============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 1 0.900 -6.037 10.170 31.067 -99.200 -91.000 HIS 2 0.900 -10.309 3.131 27.189 -99.200 -91.000 HIS 3 0.900 -7.446 8.329 22.055 -99.200 -91.000 HIS 13 0.900 4.066 -4.438 17.989 -99.200 -91.000 HIS 16 0.900 8.903 -8.554 20.842 -99.200 -91.000 HIS 20 0.900 12.914 -10.244 19.556 -99.200 -91.000 PHE 22 1.000 12.151 -8.788 13.719 -99.200 -91.000 TYR 23 0.840 17.938 -2.567 13.680 -99.200 -91.000 TRP 25 1.040 7.845 -4.607 10.619 -99.200 -91.000 TRP6 25 1.020 5.841 -3.653 9.804 -99.200 -91.000 PHE 28 1.000 3.325 0.925 11.352 -99.200 -91.000 PHE 42 1.000 -5.136 17.814 20.061 -99.200 -91.000 TRP 49 1.040 -9.701 19.179 13.156 -99.200 -91.000 TRP6 49 1.020 -11.368 18.214 11.800 -99.200 -91.000 TYR 51 0.840 -4.773 11.945 7.942 -99.200 -91.000 PHE 56 1.000 -2.836 13.912 15.555 -99.200 -91.000 PHE 64 1.000 -2.309 22.419 27.226 -99.200 -91.000 HIS 73 0.900 13.459 14.833 20.068 -99.200 -91.000 TYR 93 0.840 21.722 5.970 8.876 -99.200 -91.000 TYR 104 0.840 14.332 11.682 18.374 -99.200 -91.000 PHE 111 1.000 5.271 18.321 26.522 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o3uA1 HIS -2 HA 0.02 0.01 0.23 -0.75 4.63 4.12 1o3uA1 HIS -2 HB2 -0.02 -0.03 0.13 -0.04 3.26 3.30 1o3uA1 HIS -2 HB3 0.02 -0.10 0.08 -0.04 3.20 3.16 1o3uA1 HIS -2 HD2 0.01 0.05 0.04 -0.04 6.97 7.03 1o3uA1 HIS -2 HE1 -0.02 0.05 0.01 -0.04 7.75 7.75 1o3uA1 HIS -1 H 0.05 0.22 0.11 -0.55 8.41 8.24 1o3uA1 HIS -1 HA -0.03 0.08 0.44 -0.75 4.63 4.37 1o3uA1 HIS -1 HB2 -0.21 0.01 0.13 -0.04 3.26 3.15 1o3uA1 HIS -1 HB3 -0.15 0.00 0.00 -0.04 3.20 3.01 1o3uA1 HIS -1 HD2 -0.08 0.04 0.06 -0.04 6.97 6.95 1o3uA1 HIS -1 HE1 -0.04 -0.00 0.00 -0.04 7.75 7.67 1o3uA1 HIS 0 H 0.04 0.15 -0.13 -0.55 8.41 7.94 1o3uA1 HIS 0 HA 0.05 0.04 0.35 -0.75 4.63 4.33 1o3uA1 HIS 0 HB2 0.05 -0.01 0.01 -0.04 3.26 3.28 1o3uA1 HIS 0 HB3 0.02 0.23 0.02 -0.04 3.20 3.43 1o3uA1 HIS 0 HD2 -0.00 -0.02 -0.01 -0.04 6.97 6.89 1o3uA1 HIS 0 HE1 -0.03 0.05 -0.02 -0.04 7.75 7.71 1o3uA1 MET 1 H 0.15 0.16 -0.41 -0.55 8.47 7.83 1o3uA1 MET 1 HA 0.07 0.06 0.37 -0.75 4.52 4.26 1o3uA1 MET 1 HB2 0.04 -0.00 0.07 -0.04 2.15 2.22 1o3uA1 MET 1 HB3 0.06 0.19 0.10 -0.04 2.03 2.34 1o3uA1 MET 1 HG2 -0.08 0.00 -0.03 -0.04 2.63 2.48 1o3uA1 MET 1 HG3 -0.01 0.00 -0.21 -0.04 2.56 2.31 1o3uA1 MET 1 HE3 -0.05 0.03 -0.05 -0.04 2.10 1.99 1o3uA1 ASP 2 H 0.04 0.54 -0.05 -0.55 8.40 8.39 1o3uA1 ASP 2 HA 0.01 0.03 0.47 -0.75 4.63 4.38 1o3uA1 ASP 2 HB2 -0.00 0.11 0.19 -0.04 2.71 2.97 1o3uA1 ASP 2 HB3 0.00 -0.05 0.02 -0.04 2.70 2.62 1o3uA1 ALA 3 H 0.05 0.59 -0.12 -0.55 8.40 8.37 1o3uA1 ALA 3 HA 0.04 -0.01 0.39 -0.75 4.34 4.01 1o3uA1 ALA 3 HB3 0.06 0.02 0.07 -0.04 1.41 1.52 1o3uA1 ALA 4 H 0.07 0.55 -0.22 -0.55 8.40 8.25 1o3uA1 ALA 4 HA 0.06 -0.02 0.54 -0.75 4.34 4.16 1o3uA1 ALA 4 HB3 0.06 0.04 0.10 -0.04 1.41 1.57 1o3uA1 LYS 5 H 0.04 0.58 -0.15 -0.55 8.42 8.34 1o3uA1 LYS 5 HA 0.04 -0.01 0.47 -0.75 4.32 4.06 1o3uA1 LYS 5 HB2 0.02 0.14 0.20 -0.04 1.87 2.19 1o3uA1 LYS 5 HB3 0.02 -0.07 0.06 -0.04 1.79 1.76 1o3uA1 LYS 5 HG2 0.02 -0.06 0.03 -0.04 1.46 1.41 1o3uA1 LYS 5 HG3 0.02 0.07 0.06 -0.04 1.46 1.58 1o3uA1 ASP 6 H 0.04 0.54 -0.11 -0.55 8.40 8.31 1o3uA1 ASP 6 HA 0.03 0.02 0.53 -0.75 4.63 4.44 1o3uA1 ASP 6 HB2 0.03 0.12 0.15 -0.04 2.71 2.97 1o3uA1 ASP 6 HB3 0.01 -0.06 -0.01 -0.04 2.70 2.59 1o3uA1 ASP 7 H 0.06 0.66 -0.02 -0.55 8.40 8.55 1o3uA1 ASP 7 HA 0.15 -0.03 0.55 -0.75 4.63 4.54 1o3uA1 ASP 7 HB2 0.06 0.16 0.20 -0.04 2.71 3.09 1o3uA1 ASP 7 HB3 0.06 0.08 0.06 -0.04 2.70 2.85 1o3uA1 LEU 8 H 0.07 0.58 -0.18 -0.55 8.37 8.29 1o3uA1 LEU 8 HA 0.08 0.00 0.46 -0.75 4.35 4.13 1o3uA1 LEU 8 HB2 0.06 0.06 0.10 -0.04 1.64 1.83 1o3uA1 LEU 8 HB3 0.06 0.16 0.16 -0.04 1.64 1.97 1o3uA1 LEU 8 HG 0.06 -0.04 -0.11 -0.04 1.64 1.50 1o3uA1 LEU 8 HD13 0.06 -0.01 0.04 -0.04 0.93 0.98 1o3uA1 LEU 8 HD23 0.05 0.00 -0.01 -0.04 0.89 0.89 1o3uA1 GLU 9 H 0.07 0.55 -0.10 -0.55 8.60 8.58 1o3uA1 GLU 9 HA 0.09 -0.01 0.43 -0.75 4.29 4.04 1o3uA1 GLU 9 HB2 0.05 0.09 0.16 -0.04 2.09 2.35 1o3uA1 GLU 9 HB3 0.05 0.10 0.17 -0.04 1.99 2.26 1o3uA1 GLU 9 HG2 0.02 -0.00 0.00 -0.04 2.34 2.32 1o3uA1 GLU 9 HG3 0.07 -0.06 -0.05 -0.04 2.34 2.26 1o3uA1 HIS 10 H 0.17 0.63 -0.14 -0.55 8.41 8.53 1o3uA1 HIS 10 HA 0.08 -0.01 0.45 -0.75 4.63 4.40 1o3uA1 HIS 10 HB2 0.05 0.11 0.17 -0.04 3.26 3.55 1o3uA1 HIS 10 HB3 0.09 0.11 0.13 -0.04 3.20 3.49 1o3uA1 HIS 10 HD2 0.11 -0.07 0.09 -0.04 6.97 7.05 1o3uA1 HIS 10 HE1 -0.06 -0.00 -0.01 -0.04 7.75 7.63 1o3uA1 ALA 11 H 0.17 0.69 -0.12 -0.55 8.40 8.59 1o3uA1 ALA 11 HA 0.14 -0.05 0.46 -0.75 4.34 4.13 1o3uA1 ALA 11 HB3 0.10 0.04 0.10 -0.04 1.41 1.62 1o3uA1 LYS 12 H 0.14 0.61 -0.14 -0.55 8.42 8.47 1o3uA1 LYS 12 HA 0.09 -0.00 0.49 -0.75 4.32 4.15 1o3uA1 LYS 12 HB2 0.11 0.14 0.18 -0.04 1.87 2.26 1o3uA1 LYS 12 HB3 0.08 -0.05 0.03 -0.04 1.79 1.81 1o3uA1 LYS 12 HG2 0.06 -0.06 0.02 -0.04 1.46 1.43 1o3uA1 LYS 12 HG3 0.07 0.15 0.04 -0.04 1.46 1.68 1o3uA1 LYS 12 HD2 0.06 0.01 -0.05 -0.04 1.69 1.67 1o3uA1 LYS 12 HD3 0.05 -0.03 -0.01 -0.04 1.68 1.64 1o3uA1 LYS 12 HE2 0.04 -0.03 -0.05 -0.04 2.99 2.91 1o3uA1 LYS 12 HE3 0.05 0.01 -0.06 -0.04 2.99 2.95 1o3uA1 HIS 13 H 0.28 0.57 -0.15 -0.55 8.41 8.56 1o3uA1 HIS 13 HA 0.15 0.02 0.50 -0.75 4.63 4.55 1o3uA1 HIS 13 HB2 0.14 0.07 0.13 -0.04 3.26 3.57 1o3uA1 HIS 13 HB3 0.24 0.12 0.19 -0.04 3.20 3.70 1o3uA1 HIS 13 HD2 0.15 -0.00 0.02 -0.04 6.97 7.09 1o3uA1 HIS 13 HE1 -0.08 -0.02 -0.04 -0.04 7.75 7.57 1o3uA1 ASP 14 H 0.30 0.66 -0.03 -0.55 8.40 8.78 1o3uA1 ASP 14 HA 0.37 0.01 0.44 -0.75 4.63 4.68 1o3uA1 ASP 14 HB2 0.23 0.13 0.11 -0.04 2.71 3.14 1o3uA1 ASP 14 HB3 0.35 0.02 0.02 -0.04 2.70 3.05 1o3uA1 LEU 15 H 0.14 0.68 -0.17 -0.55 8.37 8.48 1o3uA1 LEU 15 HA 0.17 -0.07 0.28 -0.75 4.35 3.98 1o3uA1 LEU 15 HB2 0.12 0.05 0.08 -0.04 1.64 1.84 1o3uA1 LEU 15 HB3 0.08 0.16 0.15 -0.04 1.64 1.99 1o3uA1 LEU 15 HG 0.07 0.01 -0.20 -0.04 1.64 1.48 1o3uA1 LEU 15 HD13 0.19 -0.02 -0.02 -0.04 0.93 1.04 1o3uA1 LEU 15 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.83 1o3uA1 GLU 16 H -0.01 0.49 -0.26 -0.55 8.60 8.27 1o3uA1 GLU 16 HA -0.11 -0.01 0.32 -0.75 4.29 3.74 1o3uA1 GLU 16 HB2 -0.09 -0.01 0.13 -0.04 2.09 2.08 1o3uA1 GLU 16 HB3 -0.18 0.15 0.22 -0.04 1.99 2.13 1o3uA1 GLU 16 HG2 -0.69 0.01 -0.20 -0.04 2.34 1.42 1o3uA1 GLU 16 HG3 -0.23 -0.05 0.05 -0.04 2.34 2.07 1o3uA1 HIS 17 H -0.17 0.32 -0.42 -0.55 8.41 7.59 1o3uA1 HIS 17 HA -0.35 0.14 0.63 -0.75 4.63 4.29 1o3uA1 HIS 17 HB2 -0.59 0.04 0.12 -0.04 3.26 2.79 1o3uA1 HIS 17 HB3 -0.84 -0.06 0.16 -0.04 3.20 2.42 1o3uA1 HIS 17 HD2 -0.15 -0.02 0.02 -0.04 6.97 6.77 1o3uA1 HIS 17 HE1 -0.23 -0.03 -0.01 -0.04 7.75 7.43 1o3uA1 GLY 18 H -0.30 0.48 -0.36 -0.55 8.43 7.70 1o3uA1 GLY 18 HA2 -0.76 0.04 0.30 -0.51 4.01 3.08 1o3uA1 GLY 18 HA3 -0.50 0.06 0.48 -0.51 4.01 3.54 1o3uA1 PHE 19 H -0.31 0.62 -0.15 -0.55 8.34 7.95 1o3uA1 PHE 19 HA -0.07 0.10 0.66 -0.75 4.62 4.56 1o3uA1 PHE 19 HB2 0.14 -0.02 0.19 -0.04 3.15 3.42 1o3uA1 PHE 19 HB3 0.31 -0.11 0.12 -0.04 3.06 3.33 1o3uA1 PHE 19 HD2 0.04 -0.03 -0.05 -0.04 7.28 7.20 1o3uA1 PHE 19 HE2 -0.04 -0.01 -0.01 -0.04 7.38 7.27 1o3uA1 PHE 19 HZ -0.02 -0.02 0.01 -0.04 7.32 7.26 1o3uA1 TYR 20 H -0.19 0.41 -0.01 -0.55 8.29 7.95 1o3uA1 TYR 20 HA 0.09 0.07 0.13 -0.75 4.56 4.11 1o3uA1 TYR 20 HB2 0.05 -0.02 0.08 -0.04 3.06 3.14 1o3uA1 TYR 20 HB3 0.04 0.10 0.00 -0.04 2.98 3.09 1o3uA1 TYR 20 HD2 0.04 -0.04 -0.05 -0.04 7.15 7.06 1o3uA1 TYR 20 HE2 -0.00 0.05 0.06 -0.04 6.85 6.92 1o3uA1 ASN 21 H 0.10 0.12 -0.04 -0.55 8.53 8.16 1o3uA1 ASN 21 HA -0.01 0.15 0.45 -0.75 4.76 4.60 1o3uA1 ASN 21 HB2 -0.38 0.03 0.04 -0.04 2.88 2.52 1o3uA1 ASN 21 HB3 -0.13 0.08 0.12 -0.04 2.79 2.82 1o3uA1 ASN 21 HD21 -0.46 0.02 -0.00 -0.04 7.03 6.54 1o3uA1 ASN 21 HD22 -0.58 0.04 -0.01 -0.04 7.74 7.15 1o3uA1 TRP 22 H 0.16 0.14 -0.29 -0.55 7.97 7.44 1o3uA1 TRP 22 HA 0.08 0.05 0.45 -0.75 4.62 4.44 1o3uA1 TRP 22 HB2 0.08 0.10 0.11 -0.04 3.23 3.47 1o3uA1 TRP 22 HB3 0.00 0.02 0.03 -0.04 3.23 3.24 1o3uA1 TRP 22 HD1 -0.17 0.01 0.02 -0.04 7.22 7.03 1o3uA1 TRP 22 HE1 -0.17 0.03 -0.00 -0.04 10.20 10.02 1o3uA1 TRP 22 HE3 -0.07 -0.05 0.07 -0.04 7.59 7.49 1o3uA1 TRP 22 HZ2 -0.15 0.02 -0.01 -0.04 7.44 7.26 1o3uA1 TRP 22 HZ3 -1.15 0.01 -0.00 -0.04 7.13 5.95 1o3uA1 TRP 22 HH2 -0.31 0.02 -0.01 -0.04 7.19 6.85 1o3uA1 ALA 23 H 0.29 0.46 -0.18 -0.55 8.40 8.43 1o3uA1 ALA 23 HA 0.19 -0.01 0.46 -0.75 4.34 4.23 1o3uA1 ALA 23 HB3 0.19 0.03 0.04 -0.04 1.41 1.62 1o3uA1 CYS 24 H 0.15 0.50 -0.14 -0.55 8.50 8.46 1o3uA1 CYS 24 HA 0.08 0.02 0.49 -0.75 4.58 4.41 1o3uA1 CYS 24 HB2 0.07 0.00 0.13 -0.04 2.97 3.13 1o3uA1 CYS 24 HB3 0.08 0.00 0.25 -0.04 2.97 3.26 1o3uA1 PHE 25 H 0.28 0.42 -0.09 -0.55 8.34 8.39 1o3uA1 PHE 25 HA 0.07 0.03 0.39 -0.75 4.62 4.36 1o3uA1 PHE 25 HB2 0.02 -0.02 0.16 -0.04 3.15 3.28 1o3uA1 PHE 25 HB3 0.32 0.11 0.25 -0.04 3.06 3.70 1o3uA1 PHE 25 HD2 0.21 0.01 0.00 -0.04 7.28 7.46 1o3uA1 PHE 25 HE2 0.13 -0.00 -0.01 -0.04 7.38 7.46 1o3uA1 PHE 25 HZ 0.15 0.00 -0.01 -0.04 7.32 7.42 1o3uA1 SER 26 H 0.27 0.66 -0.01 -0.55 8.46 8.83 1o3uA1 SER 26 HA -0.06 -0.03 0.44 -0.75 4.49 4.08 1o3uA1 SER 26 HB2 0.11 0.08 0.15 -0.04 3.95 4.26 1o3uA1 SER 26 HB3 0.09 0.12 0.06 -0.04 3.93 4.16 1o3uA1 SER 27 H 0.07 0.53 -0.24 -0.55 8.46 8.29 1o3uA1 SER 27 HA 0.05 -0.04 0.49 -0.75 4.49 4.25 1o3uA1 SER 27 HB2 0.06 0.18 0.16 -0.04 3.95 4.30 1o3uA1 SER 27 HB3 0.05 0.03 -0.04 -0.04 3.93 3.93 1o3uA1 GLN 28 H 0.01 0.56 -0.06 -0.55 8.47 8.43 1o3uA1 GLN 28 HA 0.04 -0.01 0.47 -0.75 4.36 4.11 1o3uA1 GLN 28 HB2 -0.10 0.15 0.23 -0.04 2.15 2.39 1o3uA1 GLN 28 HB3 -0.01 -0.10 0.02 -0.04 2.02 1.88 1o3uA1 GLN 28 HG2 0.05 0.23 0.13 -0.04 2.40 2.77 1o3uA1 GLN 28 HG3 0.05 0.08 0.13 -0.04 2.39 2.61 1o3uA1 GLN 28 HE21 0.07 -0.19 -0.14 -0.04 6.97 6.67 1o3uA1 GLN 28 HE22 0.06 0.68 0.12 -0.04 7.69 8.50 1o3uA1 GLN 29 H -0.16 0.49 -0.08 -0.55 8.47 8.16 1o3uA1 GLN 29 HA -0.02 0.01 0.44 -0.75 4.36 4.03 1o3uA1 GLN 29 HB2 -0.11 0.11 0.18 -0.04 2.15 2.29 1o3uA1 GLN 29 HB3 -0.05 -0.05 0.06 -0.04 2.02 1.93 1o3uA1 GLN 29 HG2 -0.58 0.18 0.11 -0.04 2.40 2.07 1o3uA1 GLN 29 HG3 -0.51 -0.04 0.02 -0.04 2.39 1.81 1o3uA1 GLN 29 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1o3uA1 GLN 29 HE22 -0.28 0.03 -0.00 -0.04 7.69 7.39 1o3uA1 ALA 30 H 0.01 0.60 -0.14 -0.55 8.40 8.32 1o3uA1 ALA 30 HA 0.05 -0.02 0.47 -0.75 4.34 4.09 1o3uA1 ALA 30 HB3 0.06 0.02 0.08 -0.04 1.41 1.52 1o3uA1 ALA 31 H 0.06 0.59 -0.14 -0.55 8.40 8.36 1o3uA1 ALA 31 HA 0.09 0.00 0.40 -0.75 4.34 4.08 1o3uA1 ALA 31 HB3 0.09 0.02 0.14 -0.04 1.41 1.61 1o3uA1 GLU 32 H 0.09 0.61 -0.03 -0.55 8.60 8.73 1o3uA1 GLU 32 HA 0.26 -0.04 0.47 -0.75 4.29 4.22 1o3uA1 GLU 32 HB2 0.10 0.12 0.19 -0.04 2.09 2.46 1o3uA1 GLU 32 HB3 0.22 -0.01 -0.02 -0.04 1.99 2.14 1o3uA1 GLU 32 HG2 0.23 -0.10 -0.01 -0.04 2.34 2.41 1o3uA1 GLU 32 HG3 0.11 0.21 0.10 -0.04 2.34 2.72 1o3uA1 LYS 33 H 0.06 0.64 -0.13 -0.55 8.42 8.45 1o3uA1 LYS 33 HA -0.01 -0.01 0.39 -0.75 4.32 3.94 1o3uA1 LYS 33 HB2 0.07 0.09 0.15 -0.04 1.87 2.13 1o3uA1 LYS 33 HB3 0.11 0.06 0.07 -0.04 1.79 1.99 1o3uA1 LYS 33 HG2 0.10 -0.06 0.00 -0.04 1.46 1.46 1o3uA1 LYS 33 HG3 0.06 0.19 0.05 -0.04 1.46 1.73 1o3uA1 LYS 33 HD2 0.07 0.04 -0.26 -0.04 1.69 1.50 1o3uA1 LYS 33 HD3 0.10 -0.07 -0.09 -0.04 1.68 1.57 1o3uA1 LYS 33 HE2 0.07 -0.04 -0.05 -0.04 2.99 2.93 1o3uA1 LYS 33 HE3 0.08 -0.00 -0.03 -0.04 2.99 2.99 1o3uA1 ALA 34 H 0.06 0.48 -0.22 -0.55 8.40 8.18 1o3uA1 ALA 34 HA 0.05 -0.03 0.29 -0.75 4.34 3.90 1o3uA1 ALA 34 HB3 0.07 0.04 0.10 -0.04 1.41 1.57 1o3uA1 VAL 35 H 0.08 0.51 -0.14 -0.55 8.24 8.13 1o3uA1 VAL 35 HA 0.10 0.03 0.35 -0.75 4.13 3.86 1o3uA1 VAL 35 HB 0.16 0.09 0.10 -0.04 2.12 2.43 1o3uA1 VAL 35 HG13 0.36 -0.03 -0.18 -0.04 0.97 1.08 1o3uA1 VAL 35 HG23 0.17 0.05 0.02 -0.04 0.95 1.15 1o3uA1 LYS 36 H -0.15 0.55 -0.15 -0.55 8.42 8.11 1o3uA1 LYS 36 HA -0.21 0.01 0.46 -0.75 4.32 3.83 1o3uA1 LYS 36 HB2 -0.39 0.12 0.12 -0.04 1.87 1.67 1o3uA1 LYS 36 HB3 -0.75 -0.07 0.01 -0.04 1.79 0.94 1o3uA1 LYS 36 HG2 -0.92 -0.05 0.01 -0.04 1.46 0.47 1o3uA1 LYS 36 HG3 -0.70 0.21 0.04 -0.04 1.46 0.97 1o3uA1 LYS 36 HD2 -0.24 -0.04 -0.07 -0.04 1.69 1.31 1o3uA1 LYS 36 HD3 -0.39 -0.04 -0.02 -0.04 1.68 1.19 1o3uA1 ALA 37 H -0.02 0.49 -0.36 -0.55 8.40 7.96 1o3uA1 ALA 37 HA 0.15 -0.08 0.45 -0.75 4.34 4.10 1o3uA1 ALA 37 HB3 0.10 0.04 0.04 -0.04 1.41 1.55 1o3uA1 VAL 38 H 0.03 0.37 -0.27 -0.55 8.24 7.82 1o3uA1 VAL 38 HA -0.03 0.03 0.41 -0.75 4.13 3.78 1o3uA1 VAL 38 HB -0.08 0.11 0.11 -0.04 2.12 2.22 1o3uA1 VAL 38 HG13 -0.19 -0.01 -0.11 -0.04 0.97 0.62 1o3uA1 VAL 38 HG23 -0.07 0.02 0.07 -0.04 0.95 0.92 1o3uA1 PHE 39 H 0.18 0.29 -0.02 -0.55 8.34 8.24 1o3uA1 PHE 39 HA 0.02 0.02 0.55 -0.75 4.62 4.46 1o3uA1 PHE 39 HB2 -0.17 0.01 0.15 -0.04 3.15 3.09 1o3uA1 PHE 39 HB3 -0.09 0.25 -0.05 -0.04 3.06 3.13 1o3uA1 PHE 39 HD2 -0.06 0.11 -0.22 -0.04 7.28 7.07 1o3uA1 PHE 39 HE2 0.09 -0.02 -0.10 -0.04 7.38 7.31 1o3uA1 PHE 39 HZ 0.15 -0.02 -0.01 -0.04 7.32 7.40 1o3uA1 GLN 40 H 0.08 0.46 -0.20 -0.55 8.47 8.27 1o3uA1 GLN 40 HA 0.07 0.01 0.28 -0.75 4.36 3.96 1o3uA1 GLN 40 HB2 0.14 -0.01 0.10 -0.04 2.15 2.34 1o3uA1 GLN 40 HB3 0.15 0.01 0.10 -0.04 2.02 2.24 1o3uA1 GLN 40 HG2 0.06 0.08 -0.04 -0.04 2.40 2.46 1o3uA1 GLN 40 HG3 0.11 -0.04 0.02 -0.04 2.39 2.45 1o3uA1 GLN 40 HE21 0.04 -0.10 0.02 -0.04 6.97 6.89 1o3uA1 GLN 40 HE22 0.03 0.07 -0.02 -0.04 7.69 7.73 1o3uA1 ARG 41 H 0.09 0.40 -0.13 -0.55 8.46 8.27 1o3uA1 ARG 41 HA 0.04 -0.03 0.32 -0.75 4.34 3.90 1o3uA1 ARG 41 HB2 0.19 -0.08 0.14 -0.04 1.90 2.12 1o3uA1 ARG 41 HB3 0.06 0.13 0.19 -0.04 1.80 2.15 1o3uA1 ARG 41 HG2 0.07 -0.07 0.10 -0.04 1.67 1.73 1o3uA1 ARG 41 HG3 0.05 0.04 0.13 -0.04 1.67 1.85 1o3uA1 ARG 41 HD2 0.04 0.01 0.10 -0.04 3.22 3.33 1o3uA1 ARG 41 HD3 0.22 -0.05 0.07 -0.04 3.22 3.43 1o3uA1 GLY 43 HA2 0.03 -0.04 0.22 -0.51 4.01 3.71 1o3uA1 GLY 43 HA3 0.03 -0.13 0.36 -0.51 4.01 3.76 1o3uA1 ALA 44 H 0.10 0.66 0.26 -0.55 8.40 8.87 1o3uA1 ALA 44 HA 0.09 0.07 0.94 -0.75 4.34 4.68 1o3uA1 ALA 44 HB3 0.17 -0.01 0.04 -0.04 1.41 1.57 1o3uA1 GLN 45 H 0.07 0.10 0.14 -0.55 8.47 8.23 1o3uA1 GLN 45 HA -0.20 0.06 0.52 -0.75 4.36 3.99 1o3uA1 GLN 45 HB2 -0.09 0.03 0.08 -0.04 2.15 2.14 1o3uA1 GLN 45 HB3 -0.00 -0.03 0.08 -0.04 2.02 2.03 1o3uA1 GLN 45 HG2 -0.62 -0.03 -0.07 -0.04 2.40 1.64 1o3uA1 GLN 45 HG3 -1.57 -0.03 -0.35 -0.04 2.39 0.41 1o3uA1 GLN 45 HE21 -0.44 -0.01 0.01 -0.04 6.97 6.48 1o3uA1 GLN 45 HE22 -0.91 0.14 -0.12 -0.04 7.69 6.75 1o3uA1 ALA 46 H -0.46 0.17 0.11 -0.55 8.40 7.68 1o3uA1 ALA 46 HA -0.79 0.14 0.77 -0.75 4.34 3.70 1o3uA1 ALA 46 HB3 -1.00 0.01 0.03 -0.04 1.41 0.41 1o3uA1 TRP 47 H 0.09 0.21 0.06 -0.55 7.97 7.78 1o3uA1 TRP 47 HA -0.08 0.13 0.89 -0.75 4.62 4.81 1o3uA1 TRP 47 HB2 -0.05 0.01 0.10 -0.04 3.23 3.25 1o3uA1 TRP 47 HB3 -0.09 -0.03 -0.00 -0.04 3.23 3.07 1o3uA1 TRP 47 HD1 -0.01 0.08 -0.03 -0.04 7.22 7.22 1o3uA1 TRP 47 HE1 0.00 0.03 -0.06 -0.04 10.20 10.13 1o3uA1 TRP 47 HE3 -0.07 -0.03 0.02 -0.04 7.59 7.46 1o3uA1 TRP 47 HZ2 -0.00 0.01 -0.04 -0.04 7.44 7.37 1o3uA1 TRP 47 HZ3 -0.02 -0.02 -0.01 -0.04 7.13 7.04 1o3uA1 TRP 47 HH2 -0.00 -0.01 -0.02 -0.04 7.19 7.12 1o3uA1 GLY 48 H -0.09 0.23 0.15 -0.55 8.43 8.17 1o3uA1 GLY 48 HA2 -0.48 -0.00 0.23 -0.51 4.01 3.25 1o3uA1 GLY 48 HA3 -0.33 0.13 0.71 -0.51 4.01 4.01 1o3uA1 TYR 49 H -0.27 -0.04 0.20 -0.55 8.29 7.63 1o3uA1 TYR 49 HA 0.01 0.24 0.87 -0.75 4.56 4.93 1o3uA1 TYR 49 HB2 -0.05 -0.03 0.12 -0.04 3.06 3.06 1o3uA1 TYR 49 HB3 0.00 0.04 0.06 -0.04 2.98 3.04 1o3uA1 TYR 49 HD2 0.02 0.03 -0.00 -0.04 7.15 7.16 1o3uA1 TYR 49 HE2 0.05 0.02 -0.03 -0.04 6.85 6.85 1o3uA1 SER 50 H -0.24 -0.10 0.19 -0.55 8.46 7.76 1o3uA1 SER 50 HA -0.04 0.21 0.17 -0.75 4.49 4.07 1o3uA1 SER 50 HB2 -0.02 0.11 0.14 -0.04 3.95 4.13 1o3uA1 SER 50 HB3 -0.01 0.06 0.12 -0.04 3.93 4.05 1o3uA1 VAL 51 H 0.01 0.23 0.16 -0.55 8.24 8.09 1o3uA1 VAL 51 HA 0.17 0.10 0.54 -0.75 4.13 4.20 1o3uA1 VAL 51 HB 0.06 0.10 0.11 -0.04 2.12 2.35 1o3uA1 VAL 51 HG13 0.11 0.01 -0.09 -0.04 0.97 0.96 1o3uA1 VAL 51 HG23 0.12 0.02 0.01 -0.04 0.95 1.05 1o3uA1 PRO 52 HA 0.02 0.09 0.46 -0.51 4.44 4.49 1o3uA1 PRO 52 HB2 -0.02 0.01 -0.04 -0.04 2.28 2.18 1o3uA1 PRO 52 HB3 -0.00 0.07 0.01 -0.04 2.02 2.06 1o3uA1 PRO 52 HG2 0.00 0.08 -0.00 -0.04 2.03 2.07 1o3uA1 PRO 52 HG3 0.01 0.06 -0.28 -0.04 2.03 1.78 1o3uA1 PRO 52 HD2 -0.02 -0.04 0.07 -0.04 3.68 3.64 1o3uA1 PRO 52 HD3 0.02 0.23 0.10 -0.04 3.65 3.96 1o3uA1 ASP 53 H -0.15 0.04 -0.46 -0.55 8.40 7.29 1o3uA1 ASP 53 HA -0.06 0.04 0.31 -0.75 4.63 4.17 1o3uA1 ASP 53 HB2 -0.58 0.19 0.13 -0.04 2.71 2.40 1o3uA1 ASP 53 HB3 -0.28 0.27 0.07 -0.04 2.70 2.72 1o3uA1 PHE 54 H -0.27 0.42 -0.12 -0.55 8.34 7.81 1o3uA1 PHE 54 HA 0.04 0.06 0.25 -0.75 4.62 4.22 1o3uA1 PHE 54 HB2 0.10 0.02 0.07 -0.04 3.15 3.29 1o3uA1 PHE 54 HB3 0.18 -0.01 -0.07 -0.04 3.06 3.11 1o3uA1 PHE 54 HD2 -0.14 -0.05 -0.17 -0.04 7.28 6.88 1o3uA1 PHE 54 HE2 -0.13 -0.00 -0.45 -0.04 7.38 6.75 1o3uA1 PHE 54 HZ -0.10 0.11 -0.19 -0.04 7.32 7.10 1o3uA1 LEU 55 H 0.19 0.61 -0.07 -0.55 8.37 8.55 1o3uA1 LEU 55 HA 0.21 0.04 0.48 -0.75 4.35 4.32 1o3uA1 LEU 55 HB2 0.07 0.06 0.07 -0.04 1.64 1.80 1o3uA1 LEU 55 HB3 0.06 -0.04 -0.06 -0.04 1.64 1.56 1o3uA1 LEU 55 HG 0.13 0.06 -0.01 -0.04 1.64 1.78 1o3uA1 LEU 55 HD13 -0.01 -0.03 -0.16 -0.04 0.93 0.70 1o3uA1 LEU 55 HD23 0.12 -0.00 -0.05 -0.04 0.89 0.91 1o3uA1 GLY 56 H 0.10 0.53 -0.24 -0.55 8.43 8.27 1o3uA1 GLY 56 HA2 0.06 -0.00 0.46 -0.51 4.01 4.02 1o3uA1 GLY 56 HA3 0.06 0.06 0.31 -0.51 4.01 3.93 1o3uA1 GLU 57 H 0.20 0.46 -0.08 -0.55 8.60 8.64 1o3uA1 GLU 57 HA 0.16 0.00 0.43 -0.75 4.29 4.13 1o3uA1 GLU 57 HB2 0.47 0.11 0.19 -0.04 2.09 2.81 1o3uA1 GLU 57 HB3 0.47 0.00 0.00 -0.04 1.99 2.42 1o3uA1 GLU 57 HG2 0.20 -0.04 0.07 -0.04 2.34 2.53 1o3uA1 GLU 57 HG3 0.17 0.05 0.08 -0.04 2.34 2.60 1o3uA1 LEU 58 H 0.31 0.51 -0.17 -0.55 8.37 8.48 1o3uA1 LEU 58 HA 0.00 0.03 0.38 -0.75 4.35 4.01 1o3uA1 LEU 58 HB2 0.22 0.14 0.12 -0.04 1.64 2.07 1o3uA1 LEU 58 HB3 0.17 0.06 0.07 -0.04 1.64 1.90 1o3uA1 LEU 58 HG 0.29 -0.04 -0.03 -0.04 1.64 1.83 1o3uA1 LEU 58 HD13 -0.34 0.00 -0.03 -0.04 0.93 0.52 1o3uA1 LEU 58 HD23 0.11 -0.01 -0.05 -0.04 0.89 0.90 1o3uA1 SER 59 H 0.11 0.39 -0.43 -0.55 8.46 7.98 1o3uA1 SER 59 HA 0.08 0.25 0.45 -0.75 4.49 4.52 1o3uA1 SER 59 HB2 0.05 0.25 0.13 -0.04 3.95 4.34 1o3uA1 SER 59 HB3 0.03 -0.11 0.08 -0.04 3.93 3.89 1o3uA1 SER 60 H 0.03 0.42 -0.36 -0.55 8.46 8.01 1o3uA1 SER 60 HA -0.01 0.02 0.51 -0.75 4.49 4.26 1o3uA1 SER 60 HB2 -0.01 -0.08 0.11 -0.04 3.95 3.93 1o3uA1 SER 60 HB3 0.03 -0.02 0.12 -0.04 3.93 4.01 1o3uA1 ARG 61 H -0.10 0.38 -0.26 -0.55 8.46 7.92 1o3uA1 ARG 61 HA -0.28 0.14 0.87 -0.75 4.34 4.31 1o3uA1 ARG 61 HB2 -0.27 -0.05 -0.09 -0.04 1.90 1.45 1o3uA1 ARG 61 HB3 -0.56 0.08 0.08 -0.04 1.80 1.35 1o3uA1 ARG 61 HG2 -0.61 -0.00 -0.06 -0.04 1.67 0.96 1o3uA1 ARG 61 HG3 -1.41 -0.01 -0.13 -0.04 1.67 0.08 1o3uA1 ARG 61 HD2 -0.27 0.05 0.07 -0.04 3.22 3.03 1o3uA1 ARG 61 HD3 -0.21 -0.02 -0.03 -0.04 3.22 2.92 1o3uA1 PHE 62 H -0.07 0.58 0.23 -0.55 8.34 8.52 1o3uA1 PHE 62 HA 0.01 0.14 0.89 -0.75 4.62 4.91 1o3uA1 PHE 62 HB2 0.04 -0.02 -0.10 -0.04 3.15 3.03 1o3uA1 PHE 62 HB3 0.04 0.01 -0.04 -0.04 3.06 3.03 1o3uA1 PHE 62 HD2 -0.05 -0.01 -0.01 -0.04 7.28 7.16 1o3uA1 PHE 62 HE2 -0.09 0.02 -0.07 -0.04 7.38 7.19 1o3uA1 PHE 62 HZ -0.06 0.03 -0.07 -0.04 7.32 7.18 1o3uA1 GLU 63 H 0.18 0.13 0.09 -0.55 8.60 8.45 1o3uA1 GLU 63 HA 0.08 0.10 0.57 -0.75 4.29 4.29 1o3uA1 GLU 63 HB2 0.07 0.04 0.07 -0.04 2.09 2.22 1o3uA1 GLU 63 HB3 0.11 -0.01 0.14 -0.04 1.99 2.19 1o3uA1 GLU 63 HG2 0.05 -0.03 -0.06 -0.04 2.34 2.26 1o3uA1 GLU 63 HG3 0.07 -0.05 -0.37 -0.04 2.34 1.94 1o3uA1 ILE 64 H 0.06 0.21 0.17 -0.55 8.25 8.14 1o3uA1 ILE 64 HA -0.01 0.21 0.84 -0.75 4.18 4.46 1o3uA1 ILE 64 HB -0.00 -0.03 0.10 -0.04 1.89 1.91 1o3uA1 ILE 64 HG12 0.12 0.17 -0.13 -0.04 1.49 1.60 1o3uA1 ILE 64 HG13 0.09 0.06 -0.05 -0.04 1.21 1.27 1o3uA1 ILE 64 HG23 -0.17 0.01 -0.18 -0.04 0.93 0.55 1o3uA1 ILE 64 HD13 0.26 0.01 -0.27 -0.04 0.88 0.84 1o3uA1 PRO 65 HA -0.07 0.06 0.38 -0.51 4.44 4.30 1o3uA1 PRO 65 HB2 -0.20 -0.19 0.04 -0.04 2.28 1.90 1o3uA1 PRO 65 HB3 -0.09 0.06 0.11 -0.04 2.02 2.06 1o3uA1 PRO 65 HG2 -0.23 0.05 0.07 -0.04 2.03 1.87 1o3uA1 PRO 65 HG3 -0.01 0.12 0.05 -0.04 2.03 2.15 1o3uA1 PRO 65 HD2 -0.73 0.06 0.16 -0.04 3.68 3.13 1o3uA1 PRO 65 HD3 -0.10 0.39 0.19 -0.04 3.65 4.09 1o3uA1 GLU 66 H -0.08 0.18 0.21 -0.55 8.60 8.37 1o3uA1 GLU 66 HA -0.09 0.15 0.46 -0.75 4.29 4.05 1o3uA1 GLU 66 HB2 -0.05 0.08 0.16 -0.04 2.09 2.24 1o3uA1 GLU 66 HB3 -0.07 -0.04 0.13 -0.04 1.99 1.97 1o3uA1 GLU 66 HG2 -0.08 -0.06 -0.14 -0.04 2.34 2.02 1o3uA1 GLU 66 HG3 -0.05 0.05 0.05 -0.04 2.34 2.35 1o3uA1 GLU 67 H -0.16 0.11 -0.13 -0.55 8.60 7.87 1o3uA1 GLU 67 HA -0.28 0.08 0.41 -0.75 4.29 3.75 1o3uA1 GLU 67 HB2 -0.31 0.05 0.06 -0.04 2.09 1.84 1o3uA1 GLU 67 HB3 -0.16 0.01 0.08 -0.04 1.99 1.88 1o3uA1 GLU 67 HG2 -0.21 -0.10 -0.06 -0.04 2.34 1.93 1o3uA1 GLU 67 HG3 -0.36 0.05 -0.29 -0.04 2.34 1.70 1o3uA1 LEU 68 H -0.30 0.18 -0.38 -0.55 8.37 7.32 1o3uA1 LEU 68 HA -0.37 0.06 0.57 -0.75 4.35 3.86 1o3uA1 LEU 68 HB2 -0.34 0.18 0.02 -0.04 1.64 1.46 1o3uA1 LEU 68 HB3 -0.25 0.01 -0.06 -0.04 1.64 1.29 1o3uA1 LEU 68 HG -0.33 -0.08 -0.02 -0.04 1.64 1.18 1o3uA1 LEU 68 HD13 -0.86 0.02 -0.00 -0.04 0.93 0.05 1o3uA1 LEU 68 HD23 -0.08 0.00 -0.11 -0.04 0.89 0.66 1o3uA1 MET 69 H -0.18 0.42 -0.15 -0.55 8.47 8.02 1o3uA1 MET 69 HA -0.07 0.03 0.52 -0.75 4.52 4.25 1o3uA1 MET 69 HB2 -0.07 0.07 0.05 -0.04 2.15 2.16 1o3uA1 MET 69 HB3 -0.08 0.09 0.12 -0.04 2.03 2.12 1o3uA1 MET 69 HG2 -0.03 0.03 -0.03 -0.04 2.63 2.56 1o3uA1 MET 69 HG3 -0.03 -0.03 -0.19 -0.04 2.56 2.26 1o3uA1 MET 69 HE3 0.00 0.01 -0.12 -0.04 2.10 1.96 1o3uA1 ASP 70 H -0.18 0.59 -0.08 -0.55 8.40 8.19 1o3uA1 ASP 70 HA -0.06 0.02 0.43 -0.75 4.63 4.26 1o3uA1 ASP 70 HB2 -0.26 0.09 0.19 -0.04 2.71 2.69 1o3uA1 ASP 70 HB3 -0.09 -0.01 -0.04 -0.04 2.70 2.52 1o3uA1 HIS 71 H -0.39 0.53 -0.16 -0.55 8.41 7.85 1o3uA1 HIS 71 HA -0.54 0.02 0.42 -0.75 4.63 3.78 1o3uA1 HIS 71 HB2 -0.25 0.10 0.14 -0.04 3.26 3.22 1o3uA1 HIS 71 HB3 -0.44 -0.05 0.02 -0.04 3.20 2.69 1o3uA1 HIS 71 HD2 -0.17 -0.01 -0.00 -0.04 6.97 6.74 1o3uA1 HIS 71 HE1 -0.22 -0.04 -0.02 -0.04 7.75 7.43 1o3uA1 ALA 72 H -0.03 0.52 -0.32 -0.55 8.40 8.02 1o3uA1 ALA 72 HA 0.07 0.00 0.35 -0.75 4.34 4.00 1o3uA1 ALA 72 HB3 0.02 0.03 0.00 -0.04 1.41 1.42 1o3uA1 LEU 73 H 0.00 0.49 -0.27 -0.55 8.37 8.04 1o3uA1 LEU 73 HA 0.02 -0.03 0.39 -0.75 4.35 3.98 1o3uA1 LEU 73 HB2 0.01 0.14 0.17 -0.04 1.64 1.91 1o3uA1 LEU 73 HB3 0.02 -0.04 0.04 -0.04 1.64 1.61 1o3uA1 LEU 73 HG -0.00 0.04 0.03 -0.04 1.64 1.66 1o3uA1 LEU 73 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.78 1o3uA1 LEU 73 HD23 0.01 -0.02 0.00 -0.04 0.89 0.83 1o3uA1 GLU 74 H 0.07 0.40 -0.20 -0.55 8.60 8.33 1o3uA1 GLU 74 HA 0.08 0.02 0.46 -0.75 4.29 4.09 1o3uA1 GLU 74 HB2 0.27 0.14 0.15 -0.04 2.09 2.61 1o3uA1 GLU 74 HB3 0.20 -0.03 0.02 -0.04 1.99 2.14 1o3uA1 GLU 74 HG2 0.09 0.09 0.07 -0.04 2.34 2.55 1o3uA1 GLU 74 HG3 0.23 -0.05 -0.01 -0.04 2.34 2.48 1o3uA1 LEU 75 H 0.12 0.46 -0.19 -0.55 8.37 8.22 1o3uA1 LEU 75 HA 0.10 0.05 0.43 -0.75 4.35 4.17 1o3uA1 LEU 75 HB2 0.10 0.08 0.17 -0.04 1.64 1.94 1o3uA1 LEU 75 HB3 0.08 -0.08 0.01 -0.04 1.64 1.61 1o3uA1 LEU 75 HG 0.22 0.02 0.00 -0.04 1.64 1.84 1o3uA1 LEU 75 HD13 0.13 -0.04 -0.17 -0.04 0.93 0.81 1o3uA1 LEU 75 HD23 0.09 0.03 -0.09 -0.04 0.89 0.87 1o3uA1 ASP 76 H 0.06 0.34 -0.32 -0.55 8.40 7.93 1o3uA1 ASP 76 HA 0.04 -0.04 0.45 -0.75 4.63 4.33 1o3uA1 ASP 76 HB2 0.03 0.01 0.16 -0.04 2.71 2.88 1o3uA1 ASP 76 HB3 0.03 0.17 0.09 -0.04 2.70 2.95 1o3uA1 LYS 77 H 0.05 0.27 -0.45 -0.55 8.42 7.74 1o3uA1 LYS 77 HA 0.03 -0.04 0.44 -0.75 4.32 4.00 1o3uA1 LYS 77 HB2 0.05 0.20 0.07 -0.04 1.87 2.14 1o3uA1 LYS 77 HB3 0.04 -0.07 0.06 -0.04 1.79 1.78 1o3uA1 LYS 77 HG2 0.03 -0.09 0.04 -0.04 1.46 1.41 1o3uA1 LYS 77 HG3 0.04 0.09 0.06 -0.04 1.46 1.61 1o3uA1 LYS 77 HD2 0.06 0.10 0.13 -0.04 1.69 1.93 1o3uA1 LYS 77 HD3 0.05 -0.05 0.03 -0.04 1.68 1.67 1o3uA1 LYS 77 HE2 0.04 0.02 -0.06 -0.04 2.99 2.94 1o3uA1 LYS 77 HE3 0.05 -0.06 -0.08 -0.04 2.99 2.86 1o3uA1 ALA 78 H 0.02 0.03 0.15 -0.55 8.40 8.05 1o3uA1 ALA 78 HA 0.03 0.01 0.25 -0.75 4.34 3.88 1o3uA1 ALA 78 HB3 0.00 -0.01 0.10 -0.04 1.41 1.47 1o3uA1 CYS 79 H 0.03 0.08 0.09 -0.55 8.50 8.16 1o3uA1 CYS 79 HA 0.01 0.24 0.69 -0.75 4.58 4.76 1o3uA1 CYS 79 HB2 0.03 -0.04 0.11 -0.04 2.97 3.03 1o3uA1 CYS 79 HB3 -0.01 0.07 0.16 -0.04 2.97 3.14 1o3uA1 ASP 86 HA -0.07 0.00 0.22 -0.75 4.63 4.03 1o3uA1 ASP 86 HB2 -0.04 -0.00 0.05 -0.04 2.71 2.67 1o3uA1 ASP 86 HB3 -0.06 -0.01 0.06 -0.04 2.70 2.66 1o3uA1 ALA 87 H -0.07 0.18 0.09 -0.55 8.40 8.06 1o3uA1 ALA 87 HA -0.03 0.11 0.58 -0.75 4.34 4.24 1o3uA1 ALA 87 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.41 1o3uA1 LEU 88 H -0.09 0.09 -0.22 -0.55 8.37 7.60 1o3uA1 LEU 88 HA -0.03 0.12 0.71 -0.75 4.35 4.39 1o3uA1 LEU 88 HB2 -0.10 -0.01 -0.06 -0.04 1.64 1.43 1o3uA1 LEU 88 HB3 -0.03 -0.00 -0.18 -0.04 1.64 1.38 1o3uA1 LEU 88 HG -0.12 -0.03 -0.02 -0.04 1.64 1.42 1o3uA1 LEU 88 HD13 -0.07 0.01 -0.08 -0.04 0.93 0.75 1o3uA1 LEU 88 HD23 0.00 0.01 -0.02 -0.04 0.89 0.83 1o3uA1 PRO 89 HA -0.01 0.02 0.41 -0.51 4.44 4.36 1o3uA1 PRO 89 HB2 -0.00 0.01 0.03 -0.04 2.28 2.28 1o3uA1 PRO 89 HB3 -0.00 0.03 0.12 -0.04 2.02 2.12 1o3uA1 PRO 89 HG2 -0.00 0.00 0.10 -0.04 2.03 2.08 1o3uA1 PRO 89 HG3 -0.01 0.07 0.10 -0.04 2.03 2.15 1o3uA1 PRO 89 HD2 -0.00 0.01 0.18 -0.04 3.68 3.83 1o3uA1 PRO 89 HD3 -0.01 0.24 0.26 -0.04 3.65 4.10 1o3uA1 SER 90 H -0.01 0.12 0.18 -0.55 8.46 8.20 1o3uA1 SER 90 HA 0.00 0.05 0.61 -0.75 4.49 4.40 1o3uA1 SER 90 HB2 0.00 -0.00 0.14 -0.04 3.95 4.05 1o3uA1 SER 90 HB3 0.01 -0.00 -0.04 -0.04 3.93 3.85 1o3uA1 GLY 91 H 0.02 0.12 0.19 -0.55 8.43 8.22 1o3uA1 GLY 91 HA2 0.02 0.05 0.34 -0.51 4.01 3.91 1o3uA1 GLY 91 HA3 0.01 0.16 0.83 -0.51 4.01 4.51 1o3uA1 SER 92 H 0.02 0.17 0.14 -0.55 8.46 8.24 1o3uA1 SER 92 HA 0.03 0.01 0.36 -0.75 4.49 4.13 1o3uA1 SER 92 HB2 0.01 0.01 0.05 -0.04 3.95 3.98 1o3uA1 SER 92 HB3 0.01 0.01 0.13 -0.04 3.93 4.04 1o3uA1 PRO 93 HA 0.03 0.04 0.45 -0.51 4.44 4.44 1o3uA1 PRO 93 HB2 0.01 0.21 0.01 -0.04 2.28 2.46 1o3uA1 PRO 93 HB3 0.02 0.00 0.08 -0.04 2.02 2.07 1o3uA1 PRO 93 HG2 0.01 0.08 0.02 -0.04 2.03 2.09 1o3uA1 PRO 93 HG3 0.01 -0.00 0.04 -0.04 2.03 2.04 1o3uA1 PRO 93 HD2 0.01 0.27 -0.45 -0.04 3.68 3.47 1o3uA1 PRO 93 HD3 0.01 -0.01 0.04 -0.04 3.65 3.65 1o3uA1 ARG 94 H 0.01 0.42 -0.21 -0.55 8.46 8.14 1o3uA1 ARG 94 HA -0.00 0.04 0.35 -0.75 4.34 3.97 1o3uA1 ARG 94 HB2 -0.01 0.23 -0.15 -0.04 1.90 1.92 1o3uA1 ARG 94 HB3 0.02 -0.06 0.11 -0.04 1.80 1.83 1o3uA1 ARG 94 HG2 0.03 -0.06 -0.19 -0.04 1.67 1.41 1o3uA1 ARG 94 HG3 -0.05 -0.01 0.01 -0.04 1.67 1.58 1o3uA1 ARG 94 HD2 0.00 -0.09 0.01 -0.04 3.22 3.10 1o3uA1 ARG 94 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 1o3uA1 ASN 95 H 0.05 0.55 -0.03 -0.55 8.53 8.56 1o3uA1 ASN 95 HA 0.12 0.03 0.50 -0.75 4.76 4.65 1o3uA1 ASN 95 HB2 0.06 0.03 0.03 -0.04 2.88 2.95 1o3uA1 ASN 95 HB3 0.14 -0.01 0.03 -0.04 2.79 2.91 1o3uA1 ASN 95 HD21 0.05 -0.06 -0.00 -0.04 7.03 6.97 1o3uA1 ASN 95 HD22 0.05 -0.02 -0.14 -0.04 7.74 7.59 1o3uA1 ARG 96 H 0.03 0.64 -0.15 -0.55 8.46 8.42 1o3uA1 ARG 96 HA -0.04 0.01 0.55 -0.75 4.34 4.11 1o3uA1 ARG 96 HB2 0.02 0.19 0.20 -0.04 1.90 2.27 1o3uA1 ARG 96 HB3 -0.01 -0.05 0.02 -0.04 1.80 1.73 1o3uA1 ARG 96 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.63 1o3uA1 ARG 96 HG3 0.01 -0.01 0.07 -0.04 1.67 1.70 1o3uA1 ARG 96 HD2 0.00 -0.03 -0.00 -0.04 3.22 3.14 1o3uA1 ARG 96 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.12 1o3uA1 TYR 97 H 0.12 0.53 -0.12 -0.55 8.29 8.27 1o3uA1 TYR 97 HA -0.06 -0.01 0.37 -0.75 4.56 4.11 1o3uA1 TYR 97 HB2 -0.03 0.04 0.14 -0.04 3.06 3.17 1o3uA1 TYR 97 HB3 -0.04 0.14 0.19 -0.04 2.98 3.23 1o3uA1 TYR 97 HD2 -0.04 0.01 -0.29 -0.04 7.15 6.80 1o3uA1 TYR 97 HE2 -0.02 -0.00 -0.05 -0.04 6.85 6.74 1o3uA1 SER 98 H 0.08 0.55 -0.16 -0.55 8.46 8.38 1o3uA1 SER 98 HA 0.09 0.03 0.35 -0.75 4.49 4.20 1o3uA1 SER 98 HB2 -0.03 0.06 0.15 -0.04 3.95 4.10 1o3uA1 SER 98 HB3 0.07 -0.11 0.03 -0.04 3.93 3.87 1o3uA1 ARG 99 H -0.41 0.65 -0.08 -0.55 8.46 8.07 1o3uA1 ARG 99 HA -1.13 -0.01 0.54 -0.75 4.34 2.98 1o3uA1 ARG 99 HB2 -0.43 0.02 0.16 -0.04 1.90 1.61 1o3uA1 ARG 99 HB3 -0.23 0.11 0.23 -0.04 1.80 1.87 1o3uA1 ARG 99 HG2 -0.06 -0.01 -0.00 -0.04 1.67 1.56 1o3uA1 ARG 99 HG3 -0.13 -0.02 -0.22 -0.04 1.67 1.26 1o3uA1 ARG 99 HD2 -0.12 -0.08 0.10 -0.04 3.22 3.08 1o3uA1 ARG 99 HD3 0.15 0.05 0.03 -0.04 3.22 3.41 1o3uA1 ILE 100 H -0.21 0.62 -0.09 -0.55 8.25 8.03 1o3uA1 ILE 100 HA -0.15 0.00 0.48 -0.75 4.18 3.75 1o3uA1 ILE 100 HB -0.22 0.13 0.16 -0.04 1.89 1.92 1o3uA1 ILE 100 HG12 -0.10 -0.06 0.04 -0.04 1.49 1.32 1o3uA1 ILE 100 HG13 -0.12 0.08 0.11 -0.04 1.21 1.24 1o3uA1 ILE 100 HG23 -0.16 -0.02 -0.09 -0.04 0.93 0.62 1o3uA1 ILE 100 HD13 -0.09 -0.02 -0.05 -0.04 0.88 0.68 1o3uA1 GLU 101 H -0.23 0.57 -0.12 -0.55 8.60 8.27 1o3uA1 GLU 101 HA -0.20 -0.00 0.39 -0.75 4.29 3.72 1o3uA1 GLU 101 HB2 -0.29 0.06 0.12 -0.04 2.09 1.94 1o3uA1 GLU 101 HB3 -0.07 0.07 0.16 -0.04 1.99 2.11 1o3uA1 GLU 101 HG2 -0.03 -0.02 -0.16 -0.04 2.34 2.09 1o3uA1 GLU 101 HG3 -0.07 -0.04 0.03 -0.04 2.34 2.22 1o3uA1 ALA 102 H -0.16 0.60 -0.14 -0.55 8.40 8.15 1o3uA1 ALA 102 HA -0.02 0.02 0.41 -0.75 4.34 4.00 1o3uA1 ALA 102 HB3 0.04 0.01 0.12 -0.04 1.41 1.55 1o3uA1 GLU 103 H -0.12 0.62 -0.09 -0.55 8.60 8.46 1o3uA1 GLU 103 HA -0.05 -0.01 0.44 -0.75 4.29 3.92 1o3uA1 GLU 103 HB2 -0.11 0.14 0.21 -0.04 2.09 2.28 1o3uA1 GLU 103 HB3 -0.09 -0.05 -0.06 -0.04 1.99 1.74 1o3uA1 GLU 103 HG2 -0.03 -0.05 0.04 -0.04 2.34 2.26 1o3uA1 GLU 103 HG3 -0.05 0.06 0.05 -0.04 2.34 2.36 1o3uA1 ARG 104 H -0.20 0.67 -0.16 -0.55 8.46 8.22 1o3uA1 ARG 104 HA -0.37 -0.03 0.45 -0.75 4.34 3.64 1o3uA1 ARG 104 HB2 -0.25 0.15 0.15 -0.04 1.90 1.90 1o3uA1 ARG 104 HB3 -0.35 0.18 0.15 -0.04 1.80 1.74 1o3uA1 ARG 104 HG2 -0.80 -0.02 -0.09 -0.04 1.67 0.73 1o3uA1 ARG 104 HG3 -0.47 -0.07 0.04 -0.04 1.67 1.13 1o3uA1 ARG 104 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.10 1o3uA1 ARG 104 HD3 -0.13 -0.01 -0.02 -0.04 3.22 3.02 1o3uA1 LEU 105 H -0.24 0.57 -0.11 -0.55 8.37 8.05 1o3uA1 LEU 105 HA -0.29 0.01 0.42 -0.75 4.35 3.73 1o3uA1 LEU 105 HB2 -0.05 0.07 0.12 -0.04 1.64 1.74 1o3uA1 LEU 105 HB3 -0.00 -0.03 0.05 -0.04 1.64 1.61 1o3uA1 LEU 105 HG -0.12 0.27 0.09 -0.04 1.64 1.84 1o3uA1 LEU 105 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 1o3uA1 LEU 105 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.69 1o3uA1 VAL 106 H -0.08 0.59 -0.16 -0.55 8.24 8.04 1o3uA1 VAL 106 HA 0.02 0.00 0.54 -0.75 4.13 3.94 1o3uA1 VAL 106 HB -0.02 0.13 0.17 -0.04 2.12 2.36 1o3uA1 VAL 106 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 1o3uA1 VAL 106 HG23 0.05 0.03 -0.06 -0.04 0.95 0.93 1o3uA1 ASN 107 H -0.11 0.67 -0.07 -0.55 8.53 8.47 1o3uA1 ASN 107 HA 0.01 -0.01 0.49 -0.75 4.76 4.49 1o3uA1 ASN 107 HB2 -0.15 0.14 0.17 -0.04 2.88 3.00 1o3uA1 ASN 107 HB3 0.00 -0.08 0.01 -0.04 2.79 2.68 1o3uA1 ASN 107 HD21 -0.05 -0.05 -0.05 -0.04 7.03 6.85 1o3uA1 ASN 107 HD22 -0.07 -0.03 -0.03 -0.04 7.74 7.56 1o3uA1 TYR 108 H -0.13 0.64 -0.16 -0.55 8.29 8.09 1o3uA1 TYR 108 HA -0.16 -0.03 0.44 -0.75 4.56 4.05 1o3uA1 TYR 108 HB2 -0.06 0.15 0.15 -0.04 3.06 3.26 1o3uA1 TYR 108 HB3 -0.03 -0.09 -0.03 -0.04 2.98 2.79 1o3uA1 TYR 108 HD2 -0.29 -0.01 -0.02 -0.04 7.15 6.78 1o3uA1 TYR 108 HE2 -0.20 -0.02 -0.03 -0.04 6.85 6.55 1o3uA1 ALA 109 H 0.10 0.55 -0.18 -0.55 8.40 8.32 1o3uA1 ALA 109 HA 0.11 -0.02 0.45 -0.75 4.34 4.12 1o3uA1 ALA 109 HB3 0.07 0.03 0.18 -0.04 1.41 1.64 1o3uA1 GLU 110 H 0.06 0.68 -0.04 -0.55 8.60 8.75 1o3uA1 GLU 110 HA 0.06 -0.01 0.52 -0.75 4.29 4.10 1o3uA1 GLU 110 HB2 0.05 0.05 0.13 -0.04 2.09 2.27 1o3uA1 GLU 110 HB3 0.05 0.12 0.16 -0.04 1.99 2.29 1o3uA1 GLU 110 HG2 0.04 -0.01 -0.13 -0.04 2.34 2.20 1o3uA1 GLU 110 HG3 0.04 -0.06 0.05 -0.04 2.34 2.34 1o3uA1 LYS 111 H 0.10 0.68 -0.14 -0.55 8.42 8.51 1o3uA1 LYS 111 HA 0.09 -0.01 0.51 -0.75 4.32 4.15 1o3uA1 LYS 111 HB2 0.12 0.19 0.17 -0.04 1.87 2.31 1o3uA1 LYS 111 HB3 0.16 0.09 0.13 -0.04 1.79 2.13 1o3uA1 LYS 111 HG2 0.11 -0.06 -0.06 -0.04 1.46 1.42 1o3uA1 LYS 111 HG3 0.10 -0.03 0.05 -0.04 1.46 1.54 1o3uA1 LYS 111 HD2 0.14 0.04 -0.03 -0.04 1.69 1.79 1o3uA1 LYS 111 HD3 0.29 -0.00 -0.03 -0.04 1.68 1.89 1o3uA1 LYS 111 HE2 0.10 -0.04 -0.04 -0.04 2.99 2.96 1o3uA1 LYS 111 HE3 0.11 0.01 -0.03 -0.04 2.99 3.04 1o3uA1 ILE 112 H 0.11 0.58 -0.10 -0.55 8.25 8.29 1o3uA1 ILE 112 HA 0.11 -0.02 0.48 -0.75 4.18 4.00 1o3uA1 ILE 112 HB 0.10 0.13 0.21 -0.04 1.89 2.29 1o3uA1 ILE 112 HG12 0.02 -0.06 0.02 -0.04 1.49 1.43 1o3uA1 ILE 112 HG13 0.09 0.06 0.07 -0.04 1.21 1.40 1o3uA1 ILE 112 HG23 0.11 -0.02 -0.08 -0.04 0.93 0.90 1o3uA1 ILE 112 HD13 0.09 -0.01 -0.07 -0.04 0.88 0.84 1o3uA1 ILE 113 H 0.09 0.73 -0.03 -0.55 8.25 8.50 1o3uA1 ILE 113 HA 0.06 -0.02 0.49 -0.75 4.18 3.97 1o3uA1 ILE 113 HB 0.06 0.12 0.18 -0.04 1.89 2.21 1o3uA1 ILE 113 HG12 0.06 -0.05 -0.00 -0.04 1.49 1.45 1o3uA1 ILE 113 HG13 0.07 0.10 0.00 -0.04 1.21 1.35 1o3uA1 ILE 113 HG23 0.03 -0.02 -0.13 -0.04 0.93 0.76 1o3uA1 ILE 113 HD13 0.05 -0.03 -0.17 -0.04 0.88 0.70 1o3uA1 ARG 114 H 0.08 0.60 -0.16 -0.55 8.46 8.43 1o3uA1 ARG 114 HA 0.02 -0.00 0.38 -0.75 4.34 3.98 1o3uA1 ARG 114 HB2 0.07 0.10 0.19 -0.04 1.90 2.22 1o3uA1 ARG 114 HB3 0.04 -0.05 0.06 -0.04 1.80 1.80 1o3uA1 ARG 114 HG2 0.02 -0.05 0.02 -0.04 1.67 1.62 1o3uA1 ARG 114 HG3 0.04 0.16 0.08 -0.04 1.67 1.91 1o3uA1 ARG 114 HD2 0.05 0.00 -0.09 -0.04 3.22 3.14 1o3uA1 ARG 114 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.17 1o3uA1 PHE 115 H 0.20 0.59 -0.09 -0.55 8.34 8.49 1o3uA1 PHE 115 HA -0.02 -0.00 0.48 -0.75 4.62 4.32 1o3uA1 PHE 115 HB2 0.00 -0.01 0.13 -0.04 3.15 3.24 1o3uA1 PHE 115 HB3 0.00 0.12 0.20 -0.04 3.06 3.34 1o3uA1 PHE 115 HD2 -0.02 0.00 -0.06 -0.04 7.28 7.16 1o3uA1 PHE 115 HE2 -0.02 0.00 -0.03 -0.04 7.38 7.29 1o3uA1 PHE 115 HZ -0.01 0.24 0.04 -0.04 7.32 7.55 1o3uA1 CYS 116 H 0.15 0.70 -0.05 -0.55 8.50 8.76 1o3uA1 CYS 116 HA -0.17 0.01 0.53 -0.75 4.58 4.20 1o3uA1 CYS 116 HB2 0.03 0.10 0.14 -0.04 2.97 3.19 1o3uA1 CYS 116 HB3 -0.03 -0.00 -0.00 -0.04 2.97 2.90 1o3uA1 GLU 117 H -0.05 0.65 -0.09 -0.55 8.60 8.57 1o3uA1 GLU 117 HA -0.14 -0.01 0.47 -0.75 4.29 3.86 1o3uA1 GLU 117 HB2 -0.05 0.10 0.20 -0.04 2.09 2.30 1o3uA1 GLU 117 HB3 -0.07 -0.04 0.00 -0.04 1.99 1.84 1o3uA1 GLU 117 HG2 -0.07 -0.05 0.03 -0.04 2.34 2.20 1o3uA1 GLU 117 HG3 -0.04 0.13 0.05 -0.04 2.34 2.44 1o3uA1 ASP 118 H -0.14 0.58 -0.13 -0.55 8.40 8.17 1o3uA1 ASP 118 HA -0.12 -0.01 0.38 -0.75 4.63 4.11 1o3uA1 ASP 118 HB2 -0.25 0.14 0.22 -0.04 2.71 2.78 1o3uA1 ASP 118 HB3 -0.16 -0.05 0.02 -0.04 2.70 2.46 1o3uA1 LEU 119 H -0.42 0.61 -0.11 -0.55 8.37 7.90 1o3uA1 LEU 119 HA -0.37 0.02 0.52 -0.75 4.35 3.77 1o3uA1 LEU 119 HB2 -0.54 0.12 0.23 -0.04 1.64 1.42 1o3uA1 LEU 119 HB3 -0.47 -0.00 0.01 -0.04 1.64 1.14 1o3uA1 LEU 119 HG -0.82 -0.01 0.01 -0.04 1.64 0.78 1o3uA1 LEU 119 HD13 -0.46 -0.01 -0.05 -0.04 0.93 0.36 1o3uA1 LEU 119 HD23 -0.71 -0.01 0.01 -0.04 0.89 0.13 1o3uA1 LEU 120 H -0.23 0.72 -0.00 -0.55 8.37 8.31 1o3uA1 LEU 120 HA -0.15 -0.01 0.41 -0.75 4.35 3.85 1o3uA1 LEU 120 HB2 -0.23 0.08 0.16 -0.04 1.64 1.62 1o3uA1 LEU 120 HB3 -0.28 -0.05 0.06 -0.04 1.64 1.33 1o3uA1 LEU 120 HG -0.17 0.07 0.05 -0.04 1.64 1.55 1o3uA1 LEU 120 HD13 -0.24 -0.04 -0.13 -0.04 0.93 0.48 1o3uA1 LEU 120 HD23 -0.01 0.00 0.00 -0.04 0.89 0.84 1o3uA1 SER 121 H -0.15 0.46 -0.36 -0.55 8.46 7.86 1o3uA1 SER 121 HA -0.08 0.01 0.41 -0.75 4.49 4.08 1o3uA1 SER 121 HB2 -0.10 0.16 0.08 -0.04 3.95 4.05 1o3uA1 SER 121 HB3 -0.06 -0.09 0.06 -0.04 3.93 3.80 1o3uA1 ARG 122 H -0.13 0.39 -0.47 -0.55 8.46 7.70 1o3uA1 ARG 122 HA -0.05 0.12 0.84 -0.75 4.34 4.49 1o3uA1 ARG 122 HB2 -0.13 0.15 0.15 -0.04 1.90 2.02 1o3uA1 ARG 122 HB3 -0.07 -0.07 0.07 -0.04 1.80 1.69 1o3uA1 ARG 122 HG2 -0.05 -0.05 0.03 -0.04 1.67 1.55 1o3uA1 ARG 122 HG3 -0.08 -0.00 -0.14 -0.04 1.67 1.41 1o3uA1 ILE 123 H -0.09 0.24 -0.12 -0.55 8.25 7.73 1o3uA1 ILE 123 HA -0.00 0.15 0.67 -0.75 4.18 4.25 1o3uA1 ILE 123 HB 0.03 -0.01 0.06 -0.04 1.89 1.93 1o3uA1 ILE 123 HG12 -0.12 0.08 0.05 -0.04 1.49 1.46 1o3uA1 ILE 123 HG13 -0.02 0.01 0.07 -0.04 1.21 1.23 1o3uA1 ILE 123 HG23 -0.09 0.02 -0.11 -0.04 0.93 0.71 1o3uA1 ILE 123 HD13 -0.17 -0.02 -0.05 -0.04 0.88 0.60