============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 24 1.000 -0.631 53.906 -5.093 -99.200 -91.000 PHE 27 1.000 4.563 53.547 -5.226 -99.200 -91.000 TRP 38 1.040 -9.412 51.099 -5.924 -99.200 -91.000 TRP6 38 1.020 -9.651 52.696 -4.161 -99.200 -91.000 TRP 49 1.040 -9.171 41.861 -5.515 -99.200 -91.000 TRP6 49 1.020 -9.958 40.977 -7.560 -99.200 -91.000 HIS 52 0.900 -3.507 43.675 -8.611 -99.200 -91.000 TYR 54 0.840 -2.336 41.929 -12.832 -99.200 -91.000 TRP 55 1.040 4.139 45.783 -15.152 -99.200 -91.000 TRP6 55 1.020 4.821 46.596 -17.264 -99.200 -91.000 TYR 61 0.840 -12.331 45.415 -13.836 -99.200 -91.000 TYR 95 0.840 -16.237 50.876 -1.453 -99.200 -91.000 TYR 96 0.840 -9.685 49.284 4.321 -99.200 -91.000 PHE 102 1.000 6.608 42.096 -8.999 -99.200 -91.000 TYR 103 0.840 8.811 43.702 -0.901 -99.200 -91.000 TYR 107 0.840 11.241 43.833 -11.091 -99.200 -91.000 HIS 111 0.900 4.640 40.957 0.577 -99.200 -91.000 PHE 112 1.000 -2.675 42.743 -3.142 -99.200 -91.000 TYR 114 0.840 4.558 49.674 2.195 -99.200 -91.000 TRP 115 1.040 -3.644 46.210 2.744 -99.200 -91.000 TRP6 115 1.020 -5.891 45.410 2.722 -99.200 -91.000 PHE 134 1.000 -26.004 68.865 22.194 -99.200 -91.000 TYR 157 0.840 -22.112 61.707 13.286 -99.200 -91.000 PHE 158 1.000 -26.868 60.019 6.335 -99.200 -91.000 TRP 166 1.040 -11.604 63.295 24.429 -99.200 -91.000 TRP6 166 1.020 -13.171 64.663 25.546 -99.200 -91.000 HIS 176 0.900 -12.306 53.015 26.624 -99.200 -91.000 PHE 178 1.000 -18.429 54.053 24.711 -99.200 -91.000 TYR 188 0.840 -24.707 57.015 11.082 -99.200 -91.000 TYR 206 0.840 -9.518 66.900 31.644 -99.200 -91.000 HIS 212 0.900 -20.284 64.980 9.345 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3aazH1 GLN 1 HA -0.03 -0.08 0.19 -0.75 4.36 3.68 3aazH1 GLN 1 HB2 -0.06 0.12 -0.08 -0.04 2.15 2.09 3aazH1 GLN 1 HB3 0.01 -0.04 0.06 -0.04 2.02 2.00 3aazH1 GLN 1 HG2 0.02 -0.01 -0.01 -0.04 2.40 2.36 3aazH1 GLN 1 HG3 0.01 -0.03 0.01 -0.04 2.39 2.35 3aazH1 GLN 1 HE21 0.01 -0.02 -0.09 -0.04 6.97 6.83 3aazH1 GLN 1 HE22 0.02 0.01 -0.06 -0.04 7.69 7.61 3aazH1 VAL 2 H -0.28 0.04 0.12 -0.55 8.24 7.57 3aazH1 VAL 2 HA 0.02 0.36 1.09 -0.75 4.13 4.85 3aazH1 VAL 2 HB 0.20 0.08 0.10 -0.04 2.12 2.46 3aazH1 VAL 2 HG13 -0.20 -0.00 -0.01 -0.04 0.97 0.72 3aazH1 VAL 2 HG23 -0.62 -0.03 -0.14 -0.04 0.95 0.11 3aazH1 THR 3 H 0.04 0.47 0.33 -0.55 8.28 8.57 3aazH1 THR 3 HA -0.03 0.15 0.78 -0.75 4.39 4.54 3aazH1 THR 3 HB -0.01 0.05 0.03 -0.04 4.32 4.35 3aazH1 THR 3 HG23 0.00 0.01 -0.12 -0.04 1.22 1.07 3aazH1 LEU 4 H -0.01 0.24 0.17 -0.55 8.37 8.22 3aazH1 LEU 4 HA -0.33 0.38 0.99 -0.75 4.35 4.64 3aazH1 LEU 4 HB2 -0.18 -0.10 -0.18 -0.04 1.64 1.14 3aazH1 LEU 4 HB3 -0.65 0.02 -0.04 -0.04 1.64 0.93 3aazH1 LEU 4 HG 0.06 0.01 -0.45 -0.04 1.64 1.22 3aazH1 LEU 4 HD13 -0.17 0.03 -0.25 -0.04 0.93 0.50 3aazH1 LEU 4 HD23 0.12 -0.03 -0.37 -0.04 0.89 0.57 3aazH1 LYS 5 H -0.24 0.32 0.18 -0.55 8.42 8.12 3aazH1 LYS 5 HA -0.02 -0.06 0.95 -0.75 4.32 4.43 3aazH1 LYS 5 HB2 -0.03 0.05 -0.23 -0.04 1.87 1.62 3aazH1 LYS 5 HB3 -0.05 0.01 0.04 -0.04 1.79 1.76 3aazH1 LYS 5 HG2 -0.00 0.12 -0.17 -0.04 1.46 1.36 3aazH1 LYS 5 HG3 0.00 -0.01 0.07 -0.04 1.46 1.49 3aazH1 LYS 5 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 3aazH1 LYS 5 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 3aazH1 LYS 5 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 3aazH1 LYS 5 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 3aazH1 GLU 6 H 0.02 -0.01 0.20 -0.55 8.60 8.27 3aazH1 GLU 6 HA 0.14 0.35 0.86 -0.75 4.29 4.89 3aazH1 GLU 6 HB2 0.11 0.00 -0.06 -0.04 2.09 2.10 3aazH1 GLU 6 HB3 0.29 0.07 0.09 -0.04 1.99 2.40 3aazH1 GLU 6 HG2 0.31 0.12 -0.04 -0.04 2.34 2.69 3aazH1 GLU 6 HG3 -0.06 0.01 -0.04 -0.04 2.34 2.21 3aazH1 SER 7 H 0.14 0.44 0.41 -0.55 8.46 8.91 3aazH1 SER 7 HA 0.02 0.06 0.37 -0.75 4.49 4.19 3aazH1 SER 7 HB2 0.01 -0.05 0.14 -0.04 3.95 4.00 3aazH1 SER 7 HB3 0.02 0.17 0.04 -0.04 3.93 4.12 3aazH1 GLY 8 H -0.02 0.25 0.21 -0.55 8.43 8.33 3aazH1 GLY 8 HA2 -0.04 0.02 0.40 -0.51 4.01 3.88 3aazH1 GLY 8 HA3 -0.06 0.20 0.71 -0.51 4.01 4.35 3aazH1 PRO 9 HA -0.05 -0.00 0.67 -0.51 4.44 4.54 3aazH1 PRO 9 HB2 -0.08 0.01 0.04 -0.04 2.28 2.22 3aazH1 PRO 9 HB3 -0.05 0.13 0.16 -0.04 2.02 2.21 3aazH1 PRO 9 HG2 -0.06 0.02 0.16 -0.04 2.03 2.11 3aazH1 PRO 9 HG3 -0.04 0.03 0.14 -0.04 2.03 2.11 3aazH1 PRO 9 HD2 -0.09 0.28 0.34 -0.04 3.68 4.17 3aazH1 PRO 9 HD3 -0.05 0.06 0.19 -0.04 3.65 3.81 3aazH1 THR 10 H -0.06 0.11 0.28 -0.55 8.28 8.07 3aazH1 THR 10 HA -0.07 0.31 0.73 -0.75 4.39 4.61 3aazH1 THR 10 HB -0.07 -0.04 0.21 -0.04 4.32 4.37 3aazH1 THR 10 HG23 -0.08 -0.03 -0.04 -0.04 1.22 1.03 3aazH1 LEU 11 H -0.04 0.06 -0.10 -0.55 8.37 7.74 3aazH1 LEU 11 HA -0.02 0.32 0.90 -0.75 4.35 4.79 3aazH1 LEU 11 HB2 -0.01 0.03 -0.13 -0.04 1.64 1.48 3aazH1 LEU 11 HB3 0.01 -0.08 0.07 -0.04 1.64 1.60 3aazH1 LEU 11 HG 0.07 -0.01 -0.34 -0.04 1.64 1.31 3aazH1 LEU 11 HD13 0.15 0.04 -0.10 -0.04 0.93 0.97 3aazH1 LEU 11 HD23 0.15 0.06 -0.13 -0.04 0.89 0.93 3aazH1 VAL 12 H -0.00 0.66 0.30 -0.55 8.24 8.64 3aazH1 VAL 12 HA -0.02 0.09 0.81 -0.75 4.13 4.26 3aazH1 VAL 12 HB -0.06 0.01 -0.22 -0.04 2.12 1.81 3aazH1 VAL 12 HG13 -0.05 -0.00 -0.23 -0.04 0.97 0.64 3aazH1 VAL 12 HG23 -0.04 0.05 -0.29 -0.04 0.95 0.63 3aazH1 LYS 13 H -0.00 0.08 0.09 -0.55 8.42 8.04 3aazH1 LYS 13 HA 0.02 0.27 0.57 -0.75 4.32 4.44 3aazH1 LYS 13 HB2 -0.00 -0.08 0.07 -0.04 1.87 1.82 3aazH1 LYS 13 HB3 0.01 0.06 0.05 -0.04 1.79 1.87 3aazH1 LYS 13 HG2 0.03 0.19 0.03 -0.04 1.46 1.67 3aazH1 LYS 13 HG3 0.01 -0.06 0.04 -0.04 1.46 1.40 3aazH1 LYS 13 HD2 0.00 -0.05 0.02 -0.04 1.69 1.63 3aazH1 LYS 13 HD3 0.01 0.01 0.04 -0.04 1.68 1.69 3aazH1 LYS 13 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 3aazH1 LYS 13 HE3 0.01 -0.04 0.00 -0.04 2.99 2.91 3aazH1 PRO 14 HA 0.00 0.16 0.28 -0.51 4.44 4.37 3aazH1 PRO 14 HB2 0.00 0.02 -0.08 -0.04 2.28 2.18 3aazH1 PRO 14 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 3aazH1 PRO 14 HG2 0.01 0.02 0.02 -0.04 2.03 2.03 3aazH1 PRO 14 HG3 0.02 0.03 -0.07 -0.04 2.03 1.97 3aazH1 PRO 14 HD2 0.01 0.11 0.06 -0.04 3.68 3.82 3aazH1 PRO 14 HD3 0.02 0.12 -0.20 -0.04 3.65 3.55 3aazH1 THR 15 H -0.01 1.00 0.17 -0.55 8.28 8.89 3aazH1 THR 15 HA -0.01 -0.03 0.31 -0.75 4.39 3.90 3aazH1 THR 15 HB -0.01 0.31 -0.44 -0.04 4.32 4.15 3aazH1 THR 15 HG23 -0.01 -0.03 -0.04 -0.04 1.22 1.10 3aazH1 GLN 16 H -0.02 0.45 -0.60 -0.55 8.47 7.76 3aazH1 GLN 16 HA -0.02 0.09 0.55 -0.75 4.36 4.22 3aazH1 GLN 16 HB2 -0.02 0.13 0.03 -0.04 2.15 2.24 3aazH1 GLN 16 HB3 -0.03 -0.06 0.14 -0.04 2.02 2.04 3aazH1 GLN 16 HG2 -0.01 -0.01 -0.10 -0.04 2.40 2.23 3aazH1 GLN 16 HG3 -0.01 0.14 -0.18 -0.04 2.39 2.30 3aazH1 GLN 16 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 3aazH1 GLN 16 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.62 3aazH1 THR 17 H -0.04 0.13 0.18 -0.55 8.28 8.00 3aazH1 THR 17 HA -0.06 0.23 0.86 -0.75 4.39 4.67 3aazH1 THR 17 HB -0.05 -0.03 0.11 -0.04 4.32 4.31 3aazH1 THR 17 HG23 -0.07 0.01 -0.25 -0.04 1.22 0.86 3aazH1 LEU 18 H -0.11 0.81 0.35 -0.55 8.37 8.88 3aazH1 LEU 18 HA -0.13 0.13 0.85 -0.75 4.35 4.45 3aazH1 LEU 18 HB2 -0.17 0.00 -0.04 -0.04 1.64 1.39 3aazH1 LEU 18 HB3 -0.21 -0.01 0.14 -0.04 1.64 1.52 3aazH1 LEU 18 HG -0.32 -0.03 -0.41 -0.04 1.64 0.84 3aazH1 LEU 18 HD13 -0.21 0.00 -0.11 -0.04 0.93 0.57 3aazH1 LEU 18 HD23 -0.57 -0.01 -0.17 -0.04 0.89 0.11 3aazH1 THR 19 H -0.13 0.23 0.15 -0.55 8.28 7.98 3aazH1 THR 19 HA -0.19 0.39 1.08 -0.75 4.39 4.91 3aazH1 THR 19 HB -0.09 0.00 0.07 -0.04 4.32 4.26 3aazH1 THR 19 HG23 -0.07 -0.01 -0.12 -0.04 1.22 0.98 3aazH1 LEU 20 H -0.33 0.72 0.36 -0.55 8.37 8.58 3aazH1 LEU 20 HA -0.15 0.25 1.06 -0.75 4.35 4.75 3aazH1 LEU 20 HB2 -0.89 -0.01 0.08 -0.04 1.64 0.78 3aazH1 LEU 20 HB3 -0.69 -0.02 -0.09 -0.04 1.64 0.79 3aazH1 LEU 20 HG -0.23 -0.04 -0.09 -0.04 1.64 1.24 3aazH1 LEU 20 HD13 -0.23 0.03 -0.20 -0.04 0.93 0.49 3aazH1 LEU 20 HD23 -0.72 -0.01 -0.16 -0.04 0.89 -0.04 3aazH1 THR 21 H 0.10 0.64 0.40 -0.55 8.28 8.87 3aazH1 THR 21 HA 0.26 0.23 1.06 -0.75 4.39 5.18 3aazH1 THR 21 HB 0.08 0.03 -0.01 -0.04 4.32 4.39 3aazH1 THR 21 HG23 0.10 -0.02 -0.31 -0.04 1.22 0.95 3aazH1 CYS 22 H 0.27 0.41 0.24 -0.55 8.50 8.87 3aazH1 CYS 22 HA -0.00 0.28 0.84 -0.75 4.58 4.95 3aazH1 CYS 22 HB2 -0.36 -0.01 -0.14 -0.04 2.97 2.42 3aazH1 CYS 22 HB3 0.01 -0.01 0.18 -0.04 2.97 3.11 3aazH1 THR 23 H -0.07 0.56 0.28 -0.55 8.28 8.50 3aazH1 THR 23 HA 0.09 0.21 0.83 -0.75 4.39 4.76 3aazH1 THR 23 HB -0.03 -0.04 0.08 -0.04 4.32 4.30 3aazH1 THR 23 HG23 0.01 0.06 -0.04 -0.04 1.22 1.21 3aazH1 PHE 24 H 0.21 0.53 0.38 -0.55 8.34 8.91 3aazH1 PHE 24 HA -0.02 0.23 1.06 -0.75 4.62 5.13 3aazH1 PHE 24 HB2 -0.42 0.04 0.18 -0.04 3.15 2.91 3aazH1 PHE 24 HB3 -0.49 -0.00 0.06 -0.04 3.06 2.59 3aazH1 PHE 24 HD2 0.29 0.16 -0.01 -0.04 7.28 7.68 3aazH1 PHE 24 HE2 0.06 -0.05 -0.12 -0.04 7.38 7.23 3aazH1 PHE 24 HZ -0.07 -0.04 -0.18 -0.04 7.32 6.99 3aazH1 SER 25 H 0.06 0.58 0.41 -0.55 8.46 8.96 3aazH1 SER 25 HA -0.03 0.17 0.80 -0.75 4.49 4.68 3aazH1 SER 25 HB2 0.01 0.05 -0.01 -0.04 3.95 3.96 3aazH1 SER 25 HB3 -0.00 -0.01 0.13 -0.04 3.93 4.00 3aazH1 GLY 26 H 0.01 0.15 0.12 -0.55 8.43 8.16 3aazH1 GLY 26 HA2 0.05 0.04 0.33 -0.51 4.01 3.91 3aazH1 GLY 26 HA3 0.10 0.28 0.60 -0.51 4.01 4.49 3aazH1 PHE 27 H -0.06 0.26 -0.32 -0.55 8.34 7.68 3aazH1 PHE 27 HA -0.01 0.10 0.47 -0.75 4.62 4.42 3aazH1 PHE 27 HB2 -0.02 -0.01 -0.02 -0.04 3.15 3.06 3aazH1 PHE 27 HB3 -0.02 0.11 -0.19 -0.04 3.06 2.92 3aazH1 PHE 27 HD2 -0.01 0.07 -0.35 -0.04 7.28 6.94 3aazH1 PHE 27 HE2 0.08 0.01 -0.12 -0.04 7.38 7.32 3aazH1 PHE 27 HZ -0.35 0.01 -0.12 -0.04 7.32 6.82 3aazH1 SER 28 H 0.06 0.16 0.06 -0.55 8.46 8.19 3aazH1 SER 28 HA -0.21 0.22 0.89 -0.75 4.49 4.64 3aazH1 SER 28 HB2 -0.02 -0.03 0.07 -0.04 3.95 3.93 3aazH1 SER 28 HB3 -0.01 -0.10 0.04 -0.04 3.93 3.82 3aazH1 LEU 29 H -0.40 0.28 0.13 -0.55 8.37 7.83 3aazH1 LEU 29 HA 0.02 0.03 0.62 -0.75 4.35 4.26 3aazH1 LEU 29 HB2 -0.16 0.01 -0.06 -0.04 1.64 1.39 3aazH1 LEU 29 HB3 -0.08 -0.00 0.00 -0.04 1.64 1.51 3aazH1 LEU 29 HG -0.67 0.03 -0.04 -0.04 1.64 0.92 3aazH1 LEU 29 HD13 -0.35 -0.01 -0.29 -0.04 0.93 0.24 3aazH1 LEU 29 HD23 -0.30 0.00 -0.12 -0.04 0.89 0.43 3aazH1 ARG 30 H 0.03 0.22 0.05 -0.55 8.46 8.21 3aazH1 ARG 30 HA 0.03 0.04 0.37 -0.75 4.34 4.03 3aazH1 ARG 30 HB2 -0.01 0.13 0.46 -0.04 1.90 2.43 3aazH1 ARG 30 HB3 -0.01 0.02 -0.09 -0.04 1.80 1.68 3aazH1 ARG 30 HG2 0.02 -0.00 0.12 -0.04 1.67 1.76 3aazH1 ARG 30 HG3 0.01 -0.06 0.05 -0.04 1.67 1.62 3aazH1 ARG 30 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 3aazH1 ARG 30 HD3 -0.00 0.04 -0.04 -0.04 3.22 3.18 3aazH1 THR 31 H 0.02 0.06 -0.34 -0.55 8.28 7.47 3aazH1 THR 31 HA -0.01 0.25 0.94 -0.75 4.39 4.81 3aazH1 THR 31 HB 0.01 0.06 -0.04 -0.04 4.32 4.31 3aazH1 THR 31 HG23 -0.02 -0.01 0.06 -0.04 1.22 1.21 3aazH1 SER 32 H 0.05 -0.15 0.18 -0.55 8.46 7.99 3aazH1 SER 32 HA 0.00 0.14 0.58 -0.75 4.49 4.47 3aazH1 SER 32 HB2 0.19 0.12 0.09 -0.04 3.95 4.31 3aazH1 SER 32 HB3 0.16 -0.07 0.27 -0.04 3.93 4.25 3aazH1 ARG 33 H -0.01 0.13 0.17 -0.55 8.46 8.21 3aazH1 ARG 33 HA -0.19 0.25 0.99 -0.75 4.34 4.63 3aazH1 ARG 33 HB2 -0.21 -0.00 0.09 -0.04 1.90 1.73 3aazH1 ARG 33 HB3 -0.59 -0.01 0.16 -0.04 1.80 1.31 3aazH1 ARG 33 HG2 -0.39 -0.00 -0.10 -0.04 1.67 1.13 3aazH1 ARG 33 HG3 -0.98 0.02 -0.02 -0.04 1.67 0.65 3aazH1 ARG 33 HD2 -1.81 -0.03 -0.05 -0.04 3.22 1.29 3aazH1 ARG 33 HD3 -1.76 0.03 -0.02 -0.04 3.22 1.43 3aazH1 VAL 34 H 0.10 -0.03 -0.10 -0.55 8.24 7.67 3aazH1 VAL 34 HA 0.20 0.15 0.47 -0.75 4.13 4.20 3aazH1 VAL 34 HB -0.07 0.18 0.03 -0.04 2.12 2.23 3aazH1 VAL 34 HG13 -0.11 -0.06 0.07 -0.04 0.97 0.83 3aazH1 VAL 34 HG23 -0.03 -0.01 -0.16 -0.04 0.95 0.72 3aazH1 GLY 35 H 0.03 0.33 0.32 -0.55 8.43 8.57 3aazH1 GLY 35 HA2 -0.07 0.26 0.91 -0.51 4.01 4.60 3aazH1 GLY 35 HA3 0.00 -0.06 0.41 -0.51 4.01 3.85 3aazH1 VAL 36 H -0.66 0.50 0.28 -0.55 8.24 7.82 3aazH1 VAL 36 HA -0.04 0.18 0.84 -0.75 4.13 4.36 3aazH1 VAL 36 HB -0.11 0.01 0.02 -0.04 2.12 2.00 3aazH1 VAL 36 HG13 -0.01 -0.01 -0.24 -0.04 0.97 0.67 3aazH1 VAL 36 HG23 -0.04 -0.01 -0.36 -0.04 0.95 0.50 3aazH1 SER 37 H 0.13 0.63 0.31 -0.55 8.46 8.99 3aazH1 SER 37 HA 0.13 0.26 1.14 -0.75 4.49 5.27 3aazH1 SER 37 HB2 0.46 0.03 0.09 -0.04 3.95 4.49 3aazH1 SER 37 HB3 0.25 0.03 -0.06 -0.04 3.93 4.12 3aazH1 TRP 38 H 0.07 0.48 0.38 -0.55 7.97 8.36 3aazH1 TRP 38 HA -0.04 0.33 1.09 -0.75 4.62 5.25 3aazH1 TRP 38 HB2 -0.11 -0.06 0.14 -0.04 3.23 3.16 3aazH1 TRP 38 HB3 -0.01 0.04 -0.01 -0.04 3.23 3.21 3aazH1 TRP 38 HD1 -0.03 -0.01 -0.21 -0.04 7.22 6.93 3aazH1 TRP 38 HE1 0.03 0.01 -0.52 -0.04 10.20 9.68 3aazH1 TRP 38 HE3 0.09 0.11 -0.28 -0.04 7.59 7.48 3aazH1 TRP 38 HZ2 0.02 0.08 -0.37 -0.04 7.44 7.12 3aazH1 TRP 38 HZ3 0.05 0.04 -0.36 -0.04 7.13 6.82 3aazH1 TRP 38 HH2 -0.00 0.06 -0.27 -0.04 7.19 6.94 3aazH1 ILE 39 H 0.19 0.97 0.36 -0.55 8.25 9.21 3aazH1 ILE 39 HA 0.05 0.16 0.99 -0.75 4.18 4.64 3aazH1 ILE 39 HB 0.01 -0.03 -0.03 -0.04 1.89 1.80 3aazH1 ILE 39 HG12 0.09 -0.03 -0.15 -0.04 1.49 1.37 3aazH1 ILE 39 HG13 -0.03 -0.08 -0.88 -0.04 1.21 0.17 3aazH1 ILE 39 HG23 0.23 0.01 -0.25 -0.04 0.93 0.88 3aazH1 ILE 39 HD13 -0.84 0.00 -0.21 -0.04 0.88 -0.21 3aazH1 ARG 40 H 0.02 0.71 0.35 -0.55 8.46 8.98 3aazH1 ARG 40 HA -0.05 0.31 1.20 -0.75 4.34 5.05 3aazH1 ARG 40 HB2 -0.93 0.07 -0.04 -0.04 1.90 0.96 3aazH1 ARG 40 HB3 -0.81 -0.08 -0.14 -0.04 1.80 0.72 3aazH1 ARG 40 HG2 -0.16 -0.02 -0.01 -0.04 1.67 1.44 3aazH1 ARG 40 HG3 -0.15 -0.00 -0.16 -0.04 1.67 1.32 3aazH1 ARG 40 HD2 -0.36 0.12 -0.18 -0.04 3.22 2.76 3aazH1 ARG 40 HD3 -0.37 -0.04 -0.13 -0.04 3.22 2.65 3aazH1 GLN 41 H -0.06 0.70 0.27 -0.55 8.47 8.84 3aazH1 GLN 41 HA 0.05 0.32 0.91 -0.75 4.36 4.88 3aazH1 GLN 41 HB2 0.26 -0.11 -0.15 -0.04 2.15 2.11 3aazH1 GLN 41 HB3 0.19 -0.12 0.16 -0.04 2.02 2.21 3aazH1 GLN 41 HG2 0.08 0.06 -0.15 -0.04 2.40 2.35 3aazH1 GLN 41 HG3 0.08 0.21 -0.24 -0.04 2.39 2.40 3aazH1 GLN 41 HE21 0.02 -0.11 -0.04 -0.04 6.97 6.80 3aazH1 GLN 41 HE22 0.05 0.10 -0.01 -0.04 7.69 7.79 3aazH1 PRO 42 HA 0.03 0.14 0.77 -0.51 4.44 4.87 3aazH1 PRO 42 HB2 0.03 -0.01 -0.03 -0.04 2.28 2.23 3aazH1 PRO 42 HB3 0.03 0.26 0.15 -0.04 2.02 2.42 3aazH1 PRO 42 HG2 0.02 -0.04 0.03 -0.04 2.03 2.00 3aazH1 PRO 42 HG3 0.00 0.08 0.00 -0.04 2.03 2.08 3aazH1 PRO 42 HD2 0.03 0.14 0.08 -0.04 3.68 3.88 3aazH1 PRO 42 HD3 -0.00 0.10 0.02 -0.04 3.65 3.73 3aazH1 PRO 43 HA 0.04 -0.02 0.32 -0.51 4.44 4.28 3aazH1 PRO 43 HB2 0.05 0.02 0.04 -0.04 2.28 2.35 3aazH1 PRO 43 HB3 0.05 -0.00 0.11 -0.04 2.02 2.13 3aazH1 PRO 43 HG2 0.05 0.02 0.12 -0.04 2.03 2.18 3aazH1 PRO 43 HG3 0.06 0.02 0.07 -0.04 2.03 2.14 3aazH1 PRO 43 HD2 0.05 0.18 0.19 -0.04 3.68 4.05 3aazH1 PRO 43 HD3 0.05 0.12 0.13 -0.04 3.65 3.91 3aazH1 GLY 44 H 0.04 0.10 0.21 -0.55 8.43 8.24 3aazH1 GLY 44 HA2 0.03 -0.03 0.34 -0.51 4.01 3.84 3aazH1 GLY 44 HA3 0.04 0.01 0.34 -0.51 4.01 3.90 3aazH1 LYS 45 H 0.04 0.59 -0.22 -0.55 8.42 8.27 3aazH1 LYS 45 HA 0.03 0.10 0.86 -0.75 4.32 4.56 3aazH1 LYS 45 HB2 0.04 0.12 -0.06 -0.04 1.87 1.93 3aazH1 LYS 45 HB3 0.03 -0.15 0.11 -0.04 1.79 1.74 3aazH1 LYS 45 HG2 0.03 0.17 -0.51 -0.04 1.46 1.11 3aazH1 LYS 45 HG3 0.03 -0.03 -0.14 -0.04 1.46 1.28 3aazH1 LYS 45 HD2 0.03 -0.07 -0.01 -0.04 1.69 1.60 3aazH1 LYS 45 HD3 0.03 0.03 -0.07 -0.04 1.68 1.63 3aazH1 LYS 45 HE2 0.03 0.09 -0.07 -0.04 2.99 3.00 3aazH1 LYS 45 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.92 3aazH1 ALA 46 H 0.03 0.05 0.12 -0.55 8.40 8.06 3aazH1 ALA 46 HA 0.03 0.03 0.42 -0.75 4.34 4.08 3aazH1 ALA 46 HB3 0.03 -0.00 0.10 -0.04 1.41 1.50 3aazH1 LEU 47 H 0.05 0.03 0.16 -0.55 8.37 8.07 3aazH1 LEU 47 HA 0.11 0.29 0.72 -0.75 4.35 4.72 3aazH1 LEU 47 HB2 0.11 -0.07 0.06 -0.04 1.64 1.70 3aazH1 LEU 47 HB3 0.20 -0.01 -0.07 -0.04 1.64 1.72 3aazH1 LEU 47 HG 0.04 -0.01 0.02 -0.04 1.64 1.64 3aazH1 LEU 47 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 3aazH1 LEU 47 HD23 0.14 0.01 -0.12 -0.04 0.89 0.88 3aazH1 GLU 48 H 0.09 0.85 0.38 -0.55 8.60 9.37 3aazH1 GLU 48 HA 0.13 0.10 0.97 -0.75 4.29 4.74 3aazH1 GLU 48 HB2 0.06 0.05 -0.10 -0.04 2.09 2.05 3aazH1 GLU 48 HB3 0.03 0.02 0.10 -0.04 1.99 2.09 3aazH1 GLU 48 HG2 0.08 0.10 -0.28 -0.04 2.34 2.20 3aazH1 GLU 48 HG3 0.10 -0.05 0.03 -0.04 2.34 2.38 3aazH1 TRP 49 H 0.30 0.14 0.13 -0.55 7.97 7.98 3aazH1 TRP 49 HA 0.02 0.11 0.70 -0.75 4.62 4.69 3aazH1 TRP 49 HB2 -0.03 0.01 0.04 -0.04 3.23 3.21 3aazH1 TRP 49 HB3 0.02 -0.01 0.09 -0.04 3.23 3.29 3aazH1 TRP 49 HD1 -0.11 0.02 -0.07 -0.04 7.22 7.01 3aazH1 TRP 49 HE1 0.14 0.00 -0.21 -0.04 10.20 10.10 3aazH1 TRP 49 HE3 0.05 0.00 -0.21 -0.04 7.59 7.39 3aazH1 TRP 49 HZ2 0.07 -0.04 -0.31 -0.04 7.44 7.12 3aazH1 TRP 49 HZ3 0.08 0.06 -0.46 -0.04 7.13 6.77 3aazH1 TRP 49 HH2 0.05 -0.08 -0.47 -0.04 7.19 6.66 3aazH1 LEU 50 H -0.66 0.58 0.42 -0.55 8.37 8.16 3aazH1 LEU 50 HA -0.29 0.12 0.78 -0.75 4.35 4.21 3aazH1 LEU 50 HB2 -0.12 0.09 0.11 -0.04 1.64 1.67 3aazH1 LEU 50 HB3 -0.12 -0.02 -0.03 -0.04 1.64 1.43 3aazH1 LEU 50 HG -0.06 0.02 -0.16 -0.04 1.64 1.39 3aazH1 LEU 50 HD13 0.04 -0.00 -0.22 -0.04 0.93 0.71 3aazH1 LEU 50 HD23 -0.04 0.02 -0.16 -0.04 0.89 0.66 3aazH1 ALA 51 H -1.24 0.27 0.32 -0.55 8.40 7.21 3aazH1 ALA 51 HA -0.74 0.17 0.84 -0.75 4.34 3.86 3aazH1 ALA 51 HB3 -0.10 0.03 -0.11 -0.04 1.41 1.20 3aazH1 HIS 52 H 0.04 0.51 0.33 -0.55 8.41 8.75 3aazH1 HIS 52 HA 0.12 0.22 0.87 -0.75 4.63 5.09 3aazH1 HIS 52 HB2 0.64 -0.02 -0.13 -0.04 3.26 3.71 3aazH1 HIS 52 HB3 0.10 -0.06 -0.04 -0.04 3.20 3.16 3aazH1 HIS 52 HD2 -1.84 -0.04 -0.37 -0.04 6.97 4.67 3aazH1 HIS 52 HE1 -0.40 -0.01 -0.21 -0.04 7.75 7.09 3aazH1 ILE 53 H -0.66 0.45 0.27 -0.55 8.25 7.76 3aazH1 ILE 53 HA -0.11 0.28 0.94 -0.75 4.18 4.54 3aazH1 ILE 53 HB -0.06 0.00 -0.09 -0.04 1.89 1.69 3aazH1 ILE 53 HG12 -0.03 0.12 -0.13 -0.04 1.49 1.41 3aazH1 ILE 53 HG13 -0.01 0.15 -0.01 -0.04 1.21 1.30 3aazH1 ILE 53 HG23 -0.10 0.05 0.02 -0.04 0.93 0.86 3aazH1 ILE 53 HD13 0.01 -0.01 -0.21 -0.04 0.88 0.64 3aazH1 TYR 54 H 0.20 0.49 0.15 -0.55 8.29 8.58 3aazH1 TYR 54 HA 0.08 0.12 0.69 -0.75 4.56 4.69 3aazH1 TYR 54 HB2 -0.16 -0.11 0.02 -0.04 3.06 2.77 3aazH1 TYR 54 HB3 0.03 0.01 0.12 -0.04 2.98 3.10 3aazH1 TYR 54 HD2 0.10 0.12 -0.18 -0.04 7.15 7.15 3aazH1 TYR 54 HE2 0.03 0.02 -0.22 -0.04 6.85 6.64 3aazH1 TRP 55 H 0.39 0.22 0.03 -0.55 7.97 8.07 3aazH1 TRP 55 HA 0.02 0.11 0.25 -0.75 4.62 4.25 3aazH1 TRP 55 HB2 0.01 0.14 0.12 -0.04 3.23 3.47 3aazH1 TRP 55 HB3 0.06 0.11 -0.13 -0.04 3.23 3.23 3aazH1 TRP 55 HD1 0.11 0.11 0.08 -0.04 7.22 7.48 3aazH1 TRP 55 HE1 -0.07 0.00 -0.01 -0.04 10.20 10.09 3aazH1 TRP 55 HE3 -0.01 0.02 -0.26 -0.04 7.59 7.29 3aazH1 TRP 55 HZ2 -0.08 -0.00 -0.03 -0.04 7.44 7.28 3aazH1 TRP 55 HZ3 -0.02 0.01 -0.08 -0.04 7.13 7.00 3aazH1 TRP 55 HH2 -0.05 -0.00 -0.04 -0.04 7.19 7.06 3aazH1 ASP 56 H -0.83 -0.02 -0.44 -0.55 8.40 6.56 3aazH1 ASP 56 HA -0.70 0.24 0.57 -0.75 4.63 3.99 3aazH1 ASP 56 HB2 -0.82 0.05 0.14 -0.04 2.71 2.03 3aazH1 ASP 56 HB3 -2.86 0.03 -0.00 -0.04 2.70 -0.18 3aazH1 ASP 57 H -0.14 0.41 -0.39 -0.55 8.40 7.74 3aazH1 ASP 57 HA -0.04 0.06 0.26 -0.75 4.63 4.16 3aazH1 ASP 57 HB2 -0.08 0.12 -0.24 -0.04 2.71 2.47 3aazH1 ASP 57 HB3 -0.05 -0.02 0.17 -0.04 2.70 2.77 3aazH1 ASP 58 H -0.16 -0.08 -0.47 -0.55 8.40 7.14 3aazH1 ASP 58 HA -0.01 0.13 0.61 -0.75 4.63 4.60 3aazH1 ASP 58 HB2 -0.19 0.00 0.02 -0.04 2.71 2.50 3aazH1 ASP 58 HB3 -0.06 -0.09 -0.06 -0.04 2.70 2.44 3aazH1 LYS 59 H 0.09 0.23 0.20 -0.55 8.42 8.38 3aazH1 LYS 59 HA 0.03 0.24 1.04 -0.75 4.32 4.88 3aazH1 LYS 59 HB2 0.04 -0.05 0.05 -0.04 1.87 1.87 3aazH1 LYS 59 HB3 -0.35 0.04 0.07 -0.04 1.79 1.50 3aazH1 LYS 59 HG2 -0.01 -0.01 -0.14 -0.04 1.46 1.26 3aazH1 LYS 59 HG3 0.03 0.12 -0.49 -0.04 1.46 1.08 3aazH1 LYS 59 HD2 0.12 -0.07 0.04 -0.04 1.69 1.74 3aazH1 LYS 59 HD3 0.16 -0.01 0.06 -0.04 1.68 1.85 3aazH1 LYS 59 HE2 0.04 -0.08 0.00 -0.04 2.99 2.91 3aazH1 LYS 59 HE3 0.04 0.05 0.08 -0.04 2.99 3.12 3aazH1 ARG 60 H -0.06 0.52 0.38 -0.55 8.46 8.75 3aazH1 ARG 60 HA 0.14 0.21 0.88 -0.75 4.34 4.81 3aazH1 ARG 60 HB2 0.41 -0.08 0.02 -0.04 1.90 2.21 3aazH1 ARG 60 HB3 0.43 0.02 0.04 -0.04 1.80 2.25 3aazH1 ARG 60 HG2 0.44 -0.07 -0.37 -0.04 1.67 1.63 3aazH1 ARG 60 HG3 0.29 -0.01 -0.08 -0.04 1.67 1.82 3aazH1 ARG 60 HD2 0.18 -0.01 0.08 -0.04 3.22 3.42 3aazH1 ARG 60 HD3 0.17 0.26 0.18 -0.04 3.22 3.79 3aazH1 TYR 61 H 0.36 0.29 0.19 -0.55 8.29 8.58 3aazH1 TYR 61 HA -0.17 0.20 1.11 -0.75 4.56 4.96 3aazH1 TYR 61 HB2 0.07 -0.04 -0.03 -0.04 3.06 3.02 3aazH1 TYR 61 HB3 -0.01 0.04 -0.01 -0.04 2.98 2.95 3aazH1 TYR 61 HD2 -0.02 0.00 -0.08 -0.04 7.15 7.01 3aazH1 TYR 61 HE2 0.00 -0.04 -0.19 -0.04 6.85 6.58 3aazH1 ASN 62 H -0.24 0.82 0.24 -0.55 8.53 8.81 3aazH1 ASN 62 HA 0.41 0.09 0.64 -0.75 4.76 5.15 3aazH1 ASN 62 HB2 -0.07 0.21 0.22 -0.04 2.88 3.20 3aazH1 ASN 62 HB3 0.01 -0.09 0.23 -0.04 2.79 2.90 3aazH1 ASN 62 HD21 0.13 -0.07 0.02 -0.04 7.03 7.07 3aazH1 ASN 62 HD22 0.10 0.38 0.12 -0.04 7.74 8.30 3aazH1 PRO 63 HA 0.11 0.07 0.30 -0.51 4.44 4.41 3aazH1 PRO 63 HB2 0.09 0.01 0.11 -0.04 2.28 2.45 3aazH1 PRO 63 HB3 0.09 0.04 0.12 -0.04 2.02 2.22 3aazH1 PRO 63 HG2 0.12 0.03 0.13 -0.04 2.03 2.27 3aazH1 PRO 63 HG3 0.15 0.06 0.17 -0.04 2.03 2.36 3aazH1 PRO 63 HD2 0.23 0.06 0.26 -0.04 3.68 4.19 3aazH1 PRO 63 HD3 0.32 0.34 0.45 -0.04 3.65 4.72 3aazH1 SER 64 H 0.09 0.11 -0.31 -0.55 8.46 7.80 3aazH1 SER 64 HA 0.04 0.14 0.36 -0.75 4.49 4.28 3aazH1 SER 64 HB2 0.03 0.03 0.13 -0.04 3.95 4.10 3aazH1 SER 64 HB3 0.05 -0.03 0.04 -0.04 3.93 3.95 3aazH1 LEU 65 H 0.04 0.52 -0.20 -0.55 8.37 8.18 3aazH1 LEU 65 HA -0.01 0.22 0.90 -0.75 4.35 4.70 3aazH1 LEU 65 HB2 -0.00 0.05 0.05 -0.04 1.64 1.69 3aazH1 LEU 65 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.58 3aazH1 LEU 65 HG 0.02 -0.07 -0.38 -0.04 1.64 1.17 3aazH1 LEU 65 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 3aazH1 LEU 65 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 3aazH1 LYS 66 H 0.01 0.47 0.04 -0.55 8.42 8.39 3aazH1 LYS 66 HA -0.21 0.02 0.36 -0.75 4.32 3.73 3aazH1 LYS 66 HB2 0.04 0.03 -0.02 -0.04 1.87 1.88 3aazH1 LYS 66 HB3 -0.03 0.02 0.01 -0.04 1.79 1.75 3aazH1 LYS 66 HG2 -0.13 0.03 -0.15 -0.04 1.46 1.16 3aazH1 LYS 66 HG3 -0.20 -0.02 -0.00 -0.04 1.46 1.19 3aazH1 LYS 66 HD2 0.15 -0.02 -0.02 -0.04 1.69 1.75 3aazH1 LYS 66 HD3 0.10 0.00 -0.03 -0.04 1.68 1.71 3aazH1 LYS 66 HE2 0.05 -0.01 -0.00 -0.04 2.99 2.98 3aazH1 LYS 66 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.91 3aazH1 SER 67 H -0.06 0.13 -0.39 -0.55 8.46 7.60 3aazH1 SER 67 HA -0.10 0.07 0.20 -0.75 4.49 3.91 3aazH1 SER 67 HB2 -0.04 -0.01 0.09 -0.04 3.95 3.95 3aazH1 SER 67 HB3 -0.04 -0.04 0.04 -0.04 3.93 3.85 3aazH1 ARG 68 H -0.09 0.73 -0.21 -0.55 8.46 8.34 3aazH1 ARG 68 HA -0.07 0.10 0.82 -0.75 4.34 4.43 3aazH1 ARG 68 HB2 -0.05 0.10 0.06 -0.04 1.90 1.97 3aazH1 ARG 68 HB3 -0.05 -0.03 0.11 -0.04 1.80 1.79 3aazH1 ARG 68 HG2 -0.04 -0.02 -0.13 -0.04 1.67 1.44 3aazH1 ARG 68 HG3 -0.04 -0.12 -0.21 -0.04 1.67 1.26 3aazH1 ARG 68 HD2 -0.02 -0.06 -0.03 -0.04 3.22 3.07 3aazH1 ARG 68 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 3aazH1 LEU 69 H -0.20 0.30 -0.14 -0.55 8.37 7.78 3aazH1 LEU 69 HA -0.10 0.29 0.93 -0.75 4.35 4.72 3aazH1 LEU 69 HB2 -0.23 -0.05 0.01 -0.04 1.64 1.33 3aazH1 LEU 69 HB3 0.07 -0.03 -0.11 -0.04 1.64 1.53 3aazH1 LEU 69 HG -0.06 0.00 -0.27 -0.04 1.64 1.27 3aazH1 LEU 69 HD13 -0.01 -0.04 -0.09 -0.04 0.93 0.74 3aazH1 LEU 69 HD23 -0.05 0.02 -0.11 -0.04 0.89 0.71 3aazH1 THR 70 H -0.05 0.72 0.36 -0.55 8.28 8.76 3aazH1 THR 70 HA 0.07 0.14 0.43 -0.75 4.39 4.27 3aazH1 THR 70 HB -0.01 -0.11 0.08 -0.04 4.32 4.24 3aazH1 THR 70 HG23 0.05 0.00 -0.08 -0.04 1.22 1.16 3aazH1 ILE 71 H 0.38 0.21 0.10 -0.55 8.25 8.40 3aazH1 ILE 71 HA 0.11 0.29 0.97 -0.75 4.18 4.79 3aazH1 ILE 71 HB 0.13 -0.04 -0.01 -0.04 1.89 1.93 3aazH1 ILE 71 HG12 0.08 -0.03 -0.15 -0.04 1.49 1.35 3aazH1 ILE 71 HG13 0.25 0.15 0.07 -0.04 1.21 1.65 3aazH1 ILE 71 HG23 -0.11 0.00 -0.05 -0.04 0.93 0.72 3aazH1 ILE 71 HD13 0.20 -0.03 -0.25 -0.04 0.88 0.75 3aazH1 SER 72 H 0.12 0.65 0.31 -0.55 8.46 8.99 3aazH1 SER 72 HA 0.06 0.18 0.64 -0.75 4.49 4.62 3aazH1 SER 72 HB2 0.04 -0.03 0.11 -0.04 3.95 4.03 3aazH1 SER 72 HB3 0.05 0.06 -0.30 -0.04 3.93 3.70 3aazH1 LYS 73 H 0.04 0.27 0.16 -0.55 8.42 8.33 3aazH1 LYS 73 HA 0.06 0.20 1.08 -0.75 4.32 4.91 3aazH1 LYS 73 HB2 0.03 0.07 -0.26 -0.04 1.87 1.66 3aazH1 LYS 73 HB3 0.02 -0.01 0.04 -0.04 1.79 1.80 3aazH1 LYS 73 HG2 0.01 -0.13 -0.18 -0.04 1.46 1.13 3aazH1 LYS 73 HG3 0.01 0.16 -0.04 -0.04 1.46 1.55 3aazH1 LYS 73 HD2 -0.03 -0.07 -0.12 -0.04 1.69 1.42 3aazH1 LYS 73 HD3 -0.02 0.04 -0.12 -0.04 1.68 1.54 3aazH1 LYS 73 HE2 0.02 -0.03 -0.08 -0.04 2.99 2.86 3aazH1 LYS 73 HE3 0.04 -0.04 -0.05 -0.04 2.99 2.91 3aazH1 ASP 74 H 0.05 0.66 0.15 -0.55 8.40 8.71 3aazH1 ASP 74 HA 0.02 0.19 0.93 -0.75 4.63 5.02 3aazH1 ASP 74 HB2 0.03 0.09 -0.04 -0.04 2.71 2.74 3aazH1 ASP 74 HB3 0.04 0.03 0.12 -0.04 2.70 2.85 3aazH1 THR 75 H 0.01 0.28 -0.00 -0.55 8.28 8.02 3aazH1 THR 75 HA -0.02 0.07 0.37 -0.75 4.39 4.06 3aazH1 THR 75 HB -0.02 0.14 -0.03 -0.04 4.32 4.38 3aazH1 THR 75 HG23 0.01 0.01 -0.09 -0.04 1.22 1.11 3aazH1 SER 76 H 0.01 0.04 -0.37 -0.55 8.46 7.59 3aazH1 SER 76 HA -0.00 0.15 0.50 -0.75 4.49 4.39 3aazH1 SER 76 HB2 0.00 0.05 0.05 -0.04 3.95 4.01 3aazH1 SER 76 HB3 0.00 -0.02 0.06 -0.04 3.93 3.94 3aazH1 LYS 77 H 0.01 0.13 -0.14 -0.55 8.42 7.87 3aazH1 LYS 77 HA 0.00 0.20 0.75 -0.75 4.32 4.52 3aazH1 LYS 77 HB2 0.03 -0.01 0.00 -0.04 1.87 1.84 3aazH1 LYS 77 HB3 0.02 0.03 0.10 -0.04 1.79 1.90 3aazH1 LYS 77 HG2 0.01 -0.12 -0.19 -0.04 1.46 1.11 3aazH1 LYS 77 HG3 0.02 -0.01 -0.04 -0.04 1.46 1.39 3aazH1 LYS 77 HD2 0.01 0.06 -0.02 -0.04 1.69 1.70 3aazH1 LYS 77 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.56 3aazH1 LYS 77 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 3aazH1 LYS 77 HE3 0.01 0.00 -0.03 -0.04 2.99 2.92 3aazH1 ASN 78 H -0.01 0.05 -0.38 -0.55 8.53 7.64 3aazH1 ASN 78 HA -0.05 -0.04 0.32 -0.75 4.76 4.24 3aazH1 ASN 78 HB2 -0.05 0.01 -0.18 -0.04 2.88 2.62 3aazH1 ASN 78 HB3 -0.02 0.12 0.22 -0.04 2.79 3.07 3aazH1 ASN 78 HD21 -0.40 0.31 0.19 -0.04 7.03 7.09 3aazH1 ASN 78 HD22 -0.13 0.12 0.11 -0.04 7.74 7.79 3aazH1 GLN 79 H 0.04 0.32 -0.01 -0.55 8.47 8.28 3aazH1 GLN 79 HA 0.24 0.43 1.10 -0.75 4.36 5.38 3aazH1 GLN 79 HB2 0.09 -0.14 -0.13 -0.04 2.15 1.93 3aazH1 GLN 79 HB3 0.13 -0.01 -0.11 -0.04 2.02 1.99 3aazH1 GLN 79 HG2 0.07 0.08 -0.27 -0.04 2.40 2.24 3aazH1 GLN 79 HG3 0.05 -0.04 -0.50 -0.04 2.39 1.86 3aazH1 GLN 79 HE21 0.03 -0.03 -0.09 -0.04 6.97 6.84 3aazH1 GLN 79 HE22 0.03 0.10 -0.06 -0.04 7.69 7.72 3aazH1 VAL 80 H 0.30 0.51 0.33 -0.55 8.24 8.83 3aazH1 VAL 80 HA 0.16 0.18 0.96 -0.75 4.13 4.67 3aazH1 VAL 80 HB 0.27 -0.05 0.08 -0.04 2.12 2.39 3aazH1 VAL 80 HG13 0.28 0.04 -0.17 -0.04 0.97 1.08 3aazH1 VAL 80 HG23 0.04 -0.00 -0.10 -0.04 0.95 0.85 3aazH1 VAL 81 H 0.18 0.51 0.18 -0.55 8.24 8.56 3aazH1 VAL 81 HA 0.21 0.33 0.98 -0.75 4.13 4.90 3aazH1 VAL 81 HB 0.07 -0.09 -0.09 -0.04 2.12 1.97 3aazH1 VAL 81 HG13 -0.00 0.03 -0.22 -0.04 0.97 0.73 3aazH1 VAL 81 HG23 0.08 -0.02 -0.26 -0.04 0.95 0.71 3aazH1 LEU 82 H -0.18 0.71 0.35 -0.55 8.37 8.70 3aazH1 LEU 82 HA -0.13 0.27 1.02 -0.75 4.35 4.75 3aazH1 LEU 82 HB2 -1.57 -0.04 -0.06 -0.04 1.64 -0.07 3aazH1 LEU 82 HB3 -1.34 -0.07 0.09 -0.04 1.64 0.28 3aazH1 LEU 82 HG -0.33 0.16 -0.29 -0.04 1.64 1.15 3aazH1 LEU 82 HD13 -0.15 -0.01 -0.08 -0.04 0.93 0.65 3aazH1 LEU 82 HD23 -0.54 -0.02 -0.17 -0.04 0.89 0.11 3aazH1 THR 83 H -0.09 0.63 0.30 -0.55 8.28 8.58 3aazH1 THR 83 HA -0.15 0.31 1.06 -0.75 4.39 4.85 3aazH1 THR 83 HB -0.06 -0.04 0.12 -0.04 4.32 4.30 3aazH1 THR 83 HG23 -0.07 -0.00 -0.13 -0.04 1.22 0.98 3aazH1 MET 84 H -0.15 0.69 0.29 -0.55 8.47 8.76 3aazH1 MET 84 HA -0.10 0.43 0.85 -0.75 4.52 4.95 3aazH1 MET 84 HB2 -0.15 -0.05 -0.15 -0.04 2.15 1.75 3aazH1 MET 84 HB3 -0.14 -0.09 0.10 -0.04 2.03 1.86 3aazH1 MET 84 HG2 -0.05 0.13 -0.16 -0.04 2.63 2.51 3aazH1 MET 84 HG3 -0.06 0.01 -0.08 -0.04 2.56 2.39 3aazH1 MET 84 HE3 0.03 -0.01 -0.09 -0.04 2.10 1.99 3aazH1 THR 85 H -0.07 0.43 0.19 -0.55 8.28 8.29 3aazH1 THR 85 HA -0.06 0.04 0.72 -0.75 4.39 4.34 3aazH1 THR 85 HB -0.04 -0.06 0.10 -0.04 4.32 4.28 3aazH1 THR 85 HG23 -0.05 0.02 -0.06 -0.04 1.22 1.09 3aazH1 ASN 86 H -0.03 0.16 -0.04 -0.55 8.53 8.07 3aazH1 ASN 86 HA -0.02 0.12 0.23 -0.75 4.76 4.33 3aazH1 ASN 86 HB2 -0.02 0.06 -0.09 -0.04 2.88 2.79 3aazH1 ASN 86 HB3 -0.02 -0.04 0.12 -0.04 2.79 2.82 3aazH1 ASN 86 HD21 -0.02 -0.03 0.04 -0.04 7.03 6.98 3aazH1 ASN 86 HD22 -0.02 -0.01 0.08 -0.04 7.74 7.75 3aazH1 MET 87 H -0.03 0.54 -0.22 -0.55 8.47 8.21 3aazH1 MET 87 HA -0.02 0.06 0.22 -0.75 4.52 4.03 3aazH1 MET 87 HB2 -0.03 0.03 -0.11 -0.04 2.15 2.00 3aazH1 MET 87 HB3 -0.03 -0.02 -0.16 -0.04 2.03 1.78 3aazH1 MET 87 HG2 -0.07 0.14 -0.04 -0.04 2.63 2.63 3aazH1 MET 87 HG3 -0.09 -0.06 -0.20 -0.04 2.56 2.17 3aazH1 MET 87 HE3 -0.13 -0.01 -0.17 -0.04 2.10 1.76 3aazH1 ASP 88 H 0.01 0.21 0.20 -0.55 8.40 8.27 3aazH1 ASP 88 HA 0.01 0.17 0.81 -0.75 4.63 4.87 3aazH1 ASP 88 HB2 0.01 0.20 -0.01 -0.04 2.71 2.86 3aazH1 ASP 88 HB3 0.02 -0.04 0.07 -0.04 2.70 2.71 3aazH1 PRO 89 HA 0.04 0.16 0.62 -0.51 4.44 4.76 3aazH1 PRO 89 HB2 0.03 0.02 0.05 -0.04 2.28 2.34 3aazH1 PRO 89 HB3 0.04 0.09 0.18 -0.04 2.02 2.29 3aazH1 PRO 89 HG2 0.02 0.03 0.11 -0.04 2.03 2.15 3aazH1 PRO 89 HG3 0.03 0.09 0.10 -0.04 2.03 2.20 3aazH1 PRO 89 HD2 0.02 0.11 0.24 -0.04 3.68 4.00 3aazH1 PRO 89 HD3 0.02 0.13 0.11 -0.04 3.65 3.88 3aazH1 VAL 90 H 0.03 0.07 -0.29 -0.55 8.24 7.50 3aazH1 VAL 90 HA 0.04 0.16 0.52 -0.75 4.13 4.10 3aazH1 VAL 90 HB 0.03 -0.05 0.07 -0.04 2.12 2.13 3aazH1 VAL 90 HG13 0.03 -0.00 -0.11 -0.04 0.97 0.84 3aazH1 VAL 90 HG23 0.03 0.01 0.08 -0.04 0.95 1.04 3aazH1 ASP 91 H 0.05 0.51 -0.51 -0.55 8.40 7.91 3aazH1 ASP 91 HA 0.09 0.14 0.48 -0.75 4.63 4.58 3aazH1 ASP 91 HB2 0.05 0.05 0.05 -0.04 2.71 2.82 3aazH1 ASP 91 HB3 0.14 -0.01 0.02 -0.04 2.70 2.81 3aazH1 THR 92 H 0.07 0.21 -0.21 -0.55 8.28 7.80 3aazH1 THR 92 HA 0.10 0.18 0.53 -0.75 4.39 4.44 3aazH1 THR 92 HB 0.07 0.10 0.23 -0.04 4.32 4.67 3aazH1 THR 92 HG23 0.07 0.01 0.01 -0.04 1.22 1.27 3aazH1 ALA 93 H 0.17 0.47 0.43 -0.55 8.40 8.92 3aazH1 ALA 93 HA 0.05 0.01 0.57 -0.75 4.34 4.21 3aazH1 ALA 93 HB3 -0.07 0.03 -0.48 -0.04 1.41 0.86 3aazH1 THR 94 H 0.00 0.67 0.25 -0.55 8.28 8.66 3aazH1 THR 94 HA 0.02 0.28 0.99 -0.75 4.39 4.92 3aazH1 THR 94 HB -0.03 0.02 0.18 -0.04 4.32 4.44 3aazH1 THR 94 HG23 -0.53 -0.02 -0.16 -0.04 1.22 0.47 3aazH1 TYR 95 H 0.14 0.71 0.32 -0.55 8.29 8.91 3aazH1 TYR 95 HA 0.08 0.21 1.01 -0.75 4.56 5.11 3aazH1 TYR 95 HB2 0.00 0.02 0.09 -0.04 3.06 3.13 3aazH1 TYR 95 HB3 0.13 -0.04 -0.06 -0.04 2.98 2.97 3aazH1 TYR 95 HD2 -0.08 0.01 -0.24 -0.04 7.15 6.80 3aazH1 TYR 95 HE2 -0.06 0.06 -0.10 -0.04 6.85 6.71 3aazH1 TYR 96 H 0.31 1.11 0.42 -0.55 8.29 9.57 3aazH1 TYR 96 HA 0.18 0.03 0.95 -0.75 4.56 4.97 3aazH1 TYR 96 HB2 0.13 -0.03 0.01 -0.04 3.06 3.13 3aazH1 TYR 96 HB3 0.19 0.02 -0.11 -0.04 2.98 3.03 3aazH1 TYR 96 HD2 0.26 0.05 -0.20 -0.04 7.15 7.23 3aazH1 TYR 96 HE2 0.13 0.10 -0.21 -0.04 6.85 6.83 3aazH1 CYS 97 H -0.12 0.08 0.15 -0.55 8.50 8.06 3aazH1 CYS 97 HA -1.01 0.31 0.77 -0.75 4.58 3.90 3aazH1 CYS 97 HB2 -0.95 0.03 0.00 -0.04 2.97 2.01 3aazH1 CYS 97 HB3 -0.38 -0.15 0.11 -0.04 2.97 2.51 3aazH1 ALA 98 H -0.37 0.60 0.24 -0.55 8.40 8.33 3aazH1 ALA 98 HA -0.27 0.23 1.01 -0.75 4.34 4.57 3aazH1 ALA 98 HB3 -1.24 0.00 -0.11 -0.04 1.41 0.01 3aazH1 ARG 99 H 0.11 0.59 0.23 -0.55 8.46 8.83 3aazH1 ARG 99 HA 0.09 0.19 0.72 -0.75 4.34 4.59 3aazH1 ARG 99 HB2 0.35 0.02 0.05 -0.04 1.90 2.27 3aazH1 ARG 99 HB3 0.21 -0.15 0.12 -0.04 1.80 1.93 3aazH1 ARG 99 HG2 -0.04 -0.00 -0.22 -0.04 1.67 1.36 3aazH1 ARG 99 HG3 0.11 0.09 -0.03 -0.04 1.67 1.79 3aazH1 ARG 99 HD2 -0.57 -0.01 -0.09 -0.04 3.22 2.51 3aazH1 ARG 99 HD3 0.02 0.03 -0.08 -0.04 3.22 3.15 3aazH1 ARG 100 H -0.17 0.63 0.18 -0.55 8.46 8.55 3aazH1 ARG 100 HA -0.53 0.11 0.75 -0.75 4.34 3.92 3aazH1 ARG 100 HB2 -1.19 -0.00 -0.07 -0.04 1.90 0.60 3aazH1 ARG 100 HB3 -0.33 -0.13 0.16 -0.04 1.80 1.46 3aazH1 ARG 100 HG2 -0.50 0.08 -0.27 -0.04 1.67 0.95 3aazH1 ARG 100 HG3 -0.77 -0.09 -0.38 -0.04 1.67 0.39 3aazH1 ARG 100 HD2 -0.85 -0.01 -0.12 -0.04 3.22 2.20 3aazH1 ARG 100 HD3 -0.41 -0.02 -0.10 -0.04 3.22 2.65 3aazH1 GLY 101 H -0.26 0.53 0.24 -0.55 8.43 8.38 3aazH1 GLY 101 HA2 -0.18 0.05 0.49 -0.51 4.01 3.85 3aazH1 GLY 101 HA3 -0.24 0.03 0.27 -0.51 4.01 3.56 3aazH1 PHE 102 H -0.14 0.15 0.22 -0.55 8.34 8.02 3aazH1 PHE 102 HA 0.02 0.40 1.06 -0.75 4.62 5.34 3aazH1 PHE 102 HB2 0.00 -0.12 0.08 -0.04 3.15 3.06 3aazH1 PHE 102 HB3 0.03 0.01 -0.06 -0.04 3.06 3.01 3aazH1 PHE 102 HD2 0.10 0.02 -0.13 -0.04 7.28 7.23 3aazH1 PHE 102 HE2 0.11 0.09 -0.05 -0.04 7.38 7.50 3aazH1 PHE 102 HZ 0.09 -0.05 -0.05 -0.04 7.32 7.28 3aazH1 TYR 103 H 0.29 0.57 0.29 -0.55 8.29 8.89 3aazH1 TYR 103 HA -0.01 0.13 0.89 -0.75 4.56 4.81 3aazH1 TYR 103 HB2 0.03 0.01 -0.06 -0.04 3.06 3.00 3aazH1 TYR 103 HB3 0.02 -0.04 -0.03 -0.04 2.98 2.88 3aazH1 TYR 103 HD2 -0.07 0.03 -0.23 -0.04 7.15 6.84 3aazH1 TYR 103 HE2 -0.28 0.02 -0.14 -0.04 6.85 6.41 3aazH1 GLY 104 H 0.05 0.15 0.10 -0.55 8.43 8.18 3aazH1 GLY 104 HA2 0.01 0.06 0.41 -0.51 4.01 3.98 3aazH1 GLY 104 HA3 0.03 0.12 0.76 -0.51 4.01 4.41 3aazH1 ARG 105 H -0.05 0.16 0.17 -0.55 8.46 8.19 3aazH1 ARG 105 HA -0.21 0.17 0.35 -0.75 4.34 3.90 3aazH1 ARG 105 HB2 -0.06 -0.01 0.13 -0.04 1.90 1.92 3aazH1 ARG 105 HB3 -0.05 0.02 0.04 -0.04 1.80 1.76 3aazH1 ARG 105 HG2 -0.11 0.04 0.14 -0.04 1.67 1.70 3aazH1 ARG 105 HG3 -0.07 0.00 0.04 -0.04 1.67 1.61 3aazH1 ARG 105 HD2 -0.04 -0.00 -0.15 -0.04 3.22 2.99 3aazH1 ARG 105 HD3 -0.04 0.03 -0.01 -0.04 3.22 3.16 3aazH1 LYS 106 H -0.04 0.01 -0.09 -0.55 8.42 7.75 3aazH1 LYS 106 HA 0.04 0.26 0.82 -0.75 4.32 4.69 3aazH1 LYS 106 HB2 0.03 -0.00 0.10 -0.04 1.87 1.96 3aazH1 LYS 106 HB3 0.04 0.07 0.14 -0.04 1.79 2.00 3aazH1 LYS 106 HG2 -0.01 -0.13 0.01 -0.04 1.46 1.30 3aazH1 LYS 106 HG3 0.01 0.04 0.02 -0.04 1.46 1.49 3aazH1 LYS 106 HD2 0.00 0.05 -0.02 -0.04 1.69 1.68 3aazH1 LYS 106 HD3 -0.01 0.04 -0.24 -0.04 1.68 1.42 3aazH1 LYS 106 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 3aazH1 LYS 106 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.96 3aazH1 TYR 107 H -0.30 0.30 -0.65 -0.55 8.29 7.09 3aazH1 TYR 107 HA 0.03 0.08 0.13 -0.75 4.56 4.05 3aazH1 TYR 107 HB2 -0.22 0.16 -0.21 -0.04 3.06 2.75 3aazH1 TYR 107 HB3 -0.65 -0.02 0.11 -0.04 2.98 2.38 3aazH1 TYR 107 HD2 -0.61 -0.03 -0.20 -0.04 7.15 6.26 3aazH1 TYR 107 HE2 -0.26 -0.05 -0.01 -0.04 6.85 6.49 3aazH1 GLU 108 H 0.09 -0.12 -0.34 -0.55 8.60 7.69 3aazH1 GLU 108 HA 0.15 0.13 0.07 -0.75 4.29 3.88 3aazH1 GLU 108 HB2 0.07 0.02 0.06 -0.04 2.09 2.20 3aazH1 GLU 108 HB3 0.07 0.02 0.02 -0.04 1.99 2.05 3aazH1 GLU 108 HG2 0.07 0.08 0.03 -0.04 2.34 2.49 3aazH1 GLU 108 HG3 0.05 0.01 -0.01 -0.04 2.34 2.34 3aazH1 VAL 109 H 0.22 0.33 -0.14 -0.55 8.24 8.10 3aazH1 VAL 109 HA 0.12 0.20 0.97 -0.75 4.13 4.67 3aazH1 VAL 109 HB 0.09 0.05 0.05 -0.04 2.12 2.27 3aazH1 VAL 109 HG13 0.07 -0.00 -0.19 -0.04 0.97 0.81 3aazH1 VAL 109 HG23 0.17 -0.00 -0.19 -0.04 0.95 0.88 3aazH1 ASN 110 H 0.03 0.25 0.20 -0.55 8.53 8.47 3aazH1 ASN 110 HA -0.17 0.31 0.77 -0.75 4.76 4.92 3aazH1 ASN 110 HB2 -0.69 0.03 0.02 -0.04 2.88 2.21 3aazH1 ASN 110 HB3 -1.09 0.02 -0.05 -0.04 2.79 1.63 3aazH1 ASN 110 HD21 0.02 -0.02 -0.05 -0.04 7.03 6.94 3aazH1 ASN 110 HD22 0.06 0.06 -0.14 -0.04 7.74 7.68 3aazH1 HIS 111 H -0.31 0.58 0.23 -0.55 8.41 8.36 3aazH1 HIS 111 HA -0.05 0.01 0.27 -0.75 4.63 4.12 3aazH1 HIS 111 HB2 0.04 0.01 0.13 -0.04 3.26 3.41 3aazH1 HIS 111 HB3 -0.02 0.14 0.13 -0.04 3.20 3.41 3aazH1 HIS 111 HD2 -0.12 -0.01 -0.34 -0.04 6.97 6.46 3aazH1 HIS 111 HE1 -0.15 -0.04 -0.12 -0.04 7.75 7.39 3aazH1 PHE 112 H 0.41 0.11 0.11 -0.55 8.34 8.41 3aazH1 PHE 112 HA 0.01 0.16 0.89 -0.75 4.62 4.92 3aazH1 PHE 112 HB2 0.18 -0.03 0.07 -0.04 3.15 3.33 3aazH1 PHE 112 HB3 0.14 0.10 -0.14 -0.04 3.06 3.12 3aazH1 PHE 112 HD2 -0.07 0.02 -0.31 -0.04 7.28 6.87 3aazH1 PHE 112 HE2 -0.07 0.01 -0.08 -0.04 7.38 7.20 3aazH1 PHE 112 HZ 0.10 -0.03 -0.12 -0.04 7.32 7.22 3aazH1 ASP 113 H 0.13 0.45 0.22 -0.55 8.40 8.66 3aazH1 ASP 113 HA 0.13 0.17 0.83 -0.75 4.63 5.01 3aazH1 ASP 113 HB2 -0.65 0.01 0.09 -0.04 2.71 2.12 3aazH1 ASP 113 HB3 -0.00 0.04 -0.05 -0.04 2.70 2.64 3aazH1 TYR 114 H 0.02 0.04 0.16 -0.55 8.29 7.96 3aazH1 TYR 114 HA 0.25 0.14 0.46 -0.75 4.56 4.65 3aazH1 TYR 114 HB2 0.13 -0.09 0.03 -0.04 3.06 3.10 3aazH1 TYR 114 HB3 0.13 0.12 0.05 -0.04 2.98 3.24 3aazH1 TYR 114 HD2 0.07 0.00 0.05 -0.04 7.15 7.24 3aazH1 TYR 114 HE2 0.04 0.00 0.02 -0.04 6.85 6.88 3aazH1 TRP 115 H 0.46 0.25 0.29 -0.55 7.97 8.43 3aazH1 TRP 115 HA 0.06 0.18 0.95 -0.75 4.62 5.06 3aazH1 TRP 115 HB2 -0.01 -0.01 0.11 -0.04 3.23 3.28 3aazH1 TRP 115 HB3 -0.02 0.07 0.07 -0.04 3.23 3.31 3aazH1 TRP 115 HD1 0.04 0.20 -0.45 -0.04 7.22 6.96 3aazH1 TRP 115 HE1 -0.01 -0.01 -0.19 -0.04 10.20 9.95 3aazH1 TRP 115 HE3 -0.45 0.05 -0.10 -0.04 7.59 7.04 3aazH1 TRP 115 HZ2 -0.19 -0.02 -0.11 -0.04 7.44 7.08 3aazH1 TRP 115 HZ3 -0.38 0.01 -0.14 -0.04 7.13 6.57 3aazH1 TRP 115 HH2 -0.14 -0.03 -0.12 -0.04 7.19 6.86 3aazH1 GLY 116 H 0.16 0.33 0.23 -0.55 8.43 8.60 3aazH1 GLY 116 HA2 0.12 0.23 0.82 -0.51 4.01 4.67 3aazH1 GLY 116 HA3 0.07 -0.11 0.30 -0.51 4.01 3.76 3aazH1 GLN 117 H 0.10 0.15 0.25 -0.55 8.47 8.43 3aazH1 GLN 117 HA 0.18 0.10 0.30 -0.75 4.36 4.19 3aazH1 GLN 117 HB2 0.08 0.01 0.16 -0.04 2.15 2.36 3aazH1 GLN 117 HB3 0.07 -0.01 0.19 -0.04 2.02 2.23 3aazH1 GLN 117 HG2 0.05 0.25 -0.09 -0.04 2.40 2.57 3aazH1 GLN 117 HG3 0.04 -0.03 0.07 -0.04 2.39 2.43 3aazH1 GLN 117 HE21 0.04 -0.28 0.18 -0.04 6.97 6.87 3aazH1 GLN 117 HE22 0.04 0.32 0.00 -0.04 7.69 8.01 3aazH1 GLY 118 H 0.14 -0.18 -0.21 -0.55 8.43 7.63 3aazH1 GLY 118 HA2 -0.15 0.07 0.31 -0.51 4.01 3.73 3aazH1 GLY 118 HA3 -0.31 0.15 0.46 -0.51 4.01 3.80 3aazH1 THR 119 H -0.04 0.52 0.30 -0.55 8.28 8.50 3aazH1 THR 119 HA -0.01 0.16 0.71 -0.75 4.39 4.50 3aazH1 THR 119 HB 0.06 -0.09 -0.21 -0.04 4.32 4.04 3aazH1 THR 119 HG23 0.07 0.03 -0.14 -0.04 1.22 1.14 3aazH1 THR 120 H -0.02 0.17 0.13 -0.55 8.28 8.01 3aazH1 THR 120 HA 0.02 0.15 0.78 -0.75 4.39 4.59 3aazH1 THR 120 HB -0.04 0.03 0.06 -0.04 4.32 4.34 3aazH1 THR 120 HG23 -0.03 -0.01 -0.25 -0.04 1.22 0.88 3aazH1 VAL 121 H 0.07 0.63 0.37 -0.55 8.24 8.77 3aazH1 VAL 121 HA -0.06 0.28 1.01 -0.75 4.13 4.61 3aazH1 VAL 121 HB -0.02 0.04 0.09 -0.04 2.12 2.20 3aazH1 VAL 121 HG13 -0.21 -0.03 -0.28 -0.04 0.97 0.41 3aazH1 VAL 121 HG23 -0.24 0.02 -0.31 -0.04 0.95 0.38 3aazH1 THR 122 H -0.04 0.70 0.23 -0.55 8.28 8.62 3aazH1 THR 122 HA 0.03 0.12 1.06 -0.75 4.39 4.84 3aazH1 THR 122 HB -0.06 0.09 0.18 -0.04 4.32 4.49 3aazH1 THR 122 HG23 0.06 -0.03 -0.22 -0.04 1.22 0.99 3aazH1 VAL 123 H 0.06 0.20 0.13 -0.55 8.24 8.07 3aazH1 VAL 123 HA 0.02 0.37 0.79 -0.75 4.13 4.56 3aazH1 VAL 123 HB 0.04 -0.10 -0.05 -0.04 2.12 1.97 3aazH1 VAL 123 HG13 0.01 -0.02 -0.61 -0.04 0.97 0.31 3aazH1 VAL 123 HG23 0.01 0.04 -0.29 -0.04 0.95 0.67 3aazH1 SER 124 H 0.07 0.72 0.25 -0.55 8.46 8.95 3aazH1 SER 124 HA 0.07 0.05 0.70 -0.75 4.49 4.56 3aazH1 SER 124 HB2 0.22 0.13 -0.17 -0.04 3.95 4.10 3aazH1 SER 124 HB3 0.33 0.05 -0.24 -0.04 3.93 4.02 3aazH1 SER 125 H 0.02 0.14 0.16 -0.55 8.46 8.23 3aazH1 SER 125 HA 0.02 0.16 0.67 -0.75 4.49 4.59 3aazH1 SER 125 HB2 -0.01 0.01 0.15 -0.04 3.95 4.06 3aazH1 SER 125 HB3 0.00 -0.01 0.12 -0.04 3.93 4.00 3aazH1 ALA 126 H 0.01 -0.01 -0.32 -0.55 8.40 7.54 3aazH1 ALA 126 HA -0.10 0.07 0.42 -0.75 4.34 3.98 3aazH1 ALA 126 HB3 -0.52 0.01 0.02 -0.04 1.41 0.88 3aazH1 SER 127 H -0.06 0.06 0.11 -0.55 8.46 8.02 3aazH1 SER 127 HA 0.07 0.08 0.50 -0.75 4.49 4.39 3aazH1 SER 127 HB2 0.02 -0.02 -0.02 -0.04 3.95 3.88 3aazH1 SER 127 HB3 0.05 0.11 0.05 -0.04 3.93 4.11 3aazH1 THR 128 H 0.13 0.08 0.10 -0.55 8.28 8.04 3aazH1 THR 128 HA 0.30 0.25 0.52 -0.75 4.39 4.71 3aazH1 THR 128 HB 0.10 -0.06 0.09 -0.04 4.32 4.40 3aazH1 THR 128 HG23 0.15 0.06 -0.29 -0.04 1.22 1.10 3aazH1 LYS 129 H 0.27 0.59 0.25 -0.55 8.42 8.97 3aazH1 LYS 129 HA 0.09 0.05 0.80 -0.75 4.32 4.51 3aazH1 LYS 129 HB2 0.10 -0.01 -0.30 -0.04 1.87 1.62 3aazH1 LYS 129 HB3 0.12 -0.02 0.00 -0.04 1.79 1.84 3aazH1 LYS 129 HG2 0.05 -0.05 0.10 -0.04 1.46 1.52 3aazH1 LYS 129 HG3 0.04 -0.09 -0.04 -0.04 1.46 1.34 3aazH1 LYS 129 HD2 0.05 -0.08 -0.03 -0.04 1.69 1.59 3aazH1 LYS 129 HD3 0.05 0.39 0.03 -0.04 1.68 2.11 3aazH1 LYS 129 HE2 0.03 -0.11 -0.01 -0.04 2.99 2.85 3aazH1 LYS 129 HE3 0.04 -0.07 0.02 -0.04 2.99 2.94 3aazH1 GLY 130 H 0.07 0.10 0.12 -0.55 8.43 8.17 3aazH1 GLY 130 HA2 0.01 0.03 0.57 -0.51 4.01 4.10 3aazH1 GLY 130 HA3 0.03 0.04 0.30 -0.51 4.01 3.87 3aazH1 PRO 131 HA 0.03 0.24 0.25 -0.51 4.44 4.46 3aazH1 PRO 131 HB2 -0.11 0.04 -0.16 -0.04 2.28 2.01 3aazH1 PRO 131 HB3 -0.20 -0.04 -0.10 -0.04 2.02 1.64 3aazH1 PRO 131 HG2 -0.12 0.01 -0.11 -0.04 2.03 1.77 3aazH1 PRO 131 HG3 -0.22 -0.02 -0.10 -0.04 2.03 1.65 3aazH1 PRO 131 HD2 -0.05 0.05 0.15 -0.04 3.68 3.79 3aazH1 PRO 131 HD3 -0.41 0.12 0.16 -0.04 3.65 3.48 3aazH1 SER 132 H -0.03 0.75 0.33 -0.55 8.46 8.96 3aazH1 SER 132 HA -0.21 0.11 0.76 -0.75 4.49 4.40 3aazH1 SER 132 HB2 -0.08 -0.00 0.09 -0.04 3.95 3.92 3aazH1 SER 132 HB3 -0.70 -0.03 -0.05 -0.04 3.93 3.11 3aazH1 VAL 133 H -0.43 0.20 0.08 -0.55 8.24 7.54 3aazH1 VAL 133 HA -0.33 0.35 1.11 -0.75 4.13 4.51 3aazH1 VAL 133 HB -0.18 -0.01 -0.02 -0.04 2.12 1.86 3aazH1 VAL 133 HG13 -0.12 0.00 -0.24 -0.04 0.97 0.57 3aazH1 VAL 133 HG23 -0.16 0.00 -0.33 -0.04 0.95 0.42 3aazH1 PHE 134 H -0.08 0.70 0.31 -0.55 8.34 8.72 3aazH1 PHE 134 HA 0.03 0.23 1.00 -0.75 4.62 5.13 3aazH1 PHE 134 HB2 0.04 -0.06 0.01 -0.04 3.15 3.10 3aazH1 PHE 134 HB3 0.03 0.07 0.07 -0.04 3.06 3.19 3aazH1 PHE 134 HD2 0.03 0.03 -0.08 -0.04 7.28 7.23 3aazH1 PHE 134 HE2 0.02 -0.01 -0.09 -0.04 7.38 7.26 3aazH1 PHE 134 HZ 0.02 0.00 -0.08 -0.04 7.32 7.22 3aazH1 PRO 135 HA 0.15 0.15 0.56 -0.51 4.44 4.79 3aazH1 PRO 135 HB2 0.11 -0.03 0.12 -0.04 2.28 2.43 3aazH1 PRO 135 HB3 0.11 0.04 0.13 -0.04 2.02 2.26 3aazH1 PRO 135 HG2 0.11 0.03 0.15 -0.04 2.03 2.28 3aazH1 PRO 135 HG3 0.11 0.12 0.11 -0.04 2.03 2.33 3aazH1 PRO 135 HD2 0.20 0.07 0.26 -0.04 3.68 4.16 3aazH1 PRO 135 HD3 0.21 0.19 0.32 -0.04 3.65 4.34 3aazH1 LEU 136 H 0.18 0.84 0.21 -0.55 8.37 9.05 3aazH1 LEU 136 HA 0.09 0.12 0.70 -0.75 4.35 4.51 3aazH1 LEU 136 HB2 0.14 -0.16 0.06 -0.04 1.64 1.65 3aazH1 LEU 136 HB3 0.08 0.05 -0.03 -0.04 1.64 1.70 3aazH1 LEU 136 HG 0.15 -0.03 -0.33 -0.04 1.64 1.38 3aazH1 LEU 136 HD13 0.14 -0.00 -0.21 -0.04 0.93 0.82 3aazH1 LEU 136 HD23 0.07 0.02 -0.05 -0.04 0.89 0.90 3aazH1 ALA 137 H 0.06 0.13 -0.07 -0.55 8.40 7.97 3aazH1 ALA 137 HA 0.06 0.10 0.26 -0.75 4.34 4.01 3aazH1 ALA 137 HB3 0.05 0.01 0.09 -0.04 1.41 1.52 3aazH1 PRO 138 HA -0.01 0.21 0.67 -0.51 4.44 4.79 3aazH1 PRO 138 HB2 0.00 -0.00 -0.03 -0.04 2.28 2.21 3aazH1 PRO 138 HB3 -0.04 0.08 0.01 -0.04 2.02 2.04 3aazH1 PRO 138 HG2 0.04 -0.06 -0.04 -0.04 2.03 1.93 3aazH1 PRO 138 HG3 0.02 0.08 0.00 -0.04 2.03 2.09 3aazH1 PRO 138 HD2 0.05 0.07 0.09 -0.04 3.68 3.85 3aazH1 PRO 138 HD3 -0.00 0.15 0.17 -0.04 3.65 3.92 3aazH1 SER 139 H 0.00 0.25 0.23 -0.55 8.46 8.40 3aazH1 SER 139 HA 0.01 0.17 0.28 -0.75 4.49 4.19 3aazH1 SER 139 HB2 0.01 -0.05 0.18 -0.04 3.95 4.06 3aazH1 SER 139 HB3 0.01 0.16 -0.08 -0.04 3.93 3.98 3aazH1 SER 140 H 0.01 0.19 0.11 -0.55 8.46 8.22 3aazH1 SER 140 HA 0.00 0.15 0.53 -0.75 4.49 4.42 3aazH1 SER 140 HB2 0.00 0.03 0.13 -0.04 3.95 4.07 3aazH1 SER 140 HB3 0.00 -0.01 0.01 -0.04 3.93 3.89 3aazH1 LYS 141 H 0.00 0.06 -0.17 -0.55 8.42 7.76 3aazH1 LYS 141 HA -0.00 0.13 0.51 -0.75 4.32 4.21 3aazH1 LYS 141 HB2 0.00 -0.01 0.02 -0.04 1.87 1.84 3aazH1 LYS 141 HB3 0.00 0.05 0.10 -0.04 1.79 1.90 3aazH1 LYS 141 HG2 0.00 -0.06 0.02 -0.04 1.46 1.38 3aazH1 LYS 141 HG3 0.00 0.02 0.02 -0.04 1.46 1.46 3aazH1 LYS 141 HD2 -0.00 0.05 0.05 -0.04 1.69 1.75 3aazH1 LYS 141 HD3 0.00 -0.02 -0.08 -0.04 1.68 1.54 3aazH1 LYS 141 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 3aazH1 LYS 141 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 3aazH1 SER 142 H -0.00 0.24 -0.65 -0.55 8.46 7.51 3aazH1 SER 142 HA -0.00 0.19 0.83 -0.75 4.49 4.75 3aazH1 SER 142 HB2 -0.01 0.03 0.20 -0.04 3.95 4.13 3aazH1 SER 142 HB3 0.00 -0.06 -0.04 -0.04 3.93 3.79 3aazH1 THR 143 H -0.00 0.36 -0.16 -0.55 8.28 7.92 3aazH1 THR 143 HA -0.01 0.20 0.96 -0.75 4.39 4.78 3aazH1 THR 143 HB -0.00 0.05 0.09 -0.04 4.32 4.41 3aazH1 THR 143 HG23 -0.01 -0.02 -0.21 -0.04 1.22 0.94 3aazH1 SER 144 H -0.01 0.57 0.10 -0.55 8.46 8.57 3aazH1 SER 144 HA -0.00 0.04 0.53 -0.75 4.49 4.31 3aazH1 SER 144 HB2 -0.00 0.01 -0.05 -0.04 3.95 3.87 3aazH1 SER 144 HB3 -0.00 -0.06 -0.03 -0.04 3.93 3.80 3aazH1 GLY 145 H -0.00 0.16 0.10 -0.55 8.43 8.14 3aazH1 GLY 145 HA2 -0.00 0.05 0.35 -0.51 4.01 3.90 3aazH1 GLY 145 HA3 -0.00 0.03 0.63 -0.51 4.01 4.16 3aazH1 GLY 146 H -0.00 0.15 0.23 -0.55 8.43 8.26 3aazH1 GLY 146 HA2 -0.00 0.09 0.49 -0.51 4.01 4.08 3aazH1 GLY 146 HA3 -0.00 0.01 0.36 -0.51 4.01 3.87 3aazH1 THR 147 H -0.01 0.41 -0.23 -0.55 8.28 7.91 3aazH1 THR 147 HA -0.02 0.17 0.91 -0.75 4.39 4.70 3aazH1 THR 147 HB -0.02 0.06 -0.08 -0.04 4.32 4.23 3aazH1 THR 147 HG23 -0.02 -0.03 -0.23 -0.04 1.22 0.90 3aazH1 ALA 148 H -0.04 0.95 0.35 -0.55 8.40 9.12 3aazH1 ALA 148 HA -0.03 0.17 1.10 -0.75 4.34 4.82 3aazH1 ALA 148 HB3 -0.04 0.02 -0.01 -0.04 1.41 1.33 3aazH1 ALA 149 H -0.04 0.75 0.40 -0.55 8.40 8.95 3aazH1 ALA 149 HA -0.12 0.41 1.21 -0.75 4.34 5.08 3aazH1 ALA 149 HB3 -0.02 -0.04 0.04 -0.04 1.41 1.35 3aazH1 LEU 150 H -0.25 0.54 0.36 -0.55 8.37 8.47 3aazH1 LEU 150 HA -0.05 0.19 0.39 -0.75 4.35 4.13 3aazH1 LEU 150 HB2 -0.06 0.08 0.17 -0.04 1.64 1.79 3aazH1 LEU 150 HB3 -0.13 -0.00 0.05 -0.04 1.64 1.53 3aazH1 LEU 150 HG -0.54 -0.01 0.05 -0.04 1.64 1.09 3aazH1 LEU 150 HD13 -0.29 -0.01 -0.16 -0.04 0.93 0.42 3aazH1 LEU 150 HD23 -0.64 0.00 -0.11 -0.04 0.89 0.10 3aazH1 GLY 151 H 0.09 0.61 0.31 -0.55 8.43 8.89 3aazH1 GLY 151 HA2 0.25 0.06 0.41 -0.51 4.01 4.23 3aazH1 GLY 151 HA3 0.25 0.10 0.63 -0.51 4.01 4.48 3aazH1 CYS 152 H 0.55 0.65 0.37 -0.55 8.50 9.51 3aazH1 CYS 152 HA 0.18 0.20 0.82 -0.75 4.58 5.03 3aazH1 CYS 152 HB2 -0.09 -0.06 0.06 -0.04 2.97 2.83 3aazH1 CYS 152 HB3 -0.03 0.04 -0.13 -0.04 2.97 2.81 3aazH1 LEU 153 H 0.16 0.79 0.23 -0.55 8.37 9.01 3aazH1 LEU 153 HA 0.15 0.15 1.03 -0.75 4.35 4.93 3aazH1 LEU 153 HB2 0.16 -0.02 -0.01 -0.04 1.64 1.73 3aazH1 LEU 153 HB3 0.27 0.01 0.10 -0.04 1.64 1.97 3aazH1 LEU 153 HG 0.24 0.00 -0.30 -0.04 1.64 1.53 3aazH1 LEU 153 HD13 0.12 0.02 -0.12 -0.04 0.93 0.91 3aazH1 LEU 153 HD23 0.20 -0.01 -0.09 -0.04 0.89 0.95 3aazH1 VAL 154 H 0.13 0.92 0.38 -0.55 8.24 9.12 3aazH1 VAL 154 HA -0.02 0.28 0.98 -0.75 4.13 4.62 3aazH1 VAL 154 HB 0.08 -0.02 0.05 -0.04 2.12 2.19 3aazH1 VAL 154 HG13 -0.10 -0.01 -0.23 -0.04 0.97 0.60 3aazH1 VAL 154 HG23 -0.06 -0.00 -0.25 -0.04 0.95 0.60 3aazH1 LYS 155 H 0.04 0.68 0.35 -0.55 8.42 8.93 3aazH1 LYS 155 HA 0.17 0.15 0.96 -0.75 4.32 4.84 3aazH1 LYS 155 HB2 0.21 -0.03 -0.31 -0.04 1.87 1.69 3aazH1 LYS 155 HB3 0.23 0.06 -0.03 -0.04 1.79 2.01 3aazH1 LYS 155 HG2 0.22 0.00 -0.14 -0.04 1.46 1.49 3aazH1 LYS 155 HG3 0.12 -0.03 0.02 -0.04 1.46 1.53 3aazH1 LYS 155 HD2 0.13 -0.02 -0.08 -0.04 1.69 1.68 3aazH1 LYS 155 HD3 0.23 0.01 -0.10 -0.04 1.68 1.77 3aazH1 LYS 155 HE2 0.05 -0.02 -0.05 -0.04 2.99 2.93 3aazH1 LYS 155 HE3 0.06 0.01 -0.06 -0.04 2.99 2.96 3aazH1 ASP 156 H 0.06 0.39 0.23 -0.55 8.40 8.54 3aazH1 ASP 156 HA 0.03 -0.05 0.28 -0.75 4.63 4.13 3aazH1 ASP 156 HB2 0.08 0.11 -0.34 -0.04 2.71 2.52 3aazH1 ASP 156 HB3 0.05 0.04 0.12 -0.04 2.70 2.88 3aazH1 TYR 157 H -0.01 0.21 -0.03 -0.55 8.29 7.90 3aazH1 TYR 157 HA -0.05 0.43 0.75 -0.75 4.56 4.93 3aazH1 TYR 157 HB2 -0.66 0.11 -0.00 -0.04 3.06 2.46 3aazH1 TYR 157 HB3 -0.23 -0.07 -0.22 -0.04 2.98 2.42 3aazH1 TYR 157 HD2 -0.03 0.12 -0.43 -0.04 7.15 6.78 3aazH1 TYR 157 HE2 -0.03 -0.01 -0.31 -0.04 6.85 6.46 3aazH1 PHE 158 H 0.20 0.68 0.25 -0.55 8.34 8.92 3aazH1 PHE 158 HA 0.26 -0.09 0.41 -0.75 4.62 4.45 3aazH1 PHE 158 HB2 0.03 0.05 -0.10 -0.04 3.15 3.08 3aazH1 PHE 158 HB3 0.08 0.09 0.06 -0.04 3.06 3.24 3aazH1 PHE 158 HD2 0.02 0.07 -0.16 -0.04 7.28 7.17 3aazH1 PHE 158 HE2 0.03 0.01 -0.11 -0.04 7.38 7.26 3aazH1 PHE 158 HZ 0.06 -0.07 -0.07 -0.04 7.32 7.19 3aazH1 PRO 159 HA -0.94 0.03 0.29 -0.51 4.44 3.31 3aazH1 PRO 159 HB2 -0.35 0.02 0.07 -0.04 2.28 1.99 3aazH1 PRO 159 HB3 -0.89 -0.00 0.03 -0.04 2.02 1.12 3aazH1 PRO 159 HG2 -0.13 0.31 -0.13 -0.04 2.03 2.04 3aazH1 PRO 159 HG3 -0.13 0.00 -0.08 -0.04 2.03 1.79 3aazH1 PRO 159 HD2 0.04 0.04 0.20 -0.04 3.68 3.92 3aazH1 PRO 159 HD3 0.05 0.07 0.17 -0.04 3.65 3.90 3aazH1 GLU 160 H -0.32 0.06 0.02 -0.55 8.60 7.82 3aazH1 GLU 160 HA 0.03 -0.01 0.48 -0.75 4.29 4.04 3aazH1 GLU 160 HB2 -0.53 -0.03 0.07 -0.04 2.09 1.56 3aazH1 GLU 160 HB3 -0.16 0.05 -0.07 -0.04 1.99 1.76 3aazH1 GLU 160 HG2 -0.13 0.03 -0.02 -0.04 2.34 2.18 3aazH1 GLU 160 HG3 -0.09 -0.03 0.10 -0.04 2.34 2.28 3aazH1 PRO 161 HA -0.01 -0.04 0.37 -0.51 4.44 4.26 3aazH1 PRO 161 HB2 -0.04 0.15 -0.05 -0.04 2.28 2.30 3aazH1 PRO 161 HB3 -0.04 0.00 0.05 -0.04 2.02 2.00 3aazH1 PRO 161 HG2 -0.06 -0.02 -0.01 -0.04 2.03 1.89 3aazH1 PRO 161 HG3 -0.04 0.01 0.04 -0.04 2.03 2.00 3aazH1 PRO 161 HD2 -0.10 0.05 0.39 -0.04 3.68 3.97 3aazH1 PRO 161 HD3 -0.07 0.13 0.08 -0.04 3.65 3.76 3aazH1 VAL 162 H -0.04 0.13 0.16 -0.55 8.24 7.93 3aazH1 VAL 162 HA -0.11 0.25 0.85 -0.75 4.13 4.37 3aazH1 VAL 162 HB -0.95 0.00 -0.06 -0.04 2.12 1.07 3aazH1 VAL 162 HG13 -0.16 -0.02 -0.15 -0.04 0.97 0.60 3aazH1 VAL 162 HG23 -0.30 0.02 -0.09 -0.04 0.95 0.53 3aazH1 THR 163 H -0.10 0.82 0.36 -0.55 8.28 8.82 3aazH1 THR 163 HA -0.05 0.14 0.84 -0.75 4.39 4.56 3aazH1 THR 163 HB -0.06 0.08 0.17 -0.04 4.32 4.47 3aazH1 THR 163 HG23 -0.06 -0.04 -0.18 -0.04 1.22 0.90 3aazH1 VAL 164 H -0.05 0.23 0.10 -0.55 8.24 7.96 3aazH1 VAL 164 HA -0.17 0.54 1.02 -0.75 4.13 4.76 3aazH1 VAL 164 HB -0.05 -0.04 0.07 -0.04 2.12 2.06 3aazH1 VAL 164 HG13 -0.38 -0.02 -0.18 -0.04 0.97 0.35 3aazH1 VAL 164 HG23 -0.08 0.00 -0.26 -0.04 0.95 0.57 3aazH1 SER 165 H -0.19 0.38 0.24 -0.55 8.46 8.35 3aazH1 SER 165 HA 0.01 0.22 0.70 -0.75 4.49 4.67 3aazH1 SER 165 HB2 0.03 -0.15 0.19 -0.04 3.95 3.98 3aazH1 SER 165 HB3 -0.02 0.09 -0.04 -0.04 3.93 3.92 3aazH1 TRP 166 H 0.21 0.11 0.10 -0.55 7.97 7.83 3aazH1 TRP 166 HA 0.03 0.33 1.14 -0.75 4.62 5.37 3aazH1 TRP 166 HB2 0.02 -0.04 -0.04 -0.04 3.23 3.13 3aazH1 TRP 166 HB3 0.07 0.11 0.00 -0.04 3.23 3.37 3aazH1 TRP 166 HD1 -0.01 -0.08 -0.26 -0.04 7.22 6.83 3aazH1 TRP 166 HE1 -0.00 -0.04 -0.33 -0.04 10.20 9.79 3aazH1 TRP 166 HE3 0.09 0.04 -0.24 -0.04 7.59 7.44 3aazH1 TRP 166 HZ2 0.03 0.19 -0.14 -0.04 7.44 7.48 3aazH1 TRP 166 HZ3 0.06 0.02 -0.40 -0.04 7.13 6.77 3aazH1 TRP 166 HH2 0.02 -0.04 -0.52 -0.04 7.19 6.62 3aazH1 ASN 167 H 0.23 0.56 0.22 -0.55 8.53 9.00 3aazH1 ASN 167 HA 0.10 -0.05 0.30 -0.75 4.76 4.36 3aazH1 ASN 167 HB2 0.10 0.12 0.15 -0.04 2.88 3.22 3aazH1 ASN 167 HB3 0.07 0.01 0.11 -0.04 2.79 2.93 3aazH1 ASN 167 HD21 0.10 0.21 0.19 -0.04 7.03 7.50 3aazH1 ASN 167 HD22 0.03 -0.04 0.04 -0.04 7.74 7.73 3aazH1 SER 168 H 0.01 0.03 -0.20 -0.55 8.46 7.76 3aazH1 SER 168 HA -0.01 -0.06 0.15 -0.75 4.49 3.82 3aazH1 SER 168 HB2 0.01 0.18 0.03 -0.04 3.95 4.13 3aazH1 SER 168 HB3 0.00 0.01 0.15 -0.04 3.93 4.05 3aazH1 GLY 169 H 0.04 -0.12 -0.59 -0.55 8.43 7.22 3aazH1 GLY 169 HA2 0.04 -0.22 0.34 -0.51 4.01 3.67 3aazH1 GLY 169 HA3 0.02 0.11 0.17 -0.51 4.01 3.80 3aazH1 ALA 170 H 0.06 0.03 0.15 -0.55 8.40 8.09 3aazH1 ALA 170 HA 0.04 -0.06 0.37 -0.75 4.34 3.93 3aazH1 ALA 170 HB3 0.02 0.08 -0.03 -0.04 1.41 1.44 3aazH1 LEU 171 H 0.10 0.20 -0.41 -0.55 8.37 7.71 3aazH1 LEU 171 HA 0.05 0.15 0.79 -0.75 4.35 4.58 3aazH1 LEU 171 HB2 0.14 0.01 -0.03 -0.04 1.64 1.72 3aazH1 LEU 171 HB3 0.09 -0.04 0.12 -0.04 1.64 1.76 3aazH1 LEU 171 HG 0.07 0.29 0.02 -0.04 1.64 1.98 3aazH1 LEU 171 HD13 0.03 -0.04 0.03 -0.04 0.93 0.91 3aazH1 LEU 171 HD23 0.04 0.03 -0.17 -0.04 0.89 0.74 3aazH1 THR 172 H 0.03 0.19 -0.48 -0.55 8.28 7.47 3aazH1 THR 172 HA 0.02 0.18 0.31 -0.75 4.39 4.15 3aazH1 THR 172 HB 0.06 -0.02 0.00 -0.04 4.32 4.32 3aazH1 THR 172 HG23 0.02 -0.04 0.04 -0.04 1.22 1.20 3aazH1 SER 173 H -0.02 0.11 0.09 -0.55 8.46 8.09 3aazH1 SER 173 HA -0.05 0.04 0.44 -0.75 4.49 4.16 3aazH1 SER 173 HB2 -0.04 0.13 0.11 -0.04 3.95 4.11 3aazH1 SER 173 HB3 -0.04 0.02 0.08 -0.04 3.93 3.95 3aazH1 GLY 174 H -0.11 0.58 0.42 -0.55 8.43 8.78 3aazH1 GLY 174 HA2 -0.17 0.13 0.54 -0.51 4.01 4.01 3aazH1 GLY 174 HA3 -0.13 0.05 0.45 -0.51 4.01 3.87 3aazH1 VAL 175 H -0.20 0.03 -0.63 -0.55 8.24 6.90 3aazH1 VAL 175 HA -0.24 0.28 0.68 -0.75 4.13 4.10 3aazH1 VAL 175 HB -0.06 -0.08 0.00 -0.04 2.12 1.94 3aazH1 VAL 175 HG13 0.17 -0.00 -0.20 -0.04 0.97 0.89 3aazH1 VAL 175 HG23 -0.15 0.01 -0.06 -0.04 0.95 0.72 3aazH1 HIS 176 H -0.07 0.64 0.30 -0.55 8.41 8.73 3aazH1 HIS 176 HA -0.17 0.16 0.85 -0.75 4.63 4.72 3aazH1 HIS 176 HB2 -0.28 -0.04 0.09 -0.04 3.26 2.99 3aazH1 HIS 176 HB3 -0.65 0.00 -0.04 -0.04 3.20 2.46 3aazH1 HIS 176 HD2 -0.06 0.00 -0.13 -0.04 6.97 6.75 3aazH1 HIS 176 HE1 -0.05 -0.03 -0.05 -0.04 7.75 7.57 3aazH1 THR 177 H -0.06 0.22 0.07 -0.55 8.28 7.96 3aazH1 THR 177 HA 0.06 0.16 1.19 -0.75 4.39 5.05 3aazH1 THR 177 HB 0.02 -0.02 0.16 -0.04 4.32 4.45 3aazH1 THR 177 HG23 0.07 0.03 -0.13 -0.04 1.22 1.15 3aazH1 PHE 178 H 0.20 0.49 0.24 -0.55 8.34 8.72 3aazH1 PHE 178 HA 0.07 0.07 0.52 -0.75 4.62 4.52 3aazH1 PHE 178 HB2 0.08 -0.09 0.17 -0.04 3.15 3.27 3aazH1 PHE 178 HB3 0.06 0.09 0.08 -0.04 3.06 3.24 3aazH1 PHE 178 HD2 0.05 0.10 0.03 -0.04 7.28 7.42 3aazH1 PHE 178 HE2 0.01 -0.02 -0.06 -0.04 7.38 7.27 3aazH1 PHE 178 HZ -0.03 -0.01 -0.06 -0.04 7.32 7.18 3aazH1 PRO 179 HA 0.10 -0.01 0.48 -0.51 4.44 4.50 3aazH1 PRO 179 HB2 0.11 0.06 0.04 -0.04 2.28 2.44 3aazH1 PRO 179 HB3 0.08 0.01 0.14 -0.04 2.02 2.21 3aazH1 PRO 179 HG2 0.10 0.02 0.10 -0.04 2.03 2.21 3aazH1 PRO 179 HG3 0.08 0.04 0.13 -0.04 2.03 2.25 3aazH1 PRO 179 HD2 0.25 0.07 0.19 -0.04 3.68 4.14 3aazH1 PRO 179 HD3 0.17 0.11 0.26 -0.04 3.65 4.15 3aazH1 ALA 180 H 0.09 0.02 0.18 -0.55 8.40 8.14 3aazH1 ALA 180 HA 0.17 0.21 0.61 -0.75 4.34 4.57 3aazH1 ALA 180 HB3 0.10 -0.03 -0.00 -0.04 1.41 1.44 3aazH1 VAL 181 H 0.15 0.65 0.39 -0.55 8.24 8.88 3aazH1 VAL 181 HA 0.16 0.14 0.59 -0.75 4.13 4.26 3aazH1 VAL 181 HB 0.08 0.03 0.17 -0.04 2.12 2.35 3aazH1 VAL 181 HG13 0.07 0.03 -0.14 -0.04 0.97 0.89 3aazH1 VAL 181 HG23 0.03 0.00 -0.10 -0.04 0.95 0.83 3aazH1 LEU 182 H 0.05 0.18 0.09 -0.55 8.37 8.14 3aazH1 LEU 182 HA -0.38 0.12 0.54 -0.75 4.35 3.87 3aazH1 LEU 182 HB2 -0.37 -0.02 -0.02 -0.04 1.64 1.19 3aazH1 LEU 182 HB3 -0.10 -0.01 0.11 -0.04 1.64 1.60 3aazH1 LEU 182 HG -0.22 0.11 -0.21 -0.04 1.64 1.28 3aazH1 LEU 182 HD13 -0.66 0.02 -0.33 -0.04 0.93 -0.08 3aazH1 LEU 182 HD23 -0.09 -0.00 -0.05 -0.04 0.89 0.71 3aazH1 GLN 183 H -0.14 0.76 0.34 -0.55 8.47 8.89 3aazH1 GLN 183 HA -0.04 0.12 0.51 -0.75 4.36 4.20 3aazH1 GLN 183 HB2 -0.06 -0.15 0.10 -0.04 2.15 2.01 3aazH1 GLN 183 HB3 -0.03 -0.07 0.14 -0.04 2.02 2.02 3aazH1 GLN 183 HG2 -0.04 0.23 0.07 -0.04 2.40 2.61 3aazH1 GLN 183 HG3 -0.01 -0.04 -0.04 -0.04 2.39 2.26 3aazH1 GLN 183 HE21 0.01 0.02 -0.03 -0.04 6.97 6.93 3aazH1 GLN 183 HE22 0.00 -0.04 0.00 -0.04 7.69 7.62 3aazH1 SER 184 H -0.03 0.17 0.16 -0.55 8.46 8.21 3aazH1 SER 184 HA -0.04 0.13 0.36 -0.75 4.49 4.18 3aazH1 SER 184 HB2 -0.03 0.04 0.10 -0.04 3.95 4.02 3aazH1 SER 184 HB3 -0.02 0.03 0.13 -0.04 3.93 4.02 3aazH1 SER 185 H -0.05 -0.04 -0.47 -0.55 8.46 7.36 3aazH1 SER 185 HA -0.05 0.11 0.24 -0.75 4.49 4.04 3aazH1 SER 185 HB2 -0.04 0.07 0.04 -0.04 3.95 3.98 3aazH1 SER 185 HB3 -0.03 -0.03 0.03 -0.04 3.93 3.86 3aazH1 GLY 186 H -0.10 0.54 -0.41 -0.55 8.43 7.91 3aazH1 GLY 186 HA2 -0.15 0.03 0.22 -0.51 4.01 3.60 3aazH1 GLY 186 HA3 -0.16 0.12 0.65 -0.51 4.01 4.10 3aazH1 LEU 187 H -0.12 -0.07 -0.08 -0.55 8.37 7.55 3aazH1 LEU 187 HA -0.05 0.32 0.81 -0.75 4.35 4.67 3aazH1 LEU 187 HB2 -0.05 -0.15 -0.04 -0.04 1.64 1.36 3aazH1 LEU 187 HB3 -0.03 -0.01 -0.07 -0.04 1.64 1.49 3aazH1 LEU 187 HG -0.08 0.01 -0.49 -0.04 1.64 1.04 3aazH1 LEU 187 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.77 3aazH1 LEU 187 HD23 0.01 0.05 -0.29 -0.04 0.89 0.62 3aazH1 TYR 188 H -0.16 0.83 0.27 -0.55 8.29 8.68 3aazH1 TYR 188 HA -0.15 0.19 0.81 -0.75 4.56 4.66 3aazH1 TYR 188 HB2 -1.42 0.04 -0.08 -0.04 3.06 1.57 3aazH1 TYR 188 HB3 -0.55 -0.01 -0.12 -0.04 2.98 2.26 3aazH1 TYR 188 HD2 -0.13 0.06 -0.31 -0.04 7.15 6.73 3aazH1 TYR 188 HE2 -0.11 -0.00 -0.08 -0.04 6.85 6.61 3aazH1 SER 189 H 0.09 0.63 0.41 -0.55 8.46 9.04 3aazH1 SER 189 HA 0.16 0.32 0.91 -0.75 4.49 5.13 3aazH1 SER 189 HB2 0.06 -0.08 -0.08 -0.04 3.95 3.81 3aazH1 SER 189 HB3 0.06 -0.01 0.06 -0.04 3.93 4.00 3aazH1 LEU 190 H 0.20 0.72 0.39 -0.55 8.37 9.14 3aazH1 LEU 190 HA 0.15 0.07 0.48 -0.75 4.35 4.29 3aazH1 LEU 190 HB2 0.20 0.22 0.02 -0.04 1.64 2.05 3aazH1 LEU 190 HB3 0.20 -0.07 -0.20 -0.04 1.64 1.53 3aazH1 LEU 190 HG 0.16 0.03 -0.29 -0.04 1.64 1.50 3aazH1 LEU 190 HD13 0.14 0.05 -0.11 -0.04 0.93 0.98 3aazH1 LEU 190 HD23 0.23 -0.04 -0.08 -0.04 0.89 0.96 3aazH1 SER 191 H 0.23 0.23 0.22 -0.55 8.46 8.60 3aazH1 SER 191 HA 0.19 0.28 1.15 -0.75 4.49 5.35 3aazH1 SER 191 HB2 0.22 -0.03 0.05 -0.04 3.95 4.15 3aazH1 SER 191 HB3 0.21 0.06 -0.01 -0.04 3.93 4.16 3aazH1 SER 192 H 0.25 0.74 0.38 -0.55 8.46 9.28 3aazH1 SER 192 HA 0.26 0.25 0.96 -0.75 4.49 5.20 3aazH1 SER 192 HB2 0.14 0.00 -0.01 -0.04 3.95 4.05 3aazH1 SER 192 HB3 0.23 -0.06 0.09 -0.04 3.93 4.15 3aazH1 VAL 193 H 0.21 0.56 0.29 -0.55 8.24 8.75 3aazH1 VAL 193 HA 0.08 0.23 0.90 -0.75 4.13 4.58 3aazH1 VAL 193 HB 0.32 0.06 0.02 -0.04 2.12 2.47 3aazH1 VAL 193 HG13 0.12 -0.02 -0.15 -0.04 0.97 0.88 3aazH1 VAL 193 HG23 0.19 -0.01 -0.26 -0.04 0.95 0.83 3aazH1 VAL 194 H -0.25 0.60 0.37 -0.55 8.24 8.41 3aazH1 VAL 194 HA -0.31 0.15 0.77 -0.75 4.13 3.98 3aazH1 VAL 194 HB -1.20 -0.06 -0.26 -0.04 2.12 0.56 3aazH1 VAL 194 HG13 -0.98 0.06 -0.04 -0.04 0.97 -0.03 3aazH1 VAL 194 HG23 -0.45 0.01 -0.10 -0.04 0.95 0.37 3aazH1 THR 195 H -0.19 0.30 0.17 -0.55 8.28 8.01 3aazH1 THR 195 HA -0.13 0.41 0.99 -0.75 4.39 4.90 3aazH1 THR 195 HB -0.06 0.05 0.18 -0.04 4.32 4.45 3aazH1 THR 195 HG23 -0.04 -0.04 -0.15 -0.04 1.22 0.95 3aazH1 VAL 196 H -0.11 0.62 0.34 -0.55 8.24 8.54 3aazH1 VAL 196 HA -0.06 0.10 0.79 -0.75 4.13 4.20 3aazH1 VAL 196 HB 0.01 0.00 0.01 -0.04 2.12 2.10 3aazH1 VAL 196 HG13 -0.31 -0.02 -0.32 -0.04 0.97 0.28 3aazH1 VAL 196 HG23 -0.25 0.07 -0.14 -0.04 0.95 0.58 3aazH1 PRO 197 HA -0.01 0.14 0.67 -0.51 4.44 4.73 3aazH1 PRO 197 HB2 0.02 -0.05 0.08 -0.04 2.28 2.30 3aazH1 PRO 197 HB3 0.01 -0.01 0.15 -0.04 2.02 2.13 3aazH1 PRO 197 HG2 0.02 0.03 0.09 -0.04 2.03 2.12 3aazH1 PRO 197 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 3aazH1 PRO 197 HD2 0.03 0.11 0.21 -0.04 3.68 3.99 3aazH1 PRO 197 HD3 -0.01 0.13 0.16 -0.04 3.65 3.89 3aazH1 SER 198 H -0.01 0.72 0.46 -0.55 8.46 9.09 3aazH1 SER 198 HA 0.00 0.27 0.79 -0.75 4.49 4.79 3aazH1 SER 198 HB2 -0.00 -0.01 -0.04 -0.04 3.95 3.86 3aazH1 SER 198 HB3 -0.01 -0.06 -0.27 -0.04 3.93 3.54 3aazH1 SER 199 H 0.01 0.04 0.04 -0.55 8.46 8.00 3aazH1 SER 199 HA 0.01 0.07 0.42 -0.75 4.49 4.24 3aazH1 SER 199 HB2 0.01 0.00 0.07 -0.04 3.95 3.99 3aazH1 SER 199 HB3 0.01 -0.02 0.12 -0.04 3.93 4.00 3aazH1 SER 200 H 0.02 0.02 -0.42 -0.55 8.46 7.53 3aazH1 SER 200 HA 0.03 0.10 0.66 -0.75 4.49 4.53 3aazH1 SER 200 HB2 0.02 -0.02 0.03 -0.04 3.95 3.95 3aazH1 SER 200 HB3 0.03 -0.01 -0.03 -0.04 3.93 3.88 3aazH1 LEU 201 H 0.06 -0.41 0.22 -0.55 8.37 7.68 3aazH1 LEU 201 HA 0.20 0.07 0.33 -0.75 4.35 4.21 3aazH1 LEU 201 HB2 0.05 -0.02 -0.40 -0.04 1.64 1.24 3aazH1 LEU 201 HB3 0.07 -0.04 0.17 -0.04 1.64 1.81 3aazH1 LEU 201 HG 0.03 0.45 0.23 -0.04 1.64 2.31 3aazH1 LEU 201 HD13 0.01 -0.04 -0.05 -0.04 0.93 0.81 3aazH1 LEU 201 HD23 0.02 -0.04 -0.00 -0.04 0.89 0.83 3aazH1 GLY 202 H 0.03 -0.12 0.14 -0.55 8.43 7.94 3aazH1 GLY 202 HA2 0.02 0.29 0.39 -0.51 4.01 4.19 3aazH1 GLY 202 HA3 0.01 -0.02 0.36 -0.51 4.01 3.85 3aazH1 THR 203 H -0.00 0.14 0.10 -0.55 8.28 7.97 3aazH1 THR 203 HA -0.01 0.23 0.74 -0.75 4.39 4.60 3aazH1 THR 203 HB -0.01 0.04 0.15 -0.04 4.32 4.47 3aazH1 THR 203 HG23 -0.01 -0.00 0.09 -0.04 1.22 1.26 3aazH1 GLN 204 H -0.03 0.34 -0.80 -0.55 8.47 7.44 3aazH1 GLN 204 HA -0.15 0.17 0.83 -0.75 4.36 4.46 3aazH1 GLN 204 HB2 -0.02 -0.35 0.04 -0.04 2.15 1.78 3aazH1 GLN 204 HB3 -0.20 0.14 -0.05 -0.04 2.02 1.87 3aazH1 GLN 204 HG2 -0.02 0.05 -0.06 -0.04 2.40 2.33 3aazH1 GLN 204 HG3 -0.06 0.18 -0.08 -0.04 2.39 2.39 3aazH1 GLN 204 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.85 3aazH1 GLN 204 HE22 -0.02 0.13 -0.09 -0.04 7.69 7.67 3aazH1 THR 205 H -0.36 0.19 0.12 -0.55 8.28 7.68 3aazH1 THR 205 HA -0.12 0.16 0.27 -0.75 4.39 3.96 3aazH1 THR 205 HB -0.12 -0.00 0.06 -0.04 4.32 4.22 3aazH1 THR 205 HG23 -0.02 -0.02 -0.25 -0.04 1.22 0.89 3aazH1 TYR 206 H 0.11 0.26 0.15 -0.55 8.29 8.26 3aazH1 TYR 206 HA 0.16 0.12 0.97 -0.75 4.56 5.05 3aazH1 TYR 206 HB2 0.11 0.13 0.16 -0.04 3.06 3.42 3aazH1 TYR 206 HB3 0.18 -0.00 -0.03 -0.04 2.98 3.09 3aazH1 TYR 206 HD2 0.02 0.03 -0.05 -0.04 7.15 7.11 3aazH1 TYR 206 HE2 -0.03 -0.00 -0.12 -0.04 6.85 6.65 3aazH1 ILE 207 H 0.27 0.13 0.14 -0.55 8.25 8.25 3aazH1 ILE 207 HA 0.15 0.36 1.05 -0.75 4.18 4.98 3aazH1 ILE 207 HB 0.05 -0.17 -0.01 -0.04 1.89 1.72 3aazH1 ILE 207 HG12 0.04 0.05 -0.11 -0.04 1.49 1.42 3aazH1 ILE 207 HG13 0.09 -0.04 -0.33 -0.04 1.21 0.88 3aazH1 ILE 207 HG23 -0.01 0.04 -0.17 -0.04 0.93 0.75 3aazH1 ILE 207 HD13 0.06 0.00 -0.05 -0.04 0.88 0.85 3aazH1 CYS 208 H -0.15 0.66 0.28 -0.55 8.50 8.75 3aazH1 CYS 208 HA -1.03 0.23 1.13 -0.75 4.58 4.15 3aazH1 CYS 208 HB2 -1.27 0.02 0.01 -0.04 2.97 1.69 3aazH1 CYS 208 HB3 -1.93 0.01 -0.06 -0.04 2.97 0.95 3aazH1 ASN 209 H -0.47 0.66 0.26 -0.55 8.53 8.43 3aazH1 ASN 209 HA -0.16 0.17 0.90 -0.75 4.76 4.91 3aazH1 ASN 209 HB2 -0.15 -0.12 0.06 -0.04 2.88 2.64 3aazH1 ASN 209 HB3 -0.10 0.07 -0.07 -0.04 2.79 2.64 3aazH1 ASN 209 HD21 -0.05 -0.02 -0.14 -0.04 7.03 6.79 3aazH1 ASN 209 HD22 -0.08 0.10 -0.06 -0.04 7.74 7.66 3aazH1 VAL 210 H -0.14 0.39 0.22 -0.55 8.24 8.16 3aazH1 VAL 210 HA -0.15 0.43 1.09 -0.75 4.13 4.75 3aazH1 VAL 210 HB -0.12 -0.06 0.09 -0.04 2.12 1.98 3aazH1 VAL 210 HG13 -0.16 -0.00 -0.19 -0.04 0.97 0.58 3aazH1 VAL 210 HG23 -0.18 0.02 -0.19 -0.04 0.95 0.56 3aazH1 ASN 211 H -0.10 0.62 0.32 -0.55 8.53 8.82 3aazH1 ASN 211 HA -0.05 0.29 0.94 -0.75 4.76 5.19 3aazH1 ASN 211 HB2 -0.06 -0.03 -0.15 -0.04 2.88 2.60 3aazH1 ASN 211 HB3 -0.06 -0.06 0.12 -0.04 2.79 2.75 3aazH1 ASN 211 HD21 -0.04 0.02 -0.07 -0.04 7.03 6.90 3aazH1 ASN 211 HD22 -0.04 -0.03 -0.07 -0.04 7.74 7.56 3aazH1 HIS 212 H 0.02 0.65 0.16 -0.55 8.41 8.70 3aazH1 HIS 212 HA -0.13 0.24 0.84 -0.75 4.63 4.82 3aazH1 HIS 212 HB2 -0.21 -0.01 0.05 -0.04 3.26 3.05 3aazH1 HIS 212 HB3 -0.08 -0.03 0.22 -0.04 3.20 3.26 3aazH1 HIS 212 HD2 -0.19 0.08 -0.11 -0.04 6.97 6.70 3aazH1 HIS 212 HE1 0.10 0.19 -0.12 -0.04 7.75 7.87 3aazH1 LYS 213 H -0.16 0.23 -0.02 -0.55 8.42 7.91 3aazH1 LYS 213 HA -0.10 0.00 0.37 -0.75 4.32 3.85 3aazH1 LYS 213 HB2 -0.12 0.08 0.13 -0.04 1.87 1.92 3aazH1 LYS 213 HB3 -0.09 0.02 0.04 -0.04 1.79 1.72 3aazH1 LYS 213 HG2 -0.06 -0.01 0.01 -0.04 1.46 1.36 3aazH1 LYS 213 HG3 -0.07 -0.05 -0.04 -0.04 1.46 1.26 3aazH1 LYS 213 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.57 3aazH1 LYS 213 HD3 -0.05 0.04 0.01 -0.04 1.68 1.63 3aazH1 LYS 213 HE2 -0.03 0.03 0.02 -0.04 2.99 2.96 3aazH1 LYS 213 HE3 -0.05 0.01 0.01 -0.04 2.99 2.93 3aazH1 PRO 214 HA -0.13 0.02 0.40 -0.51 4.44 4.22 3aazH1 PRO 214 HB2 -0.25 0.09 -0.00 -0.04 2.28 2.08 3aazH1 PRO 214 HB3 -0.11 -0.02 0.09 -0.04 2.02 1.94 3aazH1 PRO 214 HG2 -0.40 0.27 -0.14 -0.04 2.03 1.71 3aazH1 PRO 214 HG3 -0.21 0.03 0.03 -0.04 2.03 1.84 3aazH1 PRO 214 HD2 -0.95 0.05 -0.13 -0.04 3.68 2.61 3aazH1 PRO 214 HD3 -0.30 0.05 0.12 -0.04 3.65 3.48 3aazH1 SER 215 H -0.13 0.21 -0.32 -0.55 8.46 7.67 3aazH1 SER 215 HA 0.06 0.15 0.61 -0.75 4.49 4.56 3aazH1 SER 215 HB2 0.13 -0.04 0.01 -0.04 3.95 4.01 3aazH1 SER 215 HB3 0.29 0.02 -0.24 -0.04 3.93 3.96 3aazH1 ASN 216 H -0.04 0.46 -0.42 -0.55 8.53 7.99 3aazH1 ASN 216 HA -0.02 -0.02 0.30 -0.75 4.76 4.26 3aazH1 ASN 216 HB2 -0.02 0.04 0.02 -0.04 2.88 2.89 3aazH1 ASN 216 HB3 -0.00 0.07 0.14 -0.04 2.79 2.95 3aazH1 ASN 216 HD21 -0.01 -0.05 0.01 -0.04 7.03 6.94 3aazH1 ASN 216 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 3aazH1 THR 217 H 0.03 0.38 -0.04 -0.55 8.28 8.10 3aazH1 THR 217 HA 0.00 0.20 0.90 -0.75 4.39 4.74 3aazH1 THR 217 HB 0.03 -0.11 0.05 -0.04 4.32 4.26 3aazH1 THR 217 HG23 -0.02 0.02 -0.13 -0.04 1.22 1.05 3aazH1 LYS 218 H -0.02 0.26 0.14 -0.55 8.42 8.25 3aazH1 LYS 218 HA -0.04 0.35 0.88 -0.75 4.32 4.75 3aazH1 LYS 218 HB2 -0.03 -0.02 0.09 -0.04 1.87 1.87 3aazH1 LYS 218 HB3 -0.04 -0.01 0.03 -0.04 1.79 1.73 3aazH1 LYS 218 HG2 -0.03 -0.01 -0.06 -0.04 1.46 1.32 3aazH1 LYS 218 HG3 -0.03 -0.05 -0.40 -0.04 1.46 0.94 3aazH1 LYS 218 HD2 -0.02 0.02 -0.10 -0.04 1.69 1.55 3aazH1 LYS 218 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.61 3aazH1 LYS 218 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.86 3aazH1 LYS 218 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.89 3aazH1 VAL 219 H -0.07 0.51 0.17 -0.55 8.24 8.30 3aazH1 VAL 219 HA -0.05 0.14 0.91 -0.75 4.13 4.37 3aazH1 VAL 219 HB -0.10 -0.05 0.00 -0.04 2.12 1.94 3aazH1 VAL 219 HG13 -0.09 -0.01 -0.14 -0.04 0.97 0.69 3aazH1 VAL 219 HG23 -0.06 0.01 -0.21 -0.04 0.95 0.65 3aazH1 ASP 220 H -0.05 0.16 0.13 -0.55 8.40 8.10 3aazH1 ASP 220 HA -0.08 0.21 0.92 -0.75 4.63 4.93 3aazH1 ASP 220 HB2 -0.03 0.01 0.11 -0.04 2.71 2.76 3aazH1 ASP 220 HB3 -0.03 -0.02 0.01 -0.04 2.70 2.62 3aazH1 LYS 221 H -0.07 0.34 0.20 -0.55 8.42 8.34 3aazH1 LYS 221 HA -0.01 0.11 0.82 -0.75 4.32 4.49 3aazH1 LYS 221 HB2 -0.06 0.07 -0.26 -0.04 1.87 1.58 3aazH1 LYS 221 HB3 -0.08 -0.06 0.01 -0.04 1.79 1.63 3aazH1 LYS 221 HG2 0.02 -0.07 -0.27 -0.04 1.46 1.10 3aazH1 LYS 221 HG3 0.04 0.17 -0.30 -0.04 1.46 1.33 3aazH1 LYS 221 HD2 -0.02 0.07 -0.00 -0.04 1.69 1.69 3aazH1 LYS 221 HD3 0.05 -0.03 0.01 -0.04 1.68 1.67 3aazH1 LYS 221 HE2 0.02 -0.08 0.16 -0.04 2.99 3.05 3aazH1 LYS 221 HE3 0.03 -0.02 0.10 -0.04 2.99 3.06 3aazH1 LYS 222 H 0.03 0.15 0.14 -0.55 8.42 8.19 3aazH1 LYS 222 HA 0.10 0.16 0.84 -0.75 4.32 4.67 3aazH1 LYS 222 HB2 0.05 -0.06 0.07 -0.04 1.87 1.88 3aazH1 LYS 222 HB3 0.05 0.01 0.08 -0.04 1.79 1.89 3aazH1 LYS 222 HG2 0.09 0.09 -0.17 -0.04 1.46 1.42 3aazH1 LYS 222 HG3 0.09 -0.03 -0.01 -0.04 1.46 1.46 3aazH1 LYS 222 HD2 0.03 -0.04 -0.05 -0.04 1.69 1.59 3aazH1 LYS 222 HD3 0.04 0.00 -0.05 -0.04 1.68 1.63 3aazH1 LYS 222 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.91 3aazH1 LYS 222 HE3 0.05 0.07 -0.08 -0.04 2.99 2.99 3aazH1 VAL 223 H 0.20 0.65 0.38 -0.55 8.24 8.92 3aazH1 VAL 223 HA 0.13 0.12 0.97 -0.75 4.13 4.59 3aazH1 VAL 223 HB 0.28 -0.02 0.09 -0.04 2.12 2.43 3aazH1 VAL 223 HG13 0.15 0.02 -0.04 -0.04 0.97 1.05 3aazH1 VAL 223 HG23 0.26 0.02 -0.20 -0.04 0.95 1.00 3aazH1 GLU 224 H 0.09 0.27 0.25 -0.55 8.60 8.67 3aazH1 GLU 224 HA 0.10 0.15 0.75 -0.75 4.29 4.53 3aazH1 GLU 224 HB2 0.07 -0.09 -0.15 -0.04 2.09 1.88 3aazH1 GLU 224 HB3 0.06 0.08 0.02 -0.04 1.99 2.11 3aazH1 GLU 224 HG2 0.07 0.06 0.09 -0.04 2.34 2.52 3aazH1 GLU 224 HG3 0.10 0.14 -0.00 -0.04 2.34 2.54 3aazH1 PRO 225 HA 0.04 0.17 0.54 -0.51 4.44 4.67 3aazH1 PRO 225 HB2 0.03 -0.20 0.29 -0.04 2.28 2.35 3aazH1 PRO 225 HB3 0.03 0.31 0.15 -0.04 2.02 2.47 3aazH1 PRO 225 HG2 0.04 0.07 0.12 -0.04 2.03 2.21 3aazH1 PRO 225 HG3 0.05 0.07 0.12 -0.04 2.03 2.23 3aazH1 PRO 225 HD2 0.04 0.10 0.05 -0.04 3.68 3.83 3aazH1 PRO 225 HD3 0.06 0.10 0.25 -0.04 3.65 4.02 3aazH1 LYS 226 H 0.02 0.12 0.15 -0.55 8.42 8.16 3aazH1 LYS 226 HA 0.02 0.25 0.75 -0.75 4.32 4.59 3aazH1 LYS 226 HB2 0.02 0.03 0.02 -0.04 1.87 1.89 3aazH1 LYS 226 HB3 0.02 -0.06 0.07 -0.04 1.79 1.77 3aazH1 LYS 226 HG2 0.01 -0.06 0.09 -0.04 1.46 1.46 3aazH1 LYS 226 HG3 0.02 0.02 0.18 -0.04 1.46 1.63 3aazH1 LYS 226 HD2 0.02 0.13 -0.00 -0.04 1.69 1.80 3aazH1 LYS 226 HD3 0.02 -0.00 -0.15 -0.04 1.68 1.50 3aazH1 LYS 226 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 3aazH1 LYS 226 HE3 0.01 -0.06 0.03 -0.04 2.99 2.94 3aazH1 SER 227 H 0.02 -0.21 0.21 -0.55 8.46 7.93 3aazH1 SER 227 HA 0.01 0.13 0.20 -0.75 4.49 4.07 3aazH1 SER 227 HB2 0.01 0.03 -0.01 -0.04 3.95 3.94 3aazH1 SER 227 HB3 0.01 0.04 -0.04 -0.04 3.93 3.90 3aazH1 CYS 228 H 0.01 -0.22 0.17 -0.55 8.50 7.91 3aazH1 CYS 228 HA 0.01 -0.05 0.41 -0.75 4.58 4.19 3aazH1 CYS 228 HB2 0.01 0.22 0.40 -0.04 2.97 3.56 3aazH1 CYS 228 HB3 0.01 -0.01 0.10 -0.04 2.97 3.03 3aazH1 GLY 229 H 0.01 0.06 0.02 -0.55 8.43 7.97 3aazH1 GLY 229 HA2 0.01 0.05 0.17 -0.51 4.01 3.73 3aazH1 GLY 229 HA3 0.01 0.23 0.50 -0.51 4.01 4.24