============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TYR 19 0.840 -43.284 -40.090 -18.857 -99.200 -91.000 TYR 22 0.840 -45.641 -35.005 -23.852 -99.200 -91.000 TYR 24 0.840 -51.239 -38.203 -14.479 -99.200 -91.000 PHE 25 1.000 -51.887 -32.391 -23.822 -99.200 -91.000 TYR 30 0.840 -57.682 -44.741 -23.733 -99.200 -91.000 PHE 31 1.000 -59.691 -41.835 -19.675 -99.200 -91.000 PHE 39 1.000 -63.744 -41.307 -16.877 -99.200 -91.000 TRP 42 1.040 -60.193 -35.959 -12.363 -99.200 -91.000 TRP6 42 1.020 -58.148 -37.089 -11.996 -99.200 -91.000 HIS 53 0.900 -47.275 -31.980 -8.034 -99.200 -91.000 PHE 57 1.000 -39.001 -31.765 -6.987 -99.200 -91.000 TYR 58 0.840 -37.203 -22.431 -12.707 -99.200 -91.000 TYR 60 0.840 -34.881 -27.032 -2.023 -99.200 -91.000 TYR 62 0.840 -32.379 -21.646 -11.236 -99.200 -91.000 TRP 80 1.040 -52.881 -46.805 -20.853 -99.200 -91.000 TRP6 80 1.020 -52.420 -44.628 -21.657 -99.200 -91.000 PHE 87 1.000 -58.594 -42.778 -13.960 -99.200 -91.000 TYR 91 0.840 -52.945 -47.072 -6.792 -99.200 -91.000 HIS 93 0.900 -45.892 -42.037 -14.047 -99.200 -91.000 PHE 96 1.000 -41.001 -44.109 -11.905 -99.200 -91.000 TYR 102 0.840 -42.404 -43.152 -0.280 -99.200 -91.000 TYR 114 0.840 -30.672 -32.223 9.567 -99.200 -91.000 PHE 119 1.000 -38.518 -28.998 -2.547 -99.200 -91.000 TRP 122 1.040 -46.354 -28.679 -0.731 -99.200 -91.000 TRP6 122 1.020 -46.805 -29.388 -2.943 -99.200 -91.000 PHE 123 1.000 -42.864 -31.638 -4.479 -99.200 -91.000 PHE 143 1.000 -70.308 -50.219 -7.914 -99.200 -91.000 PHE 152 1.000 -74.215 -40.197 -20.116 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x1701 MET 1 HA -0.06 0.17 0.27 -0.75 4.52 4.16 2x1701 MET 1 HB2 -0.02 -0.08 0.03 -0.04 2.15 2.04 2x1701 MET 1 HB3 -0.03 0.03 -0.01 -0.04 2.03 1.97 2x1701 MET 1 HG2 -0.03 0.07 0.03 -0.04 2.63 2.66 2x1701 MET 1 HG3 -0.02 -0.05 0.04 -0.04 2.56 2.48 2x1701 MET 1 HE3 -0.02 -0.01 0.01 -0.04 2.10 2.05 2x1701 LEU 2 H -0.07 0.19 0.08 -0.55 8.37 8.03 2x1701 LEU 2 HA -0.01 0.01 0.43 -0.75 4.35 4.02 2x1701 LEU 2 HB2 -0.06 0.00 0.04 -0.04 1.64 1.59 2x1701 LEU 2 HB3 -0.02 -0.11 0.03 -0.04 1.64 1.50 2x1701 LEU 2 HG -0.11 0.13 0.06 -0.04 1.64 1.68 2x1701 LEU 2 HD13 -0.12 -0.00 -0.02 -0.04 0.93 0.74 2x1701 LEU 2 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 2x1701 SER 3 H -0.00 0.07 0.21 -0.55 8.46 8.20 2x1701 SER 3 HA -0.01 0.22 0.67 -0.75 4.49 4.61 2x1701 SER 3 HB2 -0.01 -0.02 0.16 -0.04 3.95 4.04 2x1701 SER 3 HB3 -0.00 0.19 0.18 -0.04 3.93 4.25 2x1701 GLU 4 H -0.01 0.23 0.18 -0.55 8.60 8.46 2x1701 GLU 4 HA -0.02 0.12 0.34 -0.75 4.29 3.97 2x1701 GLU 4 HB2 -0.01 0.07 0.17 -0.04 2.09 2.28 2x1701 GLU 4 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.01 2x1701 GLU 4 HG2 -0.02 -0.03 -0.02 -0.04 2.34 2.24 2x1701 GLU 4 HG3 -0.02 0.05 0.06 -0.04 2.34 2.39 2x1701 ARG 5 H -0.01 0.07 -0.25 -0.55 8.46 7.73 2x1701 ARG 5 HA -0.01 0.13 0.48 -0.75 4.34 4.18 2x1701 ARG 5 HB2 -0.01 0.01 0.09 -0.04 1.90 1.95 2x1701 ARG 5 HB3 -0.00 0.01 0.01 -0.04 1.80 1.77 2x1701 ARG 5 HG2 -0.01 0.01 -0.05 -0.04 1.67 1.58 2x1701 ARG 5 HG3 -0.01 0.02 0.06 -0.04 1.67 1.69 2x1701 ARG 5 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 2x1701 ARG 5 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.19 2x1701 MET 6 H -0.00 0.14 -0.17 -0.55 8.47 7.89 2x1701 MET 6 HA 0.01 0.08 0.47 -0.75 4.52 4.33 2x1701 MET 6 HB2 0.02 0.00 0.11 -0.04 2.15 2.24 2x1701 MET 6 HB3 0.01 0.05 0.16 -0.04 2.03 2.21 2x1701 MET 6 HG2 0.06 -0.00 0.02 -0.04 2.63 2.66 2x1701 MET 6 HG3 0.06 0.02 -0.16 -0.04 2.56 2.45 2x1701 MET 6 HE3 0.03 0.01 -0.10 -0.04 2.10 2.00 2x1701 LEU 7 H -0.01 0.62 -0.09 -0.55 8.37 8.34 2x1701 LEU 7 HA -0.02 0.02 0.41 -0.75 4.35 4.00 2x1701 LEU 7 HB2 -0.05 0.03 -0.00 -0.04 1.64 1.58 2x1701 LEU 7 HB3 -0.04 0.09 0.04 -0.04 1.64 1.70 2x1701 LEU 7 HG -0.06 0.02 -0.12 -0.04 1.64 1.44 2x1701 LEU 7 HD13 -0.12 -0.02 0.05 -0.04 0.93 0.79 2x1701 LEU 7 HD23 -0.06 0.03 0.01 -0.04 0.89 0.82 2x1701 LYS 8 H -0.02 0.36 -0.32 -0.55 8.42 7.88 2x1701 LYS 8 HA -0.03 0.06 0.53 -0.75 4.32 4.12 2x1701 LYS 8 HB2 -0.02 0.11 0.16 -0.04 1.87 2.07 2x1701 LYS 8 HB3 -0.02 0.13 0.14 -0.04 1.79 2.00 2x1701 LYS 8 HG2 -0.02 -0.04 -0.08 -0.04 1.46 1.28 2x1701 LYS 8 HG3 -0.02 -0.01 0.06 -0.04 1.46 1.45 2x1701 LYS 8 HD2 -0.01 0.01 0.01 -0.04 1.69 1.65 2x1701 LYS 8 HD3 -0.01 0.00 0.00 -0.04 1.68 1.63 2x1701 LYS 8 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.93 2x1701 LYS 8 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2x1701 ALA 9 H -0.01 0.39 -0.15 -0.55 8.40 8.08 2x1701 ALA 9 HA -0.04 0.03 0.47 -0.75 4.34 4.05 2x1701 ALA 9 HB3 -0.01 0.03 0.14 -0.04 1.41 1.53 2x1701 LEU 10 H 0.01 0.51 -0.15 -0.55 8.37 8.19 2x1701 LEU 10 HA -0.02 0.06 0.64 -0.75 4.35 4.27 2x1701 LEU 10 HB2 0.05 0.10 0.13 -0.04 1.64 1.88 2x1701 LEU 10 HB3 0.19 -0.02 0.01 -0.04 1.64 1.77 2x1701 LEU 10 HG 0.13 0.05 0.02 -0.04 1.64 1.80 2x1701 LEU 10 HD13 0.17 -0.02 -0.09 -0.04 0.93 0.95 2x1701 LEU 10 HD23 0.40 -0.01 -0.00 -0.04 0.89 1.23 2x1701 ASN 11 H -0.04 0.50 -0.10 -0.55 8.53 8.35 2x1701 ASN 11 HA -0.04 0.01 0.57 -0.75 4.76 4.54 2x1701 ASN 11 HB2 -0.04 0.10 0.28 -0.04 2.88 3.19 2x1701 ASN 11 HB3 -0.03 0.04 0.10 -0.04 2.79 2.86 2x1701 ASN 11 HD21 -0.08 0.21 0.12 -0.04 7.03 7.24 2x1701 ASN 11 HD22 -0.05 0.07 -0.04 -0.04 7.74 7.69 2x1701 ASP 12 H -0.07 0.51 -0.16 -0.55 8.40 8.13 2x1701 ASP 12 HA -0.05 0.05 0.54 -0.75 4.63 4.42 2x1701 ASP 12 HB2 -0.07 0.08 0.16 -0.04 2.71 2.85 2x1701 ASP 12 HB3 -0.05 -0.04 0.02 -0.04 2.70 2.59 2x1701 GLN 13 H -0.22 0.37 -0.24 -0.55 8.47 7.83 2x1701 GLN 13 HA -0.23 0.03 0.54 -0.75 4.36 3.95 2x1701 GLN 13 HB2 -0.31 0.11 0.15 -0.04 2.15 2.05 2x1701 GLN 13 HB3 -0.84 0.10 0.14 -0.04 2.02 1.38 2x1701 GLN 13 HG2 -0.42 0.01 -0.01 -0.04 2.40 1.93 2x1701 GLN 13 HG3 -0.88 -0.03 -0.10 -0.04 2.39 1.33 2x1701 GLN 13 HE21 -0.12 0.01 -0.00 -0.04 6.97 6.81 2x1701 GLN 13 HE22 -0.12 -0.02 -0.01 -0.04 7.69 7.49 2x1701 LEU 14 H -0.33 0.48 -0.19 -0.55 8.37 7.78 2x1701 LEU 14 HA -0.14 0.00 0.53 -0.75 4.35 3.98 2x1701 LEU 14 HB2 -0.07 0.15 0.19 -0.04 1.64 1.87 2x1701 LEU 14 HB3 -0.02 0.16 0.12 -0.04 1.64 1.85 2x1701 LEU 14 HG 0.19 0.04 0.17 -0.04 1.64 2.00 2x1701 LEU 14 HD13 0.18 -0.02 -0.09 -0.04 0.93 0.96 2x1701 LEU 14 HD23 0.11 -0.02 -0.10 -0.04 0.89 0.85 2x1701 ASN 15 H -0.06 0.40 -0.28 -0.55 8.53 8.04 2x1701 ASN 15 HA 0.04 0.04 0.53 -0.75 4.76 4.61 2x1701 ASN 15 HB2 -0.00 0.01 0.17 -0.04 2.88 3.01 2x1701 ASN 15 HB3 -0.01 0.19 0.17 -0.04 2.79 3.11 2x1701 ASN 15 HD21 0.03 0.34 -0.28 -0.04 7.03 7.07 2x1701 ASN 15 HD22 0.02 -0.06 -0.06 -0.04 7.74 7.61 2x1701 ARG 16 H -0.04 0.35 -0.18 -0.55 8.46 8.04 2x1701 ARG 16 HA 0.17 0.04 0.50 -0.75 4.34 4.30 2x1701 ARG 16 HB2 -0.08 0.10 0.23 -0.04 1.90 2.11 2x1701 ARG 16 HB3 0.05 -0.06 0.03 -0.04 1.80 1.78 2x1701 ARG 16 HG2 0.12 -0.04 0.04 -0.04 1.67 1.75 2x1701 ARG 16 HG3 -0.02 0.25 0.07 -0.04 1.67 1.93 2x1701 ARG 16 HD2 -0.19 -0.02 -0.00 -0.04 3.22 2.97 2x1701 ARG 16 HD3 -0.24 -0.02 -0.01 -0.04 3.22 2.91 2x1701 GLU 17 H 0.02 0.59 -0.12 -0.55 8.60 8.55 2x1701 GLU 17 HA 0.19 0.01 0.54 -0.75 4.29 4.28 2x1701 GLU 17 HB2 0.15 0.10 0.11 -0.04 2.09 2.41 2x1701 GLU 17 HB3 0.27 0.06 0.07 -0.04 1.99 2.36 2x1701 GLU 17 HG2 -0.01 0.17 0.05 -0.04 2.34 2.51 2x1701 GLU 17 HG3 0.27 -0.01 -0.14 -0.04 2.34 2.42 2x1701 LEU 18 H 0.10 0.40 -0.23 -0.55 8.37 8.10 2x1701 LEU 18 HA 0.09 0.03 0.52 -0.75 4.35 4.24 2x1701 LEU 18 HB2 0.08 0.12 0.19 -0.04 1.64 1.99 2x1701 LEU 18 HB3 0.05 -0.03 0.00 -0.04 1.64 1.62 2x1701 LEU 18 HG 0.08 0.03 0.08 -0.04 1.64 1.79 2x1701 LEU 18 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 2x1701 LEU 18 HD23 0.03 -0.02 0.03 -0.04 0.89 0.90 2x1701 TYR 19 H 0.24 0.55 -0.13 -0.55 8.29 8.40 2x1701 TYR 19 HA 0.13 0.07 0.59 -0.75 4.56 4.59 2x1701 TYR 19 HB2 0.09 0.05 0.13 -0.04 3.06 3.29 2x1701 TYR 19 HB3 0.13 0.08 0.17 -0.04 2.98 3.32 2x1701 TYR 19 HD2 0.19 0.06 -0.07 -0.04 7.15 7.28 2x1701 TYR 19 HE2 0.01 0.06 -0.19 -0.04 6.85 6.69 2x1701 SER 20 H 0.23 0.53 -0.18 -0.55 8.46 8.49 2x1701 SER 20 HA -0.19 -0.00 0.48 -0.75 4.49 4.01 2x1701 SER 20 HB2 0.20 0.16 0.22 -0.04 3.95 4.49 2x1701 SER 20 HB3 0.19 -0.06 0.02 -0.04 3.93 4.04 2x1701 ALA 21 H 0.10 0.44 -0.29 -0.55 8.40 8.10 2x1701 ALA 21 HA 0.17 -0.02 0.58 -0.75 4.34 4.31 2x1701 ALA 21 HB3 0.08 0.05 0.10 -0.04 1.41 1.60 2x1701 TYR 22 H 0.10 0.35 -0.29 -0.55 8.29 7.91 2x1701 TYR 22 HA 0.11 0.02 0.48 -0.75 4.56 4.41 2x1701 TYR 22 HB2 0.01 0.12 0.18 -0.04 3.06 3.33 2x1701 TYR 22 HB3 -0.15 0.10 0.10 -0.04 2.98 2.99 2x1701 TYR 22 HD2 0.12 0.06 0.00 -0.04 7.15 7.30 2x1701 TYR 22 HE2 0.16 -0.00 -0.02 -0.04 6.85 6.94 2x1701 LEU 23 H -0.38 0.68 -0.02 -0.55 8.37 8.10 2x1701 LEU 23 HA -0.26 0.06 0.52 -0.75 4.35 3.93 2x1701 LEU 23 HB2 -0.89 0.05 0.11 -0.04 1.64 0.86 2x1701 LEU 23 HB3 -0.74 0.08 0.18 -0.04 1.64 1.12 2x1701 LEU 23 HG -0.36 -0.04 -0.21 -0.04 1.64 0.99 2x1701 LEU 23 HD13 0.08 -0.00 0.03 -0.04 0.93 0.99 2x1701 LEU 23 HD23 -0.72 -0.00 -0.02 -0.04 0.89 0.10 2x1701 TYR 24 H -0.19 0.54 -0.14 -0.55 8.29 7.95 2x1701 TYR 24 HA -0.01 0.00 0.53 -0.75 4.56 4.33 2x1701 TYR 24 HB2 0.06 0.10 0.13 -0.04 3.06 3.31 2x1701 TYR 24 HB3 0.08 0.05 0.10 -0.04 2.98 3.18 2x1701 TYR 24 HD2 0.01 -0.02 -0.08 -0.04 7.15 7.01 2x1701 TYR 24 HE2 0.07 -0.05 -0.02 -0.04 6.85 6.80 2x1701 PHE 25 H 0.24 0.42 -0.26 -0.55 8.34 8.19 2x1701 PHE 25 HA 0.08 0.02 0.57 -0.75 4.62 4.54 2x1701 PHE 25 HB2 0.09 0.11 0.17 -0.04 3.15 3.47 2x1701 PHE 25 HB3 -0.02 0.14 0.14 -0.04 3.06 3.28 2x1701 PHE 25 HD2 0.07 0.01 0.04 -0.04 7.28 7.36 2x1701 PHE 25 HE2 0.08 -0.01 -0.00 -0.04 7.38 7.41 2x1701 PHE 25 HZ 0.06 -0.01 -0.00 -0.04 7.32 7.33 2x1701 ALA 26 H -0.03 0.44 -0.25 -0.55 8.40 8.02 2x1701 ALA 26 HA -0.17 0.02 0.60 -0.75 4.34 4.04 2x1701 ALA 26 HB3 -0.06 0.09 0.13 -0.04 1.41 1.53 2x1701 MET 27 H 0.07 0.45 -0.12 -0.55 8.47 8.33 2x1701 MET 27 HA -0.00 0.04 0.51 -0.75 4.52 4.31 2x1701 MET 27 HB2 0.11 0.08 0.18 -0.04 2.15 2.48 2x1701 MET 27 HB3 0.01 -0.08 -0.01 -0.04 2.03 1.91 2x1701 MET 27 HG2 -1.32 -0.06 -0.02 -0.04 2.63 1.19 2x1701 MET 27 HG3 -0.23 0.26 0.02 -0.04 2.56 2.57 2x1701 MET 27 HE3 -0.38 -0.01 -0.09 -0.04 2.10 1.58 2x1701 ALA 28 H 0.15 0.52 -0.26 -0.55 8.40 8.26 2x1701 ALA 28 HA 0.29 -0.03 0.51 -0.75 4.34 4.36 2x1701 ALA 28 HB3 0.17 0.05 0.10 -0.04 1.41 1.69 2x1701 ALA 29 H -0.06 0.43 -0.30 -0.55 8.40 7.92 2x1701 ALA 29 HA -0.04 -0.00 0.47 -0.75 4.34 4.02 2x1701 ALA 29 HB3 -0.14 0.07 0.13 -0.04 1.41 1.43 2x1701 TYR 30 H 0.18 0.45 -0.19 -0.55 8.29 8.18 2x1701 TYR 30 HA -0.00 0.04 0.48 -0.75 4.56 4.32 2x1701 TYR 30 HB2 0.20 0.22 0.17 -0.04 3.06 3.60 2x1701 TYR 30 HB3 -0.05 0.08 0.19 -0.04 2.98 3.16 2x1701 TYR 30 HD2 -0.49 0.07 0.01 -0.04 7.15 6.70 2x1701 TYR 30 HE2 -0.28 0.00 -0.10 -0.04 6.85 6.43 2x1701 PHE 31 H 0.12 0.57 -0.17 -0.55 8.34 8.30 2x1701 PHE 31 HA -0.32 0.01 0.53 -0.75 4.62 4.09 2x1701 PHE 31 HB2 0.08 0.14 0.06 -0.04 3.15 3.39 2x1701 PHE 31 HB3 0.07 -0.01 0.01 -0.04 3.06 3.08 2x1701 PHE 31 HD2 -0.09 0.06 -0.07 -0.04 7.28 7.14 2x1701 PHE 31 HE2 -0.20 -0.05 -0.02 -0.04 7.38 7.07 2x1701 PHE 31 HZ 0.32 0.04 0.03 -0.04 7.32 7.66 2x1701 GLU 32 H 0.10 0.50 -0.24 -0.55 8.60 8.42 2x1701 GLU 32 HA 0.07 -0.03 0.37 -0.75 4.29 3.95 2x1701 GLU 32 HB2 0.07 0.18 0.14 -0.04 2.09 2.44 2x1701 GLU 32 HB3 0.03 0.11 0.09 -0.04 1.99 2.18 2x1701 GLU 32 HG2 0.04 0.00 -0.03 -0.04 2.34 2.31 2x1701 GLU 32 HG3 0.04 -0.04 -0.01 -0.04 2.34 2.29 2x1701 ASP 33 H -0.03 0.45 -0.21 -0.55 8.40 8.06 2x1701 ASP 33 HA -0.01 0.04 0.46 -0.75 4.63 4.37 2x1701 ASP 33 HB2 -0.01 0.06 0.13 -0.04 2.71 2.86 2x1701 ASP 33 HB3 -0.08 0.15 0.14 -0.04 2.70 2.87 2x1701 LEU 34 H -0.15 0.29 -0.25 -0.55 8.37 7.71 2x1701 LEU 34 HA -0.07 0.09 0.54 -0.75 4.35 4.16 2x1701 LEU 34 HB2 -0.16 0.04 0.12 -0.04 1.64 1.61 2x1701 LEU 34 HB3 -0.09 -0.05 0.14 -0.04 1.64 1.59 2x1701 LEU 34 HG -0.39 0.09 0.05 -0.04 1.64 1.35 2x1701 LEU 34 HD13 -0.53 -0.02 -0.01 -0.04 0.93 0.33 2x1701 LEU 34 HD23 -0.08 -0.00 0.04 -0.04 0.89 0.80 2x1701 GLY 35 H -0.00 0.31 -0.84 -0.55 8.43 7.35 2x1701 GLY 35 HA2 0.03 0.09 0.26 -0.51 4.01 3.88 2x1701 GLY 35 HA3 0.03 0.05 0.48 -0.51 4.01 4.06 2x1701 LEU 36 H 0.05 0.55 -0.12 -0.55 8.37 8.31 2x1701 LEU 36 HA 0.08 0.11 0.84 -0.75 4.35 4.63 2x1701 LEU 36 HB2 0.13 0.10 0.21 -0.04 1.64 2.04 2x1701 LEU 36 HB3 0.14 -0.19 0.10 -0.04 1.64 1.65 2x1701 LEU 36 HG 0.00 0.14 -0.22 -0.04 1.64 1.52 2x1701 LEU 36 HD13 -0.19 -0.01 0.03 -0.04 0.93 0.72 2x1701 LEU 36 HD23 0.03 0.01 -0.02 -0.04 0.89 0.86 2x1701 GLU 37 H 0.06 0.32 0.05 -0.55 8.60 8.49 2x1701 GLU 37 HA 0.08 0.10 0.36 -0.75 4.29 4.08 2x1701 GLU 37 HB2 0.03 0.02 0.10 -0.04 2.09 2.20 2x1701 GLU 37 HB3 0.04 0.04 0.01 -0.04 1.99 2.04 2x1701 GLU 37 HG2 0.05 0.00 -0.02 -0.04 2.34 2.34 2x1701 GLU 37 HG3 0.05 0.07 -0.04 -0.04 2.34 2.37 2x1701 GLY 38 H 0.05 0.09 -0.05 -0.55 8.43 7.97 2x1701 GLY 38 HA2 -0.00 0.14 0.40 -0.51 4.01 4.04 2x1701 GLY 38 HA3 -0.06 0.38 0.34 -0.51 4.01 4.16 2x1701 PHE 39 H 0.21 0.07 -0.19 -0.55 8.34 7.88 2x1701 PHE 39 HA -0.23 0.08 0.44 -0.75 4.62 4.16 2x1701 PHE 39 HB2 -0.40 0.08 0.07 -0.04 3.15 2.86 2x1701 PHE 39 HB3 -1.58 0.02 -0.05 -0.04 3.06 1.41 2x1701 PHE 39 HD2 -0.43 -0.04 0.01 -0.04 7.28 6.78 2x1701 PHE 39 HE2 -0.32 0.05 -0.06 -0.04 7.38 7.00 2x1701 PHE 39 HZ -0.22 -0.00 -0.07 -0.04 7.32 6.99 2x1701 ALA 40 H 0.15 0.34 -0.31 -0.55 8.40 8.04 2x1701 ALA 40 HA 0.25 0.00 0.47 -0.75 4.34 4.31 2x1701 ALA 40 HB3 0.15 0.02 0.05 -0.04 1.41 1.59 2x1701 ASN 41 H 0.10 0.69 -0.02 -0.55 8.53 8.75 2x1701 ASN 41 HA 0.09 -0.05 0.52 -0.75 4.76 4.57 2x1701 ASN 41 HB2 0.06 0.12 0.24 -0.04 2.88 3.26 2x1701 ASN 41 HB3 0.04 0.08 0.16 -0.04 2.79 3.03 2x1701 ASN 41 HD21 0.03 -0.08 0.01 -0.04 7.03 6.95 2x1701 ASN 41 HD22 0.03 0.06 0.01 -0.04 7.74 7.80 2x1701 TRP 42 H 0.22 0.49 -0.18 -0.55 7.97 7.95 2x1701 TRP 42 HA -0.06 0.05 0.41 -0.75 4.62 4.28 2x1701 TRP 42 HB2 -0.15 0.28 0.20 -0.04 3.23 3.52 2x1701 TRP 42 HB3 -0.10 0.06 0.13 -0.04 3.23 3.27 2x1701 TRP 42 HD1 -0.13 0.11 0.12 -0.04 7.22 7.28 2x1701 TRP 42 HE1 -0.08 -0.01 -0.01 -0.04 10.20 10.06 2x1701 TRP 42 HE3 -0.08 0.08 -0.41 -0.04 7.59 7.13 2x1701 TRP 42 HZ2 -0.01 -0.00 -0.09 -0.04 7.44 7.30 2x1701 TRP 42 HZ3 -0.26 -0.02 -0.06 -0.04 7.13 6.74 2x1701 TRP 42 HH2 -0.03 -0.03 -0.09 -0.04 7.19 7.00 2x1701 MET 43 H 0.31 0.49 -0.24 -0.55 8.47 8.47 2x1701 MET 43 HA 0.20 -0.03 0.45 -0.75 4.52 4.39 2x1701 MET 43 HB2 0.27 0.13 0.18 -0.04 2.15 2.69 2x1701 MET 43 HB3 0.25 0.18 0.07 -0.04 2.03 2.49 2x1701 MET 43 HG2 0.30 0.12 0.02 -0.04 2.63 3.03 2x1701 MET 43 HG3 0.37 -0.05 -0.17 -0.04 2.56 2.67 2x1701 MET 43 HE3 -0.42 -0.01 -0.05 -0.04 2.10 1.58 2x1701 LYS 44 H 0.13 0.53 -0.11 -0.55 8.42 8.42 2x1701 LYS 44 HA 0.17 0.03 0.54 -0.75 4.32 4.30 2x1701 LYS 44 HB2 0.08 0.17 0.22 -0.04 1.87 2.29 2x1701 LYS 44 HB3 0.08 -0.10 0.06 -0.04 1.79 1.80 2x1701 LYS 44 HG2 0.34 -0.05 0.06 -0.04 1.46 1.76 2x1701 LYS 44 HG3 0.20 0.22 0.10 -0.04 1.46 1.93 2x1701 LYS 44 HD2 0.11 0.01 0.02 -0.04 1.69 1.80 2x1701 LYS 44 HD3 0.16 -0.05 0.01 -0.04 1.68 1.77 2x1701 LYS 44 HE2 0.18 -0.02 -0.06 -0.04 2.99 3.05 2x1701 LYS 44 HE3 0.14 0.01 -0.20 -0.04 2.99 2.89 2x1701 ALA 45 H -0.06 0.67 -0.17 -0.55 8.40 8.29 2x1701 ALA 45 HA -0.10 -0.10 0.45 -0.75 4.34 3.83 2x1701 ALA 45 HB3 -0.23 0.04 -0.19 -0.04 1.41 0.99 2x1701 GLN 46 H -0.34 0.56 -0.18 -0.55 8.47 7.96 2x1701 GLN 46 HA -0.38 0.01 0.51 -0.75 4.36 3.75 2x1701 GLN 46 HB2 -1.00 0.09 0.10 -0.04 2.15 1.30 2x1701 GLN 46 HB3 -0.38 0.11 0.15 -0.04 2.02 1.85 2x1701 GLN 46 HG2 -0.73 -0.01 -0.02 -0.04 2.40 1.60 2x1701 GLN 46 HG3 -0.61 -0.02 -0.14 -0.04 2.39 1.57 2x1701 GLN 46 HE21 -0.05 -0.02 0.00 -0.04 6.97 6.86 2x1701 GLN 46 HE22 -0.06 -0.03 -0.00 -0.04 7.69 7.56 2x1701 ALA 47 H -0.02 0.54 -0.24 -0.55 8.40 8.13 2x1701 ALA 47 HA 0.18 -0.01 0.50 -0.75 4.34 4.26 2x1701 ALA 47 HB3 0.13 0.05 0.15 -0.04 1.41 1.70 2x1701 GLU 48 H -0.05 0.46 -0.24 -0.55 8.60 8.22 2x1701 GLU 48 HA -0.04 0.02 0.50 -0.75 4.29 4.02 2x1701 GLU 48 HB2 -0.07 0.21 0.20 -0.04 2.09 2.39 2x1701 GLU 48 HB3 -0.05 -0.05 0.04 -0.04 1.99 1.88 2x1701 GLU 48 HG2 -0.05 -0.02 0.08 -0.04 2.34 2.31 2x1701 GLU 48 HG3 -0.05 0.23 0.12 -0.04 2.34 2.60 2x1701 GLU 49 H -0.10 0.40 -0.25 -0.55 8.60 8.11 2x1701 GLU 49 HA -0.07 0.02 0.49 -0.75 4.29 3.98 2x1701 GLU 49 HB2 -0.16 0.21 0.18 -0.04 2.09 2.28 2x1701 GLU 49 HB3 -0.13 -0.07 0.04 -0.04 1.99 1.79 2x1701 GLU 49 HG2 -0.13 0.18 0.12 -0.04 2.34 2.47 2x1701 GLU 49 HG3 -0.15 -0.01 0.04 -0.04 2.34 2.17 2x1701 GLU 50 H -0.07 0.44 -0.20 -0.55 8.60 8.23 2x1701 GLU 50 HA -0.27 -0.02 0.47 -0.75 4.29 3.71 2x1701 GLU 50 HB2 0.10 0.13 0.13 -0.04 2.09 2.40 2x1701 GLU 50 HB3 0.14 0.13 0.12 -0.04 1.99 2.33 2x1701 GLU 50 HG2 0.13 0.31 0.05 -0.04 2.34 2.79 2x1701 GLU 50 HG3 0.38 -0.01 -0.27 -0.04 2.34 2.40 2x1701 ILE 51 H -0.00 0.41 -0.21 -0.55 8.25 7.90 2x1701 ILE 51 HA 0.06 0.03 0.52 -0.75 4.18 4.03 2x1701 ILE 51 HB -0.01 0.21 0.17 -0.04 1.89 2.22 2x1701 ILE 51 HG12 0.01 -0.04 0.06 -0.04 1.49 1.48 2x1701 ILE 51 HG13 0.02 0.17 0.13 -0.04 1.21 1.49 2x1701 ILE 51 HG23 -0.00 -0.02 -0.04 -0.04 0.93 0.82 2x1701 ILE 51 HD13 -0.04 -0.02 -0.01 -0.04 0.88 0.76 2x1701 GLY 52 H 0.01 0.40 -0.26 -0.55 8.43 8.02 2x1701 GLY 52 HA2 0.06 0.01 0.45 -0.51 4.01 4.03 2x1701 GLY 52 HA3 0.08 0.10 0.32 -0.51 4.01 4.01 2x1701 HIS 53 H 0.18 0.46 -0.11 -0.55 8.41 8.40 2x1701 HIS 53 HA 0.38 0.01 0.46 -0.75 4.63 4.73 2x1701 HIS 53 HB2 0.33 0.21 0.17 -0.04 3.26 3.93 2x1701 HIS 53 HB3 0.66 -0.06 0.04 -0.04 3.20 3.79 2x1701 HIS 53 HD2 0.34 -0.07 -0.06 -0.04 6.97 7.13 2x1701 HIS 53 HE1 0.17 -0.03 -0.07 -0.04 7.75 7.78 2x1701 ALA 54 H 0.28 0.44 -0.31 -0.55 8.40 8.26 2x1701 ALA 54 HA 0.35 0.00 0.53 -0.75 4.34 4.47 2x1701 ALA 54 HB3 0.15 0.05 0.10 -0.04 1.41 1.67 2x1701 LEU 55 H 0.17 0.47 -0.16 -0.55 8.37 8.31 2x1701 LEU 55 HA 0.13 0.01 0.52 -0.75 4.35 4.25 2x1701 LEU 55 HB2 0.07 0.16 0.18 -0.04 1.64 2.00 2x1701 LEU 55 HB3 0.03 -0.05 0.03 -0.04 1.64 1.62 2x1701 LEU 55 HG 0.00 0.10 0.06 -0.04 1.64 1.76 2x1701 LEU 55 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 2x1701 LEU 55 HD23 -0.19 -0.02 0.01 -0.04 0.89 0.66 2x1701 ARG 56 H 0.22 0.41 -0.31 -0.55 8.46 8.22 2x1701 ARG 56 HA 0.09 0.04 0.51 -0.75 4.34 4.22 2x1701 ARG 56 HB2 0.27 0.19 0.17 -0.04 1.90 2.50 2x1701 ARG 56 HB3 0.06 -0.05 0.01 -0.04 1.80 1.77 2x1701 ARG 56 HG2 -0.26 -0.05 0.03 -0.04 1.67 1.35 2x1701 ARG 56 HG3 -0.08 0.21 0.05 -0.04 1.67 1.81 2x1701 ARG 56 HD2 -0.61 -0.01 -0.05 -0.04 3.22 2.51 2x1701 ARG 56 HD3 -1.51 -0.04 -0.01 -0.04 3.22 1.62 2x1701 PHE 57 H 0.45 0.40 -0.16 -0.55 8.34 8.48 2x1701 PHE 57 HA 0.23 0.03 0.58 -0.75 4.62 4.71 2x1701 PHE 57 HB2 0.14 0.14 0.20 -0.04 3.15 3.59 2x1701 PHE 57 HB3 0.09 -0.01 -0.01 -0.04 3.06 3.09 2x1701 PHE 57 HD2 0.09 0.10 0.04 -0.04 7.28 7.47 2x1701 PHE 57 HE2 -0.40 -0.02 -0.03 -0.04 7.38 6.89 2x1701 PHE 57 HZ -0.66 -0.02 -0.02 -0.04 7.32 6.58 2x1701 TYR 58 H 0.40 0.54 -0.10 -0.55 8.29 8.57 2x1701 TYR 58 HA 0.13 -0.03 0.41 -0.75 4.56 4.31 2x1701 TYR 58 HB2 0.14 0.04 0.13 -0.04 3.06 3.32 2x1701 TYR 58 HB3 0.13 0.14 0.24 -0.04 2.98 3.45 2x1701 TYR 58 HD2 0.13 0.03 -0.13 -0.04 7.15 7.14 2x1701 TYR 58 HE2 0.06 0.00 -0.04 -0.04 6.85 6.83 2x1701 ASN 59 H 0.30 0.63 -0.17 -0.55 8.53 8.75 2x1701 ASN 59 HA 0.17 0.03 0.38 -0.75 4.76 4.59 2x1701 ASN 59 HB2 0.12 0.07 0.15 -0.04 2.88 3.17 2x1701 ASN 59 HB3 0.08 -0.04 -0.00 -0.04 2.79 2.79 2x1701 ASN 59 HD21 0.07 -0.06 -0.05 -0.04 7.03 6.96 2x1701 ASN 59 HD22 0.07 -0.04 -0.06 -0.04 7.74 7.67 2x1701 TYR 60 H 0.06 0.48 -0.21 -0.55 8.29 8.06 2x1701 TYR 60 HA -0.22 0.04 0.46 -0.75 4.56 4.09 2x1701 TYR 60 HB2 -0.84 0.05 0.12 -0.04 3.06 2.35 2x1701 TYR 60 HB3 -0.76 0.06 0.16 -0.04 2.98 2.39 2x1701 TYR 60 HD2 -0.41 0.03 -0.08 -0.04 7.15 6.65 2x1701 TYR 60 HE2 -0.10 -0.01 -0.09 -0.04 6.85 6.60 2x1701 ILE 61 H -0.07 0.67 -0.15 -0.55 8.25 8.14 2x1701 ILE 61 HA -0.30 -0.03 0.36 -0.75 4.18 3.46 2x1701 ILE 61 HB -0.27 0.18 0.07 -0.04 1.89 1.83 2x1701 ILE 61 HG12 -0.06 -0.09 -0.03 -0.04 1.49 1.27 2x1701 ILE 61 HG13 0.05 0.04 0.01 -0.04 1.21 1.27 2x1701 ILE 61 HG23 -0.45 -0.01 -0.42 -0.04 0.93 0.00 2x1701 ILE 61 HD13 0.01 -0.02 -0.24 -0.04 0.88 0.59 2x1701 TYR 62 H -0.17 0.45 -0.24 -0.55 8.29 7.78 2x1701 TYR 62 HA -0.17 0.13 0.50 -0.75 4.56 4.26 2x1701 TYR 62 HB2 -0.23 0.11 0.09 -0.04 3.06 2.99 2x1701 TYR 62 HB3 -0.15 -0.02 0.05 -0.04 2.98 2.82 2x1701 TYR 62 HD2 -0.51 0.14 0.03 -0.04 7.15 6.76 2x1701 TYR 62 HE2 -0.43 0.00 0.04 -0.04 6.85 6.42 2x1701 ASP 63 H -0.16 0.32 -0.34 -0.55 8.40 7.67 2x1701 ASP 63 HA -0.07 0.06 0.62 -0.75 4.63 4.48 2x1701 ASP 63 HB2 -0.27 0.10 0.22 -0.04 2.71 2.72 2x1701 ASP 63 HB3 -0.14 -0.07 0.04 -0.04 2.70 2.48 2x1701 ARG 64 H -0.36 0.35 -0.29 -0.55 8.46 7.61 2x1701 ARG 64 HA -0.19 0.17 0.72 -0.75 4.34 4.28 2x1701 ARG 64 HB2 -0.37 0.01 0.10 -0.04 1.90 1.60 2x1701 ARG 64 HB3 -0.22 -0.06 0.16 -0.04 1.80 1.64 2x1701 ARG 64 HG2 -1.20 0.23 -0.02 -0.04 1.67 0.63 2x1701 ARG 64 HG3 -0.74 -0.14 -0.05 -0.04 1.67 0.70 2x1701 ARG 64 HD2 -0.23 0.14 -0.19 -0.04 3.22 2.89 2x1701 ARG 64 HD3 -0.24 -0.05 -0.11 -0.04 3.22 2.78 2x1701 ASN 65 H -0.12 0.27 -0.64 -0.55 8.53 7.49 2x1701 ASN 65 HA -0.04 0.09 0.30 -0.75 4.76 4.36 2x1701 ASN 65 HB2 -0.05 -0.01 -0.18 -0.04 2.88 2.59 2x1701 ASN 65 HB3 -0.06 0.08 0.14 -0.04 2.79 2.92 2x1701 ASN 65 HD21 -0.02 -0.05 0.06 -0.04 7.03 6.97 2x1701 ASN 65 HD22 -0.03 0.01 0.07 -0.04 7.74 7.75 2x1701 GLY 66 H -0.21 0.47 -0.14 -0.55 8.43 8.00 2x1701 GLY 66 HA2 -0.14 0.09 0.55 -0.51 4.01 4.01 2x1701 GLY 66 HA3 -0.22 -0.06 0.25 -0.51 4.01 3.46 2x1701 ARG 67 H -0.20 0.16 0.06 -0.55 8.46 7.94 2x1701 ARG 67 HA -0.39 0.15 0.79 -0.75 4.34 4.13 2x1701 ARG 67 HB2 -0.06 0.08 -0.13 -0.04 1.90 1.75 2x1701 ARG 67 HB3 -0.08 -0.06 0.04 -0.04 1.80 1.66 2x1701 ARG 67 HG2 -0.01 -0.04 -0.09 -0.04 1.67 1.49 2x1701 ARG 67 HG3 -0.03 0.07 -0.39 -0.04 1.67 1.28 2x1701 ARG 67 HD2 0.12 -0.02 0.05 -0.04 3.22 3.33 2x1701 ARG 67 HD3 0.07 0.03 0.00 -0.04 3.22 3.28 2x1701 VAL 68 H -0.49 0.18 0.05 -0.55 8.24 7.42 2x1701 VAL 68 HA -0.13 0.06 0.61 -0.75 4.13 3.92 2x1701 VAL 68 HB 0.06 0.01 0.11 -0.04 2.12 2.26 2x1701 VAL 68 HG13 0.16 -0.01 -0.21 -0.04 0.97 0.87 2x1701 VAL 68 HG23 -0.30 -0.00 -0.02 -0.04 0.95 0.59 2x1701 GLU 69 H -0.02 0.21 0.17 -0.55 8.60 8.41 2x1701 GLU 69 HA 0.02 0.15 0.78 -0.75 4.29 4.49 2x1701 GLU 69 HB2 -0.01 0.04 -0.09 -0.04 2.09 1.98 2x1701 GLU 69 HB3 -0.01 -0.03 0.07 -0.04 1.99 1.98 2x1701 GLU 69 HG2 0.01 0.07 -0.22 -0.04 2.34 2.16 2x1701 GLU 69 HG3 0.01 0.02 0.01 -0.04 2.34 2.33 2x1701 LEU 70 H 0.04 0.17 0.04 -0.55 8.37 8.07 2x1701 LEU 70 HA 0.03 0.08 0.66 -0.75 4.35 4.36 2x1701 LEU 70 HB2 0.03 -0.03 0.12 -0.04 1.64 1.73 2x1701 LEU 70 HB3 0.03 0.13 -0.01 -0.04 1.64 1.75 2x1701 LEU 70 HG 0.09 -0.06 -0.10 -0.04 1.64 1.52 2x1701 LEU 70 HD13 0.05 0.00 -0.02 -0.04 0.93 0.92 2x1701 LEU 70 HD23 0.07 0.01 -0.07 -0.04 0.89 0.86 2x1701 ASP 71 H 0.01 0.13 0.17 -0.55 8.40 8.17 2x1701 ASP 71 HA 0.00 0.11 0.70 -0.75 4.63 4.69 2x1701 ASP 71 HB2 0.00 0.05 0.07 -0.04 2.71 2.79 2x1701 ASP 71 HB3 -0.00 -0.06 0.16 -0.04 2.70 2.75 2x1701 GLU 72 H 0.00 0.06 0.11 -0.55 8.60 8.22 2x1701 GLU 72 HA -0.00 0.09 0.46 -0.75 4.29 4.09 2x1701 GLU 72 HB2 0.01 0.05 -0.03 -0.04 2.09 2.08 2x1701 GLU 72 HB3 0.00 -0.00 0.07 -0.04 1.99 2.02 2x1701 GLU 72 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.31 2x1701 GLU 72 HG3 -0.00 -0.01 -0.04 -0.04 2.34 2.24 2x1701 ILE 73 H -0.01 0.15 0.10 -0.55 8.25 7.94 2x1701 ILE 73 HA 0.07 0.20 0.87 -0.75 4.18 4.56 2x1701 ILE 73 HB -0.12 -0.04 0.14 -0.04 1.89 1.83 2x1701 ILE 73 HG12 0.03 0.02 -0.09 -0.04 1.49 1.41 2x1701 ILE 73 HG13 -0.01 -0.01 -0.15 -0.04 1.21 0.99 2x1701 ILE 73 HG23 0.12 0.04 -0.08 -0.04 0.93 0.98 2x1701 ILE 73 HD13 -0.11 -0.00 -0.03 -0.04 0.88 0.69 2x1701 PRO 74 HA 0.06 0.00 0.33 -0.51 4.44 4.33 2x1701 PRO 74 HB2 -0.01 0.12 -0.07 -0.04 2.28 2.28 2x1701 PRO 74 HB3 -0.03 -0.02 0.04 -0.04 2.02 1.97 2x1701 PRO 74 HG2 -0.32 0.03 -0.03 -0.04 2.03 1.67 2x1701 PRO 74 HG3 -0.22 0.02 0.01 -0.04 2.03 1.80 2x1701 PRO 74 HD2 0.06 0.08 0.20 -0.04 3.68 3.98 2x1701 PRO 74 HD3 -0.02 0.21 0.03 -0.04 3.65 3.83 2x1701 LYS 75 H 0.09 0.03 0.12 -0.55 8.42 8.11 2x1701 LYS 75 HA 0.21 0.14 0.51 -0.75 4.32 4.42 2x1701 LYS 75 HB2 0.08 -0.04 0.12 -0.04 1.87 1.98 2x1701 LYS 75 HB3 0.04 -0.08 0.12 -0.04 1.79 1.84 2x1701 LYS 75 HG2 0.00 0.16 -0.23 -0.04 1.46 1.36 2x1701 LYS 75 HG3 0.04 0.04 0.04 -0.04 1.46 1.53 2x1701 LYS 75 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 2x1701 LYS 75 HD3 -0.00 -0.06 -0.02 -0.04 1.68 1.56 2x1701 LYS 75 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.89 2x1701 LYS 75 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.95 2x1701 PRO 76 HA 0.16 0.09 0.57 -0.51 4.44 4.75 2x1701 PRO 76 HB2 -0.07 0.11 0.03 -0.04 2.28 2.31 2x1701 PRO 76 HB3 -0.14 -0.03 -0.00 -0.04 2.02 1.81 2x1701 PRO 76 HG2 -0.21 0.03 -0.01 -0.04 2.03 1.80 2x1701 PRO 76 HG3 -0.52 0.06 -0.03 -0.04 2.03 1.50 2x1701 PRO 76 HD2 0.03 0.01 0.20 -0.04 3.68 3.88 2x1701 PRO 76 HD3 0.28 0.27 0.21 -0.04 3.65 4.36 2x1701 PRO 77 HA -0.27 0.00 0.51 -0.51 4.44 4.17 2x1701 PRO 77 HB2 -1.04 0.03 -0.08 -0.04 2.28 1.15 2x1701 PRO 77 HB3 -0.66 0.02 0.06 -0.04 2.02 1.40 2x1701 PRO 77 HG2 -0.00 0.01 0.05 -0.04 2.03 2.05 2x1701 PRO 77 HG3 -0.13 0.04 0.06 -0.04 2.03 1.96 2x1701 PRO 77 HD2 0.07 0.08 0.18 -0.04 3.68 3.97 2x1701 PRO 77 HD3 0.08 0.16 0.17 -0.04 3.65 4.01 2x1701 LYS 78 H -0.34 0.05 0.17 -0.55 8.42 7.73 2x1701 LYS 78 HA -0.17 0.18 0.58 -0.75 4.32 4.15 2x1701 LYS 78 HB2 -0.14 0.04 0.09 -0.04 1.87 1.82 2x1701 LYS 78 HB3 -0.19 -0.07 0.14 -0.04 1.79 1.63 2x1701 LYS 78 HG2 -0.07 0.00 -0.16 -0.04 1.46 1.19 2x1701 LYS 78 HG3 -0.07 0.02 0.02 -0.04 1.46 1.39 2x1701 LYS 78 HD2 -0.06 0.00 -0.00 -0.04 1.69 1.58 2x1701 LYS 78 HD3 -0.08 -0.03 -0.03 -0.04 1.68 1.50 2x1701 LYS 78 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 2x1701 LYS 78 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.88 2x1701 GLU 79 H -0.55 0.06 0.08 -0.55 8.60 7.65 2x1701 GLU 79 HA -0.28 0.24 0.93 -0.75 4.29 4.42 2x1701 GLU 79 HB2 -0.21 -0.06 -0.01 -0.04 2.09 1.77 2x1701 GLU 79 HB3 -0.14 0.06 -0.09 -0.04 1.99 1.78 2x1701 GLU 79 HG2 0.09 0.07 -0.03 -0.04 2.34 2.43 2x1701 GLU 79 HG3 -0.05 -0.02 -0.36 -0.04 2.34 1.87 2x1701 TRP 80 H -0.57 0.28 0.12 -0.55 7.97 7.25 2x1701 TRP 80 HA -0.23 0.15 0.65 -0.75 4.62 4.43 2x1701 TRP 80 HB2 -0.92 0.03 -0.07 -0.04 3.23 2.23 2x1701 TRP 80 HB3 -0.26 -0.13 -0.11 -0.04 3.23 2.69 2x1701 TRP 80 HD1 -0.11 -0.01 -0.08 -0.04 7.22 6.98 2x1701 TRP 80 HE1 -0.09 -0.02 -0.02 -0.04 10.20 10.03 2x1701 TRP 80 HE3 -1.05 -0.05 -0.20 -0.04 7.59 6.24 2x1701 TRP 80 HZ2 -0.14 -0.02 -0.07 -0.04 7.44 7.17 2x1701 TRP 80 HZ3 -0.19 0.17 -0.29 -0.04 7.13 6.77 2x1701 TRP 80 HH2 -0.16 0.09 -0.16 -0.04 7.19 6.93 2x1701 GLU 81 H 0.09 0.12 0.08 -0.55 8.60 8.35 2x1701 GLU 81 HA 0.05 0.12 0.35 -0.75 4.29 4.05 2x1701 GLU 81 HB2 0.07 -0.09 0.15 -0.04 2.09 2.17 2x1701 GLU 81 HB3 0.05 0.05 0.01 -0.04 1.99 2.05 2x1701 GLU 81 HG2 0.01 0.05 0.03 -0.04 2.34 2.38 2x1701 GLU 81 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 2x1701 SER 82 H 0.13 0.04 -0.01 -0.55 8.46 8.08 2x1701 SER 82 HA 0.15 0.33 0.67 -0.75 4.49 4.88 2x1701 SER 82 HB2 0.07 0.08 0.16 -0.04 3.95 4.22 2x1701 SER 82 HB3 0.07 0.17 -0.09 -0.04 3.93 4.04 2x1701 PRO 83 HA 0.23 0.10 0.49 -0.51 4.44 4.75 2x1701 PRO 83 HB2 0.03 0.05 0.05 -0.04 2.28 2.36 2x1701 PRO 83 HB3 0.15 0.06 0.09 -0.04 2.02 2.28 2x1701 PRO 83 HG2 -0.04 0.10 0.11 -0.04 2.03 2.15 2x1701 PRO 83 HG3 -0.00 0.09 0.09 -0.04 2.03 2.17 2x1701 PRO 83 HD2 0.05 0.14 0.25 -0.04 3.68 4.09 2x1701 PRO 83 HD3 0.08 0.23 0.15 -0.04 3.65 4.07 2x1701 LEU 84 H 0.09 0.18 -0.21 -0.55 8.37 7.89 2x1701 LEU 84 HA 0.11 0.12 0.48 -0.75 4.35 4.30 2x1701 LEU 84 HB2 0.05 0.15 0.01 -0.04 1.64 1.81 2x1701 LEU 84 HB3 0.06 -0.05 0.05 -0.04 1.64 1.66 2x1701 LEU 84 HG 0.07 -0.05 -0.29 -0.04 1.64 1.32 2x1701 LEU 84 HD13 0.04 -0.01 -0.16 -0.04 0.93 0.75 2x1701 LEU 84 HD23 0.04 0.04 -0.07 -0.04 0.89 0.86 2x1701 LYS 85 H 0.10 0.11 -0.18 -0.55 8.42 7.90 2x1701 LYS 85 HA 0.10 0.09 0.46 -0.75 4.32 4.22 2x1701 LYS 85 HB2 0.13 -0.17 0.16 -0.04 1.87 1.95 2x1701 LYS 85 HB3 0.17 0.04 0.09 -0.04 1.79 2.04 2x1701 LYS 85 HG2 0.08 -0.01 0.01 -0.04 1.46 1.50 2x1701 LYS 85 HG3 0.08 0.01 0.05 -0.04 1.46 1.56 2x1701 LYS 85 HD2 0.09 0.02 0.04 -0.04 1.69 1.80 2x1701 LYS 85 HD3 0.09 -0.00 0.02 -0.04 1.68 1.75 2x1701 LYS 85 HE2 0.06 0.01 -0.02 -0.04 2.99 3.00 2x1701 LYS 85 HE3 0.05 0.02 0.00 -0.04 2.99 3.02 2x1701 ALA 86 H 0.02 0.37 -0.34 -0.55 8.40 7.90 2x1701 ALA 86 HA -1.17 0.08 0.55 -0.75 4.34 3.05 2x1701 ALA 86 HB3 -0.51 0.06 0.04 -0.04 1.41 0.96 2x1701 PHE 87 H 0.25 0.40 -0.14 -0.55 8.34 8.29 2x1701 PHE 87 HA 0.02 0.09 0.63 -0.75 4.62 4.61 2x1701 PHE 87 HB2 0.04 0.13 0.17 -0.04 3.15 3.45 2x1701 PHE 87 HB3 0.01 -0.02 0.01 -0.04 3.06 3.01 2x1701 PHE 87 HD2 0.09 0.10 0.05 -0.04 7.28 7.48 2x1701 PHE 87 HE2 -0.30 0.00 -0.01 -0.04 7.38 7.03 2x1701 PHE 87 HZ -0.76 0.03 -0.03 -0.04 7.32 6.52 2x1701 GLU 88 H 0.14 0.42 -0.11 -0.55 8.60 8.51 2x1701 GLU 88 HA 0.19 0.06 0.55 -0.75 4.29 4.34 2x1701 GLU 88 HB2 0.12 0.04 0.15 -0.04 2.09 2.36 2x1701 GLU 88 HB3 0.13 -0.00 -0.00 -0.04 1.99 2.07 2x1701 GLU 88 HG2 0.11 -0.02 0.03 -0.04 2.34 2.42 2x1701 GLU 88 HG3 0.10 0.16 0.03 -0.04 2.34 2.60 2x1701 ALA 89 H 0.05 0.37 -0.32 -0.55 8.40 7.95 2x1701 ALA 89 HA 0.15 0.05 0.57 -0.75 4.34 4.35 2x1701 ALA 89 HB3 0.18 0.05 0.10 -0.04 1.41 1.70 2x1701 ALA 90 H -0.00 0.24 -0.33 -0.55 8.40 7.76 2x1701 ALA 90 HA 0.13 0.07 0.54 -0.75 4.34 4.33 2x1701 ALA 90 HB3 0.00 0.05 0.13 -0.04 1.41 1.55 2x1701 TYR 91 H 0.28 0.52 -0.18 -0.55 8.29 8.36 2x1701 TYR 91 HA 0.16 0.04 0.53 -0.75 4.56 4.54 2x1701 TYR 91 HB2 0.15 0.07 0.07 -0.04 3.06 3.31 2x1701 TYR 91 HB3 0.12 0.08 0.14 -0.04 2.98 3.27 2x1701 TYR 91 HD2 0.11 0.01 0.01 -0.04 7.15 7.23 2x1701 TYR 91 HE2 0.07 0.03 0.01 -0.04 6.85 6.92 2x1701 GLU 92 H 0.19 0.48 -0.17 -0.55 8.60 8.56 2x1701 GLU 92 HA -0.01 0.03 0.48 -0.75 4.29 4.04 2x1701 GLU 92 HB2 0.13 0.14 0.17 -0.04 2.09 2.48 2x1701 GLU 92 HB3 0.13 0.08 0.11 -0.04 1.99 2.27 2x1701 GLU 92 HG2 0.07 -0.04 -0.04 -0.04 2.34 2.29 2x1701 GLU 92 HG3 0.07 -0.02 0.05 -0.04 2.34 2.40 2x1701 HIS 93 H 0.23 0.39 -0.40 -0.55 8.41 8.08 2x1701 HIS 93 HA 0.15 0.04 0.52 -0.75 4.63 4.58 2x1701 HIS 93 HB2 0.08 0.11 0.13 -0.04 3.26 3.55 2x1701 HIS 93 HB3 0.10 0.12 0.14 -0.04 3.20 3.51 2x1701 HIS 93 HD2 0.03 0.02 -0.11 -0.04 6.97 6.87 2x1701 HIS 93 HE1 0.44 0.02 -0.03 -0.04 7.75 8.13 2x1701 GLU 94 H 0.18 0.43 -0.20 -0.55 8.60 8.47 2x1701 GLU 94 HA 0.11 0.02 0.54 -0.75 4.29 4.21 2x1701 GLU 94 HB2 0.13 0.11 0.21 -0.04 2.09 2.50 2x1701 GLU 94 HB3 0.11 -0.06 0.00 -0.04 1.99 2.00 2x1701 GLU 94 HG2 0.37 0.15 0.07 -0.04 2.34 2.90 2x1701 GLU 94 HG3 0.28 -0.00 -0.03 -0.04 2.34 2.55 2x1701 LYS 95 H -0.08 0.48 -0.22 -0.55 8.42 8.05 2x1701 LYS 95 HA -0.07 0.03 0.58 -0.75 4.32 4.10 2x1701 LYS 95 HB2 -0.09 0.17 0.14 -0.04 1.87 2.05 2x1701 LYS 95 HB3 -0.04 -0.04 0.03 -0.04 1.79 1.70 2x1701 LYS 95 HG2 -0.18 -0.05 0.04 -0.04 1.46 1.23 2x1701 LYS 95 HG3 -0.58 0.16 0.07 -0.04 1.46 1.07 2x1701 LYS 95 HD2 -0.05 -0.02 0.01 -0.04 1.69 1.58 2x1701 LYS 95 HD3 -0.15 -0.02 -0.00 -0.04 1.68 1.47 2x1701 LYS 95 HE2 -0.40 0.00 -0.08 -0.04 2.99 2.48 2x1701 LYS 95 HE3 -0.10 0.03 0.02 -0.04 2.99 2.89 2x1701 PHE 96 H 0.09 0.30 -0.35 -0.55 8.34 7.83 2x1701 PHE 96 HA -0.06 0.03 0.56 -0.75 4.62 4.39 2x1701 PHE 96 HB2 -0.05 0.03 0.13 -0.04 3.15 3.22 2x1701 PHE 96 HB3 -0.21 0.18 0.24 -0.04 3.06 3.23 2x1701 PHE 96 HD2 -0.22 0.03 -0.01 -0.04 7.28 7.04 2x1701 PHE 96 HE2 -0.02 -0.00 -0.02 -0.04 7.38 7.30 2x1701 PHE 96 HZ -0.04 0.00 -0.02 -0.04 7.32 7.22 2x1701 ILE 97 H -0.11 0.50 -0.09 -0.55 8.25 8.01 2x1701 ILE 97 HA -0.37 0.04 0.49 -0.75 4.18 3.58 2x1701 ILE 97 HB -0.03 0.10 0.18 -0.04 1.89 2.10 2x1701 ILE 97 HG12 -0.28 0.25 0.09 -0.04 1.49 1.51 2x1701 ILE 97 HG13 0.08 -0.02 0.01 -0.04 1.21 1.23 2x1701 ILE 97 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.80 2x1701 ILE 97 HD13 -0.00 -0.01 -0.06 -0.04 0.88 0.77 2x1701 SER 98 H -0.15 0.52 -0.14 -0.55 8.46 8.14 2x1701 SER 98 HA -0.35 0.02 0.46 -0.75 4.49 3.87 2x1701 SER 98 HB2 -0.16 0.09 0.16 -0.04 3.95 4.00 2x1701 SER 98 HB3 -0.45 -0.05 0.04 -0.04 3.93 3.43 2x1701 LYS 99 H -0.21 0.47 -0.31 -0.55 8.42 7.82 2x1701 LYS 99 HA 0.06 0.00 0.47 -0.75 4.32 4.10 2x1701 LYS 99 HB2 0.01 0.15 0.17 -0.04 1.87 2.16 2x1701 LYS 99 HB3 -0.12 0.11 0.15 -0.04 1.79 1.89 2x1701 LYS 99 HG2 0.00 -0.04 -0.09 -0.04 1.46 1.29 2x1701 LYS 99 HG3 0.10 -0.05 0.07 -0.04 1.46 1.54 2x1701 LYS 99 HD2 0.07 0.02 0.01 -0.04 1.69 1.74 2x1701 LYS 99 HD3 0.06 0.02 0.00 -0.04 1.68 1.72 2x1701 LYS 99 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 2x1701 LYS 99 HE3 0.05 -0.02 -0.00 -0.04 2.99 2.98 2x1701 SER 100 H -0.37 0.51 -0.17 -0.55 8.46 7.89 2x1701 SER 100 HA -0.17 0.02 0.54 -0.75 4.49 4.12 2x1701 SER 100 HB2 -0.26 -0.05 0.07 -0.04 3.95 3.66 2x1701 SER 100 HB3 -0.51 0.03 0.12 -0.04 3.93 3.52 2x1701 ILE 101 H -0.27 0.39 -0.35 -0.55 8.25 7.47 2x1701 ILE 101 HA -0.09 0.04 0.60 -0.75 4.18 3.97 2x1701 ILE 101 HB -0.34 0.17 0.20 -0.04 1.89 1.88 2x1701 ILE 101 HG12 -0.15 0.28 0.05 -0.04 1.49 1.64 2x1701 ILE 101 HG13 -0.06 -0.04 -0.06 -0.04 1.21 1.02 2x1701 ILE 101 HG23 -0.05 -0.03 -0.15 -0.04 0.93 0.66 2x1701 ILE 101 HD13 -0.06 -0.02 -0.00 -0.04 0.88 0.75 2x1701 TYR 102 H -0.29 0.58 -0.03 -0.55 8.29 8.00 2x1701 TYR 102 HA -0.02 0.01 0.47 -0.75 4.56 4.28 2x1701 TYR 102 HB2 -0.03 0.15 0.19 -0.04 3.06 3.32 2x1701 TYR 102 HB3 -0.02 -0.05 0.04 -0.04 2.98 2.91 2x1701 TYR 102 HD2 -0.02 -0.05 -0.00 -0.04 7.15 7.04 2x1701 TYR 102 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.73 2x1701 GLU 103 H 0.03 0.51 -0.17 -0.55 8.60 8.42 2x1701 GLU 103 HA 0.03 0.02 0.48 -0.75 4.29 4.07 2x1701 GLU 103 HB2 -0.03 0.10 0.13 -0.04 2.09 2.24 2x1701 GLU 103 HB3 -0.01 -0.04 0.04 -0.04 1.99 1.94 2x1701 GLU 103 HG2 0.02 -0.05 0.03 -0.04 2.34 2.30 2x1701 GLU 103 HG3 0.03 0.10 0.07 -0.04 2.34 2.50 2x1701 LEU 104 H -0.01 0.34 -0.44 -0.55 8.37 7.71 2x1701 LEU 104 HA 0.01 0.04 0.64 -0.75 4.35 4.29 2x1701 LEU 104 HB2 -0.01 0.17 0.24 -0.04 1.64 2.01 2x1701 LEU 104 HB3 0.05 -0.06 -0.04 -0.04 1.64 1.55 2x1701 LEU 104 HG -0.03 0.02 0.04 -0.04 1.64 1.63 2x1701 LEU 104 HD13 -0.04 0.02 0.02 -0.04 0.93 0.90 2x1701 LEU 104 HD23 0.05 -0.03 -0.12 -0.04 0.89 0.76 2x1701 ALA 105 H 0.05 0.52 -0.09 -0.55 8.40 8.33 2x1701 ALA 105 HA 0.04 0.01 0.50 -0.75 4.34 4.13 2x1701 ALA 105 HB3 0.07 0.04 0.11 -0.04 1.41 1.59 2x1701 ALA 106 H 0.04 0.54 -0.13 -0.55 8.40 8.31 2x1701 ALA 106 HA 0.00 0.05 0.50 -0.75 4.34 4.14 2x1701 ALA 106 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 2x1701 LEU 107 H 0.01 0.36 -0.35 -0.55 8.37 7.85 2x1701 LEU 107 HA -0.00 0.06 0.54 -0.75 4.35 4.18 2x1701 LEU 107 HB2 0.00 0.15 0.17 -0.04 1.64 1.92 2x1701 LEU 107 HB3 0.01 0.11 0.16 -0.04 1.64 1.88 2x1701 LEU 107 HG 0.00 -0.08 -0.11 -0.04 1.64 1.41 2x1701 LEU 107 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 2x1701 LEU 107 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.80 2x1701 ALA 108 H 0.01 0.47 -0.23 -0.55 8.40 8.10 2x1701 ALA 108 HA -0.01 -0.02 0.49 -0.75 4.34 4.05 2x1701 ALA 108 HB3 0.02 0.07 0.09 -0.04 1.41 1.55 2x1701 GLU 109 H -0.03 0.44 -0.24 -0.55 8.60 8.22 2x1701 GLU 109 HA -0.14 0.03 0.51 -0.75 4.29 3.93 2x1701 GLU 109 HB2 -0.03 0.10 0.14 -0.04 2.09 2.26 2x1701 GLU 109 HB3 -0.04 -0.02 0.01 -0.04 1.99 1.90 2x1701 GLU 109 HG2 -0.04 -0.05 0.01 -0.04 2.34 2.22 2x1701 GLU 109 HG3 -0.03 0.04 0.04 -0.04 2.34 2.34 2x1701 GLU 110 H -0.03 0.32 -0.30 -0.55 8.60 8.04 2x1701 GLU 110 HA -0.03 0.08 0.51 -0.75 4.29 4.10 2x1701 GLU 110 HB2 -0.01 0.15 0.17 -0.04 2.09 2.36 2x1701 GLU 110 HB3 -0.01 0.04 0.12 -0.04 1.99 2.09 2x1701 GLU 110 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.24 2x1701 GLU 110 HG3 -0.01 -0.01 0.09 -0.04 2.34 2.36 2x1701 GLU 111 H -0.04 0.35 -0.20 -0.55 8.60 8.16 2x1701 GLU 111 HA -0.02 0.14 0.63 -0.75 4.29 4.28 2x1701 GLU 111 HB2 -0.02 0.04 0.13 -0.04 2.09 2.19 2x1701 GLU 111 HB3 -0.01 -0.05 0.12 -0.04 1.99 2.01 2x1701 GLU 111 HG2 -0.01 0.01 0.03 -0.04 2.34 2.33 2x1701 GLU 111 HG3 -0.01 0.10 0.03 -0.04 2.34 2.42 2x1701 LYS 112 H -0.11 0.19 -0.70 -0.55 8.42 7.25 2x1701 LYS 112 HA -0.34 0.05 0.25 -0.75 4.32 3.53 2x1701 LYS 112 HB2 -0.02 0.17 -0.00 -0.04 1.87 1.97 2x1701 LYS 112 HB3 -0.02 -0.09 0.24 -0.04 1.79 1.88 2x1701 LYS 112 HG2 -0.07 -0.01 0.03 -0.04 1.46 1.37 2x1701 LYS 112 HG3 -0.05 0.10 -0.15 -0.04 1.46 1.33 2x1701 LYS 112 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 2x1701 LYS 112 HD3 0.07 -0.05 0.03 -0.04 1.68 1.69 2x1701 LYS 112 HE2 0.04 -0.02 0.01 -0.04 2.99 2.98 2x1701 LYS 112 HE3 0.01 0.05 -0.00 -0.04 2.99 3.00 2x1701 ASP 113 H -0.12 0.61 -0.05 -0.55 8.40 8.28 2x1701 ASP 113 HA 0.01 0.15 0.79 -0.75 4.63 4.83 2x1701 ASP 113 HB2 -0.00 0.08 0.04 -0.04 2.71 2.79 2x1701 ASP 113 HB3 0.00 -0.05 0.26 -0.04 2.70 2.87 2x1701 TYR 114 H 0.15 0.37 0.05 -0.55 8.29 8.31 2x1701 TYR 114 HA 0.05 0.09 0.36 -0.75 4.56 4.30 2x1701 TYR 114 HB2 0.04 0.03 0.09 -0.04 3.06 3.18 2x1701 TYR 114 HB3 0.04 0.01 0.01 -0.04 2.98 3.00 2x1701 TYR 114 HD2 0.03 0.02 0.02 -0.04 7.15 7.18 2x1701 TYR 114 HE2 0.02 0.03 0.01 -0.04 6.85 6.86 2x1701 SER 115 H 0.17 0.14 -0.10 -0.55 8.46 8.13 2x1701 SER 115 HA 0.17 0.12 0.43 -0.75 4.49 4.46 2x1701 SER 115 HB2 0.17 -0.02 0.06 -0.04 3.95 4.11 2x1701 SER 115 HB3 0.23 0.08 -0.02 -0.04 3.93 4.17 2x1701 THR 116 H 0.16 0.12 -0.20 -0.55 8.28 7.82 2x1701 THR 116 HA 0.02 0.10 0.46 -0.75 4.39 4.22 2x1701 THR 116 HB 0.11 0.08 0.06 -0.04 4.32 4.52 2x1701 THR 116 HG23 0.16 0.01 -0.05 -0.04 1.22 1.30 2x1701 ARG 117 H 0.08 0.38 -0.21 -0.55 8.46 8.16 2x1701 ARG 117 HA 0.05 0.02 0.44 -0.75 4.34 4.10 2x1701 ARG 117 HB2 -0.00 0.03 0.01 -0.04 1.90 1.90 2x1701 ARG 117 HB3 0.05 0.06 0.07 -0.04 1.80 1.95 2x1701 ARG 117 HG2 0.02 0.01 -0.06 -0.04 1.67 1.59 2x1701 ARG 117 HG3 0.06 0.00 -0.17 -0.04 1.67 1.51 2x1701 ARG 117 HD2 0.04 -0.07 0.12 -0.04 3.22 3.26 2x1701 ARG 117 HD3 0.01 0.14 0.08 -0.04 3.22 3.41 2x1701 ALA 118 H 0.11 0.51 -0.22 -0.55 8.40 8.25 2x1701 ALA 118 HA 0.07 0.04 0.54 -0.75 4.34 4.25 2x1701 ALA 118 HB3 0.11 0.02 0.10 -0.04 1.41 1.60 2x1701 PHE 119 H 0.12 0.36 -0.25 -0.55 8.34 8.02 2x1701 PHE 119 HA -0.08 0.06 0.55 -0.75 4.62 4.40 2x1701 PHE 119 HB2 -0.48 0.02 0.11 -0.04 3.15 2.76 2x1701 PHE 119 HB3 -0.56 0.07 0.23 -0.04 3.06 2.75 2x1701 PHE 119 HD2 -0.37 0.03 0.01 -0.04 7.28 6.91 2x1701 PHE 119 HE2 -0.36 0.01 -0.06 -0.04 7.38 6.93 2x1701 PHE 119 HZ -0.99 -0.04 -0.21 -0.04 7.32 6.04 2x1701 LEU 120 H -0.02 0.54 -0.13 -0.55 8.37 8.21 2x1701 LEU 120 HA -0.29 0.01 0.45 -0.75 4.35 3.77 2x1701 LEU 120 HB2 0.01 0.13 0.11 -0.04 1.64 1.85 2x1701 LEU 120 HB3 0.00 -0.07 0.06 -0.04 1.64 1.60 2x1701 LEU 120 HG 0.09 0.07 0.03 -0.04 1.64 1.78 2x1701 LEU 120 HD13 0.07 -0.02 -0.25 -0.04 0.93 0.69 2x1701 LEU 120 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 2x1701 GLU 121 H -0.01 0.31 -0.62 -0.55 8.60 7.73 2x1701 GLU 121 HA 0.01 -0.00 0.39 -0.75 4.29 3.94 2x1701 GLU 121 HB2 0.03 0.11 0.14 -0.04 2.09 2.33 2x1701 GLU 121 HB3 0.03 0.15 0.05 -0.04 1.99 2.18 2x1701 GLU 121 HG2 0.02 0.02 0.01 -0.04 2.34 2.34 2x1701 GLU 121 HG3 -0.00 -0.08 0.03 -0.04 2.34 2.25 2x1701 TRP 122 H 0.05 0.39 -0.28 -0.55 7.97 7.59 2x1701 TRP 122 HA -0.19 0.06 0.51 -0.75 4.62 4.24 2x1701 TRP 122 HB2 -0.27 0.06 0.13 -0.04 3.23 3.11 2x1701 TRP 122 HB3 -0.60 0.07 0.10 -0.04 3.23 2.77 2x1701 TRP 122 HD1 -0.16 0.01 0.03 -0.04 7.22 7.06 2x1701 TRP 122 HE1 -0.14 0.01 -0.00 -0.04 10.20 10.02 2x1701 TRP 122 HE3 -2.23 0.01 -0.27 -0.04 7.59 5.05 2x1701 TRP 122 HZ2 -0.13 0.02 -0.02 -0.04 7.44 7.26 2x1701 TRP 122 HZ3 -1.22 -0.01 -0.05 -0.04 7.13 5.81 2x1701 TRP 122 HH2 -0.13 0.01 -0.04 -0.04 7.19 6.99 2x1701 PHE 123 H 0.16 0.28 -0.19 -0.55 8.34 8.03 2x1701 PHE 123 HA -0.18 0.04 0.47 -0.75 4.62 4.20 2x1701 PHE 123 HB2 -0.10 0.14 0.14 -0.04 3.15 3.29 2x1701 PHE 123 HB3 -0.04 -0.02 0.03 -0.04 3.06 2.99 2x1701 PHE 123 HD2 -0.32 0.02 0.04 -0.04 7.28 6.98 2x1701 PHE 123 HE2 -0.55 -0.01 -0.01 -0.04 7.38 6.77 2x1701 PHE 123 HZ -0.30 0.04 0.04 -0.04 7.32 7.05 2x1701 ILE 124 H 0.02 0.47 -0.09 -0.55 8.25 8.10 2x1701 ILE 124 HA -0.01 0.04 0.50 -0.75 4.18 3.96 2x1701 ILE 124 HB 0.01 0.09 0.12 -0.04 1.89 2.06 2x1701 ILE 124 HG12 0.09 -0.04 -0.03 -0.04 1.49 1.46 2x1701 ILE 124 HG13 0.05 0.20 0.04 -0.04 1.21 1.45 2x1701 ILE 124 HG23 0.11 -0.01 -0.07 -0.04 0.93 0.92 2x1701 ILE 124 HD13 0.07 -0.02 -0.08 -0.04 0.88 0.81 2x1701 ASN 125 H -0.14 0.48 -0.15 -0.55 8.53 8.17 2x1701 ASN 125 HA -0.10 0.04 0.52 -0.75 4.76 4.46 2x1701 ASN 125 HB2 -0.28 0.16 0.17 -0.04 2.88 2.88 2x1701 ASN 125 HB3 -0.22 -0.04 0.02 -0.04 2.79 2.51 2x1701 ASN 125 HD21 -0.05 -0.06 0.01 -0.04 7.03 6.90 2x1701 ASN 125 HD22 -0.10 0.08 0.02 -0.04 7.74 7.69 2x1701 GLU 126 H -0.43 0.34 -0.27 -0.55 8.60 7.69 2x1701 GLU 126 HA -0.43 0.04 0.52 -0.75 4.29 3.66 2x1701 GLU 126 HB2 -1.48 0.07 0.12 -0.04 2.09 0.75 2x1701 GLU 126 HB3 -0.60 0.02 0.24 -0.04 1.99 1.62 2x1701 GLU 126 HG2 -0.27 -0.08 -0.02 -0.04 2.34 1.93 2x1701 GLU 126 HG3 -0.68 0.00 -0.02 -0.04 2.34 1.61 2x1701 GLN 127 H -0.12 0.63 -0.10 -0.55 8.47 8.33 2x1701 GLN 127 HA 0.01 -0.02 0.42 -0.75 4.36 4.01 2x1701 GLN 127 HB2 -0.06 0.16 0.17 -0.04 2.15 2.38 2x1701 GLN 127 HB3 -0.04 -0.06 0.07 -0.04 2.02 1.95 2x1701 GLN 127 HG2 0.03 0.10 0.07 -0.04 2.40 2.57 2x1701 GLN 127 HG3 -0.05 -0.03 -0.03 -0.04 2.39 2.24 2x1701 GLN 127 HE21 0.10 -0.02 0.07 -0.04 6.97 7.07 2x1701 GLN 127 HE22 0.01 0.03 0.08 -0.04 7.69 7.76 2x1701 VAL 128 H -0.06 0.31 -0.45 -0.55 8.24 7.50 2x1701 VAL 128 HA 0.03 0.04 0.54 -0.75 4.13 3.99 2x1701 VAL 128 HB -0.04 0.20 0.12 -0.04 2.12 2.35 2x1701 VAL 128 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.84 2x1701 VAL 128 HG23 0.01 0.07 0.07 -0.04 0.95 1.06 2x1701 GLU 129 H -0.06 0.36 -0.14 -0.55 8.60 8.21 2x1701 GLU 129 HA -0.00 0.04 0.47 -0.75 4.29 4.05 2x1701 GLU 129 HB2 -0.09 0.20 0.24 -0.04 2.09 2.40 2x1701 GLU 129 HB3 -0.03 -0.03 -0.01 -0.04 1.99 1.88 2x1701 GLU 129 HG2 -0.04 -0.04 0.05 -0.04 2.34 2.28 2x1701 GLU 129 HG3 -0.08 0.06 0.08 -0.04 2.34 2.35 2x1701 GLU 130 H 0.02 0.46 -0.05 -0.55 8.60 8.49 2x1701 GLU 130 HA 0.10 0.05 0.41 -0.75 4.29 4.09 2x1701 GLU 130 HB2 0.09 0.04 0.13 -0.04 2.09 2.31 2x1701 GLU 130 HB3 0.15 -0.02 -0.01 -0.04 1.99 2.08 2x1701 GLU 130 HG2 0.07 -0.02 0.02 -0.04 2.34 2.36 2x1701 GLU 130 HG3 0.07 0.10 0.01 -0.04 2.34 2.48 2x1701 GLU 131 H 0.10 0.57 -0.16 -0.55 8.60 8.55 2x1701 GLU 131 HA 0.26 0.00 0.54 -0.75 4.29 4.34 2x1701 GLU 131 HB2 0.11 0.19 0.20 -0.04 2.09 2.55 2x1701 GLU 131 HB3 0.24 -0.05 -0.01 -0.04 1.99 2.13 2x1701 GLU 131 HG2 0.05 -0.09 -0.02 -0.04 2.34 2.25 2x1701 GLU 131 HG3 0.06 0.10 0.04 -0.04 2.34 2.50 2x1701 ALA 132 H 0.10 0.48 -0.23 -0.55 8.40 8.19 2x1701 ALA 132 HA 0.07 0.00 0.51 -0.75 4.34 4.18 2x1701 ALA 132 HB3 0.04 0.04 0.11 -0.04 1.41 1.56 2x1701 SER 133 H 0.11 0.48 -0.18 -0.55 8.46 8.33 2x1701 SER 133 HA 0.10 0.03 0.48 -0.75 4.49 4.35 2x1701 SER 133 HB2 0.12 0.08 0.10 -0.04 3.95 4.21 2x1701 SER 133 HB3 0.21 0.07 0.18 -0.04 3.93 4.35 2x1701 VAL 134 H 0.22 0.58 -0.06 -0.55 8.24 8.42 2x1701 VAL 134 HA 0.23 0.04 0.47 -0.75 4.13 4.12 2x1701 VAL 134 HB 0.34 0.08 0.15 -0.04 2.12 2.65 2x1701 VAL 134 HG13 0.34 -0.03 -0.17 -0.04 0.97 1.07 2x1701 VAL 134 HG23 0.32 0.05 0.02 -0.04 0.95 1.30 2x1701 LYS 135 H 0.08 0.56 -0.13 -0.55 8.42 8.38 2x1701 LYS 135 HA -0.31 -0.02 0.44 -0.75 4.32 3.67 2x1701 LYS 135 HB2 -0.29 0.11 0.16 -0.04 1.87 1.80 2x1701 LYS 135 HB3 -0.06 0.08 0.14 -0.04 1.79 1.90 2x1701 LYS 135 HG2 -0.14 0.01 -0.02 -0.04 1.46 1.28 2x1701 LYS 135 HG3 -0.18 -0.04 -0.11 -0.04 1.46 1.09 2x1701 LYS 135 HD2 -0.51 -0.08 0.06 -0.04 1.69 1.12 2x1701 LYS 135 HD3 -1.41 0.02 0.02 -0.04 1.68 0.28 2x1701 LYS 135 HE2 -0.18 -0.01 -0.01 -0.04 2.99 2.75 2x1701 LYS 135 HE3 -0.10 0.03 -0.01 -0.04 2.99 2.86 2x1701 LYS 136 H -0.03 0.49 -0.30 -0.55 8.42 8.02 2x1701 LYS 136 HA -0.09 0.00 0.39 -0.75 4.32 3.86 2x1701 LYS 136 HB2 -0.03 0.18 0.17 -0.04 1.87 2.14 2x1701 LYS 136 HB3 -0.05 0.13 0.12 -0.04 1.79 1.95 2x1701 LYS 136 HG2 -0.10 -0.05 -0.11 -0.04 1.46 1.16 2x1701 LYS 136 HG3 -0.07 -0.04 0.04 -0.04 1.46 1.35 2x1701 LYS 136 HD2 -0.03 -0.00 -0.00 -0.04 1.69 1.61 2x1701 LYS 136 HD3 -0.03 0.04 -0.01 -0.04 1.68 1.64 2x1701 LYS 136 HE2 -0.08 -0.02 -0.05 -0.04 2.99 2.80 2x1701 LYS 136 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.85 2x1701 ILE 137 H -0.17 0.36 -0.26 -0.55 8.25 7.62 2x1701 ILE 137 HA -0.31 0.07 0.57 -0.75 4.18 3.75 2x1701 ILE 137 HB -0.65 0.10 0.10 -0.04 1.89 1.40 2x1701 ILE 137 HG12 -0.48 -0.03 -0.01 -0.04 1.49 0.93 2x1701 ILE 137 HG13 -0.28 0.05 0.03 -0.04 1.21 0.97 2x1701 ILE 137 HG23 -0.98 -0.02 -0.06 -0.04 0.93 -0.17 2x1701 ILE 137 HD13 -0.83 -0.00 -0.01 -0.04 0.88 -0.00 2x1701 LEU 138 H -0.18 0.51 -0.10 -0.55 8.37 8.05 2x1701 LEU 138 HA -0.15 -0.01 0.45 -0.75 4.35 3.88 2x1701 LEU 138 HB2 -0.01 0.17 0.11 -0.04 1.64 1.87 2x1701 LEU 138 HB3 -0.14 0.12 0.15 -0.04 1.64 1.72 2x1701 LEU 138 HG 0.07 -0.06 -0.06 -0.04 1.64 1.55 2x1701 LEU 138 HD13 0.00 0.03 -0.10 -0.04 0.93 0.82 2x1701 LEU 138 HD23 -0.03 -0.02 -0.16 -0.04 0.89 0.65 2x1701 ASP 139 H -0.13 0.64 -0.14 -0.55 8.40 8.23 2x1701 ASP 139 HA -0.04 0.00 0.41 -0.75 4.63 4.25 2x1701 ASP 139 HB2 -0.10 0.15 0.08 -0.04 2.71 2.81 2x1701 ASP 139 HB3 -0.07 -0.03 0.02 -0.04 2.70 2.57 2x1701 LYS 140 H -0.12 0.31 -0.42 -0.55 8.42 7.64 2x1701 LYS 140 HA 0.01 0.06 0.59 -0.75 4.32 4.22 2x1701 LYS 140 HB2 -0.15 0.15 0.15 -0.04 1.87 1.97 2x1701 LYS 140 HB3 -0.05 -0.07 0.04 -0.04 1.79 1.68 2x1701 LYS 140 HG2 -0.14 -0.06 0.03 -0.04 1.46 1.26 2x1701 LYS 140 HG3 -0.14 0.20 0.09 -0.04 1.46 1.56 2x1701 LYS 140 HD2 -0.17 0.01 -0.01 -0.04 1.69 1.48 2x1701 LYS 140 HD3 -0.12 -0.06 0.00 -0.04 1.68 1.47 2x1701 LYS 140 HE2 -0.13 -0.04 -0.01 -0.04 2.99 2.77 2x1701 LYS 140 HE3 -0.13 0.04 -0.02 -0.04 2.99 2.85 2x1701 LEU 141 H -0.08 0.41 -0.30 -0.55 8.37 7.85 2x1701 LEU 141 HA 0.01 0.09 0.64 -0.75 4.35 4.34 2x1701 LEU 141 HB2 -0.05 0.18 0.16 -0.04 1.64 1.89 2x1701 LEU 141 HB3 0.00 -0.13 0.02 -0.04 1.64 1.48 2x1701 LEU 141 HG -0.16 0.16 -0.03 -0.04 1.64 1.57 2x1701 LEU 141 HD13 -0.19 -0.03 -0.17 -0.04 0.93 0.49 2x1701 LEU 141 HD23 0.01 -0.03 -0.05 -0.04 0.89 0.78 2x1701 LYS 142 H 0.01 0.39 -0.08 -0.55 8.42 8.18 2x1701 LYS 142 HA 0.03 0.04 0.56 -0.75 4.32 4.20 2x1701 LYS 142 HB2 0.03 0.12 0.14 -0.04 1.87 2.12 2x1701 LYS 142 HB3 0.04 -0.02 -0.01 -0.04 1.79 1.76 2x1701 LYS 142 HG2 0.03 -0.04 0.02 -0.04 1.46 1.43 2x1701 LYS 142 HG3 0.01 0.06 -0.00 -0.04 1.46 1.49 2x1701 LYS 142 HD2 -0.00 0.00 -0.04 -0.04 1.69 1.61 2x1701 LYS 142 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 2x1701 LYS 142 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2x1701 LYS 142 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.90 2x1701 PHE 143 H 0.16 0.20 -0.51 -0.55 8.34 7.64 2x1701 PHE 143 HA -0.02 0.04 0.44 -0.75 4.62 4.33 2x1701 PHE 143 HB2 -0.04 0.12 0.15 -0.04 3.15 3.35 2x1701 PHE 143 HB3 -0.04 0.17 0.11 -0.04 3.06 3.27 2x1701 PHE 143 HD2 -0.02 0.02 -0.00 -0.04 7.28 7.24 2x1701 PHE 143 HE2 -0.01 -0.02 0.01 -0.04 7.38 7.31 2x1701 PHE 143 HZ -0.01 -0.02 0.01 -0.04 7.32 7.26 2x1701 ALA 144 H 0.04 0.22 -0.61 -0.55 8.40 7.50 2x1701 ALA 144 HA -0.16 0.10 0.85 -0.75 4.34 4.38 2x1701 ALA 144 HB3 0.01 0.01 0.12 -0.04 1.41 1.50 2x1701 LYS 145 H -0.08 0.23 -0.21 -0.55 8.42 7.81 2x1701 LYS 145 HA -0.01 0.14 0.40 -0.75 4.32 4.10 2x1701 LYS 145 HB2 -0.04 -0.07 0.14 -0.04 1.87 1.86 2x1701 LYS 145 HB3 -0.01 -0.01 0.01 -0.04 1.79 1.74 2x1701 LYS 145 HG2 0.00 -0.03 0.06 -0.04 1.46 1.45 2x1701 LYS 145 HG3 -0.02 0.30 0.05 -0.04 1.46 1.75 2x1701 LYS 145 HD2 -0.02 -0.02 0.04 -0.04 1.69 1.65 2x1701 LYS 145 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.61 2x1701 LYS 145 HE2 0.01 -0.05 0.04 -0.04 2.99 2.95 2x1701 LYS 145 HE3 0.01 0.13 0.06 -0.04 2.99 3.14 2x1701 ASP 146 H -0.05 0.10 -0.02 -0.55 8.40 7.89 2x1701 ASP 146 HA -0.01 0.24 0.80 -0.75 4.63 4.90 2x1701 ASP 146 HB2 -0.03 -0.01 0.11 -0.04 2.71 2.74 2x1701 ASP 146 HB3 -0.02 0.02 0.20 -0.04 2.70 2.86 2x1701 SER 147 H -0.03 0.31 -0.59 -0.55 8.46 7.60 2x1701 SER 147 HA -0.03 0.27 0.99 -0.75 4.49 4.97 2x1701 SER 147 HB2 -0.07 0.08 -0.04 -0.04 3.95 3.87 2x1701 SER 147 HB3 -0.06 0.02 0.13 -0.04 3.93 3.98 2x1701 PRO 148 HA 0.03 0.13 0.64 -0.51 4.44 4.73 2x1701 PRO 148 HB2 -0.01 0.04 -0.02 -0.04 2.28 2.25 2x1701 PRO 148 HB3 0.01 0.08 0.11 -0.04 2.02 2.17 2x1701 PRO 148 HG2 -0.01 0.07 0.07 -0.04 2.03 2.11 2x1701 PRO 148 HG3 -0.01 0.08 -0.00 -0.04 2.03 2.07 2x1701 PRO 148 HD2 -0.02 0.06 0.25 -0.04 3.68 3.93 2x1701 PRO 148 HD3 -0.01 0.41 0.04 -0.04 3.65 4.04 2x1701 GLN 149 H 0.00 0.15 -0.10 -0.55 8.47 7.97 2x1701 GLN 149 HA 0.02 0.14 0.45 -0.75 4.36 4.22 2x1701 GLN 149 HB2 0.00 -0.03 0.08 -0.04 2.15 2.16 2x1701 GLN 149 HB3 0.02 0.06 0.02 -0.04 2.02 2.07 2x1701 GLN 149 HG2 -0.02 0.05 0.04 -0.04 2.40 2.43 2x1701 GLN 149 HG3 -0.04 0.03 0.04 -0.04 2.39 2.38 2x1701 GLN 149 HE21 -0.03 0.06 0.08 -0.04 6.97 7.04 2x1701 GLN 149 HE22 -0.04 0.03 0.03 -0.04 7.69 7.67 2x1701 ILE 150 H 0.03 0.12 -0.22 -0.55 8.25 7.64 2x1701 ILE 150 HA 0.08 0.12 0.54 -0.75 4.18 4.16 2x1701 ILE 150 HB 0.03 0.09 0.09 -0.04 1.89 2.05 2x1701 ILE 150 HG12 0.05 0.04 -0.01 -0.04 1.49 1.53 2x1701 ILE 150 HG13 0.01 -0.14 -0.00 -0.04 1.21 1.04 2x1701 ILE 150 HG23 0.11 0.02 -0.07 -0.04 0.93 0.95 2x1701 ILE 150 HD13 -0.10 0.02 0.01 -0.04 0.88 0.76 2x1701 LEU 151 H 0.06 0.30 -0.11 -0.55 8.37 8.08 2x1701 LEU 151 HA 0.10 0.04 0.45 -0.75 4.35 4.19 2x1701 LEU 151 HB2 0.03 0.13 0.18 -0.04 1.64 1.94 2x1701 LEU 151 HB3 0.06 0.06 0.15 -0.04 1.64 1.87 2x1701 LEU 151 HG -0.01 -0.01 -0.08 -0.04 1.64 1.50 2x1701 LEU 151 HD13 -0.15 -0.01 0.06 -0.04 0.93 0.79 2x1701 LEU 151 HD23 -0.03 0.01 0.04 -0.04 0.89 0.87 2x1701 PHE 152 H 0.22 0.36 -0.42 -0.55 8.34 7.94 2x1701 PHE 152 HA 0.05 0.05 0.54 -0.75 4.62 4.50 2x1701 PHE 152 HB2 0.01 0.08 0.14 -0.04 3.15 3.35 2x1701 PHE 152 HB3 0.01 0.16 0.15 -0.04 3.06 3.35 2x1701 PHE 152 HD2 0.01 0.03 -0.02 -0.04 7.28 7.26 2x1701 PHE 152 HE2 0.01 0.01 -0.00 -0.04 7.38 7.36 2x1701 PHE 152 HZ 0.01 0.00 0.00 -0.04 7.32 7.30 2x1701 MET 153 H 0.16 0.30 -0.14 -0.55 8.47 8.24 2x1701 MET 153 HA -0.09 0.05 0.51 -0.75 4.52 4.24 2x1701 MET 153 HB2 0.07 0.07 0.20 -0.04 2.15 2.45 2x1701 MET 153 HB3 0.02 -0.02 0.06 -0.04 2.03 2.04 2x1701 MET 153 HG2 0.13 -0.02 0.05 -0.04 2.63 2.74 2x1701 MET 153 HG3 0.21 0.16 0.12 -0.04 2.56 3.01 2x1701 MET 153 HE3 0.07 -0.00 -0.05 -0.04 2.10 2.07 2x1701 LEU 154 H 0.03 0.65 -0.08 -0.55 8.37 8.42 2x1701 LEU 154 HA -0.11 0.04 0.53 -0.75 4.35 4.06 2x1701 LEU 154 HB2 0.10 0.10 0.15 -0.04 1.64 1.94 2x1701 LEU 154 HB3 0.01 -0.02 -0.08 -0.04 1.64 1.51 2x1701 LEU 154 HG -0.02 0.01 -0.01 -0.04 1.64 1.58 2x1701 LEU 154 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.77 2x1701 LEU 154 HD23 -0.22 -0.01 0.01 -0.04 0.89 0.63 2x1701 ASP 155 H 0.03 0.44 -0.32 -0.55 8.40 8.00 2x1701 ASP 155 HA -0.16 -0.05 0.41 -0.75 4.63 4.07 2x1701 ASP 155 HB2 0.18 0.16 0.20 -0.04 2.71 3.21 2x1701 ASP 155 HB3 -0.15 0.26 0.16 -0.04 2.70 2.94 2x1701 LYS 156 H -0.20 0.32 -0.33 -0.55 8.42 7.65 2x1701 LYS 156 HA -0.14 0.05 0.49 -0.75 4.32 3.96 2x1701 LYS 156 HB2 -0.27 0.01 0.11 -0.04 1.87 1.68 2x1701 LYS 156 HB3 -0.16 0.17 0.16 -0.04 1.79 1.93 2x1701 LYS 156 HG2 -0.07 0.01 -0.12 -0.04 1.46 1.23 2x1701 LYS 156 HG3 -0.08 -0.02 0.02 -0.04 1.46 1.34 2x1701 LYS 156 HD2 -0.12 -0.01 0.02 -0.04 1.69 1.54 2x1701 LYS 156 HD3 -0.08 -0.01 0.01 -0.04 1.68 1.57 2x1701 LYS 156 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2x1701 LYS 156 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 2x1701 GLU 157 H -0.14 0.34 -0.16 -0.55 8.60 8.09 2x1701 GLU 157 HA -0.07 0.07 0.52 -0.75 4.29 4.05 2x1701 GLU 157 HB2 -0.15 0.08 0.19 -0.04 2.09 2.17 2x1701 GLU 157 HB3 -0.11 -0.02 0.01 -0.04 1.99 1.83 2x1701 GLU 157 HG2 -0.06 -0.02 0.04 -0.04 2.34 2.26 2x1701 GLU 157 HG3 -0.07 0.11 0.06 -0.04 2.34 2.40 2x1701 LEU 158 H -0.24 0.43 -0.18 -0.55 8.37 7.83 2x1701 LEU 158 HA -0.03 0.08 0.53 -0.75 4.35 4.17 2x1701 LEU 158 HB2 -0.54 -0.04 -0.12 -0.04 1.64 0.90 2x1701 LEU 158 HB3 -0.31 0.03 0.01 -0.04 1.64 1.32 2x1701 LEU 158 HG -0.58 0.14 0.02 -0.04 1.64 1.18 2x1701 LEU 158 HD13 -1.52 -0.03 -0.07 -0.04 0.93 -0.73 2x1701 LEU 158 HD23 -0.59 -0.01 -0.04 -0.04 0.89 0.21 2x1701 SER 159 H -0.09 0.21 -0.47 -0.55 8.46 7.56 2x1701 SER 159 HA 0.00 0.10 0.53 -0.75 4.49 4.37 2x1701 SER 159 HB2 -0.02 -0.05 0.07 -0.04 3.95 3.91 2x1701 SER 159 HB3 -0.05 -0.00 0.17 -0.04 3.93 4.00 2x1701 ALA 160 H -0.02 0.22 -0.53 -0.55 8.40 7.53 2x1701 ALA 160 HA -0.01 0.02 0.41 -0.75 4.34 4.01 2x1701 ALA 160 HB3 -0.01 0.01 0.07 -0.04 1.41 1.43 2x1701 ARG 161 H 0.06 0.25 -0.30 -0.55 8.46 7.92 2x1701 ARG 161 HA -0.04 0.06 0.76 -0.75 4.34 4.37 2x1701 ARG 161 HB2 0.02 -0.06 0.06 -0.04 1.90 1.88 2x1701 ARG 161 HB3 0.01 0.05 0.13 -0.04 1.80 1.95 2x1701 ARG 161 HG2 -0.24 0.04 -0.17 -0.04 1.67 1.26 2x1701 ARG 161 HG3 -0.18 -0.02 -0.00 -0.04 1.67 1.42 2x1701 ARG 161 HD2 -0.67 -0.03 -0.01 -0.04 3.22 2.47 2x1701 ARG 161 HD3 -1.27 0.01 0.01 -0.04 3.22 1.93 2x1701 ALA 162 H -0.05 0.20 0.13 -0.55 8.40 8.13 2x1701 ALA 162 HA -0.01 0.18 0.77 -0.75 4.34 4.52 2x1701 ALA 162 HB3 -0.01 0.03 -0.06 -0.04 1.41 1.33 2x1701 PRO 163 HA -0.05 0.00 0.52 -0.51 4.44 4.41 2x1701 PRO 163 HB2 -0.01 -0.05 -0.03 -0.04 2.28 2.16 2x1701 PRO 163 HB3 -0.01 0.03 -0.08 -0.04 2.02 1.92 2x1701 PRO 163 HG2 0.01 0.03 0.10 -0.04 2.03 2.13 2x1701 PRO 163 HG3 0.04 0.04 0.09 -0.04 2.03 2.15 2x1701 PRO 163 HD2 0.01 0.12 0.26 -0.04 3.68 4.03 2x1701 PRO 163 HD3 0.01 0.32 0.24 -0.04 3.65 4.17 2x1701 LYS 164 H -0.04 0.07 0.21 -0.55 8.42 8.11 2x1701 LYS 164 HA -0.02 0.23 0.60 -0.75 4.32 4.38 2x1701 LYS 164 HB2 -0.03 -0.04 0.10 -0.04 1.87 1.85 2x1701 LYS 164 HB3 -0.02 0.02 0.05 -0.04 1.79 1.79 2x1701 LYS 164 HG2 -0.03 0.04 -0.02 -0.04 1.46 1.42 2x1701 LYS 164 HG3 -0.04 0.10 0.00 -0.04 1.46 1.48 2x1701 LYS 164 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.60 2x1701 LYS 164 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 2x1701 LYS 164 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 2x1701 LYS 164 HE3 -0.05 0.04 0.02 -0.04 2.99 2.96 2x1701 LEU 165 H -0.03 -0.01 0.00 -0.55 8.37 7.79 2x1701 LEU 165 HA -0.02 0.13 0.48 -0.75 4.35 4.19 2x1701 LEU 165 HB2 -0.03 -0.03 0.09 -0.04 1.64 1.63 2x1701 LEU 165 HB3 -0.03 0.04 0.08 -0.04 1.64 1.69 2x1701 LEU 165 HG -0.02 -0.02 -0.14 -0.04 1.64 1.42 2x1701 LEU 165 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.86 2x1701 LEU 165 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.79 2x1701 PRO 166 HA -0.00 0.02 0.25 -0.51 4.44 4.20 2x1701 PRO 166 HB2 0.01 0.07 -0.02 -0.04 2.28 2.30 2x1701 PRO 166 HB3 0.02 0.04 0.02 -0.04 2.02 2.05 2x1701 PRO 166 HG2 0.01 0.11 -0.03 -0.04 2.03 2.09 2x1701 PRO 166 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 2x1701 PRO 166 HD2 -0.01 0.18 -0.52 -0.04 3.68 3.29 2x1701 PRO 166 HD3 -0.02 0.00 0.05 -0.04 3.65 3.64 2x1701 GLY 167 H -0.00 0.17 -0.36 -0.55 8.43 7.70 2x1701 GLY 167 HA2 0.00 0.11 0.33 -0.51 4.01 3.94 2x1701 GLY 167 HA3 -0.00 0.01 0.27 -0.51 4.01 3.78 2x1701 LEU 168 H -0.01 0.41 -0.39 -0.55 8.37 7.84 2x1701 LEU 168 HA -0.00 0.18 0.95 -0.75 4.35 4.73 2x1701 LEU 168 HB2 -0.01 0.07 0.08 -0.04 1.64 1.74 2x1701 LEU 168 HB3 -0.01 -0.08 0.06 -0.04 1.64 1.57 2x1701 LEU 168 HG -0.01 0.03 -0.15 -0.04 1.64 1.47 2x1701 LEU 168 HD13 -0.01 -0.04 -0.01 -0.04 0.93 0.82 2x1701 LEU 168 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 2x1701 LEU 169 H -0.00 0.16 -0.03 -0.55 8.37 7.95 2x1701 LEU 169 HA -0.01 0.08 0.45 -0.75 4.35 4.12 2x1701 LEU 169 HB2 -0.00 0.15 0.06 -0.04 1.64 1.80 2x1701 LEU 169 HB3 -0.00 -0.22 0.21 -0.04 1.64 1.58 2x1701 LEU 169 HG -0.01 -0.03 0.01 -0.04 1.64 1.58 2x1701 LEU 169 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.79 2x1701 LEU 169 HD23 -0.01 0.04 -0.11 -0.04 0.89 0.76 2x1701 MET 170 H -0.00 0.07 0.10 -0.55 8.47 8.09 2x1701 MET 170 HA 0.00 0.02 0.47 -0.75 4.52 4.25 2x1701 MET 170 HB2 0.00 -0.02 0.17 -0.04 2.15 2.26 2x1701 MET 170 HB3 0.00 0.02 0.07 -0.04 2.03 2.08 2x1701 MET 170 HG2 0.00 0.01 -0.03 -0.04 2.63 2.57 2x1701 MET 170 HG3 0.00 0.01 0.06 -0.04 2.56 2.59 2x1701 MET 170 HE3 0.00 0.00 -0.00 -0.04 2.10 2.06 2x1701 GLN 171 H 0.00 0.11 0.09 -0.55 8.47 8.13 2x1701 GLN 171 HA 0.00 0.02 0.17 -0.75 4.36 3.80 2x1701 GLN 171 HB2 0.01 0.14 -0.13 -0.04 2.15 2.13 2x1701 GLN 171 HB3 0.01 0.00 0.06 -0.04 2.02 2.06 2x1701 GLN 171 HG2 0.00 0.01 0.01 -0.04 2.40 2.39 2x1701 GLN 171 HG3 0.01 -0.05 -0.09 -0.04 2.39 2.21 2x1701 GLN 171 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 2x1701 GLN 171 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61