============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 3 1.000 17.104 -5.840 37.273 -99.200 -91.000 TRP 4 1.040 19.979 -1.861 36.812 -99.200 -91.000 TRP6 4 1.020 18.913 -1.659 34.708 -99.200 -91.000 PHE 8 1.000 27.767 -5.778 31.016 -99.200 -91.000 PHE 11 1.000 23.926 -4.818 25.119 -99.200 -91.000 PHE 12 1.000 29.395 -6.318 26.461 -99.200 -91.000 PHE 16 1.000 30.943 -10.771 23.892 -99.200 -91.000 TYR 17 0.840 22.993 -17.828 21.275 -99.200 -91.000 PHE 19 1.000 31.194 -10.826 16.425 -99.200 -91.000 PHE 20 1.000 32.250 -14.878 19.457 -99.200 -91.000 TRP 28 1.040 32.896 -16.437 6.352 -99.200 -91.000 TRP6 28 1.020 34.376 -14.669 5.841 -99.200 -91.000 HIS 34 0.900 25.110 -25.590 6.293 -99.200 -91.000 PHE 42 1.000 23.525 -20.229 16.382 -99.200 -91.000 HIS 55 0.900 28.314 -19.431 38.567 -99.200 -91.000 HIS 60 0.900 17.363 -16.945 32.263 -99.200 -91.000 PHE 67 1.000 6.562 -17.931 28.198 -99.200 -91.000 PHE 69 1.000 15.445 -20.509 33.886 -99.200 -91.000 TYR 83 0.840 17.488 -11.934 33.097 -99.200 -91.000 TYR 99 0.840 25.385 -4.865 7.816 -99.200 -91.000 HIS 116 0.900 14.597 -27.330 3.343 -99.200 -91.000 PHE 130 1.000 8.138 -32.231 19.525 -99.200 -91.000 PHE 135 1.000 18.669 -24.393 24.944 -99.200 -91.000 PHE 140 1.000 12.380 -24.739 33.892 -99.200 -91.000 TYR 143 0.840 20.807 -22.897 33.877 -99.200 -91.000 PHE 160 1.000 28.538 -31.110 24.043 -99.200 -91.000 HIS 166 0.900 21.215 -24.212 16.434 -99.200 -91.000 PHE 168 1.000 14.481 -32.317 14.278 -99.200 -91.000 TYR 171 0.840 20.196 -30.693 7.774 -99.200 -91.000 TYR 172 0.840 12.834 -30.896 10.168 -99.200 -91.000 PHE 183 1.000 13.589 -7.868 17.277 -99.200 -91.000 PHE 192 1.000 10.874 -7.730 11.612 -99.200 -91.000 HIS 195 0.900 11.094 -12.716 13.711 -99.200 -91.000 TRP 196 1.040 3.867 -16.223 11.990 -99.200 -91.000 TRP6 196 1.020 3.074 -18.401 12.506 -99.200 -91.000 TYR 198 0.840 12.083 -18.931 12.571 -99.200 -91.000 TRP 199 1.040 9.451 -13.466 18.074 -99.200 -91.000 TRP6 199 1.020 10.233 -12.431 20.049 -99.200 -91.000 TYR 213 0.840 13.053 -30.257 35.534 -99.200 -91.000 PHE 215 1.000 3.444 -26.857 37.963 -99.200 -91.000 PHE 218 1.000 13.361 -33.802 41.029 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m9iA1 ALA 7 HA 0.12 0.08 0.24 -0.75 4.34 4.02 3m9iA1 ALA 7 HB3 0.28 -0.02 0.12 -0.04 1.41 1.75 3m9iA1 SER 8 H 0.10 0.22 0.13 -0.55 8.46 8.36 3m9iA1 SER 8 HA 0.07 0.14 0.50 -0.75 4.49 4.44 3m9iA1 SER 8 HB2 0.05 0.03 0.14 -0.04 3.95 4.13 3m9iA1 SER 8 HB3 0.07 -0.00 0.08 -0.04 3.93 4.04 3m9iA1 PHE 9 H 0.21 -0.04 -0.79 -0.55 8.34 7.18 3m9iA1 PHE 9 HA -0.07 0.26 0.80 -0.75 4.62 4.86 3m9iA1 PHE 9 HB2 -0.11 0.06 0.03 -0.04 3.15 3.09 3m9iA1 PHE 9 HB3 -0.16 -0.02 0.10 -0.04 3.06 2.94 3m9iA1 PHE 9 HD2 -0.60 0.04 0.01 -0.04 7.28 6.69 3m9iA1 PHE 9 HE2 -0.56 0.00 -0.01 -0.04 7.38 6.77 3m9iA1 PHE 9 HZ -0.32 0.02 -0.03 -0.04 7.32 6.94 3m9iA1 TRP 10 H 0.20 0.22 0.06 -0.55 7.97 7.91 3m9iA1 TRP 10 HA -0.29 0.03 0.52 -0.75 4.62 4.13 3m9iA1 TRP 10 HB2 0.02 0.19 0.14 -0.04 3.23 3.53 3m9iA1 TRP 10 HB3 -0.03 0.04 0.08 -0.04 3.23 3.28 3m9iA1 TRP 10 HD1 0.17 0.06 0.07 -0.04 7.22 7.47 3m9iA1 TRP 10 HE1 0.23 0.02 0.01 -0.04 10.20 10.42 3m9iA1 TRP 10 HE3 -0.08 -0.04 0.04 -0.04 7.59 7.47 3m9iA1 TRP 10 HZ2 0.19 0.02 -0.01 -0.04 7.44 7.60 3m9iA1 TRP 10 HZ3 -0.03 0.02 -0.02 -0.04 7.13 7.07 3m9iA1 TRP 10 HH2 0.09 0.02 -0.01 -0.04 7.19 7.25 3m9iA1 ARG 11 H 0.12 0.34 -0.26 -0.55 8.46 8.11 3m9iA1 ARG 11 HA 0.10 0.08 0.53 -0.75 4.34 4.30 3m9iA1 ARG 11 HB2 0.07 0.18 0.12 -0.04 1.90 2.22 3m9iA1 ARG 11 HB3 0.06 0.03 0.03 -0.04 1.80 1.88 3m9iA1 ARG 11 HG2 0.05 0.01 -0.03 -0.04 1.67 1.66 3m9iA1 ARG 11 HG3 0.02 -0.04 0.08 -0.04 1.67 1.70 3m9iA1 ARG 11 HD2 0.00 0.00 -0.00 -0.04 3.22 3.18 3m9iA1 ARG 11 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.18 3m9iA1 ALA 12 H -0.03 0.02 -0.67 -0.55 8.40 7.18 3m9iA1 ALA 12 HA -0.04 0.11 0.45 -0.75 4.34 4.10 3m9iA1 ALA 12 HB3 -0.01 0.07 0.27 -0.04 1.41 1.70 3m9iA1 ILE 13 H -0.36 0.64 0.15 -0.55 8.25 8.13 3m9iA1 ILE 13 HA -0.41 0.02 0.43 -0.75 4.18 3.46 3m9iA1 ILE 13 HB -0.33 0.00 0.11 -0.04 1.89 1.63 3m9iA1 ILE 13 HG12 -1.70 0.22 -0.04 -0.04 1.49 -0.07 3m9iA1 ILE 13 HG13 -1.68 -0.03 -0.05 -0.04 1.21 -0.59 3m9iA1 ILE 13 HG23 -0.08 0.01 -0.08 -0.04 0.93 0.74 3m9iA1 ILE 13 HD13 -0.23 -0.02 -0.14 -0.04 0.88 0.45 3m9iA1 PHE 14 H 0.15 0.50 -0.34 -0.55 8.34 8.11 3m9iA1 PHE 14 HA 0.08 0.02 0.43 -0.75 4.62 4.40 3m9iA1 PHE 14 HB2 0.04 0.02 0.15 -0.04 3.15 3.33 3m9iA1 PHE 14 HB3 0.01 0.08 0.22 -0.04 3.06 3.33 3m9iA1 PHE 14 HD2 -0.04 0.04 -0.02 -0.04 7.28 7.23 3m9iA1 PHE 14 HE2 -0.28 0.02 -0.04 -0.04 7.38 7.03 3m9iA1 PHE 14 HZ -1.11 0.02 -0.04 -0.04 7.32 6.15 3m9iA1 ALA 15 H 0.13 0.51 -0.29 -0.55 8.40 8.20 3m9iA1 ALA 15 HA -0.21 0.01 0.36 -0.75 4.34 3.75 3m9iA1 ALA 15 HB3 0.01 0.07 0.08 -0.04 1.41 1.52 3m9iA1 GLU 16 H -0.22 0.49 -0.36 -0.55 8.60 7.96 3m9iA1 GLU 16 HA -0.17 -0.05 0.35 -0.75 4.29 3.68 3m9iA1 GLU 16 HB2 -0.38 0.18 0.13 -0.04 2.09 1.98 3m9iA1 GLU 16 HB3 -0.26 -0.08 -0.02 -0.04 1.99 1.59 3m9iA1 GLU 16 HG2 -0.70 0.27 0.06 -0.04 2.34 1.92 3m9iA1 GLU 16 HG3 -1.70 -0.04 0.01 -0.04 2.34 0.57 3m9iA1 PHE 17 H -0.01 0.48 -0.30 -0.55 8.34 7.96 3m9iA1 PHE 17 HA -0.08 0.13 0.45 -0.75 4.62 4.37 3m9iA1 PHE 17 HB2 -0.03 -0.05 0.17 -0.04 3.15 3.19 3m9iA1 PHE 17 HB3 -0.13 0.17 0.26 -0.04 3.06 3.32 3m9iA1 PHE 17 HD2 0.06 0.02 -0.04 -0.04 7.28 7.28 3m9iA1 PHE 17 HE2 -0.01 0.03 -0.17 -0.04 7.38 7.18 3m9iA1 PHE 17 HZ -0.04 0.02 -0.04 -0.04 7.32 7.21 3m9iA1 PHE 18 H -0.14 0.61 0.02 -0.55 8.34 8.28 3m9iA1 PHE 18 HA -0.66 0.06 0.57 -0.75 4.62 3.84 3m9iA1 PHE 18 HB2 -0.87 0.10 0.11 -0.04 3.15 2.46 3m9iA1 PHE 18 HB3 -0.47 0.01 -0.05 -0.04 3.06 2.51 3m9iA1 PHE 18 HD2 -0.20 -0.00 -0.02 -0.04 7.28 7.01 3m9iA1 PHE 18 HE2 0.24 0.01 -0.02 -0.04 7.38 7.57 3m9iA1 PHE 18 HZ 0.15 0.01 -0.01 -0.04 7.32 7.42 3m9iA1 ALA 19 H -0.12 0.86 -0.00 -0.55 8.40 8.59 3m9iA1 ALA 19 HA 0.08 0.05 0.50 -0.75 4.34 4.22 3m9iA1 ALA 19 HB3 0.02 -0.01 0.03 -0.04 1.41 1.42 3m9iA1 THR 20 H -0.14 0.43 -0.33 -0.55 8.28 7.70 3m9iA1 THR 20 HA 0.05 0.10 0.53 -0.75 4.39 4.31 3m9iA1 THR 20 HB -0.11 0.04 0.12 -0.04 4.32 4.32 3m9iA1 THR 20 HG23 0.03 0.02 0.02 -0.04 1.22 1.24 3m9iA1 LEU 21 H -0.39 0.44 -0.19 -0.55 8.37 7.68 3m9iA1 LEU 21 HA -0.23 0.20 0.39 -0.75 4.35 3.96 3m9iA1 LEU 21 HB2 -0.96 0.13 0.29 -0.04 1.64 1.06 3m9iA1 LEU 21 HB3 -0.89 0.08 0.26 -0.04 1.64 1.05 3m9iA1 LEU 21 HG -0.38 -0.04 0.06 -0.04 1.64 1.23 3m9iA1 LEU 21 HD13 -0.87 -0.01 -0.00 -0.04 0.93 0.01 3m9iA1 LEU 21 HD23 -0.29 -0.02 -0.20 -0.04 0.89 0.34 3m9iA1 PHE 22 H -0.19 0.60 -0.10 -0.55 8.34 8.09 3m9iA1 PHE 22 HA 0.18 0.02 0.45 -0.75 4.62 4.51 3m9iA1 PHE 22 HB2 0.14 0.09 0.13 -0.04 3.15 3.47 3m9iA1 PHE 22 HB3 0.32 -0.03 0.02 -0.04 3.06 3.32 3m9iA1 PHE 22 HD2 0.02 -0.03 -0.03 -0.04 7.28 7.20 3m9iA1 PHE 22 HE2 0.04 -0.02 -0.03 -0.04 7.38 7.34 3m9iA1 PHE 22 HZ 0.27 -0.02 -0.01 -0.04 7.32 7.52 3m9iA1 TYR 23 H 0.33 0.41 -0.37 -0.55 8.29 8.11 3m9iA1 TYR 23 HA 0.16 -0.02 0.45 -0.75 4.56 4.39 3m9iA1 TYR 23 HB2 0.12 0.11 0.16 -0.04 3.06 3.40 3m9iA1 TYR 23 HB3 0.09 0.09 0.22 -0.04 2.98 3.34 3m9iA1 TYR 23 HD2 0.13 0.00 -0.15 -0.04 7.15 7.09 3m9iA1 TYR 23 HE2 0.18 -0.01 -0.01 -0.04 6.85 6.97 3m9iA1 VAL 24 H 0.22 0.61 -0.14 -0.55 8.24 8.37 3m9iA1 VAL 24 HA 0.05 0.04 0.62 -0.75 4.13 4.09 3m9iA1 VAL 24 HB 0.09 0.09 0.14 -0.04 2.12 2.40 3m9iA1 VAL 24 HG13 0.06 0.02 -0.11 -0.04 0.97 0.89 3m9iA1 VAL 24 HG23 0.23 -0.01 0.00 -0.04 0.95 1.14 3m9iA1 PHE 25 H 0.21 0.48 -0.08 -0.55 8.34 8.40 3m9iA1 PHE 25 HA -0.12 0.14 0.40 -0.75 4.62 4.29 3m9iA1 PHE 25 HB2 -0.08 0.04 0.19 -0.04 3.15 3.27 3m9iA1 PHE 25 HB3 -0.13 -0.04 0.24 -0.04 3.06 3.08 3m9iA1 PHE 25 HD2 -0.92 0.04 0.01 -0.04 7.28 6.37 3m9iA1 PHE 25 HE2 -0.36 -0.00 -0.16 -0.04 7.38 6.82 3m9iA1 PHE 25 HZ -0.16 0.01 -0.06 -0.04 7.32 7.06 3m9iA1 PHE 26 H 0.23 0.73 -0.01 -0.55 8.34 8.74 3m9iA1 PHE 26 HA -0.24 0.05 0.44 -0.75 4.62 4.11 3m9iA1 PHE 26 HB2 -0.08 0.13 0.20 -0.04 3.15 3.36 3m9iA1 PHE 26 HB3 -0.16 -0.04 -0.03 -0.04 3.06 2.79 3m9iA1 PHE 26 HD2 0.04 0.17 0.08 -0.04 7.28 7.53 3m9iA1 PHE 26 HE2 -0.23 -0.03 -0.01 -0.04 7.38 7.07 3m9iA1 PHE 26 HZ -0.13 -0.02 -0.02 -0.04 7.32 7.10 3m9iA1 GLY 27 H -0.33 0.42 -0.03 -0.55 8.43 7.94 3m9iA1 GLY 27 HA2 -1.06 -0.07 0.30 -0.51 4.01 2.67 3m9iA1 GLY 27 HA3 -1.68 0.12 0.35 -0.51 4.01 2.28 3m9iA1 LEU 28 H -0.29 0.32 -0.15 -0.55 8.37 7.70 3m9iA1 LEU 28 HA -0.03 -0.00 0.36 -0.75 4.35 3.92 3m9iA1 LEU 28 HB2 -0.06 0.53 0.25 -0.04 1.64 2.31 3m9iA1 LEU 28 HB3 -0.09 -0.04 -0.11 -0.04 1.64 1.37 3m9iA1 LEU 28 HG 0.01 0.04 -0.01 -0.04 1.64 1.63 3m9iA1 LEU 28 HD13 0.16 -0.02 0.03 -0.04 0.93 1.06 3m9iA1 LEU 28 HD23 -0.00 -0.04 -0.01 -0.04 0.89 0.80 3m9iA1 GLY 29 H -0.31 0.47 -0.42 -0.55 8.43 7.63 3m9iA1 GLY 29 HA2 -0.22 -0.05 0.35 -0.51 4.01 3.58 3m9iA1 GLY 29 HA3 -0.40 0.08 0.37 -0.51 4.01 3.55 3m9iA1 ALA 30 H -0.22 0.71 -0.17 -0.55 8.40 8.17 3m9iA1 ALA 30 HA -0.04 -0.02 0.36 -0.75 4.34 3.89 3m9iA1 ALA 30 HB3 -0.13 -0.00 0.06 -0.04 1.41 1.30 3m9iA1 SER 31 H -0.08 0.48 -0.25 -0.55 8.46 8.05 3m9iA1 SER 31 HA 0.04 -0.03 0.55 -0.75 4.49 4.29 3m9iA1 SER 31 HB2 0.04 0.13 0.06 -0.04 3.95 4.14 3m9iA1 SER 31 HB3 0.07 -0.09 0.17 -0.04 3.93 4.04 3m9iA1 LEU 32 H 0.00 0.46 -0.68 -0.55 8.37 7.60 3m9iA1 LEU 32 HA -0.10 -0.05 0.52 -0.75 4.35 3.96 3m9iA1 LEU 32 HB2 0.02 0.55 0.20 -0.04 1.64 2.37 3m9iA1 LEU 32 HB3 -0.20 -0.08 0.11 -0.04 1.64 1.42 3m9iA1 LEU 32 HG -0.19 -0.12 -0.04 -0.04 1.64 1.25 3m9iA1 LEU 32 HD13 -0.09 0.07 -0.20 -0.04 0.93 0.68 3m9iA1 LEU 32 HD23 -0.12 -0.00 -0.06 -0.04 0.89 0.67 3m9iA1 ARG 33 H -0.05 0.58 -0.59 -0.55 8.46 7.85 3m9iA1 ARG 33 HA 0.05 -0.09 0.27 -0.75 4.34 3.81 3m9iA1 ARG 33 HB2 -0.12 0.02 0.18 -0.04 1.90 1.94 3m9iA1 ARG 33 HB3 -0.12 -0.10 0.06 -0.04 1.80 1.60 3m9iA1 ARG 33 HG2 -0.13 0.29 0.13 -0.04 1.67 1.92 3m9iA1 ARG 33 HG3 -0.24 -0.03 0.12 -0.04 1.67 1.48 3m9iA1 ARG 33 HD2 -0.73 -0.01 0.03 -0.04 3.22 2.46 3m9iA1 ARG 33 HD3 -0.81 -0.05 0.05 -0.04 3.22 2.36 3m9iA1 TRP 34 H 0.41 0.01 0.13 -0.55 7.97 7.98 3m9iA1 TRP 34 HA -0.06 0.16 0.63 -0.75 4.62 4.58 3m9iA1 TRP 34 HB2 -0.05 -0.19 0.21 -0.04 3.23 3.16 3m9iA1 TRP 34 HB3 -0.05 -0.02 0.06 -0.04 3.23 3.18 3m9iA1 TRP 34 HD1 -0.08 0.02 -0.02 -0.04 7.22 7.09 3m9iA1 TRP 34 HE1 -0.12 0.06 0.01 -0.04 10.20 10.11 3m9iA1 TRP 34 HE3 -0.05 -0.03 0.01 -0.04 7.59 7.48 3m9iA1 TRP 34 HZ2 -0.10 0.03 0.02 -0.04 7.44 7.36 3m9iA1 TRP 34 HZ3 -0.05 -0.05 0.02 -0.04 7.13 7.02 3m9iA1 TRP 34 HH2 -0.06 0.01 0.06 -0.04 7.19 7.16 3m9iA1 ALA 35 H 0.22 0.06 0.01 -0.55 8.40 8.15 3m9iA1 ALA 35 HA 0.06 0.19 0.64 -0.75 4.34 4.47 3m9iA1 ALA 35 HB3 0.08 0.00 0.06 -0.04 1.41 1.51 3m9iA1 PRO 36 HA 0.05 0.08 0.48 -0.51 4.44 4.54 3m9iA1 PRO 36 HB2 0.09 0.01 0.04 -0.04 2.28 2.38 3m9iA1 PRO 36 HB3 0.05 0.03 0.09 -0.04 2.02 2.16 3m9iA1 PRO 36 HG2 -0.02 -0.18 0.11 -0.04 2.03 1.90 3m9iA1 PRO 36 HG3 -0.08 0.07 0.04 -0.04 2.03 2.02 3m9iA1 PRO 36 HD2 0.03 0.36 -0.58 -0.04 3.68 3.45 3m9iA1 PRO 36 HD3 0.09 -0.09 -0.22 -0.04 3.65 3.39 3m9iA1 GLY 37 H 0.04 0.16 0.06 -0.55 8.43 8.14 3m9iA1 GLY 37 HA2 0.04 0.01 0.25 -0.51 4.01 3.80 3m9iA1 GLY 37 HA3 0.05 0.27 0.93 -0.51 4.01 4.75 3m9iA1 PRO 38 HA 0.11 0.09 0.72 -0.51 4.44 4.85 3m9iA1 PRO 38 HB2 0.04 0.01 0.05 -0.04 2.28 2.34 3m9iA1 PRO 38 HB3 0.05 0.04 0.09 -0.04 2.02 2.16 3m9iA1 PRO 38 HG2 0.04 0.04 0.03 -0.04 2.03 2.09 3m9iA1 PRO 38 HG3 0.03 0.05 0.07 -0.04 2.03 2.13 3m9iA1 PRO 38 HD2 0.04 0.24 0.26 -0.04 3.68 4.19 3m9iA1 PRO 38 HD3 0.04 0.11 0.17 -0.04 3.65 3.93 3m9iA1 LEU 39 H 0.04 0.18 0.18 -0.55 8.37 8.22 3m9iA1 LEU 39 HA -0.01 0.03 0.38 -0.75 4.35 3.99 3m9iA1 LEU 39 HB2 0.03 0.24 -0.17 -0.04 1.64 1.69 3m9iA1 LEU 39 HB3 0.02 -0.05 0.22 -0.04 1.64 1.79 3m9iA1 LEU 39 HG 0.03 -0.04 -0.06 -0.04 1.64 1.53 3m9iA1 LEU 39 HD13 0.02 0.02 -0.02 -0.04 0.93 0.91 3m9iA1 LEU 39 HD23 0.05 0.00 0.07 -0.04 0.89 0.98 3m9iA1 HIS 40 H 0.01 0.18 -0.66 -0.55 8.41 7.40 3m9iA1 HIS 40 HA 0.02 0.10 0.26 -0.75 4.63 4.26 3m9iA1 HIS 40 HB2 0.01 0.02 0.05 -0.04 3.26 3.30 3m9iA1 HIS 40 HB3 0.02 0.10 -0.10 -0.04 3.20 3.17 3m9iA1 HIS 40 HD2 0.01 0.19 0.09 -0.04 6.97 7.22 3m9iA1 HIS 40 HE1 -0.09 0.07 -0.07 -0.04 7.75 7.62 3m9iA1 VAL 41 H -0.47 -0.04 -0.78 -0.55 8.24 6.41 3m9iA1 VAL 41 HA -0.12 0.09 0.29 -0.75 4.13 3.63 3m9iA1 VAL 41 HB -0.19 -0.05 -0.00 -0.04 2.12 1.83 3m9iA1 VAL 41 HG13 -0.06 0.05 -0.18 -0.04 0.97 0.74 3m9iA1 VAL 41 HG23 -0.99 0.01 -0.04 -0.04 0.95 -0.11 3m9iA1 LEU 42 H -0.02 0.63 -0.18 -0.55 8.37 8.26 3m9iA1 LEU 42 HA 0.04 0.04 0.40 -0.75 4.35 4.08 3m9iA1 LEU 42 HB2 0.02 0.13 0.20 -0.04 1.64 1.94 3m9iA1 LEU 42 HB3 0.03 0.00 0.04 -0.04 1.64 1.67 3m9iA1 LEU 42 HG 0.04 -0.02 0.05 -0.04 1.64 1.66 3m9iA1 LEU 42 HD13 0.02 0.00 -0.00 -0.04 0.93 0.91 3m9iA1 LEU 42 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 3m9iA1 GLN 43 H 0.04 0.20 -0.17 -0.55 8.47 7.99 3m9iA1 GLN 43 HA 0.03 0.03 0.39 -0.75 4.36 4.05 3m9iA1 GLN 43 HB2 0.04 -0.02 0.09 -0.04 2.15 2.22 3m9iA1 GLN 43 HB3 0.06 0.13 0.17 -0.04 2.02 2.35 3m9iA1 GLN 43 HG2 0.01 0.03 -0.28 -0.04 2.40 2.12 3m9iA1 GLN 43 HG3 0.00 -0.04 -0.02 -0.04 2.39 2.29 3m9iA1 GLN 43 HE21 0.00 -0.03 -0.00 -0.04 6.97 6.90 3m9iA1 GLN 43 HE22 0.00 0.08 -0.03 -0.04 7.69 7.70 3m9iA1 VAL 44 H 0.09 0.54 -0.03 -0.55 8.24 8.29 3m9iA1 VAL 44 HA 0.04 0.04 0.28 -0.75 4.13 3.74 3m9iA1 VAL 44 HB 0.16 -0.01 0.05 -0.04 2.12 2.28 3m9iA1 VAL 44 HG13 0.32 0.02 -0.13 -0.04 0.97 1.14 3m9iA1 VAL 44 HG23 0.14 0.04 -0.07 -0.04 0.95 1.02 3m9iA1 ALA 45 H 0.09 0.61 -0.27 -0.55 8.40 8.28 3m9iA1 ALA 45 HA 0.03 0.01 0.38 -0.75 4.34 4.00 3m9iA1 ALA 45 HB3 0.12 0.03 0.10 -0.04 1.41 1.62 3m9iA1 LEU 46 H 0.06 0.59 -0.10 -0.55 8.37 8.37 3m9iA1 LEU 46 HA 0.10 -0.06 0.41 -0.75 4.35 4.04 3m9iA1 LEU 46 HB2 0.04 0.18 0.18 -0.04 1.64 2.00 3m9iA1 LEU 46 HB3 0.05 -0.08 0.02 -0.04 1.64 1.59 3m9iA1 LEU 46 HG 0.08 0.04 0.08 -0.04 1.64 1.81 3m9iA1 LEU 46 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 3m9iA1 LEU 46 HD23 0.16 -0.03 0.01 -0.04 0.89 0.99 3m9iA1 ALA 47 H 0.00 0.55 -0.37 -0.55 8.40 8.04 3m9iA1 ALA 47 HA -0.08 -0.04 0.33 -0.75 4.34 3.80 3m9iA1 ALA 47 HB3 -0.14 0.08 0.12 -0.04 1.41 1.43 3m9iA1 PHE 48 H -0.06 0.66 0.12 -0.55 8.34 8.50 3m9iA1 PHE 48 HA -0.28 -0.04 0.39 -0.75 4.62 3.93 3m9iA1 PHE 48 HB2 -0.61 0.09 0.12 -0.04 3.15 2.72 3m9iA1 PHE 48 HB3 -0.35 -0.04 -0.05 -0.04 3.06 2.59 3m9iA1 PHE 48 HD2 -0.50 0.02 0.00 -0.04 7.28 6.76 3m9iA1 PHE 48 HE2 -0.13 -0.00 -0.04 -0.04 7.38 7.17 3m9iA1 PHE 48 HZ -0.05 0.07 -0.16 -0.04 7.32 7.14 3m9iA1 GLY 49 H 0.03 0.77 -0.25 -0.55 8.43 8.43 3m9iA1 GLY 49 HA2 0.09 0.05 0.42 -0.51 4.01 4.05 3m9iA1 GLY 49 HA3 0.08 0.04 0.26 -0.51 4.01 3.87 3m9iA1 LEU 50 H -0.02 0.89 -0.03 -0.55 8.37 8.66 3m9iA1 LEU 50 HA -0.08 -0.03 0.68 -0.75 4.35 4.17 3m9iA1 LEU 50 HB2 -0.06 0.16 0.12 -0.04 1.64 1.82 3m9iA1 LEU 50 HB3 -0.07 -0.11 0.07 -0.04 1.64 1.50 3m9iA1 LEU 50 HG 0.01 0.19 0.09 -0.04 1.64 1.88 3m9iA1 LEU 50 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 3m9iA1 LEU 50 HD23 -0.10 -0.03 -0.07 -0.04 0.89 0.65 3m9iA1 ALA 51 H -0.05 0.70 -0.10 -0.55 8.40 8.40 3m9iA1 ALA 51 HA -0.13 -0.01 0.44 -0.75 4.34 3.89 3m9iA1 ALA 51 HB3 -0.10 0.03 0.09 -0.04 1.41 1.40 3m9iA1 LEU 52 H 0.11 0.58 -0.16 -0.55 8.37 8.36 3m9iA1 LEU 52 HA 0.24 0.03 0.46 -0.75 4.35 4.34 3m9iA1 LEU 52 HB2 0.34 0.10 0.12 -0.04 1.64 2.16 3m9iA1 LEU 52 HB3 0.17 0.06 0.18 -0.04 1.64 2.00 3m9iA1 LEU 52 HG 0.19 -0.07 -0.29 -0.04 1.64 1.43 3m9iA1 LEU 52 HD13 0.17 0.00 0.00 -0.04 0.93 1.06 3m9iA1 LEU 52 HD23 0.40 0.01 -0.12 -0.04 0.89 1.13 3m9iA1 ALA 53 H 0.02 0.54 0.01 -0.55 8.40 8.43 3m9iA1 ALA 53 HA 0.01 0.12 0.38 -0.75 4.34 4.10 3m9iA1 ALA 53 HB3 -0.11 -0.02 0.03 -0.04 1.41 1.27 3m9iA1 THR 54 H -0.03 0.55 -0.40 -0.55 8.28 7.86 3m9iA1 THR 54 HA -0.03 -0.00 0.41 -0.75 4.39 4.01 3m9iA1 THR 54 HB -0.09 0.17 0.15 -0.04 4.32 4.52 3m9iA1 THR 54 HG23 -0.09 -0.03 -0.16 -0.04 1.22 0.90 3m9iA1 LEU 55 H 0.05 0.63 -0.09 -0.55 8.37 8.41 3m9iA1 LEU 55 HA 0.09 -0.03 0.41 -0.75 4.35 4.06 3m9iA1 LEU 55 HB2 0.15 0.22 0.28 -0.04 1.64 2.25 3m9iA1 LEU 55 HB3 0.12 -0.09 -0.04 -0.04 1.64 1.58 3m9iA1 LEU 55 HG 0.20 -0.12 0.12 -0.04 1.64 1.79 3m9iA1 LEU 55 HD13 0.20 -0.03 0.02 -0.04 0.93 1.08 3m9iA1 LEU 55 HD23 0.30 0.07 -0.04 -0.04 0.89 1.18 3m9iA1 VAL 56 H 0.07 1.03 -0.10 -0.55 8.24 8.69 3m9iA1 VAL 56 HA 0.04 -0.05 0.25 -0.75 4.13 3.62 3m9iA1 VAL 56 HB 0.06 0.11 0.07 -0.04 2.12 2.31 3m9iA1 VAL 56 HG13 0.05 -0.03 -0.13 -0.04 0.97 0.81 3m9iA1 VAL 56 HG23 0.16 0.04 -0.04 -0.04 0.95 1.08 3m9iA1 GLN 57 H 0.00 0.42 -0.56 -0.55 8.47 7.79 3m9iA1 GLN 57 HA -0.05 -0.03 0.48 -0.75 4.36 4.01 3m9iA1 GLN 57 HB2 -0.01 0.23 0.24 -0.04 2.15 2.57 3m9iA1 GLN 57 HB3 -0.00 -0.07 0.04 -0.04 2.02 1.95 3m9iA1 GLN 57 HG2 -0.02 0.06 0.04 -0.04 2.40 2.44 3m9iA1 GLN 57 HG3 -0.02 -0.04 -0.01 -0.04 2.39 2.28 3m9iA1 GLN 57 HE21 0.01 -0.01 0.03 -0.04 6.97 6.95 3m9iA1 GLN 57 HE22 -0.01 -0.09 0.00 -0.04 7.69 7.55 3m9iA1 ALA 58 H 0.02 0.39 -0.29 -0.55 8.40 7.96 3m9iA1 ALA 58 HA 0.04 0.17 0.93 -0.75 4.34 4.73 3m9iA1 ALA 58 HB3 0.07 0.01 0.06 -0.04 1.41 1.51 3m9iA1 VAL 59 H 0.02 0.78 0.16 -0.55 8.24 8.65 3m9iA1 VAL 59 HA 0.03 0.13 0.91 -0.75 4.13 4.44 3m9iA1 VAL 59 HB 0.04 0.16 0.06 -0.04 2.12 2.34 3m9iA1 VAL 59 HG13 -0.02 -0.05 0.03 -0.04 0.97 0.89 3m9iA1 VAL 59 HG23 0.07 0.01 -0.10 -0.04 0.95 0.89 3m9iA1 GLY 60 H -0.11 0.35 -0.24 -0.55 8.43 7.88 3m9iA1 GLY 60 HA2 -0.08 0.02 0.39 -0.51 4.01 3.82 3m9iA1 GLY 60 HA3 -0.26 0.31 0.34 -0.51 4.01 3.90 3m9iA1 HIS 61 H -0.13 0.14 -0.20 -0.55 8.41 7.67 3m9iA1 HIS 61 HA -0.05 0.23 0.65 -0.75 4.63 4.70 3m9iA1 HIS 61 HB2 -0.01 0.03 -0.01 -0.04 3.26 3.23 3m9iA1 HIS 61 HB3 -0.02 0.03 0.04 -0.04 3.20 3.20 3m9iA1 HIS 61 HD2 -0.01 0.06 -0.01 -0.04 6.97 6.96 3m9iA1 HIS 61 HE1 -0.05 0.02 -0.03 -0.04 7.75 7.65 3m9iA1 ILE 62 H 0.03 0.00 -0.28 -0.55 8.25 7.46 3m9iA1 ILE 62 HA 0.05 0.19 0.63 -0.75 4.18 4.29 3m9iA1 ILE 62 HB 0.04 -0.05 0.10 -0.04 1.89 1.94 3m9iA1 ILE 62 HG12 0.08 0.03 0.03 -0.04 1.49 1.58 3m9iA1 ILE 62 HG13 0.06 0.02 -0.02 -0.04 1.21 1.22 3m9iA1 ILE 62 HG23 0.05 -0.02 -0.14 -0.04 0.93 0.78 3m9iA1 ILE 62 HD13 0.08 -0.00 0.00 -0.04 0.88 0.92 3m9iA1 SER 63 H -0.02 -0.03 -0.19 -0.55 8.46 7.68 3m9iA1 SER 63 HA 0.02 0.21 0.61 -0.75 4.49 4.57 3m9iA1 SER 63 HB2 -0.30 -0.07 0.11 -0.04 3.95 3.64 3m9iA1 SER 63 HB3 -0.15 0.14 -0.03 -0.04 3.93 3.86 3m9iA1 GLY 64 H -0.03 0.09 -0.01 -0.55 8.43 7.93 3m9iA1 GLY 64 HA2 -0.06 0.24 0.41 -0.51 4.01 4.08 3m9iA1 GLY 64 HA3 0.09 0.16 0.82 -0.51 4.01 4.57 3m9iA1 ALA 65 H -0.00 -0.01 -0.23 -0.55 8.40 7.61 3m9iA1 ALA 65 HA 0.04 -0.05 0.11 -0.75 4.34 3.69 3m9iA1 ALA 65 HB3 0.10 0.06 -0.25 -0.04 1.41 1.28 3m9iA1 HIS 66 H 0.20 0.08 -0.36 -0.55 8.41 7.79 3m9iA1 HIS 66 HA 0.22 0.17 0.29 -0.75 4.63 4.56 3m9iA1 HIS 66 HB2 0.26 -0.13 0.03 -0.04 3.26 3.38 3m9iA1 HIS 66 HB3 0.26 -0.09 -0.04 -0.04 3.20 3.29 3m9iA1 HIS 66 HD2 0.22 0.09 -0.47 -0.04 6.97 6.77 3m9iA1 HIS 66 HE1 -0.38 0.02 -0.05 -0.04 7.75 7.30 3m9iA1 VAL 67 H 0.10 0.04 -0.17 -0.55 8.24 7.66 3m9iA1 VAL 67 HA -0.02 0.01 0.20 -0.75 4.13 3.56 3m9iA1 VAL 67 HB -0.09 0.32 -0.31 -0.04 2.12 2.00 3m9iA1 VAL 67 HG13 -0.26 -0.01 0.04 -0.04 0.97 0.70 3m9iA1 VAL 67 HG23 0.01 -0.03 -0.33 -0.04 0.95 0.55 3m9iA1 ASN 68 H 0.17 -0.04 -0.91 -0.55 8.53 7.20 3m9iA1 ASN 68 HA -0.02 0.17 0.80 -0.75 4.76 4.96 3m9iA1 ASN 68 HB2 0.01 0.31 -0.14 -0.04 2.88 3.02 3m9iA1 ASN 68 HB3 0.13 -0.13 0.11 -0.04 2.79 2.87 3m9iA1 ASN 68 HD21 -0.01 0.71 0.46 -0.04 7.03 8.15 3m9iA1 ASN 68 HD22 0.04 0.07 0.12 -0.04 7.74 7.93 3m9iA1 PRO 69 HA 0.18 0.07 0.35 -0.51 4.44 4.54 3m9iA1 PRO 69 HB2 -0.08 0.01 0.07 -0.04 2.28 2.24 3m9iA1 PRO 69 HB3 0.18 0.11 0.08 -0.04 2.02 2.34 3m9iA1 PRO 69 HG2 -0.09 0.07 0.02 -0.04 2.03 2.00 3m9iA1 PRO 69 HG3 0.09 0.12 0.06 -0.04 2.03 2.27 3m9iA1 PRO 69 HD2 -0.09 -0.15 0.17 -0.04 3.68 3.57 3m9iA1 PRO 69 HD3 0.01 0.30 0.01 -0.04 3.65 3.93 3m9iA1 ALA 70 H -0.00 0.09 -0.29 -0.55 8.40 7.65 3m9iA1 ALA 70 HA 0.10 0.09 0.40 -0.75 4.34 4.18 3m9iA1 ALA 70 HB3 -0.01 0.08 -0.10 -0.04 1.41 1.35 3m9iA1 VAL 71 H 0.12 0.21 -0.22 -0.55 8.24 7.79 3m9iA1 VAL 71 HA -0.03 0.12 0.50 -0.75 4.13 3.96 3m9iA1 VAL 71 HB 0.16 -0.02 0.14 -0.04 2.12 2.35 3m9iA1 VAL 71 HG13 -0.07 0.02 -0.09 -0.04 0.97 0.80 3m9iA1 VAL 71 HG23 0.15 0.02 0.02 -0.04 0.95 1.10 3m9iA1 THR 72 H 0.27 0.49 -0.09 -0.55 8.28 8.40 3m9iA1 THR 72 HA 0.54 0.06 0.29 -0.75 4.39 4.53 3m9iA1 THR 72 HB 0.31 0.13 0.05 -0.04 4.32 4.77 3m9iA1 THR 72 HG23 0.18 0.02 -0.03 -0.04 1.22 1.35 3m9iA1 PHE 73 H 0.30 0.28 -0.58 -0.55 8.34 7.80 3m9iA1 PHE 73 HA 0.10 -0.01 0.44 -0.75 4.62 4.41 3m9iA1 PHE 73 HB2 0.10 0.02 0.11 -0.04 3.15 3.34 3m9iA1 PHE 73 HB3 0.05 0.22 0.22 -0.04 3.06 3.50 3m9iA1 PHE 73 HD2 0.04 0.02 -0.06 -0.04 7.28 7.24 3m9iA1 PHE 73 HE2 0.03 -0.01 0.03 -0.04 7.38 7.39 3m9iA1 PHE 73 HZ 0.03 0.00 -0.01 -0.04 7.32 7.31 3m9iA1 ALA 74 H 0.14 0.52 -0.08 -0.55 8.40 8.43 3m9iA1 ALA 74 HA -0.11 -0.01 0.30 -0.75 4.34 3.76 3m9iA1 ALA 74 HB3 -0.37 0.05 0.09 -0.04 1.41 1.14 3m9iA1 PHE 75 H 0.09 0.41 -0.35 -0.55 8.34 7.94 3m9iA1 PHE 75 HA 0.16 0.14 0.38 -0.75 4.62 4.55 3m9iA1 PHE 75 HB2 0.04 0.04 0.02 -0.04 3.15 3.21 3m9iA1 PHE 75 HB3 0.05 -0.04 -0.18 -0.04 3.06 2.85 3m9iA1 PHE 75 HD2 -0.40 -0.03 -0.15 -0.04 7.28 6.66 3m9iA1 PHE 75 HE2 -0.42 0.01 -0.10 -0.04 7.38 6.83 3m9iA1 PHE 75 HZ -0.31 0.04 -0.12 -0.04 7.32 6.90 3m9iA1 LEU 76 H 0.06 0.42 -0.27 -0.55 8.37 8.04 3m9iA1 LEU 76 HA 0.02 -0.01 0.48 -0.75 4.35 4.09 3m9iA1 LEU 76 HB2 0.01 -0.04 0.10 -0.04 1.64 1.68 3m9iA1 LEU 76 HB3 -0.20 0.16 0.26 -0.04 1.64 1.83 3m9iA1 LEU 76 HG -0.12 0.03 -0.18 -0.04 1.64 1.33 3m9iA1 LEU 76 HD13 -0.01 -0.04 0.00 -0.04 0.93 0.84 3m9iA1 LEU 76 HD23 0.02 -0.03 -0.03 -0.04 0.89 0.81 3m9iA1 VAL 77 H -0.31 0.65 0.04 -0.55 8.24 8.07 3m9iA1 VAL 77 HA -0.11 0.03 0.48 -0.75 4.13 3.78 3m9iA1 VAL 77 HB -0.10 -0.03 0.08 -0.04 2.12 2.02 3m9iA1 VAL 77 HG13 -0.76 0.03 0.05 -0.04 0.97 0.24 3m9iA1 VAL 77 HG23 -0.11 0.02 -0.01 -0.04 0.95 0.82 3m9iA1 GLY 78 H 0.07 0.42 -0.39 -0.55 8.43 7.99 3m9iA1 GLY 78 HA2 0.21 -0.00 0.35 -0.51 4.01 4.06 3m9iA1 GLY 78 HA3 0.34 0.05 0.28 -0.51 4.01 4.17 3m9iA1 SER 79 H 0.05 0.14 -1.28 -0.55 8.46 6.82 3m9iA1 SER 79 HA 0.03 -0.00 0.35 -0.75 4.49 4.12 3m9iA1 SER 79 HB2 0.04 0.15 -0.05 -0.04 3.95 4.06 3m9iA1 SER 79 HB3 0.03 -0.11 0.15 -0.04 3.93 3.95 3m9iA1 GLN 80 H 0.07 0.39 0.12 -0.55 8.47 8.51 3m9iA1 GLN 80 HA 0.01 0.13 0.65 -0.75 4.36 4.39 3m9iA1 GLN 80 HB2 0.24 0.01 -0.07 -0.04 2.15 2.28 3m9iA1 GLN 80 HB3 0.04 -0.09 0.11 -0.04 2.02 2.05 3m9iA1 GLN 80 HG2 -0.01 -0.04 0.05 -0.04 2.40 2.35 3m9iA1 GLN 80 HG3 0.00 0.30 -0.47 -0.04 2.39 2.18 3m9iA1 GLN 80 HE21 -0.04 0.02 -0.04 -0.04 6.97 6.87 3m9iA1 GLN 80 HE22 -0.02 -0.05 0.00 -0.04 7.69 7.59 3m9iA1 MET 81 H 0.02 0.21 0.08 -0.55 8.47 8.23 3m9iA1 MET 81 HA -0.05 0.10 0.60 -0.75 4.52 4.41 3m9iA1 MET 81 HB2 0.04 0.00 -0.29 -0.04 2.15 1.86 3m9iA1 MET 81 HB3 -0.07 -0.12 -0.15 -0.04 2.03 1.66 3m9iA1 MET 81 HG2 -0.17 0.00 0.08 -0.04 2.63 2.50 3m9iA1 MET 81 HG3 -0.03 0.18 -0.28 -0.04 2.56 2.38 3m9iA1 MET 81 HE3 -0.98 -0.03 -0.21 -0.04 2.10 0.85 3m9iA1 SER 82 H -0.06 0.16 0.14 -0.55 8.46 8.15 3m9iA1 SER 82 HA -0.03 0.18 0.56 -0.75 4.49 4.45 3m9iA1 SER 82 HB2 -0.06 -0.00 0.12 -0.04 3.95 3.97 3m9iA1 SER 82 HB3 -0.06 0.17 0.14 -0.04 3.93 4.14 3m9iA1 LEU 83 H -0.01 0.27 0.22 -0.55 8.37 8.29 3m9iA1 LEU 83 HA 0.01 0.08 0.29 -0.75 4.35 3.97 3m9iA1 LEU 83 HB2 0.00 0.09 0.16 -0.04 1.64 1.85 3m9iA1 LEU 83 HB3 0.00 -0.01 0.06 -0.04 1.64 1.66 3m9iA1 LEU 83 HG 0.03 -0.01 -0.03 -0.04 1.64 1.59 3m9iA1 LEU 83 HD13 0.04 -0.01 0.07 -0.04 0.93 1.00 3m9iA1 LEU 83 HD23 0.02 0.02 0.01 -0.04 0.89 0.90 3m9iA1 LEU 84 H -0.03 -0.08 -0.93 -0.55 8.37 6.78 3m9iA1 LEU 84 HA 0.01 0.16 0.59 -0.75 4.35 4.36 3m9iA1 LEU 84 HB2 -0.03 0.04 0.02 -0.04 1.64 1.62 3m9iA1 LEU 84 HB3 -0.08 -0.08 0.08 -0.04 1.64 1.52 3m9iA1 LEU 84 HG -0.06 0.04 -0.01 -0.04 1.64 1.57 3m9iA1 LEU 84 HD13 -0.25 0.00 -0.13 -0.04 0.93 0.51 3m9iA1 LEU 84 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.87 3m9iA1 ARG 85 H -0.05 0.14 0.09 -0.55 8.46 8.08 3m9iA1 ARG 85 HA 0.19 0.04 0.42 -0.75 4.34 4.24 3m9iA1 ARG 85 HB2 -0.07 -0.04 0.20 -0.04 1.90 1.95 3m9iA1 ARG 85 HB3 -0.13 0.04 0.13 -0.04 1.80 1.79 3m9iA1 ARG 85 HG2 -0.14 -0.03 -0.05 -0.04 1.67 1.41 3m9iA1 ARG 85 HG3 0.47 -0.02 0.06 -0.04 1.67 2.14 3m9iA1 ARG 85 HD2 -0.07 -0.05 0.07 -0.04 3.22 3.13 3m9iA1 ARG 85 HD3 -0.30 0.07 0.01 -0.04 3.22 2.96 3m9iA1 ALA 86 H -0.05 0.51 -0.16 -0.55 8.40 8.16 3m9iA1 ALA 86 HA -0.08 0.02 0.26 -0.75 4.34 3.78 3m9iA1 ALA 86 HB3 0.04 0.04 -0.09 -0.04 1.41 1.36 3m9iA1 ILE 87 H 0.07 0.26 -0.74 -0.55 8.25 7.29 3m9iA1 ILE 87 HA 0.13 0.02 0.44 -0.75 4.18 4.01 3m9iA1 ILE 87 HB 0.08 0.24 0.15 -0.04 1.89 2.33 3m9iA1 ILE 87 HG12 0.09 -0.08 0.02 -0.04 1.49 1.48 3m9iA1 ILE 87 HG13 0.07 0.09 0.06 -0.04 1.21 1.40 3m9iA1 ILE 87 HG23 0.09 -0.02 -0.11 -0.04 0.93 0.85 3m9iA1 ILE 87 HD13 0.05 -0.03 0.06 -0.04 0.88 0.92 3m9iA1 CYS 88 H 0.14 0.41 0.01 -0.55 8.50 8.52 3m9iA1 CYS 88 HA 0.13 0.03 0.44 -0.75 4.58 4.42 3m9iA1 CYS 88 HB2 0.22 0.09 0.18 -0.04 2.97 3.42 3m9iA1 CYS 88 HB3 -0.08 -0.05 0.05 -0.04 2.97 2.84 3m9iA1 TYR 89 H 0.34 0.55 -0.25 -0.55 8.29 8.38 3m9iA1 TYR 89 HA 0.00 0.04 0.46 -0.75 4.56 4.31 3m9iA1 TYR 89 HB2 0.09 0.17 0.10 -0.04 3.06 3.37 3m9iA1 TYR 89 HB3 0.08 -0.09 -0.10 -0.04 2.98 2.83 3m9iA1 TYR 89 HD2 -0.09 -0.08 -0.07 -0.04 7.15 6.87 3m9iA1 TYR 89 HE2 -0.46 0.08 -0.02 -0.04 6.85 6.40 3m9iA1 VAL 90 H 0.24 0.58 -0.05 -0.55 8.24 8.46 3m9iA1 VAL 90 HA 0.19 -0.08 0.34 -0.75 4.13 3.83 3m9iA1 VAL 90 HB 0.18 0.15 0.13 -0.04 2.12 2.53 3m9iA1 VAL 90 HG13 0.23 -0.02 -0.06 -0.04 0.97 1.08 3m9iA1 VAL 90 HG23 0.23 0.05 0.08 -0.04 0.95 1.28 3m9iA1 VAL 91 H 0.15 0.44 -0.43 -0.55 8.24 7.85 3m9iA1 VAL 91 HA 0.14 0.06 0.52 -0.75 4.13 4.09 3m9iA1 VAL 91 HB 0.13 0.06 0.14 -0.04 2.12 2.41 3m9iA1 VAL 91 HG13 0.13 -0.01 -0.10 -0.04 0.97 0.95 3m9iA1 VAL 91 HG23 0.12 0.12 0.01 -0.04 0.95 1.15 3m9iA1 ALA 92 H 0.12 0.75 0.04 -0.55 8.40 8.76 3m9iA1 ALA 92 HA 0.21 0.01 0.40 -0.75 4.34 4.21 3m9iA1 ALA 92 HB3 0.05 -0.01 0.14 -0.04 1.41 1.55 3m9iA1 GLN 93 H 0.10 0.92 -0.21 -0.55 8.47 8.73 3m9iA1 GLN 93 HA 0.02 0.09 0.36 -0.75 4.36 4.08 3m9iA1 GLN 93 HB2 0.11 0.04 0.05 -0.04 2.15 2.31 3m9iA1 GLN 93 HB3 0.06 -0.05 -0.15 -0.04 2.02 1.84 3m9iA1 GLN 93 HG2 0.03 -0.07 -0.14 -0.04 2.40 2.17 3m9iA1 GLN 93 HG3 0.04 0.17 -0.04 -0.04 2.39 2.51 3m9iA1 GLN 93 HE21 0.36 0.02 -0.32 -0.04 6.97 6.99 3m9iA1 GLN 93 HE22 0.19 -0.04 -0.16 -0.04 7.69 7.63 3m9iA1 LEU 94 H 0.14 0.57 -0.12 -0.55 8.37 8.41 3m9iA1 LEU 94 HA 0.24 -0.03 0.46 -0.75 4.35 4.27 3m9iA1 LEU 94 HB2 0.16 0.12 0.17 -0.04 1.64 2.05 3m9iA1 LEU 94 HB3 0.21 -0.03 0.04 -0.04 1.64 1.81 3m9iA1 LEU 94 HG 0.16 0.11 0.17 -0.04 1.64 2.04 3m9iA1 LEU 94 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.90 3m9iA1 LEU 94 HD23 0.05 -0.04 -0.01 -0.04 0.89 0.85 3m9iA1 LEU 95 H 0.20 0.55 -0.33 -0.55 8.37 8.25 3m9iA1 LEU 95 HA 0.23 0.05 0.56 -0.75 4.35 4.43 3m9iA1 LEU 95 HB2 0.35 0.08 0.18 -0.04 1.64 2.21 3m9iA1 LEU 95 HB3 0.40 -0.05 -0.02 -0.04 1.64 1.94 3m9iA1 LEU 95 HG 0.19 0.09 -0.01 -0.04 1.64 1.87 3m9iA1 LEU 95 HD13 0.13 -0.03 -0.09 -0.04 0.93 0.90 3m9iA1 LEU 95 HD23 0.17 -0.01 -0.02 -0.04 0.89 0.99 3m9iA1 GLY 96 H 0.11 0.86 0.13 -0.55 8.43 8.98 3m9iA1 GLY 96 HA2 -1.21 -0.02 0.50 -0.51 4.01 2.77 3m9iA1 GLY 96 HA3 -0.53 0.18 0.52 -0.51 4.01 3.67 3m9iA1 ALA 97 H 0.02 0.78 -0.15 -0.55 8.40 8.51 3m9iA1 ALA 97 HA 0.03 0.05 0.30 -0.75 4.34 3.97 3m9iA1 ALA 97 HB3 0.14 0.02 0.09 -0.04 1.41 1.63 3m9iA1 VAL 98 H 0.13 0.56 -0.05 -0.55 8.24 8.34 3m9iA1 VAL 98 HA 0.00 0.00 0.37 -0.75 4.13 3.75 3m9iA1 VAL 98 HB 0.12 0.08 0.15 -0.04 2.12 2.42 3m9iA1 VAL 98 HG13 -0.00 -0.01 -0.05 -0.04 0.97 0.87 3m9iA1 VAL 98 HG23 0.04 0.02 0.09 -0.04 0.95 1.06 3m9iA1 ALA 99 H -0.02 0.41 -0.63 -0.55 8.40 7.61 3m9iA1 ALA 99 HA 0.01 0.01 0.52 -0.75 4.34 4.13 3m9iA1 ALA 99 HB3 -0.10 0.04 0.16 -0.04 1.41 1.47 3m9iA1 GLY 100 H -0.14 0.88 0.24 -0.55 8.43 8.87 3m9iA1 GLY 100 HA2 -0.03 -0.08 0.40 -0.51 4.01 3.78 3m9iA1 GLY 100 HA3 0.00 0.20 0.50 -0.51 4.01 4.19 3m9iA1 ALA 101 H 0.01 0.44 -0.50 -0.55 8.40 7.81 3m9iA1 ALA 101 HA 0.04 0.09 0.46 -0.75 4.34 4.18 3m9iA1 ALA 101 HB3 -0.01 0.02 -0.05 -0.04 1.41 1.33 3m9iA1 ALA 102 H 0.01 0.43 -0.15 -0.55 8.40 8.15 3m9iA1 ALA 102 HA -0.04 0.05 0.50 -0.75 4.34 4.10 3m9iA1 ALA 102 HB3 -0.02 0.02 0.18 -0.04 1.41 1.54 3m9iA1 VAL 103 H 0.05 0.57 -0.04 -0.55 8.24 8.28 3m9iA1 VAL 103 HA 0.08 0.03 0.43 -0.75 4.13 3.92 3m9iA1 VAL 103 HB 0.04 0.08 0.07 -0.04 2.12 2.27 3m9iA1 VAL 103 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 3m9iA1 VAL 103 HG23 -0.05 0.04 -0.00 -0.04 0.95 0.90 3m9iA1 LEU 104 H 0.27 0.50 -0.13 -0.55 8.37 8.47 3m9iA1 LEU 104 HA 0.16 -0.03 0.37 -0.75 4.35 4.10 3m9iA1 LEU 104 HB2 -0.22 -0.02 0.18 -0.04 1.64 1.53 3m9iA1 LEU 104 HB3 0.03 0.09 0.16 -0.04 1.64 1.87 3m9iA1 LEU 104 HG -0.09 0.01 -0.34 -0.04 1.64 1.18 3m9iA1 LEU 104 HD13 -0.40 0.00 0.06 -0.04 0.93 0.55 3m9iA1 LEU 104 HD23 -0.15 0.04 -0.18 -0.04 0.89 0.55 3m9iA1 TYR 105 H 0.18 0.34 -0.57 -0.55 8.29 7.69 3m9iA1 TYR 105 HA -0.05 0.01 0.39 -0.75 4.56 4.16 3m9iA1 TYR 105 HB2 -0.03 0.10 0.15 -0.04 3.06 3.24 3m9iA1 TYR 105 HB3 -0.01 0.26 0.20 -0.04 2.98 3.38 3m9iA1 TYR 105 HD2 -0.03 0.01 -0.20 -0.04 7.15 6.89 3m9iA1 TYR 105 HE2 -0.04 -0.02 -0.04 -0.04 6.85 6.71 3m9iA1 SER 106 H 0.20 0.35 -0.11 -0.55 8.46 8.35 3m9iA1 SER 106 HA 0.12 0.03 0.52 -0.75 4.49 4.41 3m9iA1 SER 106 HB2 0.08 -0.10 0.04 -0.04 3.95 3.93 3m9iA1 SER 106 HB3 0.13 -0.01 0.13 -0.04 3.93 4.14 3m9iA1 VAL 107 H 0.10 0.52 -0.08 -0.55 8.24 8.22 3m9iA1 VAL 107 HA 0.05 0.02 0.55 -0.75 4.13 3.99 3m9iA1 VAL 107 HB 0.11 -0.08 0.06 -0.04 2.12 2.16 3m9iA1 VAL 107 HG13 0.11 -0.02 -0.02 -0.04 0.97 1.01 3m9iA1 VAL 107 HG23 0.18 0.07 0.00 -0.04 0.95 1.16 3m9iA1 THR 108 H -0.04 0.30 -0.36 -0.55 8.28 7.64 3m9iA1 THR 108 HA 0.01 0.11 0.83 -0.75 4.39 4.59 3m9iA1 THR 108 HB -0.08 0.00 0.07 -0.04 4.32 4.28 3m9iA1 THR 108 HG23 -0.20 -0.02 0.12 -0.04 1.22 1.08 3m9iA1 PRO 109 HA -0.14 0.15 0.48 -0.51 4.44 4.43 3m9iA1 PRO 109 HB2 -0.30 -0.10 0.10 -0.04 2.28 1.94 3m9iA1 PRO 109 HB3 -0.12 0.00 0.12 -0.04 2.02 1.98 3m9iA1 PRO 109 HG2 0.04 -0.01 0.10 -0.04 2.03 2.12 3m9iA1 PRO 109 HG3 0.00 0.08 0.08 -0.04 2.03 2.16 3m9iA1 PRO 109 HD2 -0.31 0.03 0.23 -0.04 3.68 3.58 3m9iA1 PRO 109 HD3 0.08 0.32 0.32 -0.04 3.65 4.33 3m9iA1 PRO 110 HA -0.25 0.20 0.45 -0.51 4.44 4.33 3m9iA1 PRO 110 HB2 -0.12 -0.06 0.08 -0.04 2.28 2.13 3m9iA1 PRO 110 HB3 -0.13 0.05 0.10 -0.04 2.02 2.01 3m9iA1 PRO 110 HG2 -0.10 -0.02 0.11 -0.04 2.03 1.98 3m9iA1 PRO 110 HG3 -0.18 0.15 0.14 -0.04 2.03 2.10 3m9iA1 PRO 110 HD2 -0.12 0.00 0.23 -0.04 3.68 3.76 3m9iA1 PRO 110 HD3 -0.14 0.23 0.26 -0.04 3.65 3.97 3m9iA1 ALA 111 H -0.17 0.04 -0.27 -0.55 8.40 7.44 3m9iA1 ALA 111 HA -0.15 0.11 0.37 -0.75 4.34 3.92 3m9iA1 ALA 111 HB3 -0.13 -0.02 0.03 -0.04 1.41 1.25 3m9iA1 VAL 112 H -0.37 0.35 -0.43 -0.55 8.24 7.24 3m9iA1 VAL 112 HA -0.46 0.18 0.79 -0.75 4.13 3.89 3m9iA1 VAL 112 HB -0.87 0.07 0.09 -0.04 2.12 1.36 3m9iA1 VAL 112 HG13 -1.83 -0.02 -0.10 -0.04 0.97 -1.02 3m9iA1 VAL 112 HG23 -1.17 -0.04 -0.04 -0.04 0.95 -0.34 3m9iA1 ARG 113 H -0.36 0.52 -0.04 -0.55 8.46 8.03 3m9iA1 ARG 113 HA -0.23 -0.04 0.44 -0.75 4.34 3.75 3m9iA1 ARG 113 HB2 -0.17 -0.08 0.01 -0.04 1.90 1.63 3m9iA1 ARG 113 HB3 -0.25 0.01 0.01 -0.04 1.80 1.53 3m9iA1 ARG 113 HG2 -0.32 0.14 -0.15 -0.04 1.67 1.30 3m9iA1 ARG 113 HG3 -0.26 0.04 0.18 -0.04 1.67 1.59 3m9iA1 ARG 113 HD2 -0.57 -0.10 0.02 -0.04 3.22 2.54 3m9iA1 ARG 113 HD3 -0.52 0.09 0.07 -0.04 3.22 2.82 3m9iA1 GLY 114 H -0.19 0.41 0.24 -0.55 8.43 8.35 3m9iA1 GLY 114 HA2 -0.12 0.14 0.30 -0.51 4.01 3.82 3m9iA1 GLY 114 HA3 -0.12 -0.05 0.38 -0.51 4.01 3.71 3m9iA1 ASN 115 H -0.09 0.09 0.14 -0.55 8.53 8.13 3m9iA1 ASN 115 HA -0.06 0.21 0.57 -0.75 4.76 4.74 3m9iA1 ASN 115 HB2 -0.07 0.01 0.09 -0.04 2.88 2.88 3m9iA1 ASN 115 HB3 -0.07 -0.10 -0.01 -0.04 2.79 2.57 3m9iA1 ASN 115 HD21 -0.05 -0.02 -0.07 -0.04 7.03 6.85 3m9iA1 ASN 115 HD22 -0.06 0.05 -0.07 -0.04 7.74 7.62 3m9iA1 LEU 116 H -0.08 0.03 -0.33 -0.55 8.37 7.44 3m9iA1 LEU 116 HA -0.06 0.07 0.14 -0.75 4.35 3.75 3m9iA1 LEU 116 HB2 -0.00 0.06 -0.42 -0.04 1.64 1.24 3m9iA1 LEU 116 HB3 -0.05 0.09 0.34 -0.04 1.64 1.98 3m9iA1 LEU 116 HG -0.01 -0.04 0.07 -0.04 1.64 1.62 3m9iA1 LEU 116 HD13 0.05 0.03 -0.06 -0.04 0.93 0.91 3m9iA1 LEU 116 HD23 0.03 0.00 -0.03 -0.04 0.89 0.85 3m9iA1 ALA 117 H -0.07 -0.10 -0.14 -0.55 8.40 7.55 3m9iA1 ALA 117 HA -0.04 0.02 0.22 -0.75 4.34 3.78 3m9iA1 ALA 117 HB3 0.01 0.07 -0.04 -0.04 1.41 1.40 3m9iA1 LEU 118 H -0.07 0.03 -0.63 -0.55 8.37 7.15 3m9iA1 LEU 118 HA -0.12 0.04 0.24 -0.75 4.35 3.75 3m9iA1 LEU 118 HB2 -0.11 0.17 -0.02 -0.04 1.64 1.64 3m9iA1 LEU 118 HB3 -0.09 -0.12 -0.08 -0.04 1.64 1.31 3m9iA1 LEU 118 HG -0.13 0.20 -0.22 -0.04 1.64 1.44 3m9iA1 LEU 118 HD13 -0.20 -0.03 -0.00 -0.04 0.93 0.65 3m9iA1 LEU 118 HD23 -0.10 -0.02 -0.04 -0.04 0.89 0.69 3m9iA1 ASN 119 H -0.26 0.09 0.16 -0.55 8.53 7.97 3m9iA1 ASN 119 HA -0.18 0.19 0.63 -0.75 4.76 4.64 3m9iA1 ASN 119 HB2 -1.08 -0.10 0.10 -0.04 2.88 1.76 3m9iA1 ASN 119 HB3 -1.25 0.01 -0.08 -0.04 2.79 1.43 3m9iA1 ASN 119 HD21 -0.18 0.24 -0.67 -0.04 7.03 6.38 3m9iA1 ASN 119 HD22 -0.14 0.12 -0.44 -0.04 7.74 7.24 3m9iA1 THR 120 H 0.00 0.35 0.02 -0.55 8.28 8.11 3m9iA1 THR 120 HA 0.12 0.08 0.68 -0.75 4.39 4.51 3m9iA1 THR 120 HB 0.02 0.00 -0.13 -0.04 4.32 4.18 3m9iA1 THR 120 HG23 -0.02 -0.00 -0.40 -0.04 1.22 0.76 3m9iA1 LEU 121 H 0.10 0.06 0.05 -0.55 8.37 8.03 3m9iA1 LEU 121 HA 0.09 0.07 0.64 -0.75 4.35 4.40 3m9iA1 LEU 121 HB2 0.03 -0.03 0.09 -0.04 1.64 1.68 3m9iA1 LEU 121 HB3 0.02 0.11 0.07 -0.04 1.64 1.79 3m9iA1 LEU 121 HG -0.03 -0.02 0.06 -0.04 1.64 1.60 3m9iA1 LEU 121 HD13 -0.12 -0.01 -0.06 -0.04 0.93 0.71 3m9iA1 LEU 121 HD23 -0.21 -0.02 -0.07 -0.04 0.89 0.54 3m9iA1 HIS 122 H 0.17 0.99 0.47 -0.55 8.41 9.49 3m9iA1 HIS 122 HA 0.00 0.02 0.42 -0.75 4.63 4.32 3m9iA1 HIS 122 HB2 -0.01 0.11 0.24 -0.04 3.26 3.57 3m9iA1 HIS 122 HB3 -0.03 -0.18 0.33 -0.04 3.20 3.29 3m9iA1 HIS 122 HD2 0.01 0.00 0.14 -0.04 6.97 7.08 3m9iA1 HIS 122 HE1 -0.04 -0.09 0.02 -0.04 7.75 7.60 3m9iA1 PRO 123 HA 0.03 -0.03 0.43 -0.51 4.44 4.36 3m9iA1 PRO 123 HB2 -0.01 -0.00 0.02 -0.04 2.28 2.25 3m9iA1 PRO 123 HB3 -0.05 0.02 0.14 -0.04 2.02 2.09 3m9iA1 PRO 123 HG2 -0.27 0.02 0.10 -0.04 2.03 1.83 3m9iA1 PRO 123 HG3 -0.22 0.04 0.09 -0.04 2.03 1.90 3m9iA1 PRO 123 HD2 -0.90 0.10 0.24 -0.04 3.68 3.09 3m9iA1 PRO 123 HD3 -0.21 0.14 0.20 -0.04 3.65 3.74 3m9iA1 GLY 124 H 0.05 0.10 0.14 -0.55 8.43 8.16 3m9iA1 GLY 124 HA2 0.04 -0.05 0.34 -0.51 4.01 3.83 3m9iA1 GLY 124 HA3 0.06 0.15 0.53 -0.51 4.01 4.23 3m9iA1 VAL 125 H 0.08 0.57 -0.32 -0.55 8.24 8.02 3m9iA1 VAL 125 HA 0.05 0.05 0.90 -0.75 4.13 4.37 3m9iA1 VAL 125 HB 0.09 0.34 0.14 -0.04 2.12 2.64 3m9iA1 VAL 125 HG13 0.07 -0.04 -0.13 -0.04 0.97 0.83 3m9iA1 VAL 125 HG23 0.04 -0.00 -0.06 -0.04 0.95 0.89 3m9iA1 SER 126 H 0.04 0.14 0.13 -0.55 8.46 8.22 3m9iA1 SER 126 HA 0.04 0.17 0.36 -0.75 4.49 4.31 3m9iA1 SER 126 HB2 0.05 -0.06 0.21 -0.04 3.95 4.12 3m9iA1 SER 126 HB3 0.04 0.18 0.15 -0.04 3.93 4.26 3m9iA1 VAL 127 H 0.08 0.19 0.20 -0.55 8.24 8.17 3m9iA1 VAL 127 HA -0.11 0.21 0.62 -0.75 4.13 4.09 3m9iA1 VAL 127 HB 0.16 0.01 0.05 -0.04 2.12 2.29 3m9iA1 VAL 127 HG13 0.08 0.03 0.07 -0.04 0.97 1.12 3m9iA1 VAL 127 HG23 0.29 0.01 0.07 -0.04 0.95 1.29 3m9iA1 GLY 128 H 0.08 0.09 0.00 -0.55 8.43 8.06 3m9iA1 GLY 128 HA2 0.11 0.15 0.49 -0.51 4.01 4.25 3m9iA1 GLY 128 HA3 0.07 0.11 0.29 -0.51 4.01 3.97 3m9iA1 GLN 129 H 0.02 0.03 -0.31 -0.55 8.47 7.66 3m9iA1 GLN 129 HA -0.02 0.12 0.46 -0.75 4.36 4.17 3m9iA1 GLN 129 HB2 0.02 0.09 0.04 -0.04 2.15 2.25 3m9iA1 GLN 129 HB3 0.01 0.08 0.00 -0.04 2.02 2.07 3m9iA1 GLN 129 HG2 0.01 0.06 0.01 -0.04 2.40 2.44 3m9iA1 GLN 129 HG3 0.02 -0.14 0.06 -0.04 2.39 2.29 3m9iA1 GLN 129 HE21 0.02 0.09 0.05 -0.04 6.97 7.09 3m9iA1 GLN 129 HE22 0.01 -0.01 0.02 -0.04 7.69 7.68 3m9iA1 ALA 130 H -0.03 0.58 -0.19 -0.55 8.40 8.21 3m9iA1 ALA 130 HA -0.06 0.01 0.31 -0.75 4.34 3.84 3m9iA1 ALA 130 HB3 -0.17 0.05 0.08 -0.04 1.41 1.34 3m9iA1 THR 131 H -0.08 0.29 -0.74 -0.55 8.28 7.21 3m9iA1 THR 131 HA -0.14 0.03 0.50 -0.75 4.39 4.03 3m9iA1 THR 131 HB 0.04 0.15 0.16 -0.04 4.32 4.63 3m9iA1 THR 131 HG23 0.08 -0.03 -0.11 -0.04 1.22 1.11 3m9iA1 ILE 132 H -0.02 0.43 -0.05 -0.55 8.25 8.07 3m9iA1 ILE 132 HA 0.08 0.03 0.44 -0.75 4.18 3.97 3m9iA1 ILE 132 HB -0.08 0.03 0.24 -0.04 1.89 2.05 3m9iA1 ILE 132 HG12 0.02 0.39 0.21 -0.04 1.49 2.06 3m9iA1 ILE 132 HG13 -0.01 -0.07 0.02 -0.04 1.21 1.11 3m9iA1 ILE 132 HG23 -0.14 -0.01 -0.06 -0.04 0.93 0.68 3m9iA1 ILE 132 HD13 0.06 -0.01 0.01 -0.04 0.88 0.89 3m9iA1 VAL 133 H -0.09 0.82 -0.02 -0.55 8.24 8.41 3m9iA1 VAL 133 HA -0.11 0.03 0.38 -0.75 4.13 3.67 3m9iA1 VAL 133 HB -0.09 0.09 0.12 -0.04 2.12 2.20 3m9iA1 VAL 133 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 3m9iA1 VAL 133 HG23 -0.32 0.04 -0.01 -0.04 0.95 0.63 3m9iA1 GLU 134 H -0.06 0.61 -0.11 -0.55 8.60 8.49 3m9iA1 GLU 134 HA -0.01 -0.06 0.38 -0.75 4.29 3.84 3m9iA1 GLU 134 HB2 -0.12 0.16 0.18 -0.04 2.09 2.27 3m9iA1 GLU 134 HB3 -0.08 -0.12 -0.01 -0.04 1.99 1.74 3m9iA1 GLU 134 HG2 -0.14 0.12 0.12 -0.04 2.34 2.40 3m9iA1 GLU 134 HG3 -0.34 0.06 -0.02 -0.04 2.34 2.00 3m9iA1 ILE 135 H 0.05 0.48 -0.52 -0.55 8.25 7.71 3m9iA1 ILE 135 HA 0.01 0.05 0.51 -0.75 4.18 3.99 3m9iA1 ILE 135 HB 0.18 0.24 0.29 -0.04 1.89 2.55 3m9iA1 ILE 135 HG12 0.02 -0.12 0.14 -0.04 1.49 1.49 3m9iA1 ILE 135 HG13 0.03 0.20 0.13 -0.04 1.21 1.53 3m9iA1 ILE 135 HG23 -0.02 -0.03 -0.17 -0.04 0.93 0.67 3m9iA1 ILE 135 HD13 0.06 -0.03 -0.06 -0.04 0.88 0.81 3m9iA1 PHE 136 H 0.32 0.60 0.02 -0.55 8.34 8.73 3m9iA1 PHE 136 HA -0.07 0.03 0.58 -0.75 4.62 4.40 3m9iA1 PHE 136 HB2 -0.14 0.13 0.24 -0.04 3.15 3.35 3m9iA1 PHE 136 HB3 -0.21 -0.04 -0.01 -0.04 3.06 2.77 3m9iA1 PHE 136 HD2 -0.12 0.10 0.02 -0.04 7.28 7.25 3m9iA1 PHE 136 HE2 -0.06 -0.01 -0.02 -0.04 7.38 7.25 3m9iA1 PHE 136 HZ -0.04 0.00 -0.03 -0.04 7.32 7.21 3m9iA1 LEU 137 H 0.08 0.67 0.09 -0.55 8.37 8.67 3m9iA1 LEU 137 HA 0.03 0.03 0.38 -0.75 4.35 4.03 3m9iA1 LEU 137 HB2 0.00 -0.02 0.07 -0.04 1.64 1.65 3m9iA1 LEU 137 HB3 -0.01 0.03 0.01 -0.04 1.64 1.63 3m9iA1 LEU 137 HG 0.11 0.12 -0.06 -0.04 1.64 1.77 3m9iA1 LEU 137 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 3m9iA1 LEU 137 HD23 0.29 0.01 0.13 -0.04 0.89 1.28 3m9iA1 THR 138 H 0.02 0.33 -0.54 -0.55 8.28 7.55 3m9iA1 THR 138 HA 0.13 0.15 0.68 -0.75 4.39 4.60 3m9iA1 THR 138 HB -0.00 0.05 0.01 -0.04 4.32 4.33 3m9iA1 THR 138 HG23 0.07 0.01 -0.02 -0.04 1.22 1.24 3m9iA1 LEU 139 H -0.06 0.48 -0.04 -0.55 8.37 8.20 3m9iA1 LEU 139 HA -0.12 0.18 0.46 -0.75 4.35 4.12 3m9iA1 LEU 139 HB2 -0.21 0.17 0.23 -0.04 1.64 1.79 3m9iA1 LEU 139 HB3 -0.28 -0.05 0.18 -0.04 1.64 1.45 3m9iA1 LEU 139 HG -0.17 0.01 0.03 -0.04 1.64 1.47 3m9iA1 LEU 139 HD13 -0.35 -0.02 -0.06 -0.04 0.93 0.45 3m9iA1 LEU 139 HD23 -0.17 -0.02 -0.18 -0.04 0.89 0.48 3m9iA1 GLN 140 H -0.06 0.52 -0.06 -0.55 8.47 8.33 3m9iA1 GLN 140 HA -0.06 0.06 0.43 -0.75 4.36 4.02 3m9iA1 GLN 140 HB2 -0.00 -0.02 0.04 -0.04 2.15 2.13 3m9iA1 GLN 140 HB3 -0.04 -0.01 0.09 -0.04 2.02 2.02 3m9iA1 GLN 140 HG2 0.01 -0.07 -0.01 -0.04 2.40 2.29 3m9iA1 GLN 140 HG3 0.04 0.13 0.06 -0.04 2.39 2.58 3m9iA1 GLN 140 HE21 0.22 0.22 0.01 -0.04 6.97 7.38 3m9iA1 GLN 140 HE22 0.13 0.27 0.16 -0.04 7.69 8.21 3m9iA1 PHE 141 H 0.13 0.21 -0.43 -0.55 8.34 7.70 3m9iA1 PHE 141 HA -0.03 0.01 0.37 -0.75 4.62 4.21 3m9iA1 PHE 141 HB2 -0.00 0.18 0.16 -0.04 3.15 3.45 3m9iA1 PHE 141 HB3 -0.05 -0.01 0.20 -0.04 3.06 3.16 3m9iA1 PHE 141 HD2 -0.01 -0.07 -0.11 -0.04 7.28 7.05 3m9iA1 PHE 141 HE2 0.02 0.19 0.06 -0.04 7.38 7.60 3m9iA1 PHE 141 HZ 0.03 0.02 -0.03 -0.04 7.32 7.31 3m9iA1 VAL 142 H -0.06 0.88 -0.02 -0.55 8.24 8.49 3m9iA1 VAL 142 HA -0.46 -0.03 0.42 -0.75 4.13 3.30 3m9iA1 VAL 142 HB -0.25 0.13 0.19 -0.04 2.12 2.15 3m9iA1 VAL 142 HG13 -0.67 0.04 -0.19 -0.04 0.97 0.10 3m9iA1 VAL 142 HG23 -0.13 -0.04 0.06 -0.04 0.95 0.80 3m9iA1 LEU 143 H -0.21 0.61 -0.19 -0.55 8.37 8.04 3m9iA1 LEU 143 HA -0.26 0.07 0.35 -0.75 4.35 3.75 3m9iA1 LEU 143 HB2 -0.12 0.25 0.22 -0.04 1.64 1.94 3m9iA1 LEU 143 HB3 -0.09 0.03 0.11 -0.04 1.64 1.65 3m9iA1 LEU 143 HG 0.03 -0.02 -0.02 -0.04 1.64 1.59 3m9iA1 LEU 143 HD13 -0.00 0.01 0.06 -0.04 0.93 0.95 3m9iA1 LEU 143 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.79 3m9iA1 CYS 144 H -0.15 0.65 -0.15 -0.55 8.50 8.30 3m9iA1 CYS 144 HA -0.08 -0.01 0.39 -0.75 4.58 4.13 3m9iA1 CYS 144 HB2 -0.03 0.08 0.14 -0.04 2.97 3.11 3m9iA1 CYS 144 HB3 -0.18 0.15 0.17 -0.04 2.97 3.06 3m9iA1 ILE 145 H -0.40 0.55 -0.13 -0.55 8.25 7.71 3m9iA1 ILE 145 HA -0.39 -0.07 0.41 -0.75 4.18 3.38 3m9iA1 ILE 145 HB -0.50 0.15 0.22 -0.04 1.89 1.73 3m9iA1 ILE 145 HG12 -0.57 -0.06 0.04 -0.04 1.49 0.86 3m9iA1 ILE 145 HG13 -0.80 0.06 0.10 -0.04 1.21 0.53 3m9iA1 ILE 145 HG23 -0.72 -0.02 -0.20 -0.04 0.93 -0.04 3m9iA1 ILE 145 HD13 -1.00 -0.03 -0.07 -0.04 0.88 -0.26 3m9iA1 PHE 146 H -0.20 0.84 0.02 -0.55 8.34 8.44 3m9iA1 PHE 146 HA -0.34 -0.05 0.36 -0.75 4.62 3.84 3m9iA1 PHE 146 HB2 -0.57 0.11 0.12 -0.04 3.15 2.77 3m9iA1 PHE 146 HB3 -1.27 0.03 -0.04 -0.04 3.06 1.73 3m9iA1 PHE 146 HD2 -0.27 -0.00 -0.03 -0.04 7.28 6.93 3m9iA1 PHE 146 HE2 -0.68 -0.06 -0.13 -0.04 7.38 6.48 3m9iA1 PHE 146 HZ -0.22 0.16 -0.11 -0.04 7.32 7.10 3m9iA1 ALA 147 H -0.34 0.52 -0.39 -0.55 8.40 7.64 3m9iA1 ALA 147 HA -0.16 0.04 0.44 -0.75 4.34 3.91 3m9iA1 ALA 147 HB3 -0.05 0.00 0.13 -0.04 1.41 1.46 3m9iA1 THR 148 H -0.04 0.78 0.21 -0.55 8.28 8.68 3m9iA1 THR 148 HA 0.08 0.03 0.33 -0.75 4.39 4.07 3m9iA1 THR 148 HB 0.13 -0.12 0.05 -0.04 4.32 4.34 3m9iA1 THR 148 HG23 0.04 0.02 0.05 -0.04 1.22 1.29 3m9iA1 TYR 149 H 0.18 0.64 -0.07 -0.55 8.29 8.50 3m9iA1 TYR 149 HA 0.02 -0.06 0.39 -0.75 4.56 4.15 3m9iA1 TYR 149 HB2 0.05 0.22 0.04 -0.04 3.06 3.33 3m9iA1 TYR 149 HB3 0.04 -0.09 0.01 -0.04 2.98 2.89 3m9iA1 TYR 149 HD2 0.06 -0.06 -0.04 -0.04 7.15 7.07 3m9iA1 TYR 149 HE2 0.07 -0.04 -0.01 -0.04 6.85 6.82 3m9iA1 ASP 150 H 0.09 0.42 -0.53 -0.55 8.40 7.83 3m9iA1 ASP 150 HA 0.08 -0.08 0.53 -0.75 4.63 4.41 3m9iA1 ASP 150 HB2 0.16 0.28 0.25 -0.04 2.71 3.36 3m9iA1 ASP 150 HB3 0.24 0.16 0.31 -0.04 2.70 3.37 3m9iA1 GLU 151 H 0.06 0.23 0.34 -0.55 8.60 8.68 3m9iA1 GLU 151 HA 0.06 0.13 0.34 -0.75 4.29 4.07 3m9iA1 GLU 151 HB2 0.03 -0.03 0.10 -0.04 2.09 2.15 3m9iA1 GLU 151 HB3 0.03 -0.08 0.16 -0.04 1.99 2.07 3m9iA1 GLU 151 HG2 0.03 0.30 0.23 -0.04 2.34 2.85 3m9iA1 GLU 151 HG3 0.01 -0.08 0.10 -0.04 2.34 2.33 3m9iA1 ARG 152 H 0.12 0.10 -0.83 -0.55 8.46 7.30 3m9iA1 ARG 152 HA 0.09 0.01 0.44 -0.75 4.34 4.13 3m9iA1 ARG 152 HB2 0.35 0.11 0.03 -0.04 1.90 2.34 3m9iA1 ARG 152 HB3 0.26 -0.03 0.18 -0.04 1.80 2.17 3m9iA1 ARG 152 HG2 0.04 -0.07 -0.03 -0.04 1.67 1.57 3m9iA1 ARG 152 HG3 0.04 0.00 -0.00 -0.04 1.67 1.67 3m9iA1 ARG 152 HD2 0.02 -0.04 0.04 -0.04 3.22 3.19 3m9iA1 ARG 152 HD3 -0.07 -0.05 0.02 -0.04 3.22 3.08 3m9iA1 ARG 153 H 0.09 0.26 -0.82 -0.55 8.46 7.44 3m9iA1 ARG 153 HA 0.04 -0.00 0.66 -0.75 4.34 4.28 3m9iA1 ARG 153 HB2 0.02 -0.09 0.01 -0.04 1.90 1.80 3m9iA1 ARG 153 HB3 0.04 0.07 -0.17 -0.04 1.80 1.71 3m9iA1 ARG 153 HG2 0.13 0.34 0.06 -0.04 1.67 2.16 3m9iA1 ARG 153 HG3 0.07 -0.08 0.01 -0.04 1.67 1.63 3m9iA1 ARG 153 HD2 0.10 0.11 -0.11 -0.04 3.22 3.28 3m9iA1 ARG 153 HD3 0.04 -0.12 -0.08 -0.04 3.22 3.02 3m9iA1 ASN 154 H 0.03 0.19 0.14 -0.55 8.53 8.33 3m9iA1 ASN 154 HA 0.03 0.16 0.62 -0.75 4.76 4.82 3m9iA1 ASN 154 HB2 0.03 -0.12 0.20 -0.04 2.88 2.94 3m9iA1 ASN 154 HB3 0.03 0.18 -0.17 -0.04 2.79 2.79 3m9iA1 ASN 154 HD21 0.02 -0.02 -0.05 -0.04 7.03 6.94 3m9iA1 ASN 154 HD22 0.03 0.12 -0.09 -0.04 7.74 7.76 3m9iA1 GLY 155 H 0.02 0.20 0.13 -0.55 8.43 8.24 3m9iA1 GLY 155 HA2 0.02 0.05 0.40 -0.51 4.01 3.97 3m9iA1 GLY 155 HA3 0.01 0.17 0.74 -0.51 4.01 4.42 3m9iA1 ARG 156 H 0.01 0.34 0.08 -0.55 8.46 8.34 3m9iA1 ARG 156 HA 0.02 0.11 0.54 -0.75 4.34 4.26 3m9iA1 ARG 156 HB2 0.01 0.02 0.14 -0.04 1.90 2.02 3m9iA1 ARG 156 HB3 0.01 -0.03 0.07 -0.04 1.80 1.81 3m9iA1 ARG 156 HG2 0.01 0.03 0.01 -0.04 1.67 1.68 3m9iA1 ARG 156 HG3 0.01 0.06 -0.16 -0.04 1.67 1.54 3m9iA1 ARG 156 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 3m9iA1 ARG 156 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 3m9iA1 LEU 157 H 0.03 -0.08 -1.01 -0.55 8.37 6.76 3m9iA1 LEU 157 HA 0.03 0.10 0.27 -0.75 4.35 4.00 3m9iA1 LEU 157 HB2 0.04 0.01 -0.11 -0.04 1.64 1.53 3m9iA1 LEU 157 HB3 0.04 -0.19 0.07 -0.04 1.64 1.51 3m9iA1 LEU 157 HG 0.05 0.10 -0.26 -0.04 1.64 1.49 3m9iA1 LEU 157 HD13 0.05 0.00 -0.08 -0.04 0.93 0.86 3m9iA1 LEU 157 HD23 0.05 0.06 0.07 -0.04 0.89 1.03 3m9iA1 GLY 158 H 0.04 0.03 -0.05 -0.55 8.43 7.90 3m9iA1 GLY 158 HA2 0.04 -0.01 0.24 -0.51 4.01 3.77 3m9iA1 GLY 158 HA3 0.05 0.25 0.74 -0.51 4.01 4.54 3m9iA1 SER 159 H 0.04 0.13 0.10 -0.55 8.46 8.19 3m9iA1 SER 159 HA 0.03 0.04 0.42 -0.75 4.49 4.23 3m9iA1 SER 159 HB2 0.03 0.09 0.15 -0.04 3.95 4.17 3m9iA1 SER 159 HB3 0.03 -0.01 0.16 -0.04 3.93 4.06 3m9iA1 VAL 160 H 0.03 0.18 0.24 -0.55 8.24 8.15 3m9iA1 VAL 160 HA 0.08 0.16 0.39 -0.75 4.13 4.00 3m9iA1 VAL 160 HB 0.05 0.13 0.11 -0.04 2.12 2.37 3m9iA1 VAL 160 HG13 -0.02 -0.00 0.00 -0.04 0.97 0.91 3m9iA1 VAL 160 HG23 0.17 0.01 -0.14 -0.04 0.95 0.95 3m9iA1 ALA 161 H 0.02 0.09 -0.12 -0.55 8.40 7.84 3m9iA1 ALA 161 HA 0.07 0.12 0.35 -0.75 4.34 4.12 3m9iA1 ALA 161 HB3 -0.01 0.08 0.02 -0.04 1.41 1.46 3m9iA1 LEU 162 H -0.02 0.12 -0.35 -0.55 8.37 7.58 3m9iA1 LEU 162 HA -0.29 0.09 0.52 -0.75 4.35 3.92 3m9iA1 LEU 162 HB2 -0.07 -0.07 0.07 -0.04 1.64 1.53 3m9iA1 LEU 162 HB3 -0.01 0.11 -0.02 -0.04 1.64 1.67 3m9iA1 LEU 162 HG -0.84 0.01 0.01 -0.04 1.64 0.78 3m9iA1 LEU 162 HD13 -0.29 0.01 -0.00 -0.04 0.93 0.61 3m9iA1 LEU 162 HD23 0.09 0.00 -0.01 -0.04 0.89 0.94 3m9iA1 ALA 163 H 0.04 0.36 -0.30 -0.55 8.40 7.96 3m9iA1 ALA 163 HA 0.18 0.03 0.37 -0.75 4.34 4.17 3m9iA1 ALA 163 HB3 0.09 0.08 0.10 -0.04 1.41 1.63 3m9iA1 VAL 164 H 0.08 0.59 0.05 -0.55 8.24 8.41 3m9iA1 VAL 164 HA 0.05 0.01 0.29 -0.75 4.13 3.72 3m9iA1 VAL 164 HB 0.13 0.06 0.05 -0.04 2.12 2.31 3m9iA1 VAL 164 HG13 0.07 0.01 -0.16 -0.04 0.97 0.84 3m9iA1 VAL 164 HG23 -0.09 0.01 0.00 -0.04 0.95 0.83 3m9iA1 GLY 165 H 0.05 0.27 -0.71 -0.55 8.43 7.50 3m9iA1 GLY 165 HA2 0.17 0.01 0.52 -0.51 4.01 4.20 3m9iA1 GLY 165 HA3 -0.02 0.16 0.41 -0.51 4.01 4.06 3m9iA1 PHE 166 H 0.04 0.79 0.08 -0.55 8.34 8.69 3m9iA1 PHE 166 HA 0.08 -0.02 0.47 -0.75 4.62 4.39 3m9iA1 PHE 166 HB2 0.07 0.21 0.22 -0.04 3.15 3.61 3m9iA1 PHE 166 HB3 0.07 -0.09 0.02 -0.04 3.06 3.02 3m9iA1 PHE 166 HD2 0.05 -0.03 -0.03 -0.04 7.28 7.24 3m9iA1 PHE 166 HE2 0.03 -0.03 -0.03 -0.04 7.38 7.32 3m9iA1 PHE 166 HZ 0.03 -0.02 -0.01 -0.04 7.32 7.27 3m9iA1 SER 167 H 0.26 0.52 -0.35 -0.55 8.46 8.35 3m9iA1 SER 167 HA 0.20 0.00 0.45 -0.75 4.49 4.39 3m9iA1 SER 167 HB2 0.16 0.01 0.02 -0.04 3.95 4.10 3m9iA1 SER 167 HB3 0.34 0.23 0.10 -0.04 3.93 4.56 3m9iA1 LEU 168 H 0.29 0.41 -0.28 -0.55 8.37 8.24 3m9iA1 LEU 168 HA -0.23 0.01 0.41 -0.75 4.35 3.78 3m9iA1 LEU 168 HB2 0.13 0.11 0.22 -0.04 1.64 2.07 3m9iA1 LEU 168 HB3 0.06 0.05 -0.03 -0.04 1.64 1.68 3m9iA1 LEU 168 HG -0.58 -0.00 0.01 -0.04 1.64 1.03 3m9iA1 LEU 168 HD13 0.28 -0.04 -0.17 -0.04 0.93 0.97 3m9iA1 LEU 168 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.67 3m9iA1 THR 169 H 0.18 0.37 -0.22 -0.55 8.28 8.07 3m9iA1 THR 169 HA 0.11 0.06 0.45 -0.75 4.39 4.26 3m9iA1 THR 169 HB 0.29 0.08 0.17 -0.04 4.32 4.82 3m9iA1 THR 169 HG23 0.15 -0.04 -0.19 -0.04 1.22 1.11 3m9iA1 LEU 170 H 0.17 0.54 -0.30 -0.55 8.37 8.23 3m9iA1 LEU 170 HA 0.12 -0.01 0.37 -0.75 4.35 4.07 3m9iA1 LEU 170 HB2 0.13 0.17 0.24 -0.04 1.64 2.14 3m9iA1 LEU 170 HB3 0.12 0.01 0.21 -0.04 1.64 1.94 3m9iA1 LEU 170 HG 0.07 -0.00 0.01 -0.04 1.64 1.67 3m9iA1 LEU 170 HD13 0.06 -0.01 -0.01 -0.04 0.93 0.93 3m9iA1 LEU 170 HD23 0.07 -0.03 -0.10 -0.04 0.89 0.79 3m9iA1 GLY 171 H 0.12 0.64 0.01 -0.55 8.43 8.65 3m9iA1 GLY 171 HA2 0.11 -0.10 0.32 -0.51 4.01 3.83 3m9iA1 GLY 171 HA3 0.05 0.14 0.29 -0.51 4.01 3.98 3m9iA1 HIS 172 H 0.23 0.37 -0.73 -0.55 8.41 7.74 3m9iA1 HIS 172 HA -0.01 -0.04 0.45 -0.75 4.63 4.28 3m9iA1 HIS 172 HB2 0.03 0.11 0.18 -0.04 3.26 3.54 3m9iA1 HIS 172 HB3 0.02 -0.06 -0.05 -0.04 3.20 3.06 3m9iA1 HIS 172 HD2 -0.10 -0.05 -0.11 -0.04 6.97 6.67 3m9iA1 HIS 172 HE1 -0.50 0.01 -0.14 -0.04 7.75 7.08 3m9iA1 LEU 173 H 0.18 0.84 0.14 -0.55 8.37 8.98 3m9iA1 LEU 173 HA 0.12 -0.05 0.35 -0.75 4.35 4.01 3m9iA1 LEU 173 HB2 0.14 0.28 0.30 -0.04 1.64 2.32 3m9iA1 LEU 173 HB3 0.15 -0.07 -0.04 -0.04 1.64 1.64 3m9iA1 LEU 173 HG 0.09 -0.07 0.03 -0.04 1.64 1.65 3m9iA1 LEU 173 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.96 3m9iA1 LEU 173 HD23 0.07 -0.01 -0.06 -0.04 0.89 0.86 3m9iA1 PHE 174 H 0.26 0.36 -0.60 -0.55 8.34 7.81 3m9iA1 PHE 174 HA 0.18 0.15 0.80 -0.75 4.62 4.99 3m9iA1 PHE 174 HB2 0.07 0.01 -0.04 -0.04 3.15 3.15 3m9iA1 PHE 174 HB3 0.06 0.03 0.04 -0.04 3.06 3.15 3m9iA1 PHE 174 HD2 0.02 -0.01 -0.01 -0.04 7.28 7.24 3m9iA1 PHE 174 HE2 -0.21 -0.04 -0.04 -0.04 7.38 7.05 3m9iA1 PHE 174 HZ -0.58 -0.03 -0.05 -0.04 7.32 6.62 3m9iA1 GLY 175 H 0.39 0.55 0.15 -0.55 8.43 8.97 3m9iA1 GLY 175 HA2 -0.03 -0.03 0.37 -0.51 4.01 3.81 3m9iA1 GLY 175 HA3 0.14 0.01 0.37 -0.51 4.01 4.03 3m9iA1 MET 176 H -0.02 0.55 -0.49 -0.55 8.47 7.96 3m9iA1 MET 176 HA -0.13 0.01 0.21 -0.75 4.52 3.86 3m9iA1 MET 176 HB2 -0.10 0.10 0.04 -0.04 2.15 2.14 3m9iA1 MET 176 HB3 -0.32 0.03 0.03 -0.04 2.03 1.73 3m9iA1 MET 176 HG2 -0.37 -0.09 -0.12 -0.04 2.63 2.01 3m9iA1 MET 176 HG3 -0.16 -0.04 -0.16 -0.04 2.56 2.16 3m9iA1 MET 176 HE3 0.07 -0.02 -0.06 -0.04 2.10 2.05 3m9iA1 TYR 177 H -0.01 0.34 -0.13 -0.55 8.29 7.94 3m9iA1 TYR 177 HA -0.06 0.10 0.38 -0.75 4.56 4.22 3m9iA1 TYR 177 HB2 -0.42 0.10 0.11 -0.04 3.06 2.81 3m9iA1 TYR 177 HB3 -0.45 -0.01 0.05 -0.04 2.98 2.54 3m9iA1 TYR 177 HD2 -0.13 0.14 0.08 -0.04 7.15 7.20 3m9iA1 TYR 177 HE2 -0.08 0.04 0.06 -0.04 6.85 6.83 3m9iA1 TYR 178 H 0.17 0.04 -0.38 -0.55 8.29 7.58 3m9iA1 TYR 178 HA -0.08 0.21 0.75 -0.75 4.56 4.69 3m9iA1 TYR 178 HB2 -0.09 -0.10 0.19 -0.04 3.06 3.02 3m9iA1 TYR 178 HB3 -0.07 -0.03 0.00 -0.04 2.98 2.84 3m9iA1 TYR 178 HD2 -0.29 -0.03 -0.01 -0.04 7.15 6.78 3m9iA1 TYR 178 HE2 -0.70 0.04 -0.07 -0.04 6.85 6.08 3m9iA1 THR 179 H 0.13 0.27 0.17 -0.55 8.28 8.30 3m9iA1 THR 179 HA 0.13 0.25 0.91 -0.75 4.39 4.93 3m9iA1 THR 179 HB 0.15 0.02 0.08 -0.04 4.32 4.52 3m9iA1 THR 179 HG23 -0.06 0.02 0.00 -0.04 1.22 1.15 3m9iA1 GLY 180 H 0.04 0.35 -0.15 -0.55 8.43 8.12 3m9iA1 GLY 180 HA2 -0.03 0.16 0.42 -0.51 4.01 4.05 3m9iA1 GLY 180 HA3 -0.01 0.06 0.51 -0.51 4.01 4.06 3m9iA1 ALA 181 H -0.03 0.05 -0.42 -0.55 8.40 7.45 3m9iA1 ALA 181 HA -0.13 -0.19 0.13 -0.75 4.34 3.39 3m9iA1 ALA 181 HB3 -0.66 0.02 -0.32 -0.04 1.41 0.41 3m9iA1 GLY 182 H 0.03 -0.07 -0.05 -0.55 8.43 7.80 3m9iA1 GLY 182 HA2 -0.15 0.35 0.69 -0.51 4.01 4.39 3m9iA1 GLY 182 HA3 0.02 -0.05 0.26 -0.51 4.01 3.73 3m9iA1 MET 183 H -0.03 0.00 0.05 -0.55 8.47 7.94 3m9iA1 MET 183 HA -0.05 -0.03 0.25 -0.75 4.52 3.94 3m9iA1 MET 183 HB2 -0.12 0.02 0.07 -0.04 2.15 2.08 3m9iA1 MET 183 HB3 -0.07 -0.10 -0.12 -0.04 2.03 1.70 3m9iA1 MET 183 HG2 -0.20 -0.07 -1.04 -0.04 2.63 1.29 3m9iA1 MET 183 HG3 -0.19 0.13 -0.18 -0.04 2.56 2.27 3m9iA1 MET 183 HE3 -0.33 0.01 -0.05 -0.04 2.10 1.70 3m9iA1 ASN 184 H -0.09 0.02 -0.60 -0.55 8.53 7.31 3m9iA1 ASN 184 HA -0.09 -0.07 0.46 -0.75 4.76 4.31 3m9iA1 ASN 184 HB2 -0.04 0.36 -0.09 -0.04 2.88 3.07 3m9iA1 ASN 184 HB3 0.01 0.06 0.08 -0.04 2.79 2.90 3m9iA1 ASN 184 HD21 -0.26 0.44 0.21 -0.04 7.03 7.38 3m9iA1 ASN 184 HD22 -0.21 0.11 0.04 -0.04 7.74 7.64 3m9iA1 PRO 185 HA -0.93 0.23 0.45 -0.51 4.44 3.67 3m9iA1 PRO 185 HB2 -0.83 -0.08 0.11 -0.04 2.28 1.44 3m9iA1 PRO 185 HB3 -3.15 0.09 0.08 -0.04 2.02 -1.00 3m9iA1 PRO 185 HG2 -0.28 0.02 0.03 -0.04 2.03 1.75 3m9iA1 PRO 185 HG3 -0.52 0.25 0.22 -0.04 2.03 1.93 3m9iA1 PRO 185 HD2 -0.18 -0.23 0.17 -0.04 3.68 3.39 3m9iA1 PRO 185 HD3 -0.19 0.15 0.07 -0.04 3.65 3.65 3m9iA1 ALA 186 H -0.20 0.03 -0.25 -0.55 8.40 7.44 3m9iA1 ALA 186 HA 0.11 0.06 0.45 -0.75 4.34 4.21 3m9iA1 ALA 186 HB3 0.05 0.04 -0.05 -0.04 1.41 1.41 3m9iA1 ARG 187 H 0.01 0.22 -0.12 -0.55 8.46 8.02 3m9iA1 ARG 187 HA 0.17 0.06 0.46 -0.75 4.34 4.27 3m9iA1 ARG 187 HB2 0.23 -0.08 0.13 -0.04 1.90 2.14 3m9iA1 ARG 187 HB3 0.03 0.07 0.09 -0.04 1.80 1.95 3m9iA1 ARG 187 HG2 0.29 -0.03 0.07 -0.04 1.67 1.96 3m9iA1 ARG 187 HG3 0.41 -0.00 0.02 -0.04 1.67 2.05 3m9iA1 ARG 187 HD2 -0.00 0.03 -0.02 -0.04 3.22 3.19 3m9iA1 ARG 187 HD3 -0.09 0.04 0.01 -0.04 3.22 3.14 3m9iA1 SER 188 H -0.05 0.28 -0.18 -0.55 8.46 7.96 3m9iA1 SER 188 HA -0.10 0.15 0.53 -0.75 4.49 4.33 3m9iA1 SER 188 HB2 -0.10 0.03 0.08 -0.04 3.95 3.92 3m9iA1 SER 188 HB3 0.00 -0.01 0.02 -0.04 3.93 3.90 3m9iA1 PHE 189 H 0.24 0.37 -0.11 -0.55 8.34 8.30 3m9iA1 PHE 189 HA 0.15 0.01 0.44 -0.75 4.62 4.46 3m9iA1 PHE 189 HB2 0.52 0.04 0.11 -0.04 3.15 3.77 3m9iA1 PHE 189 HB3 0.20 0.00 0.22 -0.04 3.06 3.43 3m9iA1 PHE 189 HD2 0.46 0.01 0.00 -0.04 7.28 7.71 3m9iA1 PHE 189 HE2 0.31 0.01 -0.05 -0.04 7.38 7.62 3m9iA1 PHE 189 HZ 0.21 0.00 -0.05 -0.04 7.32 7.44 3m9iA1 ALA 190 H 0.18 0.45 -0.04 -0.55 8.40 8.45 3m9iA1 ALA 190 HA -0.14 -0.07 0.31 -0.75 4.34 3.69 3m9iA1 ALA 190 HB3 0.04 0.02 -0.11 -0.04 1.41 1.31 3m9iA1 PRO 191 HA -0.13 0.01 0.50 -0.51 4.44 4.32 3m9iA1 PRO 191 HB2 -0.12 -0.02 -0.09 -0.04 2.28 2.02 3m9iA1 PRO 191 HB3 -0.07 0.24 0.06 -0.04 2.02 2.21 3m9iA1 PRO 191 HG2 -0.14 0.04 0.01 -0.04 2.03 1.90 3m9iA1 PRO 191 HG3 -0.07 0.14 -0.04 -0.04 2.03 2.02 3m9iA1 PRO 191 HD2 -0.02 0.02 -0.39 -0.04 3.68 3.25 3m9iA1 PRO 191 HD3 -0.02 0.11 0.05 -0.04 3.65 3.75 3m9iA1 ALA 192 H -0.32 0.36 -0.29 -0.55 8.40 7.60 3m9iA1 ALA 192 HA -0.48 0.10 0.44 -0.75 4.34 3.64 3m9iA1 ALA 192 HB3 -0.99 -0.01 0.12 -0.04 1.41 0.49 3m9iA1 ILE 193 H -0.63 0.64 -0.10 -0.55 8.25 7.60 3m9iA1 ILE 193 HA -0.13 0.01 0.40 -0.75 4.18 3.71 3m9iA1 ILE 193 HB -0.62 -0.07 0.03 -0.04 1.89 1.19 3m9iA1 ILE 193 HG12 -0.07 0.04 -0.17 -0.04 1.49 1.25 3m9iA1 ILE 193 HG13 0.10 -0.02 0.02 -0.04 1.21 1.27 3m9iA1 ILE 193 HG23 -0.38 0.06 0.08 -0.04 0.93 0.65 3m9iA1 ILE 193 HD13 0.07 -0.03 -0.03 -0.04 0.88 0.85 3m9iA1 LEU 194 H -0.23 0.51 0.02 -0.55 8.37 8.11 3m9iA1 LEU 194 HA -0.13 -0.00 0.40 -0.75 4.35 3.86 3m9iA1 LEU 194 HB2 -0.13 0.03 0.16 -0.04 1.64 1.65 3m9iA1 LEU 194 HB3 -0.19 0.00 -0.00 -0.04 1.64 1.41 3m9iA1 LEU 194 HG -0.14 0.19 0.08 -0.04 1.64 1.74 3m9iA1 LEU 194 HD13 -0.14 0.01 -0.16 -0.04 0.93 0.60 3m9iA1 LEU 194 HD23 -0.13 -0.04 0.00 -0.04 0.89 0.69 3m9iA1 THR 195 H -0.15 0.68 0.03 -0.55 8.28 8.29 3m9iA1 THR 195 HA -0.05 0.03 0.43 -0.75 4.39 4.04 3m9iA1 THR 195 HB -0.15 0.26 0.17 -0.04 4.32 4.55 3m9iA1 THR 195 HG23 -0.07 -0.07 0.06 -0.04 1.22 1.11 3m9iA1 ARG 196 H -0.14 0.05 -1.38 -0.55 8.46 6.44 3m9iA1 ARG 196 HA 0.08 0.03 0.35 -0.75 4.34 4.04 3m9iA1 ARG 196 HB2 0.01 0.14 -0.20 -0.04 1.90 1.80 3m9iA1 ARG 196 HB3 0.07 -0.19 0.21 -0.04 1.80 1.85 3m9iA1 ARG 196 HG2 0.07 -0.16 0.09 -0.04 1.67 1.63 3m9iA1 ARG 196 HG3 -0.00 0.38 0.06 -0.04 1.67 2.07 3m9iA1 ARG 196 HD2 0.02 -0.12 0.02 -0.04 3.22 3.10 3m9iA1 ARG 196 HD3 0.00 -0.10 0.03 -0.04 3.22 3.11 3m9iA1 ASN 197 H -0.17 0.15 -0.57 -0.55 8.53 7.39 3m9iA1 ASN 197 HA 0.05 0.02 0.79 -0.75 4.76 4.87 3m9iA1 ASN 197 HB2 -0.03 0.12 0.01 -0.04 2.88 2.94 3m9iA1 ASN 197 HB3 -0.11 0.05 0.12 -0.04 2.79 2.81 3m9iA1 ASN 197 HD21 -0.00 -0.06 -0.03 -0.04 7.03 6.90 3m9iA1 ASN 197 HD22 -0.03 0.08 -0.01 -0.04 7.74 7.74 3m9iA1 PHE 198 H 0.27 0.20 0.09 -0.55 8.34 8.35 3m9iA1 PHE 198 HA -0.01 0.26 0.77 -0.75 4.62 4.89 3m9iA1 PHE 198 HB2 0.08 0.03 0.05 -0.04 3.15 3.27 3m9iA1 PHE 198 HB3 0.17 -0.14 0.15 -0.04 3.06 3.19 3m9iA1 PHE 198 HD2 0.08 0.02 -0.17 -0.04 7.28 7.17 3m9iA1 PHE 198 HE2 0.13 0.02 -0.10 -0.04 7.38 7.39 3m9iA1 PHE 198 HZ -0.11 -0.03 -0.11 -0.04 7.32 7.03 3m9iA1 THR 199 H 0.11 0.18 -0.28 -0.55 8.28 7.73 3m9iA1 THR 199 HA 0.19 -0.01 0.46 -0.75 4.39 4.27 3m9iA1 THR 199 HB 0.08 0.11 0.03 -0.04 4.32 4.50 3m9iA1 THR 199 HG23 0.09 -0.00 -0.06 -0.04 1.22 1.21 3m9iA1 ASN 200 H 0.21 0.13 0.21 -0.55 8.53 8.54 3m9iA1 ASN 200 HA -0.01 -0.06 0.37 -0.75 4.76 4.31 3m9iA1 ASN 200 HB2 0.07 0.29 -0.19 -0.04 2.88 3.01 3m9iA1 ASN 200 HB3 -0.19 -0.09 0.19 -0.04 2.79 2.66 3m9iA1 ASN 200 HD21 0.05 0.03 -0.02 -0.04 7.03 7.05 3m9iA1 ASN 200 HD22 0.04 0.01 -0.03 -0.04 7.74 7.72 3m9iA1 HIS 201 H 0.35 0.42 -0.91 -0.55 8.41 7.73 3m9iA1 HIS 201 HA 0.34 0.16 0.23 -0.75 4.63 4.61 3m9iA1 HIS 201 HB2 0.29 0.06 -0.07 -0.04 3.26 3.50 3m9iA1 HIS 201 HB3 0.47 -0.05 0.01 -0.04 3.20 3.59 3m9iA1 HIS 201 HD2 0.75 -0.03 -0.12 -0.04 6.97 7.53 3m9iA1 HIS 201 HE1 0.17 -0.12 -0.77 -0.04 7.75 6.99 3m9iA1 TRP 202 H 0.40 0.12 -0.26 -0.55 7.97 7.68 3m9iA1 TRP 202 HA 0.19 0.09 0.31 -0.75 4.62 4.45 3m9iA1 TRP 202 HB2 0.06 -0.02 0.01 -0.04 3.23 3.24 3m9iA1 TRP 202 HB3 0.08 0.08 0.06 -0.04 3.23 3.41 3m9iA1 TRP 202 HD1 0.12 0.05 0.00 -0.04 7.22 7.35 3m9iA1 TRP 202 HE1 0.06 0.02 0.04 -0.04 10.20 10.28 3m9iA1 TRP 202 HE3 0.02 -0.08 -0.29 -0.04 7.59 7.21 3m9iA1 TRP 202 HZ2 0.02 -0.01 0.02 -0.04 7.44 7.42 3m9iA1 TRP 202 HZ3 -0.01 0.01 -0.06 -0.04 7.13 7.04 3m9iA1 TRP 202 HH2 0.00 -0.04 -0.09 -0.04 7.19 7.01 3m9iA1 VAL 203 H -1.49 0.30 -0.27 -0.55 8.24 6.24 3m9iA1 VAL 203 HA -0.76 -0.04 0.38 -0.75 4.13 2.96 3m9iA1 VAL 203 HB -0.94 0.36 0.09 -0.04 2.12 1.60 3m9iA1 VAL 203 HG13 -0.73 -0.02 -0.26 -0.04 0.97 -0.08 3m9iA1 VAL 203 HG23 -1.54 -0.02 0.09 -0.04 0.95 -0.56 3m9iA1 TYR 204 H -0.19 0.53 -0.55 -0.55 8.29 7.53 3m9iA1 TYR 204 HA -0.16 0.00 0.48 -0.75 4.56 4.13 3m9iA1 TYR 204 HB2 -0.26 0.32 0.10 -0.04 3.06 3.18 3m9iA1 TYR 204 HB3 -0.25 -0.11 0.09 -0.04 2.98 2.67 3m9iA1 TYR 204 HD2 -0.08 -0.06 -0.03 -0.04 7.15 6.93 3m9iA1 TYR 204 HE2 -0.08 -0.00 -0.17 -0.04 6.85 6.56 3m9iA1 TRP 205 H 0.20 0.66 -0.27 -0.55 7.97 8.01 3m9iA1 TRP 205 HA -0.02 0.11 0.90 -0.75 4.62 4.84 3m9iA1 TRP 205 HB2 0.04 0.02 0.13 -0.04 3.23 3.39 3m9iA1 TRP 205 HB3 -0.01 -0.03 -0.05 -0.04 3.23 3.11 3m9iA1 TRP 205 HD1 -0.34 0.15 -0.23 -0.04 7.22 6.76 3m9iA1 TRP 205 HE1 0.32 0.06 -0.11 -0.04 10.20 10.43 3m9iA1 TRP 205 HE3 -0.03 -0.02 -0.02 -0.04 7.59 7.48 3m9iA1 TRP 205 HZ2 -0.18 0.05 -0.07 -0.04 7.44 7.21 3m9iA1 TRP 205 HZ3 -0.01 -0.02 -0.04 -0.04 7.13 7.01 3m9iA1 TRP 205 HH2 -0.16 0.02 -0.06 -0.04 7.19 6.95 3m9iA1 VAL 206 H 0.29 0.58 0.19 -0.55 8.24 8.75 3m9iA1 VAL 206 HA 0.12 0.04 0.42 -0.75 4.13 3.96 3m9iA1 VAL 206 HB 0.26 -0.02 0.13 -0.04 2.12 2.45 3m9iA1 VAL 206 HG13 0.18 0.00 -0.09 -0.04 0.97 1.02 3m9iA1 VAL 206 HG23 0.44 0.03 0.01 -0.04 0.95 1.40 3m9iA1 GLY 207 H -0.01 0.43 -0.01 -0.55 8.43 8.29 3m9iA1 GLY 207 HA2 -0.01 0.05 0.32 -0.51 4.01 3.87 3m9iA1 GLY 207 HA3 -0.08 0.13 0.29 -0.51 4.01 3.85 3m9iA1 PRO 208 HA -0.03 0.09 0.39 -0.51 4.44 4.38 3m9iA1 PRO 208 HB2 -0.11 0.06 -0.05 -0.04 2.28 2.14 3m9iA1 PRO 208 HB3 -0.06 -0.00 -0.09 -0.04 2.02 1.83 3m9iA1 PRO 208 HG2 -0.09 0.08 -0.03 -0.04 2.03 1.94 3m9iA1 PRO 208 HG3 -0.05 -0.03 0.02 -0.04 2.03 1.93 3m9iA1 PRO 208 HD2 -0.07 0.10 -0.64 -0.04 3.68 3.03 3m9iA1 PRO 208 HD3 -0.09 0.13 0.02 -0.04 3.65 3.66 3m9iA1 VAL 209 H -0.04 0.62 -0.38 -0.55 8.24 7.89 3m9iA1 VAL 209 HA -0.26 -0.00 0.55 -0.75 4.13 3.66 3m9iA1 VAL 209 HB -0.10 0.14 0.17 -0.04 2.12 2.29 3m9iA1 VAL 209 HG13 -0.87 -0.02 -0.11 -0.04 0.97 -0.07 3m9iA1 VAL 209 HG23 -0.08 -0.02 0.00 -0.04 0.95 0.82 3m9iA1 ILE 210 H -0.04 0.77 0.06 -0.55 8.25 8.49 3m9iA1 ILE 210 HA -0.00 0.01 0.48 -0.75 4.18 3.91 3m9iA1 ILE 210 HB 0.01 0.10 0.20 -0.04 1.89 2.15 3m9iA1 ILE 210 HG12 0.01 -0.04 0.04 -0.04 1.49 1.46 3m9iA1 ILE 210 HG13 0.01 0.15 0.12 -0.04 1.21 1.46 3m9iA1 ILE 210 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 3m9iA1 ILE 210 HD13 0.05 -0.02 -0.04 -0.04 0.88 0.83 3m9iA1 GLY 211 H -0.02 0.74 0.13 -0.55 8.43 8.74 3m9iA1 GLY 211 HA2 -0.06 -0.02 0.40 -0.51 4.01 3.82 3m9iA1 GLY 211 HA3 -0.04 0.11 0.41 -0.51 4.01 3.98 3m9iA1 ALA 212 H -0.02 0.53 -0.45 -0.55 8.40 7.91 3m9iA1 ALA 212 HA -0.08 0.01 0.35 -0.75 4.34 3.87 3m9iA1 ALA 212 HB3 0.07 -0.01 0.16 -0.04 1.41 1.59 3m9iA1 GLY 213 H 0.18 0.73 0.05 -0.55 8.43 8.84 3m9iA1 GLY 213 HA2 0.13 -0.03 0.40 -0.51 4.01 3.99 3m9iA1 GLY 213 HA3 0.32 0.04 0.38 -0.51 4.01 4.23 3m9iA1 LEU 214 H 0.02 0.77 -0.01 -0.55 8.37 8.60 3m9iA1 LEU 214 HA -0.01 -0.06 0.38 -0.75 4.35 3.91 3m9iA1 LEU 214 HB2 -0.03 0.23 0.07 -0.04 1.64 1.87 3m9iA1 LEU 214 HB3 -0.09 0.05 -0.01 -0.04 1.64 1.55 3m9iA1 LEU 214 HG -0.05 -0.02 -0.02 -0.04 1.64 1.51 3m9iA1 LEU 214 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 3m9iA1 LEU 214 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.72 3m9iA1 GLY 215 H -0.12 0.68 -0.18 -0.55 8.43 8.27 3m9iA1 GLY 215 HA2 -0.14 -0.05 0.44 -0.51 4.01 3.74 3m9iA1 GLY 215 HA3 -0.21 0.08 0.41 -0.51 4.01 3.78 3m9iA1 SER 216 H -0.26 0.54 -0.20 -0.55 8.46 8.00 3m9iA1 SER 216 HA -1.20 0.03 0.45 -0.75 4.49 3.02 3m9iA1 SER 216 HB2 -0.47 -0.09 0.17 -0.04 3.95 3.52 3m9iA1 SER 216 HB3 -0.14 0.14 0.30 -0.04 3.93 4.18 3m9iA1 LEU 217 H -0.02 0.56 0.08 -0.55 8.37 8.45 3m9iA1 LEU 217 HA 0.30 -0.03 0.37 -0.75 4.35 4.23 3m9iA1 LEU 217 HB2 0.04 0.07 0.14 -0.04 1.64 1.85 3m9iA1 LEU 217 HB3 0.10 -0.02 -0.05 -0.04 1.64 1.62 3m9iA1 LEU 217 HG 0.04 -0.02 0.02 -0.04 1.64 1.63 3m9iA1 LEU 217 HD13 0.12 0.03 -0.04 -0.04 0.93 1.00 3m9iA1 LEU 217 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.79 3m9iA1 LEU 218 H -0.00 0.79 -0.06 -0.55 8.37 8.56 3m9iA1 LEU 218 HA 0.04 -0.06 0.32 -0.75 4.35 3.89 3m9iA1 LEU 218 HB2 -0.03 -0.07 0.07 -0.04 1.64 1.58 3m9iA1 LEU 218 HB3 -0.04 0.12 0.14 -0.04 1.64 1.82 3m9iA1 LEU 218 HG 0.04 0.06 -0.33 -0.04 1.64 1.37 3m9iA1 LEU 218 HD13 0.00 -0.03 0.01 -0.04 0.93 0.87 3m9iA1 LEU 218 HD23 -0.06 -0.02 -0.04 -0.04 0.89 0.74 3m9iA1 TYR 219 H 0.08 0.48 -0.33 -0.55 8.29 7.97 3m9iA1 TYR 219 HA 0.03 -0.11 0.39 -0.75 4.56 4.12 3m9iA1 TYR 219 HB2 -0.03 -0.01 0.15 -0.04 3.06 3.13 3m9iA1 TYR 219 HB3 0.12 0.11 0.16 -0.04 2.98 3.33 3m9iA1 TYR 219 HD2 0.21 -0.06 -0.07 -0.04 7.15 7.19 3m9iA1 TYR 219 HE2 0.08 -0.03 -0.04 -0.04 6.85 6.81 3m9iA1 ASP 220 H 0.15 0.61 -0.05 -0.55 8.40 8.57 3m9iA1 ASP 220 HA -0.24 0.19 0.32 -0.75 4.63 4.15 3m9iA1 ASP 220 HB2 -0.04 -0.03 0.14 -0.04 2.71 2.75 3m9iA1 ASP 220 HB3 -0.89 -0.09 0.03 -0.04 2.70 1.71 3m9iA1 PHE 221 H 0.04 0.11 0.08 -0.55 8.34 8.02 3m9iA1 PHE 221 HA -0.03 -0.03 0.52 -0.75 4.62 4.32 3m9iA1 PHE 221 HB2 -0.01 -0.01 0.08 -0.04 3.15 3.17 3m9iA1 PHE 221 HB3 -0.02 -0.04 0.11 -0.04 3.06 3.07 3m9iA1 PHE 221 HD2 -0.01 0.02 0.08 -0.04 7.28 7.33 3m9iA1 PHE 221 HE2 0.00 0.01 -0.00 -0.04 7.38 7.34 3m9iA1 PHE 221 HZ -0.00 0.03 -0.00 -0.04 7.32 7.31 3m9iA1 LEU 222 H 0.03 0.26 -0.63 -0.55 8.37 7.49 3m9iA1 LEU 222 HA 0.02 0.12 0.78 -0.75 4.35 4.52 3m9iA1 LEU 222 HB2 0.03 0.11 0.16 -0.04 1.64 1.90 3m9iA1 LEU 222 HB3 0.01 -0.04 0.13 -0.04 1.64 1.70 3m9iA1 LEU 222 HG 0.04 0.00 -0.14 -0.04 1.64 1.50 3m9iA1 LEU 222 HD13 0.03 -0.03 -0.05 -0.04 0.93 0.84 3m9iA1 LEU 222 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 3m9iA1 LEU 223 H -0.01 0.36 0.15 -0.55 8.37 8.32 3m9iA1 LEU 223 HA 0.00 -0.10 0.25 -0.75 4.35 3.75 3m9iA1 LEU 223 HB2 -0.04 0.18 0.29 -0.04 1.64 2.03 3m9iA1 LEU 223 HB3 -0.01 0.02 0.13 -0.04 1.64 1.74 3m9iA1 LEU 223 HG 0.03 -0.02 0.01 -0.04 1.64 1.61 3m9iA1 LEU 223 HD13 0.14 -0.02 -0.05 -0.04 0.93 0.96 3m9iA1 LEU 223 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 3m9iA1 PHE 224 H -0.27 0.37 0.01 -0.55 8.34 7.89 3m9iA1 PHE 224 HA -0.17 0.13 1.01 -0.75 4.62 4.83 3m9iA1 PHE 224 HB2 -0.22 -0.14 -0.03 -0.04 3.15 2.72 3m9iA1 PHE 224 HB3 -0.71 -0.01 0.21 -0.04 3.06 2.51 3m9iA1 PHE 224 HD2 -0.05 0.03 0.08 -0.04 7.28 7.31 3m9iA1 PHE 224 HE2 -0.01 -0.06 0.00 -0.04 7.38 7.27 3m9iA1 PHE 224 HZ -0.02 -0.05 0.03 -0.04 7.32 7.24 3m9iA1 PRO 225 HA -0.32 0.31 0.36 -0.51 4.44 4.28 3m9iA1 PRO 225 HB2 -0.13 -0.13 0.02 -0.04 2.28 2.01 3m9iA1 PRO 225 HB3 -0.14 -0.18 0.11 -0.04 2.02 1.77 3m9iA1 PRO 225 HG2 -0.03 -0.16 0.11 -0.04 2.03 1.91 3m9iA1 PRO 225 HG3 -0.07 0.23 -0.36 -0.04 2.03 1.79 3m9iA1 PRO 225 HD2 0.02 -0.12 0.13 -0.04 3.68 3.67 3m9iA1 PRO 225 HD3 -0.02 0.79 -0.35 -0.04 3.65 4.04 3m9iA1 ARG 226 H -0.26 0.05 0.00 -0.55 8.46 7.69 3m9iA1 ARG 226 HA -0.29 0.26 0.65 -0.75 4.34 4.21 3m9iA1 ARG 226 HB2 -0.25 0.06 -0.01 -0.04 1.90 1.66 3m9iA1 ARG 226 HB3 -0.18 -0.04 0.08 -0.04 1.80 1.62 3m9iA1 ARG 226 HG2 -0.11 -0.04 0.05 -0.04 1.67 1.53 3m9iA1 ARG 226 HG3 -0.14 0.05 0.04 -0.04 1.67 1.58 3m9iA1 ARG 226 HD2 -0.10 0.05 0.02 -0.04 3.22 3.15 3m9iA1 ARG 226 HD3 -0.07 -0.05 0.03 -0.04 3.22 3.09