============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 8 1.040 33.342 15.335 -9.134 -99.200 -91.000 TRP6 8 1.020 33.337 14.224 -7.042 -99.200 -91.000 HIS 13 0.900 38.365 27.065 -3.319 -99.200 -91.000 TRP 15 1.040 39.367 17.073 1.366 -99.200 -91.000 TRP6 15 1.020 37.814 16.391 3.005 -99.200 -91.000 HIS 25 0.900 39.262 21.447 9.090 -99.200 -91.000 PHE 34 1.000 32.304 9.826 18.662 -99.200 -91.000 HIS 37 0.900 22.812 11.967 15.045 -99.200 -91.000 PHE 44 1.000 34.164 5.083 16.389 -99.200 -91.000 PHE 47 1.000 38.116 6.680 19.662 -99.200 -91.000 HIS 49 0.900 37.484 5.500 27.387 -99.200 -91.000 HIS 65 0.900 39.111 6.099 13.699 -99.200 -91.000 HIS 82 0.900 36.438 8.505 -12.696 -99.200 -91.000 HIS 83 0.900 33.544 6.491 -5.246 -99.200 -91.000 HIS 94 0.900 34.235 1.394 8.183 -99.200 -91.000 HIS 98 0.900 35.634 -1.509 11.964 -99.200 -91.000 TYR 104 0.840 24.875 4.240 14.110 -99.200 -91.000 PHE 107 1.000 22.373 9.211 12.777 -99.200 -91.000 HIS 114 0.900 27.280 22.207 13.226 -99.200 -91.000 HIS 117 0.900 26.800 26.927 7.584 -99.200 -91.000 HIS 120 0.900 37.141 25.687 6.157 -99.200 -91.000 PHE 124 1.000 30.040 23.403 3.177 -99.200 -91.000 PHE 139 1.000 31.721 7.342 1.848 -99.200 -91.000 TYR 147 0.840 27.716 -1.099 4.674 -99.200 -91.000 TYR 152 0.840 25.844 -4.071 7.913 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mloA1 MET 0 HA -0.00 -0.06 0.06 -0.75 4.52 3.76 1mloA1 MET 0 HB2 -0.02 -0.02 -0.04 -0.04 2.15 2.02 1mloA1 MET 0 HB3 -0.01 -0.02 0.03 -0.04 2.03 1.99 1mloA1 MET 0 HG2 0.00 0.01 0.01 -0.04 2.63 2.62 1mloA1 MET 0 HG3 0.02 -0.02 -0.01 -0.04 2.56 2.50 1mloA1 MET 0 HE3 -0.03 0.01 -0.03 -0.04 2.10 2.01 1mloA1 VAL 1 H -0.01 0.16 0.06 -0.55 8.24 7.90 1mloA1 VAL 1 HA 0.05 0.15 0.27 -0.75 4.13 3.85 1mloA1 VAL 1 HB 0.02 -0.08 0.09 -0.04 2.12 2.10 1mloA1 VAL 1 HG13 0.06 0.04 0.01 -0.04 0.97 1.05 1mloA1 VAL 1 HG23 0.01 0.03 -0.19 -0.04 0.95 0.76 1mloA1 LEU 2 H 0.08 0.19 0.02 -0.55 8.37 8.11 1mloA1 LEU 2 HA -0.18 0.12 0.92 -0.75 4.35 4.46 1mloA1 LEU 2 HB2 -0.59 0.04 0.06 -0.04 1.64 1.12 1mloA1 LEU 2 HB3 -0.99 0.01 -0.03 -0.04 1.64 0.59 1mloA1 LEU 2 HG -0.44 -0.01 -0.00 -0.04 1.64 1.14 1mloA1 LEU 2 HD13 -0.25 -0.00 -0.30 -0.04 0.93 0.34 1mloA1 LEU 2 HD23 -1.40 0.00 -0.11 -0.04 0.89 -0.66 1mloA1 SER 3 H -0.12 0.07 0.14 -0.55 8.46 8.01 1mloA1 SER 3 HA 0.06 0.25 0.67 -0.75 4.49 4.72 1mloA1 SER 3 HB2 0.02 -0.01 0.15 -0.04 3.95 4.07 1mloA1 SER 3 HB3 -0.02 0.14 0.11 -0.04 3.93 4.13 1mloA1 GLU 4 H 0.09 0.20 0.17 -0.55 8.60 8.52 1mloA1 GLU 4 HA 0.32 0.16 0.18 -0.75 4.29 4.20 1mloA1 GLU 4 HB2 0.12 0.09 0.10 -0.04 2.09 2.36 1mloA1 GLU 4 HB3 0.08 -0.03 0.11 -0.04 1.99 2.11 1mloA1 GLU 4 HG2 0.07 0.04 -0.04 -0.04 2.34 2.37 1mloA1 GLU 4 HG3 0.10 -0.04 -0.28 -0.04 2.34 2.08 1mloA1 GLY 5 H 0.04 0.07 -0.12 -0.55 8.43 7.87 1mloA1 GLY 5 HA2 0.04 0.13 0.46 -0.51 4.01 4.12 1mloA1 GLY 5 HA3 0.01 0.07 0.31 -0.51 4.01 3.90 1mloA1 GLU 6 H -0.05 0.10 -0.33 -0.55 8.60 7.77 1mloA1 GLU 6 HA -0.09 0.06 0.29 -0.75 4.29 3.80 1mloA1 GLU 6 HB2 -0.29 0.07 0.12 -0.04 2.09 1.95 1mloA1 GLU 6 HB3 -0.33 0.07 -0.01 -0.04 1.99 1.67 1mloA1 GLU 6 HG2 -0.12 0.05 0.02 -0.04 2.34 2.25 1mloA1 GLU 6 HG3 -0.09 -0.09 0.01 -0.04 2.34 2.13 1mloA1 TRP 7 H -0.11 0.49 -0.05 -0.55 7.97 7.75 1mloA1 TRP 7 HA 0.01 0.04 0.59 -0.75 4.62 4.50 1mloA1 TRP 7 HB2 0.01 0.07 0.11 -0.04 3.23 3.38 1mloA1 TRP 7 HB3 0.01 0.02 -0.01 -0.04 3.23 3.21 1mloA1 TRP 7 HD1 -0.00 -0.03 -0.26 -0.04 7.22 6.89 1mloA1 TRP 7 HE1 -0.04 0.08 -0.05 -0.04 10.20 10.15 1mloA1 TRP 7 HE3 -0.03 -0.04 0.12 -0.04 7.59 7.60 1mloA1 TRP 7 HZ2 -0.05 0.05 -0.20 -0.04 7.44 7.20 1mloA1 TRP 7 HZ3 -0.07 -0.00 0.08 -0.04 7.13 7.09 1mloA1 TRP 7 HH2 0.00 0.03 0.01 -0.04 7.19 7.19 1mloA1 GLN 8 H 0.16 0.48 -0.31 -0.55 8.47 8.26 1mloA1 GLN 8 HA 0.16 0.04 0.39 -0.75 4.36 4.20 1mloA1 GLN 8 HB2 0.07 0.12 0.12 -0.04 2.15 2.41 1mloA1 GLN 8 HB3 0.07 -0.03 -0.12 -0.04 2.02 1.90 1mloA1 GLN 8 HG2 0.11 0.26 0.06 -0.04 2.40 2.79 1mloA1 GLN 8 HG3 0.06 -0.06 -0.02 -0.04 2.39 2.34 1mloA1 GLN 8 HE21 0.08 0.02 -0.03 -0.04 6.97 6.99 1mloA1 GLN 8 HE22 0.10 0.01 -0.03 -0.04 7.69 7.73 1mloA1 LEU 9 H 0.06 0.44 -0.07 -0.55 8.37 8.25 1mloA1 LEU 9 HA 0.10 0.05 0.67 -0.75 4.35 4.43 1mloA1 LEU 9 HB2 0.01 0.12 0.18 -0.04 1.64 1.90 1mloA1 LEU 9 HB3 0.04 -0.07 0.09 -0.04 1.64 1.67 1mloA1 LEU 9 HG 0.00 0.17 0.07 -0.04 1.64 1.83 1mloA1 LEU 9 HD13 -0.03 -0.05 -0.22 -0.04 0.93 0.59 1mloA1 LEU 9 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 1mloA1 VAL 10 H 0.11 0.41 -0.29 -0.55 8.24 7.92 1mloA1 VAL 10 HA 0.17 0.03 0.29 -0.75 4.13 3.87 1mloA1 VAL 10 HB 0.20 0.12 0.24 -0.04 2.12 2.64 1mloA1 VAL 10 HG13 0.14 -0.01 -0.08 -0.04 0.97 0.98 1mloA1 VAL 10 HG23 -0.10 0.03 -0.15 -0.04 0.95 0.69 1mloA1 LEU 11 H 0.21 0.60 -0.02 -0.55 8.37 8.61 1mloA1 LEU 11 HA 0.22 0.01 -0.01 -0.75 4.35 3.82 1mloA1 LEU 11 HB2 0.16 0.06 0.18 -0.04 1.64 2.00 1mloA1 LEU 11 HB3 0.13 -0.03 0.12 -0.04 1.64 1.82 1mloA1 LEU 11 HG 0.26 0.05 0.06 -0.04 1.64 1.97 1mloA1 LEU 11 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 1mloA1 LEU 11 HD23 0.02 0.01 -0.18 -0.04 0.89 0.71 1mloA1 HIS 12 H 0.23 0.31 -0.54 -0.55 8.41 7.87 1mloA1 HIS 12 HA 0.06 0.01 -0.04 -0.75 4.63 3.91 1mloA1 HIS 12 HB2 0.06 0.04 0.13 -0.04 3.26 3.45 1mloA1 HIS 12 HB3 0.07 0.08 0.24 -0.04 3.20 3.54 1mloA1 HIS 12 HD2 0.05 0.04 -0.01 -0.04 6.97 7.01 1mloA1 HIS 12 HE1 0.02 -0.01 -0.00 -0.04 7.75 7.71 1mloA1 VAL 13 H 0.17 0.43 -0.04 -0.55 8.24 8.25 1mloA1 VAL 13 HA -0.18 0.04 0.44 -0.75 4.13 3.68 1mloA1 VAL 13 HB 0.21 0.15 0.20 -0.04 2.12 2.63 1mloA1 VAL 13 HG13 0.25 0.02 0.08 -0.04 0.97 1.27 1mloA1 VAL 13 HG23 -0.11 -0.04 0.03 -0.04 0.95 0.79 1mloA1 TRP 14 H 0.25 0.52 -0.20 -0.55 7.97 7.99 1mloA1 TRP 14 HA -0.15 -0.04 0.09 -0.75 4.62 3.77 1mloA1 TRP 14 HB2 -0.01 0.12 0.00 -0.04 3.23 3.30 1mloA1 TRP 14 HB3 -0.03 0.08 -0.05 -0.04 3.23 3.19 1mloA1 TRP 14 HD1 -0.05 0.04 -0.16 -0.04 7.22 7.01 1mloA1 TRP 14 HE1 -0.06 -0.00 -0.03 -0.04 10.20 10.07 1mloA1 TRP 14 HE3 -0.06 0.02 -0.08 -0.04 7.59 7.43 1mloA1 TRP 14 HZ2 -0.07 0.14 0.03 -0.04 7.44 7.50 1mloA1 TRP 14 HZ3 -0.06 0.00 -0.08 -0.04 7.13 6.95 1mloA1 TRP 14 HH2 -0.07 -0.01 -0.05 -0.04 7.19 7.02 1mloA1 ALA 15 H 0.02 0.54 -0.20 -0.55 8.40 8.20 1mloA1 ALA 15 HA -0.06 0.01 0.57 -0.75 4.34 4.10 1mloA1 ALA 15 HB3 -0.07 0.04 0.10 -0.04 1.41 1.44 1mloA1 LYS 16 H -0.30 0.36 -0.32 -0.55 8.42 7.61 1mloA1 LYS 16 HA -0.18 0.04 0.44 -0.75 4.32 3.86 1mloA1 LYS 16 HB2 -0.72 0.14 0.18 -0.04 1.87 1.43 1mloA1 LYS 16 HB3 -0.26 -0.04 0.04 -0.04 1.79 1.49 1mloA1 LYS 16 HG2 -0.35 0.19 0.13 -0.04 1.46 1.39 1mloA1 LYS 16 HG3 -0.19 -0.06 0.04 -0.04 1.46 1.22 1mloA1 LYS 16 HD2 -0.08 -0.02 0.01 -0.04 1.69 1.56 1mloA1 LYS 16 HD3 -0.17 -0.02 -0.14 -0.04 1.68 1.30 1mloA1 LYS 16 HE2 -0.28 0.04 -0.01 -0.04 2.99 2.69 1mloA1 LYS 16 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.87 1mloA1 VAL 17 H -0.62 0.46 0.03 -0.55 8.24 7.56 1mloA1 VAL 17 HA -1.25 0.01 0.34 -0.75 4.13 2.47 1mloA1 VAL 17 HB -1.37 0.14 0.13 -0.04 2.12 0.98 1mloA1 VAL 17 HG13 -1.27 -0.03 -0.17 -0.04 0.97 -0.54 1mloA1 VAL 17 HG23 -0.62 0.03 -0.02 -0.04 0.95 0.30 1mloA1 GLU 18 H -0.56 0.56 -0.34 -0.55 8.60 7.72 1mloA1 GLU 18 HA -0.32 -0.06 0.32 -0.75 4.29 3.48 1mloA1 GLU 18 HB2 -0.18 0.16 0.13 -0.04 2.09 2.15 1mloA1 GLU 18 HB3 -0.11 -0.07 0.13 -0.04 1.99 1.89 1mloA1 GLU 18 HG2 -0.21 -0.09 -0.02 -0.04 2.34 1.98 1mloA1 GLU 18 HG3 -0.64 0.20 0.03 -0.04 2.34 1.89 1mloA1 ALA 19 H -0.19 0.51 -0.58 -0.55 8.40 7.60 1mloA1 ALA 19 HA -0.06 0.03 0.30 -0.75 4.34 3.85 1mloA1 ALA 19 HB3 -0.03 0.01 0.05 -0.04 1.41 1.39 1mloA1 ASP 20 H -0.09 0.55 -0.27 -0.55 8.40 8.04 1mloA1 ASP 20 HA -0.00 0.06 0.29 -0.75 4.63 4.22 1mloA1 ASP 20 HB2 0.03 0.14 0.01 -0.04 2.71 2.84 1mloA1 ASP 20 HB3 0.18 0.04 0.15 -0.04 2.70 3.04 1mloA1 VAL 21 H -0.04 0.22 -0.02 -0.55 8.24 7.85 1mloA1 VAL 21 HA -0.12 0.18 0.02 -0.75 4.13 3.46 1mloA1 VAL 21 HB -0.03 -0.03 0.09 -0.04 2.12 2.10 1mloA1 VAL 21 HG13 -0.04 -0.00 -0.08 -0.04 0.97 0.81 1mloA1 VAL 21 HG23 -0.12 0.06 -0.01 -0.04 0.95 0.83 1mloA1 ALA 22 H -0.01 0.11 -0.09 -0.55 8.40 7.87 1mloA1 ALA 22 HA -0.01 0.09 0.38 -0.75 4.34 4.05 1mloA1 ALA 22 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 1mloA1 GLY 23 H -0.00 0.14 -0.25 -0.55 8.43 7.78 1mloA1 GLY 23 HA2 -0.06 0.03 0.20 -0.51 4.01 3.67 1mloA1 GLY 23 HA3 -0.08 0.08 0.22 -0.51 4.01 3.73 1mloA1 HIS 24 H 0.11 0.58 -0.10 -0.55 8.41 8.46 1mloA1 HIS 24 HA -0.07 0.02 0.61 -0.75 4.63 4.44 1mloA1 HIS 24 HB2 -0.15 0.12 0.05 -0.04 3.26 3.24 1mloA1 HIS 24 HB3 -0.13 -0.07 -0.08 -0.04 3.20 2.88 1mloA1 HIS 24 HD2 -0.06 -0.04 -0.07 -0.04 6.97 6.76 1mloA1 HIS 24 HE1 0.01 0.02 -0.03 -0.04 7.75 7.70 1mloA1 GLY 25 H 0.02 0.67 -0.13 -0.55 8.43 8.45 1mloA1 GLY 25 HA2 0.00 0.01 0.42 -0.51 4.01 3.93 1mloA1 GLY 25 HA3 -0.01 0.03 0.15 -0.51 4.01 3.67 1mloA1 GLN 26 H -0.04 0.55 -0.18 -0.55 8.47 8.26 1mloA1 GLN 26 HA -0.08 0.00 0.35 -0.75 4.36 3.88 1mloA1 GLN 26 HB2 -0.05 0.12 0.12 -0.04 2.15 2.30 1mloA1 GLN 26 HB3 -0.06 0.07 0.09 -0.04 2.02 2.08 1mloA1 GLN 26 HG2 -0.06 -0.05 -0.15 -0.04 2.40 2.09 1mloA1 GLN 26 HG3 -0.07 -0.04 -0.08 -0.04 2.39 2.16 1mloA1 GLN 26 HE21 -0.04 0.02 0.03 -0.04 6.97 6.95 1mloA1 GLN 26 HE22 -0.05 0.04 0.02 -0.04 7.69 7.66 1mloA1 ASP 27 H -0.08 0.57 -0.05 -0.55 8.40 8.30 1mloA1 ASP 27 HA -0.06 -0.02 0.42 -0.75 4.63 4.21 1mloA1 ASP 27 HB2 -0.09 0.12 0.15 -0.04 2.71 2.85 1mloA1 ASP 27 HB3 -0.05 -0.04 -0.08 -0.04 2.70 2.49 1mloA1 ILE 28 H -0.04 0.57 -0.27 -0.55 8.25 7.96 1mloA1 ILE 28 HA -0.02 0.05 0.60 -0.75 4.18 4.06 1mloA1 ILE 28 HB -0.01 0.11 0.09 -0.04 1.89 2.04 1mloA1 ILE 28 HG12 0.05 -0.02 -0.15 -0.04 1.49 1.34 1mloA1 ILE 28 HG13 0.03 -0.00 -0.00 -0.04 1.21 1.19 1mloA1 ILE 28 HG23 0.00 -0.03 -0.26 -0.04 0.93 0.61 1mloA1 ILE 28 HD13 0.08 -0.01 -0.10 -0.04 0.88 0.81 1mloA1 LEU 29 H -0.13 0.58 -0.08 -0.55 8.37 8.19 1mloA1 LEU 29 HA -0.46 0.02 0.55 -0.75 4.35 3.71 1mloA1 LEU 29 HB2 -0.20 0.17 0.17 -0.04 1.64 1.74 1mloA1 LEU 29 HB3 -0.47 -0.06 -0.02 -0.04 1.64 1.05 1mloA1 LEU 29 HG -0.11 0.07 0.08 -0.04 1.64 1.63 1mloA1 LEU 29 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.76 1mloA1 LEU 29 HD23 -0.25 -0.01 -0.02 -0.04 0.89 0.57 1mloA1 ILE 30 H -0.14 0.57 -0.20 -0.55 8.25 7.93 1mloA1 ILE 30 HA 0.01 -0.00 0.35 -0.75 4.18 3.78 1mloA1 ILE 30 HB -0.06 0.12 0.12 -0.04 1.89 2.02 1mloA1 ILE 30 HG12 -0.01 -0.09 -0.04 -0.04 1.49 1.31 1mloA1 ILE 30 HG13 -0.05 -0.00 -0.07 -0.04 1.21 1.04 1mloA1 ILE 30 HG23 -0.03 -0.02 -0.14 -0.04 0.93 0.70 1mloA1 ILE 30 HD13 -0.05 0.01 -0.20 -0.04 0.88 0.59 1mloA1 ARG 31 H -0.09 0.62 -0.14 -0.55 8.46 8.30 1mloA1 ARG 31 HA -0.10 -0.03 0.44 -0.75 4.34 3.89 1mloA1 ARG 31 HB2 -0.05 0.03 0.19 -0.04 1.90 2.03 1mloA1 ARG 31 HB3 -0.05 0.15 0.29 -0.04 1.80 2.15 1mloA1 ARG 31 HG2 -0.08 -0.02 0.06 -0.04 1.67 1.59 1mloA1 ARG 31 HG3 -0.02 -0.06 0.06 -0.04 1.67 1.60 1mloA1 ARG 31 HD2 -0.17 -0.01 -0.06 -0.04 3.22 2.94 1mloA1 ARG 31 HD3 -0.14 -0.06 0.14 -0.04 3.22 3.12 1mloA1 LEU 32 H -0.16 0.52 -0.37 -0.55 8.37 7.82 1mloA1 LEU 32 HA 0.04 -0.00 0.10 -0.75 4.35 3.73 1mloA1 LEU 32 HB2 -0.08 0.00 0.04 -0.04 1.64 1.57 1mloA1 LEU 32 HB3 -0.42 0.12 0.10 -0.04 1.64 1.39 1mloA1 LEU 32 HG 0.08 0.02 -0.42 -0.04 1.64 1.27 1mloA1 LEU 32 HD13 0.14 -0.02 -0.21 -0.04 0.93 0.80 1mloA1 LEU 32 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.75 1mloA1 PHE 33 H -0.20 0.63 -0.07 -0.55 8.34 8.15 1mloA1 PHE 33 HA -0.00 0.02 0.41 -0.75 4.62 4.30 1mloA1 PHE 33 HB2 -0.06 0.02 0.13 -0.04 3.15 3.20 1mloA1 PHE 33 HB3 -0.04 -0.03 0.05 -0.04 3.06 2.99 1mloA1 PHE 33 HD2 -0.05 -0.05 -0.17 -0.04 7.28 6.98 1mloA1 PHE 33 HE2 -0.10 -0.02 -0.16 -0.04 7.38 7.06 1mloA1 PHE 33 HZ -0.76 -0.03 -0.07 -0.04 7.32 6.41 1mloA1 LYS 34 H 0.03 0.62 -0.18 -0.55 8.42 8.34 1mloA1 LYS 34 HA -0.01 0.01 0.09 -0.75 4.32 3.66 1mloA1 LYS 34 HB2 -0.06 0.09 0.06 -0.04 1.87 1.92 1mloA1 LYS 34 HB3 -0.06 -0.05 -0.08 -0.04 1.79 1.55 1mloA1 LYS 34 HG2 -0.01 -0.05 -0.08 -0.04 1.46 1.27 1mloA1 LYS 34 HG3 -0.00 0.14 -0.02 -0.04 1.46 1.54 1mloA1 LYS 34 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.55 1mloA1 LYS 34 HD3 -0.03 -0.10 -0.04 -0.04 1.68 1.46 1mloA1 LYS 34 HE2 -0.07 0.09 -0.07 -0.04 2.99 2.90 1mloA1 LYS 34 HE3 -0.06 0.00 -0.04 -0.04 2.99 2.85 1mloA1 SER 35 H -0.09 0.56 -0.02 -0.55 8.46 8.37 1mloA1 SER 35 HA -0.25 0.03 0.73 -0.75 4.49 4.25 1mloA1 SER 35 HB2 -0.11 0.08 -0.01 -0.04 3.95 3.87 1mloA1 SER 35 HB3 -0.66 -0.08 -0.27 -0.04 3.93 2.88 1mloA1 HIS 36 H -0.04 0.69 -0.08 -0.55 8.41 8.44 1mloA1 HIS 36 HA -0.17 0.12 0.09 -0.75 4.63 3.92 1mloA1 HIS 36 HB2 -0.20 0.02 0.22 -0.04 3.26 3.27 1mloA1 HIS 36 HB3 -0.38 -0.12 0.08 -0.04 3.20 2.73 1mloA1 HIS 36 HD2 -0.22 0.03 -0.11 -0.04 6.97 6.63 1mloA1 HIS 36 HE1 -0.44 -0.03 0.00 -0.04 7.75 7.23 1mloA1 PRO 37 HA 0.05 0.15 0.13 -0.51 4.44 4.27 1mloA1 PRO 37 HB2 0.00 -0.04 0.01 -0.04 2.28 2.22 1mloA1 PRO 37 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 1mloA1 PRO 37 HG2 -0.03 -0.02 0.04 -0.04 2.03 1.97 1mloA1 PRO 37 HG3 -0.03 0.17 0.09 -0.04 2.03 2.23 1mloA1 PRO 37 HD2 -0.07 0.07 -0.09 -0.04 3.68 3.55 1mloA1 PRO 37 HD3 -0.10 0.14 -0.58 -0.04 3.65 3.07 1mloA1 GLU 38 H 0.04 0.13 -0.30 -0.55 8.60 7.92 1mloA1 GLU 38 HA 0.07 0.08 0.46 -0.75 4.29 4.14 1mloA1 GLU 38 HB2 0.17 0.02 0.06 -0.04 2.09 2.30 1mloA1 GLU 38 HB3 0.11 0.01 0.07 -0.04 1.99 2.13 1mloA1 GLU 38 HG2 -0.05 0.06 -0.12 -0.04 2.34 2.18 1mloA1 GLU 38 HG3 0.27 -0.01 -0.07 -0.04 2.34 2.49 1mloA1 THR 39 H 0.02 0.70 -0.12 -0.55 8.28 8.33 1mloA1 THR 39 HA -0.12 0.03 0.25 -0.75 4.39 3.80 1mloA1 THR 39 HB 0.18 -0.06 0.04 -0.04 4.32 4.44 1mloA1 THR 39 HG23 -0.39 -0.01 0.03 -0.04 1.22 0.81 1mloA1 LEU 40 H 0.07 0.50 -0.47 -0.55 8.37 7.92 1mloA1 LEU 40 HA -0.16 -0.02 0.13 -0.75 4.35 3.55 1mloA1 LEU 40 HB2 -0.39 -0.06 0.11 -0.04 1.64 1.26 1mloA1 LEU 40 HB3 -0.11 0.21 0.18 -0.04 1.64 1.88 1mloA1 LEU 40 HG -0.17 0.01 -0.01 -0.04 1.64 1.43 1mloA1 LEU 40 HD13 -0.80 0.01 -0.04 -0.04 0.93 0.06 1mloA1 LEU 40 HD23 -0.26 0.02 0.03 -0.04 0.89 0.63 1mloA1 GLU 41 H 0.08 0.37 -0.32 -0.55 8.60 8.17 1mloA1 GLU 41 HA 0.05 0.02 0.20 -0.75 4.29 3.81 1mloA1 GLU 41 HB2 0.12 0.20 -0.03 -0.04 2.09 2.34 1mloA1 GLU 41 HB3 0.07 -0.05 -0.03 -0.04 1.99 1.95 1mloA1 GLU 41 HG2 0.04 -0.02 0.03 -0.04 2.34 2.35 1mloA1 GLU 41 HG3 0.05 0.05 0.11 -0.04 2.34 2.51 1mloA1 LYS 42 H 0.18 0.47 -0.35 -0.55 8.42 8.16 1mloA1 LYS 42 HA 0.03 0.14 0.87 -0.75 4.32 4.60 1mloA1 LYS 42 HB2 0.02 0.07 0.04 -0.04 1.87 1.96 1mloA1 LYS 42 HB3 -0.12 -0.01 0.07 -0.04 1.79 1.68 1mloA1 LYS 42 HG2 0.27 -0.03 -0.01 -0.04 1.46 1.65 1mloA1 LYS 42 HG3 0.38 -0.09 0.02 -0.04 1.46 1.73 1mloA1 LYS 42 HD2 0.04 0.15 0.05 -0.04 1.69 1.89 1mloA1 LYS 42 HD3 0.05 -0.01 0.11 -0.04 1.68 1.80 1mloA1 LYS 42 HE2 0.15 -0.09 0.01 -0.04 2.99 3.02 1mloA1 LYS 42 HE3 0.11 -0.10 0.07 -0.04 2.99 3.03 1mloA1 PHE 43 H 0.28 0.58 -0.23 -0.55 8.34 8.42 1mloA1 PHE 43 HA -0.12 0.19 0.93 -0.75 4.62 4.86 1mloA1 PHE 43 HB2 -0.00 0.17 0.17 -0.04 3.15 3.44 1mloA1 PHE 43 HB3 -0.38 -0.23 0.00 -0.04 3.06 2.41 1mloA1 PHE 43 HD2 -0.05 0.06 -0.05 -0.04 7.28 7.19 1mloA1 PHE 43 HE2 0.17 -0.00 -0.09 -0.04 7.38 7.41 1mloA1 PHE 43 HZ 0.31 -0.02 -0.09 -0.04 7.32 7.49 1mloA1 ASP 44 H -0.06 0.32 -0.03 -0.55 8.40 8.08 1mloA1 ASP 44 HA 0.00 0.10 0.07 -0.75 4.63 4.04 1mloA1 ASP 44 HB2 -0.05 -0.00 0.17 -0.04 2.71 2.79 1mloA1 ASP 44 HB3 -0.03 -0.01 0.15 -0.04 2.70 2.76 1mloA1 ARG 45 H -0.17 0.02 -0.62 -0.55 8.46 7.13 1mloA1 ARG 45 HA -0.12 0.06 -0.15 -0.75 4.34 3.38 1mloA1 ARG 45 HB2 -0.26 -0.00 -0.00 -0.04 1.90 1.59 1mloA1 ARG 45 HB3 -0.79 0.00 -0.10 -0.04 1.80 0.87 1mloA1 ARG 45 HG2 -0.50 -0.03 -0.19 -0.04 1.67 0.91 1mloA1 ARG 45 HG3 -0.15 0.00 -0.02 -0.04 1.67 1.47 1mloA1 ARG 45 HD2 -0.12 0.02 -0.04 -0.04 3.22 3.04 1mloA1 ARG 45 HD3 -0.32 0.02 -0.07 -0.04 3.22 2.81 1mloA1 PHE 46 H -0.19 0.38 -0.09 -0.55 8.34 7.89 1mloA1 PHE 46 HA 0.07 0.16 1.02 -0.75 4.62 5.11 1mloA1 PHE 46 HB2 -0.21 0.12 -0.06 -0.04 3.15 2.96 1mloA1 PHE 46 HB3 -0.23 -0.05 0.10 -0.04 3.06 2.84 1mloA1 PHE 46 HD2 -0.32 0.07 -0.02 -0.04 7.28 6.97 1mloA1 PHE 46 HE2 -0.18 -0.03 -0.19 -0.04 7.38 6.94 1mloA1 PHE 46 HZ -0.01 0.04 -0.11 -0.04 7.32 7.20 1mloA1 LYS 47 H 0.07 0.51 0.02 -0.55 8.42 8.47 1mloA1 LYS 47 HA -0.02 0.06 0.47 -0.75 4.32 4.08 1mloA1 LYS 47 HB2 0.06 0.16 -0.00 -0.04 1.87 2.05 1mloA1 LYS 47 HB3 0.08 -0.05 -0.31 -0.04 1.79 1.47 1mloA1 LYS 47 HG2 0.03 -0.05 -0.09 -0.04 1.46 1.31 1mloA1 LYS 47 HG3 0.03 0.04 -0.10 -0.04 1.46 1.39 1mloA1 LYS 47 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.61 1mloA1 LYS 47 HD3 0.03 0.07 -0.20 -0.04 1.68 1.54 1mloA1 LYS 47 HE2 0.03 0.11 0.01 -0.04 2.99 3.10 1mloA1 LYS 47 HE3 0.03 -0.04 -0.07 -0.04 2.99 2.87 1mloA1 HIS 48 H 0.35 0.06 -0.48 -0.55 8.41 7.80 1mloA1 HIS 48 HA -0.01 0.18 0.83 -0.75 4.63 4.87 1mloA1 HIS 48 HB2 0.00 -0.04 -0.06 -0.04 3.26 3.12 1mloA1 HIS 48 HB3 0.00 0.01 -0.02 -0.04 3.20 3.15 1mloA1 HIS 48 HD2 0.01 -0.04 -0.17 -0.04 6.97 6.72 1mloA1 HIS 48 HE1 0.11 0.09 0.07 -0.04 7.75 7.98 1mloA1 LEU 49 H -0.58 0.37 -0.21 -0.55 8.37 7.41 1mloA1 LEU 49 HA -0.31 -0.07 0.64 -0.75 4.35 3.85 1mloA1 LEU 49 HB2 -0.23 0.12 0.14 -0.04 1.64 1.63 1mloA1 LEU 49 HB3 -0.18 -0.11 0.01 -0.04 1.64 1.32 1mloA1 LEU 49 HG -0.39 0.07 0.17 -0.04 1.64 1.45 1mloA1 LEU 49 HD13 -0.12 -0.02 0.09 -0.04 0.93 0.84 1mloA1 LEU 49 HD23 -0.24 -0.01 -0.02 -0.04 0.89 0.58 1mloA1 LYS 50 H -0.09 0.01 0.12 -0.55 8.42 7.89 1mloA1 LYS 50 HA -0.07 0.36 1.04 -0.75 4.32 4.90 1mloA1 LYS 50 HB2 -0.03 -0.11 -0.02 -0.04 1.87 1.66 1mloA1 LYS 50 HB3 -0.03 -0.01 -0.04 -0.04 1.79 1.67 1mloA1 LYS 50 HG2 -0.02 0.02 -0.03 -0.04 1.46 1.39 1mloA1 LYS 50 HG3 -0.04 0.28 -0.17 -0.04 1.46 1.49 1mloA1 LYS 50 HD2 -0.00 -0.07 0.01 -0.04 1.69 1.58 1mloA1 LYS 50 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 1mloA1 LYS 50 HE2 0.03 0.11 0.01 -0.04 2.99 3.10 1mloA1 LYS 50 HE3 0.02 -0.05 0.00 -0.04 2.99 2.91 1mloA1 THR 51 H -0.05 0.01 0.10 -0.55 8.28 7.79 1mloA1 THR 51 HA -0.03 0.36 0.78 -0.75 4.39 4.74 1mloA1 THR 51 HB -0.02 -0.04 0.09 -0.04 4.32 4.31 1mloA1 THR 51 HG23 -0.02 0.06 -0.13 -0.04 1.22 1.08 1mloA1 GLU 52 H -0.03 0.25 0.15 -0.55 8.60 8.43 1mloA1 GLU 52 HA -0.02 0.12 0.04 -0.75 4.29 3.68 1mloA1 GLU 52 HB2 -0.02 0.10 0.08 -0.04 2.09 2.20 1mloA1 GLU 52 HB3 -0.02 0.00 0.11 -0.04 1.99 2.04 1mloA1 GLU 52 HG2 -0.03 -0.01 -0.19 -0.04 2.34 2.07 1mloA1 GLU 52 HG3 -0.03 -0.01 0.05 -0.04 2.34 2.31 1mloA1 ALA 53 H -0.02 0.07 -0.13 -0.55 8.40 7.76 1mloA1 ALA 53 HA -0.02 0.14 0.44 -0.75 4.34 4.14 1mloA1 ALA 53 HB3 -0.02 0.02 0.03 -0.04 1.41 1.41 1mloA1 GLU 54 H -0.03 0.06 -0.28 -0.55 8.60 7.80 1mloA1 GLU 54 HA -0.02 0.11 0.48 -0.75 4.29 4.10 1mloA1 GLU 54 HB2 -0.06 -0.05 0.14 -0.04 2.09 2.08 1mloA1 GLU 54 HB3 -0.07 0.05 -0.10 -0.04 1.99 1.83 1mloA1 GLU 54 HG2 -0.01 0.08 0.04 -0.04 2.34 2.40 1mloA1 GLU 54 HG3 -0.02 -0.04 0.02 -0.04 2.34 2.26 1mloA1 MET 55 H -0.05 0.48 -0.15 -0.55 8.47 8.21 1mloA1 MET 55 HA -0.08 0.03 0.64 -0.75 4.52 4.35 1mloA1 MET 55 HB2 -0.03 0.07 0.14 -0.04 2.15 2.28 1mloA1 MET 55 HB3 -0.02 -0.00 0.01 -0.04 2.03 1.98 1mloA1 MET 55 HG2 -0.05 -0.00 0.01 -0.04 2.63 2.55 1mloA1 MET 55 HG3 -0.07 -0.01 -0.07 -0.04 2.56 2.36 1mloA1 MET 55 HE3 -0.08 0.01 -0.25 -0.04 2.10 1.75 1mloA1 LYS 56 H -0.04 0.52 -0.09 -0.55 8.42 8.26 1mloA1 LYS 56 HA -0.05 0.01 0.04 -0.75 4.32 3.57 1mloA1 LYS 56 HB2 -0.03 0.06 0.22 -0.04 1.87 2.07 1mloA1 LYS 56 HB3 -0.03 -0.01 0.00 -0.04 1.79 1.71 1mloA1 LYS 56 HG2 -0.04 -0.02 0.01 -0.04 1.46 1.37 1mloA1 LYS 56 HG3 -0.04 -0.03 -0.01 -0.04 1.46 1.34 1mloA1 LYS 56 HD2 -0.03 0.03 -0.10 -0.04 1.69 1.55 1mloA1 LYS 56 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 1mloA1 LYS 56 HE2 -0.04 -0.00 -0.04 -0.04 2.99 2.87 1mloA1 LYS 56 HE3 -0.03 -0.03 -0.05 -0.04 2.99 2.83 1mloA1 ALA 57 H -0.03 0.19 -0.60 -0.55 8.40 7.42 1mloA1 ALA 57 HA -0.02 0.11 0.46 -0.75 4.34 4.13 1mloA1 ALA 57 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.43 1mloA1 SER 58 H -0.04 0.42 -0.27 -0.55 8.46 8.03 1mloA1 SER 58 HA 0.02 0.04 0.79 -0.75 4.49 4.58 1mloA1 SER 58 HB2 -0.01 0.13 0.21 -0.04 3.95 4.24 1mloA1 SER 58 HB3 -0.09 0.15 0.30 -0.04 3.93 4.25 1mloA1 GLU 59 H 0.03 0.22 0.25 -0.55 8.60 8.55 1mloA1 GLU 59 HA 0.00 0.14 0.46 -0.75 4.29 4.14 1mloA1 GLU 59 HB2 0.02 0.09 0.14 -0.04 2.09 2.30 1mloA1 GLU 59 HB3 0.04 -0.02 -0.16 -0.04 1.99 1.81 1mloA1 GLU 59 HG2 0.02 0.02 -0.01 -0.04 2.34 2.33 1mloA1 GLU 59 HG3 0.02 -0.06 0.06 -0.04 2.34 2.32 1mloA1 ASP 60 H 0.07 0.12 -0.04 -0.55 8.40 8.01 1mloA1 ASP 60 HA 0.13 0.10 0.67 -0.75 4.63 4.77 1mloA1 ASP 60 HB2 0.17 -0.00 0.09 -0.04 2.71 2.93 1mloA1 ASP 60 HB3 0.38 0.05 -0.27 -0.04 2.70 2.82 1mloA1 LEU 61 H -0.08 0.12 -0.20 -0.55 8.37 7.66 1mloA1 LEU 61 HA -0.70 0.08 0.60 -0.75 4.35 3.57 1mloA1 LEU 61 HB2 -0.59 -0.02 0.14 -0.04 1.64 1.14 1mloA1 LEU 61 HB3 -0.23 0.24 0.13 -0.04 1.64 1.74 1mloA1 LEU 61 HG -0.57 -0.04 0.04 -0.04 1.64 1.03 1mloA1 LEU 61 HD13 -0.17 0.01 -0.00 -0.04 0.93 0.72 1mloA1 LEU 61 HD23 -0.15 0.02 -0.29 -0.04 0.89 0.43 1mloA1 LYS 62 H -0.05 0.34 -0.26 -0.55 8.42 7.89 1mloA1 LYS 62 HA -0.04 0.03 0.12 -0.75 4.32 3.68 1mloA1 LYS 62 HB2 -0.03 0.11 0.08 -0.04 1.87 1.98 1mloA1 LYS 62 HB3 -0.01 0.09 0.19 -0.04 1.79 2.03 1mloA1 LYS 62 HG2 -0.00 -0.00 -0.12 -0.04 1.46 1.30 1mloA1 LYS 62 HG3 -0.01 -0.08 0.03 -0.04 1.46 1.36 1mloA1 LYS 62 HD2 -0.02 -0.08 -0.10 -0.04 1.69 1.44 1mloA1 LYS 62 HD3 -0.03 0.09 -0.02 -0.04 1.68 1.68 1mloA1 LYS 62 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.85 1mloA1 LYS 62 HE3 -0.01 0.06 -0.02 -0.04 2.99 2.97 1mloA1 LYS 63 H 0.05 0.38 -0.26 -0.55 8.42 8.03 1mloA1 LYS 63 HA 0.05 0.00 0.38 -0.75 4.32 4.00 1mloA1 LYS 63 HB2 0.14 0.12 0.18 -0.04 1.87 2.26 1mloA1 LYS 63 HB3 0.09 -0.05 0.10 -0.04 1.79 1.90 1mloA1 LYS 63 HG2 0.05 -0.08 0.11 -0.04 1.46 1.50 1mloA1 LYS 63 HG3 0.07 0.52 0.44 -0.04 1.46 2.45 1mloA1 LYS 63 HD2 0.06 -0.03 0.04 -0.04 1.69 1.72 1mloA1 LYS 63 HD3 0.05 -0.03 -0.00 -0.04 1.68 1.67 1mloA1 LYS 63 HE2 0.11 0.04 0.08 -0.04 2.99 3.19 1mloA1 LYS 63 HE3 0.08 -0.01 0.02 -0.04 2.99 3.04 1mloA1 HIS 64 H 0.19 0.50 -0.33 -0.55 8.41 8.22 1mloA1 HIS 64 HA 0.13 0.00 0.19 -0.75 4.63 4.20 1mloA1 HIS 64 HB2 0.34 0.04 0.06 -0.04 3.26 3.65 1mloA1 HIS 64 HB3 0.15 0.10 0.03 -0.04 3.20 3.44 1mloA1 HIS 64 HD2 0.24 0.02 -0.14 -0.04 6.97 7.05 1mloA1 HIS 64 HE1 0.19 0.02 -0.04 -0.04 7.75 7.88 1mloA1 GLY 65 H 0.03 0.56 -0.23 -0.55 8.43 8.24 1mloA1 GLY 65 HA2 -0.04 0.03 0.58 -0.51 4.01 4.06 1mloA1 GLY 65 HA3 -0.03 0.04 0.15 -0.51 4.01 3.67 1mloA1 VAL 66 H 0.00 0.51 -0.22 -0.55 8.24 7.99 1mloA1 VAL 66 HA -0.00 -0.00 0.41 -0.75 4.13 3.78 1mloA1 VAL 66 HB 0.02 0.23 0.19 -0.04 2.12 2.51 1mloA1 VAL 66 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 1mloA1 VAL 66 HG23 0.00 0.01 -0.04 -0.04 0.95 0.89 1mloA1 THR 67 H -0.01 0.50 -0.04 -0.55 8.28 8.18 1mloA1 THR 67 HA 0.01 -0.00 0.44 -0.75 4.39 4.09 1mloA1 THR 67 HB -0.19 0.16 0.15 -0.04 4.32 4.40 1mloA1 THR 67 HG23 0.06 -0.01 -0.10 -0.04 1.22 1.12 1mloA1 ILE 68 H -0.17 0.56 -0.18 -0.55 8.25 7.92 1mloA1 ILE 68 HA -0.02 0.02 0.43 -0.75 4.18 3.86 1mloA1 ILE 68 HB -0.04 0.12 0.20 -0.04 1.89 2.13 1mloA1 ILE 68 HG12 0.01 -0.05 0.01 -0.04 1.49 1.42 1mloA1 ILE 68 HG13 -0.50 0.22 0.08 -0.04 1.21 0.97 1mloA1 ILE 68 HG23 0.05 -0.02 -0.15 -0.04 0.93 0.77 1mloA1 ILE 68 HD13 0.17 -0.02 -0.04 -0.04 0.88 0.96 1mloA1 LEU 69 H 0.02 0.58 -0.09 -0.55 8.37 8.33 1mloA1 LEU 69 HA 0.20 0.00 0.39 -0.75 4.35 4.19 1mloA1 LEU 69 HB2 0.04 0.09 0.15 -0.04 1.64 1.87 1mloA1 LEU 69 HB3 0.10 -0.05 0.03 -0.04 1.64 1.68 1mloA1 LEU 69 HG 0.04 0.13 0.06 -0.04 1.64 1.82 1mloA1 LEU 69 HD13 -0.07 0.03 -0.15 -0.04 0.93 0.70 1mloA1 LEU 69 HD23 0.23 -0.02 -0.09 -0.04 0.89 0.97 1mloA1 THR 70 H 0.05 0.62 -0.20 -0.55 8.28 8.20 1mloA1 THR 70 HA 0.11 0.01 0.36 -0.75 4.39 4.12 1mloA1 THR 70 HB 0.04 0.07 0.09 -0.04 4.32 4.48 1mloA1 THR 70 HG23 0.04 -0.02 -0.11 -0.04 1.22 1.10 1mloA1 ALA 71 H 0.03 0.57 -0.12 -0.55 8.40 8.34 1mloA1 ALA 71 HA 0.02 0.04 0.61 -0.75 4.34 4.24 1mloA1 ALA 71 HB3 0.02 0.03 0.13 -0.04 1.41 1.54 1mloA1 LEU 72 H -0.00 0.53 -0.22 -0.55 8.37 8.13 1mloA1 LEU 72 HA -0.27 0.00 0.27 -0.75 4.35 3.60 1mloA1 LEU 72 HB2 -0.15 0.05 0.05 -0.04 1.64 1.56 1mloA1 LEU 72 HB3 -0.01 0.06 0.11 -0.04 1.64 1.76 1mloA1 LEU 72 HG -0.55 -0.04 -0.19 -0.04 1.64 0.82 1mloA1 LEU 72 HD13 -0.67 -0.02 0.00 -0.04 0.93 0.21 1mloA1 LEU 72 HD23 -0.08 -0.00 -0.08 -0.04 0.89 0.69 1mloA1 GLY 73 H 0.09 0.66 -0.09 -0.55 8.43 8.54 1mloA1 GLY 73 HA2 -0.73 -0.03 0.35 -0.51 4.01 3.10 1mloA1 GLY 73 HA3 0.24 0.11 0.24 -0.51 4.01 4.09 1mloA1 ALA 74 H -0.02 0.52 -0.32 -0.55 8.40 8.03 1mloA1 ALA 74 HA -0.03 0.03 0.54 -0.75 4.34 4.12 1mloA1 ALA 74 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 1mloA1 ILE 75 H -0.13 0.36 -0.37 -0.55 8.25 7.57 1mloA1 ILE 75 HA -0.02 -0.00 0.12 -0.75 4.18 3.52 1mloA1 ILE 75 HB -0.21 0.18 0.20 -0.04 1.89 2.02 1mloA1 ILE 75 HG12 -0.01 -0.09 -0.09 -0.04 1.49 1.26 1mloA1 ILE 75 HG13 -0.04 0.11 -0.01 -0.04 1.21 1.22 1mloA1 ILE 75 HG23 -0.11 -0.03 -0.14 -0.04 0.93 0.62 1mloA1 ILE 75 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 1mloA1 LEU 76 H -0.28 0.64 0.02 -0.55 8.37 8.20 1mloA1 LEU 76 HA -0.02 -0.05 0.28 -0.75 4.35 3.82 1mloA1 LEU 76 HB2 -0.55 0.10 0.06 -0.04 1.64 1.22 1mloA1 LEU 76 HB3 -0.18 -0.07 -0.09 -0.04 1.64 1.27 1mloA1 LEU 76 HG -0.50 0.20 0.02 -0.04 1.64 1.32 1mloA1 LEU 76 HD13 -1.12 -0.02 -0.10 -0.04 0.93 -0.35 1mloA1 LEU 76 HD23 -0.05 -0.03 -0.06 -0.04 0.89 0.71 1mloA1 LYS 77 H -0.18 0.59 -0.25 -0.55 8.42 8.02 1mloA1 LYS 77 HA -0.15 0.02 0.67 -0.75 4.32 4.11 1mloA1 LYS 77 HB2 -0.08 0.13 0.08 -0.04 1.87 1.97 1mloA1 LYS 77 HB3 -0.07 -0.06 0.09 -0.04 1.79 1.71 1mloA1 LYS 77 HG2 -0.01 -0.06 0.05 -0.04 1.46 1.39 1mloA1 LYS 77 HG3 -0.10 -0.01 0.03 -0.04 1.46 1.34 1mloA1 LYS 77 HD2 0.01 0.09 -0.10 -0.04 1.69 1.64 1mloA1 LYS 77 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 1mloA1 LYS 77 HE2 0.13 -0.03 -0.03 -0.04 2.99 3.01 1mloA1 LYS 77 HE3 0.22 -0.01 -0.07 -0.04 2.99 3.09 1mloA1 LYS 78 H -0.16 0.43 -0.58 -0.55 8.42 7.55 1mloA1 LYS 78 HA -0.12 0.09 0.49 -0.75 4.32 4.03 1mloA1 LYS 78 HB2 -0.07 0.11 -0.24 -0.04 1.87 1.62 1mloA1 LYS 78 HB3 -0.05 -0.09 -0.26 -0.04 1.79 1.34 1mloA1 LYS 78 HG2 -0.02 0.26 -0.01 -0.04 1.46 1.64 1mloA1 LYS 78 HG3 0.02 -0.08 -0.06 -0.04 1.46 1.30 1mloA1 LYS 78 HD2 -0.06 0.01 -0.16 -0.04 1.69 1.45 1mloA1 LYS 78 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.54 1mloA1 LYS 78 HE2 -0.04 -0.00 0.07 -0.04 2.99 2.97 1mloA1 LYS 78 HE3 -0.03 -0.04 0.01 -0.04 2.99 2.89 1mloA1 LYS 79 H -0.60 0.38 -0.27 -0.55 8.42 7.38 1mloA1 LYS 79 HA -2.83 0.06 0.35 -0.75 4.32 1.15 1mloA1 LYS 79 HB2 -0.54 0.07 -0.58 -0.04 1.87 0.79 1mloA1 LYS 79 HB3 -1.42 -0.06 0.05 -0.04 1.79 0.32 1mloA1 LYS 79 HG2 -1.01 -0.08 0.01 -0.04 1.46 0.34 1mloA1 LYS 79 HG3 -0.64 0.16 -0.10 -0.04 1.46 0.84 1mloA1 LYS 79 HD2 -0.16 0.00 -0.02 -0.04 1.69 1.47 1mloA1 LYS 79 HD3 -0.24 0.06 -0.08 -0.04 1.68 1.37 1mloA1 LYS 79 HE2 -0.27 -0.00 -0.05 -0.04 2.99 2.63 1mloA1 LYS 79 HE3 -0.10 -0.07 -0.03 -0.04 2.99 2.74 1mloA1 GLY 80 H -0.38 0.13 -0.09 -0.55 8.43 7.55 1mloA1 GLY 80 HA2 -0.14 -0.01 0.26 -0.51 4.01 3.61 1mloA1 GLY 80 HA3 -0.24 0.19 0.29 -0.51 4.01 3.74 1mloA1 HIS 81 H -0.33 0.67 -0.16 -0.55 8.41 8.05 1mloA1 HIS 81 HA -0.18 0.07 0.75 -0.75 4.63 4.52 1mloA1 HIS 81 HB2 -0.15 0.14 0.26 -0.04 3.26 3.48 1mloA1 HIS 81 HB3 -0.10 -0.08 0.20 -0.04 3.20 3.18 1mloA1 HIS 81 HD2 -0.08 -0.05 0.05 -0.04 6.97 6.85 1mloA1 HIS 81 HE1 -0.08 -0.03 0.02 -0.04 7.75 7.62 1mloA1 HIS 82 H -0.58 0.37 -0.30 -0.55 8.41 7.35 1mloA1 HIS 82 HA -0.00 0.31 0.73 -0.75 4.63 4.92 1mloA1 HIS 82 HB2 0.01 -0.04 0.02 -0.04 3.26 3.21 1mloA1 HIS 82 HB3 -0.04 0.09 -0.23 -0.04 3.20 2.97 1mloA1 HIS 82 HD2 0.03 -0.04 -0.43 -0.04 6.97 6.49 1mloA1 HIS 82 HE1 0.12 0.01 -0.12 -0.04 7.75 7.73 1mloA1 GLU 83 H 0.04 0.17 -0.04 -0.55 8.60 8.22 1mloA1 GLU 83 HA 0.16 0.09 0.57 -0.75 4.29 4.35 1mloA1 GLU 83 HB2 0.05 -0.00 -0.05 -0.04 2.09 2.05 1mloA1 GLU 83 HB3 0.05 0.06 0.02 -0.04 1.99 2.08 1mloA1 GLU 83 HG2 0.02 0.06 0.03 -0.04 2.34 2.41 1mloA1 GLU 83 HG3 0.02 0.05 0.10 -0.04 2.34 2.46 1mloA1 ALA 84 H 0.06 0.16 -0.25 -0.55 8.40 7.82 1mloA1 ALA 84 HA 0.04 0.11 0.47 -0.75 4.34 4.20 1mloA1 ALA 84 HB3 0.03 0.01 -0.12 -0.04 1.41 1.28 1mloA1 GLU 85 H 0.06 0.08 -0.16 -0.55 8.60 8.04 1mloA1 GLU 85 HA 0.04 0.10 0.75 -0.75 4.29 4.43 1mloA1 GLU 85 HB2 0.07 0.10 0.04 -0.04 2.09 2.25 1mloA1 GLU 85 HB3 0.03 -0.00 -0.11 -0.04 1.99 1.87 1mloA1 GLU 85 HG2 0.02 0.03 -0.12 -0.04 2.34 2.22 1mloA1 GLU 85 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 1mloA1 LEU 86 H 0.07 0.41 -0.18 -0.55 8.37 8.13 1mloA1 LEU 86 HA 0.03 0.06 0.52 -0.75 4.35 4.20 1mloA1 LEU 86 HB2 0.06 0.08 0.09 -0.04 1.64 1.83 1mloA1 LEU 86 HB3 0.02 0.03 -0.32 -0.04 1.64 1.33 1mloA1 LEU 86 HG -0.10 -0.05 -0.04 -0.04 1.64 1.41 1mloA1 LEU 86 HD13 -0.10 0.01 -0.06 -0.04 0.93 0.74 1mloA1 LEU 86 HD23 -0.09 0.01 -0.14 -0.04 0.89 0.62 1mloA1 LYS 87 H 0.05 0.36 -0.14 -0.55 8.42 8.13 1mloA1 LYS 87 HA 0.04 0.03 0.64 -0.75 4.32 4.28 1mloA1 LYS 87 HB2 0.04 0.17 0.19 -0.04 1.87 2.22 1mloA1 LYS 87 HB3 0.03 -0.02 -0.01 -0.04 1.79 1.75 1mloA1 LYS 87 HG2 0.03 -0.02 0.05 -0.04 1.46 1.49 1mloA1 LYS 87 HG3 0.04 -0.01 0.11 -0.04 1.46 1.56 1mloA1 LYS 87 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.66 1mloA1 LYS 87 HD3 0.03 0.04 0.09 -0.04 1.68 1.80 1mloA1 LYS 87 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 1mloA1 LYS 87 HE3 0.02 0.00 0.00 -0.04 2.99 2.98 1mloA1 PRO 88 HA 0.04 0.07 0.37 -0.51 4.44 4.41 1mloA1 PRO 88 HB2 0.06 0.02 -0.05 -0.04 2.28 2.27 1mloA1 PRO 88 HB3 0.04 0.03 0.06 -0.04 2.02 2.11 1mloA1 PRO 88 HG2 0.05 0.10 0.03 -0.04 2.03 2.17 1mloA1 PRO 88 HG3 0.04 0.05 0.06 -0.04 2.03 2.14 1mloA1 PRO 88 HD2 0.04 0.16 -0.26 -0.04 3.68 3.59 1mloA1 PRO 88 HD3 0.04 0.13 0.09 -0.04 3.65 3.87 1mloA1 LEU 89 H 0.06 0.27 -0.45 -0.55 8.37 7.71 1mloA1 LEU 89 HA 0.15 0.04 0.54 -0.75 4.35 4.33 1mloA1 LEU 89 HB2 0.06 0.06 0.10 -0.04 1.64 1.81 1mloA1 LEU 89 HB3 0.04 0.12 0.16 -0.04 1.64 1.93 1mloA1 LEU 89 HG -0.15 -0.02 -0.11 -0.04 1.64 1.32 1mloA1 LEU 89 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 1mloA1 LEU 89 HD23 0.13 0.00 -0.05 -0.04 0.89 0.93 1mloA1 ALA 90 H 0.07 0.60 -0.10 -0.55 8.40 8.42 1mloA1 ALA 90 HA 0.22 0.01 0.24 -0.75 4.34 4.05 1mloA1 ALA 90 HB3 0.11 0.03 0.08 -0.04 1.41 1.59 1mloA1 GLN 91 H 0.08 0.52 -0.15 -0.55 8.47 8.37 1mloA1 GLN 91 HA 0.01 0.07 0.40 -0.75 4.36 4.09 1mloA1 GLN 91 HB2 0.02 0.04 0.10 -0.04 2.15 2.28 1mloA1 GLN 91 HB3 0.02 0.04 0.14 -0.04 2.02 2.17 1mloA1 GLN 91 HG2 -0.04 -0.04 -0.20 -0.04 2.40 2.08 1mloA1 GLN 91 HG3 -0.03 0.02 0.06 -0.04 2.39 2.40 1mloA1 GLN 91 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.88 1mloA1 GLN 91 HE22 -0.03 0.03 -0.00 -0.04 7.69 7.65 1mloA1 SER 92 H 0.09 0.55 -0.15 -0.55 8.46 8.41 1mloA1 SER 92 HA -0.20 0.00 0.33 -0.75 4.49 3.87 1mloA1 SER 92 HB2 -0.27 -0.06 0.10 -0.04 3.95 3.68 1mloA1 SER 92 HB3 0.00 0.03 0.13 -0.04 3.93 4.05 1mloA1 HIS 93 H 0.38 0.60 -0.13 -0.55 8.41 8.71 1mloA1 HIS 93 HA 0.14 -0.02 0.34 -0.75 4.63 4.34 1mloA1 HIS 93 HB2 0.25 0.13 0.06 -0.04 3.26 3.67 1mloA1 HIS 93 HB3 0.25 -0.04 0.00 -0.04 3.20 3.37 1mloA1 HIS 93 HD2 0.19 -0.02 -0.06 -0.04 6.97 7.05 1mloA1 HIS 93 HE1 0.23 -0.03 -0.02 -0.04 7.75 7.89 1mloA1 ALA 94 H -0.05 0.60 -0.25 -0.55 8.40 8.16 1mloA1 ALA 94 HA -0.98 0.11 0.88 -0.75 4.34 3.59 1mloA1 ALA 94 HB3 -0.54 -0.01 0.14 -0.04 1.41 0.95 1mloA1 THR 95 H -0.26 0.35 -0.07 -0.55 8.28 7.75 1mloA1 THR 95 HA -0.28 0.13 -0.24 -0.75 4.39 3.24 1mloA1 THR 95 HB -0.16 0.00 0.01 -0.04 4.32 4.13 1mloA1 THR 95 HG23 -0.11 -0.02 -0.12 -0.04 1.22 0.93 1mloA1 LYS 96 H -0.33 0.21 0.14 -0.55 8.42 7.89 1mloA1 LYS 96 HA -0.20 0.17 0.94 -0.75 4.32 4.48 1mloA1 LYS 96 HB2 -0.23 -0.03 0.13 -0.04 1.87 1.70 1mloA1 LYS 96 HB3 -0.47 0.00 0.32 -0.04 1.79 1.60 1mloA1 LYS 96 HG2 -1.30 -0.02 0.11 -0.04 1.46 0.21 1mloA1 LYS 96 HG3 -0.24 0.03 0.05 -0.04 1.46 1.26 1mloA1 LYS 96 HD2 -0.15 -0.01 0.05 -0.04 1.69 1.54 1mloA1 LYS 96 HD3 -0.08 -0.04 0.04 -0.04 1.68 1.55 1mloA1 LYS 96 HE2 -0.02 0.04 0.02 -0.04 2.99 2.97 1mloA1 LYS 96 HE3 -0.06 0.01 0.04 -0.04 2.99 2.94 1mloA1 HIS 97 H -0.50 0.48 0.19 -0.55 8.41 8.03 1mloA1 HIS 97 HA -0.17 0.05 -0.28 -0.75 4.63 3.48 1mloA1 HIS 97 HB2 -0.31 0.01 -0.01 -0.04 3.26 2.91 1mloA1 HIS 97 HB3 -0.26 0.00 -0.02 -0.04 3.20 2.89 1mloA1 HIS 97 HD2 -1.25 -0.04 -0.25 -0.04 6.97 5.39 1mloA1 HIS 97 HE1 -0.07 -0.02 -0.01 -0.04 7.75 7.60 1mloA1 LYS 98 H -0.26 0.07 -0.37 -0.55 8.42 7.30 1mloA1 LYS 98 HA -0.52 0.17 0.19 -0.75 4.32 3.41 1mloA1 LYS 98 HB2 -0.08 0.14 -0.06 -0.04 1.87 1.83 1mloA1 LYS 98 HB3 -0.07 -0.12 0.15 -0.04 1.79 1.71 1mloA1 LYS 98 HG2 -0.11 -0.11 -0.04 -0.04 1.46 1.16 1mloA1 LYS 98 HG3 -0.33 0.13 -0.00 -0.04 1.46 1.21 1mloA1 LYS 98 HD2 -0.24 -0.20 -0.86 -0.04 1.69 0.35 1mloA1 LYS 98 HD3 -0.12 0.08 -0.31 -0.04 1.68 1.29 1mloA1 LYS 98 HE2 -0.12 -0.17 -0.02 -0.04 2.99 2.64 1mloA1 LYS 98 HE3 -0.18 0.29 0.02 -0.04 2.99 3.08 1mloA1 ILE 99 H -0.03 0.61 0.13 -0.55 8.25 8.41 1mloA1 ILE 99 HA 0.07 0.16 0.44 -0.75 4.18 4.10 1mloA1 ILE 99 HB 0.33 -0.03 0.07 -0.04 1.89 2.21 1mloA1 ILE 99 HG12 0.05 -0.02 -0.20 -0.04 1.49 1.28 1mloA1 ILE 99 HG13 0.18 -0.08 -0.09 -0.04 1.21 1.18 1mloA1 ILE 99 HG23 0.30 -0.01 -0.14 -0.04 0.93 1.04 1mloA1 ILE 99 HD13 0.04 0.05 -0.23 -0.04 0.88 0.69 1mloA1 PRO 100 HA 0.05 0.14 0.55 -0.51 4.44 4.68 1mloA1 PRO 100 HB2 -0.28 -0.19 0.14 -0.04 2.28 1.92 1mloA1 PRO 100 HB3 -0.18 0.12 0.14 -0.04 2.02 2.06 1mloA1 PRO 100 HG2 -1.36 -0.09 0.12 -0.04 2.03 0.66 1mloA1 PRO 100 HG3 -0.46 0.13 0.11 -0.04 2.03 1.77 1mloA1 PRO 100 HD2 -0.36 0.05 0.30 -0.04 3.68 3.63 1mloA1 PRO 100 HD3 -0.11 0.56 0.34 -0.04 3.65 4.41 1mloA1 ILE 101 H 0.02 0.25 0.16 -0.55 8.25 8.14 1mloA1 ILE 101 HA -0.06 0.11 0.56 -0.75 4.18 4.04 1mloA1 ILE 101 HB -0.08 -0.04 0.05 -0.04 1.89 1.78 1mloA1 ILE 101 HG12 0.02 0.04 0.12 -0.04 1.49 1.63 1mloA1 ILE 101 HG13 -0.09 0.04 0.06 -0.04 1.21 1.18 1mloA1 ILE 101 HG23 -0.10 0.01 -0.19 -0.04 0.93 0.61 1mloA1 ILE 101 HD13 -0.36 0.02 0.02 -0.04 0.88 0.52 1mloA1 LYS 102 H -0.13 0.12 -0.24 -0.55 8.42 7.61 1mloA1 LYS 102 HA -0.24 0.07 0.50 -0.75 4.32 3.90 1mloA1 LYS 102 HB2 -0.15 0.02 0.08 -0.04 1.87 1.78 1mloA1 LYS 102 HB3 -0.22 0.01 0.01 -0.04 1.79 1.55 1mloA1 LYS 102 HG2 -0.07 0.04 -0.03 -0.04 1.46 1.36 1mloA1 LYS 102 HG3 -0.82 0.00 -0.18 -0.04 1.46 0.42 1mloA1 LYS 102 HD2 -0.34 -0.03 0.03 -0.04 1.69 1.32 1mloA1 LYS 102 HD3 -0.15 -0.02 0.05 -0.04 1.68 1.52 1mloA1 LYS 102 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1mloA1 LYS 102 HE3 0.08 0.02 -0.01 -0.04 2.99 3.04 1mloA1 TYR 103 H -0.06 0.35 -0.35 -0.55 8.29 7.69 1mloA1 TYR 103 HA -0.34 0.04 0.36 -0.75 4.56 3.86 1mloA1 TYR 103 HB2 0.07 0.18 0.07 -0.04 3.06 3.35 1mloA1 TYR 103 HB3 0.15 -0.01 0.04 -0.04 2.98 3.12 1mloA1 TYR 103 HD2 -0.07 -0.05 -0.14 -0.04 7.15 6.86 1mloA1 TYR 103 HE2 0.17 0.04 -0.06 -0.04 6.85 6.96 1mloA1 LEU 104 H 0.03 0.35 -0.28 -0.55 8.37 7.92 1mloA1 LEU 104 HA 0.15 0.04 0.38 -0.75 4.35 4.17 1mloA1 LEU 104 HB2 -0.04 0.13 0.16 -0.04 1.64 1.85 1mloA1 LEU 104 HB3 0.04 -0.04 0.05 -0.04 1.64 1.65 1mloA1 LEU 104 HG 0.10 0.08 -0.05 -0.04 1.64 1.74 1mloA1 LEU 104 HD13 -0.19 -0.00 -0.05 -0.04 0.93 0.64 1mloA1 LEU 104 HD23 0.18 -0.01 -0.09 -0.04 0.89 0.93 1mloA1 GLU 105 H -0.08 0.43 -0.20 -0.55 8.60 8.21 1mloA1 GLU 105 HA 0.05 0.04 0.43 -0.75 4.29 4.05 1mloA1 GLU 105 HB2 -0.16 0.20 0.08 -0.04 2.09 2.17 1mloA1 GLU 105 HB3 0.03 -0.05 -0.07 -0.04 1.99 1.86 1mloA1 GLU 105 HG2 -0.02 -0.03 -0.00 -0.04 2.34 2.24 1mloA1 GLU 105 HG3 -0.08 0.18 0.07 -0.04 2.34 2.46 1mloA1 PHE 106 H -0.16 0.47 -0.10 -0.55 8.34 7.99 1mloA1 PHE 106 HA -0.10 0.03 0.55 -0.75 4.62 4.34 1mloA1 PHE 106 HB2 -0.10 0.15 0.08 -0.04 3.15 3.23 1mloA1 PHE 106 HB3 -0.32 -0.01 -0.02 -0.04 3.06 2.67 1mloA1 PHE 106 HD2 -0.30 -0.03 -0.01 -0.04 7.28 6.90 1mloA1 PHE 106 HE2 0.00 -0.03 -0.05 -0.04 7.38 7.27 1mloA1 PHE 106 HZ 0.07 -0.02 -0.04 -0.04 7.32 7.30 1mloA1 ILE 107 H 0.17 0.51 -0.20 -0.55 8.25 8.18 1mloA1 ILE 107 HA 0.12 0.07 0.53 -0.75 4.18 4.14 1mloA1 ILE 107 HB 0.16 0.06 0.06 -0.04 1.89 2.13 1mloA1 ILE 107 HG12 0.09 -0.04 -0.05 -0.04 1.49 1.44 1mloA1 ILE 107 HG13 0.06 -0.01 0.02 -0.04 1.21 1.23 1mloA1 ILE 107 HG23 0.16 0.01 0.01 -0.04 0.93 1.07 1mloA1 ILE 107 HD13 0.12 0.00 -0.06 -0.04 0.88 0.90 1mloA1 SER 108 H 0.13 0.36 -0.38 -0.55 8.46 8.02 1mloA1 SER 108 HA 0.11 -0.01 0.19 -0.75 4.49 4.02 1mloA1 SER 108 HB2 0.11 0.22 0.26 -0.04 3.95 4.49 1mloA1 SER 108 HB3 0.10 -0.08 0.03 -0.04 3.93 3.94 1mloA1 GLU 109 H 0.14 0.45 -0.26 -0.55 8.60 8.39 1mloA1 GLU 109 HA 0.13 -0.01 0.34 -0.75 4.29 3.99 1mloA1 GLU 109 HB2 0.16 0.00 0.10 -0.04 2.09 2.31 1mloA1 GLU 109 HB3 0.18 0.21 0.16 -0.04 1.99 2.50 1mloA1 GLU 109 HG2 0.13 -0.00 -0.35 -0.04 2.34 2.08 1mloA1 GLU 109 HG3 0.13 -0.06 0.01 -0.04 2.34 2.37 1mloA1 ALA 110 H 0.12 0.45 -0.27 -0.55 8.40 8.16 1mloA1 ALA 110 HA 0.10 0.01 0.39 -0.75 4.34 4.08 1mloA1 ALA 110 HB3 0.04 0.05 0.09 -0.04 1.41 1.54 1mloA1 ILE 111 H 0.10 0.56 -0.26 -0.55 8.25 8.10 1mloA1 ILE 111 HA 0.09 0.00 0.33 -0.75 4.18 3.85 1mloA1 ILE 111 HB 0.11 0.18 0.15 -0.04 1.89 2.28 1mloA1 ILE 111 HG12 0.12 -0.06 -0.04 -0.04 1.49 1.47 1mloA1 ILE 111 HG13 0.09 0.09 -0.02 -0.04 1.21 1.32 1mloA1 ILE 111 HG23 0.15 -0.02 -0.15 -0.04 0.93 0.86 1mloA1 ILE 111 HD13 0.08 -0.02 -0.12 -0.04 0.88 0.77 1mloA1 ILE 112 H 0.13 0.52 -0.09 -0.55 8.25 8.26 1mloA1 ILE 112 HA 0.13 -0.01 0.33 -0.75 4.18 3.87 1mloA1 ILE 112 HB 0.16 0.11 0.15 -0.04 1.89 2.26 1mloA1 ILE 112 HG12 0.32 -0.06 -0.01 -0.04 1.49 1.70 1mloA1 ILE 112 HG13 0.18 -0.01 -0.01 -0.04 1.21 1.33 1mloA1 ILE 112 HG23 0.25 -0.02 -0.09 -0.04 0.93 1.04 1mloA1 ILE 112 HD13 0.12 -0.00 -0.08 -0.04 0.88 0.88 1mloA1 HIS 113 H 0.19 0.44 -0.29 -0.55 8.41 8.21 1mloA1 HIS 113 HA 0.11 0.01 0.24 -0.75 4.63 4.23 1mloA1 HIS 113 HB2 0.05 0.03 0.09 -0.04 3.26 3.40 1mloA1 HIS 113 HB3 0.04 0.10 0.17 -0.04 3.20 3.47 1mloA1 HIS 113 HD2 0.01 0.02 -0.21 -0.04 6.97 6.74 1mloA1 HIS 113 HE1 0.03 -0.01 -0.02 -0.04 7.75 7.71 1mloA1 VAL 114 H 0.13 0.64 -0.10 -0.55 8.24 8.35 1mloA1 VAL 114 HA 0.04 0.02 0.43 -0.75 4.13 3.86 1mloA1 VAL 114 HB 0.06 0.11 0.12 -0.04 2.12 2.38 1mloA1 VAL 114 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.79 1mloA1 VAL 114 HG23 0.09 0.00 -0.11 -0.04 0.95 0.89 1mloA1 LEU 115 H -0.09 0.63 -0.09 -0.55 8.37 8.28 1mloA1 LEU 115 HA 0.03 -0.01 0.42 -0.75 4.35 4.04 1mloA1 LEU 115 HB2 -1.18 0.07 0.01 -0.04 1.64 0.50 1mloA1 LEU 115 HB3 -0.84 -0.04 -0.05 -0.04 1.64 0.66 1mloA1 LEU 115 HG -0.13 0.32 0.01 -0.04 1.64 1.80 1mloA1 LEU 115 HD13 -0.10 -0.03 -0.08 -0.04 0.93 0.68 1mloA1 LEU 115 HD23 -0.02 -0.03 -0.08 -0.04 0.89 0.72 1mloA1 HIS 116 H -0.02 0.59 -0.20 -0.55 8.41 8.24 1mloA1 HIS 116 HA 0.26 0.06 0.46 -0.75 4.63 4.65 1mloA1 HIS 116 HB2 0.33 -0.00 0.09 -0.04 3.26 3.64 1mloA1 HIS 116 HB3 -0.04 0.10 0.10 -0.04 3.20 3.32 1mloA1 HIS 116 HD2 -0.12 0.02 -0.16 -0.04 6.97 6.66 1mloA1 HIS 116 HE1 0.03 -0.06 -0.00 -0.04 7.75 7.67 1mloA1 SER 117 H -0.10 0.48 -0.21 -0.55 8.46 8.09 1mloA1 SER 117 HA -0.20 0.04 0.55 -0.75 4.49 4.12 1mloA1 SER 117 HB2 -0.11 0.02 0.10 -0.04 3.95 3.92 1mloA1 SER 117 HB3 -0.09 -0.08 0.11 -0.04 3.93 3.83 1mloA1 ARG 118 H -0.16 0.47 -0.10 -0.55 8.46 8.11 1mloA1 ARG 118 HA -0.25 0.08 0.12 -0.75 4.34 3.53 1mloA1 ARG 118 HB2 -0.35 0.07 0.01 -0.04 1.90 1.58 1mloA1 ARG 118 HB3 -0.69 -0.06 -0.07 -0.04 1.80 0.94 1mloA1 ARG 118 HG2 -0.26 -0.03 -0.05 -0.04 1.67 1.29 1mloA1 ARG 118 HG3 -0.20 -0.01 -0.03 -0.04 1.67 1.40 1mloA1 ARG 118 HD2 -0.32 -0.04 -0.04 -0.04 3.22 2.78 1mloA1 ARG 118 HD3 -0.39 0.02 -0.06 -0.04 3.22 2.74 1mloA1 HIS 119 H -0.09 0.64 -0.16 -0.55 8.41 8.26 1mloA1 HIS 119 HA -0.01 0.13 0.70 -0.75 4.63 4.70 1mloA1 HIS 119 HB2 -0.04 0.13 0.10 -0.04 3.26 3.41 1mloA1 HIS 119 HB3 0.02 -0.16 0.11 -0.04 3.20 3.13 1mloA1 HIS 119 HD2 -0.07 -0.01 -0.03 -0.04 6.97 6.81 1mloA1 HIS 119 HE1 0.02 0.04 -0.16 -0.04 7.75 7.60 1mloA1 PRO 120 HA 0.02 0.17 0.27 -0.51 4.44 4.39 1mloA1 PRO 120 HB2 -0.03 -0.05 0.04 -0.04 2.28 2.20 1mloA1 PRO 120 HB3 -0.14 0.11 0.12 -0.04 2.02 2.07 1mloA1 PRO 120 HG2 -0.04 -0.05 0.04 -0.04 2.03 1.94 1mloA1 PRO 120 HG3 -0.09 0.12 0.05 -0.04 2.03 2.06 1mloA1 PRO 120 HD2 -0.04 0.08 -0.13 -0.04 3.68 3.55 1mloA1 PRO 120 HD3 -0.11 0.31 -0.34 -0.04 3.65 3.46 1mloA1 GLY 121 H 0.06 0.15 -0.32 -0.55 8.43 7.78 1mloA1 GLY 121 HA2 0.05 0.06 0.06 -0.51 4.01 3.67 1mloA1 GLY 121 HA3 0.06 0.03 0.18 -0.51 4.01 3.77 1mloA1 ASN 122 H 0.17 0.37 -0.33 -0.55 8.53 8.20 1mloA1 ASN 122 HA 0.17 0.13 0.88 -0.75 4.76 5.18 1mloA1 ASN 122 HB2 0.14 0.06 0.04 -0.04 2.88 3.08 1mloA1 ASN 122 HB3 0.19 -0.04 0.15 -0.04 2.79 3.04 1mloA1 ASN 122 HD21 0.12 -0.01 -0.07 -0.04 7.03 7.03 1mloA1 ASN 122 HD22 0.07 0.03 -0.02 -0.04 7.74 7.78 1mloA1 PHE 123 H 0.20 0.38 -0.45 -0.55 8.34 7.92 1mloA1 PHE 123 HA 0.08 0.10 0.87 -0.75 4.62 4.92 1mloA1 PHE 123 HB2 0.12 0.05 -0.28 -0.04 3.15 3.00 1mloA1 PHE 123 HB3 0.11 0.04 -0.04 -0.04 3.06 3.13 1mloA1 PHE 123 HD2 0.15 0.06 -0.03 -0.04 7.28 7.41 1mloA1 PHE 123 HE2 0.09 0.02 -0.03 -0.04 7.38 7.42 1mloA1 PHE 123 HZ 0.07 -0.04 -0.00 -0.04 7.32 7.31 1mloA1 GLY 124 H 0.04 0.09 -0.14 -0.55 8.43 7.87 1mloA1 GLY 124 HA2 0.02 0.24 0.69 -0.51 4.01 4.45 1mloA1 GLY 124 HA3 -0.01 0.00 0.38 -0.51 4.01 3.87 1mloA1 ALA 125 H -0.04 0.20 0.13 -0.55 8.40 8.15 1mloA1 ALA 125 HA -0.12 0.15 0.46 -0.75 4.34 4.08 1mloA1 ALA 125 HB3 -0.04 0.03 0.07 -0.04 1.41 1.42 1mloA1 ASP 126 H -0.06 0.12 -0.11 -0.55 8.40 7.80 1mloA1 ASP 126 HA -0.07 0.10 0.51 -0.75 4.63 4.42 1mloA1 ASP 126 HB2 -0.04 -0.02 0.04 -0.04 2.71 2.64 1mloA1 ASP 126 HB3 -0.05 0.03 -0.08 -0.04 2.70 2.57 1mloA1 ALA 127 H -0.09 0.06 -0.28 -0.55 8.40 7.53 1mloA1 ALA 127 HA -0.05 0.02 0.51 -0.75 4.34 4.06 1mloA1 ALA 127 HB3 -0.01 0.04 0.04 -0.04 1.41 1.43 1mloA1 GLN 128 H -0.42 0.63 -0.27 -0.55 8.47 7.87 1mloA1 GLN 128 HA -0.72 0.04 0.48 -0.75 4.36 3.40 1mloA1 GLN 128 HB2 -0.81 0.14 -0.01 -0.04 2.15 1.43 1mloA1 GLN 128 HB3 -0.29 0.03 0.05 -0.04 2.02 1.77 1mloA1 GLN 128 HG2 -0.10 -0.05 -0.25 -0.04 2.40 1.96 1mloA1 GLN 128 HG3 -0.06 -0.04 0.02 -0.04 2.39 2.27 1mloA1 GLN 128 HE21 -0.05 0.02 -0.06 -0.04 6.97 6.83 1mloA1 GLN 128 HE22 0.00 -0.04 -0.06 -0.04 7.69 7.54 1mloA1 GLY 129 H -0.15 0.54 -0.14 -0.55 8.43 8.13 1mloA1 GLY 129 HA2 -0.07 0.04 0.58 -0.51 4.01 4.04 1mloA1 GLY 129 HA3 -0.08 0.04 0.23 -0.51 4.01 3.69 1mloA1 ALA 130 H -0.10 0.55 -0.19 -0.55 8.40 8.12 1mloA1 ALA 130 HA -0.15 0.01 0.72 -0.75 4.34 4.17 1mloA1 ALA 130 HB3 -0.10 0.04 0.12 -0.04 1.41 1.42 1mloA1 MET 131 H -0.01 0.63 -0.07 -0.55 8.47 8.47 1mloA1 MET 131 HA 0.03 -0.00 0.46 -0.75 4.52 4.25 1mloA1 MET 131 HB2 0.33 0.09 0.10 -0.04 2.15 2.62 1mloA1 MET 131 HB3 0.25 0.07 0.12 -0.04 2.03 2.43 1mloA1 MET 131 HG2 0.33 0.03 -0.07 -0.04 2.63 2.88 1mloA1 MET 131 HG3 0.18 -0.02 -0.20 -0.04 2.56 2.49 1mloA1 MET 131 HE3 0.29 0.01 -0.00 -0.04 2.10 2.36 1mloA1 ASN 132 H 0.01 0.66 -0.12 -0.55 8.53 8.53 1mloA1 ASN 132 HA 0.04 0.03 0.54 -0.75 4.76 4.62 1mloA1 ASN 132 HB2 0.02 0.05 0.11 -0.04 2.88 3.02 1mloA1 ASN 132 HB3 -0.02 0.08 0.13 -0.04 2.79 2.94 1mloA1 ASN 132 HD21 -0.00 -0.02 -0.10 -0.04 7.03 6.87 1mloA1 ASN 132 HD22 -0.02 0.03 -0.11 -0.04 7.74 7.60 1mloA1 LYS 133 H -0.07 0.57 -0.22 -0.55 8.42 8.14 1mloA1 LYS 133 HA -0.06 0.02 0.53 -0.75 4.32 4.06 1mloA1 LYS 133 HB2 -0.15 0.17 0.27 -0.04 1.87 2.13 1mloA1 LYS 133 HB3 -0.22 -0.04 -0.02 -0.04 1.79 1.47 1mloA1 LYS 133 HG2 -0.09 -0.03 0.05 -0.04 1.46 1.35 1mloA1 LYS 133 HG3 -0.08 0.04 0.07 -0.04 1.46 1.44 1mloA1 LYS 133 HD2 -0.10 -0.01 0.02 -0.04 1.69 1.55 1mloA1 LYS 133 HD3 -0.18 -0.07 0.05 -0.04 1.68 1.44 1mloA1 LYS 133 HE2 -0.13 -0.02 -0.10 -0.04 2.99 2.69 1mloA1 LYS 133 HE3 -0.08 0.01 -0.02 -0.04 2.99 2.87 1mloA1 ALA 134 H -0.15 0.55 -0.20 -0.55 8.40 8.06 1mloA1 ALA 134 HA -0.15 0.01 0.22 -0.75 4.34 3.66 1mloA1 ALA 134 HB3 -0.17 0.02 0.12 -0.04 1.41 1.34 1mloA1 LEU 135 H 0.01 0.56 -0.15 -0.55 8.37 8.24 1mloA1 LEU 135 HA 0.11 0.01 0.39 -0.75 4.35 4.11 1mloA1 LEU 135 HB2 0.06 0.09 0.11 -0.04 1.64 1.86 1mloA1 LEU 135 HB3 0.11 -0.05 0.01 -0.04 1.64 1.67 1mloA1 LEU 135 HG 0.02 0.15 0.07 -0.04 1.64 1.84 1mloA1 LEU 135 HD13 0.09 -0.02 -0.03 -0.04 0.93 0.92 1mloA1 LEU 135 HD23 -0.06 -0.02 -0.04 -0.04 0.89 0.72 1mloA1 GLU 136 H 0.03 0.69 -0.11 -0.55 8.60 8.66 1mloA1 GLU 136 HA 0.03 -0.00 0.60 -0.75 4.29 4.16 1mloA1 GLU 136 HB2 -0.01 0.11 0.17 -0.04 2.09 2.31 1mloA1 GLU 136 HB3 -0.00 -0.06 0.06 -0.04 1.99 1.95 1mloA1 GLU 136 HG2 0.02 -0.09 0.06 -0.04 2.34 2.28 1mloA1 GLU 136 HG3 0.01 0.56 0.11 -0.04 2.34 2.97 1mloA1 LEU 137 H 0.04 0.56 -0.30 -0.55 8.37 8.12 1mloA1 LEU 137 HA 0.05 0.04 0.25 -0.75 4.35 3.93 1mloA1 LEU 137 HB2 0.05 -0.00 0.01 -0.04 1.64 1.65 1mloA1 LEU 137 HB3 0.12 0.15 0.14 -0.04 1.64 2.01 1mloA1 LEU 137 HG 0.31 -0.04 -0.33 -0.04 1.64 1.53 1mloA1 LEU 137 HD13 0.09 -0.00 0.01 -0.04 0.93 0.98 1mloA1 LEU 137 HD23 0.30 -0.03 -0.06 -0.04 0.89 1.06 1mloA1 PHE 138 H 0.22 0.51 -0.07 -0.55 8.34 8.44 1mloA1 PHE 138 HA -0.13 -0.01 0.47 -0.75 4.62 4.20 1mloA1 PHE 138 HB2 -0.06 -0.00 0.11 -0.04 3.15 3.15 1mloA1 PHE 138 HB3 -0.04 0.10 0.24 -0.04 3.06 3.32 1mloA1 PHE 138 HD2 -0.15 0.02 -0.01 -0.04 7.28 7.10 1mloA1 PHE 138 HE2 -0.09 -0.00 -0.06 -0.04 7.38 7.18 1mloA1 PHE 138 HZ -0.11 0.00 -0.08 -0.04 7.32 7.10 1mloA1 ARG 139 H 0.04 0.69 -0.18 -0.55 8.46 8.45 1mloA1 ARG 139 HA -0.47 -0.03 0.19 -0.75 4.34 3.28 1mloA1 ARG 139 HB2 -0.05 0.11 0.17 -0.04 1.90 2.09 1mloA1 ARG 139 HB3 -0.12 -0.08 0.03 -0.04 1.80 1.59 1mloA1 ARG 139 HG2 -0.07 -0.08 -0.04 -0.04 1.67 1.44 1mloA1 ARG 139 HG3 0.10 0.27 0.04 -0.04 1.67 2.04 1mloA1 ARG 139 HD2 -0.04 -0.04 -0.13 -0.04 3.22 2.97 1mloA1 ARG 139 HD3 0.05 0.04 -0.35 -0.04 3.22 2.93 1mloA1 LYS 140 H -0.06 0.65 -0.15 -0.55 8.42 8.31 1mloA1 LYS 140 HA -0.09 -0.01 0.36 -0.75 4.32 3.83 1mloA1 LYS 140 HB2 -0.03 -0.03 0.09 -0.04 1.87 1.87 1mloA1 LYS 140 HB3 -0.01 0.13 0.18 -0.04 1.79 2.04 1mloA1 LYS 140 HG2 -0.02 -0.03 -0.24 -0.04 1.46 1.13 1mloA1 LYS 140 HG3 -0.03 -0.06 0.04 -0.04 1.46 1.37 1mloA1 LYS 140 HD2 0.00 0.08 -0.02 -0.04 1.69 1.72 1mloA1 LYS 140 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1mloA1 LYS 140 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1mloA1 LYS 140 HE3 -0.00 0.06 -0.02 -0.04 2.99 2.99 1mloA1 ASP 141 H -0.06 0.63 -0.07 -0.55 8.40 8.35 1mloA1 ASP 141 HA -0.02 0.03 0.45 -0.75 4.63 4.33 1mloA1 ASP 141 HB2 -0.00 0.15 0.19 -0.04 2.71 3.01 1mloA1 ASP 141 HB3 0.03 -0.09 0.00 -0.04 2.70 2.61 1mloA1 ILE 142 H -0.34 0.64 -0.07 -0.55 8.25 7.93 1mloA1 ILE 142 HA -0.25 -0.00 0.49 -0.75 4.18 3.66 1mloA1 ILE 142 HB -0.62 0.10 0.11 -0.04 1.89 1.44 1mloA1 ILE 142 HG12 -0.47 -0.04 0.02 -0.04 1.49 0.96 1mloA1 ILE 142 HG13 -1.26 -0.00 -0.06 -0.04 1.21 -0.15 1mloA1 ILE 142 HG23 -0.76 -0.02 -0.23 -0.04 0.93 -0.12 1mloA1 ILE 142 HD13 -0.24 -0.02 -0.07 -0.04 0.88 0.51 1mloA1 ALA 143 H -0.27 0.68 -0.10 -0.55 8.40 8.16 1mloA1 ALA 143 HA -0.29 -0.01 0.51 -0.75 4.34 3.80 1mloA1 ALA 143 HB3 -0.12 0.02 0.09 -0.04 1.41 1.36 1mloA1 ALA 144 H -0.08 0.46 -0.21 -0.55 8.40 8.03 1mloA1 ALA 144 HA -0.01 0.02 0.65 -0.75 4.34 4.26 1mloA1 ALA 144 HB3 -0.01 0.03 0.15 -0.04 1.41 1.54 1mloA1 LYS 145 H -0.03 0.49 -0.09 -0.55 8.42 8.23 1mloA1 LYS 145 HA 0.04 0.01 0.38 -0.75 4.32 4.00 1mloA1 LYS 145 HB2 0.02 0.12 0.21 -0.04 1.87 2.17 1mloA1 LYS 145 HB3 0.07 -0.05 0.00 -0.04 1.79 1.78 1mloA1 LYS 145 HG2 0.00 -0.02 -0.01 -0.04 1.46 1.39 1mloA1 LYS 145 HG3 0.03 -0.05 0.03 -0.04 1.46 1.43 1mloA1 LYS 145 HD2 0.02 -0.05 -0.06 -0.04 1.69 1.57 1mloA1 LYS 145 HD3 0.00 -0.16 0.03 -0.04 1.68 1.51 1mloA1 LYS 145 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.93 1mloA1 LYS 145 HE3 0.04 -0.10 0.01 -0.04 2.99 2.89 1mloA1 TYR 146 H 0.15 0.60 -0.07 -0.55 8.29 8.42 1mloA1 TYR 146 HA 0.08 -0.02 0.39 -0.75 4.56 4.26 1mloA1 TYR 146 HB2 0.00 0.06 0.26 -0.04 3.06 3.35 1mloA1 TYR 146 HB3 0.06 0.18 0.06 -0.04 2.98 3.24 1mloA1 TYR 146 HD2 0.01 -0.06 0.02 -0.04 7.15 7.08 1mloA1 TYR 146 HE2 0.13 -0.05 -0.02 -0.04 6.85 6.87 1mloA1 LYS 147 H 0.10 0.46 -0.21 -0.55 8.42 8.22 1mloA1 LYS 147 HA 0.05 0.05 0.43 -0.75 4.32 4.10 1mloA1 LYS 147 HB2 0.02 0.03 0.08 -0.04 1.87 1.97 1mloA1 LYS 147 HB3 0.02 -0.08 0.04 -0.04 1.79 1.73 1mloA1 LYS 147 HG2 0.03 0.43 0.34 -0.04 1.46 2.22 1mloA1 LYS 147 HG3 0.01 -0.11 0.08 -0.04 1.46 1.39 1mloA1 LYS 147 HD2 0.00 -0.08 0.01 -0.04 1.69 1.58 1mloA1 LYS 147 HD3 0.05 0.05 -0.02 -0.04 1.68 1.71 1mloA1 LYS 147 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.88 1mloA1 LYS 147 HE3 -0.02 -0.09 0.04 -0.04 2.99 2.87 1mloA1 GLU 148 H 0.05 0.45 -0.05 -0.55 8.60 8.50 1mloA1 GLU 148 HA 0.02 -0.02 0.48 -0.75 4.29 4.02 1mloA1 GLU 148 HB2 0.04 0.10 0.05 -0.04 2.09 2.23 1mloA1 GLU 148 HB3 0.02 -0.07 -0.02 -0.04 1.99 1.88 1mloA1 GLU 148 HG2 0.02 -0.06 0.07 -0.04 2.34 2.32 1mloA1 GLU 148 HG3 0.03 0.25 0.14 -0.04 2.34 2.72 1mloA1 LEU 149 H 0.07 0.57 -0.24 -0.55 8.37 8.22 1mloA1 LEU 149 HA 0.02 0.05 0.74 -0.75 4.35 4.40 1mloA1 LEU 149 HB2 0.05 0.06 0.08 -0.04 1.64 1.80 1mloA1 LEU 149 HB3 -0.00 -0.06 0.06 -0.04 1.64 1.60 1mloA1 LEU 149 HG 0.05 0.09 -0.02 -0.04 1.64 1.72 1mloA1 LEU 149 HD13 0.07 -0.03 -0.20 -0.04 0.93 0.73 1mloA1 LEU 149 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 1mloA1 GLY 150 H 0.04 0.45 -0.25 -0.55 8.43 8.12 1mloA1 GLY 150 HA2 0.02 -0.01 0.29 -0.51 4.01 3.80 1mloA1 GLY 150 HA3 0.01 0.10 0.53 -0.51 4.01 4.14 1mloA1 TYR 151 H 0.10 0.42 0.02 -0.55 8.29 8.28 1mloA1 TYR 151 HA -0.10 0.11 0.74 -0.75 4.56 4.55 1mloA1 TYR 151 HB2 -0.24 0.03 -0.03 -0.04 3.06 2.78 1mloA1 TYR 151 HB3 -0.31 -0.07 0.05 -0.04 2.98 2.61 1mloA1 TYR 151 HD2 -0.95 -0.03 0.00 -0.04 7.15 6.13 1mloA1 TYR 151 HE2 -0.21 0.14 -0.09 -0.04 6.85 6.65 1mloA1 GLN 152 H -0.21 0.32 0.01 -0.55 8.47 8.04 1mloA1 GLN 152 HA -0.21 0.13 0.68 -0.75 4.36 4.20 1mloA1 GLN 152 HB2 -0.04 0.06 -0.78 -0.04 2.15 1.35 1mloA1 GLN 152 HB3 -0.06 0.01 -0.41 -0.04 2.02 1.52 1mloA1 GLN 152 HG2 -0.07 0.25 0.11 -0.04 2.40 2.64 1mloA1 GLN 152 HG3 -0.04 0.03 -0.08 -0.04 2.39 2.26 1mloA1 GLN 152 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 1mloA1 GLN 152 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.60 1mloA1 GLY 153 H -0.08 0.25 -0.02 -0.55 8.43 8.04 1mloA1 GLY 153 HA2 -0.06 0.10 0.30 -0.51 4.01 3.83 1mloA1 GLY 153 HA3 -0.11 0.16 -0.41 -0.51 4.01 3.14