============================================================================= 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. TRP 7 1.040 -5.945 -14.939 23.867 -99.200 -91.000 TRP6 7 1.020 -7.260 -13.614 25.328 -99.200 -91.000 PHE 16 1.000 -17.011 -8.873 27.831 -99.200 -91.000 TYR 48 0.840 -8.927 -10.375 12.256 -99.200 -91.000 TYR 76 0.840 -5.174 -23.932 16.755 -99.200 -91.000 PHE 94 1.000 -36.338 -20.709 44.731 -99.200 -91.000 PHE 106 1.000 -26.707 -24.007 39.275 -99.200 -91.000 HIS 109 0.900 -24.822 -18.952 32.860 -99.200 -91.000 PHE 111 1.000 -23.042 -29.207 37.161 -99.200 -91.000 PHE 137 1.000 -25.113 -6.794 37.974 -99.200 -91.000 PHE 143 1.000 -30.839 -7.693 40.911 -99.200 -91.000 PHE 146 1.000 -29.575 -10.937 37.331 -99.200 -91.000 TYR 149 0.840 -26.764 -14.022 34.917 -99.200 -91.000 PHE 170 1.000 0.918 -26.146 39.963 -99.200 -91.000 PHE 182 1.000 -19.996 -5.418 28.414 -99.200 -91.000 PHE 187 1.000 -17.952 -6.286 18.815 -99.200 -91.000 TYR 193 0.840 -37.569 -18.977 29.268 -99.200 -91.000 PHE 194 1.000 -35.766 -11.575 29.250 -99.200 -91.000 TYR 201 0.840 -43.272 -14.548 43.094 -99.200 -91.000 PHE 247 1.000 -27.135 -3.414 40.142 -99.200 -91.000 HIS 251 0.900 -23.968 -8.814 48.194 -99.200 -91.000 TRP 262 1.040 -28.108 -9.685 63.195 -99.200 -91.000 TRP6 262 1.020 -29.427 -10.882 64.747 -99.200 -91.000 PHE 271 1.000 -18.957 -26.597 73.719 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m1aC1 SER 2 HA 0.01 -0.07 0.20 -0.75 4.49 3.87 3m1aC1 SER 2 HB2 0.01 0.03 -0.01 -0.04 3.95 3.94 3m1aC1 SER 2 HB3 0.01 -0.05 0.03 -0.04 3.93 3.89 3m1aC1 GLU 3 H 0.02 0.19 0.11 -0.55 8.60 8.37 3m1aC1 GLU 3 HA 0.02 0.15 0.87 -0.75 4.29 4.57 3m1aC1 SER 4 H 0.02 0.13 0.10 -0.55 8.46 8.16 3m1aC1 SER 4 HA 0.03 0.05 0.65 -0.75 4.49 4.47 3m1aC1 SER 4 HB2 0.02 -0.03 0.11 -0.04 3.95 4.02 3m1aC1 SER 4 HB3 0.03 0.02 -0.02 -0.04 3.93 3.91 3m1aC1 ALA 5 H 0.05 0.10 0.15 -0.55 8.40 8.15 3m1aC1 ALA 5 HA 0.05 0.07 0.53 -0.75 4.34 4.23 3m1aC1 ALA 5 HB3 0.05 0.01 0.11 -0.04 1.41 1.54 3m1aC1 LYS 6 H 0.09 0.11 0.12 -0.55 8.42 8.18 3m1aC1 LYS 6 HA 0.08 0.08 0.49 -0.75 4.32 4.22 3m1aC1 LYS 6 HB2 0.28 -0.03 0.04 -0.04 1.87 2.12 3m1aC1 LYS 6 HB3 0.17 -0.03 -0.05 -0.04 1.79 1.84 3m1aC1 LYS 6 HG2 0.09 0.02 0.04 -0.04 1.46 1.58 3m1aC1 LYS 6 HG3 0.13 0.02 -0.02 -0.04 1.46 1.54 3m1aC1 LYS 6 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 3m1aC1 LYS 6 HD3 0.04 0.03 -0.07 -0.04 1.68 1.65 3m1aC1 LYS 6 HE2 0.04 0.00 -0.04 -0.04 2.99 2.95 3m1aC1 LYS 6 HE3 0.01 0.03 -0.05 -0.04 2.99 2.95 3m1aC1 VAL 7 H 0.04 0.09 0.16 -0.55 8.24 7.99 3m1aC1 VAL 7 HA 0.08 0.30 0.91 -0.75 4.13 4.67 3m1aC1 VAL 7 HB -0.01 -0.17 0.09 -0.04 2.12 1.99 3m1aC1 VAL 7 HG13 -0.16 0.02 -0.09 -0.04 0.97 0.70 3m1aC1 VAL 7 HG23 0.09 0.07 -0.03 -0.04 0.95 1.03 3m1aC1 TRP 8 H 0.23 0.93 0.41 -0.55 7.97 8.99 3m1aC1 TRP 8 HA -0.08 0.19 0.96 -0.75 4.62 4.93 3m1aC1 TRP 8 HB2 -0.10 0.08 0.11 -0.04 3.23 3.28 3m1aC1 TRP 8 HB3 -0.10 -0.08 -0.08 -0.04 3.23 2.93 3m1aC1 TRP 8 HD1 -0.06 0.06 -0.44 -0.04 7.22 6.73 3m1aC1 TRP 8 HE1 -0.05 0.03 -0.15 -0.04 10.20 10.00 3m1aC1 TRP 8 HE3 -0.10 -0.05 -0.19 -0.04 7.59 7.21 3m1aC1 TRP 8 HZ2 -0.05 0.05 -0.12 -0.04 7.44 7.29 3m1aC1 TRP 8 HZ3 -0.11 -0.07 -0.16 -0.04 7.13 6.75 3m1aC1 TRP 8 HH2 -0.06 -0.02 -0.16 -0.04 7.19 6.91 3m1aC1 LEU 9 H -0.05 0.80 0.39 -0.55 8.37 8.97 3m1aC1 LEU 9 HA -0.02 0.26 1.05 -0.75 4.35 4.88 3m1aC1 LEU 9 HB2 -0.07 0.06 0.01 -0.04 1.64 1.59 3m1aC1 LEU 9 HB3 -0.06 -0.02 0.23 -0.04 1.64 1.74 3m1aC1 LEU 9 HG -0.03 -0.11 -0.23 -0.04 1.64 1.23 3m1aC1 LEU 9 HD13 -0.04 0.06 -0.07 -0.04 0.93 0.84 3m1aC1 LEU 9 HD23 -0.04 -0.00 -0.09 -0.04 0.89 0.72 3m1aC1 VAL 10 H 0.02 0.74 0.26 -0.55 8.24 8.71 3m1aC1 VAL 10 HA 0.02 0.23 1.12 -0.75 4.13 4.74 3m1aC1 VAL 10 HB 0.01 -0.05 0.14 -0.04 2.12 2.17 3m1aC1 VAL 10 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.77 3m1aC1 VAL 10 HG23 0.15 0.01 -0.22 -0.04 0.95 0.84 3m1aC1 THR 11 H -0.01 0.59 0.34 -0.55 8.28 8.65 3m1aC1 THR 11 HA 0.00 0.06 0.78 -0.75 4.39 4.47 3m1aC1 THR 11 HB 0.00 -0.06 0.12 -0.04 4.32 4.34 3m1aC1 THR 11 HG23 -0.01 0.07 -0.01 -0.04 1.22 1.24 3m1aC1 GLY 12 H 0.01 0.15 0.15 -0.55 8.43 8.19 3m1aC1 GLY 12 HA2 0.02 -0.06 0.47 -0.51 4.01 3.93 3m1aC1 GLY 12 HA3 0.02 0.02 0.45 -0.51 4.01 4.00 3m1aC1 ALA 13 H 0.01 0.47 0.03 -0.55 8.40 8.36 3m1aC1 ALA 13 HA -0.02 0.07 0.29 -0.75 4.34 3.94 3m1aC1 ALA 13 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 3m1aC1 SER 14 H 0.03 -0.02 -0.32 -0.55 8.46 7.60 3m1aC1 SER 14 HA 0.04 0.16 0.28 -0.75 4.49 4.22 3m1aC1 SER 14 HB2 0.04 0.24 -0.11 -0.04 3.95 4.09 3m1aC1 SER 14 HB3 0.03 -0.09 -0.14 -0.04 3.93 3.69 3m1aC1 SER 15 H 0.05 0.10 -0.19 -0.55 8.46 7.88 3m1aC1 SER 15 HA 0.12 0.46 0.93 -0.75 4.49 5.24 3m1aC1 SER 15 HB2 0.10 -0.01 -0.09 -0.04 3.95 3.91 3m1aC1 SER 15 HB3 0.07 -0.01 -0.21 -0.04 3.93 3.74 3m1aC1 GLY 16 H 0.18 0.57 -0.27 -0.55 8.43 8.37 3m1aC1 GLY 16 HA2 0.19 0.22 0.23 -0.51 4.01 4.13 3m1aC1 GLY 16 HA3 0.15 -0.08 0.19 -0.51 4.01 3.76 3m1aC1 PHE 17 H 0.27 0.16 0.16 -0.55 8.34 8.38 3m1aC1 PHE 17 HA -0.23 -0.00 0.34 -0.75 4.62 3.97 3m1aC1 PHE 17 HB2 0.22 -0.01 0.13 -0.04 3.15 3.44 3m1aC1 PHE 17 HB3 0.08 0.08 0.10 -0.04 3.06 3.28 3m1aC1 PHE 17 HD2 -0.12 0.01 0.01 -0.04 7.28 7.13 3m1aC1 PHE 17 HE2 -0.05 0.02 -0.14 -0.04 7.38 7.17 3m1aC1 PHE 17 HZ 0.06 0.06 -0.21 -0.04 7.32 7.19 3m1aC1 GLY 18 H 0.05 0.19 -0.05 -0.55 8.43 8.07 3m1aC1 GLY 18 HA2 -0.20 0.02 0.41 -0.51 4.01 3.72 3m1aC1 GLY 18 HA3 -0.06 0.26 0.26 -0.51 4.01 3.96 3m1aC1 ARG 19 H -0.05 0.37 -0.58 -0.55 8.46 7.64 3m1aC1 ARG 19 HA -0.06 0.16 0.39 -0.75 4.34 4.08 3m1aC1 ARG 19 HB2 0.06 0.01 -0.53 -0.04 1.90 1.39 3m1aC1 ARG 19 HB3 0.04 0.04 -0.25 -0.04 1.80 1.59 3m1aC1 ARG 19 HG2 0.27 0.07 -0.08 -0.04 1.67 1.89 3m1aC1 ARG 19 HG3 0.34 -0.10 -0.23 -0.04 1.67 1.64 3m1aC1 ARG 19 HD2 0.05 -0.08 0.04 -0.04 3.22 3.19 3m1aC1 ARG 19 HD3 0.08 0.13 0.02 -0.04 3.22 3.40 3m1aC1 ALA 20 H -0.48 0.42 -0.24 -0.55 8.40 7.56 3m1aC1 ALA 20 HA -0.84 0.03 0.49 -0.75 4.34 3.27 3m1aC1 ALA 20 HB3 -0.67 0.01 -0.07 -0.04 1.41 0.64 3m1aC1 ILE 21 H -0.34 0.43 -0.24 -0.55 8.25 7.56 3m1aC1 ILE 21 HA -0.28 0.04 0.43 -0.75 4.18 3.62 3m1aC1 ILE 21 HB -0.27 0.08 0.14 -0.04 1.89 1.80 3m1aC1 ILE 21 HG12 -0.39 -0.01 -0.04 -0.04 1.49 1.02 3m1aC1 ILE 21 HG13 -0.77 0.03 -0.02 -0.04 1.21 0.40 3m1aC1 ILE 21 HG23 -0.02 0.00 -0.18 -0.04 0.93 0.70 3m1aC1 ILE 21 HD13 -0.78 -0.02 -0.15 -0.04 0.88 -0.11 3m1aC1 ALA 22 H -0.19 0.64 -0.02 -0.55 8.40 8.28 3m1aC1 ALA 22 HA -0.20 0.04 0.42 -0.75 4.34 3.83 3m1aC1 ALA 22 HB3 -0.09 0.01 0.04 -0.04 1.41 1.34 3m1aC1 GLU 23 H -0.16 0.56 -0.26 -0.55 8.60 8.19 3m1aC1 GLU 23 HA -0.14 0.03 0.43 -0.75 4.29 3.86 3m1aC1 GLU 23 HB2 0.08 0.06 0.08 -0.04 2.09 2.27 3m1aC1 GLU 23 HB3 -0.10 0.03 0.13 -0.04 1.99 2.01 3m1aC1 GLU 23 HG2 0.20 -0.09 -0.09 -0.04 2.34 2.32 3m1aC1 GLU 23 HG3 0.02 0.00 -0.31 -0.04 2.34 2.01 3m1aC1 ALA 24 H -0.23 0.49 -0.26 -0.55 8.40 7.86 3m1aC1 ALA 24 HA -0.16 -0.02 0.36 -0.75 4.34 3.77 3m1aC1 ALA 24 HB3 -0.23 0.03 0.04 -0.04 1.41 1.21 3m1aC1 ALA 25 H -0.47 0.42 -0.33 -0.55 8.40 7.47 3m1aC1 ALA 25 HA -0.67 0.04 0.37 -0.75 4.34 3.33 3m1aC1 ALA 25 HB3 -1.05 0.02 -0.01 -0.04 1.41 0.33 3m1aC1 VAL 26 H -0.39 0.48 -0.10 -0.55 8.24 7.67 3m1aC1 VAL 26 HA -0.33 0.26 0.33 -0.75 4.13 3.64 3m1aC1 VAL 26 HB -1.13 -0.03 -0.02 -0.04 2.12 0.90 3m1aC1 VAL 26 HG13 -0.26 0.03 -0.07 -0.04 0.97 0.62 3m1aC1 VAL 26 HG23 -0.73 0.05 0.06 -0.04 0.95 0.29 3m1aC1 ALA 27 H -0.31 0.54 -0.20 -0.55 8.40 7.89 3m1aC1 ALA 27 HA -0.05 0.06 0.46 -0.75 4.34 4.06 3m1aC1 ALA 27 HB3 -0.03 -0.02 0.05 -0.04 1.41 1.37 3m1aC1 ALA 28 H -0.20 0.31 -0.49 -0.55 8.40 7.46 3m1aC1 ALA 28 HA -0.06 0.08 0.73 -0.75 4.34 4.33 3m1aC1 ALA 28 HB3 -0.13 -0.01 0.11 -0.04 1.41 1.34 3m1aC1 GLY 29 H -0.12 0.35 -0.44 -0.55 8.43 7.67 3m1aC1 GLY 29 HA2 -0.03 0.01 0.28 -0.51 4.01 3.76 3m1aC1 GLY 29 HA3 -0.03 0.08 0.68 -0.51 4.01 4.24 3m1aC1 ASP 30 H -0.17 0.40 -0.06 -0.55 8.40 8.02 3m1aC1 ASP 30 HA -0.00 0.02 0.45 -0.75 4.63 4.34 3m1aC1 ASP 30 HB2 -0.39 -0.07 -0.16 -0.04 2.71 2.05 3m1aC1 ASP 30 HB3 -0.07 0.11 -0.04 -0.04 2.70 2.65 3m1aC1 THR 31 H 0.06 0.53 0.20 -0.55 8.28 8.52 3m1aC1 THR 31 HA 0.01 0.25 0.92 -0.75 4.39 4.81 3m1aC1 THR 31 HB 0.07 -0.03 0.12 -0.04 4.32 4.44 3m1aC1 THR 31 HG23 0.13 -0.00 -0.06 -0.04 1.22 1.24 3m1aC1 VAL 32 H -0.03 0.80 0.33 -0.55 8.24 8.79 3m1aC1 VAL 32 HA 0.01 0.22 1.06 -0.75 4.13 4.67 3m1aC1 VAL 32 HB -0.09 0.00 0.08 -0.04 2.12 2.07 3m1aC1 VAL 32 HG13 -0.05 -0.05 -0.21 -0.04 0.97 0.62 3m1aC1 VAL 32 HG23 -0.20 0.04 -0.29 -0.04 0.95 0.46 3m1aC1 ILE 33 H -0.08 0.79 0.36 -0.55 8.25 8.77 3m1aC1 ILE 33 HA -0.04 0.21 0.97 -0.75 4.18 4.57 3m1aC1 ILE 33 HB -0.12 -0.05 0.24 -0.04 1.89 1.91 3m1aC1 ILE 33 HG12 -0.31 -0.03 -0.04 -0.04 1.49 1.06 3m1aC1 ILE 33 HG13 -0.32 0.06 -0.08 -0.04 1.21 0.83 3m1aC1 ILE 33 HG23 -0.02 -0.03 -0.18 -0.04 0.93 0.67 3m1aC1 ILE 33 HD13 -0.82 0.02 -0.11 -0.04 0.88 -0.08 3m1aC1 GLY 34 H -0.00 0.64 0.25 -0.55 8.43 8.77 3m1aC1 GLY 34 HA2 -0.00 0.21 1.00 -0.51 4.01 4.71 3m1aC1 GLY 34 HA3 0.00 -0.02 0.33 -0.51 4.01 3.81 3m1aC1 THR 35 H 0.00 0.61 0.39 -0.55 8.28 8.73 3m1aC1 THR 35 HA 0.01 0.40 1.19 -0.75 4.39 5.24 3m1aC1 THR 35 HB 0.01 0.04 0.05 -0.04 4.32 4.38 3m1aC1 THR 35 HG23 0.00 0.04 -0.26 -0.04 1.22 0.96 3m1aC1 ALA 36 H 0.01 0.56 0.32 -0.55 8.40 8.76 3m1aC1 ALA 36 HA 0.02 -0.01 0.63 -0.75 4.34 4.23 3m1aC1 ALA 36 HB3 0.02 0.04 -0.10 -0.04 1.41 1.33 3m1aC1 ARG 37 H 0.02 0.14 0.19 -0.55 8.46 8.25 3m1aC1 ARG 37 HA 0.01 0.07 0.28 -0.75 4.34 3.94 3m1aC1 ARG 37 HB2 0.01 -0.00 0.17 -0.04 1.90 2.04 3m1aC1 ARG 37 HB3 0.01 0.05 0.04 -0.04 1.80 1.86 3m1aC1 ARG 37 HG2 0.01 -0.04 0.08 -0.04 1.67 1.67 3m1aC1 ARG 37 HG3 0.01 -0.02 0.16 -0.04 1.67 1.78 3m1aC1 ARG 37 HD2 0.01 0.05 0.06 -0.04 3.22 3.30 3m1aC1 ARG 37 HD3 0.00 0.03 0.04 -0.04 3.22 3.25 3m1aC1 ARG 38 H 0.02 0.08 -0.17 -0.55 8.46 7.84 3m1aC1 ARG 38 HA 0.01 0.24 0.87 -0.75 4.34 4.71 3m1aC1 ARG 38 HB2 0.02 -0.03 0.07 -0.04 1.90 1.92 3m1aC1 ARG 38 HB3 0.02 0.00 0.00 -0.04 1.80 1.78 3m1aC1 ARG 38 HG2 0.01 0.11 -0.08 -0.04 1.67 1.67 3m1aC1 ARG 38 HG3 0.01 -0.12 -0.28 -0.04 1.67 1.25 3m1aC1 ARG 38 HD2 0.01 0.05 -0.04 -0.04 3.22 3.20 3m1aC1 ARG 38 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.16 3m1aC1 THR 39 H 0.02 0.25 0.03 -0.55 8.28 8.02 3m1aC1 THR 39 HA 0.02 0.10 0.10 -0.75 4.39 3.86 3m1aC1 THR 39 HB 0.02 0.10 -0.10 -0.04 4.32 4.30 3m1aC1 THR 39 HG23 0.02 0.01 -0.22 -0.04 1.22 1.00 3m1aC1 GLU 40 H 0.02 0.07 -0.33 -0.55 8.60 7.81 3m1aC1 GLU 40 HA 0.02 0.12 0.26 -0.75 4.29 3.94 3m1aC1 GLU 40 HB2 0.02 -0.03 -0.04 -0.04 2.09 2.00 3m1aC1 GLU 40 HB3 0.02 0.06 0.03 -0.04 1.99 2.06 3m1aC1 GLU 40 HG2 0.01 0.07 0.00 -0.04 2.34 2.39 3m1aC1 GLU 40 HG3 0.02 0.03 -0.01 -0.04 2.34 2.33 3m1aC1 ALA 41 H 0.02 0.39 -0.53 -0.55 8.40 7.74 3m1aC1 ALA 41 HA 0.03 0.07 0.43 -0.75 4.34 4.11 3m1aC1 ALA 41 HB3 0.03 -0.01 0.06 -0.04 1.41 1.45 3m1aC1 LEU 42 H 0.03 0.57 -0.39 -0.55 8.37 8.03 3m1aC1 LEU 42 HA 0.04 0.19 0.70 -0.75 4.35 4.53 3m1aC1 LEU 42 HB2 0.03 0.16 0.03 -0.04 1.64 1.82 3m1aC1 LEU 42 HB3 0.04 -0.03 0.06 -0.04 1.64 1.66 3m1aC1 LEU 42 HG 0.03 -0.11 -0.36 -0.04 1.64 1.17 3m1aC1 LEU 42 HD13 0.02 0.01 -0.34 -0.04 0.93 0.59 3m1aC1 LEU 42 HD23 0.03 0.01 -0.29 -0.04 0.89 0.59 3m1aC1 ASP 43 H 0.03 0.45 -0.27 -0.55 8.40 8.06 3m1aC1 ASP 43 HA 0.03 0.04 0.27 -0.75 4.63 4.21 3m1aC1 ASP 43 HB2 0.02 0.05 0.09 -0.04 2.71 2.82 3m1aC1 ASP 43 HB3 0.02 0.02 -0.04 -0.04 2.70 2.66 3m1aC1 ASP 44 H 0.03 0.16 -0.25 -0.55 8.40 7.79 3m1aC1 ASP 44 HA 0.02 0.08 0.41 -0.75 4.63 4.38 3m1aC1 ASP 44 HB2 0.03 0.04 0.01 -0.04 2.71 2.75 3m1aC1 ASP 44 HB3 0.02 -0.00 0.06 -0.04 2.70 2.74 3m1aC1 LEU 45 H 0.06 0.19 -0.24 -0.55 8.37 7.83 3m1aC1 LEU 45 HA 0.13 0.08 0.47 -0.75 4.35 4.28 3m1aC1 LEU 45 HB2 0.07 -0.01 0.03 -0.04 1.64 1.69 3m1aC1 LEU 45 HB3 0.06 0.08 0.07 -0.04 1.64 1.81 3m1aC1 LEU 45 HG 0.08 0.04 -0.36 -0.04 1.64 1.37 3m1aC1 LEU 45 HD13 0.08 0.01 -0.07 -0.04 0.93 0.91 3m1aC1 LEU 45 HD23 0.01 0.00 -0.12 -0.04 0.89 0.74 3m1aC1 VAL 46 H 0.05 0.38 -0.12 -0.55 8.24 8.01 3m1aC1 VAL 46 HA 0.08 0.17 0.25 -0.75 4.13 3.88 3m1aC1 VAL 46 HB 0.04 -0.02 -0.01 -0.04 2.12 2.09 3m1aC1 VAL 46 HG13 0.04 0.04 -0.09 -0.04 0.97 0.92 3m1aC1 VAL 46 HG23 0.05 0.00 -0.18 -0.04 0.95 0.78 3m1aC1 ALA 47 H 0.03 0.53 -0.19 -0.55 8.40 8.22 3m1aC1 ALA 47 HA -0.00 0.02 0.39 -0.75 4.34 4.00 3m1aC1 ALA 47 HB3 -0.00 -0.02 0.06 -0.04 1.41 1.41 3m1aC1 ALA 48 H 0.01 0.27 -0.44 -0.55 8.40 7.69 3m1aC1 ALA 48 HA -0.19 0.03 0.53 -0.75 4.34 3.96 3m1aC1 ALA 48 HB3 -0.14 -0.01 0.10 -0.04 1.41 1.31 3m1aC1 TYR 49 H 0.09 0.41 -0.24 -0.55 8.29 8.00 3m1aC1 TYR 49 HA 0.00 0.16 0.90 -0.75 4.56 4.87 3m1aC1 TYR 49 HB2 -0.00 0.04 0.13 -0.04 3.06 3.18 3m1aC1 TYR 49 HB3 -0.00 -0.12 0.13 -0.04 2.98 2.95 3m1aC1 TYR 49 HD2 -0.01 0.03 -0.04 -0.04 7.15 7.10 3m1aC1 TYR 49 HE2 -0.01 -0.02 -0.08 -0.04 6.85 6.71 3m1aC1 PRO 50 HA 0.05 0.14 0.44 -0.51 4.44 4.56 3m1aC1 PRO 50 HB2 0.02 -0.04 0.03 -0.04 2.28 2.25 3m1aC1 PRO 50 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 3m1aC1 PRO 50 HG2 0.01 -0.03 0.01 -0.04 2.03 1.98 3m1aC1 PRO 50 HG3 -0.01 0.04 0.04 -0.04 2.03 2.05 3m1aC1 PRO 50 HD2 -0.01 0.05 0.09 -0.04 3.68 3.76 3m1aC1 PRO 50 HD3 -0.05 0.30 -0.40 -0.04 3.65 3.46 3m1aC1 ASP 51 H 0.08 0.03 -0.29 -0.55 8.40 7.67 3m1aC1 ASP 51 HA 0.05 0.21 0.87 -0.75 4.63 5.01 3m1aC1 ASP 51 HB2 0.06 -0.02 0.06 -0.04 2.71 2.76 3m1aC1 ASP 51 HB3 0.05 0.04 0.02 -0.04 2.70 2.77 3m1aC1 ARG 52 H 0.12 0.02 -0.09 -0.55 8.46 7.96 3m1aC1 ARG 52 HA 0.08 0.23 0.93 -0.75 4.34 4.82 3m1aC1 ARG 52 HB2 0.09 -0.08 0.07 -0.04 1.90 1.94 3m1aC1 ARG 52 HB3 -0.01 0.14 0.15 -0.04 1.80 2.04 3m1aC1 ARG 52 HG2 0.04 0.03 -0.05 -0.04 1.67 1.65 3m1aC1 ARG 52 HG3 0.06 -0.11 -0.23 -0.04 1.67 1.35 3m1aC1 ARG 52 HD2 -0.01 0.20 -0.16 -0.04 3.22 3.22 3m1aC1 ARG 52 HD3 0.03 -0.04 -0.04 -0.04 3.22 3.13 3m1aC1 ALA 53 H 0.10 0.43 0.13 -0.55 8.40 8.51 3m1aC1 ALA 53 HA 0.02 0.30 1.06 -0.75 4.34 4.97 3m1aC1 ALA 53 HB3 0.06 -0.01 -0.02 -0.04 1.41 1.41 3m1aC1 GLU 54 H 0.04 0.59 0.39 -0.55 8.60 9.07 3m1aC1 GLU 54 HA 0.07 0.14 0.68 -0.75 4.29 4.43 3m1aC1 GLU 54 HB2 0.17 0.12 -0.04 -0.04 2.09 2.29 3m1aC1 GLU 54 HB3 0.13 -0.01 0.07 -0.04 1.99 2.15 3m1aC1 GLU 54 HG2 0.08 -0.07 -0.42 -0.04 2.34 1.89 3m1aC1 GLU 54 HG3 0.08 -0.02 0.03 -0.04 2.34 2.39 3m1aC1 ALA 55 H 0.05 0.20 0.11 -0.55 8.40 8.20 3m1aC1 ALA 55 HA 0.03 0.34 0.95 -0.75 4.34 4.89 3m1aC1 ALA 55 HB3 0.03 -0.03 0.03 -0.04 1.41 1.40 3m1aC1 ILE 56 H 0.02 0.63 0.30 -0.55 8.25 8.65 3m1aC1 ILE 56 HA 0.03 0.17 0.93 -0.75 4.18 4.55 3m1aC1 ILE 56 HB 0.02 -0.03 -0.07 -0.04 1.89 1.77 3m1aC1 ILE 56 HG12 0.05 0.08 -0.14 -0.04 1.49 1.44 3m1aC1 ILE 56 HG13 0.05 -0.02 -0.45 -0.04 1.21 0.75 3m1aC1 ILE 56 HG23 0.03 0.04 -0.07 -0.04 0.93 0.88 3m1aC1 ILE 56 HD13 0.07 0.02 -0.11 -0.04 0.88 0.82 3m1aC1 SER 57 H 0.02 0.18 0.12 -0.55 8.46 8.24 3m1aC1 SER 57 HA 0.02 0.20 0.46 -0.75 4.49 4.41 3m1aC1 SER 57 HB2 0.01 -0.13 0.11 -0.04 3.95 3.91 3m1aC1 SER 57 HB3 0.01 0.03 0.19 -0.04 3.93 4.12 3m1aC1 LEU 58 H 0.01 0.59 0.14 -0.55 8.37 8.57 3m1aC1 LEU 58 HA 0.01 0.10 0.59 -0.75 4.35 4.29 3m1aC1 LEU 58 HB2 0.01 0.18 -0.30 -0.04 1.64 1.49 3m1aC1 LEU 58 HB3 0.01 -0.11 -0.08 -0.04 1.64 1.42 3m1aC1 LEU 58 HG 0.01 -0.17 -0.51 -0.04 1.64 0.92 3m1aC1 LEU 58 HD13 0.01 0.02 -0.25 -0.04 0.93 0.66 3m1aC1 LEU 58 HD23 0.00 0.01 -0.14 -0.04 0.89 0.72 3m1aC1 ASP 59 H 0.01 0.24 0.06 -0.55 8.40 8.16 3m1aC1 ASP 59 HA 0.01 0.12 0.84 -0.75 4.63 4.84 3m1aC1 ASP 59 HB2 0.00 0.10 0.10 -0.04 2.71 2.87 3m1aC1 ASP 59 HB3 0.00 0.02 0.19 -0.04 2.70 2.88 3m1aC1 VAL 60 H 0.01 0.22 0.01 -0.55 8.24 7.94 3m1aC1 VAL 60 HA 0.01 0.16 0.27 -0.75 4.13 3.82 3m1aC1 VAL 60 HB 0.01 0.00 0.03 -0.04 2.12 2.13 3m1aC1 VAL 60 HG13 0.02 0.06 -0.03 -0.04 0.97 0.99 3m1aC1 VAL 60 HG23 0.01 0.01 -0.06 -0.04 0.95 0.88 3m1aC1 THR 61 H 0.00 -0.03 -0.52 -0.55 8.28 7.20 3m1aC1 THR 61 HA 0.02 0.00 0.44 -0.75 4.39 4.10 3m1aC1 THR 61 HB -0.00 0.00 -0.05 -0.04 4.32 4.22 3m1aC1 THR 61 HG23 -0.00 0.00 -0.02 -0.04 1.22 1.16 3m1aC1 ASP 62 H 0.01 0.57 -0.37 -0.55 8.40 8.06 3m1aC1 ASP 62 HA -0.00 0.15 0.80 -0.75 4.63 4.83 3m1aC1 ASP 62 HB2 -0.00 0.00 0.02 -0.04 2.71 2.69 3m1aC1 ASP 62 HB3 0.00 0.11 0.25 -0.04 2.70 3.02 3m1aC1 GLY 63 H -0.01 0.27 0.09 -0.55 8.43 8.24 3m1aC1 GLY 63 HA2 0.01 0.12 0.28 -0.51 4.01 3.91 3m1aC1 GLY 63 HA3 -0.01 0.13 0.28 -0.51 4.01 3.90 3m1aC1 GLU 64 H -0.01 0.08 -0.09 -0.55 8.60 8.03 3m1aC1 GLU 64 HA -0.01 0.15 0.48 -0.75 4.29 4.15 3m1aC1 GLU 64 HB2 -0.01 -0.07 0.09 -0.04 2.09 2.06 3m1aC1 GLU 64 HB3 -0.01 0.06 -0.05 -0.04 1.99 1.96 3m1aC1 GLU 64 HG2 -0.01 0.02 0.02 -0.04 2.34 2.33 3m1aC1 GLU 64 HG3 -0.01 0.06 0.03 -0.04 2.34 2.39 3m1aC1 ARG 65 H -0.00 0.09 -0.32 -0.55 8.46 7.67 3m1aC1 ARG 65 HA 0.00 0.09 0.43 -0.75 4.34 4.11 3m1aC1 ARG 65 HB2 0.00 -0.03 0.08 -0.04 1.90 1.91 3m1aC1 ARG 65 HB3 0.00 0.11 0.15 -0.04 1.80 2.02 3m1aC1 ARG 65 HG2 0.01 -0.15 0.04 -0.04 1.67 1.52 3m1aC1 ARG 65 HG3 0.01 0.03 -0.07 -0.04 1.67 1.59 3m1aC1 ARG 65 HD2 0.01 -0.03 0.09 -0.04 3.22 3.24 3m1aC1 ARG 65 HD3 0.00 -0.02 0.02 -0.04 3.22 3.19 3m1aC1 ILE 66 H 0.00 0.47 -0.07 -0.55 8.25 8.10 3m1aC1 ILE 66 HA 0.00 -0.01 0.41 -0.75 4.18 3.83 3m1aC1 ILE 66 HB 0.01 0.14 0.12 -0.04 1.89 2.12 3m1aC1 ILE 66 HG12 0.01 -0.06 -0.03 -0.04 1.49 1.36 3m1aC1 ILE 66 HG13 0.01 0.06 -0.03 -0.04 1.21 1.21 3m1aC1 ILE 66 HG23 0.00 0.01 -0.24 -0.04 0.93 0.65 3m1aC1 ILE 66 HD13 0.02 0.03 -0.01 -0.04 0.88 0.88 3m1aC1 ASP 67 H 0.00 0.39 -0.28 -0.55 8.40 7.96 3m1aC1 ASP 67 HA -0.00 0.07 0.30 -0.75 4.63 4.24 3m1aC1 ASP 67 HB2 -0.00 0.10 0.15 -0.04 2.71 2.92 3m1aC1 ASP 67 HB3 -0.00 0.01 -0.02 -0.04 2.70 2.64 3m1aC1 VAL 68 H 0.00 0.41 -0.09 -0.55 8.24 8.01 3m1aC1 VAL 68 HA 0.00 0.05 0.52 -0.75 4.13 3.96 3m1aC1 VAL 68 HB 0.00 0.01 0.17 -0.04 2.12 2.27 3m1aC1 VAL 68 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 3m1aC1 VAL 68 HG23 0.00 0.06 0.05 -0.04 0.95 1.02 3m1aC1 VAL 69 H 0.01 0.68 -0.10 -0.55 8.24 8.28 3m1aC1 VAL 69 HA 0.02 0.00 0.33 -0.75 4.13 3.73 3m1aC1 VAL 69 HB 0.01 0.06 0.11 -0.04 2.12 2.25 3m1aC1 VAL 69 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.72 3m1aC1 VAL 69 HG23 0.01 0.00 -0.00 -0.04 0.95 0.92 3m1aC1 ALA 70 H 0.00 0.64 -0.05 -0.55 8.40 8.45 3m1aC1 ALA 70 HA -0.00 0.01 0.39 -0.75 4.34 3.98 3m1aC1 ALA 70 HB3 -0.01 0.02 0.04 -0.04 1.41 1.43 3m1aC1 ALA 71 H 0.01 0.51 -0.19 -0.55 8.40 8.18 3m1aC1 ALA 71 HA 0.01 0.07 0.38 -0.75 4.34 4.03 3m1aC1 ALA 71 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 3m1aC1 ASP 72 H 0.02 0.50 -0.18 -0.55 8.40 8.20 3m1aC1 ASP 72 HA 0.03 0.01 0.38 -0.75 4.63 4.30 3m1aC1 ASP 72 HB2 0.02 0.01 0.09 -0.04 2.71 2.80 3m1aC1 ASP 72 HB3 0.04 0.05 0.14 -0.04 2.70 2.88 3m1aC1 VAL 73 H 0.05 0.68 -0.07 -0.55 8.24 8.35 3m1aC1 VAL 73 HA 0.24 0.01 0.49 -0.75 4.13 4.11 3m1aC1 VAL 73 HB 0.03 0.11 0.09 -0.04 2.12 2.30 3m1aC1 VAL 73 HG13 -0.04 -0.00 -0.18 -0.04 0.97 0.71 3m1aC1 VAL 73 HG23 0.04 0.00 -0.02 -0.04 0.95 0.93 3m1aC1 LEU 74 H 0.04 0.54 -0.19 -0.55 8.37 8.22 3m1aC1 LEU 74 HA 0.06 -0.01 0.31 -0.75 4.35 3.96 3m1aC1 LEU 74 HB2 0.02 0.10 0.09 -0.04 1.64 1.80 3m1aC1 LEU 74 HB3 0.01 0.01 -0.06 -0.04 1.64 1.56 3m1aC1 LEU 74 HG 0.01 0.17 0.01 -0.04 1.64 1.79 3m1aC1 LEU 74 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.84 3m1aC1 LEU 74 HD23 0.00 0.01 -0.17 -0.04 0.89 0.69 3m1aC1 ALA 75 H 0.04 0.43 -0.26 -0.55 8.40 8.06 3m1aC1 ALA 75 HA 0.01 0.05 0.38 -0.75 4.34 4.03 3m1aC1 ALA 75 HB3 0.01 -0.00 0.10 -0.04 1.41 1.47 3m1aC1 ARG 76 H 0.05 0.25 -0.33 -0.55 8.46 7.88 3m1aC1 ARG 76 HA -0.09 0.17 0.80 -0.75 4.34 4.47 3m1aC1 ARG 76 HB2 -0.07 0.04 0.06 -0.04 1.90 1.89 3m1aC1 ARG 76 HB3 -0.26 -0.04 0.05 -0.04 1.80 1.52 3m1aC1 ARG 76 HG2 -0.05 0.01 -0.11 -0.04 1.67 1.47 3m1aC1 ARG 76 HG3 -0.01 0.08 -0.07 -0.04 1.67 1.63 3m1aC1 ARG 76 HD2 -0.07 -0.01 -0.02 -0.04 3.22 3.08 3m1aC1 ARG 76 HD3 -0.02 -0.07 -0.03 -0.04 3.22 3.06 3m1aC1 TYR 77 H 0.16 0.42 0.08 -0.55 8.29 8.40 3m1aC1 TYR 77 HA 0.01 0.17 0.93 -0.75 4.56 4.92 3m1aC1 TYR 77 HB2 0.01 0.18 0.12 -0.04 3.06 3.32 3m1aC1 TYR 77 HB3 0.01 -0.00 0.12 -0.04 2.98 3.07 3m1aC1 TYR 77 HD2 0.02 0.06 0.04 -0.04 7.15 7.23 3m1aC1 TYR 77 HE2 0.02 -0.03 -0.09 -0.04 6.85 6.72 3m1aC1 GLY 78 H 0.08 0.28 -0.05 -0.55 8.43 8.20 3m1aC1 GLY 78 HA2 0.03 0.08 0.36 -0.51 4.01 3.97 3m1aC1 GLY 78 HA3 0.04 0.06 0.39 -0.51 4.01 3.99 3m1aC1 ARG 79 H 0.10 0.23 -0.53 -0.55 8.46 7.71 3m1aC1 ARG 79 HA 0.01 0.06 0.52 -0.75 4.34 4.17 3m1aC1 ARG 79 HB2 -0.01 0.03 0.00 -0.04 1.90 1.89 3m1aC1 ARG 79 HB3 0.01 0.14 -0.26 -0.04 1.80 1.65 3m1aC1 ARG 79 HG2 0.05 0.12 -0.13 -0.04 1.67 1.67 3m1aC1 ARG 79 HG3 0.02 -0.14 -0.36 -0.04 1.67 1.15 3m1aC1 ARG 79 HD2 0.00 0.04 -0.12 -0.04 3.22 3.10 3m1aC1 ARG 79 HD3 0.02 0.02 -0.11 -0.04 3.22 3.11 3m1aC1 VAL 80 H -0.03 0.29 0.10 -0.55 8.24 8.05 3m1aC1 VAL 80 HA -0.06 0.11 0.46 -0.75 4.13 3.89 3m1aC1 VAL 80 HB -0.06 0.03 0.06 -0.04 2.12 2.10 3m1aC1 VAL 80 HG13 -0.11 -0.02 -0.29 -0.04 0.97 0.50 3m1aC1 VAL 80 HG23 -0.05 -0.02 -0.18 -0.04 0.95 0.66 3m1aC1 ASP 81 H -0.09 0.40 0.22 -0.55 8.40 8.38 3m1aC1 ASP 81 HA -0.10 0.22 0.74 -0.75 4.63 4.73 3m1aC1 ASP 81 HB2 -0.11 -0.04 0.14 -0.04 2.71 2.66 3m1aC1 ASP 81 HB3 -0.11 0.02 0.01 -0.04 2.70 2.58 3m1aC1 VAL 82 H -0.37 0.53 0.25 -0.55 8.24 8.10 3m1aC1 VAL 82 HA -0.46 0.32 1.06 -0.75 4.13 4.30 3m1aC1 VAL 82 HB -2.16 -0.10 0.05 -0.04 2.12 -0.13 3m1aC1 VAL 82 HG13 -1.36 -0.02 -0.22 -0.04 0.97 -0.67 3m1aC1 VAL 82 HG23 -0.84 0.01 -0.22 -0.04 0.95 -0.15 3m1aC1 LEU 83 H -0.25 0.82 0.32 -0.55 8.37 8.70 3m1aC1 LEU 83 HA -0.14 0.16 1.03 -0.75 4.35 4.64 3m1aC1 LEU 83 HB2 -0.11 0.05 0.03 -0.04 1.64 1.56 3m1aC1 LEU 83 HB3 -0.12 0.07 0.22 -0.04 1.64 1.77 3m1aC1 LEU 83 HG -0.07 -0.09 -0.36 -0.04 1.64 1.08 3m1aC1 LEU 83 HD13 -0.05 0.01 -0.05 -0.04 0.93 0.79 3m1aC1 LEU 83 HD23 -0.05 -0.00 -0.15 -0.04 0.89 0.64 3m1aC1 VAL 84 H -0.06 0.74 0.32 -0.55 8.24 8.68 3m1aC1 VAL 84 HA -0.08 0.34 1.06 -0.75 4.13 4.70 3m1aC1 VAL 84 HB 0.02 -0.11 0.21 -0.04 2.12 2.21 3m1aC1 VAL 84 HG13 -0.05 -0.02 -0.19 -0.04 0.97 0.67 3m1aC1 VAL 84 HG23 0.07 0.02 -0.21 -0.04 0.95 0.78 3m1aC1 ASN 85 H -0.05 0.73 0.28 -0.55 8.53 8.94 3m1aC1 ASN 85 HA -0.03 -0.06 0.81 -0.75 4.76 4.73 3m1aC1 ASN 85 HB2 -0.04 0.05 0.30 -0.04 2.88 3.15 3m1aC1 ASN 85 HB3 -0.03 0.04 0.12 -0.04 2.79 2.87 3m1aC1 ASN 85 HD21 -0.04 0.04 -0.04 -0.04 7.03 6.95 3m1aC1 ASN 85 HD22 -0.05 0.05 -0.05 -0.04 7.74 7.66 3m1aC1 ASN 86 H -0.01 0.03 0.23 -0.55 8.53 8.23 3m1aC1 ASN 86 HA -0.01 0.21 0.94 -0.75 4.76 5.15 3m1aC1 ASN 86 HB2 -0.05 -0.05 -0.12 -0.04 2.88 2.61 3m1aC1 ASN 86 HB3 -0.02 0.49 0.10 -0.04 2.79 3.31 3m1aC1 ASN 86 HD21 0.04 -0.22 0.08 -0.04 7.03 6.88 3m1aC1 ASN 86 HD22 0.00 0.31 -0.02 -0.04 7.74 7.99 3m1aC1 ALA 87 H 0.01 -0.13 0.00 -0.55 8.40 7.73 3m1aC1 ALA 87 HA 0.04 0.00 0.37 -0.75 4.34 3.99 3m1aC1 ALA 87 HB3 0.02 -0.04 0.04 -0.04 1.41 1.39 3m1aC1 GLY 88 H 0.07 0.14 0.29 -0.55 8.43 8.38 3m1aC1 GLY 88 HA2 0.09 -0.07 0.24 -0.51 4.01 3.76 3m1aC1 GLY 88 HA3 0.30 0.27 0.62 -0.51 4.01 4.69 3m1aC1 ARG 89 H 0.38 0.30 0.19 -0.55 8.46 8.79 3m1aC1 ARG 89 HA 0.09 0.16 0.73 -0.75 4.34 4.57 3m1aC1 ARG 89 HB2 0.02 0.12 -0.04 -0.04 1.90 1.95 3m1aC1 ARG 89 HB3 0.01 -0.07 -0.27 -0.04 1.80 1.43 3m1aC1 ARG 89 HG2 -0.11 -0.08 -0.13 -0.04 1.67 1.31 3m1aC1 ARG 89 HG3 -0.03 0.02 -0.50 -0.04 1.67 1.13 3m1aC1 ARG 89 HD2 -0.01 0.07 -0.18 -0.04 3.22 3.06 3m1aC1 ARG 89 HD3 -0.04 -0.05 -0.15 -0.04 3.22 2.94 3m1aC1 THR 90 H 0.01 0.63 0.33 -0.55 8.28 8.71 3m1aC1 THR 90 HA -0.15 0.10 0.82 -0.75 4.39 4.40 3m1aC1 THR 90 HB -0.08 0.00 0.22 -0.04 4.32 4.42 3m1aC1 THR 90 HG23 -0.20 0.00 -0.10 -0.04 1.22 0.88 3m1aC1 GLN 91 H -0.26 0.24 0.19 -0.55 8.47 8.10 3m1aC1 GLN 91 HA -0.22 0.28 0.82 -0.75 4.36 4.48 3m1aC1 GLN 91 HB2 -0.05 0.05 -0.21 -0.04 2.15 1.90 3m1aC1 GLN 91 HB3 -0.03 -0.06 0.03 -0.04 2.02 1.92 3m1aC1 GLN 91 HG2 -0.01 -0.10 -0.28 -0.04 2.40 1.97 3m1aC1 GLN 91 HG3 0.06 0.08 -0.01 -0.04 2.39 2.48 3m1aC1 GLN 91 HE21 -0.06 0.10 -0.25 -0.04 6.97 6.72 3m1aC1 GLN 91 HE22 -0.02 -0.07 -0.18 -0.04 7.69 7.38 3m1aC1 VAL 92 H -0.25 0.65 0.34 -0.55 8.24 8.43 3m1aC1 VAL 92 HA 0.05 0.35 1.11 -0.75 4.13 4.89 3m1aC1 VAL 92 HB 0.10 -0.02 0.13 -0.04 2.12 2.29 3m1aC1 VAL 92 HG13 0.19 -0.03 -0.15 -0.04 0.97 0.94 3m1aC1 VAL 92 HG23 0.13 0.00 -0.23 -0.04 0.95 0.81 3m1aC1 GLY 93 H 0.05 0.65 0.31 -0.55 8.43 8.89 3m1aC1 GLY 93 HA2 0.04 0.06 0.34 -0.51 4.01 3.93 3m1aC1 GLY 93 HA3 0.02 0.08 0.47 -0.51 4.01 4.07 3m1aC1 ALA 94 H -0.03 0.21 0.13 -0.55 8.40 8.17 3m1aC1 ALA 94 HA -0.11 -0.06 0.60 -0.75 4.34 4.02 3m1aC1 ALA 94 HB3 -0.51 0.03 0.13 -0.04 1.41 1.02 3m1aC1 PHE 95 H 0.02 0.11 0.22 -0.55 8.34 8.14 3m1aC1 PHE 95 HA -0.05 0.10 0.41 -0.75 4.62 4.33 3m1aC1 PHE 95 HB2 -0.04 -0.03 0.16 -0.04 3.15 3.20 3m1aC1 PHE 95 HB3 -0.07 -0.04 0.15 -0.04 3.06 3.07 3m1aC1 PHE 95 HD2 -0.01 -0.05 -0.13 -0.04 7.28 7.05 3m1aC1 PHE 95 HE2 0.01 0.04 -0.06 -0.04 7.38 7.32 3m1aC1 PHE 95 HZ 0.00 0.05 -0.04 -0.04 7.32 7.29 3m1aC1 GLU 96 H -0.01 0.02 -0.09 -0.55 8.60 7.96 3m1aC1 GLU 96 HA 0.07 0.16 0.34 -0.75 4.29 4.11 3m1aC1 GLU 96 HB2 0.20 0.00 0.08 -0.04 2.09 2.32 3m1aC1 GLU 96 HB3 0.07 -0.08 -0.00 -0.04 1.99 1.94 3m1aC1 GLU 96 HG2 0.11 0.03 -0.09 -0.04 2.34 2.36 3m1aC1 GLU 96 HG3 0.14 0.05 0.05 -0.04 2.34 2.53 3m1aC1 GLU 97 H -0.10 0.00 -0.58 -0.55 8.60 7.38 3m1aC1 GLU 97 HA 0.01 0.14 0.48 -0.75 4.29 4.17 3m1aC1 GLU 97 HB2 0.00 -0.13 0.03 -0.04 2.09 1.95 3m1aC1 GLU 97 HB3 -0.02 -0.00 0.03 -0.04 1.99 1.96 3m1aC1 GLU 97 HG2 0.05 0.24 0.07 -0.04 2.34 2.66 3m1aC1 GLU 97 HG3 0.04 -0.05 0.06 -0.04 2.34 2.35 3m1aC1 THR 98 H -0.12 0.33 -0.27 -0.55 8.28 7.68 3m1aC1 THR 98 HA -0.02 -0.06 0.44 -0.75 4.39 4.00 3m1aC1 THR 98 HB -0.23 0.12 0.10 -0.04 4.32 4.27 3m1aC1 THR 98 HG23 -0.07 0.01 -0.14 -0.04 1.22 0.98 3m1aC1 THR 99 H -0.03 0.05 0.21 -0.55 8.28 7.96 3m1aC1 THR 99 HA -0.05 0.23 0.58 -0.75 4.39 4.40 3m1aC1 THR 99 HB -0.03 -0.03 0.16 -0.04 4.32 4.37 3m1aC1 THR 99 HG23 -0.01 0.06 0.08 -0.04 1.22 1.32 3m1aC1 GLU 100 H -0.05 0.23 0.17 -0.55 8.60 8.40 3m1aC1 GLU 100 HA -0.05 0.13 0.45 -0.75 4.29 4.06 3m1aC1 GLU 100 HB2 -0.04 0.10 0.12 -0.04 2.09 2.22 3m1aC1 GLU 100 HB3 -0.03 -0.01 0.14 -0.04 1.99 2.05 3m1aC1 GLU 100 HG2 -0.03 -0.00 -0.17 -0.04 2.34 2.10 3m1aC1 GLU 100 HG3 -0.03 -0.05 0.03 -0.04 2.34 2.25 3m1aC1 ARG 101 H -0.04 0.11 -0.11 -0.55 8.46 7.86 3m1aC1 ARG 101 HA -0.03 0.12 0.41 -0.75 4.34 4.08 3m1aC1 ARG 101 HB2 -0.04 0.05 0.10 -0.04 1.90 1.97 3m1aC1 ARG 101 HB3 -0.05 -0.03 0.06 -0.04 1.80 1.74 3m1aC1 ARG 101 HG2 -0.05 -0.04 -0.01 -0.04 1.67 1.54 3m1aC1 ARG 101 HG3 -0.04 0.06 0.02 -0.04 1.67 1.67 3m1aC1 ARG 101 HD2 -0.06 -0.02 -0.03 -0.04 3.22 3.07 3m1aC1 ARG 101 HD3 -0.07 -0.00 -0.10 -0.04 3.22 3.00 3m1aC1 GLU 102 H -0.06 0.05 -0.26 -0.55 8.60 7.77 3m1aC1 GLU 102 HA -0.11 0.05 0.38 -0.75 4.29 3.86 3m1aC1 GLU 102 HB2 -0.06 0.05 0.11 -0.04 2.09 2.14 3m1aC1 GLU 102 HB3 -0.07 0.02 -0.07 -0.04 1.99 1.83 3m1aC1 GLU 102 HG2 -0.30 0.04 -0.00 -0.04 2.34 2.04 3m1aC1 GLU 102 HG3 -0.15 -0.04 0.02 -0.04 2.34 2.12 3m1aC1 LEU 103 H -0.03 0.49 -0.25 -0.55 8.37 8.03 3m1aC1 LEU 103 HA 0.03 0.01 0.42 -0.75 4.35 4.05 3m1aC1 LEU 103 HB2 -0.04 0.03 0.01 -0.04 1.64 1.60 3m1aC1 LEU 103 HB3 -0.00 0.09 0.11 -0.04 1.64 1.80 3m1aC1 LEU 103 HG 0.23 0.00 -0.16 -0.04 1.64 1.67 3m1aC1 LEU 103 HD13 0.16 -0.01 -0.01 -0.04 0.93 1.02 3m1aC1 LEU 103 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 3m1aC1 ARG 104 H 0.02 0.68 -0.04 -0.55 8.46 8.57 3m1aC1 ARG 104 HA 0.15 0.04 0.43 -0.75 4.34 4.20 3m1aC1 ARG 104 HB2 0.01 0.05 0.18 -0.04 1.90 2.09 3m1aC1 ARG 104 HB3 0.03 -0.03 0.00 -0.04 1.80 1.76 3m1aC1 ARG 104 HG2 -0.00 -0.01 0.03 -0.04 1.67 1.64 3m1aC1 ARG 104 HG3 -0.01 0.12 0.07 -0.04 1.67 1.81 3m1aC1 ARG 104 HD2 -0.02 -0.05 -0.07 -0.04 3.22 3.05 3m1aC1 ARG 104 HD3 -0.03 0.00 -0.02 -0.04 3.22 3.14 3m1aC1 ASP 105 H -0.00 0.62 -0.06 -0.55 8.40 8.41 3m1aC1 ASP 105 HA -0.00 -0.00 0.42 -0.75 4.63 4.29 3m1aC1 ASP 105 HB2 -0.07 0.10 0.10 -0.04 2.71 2.80 3m1aC1 ASP 105 HB3 -0.07 -0.05 -0.03 -0.04 2.70 2.50 3m1aC1 LEU 106 H -0.05 0.48 -0.29 -0.55 8.37 7.96 3m1aC1 LEU 106 HA -0.30 0.00 0.51 -0.75 4.35 3.82 3m1aC1 LEU 106 HB2 -0.15 0.10 0.10 -0.04 1.64 1.65 3m1aC1 LEU 106 HB3 -0.21 0.10 0.05 -0.04 1.64 1.54 3m1aC1 LEU 106 HG -0.48 0.00 -0.02 -0.04 1.64 1.10 3m1aC1 LEU 106 HD13 -0.30 0.01 -0.04 -0.04 0.93 0.55 3m1aC1 LEU 106 HD23 -0.11 0.01 -0.21 -0.04 0.89 0.54 3m1aC1 PHE 107 H 0.15 0.51 -0.08 -0.55 8.34 8.37 3m1aC1 PHE 107 HA -0.15 0.06 0.54 -0.75 4.62 4.31 3m1aC1 PHE 107 HB2 0.04 0.10 0.18 -0.04 3.15 3.43 3m1aC1 PHE 107 HB3 -0.16 -0.05 0.02 -0.04 3.06 2.83 3m1aC1 PHE 107 HD2 -0.20 0.12 0.02 -0.04 7.28 7.17 3m1aC1 PHE 107 HE2 -0.10 0.00 -0.05 -0.04 7.38 7.19 3m1aC1 PHE 107 HZ -0.07 0.00 -0.17 -0.04 7.32 7.05 3m1aC1 GLU 108 H 0.14 0.52 -0.18 -0.55 8.60 8.54 3m1aC1 GLU 108 HA 0.36 -0.02 0.51 -0.75 4.29 4.39 3m1aC1 GLU 108 HB2 0.04 0.16 0.19 -0.04 2.09 2.45 3m1aC1 GLU 108 HB3 0.07 -0.11 0.00 -0.04 1.99 1.91 3m1aC1 GLU 108 HG2 0.14 0.18 0.03 -0.04 2.34 2.65 3m1aC1 GLU 108 HG3 0.04 -0.04 0.04 -0.04 2.34 2.33 3m1aC1 LEU 109 H -0.07 0.42 -0.19 -0.55 8.37 7.98 3m1aC1 LEU 109 HA -0.01 -0.08 0.16 -0.75 4.35 3.66 3m1aC1 LEU 109 HB2 -0.29 0.14 0.18 -0.04 1.64 1.63 3m1aC1 LEU 109 HB3 -0.15 0.04 -0.14 -0.04 1.64 1.35 3m1aC1 LEU 109 HG -0.07 0.00 -0.00 -0.04 1.64 1.53 3m1aC1 LEU 109 HD13 -0.13 -0.02 -0.09 -0.04 0.93 0.65 3m1aC1 LEU 109 HD23 -0.02 -0.04 -0.08 -0.04 0.89 0.71 3m1aC1 HIS 110 H -0.15 0.46 -0.07 -0.55 8.41 8.11 3m1aC1 HIS 110 HA -0.13 0.22 0.61 -0.75 4.63 4.58 3m1aC1 HIS 110 HB2 -0.34 0.05 0.07 -0.04 3.26 3.01 3m1aC1 HIS 110 HB3 -0.30 0.02 -0.03 -0.04 3.20 2.85 3m1aC1 HIS 110 HD2 -0.10 0.21 -0.08 -0.04 6.97 6.95 3m1aC1 HIS 110 HE1 -0.04 0.08 0.11 -0.04 7.75 7.86 3m1aC1 VAL 111 H -0.08 0.26 -0.20 -0.55 8.24 7.67 3m1aC1 VAL 111 HA -0.12 0.24 1.02 -0.75 4.13 4.51 3m1aC1 VAL 111 HB -0.41 0.03 0.19 -0.04 2.12 1.89 3m1aC1 VAL 111 HG13 -0.25 -0.01 -0.11 -0.04 0.97 0.56 3m1aC1 VAL 111 HG23 -0.18 -0.01 -0.06 -0.04 0.95 0.66 3m1aC1 PHE 112 H -0.18 0.50 0.27 -0.55 8.34 8.38 3m1aC1 PHE 112 HA 0.02 0.06 0.32 -0.75 4.62 4.26 3m1aC1 PHE 112 HB2 0.02 -0.03 0.18 -0.04 3.15 3.28 3m1aC1 PHE 112 HB3 0.01 -0.02 0.04 -0.04 3.06 3.05 3m1aC1 PHE 112 HD2 0.03 -0.01 -0.11 -0.04 7.28 7.14 3m1aC1 PHE 112 HE2 -0.02 0.00 -0.04 -0.04 7.38 7.28 3m1aC1 PHE 112 HZ -0.10 0.01 -0.03 -0.04 7.32 7.16 3m1aC1 GLY 113 H 0.11 0.69 0.10 -0.55 8.43 8.79 3m1aC1 GLY 113 HA2 0.06 -0.04 0.45 -0.51 4.01 3.97 3m1aC1 GLY 113 HA3 0.04 0.14 0.32 -0.51 4.01 4.01 3m1aC1 PRO 114 HA -0.01 -0.04 0.45 -0.51 4.44 4.33 3m1aC1 PRO 114 HB2 -0.03 0.14 -0.06 -0.04 2.28 2.29 3m1aC1 PRO 114 HB3 -0.03 -0.01 0.04 -0.04 2.02 1.98 3m1aC1 PRO 114 HG2 -0.02 0.23 -0.34 -0.04 2.03 1.85 3m1aC1 PRO 114 HG3 -0.00 -0.02 -0.02 -0.04 2.03 1.94 3m1aC1 PRO 114 HD2 0.00 -0.04 -0.75 -0.04 3.68 2.85 3m1aC1 PRO 114 HD3 0.02 0.17 -0.09 -0.04 3.65 3.71 3m1aC1 ALA 115 H 0.01 0.68 -0.19 -0.55 8.40 8.35 3m1aC1 ALA 115 HA -0.00 0.04 0.46 -0.75 4.34 4.08 3m1aC1 ALA 115 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 3m1aC1 ARG 116 H 0.05 0.55 -0.14 -0.55 8.46 8.36 3m1aC1 ARG 116 HA 0.02 0.06 0.45 -0.75 4.34 4.12 3m1aC1 ARG 116 HB2 0.05 0.06 0.13 -0.04 1.90 2.10 3m1aC1 ARG 116 HB3 0.03 0.04 0.12 -0.04 1.80 1.94 3m1aC1 ARG 116 HG2 0.01 -0.02 -0.12 -0.04 1.67 1.49 3m1aC1 ARG 116 HG3 0.01 0.02 0.05 -0.04 1.67 1.71 3m1aC1 ARG 116 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.17 3m1aC1 ARG 116 HD3 0.01 -0.08 0.04 -0.04 3.22 3.15 3m1aC1 LEU 117 H 0.01 0.59 -0.05 -0.55 8.37 8.37 3m1aC1 LEU 117 HA -0.01 0.00 0.37 -0.75 4.35 3.96 3m1aC1 LEU 117 HB2 -0.00 0.00 0.10 -0.04 1.64 1.70 3m1aC1 LEU 117 HB3 -0.02 0.06 -0.00 -0.04 1.64 1.64 3m1aC1 LEU 117 HG -0.01 -0.09 -0.02 -0.04 1.64 1.48 3m1aC1 LEU 117 HD13 -0.02 0.02 -0.09 -0.04 0.93 0.80 3m1aC1 LEU 117 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.82 3m1aC1 THR 118 H -0.01 0.62 -0.16 -0.55 8.28 8.18 3m1aC1 THR 118 HA -0.04 0.05 0.40 -0.75 4.39 4.05 3m1aC1 THR 118 HB -0.02 0.07 0.10 -0.04 4.32 4.43 3m1aC1 THR 118 HG23 -0.03 0.00 -0.10 -0.04 1.22 1.05 3m1aC1 ARG 119 H -0.01 0.53 -0.15 -0.55 8.46 8.28 3m1aC1 ARG 119 HA -0.02 0.05 0.41 -0.75 4.34 4.02 3m1aC1 ARG 119 HB2 -0.00 0.06 0.17 -0.04 1.90 2.10 3m1aC1 ARG 119 HB3 -0.01 -0.03 -0.02 -0.04 1.80 1.69 3m1aC1 ARG 119 HG2 -0.01 -0.00 0.05 -0.04 1.67 1.67 3m1aC1 ARG 119 HG3 0.00 0.06 0.06 -0.04 1.67 1.75 3m1aC1 ARG 119 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.16 3m1aC1 ARG 119 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.14 3m1aC1 ALA 120 H -0.01 0.31 -0.40 -0.55 8.40 7.75 3m1aC1 ALA 120 HA -0.02 0.03 0.40 -0.75 4.34 4.00 3m1aC1 ALA 120 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 3m1aC1 LEU 121 H -0.03 0.33 -0.29 -0.55 8.37 7.83 3m1aC1 LEU 121 HA -0.04 0.11 0.74 -0.75 4.35 4.41 3m1aC1 LEU 121 HB2 -0.05 0.05 0.06 -0.04 1.64 1.67 3m1aC1 LEU 121 HB3 -0.05 0.01 0.04 -0.04 1.64 1.60 3m1aC1 LEU 121 HG -0.03 -0.03 -0.14 -0.04 1.64 1.40 3m1aC1 LEU 121 HD13 -0.05 -0.03 -0.07 -0.04 0.93 0.74 3m1aC1 LEU 121 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.76 3m1aC1 LEU 122 H -0.04 0.28 -0.11 -0.55 8.37 7.96 3m1aC1 LEU 122 HA -0.06 0.04 0.37 -0.75 4.35 3.95 3m1aC1 LEU 122 HB2 -0.04 0.09 0.16 -0.04 1.64 1.81 3m1aC1 LEU 122 HB3 -0.07 -0.01 -0.03 -0.04 1.64 1.49 3m1aC1 LEU 122 HG -0.06 0.02 -0.04 -0.04 1.64 1.52 3m1aC1 LEU 122 HD13 -0.04 0.00 -0.07 -0.04 0.93 0.79 3m1aC1 LEU 122 HD23 -0.02 -0.03 -0.11 -0.04 0.89 0.69 3m1aC1 PRO 123 HA -0.12 0.06 0.35 -0.51 4.44 4.22 3m1aC1 PRO 123 HB2 -0.05 0.01 -0.01 -0.04 2.28 2.19 3m1aC1 PRO 123 HB3 -0.06 -0.03 0.04 -0.04 2.02 1.92 3m1aC1 PRO 123 HG2 -0.04 0.01 0.03 -0.04 2.03 1.99 3m1aC1 PRO 123 HG3 -0.06 -0.02 0.03 -0.04 2.03 1.94 3m1aC1 PRO 123 HD2 -0.04 0.16 -0.32 -0.04 3.68 3.43 3m1aC1 PRO 123 HD3 -0.05 0.18 0.08 -0.04 3.65 3.81 3m1aC1 GLN 124 H -0.05 0.17 -0.28 -0.55 8.47 7.75 3m1aC1 GLN 124 HA -0.05 0.03 0.43 -0.75 4.36 4.02 3m1aC1 GLN 124 HB2 -0.03 0.02 0.16 -0.04 2.15 2.26 3m1aC1 GLN 124 HB3 -0.03 -0.05 0.07 -0.04 2.02 1.98 3m1aC1 GLN 124 HG2 -0.03 -0.08 0.07 -0.04 2.40 2.32 3m1aC1 GLN 124 HG3 -0.04 0.24 0.10 -0.04 2.39 2.64 3m1aC1 GLN 124 HE21 -0.06 0.39 0.22 -0.04 6.97 7.48 3m1aC1 GLN 124 HE22 -0.05 0.23 0.17 -0.04 7.69 8.00 3m1aC1 ARG 126 HA -0.22 -0.04 0.34 -0.75 4.34 3.67 3m1aC1 ARG 126 HB2 -0.25 0.08 0.18 -0.04 1.90 1.86 3m1aC1 ARG 126 HB3 -0.42 -0.07 -0.05 -0.04 1.80 1.22 3m1aC1 ARG 126 HG2 -1.41 -0.02 0.05 -0.04 1.67 0.24 3m1aC1 ARG 126 HG3 -0.39 0.04 0.03 -0.04 1.67 1.32 3m1aC1 ARG 126 HD2 -0.61 -0.02 -0.03 -0.04 3.22 2.51 3m1aC1 ARG 126 HD3 -0.29 -0.05 -0.10 -0.04 3.22 2.74 3m1aC1 GLU 127 H -0.10 0.58 -0.32 -0.55 8.60 8.22 3m1aC1 GLU 127 HA -0.05 -0.01 0.35 -0.75 4.29 3.82 3m1aC1 ARG 128 H -0.04 0.34 0.14 -0.55 8.46 8.34 3m1aC1 ARG 128 HA -0.01 0.03 0.67 -0.75 4.34 4.28 3m1aC1 ARG 128 HB2 -0.02 -0.03 0.14 -0.04 1.90 1.96 3m1aC1 ARG 128 HB3 -0.02 0.15 0.19 -0.04 1.80 2.07 3m1aC1 ARG 128 HG2 -0.00 -0.00 -0.26 -0.04 1.67 1.37 3m1aC1 ARG 128 HG3 -0.00 -0.06 0.05 -0.04 1.67 1.61 3m1aC1 ARG 128 HD2 -0.01 -0.08 -0.07 -0.04 3.22 3.03 3m1aC1 ARG 128 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.12 3m1aC1 GLY 129 H -0.01 0.12 -0.17 -0.55 8.43 7.82 3m1aC1 GLY 129 HA2 0.07 0.19 0.39 -0.51 4.01 4.15 3m1aC1 GLY 129 HA3 0.04 -0.01 0.59 -0.51 4.01 4.12 3m1aC1 SER 130 H -0.01 0.18 -0.03 -0.55 8.46 8.06 3m1aC1 SER 130 HA 0.00 0.24 0.37 -0.75 4.49 4.35 3m1aC1 SER 130 HB2 -0.01 -0.06 0.11 -0.04 3.95 3.94 3m1aC1 SER 130 HB3 0.00 0.13 -0.16 -0.04 3.93 3.86 3m1aC1 GLY 131 H -0.04 0.22 0.17 -0.55 8.43 8.24 3m1aC1 GLY 131 HA2 -0.10 0.14 0.52 -0.51 4.01 4.07 3m1aC1 GLY 131 HA3 -0.07 0.15 0.58 -0.51 4.01 4.16 3m1aC1 SER 132 H -0.18 0.66 0.41 -0.55 8.46 8.80 3m1aC1 SER 132 HA -0.11 0.34 1.00 -0.75 4.49 4.97 3m1aC1 SER 132 HB2 -0.33 -0.07 0.12 -0.04 3.95 3.63 3m1aC1 SER 132 HB3 -0.21 -0.06 -0.07 -0.04 3.93 3.55 3m1aC1 VAL 133 H -0.09 0.81 0.33 -0.55 8.24 8.74 3m1aC1 VAL 133 HA -0.13 0.18 0.94 -0.75 4.13 4.37 3m1aC1 VAL 133 HB -0.06 -0.02 0.20 -0.04 2.12 2.21 3m1aC1 VAL 133 HG13 -0.06 -0.04 -0.13 -0.04 0.97 0.71 3m1aC1 VAL 133 HG23 -0.07 0.02 -0.13 -0.04 0.95 0.73 3m1aC1 VAL 134 H -0.13 0.82 0.29 -0.55 8.24 8.67 3m1aC1 VAL 134 HA -0.05 0.28 0.91 -0.75 4.13 4.52 3m1aC1 VAL 134 HB -0.09 -0.09 0.13 -0.04 2.12 2.03 3m1aC1 VAL 134 HG13 -0.00 -0.02 -0.17 -0.04 0.97 0.74 3m1aC1 VAL 134 HG23 -0.15 0.02 -0.22 -0.04 0.95 0.55 3m1aC1 ASN 135 H -0.03 0.74 0.31 -0.55 8.53 8.99 3m1aC1 ASN 135 HA -0.04 0.11 1.06 -0.75 4.76 5.13 3m1aC1 ASN 135 HB2 -0.04 0.01 0.14 -0.04 2.88 2.95 3m1aC1 ASN 135 HB3 -0.06 0.03 -0.01 -0.04 2.79 2.71 3m1aC1 ASN 135 HD21 -0.04 -0.00 -0.12 -0.04 7.03 6.83 3m1aC1 ASN 135 HD22 -0.04 0.02 -0.07 -0.04 7.74 7.61 3m1aC1 ILE 136 H -0.03 0.61 0.23 -0.55 8.25 8.51 3m1aC1 ILE 136 HA 0.06 -0.02 0.69 -0.75 4.18 4.16 3m1aC1 ILE 136 HB 0.02 0.08 0.30 -0.04 1.89 2.25 3m1aC1 ILE 136 HG12 -0.03 0.09 -0.16 -0.04 1.49 1.34 3m1aC1 ILE 136 HG13 -0.05 -0.09 -0.07 -0.04 1.21 0.97 3m1aC1 ILE 136 HG23 0.25 -0.01 -0.05 -0.04 0.93 1.09 3m1aC1 ILE 136 HD13 0.02 -0.01 -0.21 -0.04 0.88 0.64 3m1aC1 SER 137 H 0.00 0.51 0.36 -0.55 8.46 8.79 3m1aC1 SER 137 HA -0.19 0.13 0.81 -0.75 4.49 4.48 3m1aC1 SER 137 HB2 -0.10 0.04 0.01 -0.04 3.95 3.87 3m1aC1 SER 137 HB3 -0.05 0.13 0.12 -0.04 3.93 4.10 3m1aC1 SER 138 H -0.09 0.35 0.26 -0.55 8.46 8.44 3m1aC1 SER 138 HA -0.09 0.25 0.62 -0.75 4.49 4.52 3m1aC1 SER 138 HB2 -0.05 0.29 -0.14 -0.04 3.95 4.00 3m1aC1 SER 138 HB3 -0.20 -0.09 -0.15 -0.04 3.93 3.45 3m1aC1 PHE 139 H -0.10 0.41 0.07 -0.55 8.34 8.17 3m1aC1 PHE 139 HA 0.04 0.12 0.55 -0.75 4.62 4.58 3m1aC1 PHE 139 HB2 0.12 0.01 0.08 -0.04 3.15 3.31 3m1aC1 PHE 139 HB3 0.11 0.02 0.12 -0.04 3.06 3.27 3m1aC1 PHE 139 HD2 0.01 0.05 -0.22 -0.04 7.28 7.07 3m1aC1 PHE 139 HE2 -0.11 -0.03 -0.05 -0.04 7.38 7.15 3m1aC1 PHE 139 HZ -0.20 0.03 -0.07 -0.04 7.32 7.04 3m1aC1 GLY 140 H -0.56 0.07 -0.34 -0.55 8.43 7.05 3m1aC1 GLY 140 HA2 0.04 0.25 0.48 -0.51 4.01 4.26 3m1aC1 GLY 140 HA3 -0.09 -0.00 0.25 -0.51 4.01 3.67 3m1aC1 GLY 141 H -0.13 0.48 -0.42 -0.55 8.43 7.81 3m1aC1 GLY 141 HA2 -0.18 0.02 0.40 -0.51 4.01 3.74 3m1aC1 GLY 141 HA3 -0.12 0.06 0.18 -0.51 4.01 3.62 3m1aC1 GLN 142 H -0.05 0.24 -0.33 -0.55 8.47 7.79 3m1aC1 GLN 142 HA -0.07 0.21 0.82 -0.75 4.36 4.57 3m1aC1 GLN 142 HB2 -0.02 0.04 0.03 -0.04 2.15 2.16 3m1aC1 GLN 142 HB3 -0.12 -0.04 0.01 -0.04 2.02 1.83 3m1aC1 GLN 142 HG2 0.01 0.04 0.01 -0.04 2.40 2.42 3m1aC1 GLN 142 HG3 -0.00 -0.00 -0.24 -0.04 2.39 2.10 3m1aC1 GLN 142 HE21 0.09 -0.02 -0.01 -0.04 6.97 6.99 3m1aC1 GLN 142 HE22 0.11 0.00 -0.00 -0.04 7.69 7.76 3m1aC1 LEU 143 H -0.09 0.20 0.04 -0.55 8.37 7.97 3m1aC1 LEU 143 HA -0.22 0.13 0.70 -0.75 4.35 4.21 3m1aC1 LEU 143 HB2 0.02 0.00 0.06 -0.04 1.64 1.68 3m1aC1 LEU 143 HB3 -0.74 0.07 -0.26 -0.04 1.64 0.68 3m1aC1 LEU 143 HG 0.14 0.01 -0.11 -0.04 1.64 1.64 3m1aC1 LEU 143 HD13 0.26 -0.02 -0.28 -0.04 0.93 0.85 3m1aC1 LEU 143 HD23 0.16 -0.01 -0.22 -0.04 0.89 0.77 3m1aC1 SER 144 H 0.07 0.26 0.17 -0.55 8.46 8.42 3m1aC1 SER 144 HA -0.17 0.14 0.63 -0.75 4.49 4.34 3m1aC1 SER 144 HB2 -0.03 0.09 -0.22 -0.04 3.95 3.75 3m1aC1 SER 144 HB3 0.01 -0.01 -0.08 -0.04 3.93 3.81 3m1aC1 PHE 145 H -0.31 0.27 0.15 -0.55 8.34 7.89 3m1aC1 PHE 145 HA 0.07 0.13 0.43 -0.75 4.62 4.50 3m1aC1 PHE 145 HB2 0.03 -0.08 0.14 -0.04 3.15 3.19 3m1aC1 PHE 145 HB3 0.04 0.16 0.08 -0.04 3.06 3.30 3m1aC1 PHE 145 HD2 -0.05 0.14 -0.30 -0.04 7.28 7.02 3m1aC1 PHE 145 HE2 -0.50 0.02 -0.12 -0.04 7.38 6.74 3m1aC1 PHE 145 HZ -0.72 0.01 -0.09 -0.04 7.32 6.48 3m1aC1 ALA 146 H 0.29 0.21 0.12 -0.55 8.40 8.47 3m1aC1 ALA 146 HA 0.13 -0.07 0.31 -0.75 4.34 3.96 3m1aC1 ALA 146 HB3 0.15 0.07 -0.02 -0.04 1.41 1.57 3m1aC1 GLY 147 H 0.08 0.03 0.16 -0.55 8.43 8.17 3m1aC1 GLY 147 HA2 0.07 -0.03 -0.07 -0.51 4.01 3.47 3m1aC1 GLY 147 HA3 0.13 0.15 0.39 -0.51 4.01 4.17 3m1aC1 PHE 148 H 0.11 0.50 -0.20 -0.55 8.34 8.20 3m1aC1 PHE 148 HA -0.11 0.25 0.84 -0.75 4.62 4.85 3m1aC1 PHE 148 HB2 -0.56 0.13 -0.06 -0.04 3.15 2.62 3m1aC1 PHE 148 HB3 -0.54 -0.09 0.12 -0.04 3.06 2.51 3m1aC1 PHE 148 HD2 -0.38 0.05 0.01 -0.04 7.28 6.92 3m1aC1 PHE 148 HE2 -0.37 -0.02 -0.01 -0.04 7.38 6.94 3m1aC1 PHE 148 HZ -0.51 0.03 -0.02 -0.04 7.32 6.79 3m1aC1 SER 149 H 0.06 0.08 -0.10 -0.55 8.46 7.95 3m1aC1 SER 149 HA 0.01 0.10 0.18 -0.75 4.49 4.03 3m1aC1 SER 149 HB2 0.19 0.11 0.03 -0.04 3.95 4.23 3m1aC1 SER 149 HB3 0.12 -0.05 0.09 -0.04 3.93 4.06 3m1aC1 ALA 150 H -0.01 0.10 -0.12 -0.55 8.40 7.83 3m1aC1 ALA 150 HA -0.01 0.12 0.40 -0.75 4.34 4.09 3m1aC1 ALA 150 HB3 -0.05 0.02 -0.01 -0.04 1.41 1.33 3m1aC1 TYR 151 H -0.12 0.09 -0.18 -0.55 8.29 7.52 3m1aC1 TYR 151 HA -0.28 0.06 0.41 -0.75 4.56 3.99 3m1aC1 TYR 151 HB2 -0.47 0.09 0.23 -0.04 3.06 2.87 3m1aC1 TYR 151 HB3 -1.08 0.03 0.21 -0.04 2.98 2.10 3m1aC1 TYR 151 HD2 -0.76 -0.00 0.01 -0.04 7.15 6.36 3m1aC1 TYR 151 HE2 -0.28 0.02 -0.01 -0.04 6.85 6.53 3m1aC1 SER 152 H -0.31 0.60 0.00 -0.55 8.46 8.20 3m1aC1 SER 152 HA -0.34 0.07 0.36 -0.75 4.49 3.82 3m1aC1 SER 152 HB2 -0.12 -0.07 0.08 -0.04 3.95 3.80 3m1aC1 SER 152 HB3 -0.12 0.09 -0.05 -0.04 3.93 3.81 3m1aC1 ALA 153 H -0.14 0.50 -0.19 -0.55 8.40 8.03 3m1aC1 ALA 153 HA -0.04 0.02 0.40 -0.75 4.34 3.95 3m1aC1 ALA 153 HB3 0.10 0.00 0.08 -0.04 1.41 1.55 3m1aC1 THR 154 H -0.46 0.51 -0.16 -0.55 8.28 7.63 3m1aC1 THR 154 HA -0.77 0.00 0.50 -0.75 4.39 3.37 3m1aC1 THR 154 HB -0.40 -0.04 -0.04 -0.04 4.32 3.80 3m1aC1 THR 154 HG23 -1.21 0.00 -0.16 -0.04 1.22 -0.19 3m1aC1 LYS 155 H -0.49 0.53 -0.07 -0.55 8.42 7.83 3m1aC1 LYS 155 HA -0.35 0.11 0.41 -0.75 4.32 3.73 3m1aC1 LYS 155 HB2 -0.44 0.11 -0.10 -0.04 1.87 1.40 3m1aC1 LYS 155 HB3 -0.33 -0.12 0.03 -0.04 1.79 1.33 3m1aC1 LYS 155 HG2 -1.20 0.12 -0.01 -0.04 1.46 0.32 3m1aC1 LYS 155 HG3 -0.76 -0.11 -0.16 -0.04 1.46 0.39 3m1aC1 LYS 155 HD2 -0.43 0.01 0.10 -0.04 1.69 1.33 3m1aC1 LYS 155 HD3 -0.66 -0.02 -0.08 -0.04 1.68 0.88 3m1aC1 LYS 155 HE2 -1.31 -0.09 0.00 -0.04 2.99 1.55 3m1aC1 LYS 155 HE3 -0.51 -0.01 -0.06 -0.04 2.99 2.36 3m1aC1 ALA 156 H -0.20 0.70 -0.03 -0.55 8.40 8.32 3m1aC1 ALA 156 HA -0.09 0.22 0.59 -0.75 4.34 4.30 3m1aC1 ALA 156 HB3 -0.06 -0.01 0.02 -0.04 1.41 1.31 3m1aC1 ALA 157 H -0.09 0.47 -0.19 -0.55 8.40 8.04 3m1aC1 ALA 157 HA -0.02 -0.00 0.50 -0.75 4.34 4.07 3m1aC1 ALA 157 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 3m1aC1 LEU 158 H -0.14 0.50 -0.14 -0.55 8.37 8.04 3m1aC1 LEU 158 HA -0.08 -0.02 0.40 -0.75 4.35 3.90 3m1aC1 LEU 158 HB2 -0.14 0.17 0.19 -0.04 1.64 1.82 3m1aC1 LEU 158 HB3 -0.17 0.08 0.20 -0.04 1.64 1.71 3m1aC1 LEU 158 HG -0.09 -0.07 -0.15 -0.04 1.64 1.29 3m1aC1 LEU 158 HD13 -0.08 0.03 0.06 -0.04 0.93 0.90 3m1aC1 LEU 158 HD23 -0.15 -0.03 -0.11 -0.04 0.89 0.57 3m1aC1 GLU 159 H -0.10 0.60 -0.08 -0.55 8.60 8.48 3m1aC1 GLU 159 HA -0.05 0.02 0.49 -0.75 4.29 3.99 3m1aC1 GLU 159 HB2 -0.05 0.15 0.20 -0.04 2.09 2.35 3m1aC1 GLU 159 HB3 -0.03 -0.07 0.02 -0.04 1.99 1.87 3m1aC1 GLU 159 HG2 -0.07 -0.06 0.04 -0.04 2.34 2.20 3m1aC1 GLU 159 HG3 -0.10 0.15 0.05 -0.04 2.34 2.40 3m1aC1 GLN 160 H -0.04 0.58 -0.13 -0.55 8.47 8.33 3m1aC1 GLN 160 HA -0.01 0.01 0.55 -0.75 4.36 4.16 3m1aC1 GLN 160 HB2 -0.02 0.07 0.15 -0.04 2.15 2.31 3m1aC1 GLN 160 HB3 -0.01 -0.06 0.06 -0.04 2.02 1.97 3m1aC1 GLN 160 HG2 -0.02 0.22 0.07 -0.04 2.40 2.63 3m1aC1 GLN 160 HG3 -0.00 -0.06 0.01 -0.04 2.39 2.30 3m1aC1 GLN 160 HE21 0.00 -0.02 -0.05 -0.04 6.97 6.86 3m1aC1 GLN 160 HE22 -0.01 0.08 -0.01 -0.04 7.69 7.70 3m1aC1 LEU 161 H -0.03 0.68 0.02 -0.55 8.37 8.50 3m1aC1 LEU 161 HA -0.01 0.00 0.56 -0.75 4.35 4.15 3m1aC1 LEU 161 HB2 -0.04 0.13 0.15 -0.04 1.64 1.84 3m1aC1 LEU 161 HB3 -0.02 -0.03 0.01 -0.04 1.64 1.55 3m1aC1 LEU 161 HG -0.03 0.10 0.06 -0.04 1.64 1.73 3m1aC1 LEU 161 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.78 3m1aC1 LEU 161 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 3m1aC1 SER 162 H -0.03 0.48 -0.32 -0.55 8.46 8.04 3m1aC1 SER 162 HA -0.02 0.00 0.39 -0.75 4.49 4.11 3m1aC1 SER 162 HB2 -0.03 0.17 0.12 -0.04 3.95 4.17 3m1aC1 SER 162 HB3 -0.02 -0.05 -0.06 -0.04 3.93 3.76 3m1aC1 GLU 163 H -0.01 0.47 -0.02 -0.55 8.60 8.50 3m1aC1 GLU 163 HA -0.00 0.06 0.61 -0.75 4.29 4.19 3m1aC1 GLU 163 HB2 -0.00 0.04 0.19 -0.04 2.09 2.28 3m1aC1 GLU 163 HB3 0.00 -0.04 -0.03 -0.04 1.99 1.88 3m1aC1 GLU 163 HG2 0.00 -0.02 0.05 -0.04 2.34 2.33 3m1aC1 GLU 163 HG3 -0.00 0.14 0.03 -0.04 2.34 2.47 3m1aC1 GLY 164 H -0.00 0.53 -0.07 -0.55 8.43 8.34 3m1aC1 GLY 164 HA2 0.00 -0.00 0.44 -0.51 4.01 3.94 3m1aC1 GLY 164 HA3 0.00 0.05 0.30 -0.51 4.01 3.85 3m1aC1 LEU 165 H 0.00 0.59 -0.07 -0.55 8.37 8.34 3m1aC1 LEU 165 HA 0.02 -0.00 0.37 -0.75 4.35 3.98 3m1aC1 LEU 165 HB2 -0.00 -0.00 0.08 -0.04 1.64 1.68 3m1aC1 LEU 165 HB3 -0.00 0.05 0.12 -0.04 1.64 1.76 3m1aC1 LEU 165 HG 0.01 0.03 -0.35 -0.04 1.64 1.29 3m1aC1 LEU 165 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 3m1aC1 LEU 165 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 3m1aC1 ALA 166 H 0.00 0.60 -0.17 -0.55 8.40 8.28 3m1aC1 ALA 166 HA 0.01 0.03 0.37 -0.75 4.34 3.99 3m1aC1 ALA 166 HB3 -0.00 0.03 0.15 -0.04 1.41 1.55 3m1aC1 ASP 167 H 0.00 0.45 -0.18 -0.55 8.40 8.12 3m1aC1 ASP 167 HA -0.01 -0.01 0.46 -0.75 4.63 4.32 3m1aC1 ASP 167 HB2 0.00 0.02 0.16 -0.04 2.71 2.85 3m1aC1 ASP 167 HB3 0.00 0.12 0.13 -0.04 2.70 2.92 3m1aC1 GLU 168 H 0.02 0.39 -0.27 -0.55 8.60 8.19 3m1aC1 GLU 168 HA 0.01 0.02 0.45 -0.75 4.29 4.02 3m1aC1 GLU 168 HB2 0.05 0.11 0.14 -0.04 2.09 2.35 3m1aC1 GLU 168 HB3 0.08 -0.06 0.04 -0.04 1.99 2.01 3m1aC1 GLU 168 HG2 0.03 -0.07 0.00 -0.04 2.34 2.26 3m1aC1 GLU 168 HG3 0.02 0.09 0.01 -0.04 2.34 2.42 3m1aC1 VAL 169 H 0.05 0.39 -0.08 -0.55 8.24 8.05 3m1aC1 VAL 169 HA 0.37 0.18 0.88 -0.75 4.13 4.81 3m1aC1 VAL 169 HB 0.20 -0.04 0.05 -0.04 2.12 2.29 3m1aC1 VAL 169 HG13 0.13 -0.01 -0.12 -0.04 0.97 0.92 3m1aC1 VAL 169 HG23 0.04 0.10 -0.18 -0.04 0.95 0.87 3m1aC1 ALA 170 H 0.01 0.41 0.02 -0.55 8.40 8.29 3m1aC1 ALA 170 HA 0.00 0.13 0.53 -0.75 4.34 4.25 3m1aC1 ALA 170 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 3m1aC1 PRO 171 HA -0.15 0.04 0.42 -0.51 4.44 4.24 3m1aC1 PRO 171 HB2 -0.77 0.05 -0.07 -0.04 2.28 1.45 3m1aC1 PRO 171 HB3 -0.28 -0.05 0.09 -0.04 2.02 1.74 3m1aC1 PRO 171 HG2 -0.31 0.08 0.02 -0.04 2.03 1.77 3m1aC1 PRO 171 HG3 -0.17 -0.04 0.03 -0.04 2.03 1.81 3m1aC1 PRO 171 HD2 -0.22 0.20 -0.44 -0.04 3.68 3.18 3m1aC1 PRO 171 HD3 -0.10 0.16 -0.13 -0.04 3.65 3.53 3m1aC1 PHE 172 H -0.08 0.55 -0.46 -0.55 8.34 7.81 3m1aC1 PHE 172 HA -0.01 0.12 0.72 -0.75 4.62 4.70 3m1aC1 PHE 172 HB2 -0.02 0.08 0.11 -0.04 3.15 3.28 3m1aC1 PHE 172 HB3 -0.02 0.02 0.18 -0.04 3.06 3.20 3m1aC1 PHE 172 HD2 -0.01 0.02 0.08 -0.04 7.28 7.33 3m1aC1 PHE 172 HE2 -0.01 -0.01 0.00 -0.04 7.38 7.32 3m1aC1 PHE 172 HZ -0.01 -0.08 -0.00 -0.04 7.32 7.18 3m1aC1 GLY 173 H 0.03 0.40 -0.19 -0.55 8.43 8.13 3m1aC1 GLY 173 HA2 0.02 -0.02 0.29 -0.51 4.01 3.79 3m1aC1 GLY 173 HA3 0.04 0.20 0.50 -0.51 4.01 4.24 3m1aC1 ILE 174 H 0.09 0.21 -0.25 -0.55 8.25 7.74 3m1aC1 ILE 174 HA 0.00 0.19 0.56 -0.75 4.18 4.18 3m1aC1 ILE 174 HB 0.07 -0.07 -0.09 -0.04 1.89 1.76 3m1aC1 ILE 174 HG12 -0.00 0.04 -0.37 -0.04 1.49 1.12 3m1aC1 ILE 174 HG13 0.08 0.04 -0.41 -0.04 1.21 0.88 3m1aC1 ILE 174 HG23 -0.02 -0.03 -0.34 -0.04 0.93 0.50 3m1aC1 ILE 174 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.80 3m1aC1 LYS 175 H -0.03 0.80 0.42 -0.55 8.42 9.05 3m1aC1 LYS 175 HA -0.01 0.11 0.79 -0.75 4.32 4.46 3m1aC1 LYS 175 HB2 -0.05 -0.06 0.21 -0.04 1.87 1.92 3m1aC1 LYS 175 HB3 -0.02 -0.02 -0.00 -0.04 1.79 1.71 3m1aC1 LYS 175 HG2 -0.01 -0.01 0.00 -0.04 1.46 1.40 3m1aC1 LYS 175 HG3 -0.01 0.11 -0.02 -0.04 1.46 1.49 3m1aC1 LYS 175 HD2 -0.03 -0.08 0.04 -0.04 1.69 1.58 3m1aC1 LYS 175 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.65 3m1aC1 LYS 175 HE2 0.00 -0.00 0.05 -0.04 2.99 2.99 3m1aC1 LYS 175 HE3 -0.00 -0.02 0.05 -0.04 2.99 2.97 3m1aC1 VAL 176 H -0.01 0.28 0.15 -0.55 8.24 8.11 3m1aC1 VAL 176 HA -0.04 0.19 0.97 -0.75 4.13 4.50 3m1aC1 VAL 176 HB -0.01 -0.02 0.17 -0.04 2.12 2.22 3m1aC1 VAL 176 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.85 3m1aC1 VAL 176 HG23 -0.01 -0.00 -0.26 -0.04 0.95 0.64 3m1aC1 LEU 177 H -0.04 0.74 0.35 -0.55 8.37 8.88 3m1aC1 LEU 177 HA -0.00 0.35 1.00 -0.75 4.35 4.94 3m1aC1 LEU 177 HB2 -0.01 0.10 -0.21 -0.04 1.64 1.48 3m1aC1 LEU 177 HB3 -0.02 -0.10 0.04 -0.04 1.64 1.52 3m1aC1 LEU 177 HG 0.03 -0.12 -0.48 -0.04 1.64 1.03 3m1aC1 LEU 177 HD13 0.03 0.03 -0.30 -0.04 0.93 0.65 3m1aC1 LEU 177 HD23 0.04 -0.03 -0.15 -0.04 0.89 0.71 3m1aC1 ILE 178 H 0.01 0.95 0.33 -0.55 8.25 8.99 3m1aC1 ILE 178 HA -0.01 0.15 0.91 -0.75 4.18 4.48 3m1aC1 ILE 178 HB 0.01 -0.00 0.19 -0.04 1.89 2.05 3m1aC1 ILE 178 HG12 -0.02 -0.02 -0.01 -0.04 1.49 1.39 3m1aC1 ILE 178 HG13 -0.01 0.07 -0.08 -0.04 1.21 1.14 3m1aC1 ILE 178 HG23 -0.02 -0.03 -0.12 -0.04 0.93 0.72 3m1aC1 ILE 178 HD13 -0.01 -0.03 -0.05 -0.04 0.88 0.75 3m1aC1 VAL 179 H 0.03 0.65 0.32 -0.55 8.24 8.69 3m1aC1 VAL 179 HA 0.09 0.19 0.72 -0.75 4.13 4.38 3m1aC1 VAL 179 HB 0.14 -0.05 0.06 -0.04 2.12 2.23 3m1aC1 VAL 179 HG13 0.29 -0.01 -0.16 -0.04 0.97 1.05 3m1aC1 VAL 179 HG23 0.09 0.04 -0.21 -0.04 0.95 0.82 3m1aC1 GLU 180 H 0.10 0.76 0.16 -0.55 8.60 9.07 3m1aC1 GLU 180 HA 0.04 0.19 0.76 -0.75 4.29 4.52 3m1aC1 GLU 180 HB2 0.09 -0.08 -0.01 -0.04 2.09 2.06 3m1aC1 GLU 180 HB3 0.09 -0.09 -0.42 -0.04 1.99 1.53 3m1aC1 GLU 180 HG2 0.01 0.03 -0.26 -0.04 2.34 2.07 3m1aC1 GLU 180 HG3 0.04 0.02 -0.67 -0.04 2.34 1.69 3m1aC1 PRO 181 HA -0.00 0.08 0.65 -0.51 4.44 4.65 3m1aC1 PRO 181 HB2 -0.65 0.17 0.02 -0.04 2.28 1.77 3m1aC1 PRO 181 HB3 -0.01 -0.03 0.01 -0.04 2.02 1.95 3m1aC1 PRO 181 HG2 -0.07 0.06 0.04 -0.04 2.03 2.02 3m1aC1 PRO 181 HG3 0.13 0.04 -0.03 -0.04 2.03 2.13 3m1aC1 PRO 181 HD2 0.03 0.25 -0.22 -0.04 3.68 3.69 3m1aC1 PRO 181 HD3 0.14 0.11 -0.43 -0.04 3.65 3.43 3m1aC1 GLY 182 H -0.20 0.24 0.19 -0.55 8.43 8.11 3m1aC1 GLY 182 HA2 0.28 0.14 0.79 -0.51 4.01 4.71 3m1aC1 GLY 182 HA3 0.04 -0.11 0.44 -0.51 4.01 3.86 3m1aC1 ALA 183 H -0.02 0.08 0.13 -0.55 8.40 8.04 3m1aC1 ALA 183 HA -0.17 0.15 0.63 -0.75 4.34 4.20 3m1aC1 ALA 183 HB3 0.01 0.05 0.01 -0.04 1.41 1.44 3m1aC1 PHE 184 H -0.03 0.26 0.18 -0.55 8.34 8.20 3m1aC1 PHE 184 HA -0.00 -0.12 1.03 -0.75 4.62 4.77 3m1aC1 PHE 184 HB2 -0.01 0.02 0.01 -0.04 3.15 3.13 3m1aC1 PHE 184 HB3 0.00 0.10 -0.02 -0.04 3.06 3.10 3m1aC1 PHE 184 HD2 -0.13 -0.11 -0.10 -0.04 7.28 6.90 3m1aC1 PHE 184 HE2 -0.79 -0.00 -0.11 -0.04 7.38 6.44 3m1aC1 PHE 184 HZ -0.74 0.03 -0.08 -0.04 7.32 6.48 3m1aC1 ARG 185 H 0.20 0.55 0.25 -0.55 8.46 8.91 3m1aC1 ARG 185 HA 0.10 0.07 0.61 -0.75 4.34 4.37 3m1aC1 THR 186 H 0.09 0.18 0.16 -0.55 8.28 8.17 3m1aC1 THR 186 HA 0.16 0.23 0.69 -0.75 4.39 4.71 3m1aC1 THR 186 HB 0.10 -0.04 -0.11 -0.04 4.32 4.22 3m1aC1 THR 186 HG23 0.12 0.04 -0.04 -0.04 1.22 1.29 3m1aC1 ASN 187 H 0.08 0.06 -0.30 -0.55 8.53 7.83 3m1aC1 ASN 187 HA 0.02 0.12 0.22 -0.75 4.76 4.36 3m1aC1 ASN 187 HB2 0.03 -0.05 0.11 -0.04 2.88 2.92 3m1aC1 ASN 187 HB3 -0.02 -0.04 0.12 -0.04 2.79 2.80 3m1aC1 ASN 187 HD21 -0.01 0.04 -0.02 -0.04 7.03 7.00 3m1aC1 ASN 187 HD22 -0.02 -0.02 -0.02 -0.04 7.74 7.64 3m1aC1 LEU 188 H -0.13 0.02 0.05 -0.55 8.37 7.76 3m1aC1 LEU 188 HA -0.13 0.24 0.74 -0.75 4.35 4.45 3m1aC1 PHE 189 H -0.04 -0.04 -0.09 -0.55 8.34 7.62 3m1aC1 PHE 189 HA 0.03 0.20 0.34 -0.75 4.62 4.44 3m1aC1 PHE 189 HB2 0.04 0.00 0.01 -0.04 3.15 3.17 3m1aC1 PHE 189 HB3 0.04 0.04 0.03 -0.04 3.06 3.13 3m1aC1 PHE 189 HD2 0.01 0.04 -0.12 -0.04 7.28 7.17 3m1aC1 PHE 189 HE2 -0.01 -0.00 -0.10 -0.04 7.38 7.23 3m1aC1 PHE 189 HZ -0.01 0.05 -0.07 -0.04 7.32 7.25 3m1aC1 GLY 190 H 0.09 0.16 -0.49 -0.55 8.43 7.65 3m1aC1 GLY 190 HA2 0.08 0.15 0.32 -0.51 4.01 4.05 3m1aC1 GLY 190 HA3 0.09 0.11 0.60 -0.51 4.01 4.30 3m1aC1 LYS 191 H 0.09 0.25 0.22 -0.55 8.42 8.43 3m1aC1 LYS 191 HA 0.12 0.08 0.86 -0.75 4.32 4.63 3m1aC1 GLY 192 H 0.11 0.09 0.14 -0.55 8.43 8.22 3m1aC1 GLY 192 HA2 0.08 0.06 0.57 -0.51 4.01 4.21 3m1aC1 GLY 192 HA3 0.09 0.07 0.36 -0.51 4.01 4.02 3m1aC1 ALA 193 H 0.06 0.09 0.23 -0.55 8.40 8.23 3m1aC1 ALA 193 HA 0.07 0.11 0.53 -0.75 4.34 4.29 3m1aC1 ALA 193 HB3 0.04 0.01 0.13 -0.04 1.41 1.55 3m1aC1 ALA 194 H 0.08 0.24 0.23 -0.55 8.40 8.40 3m1aC1 ALA 194 HA -0.08 0.24 0.89 -0.75 4.34 4.64 3m1aC1 ALA 194 HB3 0.03 0.02 -0.04 -0.04 1.41 1.37 3m1aC1 TYR 195 H -0.22 0.67 0.27 -0.55 8.29 8.46 3m1aC1 TYR 195 HA -0.05 0.19 0.96 -0.75 4.56 4.91 3m1aC1 TYR 195 HB2 -0.07 0.02 -0.03 -0.04 3.06 2.93 3m1aC1 TYR 195 HB3 -0.14 -0.03 0.11 -0.04 2.98 2.88 3m1aC1 TYR 195 HD2 -0.03 -0.01 -0.09 -0.04 7.15 6.97 3m1aC1 TYR 195 HE2 0.00 -0.02 -0.07 -0.04 6.85 6.72 3m1aC1 PHE 196 H -0.49 0.25 0.10 -0.55 8.34 7.65 3m1aC1 PHE 196 HA -0.19 0.21 1.09 -0.75 4.62 4.97 3m1aC1 PHE 196 HB2 -0.19 -0.01 0.09 -0.04 3.15 3.01 3m1aC1 PHE 196 HB3 -0.12 0.06 0.01 -0.04 3.06 2.97 3m1aC1 PHE 196 HD2 -0.06 -0.01 -0.09 -0.04 7.28 7.08 3m1aC1 PHE 196 HE2 0.00 0.03 -0.11 -0.04 7.38 7.26 3m1aC1 PHE 196 HZ 0.00 0.08 -0.17 -0.04 7.32 7.20 3m1aC1 SER 197 H -0.09 0.70 0.34 -0.55 8.46 8.86 3m1aC1 SER 197 HA -0.08 0.00 0.52 -0.75 4.49 4.18 3m1aC1 SER 197 HB2 0.03 -0.08 0.30 -0.04 3.95 4.15 3m1aC1 SER 197 HB3 0.05 0.09 0.07 -0.04 3.93 4.09 3m1aC1 GLU 198 H 0.03 0.09 0.18 -0.55 8.60 8.35 3m1aC1 GLU 198 HA 0.02 0.07 0.55 -0.75 4.29 4.17 3m1aC1 GLU 198 HB2 0.04 0.05 0.17 -0.04 2.09 2.30 3m1aC1 GLU 198 HB3 0.05 -0.04 0.10 -0.04 1.99 2.06 3m1aC1 GLU 198 HG2 0.05 -0.05 -0.28 -0.04 2.34 2.02 3m1aC1 GLU 198 HG3 0.03 0.05 0.02 -0.04 2.34 2.40 3m1aC1 GLU 199 H 0.03 0.22 0.15 -0.55 8.60 8.45 3m1aC1 GLU 199 HA 0.08 0.05 0.86 -0.75 4.29 4.53 3m1aC1 GLU 199 HB2 0.04 0.04 0.17 -0.04 2.09 2.30 3m1aC1 GLU 199 HB3 0.07 -0.05 -0.06 -0.04 1.99 1.90 3m1aC1 GLU 199 HG2 0.07 -0.11 -0.10 -0.04 2.34 2.16 3m1aC1 GLU 199 HG3 0.05 0.18 -0.10 -0.04 2.34 2.42 3m1aC1 ASN 200 H 0.14 0.09 0.04 -0.55 8.53 8.25 3m1aC1 ASN 200 HA 0.05 0.34 0.91 -0.75 4.76 5.31 3m1aC1 ASN 200 HB2 0.05 0.11 0.14 -0.04 2.88 3.14 3m1aC1 ASN 200 HB3 0.08 0.04 -0.02 -0.04 2.79 2.85 3m1aC1 ASN 200 HD21 0.24 0.02 -0.03 -0.04 7.03 7.21 3m1aC1 ASN 200 HD22 0.15 0.06 -0.02 -0.04 7.74 7.89 3m1aC1 PRO 201 HA 0.02 0.06 0.23 -0.51 4.44 4.23 3m1aC1 PRO 201 HB2 -0.01 0.06 0.03 -0.04 2.28 2.32 3m1aC1 PRO 201 HB3 0.00 0.09 0.11 -0.04 2.02 2.17 3m1aC1 PRO 201 HG2 0.01 0.10 0.10 -0.04 2.03 2.20 3m1aC1 PRO 201 HG3 0.01 0.09 0.12 -0.04 2.03 2.21 3m1aC1 PRO 201 HD2 0.02 0.09 0.17 -0.04 3.68 3.92 3m1aC1 PRO 201 HD3 0.03 0.16 0.27 -0.04 3.65 4.07 3m1aC1 ALA 202 H -0.04 0.11 -0.19 -0.55 8.40 7.74 3m1aC1 ALA 202 HA -0.16 0.14 0.48 -0.75 4.34 4.05 3m1aC1 ALA 202 HB3 -0.34 0.01 0.05 -0.04 1.41 1.08 3m1aC1 TYR 203 H 0.06 0.43 -0.20 -0.55 8.29 8.03 3m1aC1 TYR 203 HA 0.04 0.26 1.00 -0.75 4.56 5.10 3m1aC1 TYR 203 HB2 0.05 0.03 0.07 -0.04 3.06 3.17 3m1aC1 TYR 203 HB3 0.06 -0.12 0.15 -0.04 2.98 3.03 3m1aC1 TYR 203 HD2 0.06 0.01 0.01 -0.04 7.15 7.19 3m1aC1 TYR 203 HE2 0.06 0.07 -0.02 -0.04 6.85 6.92 3m1aC1 ALA 204 H 0.08 0.36 -0.03 -0.55 8.40 8.26 3m1aC1 ALA 204 HA 0.09 -0.03 0.18 -0.75 4.34 3.82 3m1aC1 ALA 204 HB3 0.04 0.06 -0.07 -0.04 1.41 1.40 3m1aC1 GLU 205 H 0.04 0.19 -0.22 -0.55 8.60 8.06 3m1aC1 GLU 205 HA 0.03 0.10 0.34 -0.75 4.29 4.01 3m1aC1 LYS 206 H 0.09 0.13 -0.22 -0.55 8.42 7.86 3m1aC1 LYS 206 HA 0.07 0.16 0.61 -0.75 4.32 4.41 3m1aC1 LYS 206 HB2 0.16 0.02 0.17 -0.04 1.87 2.19 3m1aC1 LYS 206 HB3 0.13 -0.11 0.04 -0.04 1.79 1.81 3m1aC1 LYS 206 HG2 0.07 -0.01 -0.02 -0.04 1.46 1.46 3m1aC1 LYS 206 HG3 0.11 0.02 0.06 -0.04 1.46 1.60 3m1aC1 LYS 206 HD2 0.09 -0.09 0.06 -0.04 1.69 1.71 3m1aC1 LYS 206 HD3 0.06 0.06 0.02 -0.04 1.68 1.78 3m1aC1 LYS 206 HE2 0.04 0.04 0.00 -0.04 2.99 3.04 3m1aC1 LYS 206 HE3 0.07 0.00 0.02 -0.04 2.99 3.04 3m1aC1 VAL 207 H 0.13 0.67 0.08 -0.55 8.24 8.57 3m1aC1 VAL 207 HA 0.12 0.07 0.27 -0.75 4.13 3.84 3m1aC1 VAL 207 HB 0.12 0.08 -0.05 -0.04 2.12 2.23 3m1aC1 VAL 207 HG13 0.09 -0.01 -0.16 -0.04 0.97 0.86 3m1aC1 VAL 207 HG23 0.09 -0.05 -0.02 -0.04 0.95 0.93 3m1aC1 GLY 208 H 0.07 0.50 -0.17 -0.55 8.43 8.29 3m1aC1 GLY 208 HA2 0.03 -0.04 0.35 -0.51 4.01 3.84 3m1aC1 GLY 208 HA3 0.03 0.20 0.30 -0.51 4.01 4.03 3m1aC1 PRO 209 HA 0.00 0.04 0.46 -0.51 4.44 4.43 3m1aC1 PRO 209 HB2 -0.01 0.07 -0.00 -0.04 2.28 2.30 3m1aC1 PRO 209 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 3m1aC1 PRO 209 HG2 0.00 0.11 0.10 -0.04 2.03 2.20 3m1aC1 PRO 209 HG3 -0.00 0.01 0.06 -0.04 2.03 2.05 3m1aC1 PRO 209 HD2 0.04 0.17 -0.28 -0.04 3.68 3.57 3m1aC1 PRO 209 HD3 0.02 0.12 0.05 -0.04 3.65 3.80 3m1aC1 THR 210 H 0.07 0.32 -0.47 -0.55 8.28 7.65 3m1aC1 THR 210 HA 0.05 0.04 0.46 -0.75 4.39 4.19 3m1aC1 THR 210 HB 0.15 0.08 0.12 -0.04 4.32 4.62 3m1aC1 THR 210 HG23 0.10 -0.04 -0.12 -0.04 1.22 1.12 3m1aC1 ARG 211 H 0.09 0.48 -0.07 -0.55 8.46 8.41 3m1aC1 ARG 211 HA 0.26 0.00 0.42 -0.75 4.34 4.26 3m1aC1 ARG 211 HB2 0.08 0.00 0.09 -0.04 1.90 2.03 3m1aC1 ARG 211 HB3 -0.01 0.17 0.13 -0.04 1.80 2.04 3m1aC1 ARG 211 HG2 -0.26 0.00 -0.11 -0.04 1.67 1.26 3m1aC1 ARG 211 HG3 -0.43 0.00 -0.01 -0.04 1.67 1.19 3m1aC1 ARG 211 HD2 0.12 -0.03 -0.04 -0.04 3.22 3.23 3m1aC1 ARG 211 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.11 3m1aC1 GLN 212 H 0.01 0.40 -0.20 -0.55 8.47 8.13 3m1aC1 GLN 212 HA -0.03 0.06 0.42 -0.75 4.36 4.06 3m1aC1 GLN 212 HB2 -0.00 0.08 0.15 -0.04 2.15 2.33 3m1aC1 GLN 212 HB3 -0.01 0.05 0.03 -0.04 2.02 2.04 3m1aC1 GLN 212 HG2 -0.03 -0.06 -0.01 -0.04 2.40 2.26 3m1aC1 GLN 212 HG3 -0.02 -0.01 -0.04 -0.04 2.39 2.28 3m1aC1 GLN 212 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.87 3m1aC1 GLN 212 HE22 -0.04 -0.02 -0.04 -0.04 7.69 7.55 3m1aC1 LEU 213 H 0.02 0.54 -0.11 -0.55 8.37 8.27 3m1aC1 LEU 213 HA 0.03 0.01 0.39 -0.75 4.35 4.02 3m1aC1 LEU 213 HB2 0.00 0.17 0.21 -0.04 1.64 1.98 3m1aC1 LEU 213 HB3 0.02 0.06 -0.00 -0.04 1.64 1.67 3m1aC1 LEU 213 HG 0.02 0.00 0.01 -0.04 1.64 1.64 3m1aC1 LEU 213 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.78 3m1aC1 LEU 213 HD23 0.12 -0.02 0.03 -0.04 0.89 0.98 3m1aC1 VAL 214 H 0.09 0.39 -0.36 -0.55 8.24 7.80 3m1aC1 VAL 214 HA 0.08 0.03 0.46 -0.75 4.13 3.95 3m1aC1 VAL 214 HB 0.21 0.15 0.11 -0.04 2.12 2.56 3m1aC1 VAL 214 HG13 0.22 -0.02 -0.11 -0.04 0.97 1.02 3m1aC1 VAL 214 HG23 0.12 -0.03 -0.04 -0.04 0.95 0.96 3m1aC1 GLN 215 H 0.06 0.26 -0.39 -0.55 8.47 7.86 3m1aC1 GLN 215 HA 0.09 0.08 0.58 -0.75 4.36 4.36 3m1aC1 GLN 215 HB2 -0.04 0.08 0.10 -0.04 2.15 2.25 3m1aC1 GLN 215 HB3 -0.04 -0.07 -0.01 -0.04 2.02 1.87 3m1aC1 GLN 215 HG2 -0.02 -0.04 -0.08 -0.04 2.40 2.21 3m1aC1 GLN 215 HG3 -0.05 0.14 -0.03 -0.04 2.39 2.41 3m1aC1 GLN 215 HE21 -0.81 -0.03 -0.06 -0.04 6.97 6.03 3m1aC1 GLN 215 HE22 -1.65 -0.03 -0.08 -0.04 7.69 5.89 3m1aC1 GLY 216 H 0.02 0.58 -0.01 -0.55 8.43 8.48 3m1aC1 GLY 216 HA2 0.02 0.03 0.15 -0.51 4.01 3.71 3m1aC1 GLY 216 HA3 0.03 0.19 0.73 -0.51 4.01 4.44 3m1aC1 PRO 222 HA 0.07 -0.07 0.12 -0.51 4.44 4.04 3m1aC1 PRO 222 HB2 0.03 -0.03 0.18 -0.04 2.28 2.42 3m1aC1 PRO 222 HB3 0.04 0.00 0.07 -0.04 2.02 2.09 3m1aC1 PRO 222 HG2 0.01 -0.01 0.02 -0.04 2.03 2.00 3m1aC1 PRO 222 HG3 0.02 0.02 -0.04 -0.04 2.03 1.99 3m1aC1 PRO 222 HD2 0.01 -0.03 0.16 -0.04 3.68 3.78 3m1aC1 PRO 222 HD3 0.02 0.02 0.51 -0.04 3.65 4.15 3m1aC1 GLY 223 H 0.12 0.33 0.29 -0.55 8.43 8.62 3m1aC1 GLY 223 HA2 0.15 0.10 0.79 -0.51 4.01 4.54 3m1aC1 GLY 223 HA3 0.41 0.07 0.36 -0.51 4.01 4.34 3m1aC1 ASP 224 H 0.13 0.18 0.13 -0.55 8.40 8.30 3m1aC1 ASP 224 HA 0.07 0.24 0.94 -0.75 4.63 5.13 3m1aC1 ASP 224 HB2 0.06 0.13 0.08 -0.04 2.71 2.93 3m1aC1 ASP 224 HB3 0.04 -0.02 0.23 -0.04 2.70 2.91 3m1aC1 PRO 225 HA -0.85 0.06 0.25 -0.51 4.44 3.38 3m1aC1 PRO 225 HB2 -0.22 0.08 -0.06 -0.04 2.28 2.03 3m1aC1 PRO 225 HB3 -0.36 0.04 0.01 -0.04 2.02 1.67 3m1aC1 PRO 225 HG2 0.25 0.03 0.05 -0.04 2.03 2.32 3m1aC1 PRO 225 HG3 -0.01 0.15 0.04 -0.04 2.03 2.17 3m1aC1 PRO 225 HD2 0.11 0.07 0.19 -0.04 3.68 4.01 3m1aC1 PRO 225 HD3 0.07 0.31 0.25 -0.04 3.65 4.25 3m1aC1 ALA 226 H 0.03 0.10 -0.21 -0.55 8.40 7.77 3m1aC1 ALA 226 HA -0.04 0.18 0.50 -0.75 4.34 4.23 3m1aC1 ALA 226 HB3 0.09 0.03 0.03 -0.04 1.41 1.52 3m1aC1 LYS 227 H 0.01 0.06 -0.11 -0.55 8.42 7.82 3m1aC1 LYS 227 HA 0.02 0.12 0.46 -0.75 4.32 4.17 3m1aC1 ALA 228 H -0.06 0.45 -0.18 -0.55 8.40 8.07 3m1aC1 ALA 228 HA 0.09 0.02 0.38 -0.75 4.34 4.08 3m1aC1 ALA 228 HB3 -0.17 0.01 0.01 -0.04 1.41 1.22 3m1aC1 ALA 229 H 0.04 0.52 -0.19 -0.55 8.40 8.23 3m1aC1 ALA 229 HA 0.03 0.00 0.33 -0.75 4.34 3.96 3m1aC1 ALA 229 HB3 -0.11 0.01 -0.00 -0.04 1.41 1.26 3m1aC1 ALA 230 H 0.01 0.47 -0.22 -0.55 8.40 8.12 3m1aC1 ALA 230 HA -0.01 0.08 0.48 -0.75 4.34 4.14 3m1aC1 ALA 230 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 3m1aC1 ALA 231 H 0.06 0.40 -0.27 -0.55 8.40 8.04 3m1aC1 ALA 231 HA 0.05 0.03 0.38 -0.75 4.34 4.05 3m1aC1 ALA 231 HB3 0.08 0.01 0.08 -0.04 1.41 1.54 3m1aC1 ILE 232 H 0.10 0.42 -0.16 -0.55 8.25 8.07 3m1aC1 ILE 232 HA 0.10 0.04 0.43 -0.75 4.18 3.99 3m1aC1 ILE 232 HB 0.09 0.17 0.08 -0.04 1.89 2.19 3m1aC1 ILE 232 HG12 0.13 -0.01 -0.07 -0.04 1.49 1.50 3m1aC1 ILE 232 HG13 0.20 0.06 -0.03 -0.04 1.21 1.40 3m1aC1 ILE 232 HG23 0.15 0.00 -0.23 -0.04 0.93 0.81 3m1aC1 ILE 232 HD13 0.03 -0.03 -0.12 -0.04 0.88 0.73 3m1aC1 ARG 233 H 0.07 0.35 -0.28 -0.55 8.46 8.05 3m1aC1 ARG 233 HA 0.18 0.05 0.30 -0.75 4.34 4.12 3m1aC1 ARG 233 HB2 0.02 0.07 0.11 -0.04 1.90 2.06 3m1aC1 ARG 233 HB3 0.06 0.01 -0.02 -0.04 1.80 1.81 3m1aC1 ARG 233 HG2 0.04 -0.04 -0.06 -0.04 1.67 1.57 3m1aC1 ARG 233 HG3 -0.03 0.24 0.06 -0.04 1.67 1.90 3m1aC1 ARG 233 HD2 -0.26 -0.06 -0.21 -0.04 3.22 2.66 3m1aC1 ARG 233 HD3 -0.09 -0.04 -0.07 -0.04 3.22 2.98 3m1aC1 LEU 234 H 0.05 0.55 -0.14 -0.55 8.37 8.28 3m1aC1 LEU 234 HA 0.04 0.02 0.44 -0.75 4.35 4.10 3m1aC1 LEU 234 HB2 0.04 0.12 0.14 -0.04 1.64 1.90 3m1aC1 LEU 234 HB3 0.04 0.06 0.10 -0.04 1.64 1.80 3m1aC1 LEU 234 HG 0.03 -0.02 0.00 -0.04 1.64 1.61 3m1aC1 LEU 234 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 3m1aC1 LEU 234 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.81 3m1aC1 ALA 235 H 0.06 0.62 -0.10 -0.55 8.40 8.43 3m1aC1 ALA 235 HA 0.04 -0.03 0.38 -0.75 4.34 3.97 3m1aC1 ALA 235 HB3 0.05 0.01 0.06 -0.04 1.41 1.50 3m1aC1 LEU 236 H 0.07 0.41 -0.33 -0.55 8.37 7.97 3m1aC1 LEU 236 HA 0.02 0.06 0.43 -0.75 4.35 4.11 3m1aC1 LEU 236 HB2 0.11 0.05 0.05 -0.04 1.64 1.81 3m1aC1 LEU 236 HB3 0.03 -0.03 -0.04 -0.04 1.64 1.57 3m1aC1 LEU 236 HG 0.06 0.13 -0.07 -0.04 1.64 1.72 3m1aC1 LEU 236 HD13 0.02 -0.05 -0.16 -0.04 0.93 0.69 3m1aC1 LEU 236 HD23 -0.04 -0.00 -0.14 -0.04 0.89 0.66 3m1aC1 ASP 237 H 0.05 0.34 -0.21 -0.55 8.40 8.04 3m1aC1 ASP 237 HA 0.04 0.06 0.48 -0.75 4.63 4.46 3m1aC1 ASP 237 HB2 0.05 0.03 0.07 -0.04 2.71 2.82 3m1aC1 ASP 237 HB3 0.04 -0.03 0.11 -0.04 2.70 2.77 3m1aC1 THR 238 H 0.03 0.38 -0.24 -0.55 8.28 7.90 3m1aC1 THR 238 HA 0.02 -0.09 0.31 -0.75 4.39 3.88 3m1aC1 THR 238 HB 0.02 0.16 -0.18 -0.04 4.32 4.28 3m1aC1 THR 238 HG23 0.02 -0.08 -0.03 -0.04 1.22 1.08 3m1aC1 GLU 239 H 0.01 -0.01 0.11 -0.55 8.60 8.17 3m1aC1 GLU 239 HA 0.01 0.16 0.43 -0.75 4.29 4.14 3m1aC1 LYS 240 H 0.01 -0.00 -0.07 -0.55 8.42 7.80 3m1aC1 LYS 240 HA 0.01 0.18 0.74 -0.75 4.32 4.50 3m1aC1 THR 241 H 0.01 0.29 -0.01 -0.55 8.28 8.02 3m1aC1 THR 241 HA 0.02 0.15 0.46 -0.75 4.39 4.26 3m1aC1 THR 241 HB 0.00 -0.09 0.10 -0.04 4.32 4.29 3m1aC1 THR 241 HG23 0.01 0.02 -0.21 -0.04 1.22 0.99 3m1aC1 PRO 242 HA 0.02 0.01 0.39 -0.51 4.44 4.35 3m1aC1 PRO 242 HB2 0.03 0.03 0.06 -0.04 2.28 2.35 3m1aC1 PRO 242 HB3 0.02 -0.02 0.13 -0.04 2.02 2.11 3m1aC1 PRO 242 HG2 0.03 -0.02 -0.14 -0.04 2.03 1.85 3m1aC1 PRO 242 HG3 0.03 -0.04 0.05 -0.04 2.03 2.03 3m1aC1 PRO 242 HD2 0.02 0.15 0.17 -0.04 3.68 3.98 3m1aC1 PRO 242 HD3 0.02 0.19 0.27 -0.04 3.65 4.09 3m1aC1 LEU 243 H 0.02 0.04 0.20 -0.55 8.37 8.08 3m1aC1 LEU 243 HA 0.01 0.34 0.74 -0.75 4.35 4.69 3m1aC1 LEU 243 HB2 0.01 0.05 0.16 -0.04 1.64 1.82 3m1aC1 LEU 243 HB3 0.01 -0.10 0.14 -0.04 1.64 1.65 3m1aC1 LEU 243 HG 0.01 -0.08 -0.09 -0.04 1.64 1.44 3m1aC1 LEU 243 HD13 -0.00 0.04 0.05 -0.04 0.93 0.99 3m1aC1 LEU 243 HD23 0.01 -0.01 0.03 -0.04 0.89 0.87 3m1aC1 ARG 244 H 0.02 0.08 0.05 -0.55 8.46 8.06 3m1aC1 ARG 244 HA 0.03 0.45 0.99 -0.75 4.34 5.05 3m1aC1 ARG 244 HB2 0.03 -0.05 0.04 -0.04 1.90 1.89 3m1aC1 ARG 244 HB3 0.04 -0.09 -0.14 -0.04 1.80 1.57 3m1aC1 ARG 244 HG2 0.02 0.04 -0.08 -0.04 1.67 1.61 3m1aC1 ARG 244 HG3 0.02 0.03 -0.27 -0.04 1.67 1.40 3m1aC1 ARG 244 HD2 0.03 -0.02 -0.06 -0.04 3.22 3.13 3m1aC1 ARG 244 HD3 0.04 -0.06 -0.10 -0.04 3.22 3.06 3m1aC1 LEU 245 H 0.05 0.59 0.15 -0.55 8.37 8.62 3m1aC1 LEU 245 HA 0.06 0.15 0.78 -0.75 4.35 4.58 3m1aC1 LEU 245 HB2 0.06 0.11 -0.20 -0.04 1.64 1.56 3m1aC1 LEU 245 HB3 0.09 -0.13 0.09 -0.04 1.64 1.65 3m1aC1 LEU 245 HG 0.06 0.09 -0.06 -0.04 1.64 1.69 3m1aC1 LEU 245 HD13 0.10 -0.03 -0.26 -0.04 0.93 0.70 3m1aC1 LEU 245 HD23 0.07 0.04 -0.05 -0.04 0.89 0.91 3m1aC1 ALA 246 H 0.07 0.16 -0.02 -0.55 8.40 8.06 3m1aC1 ALA 246 HA 0.09 0.14 0.75 -0.75 4.34 4.57 3m1aC1 ALA 246 HB3 0.08 -0.01 -0.02 -0.04 1.41 1.42 3m1aC1 LEU 247 H 0.09 0.58 0.07 -0.55 8.37 8.57 3m1aC1 LEU 247 HA 0.09 0.20 0.87 -0.75 4.35 4.76 3m1aC1 LEU 247 HB2 0.12 -0.10 0.02 -0.04 1.64 1.63 3m1aC1 LEU 247 HB3 0.18 -0.06 -0.02 -0.04 1.64 1.70 3m1aC1 LEU 247 HG 0.14 0.08 -0.63 -0.04 1.64 1.20 3m1aC1 LEU 247 HD13 0.27 -0.01 -0.13 -0.04 0.93 1.01 3m1aC1 LEU 247 HD23 0.12 0.04 -0.05 -0.04 0.89 0.96 3m1aC1 GLY 248 H 0.07 0.23 0.01 -0.55 8.43 8.19 3m1aC1 GLY 248 HA2 0.05 0.07 0.36 -0.51 4.01 3.98 3m1aC1 GLY 248 HA3 0.03 0.10 0.49 -0.51 4.01 4.12 3m1aC1 GLY 249 H 0.01 0.22 0.15 -0.55 8.43 8.26 3m1aC1 GLY 249 HA2 -0.02 0.12 0.40 -0.51 4.01 3.99 3m1aC1 GLY 249 HA3 -0.03 0.13 0.35 -0.51 4.01 3.95 3m1aC1 ASP 250 H -0.05 0.13 -0.05 -0.55 8.40 7.88 3m1aC1 ASP 250 HA -0.24 0.11 0.37 -0.75 4.63 4.12 3m1aC1 ASP 250 HB2 -0.11 0.04 0.01 -0.04 2.71 2.61 3m1aC1 ASP 250 HB3 -0.21 0.07 0.10 -0.04 2.70 2.62 3m1aC1 ALA 251 H 0.03 0.14 -0.33 -0.55 8.40 7.70 3m1aC1 ALA 251 HA 0.15 0.01 0.36 -0.75 4.34 4.10 3m1aC1 ALA 251 HB3 0.18 0.05 -0.07 -0.04 1.41 1.53 3m1aC1 VAL 252 H 0.02 0.42 -0.19 -0.55 8.24 7.95 3m1aC1 VAL 252 HA 0.05 0.03 0.35 -0.75 4.13 3.81 3m1aC1 VAL 252 HB -0.01 0.07 0.12 -0.04 2.12 2.26 3m1aC1 VAL 252 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.86 3m1aC1 VAL 252 HG23 0.04 0.05 -0.07 -0.04 0.95 0.92 3m1aC1 ASP 253 H -0.09 0.58 -0.08 -0.55 8.40 8.26 3m1aC1 ASP 253 HA -0.08 0.01 0.40 -0.75 4.63 4.21 3m1aC1 ASP 253 HB2 -0.35 0.05 0.13 -0.04 2.71 2.50 3m1aC1 ASP 253 HB3 -0.27 -0.02 -0.01 -0.04 2.70 2.36 3m1aC1 PHE 254 H -0.15 0.64 -0.10 -0.55 8.34 8.18 3m1aC1 PHE 254 HA -0.10 0.01 0.43 -0.75 4.62 4.21 3m1aC1 PHE 254 HB2 -0.40 0.11 0.19 -0.04 3.15 3.02 3m1aC1 PHE 254 HB3 -0.14 -0.02 -0.06 -0.04 3.06 2.80 3m1aC1 PHE 254 HD2 -0.69 -0.02 -0.09 -0.04 7.28 6.44 3m1aC1 PHE 254 HE2 -0.44 -0.02 -0.05 -0.04 7.38 6.83 3m1aC1 PHE 254 HZ -0.36 0.01 -0.04 -0.04 7.32 6.88 3m1aC1 LEU 255 H 0.15 0.69 -0.04 -0.55 8.37 8.62 3m1aC1 LEU 255 HA 0.17 0.03 0.40 -0.75 4.35 4.19 3m1aC1 LEU 255 HB2 0.10 0.09 0.16 -0.04 1.64 1.95 3m1aC1 LEU 255 HB3 0.11 -0.02 0.01 -0.04 1.64 1.69 3m1aC1 LEU 255 HG 0.22 0.05 0.12 -0.04 1.64 1.99 3m1aC1 LEU 255 HD13 0.12 -0.02 -0.08 -0.04 0.93 0.91 3m1aC1 LEU 255 HD23 0.13 -0.00 0.04 -0.04 0.89 1.01 3m1aC1 THR 256 H 0.06 0.64 -0.10 -0.55 8.28 8.33 3m1aC1 THR 256 HA 0.06 0.00 0.50 -0.75 4.39 4.20 3m1aC1 THR 256 HB 0.02 0.00 0.03 -0.04 4.32 4.32 3m1aC1 THR 256 HG23 0.03 -0.02 0.03 -0.04 1.22 1.22 3m1aC1 GLY 257 H 0.06 0.61 -0.13 -0.55 8.43 8.42 3m1aC1 GLY 257 HA2 0.03 0.01 0.40 -0.51 4.01 3.95 3m1aC1 GLY 257 HA3 0.05 0.10 0.33 -0.51 4.01 3.98 3m1aC1 HIS 258 H 0.22 0.51 -0.15 -0.55 8.41 8.44 3m1aC1 HIS 258 HA 0.08 0.00 0.58 -0.75 4.63 4.54 3m1aC1 HIS 258 HB2 0.14 0.01 0.08 -0.04 3.26 3.45 3m1aC1 HIS 258 HB3 0.10 0.11 0.11 -0.04 3.20 3.48 3m1aC1 HIS 258 HD2 0.07 0.01 -0.19 -0.04 6.97 6.80 3m1aC1 HIS 258 HE1 0.05 -0.06 0.08 -0.04 7.75 7.78 3m1aC1 LEU 259 H 0.16 0.56 -0.05 -0.55 8.37 8.49 3m1aC1 LEU 259 HA 0.05 0.04 0.47 -0.75 4.35 4.16 3m1aC1 LEU 259 HB2 0.06 0.06 0.21 -0.04 1.64 1.93 3m1aC1 LEU 259 HB3 0.05 -0.03 0.02 -0.04 1.64 1.64 3m1aC1 LEU 259 HG 0.14 0.20 0.13 -0.04 1.64 2.07 3m1aC1 LEU 259 HD13 0.06 -0.03 -0.03 -0.04 0.93 0.89 3m1aC1 LEU 259 HD23 0.10 -0.01 0.02 -0.04 0.89 0.96 3m1aC1 ASP 260 H 0.03 0.56 -0.16 -0.55 8.40 8.28 3m1aC1 ASP 260 HA 0.01 0.05 0.46 -0.75 4.63 4.39 3m1aC1 ASP 260 HB2 0.02 0.09 0.17 -0.04 2.71 2.95 3m1aC1 ASP 260 HB3 0.01 -0.04 0.00 -0.04 2.70 2.63 3m1aC1 SER 261 H -0.02 0.53 -0.08 -0.55 8.46 8.35 3m1aC1 SER 261 HA -0.00 0.00 0.44 -0.75 4.49 4.17 3m1aC1 SER 261 HB2 -0.01 0.00 0.09 -0.04 3.95 3.99 3m1aC1 SER 261 HB3 0.00 0.00 0.19 -0.04 3.93 4.08 3m1aC1 VAL 262 H -0.16 0.69 -0.11 -0.55 8.24 8.10 3m1aC1 VAL 262 HA -0.08 0.01 0.44 -0.75 4.13 3.75 3m1aC1 VAL 262 HB -0.14 0.12 0.16 -0.04 2.12 2.23 3m1aC1 VAL 262 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.83 3m1aC1 VAL 262 HG23 -0.41 0.01 0.05 -0.04 0.95 0.56 3m1aC1 ARG 263 H -0.02 0.59 -0.09 -0.55 8.46 8.39 3m1aC1 ARG 263 HA 0.01 0.02 0.45 -0.75 4.34 4.06 3m1aC1 ARG 263 HB2 0.01 -0.00 0.13 -0.04 1.90 2.00 3m1aC1 ARG 263 HB3 0.01 0.12 0.25 -0.04 1.80 2.14 3m1aC1 ARG 263 HG2 0.01 -0.02 -0.01 -0.04 1.67 1.61 3m1aC1 ARG 263 HG3 0.01 -0.00 -0.30 -0.04 1.67 1.34 3m1aC1 ARG 263 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.17 3m1aC1 ARG 263 HD3 0.02 -0.06 0.08 -0.04 3.22 3.21 3m1aC1 ALA 264 H 0.01 0.61 -0.11 -0.55 8.40 8.36 3m1aC1 ALA 264 HA 0.02 0.01 0.37 -0.75 4.34 3.98 3m1aC1 ALA 264 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 3m1aC1 GLU 265 H 0.04 0.43 -0.23 -0.55 8.60 8.29 3m1aC1 GLU 265 HA 0.18 0.01 0.48 -0.75 4.29 4.20 3m1aC1 GLU 265 HB2 0.04 0.17 0.18 -0.04 2.09 2.44 3m1aC1 GLU 265 HB3 0.04 0.05 0.09 -0.04 1.99 2.12 3m1aC1 GLU 265 HG2 0.11 -0.02 0.02 -0.04 2.34 2.40 3m1aC1 GLU 265 HG3 0.14 -0.03 0.05 -0.04 2.34 2.46 3m1aC1 LEU 266 H 0.06 0.62 0.01 -0.55 8.37 8.51 3m1aC1 LEU 266 HA 0.11 -0.00 0.45 -0.75 4.35 4.16 3m1aC1 LEU 266 HB2 0.04 0.11 0.16 -0.04 1.64 1.91 3m1aC1 LEU 266 HB3 0.04 0.08 0.12 -0.04 1.64 1.84 3m1aC1 LEU 266 HG 0.05 -0.02 -0.09 -0.04 1.64 1.54 3m1aC1 LEU 266 HD13 0.04 -0.01 0.01 -0.04 0.93 0.93 3m1aC1 LEU 266 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.86 3m1aC1 THR 267 H 0.05 0.57 -0.16 -0.55 8.28 8.20 3m1aC1 THR 267 HA 0.03 0.00 0.41 -0.75 4.39 4.08 3m1aC1 THR 267 HB 0.03 0.11 0.18 -0.04 4.32 4.59 3m1aC1 THR 267 HG23 0.00 -0.02 -0.09 -0.04 1.22 1.07 3m1aC1 GLU 268 H 0.06 0.57 -0.04 -0.55 8.60 8.64 3m1aC1 GLU 268 HA -0.09 -0.01 0.44 -0.75 4.29 3.88 3m1aC1 GLU 268 HB2 0.01 0.01 0.17 -0.04 2.09 2.25 3m1aC1 GLU 268 HB3 0.17 0.12 0.22 -0.04 1.99 2.45 3m1aC1 GLU 268 HG2 -0.04 -0.04 0.01 -0.04 2.34 2.23 3m1aC1 GLU 268 HG3 -0.67 -0.01 -0.17 -0.04 2.34 1.45 3m1aC1 TRP 269 H 0.25 0.48 -0.30 -0.55 7.97 7.85 3m1aC1 TRP 269 HA -0.00 0.08 0.59 -0.75 4.62 4.53 3m1aC1 TRP 269 HB2 -0.00 0.19 0.11 -0.04 3.23 3.48 3m1aC1 TRP 269 HB3 -0.00 -0.10 0.15 -0.04 3.23 3.24 3m1aC1 TRP 269 HD1 -0.00 0.14 0.06 -0.04 7.22 7.38 3m1aC1 TRP 269 HE1 -0.00 -0.03 -0.01 -0.04 10.20 10.11 3m1aC1 TRP 269 HE3 -0.00 -0.07 0.06 -0.04 7.59 7.54 3m1aC1 TRP 269 HZ2 -0.00 -0.02 -0.01 -0.04 7.44 7.37 3m1aC1 TRP 269 HZ3 -0.00 0.00 0.01 -0.04 7.13 7.09 3m1aC1 TRP 269 HH2 -0.00 -0.01 -0.00 -0.04 7.19 7.14 3m1aC1 GLU 270 H 0.05 0.43 -0.37 -0.55 8.60 8.17 3m1aC1 GLU 270 HA 0.09 0.00 0.28 -0.75 4.29 3.91 3m1aC1 GLU 270 HB2 0.04 0.19 0.18 -0.04 2.09 2.46 3m1aC1 GLU 270 HB3 0.02 0.01 0.13 -0.04 1.99 2.10 3m1aC1 GLU 270 HG2 0.02 -0.04 -0.14 -0.04 2.34 2.14 3m1aC1 GLU 270 HG3 0.04 -0.04 0.04 -0.04 2.34 2.34 3m1aC1 LYS 271 H -0.02 0.21 -0.07 -0.55 8.42 7.99 3m1aC1 LYS 271 HA 0.00 0.06 0.46 -0.75 4.32 4.08 3m1aC1 LYS 271 HB2 -0.05 0.03 0.12 -0.04 1.87 1.93 3m1aC1 LYS 271 HB3 -0.07 -0.02 0.09 -0.04 1.79 1.75 3m1aC1 LYS 271 HG2 -0.01 0.01 -0.05 -0.04 1.46 1.36 3m1aC1 LYS 271 HG3 -0.03 -0.00 0.01 -0.04 1.46 1.40 3m1aC1 LYS 271 HD2 -0.05 -0.01 -0.11 -0.04 1.69 1.47 3m1aC1 LYS 271 HD3 -0.03 0.01 -0.09 -0.04 1.68 1.54 3m1aC1 LYS 271 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.89 3m1aC1 LYS 271 HE3 -0.07 0.01 0.01 -0.04 2.99 2.90 3m1aC1 VAL 272 H 0.04 0.13 -0.20 -0.55 8.24 7.66 3m1aC1 VAL 272 HA 0.07 0.04 0.41 -0.75 4.13 3.90 3m1aC1 VAL 272 HB 0.43 0.13 0.16 -0.04 2.12 2.80 3m1aC1 VAL 272 HG13 0.28 -0.00 -0.08 -0.04 0.97 1.12 3m1aC1 VAL 272 HG23 0.04 -0.01 0.04 -0.04 0.95 0.97 3m1aC1 SER 273 H 0.15 0.57 -0.01 -0.55 8.46 8.63 3m1aC1 SER 273 HA 0.07 -0.01 0.41 -0.75 4.49 4.21 3m1aC1 SER 273 HB2 0.08 0.10 0.15 -0.04 3.95 4.24 3m1aC1 SER 273 HB3 0.06 -0.05 -0.00 -0.04 3.93 3.89 3m1aC1 ARG 274 H 0.05 0.66 -0.10 -0.55 8.46 8.51 3m1aC1 ARG 274 HA 0.03 0.03 0.53 -0.75 4.34 4.17 3m1aC1 ARG 274 HB2 0.02 0.11 0.14 -0.04 1.90 2.13 3m1aC1 ARG 274 HB3 0.02 -0.06 0.09 -0.04 1.80 1.80 3m1aC1 ARG 274 HG2 0.02 -0.04 0.03 -0.04 1.67 1.64 3m1aC1 ARG 274 HG3 0.03 0.02 0.02 -0.04 1.67 1.70 3m1aC1 ARG 274 HD2 0.02 0.01 -0.05 -0.04 3.22 3.16 3m1aC1 ARG 274 HD3 0.02 -0.03 0.00 -0.04 3.22 3.17 3m1aC1 GLY 275 H 0.03 0.39 -0.35 -0.55 8.43 7.96 3m1aC1 GLY 275 HA2 0.00 0.01 0.38 -0.51 4.01 3.90 3m1aC1 GLY 275 HA3 0.01 0.02 0.35 -0.51 4.01 3.87 3m1aC1 THR 276 H 0.01 0.25 -0.50 -0.55 8.28 7.49 3m1aC1 THR 276 HA -0.05 0.13 0.54 -0.75 4.39 4.26 3m1aC1 THR 276 HB -0.02 -0.08 0.15 -0.04 4.32 4.33 3m1aC1 THR 276 HG23 0.01 0.02 -0.00 -0.04 1.22 1.20 3m1aC1 ASP 277 H -0.01 0.19 -0.31 -0.55 8.40 7.73 3m1aC1 ASP 277 HA 0.04 0.07 0.64 -0.75 4.63 4.62 3m1aC1 ASP 277 HB2 0.03 0.07 0.02 -0.04 2.71 2.79 3m1aC1 ASP 277 HB3 0.08 -0.12 0.08 -0.04 2.70 2.70 3m1aC1 PHE 278 H 0.31 0.09 0.06 -0.55 8.34 8.25 3m1aC1 PHE 278 HA 0.01 0.19 0.50 -0.75 4.62 4.57 3m1aC1 PHE 278 HB2 0.01 -0.02 0.11 -0.04 3.15 3.21 3m1aC1 PHE 278 HB3 0.01 0.01 0.07 -0.04 3.06 3.11 3m1aC1 PHE 278 HD2 0.01 -0.02 0.04 -0.04 7.28 7.27 3m1aC1 PHE 278 HE2 0.01 -0.01 0.00 -0.04 7.38 7.34 3m1aC1 PHE 278 HZ 0.00 -0.02 -0.00 -0.04 7.32 7.26