============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 2 1.000 -36.971 39.473 1.209 -99.200 -91.000 TRP 8 1.040 -32.072 49.990 2.338 -99.200 -91.000 TRP6 8 1.020 -30.017 49.378 3.329 -99.200 -91.000 TYR 11 0.840 -29.246 36.811 -4.536 -99.200 -91.000 TYR 14 0.840 -28.617 37.686 3.650 -99.200 -91.000 TYR 16 0.840 -27.653 41.885 -1.222 -99.200 -91.000 PHE 19 1.000 -26.123 53.843 1.090 -99.200 -91.000 TRP 25 1.040 -13.669 48.072 4.958 -99.200 -91.000 TRP6 25 1.020 -14.041 47.446 7.198 -99.200 -91.000 PHE 31 1.000 -24.330 56.204 4.846 -99.200 -91.000 HIS 40 0.900 -23.082 44.298 10.327 -99.200 -91.000 PHE 52 1.000 -28.868 41.777 -5.871 -99.200 -91.000 PHE 65 1.000 -17.106 51.972 -9.807 -99.200 -91.000 TYR 67 0.840 -9.226 49.634 -6.256 -99.200 -91.000 TRP 69 1.040 -14.422 51.119 1.179 -99.200 -91.000 TRP6 69 1.020 -12.298 50.291 0.595 -99.200 -91.000 TRP 85 1.040 12.586 38.663 7.380 -99.200 -91.000 TRP6 85 1.020 12.636 40.764 6.318 -99.200 -91.000 TYR 93 0.840 13.094 47.839 10.761 -99.200 -91.000 PHE 100 1.000 2.792 51.760 -1.659 -99.200 -91.000 TYR 105 0.840 -9.104 41.108 1.129 -99.200 -91.000 TRP 116 1.040 -14.488 39.219 -3.190 -99.200 -91.000 TRP6 116 1.020 -14.509 37.639 -1.448 -99.200 -91.000 PHE 117 1.000 -8.864 42.930 -8.702 -99.200 -91.000 TYR 120 0.840 -4.208 53.630 3.571 -99.200 -91.000 TYR 131 0.840 -32.490 45.936 5.596 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c3aA1 ASP 1 HA 0.02 -0.06 0.19 -0.75 4.63 4.02 1c3aA1 ASP 1 HB2 0.01 -0.03 -0.01 -0.04 2.71 2.64 1c3aA1 ASP 1 HB3 -0.04 0.01 -0.04 -0.04 2.70 2.59 1c3aA1 PHE 2 H -0.30 0.27 0.15 -0.55 8.34 7.90 1c3aA1 PHE 2 HA -0.03 0.10 0.51 -0.75 4.62 4.45 1c3aA1 PHE 2 HB2 -0.06 -0.05 -0.01 -0.04 3.15 2.98 1c3aA1 PHE 2 HB3 -0.06 0.12 -0.22 -0.04 3.06 2.86 1c3aA1 PHE 2 HD2 -0.08 -0.01 -0.36 -0.04 7.28 6.79 1c3aA1 PHE 2 HE2 -0.09 0.06 -0.18 -0.04 7.38 7.13 1c3aA1 PHE 2 HZ -0.07 0.02 -0.22 -0.04 7.32 7.01 1c3aA1 ASP 3 H 0.16 0.21 0.07 -0.55 8.40 8.29 1c3aA1 ASP 3 HA -0.14 0.17 1.05 -0.75 4.63 4.96 1c3aA1 ASP 3 HB2 0.03 -0.04 0.00 -0.04 2.71 2.66 1c3aA1 ASP 3 HB3 0.02 0.09 -0.13 -0.04 2.70 2.64 1c3aA1 CYS 4 H 0.02 0.15 0.08 -0.55 8.50 8.20 1c3aA1 CYS 4 HA 0.15 0.05 0.60 -0.75 4.58 4.63 1c3aA1 CYS 4 HB2 0.19 0.10 0.01 -0.04 2.97 3.23 1c3aA1 CYS 4 HB3 0.31 0.02 -0.03 -0.04 2.97 3.23 1c3aA1 ILE 5 H 0.15 0.06 0.10 -0.55 8.25 8.01 1c3aA1 ILE 5 HA 0.09 0.06 0.34 -0.75 4.18 3.92 1c3aA1 ILE 5 HB -0.23 -0.06 0.06 -0.04 1.89 1.62 1c3aA1 ILE 5 HG12 -0.01 0.02 0.05 -0.04 1.49 1.51 1c3aA1 ILE 5 HG13 -0.03 -0.04 0.07 -0.04 1.21 1.18 1c3aA1 ILE 5 HG23 0.21 0.05 -0.10 -0.04 0.93 1.05 1c3aA1 ILE 5 HD13 -0.31 -0.00 -0.00 -0.04 0.88 0.53 1c3aA1 PRO 6 HA 0.13 0.04 0.45 -0.51 4.44 4.55 1c3aA1 PRO 6 HB2 0.08 0.02 0.02 -0.04 2.28 2.36 1c3aA1 PRO 6 HB3 0.08 0.02 0.13 -0.04 2.02 2.21 1c3aA1 PRO 6 HG2 0.12 0.02 0.12 -0.04 2.03 2.24 1c3aA1 PRO 6 HG3 0.07 0.03 0.09 -0.04 2.03 2.18 1c3aA1 PRO 6 HD2 0.10 0.04 0.22 -0.04 3.68 4.00 1c3aA1 PRO 6 HD3 0.08 0.13 0.18 -0.04 3.65 4.01 1c3aA1 GLY 7 H 0.13 0.15 0.07 -0.55 8.43 8.23 1c3aA1 GLY 7 HA2 0.01 -0.04 0.34 -0.51 4.01 3.81 1c3aA1 GLY 7 HA3 0.02 0.18 0.79 -0.51 4.01 4.49 1c3aA1 TRP 8 H 0.56 0.52 -0.32 -0.55 7.97 8.20 1c3aA1 TRP 8 HA 0.11 0.10 0.73 -0.75 4.62 4.81 1c3aA1 TRP 8 HB2 0.25 -0.02 0.03 -0.04 3.23 3.45 1c3aA1 TRP 8 HB3 0.30 0.05 -0.13 -0.04 3.23 3.40 1c3aA1 TRP 8 HD1 0.07 0.16 -0.31 -0.04 7.22 7.10 1c3aA1 TRP 8 HE1 -0.01 0.02 -0.13 -0.04 10.20 10.04 1c3aA1 TRP 8 HE3 0.32 0.09 -0.49 -0.04 7.59 7.47 1c3aA1 TRP 8 HZ2 -0.05 0.00 -0.15 -0.04 7.44 7.21 1c3aA1 TRP 8 HZ3 0.22 -0.09 -0.33 -0.04 7.13 6.89 1c3aA1 TRP 8 HH2 0.02 -0.03 -0.11 -0.04 7.19 7.03 1c3aA1 SER 9 H 0.28 0.22 0.29 -0.55 8.46 8.71 1c3aA1 SER 9 HA 0.23 0.09 0.57 -0.75 4.49 4.63 1c3aA1 SER 9 HB2 0.34 -0.05 0.04 -0.04 3.95 4.23 1c3aA1 SER 9 HB3 0.40 -0.02 0.10 -0.04 3.93 4.37 1c3aA1 ALA 10 H 0.25 0.19 0.21 -0.55 8.40 8.50 1c3aA1 ALA 10 HA 0.37 0.16 1.12 -0.75 4.34 5.23 1c3aA1 ALA 10 HB3 0.11 0.03 -0.05 -0.04 1.41 1.46 1c3aA1 TYR 11 H 0.35 0.66 0.17 -0.55 8.29 8.92 1c3aA1 TYR 11 HA -0.12 0.09 0.66 -0.75 4.56 4.44 1c3aA1 TYR 11 HB2 -1.55 0.10 -0.19 -0.04 3.06 1.38 1c3aA1 TYR 11 HB3 -0.20 -0.04 -0.10 -0.04 2.98 2.59 1c3aA1 TYR 11 HD2 -0.04 0.03 -0.13 -0.04 7.15 6.97 1c3aA1 TYR 11 HE2 0.07 -0.03 -0.09 -0.04 6.85 6.77 1c3aA1 ASP 12 H -0.59 0.12 0.11 -0.55 8.40 7.49 1c3aA1 ASP 12 HA -0.27 0.06 0.33 -0.75 4.63 4.00 1c3aA1 ASP 12 HB2 -0.34 -0.06 -0.12 -0.04 2.71 2.15 1c3aA1 ASP 12 HB3 -0.01 0.01 0.19 -0.04 2.70 2.85 1c3aA1 ARG 13 H -0.44 0.05 0.18 -0.55 8.46 7.70 1c3aA1 ARG 13 HA -0.71 0.25 0.82 -0.75 4.34 3.95 1c3aA1 ARG 13 HB2 -0.55 0.06 0.16 -0.04 1.90 1.54 1c3aA1 ARG 13 HB3 -0.40 -0.05 0.03 -0.04 1.80 1.34 1c3aA1 ARG 13 HG2 -0.85 -0.10 0.03 -0.04 1.67 0.72 1c3aA1 ARG 13 HG3 -1.13 0.05 -0.15 -0.04 1.67 0.40 1c3aA1 ARG 13 HD2 -0.35 0.05 0.02 -0.04 3.22 2.91 1c3aA1 ARG 13 HD3 -0.30 -0.03 0.01 -0.04 3.22 2.86 1c3aA1 TYR 14 H -0.08 0.49 -0.06 -0.55 8.29 8.09 1c3aA1 TYR 14 HA -0.34 0.29 1.08 -0.75 4.56 4.84 1c3aA1 TYR 14 HB2 -0.33 -0.04 -0.04 -0.04 3.06 2.61 1c3aA1 TYR 14 HB3 -0.40 0.02 0.08 -0.04 2.98 2.64 1c3aA1 TYR 14 HD2 -0.05 0.05 -0.12 -0.04 7.15 7.00 1c3aA1 TYR 14 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.71 1c3aA1 CYS 15 H -0.21 0.47 0.33 -0.55 8.50 8.54 1c3aA1 CYS 15 HA 0.28 0.20 1.03 -0.75 4.58 5.34 1c3aA1 CYS 15 HB2 -0.52 -0.09 0.11 -0.04 2.97 2.43 1c3aA1 CYS 15 HB3 0.37 0.11 -0.04 -0.04 2.97 3.36 1c3aA1 TYR 16 H 0.73 0.42 0.15 -0.55 8.29 9.04 1c3aA1 TYR 16 HA 0.50 0.29 1.06 -0.75 4.56 5.66 1c3aA1 TYR 16 HB2 0.40 -0.05 -0.08 -0.04 3.06 3.28 1c3aA1 TYR 16 HB3 0.25 0.06 0.14 -0.04 2.98 3.40 1c3aA1 TYR 16 HD2 0.26 0.06 -0.12 -0.04 7.15 7.31 1c3aA1 TYR 16 HE2 0.08 0.01 -0.09 -0.04 6.85 6.80 1c3aA1 GLN 17 H 0.24 0.43 0.25 -0.55 8.47 8.85 1c3aA1 GLN 17 HA -0.12 0.05 0.51 -0.75 4.36 4.05 1c3aA1 GLN 17 HB2 -0.66 0.14 -0.04 -0.04 2.15 1.55 1c3aA1 GLN 17 HB3 -1.09 -0.09 -0.13 -0.04 2.02 0.66 1c3aA1 GLN 17 HG2 -1.41 -0.07 -0.32 -0.04 2.40 0.56 1c3aA1 GLN 17 HG3 -0.59 -0.01 0.08 -0.04 2.39 1.84 1c3aA1 GLN 17 HE21 -0.39 -0.03 -0.05 -0.04 6.97 6.46 1c3aA1 GLN 17 HE22 -0.56 0.03 -0.02 -0.04 7.69 7.10 1c3aA1 ALA 18 H -0.28 0.24 0.16 -0.55 8.40 7.97 1c3aA1 ALA 18 HA -0.08 0.18 1.14 -0.75 4.34 4.82 1c3aA1 ALA 18 HB3 -0.14 0.01 -0.01 -0.04 1.41 1.23 1c3aA1 PHE 19 H 0.13 0.46 0.22 -0.55 8.34 8.60 1c3aA1 PHE 19 HA -0.10 0.13 0.89 -0.75 4.62 4.79 1c3aA1 PHE 19 HB2 -0.11 -0.04 0.10 -0.04 3.15 3.07 1c3aA1 PHE 19 HB3 -0.17 -0.02 0.03 -0.04 3.06 2.85 1c3aA1 PHE 19 HD2 -0.02 -0.03 -0.08 -0.04 7.28 7.11 1c3aA1 PHE 19 HE2 -0.11 -0.01 -0.10 -0.04 7.38 7.12 1c3aA1 PHE 19 HZ -0.33 0.03 -0.12 -0.04 7.32 6.85 1c3aA1 SER 20 H -0.01 0.14 0.18 -0.55 8.46 8.23 1c3aA1 SER 20 HA -0.06 0.18 0.67 -0.75 4.49 4.53 1c3aA1 SER 20 HB2 -0.02 -0.03 0.08 -0.04 3.95 3.94 1c3aA1 SER 20 HB3 -0.05 0.04 0.12 -0.04 3.93 4.00 1c3aA1 LYS 21 H -0.02 -0.01 -0.04 -0.55 8.42 7.80 1c3aA1 LYS 21 HA -0.05 0.10 0.47 -0.75 4.32 4.08 1c3aA1 LYS 21 HB2 -0.07 -0.05 0.10 -0.04 1.87 1.81 1c3aA1 LYS 21 HB3 -0.19 -0.03 0.05 -0.04 1.79 1.58 1c3aA1 LYS 21 HG2 -0.13 0.01 -0.11 -0.04 1.46 1.19 1c3aA1 LYS 21 HG3 -0.07 0.09 0.03 -0.04 1.46 1.47 1c3aA1 LYS 21 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.59 1c3aA1 LYS 21 HD3 -0.07 -0.02 -0.01 -0.04 1.68 1.54 1c3aA1 LYS 21 HE2 -0.04 0.02 -0.00 -0.04 2.99 2.93 1c3aA1 LYS 21 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1c3aA1 PRO 22 HA -0.09 0.23 0.24 -0.51 4.44 4.31 1c3aA1 PRO 22 HB2 -0.06 -0.08 -0.38 -0.04 2.28 1.72 1c3aA1 PRO 22 HB3 -0.06 0.06 -0.20 -0.04 2.02 1.77 1c3aA1 PRO 22 HG2 -0.04 -0.03 0.06 -0.04 2.03 1.98 1c3aA1 PRO 22 HG3 -0.03 0.03 -0.00 -0.04 2.03 1.98 1c3aA1 PRO 22 HD2 -0.05 -0.01 0.22 -0.04 3.68 3.80 1c3aA1 PRO 22 HD3 -0.04 0.30 0.22 -0.04 3.65 4.09 1c3aA1 LYS 23 H -0.04 0.86 0.34 -0.55 8.42 9.03 1c3aA1 LYS 23 HA 0.00 0.10 0.66 -0.75 4.32 4.32 1c3aA1 LYS 23 HB2 -0.02 0.02 -0.04 -0.04 1.87 1.80 1c3aA1 LYS 23 HB3 -0.00 -0.15 0.02 -0.04 1.79 1.62 1c3aA1 LYS 23 HG2 -0.10 0.11 -0.16 -0.04 1.46 1.26 1c3aA1 LYS 23 HG3 -0.20 0.08 -0.47 -0.04 1.46 0.82 1c3aA1 LYS 23 HD2 -0.24 0.02 -0.22 -0.04 1.69 1.21 1c3aA1 LYS 23 HD3 -0.09 -0.08 -0.17 -0.04 1.68 1.30 1c3aA1 LYS 23 HE2 -0.17 0.00 -0.11 -0.04 2.99 2.68 1c3aA1 LYS 23 HE3 -0.51 0.00 -0.13 -0.04 2.99 2.31 1c3aA1 ASN 24 H 0.10 0.04 0.11 -0.55 8.53 8.23 1c3aA1 ASN 24 HA 0.48 0.52 0.67 -0.75 4.76 5.68 1c3aA1 ASN 24 HB2 0.13 0.12 0.10 -0.04 2.88 3.19 1c3aA1 ASN 24 HB3 0.10 0.11 0.02 -0.04 2.79 2.98 1c3aA1 ASN 24 HD21 0.03 -0.03 0.04 -0.04 7.03 7.03 1c3aA1 ASN 24 HD22 0.04 0.11 0.05 -0.04 7.74 7.90 1c3aA1 TRP 25 H 0.26 0.25 0.05 -0.55 7.97 7.98 1c3aA1 TRP 25 HA -1.05 0.08 0.24 -0.75 4.62 3.14 1c3aA1 TRP 25 HB2 -1.44 0.01 0.12 -0.04 3.23 1.88 1c3aA1 TRP 25 HB3 -0.52 -0.02 0.14 -0.04 3.23 2.79 1c3aA1 TRP 25 HD1 -1.62 0.00 0.02 -0.04 7.22 5.58 1c3aA1 TRP 25 HE1 -0.29 0.35 0.07 -0.04 10.20 10.30 1c3aA1 TRP 25 HE3 -0.23 -0.04 -0.30 -0.04 7.59 6.98 1c3aA1 TRP 25 HZ2 -0.13 0.15 -0.12 -0.04 7.44 7.30 1c3aA1 TRP 25 HZ3 -0.11 0.00 -0.05 -0.04 7.13 6.93 1c3aA1 TRP 25 HH2 -0.08 0.03 -0.02 -0.04 7.19 7.07 1c3aA1 GLU 26 H 0.15 0.17 -0.07 -0.55 8.60 8.30 1c3aA1 GLU 26 HA 0.08 0.10 0.41 -0.75 4.29 4.13 1c3aA1 GLU 26 HB2 0.06 -0.06 0.14 -0.04 2.09 2.18 1c3aA1 GLU 26 HB3 0.04 0.05 0.01 -0.04 1.99 2.06 1c3aA1 GLU 26 HG2 0.07 0.04 0.03 -0.04 2.34 2.44 1c3aA1 GLU 26 HG3 0.23 0.04 0.04 -0.04 2.34 2.61 1c3aA1 ASP 27 H 0.01 0.07 -0.12 -0.55 8.40 7.81 1c3aA1 ASP 27 HA -0.03 0.04 0.23 -0.75 4.63 4.12 1c3aA1 ASP 27 HB2 0.01 -0.07 0.08 -0.04 2.71 2.69 1c3aA1 ASP 27 HB3 -0.02 0.07 -0.04 -0.04 2.70 2.66 1c3aA1 ALA 28 H -0.06 0.66 -0.37 -0.55 8.40 8.08 1c3aA1 ALA 28 HA -0.07 -0.00 0.31 -0.75 4.34 3.82 1c3aA1 ALA 28 HB3 -0.03 0.03 -0.05 -0.04 1.41 1.32 1c3aA1 GLU 29 H -0.51 0.65 -0.04 -0.55 8.60 8.15 1c3aA1 GLU 29 HA -0.32 -0.12 0.29 -0.75 4.29 3.39 1c3aA1 GLU 29 HB2 -1.12 0.03 0.18 -0.04 2.09 1.13 1c3aA1 GLU 29 HB3 -0.41 0.16 0.26 -0.04 1.99 1.95 1c3aA1 GLU 29 HG2 -0.26 -0.00 0.03 -0.04 2.34 2.07 1c3aA1 GLU 29 HG3 -0.18 0.02 -0.15 -0.04 2.34 1.99 1c3aA1 SER 30 H -0.14 0.48 -0.11 -0.55 8.46 8.15 1c3aA1 SER 30 HA -0.09 -0.01 0.22 -0.75 4.49 3.86 1c3aA1 SER 30 HB2 -0.03 0.09 0.01 -0.04 3.95 3.98 1c3aA1 SER 30 HB3 -0.04 -0.03 -0.00 -0.04 3.93 3.82 1c3aA1 PHE 31 H 0.04 0.53 -0.46 -0.55 8.34 7.90 1c3aA1 PHE 31 HA -0.14 -0.01 0.40 -0.75 4.62 4.12 1c3aA1 PHE 31 HB2 -0.17 0.01 0.08 -0.04 3.15 3.03 1c3aA1 PHE 31 HB3 -0.24 0.14 0.19 -0.04 3.06 3.12 1c3aA1 PHE 31 HD2 -0.43 -0.01 -0.09 -0.04 7.28 6.72 1c3aA1 PHE 31 HE2 -1.42 -0.02 -0.07 -0.04 7.38 5.83 1c3aA1 PHE 31 HZ -0.23 -0.01 -0.05 -0.04 7.32 6.99 1c3aA1 CYS 32 H -0.00 0.45 -0.01 -0.55 8.50 8.39 1c3aA1 CYS 32 HA -0.10 -0.05 0.26 -0.75 4.58 3.94 1c3aA1 CYS 32 HB2 -0.06 0.10 -0.03 -0.04 2.97 2.94 1c3aA1 CYS 32 HB3 0.08 -0.10 -0.17 -0.04 2.97 2.74 1c3aA1 GLU 33 H -0.15 0.47 -0.19 -0.55 8.60 8.18 1c3aA1 GLU 33 HA -0.23 0.19 0.14 -0.75 4.29 3.63 1c3aA1 GLU 33 HB2 -0.14 -0.00 -0.03 -0.04 2.09 1.87 1c3aA1 GLU 33 HB3 -0.18 -0.04 0.01 -0.04 1.99 1.74 1c3aA1 GLU 33 HG2 -0.52 0.35 0.09 -0.04 2.34 2.22 1c3aA1 GLU 33 HG3 -0.21 -0.01 -0.04 -0.04 2.34 2.04 1c3aA1 GLU 34 H -0.18 0.36 -0.63 -0.55 8.60 7.60 1c3aA1 GLU 34 HA -0.12 0.07 0.69 -0.75 4.29 4.17 1c3aA1 GLU 34 HB2 -0.19 0.14 0.12 -0.04 2.09 2.13 1c3aA1 GLU 34 HB3 -0.13 -0.10 0.02 -0.04 1.99 1.74 1c3aA1 GLU 34 HG2 -0.08 -0.07 -0.02 -0.04 2.34 2.13 1c3aA1 GLU 34 HG3 -0.10 0.04 -0.07 -0.04 2.34 2.17 1c3aA1 GLY 35 H -0.29 0.52 0.05 -0.55 8.43 8.16 1c3aA1 GLY 35 HA2 -0.20 -0.03 0.41 -0.51 4.01 3.68 1c3aA1 GLY 35 HA3 -0.16 -0.06 0.33 -0.51 4.01 3.61 1c3aA1 VAL 36 H -0.08 0.32 -0.17 -0.55 8.24 7.75 1c3aA1 VAL 36 HA -0.20 0.21 0.93 -0.75 4.13 4.31 1c3aA1 VAL 36 HB -0.89 -0.05 0.04 -0.04 2.12 1.18 1c3aA1 VAL 36 HG13 -0.92 -0.03 -0.11 -0.04 0.97 -0.14 1c3aA1 VAL 36 HG23 -0.31 -0.00 -0.24 -0.04 0.95 0.36 1c3aA1 LYS 37 H -0.14 0.23 -0.07 -0.55 8.42 7.89 1c3aA1 LYS 37 HA -0.10 0.10 0.39 -0.75 4.32 3.96 1c3aA1 LYS 37 HB2 -0.09 -0.12 0.01 -0.04 1.87 1.63 1c3aA1 LYS 37 HB3 -0.06 0.03 0.12 -0.04 1.79 1.84 1c3aA1 LYS 37 HG2 -0.07 0.02 0.06 -0.04 1.46 1.43 1c3aA1 LYS 37 HG3 -0.11 0.01 0.06 -0.04 1.46 1.38 1c3aA1 LYS 37 HD2 -0.11 -0.02 -0.08 -0.04 1.69 1.44 1c3aA1 LYS 37 HD3 -0.05 -0.00 0.01 -0.04 1.68 1.59 1c3aA1 LYS 37 HE2 -0.06 -0.01 0.01 -0.04 2.99 2.89 1c3aA1 LYS 37 HE3 -0.05 0.00 0.02 -0.04 2.99 2.92 1c3aA1 THR 38 H -0.05 0.03 0.18 -0.55 8.28 7.90 1c3aA1 THR 38 HA -0.05 0.10 0.38 -0.75 4.39 4.07 1c3aA1 THR 38 HB 0.09 -0.03 0.20 -0.04 4.32 4.53 1c3aA1 THR 38 HG23 0.04 -0.01 0.08 -0.04 1.22 1.28 1c3aA1 SER 39 H -0.13 0.44 -0.56 -0.55 8.46 7.66 1c3aA1 SER 39 HA 0.09 0.12 0.28 -0.75 4.49 4.22 1c3aA1 SER 39 HB2 -0.05 0.26 -0.52 -0.04 3.95 3.59 1c3aA1 SER 39 HB3 0.15 -0.18 -0.15 -0.04 3.93 3.71 1c3aA1 HIS 40 H 0.15 0.33 0.33 -0.55 8.41 8.67 1c3aA1 HIS 40 HA -0.05 0.03 0.47 -0.75 4.63 4.33 1c3aA1 HIS 40 HB2 -0.02 0.03 0.02 -0.04 3.26 3.25 1c3aA1 HIS 40 HB3 -0.04 -0.07 0.16 -0.04 3.20 3.22 1c3aA1 HIS 40 HD2 -0.03 -0.11 0.08 -0.04 6.97 6.87 1c3aA1 HIS 40 HE1 -0.01 -0.10 0.03 -0.04 7.75 7.62 1c3aA1 LEU 41 H -0.03 0.09 0.15 -0.55 8.37 8.03 1c3aA1 LEU 41 HA 0.05 0.11 0.53 -0.75 4.35 4.29 1c3aA1 LEU 41 HB2 -0.09 -0.01 -0.00 -0.04 1.64 1.50 1c3aA1 LEU 41 HB3 -0.01 0.01 -0.13 -0.04 1.64 1.47 1c3aA1 LEU 41 HG -0.35 -0.06 -0.02 -0.04 1.64 1.17 1c3aA1 LEU 41 HD13 -0.87 0.03 -0.12 -0.04 0.93 -0.06 1c3aA1 LEU 41 HD23 -0.05 -0.01 -0.17 -0.04 0.89 0.63 1c3aA1 VAL 42 H 0.10 0.48 0.29 -0.55 8.24 8.55 1c3aA1 VAL 42 HA 0.07 0.10 0.26 -0.75 4.13 3.81 1c3aA1 VAL 42 HB 0.15 -0.02 -0.13 -0.04 2.12 2.08 1c3aA1 VAL 42 HG13 0.32 0.02 -0.19 -0.04 0.97 1.08 1c3aA1 VAL 42 HG23 0.07 0.00 0.05 -0.04 0.95 1.03 1c3aA1 SER 43 H 0.00 0.24 0.14 -0.55 8.46 8.30 1c3aA1 SER 43 HA -0.09 0.12 0.72 -0.75 4.49 4.49 1c3aA1 SER 43 HB2 -0.10 -0.03 0.06 -0.04 3.95 3.84 1c3aA1 SER 43 HB3 -0.05 -0.01 -0.06 -0.04 3.93 3.77 1c3aA1 ILE 44 H -0.06 0.24 -0.05 -0.55 8.25 7.83 1c3aA1 ILE 44 HA 0.13 0.12 0.86 -0.75 4.18 4.55 1c3aA1 ILE 44 HB 0.42 0.03 0.10 -0.04 1.89 2.40 1c3aA1 ILE 44 HG12 -0.08 -0.02 -0.24 -0.04 1.49 1.11 1c3aA1 ILE 44 HG13 0.24 0.05 -0.12 -0.04 1.21 1.33 1c3aA1 ILE 44 HG23 0.29 -0.02 -0.14 -0.04 0.93 1.02 1c3aA1 ILE 44 HD13 0.11 0.05 -0.30 -0.04 0.88 0.70 1c3aA1 GLU 45 H 0.13 0.23 -0.08 -0.55 8.60 8.33 1c3aA1 GLU 45 HA 0.12 0.18 0.60 -0.75 4.29 4.43 1c3aA1 GLU 45 HB2 0.15 -0.03 0.05 -0.04 2.09 2.22 1c3aA1 GLU 45 HB3 0.11 0.03 0.02 -0.04 1.99 2.11 1c3aA1 GLU 45 HG2 0.07 0.04 -0.01 -0.04 2.34 2.39 1c3aA1 GLU 45 HG3 0.05 -0.06 -0.18 -0.04 2.34 2.11 1c3aA1 SER 46 H 0.16 0.09 -0.06 -0.55 8.46 8.11 1c3aA1 SER 46 HA 0.10 0.27 0.68 -0.75 4.49 4.78 1c3aA1 SER 46 HB2 0.10 0.01 0.09 -0.04 3.95 4.11 1c3aA1 SER 46 HB3 0.12 0.18 -0.24 -0.04 3.93 3.95 1c3aA1 SER 47 H 0.07 0.26 0.13 -0.55 8.46 8.38 1c3aA1 SER 47 HA 0.07 0.11 0.28 -0.75 4.49 4.20 1c3aA1 SER 47 HB2 0.06 0.03 0.05 -0.04 3.95 4.04 1c3aA1 SER 47 HB3 0.04 0.08 0.09 -0.04 3.93 4.10 1c3aA1 GLY 48 H 0.11 0.06 -0.31 -0.55 8.43 7.75 1c3aA1 GLY 48 HA2 0.11 0.12 0.30 -0.51 4.01 4.03 1c3aA1 GLY 48 HA3 0.20 0.07 0.24 -0.51 4.01 4.01 1c3aA1 GLU 49 H 0.14 0.11 -0.15 -0.55 8.60 8.14 1c3aA1 GLU 49 HA -0.51 0.08 0.39 -0.75 4.29 3.50 1c3aA1 GLU 49 HB2 0.23 -0.03 0.12 -0.04 2.09 2.36 1c3aA1 GLU 49 HB3 0.13 -0.04 0.15 -0.04 1.99 2.20 1c3aA1 GLU 49 HG2 0.15 0.04 -0.03 -0.04 2.34 2.45 1c3aA1 GLU 49 HG3 0.16 0.02 0.04 -0.04 2.34 2.52 1c3aA1 GLY 50 H 0.09 0.44 -0.22 -0.55 8.43 8.20 1c3aA1 GLY 50 HA2 0.12 0.01 0.31 -0.51 4.01 3.95 1c3aA1 GLY 50 HA3 0.13 0.08 0.26 -0.51 4.01 3.97 1c3aA1 ASP 51 H 0.04 0.47 -0.16 -0.55 8.40 8.20 1c3aA1 ASP 51 HA 0.02 0.04 0.35 -0.75 4.63 4.29 1c3aA1 ASP 51 HB2 0.05 0.10 0.12 -0.04 2.71 2.94 1c3aA1 ASP 51 HB3 0.04 -0.02 0.04 -0.04 2.70 2.72 1c3aA1 PHE 52 H -0.04 0.30 -0.50 -0.55 8.34 7.55 1c3aA1 PHE 52 HA -0.16 0.07 0.53 -0.75 4.62 4.30 1c3aA1 PHE 52 HB2 -0.72 -0.00 0.08 -0.04 3.15 2.47 1c3aA1 PHE 52 HB3 -0.63 0.12 0.21 -0.04 3.06 2.71 1c3aA1 PHE 52 HD2 -0.55 0.01 -0.09 -0.04 7.28 6.61 1c3aA1 PHE 52 HE2 -0.21 0.01 -0.12 -0.04 7.38 7.01 1c3aA1 PHE 52 HZ 0.08 -0.04 -0.20 -0.04 7.32 7.12 1c3aA1 VAL 53 H -0.07 0.57 0.08 -0.55 8.24 8.28 1c3aA1 VAL 53 HA -0.26 -0.03 0.30 -0.75 4.13 3.38 1c3aA1 VAL 53 HB 0.02 0.09 0.10 -0.04 2.12 2.29 1c3aA1 VAL 53 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.85 1c3aA1 VAL 53 HG23 0.00 0.01 -0.02 -0.04 0.95 0.90 1c3aA1 ALA 54 H -0.05 0.43 -0.41 -0.55 8.40 7.82 1c3aA1 ALA 54 HA -0.01 0.04 0.33 -0.75 4.34 3.95 1c3aA1 ALA 54 HB3 0.01 0.06 -0.01 -0.04 1.41 1.43 1c3aA1 GLN 55 H -0.12 0.41 -0.08 -0.55 8.47 8.14 1c3aA1 GLN 55 HA -0.07 0.02 0.34 -0.75 4.36 3.89 1c3aA1 GLN 55 HB2 -0.22 0.07 0.20 -0.04 2.15 2.15 1c3aA1 GLN 55 HB3 -0.11 -0.05 0.03 -0.04 2.02 1.85 1c3aA1 GLN 55 HG2 -0.03 -0.05 0.06 -0.04 2.40 2.34 1c3aA1 GLN 55 HG3 -0.04 0.11 0.17 -0.04 2.39 2.59 1c3aA1 GLN 55 HE21 0.04 -0.06 -0.01 -0.04 6.97 6.90 1c3aA1 GLN 55 HE22 0.01 -0.02 0.02 -0.04 7.69 7.66 1c3aA1 LEU 56 H -0.42 0.70 -0.19 -0.55 8.37 7.92 1c3aA1 LEU 56 HA -0.28 -0.02 0.28 -0.75 4.35 3.57 1c3aA1 LEU 56 HB2 -0.74 0.16 0.01 -0.04 1.64 1.03 1c3aA1 LEU 56 HB3 -0.28 0.04 0.08 -0.04 1.64 1.45 1c3aA1 LEU 56 HG -0.45 -0.01 -0.06 -0.04 1.64 1.09 1c3aA1 LEU 56 HD13 -0.07 -0.02 -0.17 -0.04 0.93 0.63 1c3aA1 LEU 56 HD23 -0.14 -0.01 -0.06 -0.04 0.89 0.64 1c3aA1 VAL 57 H -0.16 0.69 -0.02 -0.55 8.24 8.20 1c3aA1 VAL 57 HA -0.15 -0.08 0.35 -0.75 4.13 3.49 1c3aA1 VAL 57 HB -0.09 0.19 0.17 -0.04 2.12 2.35 1c3aA1 VAL 57 HG13 -0.25 -0.02 -0.16 -0.04 0.97 0.50 1c3aA1 VAL 57 HG23 -0.12 -0.01 0.00 -0.04 0.95 0.78 1c3aA1 ALA 58 H -0.07 0.57 -0.21 -0.55 8.40 8.15 1c3aA1 ALA 58 HA 0.04 0.02 0.36 -0.75 4.34 4.01 1c3aA1 ALA 58 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.45 1c3aA1 GLU 59 H -0.08 0.44 -0.42 -0.55 8.60 7.99 1c3aA1 GLU 59 HA -0.03 0.11 0.87 -0.75 4.29 4.48 1c3aA1 GLU 59 HB2 -0.06 -0.03 -0.01 -0.04 2.09 1.95 1c3aA1 GLU 59 HB3 -0.10 0.07 0.15 -0.04 1.99 2.06 1c3aA1 GLU 59 HG2 -0.05 -0.02 -0.13 -0.04 2.34 2.10 1c3aA1 GLU 59 HG3 -0.03 -0.04 0.05 -0.04 2.34 2.27 1c3aA1 LYS 60 H -0.09 0.56 0.18 -0.55 8.42 8.52 1c3aA1 LYS 60 HA -0.07 0.17 0.87 -0.75 4.32 4.54 1c3aA1 LYS 60 HB2 -0.13 -0.02 0.02 -0.04 1.87 1.70 1c3aA1 LYS 60 HB3 -0.13 -0.01 0.16 -0.04 1.79 1.76 1c3aA1 LYS 60 HG2 -0.10 0.05 -0.02 -0.04 1.46 1.34 1c3aA1 LYS 60 HG3 -0.12 -0.11 0.04 -0.04 1.46 1.24 1c3aA1 LYS 60 HD2 -0.09 -0.01 0.06 -0.04 1.69 1.61 1c3aA1 LYS 60 HD3 -0.07 0.11 -0.14 -0.04 1.68 1.54 1c3aA1 LYS 60 HE2 -0.05 -0.01 0.02 -0.04 2.99 2.91 1c3aA1 LYS 60 HE3 -0.04 -0.01 -0.00 -0.04 2.99 2.90 1c3aA1 ILE 61 H -0.06 0.55 -0.07 -0.55 8.25 8.11 1c3aA1 ILE 61 HA -0.05 0.06 0.96 -0.75 4.18 4.39 1c3aA1 ILE 61 HB -0.22 0.14 0.15 -0.04 1.89 1.93 1c3aA1 ILE 61 HG12 -0.13 -0.02 -0.29 -0.04 1.49 1.01 1c3aA1 ILE 61 HG13 -0.15 -0.10 -0.35 -0.04 1.21 0.56 1c3aA1 ILE 61 HG23 -0.11 -0.01 -0.12 -0.04 0.93 0.65 1c3aA1 ILE 61 HD13 -0.27 -0.00 -0.10 -0.04 0.88 0.47 1c3aA1 LYS 62 H 0.01 0.05 0.04 -0.55 8.42 7.97 1c3aA1 LYS 62 HA 0.06 0.25 0.80 -0.75 4.32 4.67 1c3aA1 LYS 62 HB2 0.00 -0.06 0.06 -0.04 1.87 1.83 1c3aA1 LYS 62 HB3 0.01 -0.03 -0.05 -0.04 1.79 1.67 1c3aA1 LYS 62 HG2 -0.00 -0.04 -0.03 -0.04 1.46 1.34 1c3aA1 LYS 62 HG3 0.01 0.10 -0.10 -0.04 1.46 1.43 1c3aA1 LYS 62 HD2 -0.02 0.17 -0.14 -0.04 1.69 1.66 1c3aA1 LYS 62 HD3 -0.01 -0.13 -0.48 -0.04 1.68 1.01 1c3aA1 LYS 62 HE2 -0.03 0.06 -0.03 -0.04 2.99 2.95 1c3aA1 LYS 62 HE3 -0.01 -0.08 -0.01 -0.04 2.99 2.84 1c3aA1 THR 63 H 0.03 -0.02 0.08 -0.55 8.28 7.82 1c3aA1 THR 63 HA 0.01 -0.02 0.38 -0.75 4.39 4.01 1c3aA1 THR 63 HB 0.02 0.07 -0.06 -0.04 4.32 4.31 1c3aA1 THR 63 HG23 -0.00 -0.01 0.06 -0.04 1.22 1.23 1c3aA1 SER 64 H -0.02 0.03 0.18 -0.55 8.46 8.11 1c3aA1 SER 64 HA -0.14 0.08 0.42 -0.75 4.49 4.09 1c3aA1 SER 64 HB2 -0.12 0.05 0.14 -0.04 3.95 3.98 1c3aA1 SER 64 HB3 -0.08 -0.01 0.18 -0.04 3.93 3.98 1c3aA1 PHE 65 H -0.06 0.23 0.27 -0.55 8.34 8.23 1c3aA1 PHE 65 HA -0.08 0.11 0.59 -0.75 4.62 4.48 1c3aA1 PHE 65 HB2 -0.10 -0.12 0.26 -0.04 3.15 3.15 1c3aA1 PHE 65 HB3 -0.08 0.09 0.10 -0.04 3.06 3.13 1c3aA1 PHE 65 HD2 -0.08 0.06 -0.20 -0.04 7.28 7.02 1c3aA1 PHE 65 HE2 -0.06 0.07 -0.24 -0.04 7.38 7.11 1c3aA1 PHE 65 HZ -0.05 -0.00 -0.16 -0.04 7.32 7.08 1c3aA1 GLN 66 H 0.20 -0.01 0.28 -0.55 8.47 8.39 1c3aA1 GLN 66 HA -0.31 0.12 0.72 -0.75 4.36 4.13 1c3aA1 GLN 66 HB2 -0.10 0.09 -0.18 -0.04 2.15 1.92 1c3aA1 GLN 66 HB3 -0.02 -0.00 0.04 -0.04 2.02 2.00 1c3aA1 GLN 66 HG2 -0.47 -0.04 -0.01 -0.04 2.40 1.84 1c3aA1 GLN 66 HG3 -0.24 0.02 0.09 -0.04 2.39 2.22 1c3aA1 GLN 66 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.89 1c3aA1 GLN 66 HE22 -0.09 -0.00 0.01 -0.04 7.69 7.56 1c3aA1 TYR 67 H 0.15 0.15 0.34 -0.55 8.29 8.38 1c3aA1 TYR 67 HA 0.08 0.31 0.83 -0.75 4.56 5.03 1c3aA1 TYR 67 HB2 -0.27 -0.06 -0.06 -0.04 3.06 2.63 1c3aA1 TYR 67 HB3 -0.14 0.02 -0.05 -0.04 2.98 2.77 1c3aA1 TYR 67 HD2 -0.01 0.03 -0.21 -0.04 7.15 6.92 1c3aA1 TYR 67 HE2 -0.06 -0.04 -0.10 -0.04 6.85 6.61 1c3aA1 VAL 68 H 0.16 0.44 0.25 -0.55 8.24 8.54 1c3aA1 VAL 68 HA -0.18 0.33 0.92 -0.75 4.13 4.45 1c3aA1 VAL 68 HB 0.01 -0.15 0.06 -0.04 2.12 2.00 1c3aA1 VAL 68 HG13 -0.06 0.05 -0.24 -0.04 0.97 0.69 1c3aA1 VAL 68 HG23 -0.48 0.00 -0.22 -0.04 0.95 0.20 1c3aA1 TRP 69 H 0.00 0.77 0.27 -0.55 7.97 8.46 1c3aA1 TRP 69 HA 0.13 0.05 0.52 -0.75 4.62 4.57 1c3aA1 TRP 69 HB2 -0.02 -0.02 0.10 -0.04 3.23 3.24 1c3aA1 TRP 69 HB3 -0.02 0.02 -0.06 -0.04 3.23 3.13 1c3aA1 TRP 69 HD1 -0.08 -0.01 -0.29 -0.04 7.22 6.80 1c3aA1 TRP 69 HE1 0.03 -0.10 -0.34 -0.04 10.20 9.75 1c3aA1 TRP 69 HE3 0.18 0.11 -0.12 -0.04 7.59 7.72 1c3aA1 TRP 69 HZ2 0.02 -0.00 -0.05 -0.04 7.44 7.36 1c3aA1 TRP 69 HZ3 -0.01 0.02 -0.40 -0.04 7.13 6.71 1c3aA1 TRP 69 HH2 -0.07 0.05 -0.24 -0.04 7.19 6.89 1c3aA1 ILE 70 H 0.47 0.51 0.45 -0.55 8.25 9.13 1c3aA1 ILE 70 HA 0.08 0.10 0.74 -0.75 4.18 4.35 1c3aA1 ILE 70 HB 0.11 0.06 -0.04 -0.04 1.89 1.97 1c3aA1 ILE 70 HG12 -0.24 -0.05 -0.15 -0.04 1.49 1.01 1c3aA1 ILE 70 HG13 -0.14 -0.03 -0.05 -0.04 1.21 0.95 1c3aA1 ILE 70 HG23 -0.36 -0.05 -0.12 -0.04 0.93 0.36 1c3aA1 ILE 70 HD13 0.08 0.06 -0.14 -0.04 0.88 0.84 1c3aA1 GLY 71 H -0.02 0.51 0.11 -0.55 8.43 8.48 1c3aA1 GLY 71 HA2 0.22 0.05 0.44 -0.51 4.01 4.20 1c3aA1 GLY 71 HA3 0.06 0.16 0.27 -0.51 4.01 3.98 1c3aA1 LEU 72 H -0.01 0.07 -0.45 -0.55 8.37 7.43 1c3aA1 LEU 72 HA -0.07 0.12 0.64 -0.75 4.35 4.29 1c3aA1 LEU 72 HB2 -0.43 -0.06 0.02 -0.04 1.64 1.13 1c3aA1 LEU 72 HB3 -0.22 -0.03 -0.04 -0.04 1.64 1.30 1c3aA1 LEU 72 HG -0.38 -0.03 -0.05 -0.04 1.64 1.15 1c3aA1 LEU 72 HD13 -0.58 -0.01 -0.10 -0.04 0.93 0.20 1c3aA1 LEU 72 HD23 -0.14 0.02 -0.03 -0.04 0.89 0.69 1c3aA1 ARG 73 H -0.08 0.25 0.26 -0.55 8.46 8.33 1c3aA1 ARG 73 HA -0.29 0.28 1.12 -0.75 4.34 4.70 1c3aA1 ARG 73 HB2 -1.02 -0.00 -0.16 -0.04 1.90 0.68 1c3aA1 ARG 73 HB3 -0.37 -0.02 -0.02 -0.04 1.80 1.35 1c3aA1 ARG 73 HG2 -0.46 0.15 -0.05 -0.04 1.67 1.27 1c3aA1 ARG 73 HG3 -1.06 -0.04 0.01 -0.04 1.67 0.55 1c3aA1 ARG 73 HD2 -1.55 -0.03 -0.07 -0.04 3.22 1.53 1c3aA1 ARG 73 HD3 -0.42 0.02 -0.10 -0.04 3.22 2.68 1c3aA1 ILE 74 H -0.16 0.66 0.32 -0.55 8.25 8.52 1c3aA1 ILE 74 HA 0.01 -0.00 0.67 -0.75 4.18 4.11 1c3aA1 ILE 74 HB -0.08 0.05 0.26 -0.04 1.89 2.08 1c3aA1 ILE 74 HG12 0.15 -0.05 0.00 -0.04 1.49 1.55 1c3aA1 ILE 74 HG13 0.28 0.03 -0.05 -0.04 1.21 1.43 1c3aA1 ILE 74 HG23 -0.03 0.00 -0.13 -0.04 0.93 0.74 1c3aA1 ILE 74 HD13 -0.00 0.01 0.01 -0.04 0.88 0.86 1c3aA1 GLN 75 H -0.04 0.12 0.18 -0.55 8.47 8.19 1c3aA1 GLN 75 HA -0.07 0.16 0.43 -0.75 4.36 4.12 1c3aA1 GLN 75 HB2 -0.03 -0.05 0.03 -0.04 2.15 2.06 1c3aA1 GLN 75 HB3 -0.03 0.00 0.08 -0.04 2.02 2.03 1c3aA1 GLN 75 HG2 -0.04 0.02 0.12 -0.04 2.40 2.46 1c3aA1 GLN 75 HG3 -0.02 -0.01 0.04 -0.04 2.39 2.35 1c3aA1 GLN 75 HE21 -0.09 -0.05 -0.10 -0.04 6.97 6.69 1c3aA1 GLN 75 HE22 -0.07 0.30 0.01 -0.04 7.69 7.89 1c3aA1 ASN 76 H -0.03 -0.05 -0.23 -0.55 8.53 7.67 1c3aA1 ASN 76 HA -0.02 -0.01 0.37 -0.75 4.76 4.35 1c3aA1 ASN 76 HB2 -0.03 0.06 -0.10 -0.04 2.88 2.76 1c3aA1 ASN 76 HB3 -0.03 -0.07 -0.03 -0.04 2.79 2.61 1c3aA1 ASN 76 HD21 -0.02 0.02 0.01 -0.04 7.03 7.00 1c3aA1 ASN 76 HD22 -0.03 0.02 -0.03 -0.04 7.74 7.66 1c3aA1 LYS 77 H -0.02 -0.00 0.17 -0.55 8.42 8.01 1c3aA1 LYS 77 HA -0.03 0.25 0.81 -0.75 4.32 4.60 1c3aA1 LYS 77 HB2 -0.01 -0.07 0.10 -0.04 1.87 1.85 1c3aA1 LYS 77 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 1c3aA1 LYS 77 HG2 -0.02 0.08 -0.01 -0.04 1.46 1.48 1c3aA1 LYS 77 HG3 -0.02 0.01 -0.00 -0.04 1.46 1.41 1c3aA1 LYS 77 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 1c3aA1 LYS 77 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1c3aA1 LYS 77 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 1c3aA1 LYS 77 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 1c3aA1 GLU 78 H -0.03 -0.06 0.02 -0.55 8.60 7.98 1c3aA1 GLU 78 HA -0.03 0.06 0.39 -0.75 4.29 3.95 1c3aA1 GLU 78 HB2 -0.04 0.07 -0.04 -0.04 2.09 2.04 1c3aA1 GLU 78 HB3 -0.05 -0.05 0.06 -0.04 1.99 1.91 1c3aA1 GLU 78 HG2 -0.03 0.08 0.01 -0.04 2.34 2.36 1c3aA1 GLU 78 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 1c3aA1 GLN 79 H -0.05 0.08 0.12 -0.55 8.47 8.07 1c3aA1 GLN 79 HA -0.03 0.13 0.27 -0.75 4.36 3.98 1c3aA1 GLN 79 HB2 -0.07 -0.06 0.03 -0.04 2.15 2.01 1c3aA1 GLN 79 HB3 -0.04 -0.01 0.02 -0.04 2.02 1.94 1c3aA1 GLN 79 HG2 -0.03 0.08 0.03 -0.04 2.40 2.44 1c3aA1 GLN 79 HG3 -0.04 -0.00 0.09 -0.04 2.39 2.39 1c3aA1 GLN 79 HE21 -0.07 0.05 -0.12 -0.04 6.97 6.78 1c3aA1 GLN 79 HE22 -0.04 0.06 -0.02 -0.04 7.69 7.64 1c3aA1 GLN 80 H -0.07 0.20 -0.23 -0.55 8.47 7.82 1c3aA1 GLN 80 HA -0.05 0.18 0.53 -0.75 4.36 4.26 1c3aA1 GLN 80 HB2 -0.08 -0.08 0.06 -0.04 2.15 2.01 1c3aA1 GLN 80 HB3 -0.07 0.14 -0.08 -0.04 2.02 1.97 1c3aA1 GLN 80 HG2 -0.14 0.02 -0.10 -0.04 2.40 2.14 1c3aA1 GLN 80 HG3 -0.12 -0.10 -0.09 -0.04 2.39 2.03 1c3aA1 GLN 80 HE21 -0.32 0.21 -0.07 -0.04 6.97 6.75 1c3aA1 GLN 80 HE22 -0.23 -0.06 -0.08 -0.04 7.69 7.27 1c3aA1 CYS 81 H -0.05 0.16 0.06 -0.55 8.50 8.11 1c3aA1 CYS 81 HA -0.05 0.25 0.73 -0.75 4.58 4.76 1c3aA1 CYS 81 HB2 -0.03 0.01 0.04 -0.04 2.97 2.95 1c3aA1 CYS 81 HB3 -0.03 0.01 0.11 -0.04 2.97 3.02 1c3aA1 ARG 82 H -0.11 0.04 -0.22 -0.55 8.46 7.61 1c3aA1 ARG 82 HA -0.08 0.03 0.46 -0.75 4.34 3.99 1c3aA1 ARG 82 HB2 -0.16 -0.05 0.08 -0.04 1.90 1.72 1c3aA1 ARG 82 HB3 -0.26 0.03 -0.04 -0.04 1.80 1.49 1c3aA1 ARG 82 HG2 -0.12 -0.01 0.01 -0.04 1.67 1.52 1c3aA1 ARG 82 HG3 -0.10 0.12 0.07 -0.04 1.67 1.71 1c3aA1 ARG 82 HD2 -0.06 -0.00 -0.00 -0.04 3.22 3.12 1c3aA1 ARG 82 HD3 -0.06 -0.04 -0.01 -0.04 3.22 3.07 1c3aA1 SER 83 H -0.06 0.13 0.26 -0.55 8.46 8.25 1c3aA1 SER 83 HA -0.06 0.12 0.58 -0.75 4.49 4.38 1c3aA1 SER 83 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.92 1c3aA1 SER 83 HB3 -0.02 0.04 0.12 -0.04 3.93 4.03 1c3aA1 GLU 84 H -0.07 0.15 -0.05 -0.55 8.60 8.09 1c3aA1 GLU 84 HA 0.05 0.12 0.66 -0.75 4.29 4.37 1c3aA1 GLU 84 HB2 0.12 0.02 -0.14 -0.04 2.09 2.05 1c3aA1 GLU 84 HB3 0.06 0.03 -0.27 -0.04 1.99 1.77 1c3aA1 GLU 84 HG2 0.01 -0.12 -0.09 -0.04 2.34 2.11 1c3aA1 GLU 84 HG3 0.03 0.04 -0.13 -0.04 2.34 2.25 1c3aA1 TRP 85 H 0.52 0.59 0.17 -0.55 7.97 8.70 1c3aA1 TRP 85 HA 0.01 0.14 0.48 -0.75 4.62 4.50 1c3aA1 TRP 85 HB2 0.01 -0.11 -0.02 -0.04 3.23 3.07 1c3aA1 TRP 85 HB3 0.01 -0.04 0.10 -0.04 3.23 3.26 1c3aA1 TRP 85 HD1 0.02 0.44 -0.22 -0.04 7.22 7.42 1c3aA1 TRP 85 HE1 0.03 0.00 -0.04 -0.04 10.20 10.15 1c3aA1 TRP 85 HE3 0.01 -0.04 0.00 -0.04 7.59 7.53 1c3aA1 TRP 85 HZ2 0.07 0.06 0.07 -0.04 7.44 7.61 1c3aA1 TRP 85 HZ3 0.01 0.00 -0.01 -0.04 7.13 7.09 1c3aA1 TRP 85 HH2 0.04 0.01 -0.00 -0.04 7.19 7.20 1c3aA1 SER 86 H 0.28 0.19 0.09 -0.55 8.46 8.47 1c3aA1 SER 86 HA 0.09 0.16 0.43 -0.75 4.49 4.42 1c3aA1 SER 86 HB2 0.07 0.05 0.20 -0.04 3.95 4.22 1c3aA1 SER 86 HB3 0.09 0.01 0.13 -0.04 3.93 4.12 1c3aA1 ASP 87 H 0.16 0.10 -0.73 -0.55 8.40 7.38 1c3aA1 ASP 87 HA 0.04 0.22 0.62 -0.75 4.63 4.76 1c3aA1 ASP 87 HB2 0.00 0.05 0.15 -0.04 2.71 2.87 1c3aA1 ASP 87 HB3 0.02 0.06 -0.10 -0.04 2.70 2.64 1c3aA1 ALA 88 H 0.09 0.28 0.04 -0.55 8.40 8.27 1c3aA1 ALA 88 HA 0.08 0.06 0.27 -0.75 4.34 3.99 1c3aA1 ALA 88 HB3 0.04 0.05 -0.00 -0.04 1.41 1.46 1c3aA1 SER 89 H 0.16 -0.07 -0.27 -0.55 8.46 7.73 1c3aA1 SER 89 HA 0.08 0.23 0.93 -0.75 4.49 4.98 1c3aA1 SER 89 HB2 0.01 0.04 0.06 -0.04 3.95 4.02 1c3aA1 SER 89 HB3 -0.00 0.09 -0.07 -0.04 3.93 3.91 1c3aA1 SER 90 H 0.12 0.14 0.15 -0.55 8.46 8.32 1c3aA1 SER 90 HA 0.16 0.18 0.57 -0.75 4.49 4.65 1c3aA1 SER 90 HB2 0.10 0.07 -0.03 -0.04 3.95 4.05 1c3aA1 SER 90 HB3 0.08 0.04 0.10 -0.04 3.93 4.11 1c3aA1 VAL 91 H 0.10 0.42 0.16 -0.55 8.24 8.38 1c3aA1 VAL 91 HA 0.71 0.06 0.66 -0.75 4.13 4.82 1c3aA1 VAL 91 HB -0.06 0.05 0.15 -0.04 2.12 2.23 1c3aA1 VAL 91 HG13 -0.15 -0.01 -0.17 -0.04 0.97 0.60 1c3aA1 VAL 91 HG23 -0.58 0.07 -0.29 -0.04 0.95 0.11 1c3aA1 ASN 92 H 0.32 0.22 0.11 -0.55 8.53 8.64 1c3aA1 ASN 92 HA 0.12 0.21 0.82 -0.75 4.76 5.15 1c3aA1 ASN 92 HB2 0.10 0.01 0.11 -0.04 2.88 3.06 1c3aA1 ASN 92 HB3 0.11 -0.01 -0.03 -0.04 2.79 2.83 1c3aA1 ASN 92 HD21 0.04 -0.01 -0.07 -0.04 7.03 6.95 1c3aA1 ASN 92 HD22 0.06 0.00 -0.03 -0.04 7.74 7.73 1c3aA1 TYR 93 H 0.36 0.10 -0.03 -0.55 8.29 8.18 1c3aA1 TYR 93 HA 0.08 0.18 0.86 -0.75 4.56 4.92 1c3aA1 TYR 93 HB2 0.08 0.06 -0.17 -0.04 3.06 2.98 1c3aA1 TYR 93 HB3 0.16 -0.05 0.04 -0.04 2.98 3.09 1c3aA1 TYR 93 HD2 0.09 -0.00 -0.04 -0.04 7.15 7.16 1c3aA1 TYR 93 HE2 0.05 -0.01 -0.07 -0.04 6.85 6.78 1c3aA1 GLU 94 H -0.20 0.32 0.16 -0.55 8.60 8.33 1c3aA1 GLU 94 HA -0.19 0.16 0.77 -0.75 4.29 4.27 1c3aA1 GLU 94 HB2 -0.11 0.02 0.01 -0.04 2.09 1.97 1c3aA1 GLU 94 HB3 -0.13 -0.06 0.02 -0.04 1.99 1.77 1c3aA1 GLU 94 HG2 -0.15 0.09 -0.14 -0.04 2.34 2.10 1c3aA1 GLU 94 HG3 -0.05 -0.00 -0.40 -0.04 2.34 1.84 1c3aA1 ASN 95 H -0.19 0.14 -0.07 -0.55 8.53 7.86 1c3aA1 ASN 95 HA -0.15 0.13 0.51 -0.75 4.76 4.50 1c3aA1 ASN 95 HB2 -0.45 0.13 -0.17 -0.04 2.88 2.35 1c3aA1 ASN 95 HB3 -0.22 -0.02 -0.02 -0.04 2.79 2.48 1c3aA1 ASN 95 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.99 1c3aA1 ASN 95 HD22 0.03 -0.01 0.00 -0.04 7.74 7.73 1c3aA1 LEU 96 H -0.08 0.15 0.03 -0.55 8.37 7.92 1c3aA1 LEU 96 HA -0.06 0.16 0.79 -0.75 4.35 4.48 1c3aA1 LEU 96 HB2 -0.04 -0.03 -0.02 -0.04 1.64 1.51 1c3aA1 LEU 96 HB3 -0.00 0.12 -0.14 -0.04 1.64 1.58 1c3aA1 LEU 96 HG -0.07 0.02 -0.05 -0.04 1.64 1.51 1c3aA1 LEU 96 HD13 -0.09 -0.06 -0.11 -0.04 0.93 0.63 1c3aA1 LEU 96 HD23 -0.01 0.03 -0.11 -0.04 0.89 0.76 1c3aA1 VAL 97 H -0.03 0.15 0.10 -0.55 8.24 7.91 1c3aA1 VAL 97 HA 0.00 0.09 0.51 -0.75 4.13 3.98 1c3aA1 VAL 97 HB 0.07 -0.03 0.05 -0.04 2.12 2.17 1c3aA1 VAL 97 HG13 0.00 0.03 0.04 -0.04 0.97 1.00 1c3aA1 VAL 97 HG23 0.18 -0.01 0.07 -0.04 0.95 1.15 1c3aA1 LYS 98 H -0.02 0.17 0.17 -0.55 8.42 8.19 1c3aA1 LYS 98 HA -0.04 0.12 0.33 -0.75 4.32 3.97 1c3aA1 LYS 98 HB2 -0.02 0.04 0.03 -0.04 1.87 1.88 1c3aA1 LYS 98 HB3 -0.01 0.07 0.15 -0.04 1.79 1.96 1c3aA1 LYS 98 HG2 -0.03 0.02 0.10 -0.04 1.46 1.51 1c3aA1 LYS 98 HG3 -0.15 -0.18 0.06 -0.04 1.46 1.14 1c3aA1 LYS 98 HD2 0.03 0.02 -0.00 -0.04 1.69 1.69 1c3aA1 LYS 98 HD3 0.09 -0.00 -0.05 -0.04 1.68 1.67 1c3aA1 LYS 98 HE2 0.06 0.02 0.01 -0.04 2.99 3.04 1c3aA1 LYS 98 HE3 0.03 0.01 0.03 -0.04 2.99 3.02 1c3aA1 GLN 99 H -0.23 0.09 -0.23 -0.55 8.47 7.55 1c3aA1 GLN 99 HA -1.59 0.01 0.26 -0.75 4.36 2.28 1c3aA1 GLN 99 HB2 -0.28 0.01 -0.02 -0.04 2.15 1.81 1c3aA1 GLN 99 HB3 -0.51 0.03 0.05 -0.04 2.02 1.54 1c3aA1 GLN 99 HG2 -0.18 0.05 0.01 -0.04 2.40 2.24 1c3aA1 GLN 99 HG3 -0.45 -0.01 0.01 -0.04 2.39 1.90 1c3aA1 GLN 99 HE21 -0.03 0.02 0.01 -0.04 6.97 6.92 1c3aA1 GLN 99 HE22 -0.07 0.02 -0.01 -0.04 7.69 7.58 1c3aA1 PHE 100 H 0.04 0.57 -0.62 -0.55 8.34 7.77 1c3aA1 PHE 100 HA -0.08 0.17 0.84 -0.75 4.62 4.80 1c3aA1 PHE 100 HB2 -0.08 0.09 0.06 -0.04 3.15 3.18 1c3aA1 PHE 100 HB3 -0.05 -0.03 0.16 -0.04 3.06 3.10 1c3aA1 PHE 100 HD2 -0.06 -0.01 -0.02 -0.04 7.28 7.15 1c3aA1 PHE 100 HE2 -0.03 0.00 -0.02 -0.04 7.38 7.29 1c3aA1 PHE 100 HZ -0.02 0.01 -0.02 -0.04 7.32 7.26 1c3aA1 SER 101 H -0.05 0.65 -0.15 -0.55 8.46 8.37 1c3aA1 SER 101 HA 0.01 0.17 0.70 -0.75 4.49 4.63 1c3aA1 SER 101 HB2 0.00 -0.08 0.06 -0.04 3.95 3.89 1c3aA1 SER 101 HB3 0.04 0.01 0.26 -0.04 3.93 4.19 1c3aA1 LYS 102 H 0.01 0.32 -0.21 -0.55 8.42 7.99 1c3aA1 LYS 102 HA 0.01 -0.02 0.21 -0.75 4.32 3.77 1c3aA1 LYS 102 HB2 -0.06 -0.00 0.04 -0.04 1.87 1.81 1c3aA1 LYS 102 HB3 -0.06 -0.01 -0.43 -0.04 1.79 1.24 1c3aA1 LYS 102 HG2 -0.02 -0.05 -0.17 -0.04 1.46 1.18 1c3aA1 LYS 102 HG3 0.02 0.13 -0.15 -0.04 1.46 1.42 1c3aA1 LYS 102 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 1c3aA1 LYS 102 HD3 0.00 0.13 0.02 -0.04 1.68 1.79 1c3aA1 LYS 102 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 1c3aA1 LYS 102 HE3 0.13 0.04 0.05 -0.04 2.99 3.18 1c3aA1 LYS 103 H -0.09 0.12 0.34 -0.55 8.42 8.24 1c3aA1 LYS 103 HA -0.19 0.22 0.94 -0.75 4.32 4.54 1c3aA1 LYS 103 HB2 -0.17 -0.03 0.14 -0.04 1.87 1.77 1c3aA1 LYS 103 HB3 -0.20 -0.02 0.23 -0.04 1.79 1.75 1c3aA1 LYS 103 HG2 -0.08 -0.06 -0.12 -0.04 1.46 1.16 1c3aA1 LYS 103 HG3 -0.07 -0.01 -0.31 -0.04 1.46 1.03 1c3aA1 LYS 103 HD2 -0.08 -0.08 -0.02 -0.04 1.69 1.47 1c3aA1 LYS 103 HD3 -0.10 0.21 -0.01 -0.04 1.68 1.73 1c3aA1 LYS 103 HE2 -0.05 -0.06 -0.27 -0.04 2.99 2.57 1c3aA1 LYS 103 HE3 -0.04 -0.06 -0.17 -0.04 2.99 2.68 1c3aA1 CYS 104 H -0.26 0.44 0.14 -0.55 8.50 8.27 1c3aA1 CYS 104 HA -0.54 0.26 1.12 -0.75 4.58 4.66 1c3aA1 CYS 104 HB2 -0.44 -0.05 -0.05 -0.04 2.97 2.39 1c3aA1 CYS 104 HB3 -0.95 0.10 -0.03 -0.04 2.97 2.05 1c3aA1 TYR 105 H 0.06 0.67 0.31 -0.55 8.29 8.78 1c3aA1 TYR 105 HA 0.15 0.15 0.84 -0.75 4.56 4.95 1c3aA1 TYR 105 HB2 -0.04 -0.03 0.08 -0.04 3.06 3.03 1c3aA1 TYR 105 HB3 0.15 -0.04 -0.13 -0.04 2.98 2.91 1c3aA1 TYR 105 HD2 0.08 0.18 -0.33 -0.04 7.15 7.05 1c3aA1 TYR 105 HE2 0.03 -0.01 -0.18 -0.04 6.85 6.65 1c3aA1 ALA 106 H 0.40 0.76 0.35 -0.55 8.40 9.36 1c3aA1 ALA 106 HA 0.39 0.10 0.82 -0.75 4.34 4.89 1c3aA1 ALA 106 HB3 0.47 -0.00 -0.17 -0.04 1.41 1.66 1c3aA1 LEU 107 H 0.28 0.51 0.31 -0.55 8.37 8.92 1c3aA1 LEU 107 HA 0.45 0.20 0.81 -0.75 4.35 5.05 1c3aA1 LEU 107 HB2 0.17 0.02 0.10 -0.04 1.64 1.88 1c3aA1 LEU 107 HB3 0.21 0.04 -0.04 -0.04 1.64 1.80 1c3aA1 LEU 107 HG 0.26 -0.07 -0.19 -0.04 1.64 1.60 1c3aA1 LEU 107 HD13 0.29 0.01 -0.24 -0.04 0.93 0.95 1c3aA1 LEU 107 HD23 0.10 0.01 -0.08 -0.04 0.89 0.88 1c3aA1 LYS 108 H 0.30 0.12 0.18 -0.55 8.42 8.46 1c3aA1 LYS 108 HA -0.08 0.27 1.09 -0.75 4.32 4.84 1c3aA1 LYS 108 HB2 -0.34 -0.04 -0.04 -0.04 1.87 1.41 1c3aA1 LYS 108 HB3 -0.42 -0.10 0.07 -0.04 1.79 1.30 1c3aA1 LYS 108 HG2 -0.36 0.43 -0.03 -0.04 1.46 1.45 1c3aA1 LYS 108 HG3 -0.74 0.08 0.14 -0.04 1.46 0.90 1c3aA1 LYS 108 HD2 -0.77 -0.07 -0.02 -0.04 1.69 0.79 1c3aA1 LYS 108 HD3 -0.60 -0.05 -0.04 -0.04 1.68 0.95 1c3aA1 LYS 108 HE2 -0.37 -0.01 0.01 -0.04 2.99 2.57 1c3aA1 LYS 108 HE3 -0.25 -0.06 -0.02 -0.04 2.99 2.62 1c3aA1 LYS 109 H -0.22 0.42 0.10 -0.55 8.42 8.16 1c3aA1 LYS 109 HA 0.01 0.10 0.38 -0.75 4.32 4.06 1c3aA1 LYS 109 HB2 -0.69 -0.00 -0.11 -0.04 1.87 1.03 1c3aA1 LYS 109 HB3 -0.36 0.04 0.01 -0.04 1.79 1.43 1c3aA1 LYS 109 HG2 -0.24 -0.07 0.05 -0.04 1.46 1.15 1c3aA1 LYS 109 HG3 -0.37 0.03 0.04 -0.04 1.46 1.12 1c3aA1 LYS 109 HD2 -0.84 0.06 -0.08 -0.04 1.69 0.79 1c3aA1 LYS 109 HD3 -0.38 0.01 -0.03 -0.04 1.68 1.24 1c3aA1 LYS 109 HE2 -0.29 0.04 -0.00 -0.04 2.99 2.70 1c3aA1 LYS 109 HE3 -0.27 0.01 -0.00 -0.04 2.99 2.69 1c3aA1 GLY 110 H -0.10 0.19 0.10 -0.55 8.43 8.07 1c3aA1 GLY 110 HA2 -0.07 0.01 0.34 -0.51 4.01 3.78 1c3aA1 GLY 110 HA3 -0.10 0.09 0.42 -0.51 4.01 3.91 1c3aA1 THR 111 H -0.00 0.22 -0.64 -0.55 8.28 7.31 1c3aA1 THR 111 HA 0.04 0.22 0.89 -0.75 4.39 4.78 1c3aA1 THR 111 HB 0.16 -0.22 0.13 -0.04 4.32 4.36 1c3aA1 THR 111 HG23 0.05 0.05 -0.15 -0.04 1.22 1.13 1c3aA1 GLU 112 H 0.08 0.12 0.11 -0.55 8.60 8.36 1c3aA1 GLU 112 HA 0.04 0.13 0.33 -0.75 4.29 4.05 1c3aA1 GLU 112 HB2 0.07 -0.18 0.07 -0.04 2.09 2.01 1c3aA1 GLU 112 HB3 0.05 0.06 -0.02 -0.04 1.99 2.04 1c3aA1 GLU 112 HG2 0.05 -0.02 0.08 -0.04 2.34 2.41 1c3aA1 GLU 112 HG3 0.04 0.01 0.02 -0.04 2.34 2.37 1c3aA1 LEU 113 H 0.14 -0.05 -0.23 -0.55 8.37 7.68 1c3aA1 LEU 113 HA 0.17 0.00 0.21 -0.75 4.35 3.99 1c3aA1 LEU 113 HB2 0.07 0.39 0.59 -0.04 1.64 2.65 1c3aA1 LEU 113 HB3 0.08 -0.07 0.22 -0.04 1.64 1.83 1c3aA1 LEU 113 HG 0.11 0.09 -0.28 -0.04 1.64 1.52 1c3aA1 LEU 113 HD13 0.08 0.04 -0.05 -0.04 0.93 0.96 1c3aA1 LEU 113 HD23 0.16 -0.04 -0.17 -0.04 0.89 0.80 1c3aA1 ARG 114 H 0.13 -0.03 -0.08 -0.55 8.46 7.92 1c3aA1 ARG 114 HA 0.19 0.24 0.75 -0.75 4.34 4.76 1c3aA1 ARG 114 HB2 0.07 -0.03 0.06 -0.04 1.90 1.96 1c3aA1 ARG 114 HB3 0.07 0.11 -0.29 -0.04 1.80 1.66 1c3aA1 ARG 114 HG2 0.06 -0.12 -0.12 -0.04 1.67 1.45 1c3aA1 ARG 114 HG3 0.02 0.00 -0.03 -0.04 1.67 1.62 1c3aA1 ARG 114 HD2 0.03 0.00 -0.06 -0.04 3.22 3.15 1c3aA1 ARG 114 HD3 0.03 -0.01 -0.05 -0.04 3.22 3.14 1c3aA1 THR 115 H 0.24 0.28 -0.03 -0.55 8.28 8.21 1c3aA1 THR 115 HA -0.24 0.15 0.62 -0.75 4.39 4.17 1c3aA1 THR 115 HB -0.27 0.08 -0.03 -0.04 4.32 4.06 1c3aA1 THR 115 HG23 -0.05 -0.00 -0.15 -0.04 1.22 0.97 1c3aA1 TRP 116 H -0.30 0.16 0.06 -0.55 7.97 7.34 1c3aA1 TRP 116 HA 0.21 0.29 0.86 -0.75 4.62 5.22 1c3aA1 TRP 116 HB2 0.10 -0.01 0.05 -0.04 3.23 3.33 1c3aA1 TRP 116 HB3 0.24 0.03 -0.10 -0.04 3.23 3.35 1c3aA1 TRP 116 HD1 0.10 0.03 -0.63 -0.04 7.22 6.68 1c3aA1 TRP 116 HE1 0.05 0.00 -0.20 -0.04 10.20 10.02 1c3aA1 TRP 116 HE3 -0.24 0.02 -0.06 -0.04 7.59 7.27 1c3aA1 TRP 116 HZ2 0.01 0.01 -0.05 -0.04 7.44 7.37 1c3aA1 TRP 116 HZ3 -0.15 0.02 -0.04 -0.04 7.13 6.91 1c3aA1 TRP 116 HH2 -0.03 0.06 -0.02 -0.04 7.19 7.16 1c3aA1 PHE 117 H 0.64 0.73 0.38 -0.55 8.34 9.54 1c3aA1 PHE 117 HA 0.21 0.09 0.78 -0.75 4.62 4.95 1c3aA1 PHE 117 HB2 0.33 0.03 0.01 -0.04 3.15 3.49 1c3aA1 PHE 117 HB3 0.21 0.05 -0.02 -0.04 3.06 3.26 1c3aA1 PHE 117 HD2 0.19 0.05 0.01 -0.04 7.28 7.49 1c3aA1 PHE 117 HE2 0.10 -0.04 -0.03 -0.04 7.38 7.36 1c3aA1 PHE 117 HZ 0.07 -0.02 -0.05 -0.04 7.32 7.28 1c3aA1 ASN 118 H 0.12 0.13 0.15 -0.55 8.53 8.38 1c3aA1 ASN 118 HA -0.12 0.22 1.06 -0.75 4.76 5.17 1c3aA1 ASN 118 HB2 -0.54 0.12 -0.17 -0.04 2.88 2.25 1c3aA1 ASN 118 HB3 -1.28 -0.07 -0.15 -0.04 2.79 1.26 1c3aA1 ASN 118 HD21 -0.07 -0.09 0.02 -0.04 7.03 6.85 1c3aA1 ASN 118 HD22 -0.29 0.22 -0.00 -0.04 7.74 7.63 1c3aA1 VAL 119 H -0.07 0.80 0.31 -0.55 8.24 8.73 1c3aA1 VAL 119 HA -0.07 0.16 0.73 -0.75 4.13 4.19 1c3aA1 VAL 119 HB -0.18 -0.11 0.14 -0.04 2.12 1.92 1c3aA1 VAL 119 HG13 -0.86 0.02 -0.33 -0.04 0.97 -0.24 1c3aA1 VAL 119 HG23 0.15 0.04 -0.22 -0.04 0.95 0.88 1c3aA1 TYR 120 H 0.09 0.17 0.16 -0.55 8.29 8.17 1c3aA1 TYR 120 HA -0.06 0.11 0.59 -0.75 4.56 4.45 1c3aA1 TYR 120 HB2 -0.10 0.35 0.11 -0.04 3.06 3.38 1c3aA1 TYR 120 HB3 -0.05 -0.04 0.20 -0.04 2.98 3.05 1c3aA1 TYR 120 HD2 -0.03 0.10 0.00 -0.04 7.15 7.18 1c3aA1 TYR 120 HE2 -0.00 0.07 -0.09 -0.04 6.85 6.78 1c3aA1 CYS 121 H -0.17 0.24 0.24 -0.55 8.50 8.26 1c3aA1 CYS 121 HA -0.17 0.13 0.38 -0.75 4.58 4.17 1c3aA1 CYS 121 HB2 -0.25 0.06 0.13 -0.04 2.97 2.86 1c3aA1 CYS 121 HB3 -0.22 -0.08 0.25 -0.04 2.97 2.87 1c3aA1 GLY 122 H -0.92 0.09 -0.74 -0.55 8.43 6.32 1c3aA1 GLY 122 HA2 -0.16 0.15 0.94 -0.51 4.01 4.43 1c3aA1 GLY 122 HA3 -0.54 -0.00 0.23 -0.51 4.01 3.19 1c3aA1 THR 123 H 0.04 0.27 0.08 -0.55 8.28 8.12 1c3aA1 THR 123 HA 0.07 0.01 0.35 -0.75 4.39 4.07 1c3aA1 THR 123 HB -0.01 0.02 -0.03 -0.04 4.32 4.25 1c3aA1 THR 123 HG23 -0.02 0.04 -0.04 -0.04 1.22 1.16 1c3aA1 GLU 124 H 0.01 0.10 0.12 -0.55 8.60 8.28 1c3aA1 GLU 124 HA 0.02 0.08 0.32 -0.75 4.29 3.95 1c3aA1 GLU 124 HB2 -0.02 -0.03 0.14 -0.04 2.09 2.14 1c3aA1 GLU 124 HB3 -0.02 0.06 -0.12 -0.04 1.99 1.87 1c3aA1 GLU 124 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 1c3aA1 GLU 124 HG3 0.01 -0.00 0.00 -0.04 2.34 2.30 1c3aA1 ASN 125 H -0.13 0.80 0.21 -0.55 8.53 8.86 1c3aA1 ASN 125 HA -0.22 0.17 0.84 -0.75 4.76 4.80 1c3aA1 ASN 125 HB2 -1.54 -0.03 -0.14 -0.04 2.88 1.13 1c3aA1 ASN 125 HB3 -0.84 0.13 -0.03 -0.04 2.79 2.00 1c3aA1 ASN 125 HD21 -0.22 -0.06 -0.16 -0.04 7.03 6.55 1c3aA1 ASN 125 HD22 -1.37 -0.02 -0.26 -0.04 7.74 6.05 1c3aA1 PRO 126 HA -0.09 0.19 0.56 -0.51 4.44 4.58 1c3aA1 PRO 126 HB2 -0.17 0.11 0.10 -0.04 2.28 2.29 1c3aA1 PRO 126 HB3 -0.10 0.09 0.11 -0.04 2.02 2.08 1c3aA1 PRO 126 HG2 -0.30 -0.02 0.22 -0.04 2.03 1.89 1c3aA1 PRO 126 HG3 -0.18 0.01 0.12 -0.04 2.03 1.94 1c3aA1 PRO 126 HD2 -0.15 0.17 0.43 -0.04 3.68 4.09 1c3aA1 PRO 126 HD3 -0.08 0.13 0.14 -0.04 3.65 3.81 1c3aA1 GLU 127 H 0.01 0.35 0.27 -0.55 8.60 8.69 1c3aA1 GLU 127 HA 0.11 0.17 0.97 -0.75 4.29 4.79 1c3aA1 GLU 127 HB2 0.14 -0.05 0.07 -0.04 2.09 2.21 1c3aA1 GLU 127 HB3 0.21 0.04 -0.16 -0.04 1.99 2.04 1c3aA1 GLU 127 HG2 0.16 -0.05 -0.20 -0.04 2.34 2.21 1c3aA1 GLU 127 HG3 0.04 -0.01 -0.12 -0.04 2.34 2.22 1c3aA1 VAL 128 H 0.12 0.30 0.17 -0.55 8.24 8.28 1c3aA1 VAL 128 HA 0.11 0.22 0.97 -0.75 4.13 4.67 1c3aA1 VAL 128 HB 0.09 -0.04 0.18 -0.04 2.12 2.31 1c3aA1 VAL 128 HG13 0.13 0.00 -0.11 -0.04 0.97 0.96 1c3aA1 VAL 128 HG23 -0.02 -0.01 -0.16 -0.04 0.95 0.72 1c3aA1 CYS 129 H 0.22 0.44 0.27 -0.55 8.50 8.89 1c3aA1 CYS 129 HA 0.20 0.16 0.90 -0.75 4.58 5.08 1c3aA1 CYS 129 HB2 0.40 0.01 -0.04 -0.04 2.97 3.30 1c3aA1 CYS 129 HB3 0.37 -0.01 0.06 -0.04 2.97 3.35 1c3aA1 LYS 130 H 0.28 0.44 0.26 -0.55 8.42 8.84 1c3aA1 LYS 130 HA 0.25 0.27 0.86 -0.75 4.32 4.95 1c3aA1 LYS 130 HB2 0.00 -0.01 -0.13 -0.04 1.87 1.69 1c3aA1 LYS 130 HB3 0.04 0.02 -0.13 -0.04 1.79 1.68 1c3aA1 LYS 130 HG2 -0.25 0.03 -0.40 -0.04 1.46 0.80 1c3aA1 LYS 130 HG3 -0.52 0.01 -0.13 -0.04 1.46 0.78 1c3aA1 LYS 130 HD2 -0.35 -0.01 -0.04 -0.04 1.69 1.25 1c3aA1 LYS 130 HD3 -0.17 -0.20 0.02 -0.04 1.68 1.28 1c3aA1 LYS 130 HE2 -0.68 0.06 -0.11 -0.04 2.99 2.22 1c3aA1 LYS 130 HE3 -2.15 0.01 -0.10 -0.04 2.99 0.70 1c3aA1 TYR 131 H 0.14 0.61 0.35 -0.55 8.29 8.84 1c3aA1 TYR 131 HA -0.03 0.24 0.81 -0.75 4.56 4.83 1c3aA1 TYR 131 HB2 -0.17 -0.01 -0.03 -0.04 3.06 2.80 1c3aA1 TYR 131 HB3 -0.23 -0.03 -0.19 -0.04 2.98 2.49 1c3aA1 TYR 131 HD2 -0.40 0.05 -0.12 -0.04 7.15 6.64 1c3aA1 TYR 131 HE2 -0.49 0.01 -0.09 -0.04 6.85 6.24 1c3aA1 THR 132 H 0.05 0.18 0.06 -0.55 8.28 8.02 1c3aA1 THR 132 HA -0.13 0.25 1.01 -0.75 4.39 4.76 1c3aA1 THR 132 HB 0.01 -0.05 0.17 -0.04 4.32 4.41 1c3aA1 THR 132 HG23 -0.12 0.04 -0.10 -0.04 1.22 1.01 1c3aA1 PRO 133 HA -0.11 -0.02 0.36 -0.51 4.44 4.16 1c3aA1 PRO 133 HB2 -0.13 0.03 -0.12 -0.04 2.28 2.03 1c3aA1 PRO 133 HB3 -0.22 0.01 -0.02 -0.04 2.02 1.75 1c3aA1 PRO 133 HG2 -0.56 0.03 0.03 -0.04 2.03 1.49 1c3aA1 PRO 133 HG3 -0.52 0.02 -0.18 -0.04 2.03 1.30 1c3aA1 PRO 133 HD2 -0.41 0.30 0.45 -0.04 3.68 3.98 1c3aA1 PRO 133 HD3 -0.67 0.09 0.07 -0.04 3.65 3.10 1c3aA1 GLU 134 H -0.04 0.12 0.19 -0.55 8.60 8.32 1c3aA1 GLU 134 HA -0.10 0.16 0.95 -0.75 4.29 4.56 1c3aA1 GLU 134 HB2 -0.04 0.07 0.09 -0.04 2.09 2.17 1c3aA1 GLU 134 HB3 -0.03 -0.01 0.17 -0.04 1.99 2.07 1c3aA1 GLU 134 HG2 -0.04 -0.04 -0.21 -0.04 2.34 2.01 1c3aA1 GLU 134 HG3 -0.05 -0.03 0.05 -0.04 2.34 2.27 1c3aA1 CYS 135 H -0.09 0.19 0.03 -0.55 8.50 8.09 1c3aA1 CYS 135 HA -0.03 0.21 0.62 -0.75 4.58 4.62 1c3aA1 CYS 135 HB2 -0.08 0.01 0.06 -0.04 2.97 2.92 1c3aA1 CYS 135 HB3 -0.03 0.02 0.06 -0.04 2.97 2.98