============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 4 1.000 -23.664 -14.458 23.367 -99.200 -91.000 PHE 5 1.000 -20.272 -10.167 30.227 -99.200 -91.000 HIS 8 0.900 -19.157 -15.294 26.606 -99.200 -91.000 HIS 15 0.900 -14.021 -9.030 12.129 -99.200 -91.000 TYR 17 0.840 -4.302 -3.396 18.632 -99.200 -91.000 TYR 37 0.840 -20.713 -1.747 25.961 -99.200 -91.000 PHE 42 1.000 -5.459 10.863 23.185 -99.200 -91.000 PHE 47 1.000 -9.785 7.994 19.002 -99.200 -91.000 HIS 50 0.900 -10.506 10.260 11.743 -99.200 -91.000 PHE 51 1.000 -9.279 13.940 11.078 -99.200 -91.000 PHE 57 1.000 -13.982 4.322 16.557 -99.200 -91.000 PHE 72 1.000 -21.861 -12.711 18.842 -99.200 -91.000 PHE 75 1.000 -21.002 -18.908 13.607 -99.200 -91.000 TRP 79 1.040 -23.819 -23.261 11.730 -99.200 -91.000 TRP6 79 1.020 -23.429 -21.475 10.223 -99.200 -91.000 PHE 81 1.000 -20.148 -18.615 22.491 -99.200 -91.000 TYR 92 0.840 -14.735 -12.552 3.185 -99.200 -91.000 PHE 93 1.000 -18.296 -5.397 6.378 -99.200 -91.000 PHE 101 1.000 -20.119 8.298 8.677 -99.200 -91.000 TYR 113 0.840 -20.787 -0.940 17.240 -99.200 -91.000 HIS 114 0.900 -29.606 0.463 19.982 -99.200 -91.000 HIS 120 0.900 -33.429 -15.132 8.395 -99.200 -91.000 TRP 125 1.040 -27.706 -13.947 7.660 -99.200 -91.000 TRP6 125 1.020 -29.138 -14.068 9.536 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dozA1 GLN 9 HA -0.17 -0.06 0.20 -0.75 4.36 3.57 3dozA1 GLN 9 HB2 -0.54 -0.01 0.02 -0.04 2.15 1.58 3dozA1 GLN 9 HB3 -1.35 -0.01 -0.17 -0.04 2.02 0.46 3dozA1 GLN 9 HG2 -0.33 -0.09 0.12 -0.04 2.40 2.06 3dozA1 GLN 9 HG3 -0.28 0.01 0.07 -0.04 2.39 2.15 3dozA1 GLN 9 HE21 -0.19 -0.09 0.10 -0.04 6.97 6.74 3dozA1 GLN 9 HE22 -0.20 -0.07 0.10 -0.04 7.69 7.47 3dozA1 SER 10 H -0.23 -0.01 0.14 -0.55 8.46 7.82 3dozA1 SER 10 HA 0.08 0.25 0.86 -0.75 4.49 4.92 3dozA1 SER 10 HB2 0.00 0.14 0.06 -0.04 3.95 4.11 3dozA1 SER 10 HB3 -0.05 -0.03 0.07 -0.04 3.93 3.87 3dozA1 GLN 11 H -0.39 0.03 0.09 -0.55 8.47 7.65 3dozA1 GLN 11 HA -0.15 0.41 0.80 -0.75 4.36 4.67 3dozA1 GLN 11 HB2 -0.13 -0.10 0.09 -0.04 2.15 1.97 3dozA1 GLN 11 HB3 -0.15 -0.06 0.01 -0.04 2.02 1.78 3dozA1 GLN 11 HG2 -0.15 0.14 0.29 -0.04 2.40 2.64 3dozA1 GLN 11 HG3 -0.08 0.07 0.04 -0.04 2.39 2.38 3dozA1 GLN 11 HE21 -0.10 -0.06 -0.03 -0.04 6.97 6.74 3dozA1 GLN 11 HE22 -0.17 0.01 -0.01 -0.04 7.69 7.48 3dozA1 PHE 12 H -0.07 0.51 0.24 -0.55 8.34 8.47 3dozA1 PHE 12 HA -0.07 0.16 0.92 -0.75 4.62 4.89 3dozA1 PHE 12 HB2 -0.20 -0.04 -0.04 -0.04 3.15 2.83 3dozA1 PHE 12 HB3 0.09 -0.03 -0.05 -0.04 3.06 3.03 3dozA1 PHE 12 HD2 -0.30 -0.04 -0.23 -0.04 7.28 6.67 3dozA1 PHE 12 HE2 -0.19 0.07 -0.21 -0.04 7.38 7.01 3dozA1 PHE 12 HZ 0.09 0.16 -0.12 -0.04 7.32 7.41 3dozA1 PHE 13 H 1.05 0.14 0.18 -0.55 8.34 9.15 3dozA1 PHE 13 HA 0.04 0.22 0.91 -0.75 4.62 5.04 3dozA1 PHE 13 HB2 0.07 -0.04 0.10 -0.04 3.15 3.24 3dozA1 PHE 13 HB3 0.02 -0.01 0.19 -0.04 3.06 3.22 3dozA1 PHE 13 HD2 0.09 -0.02 0.01 -0.04 7.28 7.32 3dozA1 PHE 13 HE2 -0.01 0.05 -0.07 -0.04 7.38 7.32 3dozA1 PHE 13 HZ -0.00 0.03 -0.05 -0.04 7.32 7.26 3dozA1 ILE 14 H 0.14 0.25 0.25 -0.55 8.25 8.35 3dozA1 ILE 14 HA 0.06 0.09 0.33 -0.75 4.18 3.90 3dozA1 ILE 14 HB 0.03 0.16 0.26 -0.04 1.89 2.30 3dozA1 ILE 14 HG12 0.03 0.00 0.03 -0.04 1.49 1.51 3dozA1 ILE 14 HG13 0.04 -0.01 -0.11 -0.04 1.21 1.09 3dozA1 ILE 14 HG23 0.06 -0.01 0.06 -0.04 0.93 1.00 3dozA1 ILE 14 HD13 0.02 -0.01 0.08 -0.04 0.88 0.94 3dozA1 GLU 15 H 0.03 0.06 -0.20 -0.55 8.60 7.96 3dozA1 GLU 15 HA 0.01 0.11 0.40 -0.75 4.29 4.06 3dozA1 GLU 15 HB2 -0.10 0.07 0.00 -0.04 2.09 2.03 3dozA1 GLU 15 HB3 -0.06 0.02 0.09 -0.04 1.99 2.00 3dozA1 GLU 15 HG2 -0.39 -0.14 -0.00 -0.04 2.34 1.76 3dozA1 GLU 15 HG3 -0.37 0.07 -0.03 -0.04 2.34 1.97 3dozA1 HIS 16 H 0.06 0.33 -0.18 -0.55 8.41 8.07 3dozA1 HIS 16 HA 0.51 0.11 0.47 -0.75 4.63 4.96 3dozA1 HIS 16 HB2 0.37 0.04 0.07 -0.04 3.26 3.70 3dozA1 HIS 16 HB3 0.53 0.05 -0.03 -0.04 3.20 3.71 3dozA1 HIS 16 HD2 -0.08 0.07 -0.00 -0.04 6.97 6.90 3dozA1 HIS 16 HE1 0.05 0.03 0.05 -0.04 7.75 7.84 3dozA1 ILE 17 H 0.25 0.32 -0.14 -0.55 8.25 8.13 3dozA1 ILE 17 HA 0.34 0.02 0.33 -0.75 4.18 4.12 3dozA1 ILE 17 HB 0.06 0.10 0.03 -0.04 1.89 2.05 3dozA1 ILE 17 HG12 -0.23 -0.01 -0.20 -0.04 1.49 1.00 3dozA1 ILE 17 HG13 0.06 0.02 -0.31 -0.04 1.21 0.94 3dozA1 ILE 17 HG23 0.03 0.03 -0.14 -0.04 0.93 0.81 3dozA1 ILE 17 HD13 -0.10 -0.00 -0.49 -0.04 0.88 0.25 3dozA1 LEU 18 H 0.11 0.54 -0.26 -0.55 8.37 8.22 3dozA1 LEU 18 HA 0.05 0.11 0.37 -0.75 4.35 4.12 3dozA1 LEU 18 HB2 0.06 0.09 0.11 -0.04 1.64 1.86 3dozA1 LEU 18 HB3 0.03 -0.01 0.02 -0.04 1.64 1.64 3dozA1 LEU 18 HG 0.05 0.03 0.04 -0.04 1.64 1.72 3dozA1 LEU 18 HD13 0.03 -0.05 -0.05 -0.04 0.93 0.82 3dozA1 LEU 18 HD23 0.04 0.00 0.03 -0.04 0.89 0.92 3dozA1 GLN 19 H 0.13 0.28 -0.52 -0.55 8.47 7.82 3dozA1 GLN 19 HA -0.04 0.13 0.67 -0.75 4.36 4.37 3dozA1 GLN 19 HB2 0.11 0.09 0.10 -0.04 2.15 2.41 3dozA1 GLN 19 HB3 -0.12 -0.11 0.10 -0.04 2.02 1.85 3dozA1 GLN 19 HG2 0.03 -0.02 -0.00 -0.04 2.40 2.36 3dozA1 GLN 19 HG3 0.10 0.16 0.02 -0.04 2.39 2.63 3dozA1 GLN 19 HE21 0.15 -0.04 0.00 -0.04 6.97 7.04 3dozA1 GLN 19 HE22 0.05 0.00 0.01 -0.04 7.69 7.71 3dozA1 ILE 20 H 0.02 0.27 -0.26 -0.55 8.25 7.74 3dozA1 ILE 20 HA -0.40 0.13 0.87 -0.75 4.18 4.02 3dozA1 ILE 20 HB 0.08 -0.01 0.09 -0.04 1.89 2.00 3dozA1 ILE 20 HG12 -0.04 0.17 -0.15 -0.04 1.49 1.43 3dozA1 ILE 20 HG13 -0.24 -0.08 -0.13 -0.04 1.21 0.73 3dozA1 ILE 20 HG23 -0.67 -0.02 -0.13 -0.04 0.93 0.07 3dozA1 ILE 20 HD13 -0.64 0.03 -0.24 -0.04 0.88 -0.00 3dozA1 LEU 21 H 0.03 0.71 0.20 -0.55 8.37 8.76 3dozA1 LEU 21 HA -0.05 0.18 0.81 -0.75 4.35 4.53 3dozA1 LEU 21 HB2 0.07 0.06 0.04 -0.04 1.64 1.76 3dozA1 LEU 21 HB3 0.17 -0.16 0.03 -0.04 1.64 1.65 3dozA1 LEU 21 HG 0.17 -0.02 -0.02 -0.04 1.64 1.73 3dozA1 LEU 21 HD13 -0.11 -0.02 -0.08 -0.04 0.93 0.69 3dozA1 LEU 21 HD23 0.02 0.02 -0.14 -0.04 0.89 0.76 3dozA1 PRO 22 HA -0.07 0.18 0.51 -0.51 4.44 4.55 3dozA1 PRO 22 HB2 -0.16 -0.03 0.02 -0.04 2.28 2.07 3dozA1 PRO 22 HB3 -0.15 0.17 0.07 -0.04 2.02 2.07 3dozA1 PRO 22 HG2 -0.34 -0.06 0.05 -0.04 2.03 1.64 3dozA1 PRO 22 HG3 -0.21 0.02 0.12 -0.04 2.03 1.92 3dozA1 PRO 22 HD2 0.16 -0.04 0.25 -0.04 3.68 4.02 3dozA1 PRO 22 HD3 -0.12 0.31 0.21 -0.04 3.65 4.02 3dozA1 HIS 23 H 0.30 0.01 -0.15 -0.55 8.41 8.02 3dozA1 HIS 23 HA -0.03 0.02 0.28 -0.75 4.63 4.14 3dozA1 HIS 23 HB2 -0.01 -0.06 -0.07 -0.04 3.26 3.08 3dozA1 HIS 23 HB3 -0.01 0.02 -0.31 -0.04 3.20 2.86 3dozA1 HIS 23 HD2 -0.01 0.10 0.03 -0.04 6.97 7.04 3dozA1 HIS 23 HE1 -0.05 0.02 0.06 -0.04 7.75 7.73 3dozA1 ARG 24 H 0.04 0.19 0.12 -0.55 8.46 8.25 3dozA1 ARG 24 HA 0.07 0.15 0.65 -0.75 4.34 4.46 3dozA1 ARG 24 HB2 0.02 0.02 -0.01 -0.04 1.90 1.89 3dozA1 ARG 24 HB3 0.06 -0.09 0.14 -0.04 1.80 1.87 3dozA1 ARG 24 HG2 0.01 0.34 -0.50 -0.04 1.67 1.48 3dozA1 ARG 24 HG3 0.01 -0.04 -0.04 -0.04 1.67 1.56 3dozA1 ARG 24 HD2 0.04 -0.15 0.09 -0.04 3.22 3.16 3dozA1 ARG 24 HD3 0.05 0.04 0.20 -0.04 3.22 3.47 3dozA1 TYR 25 H 0.17 0.19 0.15 -0.55 8.29 8.25 3dozA1 TYR 25 HA 0.02 -0.08 0.49 -0.75 4.56 4.23 3dozA1 TYR 25 HB2 0.01 0.02 0.16 -0.04 3.06 3.21 3dozA1 TYR 25 HB3 0.00 0.05 0.13 -0.04 2.98 3.12 3dozA1 TYR 25 HD2 0.01 0.02 -0.12 -0.04 7.15 7.01 3dozA1 TYR 25 HE2 0.00 0.00 0.01 -0.04 6.85 6.83 3dozA1 PRO 26 HA -0.76 -0.00 0.36 -0.51 4.44 3.52 3dozA1 PRO 26 HB2 -0.54 -0.02 0.21 -0.04 2.28 1.89 3dozA1 PRO 26 HB3 -1.62 0.00 0.11 -0.04 2.02 0.47 3dozA1 PRO 26 HG2 -0.23 0.05 -0.01 -0.04 2.03 1.79 3dozA1 PRO 26 HG3 -0.25 0.02 0.06 -0.04 2.03 1.82 3dozA1 PRO 26 HD2 -0.11 0.13 0.29 -0.04 3.68 3.95 3dozA1 PRO 26 HD3 -0.10 0.10 0.04 -0.04 3.65 3.66 3dozA1 MET 27 H -0.06 0.82 0.28 -0.55 8.47 8.97 3dozA1 MET 27 HA -0.03 0.20 0.91 -0.75 4.52 4.85 3dozA1 MET 27 HB2 -0.00 0.09 0.03 -0.04 2.15 2.23 3dozA1 MET 27 HB3 0.09 -0.05 0.11 -0.04 2.03 2.14 3dozA1 MET 27 HG2 -0.08 -0.01 -0.29 -0.04 2.63 2.21 3dozA1 MET 27 HG3 -0.03 -0.00 -0.05 -0.04 2.56 2.44 3dozA1 MET 27 HE3 0.03 -0.02 0.02 -0.04 2.10 2.09 3dozA1 LEU 28 H 0.03 0.05 -0.28 -0.55 8.37 7.63 3dozA1 LEU 28 HA 0.05 0.11 0.52 -0.75 4.35 4.27 3dozA1 LEU 28 HB2 0.09 0.10 -0.44 -0.04 1.64 1.35 3dozA1 LEU 28 HB3 0.07 -0.08 -0.04 -0.04 1.64 1.54 3dozA1 LEU 28 HG 0.03 -0.06 -0.20 -0.04 1.64 1.37 3dozA1 LEU 28 HD13 0.01 0.01 -0.10 -0.04 0.93 0.80 3dozA1 LEU 28 HD23 0.05 0.05 -0.09 -0.04 0.89 0.87 3dozA1 LEU 29 H -0.03 0.23 -0.05 -0.55 8.37 7.98 3dozA1 LEU 29 HA 0.08 0.22 0.83 -0.75 4.35 4.72 3dozA1 LEU 29 HB2 0.05 0.01 -0.03 -0.04 1.64 1.63 3dozA1 LEU 29 HB3 0.20 -0.01 0.08 -0.04 1.64 1.86 3dozA1 LEU 29 HG 0.05 0.14 -0.46 -0.04 1.64 1.33 3dozA1 LEU 29 HD13 0.10 -0.01 -0.07 -0.04 0.93 0.91 3dozA1 LEU 29 HD23 0.10 0.07 -0.40 -0.04 0.89 0.62 3dozA1 VAL 30 H 0.02 0.26 -0.36 -0.55 8.24 7.61 3dozA1 VAL 30 HA 0.13 0.15 0.68 -0.75 4.13 4.33 3dozA1 VAL 30 HB -0.04 -0.01 -0.06 -0.04 2.12 1.97 3dozA1 VAL 30 HG13 -0.04 -0.02 -0.17 -0.04 0.97 0.70 3dozA1 VAL 30 HG23 0.01 -0.01 -0.33 -0.04 0.95 0.57 3dozA1 ASP 31 H -0.14 0.53 0.38 -0.55 8.40 8.62 3dozA1 ASP 31 HA -0.07 0.16 0.82 -0.75 4.63 4.79 3dozA1 ASP 31 HB2 -0.32 0.06 0.13 -0.04 2.71 2.55 3dozA1 ASP 31 HB3 -0.13 -0.03 0.08 -0.04 2.70 2.57 3dozA1 ARG 32 H -0.42 0.34 0.26 -0.55 8.46 8.10 3dozA1 ARG 32 HA -0.25 0.14 0.64 -0.75 4.34 4.11 3dozA1 ARG 32 HB2 -0.45 0.01 -0.39 -0.04 1.90 1.02 3dozA1 ARG 32 HB3 -0.95 -0.05 -0.08 -0.04 1.80 0.68 3dozA1 ARG 32 HG2 -0.43 0.08 -0.07 -0.04 1.67 1.21 3dozA1 ARG 32 HG3 -0.49 -0.03 0.19 -0.04 1.67 1.29 3dozA1 ARG 32 HD2 -0.02 -0.02 -0.10 -0.04 3.22 3.04 3dozA1 ARG 32 HD3 -0.45 0.02 -0.07 -0.04 3.22 2.68 3dozA1 ILE 33 H -0.25 0.77 0.32 -0.55 8.25 8.54 3dozA1 ILE 33 HA -0.14 0.12 1.16 -0.75 4.18 4.56 3dozA1 ILE 33 HB -0.06 -0.12 0.14 -0.04 1.89 1.81 3dozA1 ILE 33 HG12 -0.32 0.03 -0.12 -0.04 1.49 1.04 3dozA1 ILE 33 HG13 -0.35 -0.13 -0.41 -0.04 1.21 0.28 3dozA1 ILE 33 HG23 -0.04 0.04 -0.19 -0.04 0.93 0.70 3dozA1 ILE 33 HD13 -1.36 0.01 -0.16 -0.04 0.88 -0.67 3dozA1 THR 34 H -0.05 0.40 0.35 -0.55 8.28 8.43 3dozA1 THR 34 HA -0.09 0.10 0.87 -0.75 4.39 4.51 3dozA1 THR 34 HB -0.02 -0.00 0.05 -0.04 4.32 4.30 3dozA1 THR 34 HG23 0.07 -0.02 -0.12 -0.04 1.22 1.11 3dozA1 GLU 35 H -0.03 0.39 0.30 -0.55 8.60 8.72 3dozA1 GLU 35 HA -0.00 0.23 0.84 -0.75 4.29 4.60 3dozA1 GLU 35 HB2 -0.02 -0.11 0.04 -0.04 2.09 1.96 3dozA1 GLU 35 HB3 0.01 0.01 -0.04 -0.04 1.99 1.93 3dozA1 GLU 35 HG2 -0.01 0.12 -0.05 -0.04 2.34 2.36 3dozA1 GLU 35 HG3 -0.03 -0.12 -0.42 -0.04 2.34 1.73 3dozA1 LEU 36 H 0.05 0.25 0.16 -0.55 8.37 8.28 3dozA1 LEU 36 HA 0.08 0.19 0.89 -0.75 4.35 4.76 3dozA1 LEU 36 HB2 0.22 -0.03 -0.24 -0.04 1.64 1.55 3dozA1 LEU 36 HB3 0.24 0.07 0.16 -0.04 1.64 2.07 3dozA1 LEU 36 HG 0.16 -0.02 -0.21 -0.04 1.64 1.54 3dozA1 LEU 36 HD13 0.15 0.01 0.01 -0.04 0.93 1.07 3dozA1 LEU 36 HD23 0.40 0.03 -0.15 -0.04 0.89 1.13 3dozA1 GLN 37 H 0.07 0.83 0.28 -0.55 8.47 9.10 3dozA1 GLN 37 HA 0.06 0.14 0.83 -0.75 4.36 4.64 3dozA1 GLN 37 HB2 0.05 -0.03 0.07 -0.04 2.15 2.19 3dozA1 GLN 37 HB3 0.05 -0.13 0.15 -0.04 2.02 2.05 3dozA1 GLN 37 HG2 0.04 0.07 0.01 -0.04 2.40 2.47 3dozA1 GLN 37 HG3 0.04 0.04 0.09 -0.04 2.39 2.51 3dozA1 GLN 37 HE21 0.03 -0.02 -0.03 -0.04 6.97 6.92 3dozA1 GLN 37 HE22 0.03 0.04 -0.02 -0.04 7.69 7.70 3dozA1 ALA 38 H 0.06 0.17 0.06 -0.55 8.40 8.14 3dozA1 ALA 38 HA 0.05 0.02 0.31 -0.75 4.34 3.97 3dozA1 ALA 38 HB3 0.03 0.05 0.10 -0.04 1.41 1.54 3dozA1 ASN 39 H 0.08 0.17 0.16 -0.55 8.53 8.39 3dozA1 ASN 39 HA 0.23 0.01 0.29 -0.75 4.76 4.53 3dozA1 ASN 39 HB2 0.01 0.15 -0.21 -0.04 2.88 2.79 3dozA1 ASN 39 HB3 -0.14 -0.02 0.16 -0.04 2.79 2.74 3dozA1 ASN 39 HD21 -0.02 0.14 -0.03 -0.04 7.03 7.08 3dozA1 ASN 39 HD22 0.00 -0.00 -0.20 -0.04 7.74 7.50 3dozA1 GLN 40 H 0.10 0.21 -0.43 -0.55 8.47 7.80 3dozA1 GLN 40 HA 0.09 0.16 0.99 -0.75 4.36 4.85 3dozA1 GLN 40 HB2 0.06 0.27 -0.23 -0.04 2.15 2.21 3dozA1 GLN 40 HB3 0.06 -0.11 0.04 -0.04 2.02 1.97 3dozA1 GLN 40 HG2 0.05 -0.07 -0.04 -0.04 2.40 2.30 3dozA1 GLN 40 HG3 0.06 0.06 0.04 -0.04 2.39 2.51 3dozA1 GLN 40 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.91 3dozA1 GLN 40 HE22 0.04 -0.03 -0.02 -0.04 7.69 7.63 3dozA1 LYS 41 H 0.07 0.57 0.31 -0.55 8.42 8.82 3dozA1 LYS 41 HA 0.08 0.18 0.88 -0.75 4.32 4.70 3dozA1 LYS 41 HB2 0.06 0.13 0.16 -0.04 1.87 2.18 3dozA1 LYS 41 HB3 0.06 0.00 -0.32 -0.04 1.79 1.49 3dozA1 LYS 41 HG2 0.05 -0.02 -0.10 -0.04 1.46 1.35 3dozA1 LYS 41 HG3 0.05 -0.09 -0.30 -0.04 1.46 1.08 3dozA1 LYS 41 HD2 0.03 -0.02 -0.24 -0.04 1.69 1.42 3dozA1 LYS 41 HD3 0.07 0.04 -0.10 -0.04 1.68 1.64 3dozA1 LYS 41 HE2 0.05 0.01 -0.09 -0.04 2.99 2.92 3dozA1 LYS 41 HE3 0.04 -0.03 -0.12 -0.04 2.99 2.85 3dozA1 ILE 42 H 0.05 0.75 0.39 -0.55 8.25 8.89 3dozA1 ILE 42 HA 0.04 0.25 0.80 -0.75 4.18 4.52 3dozA1 ILE 42 HB 0.07 0.00 -0.06 -0.04 1.89 1.86 3dozA1 ILE 42 HG12 -0.02 -0.09 -0.25 -0.04 1.49 1.09 3dozA1 ILE 42 HG13 0.01 0.18 0.15 -0.04 1.21 1.52 3dozA1 ILE 42 HG23 0.04 0.00 -0.15 -0.04 0.93 0.78 3dozA1 ILE 42 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.73 3dozA1 VAL 43 H -0.02 0.79 0.39 -0.55 8.24 8.85 3dozA1 VAL 43 HA -0.13 0.41 1.11 -0.75 4.13 4.77 3dozA1 VAL 43 HB -0.09 -0.12 0.19 -0.04 2.12 2.06 3dozA1 VAL 43 HG13 -0.39 0.00 -0.05 -0.04 0.97 0.50 3dozA1 VAL 43 HG23 -0.14 -0.01 -0.14 -0.04 0.95 0.62 3dozA1 ALA 44 H 0.01 0.59 0.41 -0.55 8.40 8.87 3dozA1 ALA 44 HA -0.04 0.00 1.03 -0.75 4.34 4.58 3dozA1 ALA 44 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 3dozA1 TYR 45 H -0.21 0.55 0.44 -0.55 8.29 8.52 3dozA1 TYR 45 HA -0.48 0.25 0.84 -0.75 4.56 4.41 3dozA1 TYR 45 HB2 -0.21 0.03 -0.22 -0.04 3.06 2.62 3dozA1 TYR 45 HB3 -0.16 0.03 -0.23 -0.04 2.98 2.57 3dozA1 TYR 45 HD2 -0.11 -0.02 -0.35 -0.04 7.15 6.63 3dozA1 TYR 45 HE2 -0.08 0.01 -0.14 -0.04 6.85 6.60 3dozA1 LYS 46 H -0.21 0.72 0.26 -0.55 8.42 8.63 3dozA1 LYS 46 HA -0.07 -0.05 0.88 -0.75 4.32 4.33 3dozA1 LYS 46 HB2 0.07 0.17 -0.07 -0.04 1.87 2.01 3dozA1 LYS 46 HB3 -0.14 -0.01 0.08 -0.04 1.79 1.68 3dozA1 LYS 46 HG2 -0.04 0.15 -0.12 -0.04 1.46 1.41 3dozA1 LYS 46 HG3 0.03 -0.10 -0.27 -0.04 1.46 1.09 3dozA1 LYS 46 HD2 0.13 0.09 -0.07 -0.04 1.69 1.79 3dozA1 LYS 46 HD3 -0.31 -0.06 -0.17 -0.04 1.68 1.10 3dozA1 LYS 46 HE2 0.10 0.01 -0.08 -0.04 2.99 2.99 3dozA1 LYS 46 HE3 0.25 -0.04 -0.09 -0.04 2.99 3.06 3dozA1 ASN 47 H 0.03 0.10 0.09 -0.55 8.53 8.20 3dozA1 ASN 47 HA 0.02 0.12 0.70 -0.75 4.76 4.84 3dozA1 ASN 47 HB2 0.06 -0.04 0.08 -0.04 2.88 2.94 3dozA1 ASN 47 HB3 0.04 0.04 -0.11 -0.04 2.79 2.72 3dozA1 ASN 47 HD21 0.14 0.02 -0.05 -0.04 7.03 7.10 3dozA1 ASN 47 HD22 0.10 -0.01 -0.03 -0.04 7.74 7.76 3dozA1 ILE 48 H -0.04 0.73 0.30 -0.55 8.25 8.70 3dozA1 ILE 48 HA -0.02 0.16 0.90 -0.75 4.18 4.47 3dozA1 ILE 48 HB -0.04 0.03 0.08 -0.04 1.89 1.91 3dozA1 ILE 48 HG12 -0.21 0.03 -0.20 -0.04 1.49 1.06 3dozA1 ILE 48 HG13 -0.29 -0.03 -0.17 -0.04 1.21 0.67 3dozA1 ILE 48 HG23 0.17 -0.03 -0.32 -0.04 0.93 0.72 3dozA1 ILE 48 HD13 -0.85 0.06 -0.26 -0.04 0.88 -0.22 3dozA1 THR 49 H 0.16 0.32 0.10 -0.55 8.28 8.31 3dozA1 THR 49 HA 0.03 0.09 0.89 -0.75 4.39 4.65 3dozA1 THR 49 HB 0.06 0.09 -0.19 -0.04 4.32 4.24 3dozA1 THR 49 HG23 0.11 0.01 -0.18 -0.04 1.22 1.12 3dozA1 PHE 50 H 0.13 0.20 0.15 -0.55 8.34 8.27 3dozA1 PHE 50 HA -0.30 0.11 0.42 -0.75 4.62 4.09 3dozA1 PHE 50 HB2 -0.11 0.03 0.14 -0.04 3.15 3.16 3dozA1 PHE 50 HB3 -0.03 0.00 0.06 -0.04 3.06 3.05 3dozA1 PHE 50 HD2 -0.08 -0.01 -0.06 -0.04 7.28 7.09 3dozA1 PHE 50 HE2 0.02 0.02 -0.02 -0.04 7.38 7.36 3dozA1 PHE 50 HZ 0.04 0.01 -0.02 -0.04 7.32 7.32 3dozA1 ASN 51 H 0.15 -0.02 -0.41 -0.55 8.53 7.70 3dozA1 ASN 51 HA 0.08 0.15 0.34 -0.75 4.76 4.58 3dozA1 ASN 51 HB2 0.12 -0.04 0.05 -0.04 2.88 2.97 3dozA1 ASN 51 HB3 0.10 -0.00 0.03 -0.04 2.79 2.88 3dozA1 ASN 51 HD21 0.05 0.02 0.02 -0.04 7.03 7.09 3dozA1 ASN 51 HD22 0.06 -0.02 0.03 -0.04 7.74 7.77 3dozA1 GLU 52 H 0.18 0.41 -0.64 -0.55 8.60 8.00 3dozA1 GLU 52 HA 0.12 0.17 0.94 -0.75 4.29 4.77 3dozA1 GLU 52 HB2 0.31 0.05 0.07 -0.04 2.09 2.48 3dozA1 GLU 52 HB3 0.04 -0.08 0.03 -0.04 1.99 1.94 3dozA1 GLU 52 HG2 0.15 0.05 -0.06 -0.04 2.34 2.44 3dozA1 GLU 52 HG3 0.21 -0.05 -0.24 -0.04 2.34 2.22 3dozA1 ASP 53 H 0.06 0.19 0.14 -0.55 8.40 8.25 3dozA1 ASP 53 HA -0.01 0.10 0.33 -0.75 4.63 4.29 3dozA1 ASP 53 HB2 0.10 0.03 0.15 -0.04 2.71 2.94 3dozA1 ASP 53 HB3 -0.05 0.02 0.08 -0.04 2.70 2.71 3dozA1 VAL 54 H -0.20 0.07 -0.25 -0.55 8.24 7.31 3dozA1 VAL 54 HA -0.23 0.07 0.30 -0.75 4.13 3.51 3dozA1 VAL 54 HB -0.67 0.09 -0.13 -0.04 2.12 1.38 3dozA1 VAL 54 HG13 -0.38 0.01 0.04 -0.04 0.97 0.60 3dozA1 VAL 54 HG23 -0.55 -0.01 -0.03 -0.04 0.95 0.31 3dozA1 PHE 55 H -0.28 0.36 -0.27 -0.55 8.34 7.60 3dozA1 PHE 55 HA -0.07 0.13 0.31 -0.75 4.62 4.23 3dozA1 PHE 55 HB2 -0.38 0.22 0.10 -0.04 3.15 3.05 3dozA1 PHE 55 HB3 -0.23 -0.04 0.05 -0.04 3.06 2.80 3dozA1 PHE 55 HD2 -0.03 0.05 0.03 -0.04 7.28 7.30 3dozA1 PHE 55 HE2 0.14 -0.02 -0.25 -0.04 7.38 7.21 3dozA1 PHE 55 HZ 0.32 -0.05 -0.18 -0.04 7.32 7.37 3dozA1 ASN 56 H -0.06 0.46 -0.40 -0.55 8.53 7.98 3dozA1 ASN 56 HA 0.01 0.01 0.37 -0.75 4.76 4.40 3dozA1 ASN 56 HB2 -0.03 0.21 0.15 -0.04 2.88 3.16 3dozA1 ASN 56 HB3 0.00 -0.03 -0.02 -0.04 2.79 2.69 3dozA1 ASN 56 HD21 0.00 -0.05 -0.01 -0.04 7.03 6.93 3dozA1 ASN 56 HD22 -0.01 0.07 0.10 -0.04 7.74 7.85 3dozA1 GLY 57 H -0.06 0.32 -0.24 -0.55 8.43 7.89 3dozA1 GLY 57 HA2 0.01 0.20 0.91 -0.51 4.01 4.62 3dozA1 GLY 57 HA3 -0.04 -0.04 0.31 -0.51 4.01 3.73 3dozA1 HIS 58 H -0.03 0.22 -0.41 -0.55 8.41 7.65 3dozA1 HIS 58 HA -1.14 0.07 0.67 -0.75 4.63 3.48 3dozA1 HIS 58 HB2 -0.47 0.02 -0.24 -0.04 3.26 2.53 3dozA1 HIS 58 HB3 -0.42 -0.00 0.10 -0.04 3.20 2.83 3dozA1 HIS 58 HD2 -0.45 -0.00 0.06 -0.04 6.97 6.54 3dozA1 HIS 58 HE1 -0.05 -0.06 -0.16 -0.04 7.75 7.45 3dozA1 PHE 59 H 0.28 0.52 0.05 -0.55 8.34 8.64 3dozA1 PHE 59 HA 0.01 0.10 -0.12 -0.75 4.62 3.86 3dozA1 PHE 59 HB2 -0.03 0.09 -0.04 -0.04 3.15 3.12 3dozA1 PHE 59 HB3 -0.04 0.06 0.01 -0.04 3.06 3.05 3dozA1 PHE 59 HD2 -0.13 0.11 -0.05 -0.04 7.28 7.17 3dozA1 PHE 59 HE2 -0.29 -0.02 -0.01 -0.04 7.38 7.02 3dozA1 PHE 59 HZ -0.34 -0.06 0.01 -0.04 7.32 6.89 3dozA1 PRO 60 HA 0.13 0.06 0.47 -0.51 4.44 4.59 3dozA1 PRO 60 HB2 0.09 -0.01 0.09 -0.04 2.28 2.41 3dozA1 PRO 60 HB3 0.08 0.02 0.11 -0.04 2.02 2.18 3dozA1 PRO 60 HG2 0.08 -0.00 0.09 -0.04 2.03 2.17 3dozA1 PRO 60 HG3 0.08 0.25 0.16 -0.04 2.03 2.48 3dozA1 PRO 60 HD2 0.20 0.08 0.11 -0.04 3.68 4.03 3dozA1 PRO 60 HD3 0.15 0.11 -0.01 -0.04 3.65 3.86 3dozA1 ASN 61 H 0.16 0.13 0.21 -0.55 8.53 8.48 3dozA1 ASN 61 HA 0.11 -0.03 0.36 -0.75 4.76 4.45 3dozA1 ASN 61 HB2 0.06 0.20 -0.21 -0.04 2.88 2.89 3dozA1 ASN 61 HB3 0.05 -0.01 0.22 -0.04 2.79 3.00 3dozA1 ASN 61 HD21 0.04 -0.02 -0.03 -0.04 7.03 6.98 3dozA1 ASN 61 HD22 0.05 0.05 -0.14 -0.04 7.74 7.66 3dozA1 LYS 62 H 0.18 0.54 -0.55 -0.55 8.42 8.04 3dozA1 LYS 62 HA 0.10 0.10 0.52 -0.75 4.32 4.29 3dozA1 LYS 62 HB2 0.07 0.08 -0.27 -0.04 1.87 1.71 3dozA1 LYS 62 HB3 0.16 -0.08 -0.02 -0.04 1.79 1.80 3dozA1 LYS 62 HG2 0.01 -0.05 -0.03 -0.04 1.46 1.35 3dozA1 LYS 62 HG3 0.12 -0.01 -0.10 -0.04 1.46 1.43 3dozA1 LYS 62 HD2 0.06 0.04 0.04 -0.04 1.69 1.78 3dozA1 LYS 62 HD3 0.03 0.05 0.06 -0.04 1.68 1.78 3dozA1 LYS 62 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.95 3dozA1 LYS 62 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.91 3dozA1 PRO 63 HA 0.35 0.09 0.51 -0.51 4.44 4.87 3dozA1 PRO 63 HB2 -0.05 -0.02 0.15 -0.04 2.28 2.32 3dozA1 PRO 63 HB3 -0.24 -0.02 0.09 -0.04 2.02 1.81 3dozA1 PRO 63 HG2 0.20 -0.00 0.07 -0.04 2.03 2.25 3dozA1 PRO 63 HG3 0.41 0.05 0.08 -0.04 2.03 2.53 3dozA1 PRO 63 HD2 0.09 0.12 0.08 -0.04 3.68 3.93 3dozA1 PRO 63 HD3 0.15 0.09 -0.17 -0.04 3.65 3.68 3dozA1 ILE 64 H 0.51 0.61 0.49 -0.55 8.25 9.31 3dozA1 ILE 64 HA 0.32 0.18 0.80 -0.75 4.18 4.73 3dozA1 ILE 64 HB 0.38 -0.01 -0.00 -0.04 1.89 2.22 3dozA1 ILE 64 HG12 0.19 0.06 -0.12 -0.04 1.49 1.57 3dozA1 ILE 64 HG13 0.26 0.10 -0.81 -0.04 1.21 0.72 3dozA1 ILE 64 HG23 0.24 -0.02 -0.15 -0.04 0.93 0.97 3dozA1 ILE 64 HD13 0.17 -0.04 -0.10 -0.04 0.88 0.88 3dozA1 PHE 65 H 0.52 0.54 0.17 -0.55 8.34 9.02 3dozA1 PHE 65 HA -0.15 0.04 0.40 -0.75 4.62 4.16 3dozA1 PHE 65 HB2 0.29 -0.03 -0.07 -0.04 3.15 3.31 3dozA1 PHE 65 HB3 0.09 -0.06 0.01 -0.04 3.06 3.06 3dozA1 PHE 65 HD2 -0.03 -0.03 -0.15 -0.04 7.28 7.03 3dozA1 PHE 65 HE2 -0.03 -0.02 -0.21 -0.04 7.38 7.08 3dozA1 PHE 65 HZ -0.01 0.02 -0.11 -0.04 7.32 7.18 3dozA1 PRO 66 HA -0.48 0.08 0.45 -0.51 4.44 3.98 3dozA1 PRO 66 HB2 -0.59 -0.17 0.11 -0.04 2.28 1.59 3dozA1 PRO 66 HB3 -0.58 0.03 0.12 -0.04 2.02 1.55 3dozA1 PRO 66 HG2 -0.76 0.02 0.09 -0.04 2.03 1.34 3dozA1 PRO 66 HG3 -1.54 0.19 0.14 -0.04 2.03 0.78 3dozA1 PRO 66 HD2 -1.43 0.01 0.17 -0.04 3.68 2.39 3dozA1 PRO 66 HD3 -0.81 0.26 0.26 -0.04 3.65 3.32 3dozA1 GLY 67 H -0.33 0.22 0.20 -0.55 8.43 7.97 3dozA1 GLY 67 HA2 -0.28 0.13 0.41 -0.51 4.01 3.76 3dozA1 GLY 67 HA3 -1.25 0.10 0.35 -0.51 4.01 2.69 3dozA1 VAL 68 H -0.11 0.14 -0.10 -0.55 8.24 7.62 3dozA1 VAL 68 HA 0.17 0.08 0.38 -0.75 4.13 4.02 3dozA1 VAL 68 HB 0.04 0.05 0.01 -0.04 2.12 2.17 3dozA1 VAL 68 HG13 0.08 0.02 0.03 -0.04 0.97 1.05 3dozA1 VAL 68 HG23 -0.11 0.01 -0.05 -0.04 0.95 0.76 3dozA1 LEU 69 H -0.20 0.13 -0.48 -0.55 8.37 7.27 3dozA1 LEU 69 HA -0.04 0.06 0.41 -0.75 4.35 4.02 3dozA1 LEU 69 HB2 -0.71 0.19 0.05 -0.04 1.64 1.12 3dozA1 LEU 69 HB3 -0.27 0.00 -0.02 -0.04 1.64 1.31 3dozA1 LEU 69 HG -0.36 -0.07 -0.00 -0.04 1.64 1.16 3dozA1 LEU 69 HD13 -0.52 0.02 0.01 -0.04 0.93 0.40 3dozA1 LEU 69 HD23 -0.11 0.01 -0.06 -0.04 0.89 0.69 3dozA1 ILE 70 H 0.10 0.38 -0.30 -0.55 8.25 7.88 3dozA1 ILE 70 HA 0.40 0.04 0.34 -0.75 4.18 4.21 3dozA1 ILE 70 HB 0.30 0.16 0.14 -0.04 1.89 2.45 3dozA1 ILE 70 HG12 0.41 -0.05 -0.08 -0.04 1.49 1.73 3dozA1 ILE 70 HG13 0.25 0.21 -0.05 -0.04 1.21 1.58 3dozA1 ILE 70 HG23 0.29 -0.02 -0.18 -0.04 0.93 0.98 3dozA1 ILE 70 HD13 0.21 -0.02 -0.04 -0.04 0.88 0.99 3dozA1 VAL 71 H 0.18 0.47 -0.14 -0.55 8.24 8.20 3dozA1 VAL 71 HA 0.02 0.01 0.26 -0.75 4.13 3.66 3dozA1 VAL 71 HB 0.08 0.20 0.14 -0.04 2.12 2.49 3dozA1 VAL 71 HG13 -0.07 -0.01 -0.16 -0.04 0.97 0.69 3dozA1 VAL 71 HG23 0.13 0.04 -0.01 -0.04 0.95 1.07 3dozA1 GLU 72 H 0.05 0.51 -0.26 -0.55 8.60 8.35 3dozA1 GLU 72 HA 0.09 -0.01 0.35 -0.75 4.29 3.97 3dozA1 GLU 72 HB2 0.11 0.02 0.08 -0.04 2.09 2.26 3dozA1 GLU 72 HB3 0.06 0.18 0.12 -0.04 1.99 2.31 3dozA1 GLU 72 HG2 0.08 0.01 -0.01 -0.04 2.34 2.38 3dozA1 GLU 72 HG3 0.07 -0.02 -0.17 -0.04 2.34 2.18 3dozA1 GLY 73 H -0.01 0.52 -0.29 -0.55 8.43 8.11 3dozA1 GLY 73 HA2 -0.23 -0.04 0.37 -0.51 4.01 3.60 3dozA1 GLY 73 HA3 -0.35 0.12 0.27 -0.51 4.01 3.54 3dozA1 MET 74 H -0.32 0.55 -0.22 -0.55 8.47 7.93 3dozA1 MET 74 HA -0.45 -0.01 0.37 -0.75 4.52 3.67 3dozA1 MET 74 HB2 -0.13 0.16 0.07 -0.04 2.15 2.21 3dozA1 MET 74 HB3 -0.09 -0.02 -0.17 -0.04 2.03 1.72 3dozA1 MET 74 HG2 0.11 -0.02 -0.21 -0.04 2.63 2.47 3dozA1 MET 74 HG3 0.02 0.13 -0.15 -0.04 2.56 2.52 3dozA1 MET 74 HE3 0.04 0.02 -0.36 -0.04 2.10 1.77 3dozA1 ALA 75 H -0.24 0.70 -0.15 -0.55 8.40 8.16 3dozA1 ALA 75 HA -0.22 0.00 0.30 -0.75 4.34 3.67 3dozA1 ALA 75 HB3 -0.61 0.02 0.01 -0.04 1.41 0.79 3dozA1 GLN 76 H -0.14 0.67 -0.13 -0.55 8.47 8.33 3dozA1 GLN 76 HA -0.07 0.03 0.38 -0.75 4.36 3.95 3dozA1 GLN 76 HB2 -0.20 0.07 0.02 -0.04 2.15 2.00 3dozA1 GLN 76 HB3 -0.26 -0.06 -0.03 -0.04 2.02 1.63 3dozA1 GLN 76 HG2 -0.65 -0.03 0.03 -0.04 2.40 1.70 3dozA1 GLN 76 HG3 -0.09 0.28 0.07 -0.04 2.39 2.61 3dozA1 GLN 76 HE21 0.00 0.50 0.17 -0.04 6.97 7.61 3dozA1 GLN 76 HE22 0.03 -0.04 0.01 -0.04 7.69 7.65 3dozA1 SER 77 H -0.21 0.45 -0.48 -0.55 8.46 7.68 3dozA1 SER 77 HA -0.04 -0.01 0.32 -0.75 4.49 4.00 3dozA1 SER 77 HB2 -0.14 0.25 0.12 -0.04 3.95 4.14 3dozA1 SER 77 HB3 -0.02 -0.07 -0.11 -0.04 3.93 3.69 3dozA1 GLY 78 H -0.08 0.62 -0.15 -0.55 8.43 8.28 3dozA1 GLY 78 HA2 -0.00 -0.01 0.25 -0.51 4.01 3.74 3dozA1 GLY 78 HA3 -0.02 0.07 0.19 -0.51 4.01 3.74 3dozA1 GLY 79 H -0.01 0.67 -0.30 -0.55 8.43 8.25 3dozA1 GLY 79 HA2 -0.06 -0.03 0.25 -0.51 4.01 3.66 3dozA1 GLY 79 HA3 0.01 0.07 0.22 -0.51 4.01 3.81 3dozA1 PHE 80 H 0.10 0.52 -0.30 -0.55 8.34 8.12 3dozA1 PHE 80 HA -0.06 0.02 0.33 -0.75 4.62 4.16 3dozA1 PHE 80 HB2 -0.09 0.04 0.05 -0.04 3.15 3.11 3dozA1 PHE 80 HB3 -0.08 0.12 0.07 -0.04 3.06 3.13 3dozA1 PHE 80 HD2 -0.11 0.03 -0.27 -0.04 7.28 6.89 3dozA1 PHE 80 HE2 -0.33 0.02 -0.20 -0.04 7.38 6.83 3dozA1 PHE 80 HZ -1.16 -0.02 -0.20 -0.04 7.32 5.91 3dozA1 LEU 81 H 0.09 0.63 -0.19 -0.55 8.37 8.36 3dozA1 LEU 81 HA 0.06 -0.02 0.25 -0.75 4.35 3.89 3dozA1 LEU 81 HB2 0.05 -0.02 -0.05 -0.04 1.64 1.58 3dozA1 LEU 81 HB3 -0.04 0.17 0.07 -0.04 1.64 1.79 3dozA1 LEU 81 HG -0.05 -0.02 -0.38 -0.04 1.64 1.14 3dozA1 LEU 81 HD13 0.05 -0.01 -0.16 -0.04 0.93 0.77 3dozA1 LEU 81 HD23 0.08 -0.02 -0.38 -0.04 0.89 0.53 3dozA1 ALA 82 H -0.33 0.75 -0.18 -0.55 8.40 8.09 3dozA1 ALA 82 HA -1.98 -0.03 0.28 -0.75 4.34 1.86 3dozA1 ALA 82 HB3 -1.03 0.01 -0.04 -0.04 1.41 0.31 3dozA1 PHE 83 H -0.15 0.66 -0.10 -0.55 8.34 8.20 3dozA1 PHE 83 HA 0.04 -0.00 0.37 -0.75 4.62 4.27 3dozA1 PHE 83 HB2 -0.13 0.03 0.08 -0.04 3.15 3.09 3dozA1 PHE 83 HB3 -0.29 0.05 0.12 -0.04 3.06 2.90 3dozA1 PHE 83 HD2 -0.11 -0.00 -0.13 -0.04 7.28 7.00 3dozA1 PHE 83 HE2 -0.45 -0.02 -0.12 -0.04 7.38 6.74 3dozA1 PHE 83 HZ -0.35 -0.09 -0.15 -0.04 7.32 6.69 3dozA1 THR 84 H -0.19 0.67 -0.09 -0.55 8.28 8.12 3dozA1 THR 84 HA -0.13 0.10 0.37 -0.75 4.39 3.98 3dozA1 THR 84 HB -0.03 -0.05 -0.09 -0.04 4.32 4.10 3dozA1 THR 84 HG23 -0.45 -0.00 -0.18 -0.04 1.22 0.55 3dozA1 SER 85 H -0.26 0.52 -0.41 -0.55 8.46 7.76 3dozA1 SER 85 HA -0.05 -0.07 0.44 -0.75 4.49 4.05 3dozA1 SER 85 HB2 -0.35 0.27 0.18 -0.04 3.95 4.00 3dozA1 SER 85 HB3 0.14 -0.04 0.02 -0.04 3.93 4.01 3dozA1 LEU 86 H -0.35 0.40 -0.29 -0.55 8.37 7.58 3dozA1 LEU 86 HA -0.37 0.09 0.70 -0.75 4.35 4.02 3dozA1 LEU 86 HB2 -1.06 0.09 0.19 -0.04 1.64 0.81 3dozA1 LEU 86 HB3 -1.58 -0.08 -0.01 -0.04 1.64 -0.08 3dozA1 LEU 86 HG -0.08 0.13 0.00 -0.04 1.64 1.65 3dozA1 LEU 86 HD13 -0.07 -0.01 -0.08 -0.04 0.93 0.73 3dozA1 LEU 86 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 3dozA1 TRP 87 H -0.38 0.54 0.19 -0.55 7.97 7.77 3dozA1 TRP 87 HA -0.16 0.18 0.89 -0.75 4.62 4.77 3dozA1 TRP 87 HB2 -0.82 0.07 0.03 -0.04 3.23 2.48 3dozA1 TRP 87 HB3 -0.19 -0.09 0.09 -0.04 3.23 3.00 3dozA1 TRP 87 HD1 -0.08 -0.02 -0.01 -0.04 7.22 7.07 3dozA1 TRP 87 HE1 -0.04 -0.03 -0.05 -0.04 10.20 10.03 3dozA1 TRP 87 HE3 -1.65 0.15 0.06 -0.04 7.59 6.12 3dozA1 TRP 87 HZ2 -0.01 -0.04 -0.06 -0.04 7.44 7.30 3dozA1 TRP 87 HZ3 -0.11 -0.01 -0.03 -0.04 7.13 6.93 3dozA1 TRP 87 HH2 0.03 -0.02 -0.06 -0.04 7.19 7.09 3dozA1 GLY 88 H -0.12 0.24 -0.10 -0.55 8.43 7.91 3dozA1 GLY 88 HA2 0.05 0.19 0.34 -0.51 4.01 4.08 3dozA1 GLY 88 HA3 0.09 0.05 0.47 -0.51 4.01 4.11 3dozA1 PHE 89 H 0.29 0.16 0.08 -0.55 8.34 8.33 3dozA1 PHE 89 HA 0.07 0.09 0.48 -0.75 4.62 4.50 3dozA1 PHE 89 HB2 0.24 0.04 0.11 -0.04 3.15 3.49 3dozA1 PHE 89 HB3 0.16 -0.01 0.25 -0.04 3.06 3.41 3dozA1 PHE 89 HD2 0.06 0.00 -0.02 -0.04 7.28 7.29 3dozA1 PHE 89 HE2 0.23 -0.01 -0.07 -0.04 7.38 7.49 3dozA1 PHE 89 HZ 0.35 -0.03 0.05 -0.04 7.32 7.66 3dozA1 ASP 90 H 0.11 0.47 -0.12 -0.55 8.40 8.32 3dozA1 ASP 90 HA 0.01 0.17 0.85 -0.75 4.63 4.91 3dozA1 ASP 90 HB2 0.12 0.25 -0.12 -0.04 2.71 2.92 3dozA1 ASP 90 HB3 0.15 -0.01 0.09 -0.04 2.70 2.89 3dozA1 PRO 91 HA -0.29 0.29 0.44 -0.51 4.44 4.37 3dozA1 PRO 91 HB2 -0.09 -0.06 0.08 -0.04 2.28 2.17 3dozA1 PRO 91 HB3 -0.14 0.11 0.10 -0.04 2.02 2.04 3dozA1 PRO 91 HG2 -0.08 0.01 0.03 -0.04 2.03 1.96 3dozA1 PRO 91 HG3 -0.64 0.06 -0.05 -0.04 2.03 1.36 3dozA1 PRO 91 HD2 -0.07 0.08 0.15 -0.04 3.68 3.81 3dozA1 PRO 91 HD3 -0.48 0.23 -0.56 -0.04 3.65 2.80 3dozA1 GLU 92 H -0.07 0.10 -0.19 -0.55 8.60 7.89 3dozA1 GLU 92 HA -0.08 0.10 0.37 -0.75 4.29 3.92 3dozA1 GLU 92 HB2 -0.05 -0.01 0.01 -0.04 2.09 2.00 3dozA1 GLU 92 HB3 -0.05 0.03 0.03 -0.04 1.99 1.95 3dozA1 GLU 92 HG2 -0.03 0.03 0.03 -0.04 2.34 2.32 3dozA1 GLU 92 HG3 -0.03 -0.05 0.07 -0.04 2.34 2.28 3dozA1 ILE 93 H -0.08 0.16 -0.19 -0.55 8.25 7.58 3dozA1 ILE 93 HA -0.19 0.08 0.54 -0.75 4.18 3.85 3dozA1 ILE 93 HB -0.10 0.12 0.10 -0.04 1.89 1.96 3dozA1 ILE 93 HG12 -0.19 -0.00 -0.01 -0.04 1.49 1.24 3dozA1 ILE 93 HG13 -0.10 -0.08 -0.00 -0.04 1.21 0.99 3dozA1 ILE 93 HG23 -0.93 -0.00 -0.11 -0.04 0.93 -0.15 3dozA1 ILE 93 HD13 -0.17 0.01 0.00 -0.04 0.88 0.68 3dozA1 ALA 94 H -0.18 0.45 -0.06 -0.55 8.40 8.06 3dozA1 ALA 94 HA -0.98 -0.04 0.41 -0.75 4.34 2.98 3dozA1 ALA 94 HB3 -0.75 0.10 0.14 -0.04 1.41 0.86 3dozA1 LYS 95 H -0.22 0.39 -0.30 -0.55 8.42 7.72 3dozA1 LYS 95 HA -0.18 0.06 0.33 -0.75 4.32 3.78 3dozA1 LYS 95 HB2 -0.13 0.16 0.13 -0.04 1.87 1.98 3dozA1 LYS 95 HB3 -0.11 -0.08 -0.04 -0.04 1.79 1.52 3dozA1 LYS 95 HG2 -0.10 -0.01 0.06 -0.04 1.46 1.36 3dozA1 LYS 95 HG3 -0.12 0.07 0.04 -0.04 1.46 1.41 3dozA1 LYS 95 HD2 -0.07 -0.04 0.01 -0.04 1.69 1.55 3dozA1 LYS 95 HD3 -0.07 -0.04 0.01 -0.04 1.68 1.54 3dozA1 LYS 95 HE2 -0.06 0.03 0.01 -0.04 2.99 2.93 3dozA1 LYS 95 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.87 3dozA1 THR 96 H -0.21 0.44 -0.66 -0.55 8.28 7.30 3dozA1 THR 96 HA -0.12 0.13 0.94 -0.75 4.39 4.60 3dozA1 THR 96 HB -0.11 -0.16 0.16 -0.04 4.32 4.17 3dozA1 THR 96 HG23 -0.11 0.03 -0.01 -0.04 1.22 1.09 3dozA1 LYS 97 H -0.24 0.48 0.03 -0.55 8.42 8.14 3dozA1 LYS 97 HA -0.11 0.17 1.14 -0.75 4.32 4.76 3dozA1 LYS 97 HB2 -0.15 0.01 0.03 -0.04 1.87 1.71 3dozA1 LYS 97 HB3 -0.04 -0.03 0.11 -0.04 1.79 1.80 3dozA1 LYS 97 HG2 -0.30 0.15 -0.05 -0.04 1.46 1.22 3dozA1 LYS 97 HG3 -0.43 -0.06 -0.07 -0.04 1.46 0.86 3dozA1 LYS 97 HD2 -0.12 0.05 -0.19 -0.04 1.69 1.39 3dozA1 LYS 97 HD3 -0.28 -0.06 -0.12 -0.04 1.68 1.18 3dozA1 LYS 97 HE2 0.02 -0.03 -0.10 -0.04 2.99 2.83 3dozA1 LYS 97 HE3 0.06 0.09 -0.20 -0.04 2.99 2.89 3dozA1 ILE 98 H -0.12 0.53 0.28 -0.55 8.25 8.38 3dozA1 ILE 98 HA -0.23 0.13 0.64 -0.75 4.18 3.97 3dozA1 ILE 98 HB -0.23 0.11 -0.26 -0.04 1.89 1.47 3dozA1 ILE 98 HG12 -0.80 0.04 -0.20 -0.04 1.49 0.49 3dozA1 ILE 98 HG13 -0.33 -0.03 0.11 -0.04 1.21 0.91 3dozA1 ILE 98 HG23 -0.39 -0.01 -0.38 -0.04 0.93 0.10 3dozA1 ILE 98 HD13 -0.24 -0.00 -0.06 -0.04 0.88 0.53 3dozA1 VAL 99 H -0.20 0.18 0.18 -0.55 8.24 7.84 3dozA1 VAL 99 HA -0.07 0.44 1.22 -0.75 4.13 4.97 3dozA1 VAL 99 HB 0.03 -0.05 0.14 -0.04 2.12 2.19 3dozA1 VAL 99 HG13 0.14 -0.02 -0.17 -0.04 0.97 0.88 3dozA1 VAL 99 HG23 -0.01 0.00 -0.07 -0.04 0.95 0.84 3dozA1 TYR 100 H 0.08 0.61 0.39 -0.55 8.29 8.82 3dozA1 TYR 100 HA -0.17 0.15 0.91 -0.75 4.56 4.69 3dozA1 TYR 100 HB2 0.02 -0.04 0.03 -0.04 3.06 3.04 3dozA1 TYR 100 HB3 -0.04 0.10 0.05 -0.04 2.98 3.05 3dozA1 TYR 100 HD2 -0.08 -0.02 -0.04 -0.04 7.15 6.96 3dozA1 TYR 100 HE2 -0.07 0.01 -0.09 -0.04 6.85 6.67 3dozA1 PHE 101 H -0.20 0.12 0.14 -0.55 8.34 7.85 3dozA1 PHE 101 HA 0.09 0.12 0.76 -0.75 4.62 4.84 3dozA1 PHE 101 HB2 0.06 0.00 -0.05 -0.04 3.15 3.13 3dozA1 PHE 101 HB3 0.06 0.05 0.04 -0.04 3.06 3.16 3dozA1 PHE 101 HD2 0.06 0.00 -0.22 -0.04 7.28 7.08 3dozA1 PHE 101 HE2 0.04 0.01 -0.13 -0.04 7.38 7.25 3dozA1 PHE 101 HZ 0.04 0.02 -0.04 -0.04 7.32 7.30 3dozA1 MET 102 H 0.20 0.45 0.44 -0.55 8.47 9.02 3dozA1 MET 102 HA 0.11 0.17 0.87 -0.75 4.52 4.91 3dozA1 MET 102 HB2 0.11 0.01 0.10 -0.04 2.15 2.33 3dozA1 MET 102 HB3 0.08 -0.04 0.01 -0.04 2.03 2.04 3dozA1 MET 102 HG2 0.10 0.00 -0.12 -0.04 2.63 2.57 3dozA1 MET 102 HG3 0.16 0.01 -0.37 -0.04 2.56 2.32 3dozA1 MET 102 HE3 0.07 -0.01 -0.06 -0.04 2.10 2.05 3dozA1 THR 103 H 0.11 0.22 0.41 -0.55 8.28 8.48 3dozA1 THR 103 HA 0.07 0.22 0.78 -0.75 4.39 4.70 3dozA1 THR 103 HB 0.03 0.02 0.05 -0.04 4.32 4.38 3dozA1 THR 103 HG23 0.04 0.01 -0.23 -0.04 1.22 1.00 3dozA1 ILE 104 H 0.03 0.33 0.19 -0.55 8.25 8.25 3dozA1 ILE 104 HA -0.03 0.28 0.95 -0.75 4.18 4.63 3dozA1 ILE 104 HB 0.02 -0.03 0.10 -0.04 1.89 1.94 3dozA1 ILE 104 HG12 -0.11 0.09 0.03 -0.04 1.49 1.45 3dozA1 ILE 104 HG13 0.06 -0.10 -0.54 -0.04 1.21 0.59 3dozA1 ILE 104 HG23 -0.04 -0.00 -0.03 -0.04 0.93 0.82 3dozA1 ILE 104 HD13 0.06 -0.01 -0.08 -0.04 0.88 0.80 3dozA1 ASP 105 H -0.02 0.87 0.36 -0.55 8.40 9.05 3dozA1 ASP 105 HA -0.02 0.18 0.91 -0.75 4.63 4.95 3dozA1 ASP 105 HB2 -0.01 -0.01 -0.06 -0.04 2.71 2.59 3dozA1 ASP 105 HB3 -0.01 -0.02 0.06 -0.04 2.70 2.70 3dozA1 LYS 106 H -0.02 0.17 0.16 -0.55 8.42 8.17 3dozA1 LYS 106 HA -0.04 0.07 0.32 -0.75 4.32 3.91 3dozA1 LYS 106 HB2 -0.03 0.06 -0.03 -0.04 1.87 1.84 3dozA1 LYS 106 HB3 -0.03 0.03 0.12 -0.04 1.79 1.88 3dozA1 LYS 106 HG2 -0.01 -0.10 -0.23 -0.04 1.46 1.08 3dozA1 LYS 106 HG3 -0.01 0.04 -0.07 -0.04 1.46 1.38 3dozA1 LYS 106 HD2 -0.01 0.04 0.02 -0.04 1.69 1.70 3dozA1 LYS 106 HD3 -0.02 -0.02 0.10 -0.04 1.68 1.69 3dozA1 LYS 106 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 3dozA1 LYS 106 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.95 3dozA1 VAL 107 H -0.08 -0.01 -0.28 -0.55 8.24 7.31 3dozA1 VAL 107 HA -0.16 0.40 0.88 -0.75 4.13 4.50 3dozA1 VAL 107 HB -0.17 -0.05 0.07 -0.04 2.12 1.93 3dozA1 VAL 107 HG13 -0.57 -0.02 -0.17 -0.04 0.97 0.18 3dozA1 VAL 107 HG23 -0.09 -0.01 -0.04 -0.04 0.95 0.77 3dozA1 LYS 108 H -0.23 0.57 0.40 -0.55 8.42 8.61 3dozA1 LYS 108 HA -0.20 0.12 0.81 -0.75 4.32 4.29 3dozA1 LYS 108 HB2 -0.07 0.06 -0.21 -0.04 1.87 1.60 3dozA1 LYS 108 HB3 -0.05 -0.06 0.01 -0.04 1.79 1.65 3dozA1 LYS 108 HG2 -0.04 0.01 -0.02 -0.04 1.46 1.37 3dozA1 LYS 108 HG3 -0.02 -0.02 -0.08 -0.04 1.46 1.31 3dozA1 LYS 108 HD2 0.02 0.02 -0.38 -0.04 1.69 1.31 3dozA1 LYS 108 HD3 -0.01 -0.12 0.10 -0.04 1.68 1.61 3dozA1 LYS 108 HE2 0.04 0.08 0.02 -0.04 2.99 3.09 3dozA1 LYS 108 HE3 0.01 -0.04 0.00 -0.04 2.99 2.92 3dozA1 PHE 109 H -0.05 0.20 0.12 -0.55 8.34 8.06 3dozA1 PHE 109 HA 0.05 0.13 0.96 -0.75 4.62 5.01 3dozA1 PHE 109 HB2 0.05 0.01 0.14 -0.04 3.15 3.31 3dozA1 PHE 109 HB3 0.07 0.07 0.01 -0.04 3.06 3.17 3dozA1 PHE 109 HD2 0.06 0.08 0.04 -0.04 7.28 7.42 3dozA1 PHE 109 HE2 0.05 0.07 -0.04 -0.04 7.38 7.42 3dozA1 PHE 109 HZ 0.03 -0.02 -0.34 -0.04 7.32 6.95 3dozA1 ARG 110 H 0.17 0.56 0.15 -0.55 8.46 8.79 3dozA1 ARG 110 HA 0.09 0.19 1.01 -0.75 4.34 4.88 3dozA1 ARG 110 HB2 0.07 0.01 -0.10 -0.04 1.90 1.84 3dozA1 ARG 110 HB3 0.05 0.02 -0.05 -0.04 1.80 1.78 3dozA1 ARG 110 HG2 0.04 0.01 -0.14 -0.04 1.67 1.54 3dozA1 ARG 110 HG3 0.04 -0.06 -0.37 -0.04 1.67 1.25 3dozA1 ARG 110 HD2 0.03 0.13 -0.11 -0.04 3.22 3.23 3dozA1 ARG 110 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 3dozA1 ILE 111 H 0.12 0.38 0.33 -0.55 8.25 8.52 3dozA1 ILE 111 HA 0.07 0.23 0.91 -0.75 4.18 4.63 3dozA1 ILE 111 HB 0.06 -0.10 0.06 -0.04 1.89 1.88 3dozA1 ILE 111 HG12 0.04 0.09 -0.06 -0.04 1.49 1.52 3dozA1 ILE 111 HG13 0.05 -0.08 -0.42 -0.04 1.21 0.72 3dozA1 ILE 111 HG23 0.05 0.04 -0.07 -0.04 0.93 0.90 3dozA1 ILE 111 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.76 3dozA1 PRO 112 HA 0.09 0.03 0.59 -0.51 4.44 4.64 3dozA1 PRO 112 HB2 0.10 0.08 -0.05 -0.04 2.28 2.37 3dozA1 PRO 112 HB3 0.09 0.01 0.05 -0.04 2.02 2.12 3dozA1 PRO 112 HG2 0.06 0.01 0.09 -0.04 2.03 2.15 3dozA1 PRO 112 HG3 0.06 0.05 0.05 -0.04 2.03 2.14 3dozA1 PRO 112 HD2 0.05 0.10 0.22 -0.04 3.68 4.01 3dozA1 PRO 112 HD3 0.06 0.14 0.09 -0.04 3.65 3.91 3dozA1 VAL 113 H 0.14 0.17 0.19 -0.55 8.24 8.20 3dozA1 VAL 113 HA 0.08 0.10 0.67 -0.75 4.13 4.23 3dozA1 VAL 113 HB 0.25 0.02 0.11 -0.04 2.12 2.46 3dozA1 VAL 113 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.77 3dozA1 VAL 113 HG23 0.12 0.02 -0.06 -0.04 0.95 0.99 3dozA1 THR 114 H 0.06 0.17 0.13 -0.55 8.28 8.09 3dozA1 THR 114 HA 0.11 0.15 0.87 -0.75 4.39 4.77 3dozA1 THR 114 HB 0.01 0.07 0.09 -0.04 4.32 4.45 3dozA1 THR 114 HG23 0.09 0.05 -0.29 -0.04 1.22 1.02 3dozA1 PRO 115 HA -0.08 -0.03 0.05 -0.51 4.44 3.87 3dozA1 PRO 115 HB2 -0.05 0.09 0.04 -0.04 2.28 2.31 3dozA1 PRO 115 HB3 -0.05 -0.22 0.01 -0.04 2.02 1.71 3dozA1 PRO 115 HG2 -0.20 0.08 0.03 -0.04 2.03 1.89 3dozA1 PRO 115 HG3 -0.96 0.03 -0.18 -0.04 2.03 0.88 3dozA1 PRO 115 HD2 -0.09 0.20 0.14 -0.04 3.68 3.88 3dozA1 PRO 115 HD3 -0.27 0.16 0.02 -0.04 3.65 3.52 3dozA1 GLY 116 H -0.01 0.73 0.36 -0.55 8.43 8.97 3dozA1 GLY 116 HA2 -0.01 -0.05 0.42 -0.51 4.01 3.87 3dozA1 GLY 116 HA3 -0.02 0.14 0.71 -0.51 4.01 4.33 3dozA1 ASP 117 H -0.02 0.38 -0.12 -0.55 8.40 8.09 3dozA1 ASP 117 HA -0.03 0.08 0.59 -0.75 4.63 4.51 3dozA1 ASP 117 HB2 -0.02 0.24 0.15 -0.04 2.71 3.05 3dozA1 ASP 117 HB3 -0.03 -0.07 -0.11 -0.04 2.70 2.45 3dozA1 ARG 118 H -0.06 0.18 0.16 -0.55 8.46 8.19 3dozA1 ARG 118 HA -0.07 0.11 0.83 -0.75 4.34 4.46 3dozA1 ARG 118 HB2 -0.13 0.06 0.03 -0.04 1.90 1.82 3dozA1 ARG 118 HB3 -0.13 -0.05 0.24 -0.04 1.80 1.82 3dozA1 ARG 118 HG2 -0.31 -0.03 -0.13 -0.04 1.67 1.16 3dozA1 ARG 118 HG3 -0.31 -0.01 -0.16 -0.04 1.67 1.14 3dozA1 ARG 118 HD2 -0.43 0.01 -0.06 -0.04 3.22 2.71 3dozA1 ARG 118 HD3 -0.30 0.01 -0.01 -0.04 3.22 2.88 3dozA1 LEU 119 H -0.12 0.55 0.12 -0.55 8.37 8.37 3dozA1 LEU 119 HA -0.10 0.16 0.62 -0.75 4.35 4.28 3dozA1 LEU 119 HB2 -0.17 -0.03 0.01 -0.04 1.64 1.41 3dozA1 LEU 119 HB3 -0.28 0.03 0.22 -0.04 1.64 1.57 3dozA1 LEU 119 HG -0.19 -0.01 -0.21 -0.04 1.64 1.19 3dozA1 LEU 119 HD13 0.04 0.01 -0.13 -0.04 0.93 0.81 3dozA1 LEU 119 HD23 0.08 -0.01 -0.08 -0.04 0.89 0.84 3dozA1 GLU 120 H -0.08 0.78 0.49 -0.55 8.60 9.24 3dozA1 GLU 120 HA -0.15 0.12 0.96 -0.75 4.29 4.46 3dozA1 GLU 120 HB2 -0.07 -0.03 0.06 -0.04 2.09 2.01 3dozA1 GLU 120 HB3 0.05 -0.05 0.21 -0.04 1.99 2.16 3dozA1 GLU 120 HG2 0.01 -0.01 -0.26 -0.04 2.34 2.04 3dozA1 GLU 120 HG3 -0.06 0.11 -0.02 -0.04 2.34 2.33 3dozA1 TYR 121 H -0.14 0.81 0.44 -0.55 8.29 8.85 3dozA1 TYR 121 HA 0.09 0.16 0.95 -0.75 4.56 5.00 3dozA1 TYR 121 HB2 -0.02 -0.14 0.12 -0.04 3.06 2.98 3dozA1 TYR 121 HB3 0.02 0.03 -0.05 -0.04 2.98 2.94 3dozA1 TYR 121 HD2 0.01 -0.05 -0.18 -0.04 7.15 6.89 3dozA1 TYR 121 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 3dozA1 HIS 122 H 0.29 0.90 0.41 -0.55 8.41 9.46 3dozA1 HIS 122 HA 0.07 0.20 1.08 -0.75 4.63 5.22 3dozA1 HIS 122 HB2 0.05 -0.04 0.26 -0.04 3.26 3.49 3dozA1 HIS 122 HB3 0.04 0.01 0.09 -0.04 3.20 3.30 3dozA1 HIS 122 HD2 0.03 0.06 -0.31 -0.04 6.97 6.71 3dozA1 HIS 122 HE1 0.01 -0.00 -0.06 -0.04 7.75 7.65 3dozA1 LEU 123 H 0.07 0.60 0.30 -0.55 8.37 8.78 3dozA1 LEU 123 HA 0.08 0.30 1.18 -0.75 4.35 5.15 3dozA1 LEU 123 HB2 0.04 -0.04 0.01 -0.04 1.64 1.61 3dozA1 LEU 123 HB3 0.05 0.02 -0.10 -0.04 1.64 1.57 3dozA1 LEU 123 HG -0.02 0.06 -0.10 -0.04 1.64 1.54 3dozA1 LEU 123 HD13 0.01 0.01 -0.24 -0.04 0.93 0.66 3dozA1 LEU 123 HD23 0.05 -0.04 -0.40 -0.04 0.89 0.46 3dozA1 GLU 124 H 0.07 0.68 0.39 -0.55 8.60 9.19 3dozA1 GLU 124 HA 0.08 0.22 1.10 -0.75 4.29 4.94 3dozA1 GLU 124 HB2 0.06 -0.07 -0.00 -0.04 2.09 2.04 3dozA1 GLU 124 HB3 0.07 0.10 0.11 -0.04 1.99 2.23 3dozA1 GLU 124 HG2 0.08 0.06 -0.54 -0.04 2.34 1.90 3dozA1 GLU 124 HG3 0.08 -0.02 -0.19 -0.04 2.34 2.17 3dozA1 VAL 125 H 0.11 0.82 0.30 -0.55 8.24 8.92 3dozA1 VAL 125 HA 0.18 0.07 0.75 -0.75 4.13 4.37 3dozA1 VAL 125 HB 0.15 0.14 0.10 -0.04 2.12 2.47 3dozA1 VAL 125 HG13 0.18 -0.00 -0.27 -0.04 0.97 0.83 3dozA1 VAL 125 HG23 0.32 -0.04 -0.39 -0.04 0.95 0.80 3dozA1 LEU 126 H 0.10 0.68 0.53 -0.55 8.37 9.12 3dozA1 LEU 126 HA 0.03 0.10 0.69 -0.75 4.35 4.43 3dozA1 LEU 126 HB2 0.04 -0.02 -0.00 -0.04 1.64 1.62 3dozA1 LEU 126 HB3 0.02 -0.03 0.00 -0.04 1.64 1.59 3dozA1 LEU 126 HG 0.05 -0.09 0.04 -0.04 1.64 1.61 3dozA1 LEU 126 HD13 0.02 -0.02 -0.11 -0.04 0.93 0.79 3dozA1 LEU 126 HD23 0.03 0.01 -0.09 -0.04 0.89 0.80 3dozA1 LYS 127 H 0.04 0.35 0.31 -0.55 8.42 8.56 3dozA1 LYS 127 HA -0.10 0.17 0.56 -0.75 4.32 4.20 3dozA1 LYS 127 HB2 -0.06 0.12 -0.05 -0.04 1.87 1.85 3dozA1 LYS 127 HB3 -0.04 -0.10 -0.03 -0.04 1.79 1.58 3dozA1 LYS 127 HG2 -0.16 0.00 -0.39 -0.04 1.46 0.88 3dozA1 LYS 127 HG3 -0.16 0.01 -0.01 -0.04 1.46 1.26 3dozA1 LYS 127 HD2 -0.06 0.02 -0.06 -0.04 1.69 1.55 3dozA1 LYS 127 HD3 -0.05 -0.04 -0.11 -0.04 1.68 1.44 3dozA1 LYS 127 HE2 -0.09 -0.00 -0.10 -0.04 2.99 2.75 3dozA1 LYS 127 HE3 -0.11 0.02 -0.07 -0.04 2.99 2.79 3dozA1 HIS 128 H -0.42 0.24 0.07 -0.55 8.41 7.76 3dozA1 HIS 128 HA -0.71 0.27 0.85 -0.75 4.63 4.29 3dozA1 HIS 128 HB2 -2.85 0.07 -0.00 -0.04 3.26 0.44 3dozA1 HIS 128 HB3 -1.04 -0.02 -0.24 -0.04 3.20 1.85 3dozA1 HIS 128 HD2 -0.24 0.06 -0.03 -0.04 6.97 6.73 3dozA1 HIS 128 HE1 -0.18 -0.01 0.03 -0.04 7.75 7.54 3dozA1 LYS 129 H -0.34 0.63 0.14 -0.55 8.42 8.29 3dozA1 LYS 129 HA -0.26 0.15 0.94 -0.75 4.32 4.40 3dozA1 LYS 129 HB2 -0.18 -0.01 -0.04 -0.04 1.87 1.59 3dozA1 LYS 129 HB3 -0.12 -0.02 0.16 -0.04 1.79 1.77 3dozA1 LYS 129 HG2 -0.08 -0.03 -0.10 -0.04 1.46 1.21 3dozA1 LYS 129 HG3 -0.13 0.03 0.07 -0.04 1.46 1.39 3dozA1 LYS 129 HD2 -0.09 0.00 -0.01 -0.04 1.69 1.56 3dozA1 LYS 129 HD3 -0.06 -0.02 -0.01 -0.04 1.68 1.55 3dozA1 LYS 129 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.88 3dozA1 LYS 129 HE3 -0.07 0.02 0.00 -0.04 2.99 2.90 3dozA1 GLY 130 H -0.10 0.18 0.06 -0.55 8.43 8.02 3dozA1 GLY 130 HA2 -0.00 0.07 0.34 -0.51 4.01 3.91 3dozA1 GLY 130 HA3 0.01 -0.02 0.44 -0.51 4.01 3.93 3dozA1 MET 131 H 0.11 0.11 0.26 -0.55 8.47 8.40 3dozA1 MET 131 HA 0.39 0.17 0.60 -0.75 4.52 4.92 3dozA1 MET 131 HB2 0.17 -0.01 0.15 -0.04 2.15 2.41 3dozA1 MET 131 HB3 0.24 0.03 0.30 -0.04 2.03 2.55 3dozA1 MET 131 HG2 0.16 -0.11 0.05 -0.04 2.63 2.69 3dozA1 MET 131 HG3 0.18 0.03 0.08 -0.04 2.56 2.81 3dozA1 MET 131 HE3 0.05 0.01 -0.16 -0.04 2.10 1.96 3dozA1 ILE 132 H 0.07 0.50 -0.08 -0.55 8.25 8.19 3dozA1 ILE 132 HA 0.24 0.25 1.00 -0.75 4.18 4.92 3dozA1 ILE 132 HB 0.00 -0.02 0.16 -0.04 1.89 1.99 3dozA1 ILE 132 HG12 0.07 -0.06 0.06 -0.04 1.49 1.53 3dozA1 ILE 132 HG13 0.05 -0.02 0.02 -0.04 1.21 1.22 3dozA1 ILE 132 HG23 0.07 0.00 -0.09 -0.04 0.93 0.87 3dozA1 ILE 132 HD13 0.12 0.02 -0.09 -0.04 0.88 0.88 3dozA1 TRP 133 H 0.39 0.55 0.25 -0.55 7.97 8.62 3dozA1 TRP 133 HA 0.07 0.28 1.13 -0.75 4.62 5.34 3dozA1 TRP 133 HB2 0.06 -0.07 -0.03 -0.04 3.23 3.15 3dozA1 TRP 133 HB3 0.05 0.01 -0.09 -0.04 3.23 3.16 3dozA1 TRP 133 HD1 0.06 0.05 -0.77 -0.04 7.22 6.52 3dozA1 TRP 133 HE1 -0.01 0.18 -0.10 -0.04 10.20 10.22 3dozA1 TRP 133 HE3 0.01 -0.01 -0.14 -0.04 7.59 7.41 3dozA1 TRP 133 HZ2 -0.21 0.04 -0.08 -0.04 7.44 7.15 3dozA1 TRP 133 HZ3 -0.17 -0.07 -0.14 -0.04 7.13 6.71 3dozA1 TRP 133 HH2 -0.39 -0.04 -0.03 -0.04 7.19 6.69 3dozA1 GLN 134 H 0.13 0.79 0.42 -0.55 8.47 9.27 3dozA1 GLN 134 HA 0.11 0.24 1.18 -0.75 4.36 5.14 3dozA1 GLN 134 HB2 0.03 -0.03 0.22 -0.04 2.15 2.33 3dozA1 GLN 134 HB3 0.04 -0.02 0.00 -0.04 2.02 2.01 3dozA1 GLN 134 HG2 0.04 -0.01 -0.06 -0.04 2.40 2.33 3dozA1 GLN 134 HG3 0.05 0.00 -0.27 -0.04 2.39 2.14 3dozA1 GLN 134 HE21 -0.00 0.02 -0.09 -0.04 6.97 6.85 3dozA1 GLN 134 HE22 0.01 -0.01 -0.10 -0.04 7.69 7.55 3dozA1 VAL 135 H 0.07 0.73 0.41 -0.55 8.24 8.91 3dozA1 VAL 135 HA 0.09 0.16 1.31 -0.75 4.13 4.93 3dozA1 VAL 135 HB 0.07 0.09 0.00 -0.04 2.12 2.24 3dozA1 VAL 135 HG13 0.19 -0.03 -0.34 -0.04 0.97 0.74 3dozA1 VAL 135 HG23 0.02 -0.01 0.00 -0.04 0.95 0.92 3dozA1 GLY 136 H 0.05 0.33 0.34 -0.55 8.43 8.61 3dozA1 GLY 136 HA2 0.01 0.29 1.19 -0.51 4.01 4.99 3dozA1 GLY 136 HA3 0.02 -0.03 0.43 -0.51 4.01 3.93 3dozA1 GLY 137 H 0.02 0.26 0.38 -0.55 8.43 8.54 3dozA1 GLY 137 HA2 0.05 -0.04 0.42 -0.51 4.01 3.93 3dozA1 GLY 137 HA3 0.07 0.32 1.05 -0.51 4.01 4.93 3dozA1 THR 138 H 0.12 0.60 0.48 -0.55 8.28 8.93 3dozA1 THR 138 HA 0.06 0.11 1.07 -0.75 4.39 4.88 3dozA1 THR 138 HB 0.04 0.15 0.29 -0.04 4.32 4.75 3dozA1 THR 138 HG23 0.01 -0.03 -0.13 -0.04 1.22 1.03 3dozA1 ALA 139 H 0.11 0.61 0.37 -0.55 8.40 8.94 3dozA1 ALA 139 HA 0.21 0.28 0.89 -0.75 4.34 4.97 3dozA1 ALA 139 HB3 0.21 -0.02 -0.01 -0.04 1.41 1.54 3dozA1 GLN 140 H 0.09 0.85 0.39 -0.55 8.47 9.26 3dozA1 GLN 140 HA 0.03 0.22 1.12 -0.75 4.36 4.97 3dozA1 GLN 140 HB2 0.07 0.02 -0.00 -0.04 2.15 2.19 3dozA1 GLN 140 HB3 -0.01 -0.11 -0.19 -0.04 2.02 1.66 3dozA1 GLN 140 HG2 -0.06 0.02 -0.44 -0.04 2.40 1.88 3dozA1 GLN 140 HG3 -0.03 -0.06 -0.57 -0.04 2.39 1.69 3dozA1 GLN 140 HE21 -0.69 0.02 -0.08 -0.04 6.97 6.17 3dozA1 GLN 140 HE22 -0.23 -0.03 -0.14 -0.04 7.69 7.25 3dozA1 VAL 141 H 0.01 0.74 0.20 -0.55 8.24 8.64 3dozA1 VAL 141 HA -0.03 0.22 0.93 -0.75 4.13 4.50 3dozA1 VAL 141 HB 0.01 0.07 0.10 -0.04 2.12 2.26 3dozA1 VAL 141 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.85 3dozA1 VAL 141 HG23 0.00 -0.00 -0.24 -0.04 0.95 0.67 3dozA1 ASP 142 H -0.04 0.20 0.15 -0.55 8.40 8.17 3dozA1 ASP 142 HA -0.03 0.04 0.36 -0.75 4.63 4.25 3dozA1 ASP 142 HB2 -0.02 -0.02 -0.02 -0.04 2.71 2.61 3dozA1 ASP 142 HB3 -0.01 0.16 0.07 -0.04 2.70 2.88 3dozA1 GLY 143 H -0.01 0.05 -0.21 -0.55 8.43 7.71 3dozA1 GLY 143 HA2 -0.03 -0.01 0.23 -0.51 4.01 3.70 3dozA1 GLY 143 HA3 -0.02 0.11 0.36 -0.51 4.01 3.95 3dozA1 LYS 144 H -0.01 0.46 -0.63 -0.55 8.42 7.68 3dozA1 LYS 144 HA -0.01 0.14 0.90 -0.75 4.32 4.60 3dozA1 LYS 144 HB2 0.00 0.12 0.10 -0.04 1.87 2.05 3dozA1 LYS 144 HB3 0.01 0.04 -0.04 -0.04 1.79 1.76 3dozA1 LYS 144 HG2 0.00 -0.02 0.00 -0.04 1.46 1.41 3dozA1 LYS 144 HG3 -0.00 -0.02 -0.00 -0.04 1.46 1.39 3dozA1 LYS 144 HD2 -0.01 -0.11 -0.35 -0.04 1.69 1.18 3dozA1 LYS 144 HD3 -0.01 0.21 0.04 -0.04 1.68 1.88 3dozA1 LYS 144 HE2 -0.00 -0.05 0.02 -0.04 2.99 2.92 3dozA1 LYS 144 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.88 3dozA1 VAL 145 H -0.01 0.16 0.14 -0.55 8.24 7.98 3dozA1 VAL 145 HA 0.01 0.08 0.57 -0.75 4.13 4.03 3dozA1 VAL 145 HB 0.01 0.00 0.15 -0.04 2.12 2.23 3dozA1 VAL 145 HG13 0.02 0.01 -0.11 -0.04 0.97 0.85 3dozA1 VAL 145 HG23 -0.03 0.01 0.03 -0.04 0.95 0.92 3dozA1 VAL 146 H 0.06 0.62 0.53 -0.55 8.24 8.90 3dozA1 VAL 146 HA 0.07 0.14 0.94 -0.75 4.13 4.52 3dozA1 VAL 146 HB 0.10 0.14 0.09 -0.04 2.12 2.41 3dozA1 VAL 146 HG13 0.04 0.03 -0.09 -0.04 0.97 0.91 3dozA1 VAL 146 HG23 0.10 0.06 -0.23 -0.04 0.95 0.84 3dozA1 ALA 147 H 0.09 0.34 0.38 -0.55 8.40 8.66 3dozA1 ALA 147 HA 0.11 0.30 0.75 -0.75 4.34 4.75 3dozA1 ALA 147 HB3 0.25 0.01 0.05 -0.04 1.41 1.68 3dozA1 GLU 148 H -0.04 0.48 0.44 -0.55 8.60 8.93 3dozA1 GLU 148 HA 0.02 0.16 1.00 -0.75 4.29 4.72 3dozA1 GLU 148 HB2 -0.00 0.09 0.23 -0.04 2.09 2.37 3dozA1 GLU 148 HB3 0.01 -0.04 -0.04 -0.04 1.99 1.87 3dozA1 GLU 148 HG2 -0.04 -0.07 0.20 -0.04 2.34 2.38 3dozA1 GLU 148 HG3 -0.04 0.17 -0.02 -0.04 2.34 2.41 3dozA1 ALA 149 H -0.01 0.58 0.37 -0.55 8.40 8.80 3dozA1 ALA 149 HA -0.06 0.27 0.44 -0.75 4.34 4.24 3dozA1 ALA 149 HB3 -0.06 -0.00 -0.08 -0.04 1.41 1.22 3dozA1 GLU 150 H -0.04 0.59 0.34 -0.55 8.60 8.95 3dozA1 GLU 150 HA -0.01 0.37 1.10 -0.75 4.29 4.99 3dozA1 GLU 150 HB2 -0.01 -0.12 -0.03 -0.04 2.09 1.89 3dozA1 GLU 150 HB3 0.00 -0.00 -0.01 -0.04 1.99 1.94 3dozA1 GLU 150 HG2 -0.00 0.02 -0.12 -0.04 2.34 2.20 3dozA1 GLU 150 HG3 -0.01 0.05 -0.20 -0.04 2.34 2.14 3dozA1 LEU 151 H -0.00 0.55 0.34 -0.55 8.37 8.71 3dozA1 LEU 151 HA -0.01 0.06 0.59 -0.75 4.35 4.23 3dozA1 LEU 151 HB2 -0.12 0.17 0.23 -0.04 1.64 1.88 3dozA1 LEU 151 HB3 -0.13 -0.02 -0.10 -0.04 1.64 1.35 3dozA1 LEU 151 HG -0.06 -0.03 0.02 -0.04 1.64 1.53 3dozA1 LEU 151 HD13 -0.27 -0.01 -0.21 -0.04 0.93 0.40 3dozA1 LEU 151 HD23 -0.18 -0.01 -0.23 -0.04 0.89 0.43 3dozA1 LYS 152 H 0.05 0.30 0.30 -0.55 8.42 8.52 3dozA1 LYS 152 HA 0.10 0.32 1.21 -0.75 4.32 5.20 3dozA1 LYS 152 HB2 0.06 -0.04 0.02 -0.04 1.87 1.86 3dozA1 LYS 152 HB3 0.08 -0.14 0.19 -0.04 1.79 1.87 3dozA1 LYS 152 HG2 0.11 0.09 -0.18 -0.04 1.46 1.45 3dozA1 LYS 152 HG3 0.10 0.07 -0.12 -0.04 1.46 1.47 3dozA1 LYS 152 HD2 0.05 0.02 -0.10 -0.04 1.69 1.62 3dozA1 LYS 152 HD3 0.04 -0.03 -0.08 -0.04 1.68 1.57 3dozA1 LYS 152 HE2 0.06 -0.07 -0.06 -0.04 2.99 2.87 3dozA1 LYS 152 HE3 0.07 0.01 -0.09 -0.04 2.99 2.95 3dozA1 ALA 153 H 0.20 0.75 0.40 -0.55 8.40 9.20 3dozA1 ALA 153 HA 0.23 0.18 1.14 -0.75 4.34 5.14 3dozA1 ALA 153 HB3 0.18 -0.01 -0.01 -0.04 1.41 1.53 3dozA1 MET 154 H 0.21 0.57 0.39 -0.55 8.47 9.08 3dozA1 MET 154 HA 0.21 0.24 0.92 -0.75 4.52 5.14 3dozA1 MET 154 HB2 0.16 -0.01 -0.11 -0.04 2.15 2.15 3dozA1 MET 154 HB3 0.21 0.01 0.04 -0.04 2.03 2.25 3dozA1 MET 154 HG2 0.17 0.02 -0.50 -0.04 2.63 2.28 3dozA1 MET 154 HG3 0.15 0.00 -0.08 -0.04 2.56 2.59 3dozA1 MET 154 HE3 0.09 -0.01 -0.06 -0.04 2.10 2.08 3dozA1 ILE 155 H 0.21 0.43 0.25 -0.55 8.25 8.59 3dozA1 ILE 155 HA 0.08 0.16 0.87 -0.75 4.18 4.54 3dozA1 ILE 155 HB 0.27 -0.07 0.26 -0.04 1.89 2.31 3dozA1 ILE 155 HG12 0.08 -0.02 -0.09 -0.04 1.49 1.42 3dozA1 ILE 155 HG13 0.20 0.12 -0.01 -0.04 1.21 1.48 3dozA1 ILE 155 HG23 0.31 0.00 -0.10 -0.04 0.93 1.11 3dozA1 ILE 155 HD13 0.14 -0.02 -0.11 -0.04 0.88 0.86 3dozA1 ALA 156 H -0.02 0.97 0.38 -0.55 8.40 9.19 3dozA1 ALA 156 HA 0.10 0.16 0.98 -0.75 4.34 4.83 3dozA1 ALA 156 HB3 0.16 -0.01 -0.02 -0.04 1.41 1.50 3dozA1 GLU 157 H 0.06 0.11 0.15 -0.55 8.60 8.38 3dozA1 GLU 157 HA -0.02 0.26 0.75 -0.75 4.29 4.52 3dozA1 GLU 157 HB2 0.03 0.03 0.14 -0.04 2.09 2.26 3dozA1 GLU 157 HB3 -0.00 -0.26 0.08 -0.04 1.99 1.77 3dozA1 GLU 157 HG2 0.04 -0.01 0.04 -0.04 2.34 2.36 3dozA1 GLU 157 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 3dozA1 ARG 158 H -0.07 0.90 0.27 -0.55 8.46 9.01 3dozA1 ARG 158 HA -0.05 0.02 0.28 -0.75 4.34 3.84 3dozA1 ARG 158 HB2 -0.10 0.00 -0.20 -0.04 1.90 1.55 3dozA1 ARG 158 HB3 -0.07 0.00 0.06 -0.04 1.80 1.75 3dozA1 ARG 158 HG2 -0.07 0.06 -0.03 -0.04 1.67 1.60 3dozA1 ARG 158 HG3 -0.04 -0.07 -0.22 -0.04 1.67 1.31 3dozA1 ARG 158 HD2 -0.04 -0.07 -0.00 -0.04 3.22 3.06 3dozA1 ARG 158 HD3 -0.07 -0.02 -0.01 -0.04 3.22 3.08 3dozA1 GLU 159 H -0.02 0.01 -0.32 -0.55 8.60 7.73 3dozA1 GLU 159 HA 0.00 0.22 0.44 -0.75 4.29 4.20 3dozA1 GLU 159 HB2 -0.02 -0.00 -0.01 -0.04 2.09 2.02 3dozA1 GLU 159 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 3dozA1 GLU 159 HG2 -0.02 0.21 -0.19 -0.04 2.34 2.30 3dozA1 GLU 159 HG3 -0.03 -0.01 -0.38 -0.04 2.34 1.88