55 8.40 8.62 2bndA1 ASP 30 HA -0.05 0.15 1.06 -0.75 4.63 5.04 2bndA1 ASP 30 HB2 -0.07 -0.07 -0.00 -0.04 2.71 2.52 2bndA1 ASP 30 HB3 -0.04 0.19 0.07 -0.04 2.70 2.88 2bndA1 ALA 31 H -0.02 0.26 0.09 -0.55 8.40 8.17 2bndA1 ALA 31 HA -0.01 0.06 0.32 -0.75 4.34 3.95 2bndA1 ALA 31 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 2bndA1 SER 32 H -0.02 0.06 -0.24 -0.55 8.46 7.71 2bndA1 SER 32 HA -0.01 0.09 0.35 -0.75 4.49 4.16 2bndA1 SER 32 HB2 -0.01 0.07 0.01 -0.04 3.95 3.98 2bndA1 SER 32 HB3 -0.01 0.00 0.08 -0.04 3.93 3.96 2bndA1 ILE 33 H -0.02 0.19 -0.13 -0.55 8.25 7.74 2bndA1 ILE 33 HA -0.00 0.05 0.41 -0.75 4.18 3.88 2bndA1 ILE 33 HB -0.02 0.01 0.14 -0.04 1.89 1.99 2bndA1 ILE 33 HG12 -0.02 -0.14 0.06 -0.04 1.49 1.34 2bndA1 ILE 33 HG13 -0.02 0.22 -0.03 -0.04 1.21 1.33 2bndA1 ILE 33 HG23 -0.00 0.08 -0.03 -0.04 0.93 0.93 2bndA1 ILE 33 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.78 2bndA1 LEU 34 H -0.01 0.36 -0.09 -0.55 8.37 8.09 2bndA1 LEU 34 HA -0.00 -0.02 0.33 -0.75 4.35 3.91 2bndA1 LEU 34 HB2 -0.01 0.08 0.09 -0.04 1.64 1.76 2bndA1 LEU 34 HB3 -0.01 0.05 -0.08 -0.04 1.64 1.55 2bndA1 LEU 34 HG -0.01 -0.02 -0.09 -0.04 1.64 1.48 2bndA1 LEU 34 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 2bndA1 LEU 34 HD23 -0.01 0.04 -0.21 -0.04 0.89 0.66 2bndA1 ASP 35 H -0.01 0.51 -0.15 -0.55 8.40 8.20 2bndA1 ASP 35 HA -0.00 0.03 0.35 -0.75 4.63 4.25 2bndA1 ASP 35 HB2 -0.00 0.15 0.14 -0.04 2.71 2.95 2bndA1 ASP 35 HB3 0.00 -0.01 -0.03 -0.04 2.70 2.63 2bndA1 ARG 36 H 0.00 0.44 -0.22 -0.55 8.46 8.13 2bndA1 ARG 36 HA 0.01 0.04 0.53 -0.75 4.34 4.17 2bndA1 ARG 36 HB2 0.01 0.04 0.14 -0.04 1.90 2.04 2bndA1 ARG 36 HB3 0.01 0.11 0.18 -0.04 1.80 2.06 2bndA1 ARG 36 HG2 0.02 -0.04 0.08 -0.04 1.67 1.68 2bndA1 ARG 36 HG3 0.01 -0.00 0.02 -0.04 1.67 1.66 2bndA1 ARG 36 HD2 0.03 -0.02 -0.40 -0.04 3.22 2.79 2bndA1 ARG 36 HD3 0.03 -0.08 -0.06 -0.04 3.22 3.06 2bndA1 MET 37 H 0.01 0.57 -0.03 -0.55 8.47 8.48 2bndA1 MET 37 HA 0.03 -0.02 0.40 -0.75 4.52 4.18 2bndA1 MET 37 HB2 0.01 0.10 0.04 -0.04 2.15 2.26 2bndA1 MET 37 HB3 0.03 -0.08 0.02 -0.04 2.03 1.95 2bndA1 MET 37 HG2 0.02 -0.02 0.00 -0.04 2.63 2.59 2bndA1 MET 37 HG3 0.01 0.09 -0.12 -0.04 2.56 2.50 2bndA1 MET 37 HE3 0.01 -0.02 -0.18 -0.04 2.10 1.86 2bndA1 ALA 38 H 0.01 0.53 -0.27 -0.55 8.40 8.12 2bndA1 ALA 38 HA 0.01 -0.01 0.36 -0.75 4.34 3.95 2bndA1 ALA 38 HB3 0.00 0.06 -0.07 -0.04 1.41 1.35 2bndA1 GLN 39 H 0.02 0.43 -0.18 -0.55 8.47 8.19 2bndA1 GLN 39 HA 0.03 0.09 0.43 -0.75 4.36 4.16 2bndA1 GLN 39 HB2 0.02 0.10 0.19 -0.04 2.15 2.41 2bndA1 GLN 39 HB3 0.02 -0.05 0.04 -0.04 2.02 1.99 2bndA1 GLN 39 HG2 0.02 0.25 0.14 -0.04 2.40 2.76 2bndA1 GLN 39 HG3 0.02 -0.07 0.04 -0.04 2.39 2.34 2bndA1 GLN 39 HE21 0.06 0.05 0.02 -0.04 6.97 7.06 2bndA1 GLN 39 HE22 0.03 0.01 -0.00 -0.04 7.69 7.68 2bndA1 GLU 40 H 0.02 0.42 -0.20 -0.55 8.60 8.29 2bndA1 GLU 40 HA 0.02 0.04 0.46 -0.75 4.29 4.05 2bndA1 GLU 40 HB2 0.03 0.10 0.15 -0.04 2.09 2.34 2bndA1 GLU 40 HB3 0.02 -0.09 -0.04 -0.04 1.99 1.85 2bndA1 GLU 40 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 2bndA1 GLU 40 HG3 0.03 0.19 0.05 -0.04 2.34 2.57 2bndA1 ILE 41 H 0.02 0.70 -0.05 -0.55 8.25 8.38 2bndA1 ILE 41 HA 0.02 -0.03 0.37 -0.75 4.18 3.79 2bndA1 ILE 41 HB 0.02 0.11 0.14 -0.04 1.89 2.12 2bndA1 ILE 41 HG12 0.03 -0.06 -0.05 -0.04 1.49 1.37 2bndA1 ILE 41 HG13 0.03 -0.00 0.02 -0.04 1.21 1.22 2bndA1 ILE 41 HG23 0.02 -0.00 -0.17 -0.04 0.93 0.73 2bndA1 ILE 41 HD13 0.02 -0.03 -0.15 -0.04 0.88 0.68 2bndA1 LYS 42 H 0.02 0.64 -0.24 -0.55 8.42 8.29 2bndA1 LYS 42 HA 0.03 -0.00 0.36 -0.75 4.32 3.95 2bndA1 LYS 42 HB2 0.04 0.09 0.13 -0.04 1.87 2.09 2bndA1 LYS 42 HB3 0.03 0.14 0.21 -0.04 1.79 2.13 2bndA1 LYS 42 HG2 0.04 -0.05 -0.17 -0.04 1.46 1.23 2bndA1 LYS 42 HG3 0.05 -0.02 0.03 -0.04 1.46 1.47 2bndA1 LYS 42 HD2 0.07 0.13 -0.01 -0.04 1.69 1.84 2bndA1 LYS 42 HD3 0.05 -0.09 0.03 -0.04 1.68 1.63 2bndA1 LYS 42 HE2 0.05 -0.09 -0.00 -0.04 2.99 2.90 2bndA1 LYS 42 HE3 0.08 0.07 0.01 -0.04 2.99 3.11 2bndA1 GLU 43 H 0.02 0.47 -0.19 -0.55 8.60 8.35 2bndA1 GLU 43 HA 0.02 0.01 0.40 -0.75 4.29 3.96 2bndA1 GLU 43 HB2 0.01 0.00 0.14 -0.04 2.09 2.21 2bndA1 GLU 43 HB3 0.01 0.11 0.17 -0.04 1.99 2.24 2bndA1 GLU 43 HG2 0.01 0.02 -0.22 -0.04 2.34 2.11 2bndA1 GLU 43 HG3 0.01 -0.01 0.04 -0.04 2.34 2.35 2bndA1 LEU 44 H 0.01 0.40 -0.30 -0.55 8.37 7.93 2bndA1 LEU 44 HA 0.01 0.03 0.40 -0.75 4.35 4.03 2bndA1 LEU 44 HB2 0.01 0.17 0.11 -0.04 1.64 1.89 2bndA1 LEU 44 HB3 0.01 -0.04 -0.07 -0.04 1.64 1.50 2bndA1 LEU 44 HG 0.01 0.17 -0.02 -0.04 1.64 1.76 2bndA1 LEU 44 HD13 -0.00 -0.04 -0.13 -0.04 0.93 0.72 2bndA1 LEU 44 HD23 -0.00 -0.03 -0.14 -0.04 0.89 0.68 2bndA1 VAL 45 H 0.02 0.48 -0.04 -0.55 8.24 8.15 2bndA1 VAL 45 HA 0.02 0.26 0.49 -0.75 4.13 4.14 2bndA1 VAL 45 HB 0.02 0.06 0.19 -0.04 2.12 2.35 2bndA1 VAL 45 HG13 0.02 -0.00 -0.06 -0.04 0.97 0.89 2bndA1 VAL 45 HG23 0.02 -0.00 -0.00 -0.04 0.95 0.93 2bndA1 GLU 46 H 0.02 0.60 -0.06 -0.55 8.60 8.62 2bndA1 GLU 46 HA 0.01 0.02 0.44 -0.75 4.29 4.01 2bndA1 GLU 46 HB2 0.01 0.10 0.15 -0.04 2.09 2.31 2bndA1 GLU 46 HB3 0.01 -0.07 0.07 -0.04 1.99 1.96 2bndA1 GLU 46 HG2 0.02 -0.04 0.06 -0.04 2.34 2.34 2bndA1 GLU 46 HG3 0.02 0.21 0.06 -0.04 2.34 2.59 2bndA1 LEU 47 H 0.01 0.34 -0.44 -0.55 8.37 7.73 2bndA1 LEU 47 HA 0.01 -0.00 0.44 -0.75 4.35 4.04 2bndA1 LEU 47 HB2 0.01 0.23 0.26 -0.04 1.64 2.10 2bndA1 LEU 47 HB3 0.01 -0.02 0.10 -0.04 1.64 1.70 2bndA1 LEU 47 HG 0.00 -0.01 0.13 -0.04 1.64 1.72 2bndA1 LEU 47 HD13 0.00 -0.00 0.03 -0.04 0.93 0.91 2bndA1 LEU 47 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 2bndA1 GLY 48 H 0.01 0.46 -0.81 -0.55 8.43 7.55 2bndA1 GLY 48 HA2 0.01 0.01 0.30 -0.51 4.01 3.82 2bndA1 GLY 48 HA3 0.01 0.01 0.56 -0.51 4.01 4.09 2bndA1 ILE 49 H 0.02 0.47 -0.08 -0.55 8.25 8.10 2bndA1 ILE 49 HA 0.03 0.25 0.75 -0.75 4.18 4.44 2bndA1 ILE 49 HB 0.02 -0.07 -0.14 -0.04 1.89 1.65 2bndA1 ILE 49 HG12 0.04 0.19 -0.06 -0.04 1.49 1.62 2bndA1 ILE 49 HG13 0.02 0.09 -0.17 -0.04 1.21 1.10 2bndA1 ILE 49 HG23 0.04 -0.04 -0.39 -0.04 0.93 0.49 2bndA1 ILE 49 HD13 0.04 -0.07 -0.05 -0.04 0.88 0.76 2bndA1 GLN 50 H 0.02 0.75 0.40 -0.55 8.47 9.10 2bndA1 GLN 50 HA 0.01 0.09 0.71 -0.75 4.36 4.42 2bndA1 GLN 50 HB2 0.01 -0.17 0.23 -0.04 2.15 2.18 2bndA1 GLN 50 HB3 0.00 0.07 0.13 -0.04 2.02 2.18 2bndA1 GLN 50 HG2 0.01 0.06 0.00 -0.04 2.40 2.43 2bndA1 GLN 50 HG3 0.02 0.27 0.20 -0.04 2.39 2.84 2bndA1 GLN 50 HE21 -0.00 -0.08 0.02 -0.04 6.97 6.86 2bndA1 GLN 50 HE22 0.00 0.07 0.03 -0.04 7.69 7.75 2bndA1 VAL 51 H 0.01 0.25 0.10 -0.55 8.24 8.05 2bndA1 VAL 51 HA 0.01 0.20 1.15 -0.75 4.13 4.74 2bndA1 VAL 51 HB 0.01 -0.02 0.05 -0.04 2.12 2.12 2bndA1 VAL 51 HG13 0.02 -0.04 -0.26 -0.04 0.97 0.65 2bndA1 VAL 51 HG23 0.01 0.07 -0.27 -0.04 0.95 0.72 2bndA1 GLY 52 H 0.01 0.60 0.40 -0.55 8.43 8.90 2bndA1 GLY 52 HA2 0.01 0.24 1.05 -0.51 4.01 4.81 2bndA1 GLY 52 HA3 0.02 0.01 0.39 -0.51 4.01 3.91 2bndA1 VAL 53 H 0.01 0.67 0.33 -0.55 8.24 8.70 2bndA1 VAL 53 HA 0.01 0.29 1.24 -0.75 4.13 4.91 2bndA1 VAL 53 HB 0.01 -0.04 0.03 -0.04 2.12 2.07 2bndA1 VAL 53 HG13 0.01 -0.01 -0.27 -0.04 0.97 0.66 2bndA1 VAL 53 HG23 0.02 0.00 -0.26 -0.04 0.95 0.66 2bndA1 VAL 54 H 0.01 0.55 0.23 -0.55 8.24 8.47 2bndA1 VAL 54 HA -0.02 0.23 0.91 -0.75 4.13 4.50 2bndA1 VAL 54 HB -0.00 -0.06 0.12 -0.04 2.12 2.13 2bndA1 VAL 54 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.80 2bndA1 VAL 54 HG23 -0.03 0.03 -0.16 -0.04 0.95 0.74 2bndA1 ILE 55 H -0.01 0.23 0.16 -0.55 8.25 8.08 2bndA1 ILE 55 HA 0.00 0.38 1.15 -0.75 4.18 4.96 2bndA1 ILE 55 HB 0.00 -0.03 0.09 -0.04 1.89 1.91 2bndA1 ILE 55 HG12 0.00 0.03 -0.18 -0.04 1.49 1.30 2bndA1 ILE 55 HG13 -0.00 0.02 -0.22 -0.04 1.21 0.97 2bndA1 ILE 55 HG23 0.00 0.07 -0.09 -0.04 0.93 0.87 2bndA1 ILE 55 HD13 -0.00 0.00 -0.16 -0.04 0.88 0.68 2bndA1 GLY 56 H 0.00 0.58 0.26 -0.55 8.43 8.73 2bndA1 GLY 56 HA2 0.02 0.10 0.68 -0.51 4.01 4.30 2bndA1 GLY 56 HA3 0.01 -0.24 0.51 -0.51 4.01 3.77 2bndA1 GLY 57 H 0.02 -0.03 0.30 -0.55 8.43 8.19 2bndA1 GLY 57 HA2 0.03 0.30 0.78 -0.51 4.01 4.61 2bndA1 GLY 57 HA3 0.05 0.19 0.38 -0.51 4.01 4.12 2bndA1 GLY 58 H 0.01 -0.14 0.24 -0.55 8.43 8.00 2bndA1 GLY 58 HA2 0.01 0.13 0.26 -0.51 4.01 3.91 2bndA1 GLY 58 HA3 0.00 -0.02 0.34 -0.51 4.01 3.83 2bndA1 ASN 59 H -0.00 -0.08 -0.58 -0.55 8.53 7.32 2bndA1 ASN 59 HA -0.01 0.23 0.44 -0.75 4.76 4.67 2bndA1 ASN 59 HB2 -0.00 0.18 -0.11 -0.04 2.88 2.90 2bndA1 ASN 59 HB3 -0.01 -0.00 -0.32 -0.04 2.79 2.41 2bndA1 ASN 59 HD21 0.01 -0.06 -0.21 -0.04 7.03 6.73 2bndA1 ASN 59 HD22 0.00 0.46 -0.30 -0.04 7.74 7.86 2bndA1 LEU 60 H -0.04 0.48 -0.20 -0.55 8.37 8.06 2bndA1 LEU 60 HA -0.29 0.19 1.01 -0.75 4.35 4.51 2bndA1 LEU 60 HB2 0.04 -0.04 0.19 -0.04 1.64 1.79 2bndA1 LEU 60 HB3 -0.07 0.01 0.01 -0.04 1.64 1.55 2bndA1 LEU 60 HG -0.01 -0.06 -0.31 -0.04 1.64 1.22 2bndA1 LEU 60 HD13 0.07 0.01 -0.03 -0.04 0.93 0.93 2bndA1 LEU 60 HD23 -0.02 0.01 0.01 -0.04 0.89 0.84 2bndA1 PHE 61 H 0.08 0.37 0.24 -0.55 8.34 8.48 2bndA1 PHE 61 HA 0.00 0.22 0.73 -0.75 4.62 4.81 2bndA1 PHE 61 HB2 0.00 -0.04 -0.16 -0.04 3.15 2.91 2bndA1 PHE 61 HB3 -0.00 -0.05 -0.13 -0.04 3.06 2.84 2bndA1 PHE 61 HD2 -0.00 -0.06 -0.09 -0.04 7.28 7.08 2bndA1 PHE 61 HE2 -0.01 0.01 -0.05 -0.04 7.38 7.28 2bndA1 PHE 61 HZ -0.02 0.02 -0.04 -0.04 7.32 7.24 2bndA1 ARG 62 H 0.17 0.35 0.11 -0.55 8.46 8.54 2bndA1 ARG 62 HA 0.07 0.10 0.80 -0.75 4.34 4.55 2bndA1 ARG 62 HB2 0.05 0.07 0.10 -0.04 1.90 2.07 2bndA1 ARG 62 HB3 0.03 -0.11 0.05 -0.04 1.80 1.74 2bndA1 ARG 62 HG2 0.04 0.01 -0.00 -0.04 1.67 1.68 2bndA1 ARG 62 HG3 0.03 0.13 -0.20 -0.04 1.67 1.58 2bndA1 ARG 62 HD2 0.02 0.11 0.01 -0.04 3.22 3.31 2bndA1 ARG 62 HD3 0.02 -0.05 0.04 -0.04 3.22 3.19 2bndA1 GLY 63 H 0.02 0.18 0.06 -0.55 8.43 8.14 2bndA1 GLY 63 HA2 -0.02 0.10 0.12 -0.51 4.01 3.69 2bndA1 GLY 63 HA3 -0.05 0.05 0.14 -0.51 4.01 3.64 2bndA1 ALA 64 H 0.01 0.05 -0.16 -0.55 8.40 7.75 2bndA1 ALA 64 HA 0.01 0.11 0.39 -0.75 4.34 4.09 2bndA1 ALA 64 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 2bndA1 GLY 65 H 0.03 0.02 -0.19 -0.55 8.43 7.74 2bndA1 GLY 65 HA2 0.02 0.09 0.34 -0.51 4.01 3.95 2bndA1 GLY 65 HA3 0.03 0.06 0.29 -0.51 4.01 3.88 2bndA1 LEU 66 H 0.04 0.31 -0.23 -0.55 8.37 7.94 2bndA1 LEU 66 HA 0.03 0.09 0.45 -0.75 4.35 4.18 2bndA1 LEU 66 HB2 -0.01 0.02 0.12 -0.04 1.64 1.73 2bndA1 LEU 66 HB3 -0.02 -0.01 -0.01 -0.04 1.64 1.56 2bndA1 LEU 66 HG 0.12 -0.01 0.03 -0.04 1.64 1.74 2bndA1 LEU 66 HD13 -0.08 -0.03 -0.08 -0.04 0.93 0.70 2bndA1 LEU 66 HD23 0.12 0.02 -0.01 -0.04 0.89 0.98 2bndA1 ALA 67 H -0.00 0.53 -0.06 -0.55 8.40 8.32 2bndA1 ALA 67 HA -0.01 0.36 0.30 -0.75 4.34 4.23 2bndA1 ALA 67 HB3 -0.00 -0.02 0.11 -0.04 1.41 1.46 2bndA1 LYS 68 H 0.01 0.45 -0.25 -0.55 8.42 8.07 2bndA1 LYS 68 HA 0.01 0.02 0.38 -0.75 4.32 3.98 2bndA1 LYS 68 HB2 0.01 0.16 0.13 -0.04 1.87 2.13 2bndA1 LYS 68 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 2bndA1 LYS 68 HG2 0.01 -0.01 0.02 -0.04 1.46 1.43 2bndA1 LYS 68 HG3 0.01 0.04 -0.00 -0.04 1.46 1.46 2bndA1 LYS 68 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.58 2bndA1 LYS 68 HD3 0.01 0.03 -0.00 -0.04 1.68 1.68 2bndA1 LYS 68 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 2bndA1 LYS 68 HE3 0.01 -0.08 -0.05 -0.04 2.99 2.83 2bndA1 ALA 69 H 0.01 0.31 -0.30 -0.55 8.40 7.87 2bndA1 ALA 69 HA 0.01 0.06 0.52 -0.75 4.34 4.17 2bndA1 ALA 69 HB3 0.01 -0.00 0.16 -0.04 1.41 1.53 2bndA1 GLY 70 H -0.00 0.50 -0.63 -0.55 8.43 7.76 2bndA1 GLY 70 HA2 -0.00 -0.00 0.29 -0.51 4.01 3.78 2bndA1 GLY 70 HA3 -0.00 0.13 0.82 -0.51 4.01 4.45 2bndA1 MET 71 H -0.01 0.24 -0.13 -0.55 8.47 8.03 2bndA1 MET 71 HA -0.02 0.05 0.45 -0.75 4.52 4.25 2bndA1 MET 71 HB2 -0.03 0.05 -0.01 -0.04 2.15 2.12 2bndA1 MET 71 HB3 -0.03 -0.00 -0.22 -0.04 2.03 1.74 2bndA1 MET 71 HG2 -0.05 0.08 -0.18 -0.04 2.63 2.44 2bndA1 MET 71 HG3 -0.04 -0.02 0.01 -0.04 2.56 2.47 2bndA1 MET 71 HE3 -0.06 0.02 -0.04 -0.04 2.10 1.97 2bndA1 ASN 72 H -0.03 0.11 0.14 -0.55 8.53 8.20 2bndA1 ASN 72 HA -0.02 0.15 0.46 -0.75 4.76 4.59 2bndA1 ASN 72 HB2 -0.05 0.01 0.17 -0.04 2.88 2.97 2bndA1 ASN 72 HB3 -0.06 -0.21 0.01 -0.04 2.79 2.49 2bndA1 ASN 72 HD21 -0.01 0.08 0.05 -0.04 7.03 7.11 2bndA1 ASN 72 HD22 -0.02 -0.02 0.08 -0.04 7.74 7.74 2bndA1 ARG 73 H -0.01 0.23 0.21 -0.55 8.46 8.33 2bndA1 ARG 73 HA -0.07 0.13 0.38 -0.75 4.34 4.03 2bndA1 ARG 73 HB2 0.05 0.13 0.16 -0.04 1.90 2.21 2bndA1 ARG 73 HB3 0.06 -0.00 0.14 -0.04 1.80 1.96 2bndA1 ARG 73 HG2 0.27 0.08 -0.00 -0.04 1.67 1.97 2bndA1 ARG 73 HG3 -0.39 -0.09 -0.17 -0.04 1.67 0.98 2bndA1 ARG 73 HD2 -0.07 0.04 0.06 -0.04 3.22 3.21 2bndA1 ARG 73 HD3 0.02 0.11 -0.02 -0.04 3.22 3.29 2bndA1 VAL 74 H -0.12 0.17 -0.07 -0.55 8.24 7.66 2bndA1 VAL 74 HA -0.47 0.02 0.37 -0.75 4.13 3.30 2bndA1 VAL 74 HB -0.18 -0.00 0.05 -0.04 2.12 1.95 2bndA1 VAL 74 HG13 -0.48 0.03 -0.10 -0.04 0.97 0.38 2bndA1 VAL 74 HG23 -0.06 0.02 0.05 -0.04 0.95 0.92 2bndA1 VAL 75 H -0.17 0.11 -0.27 -0.55 8.24 7.36 2bndA1 VAL 75 HA -0.19 0.10 0.45 -0.75 4.13 3.73 2bndA1 VAL 75 HB -0.08 0.05 0.06 -0.04 2.12 2.11 2bndA1 VAL 75 HG13 -0.04 0.02 -0.03 -0.04 0.97 0.87 2bndA1 VAL 75 HG23 -0.05 0.01 0.02 -0.04 0.95 0.89 2bndA1 GLY 76 H -0.13 0.55 -0.29 -0.55 8.43 8.00 2bndA1 GLY 76 HA2 -0.09 0.05 0.38 -0.51 4.01 3.84 2bndA1 GLY 76 HA3 -0.08 0.13 0.34 -0.51 4.01 3.89 2bndA1 ASP 77 H -0.20 0.68 -0.01 -0.55 8.40 8.32 2bndA1 ASP 77 HA -0.06 -0.15 0.44 -0.75 4.63 4.11 2bndA1 ASP 77 HB2 -0.30 0.20 0.18 -0.04 2.71 2.74 2bndA1 ASP 77 HB3 -0.12 0.02 0.10 -0.04 2.70 2.67 2bndA1 HIS 78 H -0.09 0.33 -0.52 -0.55 8.41 7.58 2bndA1 HIS 78 HA -0.04 0.07 0.49 -0.75 4.63 4.40 2bndA1 HIS 78 HB2 -0.07 0.08 0.25 -0.04 3.26 3.48 2bndA1 HIS 78 HB3 -0.05 0.00 0.01 -0.04 3.20 3.12 2bndA1 HIS 78 HD2 -0.04 -0.06 -0.14 -0.04 6.97 6.68 2bndA1 HIS 78 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.65 2bndA1 MET 79 H -0.01 0.66 0.06 -0.55 8.47 8.64 2bndA1 MET 79 HA -0.07 0.04 0.36 -0.75 4.52 4.09 2bndA1 MET 79 HB2 -0.19 0.09 0.13 -0.04 2.15 2.14 2bndA1 MET 79 HB3 -0.41 -0.03 -0.03 -0.04 2.03 1.52 2bndA1 MET 79 HG2 -0.17 -0.00 0.03 -0.04 2.63 2.45 2bndA1 MET 79 HG3 -0.09 0.09 0.10 -0.04 2.56 2.61 2bndA1 MET 79 HE3 -0.45 0.01 -0.03 -0.04 2.10 1.58 2bndA1 GLY 80 H -0.01 0.55 -0.35 -0.55 8.43 8.07 2bndA1 GLY 80 HA2 0.12 0.05 0.30 -0.51 4.01 3.97 2bndA1 GLY 80 HA3 0.05 -0.09 0.17 -0.51 4.01 3.63 2bndA1 MET 81 H 0.04 0.52 -0.32 -0.55 8.47 8.17 2bndA1 MET 81 HA 0.03 -0.10 0.47 -0.75 4.52 4.17 2bndA1 MET 81 HB2 0.03 0.22 0.24 -0.04 2.15 2.61 2bndA1 MET 81 HB3 0.01 -0.08 0.05 -0.04 2.03 1.97 2bndA1 MET 81 HG2 0.04 -0.21 -0.06 -0.04 2.63 2.36 2bndA1 MET 81 HG3 0.06 0.47 0.10 -0.04 2.56 3.15 2bndA1 MET 81 HE3 0.14 0.03 -0.49 -0.04 2.10 1.75 2bndA1 LEU 82 H 0.01 0.68 -0.01 -0.55 8.37 8.51 2bndA1 LEU 82 HA 0.00 0.01 0.33 -0.75 4.35 3.94 2bndA1 LEU 82 HB2 -0.01 0.13 0.13 -0.04 1.64 1.85 2bndA1 LEU 82 HB3 0.01 -0.01 0.01 -0.04 1.64 1.60 2bndA1 LEU 82 HG -0.03 0.05 -0.05 -0.04 1.64 1.58 2bndA1 LEU 82 HD13 -0.03 -0.00 -0.03 -0.04 0.93 0.83 2bndA1 LEU 82 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 2bndA1 ALA 83 H 0.06 0.38 -0.62 -0.55 8.40 7.67 2bndA1 ALA 83 HA 0.10 0.03 0.43 -0.75 4.34 4.15 2bndA1 ALA 83 HB3 0.17 0.07 0.18 -0.04 1.41 1.79 2bndA1 THR 84 H 0.04 0.41 0.01 -0.55 8.28 8.19 2bndA1 THR 84 HA 0.02 0.26 0.34 -0.75 4.39 4.26 2bndA1 THR 84 HB 0.01 0.18 0.22 -0.04 4.32 4.68 2bndA1 THR 84 HG23 0.03 -0.03 0.05 -0.04 1.22 1.23 2bndA1 VAL 85 H 0.02 0.46 -0.22 -0.55 8.24 7.95 2bndA1 VAL 85 HA 0.01 -0.04 0.44 -0.75 4.13 3.77 2bndA1 VAL 85 HB 0.01 0.27 0.16 -0.04 2.12 2.52 2bndA1 VAL 85 HG13 0.01 0.01 -0.12 -0.04 0.97 0.82 2bndA1 VAL 85 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91 2bndA1 MET 86 H 0.03 0.54 -0.02 -0.55 8.47 8.48 2bndA1 MET 86 HA 0.02 0.02 0.40 -0.75 4.52 4.20 2bndA1 MET 86 HB2 0.05 0.09 0.21 -0.04 2.15 2.46 2bndA1 MET 86 HB3 0.04 -0.06 0.03 -0.04 2.03 2.00 2bndA1 MET 86 HG2 0.03 -0.02 0.04 -0.04 2.63 2.64 2bndA1 MET 86 HG3 0.05 0.13 -0.01 -0.04 2.56 2.69 2bndA1 MET 86 HE3 0.04 -0.00 0.00 -0.04 2.10 2.10 2bndA1 ASN 87 H 0.02 0.53 -0.26 -0.55 8.53 8.27 2bndA1 ASN 87 HA 0.01 0.01 0.50 -0.75 4.76 4.53 2bndA1 ASN 87 HB2 0.01 0.21 0.22 -0.04 2.88 3.27 2bndA1 ASN 87 HB3 0.00 -0.08 -0.03 -0.04 2.79 2.65 2bndA1 ASN 87 HD21 0.02 -0.31 -0.03 -0.04 7.03 6.67 2bndA1 ASN 87 HD22 0.02 0.62 0.21 -0.04 7.74 8.54 2bndA1 GLY 88 H 0.00 0.65 0.08 -0.55 8.43 8.62 2bndA1 GLY 88 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.79 2bndA1 GLY 88 HA3 -0.01 0.04 0.32 -0.51 4.01 3.85 2bndA1 LEU 89 H -0.01 0.57 -0.31 -0.55 8.37 8.07 2bndA1 LEU 89 HA -0.03 0.02 0.36 -0.75 4.35 3.95 2bndA1 LEU 89 HB2 0.00 0.15 0.13 -0.04 1.64 1.88 2bndA1 LEU 89 HB3 -0.01 -0.01 -0.05 -0.04 1.64 1.53 2bndA1 LEU 89 HG -0.00 -0.00 0.01 -0.04 1.64 1.61 2bndA1 LEU 89 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.84 2bndA1 LEU 89 HD23 0.01 0.00 -0.06 -0.04 0.89 0.80 2bndA1 ALA 90 H -0.01 0.35 -0.21 -0.55 8.40 7.98 2bndA1 ALA 90 HA -0.02 0.00 0.42 -0.75 4.34 3.99 2bndA1 ALA 90 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 2bndA1 MET 91 H -0.02 0.64 -0.03 -0.55 8.47 8.51 2bndA1 MET 91 HA -0.03 -0.02 0.34 -0.75 4.52 4.07 2bndA1 MET 91 HB2 -0.01 -0.05 -0.00 -0.04 2.15 2.04 2bndA1 MET 91 HB3 -0.03 0.05 0.08 -0.04 2.03 2.09 2bndA1 MET 91 HG2 -0.01 -0.04 -0.11 -0.04 2.63 2.42 2bndA1 MET 91 HG3 -0.02 0.04 -0.24 -0.04 2.56 2.30 2bndA1 MET 91 HE3 0.00 -0.02 -0.10 -0.04 2.10 1.94 2bndA1 ARG 92 H -0.07 0.82 -0.10 -0.55 8.46 8.57 2bndA1 ARG 92 HA -0.17 -0.00 0.29 -0.75 4.34 3.71 2bndA1 ARG 92 HB2 -0.11 -0.01 0.04 -0.04 1.90 1.78 2bndA1 ARG 92 HB3 -0.14 0.11 0.12 -0.04 1.80 1.85 2bndA1 ARG 92 HG2 -0.76 0.02 -0.20 -0.04 1.67 0.69 2bndA1 ARG 92 HG3 -0.29 -0.05 -0.17 -0.04 1.67 1.12 2bndA1 ARG 92 HD2 -0.08 -0.02 0.01 -0.04 3.22 3.09 2bndA1 ARG 92 HD3 -0.08 -0.08 0.00 -0.04 3.22 3.02 2bndA1 ASP 93 H -0.10 0.62 -0.09 -0.55 8.40 8.28 2bndA1 ASP 93 HA -0.08 0.01 0.41 -0.75 4.63 4.22 2bndA1 ASP 93 HB2 -0.03 0.09 0.15 -0.04 2.71 2.88 2bndA1 ASP 93 HB3 -0.03 0.04 0.13 -0.04 2.70 2.79 2bndA1 ALA 94 H -0.05 0.54 -0.17 -0.55 8.40 8.18 2bndA1 ALA 94 HA -0.03 -0.03 0.37 -0.75 4.34 3.89 2bndA1 ALA 94 HB3 -0.02 0.02 -0.02 -0.04 1.41 1.35 2bndA1 LEU 95 H -0.06 0.54 -0.17 -0.55 8.37 8.13 2bndA1 LEU 95 HA -0.00 -0.02 0.35 -0.75 4.35 3.92 2bndA1 LEU 95 HB2 -0.08 0.07 0.15 -0.04 1.64 1.73 2bndA1 LEU 95 HB3 0.00 0.13 -0.11 -0.04 1.64 1.62 2bndA1 LEU 95 HG 0.01 0.03 -0.11 -0.04 1.64 1.54 2bndA1 LEU 95 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.86 2bndA1 LEU 95 HD23 -0.02 -0.02 -0.16 -0.04 0.89 0.64 2bndA1 HIS 96 H -0.03 0.59 -0.09 -0.55 8.41 8.33 2bndA1 HIS 96 HA -0.06 0.11 0.50 -0.75 4.63 4.43 2bndA1 HIS 96 HB2 -0.05 0.07 0.24 -0.04 3.26 3.48 2bndA1 HIS 96 HB3 -0.07 -0.07 0.03 -0.04 3.20 3.05 2bndA1 HIS 96 HD2 -0.01 0.23 0.04 -0.04 6.97 7.18 2bndA1 HIS 96 HE1 -0.01 -0.05 0.03 -0.04 7.75 7.68 2bndA1 ARG 97 H -0.03 0.77 0.06 -0.55 8.46 8.71 2bndA1 ARG 97 HA -0.29 -0.00 0.41 -0.75 4.34 3.70 2bndA1 ARG 97 HB2 -0.07 0.08 0.14 -0.04 1.90 2.00 2bndA1 ARG 97 HB3 -0.11 -0.06 0.05 -0.04 1.80 1.64 2bndA1 ARG 97 HG2 -0.08 -0.03 0.06 -0.04 1.67 1.58 2bndA1 ARG 97 HG3 -0.04 0.05 0.06 -0.04 1.67 1.70 2bndA1 ARG 97 HD2 -0.03 -0.02 0.00 -0.04 3.22 3.12 2bndA1 ARG 97 HD3 -0.02 -0.04 -0.00 -0.04 3.22 3.11 2bndA1 ALA 98 H -0.11 0.39 -0.58 -0.55 8.40 7.55 2bndA1 ALA 98 HA -0.06 0.05 0.64 -0.75 4.34 4.22 2bndA1 ALA 98 HB3 0.01 -0.02 0.05 -0.04 1.41 1.41 2bndA1 TYR 99 H -0.41 0.59 -0.49 -0.55 8.29 7.43 2bndA1 TYR 99 HA 0.02 0.04 0.34 -0.75 4.56 4.20 2bndA1 TYR 99 HB2 0.01 0.12 0.07 -0.04 3.06 3.23 2bndA1 TYR 99 HB3 0.00 -0.09 0.17 -0.04 2.98 3.03 2bndA1 TYR 99 HD2 0.00 0.01 -0.16 -0.04 7.15 6.96 2bndA1 TYR 99 HE2 0.00 -0.08 0.02 -0.04 6.85 6.75 2bndA1 VAL 100 H 0.06 0.69 0.01 -0.55 8.24 8.45 2bndA1 VAL 100 HA 0.07 0.15 0.90 -0.75 4.13 4.50 2bndA1 VAL 100 HB 0.05 -0.06 0.04 -0.04 2.12 2.11 2bndA1 VAL 100 HG13 0.04 0.00 -0.15 -0.04 0.97 0.83 2bndA1 VAL 100 HG23 0.05 0.03 -0.11 -0.04 0.95 0.88 2bndA1 ASN 101 H 0.06 0.21 0.14 -0.55 8.53 8.39 2bndA1 ASN 101 HA 0.07 0.01 0.50 -0.75 4.76 4.59 2bndA1 ASN 101 HB2 0.03 0.14 0.25 -0.04 2.88 3.27 2bndA1 ASN 101 HB3 0.03 -0.02 0.05 -0.04 2.79 2.81 2bndA1 ASN 101 HD21 0.02 -0.04 0.04 -0.04 7.03 7.01 2bndA1 ASN 101 HD22 0.02 0.13 0.05 -0.04 7.74 7.90 2bndA1 ALA 102 H 0.22 0.26 0.29 -0.55 8.40 8.62 2bndA1 ALA 102 HA 0.05 0.25 0.75 -0.75 4.34 4.63 2bndA1 ALA 102 HB3 -0.01 -0.02 -0.10 -0.04 1.41 1.25 2bndA1 ARG 103 H 0.02 0.57 0.29 -0.55 8.46 8.79 2bndA1 ARG 103 HA 0.04 0.09 0.74 -0.75 4.34 4.46 2bndA1 ARG 103 HB2 0.05 0.00 -0.14 -0.04 1.90 1.77 2bndA1 ARG 103 HB3 0.03 0.02 -0.03 -0.04 1.80 1.77 2bndA1 ARG 103 HG2 0.03 0.00 -0.45 -0.04 1.67 1.20 2bndA1 ARG 103 HG3 0.03 -0.02 0.04 -0.04 1.67 1.68 2bndA1 ARG 103 HD2 0.01 0.03 -0.13 -0.04 3.22 3.09 2bndA1 ARG 103 HD3 0.01 -0.06 -0.15 -0.04 3.22 2.97 2bndA1 LEU 104 H 0.00 0.19 0.18 -0.55 8.37 8.20 2bndA1 LEU 104 HA 0.00 0.15 0.91 -0.75 4.35 4.66 2bndA1 LEU 104 HB2 -0.03 0.01 -0.01 -0.04 1.64 1.57 2bndA1 LEU 104 HB3 -0.01 0.03 0.14 -0.04 1.64 1.76 2bndA1 LEU 104 HG 0.01 -0.00 -0.38 -0.04 1.64 1.23 2bndA1 LEU 104 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.86 2bndA1 LEU 104 HD23 -0.01 0.01 -0.20 -0.04 0.89 0.66 2bndA1 MET 105 H 0.04 0.77 0.41 -0.55 8.47 9.14 2bndA1 MET 105 HA 0.06 0.39 0.74 -0.75 4.52 4.94 2bndA1 MET 105 HB2 0.15 0.03 -0.04 -0.04 2.15 2.26 2bndA1 MET 105 HB3 0.18 -0.12 -0.29 -0.04 2.03 1.77 2bndA1 MET 105 HG2 0.05 0.07 -0.33 -0.04 2.63 2.37 2bndA1 MET 105 HG3 0.06 0.06 -0.36 -0.04 2.56 2.29 2bndA1 MET 105 HE3 0.24 0.01 -0.17 -0.04 2.10 2.14 2bndA1 SER 106 H 0.07 0.36 0.19 -0.55 8.46 8.54 2bndA1 SER 106 HA 0.03 0.21 0.93 -0.75 4.49 4.90 2bndA1 SER 106 HB2 0.02 -0.00 -0.21 -0.04 3.95 3.71 2bndA1 SER 106 HB3 0.02 0.04 -0.14 -0.04 3.93 3.81 2bndA1 ALA 107 H 0.00 0.45 0.01 -0.55 8.40 8.31 2bndA1 ALA 107 HA 0.09 0.05 0.36 -0.75 4.34 4.09 2bndA1 ALA 107 HB3 -0.03 0.08 -0.21 -0.04 1.41 1.21 2bndA1 ILE 108 H 0.01 -0.02 -0.36 -0.55 8.25 7.33 2bndA1 ILE 108 HA -0.01 0.23 0.73 -0.75 4.18 4.38 2bndA1 ILE 108 HB -0.02 -0.12 0.05 -0.04 1.89 1.75 2bndA1 ILE 108 HG12 -0.05 0.15 -0.03 -0.04 1.49 1.53 2bndA1 ILE 108 HG13 -0.02 -0.07 -0.09 -0.04 1.21 1.00 2bndA1 ILE 108 HG23 -0.06 0.02 -0.15 -0.04 0.93 0.70 2bndA1 ILE 108 HD13 -0.09 -0.02 -0.02 -0.04 0.88 0.71 2bndA1 PRO 109 HA 0.02 -0.06 0.27 -0.51 4.44 4.15 2bndA1 PRO 109 HB2 -0.00 0.01 0.11 -0.04 2.28 2.36 2bndA1 PRO 109 HB3 0.01 -0.01 0.06 -0.04 2.02 2.04 2bndA1 PRO 109 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 2bndA1 PRO 109 HG3 0.02 0.06 0.07 -0.04 2.03 2.14 2bndA1 PRO 109 HD2 -0.01 0.05 0.16 -0.04 3.68 3.85 2bndA1 PRO 109 HD3 0.01 0.51 0.26 -0.04 3.65 4.39 2bndA1 LEU 110 H 0.01 0.11 -0.09 -0.55 8.37 7.86 2bndA1 LEU 110 HA -0.00 0.20 0.85 -0.75 4.35 4.64 2bndA1 LEU 110 HB2 -0.00 0.14 -0.12 -0.04 1.64 1.62 2bndA1 LEU 110 HB3 0.01 -0.05 0.04 -0.04 1.64 1.59 2bndA1 LEU 110 HG 0.00 -0.06 0.04 -0.04 1.64 1.59 2bndA1 LEU 110 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.89 2bndA1 LEU 110 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.79 2bndA1 ASN 111 H 0.00 0.11 -0.12 -0.55 8.53 7.98 2bndA1 ASN 111 HA 0.01 0.05 0.38 -0.75 4.76 4.44 2bndA1 ASN 111 HB2 0.00 0.02 0.04 -0.04 2.88 2.90 2bndA1 ASN 111 HB3 0.00 0.03 0.04 -0.04 2.79 2.82 2bndA1 ASN 111 HD21 0.00 0.01 0.00 -0.04 7.03 7.00 2bndA1 ASN 111 HD22 0.00 0.03 0.01 -0.04 7.74 7.75 2bndA1 ALA 112 H 0.01 0.15 0.11 -0.55 8.40 8.13 2bndA1 ALA 112 HA 0.01 0.00 0.38 -0.75 4.34 3.98 2bndA1 ALA 112 HB3 0.01 0.04 0.19 -0.04 1.41 1.60 2bndA1 VAL 113 H 0.01 0.34 -0.12 -0.55 8.24 7.92 2bndA1 VAL 113 HA 0.01 0.04 0.44 -0.75 4.13 3.87 2bndA1 VAL 113 HB 0.01 0.03 0.04 -0.04 2.12 2.16 2bndA1 VAL 113 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.88 2bndA1 VAL 113 HG23 0.01 0.01 0.04 -0.04 0.95 0.96 2bndA1 CYS 114 H 0.01 0.41 -0.06 -0.55 8.50 8.32 2bndA1 CYS 114 HA 0.02 0.14 0.48 -0.75 4.58 4.46 2bndA1 CYS 114 HB2 0.02 0.32 0.06 -0.04 2.97 3.32 2bndA1 CYS 114 HB3 0.01 0.04 -0.15 -0.04 2.97 2.83 2bndA1 ASP 115 H 0.02 0.37 0.19 -0.55 8.40 8.43 2bndA1 ASP 115 HA 0.01 0.11 0.81 -0.75 4.63 4.81 2bndA1 ASP 115 HB2 0.01 0.09 0.03 -0.04 2.71 2.80 2bndA1 ASP 115 HB3 0.01 -0.00 0.08 -0.04 2.70 2.74 2bndA1 SER 116 H 0.02 0.13 0.10 -0.55 8.46 8.16 2bndA1 SER 116 HA 0.05 0.08 0.69 -0.75 4.49 4.55 2bndA1 SER 116 HB2 0.04 0.16 -0.01 -0.04 3.95 4.11 2bndA1 SER 116 HB3 0.03 -0.11 0.05 -0.04 3.93 3.85 2bndA1 TYR 117 H 0.17 0.61 0.00 -0.55 8.29 8.52 2bndA1 TYR 117 HA 0.02 0.00 0.23 -0.75 4.56 4.05 2bndA1 TYR 117 HB2 0.02 -0.04 -0.32 -0.04 3.06 2.68 2bndA1 TYR 117 HB3 0.02 0.06 -0.08 -0.04 2.98 2.94 2bndA1 TYR 117 HD2 0.03 0.03 -0.16 -0.04 7.15 7.01 2bndA1 TYR 117 HE2 0.07 0.05 -0.14 -0.04 6.85 6.79 2bndA1 SER 118 H -0.33 0.20 0.02 -0.55 8.46 7.81 2bndA1 SER 118 HA -0.32 0.18 0.81 -0.75 4.49 4.40 2bndA1 SER 118 HB2 -0.10 0.16 -0.09 -0.04 3.95 3.88 2bndA1 SER 118 HB3 -0.13 0.01 0.14 -0.04 3.93 3.91 2bndA1 TRP 119 H -0.38 0.26 0.01 -0.55 7.97 7.31 2bndA1 TRP 119 HA -0.23 0.08 0.30 -0.75 4.62 4.03 2bndA1 TRP 119 HB2 -0.05 0.04 0.06 -0.04 3.23 3.24 2bndA1 TRP 119 HB3 -0.12 -0.04 0.08 -0.04 3.23 3.10 2bndA1 TRP 119 HD1 0.10 -0.05 -0.14 -0.04 7.22 7.09 2bndA1 TRP 119 HE1 0.02 0.41 -0.09 -0.04 10.20 10.49 2bndA1 TRP 119 HE3 -0.05 -0.12 -0.10 -0.04 7.59 7.28 2bndA1 TRP 119 HZ2 0.00 0.10 -0.02 -0.04 7.44 7.48 2bndA1 TRP 119 HZ3 -0.02 -0.02 -0.04 -0.04 7.13 7.01 2bndA1 TRP 119 HH2 -0.01 0.02 -0.03 -0.04 7.19 7.13 2bndA1 ALA 120 H 0.04 0.05 -0.28 -0.55 8.40 7.66 2bndA1 ALA 120 HA -0.80 0.15 0.40 -0.75 4.34 3.33 2bndA1 ALA 120 HB3 -0.03 0.01 0.05 -0.04 1.41 1.39 2bndA1 GLU 121 H -0.15 0.06 -0.07 -0.55 8.60 7.89 2bndA1 GLU 121 HA -0.13 0.06 0.36 -0.75 4.29 3.83 2bndA1 GLU 121 HB2 -0.08 -0.03 0.09 -0.04 2.09 2.03 2bndA1 GLU 121 HB3 -0.10 0.03 0.08 -0.04 1.99 1.96 2bndA1 GLU 121 HG2 -0.04 0.00 -0.06 -0.04 2.34 2.19 2bndA1 GLU 121 HG3 -0.06 0.01 -0.12 -0.04 2.34 2.14 2bndA1 ALA 122 H -0.22 0.67 -0.32 -0.55 8.40 7.99 2bndA1 ALA 122 HA -0.05 0.01 0.27 -0.75 4.34 3.81 2bndA1 ALA 122 HB3 -0.04 0.01 -0.04 -0.04 1.41 1.30 2bndA1 ILE 123 H -0.45 0.55 -0.09 -0.55 8.25 7.71 2bndA1 ILE 123 HA -0.19 0.05 0.40 -0.75 4.18 3.69 2bndA1 ILE 123 HB -0.58 0.07 0.18 -0.04 1.89 1.51 2bndA1 ILE 123 HG12 -0.94 0.17 0.15 -0.04 1.49 0.82 2bndA1 ILE 123 HG13 -1.23 -0.06 0.02 -0.04 1.21 -0.10 2bndA1 ILE 123 HG23 -0.21 -0.00 -0.11 -0.04 0.93 0.57 2bndA1 ILE 123 HD13 -0.09 0.00 0.01 -0.04 0.88 0.75 2bndA1 SER 124 H -0.23 0.49 -0.11 -0.55 8.46 8.06 2bndA1 SER 124 HA -0.11 0.03 0.35 -0.75 4.49 4.00 2bndA1 SER 124 HB2 -0.13 -0.03 0.05 -0.04 3.95 3.80 2bndA1 SER 124 HB3 -0.11 0.03 0.12 -0.04 3.93 3.94 2bndA1 LEU 125 H -0.09 0.70 -0.18 -0.55 8.37 8.25 2bndA1 LEU 125 HA -0.03 -0.00 0.30 -0.75 4.35 3.86 2bndA1 LEU 125 HB2 -0.04 0.15 0.11 -0.04 1.64 1.82 2bndA1 LEU 125 HB3 -0.01 -0.03 -0.13 -0.04 1.64 1.42 2bndA1 LEU 125 HG -0.05 0.03 0.01 -0.04 1.64 1.59 2bndA1 LEU 125 HD13 -0.02 -0.05 -0.22 -0.04 0.93 0.60 2bndA1 LEU 125 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.73 2bndA1 LEU 126 H -0.06 0.54 -0.15 -0.55 8.37 8.15 2bndA1 LEU 126 HA -0.02 0.08 0.47 -0.75 4.35 4.14 2bndA1 LEU 126 HB2 -0.06 0.10 0.21 -0.04 1.64 1.85 2bndA1 LEU 126 HB3 -0.02 -0.03 -0.01 -0.04 1.64 1.54 2bndA1 LEU 126 HG -0.03 0.13 -0.01 -0.04 1.64 1.69 2bndA1 LEU 126 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.77 2bndA1 LEU 126 HD23 0.00 -0.00 -0.14 -0.04 0.89 0.71 2bndA1 ARG 127 H -0.06 0.68 -0.09 -0.55 8.46 8.44 2bndA1 ARG 127 HA -0.02 0.03 0.45 -0.75 4.34 4.05 2bndA1 ARG 127 HB2 -0.05 0.11 0.11 -0.04 1.90 2.02 2bndA1 ARG 127 HB3 -0.03 -0.08 0.15 -0.04 1.80 1.79 2bndA1 ARG 127 HG2 -0.03 -0.04 0.04 -0.04 1.67 1.61 2bndA1 ARG 127 HG3 -0.06 0.12 0.06 -0.04 1.67 1.74 2bndA1 ARG 127 HD2 -0.06 -0.05 -0.04 -0.04 3.22 3.03 2bndA1 ARG 127 HD3 -0.09 -0.04 -0.13 -0.04 3.22 2.92 2bndA1 ASN 128 H -0.02 0.32 -0.94 -0.55 8.53 7.34 2bndA1 ASN 128 HA -0.01 0.15 0.92 -0.75 4.76 5.07 2bndA1 ASN 128 HB2 -0.02 0.09 0.07 -0.04 2.88 2.97 2bndA1 ASN 128 HB3 -0.01 -0.08 0.13 -0.04 2.79 2.79 2bndA1 ASN 128 HD21 -0.01 -0.07 -0.01 -0.04 7.03 6.89 2bndA1 ASN 128 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.70 2bndA1 ASN 129 H -0.01 0.38 -0.19 -0.55 8.53 8.17 2bndA1 ASN 129 HA 0.00 0.06 0.32 -0.75 4.76 4.39 2bndA1 ASN 129 HB2 0.00 0.11 -0.12 -0.04 2.88 2.83 2bndA1 ASN 129 HB3 0.01 -0.03 0.20 -0.04 2.79 2.93 2bndA1 ASN 129 HD21 0.00 -0.01 -0.07 -0.04 7.03 6.91 2bndA1 ASN 129 HD22 -0.00 -0.02 -0.25 -0.04 7.74 7.43 2bndA1 ARG 130 H 0.00 0.33 -0.04 -0.55 8.46 8.20 2bndA1 ARG 130 HA 0.02 0.26 0.93 -0.75 4.34 4.79 2bndA1 ARG 130 HB2 0.00 0.04 -0.11 -0.04 1.90 1.79 2bndA1 ARG 130 HB3 0.02 -0.08 -0.25 -0.04 1.80 1.45 2bndA1 ARG 130 HG2 0.02 -0.07 -0.12 -0.04 1.67 1.46 2bndA1 ARG 130 HG3 0.01 0.25 -0.40 -0.04 1.67 1.48 2bndA1 ARG 130 HD2 -0.00 -0.01 -0.09 -0.04 3.22 3.07 2bndA1 ARG 130 HD3 0.02 -0.09 -0.14 -0.04 3.22 2.96 2bndA1 VAL 131 H 0.03 0.66 0.33 -0.55 8.24 8.71 2bndA1 VAL 131 HA 0.01 0.24 0.67 -0.75 4.13 4.30 2bndA1 VAL 131 HB 0.02 -0.04 0.15 -0.04 2.12 2.21 2bndA1 VAL 131 HG13 0.01 -0.04 -0.22 -0.04 0.97 0.67 2bndA1 VAL 131 HG23 0.02 0.02 -0.02 -0.04 0.95 0.93 2bndA1 VAL 132 H 0.01 0.61 0.39 -0.55 8.24 8.70 2bndA1 VAL 132 HA 0.02 0.22 1.05 -0.75 4.13 4.67 2bndA1 VAL 132 HB 0.03 -0.06 0.18 -0.04 2.12 2.22 2bndA1 VAL 132 HG13 0.06 -0.04 -0.18 -0.04 0.97 0.77 2bndA1 VAL 132 HG23 0.00 0.10 -0.14 -0.04 0.95 0.87 2bndA1 ILE 133 H 0.01 0.71 0.31 -0.55 8.25 8.74 2bndA1 ILE 133 HA 0.00 0.18 0.89 -0.75 4.18 4.50 2bndA1 ILE 133 HB -0.01 -0.12 0.20 -0.04 1.89 1.93 2bndA1 ILE 133 HG12 -0.01 0.02 -0.14 -0.04 1.49 1.31 2bndA1 ILE 133 HG13 -0.01 0.08 -0.14 -0.04 1.21 1.10 2bndA1 ILE 133 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.81 2bndA1 ILE 133 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.65 2bndA1 LEU 134 H -0.01 0.60 0.25 -0.55 8.37 8.67 2bndA1 LEU 134 HA -0.00 0.22 0.98 -0.75 4.35 4.80 2bndA1 LEU 134 HB2 -0.07 -0.06 0.12 -0.04 1.64 1.59 2bndA1 LEU 134 HB3 -0.16 0.03 0.01 -0.04 1.64 1.47 2bndA1 LEU 134 HG -0.15 -0.01 -0.10 -0.04 1.64 1.33 2bndA1 LEU 134 HD13 0.10 0.01 -0.27 -0.04 0.93 0.73 2bndA1 LEU 134 HD23 0.01 0.01 -0.19 -0.04 0.89 0.68 2bndA1 SER 135 H -0.00 0.61 0.24 -0.55 8.46 8.76 2bndA1 SER 135 HA -0.01 0.11 0.79 -0.75 4.49 4.63 2bndA1 SER 135 HB2 0.00 -0.21 -0.10 -0.04 3.95 3.61 2bndA1 SER 135 HB3 -0.00 0.05 0.00 -0.04 3.93 3.94 2bndA1 ALA 136 H 0.00 0.14 0.12 -0.55 8.40 8.12 2bndA1 ALA 136 HA 0.01 0.07 0.35 -0.75 4.34 4.01 2bndA1 ALA 136 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 2bndA1 GLY 137 H -0.02 0.07 -0.50 -0.55 8.43 7.44 2bndA1 GLY 137 HA2 -0.04 0.07 0.23 -0.51 4.01 3.77 2bndA1 GLY 137 HA3 -0.01 -0.14 0.29 -0.51 4.01 3.65 2bndA1 THR 138 H -0.03 0.03 0.15 -0.55 8.28 7.87 2bndA1 THR 138 HA -0.13 0.20 0.59 -0.75 4.39 4.30 2bndA1 THR 138 HB -0.26 0.11 0.06 -0.04 4.32 4.19 2bndA1 THR 138 HG23 -0.23 -0.02 -0.06 -0.04 1.22 0.87 2bndA1 GLY 139 H -0.00 0.10 0.01 -0.55 8.43 7.99 2bndA1 GLY 139 HA2 0.01 0.03 0.23 -0.51 4.01 3.77 2bndA1 GLY 139 HA3 0.01 0.23 0.54 -0.51 4.01 4.28 2bndA1 ASN 140 H 0.06 -0.05 -0.30 -0.55 8.53 7.68 2bndA1 ASN 140 HA 0.13 0.27 0.91 -0.75 4.76 5.31 2bndA1 ASN 140 HB2 0.24 -0.12 -0.06 -0.04 2.88 2.90 2bndA1 ASN 140 HB3 0.33 0.12 -0.02 -0.04 2.79 3.18 2bndA1 ASN 140 HD21 0.02 0.05 -0.08 -0.04 7.03 6.97 2bndA1 ASN 140 HD22 -0.06 -0.08 -0.11 -0.04 7.74 7.45 2bndA1 PRO 141 HA -0.12 0.01 0.51 -0.51 4.44 4.33 2bndA1 PRO 141 HB2 -0.99 -0.04 0.03 -0.04 2.28 1.24 2bndA1 PRO 141 HB3 -0.35 0.08 0.11 -0.04 2.02 1.82 2bndA1 PRO 141 HG2 0.06 0.06 -0.02 -0.04 2.03 2.10 2bndA1 PRO 141 HG3 -0.09 0.04 0.05 -0.04 2.03 2.00 2bndA1 PRO 141 HD2 0.14 0.14 0.20 -0.04 3.68 4.13 2bndA1 PRO 141 HD3 0.11 0.20 0.12 -0.04 3.65 4.04 2bndA1 PHE 142 H -0.41 0.05 0.16 -0.55 8.34 7.58 2bndA1 PHE 142 HA -0.12 -0.04 0.32 -0.75 4.62 4.03 2bndA1 PHE 142 HB2 -0.31 0.29 0.13 -0.04 3.15 3.21 2bndA1 PHE 142 HB3 -0.26 -0.02 0.19 -0.04 3.06 2.92 2bndA1 PHE 142 HD2 -0.07 0.08 -0.12 -0.04 7.28 7.12 2bndA1 PHE 142 HE2 -0.05 0.03 -0.04 -0.04 7.38 7.28 2bndA1 PHE 142 HZ -0.05 -0.02 -0.03 -0.04 7.32 7.18 2bndA1 PHE 143 H 0.08 0.15 -0.08 -0.55 8.34 7.94 2bndA1 PHE 143 HA 0.06 0.14 0.75 -0.75 4.62 4.81 2bndA1 PHE 143 HB2 0.03 0.21 -0.13 -0.04 3.15 3.22 2bndA1 PHE 143 HB3 0.03 -0.10 0.01 -0.04 3.06 2.96 2bndA1 PHE 143 HD2 0.05 -0.08 -0.12 -0.04 7.28 7.10 2bndA1 PHE 143 HE2 0.05 -0.01 -0.05 -0.04 7.38 7.34 2bndA1 PHE 143 HZ 0.04 0.03 -0.03 -0.04 7.32 7.31 2bndA1 THR 144 H 0.25 0.14 0.21 -0.55 8.28 8.33 2bndA1 THR 144 HA 0.08 0.26 0.98 -0.75 4.39 4.96 2bndA1 THR 144 HB 0.06 -0.03 0.18 -0.04 4.32 4.49 2bndA1 THR 144 HG23 0.06 0.05 -0.03 -0.04 1.22 1.25 2bndA1 THR 145 H 0.04 0.19 0.19 -0.55 8.28 8.16 2bndA1 THR 145 HA 0.02 0.09 0.42 -0.75 4.39 4.16 2bndA1 THR 145 HB 0.01 0.17 -0.11 -0.04 4.32 4.35 2bndA1 THR 145 HG23 0.02 0.03 0.11 -0.04 1.22 1.33 2bndA1 ASP 146 H 0.04 -0.04 -0.36 -0.55 8.40 7.50 2bndA1 ASP 146 HA 0.03 0.21 0.40 -0.75 4.63 4.51 2bndA1 ASP 146 HB2 0.05 -0.16 0.11 -0.04 2.71 2.67 2bndA1 ASP 146 HB3 0.06 0.10 -0.05 -0.04 2.70 2.77 2bndA1 SER 147 H 0.08 0.08 -0.13 -0.55 8.46 7.94 2bndA1 SER 147 HA 0.05 0.07 0.43 -0.75 4.49 4.28 2bndA1 SER 147 HB2 0.11 0.07 0.21 -0.04 3.95 4.30 2bndA1 SER 147 HB3 -0.05 0.14 -0.04 -0.04 3.93 3.93 2bndA1 ALA 148 H -0.00 0.24 -0.18 -0.55 8.40 7.91 2bndA1 ALA 148 HA -0.10 0.07 0.24 -0.75 4.34 3.79 2bndA1 ALA 148 HB3 -0.05 0.05 -0.01 -0.04 1.41 1.36 2bndA1 ALA 149 H -0.01 0.38 -0.41 -0.55 8.40 7.82 2bndA1 ALA 149 HA -0.02 0.02 0.29 -0.75 4.34 3.88 2bndA1 ALA 149 HB3 0.01 0.04 0.06 -0.04 1.41 1.49 2bndA1 CYS 150 H 0.01 0.41 -0.05 -0.55 8.50 8.31 2bndA1 CYS 150 HA 0.00 0.09 0.42 -0.75 4.58 4.33 2bndA1 CYS 150 HB2 0.00 -0.04 0.20 -0.04 2.97 3.09 2bndA1 CYS 150 HB3 -0.01 0.01 0.01 -0.04 2.97 2.94 2bndA1 LEU 151 H -0.06 0.74 -0.05 -0.55 8.37 8.45 2bndA1 LEU 151 HA -0.10 0.06 0.38 -0.75 4.35 3.92 2bndA1 LEU 151 HB2 -0.12 -0.07 0.01 -0.04 1.64 1.42 2bndA1 LEU 151 HB3 -0.11 0.01 0.08 -0.04 1.64 1.58 2bndA1 LEU 151 HG -0.09 0.03 -0.31 -0.04 1.64 1.23 2bndA1 LEU 151 HD13 -0.12 -0.00 -0.01 -0.04 0.93 0.76 2bndA1 LEU 151 HD23 -0.14 -0.02 -0.05 -0.04 0.89 0.64 2bndA1 ARG 152 H -0.07 0.83 -0.04 -0.55 8.46 8.63 2bndA1 ARG 152 HA -0.02 -0.00 0.39 -0.75 4.34 3.96 2bndA1 ARG 152 HB2 -0.05 0.07 0.02 -0.04 1.90 1.90 2bndA1 ARG 152 HB3 -0.05 -0.04 -0.03 -0.04 1.80 1.64 2bndA1 ARG 152 HG2 -0.14 0.14 0.03 -0.04 1.67 1.66 2bndA1 ARG 152 HG3 -0.18 -0.05 -0.07 -0.04 1.67 1.32 2bndA1 ARG 152 HD2 -0.50 -0.03 -0.06 -0.04 3.22 2.59 2bndA1 ARG 152 HD3 -0.21 -0.03 -0.11 -0.04 3.22 2.83 2bndA1 GLY 153 H -0.02 0.44 -0.38 -0.55 8.43 7.93 2bndA1 GLY 153 HA2 0.02 -0.00 0.34 -0.51 4.01 3.85 2bndA1 GLY 153 HA3 0.00 0.08 0.23 -0.51 4.01 3.81 2bndA1 ILE 154 H -0.04 0.51 -0.11 -0.55 8.25 8.06 2bndA1 ILE 154 HA -0.01 0.12 0.40 -0.75 4.18 3.94 2bndA1 ILE 154 HB -0.15 0.01 0.12 -0.04 1.89 1.82 2bndA1 ILE 154 HG12 -0.07 0.05 -0.01 -0.04 1.49 1.41 2bndA1 ILE 154 HG13 -0.08 0.26 0.10 -0.04 1.21 1.45 2bndA1 ILE 154 HG23 -0.27 -0.00 -0.08 -0.04 0.93 0.53 2bndA1 ILE 154 HD13 -0.35 -0.05 -0.15 -0.04 0.88 0.28 2bndA1 GLU 155 H 0.01 0.42 -0.25 -0.55 8.60 8.23 2bndA1 GLU 155 HA 0.02 0.03 0.39 -0.75 4.29 3.98 2bndA1 GLU 155 HB2 0.13 0.06 0.17 -0.04 2.09 2.42 2bndA1 GLU 155 HB3 0.39 -0.06 -0.06 -0.04 1.99 2.21 2bndA1 GLU 155 HG2 -0.09 -0.05 0.01 -0.04 2.34 2.17 2bndA1 GLU 155 HG3 -0.04 0.06 0.03 -0.04 2.34 2.34 2bndA1 ILE 156 H 0.15 0.61 -0.08 -0.55 8.25 8.38 2bndA1 ILE 156 HA 0.25 0.04 0.42 -0.75 4.18 4.14 2bndA1 ILE 156 HB 0.05 -0.01 0.06 -0.04 1.89 1.95 2bndA1 ILE 156 HG12 0.06 0.14 0.03 -0.04 1.49 1.68 2bndA1 ILE 156 HG13 0.05 0.02 -0.42 -0.04 1.21 0.83 2bndA1 ILE 156 HG23 0.15 0.03 -0.01 -0.04 0.93 1.06 2bndA1 ILE 156 HD13 0.03 -0.04 -0.13 -0.04 0.88 0.70 2bndA1 GLU 157 H 0.12 0.19 -1.18 -0.55 8.60 7.19 2bndA1 GLU 157 HA 0.07 0.09 0.28 -0.75 4.29 3.97 2bndA1 GLU 157 HB2 0.09 0.07 -0.11 -0.04 2.09 2.11 2bndA1 GLU 157 HB3 0.07 -0.06 0.16 -0.04 1.99 2.12 2bndA1 GLU 157 HG2 0.09 0.02 0.04 -0.04 2.34 2.45 2bndA1 GLU 157 HG3 0.18 0.16 -0.12 -0.04 2.34 2.52 2bndA1 ALA 158 H 0.04 0.45 -0.16 -0.55 8.40 8.19 2bndA1 ALA 158 HA 0.02 0.06 0.33 -0.75 4.34 3.99 2bndA1 ALA 158 HB3 0.00 -0.05 -0.14 -0.04 1.41 1.18 2bndA1 ASN 159 H -0.00 0.71 0.39 -0.55 8.53 9.09 2bndA1 ASN 159 HA 0.04 0.11 0.54 -0.75 4.76 4.70 2bndA1 ASN 159 HB2 0.03 0.05 0.26 -0.04 2.88 3.18 2bndA1 ASN 159 HB3 0.17 0.01 0.21 -0.04 2.79 3.15 2bndA1 ASN 159 HD21 0.06 0.01 0.09 -0.04 7.03 7.14 2bndA1 ASN 159 HD22 0.06 0.09 0.03 -0.04 7.74 7.88 2bndA1 VAL 160 H -0.10 0.10 -0.12 -0.55 8.24 7.58 2bndA1 VAL 160 HA -0.06 0.21 0.42 -0.75 4.13 3.95 2bndA1 VAL 160 HB -0.26 0.26 -0.16 -0.04 2.12 1.92 2bndA1 VAL 160 HG13 -1.08 -0.04 -0.25 -0.04 0.97 -0.44 2bndA1 VAL 160 HG23 -0.12 0.00 -0.32 -0.04 0.95 0.47 2bndA1 VAL 161 H -0.02 0.68 0.23 -0.55 8.24 8.59 2bndA1 VAL 161 HA -0.01 0.13 0.99 -0.75 4.13 4.48 2bndA1 VAL 161 HB 0.04 0.05 0.17 -0.04 2.12 2.34 2bndA1 VAL 161 HG13 0.04 -0.03 -0.23 -0.04 0.97 0.71 2bndA1 VAL 161 HG23 0.01 -0.00 -0.10 -0.04 0.95 0.82 2bndA1 LEU 162 H 0.04 0.54 0.22 -0.55 8.37 8.62 2bndA1 LEU 162 HA 0.16 0.22 0.91 -0.75 4.35 4.89 2bndA1 LEU 162 HB2 0.20 -0.11 0.13 -0.04 1.64 1.82 2bndA1 LEU 162 HB3 0.40 0.02 -0.05 -0.04 1.64 1.98 2bndA1 LEU 162 HG -0.07 -0.01 -0.19 -0.04 1.64 1.33 2bndA1 LEU 162 HD13 -0.12 0.00 -0.14 -0.04 0.93 0.63 2bndA1 LEU 162 HD23 -0.11 0.03 -0.29 -0.04 0.89 0.48 2bndA1 LYS 163 H 0.12 0.64 0.27 -0.55 8.42 8.90 2bndA1 LYS 163 HA 0.01 0.04 0.87 -0.75 4.32 4.48 2bndA1 LYS 163 HB2 0.04 -0.01 0.03 -0.04 1.87 1.89 2bndA1 LYS 163 HB3 0.00 -0.01 0.19 -0.04 1.79 1.94 2bndA1 LYS 163 HG2 -0.05 0.11 -0.19 -0.04 1.46 1.28 2bndA1 LYS 163 HG3 0.00 -0.12 0.01 -0.04 1.46 1.31 2bndA1 LYS 163 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 2bndA1 LYS 163 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.62 2bndA1 LYS 163 HE2 0.01 -0.22 0.04 -0.04 2.99 2.78 2bndA1 LYS 163 HE3 -0.01 0.36 0.14 -0.04 2.99 3.43 2bndA1 ALA 164 H -0.11 0.48 0.33 -0.55 8.40 8.55 2bndA1 ALA 164 HA -1.15 0.13 0.51 -0.75 4.34 3.08 2bndA1 ALA 164 HB3 -0.16 -0.02 0.13 -0.04 1.41 1.31 2bndA1 THR 165 H -0.38 0.60 0.52 -0.55 8.28 8.47 2bndA1 THR 165 HA -0.10 0.03 0.71 -0.75 4.39 4.28 2bndA1 THR 165 HB -0.04 -0.10 0.11 -0.04 4.32 4.24 2bndA1 THR 165 HG23 -0.08 0.05 -0.24 -0.04 1.22 0.91 2bndA1 LYS 166 H -0.04 0.16 0.11 -0.55 8.42 8.09 2bndA1 LYS 166 HA -0.03 0.02 0.54 -0.75 4.32 4.09 2bndA1 LYS 166 HB2 -0.02 -0.01 0.10 -0.04 1.87 1.89 2bndA1 LYS 166 HB3 -0.02 0.09 0.19 -0.04 1.79 2.01 2bndA1 LYS 166 HG2 -0.02 -0.02 -0.05 -0.04 1.46 1.32 2bndA1 LYS 166 HG3 -0.03 -0.10 -0.04 -0.04 1.46 1.25 2bndA1 LYS 166 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.57 2bndA1 LYS 166 HD3 -0.02 0.05 0.00 -0.04 1.68 1.67 2bndA1 LYS 166 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.85 2bndA1 LYS 166 HE3 -0.02 -0.05 -0.23 -0.04 2.99 2.65 2bndA1 VAL 167 H -0.02 0.17 -0.91 -0.55 8.24 6.94 2bndA1 VAL 167 HA 0.05 0.20 0.80 -0.75 4.13 4.43 2bndA1 VAL 167 HB 0.06 -0.01 -0.04 -0.04 2.12 2.09 2bndA1 VAL 167 HG13 0.34 -0.18 -0.08 -0.04 0.97 1.01 2bndA1 VAL 167 HG23 -0.01 0.00 -0.16 -0.04 0.95 0.74 2bndA1 ASP 168 H 0.21 0.20 0.07 -0.55 8.40 8.33 2bndA1 ASP 168 HA 0.11 -0.00 0.38 -0.75 4.63 4.37 2bndA1 ASP 168 HB2 0.32 -0.00 0.04 -0.04 2.71 3.03 2bndA1 ASP 168 HB3 0.10 0.04 0.04 -0.04 2.70 2.84 2bndA1 GLY 169 H 0.26 0.07 -0.52 -0.55 8.43 7.69 2bndA1 GLY 169 HA2 0.04 0.09 0.02 -0.51 4.01 3.65 2bndA1 GLY 169 HA3 -0.04 0.13 0.48 -0.51 4.01 4.07 2bndA1 VAL 170 H -0.06 0.24 0.09 -0.55 8.24 7.97 2bndA1 VAL 170 HA 0.10 0.16 0.87 -0.75 4.13 4.51 2bndA1 VAL 170 HB 0.01 -0.02 0.08 -0.04 2.12 2.14 2bndA1 VAL 170 HG13 -0.01 0.04 -0.18 -0.04 0.97 0.77 2bndA1 VAL 170 HG23 -0.00 0.01 -0.10 -0.04 0.95 0.81 2bndA1 PHE 171 H 0.35 0.16 0.12 -0.55 8.34 8.42 2bndA1 PHE 171 HA 0.11 0.33 0.86 -0.75 4.62 5.17 2bndA1 PHE 171 HB2 0.04 0.26 0.10 -0.04 3.15 3.51 2bndA1 PHE 171 HB3 0.03 -0.15 -0.12 -0.04 3.06 2.77 2bndA1 PHE 171 HD2 0.01 0.04 -0.40 -0.04 7.28 6.89 2bndA1 PHE 171 HE2 0.01 -0.08 -0.12 -0.04 7.38 7.16 2bndA1 PHE 171 HZ 0.01 -0.01 -0.09 -0.04 7.32 7.19 2bndA1 THR 172 H 0.19 0.38 0.26 -0.55 8.28 8.56 2bndA1 THR 172 HA 0.31 0.09 0.39 -0.75 4.39 4.43 2bndA1 THR 172 HB 0.09 0.05 0.11 -0.04 4.32 4.53 2bndA1 THR 172 HG23 -0.07 0.11 0.12 -0.04 1.22 1.33 2bndA1 ALA 173 H 0.19 0.16 -0.41 -0.55 8.40 7.79 2bndA1 ALA 173 HA 0.07 0.15 0.38 -0.75 4.34 4.18 2bndA1 ALA 173 HB3 0.04 0.02 -0.05 -0.04 1.41 1.38 2bndA1 ASP 174 H 0.01 0.18 0.08 -0.55 8.40 8.12 2bndA1 ASP 174 HA -0.03 0.17 0.54 -0.75 4.63 4.56 2bndA1 ASP 174 HB2 -0.01 0.07 0.10 -0.04 2.71 2.83 2bndA1 ASP 174 HB3 -0.03 0.00 0.16 -0.04 2.70 2.79 2bndA1 PRO 175 HA -0.24 0.21 0.32 -0.51 4.44 4.21 2bndA1 PRO 175 HB2 -0.81 0.06 0.05 -0.04 2.28 1.55 2bndA1 PRO 175 HB3 -1.50 0.06 -0.02 -0.04 2.02 0.51 2bndA1 PRO 175 HG2 -0.46 0.03 -0.08 -0.04 2.03 1.48 2bndA1 PRO 175 HG3 -1.37 0.00 -0.01 -0.04 2.03 0.62 2bndA1 PRO 175 HD2 -0.15 0.01 0.22 -0.04 3.68 3.72 2bndA1 PRO 175 HD3 -0.20 0.34 0.30 -0.04 3.65 4.05 2bndA1 ALA 176 H -0.13 -0.03 -0.78 -0.55 8.40 6.92 2bndA1 ALA 176 HA -0.09 0.28 0.81 -0.75 4.34 4.58 2bndA1 ALA 176 HB3 -0.08 0.01 -0.03 -0.04 1.41 1.27 2bndA1 LYS 177 H -0.07 0.23 -0.03 -0.55 8.42 8.00 2bndA1 LYS 177 HA -0.03 0.22 0.76 -0.75 4.32 4.51 2bndA1 LYS 177 HB2 -0.03 -0.03 0.02 -0.04 1.87 1.79 2bndA1 LYS 177 HB3 -0.02 0.03 0.13 -0.04 1.79 1.89 2bndA1 LYS 177 HG2 -0.03 0.11 -0.11 -0.04 1.46 1.39 2bndA1 LYS 177 HG3 -0.04 -0.19 -0.61 -0.04 1.46 0.57 2bndA1 LYS 177 HD2 -0.02 -0.06 -0.03 -0.04 1.69 1.53 2bndA1 LYS 177 HD3 -0.02 0.04 -0.02 -0.04 1.68 1.63 2bndA1 LYS 177 HE2 -0.02 0.05 -0.06 -0.04 2.99 2.92 2bndA1 LYS 177 HE3 -0.03 -0.04 -0.10 -0.04 2.99 2.79 2bndA1 ASP 178 H -0.06 0.07 -0.06 -0.55 8.40 7.80 2bndA1 ASP 178 HA -0.02 0.20 0.63 -0.75 4.63 4.69 2bndA1 ASP 178 HB2 -0.01 0.08 -0.13 -0.04 2.71 2.61 2bndA1 ASP 178 HB3 -0.02 -0.00 0.10 -0.04 2.70 2.74 2bndA1 PRO 179 HA -0.04 0.14 0.28 -0.51 4.44 4.30 2bndA1 PRO 179 HB2 -0.02 0.06 0.07 -0.04 2.28 2.35 2bndA1 PRO 179 HB3 -0.03 0.04 0.06 -0.04 2.02 2.04 2bndA1 PRO 179 HG2 -0.01 0.04 -0.09 -0.04 2.03 1.92 2bndA1 PRO 179 HG3 -0.02 0.06 -0.02 -0.04 2.03 2.01 2bndA1 PRO 179 HD2 -0.02 0.13 0.06 -0.04 3.68 3.81 2bndA1 PRO 179 HD3 -0.03 0.14 -0.09 -0.04 3.65 3.63 2bndA1 THR 180 H -0.01 -0.04 -1.01 -0.55 8.28 6.67 2bndA1 THR 180 HA 0.00 0.21 0.79 -0.75 4.39 4.64 2bndA1 THR 180 HB 0.00 -0.03 -0.07 -0.04 4.32 4.18 2bndA1 THR 180 HG23 0.01 -0.02 -0.17 -0.04 1.22 1.00 2bndA1 ALA 181 H 0.00 0.29 0.03 -0.55 8.40 8.18 2bndA1 ALA 181 HA 0.06 -0.03 0.28 -0.75 4.34 3.90 2bndA1 ALA 181 HB3 0.06 -0.06 -0.16 -0.04 1.41 1.21 2bndA1 THR 182 H 0.08 0.04 0.26 -0.55 8.28 8.10 2bndA1 THR 182 HA 0.19 0.23 0.95 -0.75 4.39 5.01 2bndA1 THR 182 HB -0.08 0.07 0.08 -0.04 4.32 4.35 2bndA1 THR 182 HG23 0.00 0.05 -0.05 -0.04 1.22 1.18 2bndA1 MET 183 H -0.11 0.15 0.11 -0.55 8.47 8.08 2bndA1 MET 183 HA -0.73 0.15 0.54 -0.75 4.52 3.73 2bndA1 MET 183 HB2 -1.42 -0.08 -0.08 -0.04 2.15 0.52 2bndA1 MET 183 HB3 -0.34 0.02 -0.04 -0.04 2.03 1.62 2bndA1 MET 183 HG2 -0.27 0.37 -0.20 -0.04 2.63 2.48 2bndA1 MET 183 HG3 -0.69 -0.14 -0.22 -0.04 2.56 1.47 2bndA1 MET 183 HE3 -0.06 0.05 -0.16 -0.04 2.10 1.90 2bndA1 TYR 184 H -0.04 0.55 0.29 -0.55 8.29 8.54 2bndA1 TYR 184 HA -0.08 0.13 0.82 -0.75 4.56 4.68 2bndA1 TYR 184 HB2 -0.08 -0.02 0.04 -0.04 3.06 2.95 2bndA1 TYR 184 HB3 -0.05 0.00 -0.03 -0.04 2.98 2.86 2bndA1 TYR 184 HD2 -0.05 0.13 -0.07 -0.04 7.15 7.13 2bndA1 TYR 184 HE2 0.00 -0.01 -0.18 -0.04 6.85 6.62 2bndA1 GLU 185 H 0.05 0.11 0.20 -0.55 8.60 8.42 2bndA1 GLU 185 HA 0.00 0.33 0.81 -0.75 4.29 4.68 2bndA1 GLU 185 HB2 -0.01 -0.00 0.00 -0.04 2.09 2.03 2bndA1 GLU 185 HB3 0.01 -0.03 0.09 -0.04 1.99 2.02 2bndA1 GLU 185 HG2 0.01 -0.00 -0.03 -0.04 2.34 2.28 2bndA1 GLU 185 HG3 0.00 0.09 0.07 -0.04 2.34 2.45 2bndA1 GLN 186 H 0.09 0.07 0.17 -0.55 8.47 8.26 2bndA1 GLN 186 HA 0.02 0.14 0.85 -0.75 4.36 4.61 2bndA1 GLN 186 HB2 0.02 0.13 -0.14 -0.04 2.15 2.12 2bndA1 GLN 186 HB3 0.03 -0.07 0.03 -0.04 2.02 1.97 2bndA1 GLN 186 HG2 0.00 -0.04 -0.26 -0.04 2.40 2.06 2bndA1 GLN 186 HG3 -0.00 0.04 0.01 -0.04 2.39 2.40 2bndA1 GLN 186 HE21 0.00 0.01 -0.05 -0.04 6.97 6.89 2bndA1 GLN 186 HE22 -0.00 -0.01 -0.08 -0.04 7.69 7.55 2bndA1 LEU 187 H -0.03 0.70 0.38 -0.55 8.37 8.88 2bndA1 LEU 187 HA -0.05 0.09 0.70 -0.75 4.35 4.33 2bndA1 LEU 187 HB2 -0.09 0.07 -0.09 -0.04 1.64 1.50 2bndA1 LEU 187 HB3 -0.12 -0.07 -0.03 -0.04 1.64 1.38 2bndA1 LEU 187 HG -0.22 0.07 -0.22 -0.04 1.64 1.22 2bndA1 LEU 187 HD13 -0.51 -0.01 -0.15 -0.04 0.93 0.22 2bndA1 LEU 187 HD23 -0.42 -0.01 0.06 -0.04 0.89 0.49 2bndA1 THR 188 H -0.07 0.14 0.24 -0.55 8.28 8.04 2bndA1 THR 188 HA -0.25 0.49 1.16 -0.75 4.39 5.04 2bndA1 THR 188 HB -0.06 -0.01 0.25 -0.04 4.32 4.45 2bndA1 THR 188 HG23 -0.05 0.04 -0.10 -0.04 1.22 1.07 2bndA1 TYR 189 H -0.49 0.31 0.05 -0.55 8.29 7.61 2bndA1 TYR 189 HA 0.24 0.06 0.31 -0.75 4.56 4.41 2bndA1 TYR 189 HB2 -0.06 -0.03 0.09 -0.04 3.06 3.03 2bndA1 TYR 189 HB3 -0.14 0.04 -0.02 -0.04 2.98 2.82 2bndA1 TYR 189 HD2 -0.61 -0.04 -0.06 -0.04 7.15 6.40 2bndA1 TYR 189 HE2 -0.21 0.03 -0.11 -0.04 6.85 6.52 2bndA1 SER 190 H 0.15 0.16 -0.09 -0.55 8.46 8.13 2bndA1 SER 190 HA 0.10 0.07 0.32 -0.75 4.49 4.23 2bndA1 SER 190 HB2 0.05 -0.01 0.02 -0.04 3.95 3.97 2bndA1 SER 190 HB3 0.05 0.07 0.01 -0.04 3.93 4.02 2bndA1 GLU 191 H 0.04 0.18 -0.45 -0.55 8.60 7.82 2bndA1 GLU 191 HA 0.01 0.09 0.53 -0.75 4.29 4.17 2bndA1 GLU 191 HB2 -0.01 -0.04 0.13 -0.04 2.09 2.13 2bndA1 GLU 191 HB3 -0.05 0.03 0.18 -0.04 1.99 2.11 2bndA1 GLU 191 HG2 -0.03 0.03 0.04 -0.04 2.34 2.35 2bndA1 GLU 191 HG3 -0.08 0.01 -0.06 -0.04 2.34 2.17 2bndA1 VAL 192 H 0.05 0.51 0.08 -0.55 8.24 8.33 2bndA1 VAL 192 HA -0.08 0.02 0.31 -0.75 4.13 3.62 2bndA1 VAL 192 HB 0.29 0.07 0.10 -0.04 2.12 2.54 2bndA1 VAL 192 HG13 -0.29 -0.02 -0.19 -0.04 0.97 0.43 2bndA1 VAL 192 HG23 0.02 0.03 -0.13 -0.04 0.95 0.84 2bndA1 LEU 193 H 0.15 0.66 -0.18 -0.55 8.37 8.46 2bndA1 LEU 193 HA 0.05 0.03 0.48 -0.75 4.35 4.16 2bndA1 LEU 193 HB2 0.11 0.06 0.03 -0.04 1.64 1.80 2bndA1 LEU 193 HB3 0.08 -0.00 -0.01 -0.04 1.64 1.67 2bndA1 LEU 193 HG 0.37 0.01 -0.06 -0.04 1.64 1.92 2bndA1 LEU 193 HD13 0.12 -0.02 -0.10 -0.04 0.93 0.89 2bndA1 LEU 193 HD23 0.17 -0.01 -0.04 -0.04 0.89 0.97 2bndA1 GLU 194 H 0.05 0.39 -0.20 -0.55 8.60 8.28 2bndA1 GLU 194 HA 0.03 0.00 0.46 -0.75 4.29 4.03 2bndA1 GLU 194 HB2 0.03 0.06 0.21 -0.04 2.09 2.35 2bndA1 GLU 194 HB3 0.02 -0.03 0.35 -0.04 1.99 2.29 2bndA1 GLU 194 HG2 0.02 -0.06 -0.01 -0.04 2.34 2.25 2bndA1 GLU 194 HG3 0.02 0.02 -0.22 -0.04 2.34 2.12 2bndA1 LYS 195 H 0.00 0.76 0.04 -0.55 8.42 8.66 2bndA1 LYS 195 HA 0.02 0.09 0.57 -0.75 4.32 4.25 2bndA1 LYS 195 HB2 -0.02 -0.01 -0.04 -0.04 1.87 1.76 2bndA1 LYS 195 HB3 0.03 -0.01 0.08 -0.04 1.79 1.85 2bndA1 LYS 195 HG2 0.01 -0.00 0.04 -0.04 1.46 1.46 2bndA1 LYS 195 HG3 0.04 -0.04 -0.01 -0.04 1.46 1.40 2bndA1 LYS 195 HD2 0.04 0.01 0.01 -0.04 1.69 1.71 2bndA1 LYS 195 HD3 0.03 0.06 -0.14 -0.04 1.68 1.58 2bndA1 LYS 195 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 2bndA1 LYS 195 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 2bndA1 GLU 196 H 0.00 0.03 -0.93 -0.55 8.60 7.16 2bndA1 GLU 196 HA -0.01 0.00 0.40 -0.75 4.29 3.92 2bndA1 GLU 196 HB2 0.00 0.09 -0.26 -0.04 2.09 1.88 2bndA1 GLU 196 HB3 -0.00 -0.13 0.16 -0.04 1.99 1.97 2bndA1 GLU 196 HG2 0.01 -0.13 0.06 -0.04 2.34 2.23 2bndA1 GLU 196 HG3 0.01 0.39 -0.01 -0.04 2.34 2.69 2bndA1 LEU 197 H -0.06 0.52 0.12 -0.55 8.37 8.40 2bndA1 LEU 197 HA -0.02 0.20 0.63 -0.75 4.35 4.40 2bndA1 LEU 197 HB2 -0.12 -0.12 -0.06 -0.04 1.64 1.29 2bndA1 LEU 197 HB3 -0.07 -0.00 -0.07 -0.04 1.64 1.46 2bndA1 LEU 197 HG -0.09 -0.00 -0.20 -0.04 1.64 1.32 2bndA1 LEU 197 HD13 -0.37 -0.03 -0.16 -0.04 0.93 0.34 2bndA1 LEU 197 HD23 0.04 0.07 -0.12 -0.04 0.89 0.84 2bndA1 LYS 198 H -0.02 0.21 0.05 -0.55 8.42 8.10 2bndA1 LYS 198 HA -0.09 0.09 0.72 -0.75 4.32 4.29 2bndA1 LYS 198 HB2 -0.02 0.06 0.00 -0.04 1.87 1.87 2bndA1 LYS 198 HB3 -0.01 0.01 0.12 -0.04 1.79 1.87 2bndA1 LYS 198 HG2 -0.04 0.01 -0.42 -0.04 1.46 0.97 2bndA1 LYS 198 HG3 -0.03 -0.04 -0.12 -0.04 1.46 1.23 2bndA1 LYS 198 HD2 -0.01 0.03 -0.06 -0.04 1.69 1.60 2bndA1 LYS 198 HD3 -0.00 0.02 -0.07 -0.04 1.68 1.58 2bndA1 LYS 198 HE2 -0.01 0.00 -0.16 -0.04 2.99 2.78 2bndA1 LYS 198 HE3 -0.01 -0.06 -0.11 -0.04 2.99 2.77 2bndA1 VAL 199 H -0.21 0.09 0.13 -0.55 8.24 7.70 2bndA1 VAL 199 HA -0.08 0.22 0.81 -0.75 4.13 4.33 2bndA1 VAL 199 HB -0.61 -0.03 -0.03 -0.04 2.12 1.41 2bndA1 VAL 199 HG13 0.01 -0.00 -0.18 -0.04 0.97 0.76 2bndA1 VAL 199 HG23 -0.21 0.02 -0.31 -0.04 0.95 0.41 2bndA1 MET 200 H -0.19 0.22 0.16 -0.55 8.47 8.11 2bndA1 MET 200 HA -0.02 0.05 0.29 -0.75 4.52 4.09 2bndA1 MET 200 HB2 0.05 -0.24 0.08 -0.04 2.15 2.00 2bndA1 MET 200 HB3 0.02 0.26 0.12 -0.04 2.03 2.39 2bndA1 MET 200 HG2 0.02 -0.01 -0.58 -0.04 2.63 2.02 2bndA1 MET 200 HG3 0.10 0.00 -0.32 -0.04 2.56 2.31 2bndA1 MET 200 HE3 0.12 0.03 -0.14 -0.04 2.10 2.07 2bndA1 ASP 201 H 0.03 0.05 0.10 -0.55 8.40 8.03 2bndA1 ASP 201 HA 0.02 0.12 0.44 -0.75 4.63 4.46 2bndA1 ASP 201 HB2 0.05 0.06 0.15 -0.04 2.71 2.93 2bndA1 ASP 201 HB3 0.07 -0.11 0.16 -0.04 2.70 2.79 2bndA1 LEU 202 H 0.03 0.20 0.21 -0.55 8.37 8.27 2bndA1 LEU 202 HA 0.10 0.15 0.35 -0.75 4.35 4.20 2bndA1 LEU 202 HB2 0.03 0.10 0.17 -0.04 1.64 1.89 2bndA1 LEU 202 HB3 0.04 -0.06 0.13 -0.04 1.64 1.72 2bndA1 LEU 202 HG 0.07 -0.03 -0.20 -0.04 1.64 1.44 2bndA1 LEU 202 HD13 0.10 0.02 0.03 -0.04 0.93 1.04 2bndA1 LEU 202 HD23 0.03 0.03 -0.01 -0.04 0.89 0.90 2bndA1 ALA 203 H 0.08 0.07 -0.15 -0.55 8.40 7.85 2bndA1 ALA 203 HA 0.09 0.15 0.40 -0.75 4.34 4.23 2bndA1 ALA 203 HB3 0.15 0.01 0.07 -0.04 1.41 1.59 2bndA1 ALA 204 H 0.13 0.03 -0.21 -0.55 8.40 7.80 2bndA1 ALA 204 HA 0.08 0.09 0.37 -0.75 4.34 4.12 2bndA1 ALA 204 HB3 0.10 0.02 -0.15 -0.04 1.41 1.35 2bndA1 PHE 205 H 0.23 0.37 -0.39 -0.55 8.34 7.99 2bndA1 PHE 205 HA 0.02 0.09 0.39 -0.75 4.62 4.36 2bndA1 PHE 205 HB2 0.04 -0.02 -0.13 -0.04 3.15 3.00 2bndA1 PHE 205 HB3 0.02 0.11 0.01 -0.04 3.06 3.16 2bndA1 PHE 205 HD2 0.07 0.02 -0.13 -0.04 7.28 7.19 2bndA1 PHE 205 HE2 0.16 0.04 -0.09 -0.04 7.38 7.45 2bndA1 PHE 205 HZ 0.17 -0.02 -0.13 -0.04 7.32 7.30 2bndA1 THR 206 H 0.12 0.69 0.01 -0.55 8.28 8.55 2bndA1 THR 206 HA -0.09 0.01 0.38 -0.75 4.39 3.94 2bndA1 THR 206 HB 0.03 0.06 0.13 -0.04 4.32 4.50 2bndA1 THR 206 HG23 -0.01 -0.00 -0.03 -0.04 1.22 1.14 2bndA1 LEU 207 H 0.01 0.50 -0.23 -0.55 8.37 8.11 2bndA1 LEU 207 HA 0.02 0.05 0.34 -0.75 4.35 4.01 2bndA1 LEU 207 HB2 0.02 -0.00 0.07 -0.04 1.64 1.69 2bndA1 LEU 207 HB3 -0.00 0.10 0.09 -0.04 1.64 1.78 2bndA1 LEU 207 HG -0.07 0.07 -0.25 -0.04 1.64 1.35 2bndA1 LEU 207 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 2bndA1 LEU 207 HD23 -0.06 -0.03 -0.07 -0.04 0.89 0.69 2bndA1 ALA 208 H -0.08 0.37 -0.19 -0.55 8.40 7.95 2bndA1 ALA 208 HA -0.05 0.08 0.35 -0.75 4.34 3.97 2bndA1 ALA 208 HB3 -0.08 0.04 0.10 -0.04 1.41 1.43 2bndA1 ARG 209 H -0.56 0.62 -0.22 -0.55 8.46 7.76 2bndA1 ARG 209 HA -1.52 -0.04 0.43 -0.75 4.34 2.46 2bndA1 ARG 209 HB2 -1.31 -0.06 0.07 -0.04 1.90 0.55 2bndA1 ARG 209 HB3 -0.50 0.15 0.17 -0.04 1.80 1.58 2bndA1 ARG 209 HG2 -0.30 0.08 -0.25 -0.04 1.67 1.16 2bndA1 ARG 209 HG3 -0.56 -0.10 0.01 -0.04 1.67 0.98 2bndA1 ARG 209 HD2 -0.17 -0.10 -0.07 -0.04 3.22 2.84 2bndA1 ARG 209 HD3 -0.15 0.05 -0.05 -0.04 3.22 3.03 2bndA1 ASP 210 H -0.20 0.65 -0.05 -0.55 8.40 8.25 2bndA1 ASP 210 HA -0.17 -0.03 0.35 -0.75 4.63 4.03 2bndA1 ASP 210 HB2 0.04 0.12 0.10 -0.04 2.71 2.94 2bndA1 ASP 210 HB3 -0.17 -0.05 0.07 -0.04 2.70 2.51 2bndA1 HIS 211 H -0.01 0.25 -0.70 -0.55 8.41 7.41 2bndA1 HIS 211 HA -0.05 0.19 0.93 -0.75 4.63 4.95 2bndA1 HIS 211 HB2 -0.05 0.02 0.00 -0.04 3.26 3.19 2bndA1 HIS 211 HB3 -0.03 0.02 0.12 -0.04 3.20 3.28 2bndA1 HIS 211 HD2 -0.03 0.02 -0.00 -0.04 6.97 6.92 2bndA1 HIS 211 HE1 -0.04 -0.09 -0.07 -0.04 7.75 7.51 2bndA1 LYS 212 H -0.08 0.45 -0.13 -0.55 8.42 8.11 2bndA1 LYS 212 HA 0.14 -0.14 0.37 -0.75 4.32 3.93 2bndA1 LYS 212 HB2 0.05 0.17 -0.03 -0.04 1.87 2.01 2bndA1 LYS 212 HB3 0.08 -0.10 0.20 -0.04 1.79 1.93 2bndA1 LYS 212 HG2 0.07 -0.14 0.07 -0.04 1.46 1.42 2bndA1 LYS 212 HG3 -0.01 0.08 -0.11 -0.04 1.46 1.38 2bndA1 LYS 212 HD2 0.01 0.05 -0.03 -0.04 1.69 1.68 2bndA1 LYS 212 HD3 0.04 -0.03 0.04 -0.04 1.68 1.68 2bndA1 LYS 212 HE2 0.03 -0.09 0.03 -0.04 2.99 2.91 2bndA1 LYS 212 HE3 -0.01 0.04 -0.00 -0.04 2.99 2.97 2bndA1 LEU 213 H 0.06 0.47 -0.06 -0.55 8.37 8.28 2bndA1 LEU 213 HA 0.06 0.28 0.73 -0.75 4.35 4.67 2bndA1 LEU 213 HB2 0.03 0.00 0.03 -0.04 1.64 1.66 2bndA1 LEU 213 HB3 0.05 -0.18 0.14 -0.04 1.64 1.61 2bndA1 LEU 213 HG 0.02 0.05 -0.11 -0.04 1.64 1.55 2bndA1 LEU 213 HD13 0.01 -0.06 -0.02 -0.04 0.93 0.82 2bndA1 LEU 213 HD23 0.02 0.06 -0.16 -0.04 0.89 0.77 2bndA1 PRO 214 HA 0.05 0.18 0.60 -0.51 4.44 4.76 2bndA1 PRO 214 HB2 0.05 -0.02 0.05 -0.04 2.28 2.32 2bndA1 PRO 214 HB3 0.05 -0.06 0.16 -0.04 2.02 2.14 2bndA1 PRO 214 HG2 0.02 -0.02 0.31 -0.04 2.03 2.30 2bndA1 PRO 214 HG3 0.07 0.12 0.23 -0.04 2.03 2.41 2bndA1 PRO 214 HD2 0.05 0.15 0.30 -0.04 3.68 4.15 2bndA1 PRO 214 HD3 0.07 0.15 0.19 -0.04 3.65 4.03 2bndA1 ILE 215 H 0.04 0.59 0.47 -0.55 8.25 8.80 2bndA1 ILE 215 HA 0.07 0.28 1.06 -0.75 4.18 4.83 2bndA1 ILE 215 HB 0.17 -0.09 0.12 -0.04 1.89 2.06 2bndA1 ILE 215 HG12 0.13 -0.03 -0.03 -0.04 1.49 1.52 2bndA1 ILE 215 HG13 0.16 0.39 -0.26 -0.04 1.21 1.46 2bndA1 ILE 215 HG23 0.14 -0.03 -0.17 -0.04 0.93 0.82 2bndA1 ILE 215 HD13 0.32 -0.06 -0.08 -0.04 0.88 1.02 2bndA1 ARG 216 H 0.08 0.54 0.36 -0.55 8.46 8.89 2bndA1 ARG 216 HA 0.09 0.41 1.19 -0.75 4.34 5.27 2bndA1 ARG 216 HB2 0.12 -0.11 0.05 -0.04 1.90 1.92 2bndA1 ARG 216 HB3 0.14 0.00 -0.05 -0.04 1.80 1.85 2bndA1 ARG 216 HG2 0.09 0.01 -0.09 -0.04 1.67 1.64 2bndA1 ARG 216 HG3 0.05 -0.06 -0.32 -0.04 1.67 1.30 2bndA1 ARG 216 HD2 0.33 0.02 -0.13 -0.04 3.22 3.40 2bndA1 ARG 216 HD3 0.15 -0.05 -0.14 -0.04 3.22 3.15 2bndA1 VAL 217 H 0.09 0.56 0.30 -0.55 8.24 8.64 2bndA1 VAL 217 HA 0.04 0.25 1.00 -0.75 4.13 4.67 2bndA1 VAL 217 HB 0.04 -0.17 0.13 -0.04 2.12 2.07 2bndA1 VAL 217 HG13 -0.01 0.04 -0.13 -0.04 0.97 0.83 2bndA1 VAL 217 HG23 0.03 0.01 -0.10 -0.04 0.95 0.85 2bndA1 PHE 218 H -0.28 0.43 0.19 -0.55 8.34 8.12 2bndA1 PHE 218 HA 0.03 0.28 0.66 -0.75 4.62 4.85 2bndA1 PHE 218 HB2 0.03 -0.04 -0.05 -0.04 3.15 3.05 2bndA1 PHE 218 HB3 0.03 0.12 -0.42 -0.04 3.06 2.75 2bndA1 PHE 218 HD2 0.03 0.13 -0.42 -0.04 7.28 6.97 2bndA1 PHE 218 HE2 0.02 -0.05 -0.32 -0.04 7.38 6.99 2bndA1 PHE 218 HZ 0.01 -0.01 -0.16 -0.04 7.32 7.12 2bndA1 ASN 219 H 0.24 0.16 0.12 -0.55 8.53 8.50 2bndA1 ASN 219 HA -0.08 0.50 0.98 -0.75 4.76 5.40 2bndA1 ASN 219 HB2 0.09 -0.01 -0.32 -0.04 2.88 2.59 2bndA1 ASN 219 HB3 0.10 -0.03 0.02 -0.04 2.79 2.85 2bndA1 ASN 219 HD21 0.03 0.29 -0.52 -0.04 7.03 6.78 2bndA1 ASN 219 HD22 0.07 -0.14 -0.53 -0.04 7.74 7.09 2bndA1 MET 220 H -0.11 0.35 0.21 -0.55 8.47 8.38 2bndA1 MET 220 HA 0.24 0.16 0.57 -0.75 4.52 4.74 2bndA1 MET 220 HB2 -0.11 -0.04 0.03 -0.04 2.15 1.99 2bndA1 MET 220 HB3 -0.03 -0.02 -0.05 -0.04 2.03 1.89 2bndA1 MET 220 HG2 0.04 -0.02 -0.07 -0.04 2.63 2.54 2bndA1 MET 220 HG3 0.07 0.05 -0.01 -0.04 2.56 2.62 2bndA1 MET 220 HE3 0.25 0.01 0.00 -0.04 2.10 2.32 2bndA1 ASN 221 H 0.02 0.08 -0.14 -0.55 8.53 7.94 2bndA1 ASN 221 HA 0.03 0.18 0.58 -0.75 4.76 4.79 2bndA1 ASN 221 HB2 0.01 0.00 -0.03 -0.04 2.88 2.83 2bndA1 ASN 221 HB3 0.01 0.06 0.12 -0.04 2.79 2.93 2bndA1 ASN 221 HD21 -0.01 0.04 -0.08 -0.04 7.03 6.94 2bndA1 ASN 221 HD22 0.01 0.08 -0.20 -0.04 7.74 7.58 2bndA1 LYS 222 H 0.08 0.11 -0.75 -0.55 8.42 7.31 2bndA1 LYS 222 HA 0.04 0.22 0.71 -0.75 4.32 4.54 2bndA1 LYS 222 HB2 0.09 -0.10 -0.00 -0.04 1.87 1.81 2bndA1 LYS 222 HB3 0.08 -0.04 0.13 -0.04 1.79 1.92 2bndA1 LYS 222 HG2 0.05 0.10 -0.02 -0.04 1.46 1.54 2bndA1 LYS 222 HG3 0.05 -0.02 -0.07 -0.04 1.46 1.38 2bndA1 LYS 222 HD2 0.06 0.02 -0.01 -0.04 1.69 1.72 2bndA1 LYS 222 HD3 0.08 -0.09 0.01 -0.04 1.68 1.64 2bndA1 LYS 222 HE2 0.07 -0.07 0.01 -0.04 2.99 2.96 2bndA1 LYS 222 HE3 0.05 0.07 -0.03 -0.04 2.99 3.04 2bndA1 PRO 223 HA 0.04 -0.05 0.31 -0.51 4.44 4.23 2bndA1 PRO 223 HB2 0.02 0.03 0.07 -0.04 2.28 2.36 2bndA1 PRO 223 HB3 0.02 0.03 0.04 -0.04 2.02 2.08 2bndA1 PRO 223 HG2 0.02 0.03 0.06 -0.04 2.03 2.10 2bndA1 PRO 223 HG3 0.02 0.03 0.03 -0.04 2.03 2.07 2bndA1 PRO 223 HD2 0.03 0.06 0.17 -0.04 3.68 3.90 2bndA1 PRO 223 HD3 0.03 0.71 0.16 -0.04 3.65 4.51 2bndA1 GLY 224 H 0.03 0.09 0.13 -0.55 8.43 8.13 2bndA1 GLY 224 HA2 0.01 0.01 0.37 -0.51 4.01 3.88 2bndA1 GLY 224 HA3 0.01 0.25 0.66 -0.51 4.01 4.42 2bndA1 ALA 225 H 0.05 0.75 -0.26 -0.55 8.40 8.39 2bndA1 ALA 225 HA 0.02 0.05 0.31 -0.75 4.34 3.96 2bndA1 ALA 225 HB3 0.16 -0.01 0.10 -0.04 1.41 1.62 2bndA1 LEU 226 H 0.01 0.10 -0.22 -0.55 8.37 7.71 2bndA1 LEU 226 HA -0.61 0.05 0.25 -0.75 4.35 3.29 2bndA1 LEU 226 HB2 0.03 -0.01 0.01 -0.04 1.64 1.62 2bndA1 LEU 226 HB3 -0.03 -0.06 -0.00 -0.04 1.64 1.51 2bndA1 LEU 226 HG -0.07 0.08 -0.29 -0.04 1.64 1.33 2bndA1 LEU 226 HD13 -0.15 -0.01 -0.09 -0.04 0.93 0.64 2bndA1 LEU 226 HD23 0.04 -0.00 -0.17 -0.04 0.89 0.71 2bndA1 ARG 227 H -0.04 0.05 -0.29 -0.55 8.46 7.62 2bndA1 ARG 227 HA -0.04 0.06 0.27 -0.75 4.34 3.87 2bndA1 ARG 227 HB2 -0.01 -0.09 0.06 -0.04 1.90 1.82 2bndA1 ARG 227 HB3 -0.02 0.14 0.08 -0.04 1.80 1.97 2bndA1 ARG 227 HG2 -0.01 0.05 -0.17 -0.04 1.67 1.49 2bndA1 ARG 227 HG3 -0.01 0.03 -0.04 -0.04 1.67 1.61 2bndA1 ARG 227 HD2 -0.00 -0.06 -0.01 -0.04 3.22 3.10 2bndA1 ARG 227 HD3 -0.00 -0.00 -0.05 -0.04 3.22 3.12 2bndA1 ARG 228 H -0.04 0.48 -0.17 -0.55 8.46 8.18 2bndA1 ARG 228 HA -0.02 0.08 0.26 -0.75 4.34 3.90 2bndA1 ARG 228 HB2 -0.02 0.05 -0.04 -0.04 1.90 1.85 2bndA1 ARG 228 HB3 -0.01 -0.06 -0.12 -0.04 1.80 1.56 2bndA1 ARG 228 HG2 -0.01 -0.01 -0.07 -0.04 1.67 1.53 2bndA1 ARG 228 HG3 -0.01 0.23 -0.24 -0.04 1.67 1.61 2bndA1 ARG 228 HD2 0.01 -0.01 -0.14 -0.04 3.22 3.03 2bndA1 ARG 228 HD3 0.01 -0.03 -0.12 -0.04 3.22 3.05 2bndA1 VAL 229 H -0.12 0.57 -0.25 -0.55 8.24 7.89 2bndA1 VAL 229 HA -0.02 0.06 0.35 -0.75 4.13 3.76 2bndA1 VAL 229 HB -0.32 0.16 0.09 -0.04 2.12 2.00 2bndA1 VAL 229 HG13 -0.01 -0.01 -0.25 -0.04 0.97 0.65 2bndA1 VAL 229 HG23 -0.22 0.04 -0.13 -0.04 0.95 0.61 2bndA1 VAL 230 H -0.05 0.45 -0.12 -0.55 8.24 7.97 2bndA1 VAL 230 HA 0.27 0.05 0.41 -0.75 4.13 4.10 2bndA1 VAL 230 HB 0.02 0.09 -0.03 -0.04 2.12 2.16 2bndA1 VAL 230 HG13 0.16 -0.03 -0.01 -0.04 0.97 1.05 2bndA1 VAL 230 HG23 -0.02 0.09 -0.05 -0.04 0.95 0.92 2bndA1 MET 231 H -0.03 0.37 -0.49 -0.55 8.47 7.77 2bndA1 MET 231 HA -0.05 0.07 0.57 -0.75 4.52 4.35 2bndA1 MET 231 HB2 -0.03 -0.02 0.01 -0.04 2.15 2.07 2bndA1 MET 231 HB3 -0.03 0.01 0.03 -0.04 2.03 2.00 2bndA1 MET 231 HG2 -0.02 0.07 -0.05 -0.04 2.63 2.59 2bndA1 MET 231 HG3 -0.02 -0.10 -0.09 -0.04 2.56 2.31 2bndA1 MET 231 HE3 -0.01 -0.01 0.04 -0.04 2.10 2.07 2bndA1 GLY 232 H -0.08 0.20 -0.76 -0.55 8.43 7.24 2bndA1 GLY 232 HA2 -0.09 0.05 0.30 -0.51 4.01 3.76 2bndA1 GLY 232 HA3 -0.11 -0.02 0.30 -0.51 4.01 3.68 2bndA1 GLU 233 H -0.03 0.43 -0.01 -0.55 8.60 8.45 2bndA1 GLU 233 HA -0.02 0.20 0.86 -0.75 4.29 4.59 2bndA1 GLU 233 HB2 -0.01 -0.06 -0.12 -0.04 2.09 1.85 2bndA1 GLU 233 HB3 -0.01 -0.19 0.07 -0.04 1.99 1.83 2bndA1 GLU 233 HG2 -0.02 0.06 -0.14 -0.04 2.34 2.20 2bndA1 GLU 233 HG3 -0.02 0.16 -0.35 -0.04 2.34 2.08 2bndA1 LYS 234 H -0.00 0.12 0.05 -0.55 8.42 8.03 2bndA1 LYS 234 HA 0.00 0.18 0.61 -0.75 4.32 4.35 2bndA1 LYS 234 HB2 -0.00 0.01 0.09 -0.04 1.87 1.93 2bndA1 LYS 234 HB3 0.00 -0.04 0.22 -0.04 1.79 1.93 2bndA1 LYS 234 HG2 0.01 -0.03 -0.07 -0.04 1.46 1.33 2bndA1 LYS 234 HG3 0.00 0.05 -0.01 -0.04 1.46 1.46 2bndA1 LYS 234 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 2bndA1 LYS 234 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 2bndA1 LYS 234 HE2 -0.00 0.02 0.02 -0.04 2.99 2.98 2bndA1 LYS 234 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 2bndA1 GLU 235 H 0.02 0.50 0.10 -0.55 8.60 8.67 2bndA1 GLU 235 HA 0.04 0.07 0.87 -0.75 4.29 4.51 2bndA1 GLU 235 HB2 0.01 0.04 -0.18 -0.04 2.09 1.91 2bndA1 GLU 235 HB3 0.06 -0.06 -0.10 -0.04 1.99 1.85 2bndA1 GLU 235 HG2 0.01 0.06 -0.48 -0.04 2.34 1.89 2bndA1 GLU 235 HG3 0.00 -0.04 -0.13 -0.04 2.34 2.14 2bndA1 GLY 236 H 0.06 0.02 0.20 -0.55 8.43 8.17 2bndA1 GLY 236 HA2 0.05 0.22 0.64 -0.51 4.01 4.41 2bndA1 GLY 236 HA3 0.13 0.19 0.68 -0.51 4.01 4.50 2bndA1 THR 237 H 0.06 0.45 0.48 -0.55 8.28 8.72 2bndA1 THR 237 HA 0.03 0.34 0.93 -0.75 4.39 4.93 2bndA1 THR 237 HB 0.02 -0.14 0.09 -0.04 4.32 4.25 2bndA1 THR 237 HG23 0.01 -0.00 -0.33 -0.04 1.22 0.86 2bndA1 LEU 238 H 0.03 0.27 0.11 -0.55 8.37 8.22 2bndA1 LEU 238 HA 0.05 0.23 1.04 -0.75 4.35 4.92 2bndA1 LEU 238 HB2 0.05 0.11 0.08 -0.04 1.64 1.83 2bndA1 LEU 238 HB3 0.02 -0.00 0.28 -0.04 1.64 1.89 2bndA1 LEU 238 HG -0.01 -0.11 -0.31 -0.04 1.64 1.17 2bndA1 LEU 238 HD13 0.05 -0.01 0.00 -0.04 0.93 0.93 2bndA1 LEU 238 HD23 0.03 0.01 -0.02 -0.04 0.89 0.86 2bndA1 ILE 239 H 0.01 0.77 0.40 -0.55 8.25 8.88 2bndA1 ILE 239 HA -0.11 0.41 1.09 -0.75 4.18 4.81 2bndA1 ILE 239 HB 0.06 -0.03 0.17 -0.04 1.89 2.04 2bndA1 ILE 239 HG12 -0.01 0.04 -0.34 -0.04 1.49 1.14 2bndA1 ILE 239 HG13 0.04 0.06 -0.48 -0.04 1.21 0.79 2bndA1 ILE 239 HG23 -0.12 -0.05 -0.24 -0.04 0.93 0.48 2bndA1 ILE 239 HD13 0.13 -0.03 -0.19 -0.04 0.88 0.74 2bndA1 THR 240 H -0.25 0.61 0.43 -0.55 8.28 8.52 2bndA1 THR 240 HA -0.32 0.15 0.60 -0.75 4.39 4.06 2bndA1 THR 240 HB -0.03 -0.06 0.16 -0.04 4.32 4.35 2bndA1 THR 240 HG23 -0.01 0.01 -0.19 -0.04 1.22 0.99 2bndA1 GLU 241 H -0.01 0.23 0.08 -0.55 8.60 8.36 2bndA1 GLU 241 HA -0.02 0.12 0.26 -0.75 4.29 3.88 2bndA1 GLU 241 HB2 -0.09 -0.07 -0.24 -0.04 2.09 1.65 2bndA1 GLU 241 HB3 0.21 0.09 0.02 -0.04 1.99 2.27 2bndA1 GLU 241 HG2 0.05 0.10 0.09 -0.04 2.34 2.53 2bndA1 GLU 241 HG3 0.01 0.05 0.15 -0.04 2.34 2.51