============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 4 1.000 15.865 -24.540 38.654 -99.200 -91.000 PHE 19 1.000 28.181 -13.748 35.485 -99.200 -91.000 HIS 23 0.900 29.354 -18.390 33.107 -99.200 -91.000 TYR 26 0.840 15.090 -12.551 20.293 -99.200 -91.000 HIS 35 0.900 21.863 -13.811 26.175 -99.200 -91.000 PHE 39 1.000 26.215 -22.975 34.716 -99.200 -91.000 HIS 40 0.900 26.326 -31.047 30.623 -99.200 -91.000 PHE 48 1.000 21.002 -21.582 36.926 -99.200 -91.000 TRP 51 1.040 14.897 -11.683 31.869 -99.200 -91.000 TRP6 51 1.020 13.872 -13.575 32.848 -99.200 -91.000 PHE 59 1.000 17.683 4.340 32.284 -99.200 -91.000 TYR 66 0.840 11.334 -4.018 32.083 -99.200 -91.000 TYR 67 0.840 12.960 -6.706 38.261 -99.200 -91.000 PHE 77 1.000 28.957 -4.399 43.854 -99.200 -91.000 TYR 85 0.840 26.013 -1.818 47.464 -99.200 -91.000 TRP 91 1.040 18.559 -3.060 39.907 -99.200 -91.000 TRP6 91 1.020 20.830 -2.391 39.856 -99.200 -91.000 HIS 92 0.900 17.625 -7.798 48.702 -99.200 -91.000 PHE 125 1.000 30.477 -3.448 48.204 -99.200 -91.000 HIS 126 0.900 33.236 -11.460 50.689 -99.200 -91.000 TYR 133 0.840 30.467 -9.413 47.273 -99.200 -91.000 TYR 134 0.840 29.354 -16.879 45.942 -99.200 -91.000 TYR 142 0.840 38.394 -15.203 42.117 -99.200 -91.000 PHE 144 1.000 33.060 -14.627 34.829 -99.200 -91.000 PHE 148 1.000 25.424 -18.500 36.315 -99.200 -91.000 TRP 150 1.040 24.213 -19.303 47.712 -99.200 -91.000 TRP6 150 1.020 22.278 -17.973 47.422 -99.200 -91.000 PHE 163 1.000 27.328 -25.491 38.774 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2mC1 GLN 8 HA -0.04 -0.06 0.21 -0.75 4.36 3.71 1i2mC1 GLN 8 HB2 -0.04 -0.03 0.03 -0.04 2.15 2.07 1i2mC1 GLN 8 HB3 -0.06 -0.02 -0.19 -0.04 2.02 1.71 1i2mC1 GLN 8 HG2 -0.02 -0.01 0.01 -0.04 2.40 2.34 1i2mC1 GLN 8 HG3 -0.03 -0.03 -0.04 -0.04 2.39 2.26 1i2mC1 GLN 8 HE21 -0.03 -0.02 -0.11 -0.04 6.97 6.77 1i2mC1 GLN 8 HE22 -0.02 -0.01 -0.07 -0.04 7.69 7.54 1i2mC1 VAL 9 H -0.09 0.23 0.11 -0.55 8.24 7.94 1i2mC1 VAL 9 HA -0.24 0.15 0.84 -0.75 4.13 4.13 1i2mC1 VAL 9 HB -0.10 0.06 0.26 -0.04 2.12 2.30 1i2mC1 VAL 9 HG13 -0.29 -0.00 -0.10 -0.04 0.97 0.53 1i2mC1 VAL 9 HG23 -0.05 0.01 -0.01 -0.04 0.95 0.85 1i2mC1 GLN 10 H -0.42 0.27 0.19 -0.55 8.47 7.97 1i2mC1 GLN 10 HA -0.27 0.26 1.04 -0.75 4.36 4.63 1i2mC1 GLN 10 HB2 -0.15 0.02 -0.00 -0.04 2.15 1.97 1i2mC1 GLN 10 HB3 -0.08 -0.05 -0.07 -0.04 2.02 1.78 1i2mC1 GLN 10 HG2 -0.08 -0.02 -0.14 -0.04 2.40 2.11 1i2mC1 GLN 10 HG3 -0.11 -0.00 -0.47 -0.04 2.39 1.77 1i2mC1 GLN 10 HE21 -0.03 -0.03 -0.07 -0.04 6.97 6.81 1i2mC1 GLN 10 HE22 -0.07 0.05 -0.08 -0.04 7.69 7.56 1i2mC1 PHE 11 H -0.05 0.53 0.31 -0.55 8.34 8.58 1i2mC1 PHE 11 HA 0.03 0.15 0.84 -0.75 4.62 4.89 1i2mC1 PHE 11 HB2 -0.27 -0.03 -0.01 -0.04 3.15 2.80 1i2mC1 PHE 11 HB3 0.09 0.03 -0.11 -0.04 3.06 3.03 1i2mC1 PHE 11 HD2 -0.27 -0.02 -0.09 -0.04 7.28 6.86 1i2mC1 PHE 11 HE2 -0.08 0.01 -0.08 -0.04 7.38 7.19 1i2mC1 PHE 11 HZ -0.05 0.04 -0.17 -0.04 7.32 7.11 1i2mC1 LYS 12 H 0.27 0.22 0.17 -0.55 8.42 8.53 1i2mC1 LYS 12 HA 0.35 0.16 0.73 -0.75 4.32 4.81 1i2mC1 LYS 12 HB2 0.34 0.08 0.22 -0.04 1.87 2.47 1i2mC1 LYS 12 HB3 0.79 -0.03 -0.07 -0.04 1.79 2.45 1i2mC1 LYS 12 HG2 0.31 -0.03 -0.02 -0.04 1.46 1.69 1i2mC1 LYS 12 HG3 0.21 -0.03 0.01 -0.04 1.46 1.60 1i2mC1 LYS 12 HD2 0.21 0.28 0.08 -0.04 1.69 2.22 1i2mC1 LYS 12 HD3 0.25 -0.11 -0.06 -0.04 1.68 1.72 1i2mC1 LYS 12 HE2 0.08 -0.04 -0.04 -0.04 2.99 2.95 1i2mC1 LYS 12 HE3 0.08 0.02 -0.01 -0.04 2.99 3.03 1i2mC1 LEU 13 H 0.11 0.70 0.21 -0.55 8.37 8.85 1i2mC1 LEU 13 HA -0.13 0.28 0.95 -0.75 4.35 4.69 1i2mC1 LEU 13 HB2 0.23 0.05 -0.31 -0.04 1.64 1.57 1i2mC1 LEU 13 HB3 0.07 -0.06 -0.12 -0.04 1.64 1.48 1i2mC1 LEU 13 HG -0.18 0.03 -0.34 -0.04 1.64 1.11 1i2mC1 LEU 13 HD13 -0.36 0.00 -0.22 -0.04 0.93 0.31 1i2mC1 LEU 13 HD23 -0.22 -0.03 -0.57 -0.04 0.89 0.03 1i2mC1 VAL 14 H -0.44 0.52 0.33 -0.55 8.24 8.10 1i2mC1 VAL 14 HA -1.36 0.20 1.03 -0.75 4.13 3.25 1i2mC1 VAL 14 HB -0.77 0.04 0.10 -0.04 2.12 1.45 1i2mC1 VAL 14 HG13 -0.19 0.03 0.11 -0.04 0.97 0.88 1i2mC1 VAL 14 HG23 -0.12 -0.02 -0.07 -0.04 0.95 0.71 1i2mC1 LEU 15 H -0.40 0.69 0.44 -0.55 8.37 8.54 1i2mC1 LEU 15 HA -0.28 0.31 1.07 -0.75 4.35 4.69 1i2mC1 LEU 15 HB2 -0.16 0.06 -0.06 -0.04 1.64 1.44 1i2mC1 LEU 15 HB3 -0.15 -0.04 0.08 -0.04 1.64 1.49 1i2mC1 LEU 15 HG -0.19 -0.12 -0.29 -0.04 1.64 1.00 1i2mC1 LEU 15 HD13 -0.26 0.06 -0.08 -0.04 0.93 0.62 1i2mC1 LEU 15 HD23 -0.01 -0.03 -0.12 -0.04 0.89 0.70 1i2mC1 VAL 16 H -0.39 0.71 0.44 -0.55 8.24 8.44 1i2mC1 VAL 16 HA -0.34 0.02 1.04 -0.75 4.13 4.08 1i2mC1 VAL 16 HB -1.14 -0.08 0.08 -0.04 2.12 0.93 1i2mC1 VAL 16 HG13 -0.08 -0.00 -0.20 -0.04 0.97 0.65 1i2mC1 VAL 16 HG23 -0.80 0.04 -0.05 -0.04 0.95 0.10 1i2mC1 GLY 17 H -0.56 0.18 0.22 -0.55 8.43 7.73 1i2mC1 GLY 17 HA2 -1.06 0.10 0.44 -0.51 4.01 2.97 1i2mC1 GLY 17 HA3 -0.36 0.18 0.63 -0.51 4.01 3.95 1i2mC1 ASP 18 H 0.25 0.24 0.23 -0.55 8.40 8.57 1i2mC1 ASP 18 HA 0.26 0.05 0.50 -0.75 4.63 4.69 1i2mC1 ASP 18 HB2 0.22 -0.02 0.20 -0.04 2.71 3.07 1i2mC1 ASP 18 HB3 0.15 0.15 0.04 -0.04 2.70 3.00 1i2mC1 GLY 19 H 0.14 0.15 0.17 -0.55 8.43 8.34 1i2mC1 GLY 19 HA2 0.06 -0.00 0.51 -0.51 4.01 4.07 1i2mC1 GLY 19 HA3 0.09 0.11 0.35 -0.51 4.01 4.05 1i2mC1 GLY 20 H 0.04 0.07 0.20 -0.55 8.43 8.19 1i2mC1 GLY 20 HA2 0.04 -0.00 0.36 -0.51 4.01 3.90 1i2mC1 GLY 20 HA3 0.05 0.22 0.53 -0.51 4.01 4.30 1i2mC1 THR 21 H 0.02 0.18 -0.16 -0.55 8.28 7.77 1i2mC1 THR 21 HA 0.01 0.21 0.72 -0.75 4.39 4.58 1i2mC1 THR 21 HB -0.04 -0.01 -0.17 -0.04 4.32 4.05 1i2mC1 THR 21 HG23 0.08 0.02 -0.18 -0.04 1.22 1.10 1i2mC1 GLY 22 H 0.02 0.01 -0.24 -0.55 8.43 7.67 1i2mC1 GLY 22 HA2 0.05 -0.00 0.22 -0.51 4.01 3.76 1i2mC1 GLY 22 HA3 0.03 0.19 0.45 -0.51 4.01 4.17 1i2mC1 LYS 23 H -0.02 0.02 -0.15 -0.55 8.42 7.72 1i2mC1 LYS 23 HA -0.02 0.20 0.28 -0.75 4.32 4.02 1i2mC1 LYS 23 HB2 -0.02 -0.10 0.03 -0.04 1.87 1.73 1i2mC1 LYS 23 HB3 -0.04 0.10 -0.12 -0.04 1.79 1.69 1i2mC1 LYS 23 HG2 -0.17 0.11 -0.18 -0.04 1.46 1.19 1i2mC1 LYS 23 HG3 -0.09 -0.08 -0.18 -0.04 1.46 1.06 1i2mC1 LYS 23 HD2 -0.13 0.02 -0.23 -0.04 1.69 1.31 1i2mC1 LYS 23 HD3 -0.19 0.04 -0.38 -0.04 1.68 1.10 1i2mC1 LYS 23 HE2 -0.03 0.12 -0.21 -0.04 2.99 2.83 1i2mC1 LYS 23 HE3 -0.02 -0.08 -0.08 -0.04 2.99 2.77 1i2mC1 THR 24 H 0.03 0.01 -0.09 -0.55 8.28 7.67 1i2mC1 THR 24 HA -0.01 0.16 0.37 -0.75 4.39 4.15 1i2mC1 THR 24 HB 0.04 -0.09 0.06 -0.04 4.32 4.29 1i2mC1 THR 24 HG23 0.03 0.05 -0.10 -0.04 1.22 1.15 1i2mC1 THR 25 H 0.08 -0.02 -0.25 -0.55 8.28 7.54 1i2mC1 THR 25 HA 0.09 0.11 0.33 -0.75 4.39 4.16 1i2mC1 THR 25 HB 0.16 0.02 0.01 -0.04 4.32 4.46 1i2mC1 THR 25 HG23 0.16 0.02 -0.09 -0.04 1.22 1.27 1i2mC1 PHE 26 H 0.21 0.35 -0.34 -0.55 8.34 8.02 1i2mC1 PHE 26 HA -0.05 0.00 0.30 -0.75 4.62 4.13 1i2mC1 PHE 26 HB2 -0.19 0.02 0.03 -0.04 3.15 2.96 1i2mC1 PHE 26 HB3 -0.12 0.11 0.10 -0.04 3.06 3.10 1i2mC1 PHE 26 HD2 -0.87 -0.05 -0.13 -0.04 7.28 6.19 1i2mC1 PHE 26 HE2 -0.46 0.00 -0.09 -0.04 7.38 6.79 1i2mC1 PHE 26 HZ -0.43 0.02 -0.08 -0.04 7.32 6.78 1i2mC1 VAL 27 H 0.08 0.41 -0.23 -0.55 8.24 7.96 1i2mC1 VAL 27 HA -0.13 0.11 0.45 -0.75 4.13 3.81 1i2mC1 VAL 27 HB -0.11 0.02 0.12 -0.04 2.12 2.11 1i2mC1 VAL 27 HG13 -0.25 0.01 -0.20 -0.04 0.97 0.49 1i2mC1 VAL 27 HG23 -0.02 0.01 -0.06 -0.04 0.95 0.84 1i2mC1 LYS 28 H 0.02 0.61 0.04 -0.55 8.42 8.54 1i2mC1 LYS 28 HA 0.02 0.04 0.35 -0.75 4.32 3.98 1i2mC1 LYS 28 HB2 0.04 -0.02 0.08 -0.04 1.87 1.94 1i2mC1 LYS 28 HB3 0.02 -0.01 0.03 -0.04 1.79 1.79 1i2mC1 LYS 28 HG2 0.04 0.02 0.03 -0.04 1.46 1.52 1i2mC1 LYS 28 HG3 0.02 0.03 0.03 -0.04 1.46 1.50 1i2mC1 LYS 28 HD2 0.04 -0.08 -0.07 -0.04 1.69 1.53 1i2mC1 LYS 28 HD3 0.03 0.03 -0.01 -0.04 1.68 1.69 1i2mC1 LYS 28 HE2 0.06 0.04 -0.00 -0.04 2.99 3.04 1i2mC1 LYS 28 HE3 0.05 -0.05 -0.02 -0.04 2.99 2.92 1i2mC1 ARG 29 H 0.06 0.34 -0.61 -0.55 8.46 7.71 1i2mC1 ARG 29 HA -0.05 0.05 0.53 -0.75 4.34 4.12 1i2mC1 ARG 29 HB2 0.20 0.16 0.04 -0.04 1.90 2.27 1i2mC1 ARG 29 HB3 -0.07 -0.07 0.06 -0.04 1.80 1.68 1i2mC1 ARG 29 HG2 0.17 0.29 0.05 -0.04 1.67 2.13 1i2mC1 ARG 29 HG3 0.19 -0.14 -0.01 -0.04 1.67 1.67 1i2mC1 ARG 29 HD2 -0.06 -0.01 0.04 -0.04 3.22 3.15 1i2mC1 ARG 29 HD3 -0.01 0.05 -0.05 -0.04 3.22 3.17 1i2mC1 HIS 30 H 0.01 0.49 -0.34 -0.55 8.41 8.03 1i2mC1 HIS 30 HA -0.21 0.17 0.88 -0.75 4.63 4.71 1i2mC1 HIS 30 HB2 -0.29 0.07 0.10 -0.04 3.26 3.10 1i2mC1 HIS 30 HB3 -0.46 -0.06 0.17 -0.04 3.20 2.81 1i2mC1 HIS 30 HD2 -0.28 -0.03 -0.06 -0.04 6.97 6.55 1i2mC1 HIS 30 HE1 -0.35 -0.12 -0.03 -0.04 7.75 7.20 1i2mC1 LEU 31 H -0.06 0.25 -0.45 -0.55 8.37 7.56 1i2mC1 LEU 31 HA -0.06 0.29 0.75 -0.75 4.35 4.58 1i2mC1 LEU 31 HB2 -0.00 0.08 0.10 -0.04 1.64 1.78 1i2mC1 LEU 31 HB3 0.00 -0.02 0.11 -0.04 1.64 1.68 1i2mC1 LEU 31 HG 0.03 0.18 -0.23 -0.04 1.64 1.58 1i2mC1 LEU 31 HD13 0.14 -0.04 -0.02 -0.04 0.93 0.97 1i2mC1 LEU 31 HD23 0.07 0.02 -0.08 -0.04 0.89 0.87 1i2mC1 LYS 38 HA -0.24 -0.07 0.26 -0.75 4.32 3.51 1i2mC1 LYS 38 HB2 0.08 -0.01 0.10 -0.04 1.87 1.99 1i2mC1 LYS 38 HB3 -0.02 -0.00 0.09 -0.04 1.79 1.82 1i2mC1 LYS 38 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 1i2mC1 LYS 38 HG3 0.03 0.06 0.13 -0.04 1.46 1.64 1i2mC1 LYS 38 HD2 0.03 -0.01 0.04 -0.04 1.69 1.70 1i2mC1 LYS 38 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 1i2mC1 LYS 38 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1i2mC1 LYS 38 HE3 0.01 -0.00 0.00 -0.04 2.99 2.95 1i2mC1 TYR 39 H -0.45 -0.23 0.22 -0.55 8.29 7.28 1i2mC1 TYR 39 HA -0.03 0.23 -0.03 -0.75 4.56 3.97 1i2mC1 TYR 39 HB2 -0.03 0.13 -0.16 -0.04 3.06 2.96 1i2mC1 TYR 39 HB3 -0.04 0.00 -0.19 -0.04 2.98 2.71 1i2mC1 TYR 39 HD2 -0.02 0.36 -0.28 -0.04 7.15 7.18 1i2mC1 TYR 39 HE2 -0.00 -0.01 0.01 -0.04 6.85 6.81 1i2mC1 VAL 40 H -0.02 0.42 0.11 -0.55 8.24 8.20 1i2mC1 VAL 40 HA -0.12 0.25 0.68 -0.75 4.13 4.18 1i2mC1 VAL 40 HB -0.33 -0.38 0.09 -0.04 2.12 1.45 1i2mC1 VAL 40 HG13 -0.52 0.01 0.02 -0.04 0.97 0.45 1i2mC1 VAL 40 HG23 -0.46 0.12 -0.11 -0.04 0.95 0.46 1i2mC1 ALA 41 H -0.11 0.25 0.14 -0.55 8.40 8.14 1i2mC1 ALA 41 HA -0.05 0.16 0.46 -0.75 4.34 4.16 1i2mC1 ALA 41 HB3 -0.05 0.04 0.10 -0.04 1.41 1.45 1i2mC1 THR 42 H -0.19 -0.08 -0.48 -0.55 8.28 6.98 1i2mC1 THR 42 HA -0.12 0.23 0.68 -0.75 4.39 4.43 1i2mC1 THR 42 HB -0.29 -0.05 -0.02 -0.04 4.32 3.92 1i2mC1 THR 42 HG23 -0.19 0.11 -0.12 -0.04 1.22 0.99 1i2mC1 LEU 43 H -0.16 -0.05 -0.06 -0.55 8.37 7.55 1i2mC1 LEU 43 HA -0.04 0.27 0.93 -0.75 4.35 4.76 1i2mC1 LEU 43 HB2 -0.07 -0.04 0.04 -0.04 1.64 1.53 1i2mC1 LEU 43 HB3 0.11 0.02 0.09 -0.04 1.64 1.82 1i2mC1 LEU 43 HG -0.08 0.09 -0.38 -0.04 1.64 1.22 1i2mC1 LEU 43 HD13 -0.51 -0.04 -0.15 -0.04 0.93 0.20 1i2mC1 LEU 43 HD23 0.33 0.02 -0.07 -0.04 0.89 1.13 1i2mC1 GLY 44 H -0.04 0.42 0.08 -0.55 8.43 8.34 1i2mC1 GLY 44 HA2 0.07 0.12 0.30 -0.51 4.01 3.99 1i2mC1 GLY 44 HA3 0.04 0.05 0.32 -0.51 4.01 3.91 1i2mC1 VAL 45 H 0.05 -0.21 -1.01 -0.55 8.24 6.53 1i2mC1 VAL 45 HA 0.17 0.12 0.66 -0.75 4.13 4.32 1i2mC1 VAL 45 HB 0.14 0.03 0.03 -0.04 2.12 2.27 1i2mC1 VAL 45 HG13 0.17 0.05 -0.21 -0.04 0.97 0.93 1i2mC1 VAL 45 HG23 0.15 0.01 0.08 -0.04 0.95 1.14 1i2mC1 GLU 46 H -0.11 0.13 0.15 -0.55 8.60 8.21 1i2mC1 GLU 46 HA -0.52 -0.43 0.61 -0.75 4.29 3.20 1i2mC1 GLU 46 HB2 -1.15 0.04 0.14 -0.04 2.09 1.09 1i2mC1 GLU 46 HB3 -0.40 -0.05 0.19 -0.04 1.99 1.69 1i2mC1 GLU 46 HG2 -0.89 -0.09 -0.27 -0.04 2.34 1.06 1i2mC1 GLU 46 HG3 -0.65 0.41 -0.10 -0.04 2.34 1.96 1i2mC1 VAL 47 H -0.21 0.08 0.21 -0.55 8.24 7.77 1i2mC1 VAL 47 HA 0.22 0.17 0.53 -0.75 4.13 4.29 1i2mC1 VAL 47 HB -0.01 0.40 -0.06 -0.04 2.12 2.41 1i2mC1 VAL 47 HG13 0.16 -0.03 -0.32 -0.04 0.97 0.74 1i2mC1 VAL 47 HG23 0.06 -0.04 -0.35 -0.04 0.95 0.57 1i2mC1 HIS 48 H 0.30 0.68 0.19 -0.55 8.41 9.04 1i2mC1 HIS 48 HA 0.01 0.20 0.83 -0.75 4.63 4.92 1i2mC1 HIS 48 HB2 0.06 -0.05 0.11 -0.04 3.26 3.34 1i2mC1 HIS 48 HB3 0.02 0.03 -0.14 -0.04 3.20 3.07 1i2mC1 HIS 48 HD2 0.10 0.27 -0.01 -0.04 6.97 7.28 1i2mC1 HIS 48 HE1 0.00 -0.06 -0.05 -0.04 7.75 7.60 1i2mC1 PRO 49 HA 0.10 0.11 0.52 -0.51 4.44 4.66 1i2mC1 PRO 49 HB2 0.01 -0.00 -0.00 -0.04 2.28 2.24 1i2mC1 PRO 49 HB3 0.03 0.02 0.03 -0.04 2.02 2.06 1i2mC1 PRO 49 HG2 -0.00 -0.01 0.41 -0.04 2.03 2.38 1i2mC1 PRO 49 HG3 -0.01 0.04 0.15 -0.04 2.03 2.17 1i2mC1 PRO 49 HD2 -0.03 0.09 0.81 -0.04 3.68 4.51 1i2mC1 PRO 49 HD3 -0.01 0.22 -0.04 -0.04 3.65 3.79 1i2mC1 LEU 50 H 0.14 0.78 0.41 -0.55 8.37 9.16 1i2mC1 LEU 50 HA -0.10 0.26 0.95 -0.75 4.35 4.70 1i2mC1 LEU 50 HB2 0.22 -0.12 0.29 -0.04 1.64 1.99 1i2mC1 LEU 50 HB3 -0.20 0.03 0.08 -0.04 1.64 1.52 1i2mC1 LEU 50 HG 0.10 0.18 0.06 -0.04 1.64 1.94 1i2mC1 LEU 50 HD13 -0.17 -0.05 -0.02 -0.04 0.93 0.65 1i2mC1 LEU 50 HD23 -0.02 0.02 -0.30 -0.04 0.89 0.55 1i2mC1 VAL 51 H -0.21 0.23 0.13 -0.55 8.24 7.84 1i2mC1 VAL 51 HA -0.05 0.21 0.98 -0.75 4.13 4.52 1i2mC1 VAL 51 HB -0.25 -0.01 0.09 -0.04 2.12 1.91 1i2mC1 VAL 51 HG13 -0.29 -0.01 -0.24 -0.04 0.97 0.39 1i2mC1 VAL 51 HG23 -0.08 0.01 -0.14 -0.04 0.95 0.69 1i2mC1 PHE 52 H 0.05 0.80 0.37 -0.55 8.34 9.01 1i2mC1 PHE 52 HA -0.37 0.14 0.98 -0.75 4.62 4.61 1i2mC1 PHE 52 HB2 -0.39 0.06 0.12 -0.04 3.15 2.90 1i2mC1 PHE 52 HB3 -1.04 -0.04 -0.04 -0.04 3.06 1.90 1i2mC1 PHE 52 HD2 -0.46 0.06 -0.06 -0.04 7.28 6.78 1i2mC1 PHE 52 HE2 -0.31 -0.02 -0.06 -0.04 7.38 6.95 1i2mC1 PHE 52 HZ -1.78 0.00 -0.05 -0.04 7.32 5.45 1i2mC1 HIS 53 H -0.14 0.16 0.16 -0.55 8.41 8.05 1i2mC1 HIS 53 HA 0.00 0.08 0.71 -0.75 4.63 4.67 1i2mC1 HIS 53 HB2 -0.02 0.02 0.16 -0.04 3.26 3.37 1i2mC1 HIS 53 HB3 0.00 0.07 0.01 -0.04 3.20 3.24 1i2mC1 HIS 53 HD2 -0.06 0.02 0.01 -0.04 6.97 6.90 1i2mC1 HIS 53 HE1 -0.03 0.01 -0.05 -0.04 7.75 7.63 1i2mC1 THR 54 H 0.14 0.26 -0.03 -0.55 8.28 8.10 1i2mC1 THR 54 HA 0.22 0.16 1.01 -0.75 4.39 5.01 1i2mC1 THR 54 HB 0.27 0.15 0.13 -0.04 4.32 4.83 1i2mC1 THR 54 HG23 0.27 0.02 -0.33 -0.04 1.22 1.14 1i2mC1 ASN 55 H 0.13 0.47 0.24 -0.55 8.53 8.82 1i2mC1 ASN 55 HA 0.06 0.11 0.54 -0.75 4.76 4.72 1i2mC1 ASN 55 HB2 0.05 0.01 0.18 -0.04 2.88 3.08 1i2mC1 ASN 55 HB3 0.07 0.01 0.07 -0.04 2.79 2.90 1i2mC1 ASN 55 HD21 0.03 0.41 0.09 -0.04 7.03 7.52 1i2mC1 ASN 55 HD22 0.04 -0.04 0.03 -0.04 7.74 7.73 1i2mC1 ARG 56 H 0.09 0.04 -0.64 -0.55 8.46 7.40 1i2mC1 ARG 56 HA 0.04 0.18 0.73 -0.75 4.34 4.53 1i2mC1 ARG 56 HB2 0.07 0.02 -0.05 -0.04 1.90 1.90 1i2mC1 ARG 56 HB3 0.05 0.04 0.12 -0.04 1.80 1.97 1i2mC1 ARG 56 HG2 0.05 -0.15 -0.47 -0.04 1.67 1.06 1i2mC1 ARG 56 HG3 0.04 -0.01 -0.11 -0.04 1.67 1.55 1i2mC1 ARG 56 HD2 0.03 0.00 -0.01 -0.04 3.22 3.20 1i2mC1 ARG 56 HD3 0.03 0.14 0.06 -0.04 3.22 3.41 1i2mC1 GLY 57 H 0.07 0.22 -0.16 -0.55 8.43 8.02 1i2mC1 GLY 57 HA2 0.06 0.01 0.35 -0.51 4.01 3.92 1i2mC1 GLY 57 HA3 0.04 0.24 0.74 -0.51 4.01 4.52 1i2mC1 PRO 58 HA 0.07 0.16 0.72 -0.51 4.44 4.88 1i2mC1 PRO 58 HB2 0.01 0.03 -0.06 -0.04 2.28 2.22 1i2mC1 PRO 58 HB3 0.28 -0.04 0.07 -0.04 2.02 2.30 1i2mC1 PRO 58 HG2 0.03 0.04 0.13 -0.04 2.03 2.18 1i2mC1 PRO 58 HG3 0.07 0.03 0.08 -0.04 2.03 2.16 1i2mC1 PRO 58 HD2 0.04 0.14 0.25 -0.04 3.68 4.07 1i2mC1 PRO 58 HD3 0.09 0.08 0.20 -0.04 3.65 3.98 1i2mC1 ILE 59 H -0.01 0.70 0.38 -0.55 8.25 8.76 1i2mC1 ILE 59 HA -0.06 0.27 0.96 -0.75 4.18 4.59 1i2mC1 ILE 59 HB 0.03 -0.08 0.11 -0.04 1.89 1.91 1i2mC1 ILE 59 HG12 0.07 0.08 -0.13 -0.04 1.49 1.46 1i2mC1 ILE 59 HG13 0.07 0.08 -0.44 -0.04 1.21 0.88 1i2mC1 ILE 59 HG23 -0.15 -0.01 -0.21 -0.04 0.93 0.52 1i2mC1 ILE 59 HD13 0.16 -0.03 -0.13 -0.04 0.88 0.84 1i2mC1 LYS 60 H -0.14 0.77 0.33 -0.55 8.42 8.81 1i2mC1 LYS 60 HA 0.01 0.24 1.10 -0.75 4.32 4.92 1i2mC1 LYS 60 HB2 -0.05 -0.03 -0.09 -0.04 1.87 1.66 1i2mC1 LYS 60 HB3 -0.08 0.06 0.08 -0.04 1.79 1.81 1i2mC1 LYS 60 HG2 0.03 -0.08 -0.60 -0.04 1.46 0.78 1i2mC1 LYS 60 HG3 0.03 -0.02 -0.28 -0.04 1.46 1.15 1i2mC1 LYS 60 HD2 -0.02 0.02 -0.14 -0.04 1.69 1.51 1i2mC1 LYS 60 HD3 0.02 -0.02 -0.18 -0.04 1.68 1.46 1i2mC1 LYS 60 HE2 -0.01 -0.02 -0.15 -0.04 2.99 2.77 1i2mC1 LYS 60 HE3 -0.03 0.01 -0.12 -0.04 2.99 2.80 1i2mC1 PHE 61 H 0.25 0.76 0.30 -0.55 8.34 9.10 1i2mC1 PHE 61 HA 0.20 0.29 0.96 -0.75 4.62 5.32 1i2mC1 PHE 61 HB2 0.20 0.07 0.24 -0.04 3.15 3.61 1i2mC1 PHE 61 HB3 0.22 -0.05 -0.04 -0.04 3.06 3.15 1i2mC1 PHE 61 HD2 0.09 0.06 -0.12 -0.04 7.28 7.27 1i2mC1 PHE 61 HE2 -0.10 0.01 -0.16 -0.04 7.38 7.08 1i2mC1 PHE 61 HZ -0.02 -0.01 -0.12 -0.04 7.32 7.13 1i2mC1 ASN 62 H 0.26 0.68 0.18 -0.55 8.53 9.10 1i2mC1 ASN 62 HA 0.19 0.06 0.54 -0.75 4.76 4.80 1i2mC1 ASN 62 HB2 0.25 -0.02 0.09 -0.04 2.88 3.16 1i2mC1 ASN 62 HB3 0.23 0.00 -0.05 -0.04 2.79 2.94 1i2mC1 ASN 62 HD21 0.04 0.03 -0.13 -0.04 7.03 6.92 1i2mC1 ASN 62 HD22 0.10 -0.01 -0.14 -0.04 7.74 7.64 1i2mC1 VAL 63 H 0.24 0.53 0.06 -0.55 8.24 8.52 1i2mC1 VAL 63 HA 0.11 0.40 0.99 -0.75 4.13 4.87 1i2mC1 VAL 63 HB 0.16 0.08 0.10 -0.04 2.12 2.41 1i2mC1 VAL 63 HG13 0.00 -0.03 -0.23 -0.04 0.97 0.68 1i2mC1 VAL 63 HG23 0.21 0.03 -0.16 -0.04 0.95 0.98 1i2mC1 TRP 64 H -0.17 0.57 0.40 -0.55 7.97 8.23 1i2mC1 TRP 64 HA 0.18 0.22 0.84 -0.75 4.62 5.10 1i2mC1 TRP 64 HB2 0.11 0.03 -0.05 -0.04 3.23 3.27 1i2mC1 TRP 64 HB3 0.10 0.03 -0.22 -0.04 3.23 3.10 1i2mC1 TRP 64 HD1 0.11 -0.06 -0.36 -0.04 7.22 6.87 1i2mC1 TRP 64 HE1 0.16 0.38 0.06 -0.04 10.20 10.76 1i2mC1 TRP 64 HE3 0.10 0.03 -0.19 -0.04 7.59 7.49 1i2mC1 TRP 64 HZ2 0.14 0.06 -0.12 -0.04 7.44 7.49 1i2mC1 TRP 64 HZ3 0.10 0.01 -0.12 -0.04 7.13 7.08 1i2mC1 TRP 64 HH2 0.10 0.04 -0.56 -0.04 7.19 6.72 1i2mC1 ASP 65 H 0.24 0.27 0.14 -0.55 8.40 8.51 1i2mC1 ASP 65 HA -0.03 0.30 0.92 -0.75 4.63 5.07 1i2mC1 ASP 65 HB2 -0.02 0.06 0.01 -0.04 2.71 2.71 1i2mC1 ASP 65 HB3 0.06 0.05 0.16 -0.04 2.70 2.92 1i2mC1 THR 66 H 0.03 0.50 0.30 -0.55 8.28 8.56 1i2mC1 THR 66 HA 0.25 0.18 0.42 -0.75 4.39 4.48 1i2mC1 THR 66 HB -0.09 -0.15 0.10 -0.04 4.32 4.15 1i2mC1 THR 66 HG23 0.25 0.07 0.01 -0.04 1.22 1.51 1i2mC1 ALA 67 H 0.03 0.08 -0.34 -0.55 8.40 7.63 1i2mC1 ALA 67 HA 0.05 -0.00 0.27 -0.75 4.34 3.90 1i2mC1 ALA 67 HB3 0.09 0.07 0.01 -0.04 1.41 1.53 1i2mC1 GLY 68 H 0.02 0.03 -0.29 -0.55 8.43 7.65 1i2mC1 GLY 68 HA2 0.05 -0.00 0.34 -0.51 4.01 3.88 1i2mC1 GLY 68 HA3 0.18 0.21 0.59 -0.51 4.01 4.47 1i2mC1 GLN 69 H -0.04 0.71 -0.30 -0.55 8.47 8.30 1i2mC1 GLN 69 HA -0.00 0.04 0.43 -0.75 4.36 4.07 1i2mC1 GLN 69 HB2 -0.22 0.12 0.13 -0.04 2.15 2.15 1i2mC1 GLN 69 HB3 -0.11 -0.08 0.09 -0.04 2.02 1.89 1i2mC1 GLN 69 HG2 0.08 0.12 0.05 -0.04 2.40 2.61 1i2mC1 GLN 69 HG3 0.14 0.04 0.06 -0.04 2.39 2.59 1i2mC1 GLN 69 HE21 0.13 0.04 -0.00 -0.04 6.97 7.09 1i2mC1 GLN 69 HE22 0.17 0.00 0.05 -0.04 7.69 7.88 1i2mC1 GLU 70 H -0.32 -0.01 -0.39 -0.55 8.60 7.33 1i2mC1 GLU 70 HA -0.73 0.13 0.41 -0.75 4.29 3.35 1i2mC1 GLU 70 HB2 -0.11 0.10 0.01 -0.04 2.09 2.05 1i2mC1 GLU 70 HB3 -0.24 -0.04 0.02 -0.04 1.99 1.68 1i2mC1 GLU 70 HG2 0.13 0.12 -0.35 -0.04 2.34 2.20 1i2mC1 GLU 70 HG3 0.53 0.04 -0.10 -0.04 2.34 2.77 1i2mC1 LYS 71 H -0.29 0.22 -0.33 -0.55 8.42 7.47 1i2mC1 LYS 71 HA -0.25 0.16 0.66 -0.75 4.32 4.14 1i2mC1 LYS 71 HB2 -1.25 0.13 0.17 -0.04 1.87 0.88 1i2mC1 LYS 71 HB3 -1.01 0.02 -0.01 -0.04 1.79 0.75 1i2mC1 LYS 71 HG2 -0.30 0.04 -0.02 -0.04 1.46 1.14 1i2mC1 LYS 71 HG3 -0.11 -0.13 -0.05 -0.04 1.46 1.13 1i2mC1 LYS 71 HD2 -0.33 -0.01 0.05 -0.04 1.69 1.35 1i2mC1 LYS 71 HD3 -0.35 0.05 0.01 -0.04 1.68 1.34 1i2mC1 LYS 71 HE2 -0.27 0.02 -0.02 -0.04 2.99 2.69 1i2mC1 LYS 71 HE3 0.20 -0.05 -0.04 -0.04 2.99 3.05 1i2mC1 PHE 72 H -0.24 0.20 0.11 -0.55 8.34 7.86 1i2mC1 PHE 72 HA 0.01 0.28 1.02 -0.75 4.62 5.17 1i2mC1 PHE 72 HB2 0.01 -0.03 -0.01 -0.04 3.15 3.08 1i2mC1 PHE 72 HB3 0.02 0.00 0.11 -0.04 3.06 3.14 1i2mC1 PHE 72 HD2 0.01 0.06 -0.07 -0.04 7.28 7.24 1i2mC1 PHE 72 HE2 0.02 -0.03 0.00 -0.04 7.38 7.33 1i2mC1 PHE 72 HZ 0.02 -0.04 0.01 -0.04 7.32 7.27 1i2mC1 GLY 73 H 0.01 0.43 0.07 -0.55 8.43 8.39 1i2mC1 GLY 73 HA2 0.15 0.13 0.63 -0.51 4.01 4.40 1i2mC1 GLY 73 HA3 0.22 -0.05 0.43 -0.51 4.01 4.09 1i2mC1 GLY 74 H 0.17 0.11 0.16 -0.55 8.43 8.32 1i2mC1 GLY 74 HA2 0.10 0.28 0.94 -0.51 4.01 4.81 1i2mC1 GLY 74 HA3 0.07 0.06 0.34 -0.51 4.01 3.97 1i2mC1 LEU 75 H 0.16 0.11 -0.02 -0.55 8.37 8.07 1i2mC1 LEU 75 HA -0.12 0.22 0.64 -0.75 4.35 4.34 1i2mC1 LEU 75 HB2 -1.27 -0.03 0.00 -0.04 1.64 0.30 1i2mC1 LEU 75 HB3 -0.47 0.00 0.12 -0.04 1.64 1.25 1i2mC1 LEU 75 HG -0.05 -0.15 0.02 -0.04 1.64 1.43 1i2mC1 LEU 75 HD13 -0.17 0.09 0.07 -0.04 0.93 0.88 1i2mC1 LEU 75 HD23 -0.08 0.03 -0.04 -0.04 0.89 0.75 1i2mC1 ARG 76 H 0.10 0.11 -0.43 -0.55 8.46 7.69 1i2mC1 ARG 76 HA 0.09 0.11 0.25 -0.75 4.34 4.04 1i2mC1 ARG 76 HB2 -0.02 0.10 -0.06 -0.04 1.90 1.88 1i2mC1 ARG 76 HB3 0.02 -0.01 0.16 -0.04 1.80 1.93 1i2mC1 ARG 76 HG2 0.02 0.11 -0.24 -0.04 1.67 1.52 1i2mC1 ARG 76 HG3 0.01 0.03 -0.06 -0.04 1.67 1.61 1i2mC1 ARG 76 HD2 0.03 -0.01 0.00 -0.04 3.22 3.21 1i2mC1 ARG 76 HD3 0.05 0.01 -0.01 -0.04 3.22 3.23 1i2mC1 ASP 77 H 0.01 0.20 0.20 -0.55 8.40 8.26 1i2mC1 ASP 77 HA 0.07 0.08 0.45 -0.75 4.63 4.47 1i2mC1 ASP 77 HB2 0.03 0.05 0.09 -0.04 2.71 2.84 1i2mC1 ASP 77 HB3 0.09 0.02 0.13 -0.04 2.70 2.90 1i2mC1 GLY 78 H -0.15 0.59 -0.31 -0.55 8.43 8.00 1i2mC1 GLY 78 HA2 -0.09 0.02 0.32 -0.51 4.01 3.75 1i2mC1 GLY 78 HA3 -0.27 0.14 0.25 -0.51 4.01 3.63 1i2mC1 TYR 79 H -0.36 0.29 -0.45 -0.55 8.29 7.22 1i2mC1 TYR 79 HA 0.07 0.04 0.27 -0.75 4.56 4.19 1i2mC1 TYR 79 HB2 -0.59 0.07 -0.08 -0.04 3.06 2.41 1i2mC1 TYR 79 HB3 -0.05 -0.09 -0.01 -0.04 2.98 2.79 1i2mC1 TYR 79 HD2 -0.07 0.16 -0.05 -0.04 7.15 7.14 1i2mC1 TYR 79 HE2 -0.00 0.02 -0.08 -0.04 6.85 6.74 1i2mC1 TYR 80 H 0.12 0.37 -0.36 -0.55 8.29 7.87 1i2mC1 TYR 80 HA 0.36 0.16 0.93 -0.75 4.56 5.26 1i2mC1 TYR 80 HB2 0.16 0.08 -0.00 -0.04 3.06 3.25 1i2mC1 TYR 80 HB3 0.15 0.05 -0.07 -0.04 2.98 3.06 1i2mC1 TYR 80 HD2 0.17 0.11 -0.21 -0.04 7.15 7.18 1i2mC1 TYR 80 HE2 0.11 -0.04 -0.12 -0.04 6.85 6.75 1i2mC1 ILE 81 H 0.20 0.52 0.10 -0.55 8.25 8.52 1i2mC1 ILE 81 HA 0.17 0.12 0.23 -0.75 4.18 3.95 1i2mC1 ILE 81 HB 0.08 -0.01 0.01 -0.04 1.89 1.93 1i2mC1 ILE 81 HG12 0.07 0.03 -0.17 -0.04 1.49 1.38 1i2mC1 ILE 81 HG13 0.08 0.09 0.05 -0.04 1.21 1.39 1i2mC1 ILE 81 HG23 0.02 0.03 -0.04 -0.04 0.93 0.90 1i2mC1 ILE 81 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.81 1i2mC1 GLN 82 H 0.20 0.05 -0.38 -0.55 8.47 7.80 1i2mC1 GLN 82 HA 0.14 0.11 0.41 -0.75 4.36 4.26 1i2mC1 GLN 82 HB2 -0.13 -0.01 -0.06 -0.04 2.15 1.91 1i2mC1 GLN 82 HB3 0.03 -0.01 0.03 -0.04 2.02 2.02 1i2mC1 GLN 82 HG2 -0.02 0.05 -0.05 -0.04 2.40 2.34 1i2mC1 GLN 82 HG3 -0.12 0.02 -0.03 -0.04 2.39 2.22 1i2mC1 GLN 82 HE21 -0.19 -0.25 0.02 -0.04 6.97 6.51 1i2mC1 GLN 82 HE22 -0.20 0.07 -0.03 -0.04 7.69 7.49 1i2mC1 ALA 83 H 0.46 0.55 -0.26 -0.55 8.40 8.60 1i2mC1 ALA 83 HA 0.36 -0.05 0.40 -0.75 4.34 4.29 1i2mC1 ALA 83 HB3 0.10 0.02 0.07 -0.04 1.41 1.55 1i2mC1 GLN 84 H 0.15 0.45 0.36 -0.55 8.47 8.87 1i2mC1 GLN 84 HA 0.11 0.19 0.83 -0.75 4.36 4.73 1i2mC1 GLN 84 HB2 0.23 -0.01 0.22 -0.04 2.15 2.55 1i2mC1 GLN 84 HB3 0.18 0.01 0.16 -0.04 2.02 2.33 1i2mC1 GLN 84 HG2 0.16 0.05 0.06 -0.04 2.40 2.63 1i2mC1 GLN 84 HG3 0.19 0.08 -0.04 -0.04 2.39 2.57 1i2mC1 GLN 84 HE21 0.12 0.05 0.11 -0.04 6.97 7.21 1i2mC1 GLN 84 HE22 0.18 0.03 0.08 -0.04 7.69 7.93 1i2mC1 CYS 85 H 0.03 0.20 0.33 -0.55 8.50 8.51 1i2mC1 CYS 85 HA -0.01 0.24 0.49 -0.75 4.58 4.54 1i2mC1 CYS 85 HB2 -0.03 0.01 0.15 -0.04 2.97 3.05 1i2mC1 CYS 85 HB3 -0.03 0.16 -0.03 -0.04 2.97 3.03 1i2mC1 ALA 86 H -0.07 0.59 0.34 -0.55 8.40 8.72 1i2mC1 ALA 86 HA -0.21 0.11 0.77 -0.75 4.34 4.25 1i2mC1 ALA 86 HB3 -0.17 0.00 -0.08 -0.04 1.41 1.12 1i2mC1 ILE 87 H -0.27 0.58 0.34 -0.55 8.25 8.36 1i2mC1 ILE 87 HA -0.26 0.30 1.00 -0.75 4.18 4.47 1i2mC1 ILE 87 HB -0.30 -0.08 0.07 -0.04 1.89 1.55 1i2mC1 ILE 87 HG12 -0.38 0.07 -0.09 -0.04 1.49 1.05 1i2mC1 ILE 87 HG13 -0.36 -0.03 -0.44 -0.04 1.21 0.33 1i2mC1 ILE 87 HG23 -0.41 -0.01 -0.23 -0.04 0.93 0.24 1i2mC1 ILE 87 HD13 -0.70 -0.01 -0.18 -0.04 0.88 -0.05 1i2mC1 ILE 88 H -0.24 0.70 0.34 -0.55 8.25 8.51 1i2mC1 ILE 88 HA -0.41 0.15 0.96 -0.75 4.18 4.13 1i2mC1 ILE 88 HB -0.13 -0.01 0.11 -0.04 1.89 1.82 1i2mC1 ILE 88 HG12 -0.26 -0.03 -0.12 -0.04 1.49 1.04 1i2mC1 ILE 88 HG13 -0.21 0.02 -0.24 -0.04 1.21 0.74 1i2mC1 ILE 88 HG23 -0.11 -0.02 -0.13 -0.04 0.93 0.63 1i2mC1 ILE 88 HD13 -0.06 0.01 -0.15 -0.04 0.88 0.64 1i2mC1 MET 89 H -0.37 0.64 0.44 -0.55 8.47 8.63 1i2mC1 MET 89 HA -0.19 0.32 1.20 -0.75 4.52 5.10 1i2mC1 MET 89 HB2 -0.40 0.01 -0.14 -0.04 2.15 1.58 1i2mC1 MET 89 HB3 -0.27 -0.11 0.00 -0.04 2.03 1.61 1i2mC1 MET 89 HG2 -0.24 -0.01 -0.11 -0.04 2.63 2.23 1i2mC1 MET 89 HG3 -0.39 0.14 0.09 -0.04 2.56 2.36 1i2mC1 MET 89 HE3 -1.39 0.02 -0.15 -0.04 2.10 0.54 1i2mC1 PHE 90 H -0.24 0.61 0.42 -0.55 8.34 8.59 1i2mC1 PHE 90 HA -0.01 0.06 0.63 -0.75 4.62 4.54 1i2mC1 PHE 90 HB2 0.07 -0.10 -0.19 -0.04 3.15 2.89 1i2mC1 PHE 90 HB3 0.06 0.10 -0.24 -0.04 3.06 2.94 1i2mC1 PHE 90 HD2 -0.04 0.02 -0.32 -0.04 7.28 6.90 1i2mC1 PHE 90 HE2 -0.30 0.05 -0.22 -0.04 7.38 6.87 1i2mC1 PHE 90 HZ -1.60 0.03 -0.11 -0.04 7.32 5.60 1i2mC1 ASP 91 H 0.22 0.18 0.11 -0.55 8.40 8.35 1i2mC1 ASP 91 HA -0.13 0.30 1.01 -0.75 4.63 5.05 1i2mC1 ASP 91 HB2 0.03 0.04 0.08 -0.04 2.71 2.82 1i2mC1 ASP 91 HB3 0.09 0.10 0.22 -0.04 2.70 3.07 1i2mC1 VAL 92 H -0.20 0.58 0.17 -0.55 8.24 8.24 1i2mC1 VAL 92 HA 0.17 0.12 0.30 -0.75 4.13 3.97 1i2mC1 VAL 92 HB 0.13 -0.01 -0.12 -0.04 2.12 2.08 1i2mC1 VAL 92 HG13 -0.16 0.01 -0.12 -0.04 0.97 0.66 1i2mC1 VAL 92 HG23 0.01 0.08 -0.27 -0.04 0.95 0.72 1i2mC1 THR 93 H 0.03 0.04 -0.32 -0.55 8.28 7.48 1i2mC1 THR 93 HA 0.06 0.16 0.69 -0.75 4.39 4.55 1i2mC1 THR 93 HB 0.04 0.08 0.12 -0.04 4.32 4.53 1i2mC1 THR 93 HG23 0.03 0.02 -0.05 -0.04 1.22 1.18 1i2mC1 SER 94 H 0.10 0.35 -0.49 -0.55 8.46 7.88 1i2mC1 SER 94 HA 0.08 0.15 0.64 -0.75 4.49 4.61 1i2mC1 SER 94 HB2 0.06 0.10 -0.10 -0.04 3.95 3.97 1i2mC1 SER 94 HB3 0.08 -0.05 0.18 -0.04 3.93 4.10 1i2mC1 ARG 95 H 0.13 0.25 -0.03 -0.55 8.46 8.25 1i2mC1 ARG 95 HA 0.26 0.13 0.37 -0.75 4.34 4.35 1i2mC1 ARG 95 HB2 0.14 0.02 0.08 -0.04 1.90 2.10 1i2mC1 ARG 95 HB3 0.21 0.01 0.10 -0.04 1.80 2.07 1i2mC1 ARG 95 HG2 0.45 -0.01 0.06 -0.04 1.67 2.13 1i2mC1 ARG 95 HG3 0.24 0.03 0.00 -0.04 1.67 1.90 1i2mC1 ARG 95 HD2 0.15 -0.05 0.05 -0.04 3.22 3.34 1i2mC1 ARG 95 HD3 0.23 0.36 0.20 -0.04 3.22 3.96 1i2mC1 VAL 96 H 0.10 0.14 -0.39 -0.55 8.24 7.54 1i2mC1 VAL 96 HA 0.07 0.11 0.46 -0.75 4.13 4.02 1i2mC1 VAL 96 HB 0.06 0.02 0.09 -0.04 2.12 2.25 1i2mC1 VAL 96 HG13 0.07 0.01 -0.10 -0.04 0.97 0.90 1i2mC1 VAL 96 HG23 0.03 0.01 0.08 -0.04 0.95 1.03 1i2mC1 THR 97 H 0.15 0.50 -0.22 -0.55 8.28 8.16 1i2mC1 THR 97 HA 0.13 0.08 0.49 -0.75 4.39 4.33 1i2mC1 THR 97 HB 0.22 -0.08 0.23 -0.04 4.32 4.66 1i2mC1 THR 97 HG23 0.12 0.03 0.07 -0.04 1.22 1.39 1i2mC1 TYR 98 H 0.14 0.59 -0.45 -0.55 8.29 8.02 1i2mC1 TYR 98 HA -0.32 0.07 0.57 -0.75 4.56 4.12 1i2mC1 TYR 98 HB2 -0.73 -0.06 0.03 -0.04 3.06 2.26 1i2mC1 TYR 98 HB3 -0.15 0.18 0.06 -0.04 2.98 3.03 1i2mC1 TYR 98 HD2 -0.83 0.00 -0.09 -0.04 7.15 6.19 1i2mC1 TYR 98 HE2 -0.18 0.03 -0.05 -0.04 6.85 6.60 1i2mC1 LYS 99 H -0.02 0.39 -0.25 -0.55 8.42 7.99 1i2mC1 LYS 99 HA -0.13 0.06 0.32 -0.75 4.32 3.82 1i2mC1 LYS 99 HB2 -0.04 0.09 0.22 -0.04 1.87 2.10 1i2mC1 LYS 99 HB3 -0.12 -0.07 0.15 -0.04 1.79 1.71 1i2mC1 LYS 99 HG2 -0.16 -0.01 -0.21 -0.04 1.46 1.04 1i2mC1 LYS 99 HG3 -0.08 0.00 0.04 -0.04 1.46 1.38 1i2mC1 LYS 99 HD2 -0.04 0.00 0.04 -0.04 1.69 1.65 1i2mC1 LYS 99 HD3 -0.09 -0.03 0.01 -0.04 1.68 1.53 1i2mC1 LYS 99 HE2 -0.10 -0.01 -0.03 -0.04 2.99 2.81 1i2mC1 LYS 99 HE3 -0.06 0.01 -0.00 -0.04 2.99 2.90 1i2mC1 ASN 100 H -0.38 0.13 -0.20 -0.55 8.53 7.53 1i2mC1 ASN 100 HA -0.51 0.16 0.53 -0.75 4.76 4.19 1i2mC1 ASN 100 HB2 -0.79 0.01 0.06 -0.04 2.88 2.12 1i2mC1 ASN 100 HB3 -2.59 -0.01 -0.05 -0.04 2.79 0.10 1i2mC1 ASN 100 HD21 -0.75 0.08 -0.05 -0.04 7.03 6.27 1i2mC1 ASN 100 HD22 -2.52 -0.04 -0.05 -0.04 7.74 5.08 1i2mC1 VAL 101 H -0.44 0.48 -0.45 -0.55 8.24 7.28 1i2mC1 VAL 101 HA 0.33 -0.05 0.27 -0.75 4.13 3.94 1i2mC1 VAL 101 HB -0.96 0.20 0.10 -0.04 2.12 1.42 1i2mC1 VAL 101 HG13 -0.10 -0.01 -0.16 -0.04 0.97 0.66 1i2mC1 VAL 101 HG23 -0.15 -0.03 -0.00 -0.04 0.95 0.72 1i2mC1 PRO 102 HA -0.01 0.06 0.42 -0.51 4.44 4.40 1i2mC1 PRO 102 HB2 -0.14 0.03 0.03 -0.04 2.28 2.16 1i2mC1 PRO 102 HB3 -0.08 0.04 0.06 -0.04 2.02 2.00 1i2mC1 PRO 102 HG2 -0.16 0.08 0.05 -0.04 2.03 1.96 1i2mC1 PRO 102 HG3 -0.14 0.02 0.03 -0.04 2.03 1.89 1i2mC1 PRO 102 HD2 -0.33 0.35 0.00 -0.04 3.68 3.65 1i2mC1 PRO 102 HD3 -0.57 0.13 0.08 -0.04 3.65 3.25 1i2mC1 ASN 103 H -0.25 0.22 -0.27 -0.55 8.53 7.68 1i2mC1 ASN 103 HA -0.10 0.06 0.42 -0.75 4.76 4.39 1i2mC1 ASN 103 HB2 -0.48 0.10 0.15 -0.04 2.88 2.62 1i2mC1 ASN 103 HB3 -0.23 -0.01 -0.02 -0.04 2.79 2.49 1i2mC1 ASN 103 HD21 -0.19 0.02 -0.00 -0.04 7.03 6.81 1i2mC1 ASN 103 HD22 -0.34 -0.05 0.03 -0.04 7.74 7.34 1i2mC1 TRP 104 H -0.15 0.57 -0.04 -0.55 7.97 7.80 1i2mC1 TRP 104 HA -0.02 0.00 0.36 -0.75 4.62 4.21 1i2mC1 TRP 104 HB2 -0.09 0.10 0.06 -0.04 3.23 3.26 1i2mC1 TRP 104 HB3 -0.10 -0.01 -0.08 -0.04 3.23 3.00 1i2mC1 TRP 104 HD1 0.10 0.04 -0.07 -0.04 7.22 7.25 1i2mC1 TRP 104 HE1 -0.04 -0.07 -0.08 -0.04 10.20 9.97 1i2mC1 TRP 104 HE3 -0.13 0.05 -0.23 -0.04 7.59 7.24 1i2mC1 TRP 104 HZ2 -0.06 -0.01 -0.18 -0.04 7.44 7.16 1i2mC1 TRP 104 HZ3 -0.09 0.14 -0.04 -0.04 7.13 7.10 1i2mC1 TRP 104 HH2 -0.03 -0.07 0.01 -0.04 7.19 7.05 1i2mC1 HIS 105 H 0.20 0.61 -0.20 -0.55 8.41 8.47 1i2mC1 HIS 105 HA -0.01 0.02 0.34 -0.75 4.63 4.23 1i2mC1 HIS 105 HB2 -0.00 0.04 0.07 -0.04 3.26 3.33 1i2mC1 HIS 105 HB3 -0.02 0.10 0.11 -0.04 3.20 3.35 1i2mC1 HIS 105 HD2 -0.02 -0.03 0.05 -0.04 6.97 6.92 1i2mC1 HIS 105 HE1 -0.00 -0.06 -0.05 -0.04 7.75 7.59 1i2mC1 ARG 106 H 0.03 0.56 -0.11 -0.55 8.46 8.39 1i2mC1 ARG 106 HA -0.08 0.04 0.42 -0.75 4.34 3.97 1i2mC1 ARG 106 HB2 -0.02 0.08 0.18 -0.04 1.90 2.09 1i2mC1 ARG 106 HB3 -0.02 -0.04 -0.00 -0.04 1.80 1.69 1i2mC1 ARG 106 HG2 -0.08 0.12 0.07 -0.04 1.67 1.74 1i2mC1 ARG 106 HG3 -0.06 -0.05 -0.00 -0.04 1.67 1.52 1i2mC1 ARG 106 HD2 -0.14 0.00 -0.00 -0.04 3.22 3.04 1i2mC1 ARG 106 HD3 -0.09 -0.02 -0.01 -0.04 3.22 3.05 1i2mC1 ASP 107 H 0.06 0.56 -0.14 -0.55 8.40 8.33 1i2mC1 ASP 107 HA 0.09 0.03 0.42 -0.75 4.63 4.42 1i2mC1 ASP 107 HB2 0.18 0.07 0.12 -0.04 2.71 3.04 1i2mC1 ASP 107 HB3 0.41 -0.06 -0.03 -0.04 2.70 2.97 1i2mC1 LEU 108 H -0.05 0.58 -0.16 -0.55 8.37 8.19 1i2mC1 LEU 108 HA -0.21 -0.02 0.38 -0.75 4.35 3.75 1i2mC1 LEU 108 HB2 -0.02 0.12 0.09 -0.04 1.64 1.79 1i2mC1 LEU 108 HB3 -0.09 0.03 -0.10 -0.04 1.64 1.45 1i2mC1 LEU 108 HG -0.45 0.04 0.00 -0.04 1.64 1.19 1i2mC1 LEU 108 HD13 -0.17 -0.03 -0.20 -0.04 0.93 0.49 1i2mC1 LEU 108 HD23 -0.48 -0.02 -0.09 -0.04 0.89 0.27 1i2mC1 VAL 109 H 0.03 0.46 -0.17 -0.55 8.24 8.02 1i2mC1 VAL 109 HA 0.03 0.21 0.52 -0.75 4.13 4.15 1i2mC1 VAL 109 HB -0.03 0.03 0.12 -0.04 2.12 2.20 1i2mC1 VAL 109 HG13 -0.00 -0.00 -0.07 -0.04 0.97 0.85 1i2mC1 VAL 109 HG23 0.05 0.06 0.03 -0.04 0.95 1.05 1i2mC1 ARG 110 H 0.03 0.44 -0.20 -0.55 8.46 8.18 1i2mC1 ARG 110 HA 0.03 0.03 0.45 -0.75 4.34 4.10 1i2mC1 ARG 110 HB2 0.03 -0.03 0.10 -0.04 1.90 1.96 1i2mC1 ARG 110 HB3 0.06 0.04 0.20 -0.04 1.80 2.06 1i2mC1 ARG 110 HG2 0.07 0.01 -0.30 -0.04 1.67 1.41 1i2mC1 ARG 110 HG3 0.04 -0.02 0.00 -0.04 1.67 1.65 1i2mC1 ARG 110 HD2 0.04 -0.04 -0.04 -0.04 3.22 3.14 1i2mC1 ARG 110 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.16 1i2mC1 VAL 111 H 0.08 0.55 -0.06 -0.55 8.24 8.26 1i2mC1 VAL 111 HA 0.09 0.09 0.65 -0.75 4.13 4.21 1i2mC1 VAL 111 HB 0.21 0.04 0.06 -0.04 2.12 2.39 1i2mC1 VAL 111 HG13 0.18 -0.01 -0.13 -0.04 0.97 0.97 1i2mC1 VAL 111 HG23 0.21 -0.02 0.03 -0.04 0.95 1.13 1i2mC1 CYS 112 H 0.06 0.46 0.02 -0.55 8.50 8.49 1i2mC1 CYS 112 HA 0.08 0.19 0.82 -0.75 4.58 4.92 1i2mC1 CYS 112 HB2 0.04 0.07 -0.04 -0.04 2.97 3.00 1i2mC1 CYS 112 HB3 0.07 0.08 -0.03 -0.04 2.97 3.05 1i2mC1 GLU 113 H 0.04 0.17 -0.06 -0.55 8.60 8.21 1i2mC1 GLU 113 HA 0.03 0.30 0.45 -0.75 4.29 4.32 1i2mC1 GLU 113 HB2 0.04 0.26 0.34 -0.04 2.09 2.68 1i2mC1 GLU 113 HB3 0.03 -0.10 0.19 -0.04 1.99 2.07 1i2mC1 GLU 113 HG2 0.04 0.05 -0.56 -0.04 2.34 1.83 1i2mC1 GLU 113 HG3 0.03 -0.08 -0.08 -0.04 2.34 2.16 1i2mC1 ASN 114 H 0.03 0.16 0.19 -0.55 8.53 8.37 1i2mC1 ASN 114 HA 0.03 0.06 0.36 -0.75 4.76 4.45 1i2mC1 ASN 114 HB2 0.02 -0.00 0.17 -0.04 2.88 3.03 1i2mC1 ASN 114 HB3 0.02 0.04 0.17 -0.04 2.79 2.97 1i2mC1 ASN 114 HD21 0.02 -0.04 0.02 -0.04 7.03 6.99 1i2mC1 ASN 114 HD22 0.02 0.00 0.06 -0.04 7.74 7.78 1i2mC1 ILE 115 H 0.03 0.17 -0.80 -0.55 8.25 7.11 1i2mC1 ILE 115 HA 0.01 0.20 0.50 -0.75 4.18 4.13 1i2mC1 ILE 115 HB 0.01 0.11 -0.41 -0.04 1.89 1.57 1i2mC1 ILE 115 HG12 0.02 0.05 -0.27 -0.04 1.49 1.25 1i2mC1 ILE 115 HG13 0.01 -0.06 -0.50 -0.04 1.21 0.61 1i2mC1 ILE 115 HG23 0.05 0.03 -0.23 -0.04 0.93 0.74 1i2mC1 ILE 115 HD13 -0.01 -0.04 -0.35 -0.04 0.88 0.44 1i2mC1 PRO 116 HA 0.12 0.05 0.58 -0.51 4.44 4.68 1i2mC1 PRO 116 HB2 -0.05 -0.05 0.02 -0.04 2.28 2.16 1i2mC1 PRO 116 HB3 -0.18 0.06 0.11 -0.04 2.02 1.96 1i2mC1 PRO 116 HG2 -0.05 -0.14 0.25 -0.04 2.03 2.05 1i2mC1 PRO 116 HG3 -0.16 0.06 0.11 -0.04 2.03 2.00 1i2mC1 PRO 116 HD2 -0.03 0.45 0.41 -0.04 3.68 4.48 1i2mC1 PRO 116 HD3 -0.06 0.19 0.23 -0.04 3.65 3.97 1i2mC1 ILE 117 H 0.24 0.22 0.21 -0.55 8.25 8.37 1i2mC1 ILE 117 HA -0.01 0.26 1.01 -0.75 4.18 4.69 1i2mC1 ILE 117 HB -0.10 -0.04 0.03 -0.04 1.89 1.75 1i2mC1 ILE 117 HG12 -0.06 -0.03 -0.28 -0.04 1.49 1.08 1i2mC1 ILE 117 HG13 0.02 0.20 -0.59 -0.04 1.21 0.80 1i2mC1 ILE 117 HG23 -0.19 -0.04 -0.25 -0.04 0.93 0.41 1i2mC1 ILE 117 HD13 0.02 -0.02 -0.14 -0.04 0.88 0.70 1i2mC1 VAL 118 H -0.12 0.57 0.33 -0.55 8.24 8.46 1i2mC1 VAL 118 HA -0.40 0.22 1.08 -0.75 4.13 4.28 1i2mC1 VAL 118 HB -0.12 0.03 -0.07 -0.04 2.12 1.91 1i2mC1 VAL 118 HG13 -0.22 0.01 0.02 -0.04 0.97 0.74 1i2mC1 VAL 118 HG23 -0.23 -0.00 -0.20 -0.04 0.95 0.48 1i2mC1 LEU 119 H -0.23 0.97 0.32 -0.55 8.37 8.88 1i2mC1 LEU 119 HA -0.11 0.14 0.93 -0.75 4.35 4.56 1i2mC1 LEU 119 HB2 -0.05 -0.06 -0.03 -0.04 1.64 1.47 1i2mC1 LEU 119 HB3 0.06 0.13 0.06 -0.04 1.64 1.85 1i2mC1 LEU 119 HG 0.42 -0.05 -0.33 -0.04 1.64 1.64 1i2mC1 LEU 119 HD13 0.12 0.02 -0.09 -0.04 0.93 0.94 1i2mC1 LEU 119 HD23 0.14 -0.00 -0.12 -0.04 0.89 0.87 1i2mC1 CYS 120 H -0.16 0.74 0.39 -0.55 8.50 8.93 1i2mC1 CYS 120 HA -0.40 0.30 1.13 -0.75 4.58 4.85 1i2mC1 CYS 120 HB2 -0.44 -0.05 0.09 -0.04 2.97 2.53 1i2mC1 CYS 120 HB3 -0.44 -0.04 -0.14 -0.04 2.97 2.31 1i2mC1 GLY 121 H -0.58 0.69 0.26 -0.55 8.43 8.26 1i2mC1 GLY 121 HA2 -1.21 0.08 0.77 -0.51 4.01 3.14 1i2mC1 GLY 121 HA3 -0.34 -0.00 0.33 -0.51 4.01 3.48 1i2mC1 ASN 122 H -0.47 0.69 0.39 -0.55 8.53 8.60 1i2mC1 ASN 122 HA -0.10 0.23 0.67 -0.75 4.76 4.81 1i2mC1 ASN 122 HB2 -0.25 0.06 0.01 -0.04 2.88 2.66 1i2mC1 ASN 122 HB3 -0.15 -0.01 0.11 -0.04 2.79 2.70 1i2mC1 ASN 122 HD21 0.07 -0.09 -0.11 -0.04 7.03 6.87 1i2mC1 ASN 122 HD22 -0.10 0.23 0.00 -0.04 7.74 7.82 1i2mC1 LYS 123 H 0.04 0.57 0.29 -0.55 8.42 8.75 1i2mC1 LYS 123 HA 0.00 -0.00 0.69 -0.75 4.32 4.26 1i2mC1 LYS 123 HB2 0.05 -0.06 0.31 -0.04 1.87 2.13 1i2mC1 LYS 123 HB3 0.03 0.02 0.13 -0.04 1.79 1.93 1i2mC1 LYS 123 HG2 0.04 -0.07 -0.07 -0.04 1.46 1.32 1i2mC1 LYS 123 HG3 0.07 0.18 0.06 -0.04 1.46 1.73 1i2mC1 LYS 123 HD2 0.03 -0.04 -0.00 -0.04 1.69 1.63 1i2mC1 LYS 123 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.64 1i2mC1 LYS 123 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1i2mC1 LYS 123 HE3 0.01 -0.08 0.04 -0.04 2.99 2.92 1i2mC1 VAL 124 H -0.01 0.25 -0.17 -0.55 8.24 7.77 1i2mC1 VAL 124 HA 0.03 -0.01 0.12 -0.75 4.13 3.52 1i2mC1 VAL 124 HB 0.02 -0.04 -0.00 -0.04 2.12 2.05 1i2mC1 VAL 124 HG13 0.03 0.04 -0.07 -0.04 0.97 0.93 1i2mC1 VAL 124 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.79 1i2mC1 ASP 125 H 0.04 0.08 0.02 -0.55 8.40 7.98 1i2mC1 ASP 125 HA 0.03 -0.00 0.30 -0.75 4.63 4.21 1i2mC1 ASP 125 HB2 0.03 -0.06 0.15 -0.04 2.71 2.79 1i2mC1 ASP 125 HB3 0.03 0.07 0.23 -0.04 2.70 2.99 1i2mC1 ILE 126 H 0.02 0.25 0.25 -0.55 8.25 8.22 1i2mC1 ILE 126 HA 0.02 -0.00 0.37 -0.75 4.18 3.82 1i2mC1 ILE 126 HB 0.02 0.40 0.19 -0.04 1.89 2.47 1i2mC1 ILE 126 HG12 0.02 0.04 0.11 -0.04 1.49 1.62 1i2mC1 ILE 126 HG13 0.02 0.00 0.06 -0.04 1.21 1.25 1i2mC1 ILE 126 HG23 0.03 -0.04 -0.07 -0.04 0.93 0.80 1i2mC1 ILE 126 HD13 0.01 -0.04 -0.08 -0.04 0.88 0.73 1i2mC1 LYS 127 H 0.01 0.14 0.10 -0.55 8.42 8.11 1i2mC1 LYS 127 HA 0.01 0.14 0.45 -0.75 4.32 4.16 1i2mC1 LYS 127 HB2 0.00 0.01 0.18 -0.04 1.87 2.01 1i2mC1 LYS 127 HB3 -0.00 0.04 0.25 -0.04 1.79 2.03 1i2mC1 LYS 127 HG2 -0.00 0.02 0.07 -0.04 1.46 1.50 1i2mC1 LYS 127 HG3 0.01 0.04 0.09 -0.04 1.46 1.56 1i2mC1 LYS 127 HD2 0.02 -0.13 0.03 -0.04 1.69 1.57 1i2mC1 LYS 127 HD3 0.01 0.05 0.05 -0.04 1.68 1.74 1i2mC1 LYS 127 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 1i2mC1 LYS 127 HE3 0.02 -0.08 -0.06 -0.04 2.99 2.83 1i2mC1 ASP 128 H 0.02 1.17 -0.33 -0.55 8.40 8.71 1i2mC1 ASP 128 HA 0.01 0.14 0.75 -0.75 4.63 4.77 1i2mC1 ASP 128 HB2 0.01 -0.03 -0.07 -0.04 2.71 2.58 1i2mC1 ASP 128 HB3 0.02 0.07 0.16 -0.04 2.70 2.90 1i2mC1 ARG 129 H 0.01 0.36 -0.24 -0.55 8.46 8.04 1i2mC1 ARG 129 HA 0.02 0.00 0.65 -0.75 4.34 4.26 1i2mC1 ARG 129 HB2 0.03 0.14 -0.16 -0.04 1.90 1.87 1i2mC1 ARG 129 HB3 0.02 0.04 0.04 -0.04 1.80 1.86 1i2mC1 ARG 129 HG2 0.05 0.04 -0.09 -0.04 1.67 1.63 1i2mC1 ARG 129 HG3 0.04 0.03 -0.13 -0.04 1.67 1.56 1i2mC1 ARG 129 HD2 0.05 -0.09 -0.02 -0.04 3.22 3.12 1i2mC1 ARG 129 HD3 0.03 -0.38 0.05 -0.04 3.22 2.88 1i2mC1 LYS 130 H 0.01 0.06 0.16 -0.55 8.42 8.10 1i2mC1 LYS 130 HA -0.00 0.26 0.83 -0.75 4.32 4.66 1i2mC1 LYS 130 HB2 -0.00 -0.04 -0.04 -0.04 1.87 1.74 1i2mC1 LYS 130 HB3 -0.00 0.04 -0.02 -0.04 1.79 1.77 1i2mC1 LYS 130 HG2 -0.01 0.06 0.07 -0.04 1.46 1.54 1i2mC1 LYS 130 HG3 -0.01 0.02 0.01 -0.04 1.46 1.44 1i2mC1 LYS 130 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.67 1i2mC1 LYS 130 HD3 -0.01 -0.00 0.13 -0.04 1.68 1.76 1i2mC1 LYS 130 HE2 -0.02 0.02 0.03 -0.04 2.99 2.98 1i2mC1 LYS 130 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 1i2mC1 VAL 131 H 0.01 -0.09 0.17 -0.55 8.24 7.78 1i2mC1 VAL 131 HA 0.01 0.30 0.72 -0.75 4.13 4.40 1i2mC1 VAL 131 HB 0.01 0.04 0.11 -0.04 2.12 2.24 1i2mC1 VAL 131 HG13 0.02 -0.10 -0.07 -0.04 0.97 0.78 1i2mC1 VAL 131 HG23 0.00 0.03 0.09 -0.04 0.95 1.03 1i2mC1 LYS 132 H 0.03 0.02 -0.13 -0.55 8.42 7.78 1i2mC1 LYS 132 HA 0.06 0.01 0.23 -0.75 4.32 3.87 1i2mC1 LYS 132 HB2 0.03 0.16 -0.39 -0.04 1.87 1.63 1i2mC1 LYS 132 HB3 0.07 0.02 0.03 -0.04 1.79 1.86 1i2mC1 LYS 132 HG2 0.07 -0.02 -0.06 -0.04 1.46 1.42 1i2mC1 LYS 132 HG3 0.03 -0.03 -0.23 -0.04 1.46 1.19 1i2mC1 LYS 132 HD2 0.02 0.06 -0.12 -0.04 1.69 1.60 1i2mC1 LYS 132 HD3 0.06 0.01 -0.07 -0.04 1.68 1.64 1i2mC1 LYS 132 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.90 1i2mC1 LYS 132 HE3 -0.02 0.05 -0.05 -0.04 2.99 2.94 1i2mC1 ALA 133 H 0.01 0.23 -1.00 -0.55 8.40 7.10 1i2mC1 ALA 133 HA -0.01 0.11 0.59 -0.75 4.34 4.27 1i2mC1 ALA 133 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 1i2mC1 LYS 134 H 0.03 -0.00 -0.43 -0.55 8.42 7.47 1i2mC1 LYS 134 HA -0.00 0.15 0.48 -0.75 4.32 4.20 1i2mC1 LYS 134 HB2 0.08 -0.09 -0.02 -0.04 1.87 1.80 1i2mC1 LYS 134 HB3 0.11 0.20 0.15 -0.04 1.79 2.21 1i2mC1 LYS 134 HG2 0.03 0.05 0.02 -0.04 1.46 1.52 1i2mC1 LYS 134 HG3 0.03 -0.13 -0.02 -0.04 1.46 1.30 1i2mC1 LYS 134 HD2 0.04 0.02 0.04 -0.04 1.69 1.74 1i2mC1 LYS 134 HD3 0.05 -0.07 0.06 -0.04 1.68 1.68 1i2mC1 LYS 134 HE2 0.09 0.38 0.19 -0.04 2.99 3.61 1i2mC1 LYS 134 HE3 0.07 -0.07 0.03 -0.04 2.99 2.98 1i2mC1 SER 135 H 0.06 0.23 -0.69 -0.55 8.46 7.52 1i2mC1 SER 135 HA 0.41 0.18 0.73 -0.75 4.49 5.05 1i2mC1 SER 135 HB2 0.38 0.00 0.06 -0.04 3.95 4.36 1i2mC1 SER 135 HB3 0.26 -0.03 -0.17 -0.04 3.93 3.94 1i2mC1 ILE 136 H -0.04 0.09 -0.10 -0.55 8.25 7.65 1i2mC1 ILE 136 HA 0.07 0.12 0.49 -0.75 4.18 4.10 1i2mC1 ILE 136 HB -0.07 0.08 0.21 -0.04 1.89 2.08 1i2mC1 ILE 136 HG12 0.01 0.23 0.13 -0.04 1.49 1.82 1i2mC1 ILE 136 HG13 -0.02 0.00 0.04 -0.04 1.21 1.20 1i2mC1 ILE 136 HG23 -0.05 0.01 -0.07 -0.04 0.93 0.78 1i2mC1 ILE 136 HD13 0.01 0.00 -0.01 -0.04 0.88 0.84 1i2mC1 VAL 137 H -0.37 0.16 -0.24 -0.55 8.24 7.24 1i2mC1 VAL 137 HA -0.22 0.14 0.49 -0.75 4.13 3.78 1i2mC1 VAL 137 HB -0.75 0.02 -0.07 -0.04 2.12 1.28 1i2mC1 VAL 137 HG13 -0.26 0.01 0.06 -0.04 0.97 0.74 1i2mC1 VAL 137 HG23 -0.23 0.02 0.01 -0.04 0.95 0.70 1i2mC1 PHE 138 H -0.39 0.26 -0.65 -0.55 8.34 7.01 1i2mC1 PHE 138 HA -0.37 0.15 0.64 -0.75 4.62 4.28 1i2mC1 PHE 138 HB2 -0.94 0.13 -0.03 -0.04 3.15 2.27 1i2mC1 PHE 138 HB3 -0.99 0.01 -0.06 -0.04 3.06 1.98 1i2mC1 PHE 138 HD2 -0.35 0.02 -0.02 -0.04 7.28 6.89 1i2mC1 PHE 138 HE2 -0.73 0.14 0.02 -0.04 7.38 6.78 1i2mC1 PHE 138 HZ -0.30 -0.03 -0.02 -0.04 7.32 6.92 1i2mC1 HIS 139 H -0.07 0.16 -0.17 -0.55 8.41 7.79 1i2mC1 HIS 139 HA -0.03 0.10 0.43 -0.75 4.63 4.38 1i2mC1 HIS 139 HB2 -0.04 0.03 0.15 -0.04 3.26 3.37 1i2mC1 HIS 139 HB3 -0.01 0.05 -0.07 -0.04 3.20 3.13 1i2mC1 HIS 139 HD2 0.12 0.06 0.00 -0.04 6.97 7.11 1i2mC1 HIS 139 HE1 0.05 -0.01 0.00 -0.04 7.75 7.76 1i2mC1 ARG 140 H -0.01 0.12 -0.14 -0.55 8.46 7.88 1i2mC1 ARG 140 HA -0.01 0.02 0.30 -0.75 4.34 3.90 1i2mC1 ARG 140 HB2 -0.05 -0.02 0.09 -0.04 1.90 1.88 1i2mC1 ARG 140 HB3 -0.09 -0.05 0.07 -0.04 1.80 1.69 1i2mC1 ARG 140 HG2 -0.04 0.20 -0.29 -0.04 1.67 1.50 1i2mC1 ARG 140 HG3 -0.05 -0.05 -0.02 -0.04 1.67 1.51 1i2mC1 ARG 140 HD2 -0.11 -0.06 0.06 -0.04 3.22 3.08 1i2mC1 ARG 140 HD3 -0.09 -0.14 0.09 -0.04 3.22 3.03 1i2mC1 LYS 141 H -0.07 0.09 -0.21 -0.55 8.42 7.68 1i2mC1 LYS 141 HA -0.02 -0.07 0.22 -0.75 4.32 3.69 1i2mC1 LYS 141 HB2 -0.03 0.06 -0.08 -0.04 1.87 1.78 1i2mC1 LYS 141 HB3 -0.02 0.20 -0.13 -0.04 1.79 1.79 1i2mC1 LYS 141 HG2 0.02 -0.22 0.09 -0.04 1.46 1.31 1i2mC1 LYS 141 HG3 0.03 0.00 0.03 -0.04 1.46 1.48 1i2mC1 LYS 141 HD2 0.07 0.07 -0.02 -0.04 1.69 1.77 1i2mC1 LYS 141 HD3 0.03 0.04 -0.04 -0.04 1.68 1.67 1i2mC1 LYS 141 HE2 0.09 -0.06 0.01 -0.04 2.99 2.98 1i2mC1 LYS 141 HE3 0.15 0.01 -0.01 -0.04 2.99 3.10 1i2mC1 LYS 142 H 0.00 -0.01 -0.04 -0.55 8.42 7.82 1i2mC1 LYS 142 HA 0.00 0.20 0.52 -0.75 4.32 4.30 1i2mC1 LYS 142 HB2 0.01 -0.19 -0.03 -0.04 1.87 1.62 1i2mC1 LYS 142 HB3 0.01 0.01 0.02 -0.04 1.79 1.79 1i2mC1 LYS 142 HG2 0.00 -0.03 0.10 -0.04 1.46 1.48 1i2mC1 LYS 142 HG3 -0.00 0.70 0.13 -0.04 1.46 2.24 1i2mC1 LYS 142 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 1i2mC1 LYS 142 HD3 0.00 -0.09 -0.12 -0.04 1.68 1.42 1i2mC1 LYS 142 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1i2mC1 LYS 142 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1i2mC1 ASN 143 H 0.03 0.02 0.09 -0.55 8.53 8.14 1i2mC1 ASN 143 HA 0.05 0.08 0.34 -0.75 4.76 4.48 1i2mC1 ASN 143 HB2 0.24 0.06 0.05 -0.04 2.88 3.19 1i2mC1 ASN 143 HB3 0.09 0.01 0.12 -0.04 2.79 2.97 1i2mC1 ASN 143 HD21 0.08 -0.00 0.02 -0.04 7.03 7.09 1i2mC1 ASN 143 HD22 0.06 0.04 0.05 -0.04 7.74 7.85 1i2mC1 LEU 144 H 0.02 -0.04 0.03 -0.55 8.37 7.82 1i2mC1 LEU 144 HA -0.10 0.14 0.57 -0.75 4.35 4.20 1i2mC1 LEU 144 HB2 -0.09 -0.07 0.00 -0.04 1.64 1.45 1i2mC1 LEU 144 HB3 -0.19 0.08 -0.06 -0.04 1.64 1.42 1i2mC1 LEU 144 HG -0.32 -0.08 -0.00 -0.04 1.64 1.19 1i2mC1 LEU 144 HD13 -0.34 -0.02 -0.10 -0.04 0.93 0.43 1i2mC1 LEU 144 HD23 -0.53 0.03 -0.09 -0.04 0.89 0.26 1i2mC1 GLN 145 H -0.38 0.22 0.29 -0.55 8.47 8.05 1i2mC1 GLN 145 HA -0.40 0.11 0.53 -0.75 4.36 3.85 1i2mC1 GLN 145 HB2 -1.18 0.07 0.17 -0.04 2.15 1.17 1i2mC1 GLN 145 HB3 -1.39 -0.02 0.25 -0.04 2.02 0.81 1i2mC1 GLN 145 HG2 -2.39 -0.03 -0.05 -0.04 2.40 -0.10 1i2mC1 GLN 145 HG3 -1.02 -0.01 -0.26 -0.04 2.39 1.06 1i2mC1 GLN 145 HE21 -0.31 -0.00 0.02 -0.04 6.97 6.64 1i2mC1 GLN 145 HE22 -0.89 -0.04 -0.04 -0.04 7.69 6.67 1i2mC1 TYR 146 H -0.35 0.22 0.23 -0.55 8.29 7.83 1i2mC1 TYR 146 HA -0.30 0.38 1.14 -0.75 4.56 5.02 1i2mC1 TYR 146 HB2 -0.19 0.06 -0.15 -0.04 3.06 2.73 1i2mC1 TYR 146 HB3 -0.34 0.04 0.03 -0.04 2.98 2.67 1i2mC1 TYR 146 HD2 -0.63 0.00 -0.26 -0.04 7.15 6.22 1i2mC1 TYR 146 HE2 -0.21 -0.06 -0.19 -0.04 6.85 6.35 1i2mC1 TYR 147 H -0.86 0.52 0.34 -0.55 8.29 7.74 1i2mC1 TYR 147 HA -0.41 0.15 0.85 -0.75 4.56 4.39 1i2mC1 TYR 147 HB2 -0.39 -0.03 -0.03 -0.04 3.06 2.56 1i2mC1 TYR 147 HB3 -0.29 0.10 -0.05 -0.04 2.98 2.70 1i2mC1 TYR 147 HD2 -0.26 -0.01 -0.12 -0.04 7.15 6.72 1i2mC1 TYR 147 HE2 -0.26 -0.00 -0.09 -0.04 6.85 6.47 1i2mC1 ASP 148 H -0.08 0.16 0.16 -0.55 8.40 8.09 1i2mC1 ASP 148 HA -0.20 0.16 0.83 -0.75 4.63 4.66 1i2mC1 ASP 148 HB2 0.22 -0.01 0.08 -0.04 2.71 2.97 1i2mC1 ASP 148 HB3 0.18 0.01 0.05 -0.04 2.70 2.90 1i2mC1 ILE 149 H -0.03 0.62 0.34 -0.55 8.25 8.63 1i2mC1 ILE 149 HA 0.12 0.29 0.62 -0.75 4.18 4.46 1i2mC1 ILE 149 HB 0.29 0.04 -0.07 -0.04 1.89 2.11 1i2mC1 ILE 149 HG12 -0.19 0.03 -0.45 -0.04 1.49 0.83 1i2mC1 ILE 149 HG13 0.01 -0.18 -0.44 -0.04 1.21 0.56 1i2mC1 ILE 149 HG23 -0.13 0.02 -0.47 -0.04 0.93 0.31 1i2mC1 ILE 149 HD13 -0.50 0.01 -0.23 -0.04 0.88 0.12 1i2mC1 SER 150 H 0.41 0.55 0.15 -0.55 8.46 9.02 1i2mC1 SER 150 HA 0.19 -0.03 0.59 -0.75 4.49 4.48 1i2mC1 SER 150 HB2 0.14 0.13 -0.07 -0.04 3.95 4.10 1i2mC1 SER 150 HB3 0.16 0.09 0.02 -0.04 3.93 4.17 1i2mC1 ALA 151 H 0.15 0.22 0.05 -0.55 8.40 8.28 1i2mC1 ALA 151 HA -0.16 0.15 0.42 -0.75 4.34 4.00 1i2mC1 ALA 151 HB3 0.14 0.02 0.03 -0.04 1.41 1.55 1i2mC1 LYS 152 H 0.00 0.01 -0.54 -0.55 8.42 7.34 1i2mC1 LYS 152 HA -0.05 0.12 0.65 -0.75 4.32 4.29 1i2mC1 LYS 152 HB2 -0.01 -0.03 0.06 -0.04 1.87 1.86 1i2mC1 LYS 152 HB3 -0.02 -0.00 0.13 -0.04 1.79 1.86 1i2mC1 LYS 152 HG2 -0.04 0.05 -0.18 -0.04 1.46 1.25 1i2mC1 LYS 152 HG3 -0.03 0.01 0.01 -0.04 1.46 1.41 1i2mC1 LYS 152 HD2 -0.02 -0.03 0.04 -0.04 1.69 1.64 1i2mC1 LYS 152 HD3 -0.04 0.01 0.02 -0.04 1.68 1.63 1i2mC1 LYS 152 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.91 1i2mC1 LYS 152 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 1i2mC1 SER 153 H -0.09 0.24 0.18 -0.55 8.46 8.24 1i2mC1 SER 153 HA -0.08 0.06 0.29 -0.75 4.49 4.02 1i2mC1 SER 153 HB2 -0.02 0.24 0.11 -0.04 3.95 4.24 1i2mC1 SER 153 HB3 -0.01 0.02 0.18 -0.04 3.93 4.07 1i2mC1 ASN 154 H -0.32 0.13 -0.44 -0.55 8.53 7.35 1i2mC1 ASN 154 HA -1.27 0.06 0.22 -0.75 4.76 3.02 1i2mC1 ASN 154 HB2 -0.17 0.11 -0.17 -0.04 2.88 2.61 1i2mC1 ASN 154 HB3 -0.26 -0.06 0.14 -0.04 2.79 2.57 1i2mC1 ASN 154 HD21 -0.18 0.06 0.00 -0.04 7.03 6.87 1i2mC1 ASN 154 HD22 -0.16 0.02 -0.03 -0.04 7.74 7.52 1i2mC1 TYR 155 H -0.01 0.24 -0.37 -0.55 8.29 7.61 1i2mC1 TYR 155 HA 0.01 0.07 0.43 -0.75 4.56 4.32 1i2mC1 TYR 155 HB2 -0.01 0.16 0.06 -0.04 3.06 3.23 1i2mC1 TYR 155 HB3 0.04 -0.18 0.10 -0.04 2.98 2.90 1i2mC1 TYR 155 HD2 0.04 -0.05 -0.13 -0.04 7.15 6.97 1i2mC1 TYR 155 HE2 0.05 -0.01 -0.08 -0.04 6.85 6.77 1i2mC1 ASN 156 H -0.16 0.19 0.27 -0.55 8.53 8.28 1i2mC1 ASN 156 HA -0.12 -0.02 0.41 -0.75 4.76 4.27 1i2mC1 ASN 156 HB2 -0.38 0.25 -0.03 -0.04 2.88 2.68 1i2mC1 ASN 156 HB3 -0.24 -0.07 0.24 -0.04 2.79 2.69 1i2mC1 ASN 156 HD21 -0.38 -0.04 0.02 -0.04 7.03 6.59 1i2mC1 ASN 156 HD22 -0.52 0.36 0.04 -0.04 7.74 7.57 1i2mC1 PHE 157 H 0.34 0.45 -0.61 -0.55 8.34 7.97 1i2mC1 PHE 157 HA 0.35 0.05 0.26 -0.75 4.62 4.51 1i2mC1 PHE 157 HB2 0.13 0.15 0.01 -0.04 3.15 3.40 1i2mC1 PHE 157 HB3 0.34 0.06 -0.09 -0.04 3.06 3.32 1i2mC1 PHE 157 HD2 0.05 0.13 -0.18 -0.04 7.28 7.24 1i2mC1 PHE 157 HE2 0.13 -0.08 -0.28 -0.04 7.38 7.11 1i2mC1 PHE 157 HZ 0.19 -0.14 -0.23 -0.04 7.32 7.10 1i2mC1 GLU 158 H 0.26 0.01 -0.41 -0.55 8.60 7.92 1i2mC1 GLU 158 HA 0.52 0.20 0.72 -0.75 4.29 4.98 1i2mC1 GLU 158 HB2 0.45 -0.01 -0.04 -0.04 2.09 2.46 1i2mC1 GLU 158 HB3 0.52 0.07 -0.01 -0.04 1.99 2.54 1i2mC1 GLU 158 HG2 0.24 0.05 -0.02 -0.04 2.34 2.57 1i2mC1 GLU 158 HG3 0.24 -0.04 0.01 -0.04 2.34 2.51 1i2mC1 LYS 159 H -0.04 0.18 -0.22 -0.55 8.42 7.79 1i2mC1 LYS 159 HA -0.26 0.02 0.33 -0.75 4.32 3.66 1i2mC1 LYS 159 HB2 -0.59 0.22 0.13 -0.04 1.87 1.59 1i2mC1 LYS 159 HB3 -1.44 0.00 -0.01 -0.04 1.79 0.31 1i2mC1 LYS 159 HG2 -0.16 -0.17 0.13 -0.04 1.46 1.22 1i2mC1 LYS 159 HG3 -0.22 0.03 0.11 -0.04 1.46 1.34 1i2mC1 LYS 159 HD2 -0.10 0.05 0.04 -0.04 1.69 1.64 1i2mC1 LYS 159 HD3 -0.13 -0.03 0.01 -0.04 1.68 1.49 1i2mC1 LYS 159 HE2 -0.04 -0.06 0.04 -0.04 2.99 2.89 1i2mC1 LYS 159 HE3 -0.03 0.01 0.05 -0.04 2.99 2.98 1i2mC1 PRO 160 HA -0.26 0.07 0.32 -0.51 4.44 4.05 1i2mC1 PRO 160 HB2 -0.59 0.04 -0.09 -0.04 2.28 1.60 1i2mC1 PRO 160 HB3 -0.38 0.02 -0.09 -0.04 2.02 1.54 1i2mC1 PRO 160 HG2 -0.21 0.04 -0.10 -0.04 2.03 1.71 1i2mC1 PRO 160 HG3 -0.32 0.02 -0.11 -0.04 2.03 1.58 1i2mC1 PRO 160 HD2 -0.02 0.19 -0.42 -0.04 3.68 3.39 1i2mC1 PRO 160 HD3 -0.30 0.29 0.05 -0.04 3.65 3.65 1i2mC1 PHE 161 H -0.11 0.22 -0.30 -0.55 8.34 7.60 1i2mC1 PHE 161 HA -0.45 0.05 0.34 -0.75 4.62 3.81 1i2mC1 PHE 161 HB2 -0.28 0.08 0.04 -0.04 3.15 2.95 1i2mC1 PHE 161 HB3 -0.76 0.01 -0.05 -0.04 3.06 2.23 1i2mC1 PHE 161 HD2 -0.88 0.06 0.01 -0.04 7.28 6.43 1i2mC1 PHE 161 HE2 -0.67 0.03 -0.06 -0.04 7.38 6.64 1i2mC1 PHE 161 HZ -0.47 -0.04 -0.10 -0.04 7.32 6.67 1i2mC1 LEU 162 H -0.04 0.59 -0.20 -0.55 8.37 8.18 1i2mC1 LEU 162 HA -0.57 0.01 0.34 -0.75 4.35 3.36 1i2mC1 LEU 162 HB2 -0.70 -0.02 0.01 -0.04 1.64 0.89 1i2mC1 LEU 162 HB3 -0.25 0.08 0.10 -0.04 1.64 1.54 1i2mC1 LEU 162 HG -0.24 0.05 -0.22 -0.04 1.64 1.20 1i2mC1 LEU 162 HD13 -0.86 0.01 -0.10 -0.04 0.93 -0.06 1i2mC1 LEU 162 HD23 -0.21 -0.01 -0.03 -0.04 0.89 0.60 1i2mC1 TRP 163 H 0.06 0.60 -0.13 -0.55 7.97 7.94 1i2mC1 TRP 163 HA -0.06 0.04 0.37 -0.75 4.62 4.21 1i2mC1 TRP 163 HB2 0.06 0.01 0.07 -0.04 3.23 3.33 1i2mC1 TRP 163 HB3 -0.04 0.08 0.08 -0.04 3.23 3.31 1i2mC1 TRP 163 HD1 0.07 -0.01 0.00 -0.04 7.22 7.25 1i2mC1 TRP 163 HE1 -0.00 0.01 0.00 -0.04 10.20 10.17 1i2mC1 TRP 163 HE3 -0.08 0.05 -0.25 -0.04 7.59 7.26 1i2mC1 TRP 163 HZ2 -0.02 0.03 0.02 -0.04 7.44 7.43 1i2mC1 TRP 163 HZ3 -0.08 -0.08 -0.32 -0.04 7.13 6.60 1i2mC1 TRP 163 HH2 -0.04 -0.01 0.05 -0.04 7.19 7.15 1i2mC1 LEU 164 H 0.11 0.51 -0.20 -0.55 8.37 8.25 1i2mC1 LEU 164 HA -0.25 0.03 0.37 -0.75 4.35 3.74 1i2mC1 LEU 164 HB2 -0.08 0.05 0.08 -0.04 1.64 1.65 1i2mC1 LEU 164 HB3 -0.02 -0.01 -0.07 -0.04 1.64 1.50 1i2mC1 LEU 164 HG 0.11 0.18 -0.01 -0.04 1.64 1.88 1i2mC1 LEU 164 HD13 -0.34 -0.03 -0.21 -0.04 0.93 0.31 1i2mC1 LEU 164 HD23 0.19 -0.00 -0.14 -0.04 0.89 0.89 1i2mC1 ALA 165 H 0.09 0.69 -0.15 -0.55 8.40 8.48 1i2mC1 ALA 165 HA -0.04 0.00 0.33 -0.75 4.34 3.88 1i2mC1 ALA 165 HB3 0.22 0.02 0.02 -0.04 1.41 1.62 1i2mC1 ARG 166 H -0.15 0.58 -0.23 -0.55 8.46 8.11 1i2mC1 ARG 166 HA -0.11 0.00 0.35 -0.75 4.34 3.83 1i2mC1 ARG 166 HB2 -0.28 0.14 0.12 -0.04 1.90 1.84 1i2mC1 ARG 166 HB3 -0.19 -0.09 -0.10 -0.04 1.80 1.38 1i2mC1 ARG 166 HG2 -0.09 0.06 0.07 -0.04 1.67 1.67 1i2mC1 ARG 166 HG3 -0.13 0.07 0.04 -0.04 1.67 1.60 1i2mC1 ARG 166 HD2 -0.07 -0.07 -0.08 -0.04 3.22 2.95 1i2mC1 ARG 166 HD3 -0.07 -0.05 0.04 -0.04 3.22 3.09 1i2mC1 LYS 167 H -0.44 0.40 -0.32 -0.55 8.42 7.51 1i2mC1 LYS 167 HA -0.30 0.02 0.51 -0.75 4.32 3.79 1i2mC1 LYS 167 HB2 -0.55 0.11 0.18 -0.04 1.87 1.57 1i2mC1 LYS 167 HB3 -0.40 -0.02 0.05 -0.04 1.79 1.38 1i2mC1 LYS 167 HG2 -1.30 0.23 0.07 -0.04 1.46 0.41 1i2mC1 LYS 167 HG3 -1.73 -0.08 0.00 -0.04 1.46 -0.39 1i2mC1 LYS 167 HD2 -0.37 0.00 0.02 -0.04 1.69 1.30 1i2mC1 LYS 167 HD3 -0.41 -0.02 -0.05 -0.04 1.68 1.16 1i2mC1 LYS 167 HE2 -0.69 -0.00 -0.02 -0.04 2.99 2.24 1i2mC1 LYS 167 HE3 -0.39 -0.02 -0.00 -0.04 2.99 2.53 1i2mC1 LEU 168 H -0.29 0.59 -0.00 -0.55 8.37 8.12 1i2mC1 LEU 168 HA -0.22 0.08 0.50 -0.75 4.35 3.95 1i2mC1 LEU 168 HB2 -0.66 0.00 0.10 -0.04 1.64 1.04 1i2mC1 LEU 168 HB3 -1.20 -0.04 -0.00 -0.04 1.64 0.35 1i2mC1 LEU 168 HG -0.32 0.07 0.05 -0.04 1.64 1.39 1i2mC1 LEU 168 HD13 -0.59 -0.05 -0.20 -0.04 0.93 0.05 1i2mC1 LEU 168 HD23 -0.27 0.03 0.04 -0.04 0.89 0.65 1i2mC1 ILE 169 H -0.12 0.51 -0.08 -0.55 8.25 8.01 1i2mC1 ILE 169 HA 0.06 0.18 0.82 -0.75 4.18 4.49 1i2mC1 ILE 169 HB 0.05 -0.04 0.07 -0.04 1.89 1.93 1i2mC1 ILE 169 HG12 -0.03 0.42 0.04 -0.04 1.49 1.88 1i2mC1 ILE 169 HG13 -0.02 -0.16 -0.24 -0.04 1.21 0.75 1i2mC1 ILE 169 HG23 0.16 -0.00 -0.07 -0.04 0.93 0.98 1i2mC1 ILE 169 HD13 0.04 -0.03 -0.09 -0.04 0.88 0.77 1i2mC1 GLY 170 H -0.10 0.22 -0.40 -0.55 8.43 7.61 1i2mC1 GLY 170 HA2 -0.08 0.06 0.32 -0.51 4.01 3.80 1i2mC1 GLY 170 HA3 -0.04 0.01 0.40 -0.51 4.01 3.88 1i2mC1 ASP 171 H -0.06 0.24 -0.09 -0.55 8.40 7.94 1i2mC1 ASP 171 HA -0.02 0.23 0.98 -0.75 4.63 5.06 1i2mC1 ASP 171 HB2 -0.00 0.14 -0.18 -0.04 2.71 2.63 1i2mC1 ASP 171 HB3 -0.01 -0.05 0.07 -0.04 2.70 2.67 1i2mC1 PRO 172 HA -0.05 0.10 0.43 -0.51 4.44 4.40 1i2mC1 PRO 172 HB2 -0.01 -0.00 0.01 -0.04 2.28 2.23 1i2mC1 PRO 172 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 1i2mC1 PRO 172 HG2 -0.02 0.03 0.04 -0.04 2.03 2.03 1i2mC1 PRO 172 HG3 -0.05 0.06 -0.02 -0.04 2.03 1.99 1i2mC1 PRO 172 HD2 -0.02 0.07 0.18 -0.04 3.68 3.87 1i2mC1 PRO 172 HD3 -0.04 0.36 -0.14 -0.04 3.65 3.80 1i2mC1 ASN 173 H -0.01 0.08 -0.36 -0.55 8.53 7.70 1i2mC1 ASN 173 HA -0.00 0.19 0.64 -0.75 4.76 4.83 1i2mC1 ASN 173 HB2 0.00 0.01 -0.02 -0.04 2.88 2.83 1i2mC1 ASN 173 HB3 0.01 -0.01 0.11 -0.04 2.79 2.86 1i2mC1 ASN 173 HD21 0.00 -0.00 -0.02 -0.04 7.03 6.97 1i2mC1 ASN 173 HD22 0.00 0.03 -0.01 -0.04 7.74 7.72 1i2mC1 LEU 174 H -0.02 0.37 -0.44 -0.55 8.37 7.73 1i2mC1 LEU 174 HA 0.03 -0.03 0.37 -0.75 4.35 3.97 1i2mC1 LEU 174 HB2 0.01 0.04 0.04 -0.04 1.64 1.68 1i2mC1 LEU 174 HB3 -0.04 0.06 0.03 -0.04 1.64 1.65 1i2mC1 LEU 174 HG 0.06 -0.05 -0.33 -0.04 1.64 1.28 1i2mC1 LEU 174 HD13 0.12 -0.02 -0.06 -0.04 0.93 0.92 1i2mC1 LEU 174 HD23 0.08 0.02 -0.22 -0.04 0.89 0.72 1i2mC1 GLU 175 H 0.08 0.08 0.20 -0.55 8.60 8.41 1i2mC1 GLU 175 HA -0.05 0.14 0.74 -0.75 4.29 4.37 1i2mC1 GLU 175 HB2 0.06 -0.07 0.04 -0.04 2.09 2.08 1i2mC1 GLU 175 HB3 0.06 0.07 0.03 -0.04 1.99 2.11 1i2mC1 GLU 175 HG2 0.01 0.20 -0.54 -0.04 2.34 1.97 1i2mC1 GLU 175 HG3 0.03 -0.05 -0.07 -0.04 2.34 2.21 1i2mC1 PHE 176 H 0.09 0.12 0.12 -0.55 8.34 8.13 1i2mC1 PHE 176 HA 0.11 0.20 0.73 -0.75 4.62 4.90 1i2mC1 PHE 176 HB2 0.10 -0.04 0.07 -0.04 3.15 3.25 1i2mC1 PHE 176 HB3 0.16 -0.01 0.05 -0.04 3.06 3.21 1i2mC1 PHE 176 HD2 0.14 -0.02 -0.21 -0.04 7.28 7.16 1i2mC1 PHE 176 HE2 -0.07 0.03 -0.13 -0.04 7.38 7.16 1i2mC1 PHE 176 HZ -0.18 0.07 -0.44 -0.04 7.32 6.72 1i2mC1 VAL 177 H 0.20 0.61 0.21 -0.55 8.24 8.71 1i2mC1 VAL 177 HA 0.12 0.18 0.56 -0.75 4.13 4.24 1i2mC1 VAL 177 HB 0.07 -0.01 -0.02 -0.04 2.12 2.12 1i2mC1 VAL 177 HG13 0.10 0.00 -0.37 -0.04 0.97 0.65 1i2mC1 VAL 177 HG23 0.11 0.02 -0.29 -0.04 0.95 0.75