============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 16 1.040 56.558 48.802 -9.902 -99.200 -91.000 TRP6 16 1.020 56.694 46.667 -8.911 -99.200 -91.000 HIS 20 0.900 52.350 47.692 -10.884 -99.200 -91.000 PHE 22 1.000 45.337 43.239 -8.867 -99.200 -91.000 PHE 24 1.000 54.112 41.030 -6.213 -99.200 -91.000 TRP 41 1.040 63.107 52.448 -4.655 -99.200 -91.000 TRP6 41 1.020 62.015 51.934 -6.683 -99.200 -91.000 TRP 53 1.040 53.116 32.297 3.622 -99.200 -91.000 TRP6 53 1.020 54.363 33.578 5.170 -99.200 -91.000 PHE 58 1.000 52.456 38.980 4.359 -99.200 -91.000 PHE 64 1.000 67.657 49.626 -4.469 -99.200 -91.000 TYR 68 0.840 70.765 48.955 -8.090 -99.200 -91.000 PHE 77 1.000 59.225 40.233 4.152 -99.200 -91.000 PHE 82 1.000 57.236 31.589 13.069 -99.200 -91.000 HIS 83 0.900 59.900 32.255 5.223 -99.200 -91.000 TYR 87 0.840 69.615 36.459 8.569 -99.200 -91.000 TRP 103 1.040 73.632 41.720 -7.333 -99.200 -91.000 TRP6 103 1.020 71.386 42.371 -7.707 -99.200 -91.000 TYR 134 0.840 66.391 24.994 10.727 -99.200 -91.000 TYR 137 0.840 59.085 24.383 6.996 -99.200 -91.000 TYR 144 0.840 56.119 27.658 8.877 -99.200 -91.000 PHE 155 1.000 51.722 41.958 9.504 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a3sA1 MET 1 HA 0.03 -0.18 0.08 -0.75 4.52 3.70 1a3sA1 MET 1 HB2 0.01 0.05 0.03 -0.04 2.15 2.20 1a3sA1 MET 1 HB3 0.02 -0.14 0.11 -0.04 2.03 1.98 1a3sA1 MET 1 HG2 0.01 0.00 0.03 -0.04 2.63 2.64 1a3sA1 MET 1 HG3 0.01 -0.05 0.04 -0.04 2.56 2.52 1a3sA1 MET 1 HE3 0.01 0.01 0.03 -0.04 2.10 2.11 1a3sA1 SER 2 H 0.03 -0.01 0.14 -0.55 8.46 8.06 1a3sA1 SER 2 HA 0.05 0.05 0.44 -0.75 4.49 4.28 1a3sA1 SER 2 HB2 0.03 -0.11 0.18 -0.04 3.95 4.01 1a3sA1 SER 2 HB3 0.03 0.01 0.17 -0.04 3.93 4.10 1a3sA1 GLY 3 H 0.03 0.03 0.13 -0.55 8.43 8.07 1a3sA1 GLY 3 HA2 0.02 0.02 0.41 -0.51 4.01 3.95 1a3sA1 GLY 3 HA3 0.02 0.25 0.69 -0.51 4.01 4.45 1a3sA1 ILE 4 H 0.02 0.76 -0.29 -0.55 8.25 8.19 1a3sA1 ILE 4 HA 0.01 0.01 0.43 -0.75 4.18 3.87 1a3sA1 ILE 4 HB 0.02 0.28 0.16 -0.04 1.89 2.31 1a3sA1 ILE 4 HG12 0.00 -0.00 0.09 -0.04 1.49 1.54 1a3sA1 ILE 4 HG13 0.01 -0.12 0.08 -0.04 1.21 1.13 1a3sA1 ILE 4 HG23 -0.01 -0.02 0.01 -0.04 0.93 0.87 1a3sA1 ILE 4 HD13 0.01 0.07 0.16 -0.04 0.88 1.08 1a3sA1 ALA 5 H 0.05 0.25 -0.17 -0.55 8.40 7.99 1a3sA1 ALA 5 HA 0.14 0.27 0.26 -0.75 4.34 4.25 1a3sA1 ALA 5 HB3 0.11 0.02 0.02 -0.04 1.41 1.52 1a3sA1 LEU 6 H 0.05 -0.13 -0.16 -0.55 8.37 7.58 1a3sA1 LEU 6 HA 0.03 0.01 0.30 -0.75 4.35 3.93 1a3sA1 LEU 6 HB2 0.02 0.08 0.11 -0.04 1.64 1.81 1a3sA1 LEU 6 HB3 0.02 0.06 0.02 -0.04 1.64 1.70 1a3sA1 LEU 6 HG 0.02 0.01 0.04 -0.04 1.64 1.66 1a3sA1 LEU 6 HD13 0.03 -0.17 0.14 -0.04 0.93 0.89 1a3sA1 LEU 6 HD23 0.01 0.03 0.05 -0.04 0.89 0.94 1a3sA1 SER 7 H 0.03 0.53 -0.43 -0.55 8.46 8.05 1a3sA1 SER 7 HA 0.03 -0.03 0.36 -0.75 4.49 4.10 1a3sA1 SER 7 HB2 0.02 0.27 0.22 -0.04 3.95 4.42 1a3sA1 SER 7 HB3 0.02 -0.07 0.04 -0.04 3.93 3.88 1a3sA1 ARG 8 H 0.05 0.53 -0.11 -0.55 8.46 8.39 1a3sA1 ARG 8 HA 0.05 0.01 0.43 -0.75 4.34 4.08 1a3sA1 ARG 8 HB2 -0.03 0.04 0.11 -0.04 1.90 1.98 1a3sA1 ARG 8 HB3 0.13 0.12 0.14 -0.04 1.80 2.14 1a3sA1 ARG 8 HG2 -0.18 0.06 -0.01 -0.04 1.67 1.50 1a3sA1 ARG 8 HG3 0.26 -0.07 -0.20 -0.04 1.67 1.61 1a3sA1 ARG 8 HD2 0.05 -0.11 0.11 -0.04 3.22 3.24 1a3sA1 ARG 8 HD3 -0.02 0.02 0.03 -0.04 3.22 3.21 1a3sA1 LEU 9 H 0.11 0.54 -0.02 -0.55 8.37 8.45 1a3sA1 LEU 9 HA -0.06 -0.01 0.39 -0.75 4.35 3.92 1a3sA1 LEU 9 HB2 0.00 -0.00 0.10 -0.04 1.64 1.70 1a3sA1 LEU 9 HB3 0.03 0.01 0.02 -0.04 1.64 1.67 1a3sA1 LEU 9 HG -0.09 0.13 -0.04 -0.04 1.64 1.60 1a3sA1 LEU 9 HD13 -0.27 0.02 -0.28 -0.04 0.93 0.35 1a3sA1 LEU 9 HD23 -1.46 0.01 -0.02 -0.04 0.89 -0.62 1a3sA1 ALA 10 H 0.06 0.77 -0.14 -0.55 8.40 8.55 1a3sA1 ALA 10 HA 0.08 -0.05 0.34 -0.75 4.34 3.96 1a3sA1 ALA 10 HB3 0.04 0.04 0.10 -0.04 1.41 1.56 1a3sA1 GLN 11 H 0.07 0.42 -0.37 -0.55 8.47 8.05 1a3sA1 GLN 11 HA 0.07 0.00 0.56 -0.75 4.36 4.24 1a3sA1 GLN 11 HB2 0.05 0.04 0.14 -0.04 2.15 2.33 1a3sA1 GLN 11 HB3 0.06 0.17 0.22 -0.04 2.02 2.43 1a3sA1 GLN 11 HG2 0.06 -0.05 -0.12 -0.04 2.40 2.25 1a3sA1 GLN 11 HG3 0.05 -0.04 0.06 -0.04 2.39 2.41 1a3sA1 GLN 11 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.92 1a3sA1 GLN 11 HE22 0.04 -0.03 -0.04 -0.04 7.69 7.62 1a3sA1 GLU 12 H 0.10 0.66 0.10 -0.55 8.60 8.92 1a3sA1 GLU 12 HA 0.12 -0.03 0.46 -0.75 4.29 4.09 1a3sA1 GLU 12 HB2 0.02 0.17 0.28 -0.04 2.09 2.53 1a3sA1 GLU 12 HB3 -0.04 -0.12 0.04 -0.04 1.99 1.83 1a3sA1 GLU 12 HG2 0.10 0.17 0.02 -0.04 2.34 2.59 1a3sA1 GLU 12 HG3 0.02 -0.03 0.00 -0.04 2.34 2.29 1a3sA1 ARG 13 H 0.34 0.51 -0.03 -0.55 8.46 8.73 1a3sA1 ARG 13 HA 0.44 -0.00 0.37 -0.75 4.34 4.39 1a3sA1 ARG 13 HB2 0.01 0.01 0.08 -0.04 1.90 1.96 1a3sA1 ARG 13 HB3 0.30 0.05 0.11 -0.04 1.80 2.22 1a3sA1 ARG 13 HG2 0.09 0.11 0.01 -0.04 1.67 1.83 1a3sA1 ARG 13 HG3 0.09 -0.00 -0.48 -0.04 1.67 1.23 1a3sA1 ARG 13 HD2 -0.15 0.00 -0.00 -0.04 3.22 3.02 1a3sA1 ARG 13 HD3 -0.13 -0.03 -0.00 -0.04 3.22 3.02 1a3sA1 LYS 14 H 0.15 0.32 -0.28 -0.55 8.42 8.05 1a3sA1 LYS 14 HA 0.11 -0.00 0.38 -0.75 4.32 4.05 1a3sA1 LYS 14 HB2 0.09 0.17 0.21 -0.04 1.87 2.30 1a3sA1 LYS 14 HB3 0.07 -0.06 0.05 -0.04 1.79 1.81 1a3sA1 LYS 14 HG2 0.06 -0.08 0.08 -0.04 1.46 1.48 1a3sA1 LYS 14 HG3 0.07 0.22 0.19 -0.04 1.46 1.90 1a3sA1 LYS 14 HD2 0.05 -0.00 0.04 -0.04 1.69 1.74 1a3sA1 LYS 14 HD3 0.04 -0.07 0.03 -0.04 1.68 1.65 1a3sA1 LYS 14 HE2 0.03 -0.05 0.02 -0.04 2.99 2.94 1a3sA1 LYS 14 HE3 0.04 0.09 0.00 -0.04 2.99 3.08 1a3sA1 ALA 15 H 0.15 0.50 -0.17 -0.55 8.40 8.34 1a3sA1 ALA 15 HA 0.10 -0.02 0.42 -0.75 4.34 4.09 1a3sA1 ALA 15 HB3 0.13 0.02 0.17 -0.04 1.41 1.69 1a3sA1 TRP 16 H 0.39 0.50 0.09 -0.55 7.97 8.40 1a3sA1 TRP 16 HA 0.11 0.18 0.42 -0.75 4.62 4.57 1a3sA1 TRP 16 HB2 0.12 -0.15 0.10 -0.04 3.23 3.26 1a3sA1 TRP 16 HB3 0.17 0.05 0.17 -0.04 3.23 3.58 1a3sA1 TRP 16 HD1 -0.00 0.05 -0.29 -0.04 7.22 6.94 1a3sA1 TRP 16 HE1 -0.39 -0.00 -0.07 -0.04 10.20 9.69 1a3sA1 TRP 16 HE3 0.06 -0.12 0.00 -0.04 7.59 7.48 1a3sA1 TRP 16 HZ2 -0.02 0.08 -0.43 -0.04 7.44 7.03 1a3sA1 TRP 16 HZ3 -0.05 -0.09 -0.05 -0.04 7.13 6.91 1a3sA1 TRP 16 HH2 0.13 0.01 -0.14 -0.04 7.19 7.14 1a3sA1 ARG 17 H 0.39 0.78 -0.08 -0.55 8.46 9.00 1a3sA1 ARG 17 HA 0.26 -0.05 0.33 -0.75 4.34 4.13 1a3sA1 ARG 17 HB2 0.18 -0.08 0.08 -0.04 1.90 2.03 1a3sA1 ARG 17 HB3 0.16 0.20 0.16 -0.04 1.80 2.27 1a3sA1 ARG 17 HG2 0.08 -0.07 -0.03 -0.04 1.67 1.61 1a3sA1 ARG 17 HG3 0.09 0.05 -0.40 -0.04 1.67 1.36 1a3sA1 ARG 17 HD2 0.07 -0.05 -0.02 -0.04 3.22 3.18 1a3sA1 ARG 17 HD3 0.11 0.01 0.05 -0.04 3.22 3.35 1a3sA1 LYS 18 H 0.11 0.41 -0.36 -0.55 8.42 8.02 1a3sA1 LYS 18 HA 0.04 -0.06 0.46 -0.75 4.32 4.01 1a3sA1 LYS 18 HB2 0.05 -0.03 0.16 -0.04 1.87 2.01 1a3sA1 LYS 18 HB3 0.04 0.22 0.23 -0.04 1.79 2.23 1a3sA1 LYS 18 HG2 0.02 -0.08 0.01 -0.04 1.46 1.36 1a3sA1 LYS 18 HG3 -0.00 -0.01 -0.18 -0.04 1.46 1.23 1a3sA1 LYS 18 HD2 0.02 0.03 0.11 -0.04 1.69 1.81 1a3sA1 LYS 18 HD3 0.02 -0.03 0.04 -0.04 1.68 1.67 1a3sA1 LYS 18 HE2 0.01 -0.05 0.03 -0.04 2.99 2.94 1a3sA1 LYS 18 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1a3sA1 ASP 19 H -0.01 0.47 0.02 -0.55 8.40 8.33 1a3sA1 ASP 19 HA -0.17 0.06 0.64 -0.75 4.63 4.40 1a3sA1 ASP 19 HB2 -0.07 0.05 -0.11 -0.04 2.71 2.54 1a3sA1 ASP 19 HB3 -0.06 -0.07 0.01 -0.04 2.70 2.54 1a3sA1 HIS 20 H -0.56 0.28 0.18 -0.55 8.41 7.77 1a3sA1 HIS 20 HA -0.75 0.03 0.67 -0.75 4.63 3.82 1a3sA1 HIS 20 HB2 -2.58 -0.04 0.05 -0.04 3.26 0.65 1a3sA1 HIS 20 HB3 -2.41 0.08 -0.15 -0.04 3.20 0.67 1a3sA1 HIS 20 HD2 -0.14 0.27 -0.13 -0.04 6.97 6.92 1a3sA1 HIS 20 HE1 -0.04 -0.02 -0.04 -0.04 7.75 7.61 1a3sA1 PRO 21 HA -0.08 0.02 0.53 -0.51 4.44 4.39 1a3sA1 PRO 21 HB2 -0.25 0.05 0.00 -0.04 2.28 2.04 1a3sA1 PRO 21 HB3 -0.05 0.02 0.11 -0.04 2.02 2.06 1a3sA1 PRO 21 HG2 -0.68 0.03 0.07 -0.04 2.03 1.40 1a3sA1 PRO 21 HG3 -0.27 0.02 0.04 -0.04 2.03 1.78 1a3sA1 PRO 21 HD2 -0.54 0.10 0.15 -0.04 3.68 3.35 1a3sA1 PRO 21 HD3 -0.56 0.07 0.21 -0.04 3.65 3.34 1a3sA1 PHE 22 H 0.21 0.06 0.21 -0.55 8.34 8.26 1a3sA1 PHE 22 HA 0.03 0.10 0.49 -0.75 4.62 4.48 1a3sA1 PHE 22 HB2 -0.02 0.02 0.16 -0.04 3.15 3.27 1a3sA1 PHE 22 HB3 0.05 -0.03 0.17 -0.04 3.06 3.20 1a3sA1 PHE 22 HD2 0.03 0.00 -0.14 -0.04 7.28 7.14 1a3sA1 PHE 22 HE2 0.03 0.00 -0.01 -0.04 7.38 7.36 1a3sA1 PHE 22 HZ 0.03 -0.00 0.00 -0.04 7.32 7.31 1a3sA1 GLY 23 H -0.54 0.15 0.14 -0.55 8.43 7.63 1a3sA1 GLY 23 HA2 -0.27 -0.03 0.36 -0.51 4.01 3.57 1a3sA1 GLY 23 HA3 0.03 0.14 0.65 -0.51 4.01 4.32 1a3sA1 PHE 24 H 0.66 0.26 -0.44 -0.55 8.34 8.27 1a3sA1 PHE 24 HA 0.18 0.16 0.52 -0.75 4.62 4.72 1a3sA1 PHE 24 HB2 0.46 0.01 -0.02 -0.04 3.15 3.55 1a3sA1 PHE 24 HB3 0.50 0.01 0.05 -0.04 3.06 3.58 1a3sA1 PHE 24 HD2 0.19 0.07 -0.14 -0.04 7.28 7.36 1a3sA1 PHE 24 HE2 0.13 0.02 -0.10 -0.04 7.38 7.38 1a3sA1 PHE 24 HZ 0.11 -0.03 -0.02 -0.04 7.32 7.34 1a3sA1 VAL 25 H 0.29 0.51 0.35 -0.55 8.24 8.84 1a3sA1 VAL 25 HA 0.26 0.17 0.83 -0.75 4.13 4.64 1a3sA1 VAL 25 HB 0.07 -0.07 0.02 -0.04 2.12 2.11 1a3sA1 VAL 25 HG13 0.03 0.01 -0.13 -0.04 0.97 0.84 1a3sA1 VAL 25 HG23 0.07 0.04 -0.23 -0.04 0.95 0.79 1a3sA1 ALA 26 H -0.01 0.29 0.05 -0.55 8.40 8.19 1a3sA1 ALA 26 HA -0.09 0.13 0.66 -0.75 4.34 4.29 1a3sA1 ALA 26 HB3 -1.01 0.00 -0.07 -0.04 1.41 0.29 1a3sA1 VAL 27 H -0.07 0.55 0.19 -0.55 8.24 8.37 1a3sA1 VAL 27 HA -0.63 0.13 0.68 -0.75 4.13 3.55 1a3sA1 VAL 27 HB -0.20 0.06 0.04 -0.04 2.12 1.99 1a3sA1 VAL 27 HG13 -0.09 -0.03 -0.13 -0.04 0.97 0.68 1a3sA1 VAL 27 HG23 -0.22 -0.01 -0.17 -0.04 0.95 0.50 1a3sA1 PRO 28 HA -0.75 0.10 0.66 -0.51 4.44 3.94 1a3sA1 PRO 28 HB2 -0.46 -0.01 0.00 -0.04 2.28 1.77 1a3sA1 PRO 28 HB3 -0.61 0.09 0.04 -0.04 2.02 1.50 1a3sA1 PRO 28 HG2 -0.82 0.02 0.04 -0.04 2.03 1.24 1a3sA1 PRO 28 HG3 -2.79 0.01 0.03 -0.04 2.03 -0.76 1a3sA1 PRO 28 HD2 -0.57 0.12 0.20 -0.04 3.68 3.39 1a3sA1 PRO 28 HD3 -1.07 0.14 0.23 -0.04 3.65 2.92 1a3sA1 THR 29 H -0.13 0.72 0.50 -0.55 8.28 8.83 1a3sA1 THR 29 HA -0.10 0.01 0.46 -0.75 4.39 4.01 1a3sA1 THR 29 HB -0.04 0.02 -0.00 -0.04 4.32 4.26 1a3sA1 THR 29 HG23 -0.01 0.00 -0.06 -0.04 1.22 1.11 1a3sA1 LYS 30 H -0.07 0.09 0.16 -0.55 8.42 8.05 1a3sA1 LYS 30 HA -0.08 0.07 0.50 -0.75 4.32 4.06 1a3sA1 LYS 30 HB2 -0.04 -0.09 0.08 -0.04 1.87 1.77 1a3sA1 LYS 30 HB3 -0.04 0.14 -0.10 -0.04 1.79 1.74 1a3sA1 LYS 30 HG2 -0.08 0.01 0.08 -0.04 1.46 1.43 1a3sA1 LYS 30 HG3 -0.05 -0.06 0.02 -0.04 1.46 1.33 1a3sA1 LYS 30 HD2 -0.05 0.04 -0.00 -0.04 1.69 1.63 1a3sA1 LYS 30 HD3 -0.09 0.05 0.02 -0.04 1.68 1.63 1a3sA1 LYS 30 HE2 -0.08 0.01 0.01 -0.04 2.99 2.89 1a3sA1 LYS 30 HE3 -0.05 -0.07 0.01 -0.04 2.99 2.84 1a3sA1 ASN 31 H -0.05 0.08 -0.05 -0.55 8.53 7.96 1a3sA1 ASN 31 HA -0.02 0.08 0.44 -0.75 4.76 4.50 1a3sA1 ASN 31 HB2 -0.03 -0.10 -0.21 -0.04 2.88 2.50 1a3sA1 ASN 31 HB3 -0.02 -0.00 -0.12 -0.04 2.79 2.60 1a3sA1 ASN 31 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 1a3sA1 ASN 31 HD22 -0.01 -0.03 -0.11 -0.04 7.74 7.55 1a3sA1 PRO 32 HA -0.02 0.07 0.26 -0.51 4.44 4.24 1a3sA1 PRO 32 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.23 1a3sA1 PRO 32 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.06 1a3sA1 PRO 32 HG2 -0.01 0.03 0.05 -0.04 2.03 2.05 1a3sA1 PRO 32 HG3 -0.01 0.07 0.04 -0.04 2.03 2.09 1a3sA1 PRO 32 HD2 -0.01 0.07 0.09 -0.04 3.68 3.79 1a3sA1 PRO 32 HD3 -0.01 0.12 0.15 -0.04 3.65 3.87 1a3sA1 ASP 33 H -0.01 0.08 0.09 -0.55 8.40 8.02 1a3sA1 ASP 33 HA -0.01 -0.02 0.41 -0.75 4.63 4.25 1a3sA1 ASP 33 HB2 -0.01 0.03 0.08 -0.04 2.71 2.77 1a3sA1 ASP 33 HB3 -0.01 -0.00 0.08 -0.04 2.70 2.73 1a3sA1 GLY 34 H -0.02 0.06 -0.00 -0.55 8.43 7.92 1a3sA1 GLY 34 HA2 -0.02 -0.01 0.40 -0.51 4.01 3.86 1a3sA1 GLY 34 HA3 -0.02 -0.03 0.31 -0.51 4.01 3.76 1a3sA1 THR 35 H -0.02 0.76 -0.28 -0.55 8.28 8.19 1a3sA1 THR 35 HA -0.02 -0.03 0.37 -0.75 4.39 3.96 1a3sA1 THR 35 HB -0.02 -0.20 0.23 -0.04 4.32 4.29 1a3sA1 THR 35 HG23 -0.01 0.03 0.10 -0.04 1.22 1.30 1a3sA1 MET 36 H -0.03 0.20 0.18 -0.55 8.47 8.27 1a3sA1 MET 36 HA -0.06 -0.14 0.59 -0.75 4.52 4.16 1a3sA1 MET 36 HB2 -0.07 0.46 -0.17 -0.04 2.15 2.33 1a3sA1 MET 36 HB3 -0.06 -0.12 -0.20 -0.04 2.03 1.61 1a3sA1 MET 36 HG2 -0.13 -0.13 -0.34 -0.04 2.63 2.00 1a3sA1 MET 36 HG3 -0.15 0.12 -0.09 -0.04 2.56 2.41 1a3sA1 MET 36 HE3 -0.24 -0.01 -0.04 -0.04 2.10 1.78 1a3sA1 ASN 37 H -0.08 0.76 0.16 -0.55 8.53 8.83 1a3sA1 ASN 37 HA -0.01 0.10 1.02 -0.75 4.76 5.12 1a3sA1 ASN 37 HB2 -0.01 -0.00 -0.05 -0.04 2.88 2.77 1a3sA1 ASN 37 HB3 -0.01 0.16 0.18 -0.04 2.79 3.07 1a3sA1 ASN 37 HD21 0.02 0.01 -0.05 -0.04 7.03 6.96 1a3sA1 ASN 37 HD22 0.01 0.04 -0.05 -0.04 7.74 7.70 1a3sA1 LEU 38 H 0.00 0.19 0.07 -0.55 8.37 8.08 1a3sA1 LEU 38 HA 0.02 0.20 0.61 -0.75 4.35 4.43 1a3sA1 LEU 38 HB2 0.03 -0.05 0.05 -0.04 1.64 1.62 1a3sA1 LEU 38 HB3 0.12 -0.01 0.05 -0.04 1.64 1.76 1a3sA1 LEU 38 HG -0.02 0.01 -0.07 -0.04 1.64 1.53 1a3sA1 LEU 38 HD13 0.05 -0.00 -0.08 -0.04 0.93 0.86 1a3sA1 LEU 38 HD23 -0.09 0.03 -0.10 -0.04 0.89 0.69 1a3sA1 MET 39 H 0.06 0.04 -0.24 -0.55 8.47 7.77 1a3sA1 MET 39 HA -0.01 0.21 0.76 -0.75 4.52 4.73 1a3sA1 MET 39 HB2 0.05 -0.02 0.08 -0.04 2.15 2.22 1a3sA1 MET 39 HB3 0.09 0.14 0.24 -0.04 2.03 2.46 1a3sA1 MET 39 HG2 -0.05 0.06 -0.17 -0.04 2.63 2.44 1a3sA1 MET 39 HG3 0.01 -0.10 -0.10 -0.04 2.56 2.32 1a3sA1 MET 39 HE3 0.05 0.01 -0.18 -0.04 2.10 1.95 1a3sA1 ASN 40 H 0.28 0.27 -0.70 -0.55 8.53 7.83 1a3sA1 ASN 40 HA 0.21 0.24 0.71 -0.75 4.76 5.16 1a3sA1 ASN 40 HB2 0.07 0.03 -0.12 -0.04 2.88 2.82 1a3sA1 ASN 40 HB3 0.06 -0.03 0.09 -0.04 2.79 2.87 1a3sA1 ASN 40 HD21 0.02 0.01 -0.07 -0.04 7.03 6.95 1a3sA1 ASN 40 HD22 0.02 -0.03 -0.05 -0.04 7.74 7.64 1a3sA1 TRP 41 H 0.40 0.63 0.28 -0.55 7.97 8.74 1a3sA1 TRP 41 HA -0.06 0.13 1.03 -0.75 4.62 4.97 1a3sA1 TRP 41 HB2 0.01 -0.02 0.05 -0.04 3.23 3.23 1a3sA1 TRP 41 HB3 -0.11 0.01 -0.19 -0.04 3.23 2.90 1a3sA1 TRP 41 HD1 -0.03 -0.28 -0.55 -0.04 7.22 6.32 1a3sA1 TRP 41 HE1 -0.29 0.23 0.13 -0.04 10.20 10.22 1a3sA1 TRP 41 HE3 -0.31 -0.04 -0.28 -0.04 7.59 6.92 1a3sA1 TRP 41 HZ2 -0.18 0.01 -0.00 -0.04 7.44 7.24 1a3sA1 TRP 41 HZ3 -0.47 0.06 -0.16 -0.04 7.13 6.52 1a3sA1 TRP 41 HH2 -0.12 -0.08 -0.03 -0.04 7.19 6.93 1a3sA1 GLU 42 H 0.01 0.82 0.37 -0.55 8.60 9.24 1a3sA1 GLU 42 HA 0.03 0.13 0.97 -0.75 4.29 4.67 1a3sA1 GLU 42 HB2 -0.02 0.00 0.15 -0.04 2.09 2.18 1a3sA1 GLU 42 HB3 0.01 0.06 0.04 -0.04 1.99 2.06 1a3sA1 GLU 42 HG2 0.01 0.01 -0.09 -0.04 2.34 2.23 1a3sA1 GLU 42 HG3 -0.01 -0.05 -0.07 -0.04 2.34 2.17 1a3sA1 CYS 43 H 0.01 0.63 0.33 -0.55 8.50 8.92 1a3sA1 CYS 43 HA 0.01 0.13 0.83 -0.75 4.58 4.80 1a3sA1 CYS 43 HB2 -0.00 -0.02 -0.01 -0.04 2.97 2.89 1a3sA1 CYS 43 HB3 -0.02 0.18 0.34 -0.04 2.97 3.43 1a3sA1 ALA 44 H 0.09 0.68 0.44 -0.55 8.40 9.07 1a3sA1 ALA 44 HA 0.07 0.33 0.89 -0.75 4.34 4.88 1a3sA1 ALA 44 HB3 0.03 -0.01 -0.15 -0.04 1.41 1.23 1a3sA1 ILE 45 H 0.13 0.72 0.25 -0.55 8.25 8.79 1a3sA1 ILE 45 HA -0.23 0.17 0.98 -0.75 4.18 4.34 1a3sA1 ILE 45 HB 0.25 -0.01 0.06 -0.04 1.89 2.15 1a3sA1 ILE 45 HG12 0.31 0.02 -0.12 -0.04 1.49 1.65 1a3sA1 ILE 45 HG13 0.14 -0.09 -0.52 -0.04 1.21 0.69 1a3sA1 ILE 45 HG23 0.05 0.02 -0.18 -0.04 0.93 0.78 1a3sA1 ILE 45 HD13 0.08 -0.02 -0.14 -0.04 0.88 0.76 1a3sA1 PRO 46 HA -0.08 0.18 0.59 -0.51 4.44 4.62 1a3sA1 PRO 46 HB2 -0.14 0.02 -0.06 -0.04 2.28 2.06 1a3sA1 PRO 46 HB3 -0.06 0.01 0.07 -0.04 2.02 2.00 1a3sA1 PRO 46 HG2 -0.44 0.02 -0.10 -0.04 2.03 1.47 1a3sA1 PRO 46 HG3 -0.21 0.23 -0.23 -0.04 2.03 1.77 1a3sA1 PRO 46 HD2 -1.63 0.05 0.11 -0.04 3.68 2.17 1a3sA1 PRO 46 HD3 -0.68 0.18 0.04 -0.04 3.65 3.16 1a3sA1 GLY 47 H 0.11 0.53 0.25 -0.55 8.43 8.77 1a3sA1 GLY 47 HA2 0.35 0.02 0.41 -0.51 4.01 4.28 1a3sA1 GLY 47 HA3 0.40 0.34 0.05 -0.51 4.01 4.29 1a3sA1 LYS 48 H 0.18 0.08 0.02 -0.55 8.42 8.15 1a3sA1 LYS 48 HA 0.12 0.13 0.58 -0.75 4.32 4.39 1a3sA1 LYS 48 HB2 0.09 0.07 0.03 -0.04 1.87 2.03 1a3sA1 LYS 48 HB3 0.12 -0.08 0.02 -0.04 1.79 1.82 1a3sA1 LYS 48 HG2 0.10 0.12 -0.10 -0.04 1.46 1.53 1a3sA1 LYS 48 HG3 0.11 -0.01 0.02 -0.04 1.46 1.55 1a3sA1 LYS 48 HD2 0.08 0.02 -0.07 -0.04 1.69 1.68 1a3sA1 LYS 48 HD3 0.08 -0.02 -0.06 -0.04 1.68 1.64 1a3sA1 LYS 48 HE2 0.08 0.03 -0.03 -0.04 2.99 3.02 1a3sA1 LYS 48 HE3 0.09 -0.02 -0.02 -0.04 2.99 3.00 1a3sA1 LYS 49 H 0.11 0.17 0.15 -0.55 8.42 8.29 1a3sA1 LYS 49 HA 0.10 -0.01 0.49 -0.75 4.32 4.15 1a3sA1 LYS 49 HB2 0.07 0.02 -0.03 -0.04 1.87 1.89 1a3sA1 LYS 49 HB3 0.07 0.02 0.10 -0.04 1.79 1.93 1a3sA1 LYS 49 HG2 0.07 0.01 0.06 -0.04 1.46 1.56 1a3sA1 LYS 49 HG3 0.10 0.09 0.14 -0.04 1.46 1.74 1a3sA1 LYS 49 HD2 0.10 -0.16 0.19 -0.04 1.69 1.78 1a3sA1 LYS 49 HD3 0.07 0.01 0.07 -0.04 1.68 1.79 1a3sA1 LYS 49 HE2 0.11 -0.01 0.04 -0.04 2.99 3.09 1a3sA1 LYS 49 HE3 0.09 0.00 0.04 -0.04 2.99 3.09 1a3sA1 GLY 50 H 0.08 0.16 0.21 -0.55 8.43 8.35 1a3sA1 GLY 50 HA2 0.06 -0.01 0.33 -0.51 4.01 3.88 1a3sA1 GLY 50 HA3 0.07 0.17 0.78 -0.51 4.01 4.52 1a3sA1 THR 51 H 0.14 0.25 0.07 -0.55 8.28 8.19 1a3sA1 THR 51 HA 0.14 0.25 0.90 -0.75 4.39 4.92 1a3sA1 THR 51 HB 0.33 0.04 0.14 -0.04 4.32 4.79 1a3sA1 THR 51 HG23 0.15 0.03 -0.27 -0.04 1.22 1.09 1a3sA1 PRO 52 HA -0.01 0.12 0.50 -0.51 4.44 4.54 1a3sA1 PRO 52 HB2 -0.27 0.03 0.03 -0.04 2.28 2.03 1a3sA1 PRO 52 HB3 -0.07 0.01 0.14 -0.04 2.02 2.06 1a3sA1 PRO 52 HG2 -0.15 0.05 0.03 -0.04 2.03 1.92 1a3sA1 PRO 52 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 1a3sA1 PRO 52 HD2 0.22 0.12 0.26 -0.04 3.68 4.24 1a3sA1 PRO 52 HD3 0.08 0.14 0.18 -0.04 3.65 4.01 1a3sA1 TRP 53 H 0.38 0.02 -0.48 -0.55 7.97 7.34 1a3sA1 TRP 53 HA 0.15 0.19 0.55 -0.75 4.62 4.76 1a3sA1 TRP 53 HB2 0.11 -0.09 -0.01 -0.04 3.23 3.20 1a3sA1 TRP 53 HB3 0.16 0.02 0.07 -0.04 3.23 3.44 1a3sA1 TRP 53 HD1 0.07 -0.07 -0.05 -0.04 7.22 7.12 1a3sA1 TRP 53 HE1 0.09 0.08 -0.03 -0.04 10.20 10.31 1a3sA1 TRP 53 HE3 -0.56 0.00 -0.05 -0.04 7.59 6.94 1a3sA1 TRP 53 HZ2 0.10 0.01 0.06 -0.04 7.44 7.58 1a3sA1 TRP 53 HZ3 -0.57 -0.03 -0.09 -0.04 7.13 6.41 1a3sA1 TRP 53 HH2 0.01 0.09 -0.04 -0.04 7.19 7.20 1a3sA1 GLU 54 H 0.21 0.35 -0.34 -0.55 8.60 8.28 1a3sA1 GLU 54 HA 0.18 -0.02 0.05 -0.75 4.29 3.74 1a3sA1 GLU 54 HB2 0.13 -0.12 0.14 -0.04 2.09 2.20 1a3sA1 GLU 54 HB3 0.10 0.15 0.11 -0.04 1.99 2.31 1a3sA1 GLU 54 HG2 0.07 0.09 -0.39 -0.04 2.34 2.08 1a3sA1 GLU 54 HG3 0.09 -0.03 -0.04 -0.04 2.34 2.31 1a3sA1 GLY 55 H 0.10 0.12 0.10 -0.55 8.43 8.20 1a3sA1 GLY 55 HA2 0.04 -0.05 0.38 -0.51 4.01 3.87 1a3sA1 GLY 55 HA3 0.05 0.14 0.59 -0.51 4.01 4.27 1a3sA1 GLY 56 H 0.12 0.31 -0.31 -0.55 8.43 8.00 1a3sA1 GLY 56 HA2 -0.12 0.20 0.48 -0.51 4.01 4.06 1a3sA1 GLY 56 HA3 -0.22 0.01 0.28 -0.51 4.01 3.57 1a3sA1 LEU 57 H -0.34 0.58 0.01 -0.55 8.37 8.07 1a3sA1 LEU 57 HA -0.26 0.07 0.71 -0.75 4.35 4.11 1a3sA1 LEU 57 HB2 -0.10 0.02 0.01 -0.04 1.64 1.53 1a3sA1 LEU 57 HB3 -0.09 0.03 0.19 -0.04 1.64 1.73 1a3sA1 LEU 57 HG -0.07 0.00 -0.06 -0.04 1.64 1.47 1a3sA1 LEU 57 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 1a3sA1 LEU 57 HD23 -0.06 0.00 -0.34 -0.04 0.89 0.46 1a3sA1 PHE 58 H -0.22 0.59 0.06 -0.55 8.34 8.21 1a3sA1 PHE 58 HA -0.14 0.14 0.70 -0.75 4.62 4.57 1a3sA1 PHE 58 HB2 0.12 -0.03 0.08 -0.04 3.15 3.27 1a3sA1 PHE 58 HB3 -0.07 0.03 -0.09 -0.04 3.06 2.89 1a3sA1 PHE 58 HD2 -0.19 0.14 -0.11 -0.04 7.28 7.07 1a3sA1 PHE 58 HE2 0.27 0.04 -0.14 -0.04 7.38 7.51 1a3sA1 PHE 58 HZ 0.31 0.03 -0.03 -0.04 7.32 7.59 1a3sA1 LYS 59 H 0.02 0.23 0.22 -0.55 8.42 8.34 1a3sA1 LYS 59 HA 0.08 0.23 0.94 -0.75 4.32 4.80 1a3sA1 LYS 59 HB2 0.04 -0.03 0.10 -0.04 1.87 1.95 1a3sA1 LYS 59 HB3 0.05 0.16 0.27 -0.04 1.79 2.23 1a3sA1 LYS 59 HG2 0.04 -0.09 -0.19 -0.04 1.46 1.19 1a3sA1 LYS 59 HG3 0.03 0.11 0.07 -0.04 1.46 1.63 1a3sA1 LYS 59 HD2 0.04 -0.03 -0.00 -0.04 1.69 1.65 1a3sA1 LYS 59 HD3 0.05 0.08 0.03 -0.04 1.68 1.80 1a3sA1 LYS 59 HE2 0.03 -0.04 -0.06 -0.04 2.99 2.88 1a3sA1 LYS 59 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 1a3sA1 LEU 60 H 0.02 0.58 0.28 -0.55 8.37 8.70 1a3sA1 LEU 60 HA -0.03 0.05 0.99 -0.75 4.35 4.60 1a3sA1 LEU 60 HB2 -0.58 0.03 -0.35 -0.04 1.64 0.71 1a3sA1 LEU 60 HB3 -0.54 -0.00 -0.29 -0.04 1.64 0.77 1a3sA1 LEU 60 HG -0.60 -0.03 -0.23 -0.04 1.64 0.74 1a3sA1 LEU 60 HD13 -0.06 -0.00 -0.17 -0.04 0.93 0.66 1a3sA1 LEU 60 HD23 -0.27 -0.04 -0.43 -0.04 0.89 0.11 1a3sA1 ARG 61 H -0.08 0.93 0.40 -0.55 8.46 9.16 1a3sA1 ARG 61 HA -0.02 0.19 0.94 -0.75 4.34 4.69 1a3sA1 ARG 61 HB2 -0.02 0.02 0.07 -0.04 1.90 1.94 1a3sA1 ARG 61 HB3 -0.05 -0.09 0.02 -0.04 1.80 1.65 1a3sA1 ARG 61 HG2 0.00 -0.04 -0.05 -0.04 1.67 1.54 1a3sA1 ARG 61 HG3 0.01 0.06 0.04 -0.04 1.67 1.75 1a3sA1 ARG 61 HD2 0.00 0.02 -0.05 -0.04 3.22 3.15 1a3sA1 ARG 61 HD3 -0.00 -0.04 -0.07 -0.04 3.22 3.07 1a3sA1 MET 62 H 0.00 0.59 0.30 -0.55 8.47 8.82 1a3sA1 MET 62 HA -0.27 0.29 0.98 -0.75 4.52 4.77 1a3sA1 MET 62 HB2 -0.13 0.03 -0.14 -0.04 2.15 1.87 1a3sA1 MET 62 HB3 -0.06 -0.11 0.13 -0.04 2.03 1.95 1a3sA1 MET 62 HG2 -0.84 -0.02 -0.18 -0.04 2.63 1.54 1a3sA1 MET 62 HG3 -0.41 0.05 -0.10 -0.04 2.56 2.05 1a3sA1 MET 62 HE3 -0.26 -0.00 -0.09 -0.04 2.10 1.71 1a3sA1 LEU 63 H -0.29 0.67 0.29 -0.55 8.37 8.50 1a3sA1 LEU 63 HA 0.02 0.26 0.94 -0.75 4.35 4.81 1a3sA1 LEU 63 HB2 -0.15 -0.07 0.15 -0.04 1.64 1.53 1a3sA1 LEU 63 HB3 -0.06 0.04 0.05 -0.04 1.64 1.64 1a3sA1 LEU 63 HG -0.08 -0.04 -0.19 -0.04 1.64 1.29 1a3sA1 LEU 63 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.78 1a3sA1 LEU 63 HD23 0.01 0.03 -0.01 -0.04 0.89 0.87 1a3sA1 PHE 64 H 0.22 0.49 0.26 -0.55 8.34 8.76 1a3sA1 PHE 64 HA -0.21 0.16 1.01 -0.75 4.62 4.83 1a3sA1 PHE 64 HB2 -0.19 -0.05 0.04 -0.04 3.15 2.91 1a3sA1 PHE 64 HB3 -0.31 0.04 0.03 -0.04 3.06 2.78 1a3sA1 PHE 64 HD2 -0.85 0.01 -0.14 -0.04 7.28 6.25 1a3sA1 PHE 64 HE2 -0.78 0.02 -0.12 -0.04 7.38 6.46 1a3sA1 PHE 64 HZ -0.91 -0.03 -0.09 -0.04 7.32 6.24 1a3sA1 LYS 65 H 0.06 0.15 0.11 -0.55 8.42 8.19 1a3sA1 LYS 65 HA 0.04 0.23 0.83 -0.75 4.32 4.66 1a3sA1 LYS 65 HB2 0.03 -0.02 0.07 -0.04 1.87 1.91 1a3sA1 LYS 65 HB3 0.02 -0.14 0.18 -0.04 1.79 1.81 1a3sA1 LYS 65 HG2 -0.02 0.05 -0.00 -0.04 1.46 1.45 1a3sA1 LYS 65 HG3 -0.05 0.06 -0.08 -0.04 1.46 1.35 1a3sA1 LYS 65 HD2 -0.04 0.02 -0.00 -0.04 1.69 1.63 1a3sA1 LYS 65 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.61 1a3sA1 LYS 65 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.90 1a3sA1 LYS 65 HE3 -0.07 0.05 -0.03 -0.04 2.99 2.90 1a3sA1 ASP 66 H 0.04 0.18 0.16 -0.55 8.40 8.24 1a3sA1 ASP 66 HA 0.07 0.04 0.36 -0.75 4.63 4.35 1a3sA1 ASP 66 HB2 0.03 0.07 0.08 -0.04 2.71 2.86 1a3sA1 ASP 66 HB3 0.04 -0.22 0.14 -0.04 2.70 2.61 1a3sA1 ASP 67 H 0.06 -0.05 -0.24 -0.55 8.40 7.62 1a3sA1 ASP 67 HA 0.05 0.17 0.34 -0.75 4.63 4.43 1a3sA1 ASP 67 HB2 0.06 -0.06 0.02 -0.04 2.71 2.69 1a3sA1 ASP 67 HB3 0.06 -0.01 -0.03 -0.04 2.70 2.68 1a3sA1 TYR 68 H 0.21 0.02 -0.34 -0.55 8.29 7.63 1a3sA1 TYR 68 HA 0.14 0.09 0.33 -0.75 4.56 4.36 1a3sA1 TYR 68 HB2 0.14 -0.09 0.08 -0.04 3.06 3.15 1a3sA1 TYR 68 HB3 0.07 -0.01 -0.02 -0.04 2.98 2.99 1a3sA1 TYR 68 HD2 0.08 0.06 -0.05 -0.04 7.15 7.20 1a3sA1 TYR 68 HE2 0.18 -0.03 -0.08 -0.04 6.85 6.89 1a3sA1 PRO 69 HA -0.30 0.09 0.25 -0.51 4.44 3.97 1a3sA1 PRO 69 HB2 -0.14 -0.05 0.16 -0.04 2.28 2.21 1a3sA1 PRO 69 HB3 -0.46 0.11 0.14 -0.04 2.02 1.77 1a3sA1 PRO 69 HG2 -0.22 0.01 0.06 -0.04 2.03 1.83 1a3sA1 PRO 69 HG3 -0.61 -0.02 0.01 -0.04 2.03 1.36 1a3sA1 PRO 69 HD2 -0.12 0.05 0.09 -0.04 3.68 3.66 1a3sA1 PRO 69 HD3 -0.17 0.17 0.53 -0.04 3.65 4.14 1a3sA1 SER 70 H 0.07 0.45 -0.37 -0.55 8.46 8.06 1a3sA1 SER 70 HA 0.12 0.06 0.39 -0.75 4.49 4.31 1a3sA1 SER 70 HB2 0.05 0.13 0.04 -0.04 3.95 4.13 1a3sA1 SER 70 HB3 0.08 -0.24 -0.08 -0.04 3.93 3.65 1a3sA1 SER 71 H 0.13 -0.08 -0.26 -0.55 8.46 7.70 1a3sA1 SER 71 HA -0.02 0.20 0.66 -0.75 4.49 4.57 1a3sA1 SER 71 HB2 -0.13 0.13 0.04 -0.04 3.95 3.94 1a3sA1 SER 71 HB3 -0.01 -0.04 -0.04 -0.04 3.93 3.80 1a3sA1 PRO 72 HA -1.78 0.12 0.49 -0.51 4.44 2.76 1a3sA1 PRO 72 HB2 -1.01 0.10 0.04 -0.04 2.28 1.37 1a3sA1 PRO 72 HB3 -2.52 0.05 -0.04 -0.04 2.02 -0.53 1a3sA1 PRO 72 HG2 -0.50 0.09 -0.13 -0.04 2.03 1.46 1a3sA1 PRO 72 HG3 -0.43 -0.05 -0.53 -0.04 2.03 0.98 1a3sA1 PRO 72 HD2 -0.35 -0.02 0.11 -0.04 3.68 3.38 1a3sA1 PRO 72 HD3 -0.72 0.18 -0.05 -0.04 3.65 3.02 1a3sA1 PRO 73 HA -0.59 0.09 0.56 -0.51 4.44 3.98 1a3sA1 PRO 73 HB2 -0.72 -0.00 -0.21 -0.04 2.28 1.30 1a3sA1 PRO 73 HB3 -1.68 0.02 -0.12 -0.04 2.02 0.20 1a3sA1 PRO 73 HG2 -0.54 0.01 -0.05 -0.04 2.03 1.41 1a3sA1 PRO 73 HG3 -0.71 0.02 -0.01 -0.04 2.03 1.28 1a3sA1 PRO 73 HD2 -0.62 0.09 0.10 -0.04 3.68 3.21 1a3sA1 PRO 73 HD3 -1.02 0.13 0.17 -0.04 3.65 2.89 1a3sA1 LYS 74 H -0.38 0.57 0.35 -0.55 8.42 8.40 1a3sA1 LYS 74 HA -0.24 0.15 0.76 -0.75 4.32 4.24 1a3sA1 LYS 74 HB2 -0.18 -0.07 0.13 -0.04 1.87 1.70 1a3sA1 LYS 74 HB3 -0.15 -0.00 0.03 -0.04 1.79 1.62 1a3sA1 LYS 74 HG2 -0.17 0.05 -0.02 -0.04 1.46 1.29 1a3sA1 LYS 74 HG3 -0.19 0.01 0.02 -0.04 1.46 1.26 1a3sA1 LYS 74 HD2 -0.11 -0.02 -0.03 -0.04 1.69 1.49 1a3sA1 LYS 74 HD3 -0.11 -0.00 -0.02 -0.04 1.68 1.51 1a3sA1 LYS 74 HE2 -0.09 -0.03 -0.05 -0.04 2.99 2.77 1a3sA1 LYS 74 HE3 -0.08 -0.02 -0.03 -0.04 2.99 2.82 1a3sA1 CYS 75 H -0.20 0.22 0.16 -0.55 8.50 8.13 1a3sA1 CYS 75 HA -0.24 0.35 1.13 -0.75 4.58 5.07 1a3sA1 CYS 75 HB2 -0.23 -0.05 0.13 -0.04 2.97 2.78 1a3sA1 CYS 75 HB3 -0.29 0.05 -0.06 -0.04 2.97 2.63 1a3sA1 LYS 76 H -0.17 0.71 0.23 -0.55 8.42 8.64 1a3sA1 LYS 76 HA -0.08 0.26 0.95 -0.75 4.32 4.70 1a3sA1 LYS 76 HB2 -0.06 -0.07 0.01 -0.04 1.87 1.71 1a3sA1 LYS 76 HB3 -0.01 0.16 -0.18 -0.04 1.79 1.71 1a3sA1 LYS 76 HG2 -0.04 -0.04 -0.25 -0.04 1.46 1.09 1a3sA1 LYS 76 HG3 -0.08 -0.08 -0.30 -0.04 1.46 0.95 1a3sA1 LYS 76 HD2 -0.04 -0.02 -0.10 -0.04 1.69 1.49 1a3sA1 LYS 76 HD3 -0.01 0.13 -0.09 -0.04 1.68 1.67 1a3sA1 LYS 76 HE2 -0.05 -0.04 -0.09 -0.04 2.99 2.77 1a3sA1 LYS 76 HE3 -0.06 -0.04 -0.10 -0.04 2.99 2.75 1a3sA1 PHE 77 H 0.09 0.73 0.25 -0.55 8.34 8.86 1a3sA1 PHE 77 HA -0.03 0.07 0.80 -0.75 4.62 4.71 1a3sA1 PHE 77 HB2 -0.03 -0.08 0.20 -0.04 3.15 3.19 1a3sA1 PHE 77 HB3 -0.04 0.26 -0.04 -0.04 3.06 3.20 1a3sA1 PHE 77 HD2 -0.06 0.12 -0.16 -0.04 7.28 7.14 1a3sA1 PHE 77 HE2 -0.12 -0.01 -0.19 -0.04 7.38 7.02 1a3sA1 PHE 77 HZ -0.20 0.00 -0.17 -0.04 7.32 6.91 1a3sA1 GLU 78 H 0.13 0.61 0.25 -0.55 8.60 9.05 1a3sA1 GLU 78 HA 0.09 0.10 0.99 -0.75 4.29 4.71 1a3sA1 GLU 78 HB2 0.05 -0.01 0.05 -0.04 2.09 2.14 1a3sA1 GLU 78 HB3 0.05 -0.02 -0.05 -0.04 1.99 1.93 1a3sA1 GLU 78 HG2 0.04 0.04 -0.17 -0.04 2.34 2.21 1a3sA1 GLU 78 HG3 0.02 -0.02 -0.31 -0.04 2.34 1.99 1a3sA1 PRO 79 HA 0.09 0.04 0.34 -0.51 4.44 4.39 1a3sA1 PRO 79 HB2 0.15 0.16 -0.07 -0.04 2.28 2.47 1a3sA1 PRO 79 HB3 0.11 -0.04 0.11 -0.04 2.02 2.17 1a3sA1 PRO 79 HG2 0.23 0.02 0.06 -0.04 2.03 2.30 1a3sA1 PRO 79 HG3 0.13 -0.04 0.06 -0.04 2.03 2.14 1a3sA1 PRO 79 HD2 0.14 0.08 0.22 -0.04 3.68 4.08 1a3sA1 PRO 79 HD3 0.16 0.10 0.30 -0.04 3.65 4.17 1a3sA1 PRO 80 HA 0.13 0.04 0.42 -0.51 4.44 4.52 1a3sA1 PRO 80 HB2 0.09 -0.05 -0.11 -0.04 2.28 2.18 1a3sA1 PRO 80 HB3 0.09 -0.03 -0.06 -0.04 2.02 1.99 1a3sA1 PRO 80 HG2 0.08 0.11 0.05 -0.04 2.03 2.22 1a3sA1 PRO 80 HG3 0.08 0.08 -0.30 -0.04 2.03 1.85 1a3sA1 PRO 80 HD2 0.09 0.04 0.15 -0.04 3.68 3.92 1a3sA1 PRO 80 HD3 0.08 0.06 0.18 -0.04 3.65 3.93 1a3sA1 LEU 81 H -0.01 0.10 0.11 -0.55 8.37 8.02 1a3sA1 LEU 81 HA 0.05 0.23 0.87 -0.75 4.35 4.75 1a3sA1 LEU 81 HB2 -0.40 -0.06 -0.06 -0.04 1.64 1.07 1a3sA1 LEU 81 HB3 -0.08 0.03 -0.13 -0.04 1.64 1.42 1a3sA1 LEU 81 HG -0.47 0.08 -0.21 -0.04 1.64 1.00 1a3sA1 LEU 81 HD13 -1.54 -0.01 -0.13 -0.04 0.93 -0.79 1a3sA1 LEU 81 HD23 -0.18 0.02 -0.12 -0.04 0.89 0.57 1a3sA1 PHE 82 H 0.25 0.19 0.05 -0.55 8.34 8.29 1a3sA1 PHE 82 HA 0.09 0.04 0.60 -0.75 4.62 4.59 1a3sA1 PHE 82 HB2 0.05 0.02 0.05 -0.04 3.15 3.23 1a3sA1 PHE 82 HB3 0.02 0.05 0.14 -0.04 3.06 3.23 1a3sA1 PHE 82 HD2 0.01 0.03 -0.07 -0.04 7.28 7.21 1a3sA1 PHE 82 HE2 0.14 -0.02 -0.12 -0.04 7.38 7.34 1a3sA1 PHE 82 HZ 0.18 -0.01 -0.12 -0.04 7.32 7.33 1a3sA1 HIS 83 H -0.12 0.35 0.17 -0.55 8.41 8.27 1a3sA1 HIS 83 HA 0.04 0.17 0.52 -0.75 4.63 4.60 1a3sA1 HIS 83 HB2 0.16 0.16 -0.37 -0.04 3.26 3.17 1a3sA1 HIS 83 HB3 -0.08 -0.04 -0.15 -0.04 3.20 2.88 1a3sA1 HIS 83 HD2 -0.33 0.06 0.04 -0.04 6.97 6.70 1a3sA1 HIS 83 HE1 -0.14 -0.10 -0.04 -0.04 7.75 7.42 1a3sA1 PRO 84 HA -0.14 0.08 0.45 -0.51 4.44 4.32 1a3sA1 PRO 84 HB2 -0.14 0.05 -0.12 -0.04 2.28 2.03 1a3sA1 PRO 84 HB3 -0.17 0.05 -0.13 -0.04 2.02 1.72 1a3sA1 PRO 84 HG2 -0.46 -0.01 -0.01 -0.04 2.03 1.52 1a3sA1 PRO 84 HG3 -0.79 0.09 -0.03 -0.04 2.03 1.25 1a3sA1 PRO 84 HD2 -0.81 0.21 0.18 -0.04 3.68 3.22 1a3sA1 PRO 84 HD3 -0.39 0.15 0.02 -0.04 3.65 3.39 1a3sA1 ASN 85 H 0.57 0.14 -0.39 -0.55 8.53 8.30 1a3sA1 ASN 85 HA -0.18 0.20 1.22 -0.75 4.76 5.24 1a3sA1 ASN 85 HB2 -0.10 0.02 0.09 -0.04 2.88 2.84 1a3sA1 ASN 85 HB3 -0.11 0.12 0.33 -0.04 2.79 3.10 1a3sA1 ASN 85 HD21 -0.06 0.13 0.04 -0.04 7.03 7.10 1a3sA1 ASN 85 HD22 -0.10 0.33 0.20 -0.04 7.74 8.13 1a3sA1 VAL 86 H -0.07 0.46 -0.24 -0.55 8.24 7.84 1a3sA1 VAL 86 HA -0.05 0.25 0.94 -0.75 4.13 4.52 1a3sA1 VAL 86 HB -0.01 0.09 0.14 -0.04 2.12 2.30 1a3sA1 VAL 86 HG13 0.11 0.02 -0.16 -0.04 0.97 0.89 1a3sA1 VAL 86 HG23 -0.11 -0.04 -0.20 -0.04 0.95 0.57 1a3sA1 TYR 87 H 0.05 0.59 0.13 -0.55 8.29 8.52 1a3sA1 TYR 87 HA -0.01 0.18 0.27 -0.75 4.56 4.25 1a3sA1 TYR 87 HB2 -0.01 -0.14 0.12 -0.04 3.06 2.99 1a3sA1 TYR 87 HB3 -0.01 -0.03 0.13 -0.04 2.98 3.03 1a3sA1 TYR 87 HD2 -0.03 0.12 -0.01 -0.04 7.15 7.19 1a3sA1 TYR 87 HE2 -0.05 0.03 -0.09 -0.04 6.85 6.70 1a3sA1 PRO 88 HA 0.08 0.13 0.41 -0.51 4.44 4.56 1a3sA1 PRO 88 HB2 0.07 0.05 0.04 -0.04 2.28 2.40 1a3sA1 PRO 88 HB3 0.07 -0.02 0.15 -0.04 2.02 2.19 1a3sA1 PRO 88 HG2 0.09 -0.01 0.08 -0.04 2.03 2.15 1a3sA1 PRO 88 HG3 0.08 0.04 0.12 -0.04 2.03 2.23 1a3sA1 PRO 88 HD2 0.25 0.14 0.28 -0.04 3.68 4.30 1a3sA1 PRO 88 HD3 0.09 0.11 0.25 -0.04 3.65 4.05 1a3sA1 SER 89 H 0.12 0.01 -0.46 -0.55 8.46 7.58 1a3sA1 SER 89 HA 0.05 0.16 0.53 -0.75 4.49 4.48 1a3sA1 SER 89 HB2 0.01 0.05 0.10 -0.04 3.95 4.06 1a3sA1 SER 89 HB3 0.02 -0.01 0.05 -0.04 3.93 3.95 1a3sA1 GLY 90 H 0.12 0.71 -0.36 -0.55 8.43 8.35 1a3sA1 GLY 90 HA2 0.13 -0.02 0.33 -0.51 4.01 3.94 1a3sA1 GLY 90 HA3 0.10 0.31 0.69 -0.51 4.01 4.60 1a3sA1 THR 91 H 0.11 -0.06 -0.26 -0.55 8.28 7.52 1a3sA1 THR 91 HA 0.01 0.22 0.59 -0.75 4.39 4.45 1a3sA1 THR 91 HB 0.12 -0.14 0.07 -0.04 4.32 4.33 1a3sA1 THR 91 HG23 0.02 0.01 -0.15 -0.04 1.22 1.06 1a3sA1 VAL 92 H -0.04 0.55 0.40 -0.55 8.24 8.60 1a3sA1 VAL 92 HA 0.01 0.18 0.94 -0.75 4.13 4.51 1a3sA1 VAL 92 HB -0.13 -0.02 0.14 -0.04 2.12 2.07 1a3sA1 VAL 92 HG13 -0.08 -0.02 -0.23 -0.04 0.97 0.59 1a3sA1 VAL 92 HG23 -0.10 0.02 -0.07 -0.04 0.95 0.75 1a3sA1 CYS 93 H -0.08 0.77 0.31 -0.55 8.50 8.95 1a3sA1 CYS 93 HA 0.05 0.13 0.89 -0.75 4.58 4.89 1a3sA1 CYS 93 HB2 -0.05 -0.03 -0.01 -0.04 2.97 2.84 1a3sA1 CYS 93 HB3 -0.13 0.03 0.24 -0.04 2.97 3.07 1a3sA1 LEU 94 H -0.03 0.32 0.08 -0.55 8.37 8.19 1a3sA1 LEU 94 HA -0.03 0.19 0.80 -0.75 4.35 4.56 1a3sA1 LEU 94 HB2 -0.05 0.10 -0.21 -0.04 1.64 1.44 1a3sA1 LEU 94 HB3 -0.03 -0.04 -0.03 -0.04 1.64 1.50 1a3sA1 LEU 94 HG 0.00 -0.24 -0.06 -0.04 1.64 1.31 1a3sA1 LEU 94 HD13 -0.03 0.03 0.03 -0.04 0.93 0.92 1a3sA1 LEU 94 HD23 -0.02 0.02 -0.17 -0.04 0.89 0.68 1a3sA1 SER 95 H 0.00 0.24 0.11 -0.55 8.46 8.26 1a3sA1 SER 95 HA 0.02 0.11 0.34 -0.75 4.49 4.21 1a3sA1 SER 95 HB2 0.02 -0.02 0.10 -0.04 3.95 4.02 1a3sA1 SER 95 HB3 0.01 0.07 0.12 -0.04 3.93 4.09 1a3sA1 ILE 96 H 0.05 0.14 -0.24 -0.55 8.25 7.64 1a3sA1 ILE 96 HA 0.15 0.04 0.22 -0.75 4.18 3.83 1a3sA1 ILE 96 HB 0.22 0.05 -0.03 -0.04 1.89 2.10 1a3sA1 ILE 96 HG12 0.05 -0.11 -0.09 -0.04 1.49 1.30 1a3sA1 ILE 96 HG13 0.09 0.08 -0.40 -0.04 1.21 0.94 1a3sA1 ILE 96 HG23 0.06 0.02 -0.04 -0.04 0.93 0.93 1a3sA1 ILE 96 HD13 0.08 0.02 -0.11 -0.04 0.88 0.83 1a3sA1 LEU 97 H 0.03 0.34 -0.59 -0.55 8.37 7.60 1a3sA1 LEU 97 HA -0.16 0.16 0.66 -0.75 4.35 4.26 1a3sA1 LEU 97 HB2 -0.06 0.00 0.10 -0.04 1.64 1.64 1a3sA1 LEU 97 HB3 -0.12 0.01 0.17 -0.04 1.64 1.66 1a3sA1 LEU 97 HG -0.23 0.19 0.05 -0.04 1.64 1.61 1a3sA1 LEU 97 HD13 -0.10 -0.01 -0.19 -0.04 0.93 0.59 1a3sA1 LEU 97 HD23 -0.12 0.00 -0.02 -0.04 0.89 0.71 1a3sA1 GLU 98 H 0.07 0.30 -0.39 -0.55 8.60 8.03 1a3sA1 GLU 98 HA -0.03 0.17 0.87 -0.75 4.29 4.54 1a3sA1 GLU 98 HB2 0.05 -0.04 0.18 -0.04 2.09 2.23 1a3sA1 GLU 98 HB3 0.02 -0.05 0.02 -0.04 1.99 1.93 1a3sA1 GLU 98 HG2 0.01 0.09 -0.05 -0.04 2.34 2.36 1a3sA1 GLU 98 HG3 0.01 -0.03 -0.03 -0.04 2.34 2.25 1a3sA1 GLU 99 H -0.02 0.17 0.11 -0.55 8.60 8.32 1a3sA1 GLU 99 HA 0.22 0.17 0.34 -0.75 4.29 4.27 1a3sA1 GLU 99 HB2 -0.01 -0.02 0.15 -0.04 2.09 2.17 1a3sA1 GLU 99 HB3 0.04 -0.04 0.05 -0.04 1.99 2.00 1a3sA1 GLU 99 HG2 0.16 0.14 0.07 -0.04 2.34 2.67 1a3sA1 GLU 99 HG3 0.05 -0.07 -0.02 -0.04 2.34 2.25 1a3sA1 ASP 100 H 0.04 -0.01 -0.11 -0.55 8.40 7.77 1a3sA1 ASP 100 HA 0.05 0.22 0.63 -0.75 4.63 4.78 1a3sA1 ASP 100 HB2 0.02 0.03 0.11 -0.04 2.71 2.83 1a3sA1 ASP 100 HB3 0.02 -0.00 0.07 -0.04 2.70 2.74 1a3sA1 LYS 101 H 0.07 0.14 -0.67 -0.55 8.42 7.40 1a3sA1 LYS 101 HA 0.03 0.21 0.97 -0.75 4.32 4.78 1a3sA1 LYS 101 HB2 0.05 0.06 0.24 -0.04 1.87 2.18 1a3sA1 LYS 101 HB3 0.04 -0.09 0.21 -0.04 1.79 1.91 1a3sA1 LYS 101 HG2 0.02 0.04 -0.02 -0.04 1.46 1.46 1a3sA1 LYS 101 HG3 0.02 -0.08 -0.31 -0.04 1.46 1.05 1a3sA1 LYS 101 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 1a3sA1 LYS 101 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.62 1a3sA1 LYS 101 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 1a3sA1 LYS 101 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.86 1a3sA1 ASP 102 H 0.07 0.30 0.08 -0.55 8.40 8.30 1a3sA1 ASP 102 HA 0.04 0.32 0.84 -0.75 4.63 5.07 1a3sA1 ASP 102 HB2 0.06 -0.13 -0.17 -0.04 2.71 2.42 1a3sA1 ASP 102 HB3 0.02 0.00 0.11 -0.04 2.70 2.80 1a3sA1 TRP 103 H 0.25 0.32 -0.22 -0.55 7.97 7.77 1a3sA1 TRP 103 HA -0.01 0.06 0.48 -0.75 4.62 4.38 1a3sA1 TRP 103 HB2 -0.02 -0.06 -0.29 -0.04 3.23 2.82 1a3sA1 TRP 103 HB3 -0.01 0.04 -0.05 -0.04 3.23 3.17 1a3sA1 TRP 103 HD1 -0.01 0.06 -0.16 -0.04 7.22 7.06 1a3sA1 TRP 103 HE1 -0.01 0.26 -0.86 -0.04 10.20 9.55 1a3sA1 TRP 103 HE3 -0.01 0.34 0.12 -0.04 7.59 7.99 1a3sA1 TRP 103 HZ2 0.07 -0.03 -0.17 -0.04 7.44 7.27 1a3sA1 TRP 103 HZ3 0.00 -0.11 -0.09 -0.04 7.13 6.89 1a3sA1 TRP 103 HH2 0.16 -0.01 -0.09 -0.04 7.19 7.21 1a3sA1 ARG 104 H -1.14 0.20 0.22 -0.55 8.46 7.18 1a3sA1 ARG 104 HA -0.55 0.25 0.80 -0.75 4.34 4.09 1a3sA1 ARG 104 HB2 -0.41 -0.14 0.08 -0.04 1.90 1.38 1a3sA1 ARG 104 HB3 -0.31 -0.05 0.06 -0.04 1.80 1.46 1a3sA1 ARG 104 HG2 -0.18 0.13 -0.18 -0.04 1.67 1.40 1a3sA1 ARG 104 HG3 -0.19 0.24 -0.30 -0.04 1.67 1.38 1a3sA1 ARG 104 HD2 -0.09 0.01 -0.04 -0.04 3.22 3.06 1a3sA1 ARG 104 HD3 -0.15 -0.09 -0.03 -0.04 3.22 2.92 1a3sA1 PRO 105 HA -0.39 0.17 0.39 -0.51 4.44 4.10 1a3sA1 PRO 105 HB2 -0.19 -0.06 0.02 -0.04 2.28 2.01 1a3sA1 PRO 105 HB3 -0.14 0.01 0.04 -0.04 2.02 1.89 1a3sA1 PRO 105 HG2 -0.12 -0.03 0.05 -0.04 2.03 1.89 1a3sA1 PRO 105 HG3 -0.11 0.32 0.08 -0.04 2.03 2.28 1a3sA1 PRO 105 HD2 -0.27 0.02 0.18 -0.04 3.68 3.56 1a3sA1 PRO 105 HD3 -0.36 0.22 0.21 -0.04 3.65 3.68 1a3sA1 ALA 106 H -0.32 0.04 -0.34 -0.55 8.40 7.24 1a3sA1 ALA 106 HA -0.13 0.13 0.49 -0.75 4.34 4.07 1a3sA1 ALA 106 HB3 -0.13 -0.01 0.03 -0.04 1.41 1.25 1a3sA1 ILE 107 H -0.50 0.51 -0.26 -0.55 8.25 7.44 1a3sA1 ILE 107 HA -0.09 -0.07 0.36 -0.75 4.18 3.62 1a3sA1 ILE 107 HB -0.48 0.13 0.07 -0.04 1.89 1.57 1a3sA1 ILE 107 HG12 -0.10 -0.06 0.05 -0.04 1.49 1.33 1a3sA1 ILE 107 HG13 -0.42 0.03 0.15 -0.04 1.21 0.93 1a3sA1 ILE 107 HG23 0.20 -0.04 -0.19 -0.04 0.93 0.85 1a3sA1 ILE 107 HD13 0.07 0.02 0.06 -0.04 0.88 0.98 1a3sA1 THR 108 H 0.04 0.04 0.21 -0.55 8.28 8.02 1a3sA1 THR 108 HA 0.10 0.27 0.80 -0.75 4.39 4.81 1a3sA1 THR 108 HB 0.05 -0.05 0.18 -0.04 4.32 4.47 1a3sA1 THR 108 HG23 0.13 -0.03 -0.04 -0.04 1.22 1.24 1a3sA1 ILE 109 H 0.08 0.26 0.17 -0.55 8.25 8.21 1a3sA1 ILE 109 HA -0.01 0.10 0.34 -0.75 4.18 3.86 1a3sA1 ILE 109 HB -0.05 0.00 0.10 -0.04 1.89 1.90 1a3sA1 ILE 109 HG12 -0.17 0.03 0.01 -0.04 1.49 1.31 1a3sA1 ILE 109 HG13 -0.12 0.01 0.09 -0.04 1.21 1.16 1a3sA1 ILE 109 HG23 -0.32 0.02 -0.13 -0.04 0.93 0.45 1a3sA1 ILE 109 HD13 -1.08 0.01 -0.04 -0.04 0.88 -0.27 1a3sA1 LYS 110 H 0.21 0.12 -0.22 -0.55 8.42 7.98 1a3sA1 LYS 110 HA 0.38 0.10 0.35 -0.75 4.32 4.39 1a3sA1 LYS 110 HB2 0.38 0.10 0.10 -0.04 1.87 2.41 1a3sA1 LYS 110 HB3 0.14 -0.05 0.04 -0.04 1.79 1.88 1a3sA1 LYS 110 HG2 -0.00 -0.04 -0.26 -0.04 1.46 1.13 1a3sA1 LYS 110 HG3 -0.04 0.02 0.06 -0.04 1.46 1.46 1a3sA1 LYS 110 HD2 -0.09 0.15 0.01 -0.04 1.69 1.72 1a3sA1 LYS 110 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 1a3sA1 LYS 110 HE2 -0.06 -0.04 -0.08 -0.04 2.99 2.77 1a3sA1 LYS 110 HE3 -0.15 -0.01 -0.05 -0.04 2.99 2.74 1a3sA1 GLN 111 H 0.08 0.11 -0.28 -0.55 8.47 7.84 1a3sA1 GLN 111 HA 0.03 0.07 0.45 -0.75 4.36 4.15 1a3sA1 GLN 111 HB2 0.06 0.06 0.11 -0.04 2.15 2.34 1a3sA1 GLN 111 HB3 0.03 0.02 0.06 -0.04 2.02 2.09 1a3sA1 GLN 111 HG2 0.02 0.06 0.03 -0.04 2.40 2.47 1a3sA1 GLN 111 HG3 0.04 -0.09 0.12 -0.04 2.39 2.42 1a3sA1 GLN 111 HE21 -0.02 0.13 -0.00 -0.04 6.97 7.03 1a3sA1 GLN 111 HE22 0.01 0.03 0.04 -0.04 7.69 7.72 1a3sA1 ILE 112 H 0.08 0.64 -0.12 -0.55 8.25 8.30 1a3sA1 ILE 112 HA 0.05 -0.02 0.31 -0.75 4.18 3.77 1a3sA1 ILE 112 HB -0.00 0.14 0.15 -0.04 1.89 2.14 1a3sA1 ILE 112 HG12 0.17 -0.02 -0.11 -0.04 1.49 1.49 1a3sA1 ILE 112 HG13 0.16 0.07 -0.13 -0.04 1.21 1.27 1a3sA1 ILE 112 HG23 -0.08 -0.01 -0.22 -0.04 0.93 0.57 1a3sA1 ILE 112 HD13 0.10 -0.01 -0.17 -0.04 0.88 0.76 1a3sA1 LEU 113 H 0.05 0.74 -0.03 -0.55 8.37 8.58 1a3sA1 LEU 113 HA 0.08 0.01 0.32 -0.75 4.35 4.00 1a3sA1 LEU 113 HB2 0.14 0.08 0.11 -0.04 1.64 1.92 1a3sA1 LEU 113 HB3 0.24 0.03 -0.06 -0.04 1.64 1.80 1a3sA1 LEU 113 HG 0.27 0.07 -0.06 -0.04 1.64 1.87 1a3sA1 LEU 113 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.75 1a3sA1 LEU 113 HD23 -0.11 0.00 -0.12 -0.04 0.89 0.62 1a3sA1 LEU 114 H 0.02 0.67 -0.10 -0.55 8.37 8.42 1a3sA1 LEU 114 HA 0.14 0.02 0.39 -0.75 4.35 4.14 1a3sA1 LEU 114 HB2 0.00 0.04 0.18 -0.04 1.64 1.82 1a3sA1 LEU 114 HB3 0.02 -0.05 0.01 -0.04 1.64 1.58 1a3sA1 LEU 114 HG -0.20 0.13 0.13 -0.04 1.64 1.65 1a3sA1 LEU 114 HD13 -0.07 -0.03 -0.04 -0.04 0.93 0.75 1a3sA1 LEU 114 HD23 -0.24 -0.01 0.02 -0.04 0.89 0.61 1a3sA1 GLY 115 H 0.04 0.72 -0.15 -0.55 8.43 8.49 1a3sA1 GLY 115 HA2 0.03 -0.06 0.33 -0.51 4.01 3.79 1a3sA1 GLY 115 HA3 0.03 0.03 0.30 -0.51 4.01 3.86 1a3sA1 ILE 116 H 0.03 0.75 -0.14 -0.55 8.25 8.33 1a3sA1 ILE 116 HA -0.04 -0.07 0.33 -0.75 4.18 3.65 1a3sA1 ILE 116 HB 0.02 0.14 0.09 -0.04 1.89 2.10 1a3sA1 ILE 116 HG12 -0.09 -0.10 -0.07 -0.04 1.49 1.19 1a3sA1 ILE 116 HG13 -0.05 0.19 -0.06 -0.04 1.21 1.25 1a3sA1 ILE 116 HG23 -0.04 -0.02 -0.23 -0.04 0.93 0.60 1a3sA1 ILE 116 HD13 -0.20 -0.02 -0.15 -0.04 0.88 0.46 1a3sA1 GLN 117 H 0.15 0.68 -0.04 -0.55 8.47 8.72 1a3sA1 GLN 117 HA 0.01 -0.01 0.36 -0.75 4.36 3.97 1a3sA1 GLN 117 HB2 0.30 -0.00 0.08 -0.04 2.15 2.49 1a3sA1 GLN 117 HB3 0.25 0.11 0.17 -0.04 2.02 2.52 1a3sA1 GLN 117 HG2 0.08 -0.09 -0.33 -0.04 2.40 2.02 1a3sA1 GLN 117 HG3 0.06 0.07 -0.00 -0.04 2.39 2.48 1a3sA1 GLN 117 HE21 0.13 -0.08 -0.14 -0.04 6.97 6.85 1a3sA1 GLN 117 HE22 0.05 0.29 -0.35 -0.04 7.69 7.65 1a3sA1 GLU 118 H 0.04 0.59 -0.22 -0.55 8.60 8.46 1a3sA1 GLU 118 HA 0.00 -0.00 0.43 -0.75 4.29 3.97 1a3sA1 GLU 118 HB2 0.04 0.01 0.05 -0.04 2.09 2.15 1a3sA1 GLU 118 HB3 0.02 0.07 0.02 -0.04 1.99 2.06 1a3sA1 GLU 118 HG2 0.02 -0.01 0.08 -0.04 2.34 2.39 1a3sA1 GLU 118 HG3 0.04 -0.03 0.05 -0.04 2.34 2.36 1a3sA1 LEU 119 H -0.07 0.48 -0.35 -0.55 8.37 7.88 1a3sA1 LEU 119 HA -0.04 0.15 0.44 -0.75 4.35 4.15 1a3sA1 LEU 119 HB2 -0.07 0.07 0.09 -0.04 1.64 1.68 1a3sA1 LEU 119 HB3 -0.18 0.08 0.00 -0.04 1.64 1.49 1a3sA1 LEU 119 HG -0.05 -0.06 0.03 -0.04 1.64 1.52 1a3sA1 LEU 119 HD13 -0.15 0.01 -0.07 -0.04 0.93 0.67 1a3sA1 LEU 119 HD23 -0.02 0.03 -0.02 -0.04 0.89 0.83 1a3sA1 LEU 120 H -0.28 0.42 -0.23 -0.55 8.37 7.74 1a3sA1 LEU 120 HA -0.63 -0.02 0.27 -0.75 4.35 3.21 1a3sA1 LEU 120 HB2 -0.69 0.12 0.12 -0.04 1.64 1.15 1a3sA1 LEU 120 HB3 -2.25 -0.07 -0.03 -0.04 1.64 -0.74 1a3sA1 LEU 120 HG -0.36 0.20 0.05 -0.04 1.64 1.49 1a3sA1 LEU 120 HD13 -0.44 -0.00 -0.07 -0.04 0.93 0.38 1a3sA1 LEU 120 HD23 -0.84 -0.03 -0.11 -0.04 0.89 -0.13 1a3sA1 ASN 121 H -0.20 0.22 -0.25 -0.55 8.53 7.76 1a3sA1 ASN 121 HA 0.30 0.17 0.80 -0.75 4.76 5.27 1a3sA1 ASN 121 HB2 0.12 -0.09 0.03 -0.04 2.88 2.89 1a3sA1 ASN 121 HB3 0.07 0.06 0.01 -0.04 2.79 2.89 1a3sA1 ASN 121 HD21 0.30 -0.03 0.12 -0.04 7.03 7.38 1a3sA1 ASN 121 HD22 0.61 0.05 0.12 -0.04 7.74 8.48 1a3sA1 GLU 122 H 0.01 0.20 -0.53 -0.55 8.60 7.73 1a3sA1 GLU 122 HA 0.07 0.11 0.81 -0.75 4.29 4.53 1a3sA1 GLU 122 HB2 0.05 -0.07 -0.08 -0.04 2.09 1.94 1a3sA1 GLU 122 HB3 0.02 0.21 0.23 -0.04 1.99 2.40 1a3sA1 GLU 122 HG2 0.03 -0.01 0.04 -0.04 2.34 2.36 1a3sA1 GLU 122 HG3 0.05 -0.02 0.05 -0.04 2.34 2.38 1a3sA1 PRO 123 HA 0.07 0.06 0.42 -0.51 4.44 4.48 1a3sA1 PRO 123 HB2 -0.46 -0.07 -0.09 -0.04 2.28 1.61 1a3sA1 PRO 123 HB3 -0.57 0.04 0.05 -0.04 2.02 1.51 1a3sA1 PRO 123 HG2 -0.38 -0.05 0.01 -0.04 2.03 1.56 1a3sA1 PRO 123 HG3 -0.96 0.03 0.01 -0.04 2.03 1.06 1a3sA1 PRO 123 HD2 0.05 0.21 -0.06 -0.04 3.68 3.85 1a3sA1 PRO 123 HD3 -0.00 0.24 -0.25 -0.04 3.65 3.59 1a3sA1 ASN 124 H -0.02 0.15 0.08 -0.55 8.53 8.20 1a3sA1 ASN 124 HA -0.01 0.26 1.13 -0.75 4.76 5.39 1a3sA1 ASN 124 HB2 -0.01 0.12 0.06 -0.04 2.88 3.02 1a3sA1 ASN 124 HB3 -0.02 0.04 0.23 -0.04 2.79 3.00 1a3sA1 ASN 124 HD21 0.01 0.01 -0.03 -0.04 7.03 6.97 1a3sA1 ASN 124 HD22 0.01 0.15 0.03 -0.04 7.74 7.89 1a3sA1 ILE 125 H 0.03 0.29 -0.03 -0.55 8.25 7.99 1a3sA1 ILE 125 HA 0.12 0.07 0.17 -0.75 4.18 3.78 1a3sA1 ILE 125 HB 0.10 0.01 0.07 -0.04 1.89 2.03 1a3sA1 ILE 125 HG12 0.32 0.01 0.00 -0.04 1.49 1.78 1a3sA1 ILE 125 HG13 0.17 0.01 -0.06 -0.04 1.21 1.29 1a3sA1 ILE 125 HG23 0.15 0.00 -0.16 -0.04 0.93 0.87 1a3sA1 ILE 125 HD13 0.13 0.01 -0.03 -0.04 0.88 0.95 1a3sA1 GLN 126 H 0.01 -0.00 -0.61 -0.55 8.47 7.32 1a3sA1 GLN 126 HA 0.01 0.08 0.41 -0.75 4.36 4.10 1a3sA1 GLN 126 HB2 0.01 -0.04 0.03 -0.04 2.15 2.11 1a3sA1 GLN 126 HB3 -0.01 0.00 -0.02 -0.04 2.02 1.96 1a3sA1 GLN 126 HG2 -0.01 0.03 -0.04 -0.04 2.40 2.33 1a3sA1 GLN 126 HG3 0.01 -0.01 0.04 -0.04 2.39 2.38 1a3sA1 GLN 126 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 1a3sA1 GLN 126 HE22 -0.01 0.02 -0.11 -0.04 7.69 7.55 1a3sA1 ASP 127 H -0.06 0.42 -0.14 -0.55 8.40 8.08 1a3sA1 ASP 127 HA -0.10 0.24 0.97 -0.75 4.63 4.99 1a3sA1 ASP 127 HB2 -0.08 0.01 0.20 -0.04 2.71 2.80 1a3sA1 ASP 127 HB3 -0.06 -0.01 0.01 -0.04 2.70 2.60 1a3sA1 PRO 128 HA -0.35 0.16 0.45 -0.51 4.44 4.19 1a3sA1 PRO 128 HB2 -0.50 -0.04 0.12 -0.04 2.28 1.82 1a3sA1 PRO 128 HB3 -1.42 -0.02 0.01 -0.04 2.02 0.55 1a3sA1 PRO 128 HG2 -0.57 -0.01 -0.00 -0.04 2.03 1.41 1a3sA1 PRO 128 HG3 -0.64 0.20 -0.14 -0.04 2.03 1.41 1a3sA1 PRO 128 HD2 -0.21 0.03 0.07 -0.04 3.68 3.52 1a3sA1 PRO 128 HD3 -0.17 0.51 -0.28 -0.04 3.65 3.67 1a3sA1 ALA 129 H -0.31 0.46 0.20 -0.55 8.40 8.21 1a3sA1 ALA 129 HA -0.39 0.02 0.27 -0.75 4.34 3.48 1a3sA1 ALA 129 HB3 -1.27 -0.04 -0.19 -0.04 1.41 -0.13 1a3sA1 GLN 130 H -0.21 0.44 -0.19 -0.55 8.47 7.97 1a3sA1 GLN 130 HA -0.04 0.09 0.90 -0.75 4.36 4.55 1a3sA1 GLN 130 HB2 -0.09 0.50 0.03 -0.04 2.15 2.55 1a3sA1 GLN 130 HB3 -0.13 0.03 0.10 -0.04 2.02 1.99 1a3sA1 GLN 130 HG2 -0.10 -0.46 -0.22 -0.04 2.40 1.58 1a3sA1 GLN 130 HG3 -0.01 -0.03 -0.01 -0.04 2.39 2.30 1a3sA1 GLN 130 HE21 0.10 0.09 -0.03 -0.04 6.97 7.09 1a3sA1 GLN 130 HE22 0.06 -0.16 -0.04 -0.04 7.69 7.52 1a3sA1 ALA 131 H 0.00 0.23 0.07 -0.55 8.40 8.16 1a3sA1 ALA 131 HA 0.07 0.14 0.32 -0.75 4.34 4.12 1a3sA1 ALA 131 HB3 0.06 0.02 0.10 -0.04 1.41 1.54 1a3sA1 GLU 132 H 0.07 0.15 -0.01 -0.55 8.60 8.26 1a3sA1 GLU 132 HA 0.11 0.05 0.38 -0.75 4.29 4.08 1a3sA1 GLU 132 HB2 0.11 0.03 0.11 -0.04 2.09 2.31 1a3sA1 GLU 132 HB3 0.15 -0.04 0.07 -0.04 1.99 2.13 1a3sA1 GLU 132 HG2 0.32 0.01 -0.21 -0.04 2.34 2.43 1a3sA1 GLU 132 HG3 0.15 -0.00 0.00 -0.04 2.34 2.45 1a3sA1 ALA 133 H -0.06 0.11 -0.26 -0.55 8.40 7.64 1a3sA1 ALA 133 HA -0.31 0.03 0.24 -0.75 4.34 3.53 1a3sA1 ALA 133 HB3 -0.62 0.05 -0.21 -0.04 1.41 0.59 1a3sA1 TYR 134 H 0.08 0.34 -0.55 -0.55 8.29 7.61 1a3sA1 TYR 134 HA -0.09 -0.00 0.41 -0.75 4.56 4.13 1a3sA1 TYR 134 HB2 -0.08 0.03 0.04 -0.04 3.06 3.01 1a3sA1 TYR 134 HB3 -0.03 0.14 0.23 -0.04 2.98 3.27 1a3sA1 TYR 134 HD2 -0.03 -0.04 -0.04 -0.04 7.15 6.99 1a3sA1 TYR 134 HE2 -0.00 0.00 -0.00 -0.04 6.85 6.80 1a3sA1 THR 135 H 0.12 0.74 0.15 -0.55 8.28 8.74 1a3sA1 THR 135 HA -0.12 0.01 0.39 -0.75 4.39 3.92 1a3sA1 THR 135 HB 0.08 -0.00 0.21 -0.04 4.32 4.56 1a3sA1 THR 135 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.06 1a3sA1 ILE 136 H 0.12 0.50 -0.04 -0.55 8.25 8.27 1a3sA1 ILE 136 HA 0.06 -0.01 0.24 -0.75 4.18 3.72 1a3sA1 ILE 136 HB 0.37 0.10 -0.01 -0.04 1.89 2.31 1a3sA1 ILE 136 HG12 0.11 -0.03 -0.02 -0.04 1.49 1.50 1a3sA1 ILE 136 HG13 0.16 0.04 0.03 -0.04 1.21 1.40 1a3sA1 ILE 136 HG23 0.20 -0.01 -0.17 -0.04 0.93 0.91 1a3sA1 ILE 136 HD13 0.21 -0.01 -0.10 -0.04 0.88 0.93 1a3sA1 TYR 137 H 0.10 0.50 -0.36 -0.55 8.29 7.98 1a3sA1 TYR 137 HA -0.21 -0.07 0.29 -0.75 4.56 3.82 1a3sA1 TYR 137 HB2 -0.65 0.07 0.13 -0.04 3.06 2.56 1a3sA1 TYR 137 HB3 -0.28 0.09 0.11 -0.04 2.98 2.86 1a3sA1 TYR 137 HD2 -0.98 -0.00 -0.06 -0.04 7.15 6.07 1a3sA1 TYR 137 HE2 -0.10 -0.01 -0.00 -0.04 6.85 6.70 1a3sA1 CYS 138 H -0.13 0.51 -0.28 -0.55 8.50 8.05 1a3sA1 CYS 138 HA -0.26 0.12 0.84 -0.75 4.58 4.53 1a3sA1 CYS 138 HB2 -0.32 0.16 0.19 -0.04 2.97 2.97 1a3sA1 CYS 138 HB3 -0.19 -0.07 -0.01 -0.04 2.97 2.67 1a3sA1 GLN 139 H -0.09 0.56 0.08 -0.55 8.47 8.47 1a3sA1 GLN 139 HA -0.07 0.20 0.96 -0.75 4.36 4.69 1a3sA1 GLN 139 HB2 -0.03 -0.05 0.22 -0.04 2.15 2.24 1a3sA1 GLN 139 HB3 -0.06 -0.01 0.04 -0.04 2.02 1.95 1a3sA1 GLN 139 HG2 -0.06 0.24 0.07 -0.04 2.40 2.61 1a3sA1 GLN 139 HG3 -0.02 -0.03 -0.13 -0.04 2.39 2.17 1a3sA1 GLN 139 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 1a3sA1 GLN 139 HE22 0.00 -0.01 -0.08 -0.04 7.69 7.56 1a3sA1 ASN 140 H -0.07 0.30 -0.41 -0.55 8.53 7.80 1a3sA1 ASN 140 HA -0.02 -0.00 0.42 -0.75 4.76 4.40 1a3sA1 ASN 140 HB2 0.01 0.15 -0.47 -0.04 2.88 2.53 1a3sA1 ASN 140 HB3 0.04 -0.06 0.17 -0.04 2.79 2.90 1a3sA1 ASN 140 HD21 0.00 -0.02 0.06 -0.04 7.03 7.02 1a3sA1 ASN 140 HD22 0.01 0.06 0.04 -0.04 7.74 7.80 1a3sA1 ARG 141 H -0.07 0.23 0.09 -0.55 8.46 8.16 1a3sA1 ARG 141 HA 0.07 0.12 0.38 -0.75 4.34 4.16 1a3sA1 ARG 141 HB2 -0.04 -0.03 0.10 -0.04 1.90 1.88 1a3sA1 ARG 141 HB3 -0.01 0.00 0.12 -0.04 1.80 1.86 1a3sA1 ARG 141 HG2 -0.20 -0.04 0.12 -0.04 1.67 1.51 1a3sA1 ARG 141 HG3 -0.18 -0.01 0.10 -0.04 1.67 1.54 1a3sA1 ARG 141 HD2 -0.60 -0.11 0.16 -0.04 3.22 2.63 1a3sA1 ARG 141 HD3 -0.85 0.34 0.22 -0.04 3.22 2.89 1a3sA1 VAL 142 H 0.01 0.09 -0.25 -0.55 8.24 7.54 1a3sA1 VAL 142 HA 0.01 0.11 0.42 -0.75 4.13 3.92 1a3sA1 VAL 142 HB -0.00 -0.02 0.05 -0.04 2.12 2.11 1a3sA1 VAL 142 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.86 1a3sA1 VAL 142 HG23 -0.01 0.01 0.03 -0.04 0.95 0.95 1a3sA1 GLU 143 H 0.03 0.18 -0.17 -0.55 8.60 8.10 1a3sA1 GLU 143 HA -0.02 0.04 0.47 -0.75 4.29 4.03 1a3sA1 GLU 143 HB2 0.04 0.15 0.18 -0.04 2.09 2.41 1a3sA1 GLU 143 HB3 0.04 0.00 -0.06 -0.04 1.99 1.93 1a3sA1 GLU 143 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.29 1a3sA1 GLU 143 HG3 0.00 0.02 0.03 -0.04 2.34 2.35 1a3sA1 TYR 144 H 0.19 0.52 -0.11 -0.55 8.29 8.34 1a3sA1 TYR 144 HA 0.16 -0.01 0.30 -0.75 4.56 4.25 1a3sA1 TYR 144 HB2 0.16 0.03 -0.15 -0.04 3.06 3.06 1a3sA1 TYR 144 HB3 0.10 0.10 0.13 -0.04 2.98 3.26 1a3sA1 TYR 144 HD2 0.35 -0.02 -0.04 -0.04 7.15 7.40 1a3sA1 TYR 144 HE2 0.11 0.00 -0.02 -0.04 6.85 6.90 1a3sA1 GLU 145 H 0.07 0.62 -0.25 -0.55 8.60 8.49 1a3sA1 GLU 145 HA -0.19 0.01 0.46 -0.75 4.29 3.82 1a3sA1 GLU 145 HB2 -0.02 0.14 0.21 -0.04 2.09 2.39 1a3sA1 GLU 145 HB3 -0.05 -0.06 0.02 -0.04 1.99 1.86 1a3sA1 GLU 145 HG2 0.10 0.16 0.11 -0.04 2.34 2.67 1a3sA1 GLU 145 HG3 0.03 -0.07 0.04 -0.04 2.34 2.31 1a3sA1 LYS 146 H -0.08 0.45 -0.10 -0.55 8.42 8.15 1a3sA1 LYS 146 HA -0.11 -0.01 0.46 -0.75 4.32 3.91 1a3sA1 LYS 146 HB2 -0.09 0.12 0.26 -0.04 1.87 2.11 1a3sA1 LYS 146 HB3 -0.10 -0.06 0.03 -0.04 1.79 1.62 1a3sA1 LYS 146 HG2 -0.06 -0.04 0.06 -0.04 1.46 1.38 1a3sA1 LYS 146 HG3 -0.05 0.27 0.09 -0.04 1.46 1.73 1a3sA1 LYS 146 HD2 -0.04 -0.05 -0.00 -0.04 1.69 1.55 1a3sA1 LYS 146 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.59 1a3sA1 LYS 146 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.91 1a3sA1 LYS 146 HE3 -0.03 -0.04 -0.06 -0.04 2.99 2.82 1a3sA1 ARG 147 H -0.21 0.64 -0.02 -0.55 8.46 8.31 1a3sA1 ARG 147 HA -0.25 -0.01 0.43 -0.75 4.34 3.75 1a3sA1 ARG 147 HB2 -0.46 0.12 0.11 -0.04 1.90 1.63 1a3sA1 ARG 147 HB3 -0.73 -0.02 -0.02 -0.04 1.80 0.99 1a3sA1 ARG 147 HG2 -0.36 -0.02 0.02 -0.04 1.67 1.27 1a3sA1 ARG 147 HG3 -0.29 0.01 -0.00 -0.04 1.67 1.35 1a3sA1 ARG 147 HD2 -0.93 -0.00 -0.08 -0.04 3.22 2.17 1a3sA1 ARG 147 HD3 -1.52 -0.00 -0.04 -0.04 3.22 1.62 1a3sA1 VAL 148 H -0.43 0.51 -0.15 -0.55 8.24 7.63 1a3sA1 VAL 148 HA -0.53 0.03 0.44 -0.75 4.13 3.32 1a3sA1 VAL 148 HB -0.59 0.03 0.13 -0.04 2.12 1.65 1a3sA1 VAL 148 HG13 -1.91 0.01 -0.19 -0.04 0.97 -1.17 1a3sA1 VAL 148 HG23 -0.79 0.11 0.07 -0.04 0.95 0.30 1a3sA1 ARG 149 H -0.28 0.58 0.01 -0.55 8.46 8.21 1a3sA1 ARG 149 HA -0.18 0.18 0.47 -0.75 4.34 4.06 1a3sA1 ARG 149 HB2 -0.14 0.15 0.24 -0.04 1.90 2.11 1a3sA1 ARG 149 HB3 -0.10 -0.05 -0.01 -0.04 1.80 1.61 1a3sA1 ARG 149 HG2 -0.13 -0.03 0.14 -0.04 1.67 1.61 1a3sA1 ARG 149 HG3 -0.08 -0.06 0.05 -0.04 1.67 1.54 1a3sA1 ARG 149 HD2 -0.04 -0.06 0.03 -0.04 3.22 3.11 1a3sA1 ARG 149 HD3 -0.05 -0.03 0.02 -0.04 3.22 3.12 1a3sA1 ALA 150 H -0.16 0.50 -0.17 -0.55 8.40 8.02 1a3sA1 ALA 150 HA -0.09 -0.01 0.41 -0.75 4.34 3.90 1a3sA1 ALA 150 HB3 -0.12 0.03 0.11 -0.04 1.41 1.39 1a3sA1 GLN 151 H -0.13 0.49 -0.15 -0.55 8.47 8.13 1a3sA1 GLN 151 HA 0.07 -0.04 0.39 -0.75 4.36 4.02 1a3sA1 GLN 151 HB2 -0.07 0.12 0.22 -0.04 2.15 2.38 1a3sA1 GLN 151 HB3 -0.08 0.12 0.12 -0.04 2.02 2.14 1a3sA1 GLN 151 HG2 0.47 0.02 -0.04 -0.04 2.40 2.80 1a3sA1 GLN 151 HG3 0.32 -0.03 0.06 -0.04 2.39 2.70 1a3sA1 GLN 151 HE21 0.19 0.25 0.08 -0.04 6.97 7.44 1a3sA1 GLN 151 HE22 -0.24 0.09 0.06 -0.04 7.69 7.56 1a3sA1 ALA 152 H -0.05 0.62 -0.10 -0.55 8.40 8.32 1a3sA1 ALA 152 HA 0.47 -0.04 0.37 -0.75 4.34 4.38 1a3sA1 ALA 152 HB3 0.09 0.01 0.08 -0.04 1.41 1.55 1a3sA1 LYS 153 H -0.01 0.44 -0.25 -0.55 8.42 8.05 1a3sA1 LYS 153 HA -0.01 0.03 0.42 -0.75 4.32 4.01 1a3sA1 LYS 153 HB2 -0.06 0.07 0.20 -0.04 1.87 2.04 1a3sA1 LYS 153 HB3 -0.04 -0.09 0.04 -0.04 1.79 1.66 1a3sA1 LYS 153 HG2 -0.04 0.63 0.15 -0.04 1.46 2.16 1a3sA1 LYS 153 HG3 -0.05 -0.14 -0.01 -0.04 1.46 1.22 1a3sA1 LYS 153 HD2 -0.02 -0.07 -0.00 -0.04 1.69 1.56 1a3sA1 LYS 153 HD3 -0.01 0.04 -0.05 -0.04 1.68 1.62 1a3sA1 LYS 153 HE2 -0.03 0.06 -0.00 -0.04 2.99 2.97 1a3sA1 LYS 153 HE3 -0.04 -0.08 -0.04 -0.04 2.99 2.80 1a3sA1 LYS 154 H -0.09 0.70 0.09 -0.55 8.42 8.56 1a3sA1 LYS 154 HA -0.22 -0.06 0.35 -0.75 4.32 3.64 1a3sA1 LYS 154 HB2 -0.22 0.02 0.13 -0.04 1.87 1.76 1a3sA1 LYS 154 HB3 -0.51 0.15 0.11 -0.04 1.79 1.51 1a3sA1 LYS 154 HG2 -0.82 0.02 -0.02 -0.04 1.46 0.60 1a3sA1 LYS 154 HG3 -0.31 -0.08 0.06 -0.04 1.46 1.09 1a3sA1 LYS 154 HD2 -0.19 -0.05 -0.02 -0.04 1.69 1.39 1a3sA1 LYS 154 HD3 -0.64 0.05 -0.02 -0.04 1.68 1.03 1a3sA1 LYS 154 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1a3sA1 LYS 154 HE3 -0.24 0.01 -0.01 -0.04 2.99 2.71 1a3sA1 PHE 155 H 0.04 0.27 -0.70 -0.55 8.34 7.40 1a3sA1 PHE 155 HA -0.03 0.19 1.03 -0.75 4.62 5.06 1a3sA1 PHE 155 HB2 -0.19 -0.01 -0.01 -0.04 3.15 2.90 1a3sA1 PHE 155 HB3 -0.16 0.06 0.15 -0.04 3.06 3.07 1a3sA1 PHE 155 HD2 0.16 0.17 0.02 -0.04 7.28 7.59 1a3sA1 PHE 155 HE2 0.10 -0.06 -0.01 -0.04 7.38 7.37 1a3sA1 PHE 155 HZ 0.09 -0.04 -0.05 -0.04 7.32 7.28 1a3sA1 ALA 156 H -0.01 0.60 -0.03 -0.55 8.40 8.40 1a3sA1 ALA 156 HA -0.03 0.12 0.74 -0.75 4.34 4.41 1a3sA1 ALA 156 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 1a3sA1 PRO 157 HA 0.00 -0.05 0.42 -0.51 4.44 4.30 1a3sA1 PRO 157 HB2 0.01 -0.02 0.10 -0.04 2.28 2.32 1a3sA1 PRO 157 HB3 0.00 -0.05 0.08 -0.04 2.02 2.01 1a3sA1 PRO 157 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.05 1a3sA1 PRO 157 HG3 -0.02 0.06 0.12 -0.04 2.03 2.14 1a3sA1 PRO 157 HD2 -0.00 0.07 0.27 -0.04 3.68 3.97 1a3sA1 PRO 157 HD3 -0.04 0.24 0.35 -0.04 3.65 4.17 1a3sA1 SER 158 H 0.00 0.07 0.10 -0.55 8.46 8.08 1a3sA1 SER 158 HA 0.00 0.10 0.33 -0.75 4.49 4.16 1a3sA1 SER 158 HB2 -0.01 0.03 -0.01 -0.04 3.95 3.93 1a3sA1 SER 158 HB3 -0.01 -0.08 0.06 -0.04 3.93 3.86