============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. HIS 3 0.900 -16.215 -66.787 -10.636 -99.200 -91.000 HIS 12 0.900 -31.835 -56.491 -24.276 -99.200 -91.000 PHE 13 1.000 -24.986 -57.655 -27.004 -99.200 -91.000 HIS 22 0.900 -27.615 -39.631 -37.364 -99.200 -91.000 PHE 24 1.000 -25.156 -44.092 -32.526 -99.200 -91.000 PHE 35 1.000 -17.256 -70.986 -18.561 -99.200 -91.000 PHE 40 1.000 -21.799 -67.662 -33.066 -99.200 -91.000 PHE 53 1.000 -22.395 -43.825 -36.890 -99.200 -91.000 PHE 62 1.000 -22.918 -53.143 -30.052 -99.200 -91.000 PHE 66 1.000 -19.823 -63.970 -24.474 -99.200 -91.000 TYR 69 0.840 -8.317 -64.317 -19.555 -99.200 -91.000 TYR 76 0.840 -10.098 -57.326 -13.339 -99.200 -91.000 PHE 77 1.000 -11.646 -58.821 -18.691 -99.200 -91.000 TYR 85 0.840 -16.018 -56.199 -18.235 -99.200 -91.000 TRP 87 1.040 -16.258 -52.272 -21.818 -99.200 -91.000 TRP6 87 1.020 -16.169 -50.971 -23.795 -99.200 -91.000 HIS 88 0.900 -15.736 -46.012 -18.275 -99.200 -91.000 PHE 91 1.000 -13.079 -47.201 -30.367 -99.200 -91.000 PHE 93 1.000 -11.668 -44.375 -35.852 -99.200 -91.000 TYR 115 0.840 -30.591 -58.607 -18.887 -99.200 -91.000 HIS 116 0.900 -22.138 -54.854 -23.899 -99.200 -91.000 PHE 120 1.000 -18.693 -45.393 -30.947 -99.200 -91.000 TYR 121 0.840 -21.723 -40.450 -25.878 -99.200 -91.000 PHE 125 1.000 -15.665 -41.088 -37.159 -99.200 -91.000 TRP 139 1.040 -13.236 -52.834 -36.243 -99.200 -91.000 TRP6 139 1.020 -11.871 -50.911 -36.083 -99.200 -91.000 TYR 162 0.840 -3.105 -51.445 -38.627 -99.200 -91.000 TYR 171 0.840 -10.116 -44.598 -40.654 -99.200 -91.000 PHE 175 1.000 -10.261 -50.335 -30.782 -99.200 -91.000 TYR 179 0.840 -10.425 -54.020 -20.703 -99.200 -91.000 TRP 191 1.040 3.397 -59.494 -19.139 -99.200 -91.000 TRP6 191 1.020 3.275 -60.357 -21.336 -99.200 -91.000 HIS 192 0.900 -4.095 -61.124 -19.602 -99.200 -91.000 PHE 193 1.000 1.320 -60.369 -26.229 -99.200 -91.000 HIS 196 0.900 -9.644 -59.037 -28.708 -99.200 -91.000 TRP 211 1.040 -23.927 -54.484 -37.277 -99.200 -91.000 TRP6 211 1.020 -24.949 -52.374 -36.964 -99.200 -91.000 HIS 216 0.900 -12.644 -68.328 -31.467 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fl1C1 SER 4 HA -0.03 0.01 0.25 -0.75 4.49 3.97 2fl1C1 SER 4 HB2 0.06 0.08 -0.17 -0.04 3.95 3.88 2fl1C1 SER 4 HB3 0.02 -0.03 -0.08 -0.04 3.93 3.79 2fl1C1 ALA 5 H 0.15 0.48 0.19 -0.55 8.40 8.67 2fl1C1 ALA 5 HA -0.05 0.15 0.91 -0.75 4.34 4.60 2fl1C1 ALA 5 HB3 0.16 0.01 0.01 -0.04 1.41 1.55 2fl1C1 HIS 6 H -0.25 0.18 0.10 -0.55 8.41 7.90 2fl1C1 HIS 6 HA 0.02 0.09 0.26 -0.75 4.63 4.24 2fl1C1 HIS 6 HB2 0.03 0.08 -0.12 -0.04 3.26 3.20 2fl1C1 HIS 6 HB3 0.00 0.09 0.10 -0.04 3.20 3.35 2fl1C1 HIS 6 HD2 0.03 -0.06 -0.24 -0.04 6.97 6.66 2fl1C1 HIS 6 HE1 -0.03 -0.02 0.06 -0.04 7.75 7.72 2fl1C1 GLY 7 H 0.04 0.07 -0.38 -0.55 8.43 7.61 2fl1C1 GLY 7 HA2 0.05 0.00 0.16 -0.51 4.01 3.72 2fl1C1 GLY 7 HA3 0.06 0.03 0.34 -0.51 4.01 3.94 2fl1C1 LEU 8 H 0.15 0.31 -0.45 -0.55 8.37 7.83 2fl1C1 LEU 8 HA 0.10 0.17 0.92 -0.75 4.35 4.78 2fl1C1 LEU 8 HB2 0.26 0.03 0.03 -0.04 1.64 1.92 2fl1C1 LEU 8 HB3 0.03 -0.02 0.01 -0.04 1.64 1.63 2fl1C1 LEU 8 HG 0.08 0.22 -0.25 -0.04 1.64 1.64 2fl1C1 LEU 8 HD13 -0.16 -0.02 -0.03 -0.04 0.93 0.68 2fl1C1 LEU 8 HD23 -0.03 -0.00 -0.14 -0.04 0.89 0.68 2fl1C1 THR 9 H 0.16 0.23 0.16 -0.55 8.28 8.28 2fl1C1 THR 9 HA 0.10 0.20 0.86 -0.75 4.39 4.79 2fl1C1 THR 9 HB 0.05 -0.03 0.14 -0.04 4.32 4.44 2fl1C1 THR 9 HG23 0.05 0.04 -0.17 -0.04 1.22 1.10 2fl1C1 ASP 10 H 0.05 0.20 0.14 -0.55 8.40 8.24 2fl1C1 ASP 10 HA 0.35 0.05 0.70 -0.75 4.63 4.97 2fl1C1 ASP 10 HB2 0.13 -0.00 0.20 -0.04 2.71 3.00 2fl1C1 ASP 10 HB3 0.03 0.01 0.10 -0.04 2.70 2.79 2fl1C1 ASP 11 H 0.11 0.04 -0.53 -0.55 8.40 7.47 2fl1C1 ASP 11 HA 0.11 0.23 0.75 -0.75 4.63 4.96 2fl1C1 ASP 11 HB2 0.05 0.01 -0.13 -0.04 2.71 2.60 2fl1C1 ASP 11 HB3 0.05 -0.05 0.14 -0.04 2.70 2.80 2fl1C1 MET 12 H 0.16 0.51 0.26 -0.55 8.47 8.86 2fl1C1 MET 12 HA 0.07 0.31 1.09 -0.75 4.52 5.24 2fl1C1 MET 12 HB2 0.17 -0.06 0.02 -0.04 2.15 2.24 2fl1C1 MET 12 HB3 0.07 0.13 0.15 -0.04 2.03 2.33 2fl1C1 MET 12 HG2 0.08 0.01 -0.08 -0.04 2.63 2.60 2fl1C1 MET 12 HG3 0.12 0.05 -0.05 -0.04 2.56 2.63 2fl1C1 MET 12 HE3 0.03 0.03 -0.14 -0.04 2.10 1.98 2fl1C1 THR 13 H 0.03 0.43 0.47 -0.55 8.28 8.65 2fl1C1 THR 13 HA 0.06 0.27 1.24 -0.75 4.39 5.21 2fl1C1 THR 13 HB 0.01 0.02 0.31 -0.04 4.32 4.62 2fl1C1 THR 13 HG23 0.02 -0.01 0.02 -0.04 1.22 1.21 2fl1C1 MET 14 H 0.00 0.42 0.42 -0.55 8.47 8.77 2fl1C1 MET 14 HA -0.17 0.21 1.07 -0.75 4.52 4.87 2fl1C1 MET 14 HB2 -0.15 -0.09 -0.14 -0.04 2.15 1.73 2fl1C1 MET 14 HB3 -0.54 0.08 0.01 -0.04 2.03 1.53 2fl1C1 MET 14 HG2 0.22 0.03 -0.23 -0.04 2.63 2.61 2fl1C1 MET 14 HG3 0.16 0.10 -0.38 -0.04 2.56 2.39 2fl1C1 MET 14 HE3 0.02 0.02 -0.24 -0.04 2.10 1.86 2fl1C1 HIS 15 H -0.34 0.63 0.43 -0.55 8.41 8.59 2fl1C1 HIS 15 HA -0.10 0.22 1.10 -0.75 4.63 5.10 2fl1C1 HIS 15 HB2 -0.05 -0.01 0.04 -0.04 3.26 3.20 2fl1C1 HIS 15 HB3 0.04 -0.06 0.18 -0.04 3.20 3.33 2fl1C1 HIS 15 HD2 0.25 -0.06 -0.10 -0.04 6.97 7.02 2fl1C1 HIS 15 HE1 0.08 -0.06 0.11 -0.04 7.75 7.84 2fl1C1 PHE 16 H -0.26 0.53 0.22 -0.55 8.34 8.28 2fl1C1 PHE 16 HA 0.08 0.42 1.21 -0.75 4.62 5.58 2fl1C1 PHE 16 HB2 -0.06 -0.12 -0.12 -0.04 3.15 2.81 2fl1C1 PHE 16 HB3 0.28 0.01 -0.10 -0.04 3.06 3.20 2fl1C1 PHE 16 HD2 0.02 -0.01 -0.29 -0.04 7.28 6.97 2fl1C1 PHE 16 HE2 -0.21 0.12 -0.28 -0.04 7.38 6.97 2fl1C1 PHE 16 HZ -0.07 0.01 -0.22 -0.04 7.32 7.00 2fl1C1 ARG 17 H 0.29 0.38 0.25 -0.55 8.46 8.83 2fl1C1 ARG 17 HA 0.12 0.24 0.90 -0.75 4.34 4.85 2fl1C1 ARG 17 HB2 0.08 0.04 0.05 -0.04 1.90 2.02 2fl1C1 ARG 17 HB3 0.09 -0.02 0.19 -0.04 1.80 2.02 2fl1C1 ARG 17 HG2 0.07 0.04 -0.29 -0.04 1.67 1.45 2fl1C1 ARG 17 HG3 0.09 -0.01 0.05 -0.04 1.67 1.75 2fl1C1 ARG 17 HD2 0.08 -0.01 -0.01 -0.04 3.22 3.24 2fl1C1 ARG 17 HD3 0.06 -0.02 -0.01 -0.04 3.22 3.20 2fl1C1 MET 18 H 0.18 0.91 0.44 -0.55 8.47 9.47 2fl1C1 MET 18 HA 0.05 0.38 1.16 -0.75 4.52 5.35 2fl1C1 MET 18 HB2 0.16 -0.00 -0.13 -0.04 2.15 2.14 2fl1C1 MET 18 HB3 0.32 -0.10 0.05 -0.04 2.03 2.26 2fl1C1 MET 18 HG2 0.04 0.03 -0.46 -0.04 2.63 2.21 2fl1C1 MET 18 HG3 0.01 0.01 -0.29 -0.04 2.56 2.25 2fl1C1 MET 18 HE3 -0.25 0.01 -0.22 -0.04 2.10 1.60 2fl1C1 GLU 19 H -0.07 0.60 0.43 -0.55 8.60 9.01 2fl1C1 GLU 19 HA -0.13 0.19 1.10 -0.75 4.29 4.69 2fl1C1 GLU 19 HB2 -0.06 0.01 0.23 -0.04 2.09 2.22 2fl1C1 GLU 19 HB3 -0.07 -0.00 0.12 -0.04 1.99 2.00 2fl1C1 GLU 19 HG2 -0.01 0.00 0.04 -0.04 2.34 2.33 2fl1C1 GLU 19 HG3 -0.00 -0.02 -0.18 -0.04 2.34 2.09 2fl1C1 GLY 20 H -0.64 0.63 0.44 -0.55 8.43 8.32 2fl1C1 GLY 20 HA2 -0.59 0.15 0.82 -0.51 4.01 3.88 2fl1C1 GLY 20 HA3 -0.82 -0.02 0.42 -0.51 4.01 3.08 2fl1C1 CYS 21 H 0.13 0.47 0.30 -0.55 8.50 8.85 2fl1C1 CYS 21 HA 0.41 0.38 0.58 -0.75 4.58 5.20 2fl1C1 CYS 21 HB2 0.17 0.11 -0.14 -0.04 2.97 3.06 2fl1C1 CYS 21 HB3 0.36 -0.03 0.00 -0.04 2.97 3.25 2fl1C1 VAL 22 H 0.56 0.70 0.17 -0.55 8.24 9.12 2fl1C1 VAL 22 HA 0.29 0.20 1.11 -0.75 4.13 4.97 2fl1C1 VAL 22 HB 0.18 0.08 0.07 -0.04 2.12 2.41 2fl1C1 VAL 22 HG13 0.19 -0.02 -0.23 -0.04 0.97 0.86 2fl1C1 VAL 22 HG23 -0.15 -0.01 -0.22 -0.04 0.95 0.54 2fl1C1 ASP 23 H 0.20 0.57 0.26 -0.55 8.40 8.87 2fl1C1 ASP 23 HA 0.13 0.03 0.41 -0.75 4.63 4.45 2fl1C1 ASP 23 HB2 0.21 0.11 -0.19 -0.04 2.71 2.80 2fl1C1 ASP 23 HB3 0.14 0.07 0.25 -0.04 2.70 3.12 2fl1C1 GLY 24 H 0.17 0.09 -0.36 -0.55 8.43 7.79 2fl1C1 GLY 24 HA2 0.11 -0.01 0.25 -0.51 4.01 3.86 2fl1C1 GLY 24 HA3 0.12 0.16 0.56 -0.51 4.01 4.33 2fl1C1 HIS 25 H 0.33 0.67 -0.46 -0.55 8.41 8.40 2fl1C1 HIS 25 HA 0.17 0.10 0.76 -0.75 4.63 4.90 2fl1C1 HIS 25 HB2 0.18 0.02 0.09 -0.04 3.26 3.51 2fl1C1 HIS 25 HB3 0.32 -0.06 0.23 -0.04 3.20 3.65 2fl1C1 HIS 25 HD2 0.35 -0.13 -0.25 -0.04 6.97 6.89 2fl1C1 HIS 25 HE1 0.04 -0.00 -0.07 -0.04 7.75 7.67 2fl1C1 LYS 26 H -0.04 0.16 0.22 -0.55 8.42 8.21 2fl1C1 LYS 26 HA 0.18 0.17 0.73 -0.75 4.32 4.65 2fl1C1 LYS 26 HB2 0.00 -0.04 0.11 -0.04 1.87 1.90 2fl1C1 LYS 26 HB3 0.03 -0.00 0.11 -0.04 1.79 1.88 2fl1C1 LYS 26 HG2 0.07 0.01 0.02 -0.04 1.46 1.52 2fl1C1 LYS 26 HG3 0.05 0.06 0.04 -0.04 1.46 1.58 2fl1C1 LYS 26 HD2 0.02 -0.01 0.03 -0.04 1.69 1.68 2fl1C1 LYS 26 HD3 0.02 -0.00 0.02 -0.04 1.68 1.68 2fl1C1 LYS 26 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 2fl1C1 LYS 26 HE3 0.03 0.02 0.02 -0.04 2.99 3.02 2fl1C1 PHE 27 H -0.12 0.45 0.33 -0.55 8.34 8.45 2fl1C1 PHE 27 HA 0.11 0.10 0.37 -0.75 4.62 4.44 2fl1C1 PHE 27 HB2 0.21 0.02 0.07 -0.04 3.15 3.40 2fl1C1 PHE 27 HB3 0.32 0.23 -0.15 -0.04 3.06 3.42 2fl1C1 PHE 27 HD2 0.33 0.12 -0.38 -0.04 7.28 7.31 2fl1C1 PHE 27 HE2 0.23 -0.07 -0.27 -0.04 7.38 7.24 2fl1C1 PHE 27 HZ 0.15 -0.01 -0.21 -0.04 7.32 7.21 2fl1C1 VAL 28 H 0.22 0.53 0.35 -0.55 8.24 8.79 2fl1C1 VAL 28 HA 0.05 0.36 1.21 -0.75 4.13 4.99 2fl1C1 VAL 28 HB 0.08 -0.08 0.11 -0.04 2.12 2.19 2fl1C1 VAL 28 HG13 0.07 0.01 -0.12 -0.04 0.97 0.89 2fl1C1 VAL 28 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.85 2fl1C1 ILE 29 H 0.18 0.73 0.39 -0.55 8.25 9.00 2fl1C1 ILE 29 HA 0.11 0.15 1.21 -0.75 4.18 4.90 2fl1C1 ILE 29 HB 0.36 -0.03 0.03 -0.04 1.89 2.21 2fl1C1 ILE 29 HG12 0.23 -0.01 -0.15 -0.04 1.49 1.52 2fl1C1 ILE 29 HG13 0.52 -0.04 -0.41 -0.04 1.21 1.24 2fl1C1 ILE 29 HG23 -0.07 0.01 -0.23 -0.04 0.93 0.60 2fl1C1 ILE 29 HD13 0.49 -0.00 -0.19 -0.04 0.88 1.14 2fl1C1 GLU 30 H 0.00 0.51 0.42 -0.55 8.60 8.99 2fl1C1 GLU 30 HA 0.06 0.28 0.84 -0.75 4.29 4.72 2fl1C1 GLU 30 HB2 0.05 -0.05 0.13 -0.04 2.09 2.18 2fl1C1 GLU 30 HB3 0.07 0.06 0.22 -0.04 1.99 2.30 2fl1C1 GLU 30 HG2 0.08 0.11 0.26 -0.04 2.34 2.75 2fl1C1 GLU 30 HG3 0.08 -0.11 -0.24 -0.04 2.34 2.02 2fl1C1 GLY 31 H -0.02 0.52 0.42 -0.55 8.43 8.81 2fl1C1 GLY 31 HA2 -0.03 0.04 0.55 -0.51 4.01 4.06 2fl1C1 GLY 31 HA3 -0.08 0.15 0.66 -0.51 4.01 4.22 2fl1C1 ASN 32 H 0.07 0.59 0.49 -0.55 8.53 9.13 2fl1C1 ASN 32 HA 0.14 0.16 0.67 -0.75 4.76 4.97 2fl1C1 ASN 32 HB2 0.08 0.13 0.40 -0.04 2.88 3.45 2fl1C1 ASN 32 HB3 0.12 0.00 -0.08 -0.04 2.79 2.79 2fl1C1 ASN 32 HD21 0.03 -0.04 -0.02 -0.04 7.03 6.96 2fl1C1 ASN 32 HD22 0.04 0.04 0.08 -0.04 7.74 7.86 2fl1C1 GLY 33 H 0.08 0.37 0.48 -0.55 8.43 8.81 2fl1C1 GLY 33 HA2 0.09 0.03 0.55 -0.51 4.01 4.16 2fl1C1 GLY 33 HA3 0.18 0.21 0.67 -0.51 4.01 4.55 2fl1C1 ASN 34 H 0.12 0.50 0.47 -0.55 8.53 9.07 2fl1C1 ASN 34 HA 0.10 0.32 0.99 -0.75 4.76 5.41 2fl1C1 ASN 34 HB2 0.03 0.07 0.15 -0.04 2.88 3.09 2fl1C1 ASN 34 HB3 0.02 0.01 0.01 -0.04 2.79 2.79 2fl1C1 ASN 34 HD21 -0.45 -0.04 -0.06 -0.04 7.03 6.44 2fl1C1 ASN 34 HD22 -0.10 0.06 -0.16 -0.04 7.74 7.50 2fl1C1 GLY 35 H 0.19 0.59 0.38 -0.55 8.43 9.04 2fl1C1 GLY 35 HA2 0.26 0.06 0.53 -0.51 4.01 4.35 2fl1C1 GLY 35 HA3 0.15 0.05 0.50 -0.51 4.01 4.19 2fl1C1 ASN 36 H 0.30 0.62 0.23 -0.55 8.53 9.14 2fl1C1 ASN 36 HA 0.24 0.22 0.84 -0.75 4.76 5.30 2fl1C1 ASN 36 HB2 0.16 0.13 0.11 -0.04 2.88 3.24 2fl1C1 ASN 36 HB3 0.18 -0.06 0.21 -0.04 2.79 3.07 2fl1C1 ASN 36 HD21 0.13 -0.04 0.01 -0.04 7.03 7.09 2fl1C1 ASN 36 HD22 0.11 0.03 0.05 -0.04 7.74 7.90 2fl1C1 PRO 37 HA -0.13 0.02 0.42 -0.51 4.44 4.23 2fl1C1 PRO 37 HB2 -0.64 0.10 -0.05 -0.04 2.28 1.65 2fl1C1 PRO 37 HB3 -0.84 -0.01 -0.17 -0.04 2.02 0.95 2fl1C1 PRO 37 HG2 -0.22 0.02 0.04 -0.04 2.03 1.83 2fl1C1 PRO 37 HG3 -0.26 0.03 0.00 -0.04 2.03 1.76 2fl1C1 PRO 37 HD2 0.16 0.19 0.21 -0.04 3.68 4.20 2fl1C1 PRO 37 HD3 0.03 0.10 -0.19 -0.04 3.65 3.55 2fl1C1 PHE 38 H 0.18 0.14 -0.21 -0.55 8.34 7.89 2fl1C1 PHE 38 HA 0.05 0.15 0.38 -0.75 4.62 4.45 2fl1C1 PHE 38 HB2 0.04 -0.02 0.00 -0.04 3.15 3.14 2fl1C1 PHE 38 HB3 0.04 0.03 0.10 -0.04 3.06 3.20 2fl1C1 PHE 38 HD2 0.03 -0.01 -0.08 -0.04 7.28 7.18 2fl1C1 PHE 38 HE2 0.02 -0.01 -0.31 -0.04 7.38 7.04 2fl1C1 PHE 38 HZ 0.03 0.09 -0.06 -0.04 7.32 7.34 2fl1C1 LYS 39 H 0.17 0.28 -0.67 -0.55 8.42 7.65 2fl1C1 LYS 39 HA 0.14 0.18 0.84 -0.75 4.32 4.73 2fl1C1 LYS 39 HB2 0.12 0.01 0.05 -0.04 1.87 2.01 2fl1C1 LYS 39 HB3 0.09 0.00 0.13 -0.04 1.79 1.97 2fl1C1 LYS 39 HG2 0.12 0.08 -0.08 -0.04 1.46 1.55 2fl1C1 LYS 39 HG3 0.15 -0.09 -0.19 -0.04 1.46 1.29 2fl1C1 LYS 39 HD2 0.09 0.00 -0.00 -0.04 1.69 1.74 2fl1C1 LYS 39 HD3 0.08 0.01 0.01 -0.04 1.68 1.73 2fl1C1 LYS 39 HE2 0.07 0.01 -0.02 -0.04 2.99 3.01 2fl1C1 LYS 39 HE3 0.08 -0.02 -0.03 -0.04 2.99 2.98 2fl1C1 GLY 40 H 0.12 0.48 -0.31 -0.55 8.43 8.17 2fl1C1 GLY 40 HA2 0.19 -0.14 -0.21 -0.51 4.01 3.34 2fl1C1 GLY 40 HA3 0.15 0.10 0.21 -0.51 4.01 3.96 2fl1C1 LYS 41 H 0.21 0.30 -0.17 -0.55 8.42 8.20 2fl1C1 LYS 41 HA -0.09 0.43 1.08 -0.75 4.32 4.99 2fl1C1 LYS 41 HB2 -0.27 0.02 0.07 -0.04 1.87 1.65 2fl1C1 LYS 41 HB3 -0.46 0.11 -0.10 -0.04 1.79 1.30 2fl1C1 LYS 41 HG2 0.06 -0.03 0.02 -0.04 1.46 1.47 2fl1C1 LYS 41 HG3 0.15 -0.13 0.02 -0.04 1.46 1.45 2fl1C1 LYS 41 HD2 0.05 0.00 -0.04 -0.04 1.69 1.66 2fl1C1 LYS 41 HD3 -0.11 0.06 -0.02 -0.04 1.68 1.56 2fl1C1 LYS 41 HE2 0.09 -0.03 0.02 -0.04 2.99 3.03 2fl1C1 LYS 41 HE3 0.15 -0.03 -0.01 -0.04 2.99 3.06 2fl1C1 GLN 42 H -0.26 0.51 0.31 -0.55 8.47 8.49 2fl1C1 GLN 42 HA -0.07 0.17 1.03 -0.75 4.36 4.73 2fl1C1 GLN 42 HB2 -0.56 0.03 -0.13 -0.04 2.15 1.44 2fl1C1 GLN 42 HB3 -1.55 -0.02 -0.31 -0.04 2.02 0.10 2fl1C1 GLN 42 HG2 -0.28 0.03 -0.10 -0.04 2.40 2.01 2fl1C1 GLN 42 HG3 -0.27 -0.08 -0.23 -0.04 2.39 1.77 2fl1C1 GLN 42 HE21 0.06 0.12 -0.44 -0.04 6.97 6.68 2fl1C1 GLN 42 HE22 -0.03 -0.02 -0.26 -0.04 7.69 7.34 2fl1C1 PHE 43 H 0.20 0.74 0.41 -0.55 8.34 9.13 2fl1C1 PHE 43 HA -0.07 0.22 1.09 -0.75 4.62 5.11 2fl1C1 PHE 43 HB2 -0.03 -0.05 0.26 -0.04 3.15 3.28 2fl1C1 PHE 43 HB3 -0.03 -0.00 0.10 -0.04 3.06 3.08 2fl1C1 PHE 43 HD2 -0.03 0.07 -0.01 -0.04 7.28 7.27 2fl1C1 PHE 43 HE2 -0.02 -0.01 -0.10 -0.04 7.38 7.21 2fl1C1 PHE 43 HZ -0.03 -0.01 -0.07 -0.04 7.32 7.17 2fl1C1 ILE 44 H -0.05 0.79 0.40 -0.55 8.25 8.84 2fl1C1 ILE 44 HA -0.03 0.26 1.15 -0.75 4.18 4.81 2fl1C1 ILE 44 HB -0.27 -0.11 0.07 -0.04 1.89 1.54 2fl1C1 ILE 44 HG12 -0.13 0.06 -0.32 -0.04 1.49 1.07 2fl1C1 ILE 44 HG13 -0.15 -0.07 -0.45 -0.04 1.21 0.50 2fl1C1 ILE 44 HG23 -0.80 0.00 -0.20 -0.04 0.93 -0.12 2fl1C1 ILE 44 HD13 -0.23 0.00 -0.21 -0.04 0.88 0.40 2fl1C1 ASN 45 H -0.09 0.75 0.42 -0.55 8.53 9.07 2fl1C1 ASN 45 HA -0.20 0.21 1.08 -0.75 4.76 5.10 2fl1C1 ASN 45 HB2 -0.05 -0.04 0.20 -0.04 2.88 2.95 2fl1C1 ASN 45 HB3 -0.09 0.02 0.05 -0.04 2.79 2.73 2fl1C1 ASN 45 HD21 0.02 -0.01 -0.10 -0.04 7.03 6.90 2fl1C1 ASN 45 HD22 0.01 0.01 -0.08 -0.04 7.74 7.64 2fl1C1 LEU 46 H -0.57 0.66 0.37 -0.55 8.37 8.29 2fl1C1 LEU 46 HA -0.42 0.27 1.10 -0.75 4.35 4.55 2fl1C1 LEU 46 HB2 -1.76 -0.06 -0.02 -0.04 1.64 -0.24 2fl1C1 LEU 46 HB3 -0.96 -0.01 -0.07 -0.04 1.64 0.57 2fl1C1 LEU 46 HG -0.85 -0.06 -0.42 -0.04 1.64 0.27 2fl1C1 LEU 46 HD13 -1.38 -0.01 -0.24 -0.04 0.93 -0.73 2fl1C1 LEU 46 HD23 -0.81 0.03 -0.28 -0.04 0.89 -0.21 2fl1C1 CYS 47 H -0.30 0.59 0.37 -0.55 8.50 8.60 2fl1C1 CYS 47 HA -0.22 0.17 1.00 -0.75 4.58 4.78 2fl1C1 CYS 47 HB2 -0.11 0.01 -0.14 -0.04 2.97 2.68 2fl1C1 CYS 47 HB3 -0.08 0.01 0.08 -0.04 2.97 2.94 2fl1C1 VAL 48 H -0.01 0.65 0.31 -0.55 8.24 8.64 2fl1C1 VAL 48 HA 0.10 0.06 0.64 -0.75 4.13 4.17 2fl1C1 VAL 48 HB 0.09 -0.06 0.25 -0.04 2.12 2.36 2fl1C1 VAL 48 HG13 0.14 -0.03 -0.22 -0.04 0.97 0.82 2fl1C1 VAL 48 HG23 0.24 0.01 -0.01 -0.04 0.95 1.15 2fl1C1 ILE 49 H 0.09 0.48 0.54 -0.55 8.25 8.81 2fl1C1 ILE 49 HA 0.05 0.18 0.92 -0.75 4.18 4.57 2fl1C1 ILE 49 HB 0.05 -0.03 0.15 -0.04 1.89 2.02 2fl1C1 ILE 49 HG12 0.07 0.01 -0.01 -0.04 1.49 1.52 2fl1C1 ILE 49 HG13 0.08 0.01 -0.14 -0.04 1.21 1.12 2fl1C1 ILE 49 HG23 0.03 0.04 -0.03 -0.04 0.93 0.93 2fl1C1 ILE 49 HD13 0.06 -0.01 -0.06 -0.04 0.88 0.83 2fl1C1 GLU 50 H 0.13 0.32 0.16 -0.55 8.60 8.66 2fl1C1 GLU 50 HA 0.08 0.12 0.63 -0.75 4.29 4.37 2fl1C1 GLU 50 HB2 0.09 -0.13 0.13 -0.04 2.09 2.15 2fl1C1 GLU 50 HB3 0.07 0.03 0.04 -0.04 1.99 2.09 2fl1C1 GLU 50 HG2 0.05 0.22 0.19 -0.04 2.34 2.75 2fl1C1 GLU 50 HG3 0.06 -0.05 -0.35 -0.04 2.34 1.96 2fl1C1 GLY 51 H 0.09 0.19 0.15 -0.55 8.43 8.31 2fl1C1 GLY 51 HA2 0.09 0.06 0.32 -0.51 4.01 3.97 2fl1C1 GLY 51 HA3 0.24 0.26 0.77 -0.51 4.01 4.78 2fl1C1 GLY 52 H 0.10 0.00 -0.11 -0.55 8.43 7.88 2fl1C1 GLY 52 HA2 0.05 0.01 0.53 -0.51 4.01 4.08 2fl1C1 GLY 52 HA3 0.06 0.02 0.25 -0.51 4.01 3.83 2fl1C1 PRO 53 HA -0.03 -0.09 0.40 -0.51 4.44 4.22 2fl1C1 PRO 53 HB2 -0.08 0.09 -0.06 -0.04 2.28 2.19 2fl1C1 PRO 53 HB3 -0.03 0.01 0.04 -0.04 2.02 2.00 2fl1C1 PRO 53 HG2 -0.06 0.05 0.05 -0.04 2.03 2.04 2fl1C1 PRO 53 HG3 -0.03 0.03 0.04 -0.04 2.03 2.02 2fl1C1 PRO 53 HD2 0.02 0.11 0.41 -0.04 3.68 4.18 2fl1C1 PRO 53 HD3 0.01 0.08 0.01 -0.04 3.65 3.70 2fl1C1 LEU 54 H -0.18 -0.01 0.10 -0.55 8.37 7.73 2fl1C1 LEU 54 HA -0.57 0.21 0.44 -0.75 4.35 3.67 2fl1C1 LEU 54 HB2 -0.63 0.01 0.08 -0.04 1.64 1.05 2fl1C1 LEU 54 HB3 -1.66 -0.02 -0.00 -0.04 1.64 -0.08 2fl1C1 LEU 54 HG -0.15 -0.11 0.04 -0.04 1.64 1.38 2fl1C1 LEU 54 HD13 -0.18 -0.02 -0.10 -0.04 0.93 0.59 2fl1C1 LEU 54 HD23 -0.32 0.06 -0.11 -0.04 0.89 0.48 2fl1C1 PRO 55 HA -0.24 0.12 0.47 -0.51 4.44 4.28 2fl1C1 PRO 55 HB2 -0.12 -0.02 0.08 -0.04 2.28 2.18 2fl1C1 PRO 55 HB3 -0.20 0.06 0.12 -0.04 2.02 1.96 2fl1C1 PRO 55 HG2 -0.15 -0.05 -0.04 -0.04 2.03 1.75 2fl1C1 PRO 55 HG3 -0.44 0.03 0.06 -0.04 2.03 1.65 2fl1C1 PRO 55 HD2 -0.97 0.02 0.21 -0.04 3.68 2.90 2fl1C1 PRO 55 HD3 -0.96 0.29 0.22 -0.04 3.65 3.16 2fl1C1 PHE 56 H -1.01 0.06 -0.41 -0.55 8.34 6.42 2fl1C1 PHE 56 HA -0.27 0.25 0.79 -0.75 4.62 4.64 2fl1C1 PHE 56 HB2 -0.45 -0.09 -0.11 -0.04 3.15 2.46 2fl1C1 PHE 56 HB3 -0.27 -0.00 -0.17 -0.04 3.06 2.58 2fl1C1 PHE 56 HD2 -0.24 0.18 -0.33 -0.04 7.28 6.86 2fl1C1 PHE 56 HE2 -0.32 0.03 -0.15 -0.04 7.38 6.91 2fl1C1 PHE 56 HZ -1.63 0.01 -0.18 -0.04 7.32 5.48 2fl1C1 SER 57 H -0.17 0.35 0.15 -0.55 8.46 8.24 2fl1C1 SER 57 HA -0.25 0.12 0.36 -0.75 4.49 3.97 2fl1C1 SER 57 HB2 -0.22 0.12 0.22 -0.04 3.95 4.03 2fl1C1 SER 57 HB3 -0.21 -0.10 0.09 -0.04 3.93 3.67 2fl1C1 GLU 58 H -0.39 0.21 0.12 -0.55 8.60 7.99 2fl1C1 GLU 58 HA -0.41 0.14 0.33 -0.75 4.29 3.59 2fl1C1 GLU 58 HB2 -0.94 0.02 -0.09 -0.04 2.09 1.04 2fl1C1 GLU 58 HB3 -2.13 0.01 -0.06 -0.04 1.99 -0.23 2fl1C1 GLU 58 HG2 -0.79 0.06 -0.02 -0.04 2.34 1.56 2fl1C1 GLU 58 HG3 -0.54 0.00 0.08 -0.04 2.34 1.85 2fl1C1 ASP 59 H -0.28 0.10 -0.31 -0.55 8.40 7.36 2fl1C1 ASP 59 HA -0.05 0.07 0.17 -0.75 4.63 4.06 2fl1C1 ASP 59 HB2 -0.27 -0.03 -0.17 -0.04 2.71 2.19 2fl1C1 ASP 59 HB3 -0.53 0.02 -0.21 -0.04 2.70 1.93 2fl1C1 ILE 60 H 0.00 0.31 -0.62 -0.55 8.25 7.39 2fl1C1 ILE 60 HA 0.62 0.06 0.24 -0.75 4.18 4.34 2fl1C1 ILE 60 HB 0.56 -0.01 -0.08 -0.04 1.89 2.31 2fl1C1 ILE 60 HG12 -0.04 0.33 -0.15 -0.04 1.49 1.58 2fl1C1 ILE 60 HG13 -0.25 0.04 -0.46 -0.04 1.21 0.50 2fl1C1 ILE 60 HG23 -0.06 -0.02 -0.15 -0.04 0.93 0.66 2fl1C1 ILE 60 HD13 -0.56 -0.03 -0.21 -0.04 0.88 0.04 2fl1C1 LEU 61 H 0.11 0.58 -0.38 -0.55 8.37 8.13 2fl1C1 LEU 61 HA -0.14 0.16 0.52 -0.75 4.35 4.13 2fl1C1 LEU 61 HB2 0.42 0.07 -0.12 -0.04 1.64 1.97 2fl1C1 LEU 61 HB3 0.32 -0.02 -0.12 -0.04 1.64 1.77 2fl1C1 LEU 61 HG 0.02 0.02 -0.15 -0.04 1.64 1.48 2fl1C1 LEU 61 HD13 0.35 -0.00 -0.17 -0.04 0.93 1.06 2fl1C1 LEU 61 HD23 -0.79 0.00 -0.29 -0.04 0.89 -0.23 2fl1C1 SER 62 H 0.37 0.24 -0.31 -0.55 8.46 8.22 2fl1C1 SER 62 HA 0.48 0.03 0.16 -0.75 4.49 4.40 2fl1C1 SER 62 HB2 0.56 0.03 -0.02 -0.04 3.95 4.47 2fl1C1 SER 62 HB3 0.32 0.02 -0.16 -0.04 3.93 4.07 2fl1C1 ALA 63 H 0.15 0.16 -0.31 -0.55 8.40 7.85 2fl1C1 ALA 63 HA 0.02 0.09 0.21 -0.75 4.34 3.91 2fl1C1 ALA 63 HB3 -0.12 0.01 -0.08 -0.04 1.41 1.17 2fl1C1 ALA 64 H 0.22 0.47 -0.85 -0.55 8.40 7.69 2fl1C1 ALA 64 HA 0.48 0.14 0.59 -0.75 4.34 4.79 2fl1C1 ALA 64 HB3 0.14 0.01 -0.09 -0.04 1.41 1.43 2fl1C1 PHE 65 H 0.23 0.40 -0.21 -0.55 8.34 8.21 2fl1C1 PHE 65 HA -0.02 0.20 0.54 -0.75 4.62 4.59 2fl1C1 PHE 65 HB2 -0.17 0.08 -0.05 -0.04 3.15 2.97 2fl1C1 PHE 65 HB3 -0.69 -0.03 -0.10 -0.04 3.06 2.20 2fl1C1 PHE 65 HD2 -0.10 0.07 -0.20 -0.04 7.28 7.01 2fl1C1 PHE 65 HE2 0.17 -0.06 -0.31 -0.04 7.38 7.14 2fl1C1 PHE 65 HZ 0.14 -0.05 -0.23 -0.04 7.32 7.14 2fl1C1 ASN 69 HA 0.45 -0.06 0.11 -0.75 4.76 4.51 2fl1C1 ASN 69 HB2 0.39 0.19 0.57 -0.04 2.88 3.99 2fl1C1 ASN 69 HB3 0.44 -0.01 0.04 -0.04 2.79 3.22 2fl1C1 ASN 69 HD21 0.40 0.01 -0.15 -0.04 7.03 7.24 2fl1C1 ASN 69 HD22 0.54 0.08 -0.11 -0.04 7.74 8.20 2fl1C1 ARG 70 H 0.11 0.15 -0.09 -0.55 8.46 8.08 2fl1C1 ARG 70 HA -0.20 0.20 0.14 -0.75 4.34 3.72 2fl1C1 ARG 70 HB2 -1.88 -0.02 -0.11 -0.04 1.90 -0.15 2fl1C1 ARG 70 HB3 -1.95 -0.02 -0.05 -0.04 1.80 -0.26 2fl1C1 ARG 70 HG2 -0.36 0.05 -0.17 -0.04 1.67 1.15 2fl1C1 ARG 70 HG3 -1.09 -0.03 -0.15 -0.04 1.67 0.36 2fl1C1 ARG 70 HD2 -0.17 -0.01 -0.19 -0.04 3.22 2.81 2fl1C1 ARG 70 HD3 -0.44 -0.03 -0.16 -0.04 3.22 2.54 2fl1C1 LEU 71 H 0.12 0.07 -0.88 -0.55 8.37 7.13 2fl1C1 LEU 71 HA -0.07 0.01 0.26 -0.75 4.35 3.79 2fl1C1 LEU 71 HB2 -0.23 0.04 -0.18 -0.04 1.64 1.23 2fl1C1 LEU 71 HB3 -0.31 0.01 -0.12 -0.04 1.64 1.17 2fl1C1 LEU 71 HG 0.25 -0.03 -0.18 -0.04 1.64 1.64 2fl1C1 LEU 71 HD13 0.01 0.01 -0.16 -0.04 0.93 0.75 2fl1C1 LEU 71 HD23 0.12 -0.02 -0.30 -0.04 0.89 0.65 2fl1C1 PHE 72 H 0.17 0.48 -0.38 -0.55 8.34 8.06 2fl1C1 PHE 72 HA -0.00 0.08 0.63 -0.75 4.62 4.57 2fl1C1 PHE 72 HB2 0.04 0.19 -0.04 -0.04 3.15 3.30 2fl1C1 PHE 72 HB3 0.03 -0.06 -0.29 -0.04 3.06 2.70 2fl1C1 PHE 72 HD2 0.07 0.08 -0.36 -0.04 7.28 7.03 2fl1C1 PHE 72 HE2 0.10 -0.04 -0.37 -0.04 7.38 7.03 2fl1C1 PHE 72 HZ 0.07 0.02 -0.29 -0.04 7.32 7.08 2fl1C1 THR 73 H 0.03 0.57 -0.24 -0.55 8.28 8.08 2fl1C1 THR 73 HA 0.04 0.18 0.57 -0.75 4.39 4.43 2fl1C1 THR 73 HB 0.26 -0.01 -0.11 -0.04 4.32 4.42 2fl1C1 THR 73 HG23 -0.19 -0.02 -0.35 -0.04 1.22 0.62 2fl1C1 GLU 74 H 0.03 0.60 0.14 -0.55 8.60 8.82 2fl1C1 GLU 74 HA 0.10 0.15 0.66 -0.75 4.29 4.45 2fl1C1 GLU 74 HB2 0.11 -0.05 -0.23 -0.04 2.09 1.88 2fl1C1 GLU 74 HB3 0.04 -0.06 0.18 -0.04 1.99 2.11 2fl1C1 GLU 74 HG2 0.06 -0.04 -0.24 -0.04 2.34 2.07 2fl1C1 GLU 74 HG3 0.11 0.28 0.11 -0.04 2.34 2.80 2fl1C1 TYR 75 H 0.21 0.21 0.19 -0.55 8.29 8.36 2fl1C1 TYR 75 HA -0.04 0.14 0.86 -0.75 4.56 4.77 2fl1C1 TYR 75 HB2 -0.02 -0.05 0.07 -0.04 3.06 3.02 2fl1C1 TYR 75 HB3 -0.06 0.21 -0.10 -0.04 2.98 2.99 2fl1C1 TYR 75 HD2 -0.11 0.17 -0.21 -0.04 7.15 6.96 2fl1C1 TYR 75 HE2 -0.32 0.04 -0.12 -0.04 6.85 6.41 2fl1C1 PRO 76 HA 0.04 0.11 0.64 -0.51 4.44 4.71 2fl1C1 PRO 76 HB2 -0.01 -0.09 0.05 -0.04 2.28 2.19 2fl1C1 PRO 76 HB3 -0.01 0.11 0.08 -0.04 2.02 2.16 2fl1C1 PRO 76 HG2 -0.03 -0.11 0.01 -0.04 2.03 1.86 2fl1C1 PRO 76 HG3 -0.06 0.07 0.02 -0.04 2.03 2.02 2fl1C1 PRO 76 HD2 -0.09 0.04 0.14 -0.04 3.68 3.74 2fl1C1 PRO 76 HD3 -0.09 0.41 0.13 -0.04 3.65 4.06 2fl1C1 GLU 77 H 0.03 0.15 0.14 -0.55 8.60 8.37 2fl1C1 GLU 77 HA 0.02 0.11 0.27 -0.75 4.29 3.94 2fl1C1 GLU 77 HB2 0.01 -0.04 0.11 -0.04 2.09 2.13 2fl1C1 GLU 77 HB3 0.01 0.02 -0.01 -0.04 1.99 1.96 2fl1C1 GLU 77 HG2 0.02 0.02 0.04 -0.04 2.34 2.39 2fl1C1 GLU 77 HG3 0.03 0.02 0.08 -0.04 2.34 2.43 2fl1C1 GLY 78 H -0.01 0.00 -0.45 -0.55 8.43 7.42 2fl1C1 GLY 78 HA2 -0.03 0.06 0.35 -0.51 4.01 3.89 2fl1C1 GLY 78 HA3 -0.03 -0.02 0.24 -0.51 4.01 3.68 2fl1C1 ILE 79 H -0.01 0.64 -0.41 -0.55 8.25 7.93 2fl1C1 ILE 79 HA -0.09 0.09 0.88 -0.75 4.18 4.30 2fl1C1 ILE 79 HB 0.04 0.04 0.01 -0.04 1.89 1.94 2fl1C1 ILE 79 HG12 -0.17 0.08 -0.15 -0.04 1.49 1.22 2fl1C1 ILE 79 HG13 -0.09 -0.13 -0.36 -0.04 1.21 0.59 2fl1C1 ILE 79 HG23 -0.30 0.04 -0.13 -0.04 0.93 0.49 2fl1C1 ILE 79 HD13 -0.18 -0.00 -0.18 -0.04 0.88 0.47 2fl1C1 VAL 80 H -0.09 0.07 0.06 -0.55 8.24 7.73 2fl1C1 VAL 80 HA -0.10 0.08 0.29 -0.75 4.13 3.63 2fl1C1 VAL 80 HB -0.08 -0.08 -0.09 -0.04 2.12 1.83 2fl1C1 VAL 80 HG13 -0.10 -0.03 -0.48 -0.04 0.97 0.32 2fl1C1 VAL 80 HG23 -0.05 0.03 -0.12 -0.04 0.95 0.77 2fl1C1 ASP 81 H -0.22 0.18 0.05 -0.55 8.40 7.86 2fl1C1 ASP 81 HA -1.17 0.17 0.70 -0.75 4.63 3.58 2fl1C1 ASP 81 HB2 -0.35 0.15 0.06 -0.04 2.71 2.53 2fl1C1 ASP 81 HB3 -0.26 -0.02 0.18 -0.04 2.70 2.56 2fl1C1 TYR 82 H -0.34 0.39 -0.10 -0.55 8.29 7.68 2fl1C1 TYR 82 HA -0.32 0.10 0.26 -0.75 4.56 3.84 2fl1C1 TYR 82 HB2 -0.35 0.07 0.01 -0.04 3.06 2.74 2fl1C1 TYR 82 HB3 -0.86 -0.04 -0.00 -0.04 2.98 2.03 2fl1C1 TYR 82 HD2 -0.65 0.00 -0.21 -0.04 7.15 6.26 2fl1C1 TYR 82 HE2 -0.09 0.03 -0.18 -0.04 6.85 6.56 2fl1C1 PHE 83 H -0.41 0.10 -0.30 -0.55 8.34 7.18 2fl1C1 PHE 83 HA -0.22 0.10 0.31 -0.75 4.62 4.06 2fl1C1 PHE 83 HB2 -0.19 0.10 -0.12 -0.04 3.15 2.90 2fl1C1 PHE 83 HB3 -0.24 -0.04 -0.38 -0.04 3.06 2.36 2fl1C1 PHE 83 HD2 -0.62 0.03 -0.15 -0.04 7.28 6.50 2fl1C1 PHE 83 HE2 -0.23 0.02 -0.15 -0.04 7.38 6.98 2fl1C1 PHE 83 HZ -0.96 -0.00 -0.16 -0.04 7.32 6.16 2fl1C1 LYS 84 H -0.15 0.13 -0.14 -0.55 8.42 7.71 2fl1C1 LYS 84 HA -0.13 0.08 0.45 -0.75 4.32 3.96 2fl1C1 LYS 84 HB2 -0.19 0.02 0.05 -0.04 1.87 1.70 2fl1C1 LYS 84 HB3 -0.14 0.03 -0.00 -0.04 1.79 1.64 2fl1C1 LYS 84 HG2 -0.22 -0.01 0.01 -0.04 1.46 1.20 2fl1C1 LYS 84 HG3 -0.15 -0.00 0.04 -0.04 1.46 1.31 2fl1C1 LYS 84 HD2 -0.19 -0.02 -0.01 -0.04 1.69 1.43 2fl1C1 LYS 84 HD3 -0.50 -0.02 -0.05 -0.04 1.68 1.07 2fl1C1 LYS 84 HE2 -0.89 -0.14 -0.25 -0.04 2.99 1.67 2fl1C1 LYS 84 HE3 -0.57 0.01 -0.09 -0.04 2.99 2.30 2fl1C1 ASN 85 H -0.34 0.36 -0.37 -0.55 8.53 7.63 2fl1C1 ASN 85 HA -0.96 0.02 0.37 -0.75 4.76 3.44 2fl1C1 ASN 85 HB2 -0.36 0.12 0.07 -0.04 2.88 2.68 2fl1C1 ASN 85 HB3 -0.28 -0.06 -0.02 -0.04 2.79 2.39 2fl1C1 ASN 85 HD21 -0.12 -0.07 -0.12 -0.04 7.03 6.68 2fl1C1 ASN 85 HD22 -0.18 0.01 -0.13 -0.04 7.74 7.40 2fl1C1 SER 86 H -0.27 0.28 -0.38 -0.55 8.46 7.54 2fl1C1 SER 86 HA -0.14 0.09 0.56 -0.75 4.49 4.24 2fl1C1 SER 86 HB2 -0.04 -0.06 0.27 -0.04 3.95 4.08 2fl1C1 SER 86 HB3 -0.28 0.02 0.14 -0.04 3.93 3.77 2fl1C1 CYS 87 H -0.13 0.40 -0.49 -0.55 8.50 7.73 2fl1C1 CYS 87 HA 0.05 -0.17 0.55 -0.75 4.58 4.26 2fl1C1 CYS 87 HB2 0.02 0.22 0.17 -0.04 2.97 3.34 2fl1C1 CYS 87 HB3 0.06 0.10 0.11 -0.04 2.97 3.20 2fl1C1 PRO 88 HA 0.07 0.06 0.37 -0.51 4.44 4.43 2fl1C1 PRO 88 HB2 0.06 0.07 0.10 -0.04 2.28 2.47 2fl1C1 PRO 88 HB3 0.06 0.07 0.06 -0.04 2.02 2.17 2fl1C1 PRO 88 HG2 0.05 0.03 0.02 -0.04 2.03 2.08 2fl1C1 PRO 88 HG3 0.05 -0.04 0.03 -0.04 2.03 2.02 2fl1C1 PRO 88 HD2 0.07 0.10 0.32 -0.04 3.68 4.13 2fl1C1 PRO 88 HD3 0.08 0.01 -0.03 -0.04 3.65 3.67 2fl1C1 ALA 89 H 0.05 0.25 0.02 -0.55 8.40 8.17 2fl1C1 ALA 89 HA 0.05 -0.02 0.49 -0.75 4.34 4.11 2fl1C1 ALA 89 HB3 0.03 0.04 0.14 -0.04 1.41 1.58 2fl1C1 GLY 90 H 0.07 0.47 -0.06 -0.55 8.43 8.36 2fl1C1 GLY 90 HA2 0.18 -0.09 0.09 -0.51 4.01 3.68 2fl1C1 GLY 90 HA3 0.12 0.51 0.82 -0.51 4.01 4.95 2fl1C1 TYR 91 H 0.14 0.29 0.33 -0.55 8.29 8.50 2fl1C1 TYR 91 HA 0.11 0.11 0.80 -0.75 4.56 4.82 2fl1C1 TYR 91 HB2 0.27 0.14 -0.08 -0.04 3.06 3.36 2fl1C1 TYR 91 HB3 0.19 -0.02 -0.30 -0.04 2.98 2.81 2fl1C1 TYR 91 HD2 0.38 0.10 -0.13 -0.04 7.15 7.46 2fl1C1 TYR 91 HE2 0.47 -0.04 -0.21 -0.04 6.85 7.03 2fl1C1 THR 92 H 0.31 0.69 0.42 -0.55 8.28 9.15 2fl1C1 THR 92 HA -0.28 0.28 1.10 -0.75 4.39 4.74 2fl1C1 THR 92 HB -0.24 0.01 0.24 -0.04 4.32 4.29 2fl1C1 THR 92 HG23 -0.06 -0.02 -0.05 -0.04 1.22 1.04 2fl1C1 TRP 93 H -0.67 0.41 0.43 -0.55 7.97 7.59 2fl1C1 TRP 93 HA -0.15 0.30 0.85 -0.75 4.62 4.86 2fl1C1 TRP 93 HB2 -0.18 -0.02 0.03 -0.04 3.23 3.02 2fl1C1 TRP 93 HB3 0.36 -0.01 -0.07 -0.04 3.23 3.47 2fl1C1 TRP 93 HD1 -0.22 -0.04 -0.29 -0.04 7.22 6.63 2fl1C1 TRP 93 HE1 0.08 0.05 -0.24 -0.04 10.20 10.04 2fl1C1 TRP 93 HE3 -0.16 -0.01 -0.48 -0.04 7.59 6.90 2fl1C1 TRP 93 HZ2 0.10 0.31 -0.15 -0.04 7.44 7.67 2fl1C1 TRP 93 HZ3 -0.17 -0.07 -0.24 -0.04 7.13 6.61 2fl1C1 TRP 93 HH2 -0.01 -0.06 -0.14 -0.04 7.19 6.94 2fl1C1 HIS 94 H 0.09 0.39 0.40 -0.55 8.41 8.75 2fl1C1 HIS 94 HA -0.14 0.32 1.12 -0.75 4.63 5.18 2fl1C1 HIS 94 HB2 -0.02 -0.05 0.16 -0.04 3.26 3.31 2fl1C1 HIS 94 HB3 -0.08 0.02 0.11 -0.04 3.20 3.21 2fl1C1 HIS 94 HD2 -0.01 0.01 -0.08 -0.04 6.97 6.85 2fl1C1 HIS 94 HE1 -0.15 -0.02 0.00 -0.04 7.75 7.54 2fl1C1 ARG 95 H 0.02 0.60 0.44 -0.55 8.46 8.97 2fl1C1 ARG 95 HA -0.00 0.42 1.19 -0.75 4.34 5.19 2fl1C1 ARG 95 HB2 0.14 -0.02 -0.25 -0.04 1.90 1.73 2fl1C1 ARG 95 HB3 0.17 -0.02 -0.03 -0.04 1.80 1.88 2fl1C1 ARG 95 HG2 -0.41 -0.01 -0.35 -0.04 1.67 0.86 2fl1C1 ARG 95 HG3 -0.06 -0.03 -0.16 -0.04 1.67 1.39 2fl1C1 ARG 95 HD2 -0.11 0.01 -0.23 -0.04 3.22 2.84 2fl1C1 ARG 95 HD3 -0.41 -0.05 -0.21 -0.04 3.22 2.51 2fl1C1 SER 96 H -0.07 0.43 0.41 -0.55 8.46 8.68 2fl1C1 SER 96 HA -0.25 0.30 1.18 -0.75 4.49 4.97 2fl1C1 SER 96 HB2 -0.06 0.03 0.10 -0.04 3.95 3.97 2fl1C1 SER 96 HB3 -0.07 -0.01 0.04 -0.04 3.93 3.85 2fl1C1 PHE 97 H -0.15 0.85 0.40 -0.55 8.34 8.89 2fl1C1 PHE 97 HA -0.12 0.31 0.93 -0.75 4.62 4.99 2fl1C1 PHE 97 HB2 -0.03 -0.20 0.20 -0.04 3.15 3.08 2fl1C1 PHE 97 HB3 -0.44 -0.04 -0.08 -0.04 3.06 2.46 2fl1C1 PHE 97 HD2 -0.06 0.05 -0.23 -0.04 7.28 7.00 2fl1C1 PHE 97 HE2 -0.50 0.09 -0.20 -0.04 7.38 6.73 2fl1C1 PHE 97 HZ -0.29 0.02 -0.30 -0.04 7.32 6.71 2fl1C1 ARG 98 H -0.02 0.24 0.21 -0.55 8.46 8.34 2fl1C1 ARG 98 HA 0.02 0.28 1.07 -0.75 4.34 4.96 2fl1C1 ARG 98 HB2 -0.02 -0.08 0.23 -0.04 1.90 1.99 2fl1C1 ARG 98 HB3 -0.00 0.06 0.06 -0.04 1.80 1.87 2fl1C1 ARG 98 HG2 0.00 0.05 -0.04 -0.04 1.67 1.65 2fl1C1 ARG 98 HG3 0.01 -0.04 -0.31 -0.04 1.67 1.28 2fl1C1 ARG 98 HD2 0.00 0.00 -0.03 -0.04 3.22 3.16 2fl1C1 ARG 98 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.15 2fl1C1 PHE 99 H 0.21 0.59 0.16 -0.55 8.34 8.75 2fl1C1 PHE 99 HA -0.14 0.25 0.78 -0.75 4.62 4.76 2fl1C1 PHE 99 HB2 0.04 -0.01 0.10 -0.04 3.15 3.24 2fl1C1 PHE 99 HB3 -0.27 -0.11 0.09 -0.04 3.06 2.73 2fl1C1 PHE 99 HD2 -0.30 0.15 -0.21 -0.04 7.28 6.88 2fl1C1 PHE 99 HE2 0.45 0.00 -0.19 -0.04 7.38 7.60 2fl1C1 PHE 99 HZ 0.52 0.04 -0.15 -0.04 7.32 7.69 2fl1C1 GLU 100 H -0.10 0.47 0.29 -0.55 8.60 8.72 2fl1C1 GLU 100 HA 0.02 0.13 0.39 -0.75 4.29 4.07 2fl1C1 GLU 100 HB2 0.05 0.04 0.14 -0.04 2.09 2.27 2fl1C1 GLU 100 HB3 -0.03 0.01 0.18 -0.04 1.99 2.11 2fl1C1 GLU 100 HG2 -0.12 0.04 0.25 -0.04 2.34 2.47 2fl1C1 GLU 100 HG3 0.19 0.02 -0.00 -0.04 2.34 2.50 2fl1C1 ASP 101 H 0.22 0.01 -0.34 -0.55 8.40 7.76 2fl1C1 ASP 101 HA 0.10 0.27 0.94 -0.75 4.63 5.19 2fl1C1 ASP 101 HB2 0.12 0.03 0.24 -0.04 2.71 3.06 2fl1C1 ASP 101 HB3 0.21 0.00 0.07 -0.04 2.70 2.94 2fl1C1 GLY 102 H 0.09 0.42 -0.35 -0.55 8.43 8.04 2fl1C1 GLY 102 HA2 0.04 0.02 0.31 -0.51 4.01 3.87 2fl1C1 GLY 102 HA3 0.03 0.09 0.48 -0.51 4.01 4.11 2fl1C1 ALA 103 H 0.07 -0.09 -0.31 -0.55 8.40 7.51 2fl1C1 ALA 103 HA -0.18 0.28 0.65 -0.75 4.34 4.33 2fl1C1 ALA 103 HB3 -0.70 -0.03 -0.08 -0.04 1.41 0.57 2fl1C1 VAL 104 H -0.12 0.47 0.39 -0.55 8.24 8.42 2fl1C1 VAL 104 HA 0.15 0.27 1.09 -0.75 4.13 4.88 2fl1C1 VAL 104 HB 0.01 0.09 0.20 -0.04 2.12 2.38 2fl1C1 VAL 104 HG13 0.00 0.02 -0.16 -0.04 0.97 0.79 2fl1C1 VAL 104 HG23 -0.03 -0.03 -0.09 -0.04 0.95 0.77 2fl1C1 CYS 105 H 0.14 0.41 0.42 -0.55 8.50 8.92 2fl1C1 CYS 105 HA -0.08 0.30 1.27 -0.75 4.58 5.31 2fl1C1 CYS 105 HB2 0.33 -0.08 0.04 -0.04 2.97 3.22 2fl1C1 CYS 105 HB3 -0.61 0.09 0.06 -0.04 2.97 2.47 2fl1C1 ILE 106 H -0.43 0.65 0.48 -0.55 8.25 8.40 2fl1C1 ILE 106 HA -0.42 0.34 1.05 -0.75 4.18 4.39 2fl1C1 ILE 106 HB -0.14 0.07 0.16 -0.04 1.89 1.93 2fl1C1 ILE 106 HG12 -0.06 -0.02 0.11 -0.04 1.49 1.48 2fl1C1 ILE 106 HG13 0.02 -0.02 -0.02 -0.04 1.21 1.14 2fl1C1 ILE 106 HG23 -0.12 -0.03 -0.12 -0.04 0.93 0.62 2fl1C1 ILE 106 HD13 -0.06 -0.00 -0.04 -0.04 0.88 0.73 2fl1C1 CYS 107 H -0.32 0.46 0.40 -0.55 8.50 8.48 2fl1C1 CYS 107 HA -0.29 0.35 1.11 -0.75 4.58 5.00 2fl1C1 CYS 107 HB2 -0.03 0.08 0.09 -0.04 2.97 3.07 2fl1C1 CYS 107 HB3 -0.06 -0.05 0.07 -0.04 2.97 2.89 2fl1C1 SER 108 H -0.38 0.56 0.54 -0.55 8.46 8.64 2fl1C1 SER 108 HA -0.93 0.36 1.01 -0.75 4.49 4.17 2fl1C1 SER 108 HB2 -0.19 -0.07 0.11 -0.04 3.95 3.75 2fl1C1 SER 108 HB3 -0.27 0.03 0.20 -0.04 3.93 3.85 2fl1C1 ALA 109 H -1.20 0.38 0.44 -0.55 8.40 7.47 2fl1C1 ALA 109 HA -0.54 0.37 0.92 -0.75 4.34 4.34 2fl1C1 ALA 109 HB3 -0.78 0.00 -0.09 -0.04 1.41 0.51 2fl1C1 ASP 110 H -0.37 0.56 0.41 -0.55 8.40 8.46 2fl1C1 ASP 110 HA -0.25 0.20 1.09 -0.75 4.63 4.92 2fl1C1 ASP 110 HB2 -0.16 -0.03 0.04 -0.04 2.71 2.52 2fl1C1 ASP 110 HB3 -0.13 -0.05 0.23 -0.04 2.70 2.71 2fl1C1 ILE 111 H -0.20 0.78 0.40 -0.55 8.25 8.68 2fl1C1 ILE 111 HA 0.04 0.28 1.14 -0.75 4.18 4.88 2fl1C1 ILE 111 HB -0.16 -0.08 0.17 -0.04 1.89 1.78 2fl1C1 ILE 111 HG12 0.31 -0.11 -0.13 -0.04 1.49 1.52 2fl1C1 ILE 111 HG13 0.32 0.08 -0.11 -0.04 1.21 1.47 2fl1C1 ILE 111 HG23 0.21 -0.02 -0.22 -0.04 0.93 0.87 2fl1C1 ILE 111 HD13 -0.12 -0.04 -0.37 -0.04 0.88 0.31 2fl1C1 THR 112 H 0.11 0.59 0.36 -0.55 8.28 8.79 2fl1C1 THR 112 HA 0.09 0.40 0.91 -0.75 4.39 5.04 2fl1C1 THR 112 HB 0.16 -0.11 0.09 -0.04 4.32 4.41 2fl1C1 THR 112 HG23 0.08 0.04 0.01 -0.04 1.22 1.32 2fl1C1 VAL 113 H 0.09 0.70 0.23 -0.55 8.24 8.71 2fl1C1 VAL 113 HA 0.06 0.12 1.06 -0.75 4.13 4.62 2fl1C1 VAL 113 HB 0.07 -0.01 0.25 -0.04 2.12 2.38 2fl1C1 VAL 113 HG13 0.05 -0.01 -0.18 -0.04 0.97 0.78 2fl1C1 VAL 113 HG23 0.06 -0.00 -0.12 -0.04 0.95 0.85 2fl1C1 ASN 114 H 0.04 0.94 0.35 -0.55 8.53 9.31 2fl1C1 ASN 114 HA 0.12 0.11 0.86 -0.75 4.76 5.09 2fl1C1 ASN 114 HB2 0.40 0.05 0.04 -0.04 2.88 3.33 2fl1C1 ASN 114 HB3 0.05 0.03 0.25 -0.04 2.79 3.08 2fl1C1 ASN 114 HD21 0.14 -0.00 0.00 -0.04 7.03 7.13 2fl1C1 ASN 114 HD22 0.33 0.07 -0.00 -0.04 7.74 8.10 2fl1C1 VAL 115 H 0.06 0.25 0.06 -0.55 8.24 8.06 2fl1C1 VAL 115 HA 0.04 0.20 0.43 -0.75 4.13 4.05 2fl1C1 VAL 115 HB 0.04 -0.06 0.12 -0.04 2.12 2.18 2fl1C1 VAL 115 HG13 0.03 0.02 -0.07 -0.04 0.97 0.91 2fl1C1 VAL 115 HG23 0.05 0.06 0.05 -0.04 0.95 1.06 2fl1C1 ARG 116 H 0.04 0.08 -0.02 -0.55 8.46 8.01 2fl1C1 ARG 116 HA 0.03 0.09 0.38 -0.75 4.34 4.09 2fl1C1 ARG 116 HB2 0.03 0.05 0.04 -0.04 1.90 1.97 2fl1C1 ARG 116 HB3 0.03 -0.00 0.11 -0.04 1.80 1.90 2fl1C1 ARG 116 HG2 0.06 -0.15 0.03 -0.04 1.67 1.56 2fl1C1 ARG 116 HG3 0.05 0.07 -0.09 -0.04 1.67 1.66 2fl1C1 ARG 116 HD2 0.03 0.03 -0.00 -0.04 3.22 3.23 2fl1C1 ARG 116 HD3 0.03 0.00 0.03 -0.04 3.22 3.24 2fl1C1 GLU 117 H 0.05 0.01 -0.32 -0.55 8.60 7.80 2fl1C1 GLU 117 HA 0.02 0.14 0.56 -0.75 4.29 4.25 2fl1C1 GLU 117 HB2 0.04 -0.01 0.03 -0.04 2.09 2.12 2fl1C1 GLU 117 HB3 0.01 0.03 0.05 -0.04 1.99 2.03 2fl1C1 GLU 117 HG2 0.05 0.03 -0.03 -0.04 2.34 2.35 2fl1C1 GLU 117 HG3 0.08 -0.09 -0.03 -0.04 2.34 2.26 2fl1C1 ASN 118 H 0.02 0.25 -0.39 -0.55 8.53 7.87 2fl1C1 ASN 118 HA 0.03 0.03 0.36 -0.75 4.76 4.42 2fl1C1 ASN 118 HB2 0.02 0.04 -0.04 -0.04 2.88 2.86 2fl1C1 ASN 118 HB3 0.02 0.13 0.10 -0.04 2.79 3.00 2fl1C1 ASN 118 HD21 0.05 0.07 0.08 -0.04 7.03 7.19 2fl1C1 ASN 118 HD22 0.03 0.01 0.22 -0.04 7.74 7.96 2fl1C1 CYS 119 H -0.03 0.38 -0.05 -0.55 8.50 8.25 2fl1C1 CYS 119 HA -0.07 0.24 0.98 -0.75 4.58 4.98 2fl1C1 CYS 119 HB2 -0.10 0.14 -0.19 -0.04 2.97 2.78 2fl1C1 CYS 119 HB3 -0.24 -0.13 -0.06 -0.04 2.97 2.50 2fl1C1 ILE 120 H -0.12 0.63 0.41 -0.55 8.25 8.62 2fl1C1 ILE 120 HA -0.05 0.18 1.16 -0.75 4.18 4.72 2fl1C1 ILE 120 HB 0.05 -0.03 0.12 -0.04 1.89 1.99 2fl1C1 ILE 120 HG12 0.02 0.02 -0.09 -0.04 1.49 1.40 2fl1C1 ILE 120 HG13 0.02 -0.02 -0.19 -0.04 1.21 0.98 2fl1C1 ILE 120 HG23 0.12 0.01 -0.18 -0.04 0.93 0.84 2fl1C1 ILE 120 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.71 2fl1C1 TYR 121 H 0.10 0.70 0.36 -0.55 8.29 8.90 2fl1C1 TYR 121 HA 0.03 0.13 1.02 -0.75 4.56 4.99 2fl1C1 TYR 121 HB2 0.04 0.00 0.15 -0.04 3.06 3.21 2fl1C1 TYR 121 HB3 0.06 0.03 -0.01 -0.04 2.98 3.02 2fl1C1 TYR 121 HD2 0.11 0.04 -0.05 -0.04 7.15 7.22 2fl1C1 TYR 121 HE2 -0.06 -0.03 -0.05 -0.04 6.85 6.67 2fl1C1 HIS 122 H 0.08 0.78 0.42 -0.55 8.41 9.15 2fl1C1 HIS 122 HA 0.09 0.27 1.03 -0.75 4.63 5.27 2fl1C1 HIS 122 HB2 -0.01 -0.04 -0.08 -0.04 3.26 3.10 2fl1C1 HIS 122 HB3 -0.01 -0.03 0.17 -0.04 3.20 3.28 2fl1C1 HIS 122 HD2 0.47 -0.17 -0.25 -0.04 6.97 6.98 2fl1C1 HIS 122 HE1 0.53 0.00 -0.42 -0.04 7.75 7.82 2fl1C1 GLU 123 H -0.21 0.54 0.36 -0.55 8.60 8.73 2fl1C1 GLU 123 HA 0.04 0.25 1.11 -0.75 4.29 4.93 2fl1C1 GLU 123 HB2 -0.09 -0.03 0.25 -0.04 2.09 2.18 2fl1C1 GLU 123 HB3 -0.05 0.01 0.07 -0.04 1.99 1.97 2fl1C1 GLU 123 HG2 0.05 -0.02 -0.28 -0.04 2.34 2.04 2fl1C1 GLU 123 HG3 -0.01 -0.03 -0.03 -0.04 2.34 2.23 2fl1C1 SER 124 H 0.02 0.63 0.43 -0.55 8.46 8.99 2fl1C1 SER 124 HA -0.27 0.29 1.39 -0.75 4.49 5.14 2fl1C1 SER 124 HB2 -0.13 0.06 0.15 -0.04 3.95 3.99 2fl1C1 SER 124 HB3 -0.03 0.03 -0.07 -0.04 3.93 3.82 2fl1C1 THR 125 H -0.25 0.68 0.48 -0.55 8.28 8.65 2fl1C1 THR 125 HA -0.21 0.32 1.07 -0.75 4.39 4.81 2fl1C1 THR 125 HB -0.13 -0.02 -0.02 -0.04 4.32 4.11 2fl1C1 THR 125 HG23 -0.08 -0.05 -0.06 -0.04 1.22 0.99 2fl1C1 PHE 126 H -0.42 0.56 0.43 -0.55 8.34 8.35 2fl1C1 PHE 126 HA -0.26 0.29 1.18 -0.75 4.62 5.08 2fl1C1 PHE 126 HB2 -0.04 0.01 -0.17 -0.04 3.15 2.91 2fl1C1 PHE 126 HB3 0.07 -0.07 -0.00 -0.04 3.06 3.02 2fl1C1 PHE 126 HD2 0.13 -0.04 -0.31 -0.04 7.28 7.02 2fl1C1 PHE 126 HE2 0.34 -0.02 -0.23 -0.04 7.38 7.42 2fl1C1 PHE 126 HZ 0.52 -0.06 -0.20 -0.04 7.32 7.55 2fl1C1 TYR 127 H -0.63 0.71 0.43 -0.55 8.29 8.25 2fl1C1 TYR 127 HA 0.09 0.20 1.08 -0.75 4.56 5.18 2fl1C1 TYR 127 HB2 -0.15 -0.01 0.15 -0.04 3.06 3.01 2fl1C1 TYR 127 HB3 -0.04 0.02 0.12 -0.04 2.98 3.04 2fl1C1 TYR 127 HD2 -0.06 0.05 0.02 -0.04 7.15 7.12 2fl1C1 TYR 127 HE2 -0.07 -0.01 -0.11 -0.04 6.85 6.62 2fl1C1 GLY 128 H 0.25 0.52 0.44 -0.55 8.43 9.11 2fl1C1 GLY 128 HA2 0.07 0.32 1.12 -0.51 4.01 5.02 2fl1C1 GLY 128 HA3 0.33 -0.05 0.28 -0.51 4.01 4.07 2fl1C1 VAL 129 H -0.07 0.49 0.29 -0.55 8.24 8.40 2fl1C1 VAL 129 HA 0.06 -0.05 0.88 -0.75 4.13 4.26 2fl1C1 VAL 129 HB -0.00 0.09 -0.04 -0.04 2.12 2.13 2fl1C1 VAL 129 HG13 -0.02 -0.00 -0.10 -0.04 0.97 0.81 2fl1C1 VAL 129 HG23 0.04 0.03 0.06 -0.04 0.95 1.04 2fl1C1 ASN 130 H 0.03 0.12 0.17 -0.55 8.53 8.30 2fl1C1 ASN 130 HA 0.02 0.05 0.32 -0.75 4.76 4.40 2fl1C1 ASN 130 HB2 -0.07 0.21 0.00 -0.04 2.88 2.99 2fl1C1 ASN 130 HB3 -0.02 0.03 0.13 -0.04 2.79 2.89 2fl1C1 ASN 130 HD21 -0.00 0.00 -0.03 -0.04 7.03 6.95 2fl1C1 ASN 130 HD22 -0.02 0.11 -0.05 -0.04 7.74 7.74 2fl1C1 PHE 131 H 0.18 0.08 -0.05 -0.55 8.34 8.00 2fl1C1 PHE 131 HA 0.01 0.15 0.70 -0.75 4.62 4.73 2fl1C1 PHE 131 HB2 0.01 0.02 0.03 -0.04 3.15 3.17 2fl1C1 PHE 131 HB3 -0.04 -0.01 -0.07 -0.04 3.06 2.90 2fl1C1 PHE 131 HD2 -0.07 -0.02 -0.12 -0.04 7.28 7.04 2fl1C1 PHE 131 HE2 -0.49 -0.01 -0.16 -0.04 7.38 6.68 2fl1C1 PHE 131 HZ 0.13 0.04 -0.18 -0.04 7.32 7.26 2fl1C1 PRO 132 HA 0.05 0.06 0.41 -0.51 4.44 4.46 2fl1C1 PRO 132 HB2 0.03 -0.12 0.06 -0.04 2.28 2.21 2fl1C1 PRO 132 HB3 0.03 0.06 0.08 -0.04 2.02 2.15 2fl1C1 PRO 132 HG2 0.07 0.05 0.15 -0.04 2.03 2.25 2fl1C1 PRO 132 HG3 0.05 0.15 0.11 -0.04 2.03 2.29 2fl1C1 PRO 132 HD2 0.13 -0.08 0.23 -0.04 3.68 3.93 2fl1C1 PRO 132 HD3 0.07 0.43 0.35 -0.04 3.65 4.47 2fl1C1 ALA 133 H 0.03 0.16 0.19 -0.55 8.40 8.24 2fl1C1 ALA 133 HA 0.02 0.14 0.42 -0.75 4.34 4.17 2fl1C1 ALA 133 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 2fl1C1 ASP 134 H 0.00 0.01 -0.22 -0.55 8.40 7.65 2fl1C1 ASP 134 HA -0.03 0.26 0.72 -0.75 4.63 4.82 2fl1C1 ASP 134 HB2 -0.02 0.03 0.13 -0.04 2.71 2.81 2fl1C1 ASP 134 HB3 -0.01 0.01 0.02 -0.04 2.70 2.67 2fl1C1 GLY 135 H -0.02 0.40 -0.63 -0.55 8.43 7.63 2fl1C1 GLY 135 HA2 -0.08 0.16 0.53 -0.51 4.01 4.11 2fl1C1 GLY 135 HA3 -0.06 -0.00 0.29 -0.51 4.01 3.72 2fl1C1 PRO 136 HA -0.20 0.15 0.34 -0.51 4.44 4.22 2fl1C1 PRO 136 HB2 -0.36 -0.00 -0.14 -0.04 2.28 1.74 2fl1C1 PRO 136 HB3 -0.25 0.10 0.01 -0.04 2.02 1.83 2fl1C1 PRO 136 HG2 -1.18 -0.03 -0.01 -0.04 2.03 0.78 2fl1C1 PRO 136 HG3 -0.83 0.10 0.00 -0.04 2.03 1.26 2fl1C1 PRO 136 HD2 -0.35 0.07 0.21 -0.04 3.68 3.57 2fl1C1 PRO 136 HD3 -0.24 0.23 0.17 -0.04 3.65 3.77 2fl1C1 VAL 137 H -0.32 0.13 -0.29 -0.55 8.24 7.22 2fl1C1 VAL 137 HA -0.29 0.06 0.56 -0.75 4.13 3.70 2fl1C1 VAL 137 HB -0.39 0.03 0.02 -0.04 2.12 1.74 2fl1C1 VAL 137 HG13 -0.82 0.02 -0.14 -0.04 0.97 -0.01 2fl1C1 VAL 137 HG23 -0.35 0.00 -0.08 -0.04 0.95 0.48 2fl1C1 MET 138 H -0.15 0.14 -0.14 -0.55 8.47 7.77 2fl1C1 MET 138 HA -0.12 0.23 0.64 -0.75 4.52 4.52 2fl1C1 MET 138 HB2 -0.05 0.15 0.06 -0.04 2.15 2.28 2fl1C1 MET 138 HB3 -0.04 0.06 0.11 -0.04 2.03 2.13 2fl1C1 MET 138 HG2 0.02 -0.16 -0.15 -0.04 2.63 2.30 2fl1C1 MET 138 HG3 0.05 0.05 -0.16 -0.04 2.56 2.45 2fl1C1 MET 138 HE3 0.02 0.01 -0.05 -0.04 2.10 2.03 2fl1C1 LYS 139 H -0.13 0.15 -0.36 -0.55 8.42 7.52 2fl1C1 LYS 139 HA -0.09 0.20 0.63 -0.75 4.32 4.31 2fl1C1 LYS 139 HB2 -0.11 -0.06 -0.09 -0.04 1.87 1.56 2fl1C1 LYS 139 HB3 -0.09 -0.04 0.03 -0.04 1.79 1.65 2fl1C1 LYS 139 HG2 -0.07 0.12 -0.12 -0.04 1.46 1.35 2fl1C1 LYS 139 HG3 -0.06 -0.04 -0.11 -0.04 1.46 1.20 2fl1C1 LYS 139 HD2 -0.06 -0.05 0.01 -0.04 1.69 1.55 2fl1C1 LYS 139 HD3 -0.06 0.10 -0.03 -0.04 1.68 1.65 2fl1C1 LYS 139 HE2 -0.03 0.14 0.02 -0.04 2.99 3.07 2fl1C1 LYS 139 HE3 -0.04 -0.07 -0.00 -0.04 2.99 2.84 2fl1C1 LYS 140 H -0.16 0.12 -0.80 -0.55 8.42 7.03 2fl1C1 LYS 140 HA -0.18 -0.11 0.33 -0.75 4.32 3.60 2fl1C1 LYS 140 HB2 -0.12 0.15 -0.19 -0.04 1.87 1.66 2fl1C1 LYS 140 HB3 -0.15 -0.06 0.14 -0.04 1.79 1.68 2fl1C1 LYS 140 HG2 -0.20 -0.11 -0.18 -0.04 1.46 0.94 2fl1C1 LYS 140 HG3 -0.15 0.17 -0.32 -0.04 1.46 1.12 2fl1C1 LYS 140 HD2 -0.13 0.02 -0.12 -0.04 1.69 1.42 2fl1C1 LYS 140 HD3 -0.16 -0.09 -0.07 -0.04 1.68 1.33 2fl1C1 LYS 140 HE2 -0.18 -0.06 -0.10 -0.04 2.99 2.61 2fl1C1 LYS 140 HE3 -0.25 -0.09 -0.23 -0.04 2.99 2.38 2fl1C1 MET 141 H -0.17 0.54 0.00 -0.55 8.47 8.29 2fl1C1 MET 141 HA -0.11 0.27 0.85 -0.75 4.52 4.77 2fl1C1 MET 141 HB2 -0.15 -0.08 0.04 -0.04 2.15 1.92 2fl1C1 MET 141 HB3 -0.10 -0.21 0.19 -0.04 2.03 1.87 2fl1C1 MET 141 HG2 -0.11 0.06 -0.29 -0.04 2.63 2.25 2fl1C1 MET 141 HG3 -0.09 -0.05 -0.05 -0.04 2.56 2.33 2fl1C1 MET 141 HE3 -0.06 -0.05 0.05 -0.04 2.10 1.99 2fl1C1 THR 142 H -0.18 0.05 -0.12 -0.55 8.28 7.48 2fl1C1 THR 142 HA -0.16 0.28 0.80 -0.75 4.39 4.55 2fl1C1 THR 142 HB -0.28 0.00 -0.07 -0.04 4.32 3.93 2fl1C1 THR 142 HG23 -0.23 0.01 -0.24 -0.04 1.22 0.73 2fl1C1 THR 143 H -0.16 0.43 0.25 -0.55 8.28 8.25 2fl1C1 THR 143 HA -0.13 0.20 0.98 -0.75 4.39 4.68 2fl1C1 THR 143 HB -0.07 0.01 -0.01 -0.04 4.32 4.21 2fl1C1 THR 143 HG23 -0.08 0.02 -0.32 -0.04 1.22 0.79 2fl1C1 ASN 144 H -0.14 0.19 0.29 -0.55 8.53 8.31 2fl1C1 ASN 144 HA -0.11 0.07 0.57 -0.75 4.76 4.54 2fl1C1 ASN 144 HB2 -0.02 -0.06 -0.08 -0.04 2.88 2.68 2fl1C1 ASN 144 HB3 0.04 0.25 0.07 -0.04 2.79 3.11 2fl1C1 ASN 144 HD21 -0.01 0.06 0.07 -0.04 7.03 7.11 2fl1C1 ASN 144 HD22 -0.02 -0.06 -0.10 -0.04 7.74 7.52 2fl1C1 TRP 145 H 0.20 0.23 0.21 -0.55 7.97 8.06 2fl1C1 TRP 145 HA 0.02 0.11 0.78 -0.75 4.62 4.78 2fl1C1 TRP 145 HB2 0.01 0.06 0.12 -0.04 3.23 3.38 2fl1C1 TRP 145 HB3 -0.03 0.09 0.01 -0.04 3.23 3.25 2fl1C1 TRP 145 HD1 0.05 0.01 -0.05 -0.04 7.22 7.18 2fl1C1 TRP 145 HE1 0.10 0.41 0.01 -0.04 10.20 10.68 2fl1C1 TRP 145 HE3 -0.07 0.05 -0.26 -0.04 7.59 7.27 2fl1C1 TRP 145 HZ2 0.17 0.03 -0.20 -0.04 7.44 7.40 2fl1C1 TRP 145 HZ3 -0.15 -0.01 -0.32 -0.04 7.13 6.62 2fl1C1 TRP 145 HH2 0.11 -0.03 -0.21 -0.04 7.19 7.01 2fl1C1 GLU 146 H 0.26 0.52 0.36 -0.55 8.60 9.20 2fl1C1 GLU 146 HA 0.08 0.10 0.63 -0.75 4.29 4.35 2fl1C1 GLU 146 HB2 0.14 -0.07 0.19 -0.04 2.09 2.31 2fl1C1 GLU 146 HB3 0.04 0.14 0.08 -0.04 1.99 2.20 2fl1C1 GLU 146 HG2 0.02 0.02 0.05 -0.04 2.34 2.39 2fl1C1 GLU 146 HG3 0.05 -0.05 -0.01 -0.04 2.34 2.30 2fl1C1 PRO 147 HA 0.05 0.12 0.57 -0.51 4.44 4.67 2fl1C1 PRO 147 HB2 -0.00 -0.04 0.10 -0.04 2.28 2.29 2fl1C1 PRO 147 HB3 0.01 0.13 0.22 -0.04 2.02 2.33 2fl1C1 PRO 147 HG2 0.01 0.01 0.12 -0.04 2.03 2.12 2fl1C1 PRO 147 HG3 0.03 0.01 0.17 -0.04 2.03 2.20 2fl1C1 PRO 147 HD2 0.01 0.06 0.23 -0.04 3.68 3.95 2fl1C1 PRO 147 HD3 0.04 0.13 0.27 -0.04 3.65 4.05 2fl1C1 SER 148 H 0.05 0.29 0.36 -0.55 8.46 8.62 2fl1C1 SER 148 HA 0.00 0.22 0.93 -0.75 4.49 4.88 2fl1C1 SER 148 HB2 -0.03 -0.05 0.08 -0.04 3.95 3.91 2fl1C1 SER 148 HB3 -0.03 0.11 -0.13 -0.04 3.93 3.84 2fl1C1 CYS 149 H -0.01 0.22 0.12 -0.55 8.50 8.28 2fl1C1 CYS 149 HA -0.01 0.21 0.89 -0.75 4.58 4.91 2fl1C1 CYS 149 HB2 -0.13 0.03 -0.11 -0.04 2.97 2.71 2fl1C1 CYS 149 HB3 -0.14 -0.03 0.17 -0.04 2.97 2.93 2fl1C1 GLU 150 H 0.13 0.80 0.29 -0.55 8.60 9.27 2fl1C1 GLU 150 HA 0.10 0.14 0.78 -0.75 4.29 4.56 2fl1C1 GLU 150 HB2 0.20 -0.04 -0.02 -0.04 2.09 2.19 2fl1C1 GLU 150 HB3 0.23 0.05 0.07 -0.04 1.99 2.30 2fl1C1 GLU 150 HG2 0.15 0.06 -0.34 -0.04 2.34 2.17 2fl1C1 GLU 150 HG3 0.13 -0.06 -0.28 -0.04 2.34 2.08 2fl1C1 LYS 151 H 0.14 0.62 0.38 -0.55 8.42 9.00 2fl1C1 LYS 151 HA 0.26 0.20 0.98 -0.75 4.32 5.01 2fl1C1 LYS 151 HB2 0.25 -0.01 0.11 -0.04 1.87 2.18 2fl1C1 LYS 151 HB3 0.10 0.05 0.32 -0.04 1.79 2.22 2fl1C1 LYS 151 HG2 0.01 -0.05 -0.05 -0.04 1.46 1.33 2fl1C1 LYS 151 HG3 0.05 0.10 -0.25 -0.04 1.46 1.32 2fl1C1 LYS 151 HD2 -0.16 0.01 -0.02 -0.04 1.69 1.48 2fl1C1 LYS 151 HD3 -0.04 -0.03 0.00 -0.04 1.68 1.57 2fl1C1 LYS 151 HE2 -0.21 -0.02 -0.04 -0.04 2.99 2.69 2fl1C1 LYS 151 HE3 -0.28 0.03 -0.05 -0.04 2.99 2.65 2fl1C1 ILE 152 H -0.05 0.82 0.39 -0.55 8.25 8.86 2fl1C1 ILE 152 HA 0.02 0.24 1.00 -0.75 4.18 4.70 2fl1C1 ILE 152 HB -0.98 0.02 0.11 -0.04 1.89 0.99 2fl1C1 ILE 152 HG12 -0.07 0.02 -0.28 -0.04 1.49 1.12 2fl1C1 ILE 152 HG13 -0.06 -0.00 -0.18 -0.04 1.21 0.93 2fl1C1 ILE 152 HG23 -0.08 -0.02 -0.22 -0.04 0.93 0.57 2fl1C1 ILE 152 HD13 0.06 0.00 -0.22 -0.04 0.88 0.68 2fl1C1 ILE 153 H 0.04 0.70 0.40 -0.55 8.25 8.84 2fl1C1 ILE 153 HA 0.10 0.16 1.04 -0.75 4.18 4.72 2fl1C1 ILE 153 HB 0.03 -0.00 0.12 -0.04 1.89 2.00 2fl1C1 ILE 153 HG12 0.04 0.01 -0.06 -0.04 1.49 1.43 2fl1C1 ILE 153 HG13 0.03 -0.01 -0.33 -0.04 1.21 0.87 2fl1C1 ILE 153 HG23 0.04 0.01 -0.05 -0.04 0.93 0.88 2fl1C1 ILE 153 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.77 2fl1C1 PRO 154 HA -0.02 0.24 0.91 -0.51 4.44 5.06 2fl1C1 PRO 154 HB2 0.02 -0.05 -0.02 -0.04 2.28 2.19 2fl1C1 PRO 154 HB3 0.01 0.15 -0.03 -0.04 2.02 2.10 2fl1C1 PRO 154 HG2 0.06 -0.08 0.13 -0.04 2.03 2.10 2fl1C1 PRO 154 HG3 0.07 0.13 0.14 -0.04 2.03 2.32 2fl1C1 PRO 154 HD2 0.12 0.04 0.29 -0.04 3.68 4.08 2fl1C1 PRO 154 HD3 0.12 0.18 -0.01 -0.04 3.65 3.90 2fl1C1 ILE 155 H -0.00 0.74 0.21 -0.55 8.25 8.64 2fl1C1 ILE 155 HA 0.02 0.13 0.81 -0.75 4.18 4.39 2fl1C1 ILE 155 HB 0.02 0.01 0.15 -0.04 1.89 2.03 2fl1C1 ILE 155 HG12 0.02 0.02 -0.10 -0.04 1.49 1.38 2fl1C1 ILE 155 HG13 0.02 0.00 -0.44 -0.04 1.21 0.75 2fl1C1 ILE 155 HG23 0.02 -0.06 -0.03 -0.04 0.93 0.82 2fl1C1 ILE 155 HD13 0.03 0.01 -0.17 -0.04 0.88 0.70 2fl1C1 ASN 156 H 0.02 0.26 -0.06 -0.55 8.53 8.21 2fl1C1 ASN 156 HA 0.03 0.11 0.42 -0.75 4.76 4.57 2fl1C1 ASN 156 HB2 0.02 -0.04 0.10 -0.04 2.88 2.92 2fl1C1 ASN 156 HB3 0.02 0.07 0.00 -0.04 2.79 2.84 2fl1C1 ASN 156 HD21 0.03 0.04 0.01 -0.04 7.03 7.07 2fl1C1 ASN 156 HD22 0.03 -0.01 0.02 -0.04 7.74 7.73 2fl1C1 SER 157 H 0.02 0.07 -0.11 -0.55 8.46 7.90 2fl1C1 SER 157 HA 0.02 0.08 0.33 -0.75 4.49 4.16 2fl1C1 SER 157 HB2 0.02 0.05 0.02 -0.04 3.95 4.00 2fl1C1 SER 157 HB3 0.02 -0.01 0.09 -0.04 3.93 3.98 2fl1C1 GLN 158 H 0.03 0.12 -0.51 -0.55 8.47 7.56 2fl1C1 GLN 158 HA 0.03 0.24 0.93 -0.75 4.36 4.81 2fl1C1 GLN 158 HB2 0.04 -0.03 -0.03 -0.04 2.15 2.09 2fl1C1 GLN 158 HB3 0.04 0.03 0.09 -0.04 2.02 2.14 2fl1C1 GLN 158 HG2 0.02 0.07 -0.12 -0.04 2.40 2.33 2fl1C1 GLN 158 HG3 0.02 -0.15 -0.29 -0.04 2.39 1.93 2fl1C1 GLN 158 HE21 0.02 0.00 -0.05 -0.04 6.97 6.89 2fl1C1 GLN 158 HE22 0.02 -0.05 -0.08 -0.04 7.69 7.54 2fl1C1 LYS 159 H 0.04 0.21 -0.05 -0.55 8.42 8.07 2fl1C1 LYS 159 HA 0.08 -0.06 0.36 -0.75 4.32 3.94 2fl1C1 LYS 159 HB2 0.07 0.08 -0.17 -0.04 1.87 1.80 2fl1C1 LYS 159 HB3 0.11 -0.03 0.21 -0.04 1.79 2.03 2fl1C1 LYS 159 HG2 0.05 -0.08 0.02 -0.04 1.46 1.42 2fl1C1 LYS 159 HG3 0.04 0.17 -0.02 -0.04 1.46 1.60 2fl1C1 LYS 159 HD2 0.03 -0.03 -0.06 -0.04 1.69 1.59 2fl1C1 LYS 159 HD3 0.03 0.09 -0.01 -0.04 1.68 1.74 2fl1C1 LYS 159 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2fl1C1 LYS 159 HE3 0.02 -0.04 -0.08 -0.04 2.99 2.85 2fl1C1 ILE 160 H 0.04 0.25 0.05 -0.55 8.25 8.03 2fl1C1 ILE 160 HA 0.08 0.19 0.92 -0.75 4.18 4.61 2fl1C1 ILE 160 HB 0.08 0.10 0.14 -0.04 1.89 2.17 2fl1C1 ILE 160 HG12 0.04 -0.08 -0.12 -0.04 1.49 1.29 2fl1C1 ILE 160 HG13 0.03 -0.06 -0.28 -0.04 1.21 0.87 2fl1C1 ILE 160 HG23 0.11 0.07 -0.12 -0.04 0.93 0.95 2fl1C1 ILE 160 HD13 0.05 -0.01 -0.09 -0.04 0.88 0.80 2fl1C1 LEU 161 H -0.08 0.59 0.37 -0.55 8.37 8.71 2fl1C1 LEU 161 HA -0.07 0.25 1.13 -0.75 4.35 4.91 2fl1C1 LEU 161 HB2 -0.03 -0.08 0.03 -0.04 1.64 1.51 2fl1C1 LEU 161 HB3 -0.07 0.03 -0.02 -0.04 1.64 1.54 2fl1C1 LEU 161 HG -1.51 0.01 -0.16 -0.04 1.64 -0.07 2fl1C1 LEU 161 HD13 -0.59 -0.02 -0.13 -0.04 0.93 0.15 2fl1C1 LEU 161 HD23 -0.29 0.03 -0.26 -0.04 0.89 0.34 2fl1C1 LYS 162 H 0.06 0.71 0.40 -0.55 8.42 9.04 2fl1C1 LYS 162 HA 0.09 0.29 1.18 -0.75 4.32 5.14 2fl1C1 LYS 162 HB2 0.04 -0.04 -0.06 -0.04 1.87 1.77 2fl1C1 LYS 162 HB3 0.05 -0.06 0.12 -0.04 1.79 1.86 2fl1C1 LYS 162 HG2 0.05 0.03 -0.06 -0.04 1.46 1.44 2fl1C1 LYS 162 HG3 0.03 0.11 0.13 -0.04 1.46 1.69 2fl1C1 LYS 162 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.60 2fl1C1 LYS 162 HD3 0.02 -0.04 -0.05 -0.04 1.68 1.58 2fl1C1 LYS 162 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 2fl1C1 LYS 162 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 2fl1C1 GLY 163 H 0.10 0.71 0.35 -0.55 8.43 9.05 2fl1C1 GLY 163 HA2 0.19 0.33 1.05 -0.51 4.01 5.07 2fl1C1 GLY 163 HA3 0.33 -0.05 0.26 -0.51 4.01 4.04 2fl1C1 ASP 164 H 0.11 0.41 0.27 -0.55 8.40 8.65 2fl1C1 ASP 164 HA 0.07 0.34 1.02 -0.75 4.63 5.31 2fl1C1 ASP 164 HB2 0.04 0.04 -0.01 -0.04 2.71 2.75 2fl1C1 ASP 164 HB3 0.06 0.04 0.20 -0.04 2.70 2.96 2fl1C1 VAL 165 H 0.05 0.51 0.28 -0.55 8.24 8.54 2fl1C1 VAL 165 HA -0.00 0.18 0.86 -0.75 4.13 4.42 2fl1C1 VAL 165 HB 0.03 -0.04 -0.12 -0.04 2.12 1.95 2fl1C1 VAL 165 HG13 -0.16 -0.00 -0.07 -0.04 0.97 0.70 2fl1C1 VAL 165 HG23 -0.10 0.05 -0.27 -0.04 0.95 0.59 2fl1C1 SER 166 H -0.05 0.23 0.18 -0.55 8.46 8.27 2fl1C1 SER 166 HA -0.17 0.09 0.90 -0.75 4.49 4.55 2fl1C1 SER 166 HB2 -0.03 -0.01 0.12 -0.04 3.95 3.99 2fl1C1 SER 166 HB3 0.03 0.01 0.21 -0.04 3.93 4.14 2fl1C1 MET 167 H -0.39 0.74 0.46 -0.55 8.47 8.74 2fl1C1 MET 167 HA -0.11 0.21 0.87 -0.75 4.52 4.74 2fl1C1 MET 167 HB2 -0.68 -0.01 0.03 -0.04 2.15 1.45 2fl1C1 MET 167 HB3 -0.43 -0.03 -0.01 -0.04 2.03 1.51 2fl1C1 MET 167 HG2 -0.96 -0.01 -0.33 -0.04 2.63 1.29 2fl1C1 MET 167 HG3 -3.01 -0.02 -0.13 -0.04 2.56 -0.65 2fl1C1 MET 167 HE3 -1.03 0.00 -0.12 -0.04 2.10 0.91 2fl1C1 TYR 168 H 0.33 0.26 0.19 -0.55 8.29 8.52 2fl1C1 TYR 168 HA 0.11 0.22 0.94 -0.75 4.56 5.08 2fl1C1 TYR 168 HB2 0.06 0.02 0.10 -0.04 3.06 3.19 2fl1C1 TYR 168 HB3 0.05 -0.02 -0.08 -0.04 2.98 2.89 2fl1C1 TYR 168 HD2 0.01 -0.03 -0.18 -0.04 7.15 6.91 2fl1C1 TYR 168 HE2 -0.01 0.02 -0.09 -0.04 6.85 6.72 2fl1C1 LEU 169 H 0.09 0.77 0.32 -0.55 8.37 9.00 2fl1C1 LEU 169 HA -0.33 0.19 0.85 -0.75 4.35 4.30 2fl1C1 LEU 169 HB2 -0.07 0.08 0.13 -0.04 1.64 1.75 2fl1C1 LEU 169 HB3 -0.22 -0.01 -0.11 -0.04 1.64 1.26 2fl1C1 LEU 169 HG -2.83 0.01 -0.19 -0.04 1.64 -1.40 2fl1C1 LEU 169 HD13 -0.29 -0.02 -0.23 -0.04 0.93 0.35 2fl1C1 LEU 169 HD23 -1.22 0.03 -0.26 -0.04 0.89 -0.61 2fl1C1 LEU 170 H -0.10 0.73 0.39 -0.55 8.37 8.84 2fl1C1 LEU 170 HA 0.00 0.22 0.73 -0.75 4.35 4.55 2fl1C1 LEU 170 HB2 -0.05 -0.16 0.20 -0.04 1.64 1.58 2fl1C1 LEU 170 HB3 -0.03 0.11 0.04 -0.04 1.64 1.72 2fl1C1 LEU 170 HG 0.02 0.04 0.00 -0.04 1.64 1.66 2fl1C1 LEU 170 HD13 -0.00 -0.00 -0.04 -0.04 0.93 0.84 2fl1C1 LEU 170 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 2fl1C1 LEU 171 H -0.02 0.69 0.25 -0.55 8.37 8.74 2fl1C1 LEU 171 HA -0.09 0.29 0.93 -0.75 4.35 4.73 2fl1C1 LEU 171 HB2 -0.03 -0.24 0.02 -0.04 1.64 1.35 2fl1C1 LEU 171 HB3 -0.07 -0.02 0.08 -0.04 1.64 1.59 2fl1C1 LEU 171 HG 0.00 0.08 -0.48 -0.04 1.64 1.21 2fl1C1 LEU 171 HD13 -0.05 -0.01 -0.13 -0.04 0.93 0.70 2fl1C1 LEU 171 HD23 -0.13 -0.01 -0.41 -0.04 0.89 0.30 2fl1C1 LYS 172 H -0.08 0.65 0.31 -0.55 8.42 8.75 2fl1C1 LYS 172 HA -0.06 0.08 0.38 -0.75 4.32 3.97 2fl1C1 LYS 172 HB2 -0.07 -0.02 0.25 -0.04 1.87 1.98 2fl1C1 LYS 172 HB3 -0.05 0.01 -0.01 -0.04 1.79 1.70 2fl1C1 LYS 172 HG2 -0.06 0.01 0.04 -0.04 1.46 1.42 2fl1C1 LYS 172 HG3 -0.06 -0.01 0.04 -0.04 1.46 1.39 2fl1C1 LYS 172 HD2 -0.09 -0.02 -0.25 -0.04 1.69 1.30 2fl1C1 LYS 172 HD3 -0.09 -0.09 0.10 -0.04 1.68 1.56 2fl1C1 LYS 172 HE2 -0.08 -0.01 0.05 -0.04 2.99 2.91 2fl1C1 LYS 172 HE3 -0.08 -0.06 -0.03 -0.04 2.99 2.78 2fl1C1 ASP 173 H -0.04 0.05 -0.09 -0.55 8.40 7.77 2fl1C1 ASP 173 HA -0.03 0.14 0.41 -0.75 4.63 4.40 2fl1C1 ASP 173 HB2 -0.02 0.05 0.11 -0.04 2.71 2.80 2fl1C1 ASP 173 HB3 -0.03 0.02 0.09 -0.04 2.70 2.74 2fl1C1 GLY 174 H -0.03 0.41 -0.67 -0.55 8.43 7.59 2fl1C1 GLY 174 HA2 -0.02 0.07 0.30 -0.51 4.01 3.85 2fl1C1 GLY 174 HA3 -0.02 0.15 0.74 -0.51 4.01 4.37 2fl1C1 GLY 175 H -0.01 -0.10 -0.14 -0.55 8.43 7.63 2fl1C1 GLY 175 HA2 0.01 0.20 0.65 -0.51 4.01 4.36 2fl1C1 GLY 175 HA3 0.01 0.01 0.29 -0.51 4.01 3.81 2fl1C1 ARG 176 H 0.07 0.19 0.21 -0.55 8.46 8.38 2fl1C1 ARG 176 HA 0.10 0.35 0.99 -0.75 4.34 5.02 2fl1C1 ARG 176 HB2 0.17 -0.03 0.02 -0.04 1.90 2.02 2fl1C1 ARG 176 HB3 0.33 -0.05 -0.04 -0.04 1.80 2.01 2fl1C1 ARG 176 HG2 0.05 0.07 -0.18 -0.04 1.67 1.57 2fl1C1 ARG 176 HG3 0.03 0.00 -0.26 -0.04 1.67 1.40 2fl1C1 ARG 176 HD2 -0.09 -0.01 -0.05 -0.04 3.22 3.02 2fl1C1 ARG 176 HD3 -0.14 -0.03 -0.08 -0.04 3.22 2.93 2fl1C1 TYR 177 H 0.20 0.42 0.23 -0.55 8.29 8.59 2fl1C1 TYR 177 HA 0.06 0.09 0.84 -0.75 4.56 4.81 2fl1C1 TYR 177 HB2 -0.01 0.03 -0.17 -0.04 3.06 2.87 2fl1C1 TYR 177 HB3 -0.03 -0.01 0.13 -0.04 2.98 3.02 2fl1C1 TYR 177 HD2 0.02 0.03 -0.01 -0.04 7.15 7.15 2fl1C1 TYR 177 HE2 -0.15 -0.02 -0.04 -0.04 6.85 6.60 2fl1C1 ARG 178 H -0.06 0.13 0.17 -0.55 8.46 8.15 2fl1C1 ARG 178 HA -0.33 0.33 0.90 -0.75 4.34 4.49 2fl1C1 ARG 178 HB2 -0.15 -0.08 0.15 -0.04 1.90 1.78 2fl1C1 ARG 178 HB3 -0.34 0.08 0.05 -0.04 1.80 1.55 2fl1C1 ARG 178 HG2 -1.03 0.10 -0.01 -0.04 1.67 0.69 2fl1C1 ARG 178 HG3 -0.02 -0.08 -0.02 -0.04 1.67 1.51 2fl1C1 ARG 178 HD2 0.18 0.01 -0.02 -0.04 3.22 3.35 2fl1C1 ARG 178 HD3 -0.02 -0.02 0.02 -0.04 3.22 3.16 2fl1C1 CYS 179 H -0.32 0.67 0.33 -0.55 8.50 8.63 2fl1C1 CYS 179 HA -0.31 0.22 0.60 -0.75 4.58 4.34 2fl1C1 CYS 179 HB2 -0.27 0.00 -0.33 -0.04 2.97 2.32 2fl1C1 CYS 179 HB3 -0.08 -0.03 -0.10 -0.04 2.97 2.72 2fl1C1 GLN 180 H -0.11 0.23 0.20 -0.55 8.47 8.24 2fl1C1 GLN 180 HA -0.11 0.17 1.14 -0.75 4.36 4.81 2fl1C1 GLN 180 HB2 -0.05 0.03 0.14 -0.04 2.15 2.23 2fl1C1 GLN 180 HB3 0.01 0.03 0.06 -0.04 2.02 2.07 2fl1C1 GLN 180 HG2 -0.07 -0.04 0.01 -0.04 2.40 2.27 2fl1C1 GLN 180 HG3 -0.02 0.01 -0.01 -0.04 2.39 2.32 2fl1C1 GLN 180 HE21 0.03 0.06 -0.08 -0.04 6.97 6.94 2fl1C1 GLN 180 HE22 0.02 -0.03 -0.21 -0.04 7.69 7.43 2fl1C1 PHE 181 H 0.05 0.65 0.35 -0.55 8.34 8.84 2fl1C1 PHE 181 HA 0.11 0.28 0.90 -0.75 4.62 5.15 2fl1C1 PHE 181 HB2 -0.08 -0.01 0.20 -0.04 3.15 3.21 2fl1C1 PHE 181 HB3 -0.00 0.01 -0.11 -0.04 3.06 2.92 2fl1C1 PHE 181 HD2 -0.21 -0.03 -0.42 -0.04 7.28 6.58 2fl1C1 PHE 181 HE2 -0.86 -0.03 -0.19 -0.04 7.38 6.26 2fl1C1 PHE 181 HZ -1.62 -0.03 -0.17 -0.04 7.32 5.46 2fl1C1 ASP 182 H 0.10 0.44 0.34 -0.55 8.40 8.73 2fl1C1 ASP 182 HA 0.06 0.34 1.09 -0.75 4.63 5.37 2fl1C1 ASP 182 HB2 0.02 -0.05 0.25 -0.04 2.71 2.89 2fl1C1 ASP 182 HB3 0.02 0.03 0.11 -0.04 2.70 2.81 2fl1C1 THR 183 H 0.03 0.59 0.34 -0.55 8.28 8.68 2fl1C1 THR 183 HA -0.04 0.44 1.32 -0.75 4.39 5.36 2fl1C1 THR 183 HB -0.35 -0.11 -0.06 -0.04 4.32 3.76 2fl1C1 THR 183 HG23 -0.40 0.02 -0.19 -0.04 1.22 0.61 2fl1C1 ILE 184 H -0.08 0.48 0.39 -0.55 8.25 8.49 2fl1C1 ILE 184 HA -0.02 0.28 1.12 -0.75 4.18 4.80 2fl1C1 ILE 184 HB 0.09 -0.05 0.21 -0.04 1.89 2.10 2fl1C1 ILE 184 HG12 0.02 -0.04 -0.23 -0.04 1.49 1.20 2fl1C1 ILE 184 HG13 0.04 -0.02 -0.04 -0.04 1.21 1.15 2fl1C1 ILE 184 HG23 0.09 0.01 -0.13 -0.04 0.93 0.86 2fl1C1 ILE 184 HD13 0.03 0.04 0.05 -0.04 0.88 0.95 2fl1C1 TYR 185 H 0.18 0.72 0.31 -0.55 8.29 8.95 2fl1C1 TYR 185 HA 0.41 0.23 1.05 -0.75 4.56 5.49 2fl1C1 TYR 185 HB2 0.00 -0.09 0.09 -0.04 3.06 3.02 2fl1C1 TYR 185 HB3 0.38 0.03 -0.04 -0.04 2.98 3.30 2fl1C1 TYR 185 HD2 0.30 0.03 -0.26 -0.04 7.15 7.18 2fl1C1 TYR 185 HE2 -0.09 0.01 -0.23 -0.04 6.85 6.50 2fl1C1 LYS 186 H 0.48 0.75 0.36 -0.55 8.42 9.45 2fl1C1 LYS 186 HA 0.31 0.16 1.09 -0.75 4.32 5.12 2fl1C1 LYS 186 HB2 0.20 -0.07 0.11 -0.04 1.87 2.07 2fl1C1 LYS 186 HB3 0.17 0.14 0.01 -0.04 1.79 2.06 2fl1C1 LYS 186 HG2 0.15 0.05 -0.18 -0.04 1.46 1.45 2fl1C1 LYS 186 HG3 0.19 -0.06 -0.37 -0.04 1.46 1.18 2fl1C1 LYS 186 HD2 0.18 -0.03 -0.08 -0.04 1.69 1.71 2fl1C1 LYS 186 HD3 0.12 0.05 -0.06 -0.04 1.68 1.75 2fl1C1 LYS 186 HE2 0.11 0.00 -0.09 -0.04 2.99 2.98 2fl1C1 LYS 186 HE3 0.22 -0.02 -0.10 -0.04 2.99 3.04 2fl1C1 ALA 187 H 0.35 0.21 0.20 -0.55 8.40 8.61 2fl1C1 ALA 187 HA 0.18 0.03 0.63 -0.75 4.34 4.43 2fl1C1 ALA 187 HB3 -0.32 0.02 0.16 -0.04 1.41 1.22 2fl1C1 LYS 188 H 0.10 0.59 0.40 -0.55 8.42 8.95 2fl1C1 LYS 188 HA 0.07 0.05 0.45 -0.75 4.32 4.12 2fl1C1 LYS 188 HB2 0.06 0.11 -0.01 -0.04 1.87 1.98 2fl1C1 LYS 188 HB3 0.04 -0.07 -0.03 -0.04 1.79 1.69 2fl1C1 LYS 188 HG2 0.05 -0.07 -0.07 -0.04 1.46 1.33 2fl1C1 LYS 188 HG3 0.09 -0.07 -0.24 -0.04 1.46 1.20 2fl1C1 LYS 188 HD2 0.06 0.21 -0.50 -0.04 1.69 1.41 2fl1C1 LYS 188 HD3 0.03 -0.11 -0.06 -0.04 1.68 1.51 2fl1C1 LYS 188 HE2 0.00 -0.13 -0.07 -0.04 2.99 2.76 2fl1C1 LYS 188 HE3 0.01 -0.02 -0.09 -0.04 2.99 2.85 2fl1C1 THR 189 H -0.01 0.14 -0.07 -0.55 8.28 7.79 2fl1C1 THR 189 HA 0.01 0.16 0.93 -0.75 4.39 4.74 2fl1C1 THR 189 HB -0.01 -0.00 0.03 -0.04 4.32 4.30 2fl1C1 THR 189 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.07 2fl1C1 GLU 190 H -0.00 0.06 0.09 -0.55 8.60 8.20 2fl1C1 GLU 190 HA -0.00 0.11 0.35 -0.75 4.29 4.00 2fl1C1 GLU 190 HB2 0.00 -0.03 0.13 -0.04 2.09 2.15 2fl1C1 GLU 190 HB3 -0.01 -0.07 0.12 -0.04 1.99 1.99 2fl1C1 GLU 190 HG2 -0.00 -0.09 -0.05 -0.04 2.34 2.17 2fl1C1 GLU 190 HG3 -0.01 0.25 -0.30 -0.04 2.34 2.24 2fl1C1 PRO 191 HA -0.15 0.01 0.47 -0.51 4.44 4.26 2fl1C1 PRO 191 HB2 -0.00 -0.04 0.02 -0.04 2.28 2.21 2fl1C1 PRO 191 HB3 -0.19 0.04 0.13 -0.04 2.02 1.96 2fl1C1 PRO 191 HG2 0.09 0.18 0.18 -0.04 2.03 2.44 2fl1C1 PRO 191 HG3 -0.28 0.01 0.17 -0.04 2.03 1.89 2fl1C1 PRO 191 HD2 0.02 0.05 0.22 -0.04 3.68 3.92 2fl1C1 PRO 191 HD3 -0.01 0.16 0.17 -0.04 3.65 3.93 2fl1C1 LYS 192 H -0.08 0.11 0.19 -0.55 8.42 8.08 2fl1C1 LYS 192 HA -0.02 0.18 0.73 -0.75 4.32 4.46 2fl1C1 LYS 192 HB2 -0.03 -0.02 0.08 -0.04 1.87 1.86 2fl1C1 LYS 192 HB3 -0.01 -0.04 0.08 -0.04 1.79 1.78 2fl1C1 LYS 192 HG2 -0.01 0.02 -0.02 -0.04 1.46 1.40 2fl1C1 LYS 192 HG3 -0.03 0.10 0.00 -0.04 1.46 1.50 2fl1C1 LYS 192 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 2fl1C1 LYS 192 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.61 2fl1C1 LYS 192 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 2fl1C1 LYS 192 HE3 0.00 0.05 0.00 -0.04 2.99 3.00 2fl1C1 GLU 193 H -0.06 0.17 0.04 -0.55 8.60 8.20 2fl1C1 GLU 193 HA -0.01 0.16 0.68 -0.75 4.29 4.36 2fl1C1 GLU 193 HB2 -0.05 -0.05 -0.16 -0.04 2.09 1.79 2fl1C1 GLU 193 HB3 -0.03 0.03 0.01 -0.04 1.99 1.97 2fl1C1 GLU 193 HG2 -0.02 0.15 -0.29 -0.04 2.34 2.14 2fl1C1 GLU 193 HG3 -0.04 -0.13 -0.32 -0.04 2.34 1.81 2fl1C1 MET 194 H 0.00 0.22 0.10 -0.55 8.47 8.25 2fl1C1 MET 194 HA 0.08 0.21 0.87 -0.75 4.52 4.93 2fl1C1 MET 194 HB2 0.02 -0.05 0.05 -0.04 2.15 2.13 2fl1C1 MET 194 HB3 0.03 0.09 -0.04 -0.04 2.03 2.08 2fl1C1 MET 194 HG2 0.05 0.01 -0.28 -0.04 2.63 2.36 2fl1C1 MET 194 HG3 0.05 -0.05 -0.04 -0.04 2.56 2.47 2fl1C1 MET 194 HE3 0.02 0.00 -0.16 -0.04 2.10 1.92 2fl1C1 PRO 195 HA -0.03 0.02 0.66 -0.51 4.44 4.59 2fl1C1 PRO 195 HB2 0.02 0.21 0.05 -0.04 2.28 2.52 2fl1C1 PRO 195 HB3 -0.07 0.10 0.08 -0.04 2.02 2.08 2fl1C1 PRO 195 HG2 0.04 0.03 -0.13 -0.04 2.03 1.93 2fl1C1 PRO 195 HG3 -0.01 -0.03 -0.04 -0.04 2.03 1.91 2fl1C1 PRO 195 HD2 0.05 0.08 0.13 -0.04 3.68 3.90 2fl1C1 PRO 195 HD3 0.08 0.11 0.00 -0.04 3.65 3.80 2fl1C1 ASP 196 H -0.05 0.08 0.20 -0.55 8.40 8.08 2fl1C1 ASP 196 HA 0.03 0.09 0.73 -0.75 4.63 4.73 2fl1C1 ASP 196 HB2 -0.18 0.05 0.15 -0.04 2.71 2.68 2fl1C1 ASP 196 HB3 -0.11 -0.03 0.19 -0.04 2.70 2.71 2fl1C1 TRP 197 H 0.22 0.02 0.21 -0.55 7.97 7.87 2fl1C1 TRP 197 HA -0.06 0.29 0.57 -0.75 4.62 4.66 2fl1C1 TRP 197 HB2 -0.13 0.08 0.19 -0.04 3.23 3.33 2fl1C1 TRP 197 HB3 -0.06 -0.07 0.26 -0.04 3.23 3.32 2fl1C1 TRP 197 HD1 -0.04 -0.02 0.12 -0.04 7.22 7.23 2fl1C1 TRP 197 HE1 -0.05 -0.01 0.04 -0.04 10.20 10.14 2fl1C1 TRP 197 HE3 -0.42 0.13 -0.20 -0.04 7.59 7.07 2fl1C1 TRP 197 HZ2 -0.09 -0.00 0.03 -0.04 7.44 7.34 2fl1C1 TRP 197 HZ3 -1.71 0.01 -0.14 -0.04 7.13 5.25 2fl1C1 TRP 197 HH2 -0.26 -0.08 0.02 -0.04 7.19 6.82 2fl1C1 HIS 198 H -0.08 0.51 0.46 -0.55 8.41 8.75 2fl1C1 HIS 198 HA -0.82 0.00 0.56 -0.75 4.63 3.62 2fl1C1 HIS 198 HB2 -0.21 0.08 0.18 -0.04 3.26 3.27 2fl1C1 HIS 198 HB3 -0.33 0.09 -0.05 -0.04 3.20 2.87 2fl1C1 HIS 198 HD2 -0.10 0.17 -0.16 -0.04 6.97 6.84 2fl1C1 HIS 198 HE1 0.05 -0.07 -0.13 -0.04 7.75 7.56 2fl1C1 PHE 199 H 0.06 0.87 0.48 -0.55 8.34 9.20 2fl1C1 PHE 199 HA 0.08 0.28 1.08 -0.75 4.62 5.32 2fl1C1 PHE 199 HB2 0.05 0.07 0.02 -0.04 3.15 3.25 2fl1C1 PHE 199 HB3 0.04 -0.05 -0.03 -0.04 3.06 2.98 2fl1C1 PHE 199 HD2 0.13 0.14 -0.22 -0.04 7.28 7.29 2fl1C1 PHE 199 HE2 0.14 -0.06 -0.07 -0.04 7.38 7.36 2fl1C1 PHE 199 HZ 0.05 -0.02 -0.04 -0.04 7.32 7.26 2fl1C1 ILE 200 H 0.17 0.50 0.25 -0.55 8.25 8.62 2fl1C1 ILE 200 HA -0.10 0.31 0.86 -0.75 4.18 4.50 2fl1C1 ILE 200 HB -0.01 -0.11 0.04 -0.04 1.89 1.77 2fl1C1 ILE 200 HG12 -0.05 0.10 -0.06 -0.04 1.49 1.43 2fl1C1 ILE 200 HG13 0.06 -0.04 -0.47 -0.04 1.21 0.72 2fl1C1 ILE 200 HG23 -0.52 -0.00 -0.26 -0.04 0.93 0.10 2fl1C1 ILE 200 HD13 0.10 -0.02 -0.18 -0.04 0.88 0.74 2fl1C1 GLN 201 H -0.16 0.52 0.28 -0.55 8.47 8.57 2fl1C1 GLN 201 HA -0.09 0.20 1.11 -0.75 4.36 4.83 2fl1C1 GLN 201 HB2 -0.12 0.01 0.17 -0.04 2.15 2.18 2fl1C1 GLN 201 HB3 -0.09 0.04 0.08 -0.04 2.02 2.01 2fl1C1 GLN 201 HG2 -0.09 0.06 0.11 -0.04 2.40 2.44 2fl1C1 GLN 201 HG3 -0.09 -0.07 -0.03 -0.04 2.39 2.16 2fl1C1 GLN 201 HE21 -0.08 -0.02 -0.04 -0.04 6.97 6.79 2fl1C1 GLN 201 HE22 -0.09 -0.01 -0.06 -0.04 7.69 7.48 2fl1C1 HIS 202 H 0.05 0.48 0.37 -0.55 8.41 8.77 2fl1C1 HIS 202 HA -0.02 0.42 1.17 -0.75 4.63 5.44 2fl1C1 HIS 202 HB2 -0.04 -0.12 -0.04 -0.04 3.26 3.03 2fl1C1 HIS 202 HB3 -0.02 0.00 -0.07 -0.04 3.20 3.06 2fl1C1 HIS 202 HD2 -0.04 -0.07 -0.18 -0.04 6.97 6.63 2fl1C1 HIS 202 HE1 -0.06 0.01 -0.21 -0.04 7.75 7.44 2fl1C1 LYS 203 H 0.11 0.49 0.26 -0.55 8.42 8.72 2fl1C1 LYS 203 HA 0.06 0.07 0.76 -0.75 4.32 4.45 2fl1C1 LYS 203 HB2 0.01 0.03 -0.09 -0.04 1.87 1.78 2fl1C1 LYS 203 HB3 0.06 -0.02 0.17 -0.04 1.79 1.96 2fl1C1 LYS 203 HG2 0.04 -0.01 -0.05 -0.04 1.46 1.39 2fl1C1 LYS 203 HG3 0.03 0.02 0.11 -0.04 1.46 1.57 2fl1C1 LYS 203 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 2fl1C1 LYS 203 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.64 2fl1C1 LYS 203 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2fl1C1 LYS 203 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2fl1C1 LEU 204 H 0.09 0.25 0.01 -0.55 8.37 8.18 2fl1C1 LEU 204 HA 0.05 0.41 1.10 -0.75 4.35 5.15 2fl1C1 LEU 204 HB2 0.04 -0.01 -0.18 -0.04 1.64 1.45 2fl1C1 LEU 204 HB3 0.11 -0.04 0.05 -0.04 1.64 1.72 2fl1C1 LEU 204 HG 0.17 -0.02 -0.32 -0.04 1.64 1.43 2fl1C1 LEU 204 HD13 0.05 0.04 -0.22 -0.04 0.93 0.77 2fl1C1 LEU 204 HD23 0.07 -0.03 -0.29 -0.04 0.89 0.59 2fl1C1 ASN 205 H 0.03 0.58 0.30 -0.55 8.53 8.90 2fl1C1 ASN 205 HA 0.07 0.15 0.99 -0.75 4.76 5.21 2fl1C1 ASN 205 HB2 0.01 0.02 0.10 -0.04 2.88 2.97 2fl1C1 ASN 205 HB3 0.03 0.04 0.01 -0.04 2.79 2.82 2fl1C1 ASN 205 HD21 0.03 0.00 -0.09 -0.04 7.03 6.93 2fl1C1 ASN 205 HD22 0.02 0.05 -0.08 -0.04 7.74 7.69 2fl1C1 ARG 206 H 0.03 0.24 0.26 -0.55 8.46 8.44 2fl1C1 ARG 206 HA 0.11 0.33 1.14 -0.75 4.34 5.16 2fl1C1 ARG 206 HB2 0.05 -0.05 -0.08 -0.04 1.90 1.78 2fl1C1 ARG 206 HB3 -0.04 0.10 0.15 -0.04 1.80 1.97 2fl1C1 ARG 206 HG2 -0.09 -0.04 -0.37 -0.04 1.67 1.14 2fl1C1 ARG 206 HG3 0.02 0.05 -0.12 -0.04 1.67 1.59 2fl1C1 ARG 206 HD2 -0.76 -0.06 -0.19 -0.04 3.22 2.17 2fl1C1 ARG 206 HD3 -0.33 -0.03 -0.25 -0.04 3.22 2.58 2fl1C1 GLU 207 H 0.13 0.79 0.30 -0.55 8.60 9.27 2fl1C1 GLU 207 HA 0.03 0.18 1.02 -0.75 4.29 4.77 2fl1C1 GLU 207 HB2 0.05 -0.00 -0.09 -0.04 2.09 2.00 2fl1C1 GLU 207 HB3 0.07 -0.07 0.18 -0.04 1.99 2.12 2fl1C1 GLU 207 HG2 0.04 0.14 -0.07 -0.04 2.34 2.40 2fl1C1 GLU 207 HG3 0.03 0.00 0.03 -0.04 2.34 2.36 2fl1C1 ASP 208 H 0.01 0.19 0.14 -0.55 8.40 8.19 2fl1C1 ASP 208 HA 0.20 -0.01 0.68 -0.75 4.63 4.75 2fl1C1 ASP 208 HB2 -0.06 -0.01 0.12 -0.04 2.71 2.72 2fl1C1 ASP 208 HB3 -0.01 0.05 0.18 -0.04 2.70 2.87 2fl1C1 ARG 209 H 0.15 0.58 0.51 -0.55 8.46 9.14 2fl1C1 ARG 209 HA 0.04 0.17 0.81 -0.75 4.34 4.61 2fl1C1 ARG 209 HB2 0.06 -0.05 -0.04 -0.04 1.90 1.84 2fl1C1 ARG 209 HB3 0.03 -0.03 0.15 -0.04 1.80 1.91 2fl1C1 ARG 209 HG2 0.02 -0.04 0.03 -0.04 1.67 1.64 2fl1C1 ARG 209 HG3 0.03 0.09 0.07 -0.04 1.67 1.82 2fl1C1 ARG 209 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.14 2fl1C1 ARG 209 HD3 0.05 0.04 -0.19 -0.04 3.22 3.07 2fl1C1 SER 210 H 0.06 0.00 0.12 -0.55 8.46 8.09 2fl1C1 SER 210 HA 0.04 0.12 0.72 -0.75 4.49 4.62 2fl1C1 SER 210 HB2 0.03 -0.00 0.13 -0.04 3.95 4.06 2fl1C1 SER 210 HB3 0.03 0.19 0.27 -0.04 3.93 4.38 2fl1C1 ASP 211 H 0.02 0.60 0.34 -0.55 8.40 8.81 2fl1C1 ASP 211 HA 0.01 0.19 0.70 -0.75 4.63 4.77 2fl1C1 ASP 211 HB2 0.01 -0.16 0.23 -0.04 2.71 2.75 2fl1C1 ASP 211 HB3 0.01 0.16 -0.02 -0.04 2.70 2.81 2fl1C1 ALA 212 H 0.00 0.14 0.15 -0.55 8.40 8.15 2fl1C1 ALA 212 HA 0.00 0.14 0.42 -0.75 4.34 4.14 2fl1C1 ALA 212 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 2fl1C1 LYS 213 H 0.01 -0.06 -0.18 -0.55 8.42 7.64 2fl1C1 LYS 213 HA 0.01 0.18 0.68 -0.75 4.32 4.44 2fl1C1 LYS 213 HB2 0.01 -0.07 0.10 -0.04 1.87 1.88 2fl1C1 LYS 213 HB3 0.01 0.05 -0.01 -0.04 1.79 1.79 2fl1C1 LYS 213 HG2 0.01 0.05 -0.03 -0.04 1.46 1.45 2fl1C1 LYS 213 HG3 0.01 -0.10 0.00 -0.04 1.46 1.33 2fl1C1 LYS 213 HD2 0.01 0.03 -0.00 -0.04 1.69 1.68 2fl1C1 LYS 213 HD3 0.01 0.00 -0.00 -0.04 1.68 1.64 2fl1C1 LYS 213 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 2fl1C1 LYS 213 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 2fl1C1 ASN 214 H 0.01 0.01 0.03 -0.55 8.53 8.03 2fl1C1 ASN 214 HA 0.02 0.29 1.02 -0.75 4.76 5.34 2fl1C1 ASN 214 HB2 0.01 -0.05 -0.01 -0.04 2.88 2.79 2fl1C1 ASN 214 HB3 0.01 0.07 -0.03 -0.04 2.79 2.81 2fl1C1 ASN 214 HD21 0.02 -0.00 -0.03 -0.04 7.03 6.97 2fl1C1 ASN 214 HD22 0.01 0.06 -0.01 -0.04 7.74 7.76 2fl1C1 GLN 215 H 0.04 0.25 0.21 -0.55 8.47 8.42 2fl1C1 GLN 215 HA 0.07 0.11 0.90 -0.75 4.36 4.68 2fl1C1 GLN 215 HB2 0.04 0.07 0.10 -0.04 2.15 2.33 2fl1C1 GLN 215 HB3 0.09 -0.04 0.24 -0.04 2.02 2.27 2fl1C1 GLN 215 HG2 0.36 -0.03 -0.22 -0.04 2.40 2.47 2fl1C1 GLN 215 HG3 0.10 0.03 0.05 -0.04 2.39 2.54 2fl1C1 GLN 215 HE21 -0.23 0.10 0.01 -0.04 6.97 6.81 2fl1C1 GLN 215 HE22 -0.12 -0.03 -0.04 -0.04 7.69 7.45 2fl1C1 LYS 216 H 0.14 0.25 0.22 -0.55 8.42 8.47 2fl1C1 LYS 216 HA -0.11 0.06 0.65 -0.75 4.32 4.17 2fl1C1 LYS 216 HB2 -0.12 0.24 0.18 -0.04 1.87 2.12 2fl1C1 LYS 216 HB3 -0.07 -0.03 0.02 -0.04 1.79 1.67 2fl1C1 LYS 216 HG2 0.02 -0.12 -0.27 -0.04 1.46 1.05 2fl1C1 LYS 216 HG3 0.01 0.07 -0.26 -0.04 1.46 1.25 2fl1C1 LYS 216 HD2 -0.03 0.02 -0.10 -0.04 1.69 1.54 2fl1C1 LYS 216 HD3 -0.02 -0.04 -0.15 -0.04 1.68 1.42 2fl1C1 LYS 216 HE2 0.00 0.16 -0.00 -0.04 2.99 3.11 2fl1C1 LYS 216 HE3 -0.00 -0.04 -0.05 -0.04 2.99 2.86 2fl1C1 TRP 217 H -0.49 0.48 0.31 -0.55 7.97 7.71 2fl1C1 TRP 217 HA -0.04 0.08 0.83 -0.75 4.62 4.74 2fl1C1 TRP 217 HB2 -0.05 0.08 -0.12 -0.04 3.23 3.11 2fl1C1 TRP 217 HB3 -0.05 -0.06 -0.17 -0.04 3.23 2.90 2fl1C1 TRP 217 HD1 -0.07 0.13 -0.44 -0.04 7.22 6.80 2fl1C1 TRP 217 HE1 -0.08 0.02 -0.26 -0.04 10.20 9.83 2fl1C1 TRP 217 HE3 -0.06 -0.08 -0.36 -0.04 7.59 7.04 2fl1C1 TRP 217 HZ2 0.05 0.03 -0.20 -0.04 7.44 7.27 2fl1C1 TRP 217 HZ3 -0.07 -0.00 -0.18 -0.04 7.13 6.83 2fl1C1 TRP 217 HH2 -0.00 0.03 -0.16 -0.04 7.19 7.01 2fl1C1 GLN 218 H 0.20 0.76 0.39 -0.55 8.47 9.27 2fl1C1 GLN 218 HA -0.08 0.35 1.29 -0.75 4.36 5.16 2fl1C1 GLN 218 HB2 0.02 -0.03 0.07 -0.04 2.15 2.16 2fl1C1 GLN 218 HB3 0.06 -0.04 0.15 -0.04 2.02 2.16 2fl1C1 GLN 218 HG2 0.04 0.00 -0.21 -0.04 2.40 2.19 2fl1C1 GLN 218 HG3 0.03 0.13 0.09 -0.04 2.39 2.60 2fl1C1 GLN 218 HE21 0.16 -0.02 -0.04 -0.04 6.97 7.03 2fl1C1 GLN 218 HE22 0.14 0.00 -0.07 -0.04 7.69 7.72 2fl1C1 LEU 219 H -0.05 0.71 0.44 -0.55 8.37 8.92 2fl1C1 LEU 219 HA 0.08 0.35 1.09 -0.75 4.35 5.12 2fl1C1 LEU 219 HB2 -0.09 -0.05 0.04 -0.04 1.64 1.50 2fl1C1 LEU 219 HB3 0.03 0.03 -0.05 -0.04 1.64 1.61 2fl1C1 LEU 219 HG 0.22 -0.06 -0.34 -0.04 1.64 1.42 2fl1C1 LEU 219 HD13 0.15 -0.01 -0.16 -0.04 0.93 0.88 2fl1C1 LEU 219 HD23 0.26 0.02 -0.11 -0.04 0.89 1.02 2fl1C1 ILE 220 H -0.01 0.51 0.30 -0.55 8.25 8.50 2fl1C1 ILE 220 HA -0.29 0.31 1.13 -0.75 4.18 4.57 2fl1C1 ILE 220 HB -0.09 -0.10 0.14 -0.04 1.89 1.80 2fl1C1 ILE 220 HG12 -0.21 0.07 0.00 -0.04 1.49 1.31 2fl1C1 ILE 220 HG13 -0.04 -0.10 -0.47 -0.04 1.21 0.57 2fl1C1 ILE 220 HG23 -0.42 0.02 -0.10 -0.04 0.93 0.38 2fl1C1 ILE 220 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.78 2fl1C1 GLU 221 H -0.24 0.49 0.32 -0.55 8.60 8.63 2fl1C1 GLU 221 HA -0.01 0.44 1.34 -0.75 4.29 5.31 2fl1C1 GLU 221 HB2 -0.03 -0.09 -0.15 -0.04 2.09 1.79 2fl1C1 GLU 221 HB3 -0.06 -0.02 -0.04 -0.04 1.99 1.83 2fl1C1 GLU 221 HG2 0.09 0.02 -0.09 -0.04 2.34 2.32 2fl1C1 GLU 221 HG3 0.06 -0.08 -0.11 -0.04 2.34 2.16 2fl1C1 HIS 222 H 0.10 0.40 0.35 -0.55 8.41 8.72 2fl1C1 HIS 222 HA -0.01 0.45 1.01 -0.75 4.63 5.32 2fl1C1 HIS 222 HB2 -0.04 -0.05 -0.11 -0.04 3.26 3.01 2fl1C1 HIS 222 HB3 -0.01 -0.10 0.12 -0.04 3.20 3.16 2fl1C1 HIS 222 HD2 0.01 0.18 0.07 -0.04 6.97 7.19 2fl1C1 HIS 222 HE1 0.02 -0.07 -0.03 -0.04 7.75 7.63 2fl1C1 ALA 223 H 0.23 0.76 0.38 -0.55 8.40 9.22 2fl1C1 ALA 223 HA -0.11 0.35 1.06 -0.75 4.34 4.89 2fl1C1 ALA 223 HB3 -0.03 0.02 0.04 -0.04 1.41 1.40 2fl1C1 ILE 224 H -0.19 0.47 0.31 -0.55 8.25 8.29 2fl1C1 ILE 224 HA -0.09 0.11 0.95 -0.75 4.18 4.39 2fl1C1 ILE 224 HB -0.09 0.03 -0.09 -0.04 1.89 1.70 2fl1C1 ILE 224 HG12 -0.09 0.10 -0.26 -0.04 1.49 1.20 2fl1C1 ILE 224 HG13 -0.07 0.13 0.13 -0.04 1.21 1.36 2fl1C1 ILE 224 HG23 -0.13 -0.03 -0.01 -0.04 0.93 0.72 2fl1C1 ILE 224 HD13 -0.05 -0.04 -0.04 -0.04 0.88 0.71 2fl1C1 ALA 225 H -0.27 0.79 0.28 -0.55 8.40 8.66 2fl1C1 ALA 225 HA -0.20 0.25 0.98 -0.75 4.34 4.62 2fl1C1 ALA 225 HB3 -0.95 -0.03 0.05 -0.04 1.41 0.44 2fl1C1 SER 226 H -0.02 0.59 0.39 -0.55 8.46 8.87 2fl1C1 SER 226 HA -0.08 0.02 0.44 -0.75 4.49 4.12 2fl1C1 SER 226 HB2 0.00 -0.04 0.14 -0.04 3.95 4.01 2fl1C1 SER 226 HB3 -0.03 0.17 -0.23 -0.04 3.93 3.80 2fl1C1 ARG 227 H -0.05 0.14 0.13 -0.55 8.46 8.13 2fl1C1 ARG 227 HA -0.40 0.10 0.84 -0.75 4.34 4.13 2fl1C1 ARG 227 HB2 -0.12 0.07 0.11 -0.04 1.90 1.91 2fl1C1 ARG 227 HB3 -0.28 -0.10 0.23 -0.04 1.80 1.61 2fl1C1 ARG 227 HG2 -0.27 -0.09 -0.12 -0.04 1.67 1.16 2fl1C1 ARG 227 HG3 -0.23 0.02 0.02 -0.04 1.67 1.44 2fl1C1 ARG 227 HD2 -1.09 0.04 0.16 -0.04 3.22 2.29 2fl1C1 ARG 227 HD3 -0.54 0.05 0.05 -0.04 3.22 2.74 2fl1C1 SER 228 H 0.09 0.10 0.14 -0.55 8.46 8.25 2fl1C1 SER 228 HA 0.45 0.03 0.38 -0.75 4.49 4.59 2fl1C1 SER 228 HB2 0.39 0.02 0.16 -0.04 3.95 4.48 2fl1C1 SER 228 HB3 0.19 0.11 0.14 -0.04 3.93 4.33 2fl1C1 ALA 229 H 0.16 0.09 0.18 -0.55 8.40 8.28 2fl1C1 ALA 229 HA 0.05 0.19 0.61 -0.75 4.34 4.43 2fl1C1 ALA 229 HB3 0.03 0.00 0.08 -0.04 1.41 1.49 2fl1C1 LEU 230 H 0.11 -0.04 -0.20 -0.55 8.37 7.69 2fl1C1 LEU 230 HA 0.04 0.21 0.74 -0.75 4.35 4.59 2fl1C1 LEU 230 HB2 0.08 -0.03 0.08 -0.04 1.64 1.73 2fl1C1 LEU 230 HB3 0.05 0.02 -0.01 -0.04 1.64 1.66 2fl1C1 LEU 230 HG 0.05 -0.06 -0.19 -0.04 1.64 1.41 2fl1C1 LEU 230 HD13 0.08 -0.01 0.02 -0.04 0.93 0.98 2fl1C1 LEU 230 HD23 0.03 0.02 -0.02 -0.04 0.89 0.88 2fl1C1 PRO 231 HA 0.03 0.11 0.12 -0.51 4.44 4.19 2fl1C1 PRO 231 HB2 0.02 0.00 0.05 -0.04 2.28 2.32 2fl1C1 PRO 231 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 2fl1C1 PRO 231 HG2 0.02 0.02 0.06 -0.04 2.03 2.09 2fl1C1 PRO 231 HG3 0.02 0.07 0.04 -0.04 2.03 2.13 2fl1C1 PRO 231 HD2 0.03 0.06 0.14 -0.04 3.68 3.87 2fl1C1 PRO 231 HD3 0.03 0.28 0.28 -0.04 3.65 4.20