============================================================================= 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 3 1.000 54.759 9.538 9.185 -99.200 -91.000 PHE 13 1.000 46.792 -1.145 0.607 -99.200 -91.000 TYR 15 0.840 53.926 -6.317 -1.834 -99.200 -91.000 TRP 22 1.040 47.155 -5.236 -0.612 -99.200 -91.000 TRP6 22 1.020 45.120 -6.006 0.329 -99.200 -91.000 TRP 26 1.040 45.850 -6.285 4.925 -99.200 -91.000 TRP6 26 1.020 44.153 -4.694 5.351 -99.200 -91.000 PHE 32 1.000 40.281 -3.499 2.953 -99.200 -91.000 PHE 34 1.000 36.173 -2.255 1.930 -99.200 -91.000 TYR 36 0.840 32.202 8.235 1.527 -99.200 -91.000 TYR 52 0.840 43.874 -14.843 -0.603 -99.200 -91.000 TYR 54 0.840 36.924 -6.295 -0.707 -99.200 -91.000 TYR 58 0.840 41.104 -3.833 -6.748 -99.200 -91.000 HIS 63 0.900 46.048 -2.629 -15.863 -99.200 -91.000 PHE 67 1.000 47.605 2.718 -6.367 -99.200 -91.000 TYR 73 0.840 46.936 15.037 5.300 -99.200 -91.000 PHE 85 1.000 45.979 5.808 -1.924 -99.200 -91.000 HIS 90 0.900 41.805 -1.551 -18.242 -99.200 -91.000 TYR 98 0.840 38.435 2.366 -10.223 -99.200 -91.000 TYR 102 0.840 41.748 4.407 -4.270 -99.200 -91.000 TYR 116 0.840 43.787 0.958 3.939 -99.200 -91.000 TYR 119 0.840 36.197 7.698 4.694 -99.200 -91.000 TRP 120 1.040 36.730 2.276 -2.103 -99.200 -91.000 TRP6 120 1.020 34.449 1.661 -2.164 -99.200 -91.000 PHE 129 1.000 33.493 -2.700 -11.497 -99.200 -91.000 PHE 133 1.000 30.821 -0.710 -5.747 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s5aA1 ASN 4 HA 0.01 0.03 0.18 -0.75 4.76 4.22 1s5aA1 ASN 4 HB2 0.04 -0.10 0.12 -0.04 2.88 2.90 1s5aA1 ASN 4 HB3 0.02 0.10 0.08 -0.04 2.79 2.95 1s5aA1 ASN 4 HD21 0.09 0.04 0.00 -0.04 7.03 7.13 1s5aA1 ASN 4 HD22 0.04 0.07 0.02 -0.04 7.74 7.83 1s5aA1 GLU 5 H 0.02 0.18 0.11 -0.55 8.60 8.37 1s5aA1 GLU 5 HA -0.02 0.04 0.36 -0.75 4.29 3.92 1s5aA1 GLU 5 HB2 0.00 0.03 0.15 -0.04 2.09 2.23 1s5aA1 GLU 5 HB3 0.03 0.04 0.08 -0.04 1.99 2.10 1s5aA1 GLU 5 HG2 -0.01 0.11 0.03 -0.04 2.34 2.43 1s5aA1 GLU 5 HG3 -0.01 0.03 -0.16 -0.04 2.34 2.15 1s5aA1 PHE 6 H 0.16 0.12 -0.14 -0.55 8.34 7.93 1s5aA1 PHE 6 HA -0.05 0.10 0.41 -0.75 4.62 4.32 1s5aA1 PHE 6 HB2 -0.03 0.06 0.07 -0.04 3.15 3.20 1s5aA1 PHE 6 HB3 -0.03 -0.02 0.04 -0.04 3.06 3.01 1s5aA1 PHE 6 HD2 -0.04 0.01 -0.05 -0.04 7.28 7.15 1s5aA1 PHE 6 HE2 -0.05 0.02 -0.13 -0.04 7.38 7.19 1s5aA1 PHE 6 HZ -0.06 0.04 -0.10 -0.04 7.32 7.16 1s5aA1 GLU 7 H 0.02 0.16 -0.27 -0.55 8.60 7.97 1s5aA1 GLU 7 HA -0.38 0.05 0.46 -0.75 4.29 3.67 1s5aA1 GLU 7 HB2 -0.04 0.21 0.07 -0.04 2.09 2.29 1s5aA1 GLU 7 HB3 -0.09 0.01 0.04 -0.04 1.99 1.91 1s5aA1 GLU 7 HG2 0.00 -0.00 -0.02 -0.04 2.34 2.27 1s5aA1 GLU 7 HG3 0.11 -0.14 0.01 -0.04 2.34 2.28 1s5aA1 LYS 8 H -0.08 0.44 -0.18 -0.55 8.42 8.04 1s5aA1 LYS 8 HA -0.10 0.08 0.43 -0.75 4.32 3.99 1s5aA1 LYS 8 HB2 -0.07 -0.03 0.06 -0.04 1.87 1.79 1s5aA1 LYS 8 HB3 -0.07 -0.01 -0.12 -0.04 1.79 1.55 1s5aA1 LYS 8 HG2 -0.05 0.03 -0.07 -0.04 1.46 1.33 1s5aA1 LYS 8 HG3 -0.04 0.19 -0.06 -0.04 1.46 1.50 1s5aA1 LYS 8 HD2 -0.03 -0.17 -0.16 -0.04 1.69 1.29 1s5aA1 LYS 8 HD3 -0.04 0.09 -0.30 -0.04 1.68 1.38 1s5aA1 LYS 8 HE2 -0.02 0.06 -0.10 -0.04 2.99 2.88 1s5aA1 LYS 8 HE3 -0.02 -0.06 -0.06 -0.04 2.99 2.80 1s5aA1 ALA 9 H -0.14 0.58 -0.17 -0.55 8.40 8.11 1s5aA1 ALA 9 HA -0.16 0.09 0.42 -0.75 4.34 3.93 1s5aA1 ALA 9 HB3 -0.13 0.01 0.04 -0.04 1.41 1.29 1s5aA1 CYS 10 H -0.39 0.58 -0.12 -0.55 8.50 8.03 1s5aA1 CYS 10 HA -0.26 0.02 0.43 -0.75 4.58 4.02 1s5aA1 CYS 10 HB2 -0.44 0.08 0.12 -0.04 2.97 2.68 1s5aA1 CYS 10 HB3 -0.29 -0.01 -0.01 -0.04 2.97 2.62 1s5aA1 GLU 11 H -0.19 0.43 -0.32 -0.55 8.60 7.97 1s5aA1 GLU 11 HA -0.13 0.02 0.47 -0.75 4.29 3.90 1s5aA1 GLU 11 HB2 -0.11 0.01 0.11 -0.04 2.09 2.06 1s5aA1 GLU 11 HB3 -0.11 0.11 0.17 -0.04 1.99 2.12 1s5aA1 GLU 11 HG2 -0.07 -0.04 -0.01 -0.04 2.34 2.18 1s5aA1 GLU 11 HG3 -0.08 0.03 -0.14 -0.04 2.34 2.11 1s5aA1 THR 12 H -0.15 0.47 -0.20 -0.55 8.28 7.86 1s5aA1 THR 12 HA -0.11 0.02 0.45 -0.75 4.39 4.00 1s5aA1 THR 12 HB -0.17 0.04 0.22 -0.04 4.32 4.37 1s5aA1 THR 12 HG23 -0.21 -0.02 -0.06 -0.04 1.22 0.88 1s5aA1 LEU 13 H -0.18 0.41 -0.24 -0.55 8.37 7.81 1s5aA1 LEU 13 HA -0.19 0.01 0.38 -0.75 4.35 3.80 1s5aA1 LEU 13 HB2 -0.23 -0.04 0.04 -0.04 1.64 1.37 1s5aA1 LEU 13 HB3 -0.20 0.10 0.13 -0.04 1.64 1.62 1s5aA1 LEU 13 HG -0.31 0.07 -0.26 -0.04 1.64 1.11 1s5aA1 LEU 13 HD13 -0.42 -0.02 -0.06 -0.04 0.93 0.40 1s5aA1 LEU 13 HD23 -0.17 -0.03 -0.11 -0.04 0.89 0.54 1s5aA1 ARG 14 H -0.16 0.51 -0.12 -0.55 8.46 8.14 1s5aA1 ARG 14 HA -0.15 0.01 0.36 -0.75 4.34 3.81 1s5aA1 ARG 14 HB2 -0.12 -0.02 0.14 -0.04 1.90 1.85 1s5aA1 ARG 14 HB3 -0.12 0.09 0.16 -0.04 1.80 1.88 1s5aA1 ARG 14 HG2 -0.11 0.05 -0.18 -0.04 1.67 1.39 1s5aA1 ARG 14 HG3 -0.09 -0.03 0.04 -0.04 1.67 1.55 1s5aA1 ARG 14 HD2 -0.06 -0.04 -0.02 -0.04 3.22 3.06 1s5aA1 ARG 14 HD3 -0.08 -0.05 0.00 -0.04 3.22 3.05 1s5aA1 LYS 15 H -0.14 0.43 -0.25 -0.55 8.42 7.90 1s5aA1 LYS 15 HA -0.38 0.01 0.46 -0.75 4.32 3.65 1s5aA1 LYS 15 HB2 -0.14 0.08 0.11 -0.04 1.87 1.88 1s5aA1 LYS 15 HB3 -0.44 -0.07 -0.03 -0.04 1.79 1.21 1s5aA1 LYS 15 HG2 -0.25 -0.05 -0.01 -0.04 1.46 1.11 1s5aA1 LYS 15 HG3 -0.14 0.13 0.04 -0.04 1.46 1.45 1s5aA1 LYS 15 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.57 1s5aA1 LYS 15 HD3 -0.05 -0.07 -0.04 -0.04 1.68 1.48 1s5aA1 LYS 15 HE2 -0.07 0.02 -0.15 -0.04 2.99 2.75 1s5aA1 LYS 15 HE3 -0.03 0.04 -0.05 -0.04 2.99 2.91 1s5aA1 PHE 16 H 0.03 0.47 -0.29 -0.55 8.34 8.00 1s5aA1 PHE 16 HA 0.16 -0.06 0.23 -0.75 4.62 4.19 1s5aA1 PHE 16 HB2 -0.17 0.07 0.10 -0.04 3.15 3.11 1s5aA1 PHE 16 HB3 -0.12 0.23 0.19 -0.04 3.06 3.32 1s5aA1 PHE 16 HD2 -0.26 0.06 -0.04 -0.04 7.28 6.99 1s5aA1 PHE 16 HE2 -0.05 -0.04 -0.09 -0.04 7.38 7.16 1s5aA1 PHE 16 HZ 0.30 -0.04 -0.10 -0.04 7.32 7.44 1s5aA1 ALA 18 HA 0.07 -0.10 0.32 -0.75 4.34 3.87 1s5aA1 ALA 18 HB3 -0.13 -0.04 0.06 -0.04 1.41 1.25 1s5aA1 TYR 19 H -0.04 0.78 -0.57 -0.55 8.29 7.91 1s5aA1 TYR 19 HA 0.07 -0.05 0.33 -0.75 4.56 4.15 1s5aA1 TYR 19 HB2 0.24 0.18 0.13 -0.04 3.06 3.58 1s5aA1 TYR 19 HB3 0.16 0.01 0.17 -0.04 2.98 3.28 1s5aA1 TYR 19 HD2 0.10 -0.02 -0.16 -0.04 7.15 7.02 1s5aA1 TYR 19 HE2 0.03 -0.02 -0.13 -0.04 6.85 6.70 1s5aA1 LEU 21 HA -0.04 -0.02 0.28 -0.75 4.35 3.82 1s5aA1 LEU 21 HB2 0.09 0.11 0.05 -0.04 1.64 1.85 1s5aA1 LEU 21 HB3 0.03 -0.01 -0.03 -0.04 1.64 1.59 1s5aA1 LEU 21 HG 0.31 0.02 -0.04 -0.04 1.64 1.89 1s5aA1 LEU 21 HD13 0.14 -0.02 0.00 -0.04 0.93 1.01 1s5aA1 LEU 21 HD23 -0.22 -0.00 -0.30 -0.04 0.89 0.33 1s5aA1 GLU 22 H 0.10 0.53 -1.08 -0.55 8.60 7.61 1s5aA1 GLU 22 HA 0.05 0.05 0.55 -0.75 4.29 4.19 1s5aA1 GLU 22 HB2 0.18 -0.01 0.09 -0.04 2.09 2.30 1s5aA1 GLU 22 HB3 0.10 -0.12 0.10 -0.04 1.99 2.03 1s5aA1 GLU 22 HG2 0.08 -0.08 -0.01 -0.04 2.34 2.28 1s5aA1 GLU 22 HG3 0.11 0.36 0.01 -0.04 2.34 2.77 1s5aA1 LYS 23 H 0.02 0.21 0.13 -0.55 8.42 8.23 1s5aA1 LYS 23 HA -0.03 -0.01 0.32 -0.75 4.32 3.85 1s5aA1 LYS 23 HB2 0.01 0.15 0.05 -0.04 1.87 2.05 1s5aA1 LYS 23 HB3 -0.01 -0.08 0.21 -0.04 1.79 1.87 1s5aA1 LYS 23 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.39 1s5aA1 LYS 23 HG3 -0.01 0.18 -0.29 -0.04 1.46 1.30 1s5aA1 LYS 23 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.62 1s5aA1 LYS 23 HD3 0.03 -0.04 0.02 -0.04 1.68 1.64 1s5aA1 LYS 23 HE2 0.09 -0.04 0.04 -0.04 2.99 3.05 1s5aA1 LYS 23 HE3 0.03 0.15 0.03 -0.04 2.99 3.16 1s5aA1 ASP 24 H 0.05 0.56 -0.23 -0.55 8.40 8.24 1s5aA1 ASP 24 HA 0.00 0.20 0.64 -0.75 4.63 4.71 1s5aA1 ASP 24 HB2 0.03 0.11 -0.06 -0.04 2.71 2.76 1s5aA1 ASP 24 HB3 0.03 -0.00 0.10 -0.04 2.70 2.79 1s5aA1 LYS 26 HA 0.08 -0.03 0.32 -0.75 4.32 3.93 1s5aA1 LYS 26 HB2 -0.02 -0.03 -0.00 -0.04 1.87 1.78 1s5aA1 LYS 26 HB3 -0.03 -0.00 -0.04 -0.04 1.79 1.68 1s5aA1 LYS 26 HG2 0.03 -0.01 0.07 -0.04 1.46 1.50 1s5aA1 LYS 26 HG3 0.09 0.04 0.12 -0.04 1.46 1.67 1s5aA1 LYS 26 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 1s5aA1 LYS 26 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.61 1s5aA1 LYS 26 HE2 0.04 -0.02 0.02 -0.04 2.99 2.99 1s5aA1 LYS 26 HE3 0.06 0.05 0.04 -0.04 2.99 3.10 1s5aA1 SER 27 H -0.13 0.22 -0.49 -0.55 8.46 7.51 1s5aA1 SER 27 HA -0.16 0.03 0.45 -0.75 4.49 4.05 1s5aA1 SER 27 HB2 -1.02 0.13 0.08 -0.04 3.95 3.09 1s5aA1 SER 27 HB3 -1.17 0.01 -0.02 -0.04 3.93 2.70 1s5aA1 TRP 28 H 0.07 0.50 0.24 -0.55 7.97 8.23 1s5aA1 TRP 28 HA 0.23 0.08 0.37 -0.75 4.62 4.54 1s5aA1 TRP 28 HB2 0.03 0.12 0.11 -0.04 3.23 3.46 1s5aA1 TRP 28 HB3 0.01 -0.04 -0.08 -0.04 3.23 3.07 1s5aA1 TRP 28 HD1 -0.34 0.22 0.08 -0.04 7.22 7.14 1s5aA1 TRP 28 HE1 -2.79 -0.00 -0.04 -0.04 10.20 7.33 1s5aA1 TRP 28 HE3 0.08 -0.03 -0.33 -0.04 7.59 7.27 1s5aA1 TRP 28 HZ2 0.12 -0.02 -0.11 -0.04 7.44 7.39 1s5aA1 TRP 28 HZ3 -0.17 -0.01 -0.22 -0.04 7.13 6.69 1s5aA1 TRP 28 HH2 -0.14 -0.03 -0.12 -0.04 7.19 6.86 1s5aA1 THR 29 H 0.41 0.17 -0.35 -0.55 8.28 7.96 1s5aA1 THR 29 HA 0.22 0.02 0.30 -0.75 4.39 4.17 1s5aA1 THR 29 HB 0.14 0.18 0.06 -0.04 4.32 4.66 1s5aA1 THR 29 HG23 0.06 -0.02 -0.10 -0.04 1.22 1.12 1s5aA1 GLU 30 H 0.08 0.36 -0.39 -0.55 8.60 8.10 1s5aA1 GLU 30 HA 0.05 0.00 0.35 -0.75 4.29 3.94 1s5aA1 GLU 30 HB2 0.01 0.22 0.13 -0.04 2.09 2.41 1s5aA1 GLU 30 HB3 0.01 -0.07 0.10 -0.04 1.99 1.99 1s5aA1 GLU 30 HG2 -0.01 0.12 0.04 -0.04 2.34 2.46 1s5aA1 GLU 30 HG3 -0.01 -0.06 0.02 -0.04 2.34 2.25 1s5aA1 LEU 31 H 0.04 0.49 -0.64 -0.55 8.37 7.72 1s5aA1 LEU 31 HA -0.07 0.04 0.48 -0.75 4.35 4.05 1s5aA1 LEU 31 HB2 -0.50 0.09 0.05 -0.04 1.64 1.24 1s5aA1 LEU 31 HB3 -0.30 -0.10 0.11 -0.04 1.64 1.31 1s5aA1 LEU 31 HG 0.06 0.15 0.07 -0.04 1.64 1.88 1s5aA1 LEU 31 HD13 -0.07 0.01 -0.09 -0.04 0.93 0.74 1s5aA1 LEU 31 HD23 0.07 -0.03 -0.07 -0.04 0.89 0.82 1s5aA1 TRP 32 H 0.24 0.49 -0.23 -0.55 7.97 7.93 1s5aA1 TRP 32 HA -0.13 0.04 0.90 -0.75 4.62 4.67 1s5aA1 TRP 32 HB2 -0.13 0.06 0.02 -0.04 3.23 3.13 1s5aA1 TRP 32 HB3 -0.13 -0.02 0.01 -0.04 3.23 3.05 1s5aA1 TRP 32 HD1 -0.49 0.17 0.08 -0.04 7.22 6.94 1s5aA1 TRP 32 HE1 -2.70 0.04 -0.17 -0.04 10.20 7.32 1s5aA1 TRP 32 HE3 -0.15 -0.01 -0.21 -0.04 7.59 7.18 1s5aA1 TRP 32 HZ2 -0.83 0.03 -0.11 -0.04 7.44 6.48 1s5aA1 TRP 32 HZ3 -0.15 0.03 -0.26 -0.04 7.13 6.71 1s5aA1 TRP 32 HH2 -1.31 -0.02 -0.07 -0.04 7.19 5.75 1s5aA1 ASP 33 H 0.14 0.64 0.27 -0.55 8.40 8.90 1s5aA1 ASP 33 HA 0.05 0.11 0.52 -0.75 4.63 4.56 1s5aA1 ASP 33 HB2 0.03 0.09 -0.04 -0.04 2.71 2.74 1s5aA1 ASP 33 HB3 0.08 -0.00 0.11 -0.04 2.70 2.85 1s5aA1 GLU 34 H 0.04 0.18 0.18 -0.55 8.60 8.45 1s5aA1 GLU 34 HA 0.04 0.06 0.43 -0.75 4.29 4.06 1s5aA1 GLU 34 HB2 0.02 0.08 0.18 -0.04 2.09 2.33 1s5aA1 GLU 34 HB3 0.03 -0.02 0.15 -0.04 1.99 2.11 1s5aA1 GLU 34 HG2 0.02 -0.01 -0.16 -0.04 2.34 2.16 1s5aA1 GLU 34 HG3 0.02 -0.02 0.11 -0.04 2.34 2.40 1s5aA1 ASN 35 H 0.05 0.08 -0.25 -0.55 8.53 7.86 1s5aA1 ASN 35 HA 0.04 0.16 0.98 -0.75 4.76 5.19 1s5aA1 ASN 35 HB2 0.03 -0.01 0.06 -0.04 2.88 2.93 1s5aA1 ASN 35 HB3 0.03 0.04 0.19 -0.04 2.79 3.01 1s5aA1 ASN 35 HD21 0.02 0.02 -0.03 -0.04 7.03 7.00 1s5aA1 ASN 35 HD22 0.02 0.01 -0.00 -0.04 7.74 7.72 1s5aA1 ALA 36 H 0.11 0.45 -0.32 -0.55 8.40 8.09 1s5aA1 ALA 36 HA 0.13 0.24 0.51 -0.75 4.34 4.46 1s5aA1 ALA 36 HB3 0.36 -0.01 -0.01 -0.04 1.41 1.70 1s5aA1 VAL 37 H 0.18 0.51 0.32 -0.55 8.24 8.69 1s5aA1 VAL 37 HA 0.10 0.27 1.08 -0.75 4.13 4.82 1s5aA1 VAL 37 HB 0.09 -0.08 0.19 -0.04 2.12 2.28 1s5aA1 VAL 37 HG13 0.04 -0.00 -0.12 -0.04 0.97 0.85 1s5aA1 VAL 37 HG23 0.05 0.01 -0.02 -0.04 0.95 0.95 1s5aA1 PHE 38 H 0.15 0.70 0.30 -0.55 8.34 8.94 1s5aA1 PHE 38 HA 0.10 0.18 0.88 -0.75 4.62 5.02 1s5aA1 PHE 38 HB2 -0.27 -0.03 -0.09 -0.04 3.15 2.72 1s5aA1 PHE 38 HB3 -0.16 -0.07 0.13 -0.04 3.06 2.92 1s5aA1 PHE 38 HD2 -0.01 0.06 0.04 -0.04 7.28 7.33 1s5aA1 PHE 38 HE2 0.29 -0.00 -0.10 -0.04 7.38 7.53 1s5aA1 PHE 38 HZ 0.66 0.02 -0.11 -0.04 7.32 7.85 1s5aA1 GLU 39 H -0.03 0.74 0.44 -0.55 8.60 9.20 1s5aA1 GLU 39 HA -0.34 0.27 1.12 -0.75 4.29 4.59 1s5aA1 GLU 39 HB2 -0.16 -0.10 0.15 -0.04 2.09 1.94 1s5aA1 GLU 39 HB3 -0.20 0.05 0.06 -0.04 1.99 1.86 1s5aA1 GLU 39 HG2 -0.07 0.05 -0.05 -0.04 2.34 2.24 1s5aA1 GLU 39 HG3 -0.02 -0.08 -0.31 -0.04 2.34 1.88 1s5aA1 PHE 40 H -0.18 0.74 0.17 -0.55 8.34 8.51 1s5aA1 PHE 40 HA -0.52 0.27 0.95 -0.75 4.62 4.56 1s5aA1 PHE 40 HB2 -0.18 0.14 0.27 -0.04 3.15 3.34 1s5aA1 PHE 40 HB3 -0.51 -0.05 0.10 -0.04 3.06 2.56 1s5aA1 PHE 40 HD2 -0.10 0.03 -0.24 -0.04 7.28 6.92 1s5aA1 PHE 40 HE2 -0.51 -0.03 -0.21 -0.04 7.38 6.60 1s5aA1 PHE 40 HZ -2.13 -0.01 -0.17 -0.04 7.32 4.97 1s5aA1 PRO 41 HA -0.20 0.08 0.44 -0.51 4.44 4.25 1s5aA1 PRO 41 HB2 -1.15 0.01 0.02 -0.04 2.28 1.11 1s5aA1 PRO 41 HB3 -0.41 0.02 0.07 -0.04 2.02 1.65 1s5aA1 PRO 41 HG2 -1.75 0.02 -0.07 -0.04 2.03 0.20 1s5aA1 PRO 41 HG3 -0.54 0.02 -0.02 -0.04 2.03 1.44 1s5aA1 PRO 41 HD2 -0.90 0.20 -0.14 -0.04 3.68 2.80 1s5aA1 PRO 41 HD3 -0.56 0.14 -0.36 -0.04 3.65 2.83 1s5aA1 TYR 42 H -0.49 0.11 -0.19 -0.55 8.29 7.17 1s5aA1 TYR 42 HA -0.05 0.25 0.95 -0.75 4.56 4.95 1s5aA1 TYR 42 HB2 -0.13 0.06 0.19 -0.04 3.06 3.14 1s5aA1 TYR 42 HB3 0.09 -0.05 0.27 -0.04 2.98 3.24 1s5aA1 TYR 42 HD2 0.07 0.22 -0.19 -0.04 7.15 7.22 1s5aA1 TYR 42 HE2 0.13 -0.01 -0.05 -0.04 6.85 6.88 1s5aA1 ALA 43 H -0.09 0.39 -0.29 -0.55 8.40 7.87 1s5aA1 ALA 43 HA 0.34 0.01 0.41 -0.75 4.34 4.35 1s5aA1 ALA 43 HB3 0.07 -0.02 -0.02 -0.04 1.41 1.39 1s5aA1 PRO 44 HA -0.04 0.10 0.59 -0.51 4.44 4.57 1s5aA1 PRO 44 HB2 -0.15 0.02 0.10 -0.04 2.28 2.21 1s5aA1 PRO 44 HB3 -0.08 -0.01 0.09 -0.04 2.02 1.99 1s5aA1 PRO 44 HG2 -0.69 0.10 -0.12 -0.04 2.03 1.27 1s5aA1 PRO 44 HG3 -0.85 0.02 0.02 -0.04 2.03 1.18 1s5aA1 PRO 44 HD2 -0.57 0.06 0.16 -0.04 3.68 3.29 1s5aA1 PRO 44 HD3 -0.04 0.13 0.22 -0.04 3.65 3.92 1s5aA1 GLU 45 H -0.06 0.07 0.14 -0.55 8.60 8.20 1s5aA1 GLU 45 HA -0.05 0.04 0.43 -0.75 4.29 3.96 1s5aA1 GLU 45 HB2 -0.04 0.00 0.13 -0.04 2.09 2.14 1s5aA1 GLU 45 HB3 -0.03 0.01 0.01 -0.04 1.99 1.94 1s5aA1 GLU 45 HG2 -0.02 0.01 0.07 -0.04 2.34 2.36 1s5aA1 GLU 45 HG3 -0.02 -0.01 0.10 -0.04 2.34 2.37 1s5aA1 GLY 46 H -0.04 0.12 0.15 -0.55 8.43 8.11 1s5aA1 GLY 46 HA2 -0.04 -0.05 0.33 -0.51 4.01 3.74 1s5aA1 GLY 46 HA3 -0.06 0.16 0.65 -0.51 4.01 4.25 1s5aA1 SER 47 H -0.10 0.43 -0.28 -0.55 8.46 7.97 1s5aA1 SER 47 HA -0.04 0.18 0.87 -0.75 4.49 4.75 1s5aA1 SER 47 HB2 -0.23 0.19 -0.03 -0.04 3.95 3.84 1s5aA1 SER 47 HB3 -0.04 0.02 -0.04 -0.04 3.93 3.83 1s5aA1 PRO 48 HA 0.03 -0.01 0.50 -0.51 4.44 4.45 1s5aA1 PRO 48 HB2 0.07 0.01 -0.10 -0.04 2.28 2.22 1s5aA1 PRO 48 HB3 0.06 0.02 0.07 -0.04 2.02 2.13 1s5aA1 PRO 48 HG2 -0.16 0.02 0.01 -0.04 2.03 1.86 1s5aA1 PRO 48 HG3 0.14 0.05 0.01 -0.04 2.03 2.18 1s5aA1 PRO 48 HD2 0.06 0.13 0.18 -0.04 3.68 4.01 1s5aA1 PRO 48 HD3 0.06 0.14 0.14 -0.04 3.65 3.95 1s5aA1 LYS 49 H 0.05 0.08 0.23 -0.55 8.42 8.22 1s5aA1 LYS 49 HA 0.10 0.30 0.82 -0.75 4.32 4.79 1s5aA1 LYS 49 HB2 0.02 -0.06 0.11 -0.04 1.87 1.90 1s5aA1 LYS 49 HB3 -0.00 -0.06 0.05 -0.04 1.79 1.73 1s5aA1 LYS 49 HG2 0.01 0.10 -0.06 -0.04 1.46 1.47 1s5aA1 LYS 49 HG3 0.00 -0.07 0.01 -0.04 1.46 1.37 1s5aA1 LYS 49 HD2 -0.02 -0.11 0.05 -0.04 1.69 1.57 1s5aA1 LYS 49 HD3 0.01 0.13 0.09 -0.04 1.68 1.86 1s5aA1 LYS 49 HE2 0.00 0.15 -0.04 -0.04 2.99 3.07 1s5aA1 LYS 49 HE3 0.01 -0.16 0.00 -0.04 2.99 2.80 1s5aA1 ARG 50 H 0.07 0.13 0.10 -0.55 8.46 8.21 1s5aA1 ARG 50 HA -0.03 0.33 0.84 -0.75 4.34 4.73 1s5aA1 ARG 50 HB2 -0.01 0.06 -0.25 -0.04 1.90 1.65 1s5aA1 ARG 50 HB3 0.02 -0.06 -0.02 -0.04 1.80 1.69 1s5aA1 ARG 50 HG2 0.02 -0.02 -0.28 -0.04 1.67 1.35 1s5aA1 ARG 50 HG3 0.00 0.03 -0.05 -0.04 1.67 1.61 1s5aA1 ARG 50 HD2 -0.01 0.00 -0.07 -0.04 3.22 3.10 1s5aA1 ARG 50 HD3 0.01 -0.03 -0.08 -0.04 3.22 3.08 1s5aA1 ILE 51 H 0.03 0.63 0.33 -0.55 8.25 8.69 1s5aA1 ILE 51 HA 0.06 0.11 0.79 -0.75 4.18 4.39 1s5aA1 ILE 51 HB 0.13 -0.01 0.06 -0.04 1.89 2.02 1s5aA1 ILE 51 HG12 0.09 0.03 -0.08 -0.04 1.49 1.49 1s5aA1 ILE 51 HG13 0.10 -0.08 -0.53 -0.04 1.21 0.66 1s5aA1 ILE 51 HG23 0.09 0.02 -0.32 -0.04 0.93 0.68 1s5aA1 ILE 51 HD13 -0.13 0.02 -0.12 -0.04 0.88 0.61 1s5aA1 GLU 52 H 0.05 0.19 0.15 -0.55 8.60 8.44 1s5aA1 GLU 52 HA 0.05 0.31 1.15 -0.75 4.29 5.04 1s5aA1 GLU 52 HB2 0.03 -0.06 0.07 -0.04 2.09 2.10 1s5aA1 GLU 52 HB3 0.03 0.01 -0.06 -0.04 1.99 1.92 1s5aA1 GLU 52 HG2 0.04 0.12 0.03 -0.04 2.34 2.49 1s5aA1 GLU 52 HG3 0.03 -0.06 -0.14 -0.04 2.34 2.13 1s5aA1 GLY 53 H 0.04 0.76 0.07 -0.55 8.43 8.76 1s5aA1 GLY 53 HA2 0.03 0.22 0.57 -0.51 4.01 4.32 1s5aA1 GLY 53 HA3 0.03 0.07 0.83 -0.51 4.01 4.42 1s5aA1 LYS 54 H 0.02 0.59 0.29 -0.55 8.42 8.77 1s5aA1 LYS 54 HA -0.09 0.09 0.31 -0.75 4.32 3.88 1s5aA1 LYS 54 HB2 0.04 0.14 -0.03 -0.04 1.87 1.97 1s5aA1 LYS 54 HB3 0.02 -0.08 0.16 -0.04 1.79 1.85 1s5aA1 LYS 54 HG2 0.01 -0.06 -0.35 -0.04 1.46 1.02 1s5aA1 LYS 54 HG3 0.01 0.08 -0.05 -0.04 1.46 1.45 1s5aA1 LYS 54 HD2 0.01 -0.09 -0.05 -0.04 1.69 1.53 1s5aA1 LYS 54 HD3 -0.00 -0.02 -0.11 -0.04 1.68 1.50 1s5aA1 LYS 54 HE2 0.09 0.23 -0.05 -0.04 2.99 3.22 1s5aA1 LYS 54 HE3 0.07 -0.00 -0.17 -0.04 2.99 2.85 1s5aA1 ALA 55 H 0.03 0.12 -0.07 -0.55 8.40 7.92 1s5aA1 ALA 55 HA 0.10 0.10 0.40 -0.75 4.34 4.18 1s5aA1 ALA 55 HB3 0.05 0.02 0.07 -0.04 1.41 1.50 1s5aA1 ALA 56 H 0.05 0.17 -0.22 -0.55 8.40 7.86 1s5aA1 ALA 56 HA 0.08 0.03 0.42 -0.75 4.34 4.13 1s5aA1 ALA 56 HB3 0.06 0.05 0.03 -0.04 1.41 1.51 1s5aA1 ILE 57 H 0.00 0.51 -0.32 -0.55 8.25 7.89 1s5aA1 ILE 57 HA 0.16 0.02 0.33 -0.75 4.18 3.93 1s5aA1 ILE 57 HB -0.34 0.14 0.04 -0.04 1.89 1.68 1s5aA1 ILE 57 HG12 -0.14 -0.05 -0.16 -0.04 1.49 1.10 1s5aA1 ILE 57 HG13 -0.10 0.09 -0.23 -0.04 1.21 0.93 1s5aA1 ILE 57 HG23 -0.82 -0.01 -0.18 -0.04 0.93 -0.11 1s5aA1 ILE 57 HD13 -0.68 -0.01 -0.37 -0.04 0.88 -0.22 1s5aA1 TYR 58 H 0.16 0.48 -0.24 -0.55 8.29 8.15 1s5aA1 TYR 58 HA 0.13 0.02 0.40 -0.75 4.56 4.35 1s5aA1 TYR 58 HB2 0.04 0.01 0.09 -0.04 3.06 3.16 1s5aA1 TYR 58 HB3 0.03 0.15 0.21 -0.04 2.98 3.33 1s5aA1 TYR 58 HD2 0.06 -0.00 -0.03 -0.04 7.15 7.14 1s5aA1 TYR 58 HE2 0.02 0.03 -0.00 -0.04 6.85 6.85 1s5aA1 ASP 59 H 0.12 0.53 -0.06 -0.55 8.40 8.45 1s5aA1 ASP 59 HA -0.16 -0.01 0.37 -0.75 4.63 4.08 1s5aA1 ASP 59 HB2 0.07 0.07 0.19 -0.04 2.71 3.00 1s5aA1 ASP 59 HB3 0.02 -0.03 0.02 -0.04 2.70 2.67 1s5aA1 TYR 60 H 0.18 0.47 -0.37 -0.55 8.29 8.02 1s5aA1 TYR 60 HA -0.00 0.02 0.43 -0.75 4.56 4.25 1s5aA1 TYR 60 HB2 0.10 -0.06 0.04 -0.04 3.06 3.10 1s5aA1 TYR 60 HB3 0.17 0.11 0.14 -0.04 2.98 3.37 1s5aA1 TYR 60 HD2 0.17 0.00 -0.13 -0.04 7.15 7.16 1s5aA1 TYR 60 HE2 0.01 -0.01 -0.10 -0.04 6.85 6.71 1s5aA1 ILE 61 H 0.12 0.53 -0.06 -0.55 8.25 8.28 1s5aA1 ILE 61 HA -0.21 0.11 0.57 -0.75 4.18 3.90 1s5aA1 ILE 61 HB 0.13 0.06 0.04 -0.04 1.89 2.08 1s5aA1 ILE 61 HG12 -1.74 -0.01 -0.09 -0.04 1.49 -0.38 1s5aA1 ILE 61 HG13 -0.57 -0.04 0.05 -0.04 1.21 0.61 1s5aA1 ILE 61 HG23 -0.12 -0.01 -0.20 -0.04 0.93 0.57 1s5aA1 ILE 61 HD13 -0.12 0.00 -0.07 -0.04 0.88 0.65 1s5aA1 LYS 62 H -0.32 0.61 -0.10 -0.55 8.42 8.05 1s5aA1 LYS 62 HA -0.25 0.02 0.30 -0.75 4.32 3.64 1s5aA1 LYS 62 HB2 -0.37 -0.07 0.06 -0.04 1.87 1.45 1s5aA1 LYS 62 HB3 -0.99 0.14 0.09 -0.04 1.79 0.99 1s5aA1 LYS 62 HG2 -0.27 0.26 0.05 -0.04 1.46 1.46 1s5aA1 LYS 62 HG3 -0.19 -0.02 -0.17 -0.04 1.46 1.04 1s5aA1 LYS 62 HD2 -0.12 -0.03 -0.02 -0.04 1.69 1.48 1s5aA1 LYS 62 HD3 -0.15 -0.04 -0.04 -0.04 1.68 1.41 1s5aA1 LYS 62 HE2 -0.46 -0.01 -0.09 -0.04 2.99 2.39 1s5aA1 LYS 62 HE3 -0.19 0.03 0.05 -0.04 2.99 2.83 1s5aA1 ASP 63 H -0.19 0.24 -0.31 -0.55 8.40 7.60 1s5aA1 ASP 63 HA -0.10 0.17 0.84 -0.75 4.63 4.78 1s5aA1 ASP 63 HB2 -0.14 0.10 0.01 -0.04 2.71 2.64 1s5aA1 ASP 63 HB3 -0.11 -0.05 0.13 -0.04 2.70 2.63 1s5aA1 TYR 64 H -0.08 0.61 -0.29 -0.55 8.29 7.98 1s5aA1 TYR 64 HA -0.21 0.00 0.39 -0.75 4.56 3.99 1s5aA1 TYR 64 HB2 -0.27 0.02 0.17 -0.04 3.06 2.94 1s5aA1 TYR 64 HB3 -0.25 0.10 0.12 -0.04 2.98 2.92 1s5aA1 TYR 64 HD2 -0.16 0.06 -0.16 -0.04 7.15 6.85 1s5aA1 TYR 64 HE2 -0.04 -0.02 -0.12 -0.04 6.85 6.63 1s5aA1 PRO 65 HA -0.03 0.26 0.50 -0.51 4.44 4.66 1s5aA1 PRO 65 HB2 -0.03 0.02 0.01 -0.04 2.28 2.24 1s5aA1 PRO 65 HB3 -0.01 0.03 0.13 -0.04 2.02 2.13 1s5aA1 PRO 65 HG2 -0.05 0.11 0.05 -0.04 2.03 2.11 1s5aA1 PRO 65 HG3 -0.01 -0.00 0.04 -0.04 2.03 2.02 1s5aA1 PRO 65 HD2 -0.05 0.21 -0.10 -0.04 3.68 3.70 1s5aA1 PRO 65 HD3 -0.00 0.18 0.10 -0.04 3.65 3.89 1s5aA1 LYS 66 H -0.09 0.22 -0.55 -0.55 8.42 7.44 1s5aA1 LYS 66 HA -0.06 0.06 0.46 -0.75 4.32 4.03 1s5aA1 LYS 66 HB2 -0.09 0.19 0.10 -0.04 1.87 2.03 1s5aA1 LYS 66 HB3 -0.06 -0.07 0.11 -0.04 1.79 1.72 1s5aA1 LYS 66 HG2 -0.04 -0.02 0.03 -0.04 1.46 1.38 1s5aA1 LYS 66 HG3 -0.06 0.03 0.04 -0.04 1.46 1.43 1s5aA1 LYS 66 HD2 -0.06 -0.01 0.05 -0.04 1.69 1.63 1s5aA1 LYS 66 HD3 -0.05 -0.04 0.03 -0.04 1.68 1.58 1s5aA1 LYS 66 HE2 -0.04 -0.05 0.00 -0.04 2.99 2.86 1s5aA1 LYS 66 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 1s5aA1 GLN 67 H -0.20 0.47 -0.30 -0.55 8.47 7.89 1s5aA1 GLN 67 HA -0.14 0.09 1.04 -0.75 4.36 4.59 1s5aA1 GLN 67 HB2 -0.26 0.13 0.16 -0.04 2.15 2.14 1s5aA1 GLN 67 HB3 -0.00 -0.14 0.05 -0.04 2.02 1.89 1s5aA1 GLN 67 HG2 -0.06 -0.03 -0.05 -0.04 2.40 2.22 1s5aA1 GLN 67 HG3 -0.12 0.15 -0.14 -0.04 2.39 2.24 1s5aA1 GLN 67 HE21 -0.18 0.51 -0.02 -0.04 6.97 7.23 1s5aA1 GLN 67 HE22 -0.17 0.11 -0.16 -0.04 7.69 7.43 1s5aA1 ILE 68 H -0.42 0.67 0.24 -0.55 8.25 8.20 1s5aA1 ILE 68 HA -0.42 0.10 1.06 -0.75 4.18 4.17 1s5aA1 ILE 68 HB -0.96 0.04 0.03 -0.04 1.89 0.96 1s5aA1 ILE 68 HG12 -0.65 0.01 -0.14 -0.04 1.49 0.67 1s5aA1 ILE 68 HG13 -0.50 -0.07 -0.26 -0.04 1.21 0.35 1s5aA1 ILE 68 HG23 -0.36 -0.02 -0.31 -0.04 0.93 0.21 1s5aA1 ILE 68 HD13 -0.78 -0.01 -0.11 -0.04 0.88 -0.06 1s5aA1 HIS 69 H -0.36 0.71 0.29 -0.55 8.41 8.50 1s5aA1 HIS 69 HA -0.17 0.22 0.94 -0.75 4.63 4.87 1s5aA1 HIS 69 HB2 -0.32 0.04 0.01 -0.04 3.26 2.95 1s5aA1 HIS 69 HB3 -1.06 -0.06 0.16 -0.04 3.20 2.19 1s5aA1 HIS 69 HD2 -0.04 0.02 0.01 -0.04 6.97 6.91 1s5aA1 HIS 69 HE1 0.02 -0.06 -0.13 -0.04 7.75 7.54 1s5aA1 LEU 70 H -0.35 0.26 0.11 -0.55 8.37 7.84 1s5aA1 LEU 70 HA -0.14 0.07 0.82 -0.75 4.35 4.35 1s5aA1 LEU 70 HB2 -0.20 0.07 0.12 -0.04 1.64 1.60 1s5aA1 LEU 70 HB3 -0.37 0.01 -0.01 -0.04 1.64 1.23 1s5aA1 LEU 70 HG 0.13 -0.01 -0.18 -0.04 1.64 1.54 1s5aA1 LEU 70 HD13 0.08 0.01 -0.10 -0.04 0.93 0.87 1s5aA1 LEU 70 HD23 0.17 -0.01 -0.13 -0.04 0.89 0.87 1s5aA1 SER 71 H -0.09 0.71 0.59 -0.55 8.46 9.12 1s5aA1 SER 71 HA -0.05 0.19 0.84 -0.75 4.49 4.72 1s5aA1 SER 71 HB2 0.21 -0.04 -0.00 -0.04 3.95 4.08 1s5aA1 SER 71 HB3 0.06 -0.01 -0.05 -0.04 3.93 3.88 1s5aA1 SER 72 H -0.13 0.31 0.35 -0.55 8.46 8.45 1s5aA1 SER 72 HA -0.04 0.18 0.59 -0.75 4.49 4.47 1s5aA1 SER 72 HB2 0.05 0.04 0.11 -0.04 3.95 4.11 1s5aA1 SER 72 HB3 0.02 0.11 -0.21 -0.04 3.93 3.81 1s5aA1 PHE 73 H 0.17 0.28 0.22 -0.55 8.34 8.46 1s5aA1 PHE 73 HA 0.18 0.24 1.09 -0.75 4.62 5.37 1s5aA1 PHE 73 HB2 0.04 -0.01 0.06 -0.04 3.15 3.19 1s5aA1 PHE 73 HB3 0.08 0.14 0.05 -0.04 3.06 3.29 1s5aA1 PHE 73 HD2 0.23 0.04 -0.14 -0.04 7.28 7.36 1s5aA1 PHE 73 HE2 0.18 0.03 -0.17 -0.04 7.38 7.38 1s5aA1 PHE 73 HZ 0.12 -0.02 -0.14 -0.04 7.32 7.24 1s5aA1 THR 74 H 0.37 0.44 0.31 -0.55 8.28 8.85 1s5aA1 THR 74 HA 0.14 0.06 0.62 -0.75 4.39 4.46 1s5aA1 THR 74 HB 0.13 0.01 0.16 -0.04 4.32 4.59 1s5aA1 THR 74 HG23 0.15 0.02 0.00 -0.04 1.22 1.35 1s5aA1 ALA 75 H 0.09 0.05 0.17 -0.55 8.40 8.16 1s5aA1 ALA 75 HA 0.03 0.14 0.53 -0.75 4.34 4.29 1s5aA1 ALA 75 HB3 0.03 -0.01 0.11 -0.04 1.41 1.50 1s5aA1 PRO 76 HA 0.17 0.27 0.61 -0.51 4.44 4.97 1s5aA1 PRO 76 HB2 0.02 -0.05 -0.12 -0.04 2.28 2.09 1s5aA1 PRO 76 HB3 -0.10 0.03 -0.04 -0.04 2.02 1.87 1s5aA1 PRO 76 HG2 -0.07 -0.05 -0.00 -0.04 2.03 1.87 1s5aA1 PRO 76 HG3 -0.17 0.05 -0.02 -0.04 2.03 1.86 1s5aA1 PRO 76 HD2 -0.04 0.02 0.22 -0.04 3.68 3.83 1s5aA1 PRO 76 HD3 -0.10 0.25 0.20 -0.04 3.65 3.96 1s5aA1 THR 77 H 0.10 0.57 0.41 -0.55 8.28 8.81 1s5aA1 THR 77 HA -0.06 0.13 0.86 -0.75 4.39 4.56 1s5aA1 THR 77 HB 0.02 -0.06 0.23 -0.04 4.32 4.46 1s5aA1 THR 77 HG23 -0.25 -0.00 -0.03 -0.04 1.22 0.89 1s5aA1 VAL 78 H -0.16 0.18 0.15 -0.55 8.24 7.87 1s5aA1 VAL 78 HA -0.08 0.42 1.32 -0.75 4.13 5.03 1s5aA1 VAL 78 HB 0.09 -0.02 0.01 -0.04 2.12 2.16 1s5aA1 VAL 78 HG13 -0.04 0.01 -0.25 -0.04 0.97 0.65 1s5aA1 VAL 78 HG23 0.09 -0.01 -0.07 -0.04 0.95 0.91 1s5aA1 TYR 79 H 0.14 0.57 0.40 -0.55 8.29 8.85 1s5aA1 TYR 79 HA -0.01 0.13 0.88 -0.75 4.56 4.81 1s5aA1 TYR 79 HB2 -0.01 -0.08 0.14 -0.04 3.06 3.07 1s5aA1 TYR 79 HB3 -0.03 0.01 0.02 -0.04 2.98 2.94 1s5aA1 TYR 79 HD2 -0.00 0.06 -0.04 -0.04 7.15 7.12 1s5aA1 TYR 79 HE2 0.01 0.00 -0.10 -0.04 6.85 6.72 1s5aA1 ARG 80 H -0.09 0.20 0.14 -0.55 8.46 8.16 1s5aA1 ARG 80 HA -0.02 0.16 0.91 -0.75 4.34 4.64 1s5aA1 ARG 80 HB2 -1.38 -0.01 0.03 -0.04 1.90 0.51 1s5aA1 ARG 80 HB3 -0.48 -0.01 0.16 -0.04 1.80 1.43 1s5aA1 ARG 80 HG2 -0.27 0.09 -0.29 -0.04 1.67 1.17 1s5aA1 ARG 80 HG3 -0.34 -0.01 0.02 -0.04 1.67 1.30 1s5aA1 ARG 80 HD2 -1.73 -0.02 -0.02 -0.04 3.22 1.41 1s5aA1 ARG 80 HD3 -0.51 0.01 -0.02 -0.04 3.22 2.65 1s5aA1 SER 81 H 0.00 0.58 0.35 -0.55 8.46 8.84 1s5aA1 SER 81 HA -0.02 -0.02 0.53 -0.75 4.49 4.23 1s5aA1 SER 81 HB2 -0.01 0.01 0.08 -0.04 3.95 3.99 1s5aA1 SER 81 HB3 -0.01 0.17 0.33 -0.04 3.93 4.39 1s5aA1 ALA 82 H -0.04 0.12 0.25 -0.55 8.40 8.18 1s5aA1 ALA 82 HA -0.06 0.12 0.46 -0.75 4.34 4.11 1s5aA1 ALA 82 HB3 -0.04 0.00 0.13 -0.04 1.41 1.46 1s5aA1 ASP 83 H -0.03 -0.01 -0.05 -0.55 8.40 7.77 1s5aA1 ASP 83 HA -0.02 0.26 0.85 -0.75 4.63 4.96 1s5aA1 ASP 83 HB2 -0.02 -0.02 0.02 -0.04 2.71 2.65 1s5aA1 ASP 83 HB3 -0.02 0.03 0.11 -0.04 2.70 2.79 1s5aA1 SER 84 H -0.02 0.22 -0.13 -0.55 8.46 7.98 1s5aA1 SER 84 HA -0.01 0.18 0.68 -0.75 4.49 4.59 1s5aA1 SER 84 HB2 -0.01 -0.00 0.03 -0.04 3.95 3.93 1s5aA1 SER 84 HB3 -0.01 0.06 -0.20 -0.04 3.93 3.74 1s5aA1 ASN 85 H -0.01 0.18 0.09 -0.55 8.53 8.25 1s5aA1 ASN 85 HA 0.01 0.11 0.59 -0.75 4.76 4.71 1s5aA1 ASN 85 HB2 -0.02 0.01 0.30 -0.04 2.88 3.13 1s5aA1 ASN 85 HB3 -0.01 0.08 0.28 -0.04 2.79 3.09 1s5aA1 ASN 85 HD21 -0.01 -0.00 0.05 -0.04 7.03 7.04 1s5aA1 ASN 85 HD22 -0.01 0.04 0.12 -0.04 7.74 7.84 1s5aA1 THR 86 H 0.00 0.56 -0.01 -0.55 8.28 8.29 1s5aA1 THR 86 HA -0.03 0.39 1.09 -0.75 4.39 5.08 1s5aA1 THR 86 HB -0.01 -0.08 -0.04 -0.04 4.32 4.15 1s5aA1 THR 86 HG23 -0.03 0.01 -0.24 -0.04 1.22 0.92 1s5aA1 VAL 87 H -0.05 0.72 0.41 -0.55 8.24 8.78 1s5aA1 VAL 87 HA 0.10 0.26 1.12 -0.75 4.13 4.86 1s5aA1 VAL 87 HB -0.06 0.01 0.07 -0.04 2.12 2.09 1s5aA1 VAL 87 HG13 0.08 0.01 -0.15 -0.04 0.97 0.88 1s5aA1 VAL 87 HG23 0.13 -0.02 -0.12 -0.04 0.95 0.90 1s5aA1 ILE 88 H 0.13 0.51 0.39 -0.55 8.25 8.73 1s5aA1 ILE 88 HA 0.02 0.39 1.17 -0.75 4.18 5.01 1s5aA1 ILE 88 HB 0.19 -0.07 0.18 -0.04 1.89 2.14 1s5aA1 ILE 88 HG12 -0.04 -0.00 -0.04 -0.04 1.49 1.36 1s5aA1 ILE 88 HG13 -0.01 0.03 -0.04 -0.04 1.21 1.15 1s5aA1 ILE 88 HG23 0.02 0.02 -0.08 -0.04 0.93 0.84 1s5aA1 ILE 88 HD13 0.02 -0.05 -0.21 -0.04 0.88 0.59 1s5aA1 ALA 89 H 0.07 0.57 0.39 -0.55 8.40 8.89 1s5aA1 ALA 89 HA 0.14 0.37 1.23 -0.75 4.34 5.34 1s5aA1 ALA 89 HB3 0.14 -0.01 -0.08 -0.04 1.41 1.42 1s5aA1 GLU 90 H 0.19 0.63 0.40 -0.55 8.60 9.27 1s5aA1 GLU 90 HA 0.06 0.36 1.10 -0.75 4.29 5.07 1s5aA1 GLU 90 HB2 0.17 -0.04 0.23 -0.04 2.09 2.41 1s5aA1 GLU 90 HB3 0.12 0.02 0.07 -0.04 1.99 2.15 1s5aA1 GLU 90 HG2 0.08 0.06 0.08 -0.04 2.34 2.52 1s5aA1 GLU 90 HG3 0.22 -0.07 -0.16 -0.04 2.34 2.29 1s5aA1 PHE 91 H -0.15 0.56 0.33 -0.55 8.34 8.52 1s5aA1 PHE 91 HA 0.14 0.10 0.52 -0.75 4.62 4.63 1s5aA1 PHE 91 HB2 0.15 0.09 0.01 -0.04 3.15 3.36 1s5aA1 PHE 91 HB3 0.06 0.05 -0.17 -0.04 3.06 2.96 1s5aA1 PHE 91 HD2 0.14 -0.03 -0.45 -0.04 7.28 6.91 1s5aA1 PHE 91 HE2 -0.25 -0.01 -0.18 -0.04 7.38 6.89 1s5aA1 PHE 91 HZ -0.07 0.00 -0.15 -0.04 7.32 7.06 1s5aA1 GLN 92 H 0.40 0.16 0.23 -0.55 8.47 8.71 1s5aA1 GLN 92 HA 0.29 0.26 1.11 -0.75 4.36 5.27 1s5aA1 GLN 92 HB2 0.17 -0.08 0.06 -0.04 2.15 2.27 1s5aA1 GLN 92 HB3 0.12 0.14 0.11 -0.04 2.02 2.34 1s5aA1 GLN 92 HG2 0.07 0.01 0.03 -0.04 2.40 2.47 1s5aA1 GLN 92 HG3 0.13 -0.12 -0.31 -0.04 2.39 2.05 1s5aA1 GLN 92 HE21 0.04 -0.02 -0.05 -0.04 6.97 6.89 1s5aA1 GLN 92 HE22 0.03 -0.00 -0.08 -0.04 7.69 7.60 1s5aA1 CYS 93 H 0.22 0.44 0.34 -0.55 8.50 8.96 1s5aA1 CYS 93 HA 0.17 0.32 1.18 -0.75 4.58 5.50 1s5aA1 CYS 93 HB2 -0.19 0.13 0.19 -0.04 2.97 3.06 1s5aA1 CYS 93 HB3 0.56 -0.05 -0.06 -0.04 2.97 3.39 1s5aA1 ASP 94 H -0.04 0.54 0.43 -0.55 8.40 8.78 1s5aA1 ASP 94 HA 0.03 0.15 0.88 -0.75 4.63 4.93 1s5aA1 ASP 94 HB2 0.04 -0.01 -0.08 -0.04 2.71 2.62 1s5aA1 ASP 94 HB3 0.03 -0.04 0.05 -0.04 2.70 2.69 1s5aA1 GLY 95 H 0.08 0.26 0.25 -0.55 8.43 8.47 1s5aA1 GLY 95 HA2 0.16 0.00 0.41 -0.51 4.01 4.07 1s5aA1 GLY 95 HA3 0.05 0.27 0.78 -0.51 4.01 4.60 1s5aA1 HIS 96 H -0.19 0.64 0.36 -0.55 8.41 8.68 1s5aA1 HIS 96 HA 0.03 0.07 0.62 -0.75 4.63 4.60 1s5aA1 HIS 96 HB2 -0.05 0.16 -0.30 -0.04 3.26 3.03 1s5aA1 HIS 96 HB3 0.00 -0.02 -0.31 -0.04 3.20 2.83 1s5aA1 HIS 96 HD2 0.03 -0.06 -0.15 -0.04 6.97 6.73 1s5aA1 HIS 96 HE1 -0.12 0.01 -0.13 -0.04 7.75 7.47 1s5aA1 VAL 97 H -0.06 0.63 0.13 -0.55 8.24 8.40 1s5aA1 VAL 97 HA -0.46 0.15 0.82 -0.75 4.13 3.88 1s5aA1 VAL 97 HB -0.37 0.05 0.16 -0.04 2.12 1.92 1s5aA1 VAL 97 HG13 -1.05 -0.05 -0.04 -0.04 0.97 -0.21 1s5aA1 VAL 97 HG23 -0.68 -0.01 -0.19 -0.04 0.95 0.03 1s5aA1 ILE 98 H -0.27 0.82 0.28 -0.55 8.25 8.53 1s5aA1 ILE 98 HA 0.05 0.07 0.35 -0.75 4.18 3.89 1s5aA1 ILE 98 HB -0.12 0.10 0.08 -0.04 1.89 1.91 1s5aA1 ILE 98 HG12 -0.02 -0.05 -0.13 -0.04 1.49 1.25 1s5aA1 ILE 98 HG13 -0.19 -0.06 -0.27 -0.04 1.21 0.65 1s5aA1 ILE 98 HG23 -0.04 -0.01 -0.11 -0.04 0.93 0.74 1s5aA1 ILE 98 HD13 -0.08 -0.02 -0.38 -0.04 0.88 0.36 1s5aA1 GLU 99 H -0.19 0.14 0.05 -0.55 8.60 8.06 1s5aA1 GLU 99 HA -0.07 0.09 0.39 -0.75 4.29 3.95 1s5aA1 GLU 99 HB2 -0.07 0.02 0.14 -0.04 2.09 2.14 1s5aA1 GLU 99 HB3 -0.12 -0.02 0.09 -0.04 1.99 1.90 1s5aA1 GLU 99 HG2 -0.04 0.03 -0.13 -0.04 2.34 2.16 1s5aA1 GLU 99 HG3 -0.03 -0.01 0.06 -0.04 2.34 2.32 1s5aA1 THR 100 H -0.19 0.03 -0.24 -0.55 8.28 7.33 1s5aA1 THR 100 HA -0.07 0.20 0.81 -0.75 4.39 4.58 1s5aA1 THR 100 HB -0.07 -0.02 0.07 -0.04 4.32 4.26 1s5aA1 THR 100 HG23 -0.09 -0.03 -0.20 -0.04 1.22 0.85 1s5aA1 GLY 101 H -0.07 0.41 -0.12 -0.55 8.43 8.10 1s5aA1 GLY 101 HA2 -0.06 0.05 0.31 -0.51 4.01 3.80 1s5aA1 GLY 101 HA3 -0.09 0.03 0.41 -0.51 4.01 3.85 1s5aA1 LEU 102 H -0.07 0.01 -0.44 -0.55 8.37 7.32 1s5aA1 LEU 102 HA -0.02 0.11 0.54 -0.75 4.35 4.22 1s5aA1 LEU 102 HB2 -0.06 0.08 0.17 -0.04 1.64 1.79 1s5aA1 LEU 102 HB3 -0.01 0.02 0.08 -0.04 1.64 1.69 1s5aA1 LEU 102 HG -0.05 0.07 -0.05 -0.04 1.64 1.57 1s5aA1 LEU 102 HD13 -0.02 0.01 0.04 -0.04 0.93 0.92 1s5aA1 LEU 102 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 1s5aA1 PRO 103 HA 0.10 0.20 0.58 -0.51 4.44 4.81 1s5aA1 PRO 103 HB2 0.03 -0.05 0.06 -0.04 2.28 2.28 1s5aA1 PRO 103 HB3 0.04 0.01 0.13 -0.04 2.02 2.16 1s5aA1 PRO 103 HG2 0.01 -0.01 0.11 -0.04 2.03 2.10 1s5aA1 PRO 103 HG3 0.01 0.08 0.14 -0.04 2.03 2.22 1s5aA1 PRO 103 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 1s5aA1 PRO 103 HD3 -0.01 0.17 0.29 -0.04 3.65 4.06 1s5aA1 TYR 104 H 0.14 0.71 0.09 -0.55 8.29 8.68 1s5aA1 TYR 104 HA -0.03 0.16 0.75 -0.75 4.56 4.69 1s5aA1 TYR 104 HB2 -0.10 0.04 -0.28 -0.04 3.06 2.68 1s5aA1 TYR 104 HB3 -0.05 -0.04 -0.24 -0.04 2.98 2.61 1s5aA1 TYR 104 HD2 -0.02 0.07 -0.17 -0.04 7.15 6.98 1s5aA1 TYR 104 HE2 0.06 -0.02 -0.22 -0.04 6.85 6.63 1s5aA1 ARG 105 H -0.15 0.23 -0.10 -0.55 8.46 7.88 1s5aA1 ARG 105 HA -0.10 0.41 0.92 -0.75 4.34 4.81 1s5aA1 ARG 105 HB2 -0.05 -0.04 0.18 -0.04 1.90 1.95 1s5aA1 ARG 105 HB3 -0.03 0.05 0.12 -0.04 1.80 1.89 1s5aA1 ARG 105 HG2 0.00 0.04 0.02 -0.04 1.67 1.69 1s5aA1 ARG 105 HG3 -0.00 -0.09 -0.17 -0.04 1.67 1.37 1s5aA1 ARG 105 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 1s5aA1 ARG 105 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 1s5aA1 GLN 106 H -0.31 0.24 -0.02 -0.55 8.47 7.84 1s5aA1 GLN 106 HA -0.31 0.10 0.75 -0.75 4.36 4.14 1s5aA1 GLN 106 HB2 -1.08 0.01 -0.13 -0.04 2.15 0.91 1s5aA1 GLN 106 HB3 -0.38 0.03 -0.03 -0.04 2.02 1.59 1s5aA1 GLN 106 HG2 -0.47 0.05 -0.12 -0.04 2.40 1.82 1s5aA1 GLN 106 HG3 -1.06 0.06 -0.26 -0.04 2.39 1.08 1s5aA1 GLN 106 HE21 0.07 0.33 0.06 -0.04 6.97 7.39 1s5aA1 GLN 106 HE22 0.00 0.05 -0.11 -0.04 7.69 7.59 1s5aA1 SER 107 H -0.20 0.12 0.23 -0.55 8.46 8.06 1s5aA1 SER 107 HA -0.04 0.23 1.05 -0.75 4.49 4.97 1s5aA1 SER 107 HB2 -0.02 -0.08 0.17 -0.04 3.95 3.97 1s5aA1 SER 107 HB3 0.00 0.05 0.02 -0.04 3.93 3.97 1s5aA1 TYR 108 H -0.02 0.81 0.40 -0.55 8.29 8.92 1s5aA1 TYR 108 HA 0.07 0.31 1.11 -0.75 4.56 5.29 1s5aA1 TYR 108 HB2 -1.34 -0.04 0.03 -0.04 3.06 1.66 1s5aA1 TYR 108 HB3 -0.24 0.03 -0.02 -0.04 2.98 2.70 1s5aA1 TYR 108 HD2 0.26 0.10 -0.20 -0.04 7.15 7.27 1s5aA1 TYR 108 HE2 0.49 -0.00 -0.17 -0.04 6.85 7.12 1s5aA1 ILE 109 H 0.15 0.57 0.27 -0.55 8.25 8.70 1s5aA1 ILE 109 HA 0.02 0.33 0.87 -0.75 4.18 4.64 1s5aA1 ILE 109 HB -0.02 0.01 0.06 -0.04 1.89 1.91 1s5aA1 ILE 109 HG12 -0.07 -0.04 -0.20 -0.04 1.49 1.14 1s5aA1 ILE 109 HG13 0.02 0.10 -0.00 -0.04 1.21 1.29 1s5aA1 ILE 109 HG23 -0.15 -0.02 0.04 -0.04 0.93 0.76 1s5aA1 ILE 109 HD13 -0.12 -0.02 -0.06 -0.04 0.88 0.64 1s5aA1 SER 110 H 0.08 0.68 0.38 -0.55 8.46 9.06 1s5aA1 SER 110 HA 0.11 0.33 1.17 -0.75 4.49 5.35 1s5aA1 SER 110 HB2 -0.03 -0.07 0.08 -0.04 3.95 3.90 1s5aA1 SER 110 HB3 -0.51 0.01 -0.02 -0.04 3.93 3.37 1s5aA1 VAL 111 H -0.09 0.55 0.37 -0.55 8.24 8.51 1s5aA1 VAL 111 HA -0.08 0.19 1.02 -0.75 4.13 4.51 1s5aA1 VAL 111 HB -0.01 -0.06 0.25 -0.04 2.12 2.26 1s5aA1 VAL 111 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.78 1s5aA1 VAL 111 HG23 0.04 0.01 -0.08 -0.04 0.95 0.88 1s5aA1 ILE 112 H -0.17 0.87 0.36 -0.55 8.25 8.76 1s5aA1 ILE 112 HA -0.31 0.26 1.25 -0.75 4.18 4.62 1s5aA1 ILE 112 HB -0.26 -0.05 0.14 -0.04 1.89 1.68 1s5aA1 ILE 112 HG12 -1.46 0.02 -0.19 -0.04 1.49 -0.18 1s5aA1 ILE 112 HG13 -0.51 -0.09 -0.36 -0.04 1.21 0.21 1s5aA1 ILE 112 HG23 -0.33 0.01 -0.12 -0.04 0.93 0.45 1s5aA1 ILE 112 HD13 -0.40 0.01 -0.11 -0.04 0.88 0.34 1s5aA1 GLU 113 H -0.12 0.78 0.47 -0.55 8.60 9.18 1s5aA1 GLU 113 HA -0.07 0.32 1.08 -0.75 4.29 4.86 1s5aA1 GLU 113 HB2 -0.04 -0.02 0.07 -0.04 2.09 2.05 1s5aA1 GLU 113 HB3 -0.04 -0.13 0.23 -0.04 1.99 2.01 1s5aA1 GLU 113 HG2 -0.03 0.06 -0.02 -0.04 2.34 2.31 1s5aA1 GLU 113 HG3 -0.03 0.01 0.02 -0.04 2.34 2.30 1s5aA1 THR 114 H -0.06 0.48 0.32 -0.55 8.28 8.47 1s5aA1 THR 114 HA -0.09 0.25 0.98 -0.75 4.39 4.77 1s5aA1 THR 114 HB -0.11 -0.04 -0.39 -0.04 4.32 3.74 1s5aA1 THR 114 HG23 -0.17 0.01 -0.42 -0.04 1.22 0.59 1s5aA1 ARG 115 H -0.06 0.67 0.12 -0.55 8.46 8.64 1s5aA1 ARG 115 HA -0.03 0.07 0.68 -0.75 4.34 4.31 1s5aA1 ARG 115 HB2 -0.02 0.04 -0.03 -0.04 1.90 1.84 1s5aA1 ARG 115 HB3 -0.02 0.02 0.10 -0.04 1.80 1.86 1s5aA1 ARG 115 HG2 -0.02 0.01 -0.07 -0.04 1.67 1.55 1s5aA1 ARG 115 HG3 -0.02 -0.04 0.14 -0.04 1.67 1.72 1s5aA1 ARG 115 HD2 -0.01 0.01 0.02 -0.04 3.22 3.19 1s5aA1 ARG 115 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 1s5aA1 ASP 116 H -0.03 0.14 0.09 -0.55 8.40 8.06 1s5aA1 ASP 116 HA -0.03 0.04 0.30 -0.75 4.63 4.18 1s5aA1 ASP 116 HB2 -0.02 -0.04 -0.10 -0.04 2.71 2.51 1s5aA1 ASP 116 HB3 -0.03 0.23 0.08 -0.04 2.70 2.94 1s5aA1 GLY 117 H -0.06 -0.02 -0.36 -0.55 8.43 7.45 1s5aA1 GLY 117 HA2 -0.10 -0.03 0.01 -0.51 4.01 3.37 1s5aA1 GLY 117 HA3 -0.08 0.19 0.46 -0.51 4.01 4.07 1s5aA1 ARG 118 H -0.07 0.29 -0.66 -0.55 8.46 7.47 1s5aA1 ARG 118 HA -0.13 0.32 0.53 -0.75 4.34 4.30 1s5aA1 ARG 118 HB2 -0.04 0.00 0.07 -0.04 1.90 1.89 1s5aA1 ARG 118 HB3 -0.04 -0.02 -0.14 -0.04 1.80 1.56 1s5aA1 ARG 118 HG2 -0.04 0.13 -0.08 -0.04 1.67 1.63 1s5aA1 ARG 118 HG3 -0.04 0.05 -0.02 -0.04 1.67 1.62 1s5aA1 ARG 118 HD2 -0.01 -0.08 -0.01 -0.04 3.22 3.08 1s5aA1 ARG 118 HD3 -0.01 -0.02 -0.09 -0.04 3.22 3.06 1s5aA1 ILE 119 H -0.29 0.70 0.36 -0.55 8.25 8.47 1s5aA1 ILE 119 HA -0.24 0.12 0.56 -0.75 4.18 3.87 1s5aA1 ILE 119 HB -0.92 -0.08 0.09 -0.04 1.89 0.94 1s5aA1 ILE 119 HG12 -0.48 -0.03 -0.05 -0.04 1.49 0.89 1s5aA1 ILE 119 HG13 -0.55 0.22 0.10 -0.04 1.21 0.94 1s5aA1 ILE 119 HG23 -0.69 -0.01 -0.20 -0.04 0.93 -0.02 1s5aA1 ILE 119 HD13 -1.30 -0.00 -0.12 -0.04 0.88 -0.59 1s5aA1 VAL 120 H -0.08 0.65 0.45 -0.55 8.24 8.71 1s5aA1 VAL 120 HA 0.06 0.09 1.01 -0.75 4.13 4.53 1s5aA1 VAL 120 HB 0.02 -0.03 0.03 -0.04 2.12 2.10 1s5aA1 VAL 120 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.81 1s5aA1 VAL 120 HG23 -0.02 0.04 -0.20 -0.04 0.95 0.73 1s5aA1 ARG 121 H -0.02 0.39 0.33 -0.55 8.46 8.61 1s5aA1 ARG 121 HA 0.16 0.30 0.81 -0.75 4.34 4.86 1s5aA1 ARG 121 HB2 0.04 0.04 -0.07 -0.04 1.90 1.87 1s5aA1 ARG 121 HB3 0.01 -0.09 0.10 -0.04 1.80 1.77 1s5aA1 ARG 121 HG2 0.04 -0.01 -0.17 -0.04 1.67 1.49 1s5aA1 ARG 121 HG3 0.07 0.06 0.06 -0.04 1.67 1.82 1s5aA1 ARG 121 HD2 0.00 -0.05 -0.05 -0.04 3.22 3.08 1s5aA1 ARG 121 HD3 0.01 -0.00 -0.06 -0.04 3.22 3.12 1s5aA1 TYR 122 H 0.31 0.61 0.33 -0.55 8.29 8.99 1s5aA1 TYR 122 HA -0.02 0.22 1.03 -0.75 4.56 5.04 1s5aA1 TYR 122 HB2 -0.23 -0.02 -0.12 -0.04 3.06 2.65 1s5aA1 TYR 122 HB3 0.44 -0.02 0.19 -0.04 2.98 3.55 1s5aA1 TYR 122 HD2 -0.17 -0.03 -0.36 -0.04 7.15 6.55 1s5aA1 TYR 122 HE2 -0.41 0.01 -0.13 -0.04 6.85 6.28 1s5aA1 ARG 123 H -0.06 0.67 0.34 -0.55 8.46 8.86 1s5aA1 ARG 123 HA -0.07 0.14 0.97 -0.75 4.34 4.63 1s5aA1 ARG 123 HB2 -0.01 -0.09 0.28 -0.04 1.90 2.04 1s5aA1 ARG 123 HB3 -0.22 0.03 0.05 -0.04 1.80 1.62 1s5aA1 ARG 123 HG2 -0.02 -0.04 -0.15 -0.04 1.67 1.42 1s5aA1 ARG 123 HG3 -0.02 0.01 0.04 -0.04 1.67 1.66 1s5aA1 ARG 123 HD2 -0.11 0.02 -0.02 -0.04 3.22 3.07 1s5aA1 ARG 123 HD3 -0.04 -0.01 -0.04 -0.04 3.22 3.09 1s5aA1 ASP 124 H -0.18 0.93 0.34 -0.55 8.40 8.95 1s5aA1 ASP 124 HA 0.33 0.09 0.80 -0.75 4.63 5.09 1s5aA1 ASP 124 HB2 0.52 -0.04 -0.05 -0.04 2.71 3.11 1s5aA1 ASP 124 HB3 -0.03 0.07 0.21 -0.04 2.70 2.92 1s5aA1 TYR 125 H 0.20 0.53 0.36 -0.55 8.29 8.83 1s5aA1 TYR 125 HA -0.54 0.00 0.78 -0.75 4.56 4.05 1s5aA1 TYR 125 HB2 -0.11 0.17 0.33 -0.04 3.06 3.40 1s5aA1 TYR 125 HB3 -0.28 -0.02 0.04 -0.04 2.98 2.68 1s5aA1 TYR 125 HD2 -0.83 0.12 0.04 -0.04 7.15 6.44 1s5aA1 TYR 125 HE2 -0.22 -0.01 -0.03 -0.04 6.85 6.54 1s5aA1 TRP 126 H -0.19 0.28 0.26 -0.55 7.97 7.78 1s5aA1 TRP 126 HA 0.05 0.32 0.72 -0.75 4.62 4.95 1s5aA1 TRP 126 HB2 0.11 -0.03 -0.11 -0.04 3.23 3.16 1s5aA1 TRP 126 HB3 0.04 0.05 -0.03 -0.04 3.23 3.25 1s5aA1 TRP 126 HD1 0.66 0.01 -0.28 -0.04 7.22 7.57 1s5aA1 TRP 126 HE1 0.53 0.02 -0.11 -0.04 10.20 10.60 1s5aA1 TRP 126 HE3 0.30 -0.08 -0.47 -0.04 7.59 7.30 1s5aA1 TRP 126 HZ2 -0.14 0.06 -0.07 -0.04 7.44 7.25 1s5aA1 TRP 126 HZ3 0.41 0.08 -0.15 -0.04 7.13 7.43 1s5aA1 TRP 126 HH2 0.21 0.05 -0.05 -0.04 7.19 7.36 1s5aA1 ASN 127 H 0.23 0.17 0.18 -0.55 8.53 8.57 1s5aA1 ASN 127 HA 0.34 0.19 0.66 -0.75 4.76 5.20 1s5aA1 ASN 127 HB2 0.13 0.11 0.17 -0.04 2.88 3.25 1s5aA1 ASN 127 HB3 0.09 -0.04 0.28 -0.04 2.79 3.08 1s5aA1 ASN 127 HD21 0.05 0.03 0.01 -0.04 7.03 7.09 1s5aA1 ASN 127 HD22 0.05 0.07 0.06 -0.04 7.74 7.88 1s5aA1 PRO 128 HA 0.53 0.07 0.45 -0.51 4.44 4.97 1s5aA1 PRO 128 HB2 0.36 0.02 0.07 -0.04 2.28 2.69 1s5aA1 PRO 128 HB3 0.64 0.27 0.16 -0.04 2.02 3.05 1s5aA1 PRO 128 HG2 0.17 -0.08 0.11 -0.04 2.03 2.19 1s5aA1 PRO 128 HG3 0.17 0.16 0.15 -0.04 2.03 2.46 1s5aA1 PRO 128 HD2 0.23 -0.00 0.34 -0.04 3.68 4.20 1s5aA1 PRO 128 HD3 0.50 0.37 0.39 -0.04 3.65 4.88 1s5aA1 LEU 129 H 0.17 0.14 -0.15 -0.55 8.37 7.98 1s5aA1 LEU 129 HA 0.13 0.14 0.52 -0.75 4.35 4.38 1s5aA1 LEU 129 HB2 0.08 0.03 0.09 -0.04 1.64 1.80 1s5aA1 LEU 129 HB3 0.08 -0.01 0.03 -0.04 1.64 1.69 1s5aA1 LEU 129 HG 0.06 0.03 0.05 -0.04 1.64 1.74 1s5aA1 LEU 129 HD13 0.04 0.01 -0.00 -0.04 0.93 0.93 1s5aA1 LEU 129 HD23 0.05 -0.01 -0.13 -0.04 0.89 0.76 1s5aA1 VAL 130 H 0.12 0.15 -0.27 -0.55 8.24 7.69 1s5aA1 VAL 130 HA 0.05 0.09 0.47 -0.75 4.13 3.98 1s5aA1 VAL 130 HB 0.02 0.18 0.15 -0.04 2.12 2.43 1s5aA1 VAL 130 HG13 -0.17 0.01 -0.25 -0.04 0.97 0.51 1s5aA1 VAL 130 HG23 -0.01 -0.01 0.07 -0.04 0.95 0.96 1s5aA1 VAL 131 H 0.12 0.23 -0.21 -0.55 8.24 7.83 1s5aA1 VAL 131 HA 0.20 0.05 0.33 -0.75 4.13 3.96 1s5aA1 VAL 131 HB -0.17 0.16 0.14 -0.04 2.12 2.21 1s5aA1 VAL 131 HG13 -1.32 0.01 -0.09 -0.04 0.97 -0.46 1s5aA1 VAL 131 HG23 -0.29 0.04 -0.05 -0.04 0.95 0.61 1s5aA1 LYS 132 H 0.15 0.59 -0.06 -0.55 8.42 8.55 1s5aA1 LYS 132 HA 0.15 0.34 0.32 -0.75 4.32 4.37 1s5aA1 LYS 132 HB2 0.22 0.08 0.14 -0.04 1.87 2.27 1s5aA1 LYS 132 HB3 0.13 -0.05 0.15 -0.04 1.79 1.97 1s5aA1 LYS 132 HG2 0.09 -0.08 -0.13 -0.04 1.46 1.30 1s5aA1 LYS 132 HG3 0.13 0.20 -0.07 -0.04 1.46 1.68 1s5aA1 LYS 132 HD2 0.12 0.00 -0.01 -0.04 1.69 1.76 1s5aA1 LYS 132 HD3 0.09 -0.09 -0.01 -0.04 1.68 1.64 1s5aA1 LYS 132 HE2 0.06 -0.06 0.01 -0.04 2.99 2.96 1s5aA1 LYS 132 HE3 0.07 0.24 0.05 -0.04 2.99 3.30 1s5aA1 GLU 133 H 0.10 0.53 -0.22 -0.55 8.60 8.46 1s5aA1 GLU 133 HA 0.06 0.00 0.39 -0.75 4.29 3.99 1s5aA1 GLU 133 HB2 0.06 0.14 0.17 -0.04 2.09 2.41 1s5aA1 GLU 133 HB3 0.05 0.05 0.08 -0.04 1.99 2.14 1s5aA1 GLU 133 HG2 0.03 0.01 -0.03 -0.04 2.34 2.31 1s5aA1 GLU 133 HG3 0.04 -0.03 0.05 -0.04 2.34 2.36 1s5aA1 ALA 134 H 0.10 0.50 -0.16 -0.55 8.40 8.30 1s5aA1 ALA 134 HA -0.00 0.04 0.41 -0.75 4.34 4.03 1s5aA1 ALA 134 HB3 0.08 0.01 0.06 -0.04 1.41 1.52 1s5aA1 PHE 135 H 0.19 0.46 -0.45 -0.55 8.34 7.99 1s5aA1 PHE 135 HA -0.09 0.06 0.64 -0.75 4.62 4.48 1s5aA1 PHE 135 HB2 -0.11 0.30 -0.21 -0.04 3.15 3.08 1s5aA1 PHE 135 HB3 -0.07 -0.19 -0.20 -0.04 3.06 2.56 1s5aA1 PHE 135 HD2 -0.23 0.14 -0.10 -0.04 7.28 7.05 1s5aA1 PHE 135 HE2 -0.42 -0.01 -0.09 -0.04 7.38 6.81 1s5aA1 PHE 135 HZ -0.44 0.00 -0.12 -0.04 7.32 6.72 1s5aA1 GLY 136 H 0.04 0.45 -0.56 -0.55 8.43 7.81 1s5aA1 GLY 136 HA2 0.03 0.06 0.33 -0.51 4.01 3.92 1s5aA1 GLY 136 HA3 0.02 0.00 0.39 -0.51 4.01 3.92 1s5aA1 GLY 137 H 0.10 0.75 -0.12 -0.55 8.43 8.62 1s5aA1 GLY 137 HA2 0.07 -0.09 0.27 -0.51 4.01 3.76 1s5aA1 GLY 137 HA3 0.05 0.12 0.81 -0.51 4.01 4.49 1s5aA1 SER 138 H 0.12 0.32 -0.46 -0.55 8.46 7.89 1s5aA1 SER 138 HA 0.06 0.09 0.56 -0.75 4.49 4.45 1s5aA1 SER 138 HB2 0.07 -0.01 0.03 -0.04 3.95 4.00 1s5aA1 SER 138 HB3 0.18 0.16 0.08 -0.04 3.93 4.31 1s5aA1 PHE 139 H -0.10 0.28 0.13 -0.55 8.34 8.09 1s5aA1 PHE 139 HA -0.58 0.09 0.47 -0.75 4.62 3.86 1s5aA1 PHE 139 HB2 -0.15 0.03 -0.36 -0.04 3.15 2.63 1s5aA1 PHE 139 HB3 -0.24 0.08 -0.16 -0.04 3.06 2.70 1s5aA1 PHE 139 HD2 -0.17 0.24 -0.02 -0.04 7.28 7.28 1s5aA1 PHE 139 HE2 -0.06 -0.00 0.04 -0.04 7.38 7.31 1s5aA1 PHE 139 HZ -0.17 -0.03 -0.02 -0.04 7.32 7.07 1s5aA1 LEU 140 H -1.83 0.08 0.04 -0.55 8.37 6.11 1s5aA1 LEU 140 HA -1.06 0.00 0.38 -0.75 4.35 2.91 1s5aA1 LEU 140 HB2 -0.81 -0.04 0.05 -0.04 1.64 0.81 1s5aA1 LEU 140 HB3 -0.63 -0.03 0.08 -0.04 1.64 1.01 1s5aA1 LEU 140 HG -0.30 0.17 -0.29 -0.04 1.64 1.19 1s5aA1 LEU 140 HD13 -0.38 -0.03 -0.01 -0.04 0.93 0.47 1s5aA1 LEU 140 HD23 -0.17 -0.01 -0.08 -0.04 0.89 0.59 1s5aA1 GLN 141 H -0.24 0.08 0.09 -0.55 8.47 7.85 1s5aA1 GLN 141 HA -0.10 0.26 0.64 -0.75 4.36 4.41 1s5aA1 GLN 141 HB2 -0.09 -0.01 0.09 -0.04 2.15 2.10 1s5aA1 GLN 141 HB3 -0.08 0.00 0.07 -0.04 2.02 1.97 1s5aA1 GLN 141 HG2 -0.10 0.09 0.00 -0.04 2.40 2.35 1s5aA1 GLN 141 HG3 -0.04 -0.04 0.01 -0.04 2.39 2.28 1s5aA1 GLN 141 HE21 -0.03 0.00 -0.02 -0.04 6.97 6.88 1s5aA1 GLN 141 HE22 -0.03 -0.05 0.00 -0.04 7.69 7.57