============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 32 0.840 27.706 -21.679 76.418 -99.200 -91.000 TYR 34 0.840 23.970 -23.640 81.088 -99.200 -91.000 TRP 37 1.040 25.456 -11.133 87.876 -99.200 -91.000 TRP6 37 1.020 26.878 -9.264 87.854 -99.200 -91.000 TYR 38 0.840 29.473 -16.697 91.662 -99.200 -91.000 HIS 41 0.900 29.394 -8.666 102.630 -99.200 -91.000 TYR 51 0.840 19.602 -21.707 89.652 -99.200 -91.000 PHE 64 1.000 20.974 -8.577 96.588 -99.200 -91.000 TYR 88 0.840 26.875 -7.191 94.844 -99.200 -91.000 TYR 89 0.840 34.687 -10.845 93.193 -99.200 -91.000 TYR 93 0.840 29.546 -24.707 80.131 -99.200 -91.000 PHE 99 1.000 30.576 -22.756 84.796 -99.200 -91.000 PHE 101 1.000 34.306 -17.241 88.643 -99.200 -91.000 PHE 122 1.000 36.752 -4.822 127.873 -99.200 -91.000 PHE 143 1.000 35.172 2.732 114.048 -99.200 -91.000 TYR 144 0.840 29.704 4.494 107.300 -99.200 -91.000 TRP 152 1.040 46.309 2.444 124.242 -99.200 -91.000 TRP6 152 1.020 45.262 1.213 125.951 -99.200 -91.000 TYR 176 0.840 33.995 0.542 108.584 -99.200 -91.000 TYR 181 0.840 48.574 -6.434 121.806 -99.200 -91.000 TRP 189 1.040 47.350 -3.210 136.746 -99.200 -91.000 TRP6 189 1.020 45.620 -2.002 135.702 -99.200 -91.000 HIS 192 0.900 51.928 3.841 136.019 -99.200 -91.000 TYR 195 0.840 49.094 2.446 132.230 -99.200 -91.000 HIS 201 0.900 34.226 7.974 114.160 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mchA1 PRO 1 HA 0.01 -0.02 0.19 -0.51 4.44 4.10 1mchA1 PRO 1 HB2 0.02 0.03 -0.11 -0.04 2.28 2.18 1mchA1 PRO 1 HB3 0.01 -0.01 0.02 -0.04 2.02 2.00 1mchA1 PRO 1 HG2 0.02 -0.03 -0.09 -0.04 2.03 1.88 1mchA1 PRO 1 HG3 0.01 0.02 -0.02 -0.04 2.03 2.00 1mchA1 PRO 1 HD2 0.01 -0.04 0.06 -0.04 3.68 3.67 1mchA1 PRO 1 HD3 0.00 0.03 0.03 -0.04 3.65 3.68 1mchA1 SER 2 H 0.01 0.13 0.05 -0.55 8.46 8.11 1mchA1 SER 2 HA 0.02 -0.08 0.43 -0.75 4.49 4.10 1mchA1 SER 2 HB2 0.01 -0.00 -0.27 -0.04 3.95 3.64 1mchA1 SER 2 HB3 0.01 0.02 0.12 -0.04 3.93 4.04 1mchA1 ALA 3 H 0.03 0.08 0.13 -0.55 8.40 8.10 1mchA1 ALA 3 HA 0.05 0.12 0.47 -0.75 4.34 4.23 1mchA1 ALA 3 HB3 0.05 0.02 0.01 -0.04 1.41 1.45 1mchA1 LEU 4 H 0.06 0.55 0.14 -0.55 8.37 8.57 1mchA1 LEU 4 HA 0.03 0.12 0.58 -0.75 4.35 4.33 1mchA1 LEU 4 HB2 0.01 -0.08 -0.22 -0.04 1.64 1.30 1mchA1 LEU 4 HB3 0.00 0.04 -0.25 -0.04 1.64 1.39 1mchA1 LEU 4 HG 0.02 0.03 -0.27 -0.04 1.64 1.38 1mchA1 LEU 4 HD13 -0.06 0.01 -0.36 -0.04 0.93 0.48 1mchA1 LEU 4 HD23 0.00 -0.01 -0.21 -0.04 0.89 0.64 1mchA1 THR 5 H 0.03 0.53 0.38 -0.55 8.28 8.68 1mchA1 THR 5 HA 0.05 0.02 0.55 -0.75 4.39 4.25 1mchA1 THR 5 HB 0.04 0.05 0.25 -0.04 4.32 4.62 1mchA1 THR 5 HG23 0.04 -0.01 -0.09 -0.04 1.22 1.12 1mchA1 GLN 6 H 0.07 0.16 0.32 -0.55 8.47 8.48 1mchA1 GLN 6 HA 0.10 0.20 0.90 -0.75 4.36 4.80 1mchA1 GLN 6 HB2 0.11 -0.04 0.01 -0.04 2.15 2.19 1mchA1 GLN 6 HB3 0.15 0.21 0.23 -0.04 2.02 2.58 1mchA1 GLN 6 HG2 0.10 0.01 0.16 -0.04 2.40 2.62 1mchA1 GLN 6 HG3 0.07 -0.14 -0.06 -0.04 2.39 2.22 1mchA1 GLN 6 HE21 0.16 0.09 0.13 -0.04 6.97 7.31 1mchA1 GLN 6 HE22 0.14 0.01 0.03 -0.04 7.69 7.83 1mchA1 PRO 7 HA 0.06 0.11 0.74 -0.51 4.44 4.84 1mchA1 PRO 7 HB2 0.05 0.16 0.09 -0.04 2.28 2.55 1mchA1 PRO 7 HB3 0.05 -0.00 0.20 -0.04 2.02 2.22 1mchA1 PRO 7 HG2 0.08 -0.01 0.20 -0.04 2.03 2.26 1mchA1 PRO 7 HG3 0.06 -0.00 0.13 -0.04 2.03 2.18 1mchA1 PRO 7 HD2 0.13 0.46 0.39 -0.04 3.68 4.61 1mchA1 PRO 7 HD3 0.08 0.07 0.06 -0.04 3.65 3.82 1mchA1 PRO 8 HA 0.07 0.15 0.63 -0.51 4.44 4.79 1mchA1 PRO 8 HB2 0.05 0.02 0.06 -0.04 2.28 2.37 1mchA1 PRO 8 HB3 0.06 0.10 0.09 -0.04 2.02 2.23 1mchA1 PRO 8 HG2 0.04 -0.02 0.11 -0.04 2.03 2.13 1mchA1 PRO 8 HG3 0.04 0.02 0.09 -0.04 2.03 2.15 1mchA1 PRO 8 HD2 0.05 0.06 0.30 -0.04 3.68 4.04 1mchA1 PRO 8 HD3 0.05 0.24 0.17 -0.04 3.65 4.07 1mchA1 SER 9 H 0.05 0.13 0.07 -0.55 8.46 8.16 1mchA1 SER 9 HA 0.05 0.62 0.83 -0.75 4.49 5.24 1mchA1 SER 9 HB2 0.04 0.04 0.00 -0.04 3.95 3.99 1mchA1 SER 9 HB3 0.03 -0.06 0.06 -0.04 3.93 3.92 1mchA1 ALA 10 H 0.03 0.34 0.12 -0.55 8.40 8.34 1mchA1 ALA 10 HA -0.00 0.12 0.71 -0.75 4.34 4.41 1mchA1 ALA 10 HB3 -0.03 0.03 0.01 -0.04 1.41 1.38 1mchA1 SER 11 H 0.00 0.16 0.08 -0.55 8.46 8.16 1mchA1 SER 11 HA 0.01 0.28 0.89 -0.75 4.49 4.92 1mchA1 SER 11 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 1mchA1 SER 11 HB3 0.02 0.08 0.13 -0.04 3.93 4.12 1mchA1 GLY 12 H -0.01 0.42 0.36 -0.55 8.43 8.66 1mchA1 GLY 12 HA2 -0.02 0.17 0.62 -0.51 4.01 4.27 1mchA1 GLY 12 HA3 -0.04 0.04 0.35 -0.51 4.01 3.84 1mchA1 SER 13 H -0.02 0.14 0.13 -0.55 8.46 8.16 1mchA1 SER 13 HA -0.01 0.15 0.84 -0.75 4.49 4.73 1mchA1 SER 13 HB2 -0.01 -0.04 -0.03 -0.04 3.95 3.83 1mchA1 SER 13 HB3 -0.01 0.05 -0.15 -0.04 3.93 3.78 1mchA1 LEU 14 H -0.01 0.48 0.04 -0.55 8.37 8.33 1mchA1 LEU 14 HA -0.03 -0.12 0.09 -0.75 4.35 3.54 1mchA1 LEU 14 HB2 -0.02 0.16 0.07 -0.04 1.64 1.80 1mchA1 LEU 14 HB3 -0.02 0.02 0.11 -0.04 1.64 1.71 1mchA1 LEU 14 HG -0.04 -0.07 -0.24 -0.04 1.64 1.25 1mchA1 LEU 14 HD13 -0.03 0.06 -0.00 -0.04 0.93 0.91 1mchA1 LEU 14 HD23 -0.03 -0.00 -0.21 -0.04 0.89 0.60 1mchA1 GLY 15 H -0.04 -0.05 0.26 -0.55 8.43 8.05 1mchA1 GLY 15 HA2 -0.05 -0.20 0.29 -0.51 4.01 3.54 1mchA1 GLY 15 HA3 -0.03 0.12 0.59 -0.51 4.01 4.18 1mchA1 GLN 16 H -0.05 -0.10 0.13 -0.55 8.47 7.91 1mchA1 GLN 16 HA -0.04 0.20 0.56 -0.75 4.36 4.33 1mchA1 GLN 16 HB2 -0.03 0.02 0.18 -0.04 2.15 2.28 1mchA1 GLN 16 HB3 -0.04 -0.22 0.37 -0.04 2.02 2.09 1mchA1 GLN 16 HG2 -0.03 0.02 0.11 -0.04 2.40 2.47 1mchA1 GLN 16 HG3 -0.02 0.13 -0.02 -0.04 2.39 2.44 1mchA1 GLN 16 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.90 1mchA1 GLN 16 HE22 -0.01 0.07 -0.03 -0.04 7.69 7.67 1mchA1 SER 17 H -0.05 0.34 0.29 -0.55 8.46 8.49 1mchA1 SER 17 HA -0.11 0.14 0.37 -0.75 4.49 4.14 1mchA1 SER 17 HB2 -0.07 0.06 -0.07 -0.04 3.95 3.84 1mchA1 SER 17 HB3 -0.07 -0.01 -0.04 -0.04 3.93 3.77 1mchA1 VAL 18 H -0.14 0.45 0.09 -0.55 8.24 8.09 1mchA1 VAL 18 HA -0.09 0.09 0.47 -0.75 4.13 3.86 1mchA1 VAL 18 HB -0.16 0.02 -0.25 -0.04 2.12 1.70 1mchA1 VAL 18 HG13 -0.06 0.06 -0.24 -0.04 0.97 0.68 1mchA1 VAL 18 HG23 -0.14 -0.01 -0.20 -0.04 0.95 0.56 1mchA1 THR 19 H -0.08 0.19 0.08 -0.55 8.28 7.93 1mchA1 THR 19 HA -0.14 0.23 0.71 -0.75 4.39 4.43 1mchA1 THR 19 HB -0.05 -0.02 0.11 -0.04 4.32 4.32 1mchA1 THR 19 HG23 -0.03 -0.01 -0.23 -0.04 1.22 0.91 1mchA1 ILE 20 H -0.25 0.67 0.29 -0.55 8.25 8.42 1mchA1 ILE 20 HA 0.00 0.15 0.66 -0.75 4.18 4.24 1mchA1 ILE 20 HB -0.26 -0.06 0.08 -0.04 1.89 1.62 1mchA1 ILE 20 HG12 -0.19 0.01 -0.02 -0.04 1.49 1.25 1mchA1 ILE 20 HG13 -0.19 -0.03 -0.21 -0.04 1.21 0.74 1mchA1 ILE 20 HG23 0.19 0.05 0.04 -0.04 0.93 1.17 1mchA1 ILE 20 HD13 -0.55 0.10 0.06 -0.04 0.88 0.44 1mchA1 SER 21 H 0.10 0.19 0.10 -0.55 8.46 8.30 1mchA1 SER 21 HA 0.20 0.28 0.98 -0.75 4.49 5.19 1mchA1 SER 21 HB2 0.10 -0.00 0.04 -0.04 3.95 4.04 1mchA1 SER 21 HB3 0.09 0.03 0.07 -0.04 3.93 4.09 1mchA1 CYS 22 H 0.27 0.69 0.25 -0.55 8.50 9.16 1mchA1 CYS 22 HA 0.10 0.18 0.56 -0.75 4.58 4.66 1mchA1 CYS 22 HB2 -0.06 0.06 0.04 -0.04 2.97 2.97 1mchA1 CYS 22 HB3 0.13 -0.02 -0.17 -0.04 2.97 2.88 1mchA1 THR 23 H 0.05 0.61 0.17 -0.55 8.28 8.57 1mchA1 THR 23 HA 0.05 0.20 1.20 -0.75 4.39 5.08 1mchA1 THR 23 HB 0.05 0.08 0.12 -0.04 4.32 4.52 1mchA1 THR 23 HG23 0.03 0.00 -0.12 -0.04 1.22 1.09 1mchA1 GLY 24 H 0.03 0.62 0.27 -0.55 8.43 8.80 1mchA1 GLY 24 HA2 0.02 0.19 0.80 -0.51 4.01 4.51 1mchA1 GLY 24 HA3 0.01 -0.11 0.31 -0.51 4.01 3.71 1mchA1 THR 25 H 0.01 0.06 0.21 -0.55 8.28 8.01 1mchA1 THR 25 HA 0.00 0.29 0.84 -0.75 4.39 4.77 1mchA1 THR 25 HB 0.00 -0.04 0.08 -0.04 4.32 4.32 1mchA1 THR 25 HG23 -0.00 0.01 0.13 -0.04 1.22 1.32 1mchA1 SER 26 H -0.01 0.27 0.16 -0.55 8.46 8.33 1mchA1 SER 26 HA -0.03 0.10 0.43 -0.75 4.49 4.23 1mchA1 SER 26 HB2 -0.04 0.09 0.07 -0.04 3.95 4.03 1mchA1 SER 26 HB3 -0.02 0.02 0.09 -0.04 3.93 3.98 1mchA1 SER 27 H -0.01 -0.04 -0.32 -0.55 8.46 7.55 1mchA1 SER 27 HA -0.00 0.22 0.73 -0.75 4.49 4.68 1mchA1 SER 27 HB2 -0.00 -0.10 0.05 -0.04 3.95 3.87 1mchA1 SER 27 HB3 0.01 0.16 0.12 -0.04 3.93 4.17 1mchA1 ASP 28 H 0.03 0.28 -0.27 -0.55 8.40 7.89 1mchA1 ASP 28 HA 0.21 0.48 0.90 -0.75 4.63 5.46 1mchA1 ASP 28 HB2 0.01 0.06 -0.23 -0.04 2.71 2.51 1mchA1 ASP 28 HB3 0.00 0.15 -0.24 -0.04 2.70 2.57 1mchA1 VAL 29 H 0.03 0.12 0.22 -0.55 8.24 8.06 1mchA1 VAL 29 HA 0.05 0.17 0.60 -0.75 4.13 4.20 1mchA1 VAL 29 HB 0.02 -0.10 0.15 -0.04 2.12 2.15 1mchA1 VAL 29 HG13 0.04 0.01 -0.10 -0.04 0.97 0.88 1mchA1 VAL 29 HG23 -0.00 0.01 -0.17 -0.04 0.95 0.74 1mchA1 GLY 30 H 0.02 -0.26 -0.60 -0.55 8.43 7.05 1mchA1 GLY 30 HA2 -0.02 0.40 0.68 -0.51 4.01 4.57 1mchA1 GLY 30 HA3 -0.02 -0.09 0.03 -0.51 4.01 3.42 1mchA1 GLY 31 H -0.08 -0.17 -0.18 -0.55 8.43 7.46 1mchA1 GLY 31 HA2 -0.31 0.12 0.50 -0.51 4.01 3.81 1mchA1 GLY 31 HA3 -0.62 0.09 0.19 -0.51 4.01 3.16 1mchA1 TYR 32 H -0.02 0.19 -0.11 -0.55 8.29 7.80 1mchA1 TYR 32 HA -0.21 0.20 0.83 -0.75 4.56 4.62 1mchA1 TYR 32 HB2 -0.08 -0.06 -0.11 -0.04 3.06 2.77 1mchA1 TYR 32 HB3 -0.65 -0.00 -0.07 -0.04 2.98 2.22 1mchA1 TYR 32 HD2 -0.09 0.07 -0.04 -0.04 7.15 7.05 1mchA1 TYR 32 HE2 -0.05 0.20 -0.13 -0.04 6.85 6.83 1mchA1 ASN 33 H -0.16 0.22 -0.01 -0.55 8.53 8.04 1mchA1 ASN 33 HA 0.06 0.12 0.56 -0.75 4.76 4.75 1mchA1 ASN 33 HB2 -0.01 0.02 0.13 -0.04 2.88 2.98 1mchA1 ASN 33 HB3 0.04 -0.01 0.13 -0.04 2.79 2.91 1mchA1 ASN 33 HD21 0.01 0.05 -0.05 -0.04 7.03 7.01 1mchA1 ASN 33 HD22 0.02 -0.04 0.00 -0.04 7.74 7.69 1mchA1 TYR 34 H 0.19 0.47 -0.47 -0.55 8.29 7.93 1mchA1 TYR 34 HA -0.02 0.19 0.69 -0.75 4.56 4.68 1mchA1 TYR 34 HB2 0.07 -0.02 -0.03 -0.04 3.06 3.05 1mchA1 TYR 34 HB3 0.04 0.02 0.16 -0.04 2.98 3.15 1mchA1 TYR 34 HD2 -0.24 0.14 -0.15 -0.04 7.15 6.86 1mchA1 TYR 34 HE2 -0.16 0.01 -0.04 -0.04 6.85 6.62 1mchA1 VAL 35 H 0.11 0.02 -0.05 -0.55 8.24 7.78 1mchA1 VAL 35 HA 0.02 0.23 0.80 -0.75 4.13 4.42 1mchA1 VAL 35 HB 0.09 -0.12 0.13 -0.04 2.12 2.18 1mchA1 VAL 35 HG13 -0.02 0.06 -0.11 -0.04 0.97 0.86 1mchA1 VAL 35 HG23 0.06 0.01 0.07 -0.04 0.95 1.04 1mchA1 SER 36 H -0.15 0.23 0.06 -0.55 8.46 8.06 1mchA1 SER 36 HA -0.05 0.31 0.86 -0.75 4.49 4.87 1mchA1 SER 36 HB2 -0.10 -0.06 -0.10 -0.04 3.95 3.64 1mchA1 SER 36 HB3 -0.57 -0.01 -0.17 -0.04 3.93 3.14 1mchA1 TRP 37 H -0.03 0.63 0.27 -0.55 7.97 8.29 1mchA1 TRP 37 HA -0.22 0.28 1.03 -0.75 4.62 4.96 1mchA1 TRP 37 HB2 -0.02 -0.04 0.01 -0.04 3.23 3.14 1mchA1 TRP 37 HB3 0.07 0.01 -0.12 -0.04 3.23 3.15 1mchA1 TRP 37 HD1 -0.01 0.07 -0.33 -0.04 7.22 6.91 1mchA1 TRP 37 HE1 0.02 -0.04 -0.22 -0.04 10.20 9.91 1mchA1 TRP 37 HE3 0.18 0.03 -0.33 -0.04 7.59 7.42 1mchA1 TRP 37 HZ2 0.03 -0.04 -0.33 -0.04 7.44 7.06 1mchA1 TRP 37 HZ3 0.10 0.15 -0.20 -0.04 7.13 7.14 1mchA1 TRP 37 HH2 0.04 0.05 -0.52 -0.04 7.19 6.72 1mchA1 TYR 38 H 0.25 0.79 0.29 -0.55 8.29 9.07 1mchA1 TYR 38 HA 0.12 0.03 1.17 -0.75 4.56 5.12 1mchA1 TYR 38 HB2 0.27 -0.08 0.00 -0.04 3.06 3.22 1mchA1 TYR 38 HB3 0.12 0.23 -0.12 -0.04 2.98 3.17 1mchA1 TYR 38 HD2 0.16 0.06 -0.21 -0.04 7.15 7.12 1mchA1 TYR 38 HE2 -0.11 -0.02 -0.24 -0.04 6.85 6.44 1mchA1 GLN 39 H 0.05 0.40 0.18 -0.55 8.47 8.55 1mchA1 GLN 39 HA -0.48 0.14 0.66 -0.75 4.36 3.93 1mchA1 GLN 39 HB2 -0.23 -0.07 -0.08 -0.04 2.15 1.73 1mchA1 GLN 39 HB3 -0.23 -0.04 0.00 -0.04 2.02 1.72 1mchA1 GLN 39 HG2 -0.58 0.05 -0.17 -0.04 2.40 1.66 1mchA1 GLN 39 HG3 -0.37 -0.02 -0.14 -0.04 2.39 1.82 1mchA1 GLN 39 HE21 -0.28 -0.02 -0.15 -0.04 6.97 6.48 1mchA1 GLN 39 HE22 -0.39 0.01 -0.32 -0.04 7.69 6.95 1mchA1 GLN 40 H -0.28 0.56 0.27 -0.55 8.47 8.47 1mchA1 GLN 40 HA -0.13 0.03 0.62 -0.75 4.36 4.13 1mchA1 GLN 40 HB2 0.06 0.03 -0.06 -0.04 2.15 2.14 1mchA1 GLN 40 HB3 0.21 0.07 -0.11 -0.04 2.02 2.15 1mchA1 GLN 40 HG2 0.42 -0.01 -0.08 -0.04 2.40 2.69 1mchA1 GLN 40 HG3 0.14 0.04 -0.27 -0.04 2.39 2.25 1mchA1 GLN 40 HE21 0.05 -0.12 -0.24 -0.04 6.97 6.63 1mchA1 GLN 40 HE22 0.09 0.17 -0.37 -0.04 7.69 7.53 1mchA1 HIS 41 H -0.01 0.09 -0.02 -0.55 8.41 7.92 1mchA1 HIS 41 HA -0.02 0.21 0.70 -0.75 4.63 4.77 1mchA1 HIS 41 HB2 -0.01 -0.06 0.13 -0.04 3.26 3.29 1mchA1 HIS 41 HB3 -0.01 -0.02 0.18 -0.04 3.20 3.31 1mchA1 HIS 41 HD2 -0.02 -0.02 -0.02 -0.04 6.97 6.86 1mchA1 HIS 41 HE1 -0.00 0.08 -0.23 -0.04 7.75 7.55 1mchA1 ALA 42 H 0.13 0.18 0.05 -0.55 8.40 8.22 1mchA1 ALA 42 HA 0.07 0.19 0.82 -0.75 4.34 4.67 1mchA1 ALA 42 HB3 0.05 0.03 0.15 -0.04 1.41 1.60 1mchA1 GLY 43 H 0.06 0.26 -0.05 -0.55 8.43 8.16 1mchA1 GLY 43 HA2 0.03 0.06 0.31 -0.51 4.01 3.90 1mchA1 GLY 43 HA3 0.03 0.11 0.42 -0.51 4.01 4.05 1mchA1 LYS 44 H 0.06 -0.12 -0.51 -0.55 8.42 7.30 1mchA1 LYS 44 HA 0.03 0.10 0.20 -0.75 4.32 3.89 1mchA1 LYS 44 HB2 0.11 -0.23 0.02 -0.04 1.87 1.73 1mchA1 LYS 44 HB3 0.06 0.17 -0.08 -0.04 1.79 1.90 1mchA1 LYS 44 HG2 0.05 0.07 0.02 -0.04 1.46 1.55 1mchA1 LYS 44 HG3 0.10 0.01 0.03 -0.04 1.46 1.56 1mchA1 LYS 44 HD2 0.02 0.00 0.07 -0.04 1.69 1.75 1mchA1 LYS 44 HD3 0.03 0.04 0.03 -0.04 1.68 1.73 1mchA1 LYS 44 HE2 0.03 0.06 0.15 -0.04 2.99 3.18 1mchA1 LYS 44 HE3 0.02 0.01 0.08 -0.04 2.99 3.06 1mchA1 ALA 45 H 0.01 0.09 0.14 -0.55 8.40 8.10 1mchA1 ALA 45 HA -0.01 0.15 0.53 -0.75 4.34 4.25 1mchA1 ALA 45 HB3 -0.01 0.00 0.10 -0.04 1.41 1.47 1mchA1 PRO 46 HA -0.04 0.09 0.34 -0.51 4.44 4.32 1mchA1 PRO 46 HB2 -0.02 0.05 0.00 -0.04 2.28 2.28 1mchA1 PRO 46 HB3 -0.01 0.01 -0.02 -0.04 2.02 1.96 1mchA1 PRO 46 HG2 -0.07 0.00 0.12 -0.04 2.03 2.04 1mchA1 PRO 46 HG3 -0.05 0.05 0.09 -0.04 2.03 2.08 1mchA1 PRO 46 HD2 -0.04 0.06 0.14 -0.04 3.68 3.81 1mchA1 PRO 46 HD3 -0.03 0.12 0.32 -0.04 3.65 4.02 1mchA1 LYS 47 H -0.05 0.17 0.30 -0.55 8.42 8.28 1mchA1 LYS 47 HA 0.01 -0.04 0.24 -0.75 4.32 3.77 1mchA1 LYS 47 HB2 -0.07 0.01 0.16 -0.04 1.87 1.93 1mchA1 LYS 47 HB3 -0.09 -0.04 -0.02 -0.04 1.79 1.60 1mchA1 LYS 47 HG2 -0.04 0.09 -0.05 -0.04 1.46 1.42 1mchA1 LYS 47 HG3 -0.04 -0.03 0.05 -0.04 1.46 1.40 1mchA1 LYS 47 HD2 -0.08 -0.02 -0.02 -0.04 1.69 1.53 1mchA1 LYS 47 HD3 -0.14 -0.04 -0.11 -0.04 1.68 1.35 1mchA1 LYS 47 HE2 -0.06 0.02 0.01 -0.04 2.99 2.92 1mchA1 LYS 47 HE3 -0.05 -0.03 0.00 -0.04 2.99 2.87 1mchA1 VAL 48 H 0.04 0.17 0.17 -0.55 8.24 8.07 1mchA1 VAL 48 HA 0.21 0.14 0.91 -0.75 4.13 4.63 1mchA1 VAL 48 HB 0.09 -0.04 0.09 -0.04 2.12 2.22 1mchA1 VAL 48 HG13 0.05 -0.01 -0.17 -0.04 0.97 0.80 1mchA1 VAL 48 HG23 0.30 0.01 -0.08 -0.04 0.95 1.13 1mchA1 ILE 49 H 0.02 0.51 0.33 -0.55 8.25 8.56 1mchA1 ILE 49 HA -0.08 0.18 0.92 -0.75 4.18 4.44 1mchA1 ILE 49 HB -0.33 0.01 -0.02 -0.04 1.89 1.52 1mchA1 ILE 49 HG12 0.01 -0.05 -0.17 -0.04 1.49 1.24 1mchA1 ILE 49 HG13 0.08 0.23 -0.04 -0.04 1.21 1.45 1mchA1 ILE 49 HG23 -0.36 -0.01 -0.16 -0.04 0.93 0.36 1mchA1 ILE 49 HD13 0.26 -0.00 -0.23 -0.04 0.88 0.86 1mchA1 ILE 50 H 0.07 0.31 0.17 -0.55 8.25 8.25 1mchA1 ILE 50 HA 0.11 0.14 0.28 -0.75 4.18 3.96 1mchA1 ILE 50 HB 0.13 0.02 -0.35 -0.04 1.89 1.66 1mchA1 ILE 50 HG12 0.08 0.04 -0.41 -0.04 1.49 1.16 1mchA1 ILE 50 HG13 0.16 -0.13 -0.11 -0.04 1.21 1.09 1mchA1 ILE 50 HG23 0.09 0.06 -0.18 -0.04 0.93 0.86 1mchA1 ILE 50 HD13 -0.02 0.01 -0.25 -0.04 0.88 0.58 1mchA1 TYR 51 H 0.29 0.69 0.07 -0.55 8.29 8.80 1mchA1 TYR 51 HA -0.02 0.09 0.38 -0.75 4.56 4.25 1mchA1 TYR 51 HB2 -0.01 -0.04 -0.07 -0.04 3.06 2.90 1mchA1 TYR 51 HB3 0.00 0.01 -0.05 -0.04 2.98 2.90 1mchA1 TYR 51 HD2 -0.01 0.21 -0.11 -0.04 7.15 7.20 1mchA1 TYR 51 HE2 -0.01 -0.03 -0.09 -0.04 6.85 6.68 1mchA1 GLU 52 H -0.03 0.17 -0.40 -0.55 8.60 7.80 1mchA1 GLU 52 HA -0.19 0.11 0.62 -0.75 4.29 4.08 1mchA1 GLU 52 HB2 -1.35 0.08 -0.28 -0.04 2.09 0.50 1mchA1 GLU 52 HB3 -0.52 -0.10 0.13 -0.04 1.99 1.45 1mchA1 GLU 52 HG2 -0.11 -0.03 0.04 -0.04 2.34 2.19 1mchA1 GLU 52 HG3 -0.17 0.08 0.10 -0.04 2.34 2.30 1mchA1 VAL 53 H 0.03 0.18 -0.08 -0.55 8.24 7.82 1mchA1 VAL 53 HA 0.10 0.06 0.30 -0.75 4.13 3.83 1mchA1 VAL 53 HB 0.06 -0.08 -0.02 -0.04 2.12 2.04 1mchA1 VAL 53 HG13 0.03 0.03 -0.00 -0.04 0.97 0.99 1mchA1 VAL 53 HG23 0.07 0.02 -0.07 -0.04 0.95 0.92 1mchA1 ASN 54 H 0.04 0.29 0.53 -0.55 8.53 8.85 1mchA1 ASN 54 HA 0.06 0.16 0.62 -0.75 4.76 4.85 1mchA1 ASN 54 HB2 0.04 -0.02 0.13 -0.04 2.88 2.99 1mchA1 ASN 54 HB3 0.04 0.17 0.12 -0.04 2.79 3.07 1mchA1 ASN 54 HD21 0.03 -0.03 0.07 -0.04 7.03 7.07 1mchA1 ASN 54 HD22 0.05 0.03 0.03 -0.04 7.74 7.80 1mchA1 LYS 55 H 0.07 0.43 0.11 -0.55 8.42 8.48 1mchA1 LYS 55 HA 0.11 0.14 0.50 -0.75 4.32 4.31 1mchA1 LYS 55 HB2 0.15 0.03 0.16 -0.04 1.87 2.17 1mchA1 LYS 55 HB3 0.38 0.04 -0.12 -0.04 1.79 2.04 1mchA1 LYS 55 HG2 0.09 0.02 0.04 -0.04 1.46 1.58 1mchA1 LYS 55 HG3 0.09 -0.03 0.03 -0.04 1.46 1.52 1mchA1 LYS 55 HD2 0.16 0.07 -0.05 -0.04 1.69 1.83 1mchA1 LYS 55 HD3 0.08 0.01 0.00 -0.04 1.68 1.73 1mchA1 LYS 55 HE2 0.11 -0.00 -0.01 -0.04 2.99 3.05 1mchA1 LYS 55 HE3 0.09 -0.02 0.00 -0.04 2.99 3.03 1mchA1 ARG 56 H 0.09 0.14 0.23 -0.55 8.46 8.36 1mchA1 ARG 56 HA 0.09 0.09 0.51 -0.75 4.34 4.27 1mchA1 ARG 56 HB2 0.04 -0.05 0.10 -0.04 1.90 1.95 1mchA1 ARG 56 HB3 0.04 0.08 0.12 -0.04 1.80 2.00 1mchA1 ARG 56 HG2 0.08 0.11 0.12 -0.04 1.67 1.95 1mchA1 ARG 56 HG3 0.08 -0.04 0.10 -0.04 1.67 1.77 1mchA1 ARG 56 HD2 0.06 -0.17 0.19 -0.04 3.22 3.25 1mchA1 ARG 56 HD3 0.05 0.08 0.14 -0.04 3.22 3.44 1mchA1 PRO 57 HA -0.14 0.09 0.60 -0.51 4.44 4.47 1mchA1 PRO 57 HB2 -0.05 -0.00 -0.03 -0.04 2.28 2.15 1mchA1 PRO 57 HB3 -0.09 -0.01 0.10 -0.04 2.02 1.98 1mchA1 PRO 57 HG2 -0.03 0.15 0.03 -0.04 2.03 2.14 1mchA1 PRO 57 HG3 -0.02 0.05 -0.13 -0.04 2.03 1.89 1mchA1 PRO 57 HD2 0.04 0.30 0.05 -0.04 3.68 4.03 1mchA1 PRO 57 HD3 0.01 0.06 -0.04 -0.04 3.65 3.64 1mchA1 SER 58 H -0.07 0.11 0.11 -0.55 8.46 8.06 1mchA1 SER 58 HA -0.04 0.05 0.26 -0.75 4.49 4.01 1mchA1 SER 58 HB2 -0.03 0.03 -0.02 -0.04 3.95 3.90 1mchA1 SER 58 HB3 -0.04 -0.01 0.13 -0.04 3.93 3.97 1mchA1 GLY 59 H -0.03 0.15 -0.46 -0.55 8.43 7.55 1mchA1 GLY 59 HA2 0.00 0.01 0.36 -0.51 4.01 3.87 1mchA1 GLY 59 HA3 -0.01 0.02 0.50 -0.51 4.01 4.01 1mchA1 VAL 60 H 0.03 0.15 0.16 -0.55 8.24 8.03 1mchA1 VAL 60 HA 0.04 0.05 0.36 -0.75 4.13 3.83 1mchA1 VAL 60 HB 0.04 0.10 0.17 -0.04 2.12 2.39 1mchA1 VAL 60 HG13 -0.18 -0.02 0.15 -0.04 0.97 0.87 1mchA1 VAL 60 HG23 -0.05 0.08 -0.22 -0.04 0.95 0.72 1mchA1 PRO 61 HA 0.04 0.07 0.15 -0.51 4.44 4.19 1mchA1 PRO 61 HB2 0.05 0.02 0.26 -0.04 2.28 2.57 1mchA1 PRO 61 HB3 0.03 0.04 0.16 -0.04 2.02 2.21 1mchA1 PRO 61 HG2 0.05 0.08 0.02 -0.04 2.03 2.14 1mchA1 PRO 61 HG3 0.03 0.06 0.08 -0.04 2.03 2.17 1mchA1 PRO 61 HD2 0.07 0.16 -0.11 -0.04 3.68 3.76 1mchA1 PRO 61 HD3 0.04 0.08 0.11 -0.04 3.65 3.84 1mchA1 ASP 62 H 0.02 0.15 0.11 -0.55 8.40 8.13 1mchA1 ASP 62 HA 0.04 0.29 0.51 -0.75 4.63 4.71 1mchA1 ASP 62 HB2 0.01 0.02 0.21 -0.04 2.71 2.91 1mchA1 ASP 62 HB3 0.02 0.08 0.15 -0.04 2.70 2.90 1mchA1 ARG 63 H 0.05 0.10 -0.01 -0.55 8.46 8.05 1mchA1 ARG 63 HA -0.08 0.17 0.82 -0.75 4.34 4.50 1mchA1 ARG 63 HB2 -0.13 0.03 -0.00 -0.04 1.90 1.76 1mchA1 ARG 63 HB3 -0.12 0.21 0.15 -0.04 1.80 2.00 1mchA1 ARG 63 HG2 0.02 -0.07 0.07 -0.04 1.67 1.65 1mchA1 ARG 63 HG3 -0.03 0.09 0.01 -0.04 1.67 1.70 1mchA1 ARG 63 HD2 -0.02 0.06 -0.04 -0.04 3.22 3.18 1mchA1 ARG 63 HD3 -0.03 0.12 -0.27 -0.04 3.22 3.00 1mchA1 PHE 64 H 0.16 0.21 0.05 -0.55 8.34 8.21 1mchA1 PHE 64 HA -0.07 0.02 0.70 -0.75 4.62 4.51 1mchA1 PHE 64 HB2 0.00 0.20 0.21 -0.04 3.15 3.53 1mchA1 PHE 64 HB3 -0.01 0.02 -0.02 -0.04 3.06 3.01 1mchA1 PHE 64 HD2 0.01 0.06 -0.06 -0.04 7.28 7.25 1mchA1 PHE 64 HE2 0.16 -0.01 -0.10 -0.04 7.38 7.39 1mchA1 PHE 64 HZ 0.13 -0.07 -0.10 -0.04 7.32 7.24 1mchA1 SER 65 H -0.09 0.24 -0.14 -0.55 8.46 7.93 1mchA1 SER 65 HA 0.00 0.20 0.77 -0.75 4.49 4.72 1mchA1 SER 65 HB2 -0.05 -0.03 -0.09 -0.04 3.95 3.74 1mchA1 SER 65 HB3 -0.02 0.04 -0.12 -0.04 3.93 3.79 1mchA1 GLY 66 H -0.01 0.31 0.23 -0.55 8.43 8.42 1mchA1 GLY 66 HA2 -0.12 0.20 1.09 -0.51 4.01 4.67 1mchA1 GLY 66 HA3 -0.05 0.06 0.23 -0.51 4.01 3.75 1mchA1 SER 67 H 0.01 0.62 0.38 -0.55 8.46 8.93 1mchA1 SER 67 HA 0.03 0.06 0.78 -0.75 4.49 4.60 1mchA1 SER 67 HB2 0.01 0.04 -0.09 -0.04 3.95 3.87 1mchA1 SER 67 HB3 0.00 0.04 -0.12 -0.04 3.93 3.81 1mchA1 LYS 68 H 0.04 0.20 0.21 -0.55 8.42 8.31 1mchA1 LYS 68 HA 0.07 0.18 0.96 -0.75 4.32 4.78 1mchA1 LYS 68 HB2 0.07 -0.09 0.01 -0.04 1.87 1.81 1mchA1 LYS 68 HB3 0.04 0.01 0.01 -0.04 1.79 1.80 1mchA1 LYS 68 HG2 0.04 0.05 -0.09 -0.04 1.46 1.41 1mchA1 LYS 68 HG3 0.07 -0.01 -0.04 -0.04 1.46 1.44 1mchA1 LYS 68 HD2 0.05 -0.14 -0.07 -0.04 1.69 1.48 1mchA1 LYS 68 HD3 0.02 -0.02 -0.13 -0.04 1.68 1.51 1mchA1 LYS 68 HE2 0.04 0.18 -0.29 -0.04 2.99 2.88 1mchA1 LYS 68 HE3 0.03 -0.03 -0.35 -0.04 2.99 2.60 1mchA1 SER 69 H 0.04 0.52 0.22 -0.55 8.46 8.70 1mchA1 SER 69 HA 0.02 0.18 0.90 -0.75 4.49 4.83 1mchA1 SER 69 HB2 0.03 0.03 -0.07 -0.04 3.95 3.90 1mchA1 SER 69 HB3 0.02 -0.21 0.15 -0.04 3.93 3.85 1mchA1 GLY 70 H 0.02 -0.07 0.10 -0.55 8.43 7.93 1mchA1 GLY 70 HA2 0.00 0.23 0.46 -0.51 4.01 4.19 1mchA1 GLY 70 HA3 0.00 -0.02 0.46 -0.51 4.01 3.94 1mchA1 ASN 71 H 0.01 0.15 0.14 -0.55 8.53 8.28 1mchA1 ASN 71 HA 0.01 0.12 0.30 -0.75 4.76 4.44 1mchA1 ASN 71 HB2 0.01 -0.01 0.08 -0.04 2.88 2.92 1mchA1 ASN 71 HB3 0.02 0.06 -0.03 -0.04 2.79 2.80 1mchA1 ASN 71 HD21 -0.00 -0.06 -0.01 -0.04 7.03 6.92 1mchA1 ASN 71 HD22 0.01 0.08 -0.00 -0.04 7.74 7.78 1mchA1 THR 72 H 0.03 -0.17 -0.17 -0.55 8.28 7.43 1mchA1 THR 72 HA 0.06 0.28 1.12 -0.75 4.39 5.09 1mchA1 THR 72 HB 0.05 -0.09 0.04 -0.04 4.32 4.27 1mchA1 THR 72 HG23 0.08 0.05 -0.12 -0.04 1.22 1.19 1mchA1 ALA 73 H 0.12 0.67 0.40 -0.55 8.40 9.04 1mchA1 ALA 73 HA 0.14 0.19 1.04 -0.75 4.34 4.96 1mchA1 ALA 73 HB3 0.25 0.01 0.12 -0.04 1.41 1.75 1mchA1 SER 74 H 0.17 0.65 0.36 -0.55 8.46 9.09 1mchA1 SER 74 HA 0.09 0.29 0.95 -0.75 4.49 5.07 1mchA1 SER 74 HB2 -0.04 -0.03 -0.16 -0.04 3.95 3.68 1mchA1 SER 74 HB3 0.02 -0.00 -0.06 -0.04 3.93 3.85 1mchA1 LEU 75 H -0.41 0.79 0.33 -0.55 8.37 8.54 1mchA1 LEU 75 HA -0.43 0.20 0.96 -0.75 4.35 4.32 1mchA1 LEU 75 HB2 -2.24 -0.02 -0.02 -0.04 1.64 -0.68 1mchA1 LEU 75 HB3 -1.08 -0.05 0.22 -0.04 1.64 0.69 1mchA1 LEU 75 HG -1.10 -0.01 -0.15 -0.04 1.64 0.35 1mchA1 LEU 75 HD13 -0.49 -0.01 -0.12 -0.04 0.93 0.27 1mchA1 LEU 75 HD23 -0.23 0.05 -0.23 -0.04 0.89 0.45 1mchA1 THR 76 H -0.21 0.60 0.24 -0.55 8.28 8.36 1mchA1 THR 76 HA -0.19 0.31 0.81 -0.75 4.39 4.56 1mchA1 THR 76 HB -0.11 -0.02 0.07 -0.04 4.32 4.22 1mchA1 THR 76 HG23 -0.09 -0.03 -0.17 -0.04 1.22 0.89 1mchA1 VAL 77 H -0.28 0.52 0.11 -0.55 8.24 8.04 1mchA1 VAL 77 HA -0.35 0.25 0.71 -0.75 4.13 3.98 1mchA1 VAL 77 HB -0.41 -0.03 0.02 -0.04 2.12 1.66 1mchA1 VAL 77 HG13 -0.37 0.02 0.05 -0.04 0.97 0.63 1mchA1 VAL 77 HG23 -0.71 -0.02 -0.19 -0.04 0.95 -0.01 1mchA1 SER 78 H -0.26 0.73 0.43 -0.55 8.46 8.82 1mchA1 SER 78 HA -0.14 -0.04 0.58 -0.75 4.49 4.14 1mchA1 SER 78 HB2 -0.12 0.14 0.18 -0.04 3.95 4.10 1mchA1 SER 78 HB3 -0.12 -0.02 0.20 -0.04 3.93 3.95 1mchA1 GLY 79 H -0.10 0.43 0.23 -0.55 8.43 8.45 1mchA1 GLY 79 HA2 -0.07 0.03 0.37 -0.51 4.01 3.84 1mchA1 GLY 79 HA3 -0.07 0.07 0.42 -0.51 4.01 3.92 1mchA1 LEU 80 H -0.07 -0.09 0.11 -0.55 8.37 7.77 1mchA1 LEU 80 HA -0.09 0.03 0.09 -0.75 4.35 3.64 1mchA1 LEU 80 HB2 -0.05 0.04 0.14 -0.04 1.64 1.73 1mchA1 LEU 80 HB3 -0.04 0.01 -0.26 -0.04 1.64 1.32 1mchA1 LEU 80 HG -0.04 0.01 -0.22 -0.04 1.64 1.34 1mchA1 LEU 80 HD13 -0.10 0.01 -0.19 -0.04 0.93 0.61 1mchA1 LEU 80 HD23 -0.08 0.03 -0.18 -0.04 0.89 0.62 1mchA1 GLN 81 H -0.02 -0.01 0.07 -0.55 8.47 7.96 1mchA1 GLN 81 HA -0.02 0.30 0.74 -0.75 4.36 4.63 1mchA1 GLN 81 HB2 0.04 -0.12 0.09 -0.04 2.15 2.11 1mchA1 GLN 81 HB3 0.02 -0.04 -0.02 -0.04 2.02 1.94 1mchA1 GLN 81 HG2 0.01 0.01 -0.01 -0.04 2.40 2.37 1mchA1 GLN 81 HG3 -0.02 0.24 -0.11 -0.04 2.39 2.46 1mchA1 GLN 81 HE21 -0.10 -0.03 -0.09 -0.04 6.97 6.70 1mchA1 GLN 81 HE22 -0.09 0.35 -0.07 -0.04 7.69 7.84 1mchA1 ALA 82 H 0.00 -0.00 -0.06 -0.55 8.40 7.79 1mchA1 ALA 82 HA -0.04 0.06 0.28 -0.75 4.34 3.88 1mchA1 ALA 82 HB3 -0.07 0.06 0.17 -0.04 1.41 1.52 1mchA1 GLU 83 H 0.01 0.19 -0.37 -0.55 8.60 7.88 1mchA1 GLU 83 HA -0.03 0.11 0.27 -0.75 4.29 3.89 1mchA1 GLU 83 HB2 0.09 -0.07 -0.00 -0.04 2.09 2.06 1mchA1 GLU 83 HB3 0.07 0.06 -0.06 -0.04 1.99 2.02 1mchA1 GLU 83 HG2 0.03 0.05 -0.05 -0.04 2.34 2.32 1mchA1 GLU 83 HG3 -0.01 0.04 -0.10 -0.04 2.34 2.24 1mchA1 ASP 84 H 0.11 -0.10 -0.20 -0.55 8.40 7.66 1mchA1 ASP 84 HA 0.30 0.11 0.03 -0.75 4.63 4.32 1mchA1 ASP 84 HB2 0.18 0.01 -0.15 -0.04 2.71 2.70 1mchA1 ASP 84 HB3 0.45 0.08 0.00 -0.04 2.70 3.19 1mchA1 GLU 85 H 0.08 0.25 -0.92 -0.55 8.60 7.46 1mchA1 GLU 85 HA 0.13 0.07 0.55 -0.75 4.29 4.28 1mchA1 GLU 85 HB2 -0.01 0.13 0.19 -0.04 2.09 2.36 1mchA1 GLU 85 HB3 0.04 -0.03 0.11 -0.04 1.99 2.06 1mchA1 GLU 85 HG2 0.06 -0.16 0.10 -0.04 2.34 2.29 1mchA1 GLU 85 HG3 0.01 0.14 0.14 -0.04 2.34 2.58 1mchA1 ALA 86 H 0.22 0.20 0.42 -0.55 8.40 8.70 1mchA1 ALA 86 HA 0.13 0.06 0.62 -0.75 4.34 4.41 1mchA1 ALA 86 HB3 -0.09 0.05 -0.22 -0.04 1.41 1.11 1mchA1 ASP 87 H -0.06 0.70 0.39 -0.55 8.40 8.88 1mchA1 ASP 87 HA -0.05 -0.01 0.66 -0.75 4.63 4.47 1mchA1 ASP 87 HB2 -0.37 -0.04 0.12 -0.04 2.71 2.38 1mchA1 ASP 87 HB3 -0.37 -0.06 -0.00 -0.04 2.70 2.23 1mchA1 TYR 88 H 0.10 0.13 0.07 -0.55 8.29 8.04 1mchA1 TYR 88 HA 0.08 0.44 0.94 -0.75 4.56 5.26 1mchA1 TYR 88 HB2 0.16 -0.04 0.11 -0.04 3.06 3.26 1mchA1 TYR 88 HB3 0.41 -0.01 -0.12 -0.04 2.98 3.22 1mchA1 TYR 88 HD2 0.12 0.03 -0.17 -0.04 7.15 7.09 1mchA1 TYR 88 HE2 0.18 0.06 -0.07 -0.04 6.85 6.99 1mchA1 TYR 89 H 0.20 0.54 0.25 -0.55 8.29 8.73 1mchA1 TYR 89 HA 0.16 0.13 0.73 -0.75 4.56 4.82 1mchA1 TYR 89 HB2 0.34 -0.03 0.04 -0.04 3.06 3.37 1mchA1 TYR 89 HB3 0.24 0.06 0.10 -0.04 2.98 3.34 1mchA1 TYR 89 HD2 0.11 0.14 -0.10 -0.04 7.15 7.25 1mchA1 TYR 89 HE2 0.03 -0.05 -0.06 -0.04 6.85 6.72 1mchA1 CYS 90 H -0.08 0.09 0.22 -0.55 8.50 8.19 1mchA1 CYS 90 HA -0.84 0.31 0.96 -0.75 4.58 4.26 1mchA1 CYS 90 HB2 -1.12 0.06 0.13 -0.04 2.97 2.00 1mchA1 CYS 90 HB3 -2.46 0.02 0.00 -0.04 2.97 0.49 1mchA1 SER 91 H -0.48 0.53 0.37 -0.55 8.46 8.34 1mchA1 SER 91 HA -0.30 0.19 0.56 -0.75 4.49 4.19 1mchA1 SER 91 HB2 -0.77 -0.01 0.02 -0.04 3.95 3.16 1mchA1 SER 91 HB3 -0.72 0.07 -0.15 -0.04 3.93 3.08 1mchA1 SER 92 H -0.08 0.56 0.30 -0.55 8.46 8.70 1mchA1 SER 92 HA 0.10 0.22 0.39 -0.75 4.49 4.46 1mchA1 SER 92 HB2 0.07 0.20 -0.07 -0.04 3.95 4.11 1mchA1 SER 92 HB3 -0.00 0.09 0.12 -0.04 3.93 4.10 1mchA1 TYR 93 H 0.08 0.20 0.12 -0.55 8.29 8.14 1mchA1 TYR 93 HA -1.06 0.05 0.51 -0.75 4.56 3.31 1mchA1 TYR 93 HB2 -0.48 0.06 0.10 -0.04 3.06 2.70 1mchA1 TYR 93 HB3 -0.58 -0.01 0.10 -0.04 2.98 2.45 1mchA1 TYR 93 HD2 -1.30 0.06 -0.14 -0.04 7.15 5.73 1mchA1 TYR 93 HE2 -0.17 0.05 -0.11 -0.04 6.85 6.58 1mchA1 GLU 94 H -0.57 0.67 0.47 -0.55 8.60 8.63 1mchA1 GLU 94 HA -0.19 0.11 0.69 -0.75 4.29 4.15 1mchA1 GLU 94 HB2 -0.25 0.27 0.18 -0.04 2.09 2.25 1mchA1 GLU 94 HB3 -0.23 -0.02 -0.09 -0.04 1.99 1.61 1mchA1 GLU 94 HG2 -0.08 -0.04 0.02 -0.04 2.34 2.20 1mchA1 GLU 94 HG3 -0.08 -0.06 0.00 -0.04 2.34 2.16 1mchA1 GLY 95 H -1.54 0.03 -0.02 -0.55 8.43 6.35 1mchA1 GLY 95 HA2 -0.87 -0.02 0.34 -0.51 4.01 2.95 1mchA1 GLY 95 HA3 -0.33 0.24 0.62 -0.51 4.01 4.03 1mchA1 SER 96 H -0.18 0.18 0.12 -0.55 8.46 8.04 1mchA1 SER 96 HA -0.04 0.04 0.31 -0.75 4.49 4.05 1mchA1 SER 96 HB2 -0.04 0.03 0.23 -0.04 3.95 4.13 1mchA1 SER 96 HB3 -0.04 0.02 0.10 -0.04 3.93 3.97 1mchA1 ASP 97 H -0.09 -0.01 -0.52 -0.55 8.40 7.24 1mchA1 ASP 97 HA 0.30 -0.02 0.27 -0.75 4.63 4.43 1mchA1 ASP 97 HB2 0.05 0.31 0.15 -0.04 2.71 3.18 1mchA1 ASP 97 HB3 0.10 -0.00 0.10 -0.04 2.70 2.86 1mchA1 ASN 98 H -0.08 0.31 -0.32 -0.55 8.53 7.89 1mchA1 ASN 98 HA 0.13 0.09 0.49 -0.75 4.76 4.72 1mchA1 ASN 98 HB2 0.01 0.02 -0.07 -0.04 2.88 2.80 1mchA1 ASN 98 HB3 0.03 0.01 0.04 -0.04 2.79 2.83 1mchA1 ASN 98 HD21 -0.05 -0.02 -0.00 -0.04 7.03 6.91 1mchA1 ASN 98 HD22 -0.01 0.00 0.02 -0.04 7.74 7.71 1mchA1 PHE 99 H 0.27 0.19 0.20 -0.55 8.34 8.44 1mchA1 PHE 99 HA 0.02 0.07 0.93 -0.75 4.62 4.88 1mchA1 PHE 99 HB2 0.08 -0.01 0.11 -0.04 3.15 3.30 1mchA1 PHE 99 HB3 -0.08 0.03 -0.17 -0.04 3.06 2.80 1mchA1 PHE 99 HD2 -0.00 0.02 -0.13 -0.04 7.28 7.13 1mchA1 PHE 99 HE2 -0.05 0.08 -0.04 -0.04 7.38 7.33 1mchA1 PHE 99 HZ -0.31 -0.01 -0.04 -0.04 7.32 6.92 1mchA1 VAL 100 H 0.00 0.74 0.37 -0.55 8.24 8.81 1mchA1 VAL 100 HA 0.18 0.09 0.78 -0.75 4.13 4.43 1mchA1 VAL 100 HB -0.02 0.00 0.07 -0.04 2.12 2.13 1mchA1 VAL 100 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.80 1mchA1 VAL 100 HG23 0.04 0.02 -0.10 -0.04 0.95 0.87 1mchA1 PHE 101 H 0.26 0.16 0.20 -0.55 8.34 8.41 1mchA1 PHE 101 HA 0.03 0.19 0.86 -0.75 4.62 4.94 1mchA1 PHE 101 HB2 -0.01 -0.06 0.08 -0.04 3.15 3.13 1mchA1 PHE 101 HB3 -0.00 0.14 0.07 -0.04 3.06 3.22 1mchA1 PHE 101 HD2 0.04 0.07 -0.02 -0.04 7.28 7.33 1mchA1 PHE 101 HE2 -0.18 0.01 -0.10 -0.04 7.38 7.06 1mchA1 PHE 101 HZ -0.23 -0.01 -0.09 -0.04 7.32 6.94 1mchA1 GLY 102 H 0.21 0.58 0.25 -0.55 8.43 8.93 1mchA1 GLY 102 HA2 0.08 0.18 0.66 -0.51 4.01 4.42 1mchA1 GLY 102 HA3 0.08 -0.06 0.37 -0.51 4.01 3.89 1mchA1 THR 103 H 0.10 0.25 0.26 -0.55 8.28 8.34 1mchA1 THR 103 HA 0.12 0.04 0.43 -0.75 4.39 4.22 1mchA1 THR 103 HB 0.09 -0.06 0.22 -0.04 4.32 4.52 1mchA1 THR 103 HG23 0.08 -0.01 -0.04 -0.04 1.22 1.21 1mchA1 GLY 104 H 0.11 0.07 0.15 -0.55 8.43 8.22 1mchA1 GLY 104 HA2 0.28 0.01 0.35 -0.51 4.01 4.14 1mchA1 GLY 104 HA3 0.13 -0.02 0.36 -0.51 4.01 3.97 1mchA1 THR 105 H 0.05 0.05 0.22 -0.55 8.28 8.05 1mchA1 THR 105 HA 0.07 0.26 0.51 -0.75 4.39 4.46 1mchA1 THR 105 HB 0.06 -0.18 0.15 -0.04 4.32 4.31 1mchA1 THR 105 HG23 0.12 0.04 -0.05 -0.04 1.22 1.30 1mchA1 LYS 106 H 0.08 0.16 0.11 -0.55 8.42 8.21 1mchA1 LYS 106 HA 0.08 0.07 0.38 -0.75 4.32 4.11 1mchA1 LYS 106 HB2 0.06 0.35 0.38 -0.04 1.87 2.61 1mchA1 LYS 106 HB3 0.06 -0.02 0.02 -0.04 1.79 1.82 1mchA1 LYS 106 HG2 0.08 -0.06 -0.33 -0.04 1.46 1.10 1mchA1 LYS 106 HG3 0.08 -0.01 -0.04 -0.04 1.46 1.45 1mchA1 LYS 106 HD2 0.06 0.05 0.00 -0.04 1.69 1.77 1mchA1 LYS 106 HD3 0.06 -0.05 -0.07 -0.04 1.68 1.58 1mchA1 LYS 106 HE2 0.08 0.02 -0.06 -0.04 2.99 2.99 1mchA1 LYS 106 HE3 0.07 -0.02 -0.02 -0.04 2.99 2.98 1mchA1 VAL 107 H 0.16 0.52 0.28 -0.55 8.24 8.65 1mchA1 VAL 107 HA 0.06 -0.03 0.96 -0.75 4.13 4.36 1mchA1 VAL 107 HB 0.01 0.28 0.09 -0.04 2.12 2.46 1mchA1 VAL 107 HG13 -0.02 -0.01 -0.01 -0.04 0.97 0.89 1mchA1 VAL 107 HG23 0.18 -0.04 -0.00 -0.04 0.95 1.05 1mchA1 THR 108 H 0.04 0.12 -0.05 -0.55 8.28 7.84 1mchA1 THR 108 HA 0.07 0.10 0.77 -0.75 4.39 4.57 1mchA1 THR 108 HB 0.05 -0.04 0.09 -0.04 4.32 4.38 1mchA1 THR 108 HG23 0.06 0.00 -0.07 -0.04 1.22 1.18 1mchA1 VAL 109 H 0.06 0.23 0.08 -0.55 8.24 8.06 1mchA1 VAL 109 HA 0.01 0.15 0.73 -0.75 4.13 4.27 1mchA1 VAL 109 HB 0.02 0.05 0.10 -0.04 2.12 2.25 1mchA1 VAL 109 HG13 -0.01 -0.04 -0.31 -0.04 0.97 0.57 1mchA1 VAL 109 HG23 0.02 -0.03 -0.24 -0.04 0.95 0.66 1mchA1 LEU 110 H 0.01 0.73 0.32 -0.55 8.37 8.88 1mchA1 LEU 110 HA 0.05 0.07 0.53 -0.75 4.35 4.25 1mchA1 LEU 110 HB2 0.02 0.14 0.07 -0.04 1.64 1.82 1mchA1 LEU 110 HB3 0.03 -0.02 0.06 -0.04 1.64 1.66 1mchA1 LEU 110 HG 0.05 -0.01 -0.11 -0.04 1.64 1.54 1mchA1 LEU 110 HD13 0.03 -0.07 -0.29 -0.04 0.93 0.57 1mchA1 LEU 110 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.83 1mchA1 GLY 111 H 0.05 0.14 0.16 -0.55 8.43 8.24 1mchA1 GLY 111 HA2 0.04 0.06 0.30 -0.51 4.01 3.89 1mchA1 GLY 111 HA3 0.01 0.03 0.38 -0.51 4.01 3.92 1mchA1 GLN 112 H 0.01 0.05 -0.08 -0.55 8.47 7.91 1mchA1 GLN 112 HA -0.07 0.17 0.74 -0.75 4.36 4.44 1mchA1 GLN 112 HB2 -0.47 0.02 -0.05 -0.04 2.15 1.61 1mchA1 GLN 112 HB3 -0.25 0.05 0.06 -0.04 2.02 1.84 1mchA1 GLN 112 HG2 -0.13 -0.04 -0.09 -0.04 2.40 2.11 1mchA1 GLN 112 HG3 -0.08 -0.01 -0.16 -0.04 2.39 2.11 1mchA1 GLN 112 HE21 -0.41 0.08 0.02 -0.04 6.97 6.61 1mchA1 GLN 112 HE22 -0.36 0.01 -0.02 -0.04 7.69 7.28 1mchA1 PRO 113 HA 0.06 0.06 0.29 -0.51 4.44 4.34 1mchA1 PRO 113 HB2 0.01 0.05 -0.05 -0.04 2.28 2.24 1mchA1 PRO 113 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 1mchA1 PRO 113 HG2 -0.02 0.04 0.06 -0.04 2.03 2.06 1mchA1 PRO 113 HG3 -0.00 0.06 0.04 -0.04 2.03 2.08 1mchA1 PRO 113 HD2 -0.08 0.10 0.15 -0.04 3.68 3.81 1mchA1 PRO 113 HD3 -0.05 0.19 0.27 -0.04 3.65 4.01 1mchA1 LYS 114 H 0.10 0.13 0.14 -0.55 8.42 8.24 1mchA1 LYS 114 HA 0.34 0.10 0.64 -0.75 4.32 4.64 1mchA1 LYS 114 HB2 0.12 -0.07 0.11 -0.04 1.87 2.00 1mchA1 LYS 114 HB3 0.19 0.12 -0.02 -0.04 1.79 2.04 1mchA1 LYS 114 HG2 0.20 0.04 -0.17 -0.04 1.46 1.49 1mchA1 LYS 114 HG3 0.21 -0.01 -0.20 -0.04 1.46 1.42 1mchA1 LYS 114 HD2 0.08 -0.02 -0.01 -0.04 1.69 1.71 1mchA1 LYS 114 HD3 0.06 0.01 -0.01 -0.04 1.68 1.70 1mchA1 LYS 114 HE2 0.12 0.03 -0.05 -0.04 2.99 3.05 1mchA1 LYS 114 HE3 0.07 -0.02 -0.03 -0.04 2.99 2.97 1mchA1 ALA 115 H 0.28 0.21 0.35 -0.55 8.40 8.69 1mchA1 ALA 115 HA 0.10 0.11 0.91 -0.75 4.34 4.70 1mchA1 ALA 115 HB3 0.11 -0.02 0.16 -0.04 1.41 1.62 1mchA1 ASN 116 H 0.08 0.16 0.14 -0.55 8.53 8.35 1mchA1 ASN 116 HA -0.01 0.14 0.68 -0.75 4.76 4.82 1mchA1 ASN 116 HB2 0.08 -0.05 0.08 -0.04 2.88 2.96 1mchA1 ASN 116 HB3 0.04 0.03 -0.05 -0.04 2.79 2.76 1mchA1 ASN 116 HD21 0.07 0.04 -0.02 -0.04 7.03 7.09 1mchA1 ASN 116 HD22 0.03 0.02 -0.05 -0.04 7.74 7.70 1mchA1 PRO 117 HA -0.01 0.21 -0.16 -0.51 4.44 3.97 1mchA1 PRO 117 HB2 -0.15 -0.05 -0.19 -0.04 2.28 1.85 1mchA1 PRO 117 HB3 -0.22 0.05 -0.13 -0.04 2.02 1.68 1mchA1 PRO 117 HG2 -0.31 -0.03 -0.06 -0.04 2.03 1.58 1mchA1 PRO 117 HG3 -0.66 0.09 -0.04 -0.04 2.03 1.38 1mchA1 PRO 117 HD2 -0.07 0.10 0.08 -0.04 3.68 3.74 1mchA1 PRO 117 HD3 -0.15 0.12 0.22 -0.04 3.65 3.80 1mchA1 THR 118 H 0.03 0.38 0.05 -0.55 8.28 8.19 1mchA1 THR 118 HA -0.02 0.18 0.80 -0.75 4.39 4.60 1mchA1 THR 118 HB 0.01 -0.01 -0.04 -0.04 4.32 4.24 1mchA1 THR 118 HG23 0.00 0.02 0.04 -0.04 1.22 1.24 1mchA1 VAL 119 H -0.04 0.25 -0.04 -0.55 8.24 7.86 1mchA1 VAL 119 HA -0.05 0.33 0.79 -0.75 4.13 4.44 1mchA1 VAL 119 HB -0.08 -0.02 0.07 -0.04 2.12 2.05 1mchA1 VAL 119 HG13 -0.13 0.00 -0.17 -0.04 0.97 0.63 1mchA1 VAL 119 HG23 -0.10 0.02 -0.15 -0.04 0.95 0.68 1mchA1 THR 120 H -0.01 0.73 0.17 -0.55 8.28 8.62 1mchA1 THR 120 HA -0.19 0.10 0.71 -0.75 4.39 4.26 1mchA1 THR 120 HB -0.19 -0.01 0.01 -0.04 4.32 4.10 1mchA1 THR 120 HG23 -0.07 0.01 -0.05 -0.04 1.22 1.07 1mchA1 LEU 121 H -0.27 0.24 0.10 -0.55 8.37 7.90 1mchA1 LEU 121 HA 0.01 0.27 0.94 -0.75 4.35 4.82 1mchA1 LEU 121 HB2 -0.13 -0.06 -0.08 -0.04 1.64 1.32 1mchA1 LEU 121 HB3 -0.09 0.03 -0.04 -0.04 1.64 1.51 1mchA1 LEU 121 HG -0.23 -0.06 -0.06 -0.04 1.64 1.25 1mchA1 LEU 121 HD13 -0.02 -0.01 -0.30 -0.04 0.93 0.55 1mchA1 LEU 121 HD23 0.19 0.03 -0.18 -0.04 0.89 0.89 1mchA1 PHE 122 H 0.30 0.46 0.24 -0.55 8.34 8.78 1mchA1 PHE 122 HA 0.04 0.18 0.84 -0.75 4.62 4.93 1mchA1 PHE 122 HB2 0.02 -0.15 0.11 -0.04 3.15 3.10 1mchA1 PHE 122 HB3 -0.01 0.13 0.09 -0.04 3.06 3.24 1mchA1 PHE 122 HD2 0.03 0.14 -0.02 -0.04 7.28 7.39 1mchA1 PHE 122 HE2 0.02 0.01 -0.09 -0.04 7.38 7.27 1mchA1 PHE 122 HZ 0.01 -0.01 -0.08 -0.04 7.32 7.21 1mchA1 PRO 123 HA -0.12 0.13 0.64 -0.51 4.44 4.57 1mchA1 PRO 123 HB2 -0.01 0.06 -0.06 -0.04 2.28 2.23 1mchA1 PRO 123 HB3 0.08 0.07 0.13 -0.04 2.02 2.26 1mchA1 PRO 123 HG2 0.09 -0.00 0.06 -0.04 2.03 2.13 1mchA1 PRO 123 HG3 0.12 0.07 0.07 -0.04 2.03 2.25 1mchA1 PRO 123 HD2 0.18 0.05 0.19 -0.04 3.68 4.06 1mchA1 PRO 123 HD3 0.06 0.18 0.24 -0.04 3.65 4.10 1mchA1 PRO 124 HA -0.22 0.13 0.76 -0.51 4.44 4.59 1mchA1 PRO 124 HB2 -0.42 0.04 0.07 -0.04 2.28 1.93 1mchA1 PRO 124 HB3 -0.43 -0.18 0.19 -0.04 2.02 1.56 1mchA1 PRO 124 HG2 -1.29 0.04 0.09 -0.04 2.03 0.83 1mchA1 PRO 124 HG3 -1.59 -0.01 0.01 -0.04 2.03 0.40 1mchA1 PRO 124 HD2 -1.32 0.12 0.19 -0.04 3.68 2.64 1mchA1 PRO 124 HD3 -0.91 0.17 -0.01 -0.04 3.65 2.86 1mchA1 SER 125 H -0.13 0.11 0.14 -0.55 8.46 8.03 1mchA1 SER 125 HA -0.06 0.21 0.51 -0.75 4.49 4.40 1mchA1 SER 125 HB2 -0.05 0.02 -0.05 -0.04 3.95 3.83 1mchA1 SER 125 HB3 -0.05 0.14 0.04 -0.04 3.93 4.01 1mchA1 SER 126 H -0.03 0.27 0.08 -0.55 8.46 8.23 1mchA1 SER 126 HA -0.02 0.06 0.70 -0.75 4.49 4.48 1mchA1 SER 126 HB2 -0.00 0.01 0.20 -0.04 3.95 4.12 1mchA1 SER 126 HB3 -0.00 0.05 0.23 -0.04 3.93 4.17 1mchA1 GLU 127 H -0.05 0.02 -0.33 -0.55 8.60 7.70 1mchA1 GLU 127 HA -0.03 0.18 0.37 -0.75 4.29 4.06 1mchA1 GLU 127 HB2 -0.05 -0.12 -0.03 -0.04 2.09 1.85 1mchA1 GLU 127 HB3 -0.04 0.06 0.01 -0.04 1.99 1.98 1mchA1 GLU 127 HG2 -0.03 0.03 0.04 -0.04 2.34 2.34 1mchA1 GLU 127 HG3 -0.03 0.23 -0.05 -0.04 2.34 2.46 1mchA1 GLU 128 H -0.06 0.12 -0.02 -0.55 8.60 8.09 1mchA1 GLU 128 HA -0.06 0.15 0.25 -0.75 4.29 3.87 1mchA1 GLU 128 HB2 -0.10 -0.12 0.18 -0.04 2.09 2.01 1mchA1 GLU 128 HB3 -0.13 0.15 -0.03 -0.04 1.99 1.94 1mchA1 GLU 128 HG2 -0.09 0.05 -0.07 -0.04 2.34 2.19 1mchA1 GLU 128 HG3 -0.10 0.00 -0.02 -0.04 2.34 2.19 1mchA1 LEU 129 H -0.06 0.31 0.21 -0.55 8.37 8.28 1mchA1 LEU 129 HA -0.05 0.18 0.60 -0.75 4.35 4.33 1mchA1 LEU 129 HB2 -0.02 -0.01 0.10 -0.04 1.64 1.66 1mchA1 LEU 129 HB3 0.00 0.03 0.10 -0.04 1.64 1.73 1mchA1 LEU 129 HG -0.15 -0.02 0.00 -0.04 1.64 1.42 1mchA1 LEU 129 HD13 -0.06 0.03 -0.14 -0.04 0.93 0.72 1mchA1 LEU 129 HD23 -0.20 0.02 0.05 -0.04 0.89 0.73 1mchA1 GLN 130 H -0.03 -0.04 -0.42 -0.55 8.47 7.44 1mchA1 GLN 130 HA -0.00 0.13 0.49 -0.75 4.36 4.23 1mchA1 GLN 130 HB2 -0.02 0.18 -0.17 -0.04 2.15 2.10 1mchA1 GLN 130 HB3 -0.01 0.03 0.00 -0.04 2.02 2.01 1mchA1 GLN 130 HG2 -0.01 -0.06 -0.11 -0.04 2.40 2.19 1mchA1 GLN 130 HG3 -0.01 -0.06 -0.34 -0.04 2.39 1.94 1mchA1 GLN 130 HE21 -0.00 -0.00 -0.02 -0.04 6.97 6.90 1mchA1 GLN 130 HE22 -0.01 0.02 -0.06 -0.04 7.69 7.60 1mchA1 ALA 131 H -0.03 0.02 -0.60 -0.55 8.40 7.24 1mchA1 ALA 131 HA -0.02 0.11 0.70 -0.75 4.34 4.38 1mchA1 ALA 131 HB3 -0.03 0.03 0.05 -0.04 1.41 1.41 1mchA1 ASN 132 H -0.01 0.06 -0.68 -0.55 8.53 7.34 1mchA1 ASN 132 HA -0.00 -0.00 0.40 -0.75 4.76 4.41 1mchA1 ASN 132 HB2 0.00 0.01 -0.20 -0.04 2.88 2.64 1mchA1 ASN 132 HB3 -0.00 0.03 0.22 -0.04 2.79 3.00 1mchA1 ASN 132 HD21 0.02 -0.08 -0.01 -0.04 7.03 6.93 1mchA1 ASN 132 HD22 0.01 0.01 0.02 -0.04 7.74 7.75 1mchA1 LYS 133 H -0.03 0.40 0.25 -0.55 8.42 8.47 1mchA1 LYS 133 HA -0.03 0.04 0.34 -0.75 4.32 3.92 1mchA1 LYS 133 HB2 -0.05 -0.04 0.15 -0.04 1.87 1.88 1mchA1 LYS 133 HB3 -0.03 0.20 0.31 -0.04 1.79 2.22 1mchA1 LYS 133 HG2 -0.05 0.10 -0.20 -0.04 1.46 1.26 1mchA1 LYS 133 HG3 -0.07 -0.13 -0.13 -0.04 1.46 1.09 1mchA1 LYS 133 HD2 -0.04 0.06 -0.03 -0.04 1.69 1.64 1mchA1 LYS 133 HD3 -0.04 0.06 -0.13 -0.04 1.68 1.53 1mchA1 LYS 133 HE2 -0.05 -0.00 -0.05 -0.04 2.99 2.85 1mchA1 LYS 133 HE3 -0.07 -0.08 -0.07 -0.04 2.99 2.73 1mchA1 ALA 134 H -0.07 0.70 0.21 -0.55 8.40 8.69 1mchA1 ALA 134 HA -0.21 0.03 0.45 -0.75 4.34 3.85 1mchA1 ALA 134 HB3 -0.19 -0.00 -0.16 -0.04 1.41 1.01 1mchA1 THR 135 H -0.22 0.27 0.17 -0.55 8.28 7.94 1mchA1 THR 135 HA -0.13 0.28 0.74 -0.75 4.39 4.53 1mchA1 THR 135 HB -0.12 -0.02 -0.11 -0.04 4.32 4.03 1mchA1 THR 135 HG23 -0.02 -0.02 -0.18 -0.04 1.22 0.97 1mchA1 LEU 136 H -0.10 0.43 0.16 -0.55 8.37 8.31 1mchA1 LEU 136 HA 0.05 0.13 0.75 -0.75 4.35 4.53 1mchA1 LEU 136 HB2 0.31 0.12 -0.04 -0.04 1.64 1.99 1mchA1 LEU 136 HB3 -0.02 0.09 -0.12 -0.04 1.64 1.55 1mchA1 LEU 136 HG -0.06 -0.07 -0.02 -0.04 1.64 1.45 1mchA1 LEU 136 HD13 0.27 0.01 -0.11 -0.04 0.93 1.05 1mchA1 LEU 136 HD23 -0.27 0.00 -0.17 -0.04 0.89 0.41 1mchA1 VAL 137 H 0.19 0.21 0.10 -0.55 8.24 8.19 1mchA1 VAL 137 HA 0.31 0.21 0.78 -0.75 4.13 4.68 1mchA1 VAL 137 HB 0.06 -0.00 0.10 -0.04 2.12 2.24 1mchA1 VAL 137 HG13 0.09 -0.01 -0.16 -0.04 0.97 0.86 1mchA1 VAL 137 HG23 -0.02 -0.00 -0.10 -0.04 0.95 0.79 1mchA1 CYS 138 H 0.40 0.74 0.32 -0.55 8.50 9.41 1mchA1 CYS 138 HA 0.08 0.21 0.79 -0.75 4.58 4.90 1mchA1 CYS 138 HB2 -0.43 -0.02 0.03 -0.04 2.97 2.51 1mchA1 CYS 138 HB3 -0.11 -0.05 0.10 -0.04 2.97 2.86 1mchA1 LEU 139 H 0.20 0.72 0.18 -0.55 8.37 8.92 1mchA1 LEU 139 HA 0.12 0.09 0.83 -0.75 4.35 4.64 1mchA1 LEU 139 HB2 0.32 -0.04 0.08 -0.04 1.64 1.97 1mchA1 LEU 139 HB3 0.20 -0.06 0.14 -0.04 1.64 1.88 1mchA1 LEU 139 HG 0.11 -0.06 -0.01 -0.04 1.64 1.64 1mchA1 LEU 139 HD13 0.16 -0.02 -0.06 -0.04 0.93 0.97 1mchA1 LEU 139 HD23 0.10 -0.00 -0.06 -0.04 0.89 0.89 1mchA1 ILE 140 H 0.10 0.70 0.30 -0.55 8.25 8.80 1mchA1 ILE 140 HA -0.01 0.16 0.89 -0.75 4.18 4.46 1mchA1 ILE 140 HB -0.01 0.07 -0.01 -0.04 1.89 1.90 1mchA1 ILE 140 HG12 -0.14 -0.09 -0.23 -0.04 1.49 0.99 1mchA1 ILE 140 HG13 -0.09 0.04 -0.43 -0.04 1.21 0.69 1mchA1 ILE 140 HG23 -0.44 -0.03 -0.22 -0.04 0.93 0.20 1mchA1 ILE 140 HD13 0.00 -0.04 -0.31 -0.04 0.88 0.49 1mchA1 SER 141 H 0.07 0.64 0.21 -0.55 8.46 8.84 1mchA1 SER 141 HA 0.18 0.20 0.73 -0.75 4.49 4.84 1mchA1 SER 141 HB2 0.07 0.14 0.09 -0.04 3.95 4.22 1mchA1 SER 141 HB3 0.08 -0.02 -0.07 -0.04 3.93 3.87 1mchA1 ASP 142 H 0.11 0.14 0.22 -0.55 8.40 8.32 1mchA1 ASP 142 HA 0.04 0.02 0.32 -0.75 4.63 4.25 1mchA1 ASP 142 HB2 0.04 0.02 0.16 -0.04 2.71 2.88 1mchA1 ASP 142 HB3 0.03 -0.04 0.08 -0.04 2.70 2.73 1mchA1 PHE 143 H 0.13 0.28 -0.14 -0.55 8.34 8.06 1mchA1 PHE 143 HA -0.01 0.12 0.51 -0.75 4.62 4.49 1mchA1 PHE 143 HB2 -0.48 0.21 -0.08 -0.04 3.15 2.77 1mchA1 PHE 143 HB3 -0.15 0.06 -0.24 -0.04 3.06 2.68 1mchA1 PHE 143 HD2 -0.04 0.17 -0.39 -0.04 7.28 6.98 1mchA1 PHE 143 HE2 -0.01 -0.01 -0.25 -0.04 7.38 7.07 1mchA1 PHE 143 HZ -0.02 -0.07 -0.21 -0.04 7.32 6.97 1mchA1 TYR 144 H 0.27 0.44 0.41 -0.55 8.29 8.86 1mchA1 TYR 144 HA 0.19 -0.03 0.51 -0.75 4.56 4.47 1mchA1 TYR 144 HB2 0.08 -0.04 -0.08 -0.04 3.06 2.98 1mchA1 TYR 144 HB3 0.11 0.02 0.23 -0.04 2.98 3.29 1mchA1 TYR 144 HD2 0.13 0.01 -0.03 -0.04 7.15 7.22 1mchA1 TYR 144 HE2 0.10 0.01 0.02 -0.04 6.85 6.94 1mchA1 PRO 145 HA -0.83 0.06 0.38 -0.51 4.44 3.54 1mchA1 PRO 145 HB2 -0.17 0.03 -0.05 -0.04 2.28 2.05 1mchA1 PRO 145 HB3 -0.37 -0.00 0.07 -0.04 2.02 1.67 1mchA1 PRO 145 HG2 -0.13 0.03 0.04 -0.04 2.03 1.93 1mchA1 PRO 145 HG3 -0.47 0.05 0.03 -0.04 2.03 1.61 1mchA1 PRO 145 HD2 -0.01 0.10 0.37 -0.04 3.68 4.09 1mchA1 PRO 145 HD3 0.08 0.12 -0.41 -0.04 3.65 3.40 1mchA1 GLY 146 H -0.59 0.15 0.03 -0.55 8.43 7.48 1mchA1 GLY 146 HA2 -0.72 0.11 0.26 -0.51 4.01 3.14 1mchA1 GLY 146 HA3 -1.41 -0.01 0.32 -0.51 4.01 2.39 1mchA1 ALA 147 H 0.25 0.83 0.09 -0.55 8.40 9.03 1mchA1 ALA 147 HA 0.02 0.07 0.54 -0.75 4.34 4.22 1mchA1 ALA 147 HB3 -0.04 0.01 -0.02 -0.04 1.41 1.31 1mchA1 VAL 148 H 0.03 0.42 0.17 -0.55 8.24 8.31 1mchA1 VAL 148 HA -0.04 0.24 0.32 -0.75 4.13 3.90 1mchA1 VAL 148 HB -0.27 -0.06 -0.15 -0.04 2.12 1.60 1mchA1 VAL 148 HG13 -0.16 -0.02 -0.26 -0.04 0.97 0.48 1mchA1 VAL 148 HG23 -0.44 0.04 -0.08 -0.04 0.95 0.43 1mchA1 THR 149 H -0.05 0.49 0.19 -0.55 8.28 8.37 1mchA1 THR 149 HA -0.01 0.18 0.70 -0.75 4.39 4.49 1mchA1 THR 149 HB -0.01 0.04 0.03 -0.04 4.32 4.33 1mchA1 THR 149 HG23 -0.00 0.02 0.09 -0.04 1.22 1.29 1mchA1 VAL 150 H -0.01 0.19 0.02 -0.55 8.24 7.89 1mchA1 VAL 150 HA -0.08 0.12 0.61 -0.75 4.13 4.02 1mchA1 VAL 150 HB 0.04 -0.01 0.02 -0.04 2.12 2.13 1mchA1 VAL 150 HG13 -0.08 -0.01 -0.18 -0.04 0.97 0.67 1mchA1 VAL 150 HG23 -0.04 0.02 -0.17 -0.04 0.95 0.71 1mchA1 ALA 151 H -0.10 0.58 0.34 -0.55 8.40 8.68 1mchA1 ALA 151 HA 0.13 0.05 0.58 -0.75 4.34 4.35 1mchA1 ALA 151 HB3 0.03 0.03 0.01 -0.04 1.41 1.44 1mchA1 TRP 152 H 0.32 0.27 0.23 -0.55 7.97 8.25 1mchA1 TRP 152 HA 0.05 0.22 1.06 -0.75 4.62 5.20 1mchA1 TRP 152 HB2 0.05 0.04 0.05 -0.04 3.23 3.33 1mchA1 TRP 152 HB3 0.10 0.06 0.04 -0.04 3.23 3.40 1mchA1 TRP 152 HD1 0.01 -0.03 -0.22 -0.04 7.22 6.94 1mchA1 TRP 152 HE1 0.01 -0.06 -0.30 -0.04 10.20 9.81 1mchA1 TRP 152 HE3 0.15 0.11 -0.15 -0.04 7.59 7.66 1mchA1 TRP 152 HZ2 0.06 0.17 -0.16 -0.04 7.44 7.47 1mchA1 TRP 152 HZ3 0.08 0.04 -0.25 -0.04 7.13 6.97 1mchA1 TRP 152 HH2 0.06 -0.00 -0.42 -0.04 7.19 6.79 1mchA1 LYS 153 H 0.37 0.68 0.26 -0.55 8.42 9.17 1mchA1 LYS 153 HA 0.16 0.04 0.41 -0.75 4.32 4.18 1mchA1 LYS 153 HB2 0.05 -0.08 -0.39 -0.04 1.87 1.40 1mchA1 LYS 153 HB3 0.07 0.06 -0.26 -0.04 1.79 1.62 1mchA1 LYS 153 HG2 0.08 -0.01 -0.23 -0.04 1.46 1.26 1mchA1 LYS 153 HG3 0.04 0.04 -0.30 -0.04 1.46 1.20 1mchA1 LYS 153 HD2 0.08 0.06 -0.70 -0.04 1.69 1.10 1mchA1 LYS 153 HD3 0.03 0.00 -0.34 -0.04 1.68 1.33 1mchA1 LYS 153 HE2 0.02 0.04 -0.18 -0.04 2.99 2.82 1mchA1 LYS 153 HE3 0.04 0.02 -0.19 -0.04 2.99 2.82 1mchA1 ALA 154 H 0.02 0.40 -0.06 -0.55 8.40 8.22 1mchA1 ALA 154 HA -0.66 0.19 0.87 -0.75 4.34 3.98 1mchA1 ALA 154 HB3 -0.15 0.06 0.12 -0.04 1.41 1.40 1mchA1 ASP 155 H -0.21 0.69 0.16 -0.55 8.40 8.49 1mchA1 ASP 155 HA -0.05 -0.05 0.40 -0.75 4.63 4.18 1mchA1 ASP 155 HB2 -0.02 0.04 -0.22 -0.04 2.71 2.47 1mchA1 ASP 155 HB3 -0.04 0.05 0.05 -0.04 2.70 2.72 1mchA1 GLY 156 H -0.02 0.51 -0.26 -0.55 8.43 8.12 1mchA1 GLY 156 HA2 0.00 -0.02 0.10 -0.51 4.01 3.58 1mchA1 GLY 156 HA3 -0.01 0.12 0.56 -0.51 4.01 4.17 1mchA1 SER 157 H 0.00 0.45 0.26 -0.55 8.46 8.63 1mchA1 SER 157 HA 0.02 0.21 0.92 -0.75 4.49 4.88 1mchA1 SER 157 HB2 0.01 0.02 0.12 -0.04 3.95 4.06 1mchA1 SER 157 HB3 0.01 0.03 0.05 -0.04 3.93 3.98 1mchA1 PRO 158 HA 0.08 0.04 0.19 -0.51 4.44 4.24 1mchA1 PRO 158 HB2 0.04 -0.01 0.03 -0.04 2.28 2.31 1mchA1 PRO 158 HB3 0.07 0.08 0.07 -0.04 2.02 2.19 1mchA1 PRO 158 HG2 0.03 0.03 0.07 -0.04 2.03 2.12 1mchA1 PRO 158 HG3 0.04 0.05 0.06 -0.04 2.03 2.14 1mchA1 PRO 158 HD2 0.02 0.11 0.14 -0.04 3.68 3.91 1mchA1 PRO 158 HD3 0.02 0.20 0.29 -0.04 3.65 4.13 1mchA1 VAL 159 H 0.14 0.61 0.09 -0.55 8.24 8.53 1mchA1 VAL 159 HA 0.06 0.20 0.80 -0.75 4.13 4.43 1mchA1 VAL 159 HB 0.10 -0.09 -0.06 -0.04 2.12 2.03 1mchA1 VAL 159 HG13 0.01 0.02 -0.09 -0.04 0.97 0.87 1mchA1 VAL 159 HG23 0.22 -0.00 -0.30 -0.04 0.95 0.83 1mchA1 LYS 160 H 0.03 0.36 -0.12 -0.55 8.42 8.14 1mchA1 LYS 160 HA 0.02 0.05 0.66 -0.75 4.32 4.29 1mchA1 LYS 160 HB2 0.04 0.01 -0.09 -0.04 1.87 1.79 1mchA1 LYS 160 HB3 0.02 0.03 0.19 -0.04 1.79 1.99 1mchA1 LYS 160 HG2 0.01 0.00 0.01 -0.04 1.46 1.44 1mchA1 LYS 160 HG3 0.02 0.00 0.09 -0.04 1.46 1.54 1mchA1 LYS 160 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 1mchA1 LYS 160 HD3 0.02 -0.00 0.02 -0.04 1.68 1.67 1mchA1 LYS 160 HE2 0.03 0.02 0.03 -0.04 2.99 3.03 1mchA1 LYS 160 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 1mchA1 ALA 161 H -0.05 0.02 -0.02 -0.55 8.40 7.81 1mchA1 ALA 161 HA -0.06 0.02 0.38 -0.75 4.34 3.94 1mchA1 ALA 161 HB3 -0.02 0.04 0.23 -0.04 1.41 1.61 1mchA1 GLY 162 H -0.11 0.25 0.04 -0.55 8.43 8.07 1mchA1 GLY 162 HA2 -0.13 0.13 0.46 -0.51 4.01 3.95 1mchA1 GLY 162 HA3 -0.17 0.17 0.49 -0.51 4.01 3.99 1mchA1 VAL 163 H -0.18 -0.11 -0.08 -0.55 8.24 7.32 1mchA1 VAL 163 HA -0.41 0.37 0.42 -0.75 4.13 3.75 1mchA1 VAL 163 HB -0.09 0.03 -0.05 -0.04 2.12 1.97 1mchA1 VAL 163 HG13 -0.29 0.02 -0.18 -0.04 0.97 0.49 1mchA1 VAL 163 HG23 -0.01 -0.04 -0.02 -0.04 0.95 0.85 1mchA1 GLU 164 H -0.29 0.39 0.20 -0.55 8.60 8.35 1mchA1 GLU 164 HA -0.13 0.07 0.57 -0.75 4.29 4.05 1mchA1 GLU 164 HB2 -0.81 0.05 -0.01 -0.04 2.09 1.28 1mchA1 GLU 164 HB3 -0.34 -0.05 0.12 -0.04 1.99 1.68 1mchA1 GLU 164 HG2 -0.09 -0.02 0.02 -0.04 2.34 2.21 1mchA1 GLU 164 HG3 -0.13 0.06 0.21 -0.04 2.34 2.44 1mchA1 THR 165 H 0.00 0.20 0.10 -0.55 8.28 8.04 1mchA1 THR 165 HA 0.10 0.11 1.07 -0.75 4.39 4.92 1mchA1 THR 165 HB 0.13 -0.10 0.05 -0.04 4.32 4.36 1mchA1 THR 165 HG23 0.05 -0.01 0.09 -0.04 1.22 1.31 1mchA1 THR 166 H 0.10 0.25 0.22 -0.55 8.28 8.30 1mchA1 THR 166 HA 0.07 0.00 0.46 -0.75 4.39 4.17 1mchA1 THR 166 HB 0.10 -0.07 0.06 -0.04 4.32 4.36 1mchA1 THR 166 HG23 0.07 -0.00 0.07 -0.04 1.22 1.32 1mchA1 LYS 167 H 0.06 0.04 0.18 -0.55 8.42 8.15 1mchA1 LYS 167 HA 0.06 0.17 0.60 -0.75 4.32 4.40 1mchA1 LYS 167 HB2 0.05 -0.08 0.15 -0.04 1.87 1.95 1mchA1 LYS 167 HB3 0.05 0.14 0.11 -0.04 1.79 2.06 1mchA1 LYS 167 HG2 0.04 0.04 0.11 -0.04 1.46 1.60 1mchA1 LYS 167 HG3 0.04 -0.00 0.05 -0.04 1.46 1.50 1mchA1 LYS 167 HD2 0.03 -0.01 0.05 -0.04 1.69 1.72 1mchA1 LYS 167 HD3 0.03 -0.04 0.05 -0.04 1.68 1.69 1mchA1 LYS 167 HE2 0.04 0.08 0.07 -0.04 2.99 3.14 1mchA1 LYS 167 HE3 0.03 -0.02 0.05 -0.04 2.99 3.01 1mchA1 PRO 168 HA 0.14 -0.06 0.70 -0.51 4.44 4.71 1mchA1 PRO 168 HB2 -0.04 0.05 0.11 -0.04 2.28 2.36 1mchA1 PRO 168 HB3 -0.23 -0.05 0.04 -0.04 2.02 1.74 1mchA1 PRO 168 HG2 0.00 0.19 -0.09 -0.04 2.03 2.10 1mchA1 PRO 168 HG3 0.16 0.03 -0.10 -0.04 2.03 2.07 1mchA1 PRO 168 HD2 0.03 0.11 0.23 -0.04 3.68 4.01 1mchA1 PRO 168 HD3 0.07 0.20 0.16 -0.04 3.65 4.03 1mchA1 SER 169 H 0.20 0.06 0.28 -0.55 8.46 8.45 1mchA1 SER 169 HA 0.14 0.10 0.60 -0.75 4.49 4.58 1mchA1 SER 169 HB2 0.04 0.06 0.05 -0.04 3.95 4.06 1mchA1 SER 169 HB3 0.07 0.14 -0.03 -0.04 3.93 4.07 1mchA1 LYS 170 H -0.04 0.16 0.19 -0.55 8.42 8.18 1mchA1 LYS 170 HA -0.37 0.40 0.45 -0.75 4.32 4.05 1mchA1 LYS 170 HB2 -0.15 -0.01 0.14 -0.04 1.87 1.81 1mchA1 LYS 170 HB3 -0.25 -0.13 0.06 -0.04 1.79 1.42 1mchA1 LYS 170 HG2 -0.15 -0.08 0.10 -0.04 1.46 1.28 1mchA1 LYS 170 HG3 -0.15 0.04 0.07 -0.04 1.46 1.38 1mchA1 LYS 170 HD2 -0.39 0.00 -0.01 -0.04 1.69 1.26 1mchA1 LYS 170 HD3 -0.94 -0.02 -0.10 -0.04 1.68 0.58 1mchA1 LYS 170 HE2 -0.04 -0.05 0.01 -0.04 2.99 2.87 1mchA1 LYS 170 HE3 -0.10 0.03 0.04 -0.04 2.99 2.92 1mchA1 GLN 171 H -0.19 0.51 0.18 -0.55 8.47 8.43 1mchA1 GLN 171 HA -0.05 0.20 0.35 -0.75 4.36 4.10 1mchA1 GLN 171 HB2 -0.09 -0.16 -0.05 -0.04 2.15 1.80 1mchA1 GLN 171 HB3 -0.04 0.06 -0.02 -0.04 2.02 1.97 1mchA1 GLN 171 HG2 -0.04 0.04 -0.28 -0.04 2.40 2.08 1mchA1 GLN 171 HG3 -0.05 -0.01 -0.33 -0.04 2.39 1.96 1mchA1 GLN 171 HE21 0.03 0.04 0.01 -0.04 6.97 7.00 1mchA1 GLN 171 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 1mchA1 SER 172 H -0.14 0.10 -0.14 -0.55 8.46 7.73 1mchA1 SER 172 HA -0.13 0.08 0.32 -0.75 4.49 4.00 1mchA1 SER 172 HB2 -0.05 0.00 -0.06 -0.04 3.95 3.80 1mchA1 SER 172 HB3 -0.04 0.28 0.32 -0.04 3.93 4.45 1mchA1 ASN 173 H -0.08 0.01 -0.54 -0.55 8.53 7.37 1mchA1 ASN 173 HA -0.05 0.23 0.43 -0.75 4.76 4.61 1mchA1 ASN 173 HB2 -0.04 0.08 0.11 -0.04 2.88 2.99 1mchA1 ASN 173 HB3 -0.04 0.07 0.01 -0.04 2.79 2.79 1mchA1 ASN 173 HD21 -0.03 0.06 -0.06 -0.04 7.03 6.96 1mchA1 ASN 173 HD22 -0.03 0.06 -0.00 -0.04 7.74 7.72 1mchA1 ASN 174 H -0.14 -0.13 -0.01 -0.55 8.53 7.71 1mchA1 ASN 174 HA -0.23 -0.07 0.32 -0.75 4.76 4.02 1mchA1 ASN 174 HB2 -0.12 -0.01 -0.44 -0.04 2.88 2.27 1mchA1 ASN 174 HB3 -0.15 0.11 0.10 -0.04 2.79 2.81 1mchA1 ASN 174 HD21 -0.28 0.10 0.12 -0.04 7.03 6.93 1mchA1 ASN 174 HD22 -0.16 -0.02 0.15 -0.04 7.74 7.66 1mchA1 LYS 175 H -0.14 -0.03 -0.64 -0.55 8.42 7.06 1mchA1 LYS 175 HA -0.12 0.23 0.65 -0.75 4.32 4.32 1mchA1 LYS 175 HB2 -0.05 -0.09 -0.12 -0.04 1.87 1.57 1mchA1 LYS 175 HB3 0.03 0.07 -0.22 -0.04 1.79 1.62 1mchA1 LYS 175 HG2 -0.09 0.05 -0.15 -0.04 1.46 1.23 1mchA1 LYS 175 HG3 -0.07 0.03 -0.16 -0.04 1.46 1.21 1mchA1 LYS 175 HD2 0.02 0.08 -0.12 -0.04 1.69 1.63 1mchA1 LYS 175 HD3 0.10 -0.04 -0.25 -0.04 1.68 1.45 1mchA1 LYS 175 HE2 -0.06 -0.02 -0.09 -0.04 2.99 2.78 1mchA1 LYS 175 HE3 0.01 0.00 -0.10 -0.04 2.99 2.86 1mchA1 TYR 176 H -0.10 0.49 0.10 -0.55 8.29 8.23 1mchA1 TYR 176 HA -0.19 0.23 0.96 -0.75 4.56 4.81 1mchA1 TYR 176 HB2 -1.50 0.18 -0.03 -0.04 3.06 1.67 1mchA1 TYR 176 HB3 -0.54 -0.18 0.05 -0.04 2.98 2.28 1mchA1 TYR 176 HD2 -0.18 0.08 -0.11 -0.04 7.15 6.91 1mchA1 TYR 176 HE2 -0.04 0.02 -0.04 -0.04 6.85 6.75 1mchA1 ALA 177 H 0.07 0.20 0.31 -0.55 8.40 8.44 1mchA1 ALA 177 HA 0.15 0.18 1.12 -0.75 4.34 5.04 1mchA1 ALA 177 HB3 0.05 -0.00 -0.02 -0.04 1.41 1.39 1mchA1 ALA 178 H 0.23 -0.12 0.17 -0.55 8.40 8.14 1mchA1 ALA 178 HA 0.14 -0.04 0.31 -0.75 4.34 3.99 1mchA1 ALA 178 HB3 0.25 0.03 -0.09 -0.04 1.41 1.55 1mchA1 SER 179 H 0.12 0.09 0.16 -0.55 8.46 8.27 1mchA1 SER 179 HA 0.11 0.32 1.00 -0.75 4.49 5.16 1mchA1 SER 179 HB2 0.13 -0.03 0.17 -0.04 3.95 4.19 1mchA1 SER 179 HB3 0.10 0.03 -0.07 -0.04 3.93 3.95 1mchA1 SER 180 H 0.20 0.35 0.26 -0.55 8.46 8.72 1mchA1 SER 180 HA 0.20 0.15 0.66 -0.75 4.49 4.74 1mchA1 SER 180 HB2 0.19 0.11 -0.02 -0.04 3.95 4.18 1mchA1 SER 180 HB3 0.28 0.01 0.01 -0.04 3.93 4.19 1mchA1 TYR 181 H 0.10 0.51 0.23 -0.55 8.29 8.58 1mchA1 TYR 181 HA 0.13 0.39 1.12 -0.75 4.56 5.44 1mchA1 TYR 181 HB2 -0.03 -0.02 -0.09 -0.04 3.06 2.88 1mchA1 TYR 181 HB3 0.03 -0.04 -0.08 -0.04 2.98 2.86 1mchA1 TYR 181 HD2 -0.05 -0.02 -0.12 -0.04 7.15 6.92 1mchA1 TYR 181 HE2 -0.04 0.00 -0.02 -0.04 6.85 6.75 1mchA1 LEU 182 H -0.22 0.56 0.20 -0.55 8.37 8.36 1mchA1 LEU 182 HA -0.50 0.17 0.46 -0.75 4.35 3.72 1mchA1 LEU 182 HB2 -2.05 -0.02 -0.22 -0.04 1.64 -0.69 1mchA1 LEU 182 HB3 -1.57 0.05 0.07 -0.04 1.64 0.14 1mchA1 LEU 182 HG -1.02 -0.01 -0.16 -0.04 1.64 0.40 1mchA1 LEU 182 HD13 -0.55 0.00 -0.19 -0.04 0.93 0.15 1mchA1 LEU 182 HD23 -0.35 -0.00 -0.25 -0.04 0.89 0.24 1mchA1 SER 183 H -0.18 0.44 0.10 -0.55 8.46 8.28 1mchA1 SER 183 HA -0.07 0.11 0.92 -0.75 4.49 4.71 1mchA1 SER 183 HB2 0.03 0.06 0.05 -0.04 3.95 4.05 1mchA1 SER 183 HB3 0.22 -0.06 0.02 -0.04 3.93 4.08 1mchA1 LEU 184 H -0.11 0.61 0.32 -0.55 8.37 8.65 1mchA1 LEU 184 HA -0.04 0.12 0.76 -0.75 4.35 4.43 1mchA1 LEU 184 HB2 -0.10 -0.02 -0.17 -0.04 1.64 1.31 1mchA1 LEU 184 HB3 0.01 -0.06 -0.18 -0.04 1.64 1.37 1mchA1 LEU 184 HG -0.23 -0.04 -0.37 -0.04 1.64 0.96 1mchA1 LEU 184 HD13 -0.39 -0.00 -0.20 -0.04 0.93 0.29 1mchA1 LEU 184 HD23 -0.01 0.00 -0.17 -0.04 0.89 0.67 1mchA1 THR 185 H 0.02 0.18 0.15 -0.55 8.28 8.08 1mchA1 THR 185 HA 0.01 0.23 0.69 -0.75 4.39 4.56 1mchA1 THR 185 HB 0.02 0.07 0.05 -0.04 4.32 4.42 1mchA1 THR 185 HG23 0.01 0.04 -0.06 -0.04 1.22 1.17 1mchA1 PRO 186 HA 0.20 0.02 0.05 -0.51 4.44 4.21 1mchA1 PRO 186 HB2 0.12 0.08 0.06 -0.04 2.28 2.50 1mchA1 PRO 186 HB3 0.04 0.11 0.07 -0.04 2.02 2.19 1mchA1 PRO 186 HG2 0.05 0.06 -0.00 -0.04 2.03 2.10 1mchA1 PRO 186 HG3 0.02 0.07 0.10 -0.04 2.03 2.18 1mchA1 PRO 186 HD2 0.03 0.16 0.00 -0.04 3.68 3.83 1mchA1 PRO 186 HD3 0.00 0.11 -0.10 -0.04 3.65 3.62 1mchA1 GLU 187 H 0.09 0.12 -0.55 -0.55 8.60 7.71 1mchA1 GLU 187 HA 0.10 0.15 0.63 -0.75 4.29 4.42 1mchA1 GLU 187 HB2 0.07 -0.02 0.06 -0.04 2.09 2.15 1mchA1 GLU 187 HB3 0.07 0.05 -0.01 -0.04 1.99 2.05 1mchA1 GLU 187 HG2 0.04 0.04 -0.00 -0.04 2.34 2.38 1mchA1 GLU 187 HG3 0.05 0.04 0.01 -0.04 2.34 2.41 1mchA1 GLN 188 H 0.12 0.56 0.22 -0.55 8.47 8.83 1mchA1 GLN 188 HA 0.19 0.10 0.49 -0.75 4.36 4.39 1mchA1 GLN 188 HB2 0.09 0.10 0.23 -0.04 2.15 2.53 1mchA1 GLN 188 HB3 0.12 0.01 0.02 -0.04 2.02 2.13 1mchA1 GLN 188 HG2 0.13 0.04 0.08 -0.04 2.40 2.60 1mchA1 GLN 188 HG3 0.08 -0.03 0.07 -0.04 2.39 2.47 1mchA1 GLN 188 HE21 0.02 0.08 0.06 -0.04 6.97 7.09 1mchA1 GLN 188 HE22 0.04 -0.05 0.09 -0.04 7.69 7.73 1mchA1 TRP 189 H 0.27 0.01 -0.72 -0.55 7.97 6.99 1mchA1 TRP 189 HA 0.03 0.16 0.60 -0.75 4.62 4.67 1mchA1 TRP 189 HB2 -0.10 -0.02 -0.13 -0.04 3.23 2.95 1mchA1 TRP 189 HB3 -0.01 -0.09 -0.09 -0.04 3.23 3.00 1mchA1 TRP 189 HD1 0.03 0.07 -0.02 -0.04 7.22 7.26 1mchA1 TRP 189 HE1 0.03 -0.01 -0.04 -0.04 10.20 10.14 1mchA1 TRP 189 HE3 -0.16 -0.02 -0.10 -0.04 7.59 7.26 1mchA1 TRP 189 HZ2 0.05 0.07 -0.01 -0.04 7.44 7.51 1mchA1 TRP 189 HZ3 0.07 0.03 -0.17 -0.04 7.13 7.01 1mchA1 TRP 189 HH2 0.07 0.05 -0.21 -0.04 7.19 7.07 1mchA1 LYS 190 H 0.20 0.34 -0.09 -0.55 8.42 8.32 1mchA1 LYS 190 HA -0.38 0.07 0.33 -0.75 4.32 3.59 1mchA1 LYS 190 HB2 0.14 0.25 0.27 -0.04 1.87 2.48 1mchA1 LYS 190 HB3 0.03 0.00 0.02 -0.04 1.79 1.81 1mchA1 LYS 190 HG2 0.06 -0.01 0.07 -0.04 1.46 1.53 1mchA1 LYS 190 HG3 0.02 -0.03 0.05 -0.04 1.46 1.46 1mchA1 LYS 190 HD2 0.33 0.12 0.10 -0.04 1.69 2.21 1mchA1 LYS 190 HD3 0.15 -0.02 0.04 -0.04 1.68 1.81 1mchA1 LYS 190 HE2 0.30 -0.02 0.01 -0.04 2.99 3.23 1mchA1 LYS 190 HE3 0.51 -0.03 0.02 -0.04 2.99 3.44 1mchA1 SER 191 H 0.12 0.16 -0.44 -0.55 8.46 7.74 1mchA1 SER 191 HA -0.01 0.08 0.62 -0.75 4.49 4.42 1mchA1 SER 191 HB2 0.22 -0.00 0.03 -0.04 3.95 4.16 1mchA1 SER 191 HB3 -0.09 -0.05 -0.06 -0.04 3.93 3.69 1mchA1 HIS 192 H 0.16 0.26 -0.31 -0.55 8.41 7.98 1mchA1 HIS 192 HA -0.10 0.09 0.20 -0.75 4.63 4.07 1mchA1 HIS 192 HB2 -0.13 0.14 -0.08 -0.04 3.26 3.15 1mchA1 HIS 192 HB3 -0.20 -0.17 0.06 -0.04 3.20 2.85 1mchA1 HIS 192 HD2 -0.30 -0.10 0.01 -0.04 6.97 6.53 1mchA1 HIS 192 HE1 0.06 -0.04 0.02 -0.04 7.75 7.75 1mchA1 ARG 193 H -0.02 0.03 0.12 -0.55 8.46 8.04 1mchA1 ARG 193 HA -0.06 0.14 0.79 -0.75 4.34 4.45 1mchA1 ARG 193 HB2 -0.05 0.07 0.09 -0.04 1.90 1.96 1mchA1 ARG 193 HB3 -0.05 -0.06 0.25 -0.04 1.80 1.90 1mchA1 ARG 193 HG2 -0.03 -0.02 0.09 -0.04 1.67 1.66 1mchA1 ARG 193 HG3 -0.03 0.01 -0.01 -0.04 1.67 1.61 1mchA1 ARG 193 HD2 -0.03 -0.00 0.02 -0.04 3.22 3.17 1mchA1 ARG 193 HD3 -0.04 0.02 0.03 -0.04 3.22 3.20 1mchA1 SER 194 H -0.03 0.06 0.22 -0.55 8.46 8.16 1mchA1 SER 194 HA 0.01 0.32 0.88 -0.75 4.49 4.96 1mchA1 SER 194 HB2 0.01 0.04 -0.02 -0.04 3.95 3.94 1mchA1 SER 194 HB3 -0.01 0.01 0.08 -0.04 3.93 3.96 1mchA1 TYR 195 H 0.15 0.60 0.21 -0.55 8.29 8.71 1mchA1 TYR 195 HA 0.12 0.14 0.77 -0.75 4.56 4.85 1mchA1 TYR 195 HB2 0.14 0.05 -0.00 -0.04 3.06 3.20 1mchA1 TYR 195 HB3 0.33 -0.03 0.04 -0.04 2.98 3.28 1mchA1 TYR 195 HD2 0.04 0.07 -0.03 -0.04 7.15 7.19 1mchA1 TYR 195 HE2 -0.29 0.09 -0.00 -0.04 6.85 6.61 1mchA1 SER 196 H 0.24 0.46 0.19 -0.55 8.46 8.80 1mchA1 SER 196 HA 0.09 0.19 1.04 -0.75 4.49 5.06 1mchA1 SER 196 HB2 0.06 -0.08 -0.07 -0.04 3.95 3.81 1mchA1 SER 196 HB3 0.00 0.04 -0.13 -0.04 3.93 3.80 1mchA1 CYS 197 H -0.15 0.59 0.27 -0.55 8.50 8.66 1mchA1 CYS 197 HA -0.68 0.14 0.97 -0.75 4.58 4.26 1mchA1 CYS 197 HB2 -1.11 0.01 -0.06 -0.04 2.97 1.76 1mchA1 CYS 197 HB3 -0.42 -0.04 0.10 -0.04 2.97 2.57 1mchA1 GLN 198 H -0.25 0.74 0.33 -0.55 8.47 8.73 1mchA1 GLN 198 HA -0.11 0.11 0.82 -0.75 4.36 4.42 1mchA1 GLN 198 HB2 -0.05 -0.07 -0.13 -0.04 2.15 1.86 1mchA1 GLN 198 HB3 -0.05 0.03 0.07 -0.04 2.02 2.03 1mchA1 GLN 198 HG2 -0.05 -0.02 -0.14 -0.04 2.40 2.15 1mchA1 GLN 198 HG3 -0.02 -0.01 -0.14 -0.04 2.39 2.18 1mchA1 GLN 198 HE21 -0.01 -0.00 -0.12 -0.04 6.97 6.79 1mchA1 GLN 198 HE22 -0.01 0.01 -0.12 -0.04 7.69 7.53 1mchA1 VAL 199 H -0.11 0.73 0.26 -0.55 8.24 8.57 1mchA1 VAL 199 HA -0.10 0.20 0.86 -0.75 4.13 4.34 1mchA1 VAL 199 HB -0.14 -0.05 -0.15 -0.04 2.12 1.74 1mchA1 VAL 199 HG13 -0.19 0.06 -0.19 -0.04 0.97 0.61 1mchA1 VAL 199 HG23 -0.15 0.00 -0.19 -0.04 0.95 0.57 1mchA1 THR 200 H -0.06 0.44 0.12 -0.55 8.28 8.24 1mchA1 THR 200 HA -0.03 0.27 0.68 -0.75 4.39 4.56 1mchA1 THR 200 HB -0.04 -0.02 0.21 -0.04 4.32 4.43 1mchA1 THR 200 HG23 -0.04 -0.03 -0.22 -0.04 1.22 0.89 1mchA1 HIS 201 H 0.02 0.77 0.25 -0.55 8.41 8.90 1mchA1 HIS 201 HA -0.08 0.12 0.97 -0.75 4.63 4.88 1mchA1 HIS 201 HB2 -0.18 -0.05 -0.02 -0.04 3.26 2.97 1mchA1 HIS 201 HB3 -0.07 0.03 0.14 -0.04 3.20 3.26 1mchA1 HIS 201 HD2 0.03 -0.09 -0.06 -0.04 6.97 6.80 1mchA1 HIS 201 HE1 0.26 0.30 -0.11 -0.04 7.75 8.15 1mchA1 GLU 202 H -0.29 0.19 0.01 -0.55 8.60 7.97 1mchA1 GLU 202 HA -0.18 -0.01 0.28 -0.75 4.29 3.63 1mchA1 GLU 202 HB2 -0.63 0.04 -0.09 -0.04 2.09 1.37 1mchA1 GLU 202 HB3 -0.16 0.10 0.07 -0.04 1.99 1.95 1mchA1 GLU 202 HG2 -0.08 0.01 0.04 -0.04 2.34 2.26 1mchA1 GLU 202 HG3 -0.13 -0.04 0.02 -0.04 2.34 2.15 1mchA1 GLY 203 H -0.07 -0.00 -0.22 -0.55 8.43 7.58 1mchA1 GLY 203 HA2 -0.03 -0.04 0.20 -0.51 4.01 3.63 1mchA1 GLY 203 HA3 -0.03 0.08 0.41 -0.51 4.01 3.96 1mchA1 SER 204 H -0.03 0.08 -0.40 -0.55 8.46 7.57 1mchA1 SER 204 HA -0.01 -0.01 0.29 -0.75 4.49 4.00 1mchA1 SER 204 HB2 0.00 -0.00 0.10 -0.04 3.95 4.01 1mchA1 SER 204 HB3 0.00 0.13 -0.02 -0.04 3.93 4.00 1mchA1 THR 205 H -0.02 0.12 0.05 -0.55 8.28 7.89 1mchA1 THR 205 HA -0.03 0.23 0.68 -0.75 4.39 4.51 1mchA1 THR 205 HB -0.02 -0.00 0.06 -0.04 4.32 4.32 1mchA1 THR 205 HG23 -0.03 -0.02 -0.18 -0.04 1.22 0.95 1mchA1 VAL 206 H -0.05 0.60 0.20 -0.55 8.24 8.44 1mchA1 VAL 206 HA -0.04 0.13 0.59 -0.75 4.13 4.07 1mchA1 VAL 206 HB -0.08 -0.07 0.19 -0.04 2.12 2.12 1mchA1 VAL 206 HG13 -0.05 0.02 -0.03 -0.04 0.97 0.87 1mchA1 VAL 206 HG23 -0.03 0.05 -0.08 -0.04 0.95 0.84 1mchA1 GLU 207 H -0.05 0.22 0.01 -0.55 8.60 8.24 1mchA1 GLU 207 HA -0.09 0.33 1.06 -0.75 4.29 4.83 1mchA1 GLU 207 HB2 -0.04 -0.07 -0.02 -0.04 2.09 1.92 1mchA1 GLU 207 HB3 -0.04 -0.00 0.02 -0.04 1.99 1.93 1mchA1 GLU 207 HG2 -0.04 0.16 -0.22 -0.04 2.34 2.20 1mchA1 GLU 207 HG3 -0.05 -0.06 -0.22 -0.04 2.34 1.96 1mchA1 LYS 208 H -0.11 0.65 0.31 -0.55 8.42 8.72 1mchA1 LYS 208 HA -0.05 0.15 0.66 -0.75 4.32 4.34 1mchA1 LYS 208 HB2 -0.11 0.00 0.06 -0.04 1.87 1.78 1mchA1 LYS 208 HB3 -0.08 0.03 -0.03 -0.04 1.79 1.67 1mchA1 LYS 208 HG2 -0.09 0.02 0.02 -0.04 1.46 1.37 1mchA1 LYS 208 HG3 -0.06 -0.01 0.14 -0.04 1.46 1.49 1mchA1 LYS 208 HD2 -0.06 0.10 -0.10 -0.04 1.69 1.59 1mchA1 LYS 208 HD3 -0.07 -0.02 -0.08 -0.04 1.68 1.46 1mchA1 LYS 208 HE2 -0.05 -0.04 0.08 -0.04 2.99 2.95 1mchA1 LYS 208 HE3 -0.04 -0.02 0.05 -0.04 2.99 2.94 1mchA1 THR 209 H -0.02 0.24 0.14 -0.55 8.28 8.09 1mchA1 THR 209 HA 0.04 0.10 0.88 -0.75 4.39 4.66 1mchA1 THR 209 HB 0.02 0.02 -0.04 -0.04 4.32 4.27 1mchA1 THR 209 HG23 0.04 -0.00 -0.14 -0.04 1.22 1.07 1mchA1 VAL 210 H 0.14 0.49 0.21 -0.55 8.24 8.53 1mchA1 VAL 210 HA 0.12 0.07 0.49 -0.75 4.13 4.05 1mchA1 VAL 210 HB 0.18 -0.03 -0.15 -0.04 2.12 2.08 1mchA1 VAL 210 HG13 0.46 0.04 -0.21 -0.04 0.97 1.21 1mchA1 VAL 210 HG23 0.10 0.03 -0.04 -0.04 0.95 1.01 1mchA1 ALA 211 H 0.16 0.22 0.12 -0.55 8.40 8.35 1mchA1 ALA 211 HA -0.06 0.25 0.88 -0.75 4.34 4.66 1mchA1 ALA 211 HB3 -0.00 -0.02 -0.07 -0.04 1.41 1.28 1mchA1 PRO 212 HA -0.21 0.02 0.59 -0.51 4.44 4.33 1mchA1 PRO 212 HB2 -0.15 -0.09 0.23 -0.04 2.28 2.23 1mchA1 PRO 212 HB3 -0.21 0.02 0.10 -0.04 2.02 1.89 1mchA1 PRO 212 HG2 -0.31 0.36 -0.01 -0.04 2.03 2.03 1mchA1 PRO 212 HG3 -0.92 0.03 -0.02 -0.04 2.03 1.08 1mchA1 PRO 212 HD2 -0.21 0.44 0.15 -0.04 3.68 4.02 1mchA1 PRO 212 HD3 -0.61 0.06 -0.08 -0.04 3.65 2.98 1mchA1 THR 213 H -0.04 0.17 0.03 -0.55 8.28 7.89 1mchA1 THR 213 HA 0.02 0.00 0.07 -0.75 4.39 3.74 1mchA1 THR 213 HB 0.01 -0.00 0.16 -0.04 4.32 4.44 1mchA1 THR 213 HG23 -0.01 0.01 0.05 -0.04 1.22 1.23 1mchA1 GLU 214 H 0.09 0.23 0.29 -0.55 8.60 8.66 1mchA1 GLU 214 HA 0.06 0.13 0.77 -0.75 4.29 4.50 1mchA1 GLU 214 HB2 0.13 0.29 0.03 -0.04 2.09 2.50 1mchA1 GLU 214 HB3 0.14 -0.10 0.01 -0.04 1.99 1.99 1mchA1 GLU 214 HG2 0.07 0.03 0.06 -0.04 2.34 2.45 1mchA1 GLU 214 HG3 0.12 0.06 0.02 -0.04 2.34 2.50 1mchA1 CYS 215 H 0.06 0.17 0.12 -0.55 8.50 8.30 1mchA1 CYS 215 HA 0.05 0.12 0.39 -0.75 4.58 4.39 1mchA1 CYS 215 HB2 0.03 0.03 0.17 -0.04 2.97 3.17 1mchA1 CYS 215 HB3 0.04 0.00 0.12 -0.04 2.97 3.10 1mchA1 SER 216 H 0.10 0.37 -0.22 -0.55 8.46 8.15 1mchA1 SER 216 HA 0.06 0.14 0.60 -0.75 4.49 4.54 1mchA1 SER 216 HB2 0.04 -0.05 -0.03 -0.04 3.95 3.86 1mchA1 SER 216 HB3 0.07 -0.03 -0.53 -0.04 3.93 3.39