============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 3 0.840 55.433 29.503 50.153 -99.200 -91.000 TYR 5 0.840 63.995 25.525 48.565 -99.200 -91.000 PHE 8 1.000 54.270 21.362 43.021 -99.200 -91.000 TYR 27 0.840 51.664 -9.063 36.149 -99.200 -91.000 PHE 32 1.000 50.443 -12.427 45.664 -99.200 -91.000 PHE 45 1.000 46.683 -1.560 46.497 -99.200 -91.000 PHE 54 1.000 50.277 -5.015 46.543 -99.200 -91.000 TYR 56 0.840 43.791 -0.470 51.065 -99.200 -91.000 TYR 57 0.840 43.999 -6.959 48.127 -99.200 -91.000 PHE 59 1.000 49.085 -10.192 49.757 -99.200 -91.000 TYR 70 0.840 54.391 -12.067 41.730 -99.200 -91.000 TYR 71 0.840 52.844 -1.286 41.257 -99.200 -91.000 TYR 74 0.840 51.004 -3.729 33.286 -99.200 -91.000 PHE 75 1.000 54.725 2.274 37.686 -99.200 -91.000 PHE 80 1.000 56.915 3.985 29.470 -99.200 -91.000 TYR 85 0.840 45.782 14.868 37.879 -99.200 -91.000 TYR 98 0.840 54.382 34.855 40.579 -99.200 -91.000 PHE 100 1.000 56.575 30.401 44.872 -99.200 -91.000 HIS 101 0.900 65.251 27.877 44.412 -99.200 -91.000 PHE 112 1.000 59.712 1.856 39.148 -99.200 -91.000 HIS 119 0.900 57.045 8.901 28.391 -99.200 -91.000 PHE 120 1.000 53.696 11.596 31.237 -99.200 -91.000 PHE 124 1.000 66.423 19.083 32.119 -99.200 -91.000 TYR 125 0.840 58.488 23.161 33.576 -99.200 -91.000 PHE 126 1.000 58.963 19.166 39.342 -99.200 -91.000 TYR 147 0.840 67.886 11.602 51.548 -99.200 -91.000 TYR 165 0.840 47.884 7.427 53.220 -99.200 -91.000 TYR 182 0.840 44.575 18.542 40.963 -99.200 -91.000 PHE 184 1.000 44.132 9.114 41.455 -99.200 -91.000 TYR 187 0.840 36.409 20.146 52.204 -99.200 -91.000 TYR 197 0.840 47.456 26.873 53.691 -99.200 -91.000 HIS 206 0.900 49.549 30.437 39.467 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mc1A1 SER 0 HA 0.07 -0.06 0.14 -0.75 4.49 3.89 3mc1A1 SER 0 HB2 0.12 0.02 0.09 -0.04 3.95 4.13 3mc1A1 SER 0 HB3 0.07 -0.10 0.06 -0.04 3.93 3.92 3mc1A1 LEU 1 H 0.04 0.05 0.09 -0.55 8.37 7.99 3mc1A1 LEU 1 HA -0.06 0.08 0.55 -0.75 4.35 4.17 3mc1A1 LEU 1 HB2 -0.08 0.04 0.02 -0.04 1.64 1.58 3mc1A1 LEU 1 HB3 -0.03 -0.03 0.11 -0.04 1.64 1.65 3mc1A1 LEU 1 HG 0.02 -0.03 0.15 -0.04 1.64 1.74 3mc1A1 LEU 1 HD13 -0.00 -0.00 -0.16 -0.04 0.93 0.73 3mc1A1 LEU 1 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.85 3mc1A1 TYR 2 H -0.32 0.24 0.24 -0.55 8.29 7.90 3mc1A1 TYR 2 HA 0.09 0.12 0.86 -0.75 4.56 4.87 3mc1A1 TYR 2 HB2 0.11 -0.14 -0.39 -0.04 3.06 2.59 3mc1A1 TYR 2 HB3 0.07 0.15 -0.18 -0.04 2.98 2.98 3mc1A1 TYR 2 HD2 0.11 0.16 -0.18 -0.04 7.15 7.19 3mc1A1 TYR 2 HE2 -0.12 -0.10 -0.07 -0.04 6.85 6.52 3mc1A1 ASN 3 H 0.26 0.19 0.24 -0.55 8.53 8.68 3mc1A1 ASN 3 HA 0.06 0.22 0.95 -0.75 4.76 5.23 3mc1A1 ASN 3 HB2 0.02 0.01 0.13 -0.04 2.88 3.00 3mc1A1 ASN 3 HB3 -0.14 -0.00 0.14 -0.04 2.79 2.75 3mc1A1 ASN 3 HD21 0.02 -0.01 -0.06 -0.04 7.03 6.94 3mc1A1 ASN 3 HD22 0.08 -0.00 0.04 -0.04 7.74 7.81 3mc1A1 TYR 4 H 0.48 0.52 0.26 -0.55 8.29 9.00 3mc1A1 TYR 4 HA 0.27 0.36 1.25 -0.75 4.56 5.68 3mc1A1 TYR 4 HB2 0.10 0.09 0.16 -0.04 3.06 3.37 3mc1A1 TYR 4 HB3 0.11 -0.05 -0.05 -0.04 2.98 2.95 3mc1A1 TYR 4 HD2 0.10 0.03 -0.05 -0.04 7.15 7.19 3mc1A1 TYR 4 HE2 -0.02 -0.03 -0.05 -0.04 6.85 6.71 3mc1A1 VAL 5 H 0.26 0.59 0.31 -0.55 8.24 8.85 3mc1A1 VAL 5 HA -0.07 0.14 0.95 -0.75 4.13 4.39 3mc1A1 VAL 5 HB 0.03 -0.06 0.09 -0.04 2.12 2.14 3mc1A1 VAL 5 HG13 -0.68 -0.01 -0.18 -0.04 0.97 0.07 3mc1A1 VAL 5 HG23 -0.29 0.01 -0.27 -0.04 0.95 0.36 3mc1A1 LEU 6 H -0.11 0.69 0.30 -0.55 8.37 8.71 3mc1A1 LEU 6 HA 0.14 0.20 0.96 -0.75 4.35 4.90 3mc1A1 LEU 6 HB2 -0.03 0.15 0.06 -0.04 1.64 1.78 3mc1A1 LEU 6 HB3 0.02 -0.07 -0.10 -0.04 1.64 1.45 3mc1A1 LEU 6 HG 0.08 -0.06 -0.15 -0.04 1.64 1.47 3mc1A1 LEU 6 HD13 0.07 -0.01 -0.26 -0.04 0.93 0.70 3mc1A1 LEU 6 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 3mc1A1 PHE 7 H 0.29 0.49 0.48 -0.55 8.34 9.05 3mc1A1 PHE 7 HA 0.05 0.36 1.12 -0.75 4.62 5.40 3mc1A1 PHE 7 HB2 0.10 -0.08 0.08 -0.04 3.15 3.20 3mc1A1 PHE 7 HB3 0.09 0.05 0.03 -0.04 3.06 3.19 3mc1A1 PHE 7 HD2 0.19 0.02 -0.08 -0.04 7.28 7.37 3mc1A1 PHE 7 HE2 0.06 -0.02 -0.11 -0.04 7.38 7.26 3mc1A1 PHE 7 HZ -0.05 -0.01 -0.14 -0.04 7.32 7.07 3mc1A1 ASP 8 H 0.17 0.41 0.31 -0.55 8.40 8.74 3mc1A1 ASP 8 HA 0.09 0.32 0.69 -0.75 4.63 4.98 3mc1A1 ASP 8 HB2 0.08 0.10 0.21 -0.04 2.71 3.06 3mc1A1 ASP 8 HB3 0.11 -0.08 0.10 -0.04 2.70 2.79 3mc1A1 LEU 9 H 0.09 0.02 0.12 -0.55 8.37 8.05 3mc1A1 LEU 9 HA 0.09 0.25 0.83 -0.75 4.35 4.76 3mc1A1 LEU 9 HB2 0.04 0.11 -0.04 -0.04 1.64 1.71 3mc1A1 LEU 9 HB3 0.08 -0.14 0.18 -0.04 1.64 1.71 3mc1A1 LEU 9 HG 0.11 -0.05 -0.17 -0.04 1.64 1.48 3mc1A1 LEU 9 HD13 0.06 -0.00 -0.10 -0.04 0.93 0.84 3mc1A1 LEU 9 HD23 0.09 0.03 -0.07 -0.04 0.89 0.89 3mc1A1 ASP 10 H 0.11 0.10 0.15 -0.55 8.40 8.21 3mc1A1 ASP 10 HA 0.18 0.10 0.54 -0.75 4.63 4.70 3mc1A1 ASP 10 HB2 0.09 -0.01 0.11 -0.04 2.71 2.86 3mc1A1 ASP 10 HB3 0.08 0.03 -0.01 -0.04 2.70 2.75 3mc1A1 GLY 11 H 0.45 0.63 0.37 -0.55 8.43 9.33 3mc1A1 GLY 11 HA2 0.63 0.03 0.35 -0.51 4.01 4.51 3mc1A1 GLY 11 HA3 0.49 0.04 0.51 -0.51 4.01 4.54 3mc1A1 THR 12 H 0.30 0.20 -0.47 -0.55 8.28 7.76 3mc1A1 THR 12 HA 0.03 0.15 0.77 -0.75 4.39 4.59 3mc1A1 THR 12 HB 0.19 0.14 -0.23 -0.04 4.32 4.39 3mc1A1 THR 12 HG23 0.27 0.03 -0.21 -0.04 1.22 1.26 3mc1A1 LEU 13 H 0.24 0.48 0.21 -0.55 8.37 8.75 3mc1A1 LEU 13 HA 0.20 0.18 0.85 -0.75 4.35 4.82 3mc1A1 LEU 13 HB2 0.09 -0.02 0.15 -0.04 1.64 1.82 3mc1A1 LEU 13 HB3 0.07 -0.03 0.01 -0.04 1.64 1.65 3mc1A1 LEU 13 HG 0.10 0.15 -0.02 -0.04 1.64 1.84 3mc1A1 LEU 13 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 3mc1A1 LEU 13 HD23 -0.23 0.02 -0.09 -0.04 0.89 0.55 3mc1A1 THR 14 H 0.21 0.27 0.21 -0.55 8.28 8.42 3mc1A1 THR 14 HA -0.20 0.19 1.17 -0.75 4.39 4.79 3mc1A1 THR 14 HB -0.13 0.09 -0.13 -0.04 4.32 4.11 3mc1A1 THR 14 HG23 -0.11 0.01 -0.29 -0.04 1.22 0.79 3mc1A1 ASP 15 H -0.52 0.70 0.15 -0.55 8.40 8.18 3mc1A1 ASP 15 HA -0.06 0.04 0.68 -0.75 4.63 4.53 3mc1A1 ASP 15 HB2 -0.97 0.04 0.02 -0.04 2.71 1.75 3mc1A1 ASP 15 HB3 -0.29 0.04 0.16 -0.04 2.70 2.58 3mc1A1 SER 16 H 0.19 0.19 0.05 -0.55 8.46 8.34 3mc1A1 SER 16 HA 0.08 0.29 0.92 -0.75 4.49 5.03 3mc1A1 SER 16 HB2 0.14 0.04 0.11 -0.04 3.95 4.20 3mc1A1 SER 16 HB3 0.12 0.06 -0.06 -0.04 3.93 4.01 3mc1A1 ALA 17 H 0.22 0.10 -0.16 -0.55 8.40 8.01 3mc1A1 ALA 17 HA -0.11 0.04 0.33 -0.75 4.34 3.84 3mc1A1 ALA 17 HB3 0.17 0.03 0.04 -0.04 1.41 1.60 3mc1A1 GLU 18 H 0.09 0.15 -0.20 -0.55 8.60 8.09 3mc1A1 GLU 18 HA 0.06 -0.01 0.34 -0.75 4.29 3.92 3mc1A1 GLU 18 HB2 0.06 -0.03 0.05 -0.04 2.09 2.13 3mc1A1 GLU 18 HB3 0.07 0.12 0.04 -0.04 1.99 2.18 3mc1A1 GLU 18 HG2 0.07 0.10 -0.33 -0.04 2.34 2.14 3mc1A1 GLU 18 HG3 0.06 -0.07 -0.07 -0.04 2.34 2.22 3mc1A1 GLY 19 H 0.08 0.53 0.07 -0.55 8.43 8.57 3mc1A1 GLY 19 HA2 0.12 -0.02 0.48 -0.51 4.01 4.08 3mc1A1 GLY 19 HA3 0.07 0.48 0.46 -0.51 4.01 4.51 3mc1A1 ILE 20 H 0.11 0.47 -0.11 -0.55 8.25 8.17 3mc1A1 ILE 20 HA 0.11 0.04 0.52 -0.75 4.18 4.10 3mc1A1 ILE 20 HB 0.01 0.01 0.04 -0.04 1.89 1.91 3mc1A1 ILE 20 HG12 0.09 -0.02 -0.02 -0.04 1.49 1.51 3mc1A1 ILE 20 HG13 0.20 0.15 0.03 -0.04 1.21 1.55 3mc1A1 ILE 20 HG23 0.11 -0.01 -0.20 -0.04 0.93 0.79 3mc1A1 ILE 20 HD13 0.02 -0.04 -0.08 -0.04 0.88 0.74 3mc1A1 THR 21 H 0.02 0.80 0.04 -0.55 8.28 8.58 3mc1A1 THR 21 HA -0.04 0.06 0.40 -0.75 4.39 4.05 3mc1A1 THR 21 HB -0.01 -0.07 0.03 -0.04 4.32 4.22 3mc1A1 THR 21 HG23 -0.01 0.01 -0.18 -0.04 1.22 1.00 3mc1A1 LYS 22 H 0.01 0.51 -0.27 -0.55 8.42 8.12 3mc1A1 LYS 22 HA -0.10 0.00 0.49 -0.75 4.32 3.96 3mc1A1 LYS 22 HB2 0.06 0.17 0.18 -0.04 1.87 2.24 3mc1A1 LYS 22 HB3 -0.25 -0.03 -0.01 -0.04 1.79 1.46 3mc1A1 LYS 22 HG2 -0.05 -0.06 0.03 -0.04 1.46 1.34 3mc1A1 LYS 22 HG3 0.01 0.01 0.07 -0.04 1.46 1.50 3mc1A1 LYS 22 HD2 0.09 0.03 -0.10 -0.04 1.69 1.67 3mc1A1 LYS 22 HD3 0.07 -0.00 -0.03 -0.04 1.68 1.67 3mc1A1 LYS 22 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 3mc1A1 LYS 22 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.91 3mc1A1 SER 23 H -0.03 0.43 -0.20 -0.55 8.46 8.11 3mc1A1 SER 23 HA -0.14 0.04 0.50 -0.75 4.49 4.14 3mc1A1 SER 23 HB2 -0.72 0.08 0.21 -0.04 3.95 3.48 3mc1A1 SER 23 HB3 -0.92 0.00 0.16 -0.04 3.93 3.13 3mc1A1 VAL 24 H -0.00 0.49 -0.15 -0.55 8.24 8.03 3mc1A1 VAL 24 HA 0.28 0.03 0.49 -0.75 4.13 4.18 3mc1A1 VAL 24 HB -0.22 0.09 0.15 -0.04 2.12 2.10 3mc1A1 VAL 24 HG13 -0.83 -0.01 -0.09 -0.04 0.97 -0.00 3mc1A1 VAL 24 HG23 -0.18 0.08 0.04 -0.04 0.95 0.85 3mc1A1 LYS 25 H -0.06 0.59 -0.10 -0.55 8.42 8.29 3mc1A1 LYS 25 HA -0.05 0.02 0.36 -0.75 4.32 3.89 3mc1A1 LYS 25 HB2 -0.05 -0.01 0.09 -0.04 1.87 1.86 3mc1A1 LYS 25 HB3 -0.07 0.09 0.15 -0.04 1.79 1.91 3mc1A1 LYS 25 HG2 -0.05 0.02 -0.20 -0.04 1.46 1.18 3mc1A1 LYS 25 HG3 -0.03 -0.05 0.00 -0.04 1.46 1.34 3mc1A1 LYS 25 HD2 -0.05 0.00 -0.02 -0.04 1.69 1.58 3mc1A1 LYS 25 HD3 -0.04 0.01 -0.05 -0.04 1.68 1.57 3mc1A1 LYS 25 HE2 -0.02 -0.08 -0.10 -0.04 2.99 2.75 3mc1A1 LYS 25 HE3 -0.02 -0.05 -0.04 -0.04 2.99 2.85 3mc1A1 TYR 26 H -0.02 0.52 -0.27 -0.55 8.29 7.98 3mc1A1 TYR 26 HA -0.15 0.01 0.38 -0.75 4.56 4.05 3mc1A1 TYR 26 HB2 -0.42 -0.00 0.11 -0.04 3.06 2.71 3mc1A1 TYR 26 HB3 -0.20 0.10 0.17 -0.04 2.98 3.01 3mc1A1 TYR 26 HD2 -0.04 0.03 -0.13 -0.04 7.15 6.97 3mc1A1 TYR 26 HE2 0.02 0.01 0.00 -0.04 6.85 6.83 3mc1A1 SER 27 H 0.13 0.42 -0.30 -0.55 8.46 8.17 3mc1A1 SER 27 HA -0.11 0.01 0.44 -0.75 4.49 4.07 3mc1A1 SER 27 HB2 0.38 -0.04 0.10 -0.04 3.95 4.35 3mc1A1 SER 27 HB3 0.34 0.09 0.23 -0.04 3.93 4.55 3mc1A1 LEU 28 H 0.07 0.75 0.03 -0.55 8.37 8.67 3mc1A1 LEU 28 HA 0.30 0.00 0.42 -0.75 4.35 4.32 3mc1A1 LEU 28 HB2 -0.03 0.06 0.08 -0.04 1.64 1.71 3mc1A1 LEU 28 HB3 -0.08 -0.02 -0.04 -0.04 1.64 1.47 3mc1A1 LEU 28 HG 0.05 0.14 0.03 -0.04 1.64 1.82 3mc1A1 LEU 28 HD13 -0.19 -0.02 -0.15 -0.04 0.93 0.52 3mc1A1 LEU 28 HD23 -0.43 -0.02 -0.03 -0.04 0.89 0.37 3mc1A1 ASN 29 H -0.10 0.60 -0.19 -0.55 8.53 8.30 3mc1A1 ASN 29 HA -0.06 0.10 0.35 -0.75 4.76 4.40 3mc1A1 ASN 29 HB2 -0.20 0.14 0.10 -0.04 2.88 2.88 3mc1A1 ASN 29 HB3 -0.13 -0.09 0.02 -0.04 2.79 2.54 3mc1A1 ASN 29 HD21 -0.04 -0.09 -0.02 -0.04 7.03 6.83 3mc1A1 ASN 29 HD22 -0.07 -0.03 -0.03 -0.04 7.74 7.58 3mc1A1 LYS 30 H -0.35 0.39 -0.56 -0.55 8.42 7.34 3mc1A1 LYS 30 HA -0.43 0.04 0.51 -0.75 4.32 3.68 3mc1A1 LYS 30 HB2 -0.93 0.28 0.14 -0.04 1.87 1.32 3mc1A1 LYS 30 HB3 -1.12 -0.09 0.10 -0.04 1.79 0.64 3mc1A1 LYS 30 HG2 -0.96 0.34 0.14 -0.04 1.46 0.94 3mc1A1 LYS 30 HG3 -1.42 -0.10 0.06 -0.04 1.46 -0.03 3mc1A1 LYS 30 HD2 -0.62 -0.04 0.06 -0.04 1.69 1.05 3mc1A1 LYS 30 HD3 -0.51 -0.00 -0.03 -0.04 1.68 1.10 3mc1A1 LYS 30 HE2 -0.27 -0.04 -0.00 -0.04 2.99 2.64 3mc1A1 LYS 30 HE3 -0.82 0.04 -0.01 -0.04 2.99 2.16 3mc1A1 PHE 31 H -0.03 0.54 -0.40 -0.55 8.34 7.91 3mc1A1 PHE 31 HA -0.02 0.11 0.75 -0.75 4.62 4.70 3mc1A1 PHE 31 HB2 0.06 0.15 0.17 -0.04 3.15 3.48 3mc1A1 PHE 31 HB3 0.12 -0.05 0.18 -0.04 3.06 3.26 3mc1A1 PHE 31 HD2 -0.01 0.03 0.03 -0.04 7.28 7.29 3mc1A1 PHE 31 HE2 -0.14 -0.07 -0.03 -0.04 7.38 7.10 3mc1A1 PHE 31 HZ -0.27 -0.10 -0.08 -0.04 7.32 6.83 3mc1A1 ASP 32 H -0.05 0.35 -0.58 -0.55 8.40 7.57 3mc1A1 ASP 32 HA -0.02 0.08 0.25 -0.75 4.63 4.19 3mc1A1 ASP 32 HB2 0.05 0.20 -0.04 -0.04 2.71 2.88 3mc1A1 ASP 32 HB3 0.02 -0.08 0.19 -0.04 2.70 2.78 3mc1A1 ILE 33 H 0.07 0.42 -0.30 -0.55 8.25 7.89 3mc1A1 ILE 33 HA 0.07 0.09 0.70 -0.75 4.18 4.29 3mc1A1 ILE 33 HB 0.03 -0.04 -0.01 -0.04 1.89 1.84 3mc1A1 ILE 33 HG12 0.13 0.01 -0.07 -0.04 1.49 1.51 3mc1A1 ILE 33 HG13 0.19 0.11 -0.20 -0.04 1.21 1.27 3mc1A1 ILE 33 HG23 0.07 -0.00 -0.15 -0.04 0.93 0.80 3mc1A1 ILE 33 HD13 0.04 -0.02 0.01 -0.04 0.88 0.87 3mc1A1 GLN 34 H 0.04 0.16 0.10 -0.55 8.47 8.23 3mc1A1 GLN 34 HA 0.01 0.15 0.68 -0.75 4.36 4.45 3mc1A1 GLN 34 HB2 0.02 -0.03 -0.02 -0.04 2.15 2.09 3mc1A1 GLN 34 HB3 0.01 -0.01 -0.01 -0.04 2.02 1.97 3mc1A1 GLN 34 HG2 0.02 0.10 -0.10 -0.04 2.40 2.37 3mc1A1 GLN 34 HG3 0.01 -0.02 -0.05 -0.04 2.39 2.29 3mc1A1 GLN 34 HE21 -0.03 0.04 -0.16 -0.04 6.97 6.78 3mc1A1 GLN 34 HE22 -0.00 0.10 -0.48 -0.04 7.69 7.27 3mc1A1 VAL 35 H 0.01 0.26 0.07 -0.55 8.24 8.03 3mc1A1 VAL 35 HA 0.05 0.16 0.78 -0.75 4.13 4.37 3mc1A1 VAL 35 HB 0.04 0.01 -0.08 -0.04 2.12 2.05 3mc1A1 VAL 35 HG13 0.02 0.05 -0.31 -0.04 0.97 0.68 3mc1A1 VAL 35 HG23 0.00 -0.03 -0.31 -0.04 0.95 0.58 3mc1A1 GLU 36 H 0.03 0.17 0.06 -0.55 8.60 8.31 3mc1A1 GLU 36 HA 0.02 0.09 0.39 -0.75 4.29 4.03 3mc1A1 GLU 36 HB2 0.02 0.03 0.05 -0.04 2.09 2.14 3mc1A1 GLU 36 HB3 0.02 0.04 0.11 -0.04 1.99 2.13 3mc1A1 GLU 36 HG2 0.02 -0.04 0.04 -0.04 2.34 2.32 3mc1A1 GLU 36 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 3mc1A1 ASP 37 H 0.02 0.16 -0.02 -0.55 8.40 8.01 3mc1A1 ASP 37 HA 0.01 0.25 0.74 -0.75 4.63 4.88 3mc1A1 ASP 37 HB2 0.02 -0.03 0.07 -0.04 2.71 2.73 3mc1A1 ASP 37 HB3 0.02 0.14 -0.17 -0.04 2.70 2.64 3mc1A1 LEU 38 H 0.01 0.25 0.08 -0.55 8.37 8.17 3mc1A1 LEU 38 HA 0.00 0.13 0.30 -0.75 4.35 4.03 3mc1A1 LEU 38 HB2 0.02 -0.03 0.06 -0.04 1.64 1.65 3mc1A1 LEU 38 HB3 0.01 0.01 -0.06 -0.04 1.64 1.56 3mc1A1 LEU 38 HG 0.00 0.01 0.06 -0.04 1.64 1.67 3mc1A1 LEU 38 HD13 0.01 0.02 -0.01 -0.04 0.93 0.91 3mc1A1 LEU 38 HD23 -0.02 0.00 -0.18 -0.04 0.89 0.65 3mc1A1 SER 39 H 0.03 0.11 -0.26 -0.55 8.46 7.80 3mc1A1 SER 39 HA 0.06 0.04 0.31 -0.75 4.49 4.15 3mc1A1 SER 39 HB2 0.05 0.01 0.06 -0.04 3.95 4.03 3mc1A1 SER 39 HB3 0.04 0.02 -0.03 -0.04 3.93 3.92 3mc1A1 SER 40 H 0.03 0.48 -0.41 -0.55 8.46 8.02 3mc1A1 SER 40 HA 0.02 0.06 0.48 -0.75 4.49 4.30 3mc1A1 SER 40 HB2 0.02 0.02 0.15 -0.04 3.95 4.10 3mc1A1 SER 40 HB3 0.02 -0.07 0.11 -0.04 3.93 3.95 3mc1A1 LEU 41 H 0.03 0.84 -0.30 -0.55 8.37 8.39 3mc1A1 LEU 41 HA 0.10 0.20 0.84 -0.75 4.35 4.74 3mc1A1 LEU 41 HB2 -0.02 0.09 0.12 -0.04 1.64 1.79 3mc1A1 LEU 41 HB3 -0.10 -0.07 0.15 -0.04 1.64 1.59 3mc1A1 LEU 41 HG 0.01 -0.03 -0.14 -0.04 1.64 1.44 3mc1A1 LEU 41 HD13 -0.09 -0.01 -0.05 -0.04 0.93 0.74 3mc1A1 LEU 41 HD23 0.04 0.04 -0.13 -0.04 0.89 0.80 3mc1A1 ASN 42 H 0.04 0.49 -0.18 -0.55 8.53 8.33 3mc1A1 ASN 42 HA -0.05 -0.01 0.41 -0.75 4.76 4.36 3mc1A1 ASN 42 HB2 0.09 0.11 0.15 -0.04 2.88 3.19 3mc1A1 ASN 42 HB3 0.20 -0.00 0.05 -0.04 2.79 2.99 3mc1A1 ASN 42 HD21 0.19 -0.07 0.04 -0.04 7.03 7.15 3mc1A1 ASN 42 HD22 0.22 0.04 0.05 -0.04 7.74 8.01 3mc1A1 LYS 43 H -0.02 0.18 -0.32 -0.55 8.42 7.71 3mc1A1 LYS 43 HA 0.02 0.10 0.35 -0.75 4.32 4.03 3mc1A1 LYS 43 HB2 -0.08 -0.01 0.08 -0.04 1.87 1.81 3mc1A1 LYS 43 HB3 -0.11 -0.00 0.07 -0.04 1.79 1.71 3mc1A1 LYS 43 HG2 -0.61 0.04 -0.37 -0.04 1.46 0.48 3mc1A1 LYS 43 HG3 -1.37 0.03 -0.08 -0.04 1.46 -0.00 3mc1A1 LYS 43 HD2 -0.11 -0.20 -0.10 -0.04 1.69 1.25 3mc1A1 LYS 43 HD3 -0.19 0.03 0.04 -0.04 1.68 1.52 3mc1A1 LYS 43 HE2 -0.20 -0.09 0.03 -0.04 2.99 2.69 3mc1A1 LYS 43 HE3 -0.14 0.19 0.13 -0.04 2.99 3.13 3mc1A1 PHE 44 H 0.13 0.41 -0.66 -0.55 8.34 7.67 3mc1A1 PHE 44 HA -0.10 0.08 0.44 -0.75 4.62 4.28 3mc1A1 PHE 44 HB2 -0.11 0.33 0.07 -0.04 3.15 3.39 3mc1A1 PHE 44 HB3 -0.13 -0.09 -0.03 -0.04 3.06 2.78 3mc1A1 PHE 44 HD2 -0.30 -0.04 -0.01 -0.04 7.28 6.89 3mc1A1 PHE 44 HE2 -0.73 0.01 -0.10 -0.04 7.38 6.52 3mc1A1 PHE 44 HZ 0.08 0.04 -0.22 -0.04 7.32 7.19 3mc1A1 VAL 45 H -0.06 0.63 -0.30 -0.55 8.24 7.95 3mc1A1 VAL 45 HA -0.08 0.03 0.63 -0.75 4.13 3.96 3mc1A1 VAL 45 HB -0.63 0.16 0.20 -0.04 2.12 1.81 3mc1A1 VAL 45 HG13 -0.47 -0.05 -0.19 -0.04 0.97 0.22 3mc1A1 VAL 45 HG23 -0.37 -0.02 -0.02 -0.04 0.95 0.50 3mc1A1 GLY 46 H -0.03 0.20 0.05 -0.55 8.43 8.11 3mc1A1 GLY 46 HA2 0.04 -0.11 0.35 -0.51 4.01 3.78 3mc1A1 GLY 46 HA3 0.06 0.17 0.84 -0.51 4.01 4.57 3mc1A1 PRO 47 HA -0.31 0.02 0.50 -0.51 4.44 4.13 3mc1A1 PRO 47 HB2 -0.50 0.09 -0.00 -0.04 2.28 1.82 3mc1A1 PRO 47 HB3 -1.30 -0.08 0.06 -0.04 2.02 0.65 3mc1A1 PRO 47 HG2 -0.22 0.06 -0.14 -0.04 2.03 1.69 3mc1A1 PRO 47 HG3 -0.18 0.12 -0.03 -0.04 2.03 1.90 3mc1A1 PRO 47 HD2 -0.05 0.11 -0.77 -0.04 3.68 2.92 3mc1A1 PRO 47 HD3 0.01 0.05 -0.08 -0.04 3.65 3.58 3mc1A1 PRO 48 HA -0.09 0.11 0.44 -0.51 4.44 4.39 3mc1A1 PRO 48 HB2 -0.10 -0.16 0.06 -0.04 2.28 2.04 3mc1A1 PRO 48 HB3 -0.07 0.08 0.07 -0.04 2.02 2.07 3mc1A1 PRO 48 HG2 -0.10 -0.01 0.02 -0.04 2.03 1.90 3mc1A1 PRO 48 HG3 -0.09 0.24 0.05 -0.04 2.03 2.19 3mc1A1 PRO 48 HD2 -0.28 0.10 0.19 -0.04 3.68 3.65 3mc1A1 PRO 48 HD3 -0.25 0.06 0.24 -0.04 3.65 3.66 3mc1A1 LEU 49 H -0.09 0.16 0.17 -0.55 8.37 8.07 3mc1A1 LEU 49 HA -0.10 0.16 0.36 -0.75 4.35 4.02 3mc1A1 LEU 49 HB2 -0.04 -0.05 0.13 -0.04 1.64 1.64 3mc1A1 LEU 49 HB3 0.08 0.04 -0.01 -0.04 1.64 1.71 3mc1A1 LEU 49 HG -0.28 -0.01 0.11 -0.04 1.64 1.41 3mc1A1 LEU 49 HD13 -0.94 0.00 0.03 -0.04 0.93 -0.02 3mc1A1 LEU 49 HD23 -0.29 0.03 0.02 -0.04 0.89 0.61 3mc1A1 LYS 50 H 0.02 0.06 -0.21 -0.55 8.42 7.74 3mc1A1 LYS 50 HA 0.20 0.06 0.27 -0.75 4.32 4.09 3mc1A1 LYS 50 HB2 0.04 0.01 0.02 -0.04 1.87 1.90 3mc1A1 LYS 50 HB3 0.00 -0.06 0.00 -0.04 1.79 1.70 3mc1A1 LYS 50 HG2 0.03 0.06 -0.26 -0.04 1.46 1.25 3mc1A1 LYS 50 HG3 0.06 -0.01 -0.07 -0.04 1.46 1.40 3mc1A1 LYS 50 HD2 -0.00 0.00 -0.06 -0.04 1.69 1.59 3mc1A1 LYS 50 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.57 3mc1A1 LYS 50 HE2 0.01 0.01 -0.06 -0.04 2.99 2.90 3mc1A1 LYS 50 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.87 3mc1A1 THR 51 H -0.06 0.03 -0.27 -0.55 8.28 7.43 3mc1A1 THR 51 HA -0.07 0.05 0.30 -0.75 4.39 3.92 3mc1A1 THR 51 HB -0.14 0.01 0.05 -0.04 4.32 4.20 3mc1A1 THR 51 HG23 -0.10 -0.05 0.04 -0.04 1.22 1.07 3mc1A1 SER 52 H -0.16 0.28 -0.38 -0.55 8.46 7.65 3mc1A1 SER 52 HA -0.37 0.03 0.41 -0.75 4.49 3.80 3mc1A1 SER 52 HB2 -0.46 0.07 0.10 -0.04 3.95 3.61 3mc1A1 SER 52 HB3 -1.51 -0.07 -0.07 -0.04 3.93 2.24 3mc1A1 PHE 53 H 0.13 0.63 -0.01 -0.55 8.34 8.53 3mc1A1 PHE 53 HA 0.45 0.02 0.25 -0.75 4.62 4.59 3mc1A1 PHE 53 HB2 0.22 0.09 0.10 -0.04 3.15 3.52 3mc1A1 PHE 53 HB3 0.47 -0.08 0.08 -0.04 3.06 3.49 3mc1A1 PHE 53 HD2 0.20 -0.01 -0.11 -0.04 7.28 7.33 3mc1A1 PHE 53 HE2 -0.02 -0.02 -0.09 -0.04 7.38 7.21 3mc1A1 PHE 53 HZ 0.11 -0.00 -0.02 -0.04 7.32 7.37 3mc1A1 GLU 55 HA -0.21 -0.09 0.36 -0.75 4.29 3.61 3mc1A1 GLU 55 HB2 -0.33 0.07 0.17 -0.04 2.09 1.96 3mc1A1 GLU 55 HB3 -0.84 -0.02 0.12 -0.04 1.99 1.22 3mc1A1 GLU 55 HG2 -0.52 -0.01 -0.14 -0.04 2.34 1.64 3mc1A1 GLU 55 HG3 -0.27 -0.04 0.05 -0.04 2.34 2.04 3mc1A1 TYR 56 H -0.29 0.79 -0.20 -0.55 8.29 8.04 3mc1A1 TYR 56 HA -0.27 0.09 0.68 -0.75 4.56 4.31 3mc1A1 TYR 56 HB2 -0.10 0.09 0.01 -0.04 3.06 3.02 3mc1A1 TYR 56 HB3 -0.39 -0.07 0.09 -0.04 2.98 2.56 3mc1A1 TYR 56 HD2 -0.50 0.05 -0.01 -0.04 7.15 6.64 3mc1A1 TYR 56 HE2 -0.30 -0.03 -0.07 -0.04 6.85 6.41 3mc1A1 TYR 57 H -0.07 0.35 0.08 -0.55 8.29 8.10 3mc1A1 TYR 57 HA -0.17 0.17 0.82 -0.75 4.56 4.63 3mc1A1 TYR 57 HB2 -0.67 0.15 0.10 -0.04 3.06 2.60 3mc1A1 TYR 57 HB3 -1.04 -0.06 0.17 -0.04 2.98 2.02 3mc1A1 TYR 57 HD2 0.10 -0.00 -0.05 -0.04 7.15 7.16 3mc1A1 TYR 57 HE2 0.23 -0.04 -0.07 -0.04 6.85 6.93 3mc1A1 ASN 58 H -0.12 0.16 -0.03 -0.55 8.53 7.99 3mc1A1 ASN 58 HA -0.04 0.07 0.25 -0.75 4.76 4.29 3mc1A1 ASN 58 HB2 -0.02 0.10 -0.17 -0.04 2.88 2.74 3mc1A1 ASN 58 HB3 -0.00 -0.06 0.15 -0.04 2.79 2.83 3mc1A1 ASN 58 HD21 -0.06 -0.00 -0.08 -0.04 7.03 6.85 3mc1A1 ASN 58 HD22 -0.04 0.01 -0.17 -0.04 7.74 7.50 3mc1A1 PHE 59 H -0.02 0.19 -0.52 -0.55 8.34 7.44 3mc1A1 PHE 59 HA -0.03 0.05 0.43 -0.75 4.62 4.31 3mc1A1 PHE 59 HB2 0.04 -0.02 -0.05 -0.04 3.15 3.07 3mc1A1 PHE 59 HB3 -0.07 -0.15 -0.07 -0.04 3.06 2.73 3mc1A1 PHE 59 HD2 -0.11 -0.05 -0.04 -0.04 7.28 7.04 3mc1A1 PHE 59 HE2 -0.45 -0.01 -0.01 -0.04 7.38 6.87 3mc1A1 PHE 59 HZ -0.93 0.02 0.01 -0.04 7.32 6.38 3mc1A1 ASP 60 H 0.09 0.01 0.15 -0.55 8.40 8.11 3mc1A1 ASP 60 HA 0.05 0.28 0.67 -0.75 4.63 4.88 3mc1A1 ASP 60 HB2 0.01 -0.07 0.18 -0.04 2.71 2.80 3mc1A1 ASP 60 HB3 0.03 0.16 0.10 -0.04 2.70 2.95 3mc1A1 GLU 61 H 0.01 0.20 0.12 -0.55 8.60 8.39 3mc1A1 GLU 61 HA 0.02 0.13 0.32 -0.75 4.29 4.01 3mc1A1 GLU 61 HB2 0.00 0.07 0.16 -0.04 2.09 2.27 3mc1A1 GLU 61 HB3 -0.01 -0.08 0.14 -0.04 1.99 2.01 3mc1A1 GLU 61 HG2 -0.01 0.04 -0.01 -0.04 2.34 2.31 3mc1A1 GLU 61 HG3 -0.01 -0.01 -0.13 -0.04 2.34 2.16 3mc1A1 GLU 62 H -0.02 0.12 -0.06 -0.55 8.60 8.10 3mc1A1 GLU 62 HA -0.04 0.11 0.41 -0.75 4.29 4.01 3mc1A1 GLU 62 HB2 -0.04 0.07 0.04 -0.04 2.09 2.11 3mc1A1 GLU 62 HB3 -0.03 0.03 0.10 -0.04 1.99 2.05 3mc1A1 GLU 62 HG2 -0.03 -0.12 0.03 -0.04 2.34 2.18 3mc1A1 GLU 62 HG3 -0.05 0.06 -0.14 -0.04 2.34 2.17 3mc1A1 THR 63 H -0.07 0.07 -0.27 -0.55 8.28 7.46 3mc1A1 THR 63 HA -0.20 0.11 0.48 -0.75 4.39 4.03 3mc1A1 THR 63 HB -0.22 -0.03 0.11 -0.04 4.32 4.14 3mc1A1 THR 63 HG23 -1.00 0.03 -0.01 -0.04 1.22 0.21 3mc1A1 ALA 64 H -0.05 0.63 -0.18 -0.55 8.40 8.26 3mc1A1 ALA 64 HA -0.04 0.04 0.43 -0.75 4.34 4.02 3mc1A1 ALA 64 HB3 0.16 0.05 0.01 -0.04 1.41 1.58 3mc1A1 THR 65 H -0.06 0.38 -0.29 -0.55 8.28 7.76 3mc1A1 THR 65 HA -0.02 0.00 0.40 -0.75 4.39 4.02 3mc1A1 THR 65 HB -0.06 0.18 0.15 -0.04 4.32 4.55 3mc1A1 THR 65 HG23 -0.04 -0.01 -0.05 -0.04 1.22 1.07 3mc1A1 VAL 66 H -0.14 0.34 -0.28 -0.55 8.24 7.61 3mc1A1 VAL 66 HA -0.23 0.04 0.47 -0.75 4.13 3.65 3mc1A1 VAL 66 HB -0.11 0.15 0.19 -0.04 2.12 2.32 3mc1A1 VAL 66 HG13 -0.38 -0.01 -0.08 -0.04 0.97 0.45 3mc1A1 VAL 66 HG23 -0.11 0.06 0.07 -0.04 0.95 0.92 3mc1A1 ALA 67 H -0.22 0.51 -0.12 -0.55 8.40 8.02 3mc1A1 ALA 67 HA 0.15 0.05 0.40 -0.75 4.34 4.19 3mc1A1 ALA 67 HB3 -0.82 0.04 0.09 -0.04 1.41 0.69 3mc1A1 ILE 68 H -0.10 0.50 -0.30 -0.55 8.25 7.79 3mc1A1 ILE 68 HA 0.19 -0.01 0.43 -0.75 4.18 4.03 3mc1A1 ILE 68 HB 0.02 0.17 0.15 -0.04 1.89 2.19 3mc1A1 ILE 68 HG12 0.19 -0.12 -0.03 -0.04 1.49 1.48 3mc1A1 ILE 68 HG13 0.17 0.29 -0.00 -0.04 1.21 1.63 3mc1A1 ILE 68 HG23 0.05 -0.02 -0.08 -0.04 0.93 0.84 3mc1A1 ILE 68 HD13 0.07 -0.04 -0.08 -0.04 0.88 0.78 3mc1A1 ASP 69 H -0.07 0.45 -0.24 -0.55 8.40 7.99 3mc1A1 ASP 69 HA 0.10 -0.02 0.45 -0.75 4.63 4.41 3mc1A1 ASP 69 HB2 -0.22 0.20 0.21 -0.04 2.71 2.86 3mc1A1 ASP 69 HB3 -0.04 -0.05 0.03 -0.04 2.70 2.60 3mc1A1 TYR 70 H -0.09 0.47 -0.12 -0.55 8.29 8.00 3mc1A1 TYR 70 HA 0.18 0.03 0.43 -0.75 4.56 4.45 3mc1A1 TYR 70 HB2 0.05 0.09 0.18 -0.04 3.06 3.34 3mc1A1 TYR 70 HB3 0.00 0.00 -0.01 -0.04 2.98 2.94 3mc1A1 TYR 70 HD2 -0.13 -0.01 0.01 -0.04 7.15 6.98 3mc1A1 TYR 70 HE2 -0.49 -0.02 -0.04 -0.04 6.85 6.26 3mc1A1 TYR 71 H 0.41 0.53 -0.14 -0.55 8.29 8.54 3mc1A1 TYR 71 HA 0.31 0.15 0.44 -0.75 4.56 4.72 3mc1A1 TYR 71 HB2 0.33 0.05 0.11 -0.04 3.06 3.51 3mc1A1 TYR 71 HB3 0.23 0.22 0.24 -0.04 2.98 3.63 3mc1A1 TYR 71 HD2 0.11 0.05 -0.25 -0.04 7.15 7.02 3mc1A1 TYR 71 HE2 -0.38 0.02 -0.02 -0.04 6.85 6.43 3mc1A1 ARG 72 H 0.40 0.57 -0.18 -0.55 8.46 8.70 3mc1A1 ARG 72 HA 0.28 -0.11 0.45 -0.75 4.34 4.20 3mc1A1 ARG 72 HB2 0.25 0.17 0.16 -0.04 1.90 2.45 3mc1A1 ARG 72 HB3 0.33 -0.06 0.04 -0.04 1.80 2.07 3mc1A1 ARG 72 HG2 0.55 -0.10 0.04 -0.04 1.67 2.11 3mc1A1 ARG 72 HG3 0.44 0.11 0.08 -0.04 1.67 2.27 3mc1A1 ARG 72 HD2 0.20 0.06 -0.05 -0.04 3.22 3.39 3mc1A1 ARG 72 HD3 0.33 -0.05 0.01 -0.04 3.22 3.47 3mc1A1 ASP 73 H 0.23 0.50 -0.20 -0.55 8.40 8.38 3mc1A1 ASP 73 HA 0.08 -0.01 0.40 -0.75 4.63 4.35 3mc1A1 ASP 73 HB2 0.20 0.15 0.13 -0.04 2.71 3.15 3mc1A1 ASP 73 HB3 0.08 -0.05 0.04 -0.04 2.70 2.73 3mc1A1 TYR 74 H 0.07 0.40 -0.25 -0.55 8.29 7.96 3mc1A1 TYR 74 HA -0.27 0.14 0.73 -0.75 4.56 4.40 3mc1A1 TYR 74 HB2 -0.85 0.03 0.07 -0.04 3.06 2.27 3mc1A1 TYR 74 HB3 -0.24 0.12 0.19 -0.04 2.98 3.01 3mc1A1 TYR 74 HD2 -0.28 0.03 -0.10 -0.04 7.15 6.76 3mc1A1 TYR 74 HE2 -0.10 0.03 -0.05 -0.04 6.85 6.68 3mc1A1 PHE 75 H 0.02 0.66 0.21 -0.55 8.34 8.68 3mc1A1 PHE 75 HA -0.35 -0.11 0.54 -0.75 4.62 3.94 3mc1A1 PHE 75 HB2 -0.70 0.07 0.10 -0.04 3.15 2.57 3mc1A1 PHE 75 HB3 -0.32 -0.01 0.09 -0.04 3.06 2.78 3mc1A1 PHE 75 HD2 -0.77 0.05 -0.15 -0.04 7.28 6.36 3mc1A1 PHE 75 HE2 -0.31 -0.02 -0.13 -0.04 7.38 6.88 3mc1A1 PHE 75 HZ -0.08 -0.03 -0.14 -0.04 7.32 7.02 3mc1A1 LYS 76 H -0.09 0.63 -0.00 -0.55 8.42 8.40 3mc1A1 LYS 76 HA -0.47 -0.02 0.31 -0.75 4.32 3.38 3mc1A1 LYS 76 HB2 0.10 -0.06 0.06 -0.04 1.87 1.93 3mc1A1 LYS 76 HB3 0.11 -0.05 0.12 -0.04 1.79 1.92 3mc1A1 LYS 76 HG2 -0.04 0.17 0.00 -0.04 1.46 1.56 3mc1A1 LYS 76 HG3 -0.03 -0.00 -0.27 -0.04 1.46 1.11 3mc1A1 LYS 76 HD2 0.10 -0.08 -0.04 -0.04 1.69 1.62 3mc1A1 LYS 76 HD3 0.12 -0.04 -0.10 -0.04 1.68 1.63 3mc1A1 LYS 76 HE2 0.03 0.12 0.08 -0.04 2.99 3.18 3mc1A1 LYS 76 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 3mc1A1 ALA 77 H -0.29 0.11 -0.60 -0.55 8.40 7.08 3mc1A1 ALA 77 HA -0.07 0.21 0.94 -0.75 4.34 4.67 3mc1A1 ALA 77 HB3 -0.12 0.00 0.02 -0.04 1.41 1.27 3mc1A1 LYS 78 H -0.54 0.30 0.09 -0.55 8.42 7.71 3mc1A1 LYS 78 HA -0.09 0.21 0.96 -0.75 4.32 4.64 3mc1A1 LYS 78 HB2 -1.34 0.03 0.12 -0.04 1.87 0.64 3mc1A1 LYS 78 HB3 -0.43 -0.06 -0.05 -0.04 1.79 1.21 3mc1A1 LYS 78 HG2 -0.24 0.13 -0.46 -0.04 1.46 0.85 3mc1A1 LYS 78 HG3 -0.40 -0.03 -0.07 -0.04 1.46 0.92 3mc1A1 LYS 78 HD2 -0.12 0.03 0.01 -0.04 1.69 1.57 3mc1A1 LYS 78 HD3 -0.10 -0.02 -0.03 -0.04 1.68 1.48 3mc1A1 LYS 78 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 3mc1A1 LYS 78 HE3 -0.08 -0.01 -0.06 -0.04 2.99 2.80 3mc1A1 GLY 79 H -0.77 0.38 0.19 -0.55 8.43 7.68 3mc1A1 GLY 79 HA2 -0.09 -0.03 0.27 -0.51 4.01 3.65 3mc1A1 GLY 79 HA3 -0.24 0.01 0.28 -0.51 4.01 3.55 3mc1A1 PHE 81 HA -0.25 -0.10 0.27 -0.75 4.62 3.78 3mc1A1 PHE 81 HB2 -0.23 0.13 -0.02 -0.04 3.15 2.99 3mc1A1 PHE 81 HB3 -0.21 -0.07 0.04 -0.04 3.06 2.79 3mc1A1 PHE 81 HD2 -0.69 0.02 -0.04 -0.04 7.28 6.53 3mc1A1 PHE 81 HE2 -0.43 0.04 -0.02 -0.04 7.38 6.93 3mc1A1 PHE 81 HZ -0.21 -0.02 -0.00 -0.04 7.32 7.05 3mc1A1 GLU 82 H -0.07 0.50 -1.14 -0.55 8.60 7.35 3mc1A1 GLU 82 HA 0.08 0.04 0.55 -0.75 4.29 4.21 3mc1A1 GLU 82 HB2 0.04 -0.05 0.21 -0.04 2.09 2.25 3mc1A1 GLU 82 HB3 0.06 -0.14 0.04 -0.04 1.99 1.91 3mc1A1 GLU 82 HG2 0.04 -0.01 -0.09 -0.04 2.34 2.23 3mc1A1 GLU 82 HG3 -0.02 0.42 -0.16 -0.04 2.34 2.54 3mc1A1 ASN 83 H 0.19 0.73 0.01 -0.55 8.53 8.91 3mc1A1 ASN 83 HA 0.09 0.04 0.76 -0.75 4.76 4.89 3mc1A1 ASN 83 HB2 0.17 0.10 -0.42 -0.04 2.88 2.68 3mc1A1 ASN 83 HB3 0.63 0.05 -0.23 -0.04 2.79 3.21 3mc1A1 ASN 83 HD21 0.18 -0.14 -0.17 -0.04 7.03 6.87 3mc1A1 ASN 83 HD22 0.18 0.13 -0.23 -0.04 7.74 7.77 3mc1A1 LYS 84 H -0.11 0.23 0.08 -0.55 8.42 8.07 3mc1A1 LYS 84 HA -0.12 0.18 0.64 -0.75 4.32 4.26 3mc1A1 LYS 84 HB2 -0.12 -0.07 0.00 -0.04 1.87 1.63 3mc1A1 LYS 84 HB3 -0.10 0.06 0.03 -0.04 1.79 1.74 3mc1A1 LYS 84 HG2 0.04 0.08 0.07 -0.04 1.46 1.62 3mc1A1 LYS 84 HG3 0.04 0.01 -0.56 -0.04 1.46 0.91 3mc1A1 LYS 84 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 3mc1A1 LYS 84 HD3 0.03 0.02 -0.04 -0.04 1.68 1.65 3mc1A1 LYS 84 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.87 3mc1A1 LYS 84 HE3 -0.05 -0.05 -0.03 -0.04 2.99 2.82 3mc1A1 VAL 85 H -0.32 0.22 0.15 -0.55 8.24 7.74 3mc1A1 VAL 85 HA -0.30 0.13 0.84 -0.75 4.13 4.04 3mc1A1 VAL 85 HB -0.15 -0.02 0.12 -0.04 2.12 2.03 3mc1A1 VAL 85 HG13 -0.04 0.08 -0.01 -0.04 0.97 0.97 3mc1A1 VAL 85 HG23 -0.52 0.02 -0.04 -0.04 0.95 0.37 3mc1A1 TYR 86 H -0.00 0.49 0.20 -0.55 8.29 8.43 3mc1A1 TYR 86 HA -0.05 0.02 0.41 -0.75 4.56 4.18 3mc1A1 TYR 86 HB2 -0.06 0.09 0.00 -0.04 3.06 3.06 3mc1A1 TYR 86 HB3 -0.20 0.04 -0.03 -0.04 2.98 2.74 3mc1A1 TYR 86 HD2 0.06 0.03 -0.47 -0.04 7.15 6.73 3mc1A1 TYR 86 HE2 0.11 -0.06 -0.34 -0.04 6.85 6.53 3mc1A1 ASP 87 H 0.05 0.11 0.19 -0.55 8.40 8.21 3mc1A1 ASP 87 HA -0.00 0.07 0.46 -0.75 4.63 4.40 3mc1A1 ASP 87 HB2 -0.02 -0.03 0.15 -0.04 2.71 2.77 3mc1A1 ASP 87 HB3 -0.01 0.02 0.07 -0.04 2.70 2.73 3mc1A1 GLY 88 H -0.01 0.16 0.18 -0.55 8.43 8.21 3mc1A1 GLY 88 HA2 -0.02 0.02 0.38 -0.51 4.01 3.88 3mc1A1 GLY 88 HA3 -0.04 0.12 0.54 -0.51 4.01 4.12 3mc1A1 ILE 89 H -0.02 0.52 -0.46 -0.55 8.25 7.74 3mc1A1 ILE 89 HA -0.03 0.07 0.34 -0.75 4.18 3.80 3mc1A1 ILE 89 HB 0.01 0.12 0.15 -0.04 1.89 2.12 3mc1A1 ILE 89 HG12 0.03 -0.03 -0.06 -0.04 1.49 1.38 3mc1A1 ILE 89 HG13 0.16 0.09 0.15 -0.04 1.21 1.57 3mc1A1 ILE 89 HG23 -0.03 0.01 -0.15 -0.04 0.93 0.71 3mc1A1 ILE 89 HD13 0.05 0.01 0.01 -0.04 0.88 0.91 3mc1A1 GLU 90 H -0.03 0.14 -0.04 -0.55 8.60 8.12 3mc1A1 GLU 90 HA -0.21 0.13 0.44 -0.75 4.29 3.89 3mc1A1 GLU 90 HB2 0.04 0.07 0.08 -0.04 2.09 2.25 3mc1A1 GLU 90 HB3 0.01 -0.08 0.06 -0.04 1.99 1.95 3mc1A1 GLU 90 HG2 0.05 -0.02 -0.22 -0.04 2.34 2.11 3mc1A1 GLU 90 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 3mc1A1 ALA 91 H -0.03 -0.01 -0.34 -0.55 8.40 7.47 3mc1A1 ALA 91 HA -0.01 0.07 0.38 -0.75 4.34 4.03 3mc1A1 ALA 91 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 3mc1A1 LEU 92 H -0.03 0.46 -0.17 -0.55 8.37 8.09 3mc1A1 LEU 92 HA 0.15 -0.01 0.39 -0.75 4.35 4.12 3mc1A1 LEU 92 HB2 0.05 -0.06 0.07 -0.04 1.64 1.65 3mc1A1 LEU 92 HB3 -0.04 0.16 0.21 -0.04 1.64 1.93 3mc1A1 LEU 92 HG -0.00 0.06 -0.32 -0.04 1.64 1.33 3mc1A1 LEU 92 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.85 3mc1A1 LEU 92 HD23 0.12 -0.01 -0.07 -0.04 0.89 0.89 3mc1A1 LEU 93 H -0.23 0.56 -0.02 -0.55 8.37 8.14 3mc1A1 LEU 93 HA -0.24 0.04 0.35 -0.75 4.35 3.75 3mc1A1 LEU 93 HB2 -0.93 0.05 0.14 -0.04 1.64 0.86 3mc1A1 LEU 93 HB3 -0.78 0.02 0.00 -0.04 1.64 0.84 3mc1A1 LEU 93 HG -0.29 0.17 0.04 -0.04 1.64 1.51 3mc1A1 LEU 93 HD13 -0.19 -0.02 -0.06 -0.04 0.93 0.61 3mc1A1 LEU 93 HD23 -0.52 -0.00 -0.07 -0.04 0.89 0.26 3mc1A1 SER 94 H -0.33 0.56 -0.16 -0.55 8.46 7.98 3mc1A1 SER 94 HA 0.03 0.05 0.43 -0.75 4.49 4.25 3mc1A1 SER 94 HB2 -0.01 0.01 0.11 -0.04 3.95 4.01 3mc1A1 SER 94 HB3 -0.00 0.04 0.16 -0.04 3.93 4.09 3mc1A1 SER 95 H 0.03 0.59 -0.03 -0.55 8.46 8.51 3mc1A1 SER 95 HA 0.16 -0.02 0.38 -0.75 4.49 4.25 3mc1A1 SER 95 HB2 0.21 -0.03 0.13 -0.04 3.95 4.22 3mc1A1 SER 95 HB3 0.24 0.12 0.18 -0.04 3.93 4.42 3mc1A1 LEU 96 H 0.03 0.59 -0.15 -0.55 8.37 8.29 3mc1A1 LEU 96 HA 0.26 0.00 0.41 -0.75 4.35 4.27 3mc1A1 LEU 96 HB2 0.03 0.10 0.08 -0.04 1.64 1.81 3mc1A1 LEU 96 HB3 0.09 -0.01 -0.05 -0.04 1.64 1.63 3mc1A1 LEU 96 HG -0.11 0.22 0.00 -0.04 1.64 1.71 3mc1A1 LEU 96 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.76 3mc1A1 LEU 96 HD23 -0.39 -0.02 -0.06 -0.04 0.89 0.38 3mc1A1 LYS 97 H 0.06 0.52 -0.06 -0.55 8.42 8.39 3mc1A1 LYS 97 HA 0.06 0.24 0.49 -0.75 4.32 4.36 3mc1A1 LYS 97 HB2 0.09 0.04 0.18 -0.04 1.87 2.14 3mc1A1 LYS 97 HB3 0.04 -0.05 0.06 -0.04 1.79 1.79 3mc1A1 LYS 97 HG2 0.03 0.09 0.11 -0.04 1.46 1.65 3mc1A1 LYS 97 HG3 0.03 0.03 0.13 -0.04 1.46 1.60 3mc1A1 LYS 97 HD2 0.06 0.28 0.19 -0.04 1.69 2.18 3mc1A1 LYS 97 HD3 0.17 -0.12 0.05 -0.04 1.68 1.73 3mc1A1 LYS 97 HE2 0.00 -0.05 0.04 -0.04 2.99 2.94 3mc1A1 LYS 97 HE3 -0.02 0.02 0.06 -0.04 2.99 3.01 3mc1A1 ASP 98 H 0.10 0.39 -0.31 -0.55 8.40 8.04 3mc1A1 ASP 98 HA 0.00 0.01 0.44 -0.75 4.63 4.32 3mc1A1 ASP 98 HB2 0.06 0.06 0.13 -0.04 2.71 2.92 3mc1A1 ASP 98 HB3 0.03 0.06 0.10 -0.04 2.70 2.85 3mc1A1 TYR 99 H 0.26 0.42 -0.08 -0.55 8.29 8.34 3mc1A1 TYR 99 HA -0.07 -0.04 0.39 -0.75 4.56 4.09 3mc1A1 TYR 99 HB2 0.09 0.12 0.21 -0.04 3.06 3.44 3mc1A1 TYR 99 HB3 -0.31 -0.01 0.02 -0.04 2.98 2.63 3mc1A1 TYR 99 HD2 -0.01 0.17 0.03 -0.04 7.15 7.30 3mc1A1 TYR 99 HE2 0.08 -0.05 -0.02 -0.04 6.85 6.83 3mc1A1 GLY 100 H 0.02 0.22 -0.70 -0.55 8.43 7.42 3mc1A1 GLY 100 HA2 -0.10 0.04 0.27 -0.51 4.01 3.72 3mc1A1 GLY 100 HA3 -0.14 0.10 0.85 -0.51 4.01 4.31 3mc1A1 PHE 101 H 0.03 0.25 -0.00 -0.55 8.34 8.06 3mc1A1 PHE 101 HA -0.02 0.15 0.47 -0.75 4.62 4.46 3mc1A1 PHE 101 HB2 -0.00 -0.03 -0.12 -0.04 3.15 2.96 3mc1A1 PHE 101 HB3 0.03 -0.01 -0.19 -0.04 3.06 2.84 3mc1A1 PHE 101 HD2 -0.05 0.02 -0.09 -0.04 7.28 7.12 3mc1A1 PHE 101 HE2 -0.61 0.02 -0.07 -0.04 7.38 6.68 3mc1A1 PHE 101 HZ -0.38 0.06 -0.07 -0.04 7.32 6.88 3mc1A1 HIS 102 H 0.18 0.86 0.45 -0.55 8.41 9.35 3mc1A1 HIS 102 HA 0.03 0.11 0.84 -0.75 4.63 4.85 3mc1A1 HIS 102 HB2 -0.85 0.03 0.19 -0.04 3.26 2.59 3mc1A1 HIS 102 HB3 -0.07 -0.07 0.03 -0.04 3.20 3.05 3mc1A1 HIS 102 HD2 -0.28 0.12 0.11 -0.04 6.97 6.88 3mc1A1 HIS 102 HE1 -0.01 -0.07 0.01 -0.04 7.75 7.64 3mc1A1 LEU 103 H 0.16 0.23 0.21 -0.55 8.37 8.42 3mc1A1 LEU 103 HA 0.34 0.27 0.98 -0.75 4.35 5.19 3mc1A1 LEU 103 HB2 -0.03 0.10 0.10 -0.04 1.64 1.76 3mc1A1 LEU 103 HB3 0.33 -0.04 0.01 -0.04 1.64 1.90 3mc1A1 LEU 103 HG 0.07 0.11 -0.09 -0.04 1.64 1.69 3mc1A1 LEU 103 HD13 -0.17 0.01 -0.00 -0.04 0.93 0.73 3mc1A1 LEU 103 HD23 0.25 -0.01 -0.28 -0.04 0.89 0.80 3mc1A1 VAL 104 H 0.46 0.73 0.42 -0.55 8.24 9.31 3mc1A1 VAL 104 HA 0.37 0.13 1.03 -0.75 4.13 4.91 3mc1A1 VAL 104 HB 0.21 -0.01 -0.04 -0.04 2.12 2.24 3mc1A1 VAL 104 HG13 0.11 -0.00 -0.18 -0.04 0.97 0.86 3mc1A1 VAL 104 HG23 0.30 0.00 -0.30 -0.04 0.95 0.92 3mc1A1 VAL 105 H 0.06 0.54 0.36 -0.55 8.24 8.66 3mc1A1 VAL 105 HA 0.06 0.27 1.03 -0.75 4.13 4.74 3mc1A1 VAL 105 HB -0.17 -0.12 0.21 -0.04 2.12 2.00 3mc1A1 VAL 105 HG13 -0.05 -0.00 -0.27 -0.04 0.97 0.60 3mc1A1 VAL 105 HG23 -0.86 0.01 -0.11 -0.04 0.95 -0.05 3mc1A1 ALA 106 H 0.08 0.77 0.18 -0.55 8.40 8.88 3mc1A1 ALA 106 HA 0.05 0.28 0.82 -0.75 4.34 4.73 3mc1A1 ALA 106 HB3 0.05 0.00 -0.11 -0.04 1.41 1.30 3mc1A1 THR 107 H 0.04 0.74 0.22 -0.55 8.28 8.73 3mc1A1 THR 107 HA 0.04 0.15 0.97 -0.75 4.39 4.79 3mc1A1 THR 107 HB 0.04 0.00 -0.10 -0.04 4.32 4.22 3mc1A1 THR 107 HG23 0.03 0.08 -0.16 -0.04 1.22 1.13 3mc1A1 SER 108 H 0.01 0.14 0.18 -0.55 8.46 8.25 3mc1A1 SER 108 HA -0.01 0.23 0.56 -0.75 4.49 4.52 3mc1A1 SER 108 HB2 -0.04 0.12 0.08 -0.04 3.95 4.08 3mc1A1 SER 108 HB3 -0.05 -0.08 0.08 -0.04 3.93 3.84 3mc1A1 LYS 109 H 0.02 -0.09 -0.17 -0.55 8.42 7.63 3mc1A1 LYS 109 HA 0.02 0.13 0.48 -0.75 4.32 4.19 3mc1A1 LYS 109 HB2 0.05 -0.07 0.09 -0.04 1.87 1.90 3mc1A1 LYS 109 HB3 0.07 -0.03 -0.01 -0.04 1.79 1.77 3mc1A1 LYS 109 HG2 0.20 0.11 -0.10 -0.04 1.46 1.63 3mc1A1 LYS 109 HG3 0.07 0.03 0.03 -0.04 1.46 1.55 3mc1A1 LYS 109 HD2 0.13 -0.12 -0.05 -0.04 1.69 1.60 3mc1A1 LYS 109 HD3 0.20 0.00 -0.19 -0.04 1.68 1.66 3mc1A1 LYS 109 HE2 0.32 0.03 -0.13 -0.04 2.99 3.16 3mc1A1 LYS 109 HE3 0.32 0.04 -0.12 -0.04 2.99 3.19 3mc1A1 PRO 110 HA -0.05 0.24 0.38 -0.51 4.44 4.50 3mc1A1 PRO 110 HB2 -0.39 -0.15 0.06 -0.04 2.28 1.77 3mc1A1 PRO 110 HB3 -0.26 0.01 0.01 -0.04 2.02 1.74 3mc1A1 PRO 110 HG2 0.10 0.07 0.07 -0.04 2.03 2.22 3mc1A1 PRO 110 HG3 -0.02 0.12 -0.00 -0.04 2.03 2.09 3mc1A1 PRO 110 HD2 0.27 0.06 0.17 -0.04 3.68 4.15 3mc1A1 PRO 110 HD3 0.04 0.18 0.24 -0.04 3.65 4.07 3mc1A1 THR 111 H -0.05 0.73 0.21 -0.55 8.28 8.61 3mc1A1 THR 111 HA 0.01 0.07 0.33 -0.75 4.39 4.05 3mc1A1 THR 111 HB -0.03 -0.03 0.08 -0.04 4.32 4.29 3mc1A1 THR 111 HG23 0.02 0.05 0.01 -0.04 1.22 1.26 3mc1A1 VAL 112 H -0.15 0.08 -0.14 -0.55 8.24 7.48 3mc1A1 VAL 112 HA -0.03 0.13 0.38 -0.75 4.13 3.85 3mc1A1 VAL 112 HB -0.13 0.02 0.10 -0.04 2.12 2.06 3mc1A1 VAL 112 HG13 -0.62 -0.01 -0.01 -0.04 0.97 0.29 3mc1A1 VAL 112 HG23 -0.04 0.03 -0.07 -0.04 0.95 0.82 3mc1A1 PHE 113 H -0.18 0.09 -0.30 -0.55 8.34 7.40 3mc1A1 PHE 113 HA 0.05 0.15 0.46 -0.75 4.62 4.53 3mc1A1 PHE 113 HB2 0.14 0.05 0.01 -0.04 3.15 3.31 3mc1A1 PHE 113 HB3 0.34 0.03 -0.08 -0.04 3.06 3.31 3mc1A1 PHE 113 HD2 0.07 0.03 -0.05 -0.04 7.28 7.29 3mc1A1 PHE 113 HE2 0.10 0.04 -0.01 -0.04 7.38 7.47 3mc1A1 PHE 113 HZ 0.15 0.03 0.01 -0.04 7.32 7.47 3mc1A1 SER 114 H 0.15 0.55 -0.17 -0.55 8.46 8.44 3mc1A1 SER 114 HA 0.14 -0.03 0.28 -0.75 4.49 4.13 3mc1A1 SER 114 HB2 0.04 0.11 -0.04 -0.04 3.95 4.02 3mc1A1 SER 114 HB3 0.04 -0.05 -0.10 -0.04 3.93 3.78 3mc1A1 LYS 115 H 0.06 0.59 -0.26 -0.55 8.42 8.25 3mc1A1 LYS 115 HA 0.03 0.02 0.42 -0.75 4.32 4.03 3mc1A1 LYS 115 HB2 0.02 0.09 0.10 -0.04 1.87 2.03 3mc1A1 LYS 115 HB3 0.03 0.08 0.10 -0.04 1.79 1.95 3mc1A1 LYS 115 HG2 0.01 -0.03 -0.14 -0.04 1.46 1.25 3mc1A1 LYS 115 HG3 -0.00 -0.01 0.01 -0.04 1.46 1.42 3mc1A1 LYS 115 HD2 0.01 0.01 -0.01 -0.04 1.69 1.65 3mc1A1 LYS 115 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 3mc1A1 LYS 115 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 3mc1A1 LYS 115 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 3mc1A1 GLN 116 H 0.08 0.41 -0.15 -0.55 8.47 8.26 3mc1A1 GLN 116 HA 0.06 0.02 0.36 -0.75 4.36 4.04 3mc1A1 GLN 116 HB2 0.06 0.08 0.15 -0.04 2.15 2.40 3mc1A1 GLN 116 HB3 0.00 0.01 -0.02 -0.04 2.02 1.97 3mc1A1 GLN 116 HG2 0.06 -0.05 0.06 -0.04 2.40 2.43 3mc1A1 GLN 116 HG3 0.08 0.24 0.15 -0.04 2.39 2.83 3mc1A1 GLN 116 HE21 0.26 -0.01 -0.05 -0.04 6.97 7.13 3mc1A1 GLN 116 HE22 0.22 0.02 -0.22 -0.04 7.69 7.68 3mc1A1 ILE 117 H 0.09 0.56 -0.26 -0.55 8.25 8.09 3mc1A1 ILE 117 HA 0.04 0.10 0.42 -0.75 4.18 3.98 3mc1A1 ILE 117 HB 0.15 0.06 0.06 -0.04 1.89 2.11 3mc1A1 ILE 117 HG12 -0.06 0.04 -0.12 -0.04 1.49 1.31 3mc1A1 ILE 117 HG13 -0.02 0.09 -0.04 -0.04 1.21 1.20 3mc1A1 ILE 117 HG23 0.37 -0.03 -0.26 -0.04 0.93 0.97 3mc1A1 ILE 117 HD13 0.21 -0.05 -0.23 -0.04 0.88 0.77 3mc1A1 LEU 118 H 0.12 0.63 -0.09 -0.55 8.37 8.48 3mc1A1 LEU 118 HA 0.25 0.00 0.32 -0.75 4.35 4.18 3mc1A1 LEU 118 HB2 0.06 0.13 0.09 -0.04 1.64 1.88 3mc1A1 LEU 118 HB3 0.14 -0.08 -0.12 -0.04 1.64 1.53 3mc1A1 LEU 118 HG 0.07 0.07 0.01 -0.04 1.64 1.76 3mc1A1 LEU 118 HD13 -0.20 -0.00 -0.13 -0.04 0.93 0.56 3mc1A1 LEU 118 HD23 0.11 -0.02 -0.13 -0.04 0.89 0.81 3mc1A1 GLU 119 H 0.08 0.65 -0.22 -0.55 8.60 8.56 3mc1A1 GLU 119 HA 0.02 -0.10 0.54 -0.75 4.29 4.00 3mc1A1 GLU 119 HB2 0.05 0.11 0.10 -0.04 2.09 2.31 3mc1A1 GLU 119 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 3mc1A1 GLU 119 HG2 -0.10 -0.11 -0.00 -0.04 2.34 2.08 3mc1A1 GLU 119 HG3 0.00 0.40 0.10 -0.04 2.34 2.80 3mc1A1 HIS 120 H 0.13 0.55 -0.16 -0.55 8.41 8.38 3mc1A1 HIS 120 HA -0.05 0.01 0.40 -0.75 4.63 4.23 3mc1A1 HIS 120 HB2 -0.02 0.09 0.17 -0.04 3.26 3.46 3mc1A1 HIS 120 HB3 -0.26 0.09 0.21 -0.04 3.20 3.20 3mc1A1 HIS 120 HD2 -1.51 -0.04 -0.14 -0.04 6.97 5.24 3mc1A1 HIS 120 HE1 -0.23 -0.03 0.02 -0.04 7.75 7.47 3mc1A1 PHE 121 H 0.16 0.41 -0.35 -0.55 8.34 8.00 3mc1A1 PHE 121 HA -0.04 0.14 0.63 -0.75 4.62 4.60 3mc1A1 PHE 121 HB2 0.11 0.03 0.02 -0.04 3.15 3.26 3mc1A1 PHE 121 HB3 0.08 -0.09 0.07 -0.04 3.06 3.08 3mc1A1 PHE 121 HD2 0.08 0.05 -0.09 -0.04 7.28 7.28 3mc1A1 PHE 121 HE2 0.10 -0.00 -0.13 -0.04 7.38 7.31 3mc1A1 PHE 121 HZ 0.13 0.09 -0.36 -0.04 7.32 7.13 3mc1A1 LYS 122 H 0.09 0.41 -0.60 -0.55 8.42 7.76 3mc1A1 LYS 122 HA 0.09 0.02 0.35 -0.75 4.32 4.02 3mc1A1 LYS 122 HB2 0.11 0.15 0.07 -0.04 1.87 2.16 3mc1A1 LYS 122 HB3 0.08 -0.07 0.19 -0.04 1.79 1.94 3mc1A1 LYS 122 HG2 0.03 0.00 -0.00 -0.04 1.46 1.45 3mc1A1 LYS 122 HG3 -0.00 0.11 -0.36 -0.04 1.46 1.17 3mc1A1 LYS 122 HD2 0.04 -0.01 -0.07 -0.04 1.69 1.60 3mc1A1 LYS 122 HD3 0.03 -0.06 -0.01 -0.04 1.68 1.60 3mc1A1 LYS 122 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.92 3mc1A1 LYS 122 HE3 -0.07 0.08 -0.00 -0.04 2.99 2.96 3mc1A1 LEU 123 H 0.21 0.60 0.01 -0.55 8.37 8.64 3mc1A1 LEU 123 HA 0.36 0.21 0.85 -0.75 4.35 5.02 3mc1A1 LEU 123 HB2 0.33 -0.01 -0.06 -0.04 1.64 1.86 3mc1A1 LEU 123 HB3 0.43 -0.03 0.04 -0.04 1.64 2.03 3mc1A1 LEU 123 HG 0.25 0.15 -0.29 -0.04 1.64 1.70 3mc1A1 LEU 123 HD13 0.13 -0.03 -0.09 -0.04 0.93 0.89 3mc1A1 LEU 123 HD23 0.22 0.02 -0.09 -0.04 0.89 1.00 3mc1A1 ALA 124 H 0.10 0.20 -0.10 -0.55 8.40 8.06 3mc1A1 ALA 124 HA 0.25 0.04 0.20 -0.75 4.34 4.07 3mc1A1 ALA 124 HB3 -0.18 0.00 -0.11 -0.04 1.41 1.08 3mc1A1 PHE 125 H -0.00 0.09 -0.30 -0.55 8.34 7.57 3mc1A1 PHE 125 HA 0.04 0.21 0.45 -0.75 4.62 4.57 3mc1A1 PHE 125 HB2 -0.17 -0.01 -0.03 -0.04 3.15 2.89 3mc1A1 PHE 125 HB3 -0.10 0.06 0.04 -0.04 3.06 3.01 3mc1A1 PHE 125 HD2 -0.02 0.05 -0.02 -0.04 7.28 7.25 3mc1A1 PHE 125 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 3mc1A1 PHE 125 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 3mc1A1 TYR 126 H 0.03 0.33 -0.45 -0.55 8.29 7.65 3mc1A1 TYR 126 HA -0.09 0.09 0.44 -0.75 4.56 4.25 3mc1A1 TYR 126 HB2 -0.57 0.13 0.03 -0.04 3.06 2.61 3mc1A1 TYR 126 HB3 -0.50 -0.02 0.01 -0.04 2.98 2.42 3mc1A1 TYR 126 HD2 -0.05 0.08 0.02 -0.04 7.15 7.16 3mc1A1 TYR 126 HE2 0.01 0.01 0.01 -0.04 6.85 6.84 3mc1A1 PHE 127 H 0.17 0.30 -0.37 -0.55 8.34 7.88 3mc1A1 PHE 127 HA 0.16 0.21 0.90 -0.75 4.62 5.13 3mc1A1 PHE 127 HB2 0.08 0.07 -0.02 -0.04 3.15 3.24 3mc1A1 PHE 127 HB3 0.12 0.01 -0.04 -0.04 3.06 3.11 3mc1A1 PHE 127 HD2 0.13 0.04 -0.32 -0.04 7.28 7.10 3mc1A1 PHE 127 HE2 -0.00 -0.01 -0.18 -0.04 7.38 7.14 3mc1A1 PHE 127 HZ -0.22 -0.06 -0.13 -0.04 7.32 6.87 3mc1A1 ASP 128 H 0.30 0.81 0.41 -0.55 8.40 9.37 3mc1A1 ASP 128 HA 0.19 0.08 0.55 -0.75 4.63 4.69 3mc1A1 ASP 128 HB2 0.30 0.10 0.10 -0.04 2.71 3.18 3mc1A1 ASP 128 HB3 0.25 -0.03 -0.01 -0.04 2.70 2.87 3mc1A1 ALA 129 H 0.27 0.25 0.12 -0.55 8.40 8.50 3mc1A1 ALA 129 HA 0.11 0.10 0.40 -0.75 4.34 4.20 3mc1A1 ALA 129 HB3 0.09 0.04 -0.08 -0.04 1.41 1.42 3mc1A1 ILE 130 H 0.06 0.26 0.03 -0.55 8.25 8.05 3mc1A1 ILE 130 HA -0.03 0.08 0.87 -0.75 4.18 4.34 3mc1A1 ILE 130 HB 0.01 0.00 0.12 -0.04 1.89 1.97 3mc1A1 ILE 130 HG12 -0.22 0.01 -0.09 -0.04 1.49 1.15 3mc1A1 ILE 130 HG13 0.04 0.02 -0.47 -0.04 1.21 0.75 3mc1A1 ILE 130 HG23 -0.03 -0.03 -0.23 -0.04 0.93 0.60 3mc1A1 ILE 130 HD13 0.01 0.01 -0.08 -0.04 0.88 0.77 3mc1A1 VAL 131 H 0.03 0.84 0.18 -0.55 8.24 8.74 3mc1A1 VAL 131 HA 0.07 0.09 0.97 -0.75 4.13 4.50 3mc1A1 VAL 131 HB 0.06 0.04 0.22 -0.04 2.12 2.40 3mc1A1 VAL 131 HG13 0.17 0.01 -0.10 -0.04 0.97 1.01 3mc1A1 VAL 131 HG23 0.04 0.00 -0.14 -0.04 0.95 0.81 3mc1A1 GLY 132 H 0.04 0.11 0.14 -0.55 8.43 8.17 3mc1A1 GLY 132 HA2 0.03 0.34 0.92 -0.51 4.01 4.78 3mc1A1 GLY 132 HA3 0.02 -0.02 0.22 -0.51 4.01 3.71 3mc1A1 SER 133 H -0.01 0.42 -0.16 -0.55 8.46 8.17 3mc1A1 SER 133 HA -0.03 0.22 0.59 -0.75 4.49 4.51 3mc1A1 SER 133 HB2 -0.04 0.04 0.30 -0.04 3.95 4.21 3mc1A1 SER 133 HB3 -0.02 0.02 0.18 -0.04 3.93 4.06 3mc1A1 SER 134 H -0.06 0.39 0.30 -0.55 8.46 8.54 3mc1A1 SER 134 HA -0.07 0.13 0.79 -0.75 4.49 4.58 3mc1A1 SER 134 HB2 -0.06 -0.02 0.12 -0.04 3.95 3.94 3mc1A1 SER 134 HB3 -0.08 0.17 0.12 -0.04 3.93 4.10 3mc1A1 LEU 135 H -0.09 0.19 0.18 -0.55 8.37 8.10 3mc1A1 LEU 135 HA -0.08 0.08 0.37 -0.75 4.35 3.96 3mc1A1 LEU 135 HB2 -0.07 -0.00 0.13 -0.04 1.64 1.66 3mc1A1 LEU 135 HB3 -0.05 0.09 0.04 -0.04 1.64 1.67 3mc1A1 LEU 135 HG -0.22 -0.10 0.12 -0.04 1.64 1.41 3mc1A1 LEU 135 HD13 -0.12 0.03 0.03 -0.04 0.93 0.83 3mc1A1 LEU 135 HD23 -0.35 0.01 0.05 -0.04 0.89 0.56 3mc1A1 ASP 136 H -0.05 0.00 -0.36 -0.55 8.40 7.45 3mc1A1 ASP 136 HA -0.02 0.20 0.54 -0.75 4.63 4.60 3mc1A1 ASP 136 HB2 -0.03 0.07 0.12 -0.04 2.71 2.83 3mc1A1 ASP 136 HB3 -0.03 0.03 0.05 -0.04 2.70 2.72 3mc1A1 GLY 137 H -0.04 0.70 -0.33 -0.55 8.43 8.21 3mc1A1 GLY 137 HA2 -0.04 0.05 0.20 -0.51 4.01 3.72 3mc1A1 GLY 137 HA3 -0.03 0.09 0.33 -0.51 4.01 3.89 3mc1A1 LYS 138 H -0.05 -0.00 -0.44 -0.55 8.42 7.38 3mc1A1 LYS 138 HA -0.04 0.12 0.39 -0.75 4.32 4.04 3mc1A1 LYS 138 HB2 -0.06 -0.09 0.03 -0.04 1.87 1.71 3mc1A1 LYS 138 HB3 -0.05 0.06 -0.01 -0.04 1.79 1.75 3mc1A1 LYS 138 HG2 -0.03 0.05 -0.01 -0.04 1.46 1.43 3mc1A1 LYS 138 HG3 -0.04 -0.03 -0.06 -0.04 1.46 1.28 3mc1A1 LYS 138 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 3mc1A1 LYS 138 HD3 -0.04 0.03 -0.01 -0.04 1.68 1.63 3mc1A1 LYS 138 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 3mc1A1 LYS 138 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 3mc1A1 LEU 139 H -0.07 0.00 -0.21 -0.55 8.37 7.55 3mc1A1 LEU 139 HA -0.07 0.17 0.74 -0.75 4.35 4.45 3mc1A1 LEU 139 HB2 -0.16 0.07 -0.06 -0.04 1.64 1.44 3mc1A1 LEU 139 HB3 -0.12 -0.15 0.16 -0.04 1.64 1.48 3mc1A1 LEU 139 HG -0.07 0.00 -0.27 -0.04 1.64 1.26 3mc1A1 LEU 139 HD13 -0.10 0.04 -0.14 -0.04 0.93 0.69 3mc1A1 LEU 139 HD23 -0.34 0.02 -0.05 -0.04 0.89 0.48 3mc1A1 SER 140 H -0.04 0.02 0.05 -0.55 8.46 7.95 3mc1A1 SER 140 HA -0.03 0.16 0.54 -0.75 4.49 4.41 3mc1A1 SER 140 HB2 -0.04 -0.02 0.10 -0.04 3.95 3.95 3mc1A1 SER 140 HB3 -0.04 0.01 -0.18 -0.04 3.93 3.68 3mc1A1 THR 141 H -0.03 0.04 0.15 -0.55 8.28 7.89 3mc1A1 THR 141 HA -0.04 0.13 0.55 -0.75 4.39 4.27 3mc1A1 THR 141 HB -0.01 -0.01 0.13 -0.04 4.32 4.39 3mc1A1 THR 141 HG23 -0.03 0.04 0.07 -0.04 1.22 1.26 3mc1A1 LYS 142 H -0.00 0.15 0.16 -0.55 8.42 8.17 3mc1A1 LYS 142 HA 0.02 0.10 0.24 -0.75 4.32 3.92 3mc1A1 LYS 142 HB2 0.04 -0.06 0.05 -0.04 1.87 1.86 3mc1A1 LYS 142 HB3 0.05 0.04 0.08 -0.04 1.79 1.92 3mc1A1 LYS 142 HG2 0.06 -0.03 -0.19 -0.04 1.46 1.25 3mc1A1 LYS 142 HG3 0.03 0.07 -0.18 -0.04 1.46 1.34 3mc1A1 LYS 142 HD2 0.04 0.13 -0.08 -0.04 1.69 1.73 3mc1A1 LYS 142 HD3 0.03 -0.00 -0.12 -0.04 1.68 1.55 3mc1A1 LYS 142 HE2 0.04 -0.04 0.04 -0.04 2.99 2.99 3mc1A1 LYS 142 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 3mc1A1 GLU 143 H 0.02 0.04 -0.16 -0.55 8.60 7.95 3mc1A1 GLU 143 HA 0.01 0.27 0.37 -0.75 4.29 4.19 3mc1A1 GLU 143 HB2 0.01 0.05 0.05 -0.04 2.09 2.16 3mc1A1 GLU 143 HB3 0.01 -0.14 0.04 -0.04 1.99 1.85 3mc1A1 GLU 143 HG2 0.01 -0.00 -0.47 -0.04 2.34 1.84 3mc1A1 GLU 143 HG3 0.01 0.15 -0.09 -0.04 2.34 2.36 3mc1A1 ASP 144 H 0.01 -0.02 -0.33 -0.55 8.40 7.50 3mc1A1 ASP 144 HA 0.02 0.16 0.38 -0.75 4.63 4.43 3mc1A1 ASP 144 HB2 -0.01 -0.09 0.05 -0.04 2.71 2.62 3mc1A1 ASP 144 HB3 -0.01 0.05 0.02 -0.04 2.70 2.71 3mc1A1 VAL 145 H 0.02 0.44 -0.31 -0.55 8.24 7.84 3mc1A1 VAL 145 HA 0.08 0.06 0.36 -0.75 4.13 3.88 3mc1A1 VAL 145 HB 0.03 -0.01 -0.21 -0.04 2.12 1.90 3mc1A1 VAL 145 HG13 0.06 0.02 -0.25 -0.04 0.97 0.76 3mc1A1 VAL 145 HG23 0.01 0.03 -0.39 -0.04 0.95 0.55 3mc1A1 ILE 146 H 0.03 0.51 -0.21 -0.55 8.25 8.03 3mc1A1 ILE 146 HA 0.03 0.01 0.32 -0.75 4.18 3.79 3mc1A1 ILE 146 HB 0.01 0.10 0.04 -0.04 1.89 1.99 3mc1A1 ILE 146 HG12 0.02 -0.01 -0.13 -0.04 1.49 1.33 3mc1A1 ILE 146 HG13 0.02 -0.05 -0.08 -0.04 1.21 1.07 3mc1A1 ILE 146 HG23 -0.00 0.02 -0.24 -0.04 0.93 0.66 3mc1A1 ILE 146 HD13 0.01 -0.03 -0.32 -0.04 0.88 0.50 3mc1A1 ARG 147 H 0.03 0.40 -0.25 -0.55 8.46 8.10 3mc1A1 ARG 147 HA 0.01 0.09 0.32 -0.75 4.34 4.01 3mc1A1 ARG 147 HB2 0.02 0.09 0.09 -0.04 1.90 2.07 3mc1A1 ARG 147 HB3 0.05 -0.03 0.06 -0.04 1.80 1.85 3mc1A1 ARG 147 HG2 0.04 -0.00 -0.11 -0.04 1.67 1.55 3mc1A1 ARG 147 HG3 0.01 0.04 0.04 -0.04 1.67 1.72 3mc1A1 ARG 147 HD2 0.03 -0.07 -0.04 -0.04 3.22 3.09 3mc1A1 ARG 147 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 3mc1A1 TYR 148 H 0.15 0.31 -0.33 -0.55 8.29 7.88 3mc1A1 TYR 148 HA -0.01 0.03 0.45 -0.75 4.56 4.27 3mc1A1 TYR 148 HB2 -0.01 0.00 0.09 -0.04 3.06 3.10 3mc1A1 TYR 148 HB3 -0.00 0.05 0.06 -0.04 2.98 3.04 3mc1A1 TYR 148 HD2 -0.00 0.02 -0.06 -0.04 7.15 7.07 3mc1A1 TYR 148 HE2 -0.00 -0.02 -0.04 -0.04 6.85 6.75 3mc1A1 ALA 149 H 0.06 0.55 -0.26 -0.55 8.40 8.20 3mc1A1 ALA 149 HA -0.10 -0.06 0.24 -0.75 4.34 3.67 3mc1A1 ALA 149 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 3mc1A1 GLU 151 HA -0.07 -0.09 0.34 -0.75 4.29 3.72 3mc1A1 GLU 151 HB2 -0.10 0.04 0.15 -0.04 2.09 2.14 3mc1A1 GLU 151 HB3 -0.06 -0.10 -0.02 -0.04 1.99 1.77 3mc1A1 GLU 151 HG2 -0.01 -0.09 0.08 -0.04 2.34 2.27 3mc1A1 GLU 151 HG3 -0.01 0.30 0.16 -0.04 2.34 2.75 3mc1A1 SER 152 H -0.29 0.76 -0.74 -0.55 8.46 7.65 3mc1A1 SER 152 HA -0.20 -0.03 0.41 -0.75 4.49 3.92 3mc1A1 SER 152 HB2 -0.25 0.10 0.10 -0.04 3.95 3.85 3mc1A1 SER 152 HB3 -0.20 -0.11 0.01 -0.04 3.93 3.59 3mc1A1 LEU 153 H -0.13 0.49 0.19 -0.55 8.37 8.36 3mc1A1 LEU 153 HA -0.04 0.15 0.78 -0.75 4.35 4.48 3mc1A1 LEU 153 HB2 -0.17 0.07 -0.04 -0.04 1.64 1.46 3mc1A1 LEU 153 HB3 -0.09 -0.03 0.03 -0.04 1.64 1.51 3mc1A1 LEU 153 HG -0.03 -0.04 -0.18 -0.04 1.64 1.35 3mc1A1 LEU 153 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.83 3mc1A1 LEU 153 HD23 0.10 0.01 -0.07 -0.04 0.89 0.88 3mc1A1 ASN 154 H -0.10 0.25 -0.42 -0.55 8.53 7.72 3mc1A1 ASN 154 HA -0.08 0.05 0.24 -0.75 4.76 4.22 3mc1A1 ASN 154 HB2 -0.04 0.01 -0.15 -0.04 2.88 2.67 3mc1A1 ASN 154 HB3 -0.04 0.14 0.05 -0.04 2.79 2.90 3mc1A1 ASN 154 HD21 -0.01 -0.07 0.02 -0.04 7.03 6.93 3mc1A1 ASN 154 HD22 -0.01 0.03 0.07 -0.04 7.74 7.79 3mc1A1 ILE 155 H -0.17 0.13 -0.26 -0.55 8.25 7.40 3mc1A1 ILE 155 HA -0.28 0.12 0.61 -0.75 4.18 3.88 3mc1A1 ILE 155 HB -0.23 0.01 -0.16 -0.04 1.89 1.47 3mc1A1 ILE 155 HG12 -1.54 0.06 -0.20 -0.04 1.49 -0.23 3mc1A1 ILE 155 HG13 -0.44 -0.10 -0.43 -0.04 1.21 0.20 3mc1A1 ILE 155 HG23 -0.26 0.02 -0.26 -0.04 0.93 0.39 3mc1A1 ILE 155 HD13 -0.34 -0.01 -0.16 -0.04 0.88 0.33 3mc1A1 LYS 156 H -0.05 0.14 0.10 -0.55 8.42 8.06 3mc1A1 LYS 156 HA -0.03 0.19 0.72 -0.75 4.32 4.44 3mc1A1 LYS 156 HB2 0.02 -0.01 0.05 -0.04 1.87 1.89 3mc1A1 LYS 156 HB3 0.00 -0.07 0.06 -0.04 1.79 1.75 3mc1A1 LYS 156 HG2 -0.01 0.09 -0.06 -0.04 1.46 1.44 3mc1A1 LYS 156 HG3 0.01 -0.00 -0.01 -0.04 1.46 1.41 3mc1A1 LYS 156 HD2 -0.01 -0.04 -0.00 -0.04 1.69 1.59 3mc1A1 LYS 156 HD3 -0.02 0.09 -0.22 -0.04 1.68 1.49 3mc1A1 LYS 156 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 3mc1A1 LYS 156 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 3mc1A1 SER 157 H -0.01 0.15 0.14 -0.55 8.46 8.20 3mc1A1 SER 157 HA -0.02 0.14 0.33 -0.75 4.49 4.19 3mc1A1 SER 157 HB2 -0.00 -0.15 0.13 -0.04 3.95 3.88 3mc1A1 SER 157 HB3 -0.01 0.35 0.16 -0.04 3.93 4.39 3mc1A1 ASP 158 H 0.02 -0.02 -0.31 -0.55 8.40 7.53 3mc1A1 ASP 158 HA 0.03 0.25 0.74 -0.75 4.63 4.89 3mc1A1 ASP 158 HB2 0.04 0.04 0.16 -0.04 2.71 2.92 3mc1A1 ASP 158 HB3 0.02 -0.03 0.05 -0.04 2.70 2.70 3mc1A1 ASP 159 H 0.05 0.50 -0.39 -0.55 8.40 8.01 3mc1A1 ASP 159 HA 0.21 0.23 0.97 -0.75 4.63 5.29 3mc1A1 ASP 159 HB2 0.11 -0.04 -0.08 -0.04 2.71 2.66 3mc1A1 ASP 159 HB3 0.13 0.01 0.13 -0.04 2.70 2.93 3mc1A1 ALA 160 H 0.02 0.38 -0.01 -0.55 8.40 8.25 3mc1A1 ALA 160 HA 0.14 0.33 0.73 -0.75 4.34 4.78 3mc1A1 ALA 160 HB3 0.05 -0.00 -0.16 -0.04 1.41 1.26 3mc1A1 ILE 161 H -0.13 0.37 0.18 -0.55 8.25 8.13 3mc1A1 ILE 161 HA -0.19 0.34 0.72 -0.75 4.18 4.29 3mc1A1 ILE 161 HB -0.32 -0.04 -0.01 -0.04 1.89 1.48 3mc1A1 ILE 161 HG12 -0.34 0.12 0.08 -0.04 1.49 1.31 3mc1A1 ILE 161 HG13 -0.29 -0.04 0.05 -0.04 1.21 0.89 3mc1A1 ILE 161 HG23 -0.86 0.01 -0.22 -0.04 0.93 -0.17 3mc1A1 ILE 161 HD13 -0.30 -0.02 -0.08 -0.04 0.88 0.44 3mc1A1 ILE 163 HA -0.09 0.03 0.42 -0.75 4.18 3.78 3mc1A1 ILE 163 HB -0.37 0.05 0.20 -0.04 1.89 1.73 3mc1A1 ILE 163 HG12 -0.43 -0.02 -0.10 -0.04 1.49 0.90 3mc1A1 ILE 163 HG13 -0.17 -0.06 -0.02 -0.04 1.21 0.92 3mc1A1 ILE 163 HG23 0.08 -0.04 -0.17 -0.04 0.93 0.75 3mc1A1 ILE 163 HD13 -0.36 0.03 -0.28 -0.04 0.88 0.23 3mc1A1 GLY 164 H -0.03 0.55 0.34 -0.55 8.43 8.75 3mc1A1 GLY 164 HA2 0.04 0.06 0.68 -0.51 4.01 4.28 3mc1A1 GLY 164 HA3 0.02 -0.04 0.32 -0.51 4.01 3.79 3mc1A1 ASP 165 H 0.03 0.09 0.17 -0.55 8.40 8.15 3mc1A1 ASP 165 HA -0.10 0.25 1.08 -0.75 4.63 5.11 3mc1A1 ASP 165 HB2 -0.10 -0.14 0.23 -0.04 2.71 2.66 3mc1A1 ASP 165 HB3 -0.16 0.19 0.03 -0.04 2.70 2.72 3mc1A1 ARG 166 H 0.04 0.02 0.10 -0.55 8.46 8.07 3mc1A1 ARG 166 HA -0.01 0.29 0.97 -0.75 4.34 4.84 3mc1A1 ARG 166 HB2 0.20 -0.10 0.04 -0.04 1.90 2.00 3mc1A1 ARG 166 HB3 0.12 0.00 0.12 -0.04 1.80 2.00 3mc1A1 ARG 166 HG2 0.14 -0.15 -0.16 -0.04 1.67 1.46 3mc1A1 ARG 166 HG3 0.21 0.15 0.02 -0.04 1.67 2.01 3mc1A1 ARG 166 HD2 0.10 0.04 -0.40 -0.04 3.22 2.92 3mc1A1 ARG 166 HD3 0.21 0.08 -0.28 -0.04 3.22 3.18 3mc1A1 GLU 167 H -0.19 0.25 0.12 -0.55 8.60 8.23 3mc1A1 GLU 167 HA -0.14 0.13 0.36 -0.75 4.29 3.89 3mc1A1 GLU 167 HB2 -0.22 0.11 0.08 -0.04 2.09 2.02 3mc1A1 GLU 167 HB3 -0.21 0.09 0.08 -0.04 1.99 1.90 3mc1A1 GLU 167 HG2 -0.70 -0.09 0.10 -0.04 2.34 1.61 3mc1A1 GLU 167 HG3 -0.89 0.01 -0.18 -0.04 2.34 1.23 3mc1A1 TYR 168 H -0.32 0.07 -0.28 -0.55 8.29 7.21 3mc1A1 TYR 168 HA -0.02 0.12 0.38 -0.75 4.56 4.29 3mc1A1 TYR 168 HB2 -0.01 -0.02 -0.04 -0.04 3.06 2.95 3mc1A1 TYR 168 HB3 -0.02 -0.02 0.02 -0.04 2.98 2.93 3mc1A1 TYR 168 HD2 -0.02 -0.02 0.00 -0.04 7.15 7.07 3mc1A1 TYR 168 HE2 -0.03 0.09 0.00 -0.04 6.85 6.88 3mc1A1 ASP 169 H 0.07 0.19 -0.37 -0.55 8.40 7.75 3mc1A1 ASP 169 HA 0.05 0.10 0.41 -0.75 4.63 4.43 3mc1A1 ASP 169 HB2 0.01 0.14 0.04 -0.04 2.71 2.85 3mc1A1 ASP 169 HB3 0.02 0.18 -0.11 -0.04 2.70 2.74 3mc1A1 VAL 170 H -0.03 0.21 -0.22 -0.55 8.24 7.65 3mc1A1 VAL 170 HA -0.03 0.08 0.30 -0.75 4.13 3.73 3mc1A1 VAL 170 HB -0.07 0.09 0.06 -0.04 2.12 2.16 3mc1A1 VAL 170 HG13 -0.06 -0.01 -0.44 -0.04 0.97 0.43 3mc1A1 VAL 170 HG23 -0.06 0.01 -0.07 -0.04 0.95 0.78 3mc1A1 ILE 171 H -0.03 0.57 -0.08 -0.55 8.25 8.16 3mc1A1 ILE 171 HA -0.02 0.12 0.39 -0.75 4.18 3.91 3mc1A1 ILE 171 HB 0.02 -0.05 0.11 -0.04 1.89 1.92 3mc1A1 ILE 171 HG12 -0.05 0.08 0.05 -0.04 1.49 1.52 3mc1A1 ILE 171 HG13 -0.07 0.14 0.11 -0.04 1.21 1.34 3mc1A1 ILE 171 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.81 3mc1A1 ILE 171 HD13 -0.09 -0.05 -0.08 -0.04 0.88 0.62 3mc1A1 GLY 172 H 0.02 0.49 -0.30 -0.55 8.43 8.10 3mc1A1 GLY 172 HA2 0.01 -0.08 0.30 -0.51 4.01 3.73 3mc1A1 GLY 172 HA3 0.02 -0.03 0.08 -0.51 4.01 3.58 3mc1A1 ALA 173 H -0.00 0.41 -0.40 -0.55 8.40 7.86 3mc1A1 ALA 173 HA -0.01 0.05 0.34 -0.75 4.34 3.96 3mc1A1 ALA 173 HB3 -0.02 0.05 -0.06 -0.04 1.41 1.34 3mc1A1 LEU 174 H -0.02 0.64 -0.03 -0.55 8.37 8.42 3mc1A1 LEU 174 HA -0.02 0.08 0.39 -0.75 4.35 4.05 3mc1A1 LEU 174 HB2 -0.02 0.03 0.16 -0.04 1.64 1.77 3mc1A1 LEU 174 HB3 -0.02 -0.05 0.02 -0.04 1.64 1.54 3mc1A1 LEU 174 HG -0.03 0.19 0.04 -0.04 1.64 1.80 3mc1A1 LEU 174 HD13 -0.04 -0.04 -0.07 -0.04 0.93 0.75 3mc1A1 LEU 174 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.82 3mc1A1 LYS 175 H -0.01 0.54 -0.24 -0.55 8.42 8.15 3mc1A1 LYS 175 HA -0.01 0.02 0.37 -0.75 4.32 3.95 3mc1A1 LYS 175 HB2 0.00 0.06 0.06 -0.04 1.87 1.95 3mc1A1 LYS 175 HB3 -0.00 -0.07 0.08 -0.04 1.79 1.76 3mc1A1 LYS 175 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 3mc1A1 LYS 175 HG3 -0.00 0.31 0.08 -0.04 1.46 1.80 3mc1A1 LYS 175 HD2 0.01 -0.13 -0.06 -0.04 1.69 1.46 3mc1A1 LYS 175 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.61 3mc1A1 LYS 175 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.97 3mc1A1 LYS 175 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.92 3mc1A1 ASN 176 H -0.01 0.41 -0.72 -0.55 8.53 7.67 3mc1A1 ASN 176 HA -0.01 0.10 0.79 -0.75 4.76 4.89 3mc1A1 ASN 176 HB2 -0.01 0.10 0.05 -0.04 2.88 2.98 3mc1A1 ASN 176 HB3 -0.01 -0.01 0.05 -0.04 2.79 2.77 3mc1A1 ASN 176 HD21 0.01 0.16 0.09 -0.04 7.03 7.25 3mc1A1 ASN 176 HD22 0.00 0.42 0.02 -0.04 7.74 8.14 3mc1A1 ASN 177 H -0.01 0.51 -0.16 -0.55 8.53 8.32 3mc1A1 ASN 177 HA -0.01 0.02 0.34 -0.75 4.76 4.35 3mc1A1 ASN 177 HB2 -0.01 0.13 -0.12 -0.04 2.88 2.83 3mc1A1 ASN 177 HB3 -0.01 -0.06 0.21 -0.04 2.79 2.89 3mc1A1 ASN 177 HD21 -0.01 -0.05 -0.07 -0.04 7.03 6.86 3mc1A1 ASN 177 HD22 -0.01 0.01 -0.16 -0.04 7.74 7.55 3mc1A1 LEU 178 H -0.02 0.52 -0.14 -0.55 8.37 8.18 3mc1A1 LEU 178 HA -0.03 0.37 1.04 -0.75 4.35 4.97 3mc1A1 LEU 178 HB2 -0.03 -0.16 -0.03 -0.04 1.64 1.38 3mc1A1 LEU 178 HB3 -0.06 0.07 -0.04 -0.04 1.64 1.56 3mc1A1 LEU 178 HG -0.03 0.09 -0.27 -0.04 1.64 1.39 3mc1A1 LEU 178 HD13 -0.03 -0.05 -0.18 -0.04 0.93 0.63 3mc1A1 LEU 178 HD23 -0.04 0.06 -0.11 -0.04 0.89 0.76 3mc1A1 PRO 179 HA 0.05 0.02 0.53 -0.51 4.44 4.52 3mc1A1 PRO 179 HB2 0.24 -0.02 0.00 -0.04 2.28 2.46 3mc1A1 PRO 179 HB3 0.10 0.04 0.10 -0.04 2.02 2.22 3mc1A1 PRO 179 HG2 -0.19 -0.10 0.10 -0.04 2.03 1.81 3mc1A1 PRO 179 HG3 -0.13 0.09 0.07 -0.04 2.03 2.03 3mc1A1 PRO 179 HD2 -0.09 0.39 0.45 -0.04 3.68 4.39 3mc1A1 PRO 179 HD3 -0.03 0.16 0.23 -0.04 3.65 3.97 3mc1A1 SER 180 H 0.12 0.11 0.23 -0.55 8.46 8.38 3mc1A1 SER 180 HA -0.03 0.25 0.93 -0.75 4.49 4.89 3mc1A1 SER 180 HB2 -0.01 -0.05 -0.10 -0.04 3.95 3.75 3mc1A1 SER 180 HB3 -0.01 0.16 -0.16 -0.04 3.93 3.88 3mc1A1 ILE 181 H -0.04 0.32 0.15 -0.55 8.25 8.13 3mc1A1 ILE 181 HA 0.14 0.19 0.89 -0.75 4.18 4.65 3mc1A1 ILE 181 HB -0.09 -0.00 0.10 -0.04 1.89 1.86 3mc1A1 ILE 181 HG12 -0.25 0.04 -0.19 -0.04 1.49 1.04 3mc1A1 ILE 181 HG13 -0.24 -0.00 -0.25 -0.04 1.21 0.68 3mc1A1 ILE 181 HG23 0.01 -0.02 -0.28 -0.04 0.93 0.59 3mc1A1 ILE 181 HD13 -0.21 0.02 -0.20 -0.04 0.88 0.45 3mc1A1 GLY 182 H 0.02 0.93 0.35 -0.55 8.43 9.18 3mc1A1 GLY 182 HA2 -0.04 0.34 0.93 -0.51 4.01 4.73 3mc1A1 GLY 182 HA3 -0.05 -0.06 0.31 -0.51 4.01 3.70 3mc1A1 VAL 183 H -0.13 0.51 0.38 -0.55 8.24 8.45 3mc1A1 VAL 183 HA -0.09 0.28 1.02 -0.75 4.13 4.58 3mc1A1 VAL 183 HB -0.64 -0.13 -0.04 -0.04 2.12 1.27 3mc1A1 VAL 183 HG13 -0.02 0.04 -0.21 -0.04 0.97 0.74 3mc1A1 VAL 183 HG23 -0.63 -0.01 -0.13 -0.04 0.95 0.14 3mc1A1 THR 184 H -0.07 0.52 0.32 -0.55 8.28 8.50 3mc1A1 THR 184 HA -0.11 0.30 0.87 -0.75 4.39 4.70 3mc1A1 THR 184 HB 0.01 -0.01 0.17 -0.04 4.32 4.45 3mc1A1 THR 184 HG23 0.07 -0.00 -0.24 -0.04 1.22 1.01 3mc1A1 TYR 185 H -0.41 0.04 -0.13 -0.55 8.29 7.24 3mc1A1 TYR 185 HA -0.12 0.17 0.65 -0.75 4.56 4.50 3mc1A1 TYR 185 HB2 -0.21 -0.01 0.15 -0.04 3.06 2.95 3mc1A1 TYR 185 HB3 -0.12 0.12 0.04 -0.04 2.98 2.98 3mc1A1 TYR 185 HD2 -0.63 -0.05 -0.39 -0.04 7.15 6.04 3mc1A1 TYR 185 HE2 -0.44 0.04 -0.29 -0.04 6.85 6.12 3mc1A1 GLY 186 H -0.40 0.02 -0.57 -0.55 8.43 6.93 3mc1A1 GLY 186 HA2 -0.36 0.10 0.70 -0.51 4.01 3.94 3mc1A1 GLY 186 HA3 -0.28 0.10 0.44 -0.51 4.01 3.75 3mc1A1 PHE 187 H 0.09 0.09 0.13 -0.55 8.34 8.10 3mc1A1 PHE 187 HA 0.05 0.25 0.87 -0.75 4.62 5.03 3mc1A1 PHE 187 HB2 0.06 0.05 0.09 -0.04 3.15 3.31 3mc1A1 PHE 187 HB3 0.06 0.05 0.16 -0.04 3.06 3.28 3mc1A1 PHE 187 HD2 0.09 0.02 -0.00 -0.04 7.28 7.36 3mc1A1 PHE 187 HE2 0.14 -0.07 0.06 -0.04 7.38 7.47 3mc1A1 PHE 187 HZ 0.11 -0.20 0.05 -0.04 7.32 7.23 3mc1A1 GLY 188 H -0.02 0.12 -0.09 -0.55 8.43 7.89 3mc1A1 GLY 188 HA2 0.04 0.09 0.95 -0.51 4.01 4.58 3mc1A1 GLY 188 HA3 0.00 0.35 0.47 -0.51 4.01 4.32 3mc1A1 SER 189 H -0.01 0.04 0.19 -0.55 8.46 8.14 3mc1A1 SER 189 HA 0.02 0.34 0.91 -0.75 4.49 5.00 3mc1A1 SER 189 HB2 0.04 -0.01 0.15 -0.04 3.95 4.10 3mc1A1 SER 189 HB3 0.02 0.15 0.04 -0.04 3.93 4.10 3mc1A1 TYR 190 H 0.14 0.24 0.16 -0.55 8.29 8.27 3mc1A1 TYR 190 HA -0.03 0.12 0.34 -0.75 4.56 4.24 3mc1A1 TYR 190 HB2 -0.02 0.06 0.09 -0.04 3.06 3.16 3mc1A1 TYR 190 HB3 -0.02 -0.05 0.14 -0.04 2.98 3.01 3mc1A1 TYR 190 HD2 -0.02 -0.03 -0.14 -0.04 7.15 6.92 3mc1A1 TYR 190 HE2 -0.02 0.05 -0.08 -0.04 6.85 6.77 3mc1A1 GLU 191 H 0.13 0.10 -0.11 -0.55 8.60 8.18 3mc1A1 GLU 191 HA -0.07 0.12 0.36 -0.75 4.29 3.95 3mc1A1 GLU 191 HB2 0.03 -0.06 0.05 -0.04 2.09 2.07 3mc1A1 GLU 191 HB3 0.01 0.09 -0.03 -0.04 1.99 2.01 3mc1A1 GLU 191 HG2 0.06 0.07 0.01 -0.04 2.34 2.44 3mc1A1 GLU 191 HG3 0.14 0.06 0.02 -0.04 2.34 2.51 3mc1A1 GLU 192 H -0.04 0.01 -0.31 -0.55 8.60 7.70 3mc1A1 GLU 192 HA -0.08 0.11 0.41 -0.75 4.29 3.99 3mc1A1 GLU 192 HB2 -0.04 0.01 0.15 -0.04 2.09 2.17 3mc1A1 GLU 192 HB3 -0.06 0.06 0.20 -0.04 1.99 2.15 3mc1A1 GLU 192 HG2 -0.12 -0.03 -0.18 -0.04 2.34 1.97 3mc1A1 GLU 192 HG3 -0.10 0.08 0.08 -0.04 2.34 2.35 3mc1A1 LEU 193 H -0.14 0.53 -0.20 -0.55 8.37 8.03 3mc1A1 LEU 193 HA -0.13 -0.02 0.38 -0.75 4.35 3.83 3mc1A1 LEU 193 HB2 -0.19 0.12 0.04 -0.04 1.64 1.57 3mc1A1 LEU 193 HB3 -0.13 -0.02 -0.08 -0.04 1.64 1.37 3mc1A1 LEU 193 HG -0.08 -0.03 -0.14 -0.04 1.64 1.35 3mc1A1 LEU 193 HD13 -0.07 0.03 -0.32 -0.04 0.93 0.52 3mc1A1 LEU 193 HD23 -0.07 -0.04 -0.44 -0.04 0.89 0.30 3mc1A1 LYS 194 H -0.35 0.61 -0.05 -0.55 8.42 8.07 3mc1A1 LYS 194 HA -0.25 0.12 0.40 -0.75 4.32 3.83 3mc1A1 LYS 194 HB2 -0.80 -0.00 0.04 -0.04 1.87 1.06 3mc1A1 LYS 194 HB3 -0.31 -0.02 0.11 -0.04 1.79 1.54 3mc1A1 LYS 194 HG2 -0.12 0.04 -0.24 -0.04 1.46 1.09 3mc1A1 LYS 194 HG3 -0.16 0.04 -0.02 -0.04 1.46 1.28 3mc1A1 LYS 194 HD2 0.07 -0.04 -0.06 -0.04 1.69 1.63 3mc1A1 LYS 194 HD3 -0.02 -0.04 -0.06 -0.04 1.68 1.52 3mc1A1 LYS 194 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.89 3mc1A1 LYS 194 HE3 0.02 0.03 -0.05 -0.04 2.99 2.95 3mc1A1 ASN 195 H -0.14 0.50 -0.14 -0.55 8.53 8.20 3mc1A1 ASN 195 HA -0.08 0.10 0.44 -0.75 4.76 4.47 3mc1A1 ASN 195 HB2 -0.08 0.06 0.09 -0.04 2.88 2.91 3mc1A1 ASN 195 HB3 -0.07 -0.02 0.06 -0.04 2.79 2.72 3mc1A1 ASN 195 HD21 -0.03 -0.09 -0.01 -0.04 7.03 6.86 3mc1A1 ASN 195 HD22 -0.05 -0.01 -0.05 -0.04 7.74 7.58 3mc1A1 ALA 196 H -0.12 0.15 -0.57 -0.55 8.40 7.32 3mc1A1 ALA 196 HA -0.09 0.07 0.58 -0.75 4.34 4.14 3mc1A1 ALA 196 HB3 -0.12 -0.00 0.14 -0.04 1.41 1.39 3mc1A1 GLY 197 H -0.11 0.25 -0.30 -0.55 8.43 7.72 3mc1A1 GLY 197 HA2 -0.08 0.09 0.22 -0.51 4.01 3.72 3mc1A1 GLY 197 HA3 -0.07 0.14 0.75 -0.51 4.01 4.32 3mc1A1 ALA 198 H -0.11 0.36 0.09 -0.55 8.40 8.20 3mc1A1 ALA 198 HA -0.06 -0.07 0.28 -0.75 4.34 3.73 3mc1A1 ALA 198 HB3 -0.09 -0.03 -0.07 -0.04 1.41 1.19 3mc1A1 ASN 199 H -0.04 0.05 0.28 -0.55 8.53 8.29 3mc1A1 ASN 199 HA -0.28 0.14 0.64 -0.75 4.76 4.50 3mc1A1 ASN 199 HB2 0.08 -0.06 0.30 -0.04 2.88 3.16 3mc1A1 ASN 199 HB3 -0.51 0.03 0.16 -0.04 2.79 2.43 3mc1A1 ASN 199 HD21 -0.07 0.01 0.03 -0.04 7.03 6.96 3mc1A1 ASN 199 HD22 -0.15 -0.01 0.08 -0.04 7.74 7.62 3mc1A1 TYR 200 H 0.04 0.20 0.07 -0.55 8.29 8.05 3mc1A1 TYR 200 HA -0.01 0.13 0.63 -0.75 4.56 4.56 3mc1A1 TYR 200 HB2 -0.04 -0.14 0.04 -0.04 3.06 2.88 3mc1A1 TYR 200 HB3 -0.01 -0.02 0.01 -0.04 2.98 2.92 3mc1A1 TYR 200 HD2 -0.03 0.21 -0.12 -0.04 7.15 7.17 3mc1A1 TYR 200 HE2 -0.03 -0.05 -0.05 -0.04 6.85 6.68 3mc1A1 ILE 201 H 0.10 0.26 0.09 -0.55 8.25 8.16 3mc1A1 ILE 201 HA 0.04 0.31 0.98 -0.75 4.18 4.77 3mc1A1 ILE 201 HB 0.14 -0.00 0.03 -0.04 1.89 2.01 3mc1A1 ILE 201 HG12 -0.07 0.00 -0.20 -0.04 1.49 1.18 3mc1A1 ILE 201 HG13 -0.05 -0.01 -0.68 -0.04 1.21 0.44 3mc1A1 ILE 201 HG23 0.10 -0.03 -0.21 -0.04 0.93 0.75 3mc1A1 ILE 201 HD13 -0.35 0.01 -0.19 -0.04 0.88 0.31 3mc1A1 VAL 202 H 0.04 0.73 0.33 -0.55 8.24 8.80 3mc1A1 VAL 202 HA 0.07 0.22 0.97 -0.75 4.13 4.64 3mc1A1 VAL 202 HB 0.07 -0.20 -0.04 -0.04 2.12 1.92 3mc1A1 VAL 202 HG13 0.06 0.06 -0.34 -0.04 0.97 0.71 3mc1A1 VAL 202 HG23 0.08 0.01 -0.16 -0.04 0.95 0.84 3mc1A1 ASN 203 H 0.06 0.18 0.16 -0.55 8.53 8.39 3mc1A1 ASN 203 HA 0.07 0.06 0.95 -0.75 4.76 5.09 3mc1A1 ASN 203 HB2 0.04 0.05 0.13 -0.04 2.88 3.06 3mc1A1 ASN 203 HB3 0.04 0.04 -0.00 -0.04 2.79 2.83 3mc1A1 ASN 203 HD21 0.01 0.05 0.02 -0.04 7.03 7.07 3mc1A1 ASN 203 HD22 0.01 0.03 0.00 -0.04 7.74 7.75 3mc1A1 SER 204 H 0.11 0.18 0.04 -0.55 8.46 8.24 3mc1A1 SER 204 HA 0.03 0.25 0.67 -0.75 4.49 4.68 3mc1A1 SER 204 HB2 -0.04 0.02 0.16 -0.04 3.95 4.04 3mc1A1 SER 204 HB3 0.01 0.18 -0.17 -0.04 3.93 3.91 3mc1A1 VAL 205 H -0.25 0.27 0.15 -0.55 8.24 7.86 3mc1A1 VAL 205 HA 0.02 0.15 0.40 -0.75 4.13 3.94 3mc1A1 VAL 205 HB -0.13 -0.01 0.09 -0.04 2.12 2.03 3mc1A1 VAL 205 HG13 -0.01 0.01 -0.24 -0.04 0.97 0.68 3mc1A1 VAL 205 HG23 -0.48 0.05 -0.00 -0.04 0.95 0.47 3mc1A1 ASP 206 H -0.03 0.08 -0.11 -0.55 8.40 7.79 3mc1A1 ASP 206 HA 0.03 0.17 0.46 -0.75 4.63 4.53 3mc1A1 ASP 206 HB2 -0.02 0.02 0.08 -0.04 2.71 2.75 3mc1A1 ASP 206 HB3 -0.01 -0.03 0.02 -0.04 2.70 2.64 3mc1A1 GLU 207 H 0.03 -0.01 -0.30 -0.55 8.60 7.78 3mc1A1 GLU 207 HA 0.04 0.12 0.40 -0.75 4.29 4.10 3mc1A1 GLU 207 HB2 0.06 -0.05 0.13 -0.04 2.09 2.19 3mc1A1 GLU 207 HB3 0.05 0.09 0.03 -0.04 1.99 2.12 3mc1A1 GLU 207 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 3mc1A1 GLU 207 HG3 0.04 -0.12 0.06 -0.04 2.34 2.28 3mc1A1 LEU 208 H 0.08 0.27 -0.38 -0.55 8.37 7.80 3mc1A1 LEU 208 HA 0.05 0.04 0.33 -0.75 4.35 4.02 3mc1A1 LEU 208 HB2 0.16 -0.06 0.02 -0.04 1.64 1.72 3mc1A1 LEU 208 HB3 0.12 0.17 0.16 -0.04 1.64 2.04 3mc1A1 LEU 208 HG 0.10 0.06 -0.24 -0.04 1.64 1.52 3mc1A1 LEU 208 HD13 0.02 0.00 -0.10 -0.04 0.93 0.81 3mc1A1 LEU 208 HD23 0.26 -0.01 -0.09 -0.04 0.89 1.00 3mc1A1 HIS 209 H 0.14 0.41 -0.18 -0.55 8.41 8.24 3mc1A1 HIS 209 HA -0.02 0.07 0.33 -0.75 4.63 4.25 3mc1A1 HIS 209 HB2 -0.00 -0.00 0.14 -0.04 3.26 3.36 3mc1A1 HIS 209 HB3 -0.00 0.08 0.18 -0.04 3.20 3.42 3mc1A1 HIS 209 HD2 0.01 -0.05 0.00 -0.04 6.97 6.88 3mc1A1 HIS 209 HE1 -0.02 0.03 -0.08 -0.04 7.75 7.64 3mc1A1 LYS 210 H 0.13 0.43 -0.14 -0.55 8.42 8.28 3mc1A1 LYS 210 HA 0.13 0.03 0.34 -0.75 4.32 4.07 3mc1A1 LYS 210 HB2 0.05 0.06 0.11 -0.04 1.87 2.05 3mc1A1 LYS 210 HB3 0.05 -0.01 0.00 -0.04 1.79 1.79 3mc1A1 LYS 210 HG2 0.03 -0.01 0.03 -0.04 1.46 1.46 3mc1A1 LYS 210 HG3 0.04 0.23 0.09 -0.04 1.46 1.78 3mc1A1 LYS 210 HD2 0.02 -0.07 -0.03 -0.04 1.69 1.58 3mc1A1 LYS 210 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 3mc1A1 LYS 210 HE2 -0.01 -0.07 -0.10 -0.04 2.99 2.77 3mc1A1 LYS 210 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.88 3mc1A1 LYS 211 H 0.03 0.46 -0.25 -0.55 8.42 8.11 3mc1A1 LYS 211 HA 0.01 0.01 0.30 -0.75 4.32 3.89 3mc1A1 LYS 211 HB2 0.03 0.02 0.05 -0.04 1.87 1.93 3mc1A1 LYS 211 HB3 -0.03 0.06 -0.00 -0.04 1.79 1.78 3mc1A1 LYS 211 HG2 0.02 -0.11 -0.14 -0.04 1.46 1.19 3mc1A1 LYS 211 HG3 -0.16 0.08 -0.20 -0.04 1.46 1.14 3mc1A1 LYS 211 HD2 0.05 0.05 -0.04 -0.04 1.69 1.71 3mc1A1 LYS 211 HD3 0.08 -0.06 -0.04 -0.04 1.68 1.61 3mc1A1 LYS 211 HE2 0.29 -0.14 -0.02 -0.04 2.99 3.07 3mc1A1 LYS 211 HE3 0.53 0.09 -0.05 -0.04 2.99 3.52 3mc1A1 ILE 212 H -0.07 0.51 -0.21 -0.55 8.25 7.94 3mc1A1 ILE 212 HA -0.10 0.02 0.33 -0.75 4.18 3.67 3mc1A1 ILE 212 HB -0.24 0.10 0.10 -0.04 1.89 1.80 3mc1A1 ILE 212 HG12 -0.21 -0.03 -0.05 -0.04 1.49 1.16 3mc1A1 ILE 212 HG13 -0.12 0.18 0.01 -0.04 1.21 1.25 3mc1A1 ILE 212 HG23 -0.48 -0.00 -0.17 -0.04 0.93 0.24 3mc1A1 ILE 212 HD13 -0.16 -0.04 -0.13 -0.04 0.88 0.52 3mc1A1 LEU 213 H -0.07 0.33 -0.26 -0.55 8.37 7.82 3mc1A1 LEU 213 HA -0.01 0.09 0.44 -0.75 4.35 4.12 3mc1A1 LEU 213 HB2 -0.00 0.07 0.19 -0.04 1.64 1.86 3mc1A1 LEU 213 HB3 -0.04 -0.04 0.00 -0.04 1.64 1.52 3mc1A1 LEU 213 HG -0.21 0.12 0.03 -0.04 1.64 1.55 3mc1A1 LEU 213 HD13 0.07 -0.04 -0.04 -0.04 0.93 0.88 3mc1A1 LEU 213 HD23 -0.64 0.00 -0.03 -0.04 0.89 0.17 3mc1A1 GLU 214 H 0.02 0.50 0.05 -0.55 8.60 8.62 3mc1A1 GLU 214 HA 0.03 0.03 0.29 -0.75 4.29 3.89 3mc1A1 GLU 214 HB2 0.04 -0.03 0.14 -0.04 2.09 2.20 3mc1A1 GLU 214 HB3 0.04 -0.09 0.09 -0.04 1.99 1.99 3mc1A1 GLU 214 HG2 0.03 0.32 0.02 -0.04 2.34 2.66 3mc1A1 GLU 214 HG3 0.03 0.08 -0.11 -0.04 2.34 2.31 3mc1A1 LEU 215 H 0.05 0.19 -1.39 -0.55 8.37 6.67 3mc1A1 LEU 215 HA 0.06 0.04 0.48 -0.75 4.35 4.18 3mc1A1 LEU 215 HB2 0.03 0.22 0.03 -0.04 1.64 1.89 3mc1A1 LEU 215 HB3 0.21 -0.02 0.03 -0.04 1.64 1.82 3mc1A1 LEU 215 HG -0.36 -0.01 -0.12 -0.04 1.64 1.11 3mc1A1 LEU 215 HD13 -0.91 -0.04 -0.13 -0.04 0.93 -0.19 3mc1A1 LEU 215 HD23 -0.06 -0.00 -0.02 -0.04 0.89 0.77