============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. HIS 1 0.900 -28.659 -18.010 22.596 -99.200 -91.000 TRP 9 1.040 -8.041 -25.607 24.628 -99.200 -91.000 TRP6 9 1.020 -8.486 -27.458 26.034 -99.200 -91.000 PHE 10 1.000 -3.985 -20.750 27.185 -99.200 -91.000 PHE 25 1.000 -1.669 -9.159 24.707 -99.200 -91.000 HIS 42 0.900 -0.345 -19.485 14.281 -99.200 -91.000 TYR 44 0.840 -9.376 -15.376 17.604 -99.200 -91.000 TRP 45 1.040 -4.766 -12.183 23.560 -99.200 -91.000 TRP6 45 1.020 -5.229 -13.106 25.684 -99.200 -91.000 PHE 51 1.000 -23.561 -6.242 29.142 -99.200 -91.000 TRP 65 1.040 -10.153 -7.489 25.479 -99.200 -91.000 TRP6 65 1.020 -10.046 -7.012 23.168 -99.200 -91.000 TYR 66 0.840 -13.097 -15.129 27.987 -99.200 -91.000 PHE 67 1.000 -4.102 -17.386 22.267 -99.200 -91.000 TYR 68 0.840 -11.522 -18.262 21.815 -99.200 -91.000 TYR 69 0.840 -3.011 -21.951 21.037 -99.200 -91.000 TRP 80 1.040 -1.735 -13.924 13.189 -99.200 -91.000 TRP6 80 1.020 -0.638 -11.918 12.568 -99.200 -91.000 TRP 89 1.040 -5.806 -10.820 13.828 -99.200 -91.000 TRP6 89 1.020 -6.466 -13.093 13.765 -99.200 -91.000 PHE 111 1.000 -10.065 -31.775 28.846 -99.200 -91.000 TYR 114 0.840 -4.997 -25.747 29.252 -99.200 -91.000 PHE 118 1.000 0.034 -13.278 28.700 -99.200 -91.000 PHE 127 1.000 -7.070 -4.917 28.782 -99.200 -91.000 TRP 129 1.040 -3.444 -13.285 34.360 -99.200 -91.000 TRP6 129 1.020 -1.952 -11.683 33.473 -99.200 -91.000 PHE 131 1.000 -1.783 -17.709 42.188 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bxxB1 HIS 27 HA -0.01 -0.09 0.19 -0.75 4.63 3.96 2bxxB1 HIS 27 HB2 -0.02 -0.01 0.03 -0.04 3.26 3.23 2bxxB1 HIS 27 HB3 -0.02 -0.00 0.03 -0.04 3.20 3.16 2bxxB1 HIS 27 HD2 -0.02 -0.03 -0.23 -0.04 6.97 6.65 2bxxB1 HIS 27 HE1 -0.02 0.00 -0.05 -0.04 7.75 7.64 2bxxB1 MET 28 H -0.39 0.13 0.03 -0.55 8.47 7.69 2bxxB1 MET 28 HA -0.10 0.20 0.90 -0.75 4.52 4.77 2bxxB1 MET 28 HB2 -0.09 0.02 -0.02 -0.04 2.15 2.02 2bxxB1 MET 28 HB3 -0.14 -0.05 0.13 -0.04 2.03 1.94 2bxxB1 MET 28 HG2 -0.07 0.06 -0.23 -0.04 2.63 2.34 2bxxB1 MET 28 HG3 -0.04 0.04 0.01 -0.04 2.56 2.52 2bxxB1 MET 28 HE3 -0.06 -0.01 -0.05 -0.04 2.10 1.94 2bxxB1 SER 29 H -0.03 0.23 0.00 -0.55 8.46 8.11 2bxxB1 SER 29 HA -0.04 -0.02 0.43 -0.75 4.49 4.11 2bxxB1 SER 29 HB2 0.02 0.07 0.18 -0.04 3.95 4.18 2bxxB1 SER 29 HB3 0.04 -0.06 0.07 -0.04 3.93 3.95 2bxxB1 SER 30 H -0.07 0.15 0.27 -0.55 8.46 8.25 2bxxB1 SER 30 HA -0.06 0.17 0.50 -0.75 4.49 4.34 2bxxB1 SER 30 HB2 -0.05 0.00 0.15 -0.04 3.95 4.01 2bxxB1 SER 30 HB3 -0.07 0.05 0.12 -0.04 3.93 3.99 2bxxB1 GLY 31 H -0.03 -0.08 -0.52 -0.55 8.43 7.27 2bxxB1 GLY 31 HA2 -0.04 -0.07 0.30 -0.51 4.01 3.69 2bxxB1 GLY 31 HA3 -0.04 -0.01 0.22 -0.51 4.01 3.67 2bxxB1 ASN 32 H -0.05 0.01 0.17 -0.55 8.53 8.11 2bxxB1 ASN 32 HA -0.08 0.04 0.36 -0.75 4.76 4.33 2bxxB1 ASN 32 HB2 -0.04 -0.07 0.18 -0.04 2.88 2.90 2bxxB1 ASN 32 HB3 -0.05 -0.02 0.09 -0.04 2.79 2.77 2bxxB1 ASN 32 HD21 -0.15 0.02 -0.24 -0.04 7.03 6.62 2bxxB1 ASN 32 HD22 -0.08 0.03 -0.15 -0.04 7.74 7.50 2bxxB1 ALA 33 H -0.02 -0.06 0.09 -0.55 8.40 7.86 2bxxB1 ALA 33 HA -0.12 -0.01 0.37 -0.75 4.34 3.83 2bxxB1 ALA 33 HB3 -0.19 0.16 0.26 -0.04 1.41 1.60 2bxxB1 SER 34 H -0.21 0.15 0.15 -0.55 8.46 8.00 2bxxB1 SER 34 HA -0.49 0.01 0.61 -0.75 4.49 3.86 2bxxB1 SER 34 HB2 -0.57 -0.06 0.12 -0.04 3.95 3.41 2bxxB1 SER 34 HB3 -0.01 0.11 0.17 -0.04 3.93 4.16 2bxxB1 TRP 35 H -0.13 0.15 0.27 -0.55 7.97 7.70 2bxxB1 TRP 35 HA -0.51 0.10 0.51 -0.75 4.62 3.96 2bxxB1 TRP 35 HB2 -0.44 -0.03 0.14 -0.04 3.23 2.86 2bxxB1 TRP 35 HB3 -1.10 0.00 0.02 -0.04 3.23 2.11 2bxxB1 TRP 35 HD1 -0.02 -0.02 0.07 -0.04 7.22 7.21 2bxxB1 TRP 35 HE1 -0.09 0.25 -0.52 -0.04 10.20 9.81 2bxxB1 TRP 35 HE3 -1.23 0.02 0.03 -0.04 7.59 6.37 2bxxB1 TRP 35 HZ2 -0.24 0.13 -0.08 -0.04 7.44 7.21 2bxxB1 TRP 35 HZ3 -0.60 0.01 -0.04 -0.04 7.13 6.46 2bxxB1 TRP 35 HH2 -1.15 -0.03 -0.02 -0.04 7.19 5.95 2bxxB1 PHE 36 H 0.03 0.04 -0.19 -0.55 8.34 7.67 2bxxB1 PHE 36 HA 0.06 0.18 0.92 -0.75 4.62 5.03 2bxxB1 PHE 36 HB2 -0.09 -0.08 0.05 -0.04 3.15 2.99 2bxxB1 PHE 36 HB3 -0.04 0.09 0.01 -0.04 3.06 3.08 2bxxB1 PHE 36 HD2 0.03 0.06 -0.16 -0.04 7.28 7.17 2bxxB1 PHE 36 HE2 0.03 0.04 -0.08 -0.04 7.38 7.33 2bxxB1 PHE 36 HZ 0.09 -0.01 -0.14 -0.04 7.32 7.22 2bxxB1 GLN 37 H 0.23 0.52 0.16 -0.55 8.47 8.83 2bxxB1 GLN 37 HA 0.18 0.03 0.56 -0.75 4.36 4.37 2bxxB1 GLN 37 HB2 0.18 -0.03 0.15 -0.04 2.15 2.41 2bxxB1 GLN 37 HB3 0.17 0.04 0.08 -0.04 2.02 2.26 2bxxB1 GLN 37 HG2 0.16 -0.01 0.12 -0.04 2.40 2.63 2bxxB1 GLN 37 HG3 0.12 0.11 -0.20 -0.04 2.39 2.38 2bxxB1 GLN 37 HE21 0.36 0.48 0.06 -0.04 6.97 7.82 2bxxB1 GLN 37 HE22 0.29 -0.05 0.07 -0.04 7.69 7.96 2bxxB1 ALA 38 H 0.08 0.05 0.18 -0.55 8.40 8.16 2bxxB1 ALA 38 HA -0.13 0.17 0.76 -0.75 4.34 4.39 2bxxB1 ALA 38 HB3 -0.57 0.00 0.09 -0.04 1.41 0.89 2bxxB1 ILE 39 H 0.17 0.36 0.32 -0.55 8.25 8.55 2bxxB1 ILE 39 HA 0.25 0.21 0.82 -0.75 4.18 4.71 2bxxB1 ILE 39 HB 0.04 0.02 -0.01 -0.04 1.89 1.90 2bxxB1 ILE 39 HG12 -0.10 0.07 0.09 -0.04 1.49 1.51 2bxxB1 ILE 39 HG13 -0.10 -0.04 -0.17 -0.04 1.21 0.85 2bxxB1 ILE 39 HG23 -0.35 -0.01 -0.09 -0.04 0.93 0.44 2bxxB1 ILE 39 HD13 -1.18 -0.01 -0.11 -0.04 0.88 -0.46 2bxxB1 LYS 40 H 0.31 0.89 0.36 -0.55 8.42 9.42 2bxxB1 LYS 40 HA 0.26 0.22 1.12 -0.75 4.32 5.17 2bxxB1 LYS 40 HB2 0.15 -0.06 -0.00 -0.04 1.87 1.91 2bxxB1 LYS 40 HB3 0.11 0.17 -0.03 -0.04 1.79 1.99 2bxxB1 LYS 40 HG2 0.11 0.05 -0.09 -0.04 1.46 1.48 2bxxB1 LYS 40 HG3 0.15 -0.08 -0.36 -0.04 1.46 1.12 2bxxB1 LYS 40 HD2 0.12 -0.06 -0.11 -0.04 1.69 1.60 2bxxB1 LYS 40 HD3 0.09 0.06 -0.07 -0.04 1.68 1.71 2bxxB1 LYS 40 HE2 0.10 0.03 -0.04 -0.04 2.99 3.03 2bxxB1 LYS 40 HE3 0.12 -0.04 -0.05 -0.04 2.99 2.99 2bxxB1 ALA 41 H 0.23 0.67 0.16 -0.55 8.40 8.91 2bxxB1 ALA 41 HA -0.79 0.13 0.65 -0.75 4.34 3.57 2bxxB1 ALA 41 HB3 -0.10 -0.03 0.08 -0.04 1.41 1.32 2bxxB1 LYS 42 H -0.33 0.63 0.34 -0.55 8.42 8.51 2bxxB1 LYS 42 HA -0.07 0.08 0.50 -0.75 4.32 4.08 2bxxB1 LYS 42 HB2 -0.15 0.03 0.12 -0.04 1.87 1.82 2bxxB1 LYS 42 HB3 -0.08 -0.07 0.01 -0.04 1.79 1.61 2bxxB1 LYS 42 HG2 -0.05 -0.06 -0.09 -0.04 1.46 1.22 2bxxB1 LYS 42 HG3 -0.10 0.05 -0.28 -0.04 1.46 1.09 2bxxB1 LYS 42 HD2 -0.09 0.14 -0.01 -0.04 1.69 1.69 2bxxB1 LYS 42 HD3 -0.06 -0.10 -0.03 -0.04 1.68 1.44 2bxxB1 LYS 42 HE2 -0.05 -0.11 -0.09 -0.04 2.99 2.70 2bxxB1 LYS 42 HE3 -0.04 0.10 -0.34 -0.04 2.99 2.67 2bxxB1 LYS 43 H -0.15 0.16 -0.03 -0.55 8.42 7.85 2bxxB1 LYS 43 HA -0.05 0.13 0.51 -0.75 4.32 4.15 2bxxB1 LYS 43 HB2 -0.04 0.00 0.09 -0.04 1.87 1.87 2bxxB1 LYS 43 HB3 -0.05 0.07 0.02 -0.04 1.79 1.79 2bxxB1 LYS 43 HG2 -0.09 -0.09 -0.18 -0.04 1.46 1.06 2bxxB1 LYS 43 HG3 -0.08 0.08 -0.11 -0.04 1.46 1.31 2bxxB1 LYS 43 HD2 -0.06 -0.02 -0.05 -0.04 1.69 1.52 2bxxB1 LYS 43 HD3 -0.04 0.02 -0.04 -0.04 1.68 1.58 2bxxB1 LYS 43 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.85 2bxxB1 LYS 43 HE3 -0.04 0.04 -0.06 -0.04 2.99 2.89 2bxxB1 LEU 44 H -0.03 0.11 0.08 -0.55 8.37 7.99 2bxxB1 LEU 44 HA -0.03 -0.00 0.44 -0.75 4.35 4.01 2bxxB1 LEU 44 HB2 -0.02 0.01 0.02 -0.04 1.64 1.62 2bxxB1 LEU 44 HB3 -0.01 -0.03 0.05 -0.04 1.64 1.61 2bxxB1 LEU 44 HG -0.02 -0.01 0.00 -0.04 1.64 1.57 2bxxB1 LEU 44 HD13 -0.00 0.02 -0.03 -0.04 0.93 0.87 2bxxB1 LEU 44 HD23 -0.03 0.03 -0.35 -0.04 0.89 0.49 2bxxB1 ASN 45 H -0.00 0.07 0.14 -0.55 8.53 8.19 2bxxB1 ASN 45 HA 0.02 -0.00 0.31 -0.75 4.76 4.33 2bxxB1 ASN 45 HB2 0.00 -0.06 -0.10 -0.04 2.88 2.68 2bxxB1 ASN 45 HB3 -0.01 0.17 -0.04 -0.04 2.79 2.86 2bxxB1 ASN 45 HD21 0.00 -0.03 0.01 -0.04 7.03 6.97 2bxxB1 ASN 45 HD22 -0.00 0.01 0.02 -0.04 7.74 7.72 2bxxB1 THR 46 H 0.03 0.03 0.02 -0.55 8.28 7.81 2bxxB1 THR 46 HA -0.04 0.21 0.86 -0.75 4.39 4.67 2bxxB1 THR 46 HB -0.06 -0.11 0.09 -0.04 4.32 4.20 2bxxB1 THR 46 HG23 -0.36 0.08 -0.08 -0.04 1.22 0.81 2bxxB1 PRO 47 HA 0.09 0.06 0.48 -0.51 4.44 4.56 2bxxB1 PRO 47 HB2 0.00 0.09 -0.04 -0.04 2.28 2.30 2bxxB1 PRO 47 HB3 0.02 -0.00 0.10 -0.04 2.02 2.10 2bxxB1 PRO 47 HG2 -0.01 -0.00 0.06 -0.04 2.03 2.04 2bxxB1 PRO 47 HG3 0.01 0.03 0.05 -0.04 2.03 2.07 2bxxB1 PRO 47 HD2 -0.03 0.05 0.17 -0.04 3.68 3.82 2bxxB1 PRO 47 HD3 -0.02 0.24 0.24 -0.04 3.65 4.08 2bxxB1 PRO 48 HA -0.32 0.09 0.36 -0.51 4.44 4.06 2bxxB1 PRO 48 HB2 -0.18 0.05 -0.08 -0.04 2.28 2.03 2bxxB1 PRO 48 HB3 -0.31 0.01 0.02 -0.04 2.02 1.70 2bxxB1 PRO 48 HG2 0.11 0.02 0.05 -0.04 2.03 2.17 2bxxB1 PRO 48 HG3 0.32 0.00 0.06 -0.04 2.03 2.38 2bxxB1 PRO 48 HD2 0.03 0.08 0.15 -0.04 3.68 3.90 2bxxB1 PRO 48 HD3 0.12 0.09 0.19 -0.04 3.65 4.02 2bxxB1 PRO 49 HA -0.62 0.01 0.34 -0.51 4.44 3.66 2bxxB1 PRO 49 HB2 -1.83 0.01 -0.15 -0.04 2.28 0.27 2bxxB1 PRO 49 HB3 -2.29 0.03 -0.02 -0.04 2.02 -0.30 2bxxB1 PRO 49 HG2 -1.09 0.02 -0.02 -0.04 2.03 0.90 2bxxB1 PRO 49 HG3 -1.72 0.02 -0.06 -0.04 2.03 0.23 2bxxB1 PRO 49 HD2 -2.28 0.05 0.09 -0.04 3.68 1.50 2bxxB1 PRO 49 HD3 -2.54 0.14 0.05 -0.04 3.65 1.26 2bxxB1 LYS 50 H -0.44 0.07 0.21 -0.55 8.42 7.70 2bxxB1 LYS 50 HA -0.26 0.20 0.77 -0.75 4.32 4.28 2bxxB1 LYS 50 HB2 -0.19 -0.11 0.06 -0.04 1.87 1.59 2bxxB1 LYS 50 HB3 -0.12 0.06 0.02 -0.04 1.79 1.71 2bxxB1 LYS 50 HG2 -0.10 0.05 -0.04 -0.04 1.46 1.32 2bxxB1 LYS 50 HG3 -0.16 0.10 -0.09 -0.04 1.46 1.27 2bxxB1 LYS 50 HD2 -0.09 -0.08 0.00 -0.04 1.69 1.48 2bxxB1 LYS 50 HD3 -0.06 0.01 -0.02 -0.04 1.68 1.57 2bxxB1 LYS 50 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 2bxxB1 LYS 50 HE3 -0.05 0.03 -0.03 -0.04 2.99 2.90 2bxxB1 PHE 51 H 0.00 0.28 0.05 -0.55 8.34 8.12 2bxxB1 PHE 51 HA -0.26 0.22 0.81 -0.75 4.62 4.64 2bxxB1 PHE 51 HB2 -0.10 0.17 -0.17 -0.04 3.15 3.00 2bxxB1 PHE 51 HB3 -0.19 -0.23 -0.34 -0.04 3.06 2.27 2bxxB1 PHE 51 HD2 -0.47 -0.06 -0.33 -0.04 7.28 6.39 2bxxB1 PHE 51 HE2 -0.94 0.03 -0.17 -0.04 7.38 6.25 2bxxB1 PHE 51 HZ -2.41 -0.01 -0.16 -0.04 7.32 4.71 2bxxB1 GLU 52 H -0.04 0.64 0.18 -0.55 8.60 8.84 2bxxB1 GLU 52 HA -0.00 0.06 0.40 -0.75 4.29 3.99 2bxxB1 GLU 52 HB2 -0.03 0.09 0.07 -0.04 2.09 2.18 2bxxB1 GLU 52 HB3 0.01 -0.19 0.15 -0.04 1.99 1.92 2bxxB1 GLU 52 HG2 0.02 0.04 -0.06 -0.04 2.34 2.29 2bxxB1 GLU 52 HG3 0.00 -0.01 0.05 -0.04 2.34 2.34 2bxxB1 GLY 53 H 0.05 -0.24 -0.18 -0.55 8.43 7.52 2bxxB1 GLY 53 HA2 0.05 0.25 0.79 -0.51 4.01 4.59 2bxxB1 GLY 53 HA3 0.06 0.01 0.28 -0.51 4.01 3.86 2bxxB1 SER 54 H 0.06 0.07 0.05 -0.55 8.46 8.09 2bxxB1 SER 54 HA 0.08 0.25 0.35 -0.75 4.49 4.42 2bxxB1 SER 54 HB2 0.07 0.11 -0.31 -0.04 3.95 3.79 2bxxB1 SER 54 HB3 0.05 -0.04 0.12 -0.04 3.93 4.02 2bxxB1 GLY 55 H 0.02 -0.04 -0.30 -0.55 8.43 7.56 2bxxB1 GLY 55 HA2 -0.51 -0.07 0.02 -0.51 4.01 2.95 2bxxB1 GLY 55 HA3 -0.72 0.23 0.43 -0.51 4.01 3.44 2bxxB1 VAL 56 H -0.01 -0.04 -0.44 -0.55 8.24 7.20 2bxxB1 VAL 56 HA -0.45 0.23 0.58 -0.75 4.13 3.74 2bxxB1 VAL 56 HB 0.04 0.01 -0.38 -0.04 2.12 1.75 2bxxB1 VAL 56 HG13 0.01 -0.03 -0.16 -0.04 0.97 0.75 2bxxB1 VAL 56 HG23 -0.18 0.04 -0.29 -0.04 0.95 0.48 2bxxB1 PRO 57 HA -0.90 0.05 0.32 -0.51 4.44 3.40 2bxxB1 PRO 57 HB2 -1.55 0.07 -0.13 -0.04 2.28 0.63 2bxxB1 PRO 57 HB3 -1.30 0.01 0.04 -0.04 2.02 0.73 2bxxB1 PRO 57 HG2 -1.95 0.02 -0.05 -0.04 2.03 0.01 2bxxB1 PRO 57 HG3 -0.89 0.05 -0.05 -0.04 2.03 1.10 2bxxB1 PRO 57 HD2 -2.10 0.07 -0.00 -0.04 3.68 1.61 2bxxB1 PRO 57 HD3 -1.34 0.26 0.10 -0.04 3.65 2.62 2bxxB1 ASP 58 H -0.45 0.59 0.31 -0.55 8.40 8.31 2bxxB1 ASP 58 HA -0.12 -0.01 0.50 -0.75 4.63 4.24 2bxxB1 ASP 58 HB2 -0.14 0.02 0.13 -0.04 2.71 2.67 2bxxB1 ASP 58 HB3 -0.07 -0.00 -0.04 -0.04 2.70 2.54 2bxxB1 ASN 59 H -0.04 0.21 0.10 -0.55 8.53 8.26 2bxxB1 ASN 59 HA -0.01 0.04 0.36 -0.75 4.76 4.39 2bxxB1 ASN 59 HB2 0.27 0.19 -0.24 -0.04 2.88 3.06 2bxxB1 ASN 59 HB3 0.11 0.00 -0.05 -0.04 2.79 2.81 2bxxB1 ASN 59 HD21 -0.06 0.02 -0.09 -0.04 7.03 6.86 2bxxB1 ASN 59 HD22 0.45 0.03 -0.11 -0.04 7.74 8.07 2bxxB1 GLU 60 H -0.08 0.18 0.09 -0.55 8.60 8.24 2bxxB1 GLU 60 HA -0.05 0.16 0.55 -0.75 4.29 4.21 2bxxB1 GLU 60 HB2 -0.08 0.04 0.01 -0.04 2.09 2.01 2bxxB1 GLU 60 HB3 -0.05 0.03 0.10 -0.04 1.99 2.02 2bxxB1 GLU 60 HG2 -0.07 -0.07 0.02 -0.04 2.34 2.19 2bxxB1 GLU 60 HG3 -0.06 0.05 0.01 -0.04 2.34 2.29 2bxxB1 ASN 61 H -0.11 0.06 -0.17 -0.55 8.53 7.75 2bxxB1 ASN 61 HA -0.10 0.18 0.65 -0.75 4.76 4.74 2bxxB1 ASN 61 HB2 -0.15 -0.04 0.03 -0.04 2.88 2.68 2bxxB1 ASN 61 HB3 -0.20 0.03 0.08 -0.04 2.79 2.66 2bxxB1 ASN 61 HD21 -0.14 0.01 0.03 -0.04 7.03 6.89 2bxxB1 ASN 61 HD22 -0.20 0.00 0.03 -0.04 7.74 7.53 2bxxB1 ILE 62 H -0.08 0.36 -0.72 -0.55 8.25 7.26 2bxxB1 ILE 62 HA -0.15 0.09 0.67 -0.75 4.18 4.04 2bxxB1 ILE 62 HB -0.03 0.09 -0.08 -0.04 1.89 1.83 2bxxB1 ILE 62 HG12 -0.14 -0.16 -0.58 -0.04 1.49 0.57 2bxxB1 ILE 62 HG13 -0.04 0.02 -0.16 -0.04 1.21 0.99 2bxxB1 ILE 62 HG23 -0.08 0.04 -0.27 -0.04 0.93 0.58 2bxxB1 ILE 62 HD13 -0.61 0.04 0.01 -0.04 0.88 0.28 2bxxB1 LYS 63 H -0.08 0.11 0.04 -0.55 8.42 7.94 2bxxB1 LYS 63 HA -0.03 0.19 0.53 -0.75 4.32 4.25 2bxxB1 LYS 63 HB2 -0.03 -0.02 0.07 -0.04 1.87 1.84 2bxxB1 LYS 63 HB3 -0.02 -0.05 0.05 -0.04 1.79 1.73 2bxxB1 LYS 63 HG2 -0.05 0.02 -0.02 -0.04 1.46 1.38 2bxxB1 LYS 63 HG3 -0.03 0.02 0.02 -0.04 1.46 1.43 2bxxB1 LYS 63 HD2 -0.02 -0.02 0.04 -0.04 1.69 1.65 2bxxB1 LYS 63 HD3 -0.03 0.06 0.07 -0.04 1.68 1.74 2bxxB1 LYS 63 HE2 -0.04 0.03 -0.06 -0.04 2.99 2.89 2bxxB1 LYS 63 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.91 2bxxB1 PRO 64 HA 0.01 0.12 0.31 -0.51 4.44 4.36 2bxxB1 PRO 64 HB2 0.00 0.05 0.05 -0.04 2.28 2.33 2bxxB1 PRO 64 HB3 0.00 0.07 0.08 -0.04 2.02 2.14 2bxxB1 PRO 64 HG2 -0.01 0.04 0.10 -0.04 2.03 2.12 2bxxB1 PRO 64 HG3 -0.01 0.08 0.11 -0.04 2.03 2.17 2bxxB1 PRO 64 HD2 -0.01 0.05 0.20 -0.04 3.68 3.88 2bxxB1 PRO 64 HD3 -0.02 0.17 0.26 -0.04 3.65 4.02 2bxxB1 SER 65 H 0.01 0.10 -0.16 -0.55 8.46 7.86 2bxxB1 SER 65 HA 0.03 0.25 0.54 -0.75 4.49 4.56 2bxxB1 SER 65 HB2 0.03 -0.03 0.09 -0.04 3.95 3.99 2bxxB1 SER 65 HB3 0.01 0.07 0.10 -0.04 3.93 4.06 2bxxB1 GLN 66 H 0.01 0.39 -0.63 -0.55 8.47 7.69 2bxxB1 GLN 66 HA 0.02 0.20 0.55 -0.75 4.36 4.38 2bxxB1 GLN 66 HB2 -0.09 0.08 0.01 -0.04 2.15 2.11 2bxxB1 GLN 66 HB3 -0.15 -0.05 0.07 -0.04 2.02 1.85 2bxxB1 GLN 66 HG2 0.00 0.01 -0.28 -0.04 2.40 2.09 2bxxB1 GLN 66 HG3 -0.00 -0.12 -0.19 -0.04 2.39 2.04 2bxxB1 GLN 66 HE21 -0.04 0.07 -0.00 -0.04 6.97 6.95 2bxxB1 GLN 66 HE22 -0.02 -0.01 -0.09 -0.04 7.69 7.53 2bxxB1 GLN 67 H 0.06 0.38 -0.47 -0.55 8.47 7.90 2bxxB1 GLN 67 HA 0.14 0.10 0.43 -0.75 4.36 4.27 2bxxB1 GLN 67 HB2 0.06 0.10 0.17 -0.04 2.15 2.44 2bxxB1 GLN 67 HB3 0.06 -0.10 0.05 -0.04 2.02 1.99 2bxxB1 GLN 67 HG2 0.02 0.11 -0.13 -0.04 2.40 2.37 2bxxB1 GLN 67 HG3 0.02 -0.07 -0.02 -0.04 2.39 2.28 2bxxB1 GLN 67 HE21 0.01 0.08 0.00 -0.04 6.97 7.02 2bxxB1 GLN 67 HE22 -0.00 -0.02 -0.10 -0.04 7.69 7.52 2bxxB1 HIS 68 H 0.01 0.63 0.20 -0.55 8.41 8.70 2bxxB1 HIS 68 HA 0.31 0.13 0.61 -0.75 4.63 4.93 2bxxB1 HIS 68 HB2 0.22 0.05 0.15 -0.04 3.26 3.64 2bxxB1 HIS 68 HB3 -0.00 -0.03 -0.08 -0.04 3.20 3.04 2bxxB1 HIS 68 HD2 0.01 -0.06 -0.48 -0.04 6.97 6.40 2bxxB1 HIS 68 HE1 0.12 0.44 0.04 -0.04 7.75 8.30 2bxxB1 GLY 69 H 0.72 0.73 0.37 -0.55 8.43 9.71 2bxxB1 GLY 69 HA2 0.46 -0.10 0.47 -0.51 4.01 4.32 2bxxB1 GLY 69 HA3 -0.17 0.17 0.66 -0.51 4.01 4.16 2bxxB1 TYR 70 H -0.78 0.71 0.36 -0.55 8.29 8.03 2bxxB1 TYR 70 HA -0.13 0.20 0.95 -0.75 4.56 4.83 2bxxB1 TYR 70 HB2 -0.86 0.04 -0.04 -0.04 3.06 2.16 2bxxB1 TYR 70 HB3 -1.57 -0.05 -0.17 -0.04 2.98 1.16 2bxxB1 TYR 70 HD2 -0.14 -0.01 -0.36 -0.04 7.15 6.59 2bxxB1 TYR 70 HE2 -0.11 0.05 -0.16 -0.04 6.85 6.59 2bxxB1 TRP 71 H 0.30 0.71 0.36 -0.55 7.97 8.79 2bxxB1 TRP 71 HA 0.15 0.31 0.91 -0.75 4.62 5.22 2bxxB1 TRP 71 HB2 0.16 -0.02 0.13 -0.04 3.23 3.45 2bxxB1 TRP 71 HB3 0.38 -0.03 -0.09 -0.04 3.23 3.44 2bxxB1 TRP 71 HD1 -0.05 0.03 -0.19 -0.04 7.22 6.97 2bxxB1 TRP 71 HE1 -0.60 0.56 -0.03 -0.04 10.20 10.09 2bxxB1 TRP 71 HE3 0.21 -0.05 -0.53 -0.04 7.59 7.18 2bxxB1 TRP 71 HZ2 -0.06 -0.01 -0.15 -0.04 7.44 7.18 2bxxB1 TRP 71 HZ3 -0.01 0.09 -0.04 -0.04 7.13 7.13 2bxxB1 TRP 71 HH2 -0.14 0.01 -0.11 -0.04 7.19 6.92 2bxxB1 ARG 72 H 0.45 0.60 0.33 -0.55 8.46 9.29 2bxxB1 ARG 72 HA 0.22 0.36 1.16 -0.75 4.34 5.32 2bxxB1 ARG 72 HB2 0.42 -0.06 -0.05 -0.04 1.90 2.16 2bxxB1 ARG 72 HB3 0.34 -0.05 0.14 -0.04 1.80 2.18 2bxxB1 ARG 72 HG2 0.00 0.24 -0.15 -0.04 1.67 1.72 2bxxB1 ARG 72 HG3 -0.01 0.05 0.04 -0.04 1.67 1.71 2bxxB1 ARG 72 HD2 0.02 -0.11 -0.07 -0.04 3.22 3.02 2bxxB1 ARG 72 HD3 0.03 -0.05 -0.03 -0.04 3.22 3.12 2bxxB1 ARG 73 H -0.56 0.68 0.38 -0.55 8.46 8.41 2bxxB1 ARG 73 HA -1.46 0.14 0.68 -0.75 4.34 2.95 2bxxB1 ARG 73 HB2 -2.34 -0.03 0.14 -0.04 1.90 -0.37 2bxxB1 ARG 73 HB3 -0.64 -0.02 0.21 -0.04 1.80 1.30 2bxxB1 ARG 73 HG2 -0.44 -0.03 -0.18 -0.04 1.67 0.97 2bxxB1 ARG 73 HG3 -0.87 0.02 0.01 -0.04 1.67 0.79 2bxxB1 ARG 73 HD2 -0.10 0.02 -0.00 -0.04 3.22 3.09 2bxxB1 ARG 73 HD3 -0.24 -0.03 0.01 -0.04 3.22 2.92 2bxxB1 GLN 74 H -0.34 0.81 0.42 -0.55 8.47 8.81 2bxxB1 GLN 74 HA -0.06 0.07 0.72 -0.75 4.36 4.33 2bxxB1 GLN 74 HB2 0.13 0.02 -0.01 -0.04 2.15 2.25 2bxxB1 GLN 74 HB3 0.22 -0.01 0.11 -0.04 2.02 2.31 2bxxB1 GLN 74 HG2 0.18 -0.04 -0.04 -0.04 2.40 2.46 2bxxB1 GLN 74 HG3 0.08 0.08 -0.34 -0.04 2.39 2.17 2bxxB1 GLN 74 HE21 0.06 -0.08 0.04 -0.04 6.97 6.95 2bxxB1 GLN 74 HE22 0.08 0.36 0.01 -0.04 7.69 8.09 2bxxB1 ALA 75 H -0.06 0.12 0.09 -0.55 8.40 8.01 2bxxB1 ALA 75 HA -0.17 0.02 0.61 -0.75 4.34 4.04 2bxxB1 ALA 75 HB3 -0.11 0.01 0.10 -0.04 1.41 1.37 2bxxB1 ARG 76 H -0.30 0.23 0.21 -0.55 8.46 8.05 2bxxB1 ARG 76 HA -0.08 0.17 0.94 -0.75 4.34 4.62 2bxxB1 ARG 76 HB2 -0.09 0.17 -0.06 -0.04 1.90 1.88 2bxxB1 ARG 76 HB3 -0.03 -0.00 0.01 -0.04 1.80 1.74 2bxxB1 ARG 76 HG2 0.05 -0.01 -0.09 -0.04 1.67 1.59 2bxxB1 ARG 76 HG3 0.01 0.03 -0.07 -0.04 1.67 1.59 2bxxB1 ARG 76 HD2 0.07 -0.04 -0.03 -0.04 3.22 3.18 2bxxB1 ARG 76 HD3 0.09 -0.07 -0.03 -0.04 3.22 3.17 2bxxB1 PHE 77 H 0.11 0.27 0.20 -0.55 8.34 8.37 2bxxB1 PHE 77 HA 0.02 0.26 0.78 -0.75 4.62 4.93 2bxxB1 PHE 77 HB2 0.02 -0.03 -0.10 -0.04 3.15 3.00 2bxxB1 PHE 77 HB3 0.01 -0.02 -0.13 -0.04 3.06 2.88 2bxxB1 PHE 77 HD2 0.01 0.03 -0.36 -0.04 7.28 6.92 2bxxB1 PHE 77 HE2 0.01 0.00 -0.13 -0.04 7.38 7.22 2bxxB1 PHE 77 HZ 0.00 -0.04 -0.08 -0.04 7.32 7.15 2bxxB1 LYS 78 H 0.17 0.63 0.23 -0.55 8.42 8.90 2bxxB1 LYS 78 HA 0.09 0.10 0.48 -0.75 4.32 4.24 2bxxB1 LYS 78 HB2 0.06 -0.01 0.17 -0.04 1.87 2.05 2bxxB1 LYS 78 HB3 0.06 -0.02 -0.16 -0.04 1.79 1.63 2bxxB1 LYS 78 HG2 0.05 0.17 -0.37 -0.04 1.46 1.28 2bxxB1 LYS 78 HG3 0.04 -0.04 -0.01 -0.04 1.46 1.40 2bxxB1 LYS 78 HD2 0.04 -0.03 -0.08 -0.04 1.69 1.58 2bxxB1 LYS 78 HD3 0.05 0.06 -0.06 -0.04 1.68 1.69 2bxxB1 LYS 78 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.91 2bxxB1 LYS 78 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.96 2bxxB1 PRO 79 HA 0.03 -0.01 0.48 -0.51 4.44 4.44 2bxxB1 PRO 79 HB2 0.02 0.03 -0.04 -0.04 2.28 2.26 2bxxB1 PRO 79 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 2bxxB1 PRO 79 HG2 0.03 0.03 0.10 -0.04 2.03 2.15 2bxxB1 PRO 79 HG3 0.03 0.04 0.08 -0.04 2.03 2.13 2bxxB1 PRO 79 HD2 0.05 0.13 0.25 -0.04 3.68 4.07 2bxxB1 PRO 79 HD3 0.05 0.13 0.11 -0.04 3.65 3.90 2bxxB1 GLY 80 H 0.02 0.30 0.20 -0.55 8.43 8.41 2bxxB1 GLY 80 HA2 0.02 0.05 0.40 -0.51 4.01 3.97 2bxxB1 GLY 80 HA3 0.03 0.08 0.42 -0.51 4.01 4.03 2bxxB1 LYS 81 H 0.02 0.14 0.15 -0.55 8.42 8.18 2bxxB1 LYS 81 HA 0.01 0.04 0.64 -0.75 4.32 4.25 2bxxB1 LYS 81 HB2 0.01 0.02 0.17 -0.04 1.87 2.03 2bxxB1 LYS 81 HB3 0.01 0.02 0.00 -0.04 1.79 1.78 2bxxB1 LYS 81 HG2 0.01 -0.01 0.05 -0.04 1.46 1.47 2bxxB1 LYS 81 HG3 0.01 0.02 0.04 -0.04 1.46 1.48 2bxxB1 LYS 81 HD2 0.01 -0.00 0.04 -0.04 1.69 1.69 2bxxB1 LYS 81 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 2bxxB1 LYS 81 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 2bxxB1 LYS 81 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 2bxxB1 GLY 82 H 0.01 0.13 0.22 -0.55 8.43 8.24 2bxxB1 GLY 82 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 2bxxB1 GLY 82 HA3 0.01 0.12 0.52 -0.51 4.01 4.15 2bxxB1 GLY 83 H 0.01 0.25 -0.32 -0.55 8.43 7.82 2bxxB1 GLY 83 HA2 -0.01 -0.03 0.25 -0.51 4.01 3.71 2bxxB1 GLY 83 HA3 -0.01 0.20 0.70 -0.51 4.01 4.39 2bxxB1 ARG 84 H -0.03 0.11 0.08 -0.55 8.46 8.06 2bxxB1 ARG 84 HA 0.04 0.07 0.53 -0.75 4.34 4.22 2bxxB1 ARG 84 HB2 -0.14 -0.02 0.04 -0.04 1.90 1.74 2bxxB1 ARG 84 HB3 0.06 0.05 -0.15 -0.04 1.80 1.72 2bxxB1 ARG 84 HG2 0.02 -0.02 -0.21 -0.04 1.67 1.42 2bxxB1 ARG 84 HG3 -0.04 -0.07 -0.04 -0.04 1.67 1.49 2bxxB1 ARG 84 HD2 -0.14 0.01 -0.07 -0.04 3.22 2.98 2bxxB1 ARG 84 HD3 0.00 0.02 -0.17 -0.04 3.22 3.04 2bxxB1 CYS 85 H 0.10 0.67 0.28 -0.55 8.50 9.00 2bxxB1 CYS 85 HA 0.11 0.15 0.76 -0.75 4.58 4.85 2bxxB1 CYS 85 HB2 0.06 0.02 0.07 -0.04 2.97 3.08 2bxxB1 CYS 85 HB3 0.06 0.03 0.04 -0.04 2.97 3.06 2bxxB1 PRO 86 HA -0.17 0.18 0.59 -0.51 4.44 4.54 2bxxB1 PRO 86 HB2 -0.04 -0.01 -0.06 -0.04 2.28 2.13 2bxxB1 PRO 86 HB3 0.01 0.00 0.12 -0.04 2.02 2.10 2bxxB1 PRO 86 HG2 0.04 -0.00 0.08 -0.04 2.03 2.10 2bxxB1 PRO 86 HG3 0.07 0.01 0.08 -0.04 2.03 2.14 2bxxB1 PRO 86 HD2 0.09 0.06 0.25 -0.04 3.68 4.05 2bxxB1 PRO 86 HD3 0.19 0.17 0.17 -0.04 3.65 4.14 2bxxB1 VAL 87 H -0.28 0.69 0.30 -0.55 8.24 8.40 2bxxB1 VAL 87 HA -0.03 0.12 0.67 -0.75 4.13 4.14 2bxxB1 VAL 87 HB -0.09 -0.12 -0.44 -0.04 2.12 1.43 2bxxB1 VAL 87 HG13 -0.01 0.05 -0.13 -0.04 0.97 0.85 2bxxB1 VAL 87 HG23 0.02 0.03 -0.29 -0.04 0.95 0.66 2bxxB1 PRO 88 HA -0.03 -0.10 0.34 -0.51 4.44 4.14 2bxxB1 PRO 88 HB2 -0.01 0.23 -0.09 -0.04 2.28 2.38 2bxxB1 PRO 88 HB3 -0.04 -0.00 -0.33 -0.04 2.02 1.61 2bxxB1 PRO 88 HG2 -0.02 0.18 -0.19 -0.04 2.03 1.95 2bxxB1 PRO 88 HG3 -0.03 -0.18 -0.24 -0.04 2.03 1.54 2bxxB1 PRO 88 HD2 -0.01 0.12 0.10 -0.04 3.68 3.84 2bxxB1 PRO 88 HD3 -0.02 0.11 0.09 -0.04 3.65 3.79 2bxxB1 ASP 89 H 0.04 0.01 0.18 -0.55 8.40 8.08 2bxxB1 ASP 89 HA -0.03 0.07 0.42 -0.75 4.63 4.34 2bxxB1 ASP 89 HB2 0.33 -0.04 0.08 -0.04 2.71 3.04 2bxxB1 ASP 89 HB3 -0.03 0.07 0.01 -0.04 2.70 2.71 2bxxB1 ALA 90 H -0.01 0.58 0.41 -0.55 8.40 8.84 2bxxB1 ALA 90 HA 0.20 0.27 0.95 -0.75 4.34 5.01 2bxxB1 ALA 90 HB3 0.03 0.00 0.13 -0.04 1.41 1.52 2bxxB1 TRP 91 H 0.28 0.64 0.32 -0.55 7.97 8.66 2bxxB1 TRP 91 HA 0.20 0.36 0.87 -0.75 4.62 5.30 2bxxB1 TRP 91 HB2 -0.04 -0.04 0.01 -0.04 3.23 3.12 2bxxB1 TRP 91 HB3 0.31 -0.03 -0.14 -0.04 3.23 3.32 2bxxB1 TRP 91 HD1 0.19 0.01 -0.45 -0.04 7.22 6.93 2bxxB1 TRP 91 HE1 0.24 0.02 -0.17 -0.04 10.20 10.25 2bxxB1 TRP 91 HE3 0.21 -0.06 -0.60 -0.04 7.59 7.10 2bxxB1 TRP 91 HZ2 0.07 0.04 -0.08 -0.04 7.44 7.43 2bxxB1 TRP 91 HZ3 0.05 0.04 -0.36 -0.04 7.13 6.83 2bxxB1 TRP 91 HH2 0.02 -0.08 -0.09 -0.04 7.19 7.01 2bxxB1 TYR 92 H 0.52 0.55 0.31 -0.55 8.29 9.12 2bxxB1 TYR 92 HA 0.23 0.20 0.98 -0.75 4.56 5.22 2bxxB1 TYR 92 HB2 0.17 0.01 0.09 -0.04 3.06 3.29 2bxxB1 TYR 92 HB3 -0.23 0.01 0.04 -0.04 2.98 2.76 2bxxB1 TYR 92 HD2 0.05 0.11 -0.08 -0.04 7.15 7.19 2bxxB1 TYR 92 HE2 0.06 0.02 -0.03 -0.04 6.85 6.86 2bxxB1 PHE 93 H -0.28 0.21 0.18 -0.55 8.34 7.90 2bxxB1 PHE 93 HA -1.01 0.37 1.08 -0.75 4.62 4.31 2bxxB1 PHE 93 HB2 -3.09 0.01 -0.01 -0.04 3.15 0.02 2bxxB1 PHE 93 HB3 -1.00 -0.04 0.09 -0.04 3.06 2.07 2bxxB1 PHE 93 HD2 -1.03 -0.03 -0.26 -0.04 7.28 5.91 2bxxB1 PHE 93 HE2 -1.16 -0.04 -0.26 -0.04 7.38 5.87 2bxxB1 PHE 93 HZ -0.56 0.02 -0.33 -0.04 7.32 6.41 2bxxB1 TYR 94 H -1.53 0.69 0.38 -0.55 8.29 7.28 2bxxB1 TYR 94 HA -0.55 0.05 0.71 -0.75 4.56 4.02 2bxxB1 TYR 94 HB2 -1.45 0.01 -0.03 -0.04 3.06 1.55 2bxxB1 TYR 94 HB3 -0.38 0.07 -0.16 -0.04 2.98 2.46 2bxxB1 TYR 94 HD2 -0.37 0.05 -0.15 -0.04 7.15 6.64 2bxxB1 TYR 94 HE2 -0.08 -0.02 -0.17 -0.04 6.85 6.53 2bxxB1 TYR 95 H -0.06 0.10 0.12 -0.55 8.29 7.90 2bxxB1 TYR 95 HA -0.14 0.19 0.85 -0.75 4.56 4.71 2bxxB1 TYR 95 HB2 0.06 -0.09 0.14 -0.04 3.06 3.12 2bxxB1 TYR 95 HB3 0.02 0.10 0.21 -0.04 2.98 3.27 2bxxB1 TYR 95 HD2 0.13 0.13 0.13 -0.04 7.15 7.49 2bxxB1 TYR 95 HE2 0.16 0.00 -0.06 -0.04 6.85 6.91 2bxxB1 THR 96 H 0.38 0.34 0.25 -0.55 8.28 8.70 2bxxB1 THR 96 HA 0.56 0.02 0.35 -0.75 4.39 4.57 2bxxB1 THR 96 HB 0.55 0.10 0.08 -0.04 4.32 5.01 2bxxB1 THR 96 HG23 0.41 0.02 0.01 -0.04 1.22 1.61 2bxxB1 GLY 97 H 0.33 0.23 0.19 -0.55 8.43 8.64 2bxxB1 GLY 97 HA2 0.16 0.32 0.44 -0.51 4.01 4.42 2bxxB1 GLY 97 HA3 0.16 0.03 0.54 -0.51 4.01 4.23 2bxxB1 THR 98 H 0.22 0.43 -0.16 -0.55 8.28 8.23 2bxxB1 THR 98 HA 0.09 0.16 0.89 -0.75 4.39 4.78 2bxxB1 THR 98 HB 0.15 -0.13 0.02 -0.04 4.32 4.32 2bxxB1 THR 98 HG23 0.16 0.03 -0.13 -0.04 1.22 1.24 2bxxB1 GLY 99 H 0.01 0.07 0.06 -0.55 8.43 8.03 2bxxB1 GLY 99 HA2 -0.26 0.02 0.25 -0.51 4.01 3.51 2bxxB1 GLY 99 HA3 -0.75 0.13 0.30 -0.51 4.01 3.18 2bxxB1 PRO 100 HA -0.13 0.05 0.37 -0.51 4.44 4.22 2bxxB1 PRO 100 HB2 -0.15 0.06 -0.03 -0.04 2.28 2.12 2bxxB1 PRO 100 HB3 -0.12 0.05 0.06 -0.04 2.02 1.97 2bxxB1 PRO 100 HG2 -0.22 0.11 0.02 -0.04 2.03 1.89 2bxxB1 PRO 100 HG3 -0.19 0.04 0.01 -0.04 2.03 1.86 2bxxB1 PRO 100 HD2 -1.28 0.16 0.11 -0.04 3.68 2.63 2bxxB1 PRO 100 HD3 -0.72 0.05 0.11 -0.04 3.65 3.05 2bxxB1 ALA 101 H -0.07 0.17 -0.41 -0.55 8.40 7.54 2bxxB1 ALA 101 HA -0.12 0.17 0.82 -0.75 4.34 4.46 2bxxB1 ALA 101 HB3 -0.54 0.02 -0.00 -0.04 1.41 0.84 2bxxB1 ALA 102 H -0.03 0.45 -0.46 -0.55 8.40 7.82 2bxxB1 ALA 102 HA 0.12 0.01 0.07 -0.75 4.34 3.78 2bxxB1 ALA 102 HB3 0.03 0.02 -0.22 -0.04 1.41 1.21 2bxxB1 ASP 103 H 0.00 0.03 -0.43 -0.55 8.40 7.46 2bxxB1 ASP 103 HA 0.03 0.09 0.30 -0.75 4.63 4.29 2bxxB1 ASP 103 HB2 -0.00 -0.01 -0.03 -0.04 2.71 2.63 2bxxB1 ASP 103 HB3 0.01 -0.01 -0.02 -0.04 2.70 2.64 2bxxB1 LEU 104 H 0.04 0.20 -0.35 -0.55 8.37 7.71 2bxxB1 LEU 104 HA 0.05 -0.01 0.39 -0.75 4.35 4.02 2bxxB1 LEU 104 HB2 0.23 0.09 -0.02 -0.04 1.64 1.89 2bxxB1 LEU 104 HB3 0.22 0.04 0.00 -0.04 1.64 1.86 2bxxB1 LEU 104 HG -0.02 -0.09 -0.01 -0.04 1.64 1.48 2bxxB1 LEU 104 HD13 0.02 0.02 -0.11 -0.04 0.93 0.81 2bxxB1 LEU 104 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 2bxxB1 ASN 105 H -0.01 0.05 0.15 -0.55 8.53 8.17 2bxxB1 ASN 105 HA 0.01 0.21 0.78 -0.75 4.76 5.00 2bxxB1 ASN 105 HB2 -0.07 -0.06 0.06 -0.04 2.88 2.78 2bxxB1 ASN 105 HB3 -0.06 0.04 0.04 -0.04 2.79 2.77 2bxxB1 ASN 105 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 2bxxB1 ASN 105 HD22 -0.01 -0.05 0.02 -0.04 7.74 7.66 2bxxB1 TRP 106 H -0.02 0.20 0.11 -0.55 7.97 7.72 2bxxB1 TRP 106 HA -1.78 0.03 0.35 -0.75 4.62 2.46 2bxxB1 TRP 106 HB2 -0.22 0.12 0.16 -0.04 3.23 3.25 2bxxB1 TRP 106 HB3 -0.31 -0.04 0.11 -0.04 3.23 2.94 2bxxB1 TRP 106 HD1 0.35 -0.02 0.04 -0.04 7.22 7.55 2bxxB1 TRP 106 HE1 0.38 0.37 -0.04 -0.04 10.20 10.87 2bxxB1 TRP 106 HE3 -0.28 -0.02 -0.43 -0.04 7.59 6.82 2bxxB1 TRP 106 HZ2 0.19 0.01 -0.35 -0.04 7.44 7.24 2bxxB1 TRP 106 HZ3 -0.08 -0.01 -0.08 -0.04 7.13 6.92 2bxxB1 TRP 106 HH2 0.06 0.02 -0.08 -0.04 7.19 7.15 2bxxB1 GLY 107 H -4.31 0.15 0.16 -0.55 8.43 3.89 2bxxB1 GLY 107 HA2 -1.44 -0.01 0.31 -0.51 4.01 2.37 2bxxB1 GLY 107 HA3 -0.56 0.13 0.63 -0.51 4.01 3.69 2bxxB1 ASP 108 H -0.71 0.48 -0.24 -0.55 8.40 7.39 2bxxB1 ASP 108 HA -0.08 -0.04 0.37 -0.75 4.63 4.13 2bxxB1 ASP 108 HB2 0.06 0.08 0.09 -0.04 2.71 2.90 2bxxB1 ASP 108 HB3 0.05 0.05 -0.05 -0.04 2.70 2.71 2bxxB1 THR 109 H 0.03 0.05 0.18 -0.55 8.28 7.99 2bxxB1 THR 109 HA 0.11 0.08 0.46 -0.75 4.39 4.29 2bxxB1 THR 109 HB 0.03 -0.03 0.13 -0.04 4.32 4.41 2bxxB1 THR 109 HG23 0.04 -0.01 -0.04 -0.04 1.22 1.17 2bxxB1 GLN 110 H 0.09 0.27 0.20 -0.55 8.47 8.49 2bxxB1 GLN 110 HA 0.03 -0.01 0.38 -0.75 4.36 4.00 2bxxB1 GLN 110 HB2 0.04 0.14 -0.19 -0.04 2.15 2.10 2bxxB1 GLN 110 HB3 -0.02 -0.01 -0.09 -0.04 2.02 1.86 2bxxB1 GLN 110 HG2 -0.05 0.10 -0.12 -0.04 2.40 2.29 2bxxB1 GLN 110 HG3 -0.01 -0.10 0.10 -0.04 2.39 2.34 2bxxB1 GLN 110 HE21 -0.07 -0.04 -0.03 -0.04 6.97 6.79 2bxxB1 GLN 110 HE22 -0.11 0.03 -0.08 -0.04 7.69 7.49 2bxxB1 ASP 111 H 0.01 0.12 0.12 -0.55 8.40 8.11 2bxxB1 ASP 111 HA 0.05 0.03 0.56 -0.75 4.63 4.51 2bxxB1 ASP 111 HB2 0.00 0.03 0.12 -0.04 2.71 2.81 2bxxB1 ASP 111 HB3 0.02 0.02 0.07 -0.04 2.70 2.77 2bxxB1 GLY 112 H 0.10 0.14 0.25 -0.55 8.43 8.38 2bxxB1 GLY 112 HA2 0.04 0.00 0.36 -0.51 4.01 3.90 2bxxB1 GLY 112 HA3 -0.10 0.12 0.55 -0.51 4.01 4.06 2bxxB1 ILE 113 H 0.09 0.26 0.03 -0.55 8.25 8.07 2bxxB1 ILE 113 HA 0.14 0.37 1.05 -0.75 4.18 4.98 2bxxB1 ILE 113 HB -0.18 0.09 -0.03 -0.04 1.89 1.73 2bxxB1 ILE 113 HG12 -0.24 -0.00 -0.10 -0.04 1.49 1.10 2bxxB1 ILE 113 HG13 -0.11 0.01 -0.57 -0.04 1.21 0.49 2bxxB1 ILE 113 HG23 -1.00 -0.02 -0.25 -0.04 0.93 -0.38 2bxxB1 ILE 113 HD13 -0.31 -0.02 -0.15 -0.04 0.88 0.35 2bxxB1 VAL 114 H 0.20 0.65 0.32 -0.55 8.24 8.86 2bxxB1 VAL 114 HA 0.01 0.13 0.92 -0.75 4.13 4.43 2bxxB1 VAL 114 HB 0.16 -0.06 0.15 -0.04 2.12 2.33 2bxxB1 VAL 114 HG13 0.13 0.04 -0.14 -0.04 0.97 0.95 2bxxB1 VAL 114 HG23 -0.12 0.00 -0.12 -0.04 0.95 0.68 2bxxB1 TRP 115 H 0.08 0.16 0.16 -0.55 7.97 7.83 2bxxB1 TRP 115 HA -0.02 0.17 0.86 -0.75 4.62 4.88 2bxxB1 TRP 115 HB2 -0.64 0.01 0.14 -0.04 3.23 2.69 2bxxB1 TRP 115 HB3 -1.50 0.03 0.03 -0.04 3.23 1.75 2bxxB1 TRP 115 HD1 -0.29 0.06 -0.04 -0.04 7.22 6.91 2bxxB1 TRP 115 HE1 -0.20 0.61 -0.13 -0.04 10.20 10.43 2bxxB1 TRP 115 HE3 -0.38 0.27 0.00 -0.04 7.59 7.44 2bxxB1 TRP 115 HZ2 -0.22 0.04 -0.11 -0.04 7.44 7.10 2bxxB1 TRP 115 HZ3 0.23 -0.04 -0.19 -0.04 7.13 7.09 2bxxB1 TRP 115 HH2 -0.15 0.11 -0.29 -0.04 7.19 6.82 2bxxB1 VAL 116 H 0.60 0.67 0.37 -0.55 8.24 9.32 2bxxB1 VAL 116 HA 0.42 0.20 0.87 -0.75 4.13 4.87 2bxxB1 VAL 116 HB 0.18 0.04 -0.28 -0.04 2.12 2.02 2bxxB1 VAL 116 HG13 0.07 0.02 -0.28 -0.04 0.97 0.74 2bxxB1 VAL 116 HG23 0.38 -0.00 -0.33 -0.04 0.95 0.96 2bxxB1 ALA 117 H 0.34 0.38 0.18 -0.55 8.40 8.75 2bxxB1 ALA 117 HA 0.27 0.15 0.75 -0.75 4.34 4.75 2bxxB1 ALA 117 HB3 -0.12 0.00 0.00 -0.04 1.41 1.25 2bxxB1 ALA 118 H 0.10 0.67 0.24 -0.55 8.40 8.87 2bxxB1 ALA 118 HA 0.06 0.00 0.66 -0.75 4.34 4.31 2bxxB1 ALA 118 HB3 0.04 0.01 0.11 -0.04 1.41 1.53 2bxxB1 LYS 119 H 0.03 0.06 0.16 -0.55 8.42 8.11 2bxxB1 LYS 119 HA 0.00 0.05 0.62 -0.75 4.32 4.24 2bxxB1 LYS 119 HB2 0.01 0.03 0.15 -0.04 1.87 2.02 2bxxB1 LYS 119 HB3 0.01 -0.02 0.16 -0.04 1.79 1.90 2bxxB1 LYS 119 HG2 -0.00 0.06 -0.29 -0.04 1.46 1.19 2bxxB1 LYS 119 HG3 0.00 0.00 0.03 -0.04 1.46 1.46 2bxxB1 LYS 119 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 2bxxB1 LYS 119 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 2bxxB1 LYS 119 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 2bxxB1 LYS 119 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 2bxxB1 GLY 120 H -0.02 0.14 0.18 -0.55 8.43 8.18 2bxxB1 GLY 120 HA2 -0.02 0.00 0.28 -0.51 4.01 3.76 2bxxB1 GLY 120 HA3 -0.01 0.06 0.39 -0.51 4.01 3.94 2bxxB1 ALA 121 H -0.04 0.23 -0.20 -0.55 8.40 7.85 2bxxB1 ALA 121 HA 0.03 0.11 0.50 -0.75 4.34 4.23 2bxxB1 ALA 121 HB3 -0.02 0.00 -0.05 -0.04 1.41 1.30 2bxxB1 ASP 122 H 0.04 0.69 0.25 -0.55 8.40 8.83 2bxxB1 ASP 122 HA -0.14 0.11 0.83 -0.75 4.63 4.68 2bxxB1 ASP 122 HB2 -0.04 0.06 0.06 -0.04 2.71 2.75 2bxxB1 ASP 122 HB3 0.01 0.05 0.25 -0.04 2.70 2.97 2bxxB1 THR 123 H -0.38 0.21 -0.03 -0.55 8.28 7.54 2bxxB1 THR 123 HA -1.45 0.14 0.18 -0.75 4.39 2.51 2bxxB1 THR 123 HB -0.53 -0.02 0.13 -0.04 4.32 3.87 2bxxB1 THR 123 HG23 -1.31 0.01 -0.05 -0.04 1.22 -0.16 2bxxB1 LYS 124 H -0.17 -0.06 -0.52 -0.55 8.42 7.11 2bxxB1 LYS 124 HA -0.04 0.13 0.71 -0.75 4.32 4.37 2bxxB1 LYS 124 HB2 -0.05 -0.05 0.00 -0.04 1.87 1.73 2bxxB1 LYS 124 HB3 -0.02 0.01 -0.00 -0.04 1.79 1.74 2bxxB1 LYS 124 HG2 -0.04 0.04 -0.00 -0.04 1.46 1.42 2bxxB1 LYS 124 HG3 -0.08 -0.06 -0.03 -0.04 1.46 1.25 2bxxB1 LYS 124 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.58 2bxxB1 LYS 124 HD3 -0.02 0.02 -0.00 -0.04 1.68 1.63 2bxxB1 LYS 124 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.92 2bxxB1 LYS 124 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 2bxxB1 SER 125 H -0.01 0.43 -0.02 -0.55 8.46 8.31 2bxxB1 SER 125 HA 0.06 0.01 0.39 -0.75 4.49 4.20 2bxxB1 SER 125 HB2 0.07 -0.08 0.02 -0.04 3.95 3.92 2bxxB1 SER 125 HB3 0.06 -0.09 0.10 -0.04 3.93 3.95 2bxxB1 ARG 126 H 0.06 0.16 0.15 -0.55 8.46 8.28 2bxxB1 ARG 126 HA 0.11 0.20 0.88 -0.75 4.34 4.78 2bxxB1 ARG 126 HB2 0.05 -0.03 0.09 -0.04 1.90 1.97 2bxxB1 ARG 126 HB3 0.07 -0.10 0.05 -0.04 1.80 1.78 2bxxB1 ARG 126 HG2 0.11 0.14 -0.47 -0.04 1.67 1.40 2bxxB1 ARG 126 HG3 0.08 -0.04 -0.05 -0.04 1.67 1.62 2bxxB1 ARG 126 HD2 0.13 -0.05 0.02 -0.04 3.22 3.28 2bxxB1 ARG 126 HD3 0.21 0.13 0.02 -0.04 3.22 3.53 2bxxB1 SER 127 H -0.04 0.23 0.18 -0.55 8.46 8.28 2bxxB1 SER 127 HA -0.08 0.12 0.59 -0.75 4.49 4.36 2bxxB1 SER 127 HB2 -0.25 0.07 0.13 -0.04 3.95 3.86 2bxxB1 SER 127 HB3 -0.26 0.02 0.14 -0.04 3.93 3.79 2bxxB1 ASN 128 H 0.00 0.07 -0.07 -0.55 8.53 7.98 2bxxB1 ASN 128 HA 0.03 0.00 0.28 -0.75 4.76 4.32 2bxxB1 ASN 128 HB2 -0.01 0.19 -0.20 -0.04 2.88 2.82 2bxxB1 ASN 128 HB3 0.01 -0.01 0.18 -0.04 2.79 2.93 2bxxB1 ASN 128 HD21 0.03 0.03 -0.02 -0.04 7.03 7.03 2bxxB1 ASN 128 HD22 0.04 -0.01 0.02 -0.04 7.74 7.75 2bxxB1 GLN 129 H -0.00 -0.01 -0.13 -0.55 8.47 7.78 2bxxB1 GLN 129 HA 0.02 0.21 0.73 -0.75 4.36 4.56 2bxxB1 GLN 129 HB2 -0.10 -0.03 -0.02 -0.04 2.15 1.97 2bxxB1 GLN 129 HB3 -0.19 0.02 0.05 -0.04 2.02 1.86 2bxxB1 GLN 129 HG2 -0.14 0.07 -0.10 -0.04 2.40 2.18 2bxxB1 GLN 129 HG3 -0.17 -0.04 -0.26 -0.04 2.39 1.87 2bxxB1 GLN 129 HE21 -0.24 0.23 0.12 -0.04 6.97 7.04 2bxxB1 GLN 129 HE22 -0.18 -0.03 0.05 -0.04 7.69 7.49 2bxxB1 GLY 130 H 0.13 -0.10 -0.04 -0.55 8.43 7.88 2bxxB1 GLY 130 HA2 0.14 -0.02 0.30 -0.51 4.01 3.92 2bxxB1 GLY 130 HA3 0.13 0.07 0.32 -0.51 4.01 4.03 2bxxB1 THR 131 H 0.03 0.10 0.20 -0.55 8.28 8.06 2bxxB1 THR 131 HA -0.29 0.19 0.99 -0.75 4.39 4.53 2bxxB1 THR 131 HB -0.20 0.27 0.21 -0.04 4.32 4.56 2bxxB1 THR 131 HG23 0.09 -0.05 -0.07 -0.04 1.22 1.15 2bxxB1 ARG 132 H -0.78 0.62 0.14 -0.55 8.46 7.89 2bxxB1 ARG 132 HA -1.45 0.08 0.59 -0.75 4.34 2.80 2bxxB1 ARG 132 HB2 -1.92 -0.08 -0.16 -0.04 1.90 -0.30 2bxxB1 ARG 132 HB3 -0.70 0.08 -0.26 -0.04 1.80 0.88 2bxxB1 ARG 132 HG2 -0.35 -0.03 -0.50 -0.04 1.67 0.75 2bxxB1 ARG 132 HG3 -0.82 -0.07 -0.13 -0.04 1.67 0.61 2bxxB1 ARG 132 HD2 -0.09 0.09 -0.69 -0.04 3.22 2.48 2bxxB1 ARG 132 HD3 -0.32 -0.01 -0.16 -0.04 3.22 2.69 2bxxB1 ASP 133 H -0.17 0.15 0.13 -0.55 8.40 7.97 2bxxB1 ASP 133 HA -0.12 0.28 0.84 -0.75 4.63 4.88 2bxxB1 ASP 133 HB2 -0.02 0.06 0.09 -0.04 2.71 2.81 2bxxB1 ASP 133 HB3 0.06 -0.05 0.23 -0.04 2.70 2.90 2bxxB1 PRO 134 HA -0.05 0.33 0.33 -0.51 4.44 4.53 2bxxB1 PRO 134 HB2 -0.04 0.00 -0.03 -0.04 2.28 2.17 2bxxB1 PRO 134 HB3 -0.07 0.04 0.08 -0.04 2.02 2.03 2bxxB1 PRO 134 HG2 -0.06 -0.05 0.05 -0.04 2.03 1.93 2bxxB1 PRO 134 HG3 -0.08 0.11 0.08 -0.04 2.03 2.11 2bxxB1 PRO 134 HD2 -0.09 0.06 0.27 -0.04 3.68 3.88 2bxxB1 PRO 134 HD3 -0.15 0.37 0.11 -0.04 3.65 3.94 2bxxB1 ASP 135 H -0.05 0.05 -0.39 -0.55 8.40 7.46 2bxxB1 ASP 135 HA -0.04 0.12 0.52 -0.75 4.63 4.48 2bxxB1 ASP 135 HB2 -0.04 -0.02 -0.03 -0.04 2.71 2.57 2bxxB1 ASP 135 HB3 -0.04 0.00 0.07 -0.04 2.70 2.69 2bxxB1 LYS 136 H -0.06 0.47 -0.23 -0.55 8.42 8.04 2bxxB1 LYS 136 HA -0.20 0.17 0.93 -0.75 4.32 4.47 2bxxB1 LYS 136 HB2 -0.17 0.02 0.14 -0.04 1.87 1.82 2bxxB1 LYS 136 HB3 -0.57 -0.03 0.02 -0.04 1.79 1.17 2bxxB1 LYS 136 HG2 -0.13 0.04 -0.10 -0.04 1.46 1.24 2bxxB1 LYS 136 HG3 -0.07 -0.11 -0.19 -0.04 1.46 1.04 2bxxB1 LYS 136 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 2bxxB1 LYS 136 HD3 -0.07 0.00 -0.00 -0.04 1.68 1.57 2bxxB1 LYS 136 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.89 2bxxB1 LYS 136 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2bxxB1 PHE 137 H 0.06 0.55 0.20 -0.55 8.34 8.59 2bxxB1 PHE 137 HA 0.08 0.14 0.94 -0.75 4.62 5.03 2bxxB1 PHE 137 HB2 -0.03 -0.07 -0.00 -0.04 3.15 3.01 2bxxB1 PHE 137 HB3 0.26 0.13 0.00 -0.04 3.06 3.41 2bxxB1 PHE 137 HD2 0.11 -0.03 0.04 -0.04 7.28 7.35 2bxxB1 PHE 137 HE2 0.13 -0.02 -0.00 -0.04 7.38 7.44 2bxxB1 PHE 137 HZ 0.12 -0.02 -0.01 -0.04 7.32 7.37 2bxxB1 ASP 138 H 0.21 0.09 0.11 -0.55 8.40 8.26 2bxxB1 ASP 138 HA 0.07 0.12 0.70 -0.75 4.63 4.77 2bxxB1 ASP 138 HB2 0.13 0.02 0.03 -0.04 2.71 2.85 2bxxB1 ASP 138 HB3 0.09 -0.00 0.09 -0.04 2.70 2.83 2bxxB1 GLN 139 H 0.06 0.04 0.09 -0.55 8.47 8.11 2bxxB1 GLN 139 HA -0.06 0.18 0.31 -0.75 4.36 4.04 2bxxB1 GLN 139 HB2 0.07 -0.00 -0.29 -0.04 2.15 1.89 2bxxB1 GLN 139 HB3 0.04 0.00 -0.03 -0.04 2.02 1.99 2bxxB1 GLN 139 HG2 0.09 -0.06 0.03 -0.04 2.40 2.42 2bxxB1 GLN 139 HG3 0.12 0.02 -0.24 -0.04 2.39 2.25 2bxxB1 GLN 139 HE21 0.11 -0.02 0.01 -0.04 6.97 7.03 2bxxB1 GLN 139 HE22 0.10 0.00 -0.02 -0.04 7.69 7.73 2bxxB1 TYR 140 H -0.11 0.79 0.43 -0.55 8.29 8.84 2bxxB1 TYR 140 HA 0.04 0.14 0.67 -0.75 4.56 4.66 2bxxB1 TYR 140 HB2 -0.27 -0.10 0.03 -0.04 3.06 2.67 2bxxB1 TYR 140 HB3 0.05 0.05 0.05 -0.04 2.98 3.09 2bxxB1 TYR 140 HD2 -0.49 0.01 -0.09 -0.04 7.15 6.54 2bxxB1 TYR 140 HE2 -0.39 -0.04 -0.02 -0.04 6.85 6.37 2bxxB1 PRO 141 HA 0.16 0.03 0.63 -0.51 4.44 4.75 2bxxB1 PRO 141 HB2 0.07 0.01 -0.13 -0.04 2.28 2.19 2bxxB1 PRO 141 HB3 0.02 0.07 -0.03 -0.04 2.02 2.04 2bxxB1 PRO 141 HG2 0.05 -0.07 0.01 -0.04 2.03 1.98 2bxxB1 PRO 141 HG3 0.02 0.13 -0.12 -0.04 2.03 2.02 2bxxB1 PRO 141 HD2 0.11 0.03 0.23 -0.04 3.68 4.01 2bxxB1 PRO 141 HD3 0.11 0.24 0.15 -0.04 3.65 4.11 2bxxB1 LEU 142 H 0.14 0.16 0.14 -0.55 8.37 8.26 2bxxB1 LEU 142 HA -0.27 0.11 0.74 -0.75 4.35 4.18 2bxxB1 LEU 142 HB2 -0.65 0.02 0.08 -0.04 1.64 1.05 2bxxB1 LEU 142 HB3 -0.84 -0.05 -0.16 -0.04 1.64 0.55 2bxxB1 LEU 142 HG -0.05 0.03 -0.07 -0.04 1.64 1.51 2bxxB1 LEU 142 HD13 -0.23 0.02 -0.22 -0.04 0.93 0.45 2bxxB1 LEU 142 HD23 -0.48 -0.01 -0.07 -0.04 0.89 0.30 2bxxB1 ARG 143 H -0.40 0.28 0.20 -0.55 8.46 7.98 2bxxB1 ARG 143 HA 0.14 0.19 0.61 -0.75 4.34 4.53 2bxxB1 ARG 143 HB2 -0.07 -0.04 0.02 -0.04 1.90 1.77 2bxxB1 ARG 143 HB3 0.04 -0.03 -0.02 -0.04 1.80 1.75 2bxxB1 ARG 143 HG2 0.05 0.03 -0.60 -0.04 1.67 1.11 2bxxB1 ARG 143 HG3 0.04 -0.03 -0.12 -0.04 1.67 1.52 2bxxB1 ARG 143 HD2 0.14 -0.06 -0.01 -0.04 3.22 3.25 2bxxB1 ARG 143 HD3 0.25 0.20 0.08 -0.04 3.22 3.71 2bxxB1 PHE 144 H 0.26 0.34 -0.05 -0.55 8.34 8.33 2bxxB1 PHE 144 HA -0.04 0.12 0.72 -0.75 4.62 4.66 2bxxB1 PHE 144 HB2 0.09 0.29 -0.13 -0.04 3.15 3.36 2bxxB1 PHE 144 HB3 0.01 -0.20 -0.36 -0.04 3.06 2.47 2bxxB1 PHE 144 HD2 -0.08 -0.01 -0.29 -0.04 7.28 6.86 2bxxB1 PHE 144 HE2 -0.75 0.14 -0.34 -0.04 7.38 6.39 2bxxB1 PHE 144 HZ -0.18 0.07 -0.18 -0.04 7.32 6.99 2bxxB1 SER 145 H 0.04 0.19 -0.01 -0.55 8.46 8.14 2bxxB1 SER 145 HA 0.09 0.15 0.42 -0.75 4.49 4.39 2bxxB1 SER 145 HB2 0.03 -0.01 0.06 -0.04 3.95 3.98 2bxxB1 SER 145 HB3 0.04 0.06 0.04 -0.04 3.93 4.02 2bxxB1 ASP 146 H 0.10 0.00 -0.24 -0.55 8.40 7.71 2bxxB1 ASP 146 HA 0.06 0.26 0.67 -0.75 4.63 4.86 2bxxB1 ASP 146 HB2 0.05 0.05 0.18 -0.04 2.71 2.94 2bxxB1 ASP 146 HB3 0.04 0.05 0.03 -0.04 2.70 2.79 2bxxB1 GLY 147 H 0.14 0.39 -0.59 -0.55 8.43 7.82 2bxxB1 GLY 147 HA2 0.06 0.11 0.21 -0.51 4.01 3.89 2bxxB1 GLY 147 HA3 0.05 -0.07 0.65 -0.51 4.01 4.13 2bxxB1 GLY 148 H -0.03 -0.09 0.05 -0.55 8.43 7.82 2bxxB1 GLY 148 HA2 -1.05 -0.01 0.21 -0.51 4.01 2.66 2bxxB1 GLY 148 HA3 -0.14 0.30 0.73 -0.51 4.01 4.39 2bxxB1 PRO 149 HA -0.89 0.25 0.61 -0.51 4.44 3.90 2bxxB1 PRO 149 HB2 -0.50 0.10 -0.05 -0.04 2.28 1.79 2bxxB1 PRO 149 HB3 -1.30 -0.01 -0.02 -0.04 2.02 0.65 2bxxB1 PRO 149 HG2 0.08 0.12 -0.08 -0.04 2.03 2.11 2bxxB1 PRO 149 HG3 -0.48 0.03 -0.07 -0.04 2.03 1.47 2bxxB1 PRO 149 HD2 -0.35 0.12 0.12 -0.04 3.68 3.53 2bxxB1 PRO 149 HD3 -1.29 0.08 0.03 -0.04 3.65 2.42 2bxxB1 ASP 150 H -0.41 0.38 0.31 -0.55 8.40 8.13 2bxxB1 ASP 150 HA -0.10 0.09 0.43 -0.75 4.63 4.29 2bxxB1 ASP 150 HB2 -0.08 -0.05 0.14 -0.04 2.71 2.68 2bxxB1 ASP 150 HB3 -0.15 0.07 0.13 -0.04 2.70 2.71 2bxxB1 GLY 151 H -0.05 0.12 0.15 -0.55 8.43 8.10 2bxxB1 GLY 151 HA2 -0.02 0.20 0.29 -0.51 4.01 3.97 2bxxB1 GLY 151 HA3 -0.04 0.01 0.35 -0.51 4.01 3.81 2bxxB1 ASN 152 H -0.04 0.00 -0.55 -0.55 8.53 7.39 2bxxB1 ASN 152 HA -0.18 0.09 0.64 -0.75 4.76 4.56 2bxxB1 ASN 152 HB2 -0.11 -0.01 -0.03 -0.04 2.88 2.70 2bxxB1 ASN 152 HB3 -0.51 -0.01 0.05 -0.04 2.79 2.28 2bxxB1 ASN 152 HD21 -0.06 -0.00 0.00 -0.04 7.03 6.93 2bxxB1 ASN 152 HD22 -0.04 0.05 -0.03 -0.04 7.74 7.67 2bxxB1 PHE 153 H 0.06 0.47 -0.14 -0.55 8.34 8.18 2bxxB1 PHE 153 HA -0.02 0.29 0.98 -0.75 4.62 5.11 2bxxB1 PHE 153 HB2 -0.19 0.03 -0.06 -0.04 3.15 2.88 2bxxB1 PHE 153 HB3 -0.06 -0.02 -0.09 -0.04 3.06 2.85 2bxxB1 PHE 153 HD2 -0.16 -0.04 -0.44 -0.04 7.28 6.61 2bxxB1 PHE 153 HE2 -0.05 0.04 -0.28 -0.04 7.38 7.05 2bxxB1 PHE 153 HZ -0.16 0.14 -0.17 -0.04 7.32 7.08 2bxxB1 ARG 154 H 0.24 0.67 0.33 -0.55 8.46 9.15 2bxxB1 ARG 154 HA 0.12 0.12 0.64 -0.75 4.34 4.47 2bxxB1 ARG 154 HB2 -0.03 -0.02 0.08 -0.04 1.90 1.90 2bxxB1 ARG 154 HB3 -0.00 0.06 -0.15 -0.04 1.80 1.66 2bxxB1 ARG 154 HG2 0.07 0.16 -0.10 -0.04 1.67 1.75 2bxxB1 ARG 154 HG3 0.09 -0.06 -0.26 -0.04 1.67 1.39 2bxxB1 ARG 154 HD2 -0.01 -0.04 -0.09 -0.04 3.22 3.05 2bxxB1 ARG 154 HD3 -0.02 0.00 -0.12 -0.04 3.22 3.05 2bxxB1 TRP 155 H -0.17 0.28 0.19 -0.55 7.97 7.72 2bxxB1 TRP 155 HA 0.08 0.09 0.40 -0.75 4.62 4.44 2bxxB1 TRP 155 HB2 0.11 0.09 0.23 -0.04 3.23 3.61 2bxxB1 TRP 155 HB3 0.11 0.02 0.19 -0.04 3.23 3.51 2bxxB1 TRP 155 HD1 0.10 0.11 -0.03 -0.04 7.22 7.37 2bxxB1 TRP 155 HE1 0.10 0.27 0.06 -0.04 10.20 10.59 2bxxB1 TRP 155 HE3 0.07 -0.08 -0.42 -0.04 7.59 7.11 2bxxB1 TRP 155 HZ2 0.25 -0.03 -0.07 -0.04 7.44 7.54 2bxxB1 TRP 155 HZ3 -0.03 0.09 -0.12 -0.04 7.13 7.03 2bxxB1 TRP 155 HH2 0.15 0.01 -0.02 -0.04 7.19 7.29 2bxxB1 ASP 156 H 0.28 0.15 0.13 -0.55 8.40 8.41 2bxxB1 ASP 156 HA 0.08 0.04 0.46 -0.75 4.63 4.45 2bxxB1 ASP 156 HB2 0.16 -0.00 0.03 -0.04 2.71 2.86 2bxxB1 ASP 156 HB3 0.12 0.08 0.03 -0.04 2.70 2.89 2bxxB1 PHE 157 H 0.18 0.08 0.18 -0.55 8.34 8.23 2bxxB1 PHE 157 HA 0.03 0.10 0.65 -0.75 4.62 4.65 2bxxB1 PHE 157 HB2 -0.04 0.02 0.11 -0.04 3.15 3.19 2bxxB1 PHE 157 HB3 0.00 -0.03 0.15 -0.04 3.06 3.14 2bxxB1 PHE 157 HD2 0.01 0.01 -0.09 -0.04 7.28 7.17 2bxxB1 PHE 157 HE2 0.03 -0.02 -0.08 -0.04 7.38 7.27 2bxxB1 PHE 157 HZ 0.03 -0.06 -0.07 -0.04 7.32 7.18 2bxxB1 ILE 158 H -0.39 0.27 0.19 -0.55 8.25 7.77 2bxxB1 ILE 158 HA -0.24 0.16 0.64 -0.75 4.18 3.98 2bxxB1 ILE 158 HB -0.03 -0.09 0.08 -0.04 1.89 1.80 2bxxB1 ILE 158 HG12 0.03 0.04 -0.05 -0.04 1.49 1.48 2bxxB1 ILE 158 HG13 0.07 0.01 -0.43 -0.04 1.21 0.81 2bxxB1 ILE 158 HG23 -0.01 0.07 -0.07 -0.04 0.93 0.88 2bxxB1 ILE 158 HD13 0.11 -0.01 -0.10 -0.04 0.88 0.84 2bxxB1 PRO 159 HA -0.29 0.04 0.53 -0.51 4.44 4.21 2bxxB1 PRO 159 HB2 0.04 -0.01 -0.03 -0.04 2.28 2.24 2bxxB1 PRO 159 HB3 0.16 0.01 0.07 -0.04 2.02 2.21 2bxxB1 PRO 159 HG2 0.01 0.06 0.05 -0.04 2.03 2.11 2bxxB1 PRO 159 HG3 0.08 0.03 0.05 -0.04 2.03 2.15 2bxxB1 PRO 159 HD2 -0.08 0.13 0.19 -0.04 3.68 3.88 2bxxB1 PRO 159 HD3 -0.10 0.13 0.08 -0.04 3.65 3.73 2bxxB1 LEU 160 H -0.00 0.09 0.08 -0.55 8.37 7.99 2bxxB1 LEU 160 HA -0.01 0.18 0.31 -0.75 4.35 4.07 2bxxB1 LEU 160 HB2 0.02 -0.02 0.08 -0.04 1.64 1.68 2bxxB1 LEU 160 HB3 -0.00 0.02 0.06 -0.04 1.64 1.68 2bxxB1 LEU 160 HG 0.02 -0.01 0.06 -0.04 1.64 1.67 2bxxB1 LEU 160 HD13 0.05 -0.01 0.01 -0.04 0.93 0.94 2bxxB1 LEU 160 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82