============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. HIS 31 0.900 -13.982 -0.179 44.135 -99.200 -91.000 TYR 37 0.840 -14.168 0.292 38.583 -99.200 -91.000 HIS 39 0.900 -11.065 -1.109 32.640 -99.200 -91.000 TRP 40 1.040 -11.623 -7.570 27.164 -99.200 -91.000 TRP6 40 1.020 -10.320 -9.489 26.717 -99.200 -91.000 TYR 41 0.840 -6.307 -0.701 28.138 -99.200 -91.000 TYR 54 0.840 -16.259 2.420 29.355 -99.200 -91.000 PHE 60 1.000 -12.678 5.608 25.269 -99.200 -91.000 PHE 67 1.000 -13.223 -4.788 18.047 -99.200 -91.000 PHE 76 1.000 -13.958 -10.583 34.331 -99.200 -91.000 PHE 91 1.000 -7.527 -7.778 19.543 -99.200 -91.000 PHE 92 1.000 -1.133 -6.088 25.868 -99.200 -91.000 HIS 98 0.900 -8.882 -6.356 42.983 -99.200 -91.000 PHE 103 1.000 -1.961 -2.706 31.796 -99.200 -91.000 PHE 123 1.000 17.556 -3.250 -5.045 -99.200 -91.000 PHE 140 1.000 15.167 -4.074 -0.185 -99.200 -91.000 PHE 144 1.000 7.723 -13.606 2.754 -99.200 -91.000 TYR 145 0.840 -0.524 -15.534 4.515 -99.200 -91.000 TRP 153 1.040 22.301 -13.477 1.272 -99.200 -91.000 TRP6 153 1.020 22.012 -11.944 -0.503 -99.200 -91.000 TRP 168 1.040 11.921 -12.064 9.305 -99.200 -91.000 TRP6 168 1.020 11.085 -13.679 7.776 -99.200 -91.000 TYR 178 0.840 3.554 -12.374 7.772 -99.200 -91.000 TYR 191 0.840 30.800 -6.597 -5.233 -99.200 -91.000 HIS 194 0.900 34.316 -15.419 -4.705 -99.200 -91.000 TYR 197 0.840 28.644 -11.388 -5.376 -99.200 -91.000 HIS 203 0.900 6.170 -18.292 0.409 -99.200 -91.000 PHE 214 1.000 25.068 -8.850 -8.119 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mpaL1 ASP 1 HA -0.01 0.00 0.13 -0.75 4.63 4.00 1mpaL1 ASP 1 HB2 -0.00 -0.05 -0.05 -0.04 2.71 2.57 1mpaL1 ASP 1 HB3 -0.00 0.02 -0.08 -0.04 2.70 2.60 1mpaL1 ILE 2 H -0.05 0.22 0.01 -0.55 8.25 7.89 1mpaL1 ILE 2 HA -0.07 0.11 0.85 -0.75 4.18 4.31 1mpaL1 ILE 2 HB -0.19 -0.10 0.08 -0.04 1.89 1.64 1mpaL1 ILE 2 HG12 -0.16 0.00 -0.06 -0.04 1.49 1.23 1mpaL1 ILE 2 HG13 -0.08 -0.01 -0.08 -0.04 1.21 1.00 1mpaL1 ILE 2 HG23 -0.28 0.04 -0.13 -0.04 0.93 0.53 1mpaL1 ILE 2 HD13 -0.10 -0.01 -0.15 -0.04 0.88 0.59 1mpaL1 VAL 3 H -0.03 0.15 0.12 -0.55 8.24 7.92 1mpaL1 VAL 3 HA -0.00 0.13 0.64 -0.75 4.13 4.14 1mpaL1 VAL 3 HB -0.00 -0.04 0.09 -0.04 2.12 2.13 1mpaL1 VAL 3 HG13 0.02 0.02 -0.15 -0.04 0.97 0.81 1mpaL1 VAL 3 HG23 -0.00 0.03 -0.04 -0.04 0.95 0.90 1mpaL1 MET 4 H 0.02 0.25 0.17 -0.55 8.47 8.36 1mpaL1 MET 4 HA 0.00 0.30 0.79 -0.75 4.52 4.86 1mpaL1 MET 4 HB2 0.03 0.03 -0.25 -0.04 2.15 1.93 1mpaL1 MET 4 HB3 -0.03 -0.03 -0.14 -0.04 2.03 1.78 1mpaL1 MET 4 HG2 -0.02 0.09 -0.15 -0.04 2.63 2.50 1mpaL1 MET 4 HG3 -0.06 -0.01 -0.36 -0.04 2.56 2.09 1mpaL1 MET 4 HE3 -0.12 0.00 -0.32 -0.04 2.10 1.62 1mpaL1 THR 5 H 0.03 0.78 0.36 -0.55 8.28 8.89 1mpaL1 THR 5 HA 0.04 0.10 1.03 -0.75 4.39 4.81 1mpaL1 THR 5 HB 0.03 0.01 0.12 -0.04 4.32 4.44 1mpaL1 THR 5 HG23 0.03 0.01 -0.11 -0.04 1.22 1.11 1mpaL1 GLN 6 H 0.06 0.09 0.25 -0.55 8.47 8.33 1mpaL1 GLN 6 HE21 0.15 0.49 0.10 -0.04 6.97 7.67 1mpaL1 GLN 6 HE22 0.24 0.09 -0.17 -0.04 7.69 7.80 1mpaL1 GLN 6 HA 0.10 0.46 1.12 -0.75 4.36 5.28 1mpaL1 GLN 6 HB2 0.08 -0.08 0.09 -0.04 2.15 2.20 1mpaL1 GLN 6 HB3 0.13 0.12 -0.00 -0.04 2.02 2.22 1mpaL1 GLN 6 HG2 0.10 0.12 -0.07 -0.04 2.40 2.52 1mpaL1 GLN 6 HG3 0.05 -0.13 -0.14 -0.04 2.39 2.12 1mpaL1 THR 7 H 0.12 0.49 0.27 -0.55 8.28 8.61 1mpaL1 THR 7 HA 0.05 -0.10 0.34 -0.75 4.39 3.92 1mpaL1 THR 7 HB 0.04 0.11 0.10 -0.04 4.32 4.53 1mpaL1 THR 7 HG23 0.05 -0.01 -0.27 -0.04 1.22 0.95 1mpaL1 PRO 8 HA 0.03 0.03 0.44 -0.51 4.44 4.43 1mpaL1 PRO 8 HB2 0.02 0.08 0.12 -0.04 2.28 2.46 1mpaL1 PRO 8 HB3 0.01 0.03 0.17 -0.04 2.02 2.19 1mpaL1 PRO 8 HG2 0.01 -0.00 -0.06 -0.04 2.03 1.94 1mpaL1 PRO 8 HG3 0.00 0.07 0.11 -0.04 2.03 2.18 1mpaL1 PRO 8 HD2 0.02 0.14 0.47 -0.04 3.68 4.27 1mpaL1 PRO 8 HD3 0.02 0.09 0.31 -0.04 3.65 4.03 1mpaL1 LEU 9 H 0.02 0.12 0.18 -0.55 8.37 8.15 1mpaL1 LEU 9 HA 0.03 0.27 0.75 -0.75 4.35 4.64 1mpaL1 LEU 9 HB2 0.02 -0.03 0.14 -0.04 1.64 1.72 1mpaL1 LEU 9 HB3 0.02 0.02 0.13 -0.04 1.64 1.76 1mpaL1 LEU 9 HG 0.03 -0.04 0.09 -0.04 1.64 1.67 1mpaL1 LEU 9 HD13 0.02 -0.01 0.06 -0.04 0.93 0.97 1mpaL1 LEU 9 HD23 0.03 0.02 0.01 -0.04 0.89 0.92 1mpaL1 SER 10 H 0.02 0.18 -0.07 -0.55 8.46 8.04 1mpaL1 SER 10 HA 0.03 0.20 0.85 -0.75 4.49 4.81 1mpaL1 SER 10 HB2 0.01 -0.00 -0.13 -0.04 3.95 3.78 1mpaL1 SER 10 HB3 0.01 -0.04 0.07 -0.04 3.93 3.93 1mpaL1 LEU 11 H 0.04 0.65 0.27 -0.55 8.37 8.78 1mpaL1 LEU 11 HA 0.01 0.27 1.22 -0.75 4.35 5.09 1mpaL1 LEU 11 HB2 0.01 0.02 -0.34 -0.04 1.64 1.28 1mpaL1 LEU 11 HB3 0.01 -0.03 0.02 -0.04 1.64 1.60 1mpaL1 LEU 11 HG -0.02 -0.04 -0.23 -0.04 1.64 1.30 1mpaL1 LEU 11 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.89 1mpaL1 LEU 11 HD23 -0.07 -0.02 -0.07 -0.04 0.89 0.68 1mpaL1 PRO 12 HA 0.05 0.34 0.59 -0.51 4.44 4.92 1mpaL1 PRO 12 HB2 0.03 0.00 -0.00 -0.04 2.28 2.27 1mpaL1 PRO 12 HB3 0.04 -0.01 0.05 -0.04 2.02 2.06 1mpaL1 PRO 12 HG2 0.01 0.03 0.19 -0.04 2.03 2.22 1mpaL1 PRO 12 HG3 0.02 0.01 0.08 -0.04 2.03 2.09 1mpaL1 PRO 12 HD2 0.01 0.20 0.26 -0.04 3.68 4.12 1mpaL1 PRO 12 HD3 0.02 0.06 -0.06 -0.04 3.65 3.63 1mpaL1 VAL 13 H 0.04 0.62 0.34 -0.55 8.24 8.69 1mpaL1 VAL 13 HA 0.00 0.14 0.89 -0.75 4.13 4.41 1mpaL1 VAL 13 HB 0.00 -0.05 -0.17 -0.04 2.12 1.86 1mpaL1 VAL 13 HG13 -0.02 0.09 -0.11 -0.04 0.97 0.89 1mpaL1 VAL 13 HG23 -0.01 0.07 -0.33 -0.04 0.95 0.63 1mpaL1 SER 14 H -0.00 0.13 0.15 -0.55 8.46 8.19 1mpaL1 SER 14 HA -0.00 0.21 0.80 -0.75 4.49 4.75 1mpaL1 SER 14 HB2 -0.01 0.04 -0.01 -0.04 3.95 3.93 1mpaL1 SER 14 HB3 -0.00 0.04 0.11 -0.04 3.93 4.03 1mpaL1 LEU 15 H -0.03 0.20 0.21 -0.55 8.37 8.21 1mpaL1 LEU 15 HA -0.02 0.14 0.45 -0.75 4.35 4.16 1mpaL1 LEU 15 HB2 -0.03 -0.02 0.16 -0.04 1.64 1.71 1mpaL1 LEU 15 HB3 -0.03 0.03 0.10 -0.04 1.64 1.71 1mpaL1 LEU 15 HG -0.04 -0.02 0.02 -0.04 1.64 1.56 1mpaL1 LEU 15 HD13 -0.02 -0.01 -0.29 -0.04 0.93 0.57 1mpaL1 LEU 15 HD23 -0.05 -0.03 0.07 -0.04 0.89 0.83 1mpaL1 GLY 16 H -0.03 0.70 0.34 -0.55 8.43 8.90 1mpaL1 GLY 16 HA2 -0.03 -0.03 0.45 -0.51 4.01 3.89 1mpaL1 GLY 16 HA3 -0.03 0.12 0.70 -0.51 4.01 4.29 1mpaL1 ASP 17 H -0.03 0.20 -0.81 -0.55 8.40 7.22 1mpaL1 ASP 17 HA -0.03 0.06 0.37 -0.75 4.63 4.27 1mpaL1 ASP 17 HB2 -0.02 0.18 0.04 -0.04 2.71 2.87 1mpaL1 ASP 17 HB3 -0.03 0.12 0.02 -0.04 2.70 2.77 1mpaL1 LYS 18 H -0.04 0.11 0.19 -0.55 8.42 8.13 1mpaL1 LYS 18 HA -0.08 0.24 0.60 -0.75 4.32 4.32 1mpaL1 LYS 18 HB2 -0.06 0.06 0.03 -0.04 1.87 1.86 1mpaL1 LYS 18 HB3 -0.05 -0.10 0.05 -0.04 1.79 1.65 1mpaL1 LYS 18 HG2 -0.08 0.02 0.03 -0.04 1.46 1.38 1mpaL1 LYS 18 HG3 -0.08 0.07 0.21 -0.04 1.46 1.62 1mpaL1 LYS 18 HD2 -0.06 -0.03 -0.03 -0.04 1.69 1.53 1mpaL1 LYS 18 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.58 1mpaL1 LYS 18 HE2 -0.04 -0.04 -0.06 -0.04 2.99 2.81 1mpaL1 LYS 18 HE3 -0.04 -0.03 -0.06 -0.04 2.99 2.81 1mpaL1 ALA 19 H -0.11 0.69 0.32 -0.55 8.40 8.75 1mpaL1 ALA 19 HA -0.08 0.14 0.76 -0.75 4.34 4.41 1mpaL1 ALA 19 HB3 -0.12 0.00 -0.15 -0.04 1.41 1.11 1mpaL1 SER 20 H -0.09 0.30 0.21 -0.55 8.46 8.33 1mpaL1 SER 20 HA -0.16 0.30 1.00 -0.75 4.49 4.88 1mpaL1 SER 20 HB2 -0.05 -0.05 -0.03 -0.04 3.95 3.78 1mpaL1 SER 20 HB3 -0.05 0.04 -0.04 -0.04 3.93 3.84 1mpaL1 ILE 21 H -0.17 0.57 0.39 -0.55 8.25 8.48 1mpaL1 ILE 21 HA 0.02 0.23 0.90 -0.75 4.18 4.57 1mpaL1 ILE 21 HB -0.18 -0.08 0.02 -0.04 1.89 1.61 1mpaL1 ILE 21 HG12 -0.09 0.09 -0.18 -0.04 1.49 1.26 1mpaL1 ILE 21 HG13 -0.23 -0.15 -0.63 -0.04 1.21 0.15 1mpaL1 ILE 21 HG23 0.29 0.03 -0.11 -0.04 0.93 1.10 1mpaL1 ILE 21 HD13 -0.44 -0.00 -0.16 -0.04 0.88 0.23 1mpaL1 SER 22 H 0.15 0.69 0.41 -0.55 8.46 9.16 1mpaL1 SER 22 HA 0.24 0.22 1.19 -0.75 4.49 5.39 1mpaL1 SER 22 HB2 0.09 -0.02 0.06 -0.04 3.95 4.04 1mpaL1 SER 22 HB3 0.08 0.03 0.09 -0.04 3.93 4.09 1mpaL1 CYS 23 H 0.29 0.99 0.47 -0.55 8.50 9.71 1mpaL1 CYS 23 HA 0.10 0.26 1.00 -0.75 4.58 5.18 1mpaL1 CYS 23 HB2 -0.24 -0.03 -0.23 -0.04 2.97 2.44 1mpaL1 CYS 23 HB3 -0.01 -0.03 -0.07 -0.04 2.97 2.82 1mpaL1 ARG 24 H 0.06 0.44 0.35 -0.55 8.46 8.75 1mpaL1 ARG 24 HA 0.09 0.32 1.00 -0.75 4.34 5.00 1mpaL1 ARG 24 HB2 0.03 -0.02 0.07 -0.04 1.90 1.94 1mpaL1 ARG 24 HB3 0.01 0.05 0.10 -0.04 1.80 1.92 1mpaL1 ARG 24 HG2 0.01 -0.01 0.06 -0.04 1.67 1.69 1mpaL1 ARG 24 HG3 0.05 -0.04 -0.43 -0.04 1.67 1.21 1mpaL1 ARG 24 HD2 0.02 -0.00 -0.08 -0.04 3.22 3.11 1mpaL1 ARG 24 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.13 1mpaL1 SER 25 H 0.05 0.44 0.28 -0.55 8.46 8.68 1mpaL1 SER 25 HA 0.02 0.48 1.20 -0.75 4.49 5.42 1mpaL1 SER 25 HB2 -0.01 -0.06 -0.04 -0.04 3.95 3.80 1mpaL1 SER 25 HB3 0.04 -0.06 -0.15 -0.04 3.93 3.72 1mpaL1 SER 26 H -0.02 0.26 0.18 -0.55 8.46 8.33 1mpaL1 SER 26 HA -0.01 0.07 0.43 -0.75 4.49 4.23 1mpaL1 SER 26 HB2 -0.02 0.05 0.15 -0.04 3.95 4.09 1mpaL1 SER 26 HB3 -0.02 -0.11 0.28 -0.04 3.93 4.03 1mpaL1 GLN 27 H -0.08 0.04 -0.04 -0.55 8.47 7.85 1mpaL1 GLN 27 HE21 -0.04 0.02 -0.06 -0.04 6.97 6.84 1mpaL1 GLN 27 HE22 -0.03 0.03 -0.08 -0.04 7.69 7.57 1mpaL1 GLN 27 HA -0.02 0.24 0.91 -0.75 4.36 4.73 1mpaL1 GLN 27 HB2 -0.02 -0.07 0.15 -0.04 2.15 2.17 1mpaL1 GLN 27 HB3 -0.04 0.04 -0.07 -0.04 2.02 1.91 1mpaL1 GLN 27 HG2 -0.25 -0.12 -0.00 -0.04 2.40 1.99 1mpaL1 GLN 27 HG3 -0.29 0.13 -0.09 -0.04 2.39 2.09 1mpaL1 ALA 28 H 0.02 0.09 0.09 -0.55 8.40 8.05 1mpaL1 ALA 28 HA 0.07 0.23 0.40 -0.75 4.34 4.29 1mpaL1 ALA 28 HB3 0.06 -0.02 0.07 -0.04 1.41 1.48 1mpaL1 LEU 29 H 0.19 0.44 0.24 -0.55 8.37 8.69 1mpaL1 LEU 29 HA 0.34 0.26 0.80 -0.75 4.35 5.00 1mpaL1 LEU 29 HB2 0.25 0.00 -0.06 -0.04 1.64 1.78 1mpaL1 LEU 29 HB3 0.06 -0.12 0.01 -0.04 1.64 1.55 1mpaL1 LEU 29 HG 0.21 0.14 -0.14 -0.04 1.64 1.80 1mpaL1 LEU 29 HD13 -0.08 -0.02 -0.18 -0.04 0.93 0.61 1mpaL1 LEU 29 HD23 0.07 0.04 -0.27 -0.04 0.89 0.69 1mpaL1 VAL 30 H 0.12 0.07 -0.14 -0.55 8.24 7.74 1mpaL1 VAL 30 HA 0.04 0.07 0.51 -0.75 4.13 4.00 1mpaL1 VAL 30 HB 0.04 -0.02 0.09 -0.04 2.12 2.20 1mpaL1 VAL 30 HG13 0.02 0.04 -0.23 -0.04 0.97 0.76 1mpaL1 VAL 30 HG23 0.06 -0.02 -0.00 -0.04 0.95 0.94 1mpaL1 HIS 31 H 0.07 0.75 0.41 -0.55 8.41 9.10 1mpaL1 HIS 31 HA -0.04 0.15 0.53 -0.75 4.63 4.52 1mpaL1 HIS 31 HB2 0.20 0.04 0.19 -0.04 3.26 3.66 1mpaL1 HIS 31 HB3 0.04 -0.14 0.13 -0.04 3.20 3.19 1mpaL1 HIS 31 HD2 0.02 0.24 0.16 -0.04 6.97 7.35 1mpaL1 HIS 31 HE1 0.03 0.05 0.02 -0.04 7.75 7.80 1mpaL1 SER 32 H -0.72 0.23 0.19 -0.55 8.46 7.61 1mpaL1 SER 32 HA -0.08 0.12 0.30 -0.75 4.49 4.08 1mpaL1 SER 32 HB2 -0.07 0.03 0.07 -0.04 3.95 3.94 1mpaL1 SER 32 HB3 -0.15 0.05 0.15 -0.04 3.93 3.93 1mpaL1 ASN 33 H 0.59 0.02 -0.58 -0.55 8.53 8.00 1mpaL1 ASN 33 HA 0.11 0.17 0.49 -0.75 4.76 4.77 1mpaL1 ASN 33 HB2 0.10 0.04 0.14 -0.04 2.88 3.13 1mpaL1 ASN 33 HB3 0.24 0.00 0.05 -0.04 2.79 3.04 1mpaL1 ASN 33 HD21 -0.16 0.01 -0.02 -0.04 7.03 6.82 1mpaL1 ASN 33 HD22 -0.13 0.03 0.00 -0.04 7.74 7.61 1mpaL1 GLY 34 H 0.08 0.56 -0.55 -0.55 8.43 7.97 1mpaL1 GLY 34 HA2 0.01 0.03 0.26 -0.51 4.01 3.80 1mpaL1 GLY 34 HA3 0.01 0.10 0.47 -0.51 4.01 4.08 1mpaL1 ASN 35 H -0.02 0.00 -0.36 -0.55 8.53 7.61 1mpaL1 ASN 35 HA -0.16 0.22 0.82 -0.75 4.76 4.88 1mpaL1 ASN 35 HB2 -0.70 -0.05 -0.01 -0.04 2.88 2.07 1mpaL1 ASN 35 HB3 -0.70 -0.01 -0.04 -0.04 2.79 2.00 1mpaL1 ASN 35 HD21 0.00 0.05 -0.05 -0.04 7.03 6.99 1mpaL1 ASN 35 HD22 -0.01 -0.08 -0.07 -0.04 7.74 7.54 1mpaL1 THR 36 H -0.23 0.24 0.09 -0.55 8.28 7.84 1mpaL1 THR 36 HA -0.08 0.29 0.86 -0.75 4.39 4.70 1mpaL1 THR 36 HB -0.03 0.04 0.10 -0.04 4.32 4.39 1mpaL1 THR 36 HG23 0.04 -0.02 -0.28 -0.04 1.22 0.92 1mpaL1 TYR 37 H -0.01 0.37 0.06 -0.55 8.29 8.15 1mpaL1 TYR 37 HA -0.09 0.09 0.75 -0.75 4.56 4.56 1mpaL1 TYR 37 HB2 -0.04 -0.06 0.05 -0.04 3.06 2.97 1mpaL1 TYR 37 HB3 0.07 0.00 -0.01 -0.04 2.98 3.01 1mpaL1 TYR 37 HD2 0.07 -0.00 -0.04 -0.04 7.15 7.14 1mpaL1 TYR 37 HE2 -0.24 -0.00 -0.03 -0.04 6.85 6.53 1mpaL1 LEU 38 H -0.33 0.32 0.14 -0.55 8.37 7.96 1mpaL1 LEU 38 HA -0.58 0.38 1.09 -0.75 4.35 4.48 1mpaL1 LEU 38 HB2 -0.83 -0.01 -0.20 -0.04 1.64 0.56 1mpaL1 LEU 38 HB3 -0.72 -0.06 -0.01 -0.04 1.64 0.82 1mpaL1 LEU 38 HG -0.66 0.13 -0.11 -0.04 1.64 0.96 1mpaL1 LEU 38 HD13 -0.70 0.00 -0.20 -0.04 0.93 -0.01 1mpaL1 LEU 38 HD23 -0.73 -0.01 -0.24 -0.04 0.89 -0.14 1mpaL1 HIS 39 H -0.56 0.60 0.27 -0.55 8.41 8.18 1mpaL1 HIS 39 HA -0.06 0.29 0.95 -0.75 4.63 5.05 1mpaL1 HIS 39 HB2 -0.39 -0.02 -0.17 -0.04 3.26 2.65 1mpaL1 HIS 39 HB3 -0.16 0.14 0.15 -0.04 3.20 3.29 1mpaL1 HIS 39 HD2 -0.06 0.03 -0.25 -0.04 6.97 6.64 1mpaL1 HIS 39 HE1 0.21 0.03 -0.10 -0.04 7.75 7.84 1mpaL1 TRP 40 H 0.15 0.59 0.31 -0.55 7.97 8.48 1mpaL1 TRP 40 HE1 0.02 0.06 -0.22 -0.04 10.20 10.03 1mpaL1 TRP 40 HA 0.06 0.30 1.15 -0.75 4.62 5.38 1mpaL1 TRP 40 HB2 0.02 -0.07 0.14 -0.04 3.23 3.28 1mpaL1 TRP 40 HB3 0.12 0.09 -0.03 -0.04 3.23 3.37 1mpaL1 TRP 40 HD1 -0.02 0.03 -0.17 -0.04 7.22 7.02 1mpaL1 TRP 40 HE3 0.18 0.13 -0.29 -0.04 7.59 7.57 1mpaL1 TRP 40 HZ2 0.09 -0.00 -0.37 -0.04 7.44 7.12 1mpaL1 TRP 40 HZ3 0.09 0.02 -0.30 -0.04 7.13 6.90 1mpaL1 TRP 40 HH2 0.06 -0.00 -0.49 -0.04 7.19 6.71 1mpaL1 TYR 41 H 0.43 0.47 0.20 -0.55 8.29 8.84 1mpaL1 TYR 41 HA 0.15 0.25 0.95 -0.75 4.56 5.16 1mpaL1 TYR 41 HB2 0.23 -0.04 -0.09 -0.04 3.06 3.13 1mpaL1 TYR 41 HB3 0.10 -0.07 -0.11 -0.04 2.98 2.86 1mpaL1 TYR 41 HD2 0.13 -0.02 -0.51 -0.04 7.15 6.71 1mpaL1 TYR 41 HE2 0.01 -0.00 -0.21 -0.04 6.85 6.61 1mpaL1 LEU 42 H 0.19 0.55 0.25 -0.55 8.37 8.81 1mpaL1 LEU 42 HA -0.12 0.26 0.91 -0.75 4.35 4.64 1mpaL1 LEU 42 HB2 -0.17 -0.02 -0.17 -0.04 1.64 1.23 1mpaL1 LEU 42 HB3 -0.11 -0.01 0.09 -0.04 1.64 1.56 1mpaL1 LEU 42 HG -1.32 -0.00 -0.17 -0.04 1.64 0.10 1mpaL1 LEU 42 HD13 -0.14 0.00 -0.17 -0.04 0.93 0.58 1mpaL1 LEU 42 HD23 -0.33 0.03 -0.43 -0.04 0.89 0.13 1mpaL1 GLN 43 H 0.08 0.62 0.23 -0.55 8.47 8.86 1mpaL1 GLN 43 HE21 0.07 -0.02 -0.03 -0.04 6.97 6.94 1mpaL1 GLN 43 HE22 0.14 -0.03 -0.06 -0.04 7.69 7.69 1mpaL1 GLN 43 HA 0.03 0.16 0.76 -0.75 4.36 4.55 1mpaL1 GLN 43 HB2 0.18 -0.11 0.02 -0.04 2.15 2.19 1mpaL1 GLN 43 HB3 0.23 -0.04 0.14 -0.04 2.02 2.30 1mpaL1 GLN 43 HG2 0.05 0.09 -0.20 -0.04 2.40 2.30 1mpaL1 GLN 43 HG3 0.01 0.16 -0.20 -0.04 2.39 2.32 1mpaL1 LYS 44 H -0.00 0.19 0.11 -0.55 8.42 8.17 1mpaL1 LYS 44 HA -0.02 0.19 0.75 -0.75 4.32 4.49 1mpaL1 LYS 44 HB2 -0.00 -0.08 0.04 -0.04 1.87 1.79 1mpaL1 LYS 44 HB3 -0.00 0.05 0.09 -0.04 1.79 1.89 1mpaL1 LYS 44 HG2 -0.03 -0.01 -0.09 -0.04 1.46 1.29 1mpaL1 LYS 44 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.38 1mpaL1 LYS 44 HD2 -0.01 -0.10 0.09 -0.04 1.69 1.64 1mpaL1 LYS 44 HD3 -0.03 0.22 0.13 -0.04 1.68 1.96 1mpaL1 LYS 44 HE2 0.00 0.34 0.10 -0.04 2.99 3.39 1mpaL1 LYS 44 HE3 -0.03 -0.08 -0.09 -0.04 2.99 2.74 1mpaL1 PRO 45 HA 0.02 0.03 0.51 -0.51 4.44 4.49 1mpaL1 PRO 45 HB2 0.02 0.02 0.04 -0.04 2.28 2.32 1mpaL1 PRO 45 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 1mpaL1 PRO 45 HG2 0.01 0.02 0.15 -0.04 2.03 2.17 1mpaL1 PRO 45 HG3 0.02 0.02 0.09 -0.04 2.03 2.12 1mpaL1 PRO 45 HD2 0.00 0.12 0.20 -0.04 3.68 3.97 1mpaL1 PRO 45 HD3 0.01 0.16 0.18 -0.04 3.65 3.96 1mpaL1 GLY 46 H 0.01 0.17 0.18 -0.55 8.43 8.25 1mpaL1 GLY 46 HA2 0.00 -0.03 0.35 -0.51 4.01 3.83 1mpaL1 GLY 46 HA3 0.01 0.13 0.62 -0.51 4.01 4.26 1mpaL1 GLN 47 H -0.00 0.34 -0.46 -0.55 8.47 7.80 1mpaL1 GLN 47 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 1mpaL1 GLN 47 HE22 0.00 0.00 -0.06 -0.04 7.69 7.60 1mpaL1 GLN 47 HA -0.01 0.13 0.84 -0.75 4.36 4.57 1mpaL1 GLN 47 HB2 -0.00 -0.01 0.00 -0.04 2.15 2.09 1mpaL1 GLN 47 HB3 -0.00 -0.02 0.10 -0.04 2.02 2.06 1mpaL1 GLN 47 HG2 -0.00 0.00 -0.13 -0.04 2.40 2.23 1mpaL1 GLN 47 HG3 0.00 0.04 -0.29 -0.04 2.39 2.10 1mpaL1 SER 48 H -0.02 0.06 0.13 -0.55 8.46 8.08 1mpaL1 SER 48 HA -0.07 0.09 0.55 -0.75 4.49 4.30 1mpaL1 SER 48 HB2 -0.08 0.08 0.10 -0.04 3.95 4.00 1mpaL1 SER 48 HB3 -0.06 -0.03 0.11 -0.04 3.93 3.90 1mpaL1 PRO 49 HA 0.01 0.07 0.27 -0.51 4.44 4.27 1mpaL1 PRO 49 HB2 -0.40 -0.02 -0.11 -0.04 2.28 1.71 1mpaL1 PRO 49 HB3 -0.15 -0.03 -0.07 -0.04 2.02 1.74 1mpaL1 PRO 49 HG2 -0.51 0.03 0.00 -0.04 2.03 1.51 1mpaL1 PRO 49 HG3 -0.26 0.07 0.02 -0.04 2.03 1.82 1mpaL1 PRO 49 HD2 -0.22 0.06 0.14 -0.04 3.68 3.63 1mpaL1 PRO 49 HD3 -0.18 0.13 0.20 -0.04 3.65 3.76 1mpaL1 LYS 50 H 0.12 0.18 0.05 -0.55 8.42 8.22 1mpaL1 LYS 50 HA 0.12 0.13 0.81 -0.75 4.32 4.62 1mpaL1 LYS 50 HB2 0.09 0.03 0.04 -0.04 1.87 2.00 1mpaL1 LYS 50 HB3 0.05 0.06 -0.03 -0.04 1.79 1.83 1mpaL1 LYS 50 HG2 0.03 0.29 0.20 -0.04 1.46 1.94 1mpaL1 LYS 50 HG3 0.03 -0.08 0.06 -0.04 1.46 1.43 1mpaL1 LYS 50 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.65 1mpaL1 LYS 50 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 1mpaL1 LYS 50 HE2 -0.01 0.04 0.01 -0.04 2.99 2.98 1mpaL1 LYS 50 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1mpaL1 LEU 51 H 0.10 0.14 0.08 -0.55 8.37 8.15 1mpaL1 LEU 51 HA -0.13 0.05 0.47 -0.75 4.35 3.98 1mpaL1 LEU 51 HB2 -0.19 -0.00 0.00 -0.04 1.64 1.41 1mpaL1 LEU 51 HB3 -0.52 0.02 0.04 -0.04 1.64 1.14 1mpaL1 LEU 51 HG -0.20 0.02 -0.43 -0.04 1.64 0.99 1mpaL1 LEU 51 HD13 -0.32 -0.01 -0.22 -0.04 0.93 0.34 1mpaL1 LEU 51 HD23 -0.79 -0.01 -0.13 -0.04 0.89 -0.08 1mpaL1 LEU 52 H -0.05 0.40 0.36 -0.55 8.37 8.53 1mpaL1 LEU 52 HA 0.02 0.19 0.92 -0.75 4.35 4.73 1mpaL1 LEU 52 HB2 0.05 0.15 0.13 -0.04 1.64 1.92 1mpaL1 LEU 52 HB3 -0.17 -0.02 -0.06 -0.04 1.64 1.35 1mpaL1 LEU 52 HG -0.02 0.00 -0.19 -0.04 1.64 1.39 1mpaL1 LEU 52 HD13 -0.04 -0.00 -0.21 -0.04 0.93 0.64 1mpaL1 LEU 52 HD23 -0.41 0.01 -0.08 -0.04 0.89 0.37 1mpaL1 ILE 53 H 0.06 0.17 0.24 -0.55 8.25 8.17 1mpaL1 ILE 53 HA 0.11 0.39 0.90 -0.75 4.18 4.83 1mpaL1 ILE 53 HB 0.21 -0.10 -0.02 -0.04 1.89 1.93 1mpaL1 ILE 53 HG12 0.05 0.06 -0.41 -0.04 1.49 1.15 1mpaL1 ILE 53 HG13 0.06 0.07 -0.69 -0.04 1.21 0.61 1mpaL1 ILE 53 HG23 0.15 -0.01 -0.50 -0.04 0.93 0.53 1mpaL1 ILE 53 HD13 0.01 0.00 -0.39 -0.04 0.88 0.45 1mpaL1 TYR 54 H -0.08 0.77 0.22 -0.55 8.29 8.65 1mpaL1 TYR 54 HA 0.25 0.07 0.86 -0.75 4.56 4.99 1mpaL1 TYR 54 HB2 0.04 -0.06 0.03 -0.04 3.06 3.03 1mpaL1 TYR 54 HB3 -0.15 -0.02 -0.08 -0.04 2.98 2.68 1mpaL1 TYR 54 HD2 0.08 -0.05 -0.18 -0.04 7.15 6.96 1mpaL1 TYR 54 HE2 0.16 0.06 -0.28 -0.04 6.85 6.75 1mpaL1 LYS 55 H 0.54 0.05 0.01 -0.55 8.42 8.47 1mpaL1 LYS 55 HA -0.01 0.06 0.56 -0.75 4.32 4.17 1mpaL1 LYS 55 HB2 0.02 0.03 -0.08 -0.04 1.87 1.80 1mpaL1 LYS 55 HB3 -0.03 0.02 0.21 -0.04 1.79 1.94 1mpaL1 LYS 55 HG2 0.06 0.01 -0.06 -0.04 1.46 1.42 1mpaL1 LYS 55 HG3 0.42 -0.05 -0.03 -0.04 1.46 1.76 1mpaL1 LYS 55 HD2 -0.11 -0.03 -0.04 -0.04 1.69 1.47 1mpaL1 LYS 55 HD3 0.21 0.00 -0.07 -0.04 1.68 1.78 1mpaL1 LYS 55 HE2 0.38 -0.01 -0.07 -0.04 2.99 3.24 1mpaL1 LYS 55 HE3 0.10 0.02 -0.02 -0.04 2.99 3.05 1mpaL1 VAL 56 H -0.09 0.63 0.09 -0.55 8.24 8.31 1mpaL1 VAL 56 HA 0.01 0.06 0.25 -0.75 4.13 3.70 1mpaL1 VAL 56 HB 0.14 -0.01 -0.20 -0.04 2.12 2.01 1mpaL1 VAL 56 HG13 -0.06 -0.01 -0.22 -0.04 0.97 0.64 1mpaL1 VAL 56 HG23 0.05 0.06 -0.13 -0.04 0.95 0.89 1mpaL1 SER 57 H -0.03 0.67 0.45 -0.55 8.46 9.00 1mpaL1 SER 57 HA 0.03 0.17 1.07 -0.75 4.49 5.00 1mpaL1 SER 57 HB2 -0.00 -0.04 0.22 -0.04 3.95 4.08 1mpaL1 SER 57 HB3 0.03 0.20 -0.04 -0.04 3.93 4.07 1mpaL1 ASN 58 H -0.19 0.47 0.02 -0.55 8.53 8.28 1mpaL1 ASN 58 HA -0.16 0.08 0.70 -0.75 4.76 4.62 1mpaL1 ASN 58 HB2 -1.29 0.12 0.12 -0.04 2.88 1.79 1mpaL1 ASN 58 HB3 -0.96 -0.00 -0.10 -0.04 2.79 1.69 1mpaL1 ASN 58 HD21 -0.08 -0.02 -0.00 -0.04 7.03 6.89 1mpaL1 ASN 58 HD22 -0.12 0.03 0.02 -0.04 7.74 7.63 1mpaL1 ARG 59 H -0.03 0.15 0.25 -0.55 8.46 8.28 1mpaL1 ARG 59 HA 0.10 0.21 0.78 -0.75 4.34 4.68 1mpaL1 ARG 59 HB2 0.06 0.02 0.16 -0.04 1.90 2.09 1mpaL1 ARG 59 HB3 0.08 -0.07 0.14 -0.04 1.80 1.91 1mpaL1 ARG 59 HG2 0.12 0.09 0.06 -0.04 1.67 1.89 1mpaL1 ARG 59 HG3 0.11 0.00 0.05 -0.04 1.67 1.79 1mpaL1 ARG 59 HD2 0.09 -0.11 -0.08 -0.04 3.22 3.08 1mpaL1 ARG 59 HD3 0.16 0.20 -0.29 -0.04 3.22 3.24 1mpaL1 PHE 60 H 0.31 0.56 0.13 -0.55 8.34 8.78 1mpaL1 PHE 60 HA 0.25 0.01 0.43 -0.75 4.62 4.56 1mpaL1 PHE 60 HB2 0.15 -0.10 -0.24 -0.04 3.15 2.91 1mpaL1 PHE 60 HB3 0.06 0.17 -0.11 -0.04 3.06 3.13 1mpaL1 PHE 60 HD2 -0.02 0.11 -0.02 -0.04 7.28 7.31 1mpaL1 PHE 60 HE2 -0.09 0.00 -0.00 -0.04 7.38 7.25 1mpaL1 PHE 60 HZ -0.06 -0.00 -0.00 -0.04 7.32 7.22 1mpaL1 SER 61 H -0.91 0.05 0.12 -0.55 8.46 7.17 1mpaL1 SER 61 HA -0.10 0.07 0.42 -0.75 4.49 4.12 1mpaL1 SER 61 HB2 -0.20 0.02 -0.00 -0.04 3.95 3.72 1mpaL1 SER 61 HB3 -0.31 0.01 0.12 -0.04 3.93 3.70 1mpaL1 GLY 62 H -0.03 0.13 0.13 -0.55 8.43 8.11 1mpaL1 GLY 62 HA2 0.00 -0.04 0.36 -0.51 4.01 3.82 1mpaL1 GLY 62 HA3 -0.01 0.11 0.57 -0.51 4.01 4.17 1mpaL1 VAL 63 H 0.05 0.26 -0.74 -0.55 8.24 7.26 1mpaL1 VAL 63 HA 0.06 0.02 0.39 -0.75 4.13 3.84 1mpaL1 VAL 63 HB 0.10 0.07 0.10 -0.04 2.12 2.35 1mpaL1 VAL 63 HG13 -0.02 0.06 -0.03 -0.04 0.97 0.93 1mpaL1 VAL 63 HG23 0.08 -0.01 0.06 -0.04 0.95 1.04 1mpaL1 PRO 64 HA 0.11 0.06 0.47 -0.51 4.44 4.57 1mpaL1 PRO 64 HB2 0.23 -0.08 0.07 -0.04 2.28 2.46 1mpaL1 PRO 64 HB3 0.10 -0.01 0.17 -0.04 2.02 2.24 1mpaL1 PRO 64 HG2 0.30 0.00 0.08 -0.04 2.03 2.38 1mpaL1 PRO 64 HG3 0.15 0.10 0.13 -0.04 2.03 2.36 1mpaL1 PRO 64 HD2 0.49 0.06 0.18 -0.04 3.68 4.38 1mpaL1 PRO 64 HD3 0.15 0.17 0.25 -0.04 3.65 4.17 1mpaL1 ASP 65 H 0.06 0.13 0.20 -0.55 8.40 8.24 1mpaL1 ASP 65 HA 0.07 0.23 0.52 -0.75 4.63 4.70 1mpaL1 ASP 65 HB2 0.01 0.03 0.09 -0.04 2.71 2.81 1mpaL1 ASP 65 HB3 0.03 0.03 0.14 -0.04 2.70 2.85 1mpaL1 ARG 66 H -0.02 -0.02 -0.34 -0.55 8.46 7.52 1mpaL1 ARG 66 HA -0.15 0.04 0.39 -0.75 4.34 3.88 1mpaL1 ARG 66 HB2 -0.49 0.04 0.04 -0.04 1.90 1.44 1mpaL1 ARG 66 HB3 -0.38 -0.05 0.17 -0.04 1.80 1.50 1mpaL1 ARG 66 HG2 -0.11 0.02 0.03 -0.04 1.67 1.57 1mpaL1 ARG 66 HG3 -0.07 -0.09 0.06 -0.04 1.67 1.52 1mpaL1 ARG 66 HD2 -0.14 0.19 0.01 -0.04 3.22 3.23 1mpaL1 ARG 66 HD3 -0.06 -0.02 -0.02 -0.04 3.22 3.07 1mpaL1 PHE 67 H 0.09 0.25 -0.55 -0.55 8.34 7.58 1mpaL1 PHE 67 HA -0.07 0.34 0.91 -0.75 4.62 5.05 1mpaL1 PHE 67 HB2 0.01 0.11 0.01 -0.04 3.15 3.25 1mpaL1 PHE 67 HB3 -0.04 -0.02 -0.10 -0.04 3.06 2.86 1mpaL1 PHE 67 HD2 0.00 0.15 -0.06 -0.04 7.28 7.33 1mpaL1 PHE 67 HE2 0.17 -0.01 -0.05 -0.04 7.38 7.45 1mpaL1 PHE 67 HZ 0.14 -0.03 -0.06 -0.04 7.32 7.33 1mpaL1 SER 68 H -0.02 0.46 0.37 -0.55 8.46 8.72 1mpaL1 SER 68 HA 0.02 0.18 0.94 -0.75 4.49 4.87 1mpaL1 SER 68 HB2 -0.05 -0.08 0.02 -0.04 3.95 3.79 1mpaL1 SER 68 HB3 -0.02 0.02 -0.00 -0.04 3.93 3.89 1mpaL1 GLY 69 H 0.01 0.23 0.27 -0.55 8.43 8.39 1mpaL1 GLY 69 HA2 -0.03 0.20 1.12 -0.51 4.01 4.79 1mpaL1 GLY 69 HA3 0.06 0.24 0.49 -0.51 4.01 4.30 1mpaL1 SER 70 H 0.16 0.56 0.41 -0.55 8.46 9.04 1mpaL1 SER 70 HA 0.09 0.07 0.54 -0.75 4.49 4.43 1mpaL1 SER 70 HB2 0.07 -0.03 -0.04 -0.04 3.95 3.90 1mpaL1 SER 70 HB3 0.05 -0.05 0.13 -0.04 3.93 4.02 1mpaL1 GLY 71 H 0.11 0.20 0.20 -0.55 8.43 8.40 1mpaL1 GLY 71 HA2 0.04 0.14 0.54 -0.51 4.01 4.22 1mpaL1 GLY 71 HA3 0.43 0.07 0.86 -0.51 4.01 4.86 1mpaL1 SER 72 H -0.51 0.65 0.24 -0.55 8.46 8.29 1mpaL1 SER 72 HA 0.07 0.05 0.54 -0.75 4.49 4.40 1mpaL1 SER 72 HB2 -0.00 0.16 -0.15 -0.04 3.95 3.92 1mpaL1 SER 72 HB3 -0.08 -0.00 -0.02 -0.04 3.93 3.79 1mpaL1 GLY 73 H 0.04 0.19 0.06 -0.55 8.43 8.17 1mpaL1 GLY 73 HA2 0.03 -0.02 0.43 -0.51 4.01 3.95 1mpaL1 GLY 73 HA3 -0.06 0.11 0.39 -0.51 4.01 3.94 1mpaL1 THR 74 H -0.27 0.45 0.60 -0.55 8.28 8.51 1mpaL1 THR 74 HA -0.02 0.14 0.72 -0.75 4.39 4.49 1mpaL1 THR 74 HB -0.09 -0.04 0.05 -0.04 4.32 4.20 1mpaL1 THR 74 HG23 -0.05 0.01 -0.01 -0.04 1.22 1.13 1mpaL1 ASP 75 H -0.64 0.44 0.26 -0.55 8.40 7.92 1mpaL1 ASP 75 HA -0.19 0.27 1.04 -0.75 4.63 5.00 1mpaL1 ASP 75 HB2 -0.14 -0.01 -0.03 -0.04 2.71 2.49 1mpaL1 ASP 75 HB3 -0.20 -0.03 0.23 -0.04 2.70 2.66 1mpaL1 PHE 76 H 0.08 0.88 0.48 -0.55 8.34 9.23 1mpaL1 PHE 76 HA 0.11 0.12 1.20 -0.75 4.62 5.30 1mpaL1 PHE 76 HB2 0.07 -0.01 -0.08 -0.04 3.15 3.10 1mpaL1 PHE 76 HB3 0.21 0.12 0.00 -0.04 3.06 3.35 1mpaL1 PHE 76 HD2 0.01 0.10 -0.33 -0.04 7.28 7.02 1mpaL1 PHE 76 HE2 -0.02 0.04 -0.42 -0.04 7.38 6.95 1mpaL1 PHE 76 HZ -0.01 -0.01 -0.44 -0.04 7.32 6.81 1mpaL1 THR 77 H 0.38 0.71 0.39 -0.55 8.28 9.22 1mpaL1 THR 77 HA 0.31 0.26 1.12 -0.75 4.39 5.32 1mpaL1 THR 77 HB 0.10 -0.06 0.01 -0.04 4.32 4.32 1mpaL1 THR 77 HG23 -0.02 0.01 -0.25 -0.04 1.22 0.92 1mpaL1 LEU 78 H -0.27 0.54 0.38 -0.55 8.37 8.48 1mpaL1 LEU 78 HA -0.59 0.27 0.99 -0.75 4.35 4.26 1mpaL1 LEU 78 HB2 -3.52 -0.03 -0.03 -0.04 1.64 -1.98 1mpaL1 LEU 78 HB3 -1.70 -0.06 0.07 -0.04 1.64 -0.10 1mpaL1 LEU 78 HG -0.53 0.00 -0.46 -0.04 1.64 0.61 1mpaL1 LEU 78 HD13 -0.36 0.02 -0.02 -0.04 0.93 0.53 1mpaL1 LEU 78 HD23 -0.49 -0.02 -0.16 -0.04 0.89 0.19 1mpaL1 LYS 79 H -0.25 0.54 0.36 -0.55 8.42 8.52 1mpaL1 LYS 79 HA -0.21 0.25 1.21 -0.75 4.32 4.82 1mpaL1 LYS 79 HB2 -0.11 -0.03 -0.20 -0.04 1.87 1.49 1mpaL1 LYS 79 HB3 -0.11 -0.02 0.03 -0.04 1.79 1.66 1mpaL1 LYS 79 HG2 -0.13 0.04 -0.47 -0.04 1.46 0.86 1mpaL1 LYS 79 HG3 -0.10 0.04 -0.04 -0.04 1.46 1.31 1mpaL1 LYS 79 HD2 -0.06 -0.04 -0.11 -0.04 1.69 1.43 1mpaL1 LYS 79 HD3 -0.08 -0.01 -0.16 -0.04 1.68 1.40 1mpaL1 LYS 79 HE2 -0.05 -0.04 -0.06 -0.04 2.99 2.80 1mpaL1 LYS 79 HE3 -0.08 0.03 -0.09 -0.04 2.99 2.82 1mpaL1 ILE 80 H -0.19 0.72 0.26 -0.55 8.25 8.49 1mpaL1 ILE 80 HA -0.39 0.23 0.81 -0.75 4.18 4.08 1mpaL1 ILE 80 HB -0.20 -0.07 0.04 -0.04 1.89 1.62 1mpaL1 ILE 80 HG12 -0.16 0.05 -0.25 -0.04 1.49 1.09 1mpaL1 ILE 80 HG13 -0.28 -0.04 -0.31 -0.04 1.21 0.54 1mpaL1 ILE 80 HG23 -0.37 0.00 -0.11 -0.04 0.93 0.41 1mpaL1 ILE 80 HD13 -0.31 -0.00 -0.15 -0.04 0.88 0.37 1mpaL1 SER 81 H -0.23 0.71 0.27 -0.55 8.46 8.67 1mpaL1 SER 81 HA -0.10 0.05 0.64 -0.75 4.49 4.32 1mpaL1 SER 81 HB2 -0.08 -0.04 0.08 -0.04 3.95 3.86 1mpaL1 SER 81 HB3 -0.10 0.07 0.10 -0.04 3.93 3.96 1mpaL1 ARG 82 H -0.19 0.13 -0.06 -0.55 8.46 7.79 1mpaL1 ARG 82 HA -0.08 0.42 0.56 -0.75 4.34 4.49 1mpaL1 ARG 82 HB2 -0.08 0.03 -0.26 -0.04 1.90 1.55 1mpaL1 ARG 82 HB3 -0.10 -0.12 0.02 -0.04 1.80 1.56 1mpaL1 ARG 82 HG2 -0.05 -0.05 -0.07 -0.04 1.67 1.46 1mpaL1 ARG 82 HG3 -0.05 0.19 0.13 -0.04 1.67 1.90 1mpaL1 ARG 82 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.11 1mpaL1 ARG 82 HD3 -0.04 0.02 -0.01 -0.04 3.22 3.14 1mpaL1 VAL 83 H -0.06 0.42 -0.01 -0.55 8.24 8.03 1mpaL1 VAL 83 HA -0.07 0.15 0.97 -0.75 4.13 4.42 1mpaL1 VAL 83 HB -0.03 0.02 -0.02 -0.04 2.12 2.05 1mpaL1 VAL 83 HG13 0.01 -0.00 -0.25 -0.04 0.97 0.69 1mpaL1 VAL 83 HG23 -0.07 0.08 -0.33 -0.04 0.95 0.60 1mpaL1 GLU 84 H 0.00 0.22 0.16 -0.55 8.60 8.43 1mpaL1 GLU 84 HA -0.01 0.19 0.82 -0.75 4.29 4.54 1mpaL1 GLU 84 HB2 0.02 -0.00 0.05 -0.04 2.09 2.11 1mpaL1 GLU 84 HB3 0.01 -0.04 0.13 -0.04 1.99 2.04 1mpaL1 GLU 84 HG2 -0.02 0.06 -0.04 -0.04 2.34 2.31 1mpaL1 GLU 84 HG3 -0.03 -0.02 -0.49 -0.04 2.34 1.76 1mpaL1 ALA 85 H -0.00 0.20 0.14 -0.55 8.40 8.19 1mpaL1 ALA 85 HA -0.00 0.10 0.32 -0.75 4.34 4.01 1mpaL1 ALA 85 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 1mpaL1 GLU 86 H 0.03 0.00 -0.30 -0.55 8.60 7.79 1mpaL1 GLU 86 HA 0.03 0.10 0.40 -0.75 4.29 4.07 1mpaL1 GLU 86 HB2 0.08 -0.04 -0.02 -0.04 2.09 2.07 1mpaL1 GLU 86 HB3 0.07 0.07 -0.02 -0.04 1.99 2.06 1mpaL1 GLU 86 HG2 0.03 0.04 0.04 -0.04 2.34 2.40 1mpaL1 GLU 86 HG3 0.03 -0.08 0.05 -0.04 2.34 2.30 1mpaL1 ASP 87 H 0.09 0.18 -0.33 -0.55 8.40 7.79 1mpaL1 ASP 87 HA 0.23 0.05 0.26 -0.75 4.63 4.42 1mpaL1 ASP 87 HB2 0.15 0.12 -0.02 -0.04 2.71 2.92 1mpaL1 ASP 87 HB3 0.40 0.00 0.03 -0.04 2.70 3.09 1mpaL1 LEU 88 H 0.06 0.18 -0.98 -0.55 8.37 7.09 1mpaL1 LEU 88 HA 0.08 0.03 0.44 -0.75 4.35 4.14 1mpaL1 LEU 88 HB2 0.02 0.32 0.14 -0.04 1.64 2.08 1mpaL1 LEU 88 HB3 0.01 -0.05 0.12 -0.04 1.64 1.69 1mpaL1 LEU 88 HG 0.01 -0.03 -0.05 -0.04 1.64 1.53 1mpaL1 LEU 88 HD13 0.04 -0.02 0.09 -0.04 0.93 1.00 1mpaL1 LEU 88 HD23 -0.02 -0.06 -0.23 -0.04 0.89 0.53 1mpaL1 GLY 89 H 0.06 0.28 0.39 -0.55 8.43 8.61 1mpaL1 GLY 89 HA2 -0.03 -0.04 0.35 -0.51 4.01 3.79 1mpaL1 GLY 89 HA3 -0.13 0.16 0.50 -0.51 4.01 4.02 1mpaL1 VAL 90 H -0.09 0.58 0.26 -0.55 8.24 8.44 1mpaL1 VAL 90 HA 0.01 0.30 0.91 -0.75 4.13 4.59 1mpaL1 VAL 90 HB -0.07 -0.00 -0.04 -0.04 2.12 1.97 1mpaL1 VAL 90 HG13 0.04 -0.01 0.08 -0.04 0.97 1.04 1mpaL1 VAL 90 HG23 -0.57 -0.06 -0.16 -0.04 0.95 0.12 1mpaL1 PHE 91 H 0.29 0.60 0.25 -0.55 8.34 8.93 1mpaL1 PHE 91 HA 0.18 0.29 1.06 -0.75 4.62 5.39 1mpaL1 PHE 91 HB2 0.14 -0.02 0.11 -0.04 3.15 3.33 1mpaL1 PHE 91 HB3 0.29 0.02 -0.05 -0.04 3.06 3.28 1mpaL1 PHE 91 HD2 0.07 0.08 -0.06 -0.04 7.28 7.34 1mpaL1 PHE 91 HE2 0.14 -0.00 -0.09 -0.04 7.38 7.39 1mpaL1 PHE 91 HZ 0.18 -0.01 -0.05 -0.04 7.32 7.40 1mpaL1 PHE 92 H 0.55 0.68 0.26 -0.55 8.34 9.28 1mpaL1 PHE 92 HA 0.23 0.12 0.85 -0.75 4.62 5.06 1mpaL1 PHE 92 HB2 0.33 -0.08 -0.04 -0.04 3.15 3.31 1mpaL1 PHE 92 HB3 0.28 0.02 -0.05 -0.04 3.06 3.26 1mpaL1 PHE 92 HD2 0.11 0.05 -0.19 -0.04 7.28 7.20 1mpaL1 PHE 92 HE2 -0.01 0.09 -0.13 -0.04 7.38 7.28 1mpaL1 PHE 92 HZ -0.03 0.01 -0.07 -0.04 7.32 7.19 1mpaL1 CYS 93 H 0.16 0.12 0.22 -0.55 8.50 8.46 1mpaL1 CYS 93 HA -0.55 0.32 1.05 -0.75 4.58 4.65 1mpaL1 CYS 93 HB2 -1.08 0.06 -0.02 -0.04 2.97 1.89 1mpaL1 CYS 93 HB3 -1.98 0.04 -0.13 -0.04 2.97 0.86 1mpaL1 SER 94 H -0.30 0.79 0.42 -0.55 8.46 8.82 1mpaL1 SER 94 HA -0.17 0.29 1.16 -0.75 4.49 5.01 1mpaL1 SER 94 HB2 0.30 -0.05 -0.22 -0.04 3.95 3.94 1mpaL1 SER 94 HB3 0.19 -0.09 -0.12 -0.04 3.93 3.87 1mpaL1 GLN 95 H -0.30 0.61 0.36 -0.55 8.47 8.60 1mpaL1 GLN 95 HE21 0.02 0.40 -0.02 -0.04 6.97 7.32 1mpaL1 GLN 95 HE22 -0.06 -0.03 0.11 -0.04 7.69 7.67 1mpaL1 GLN 95 HA -0.21 0.23 1.00 -0.75 4.36 4.62 1mpaL1 GLN 95 HB2 -0.14 0.01 -0.17 -0.04 2.15 1.82 1mpaL1 GLN 95 HB3 -0.13 0.00 0.25 -0.04 2.02 2.10 1mpaL1 GLN 95 HG2 0.02 -0.02 0.01 -0.04 2.40 2.37 1mpaL1 GLN 95 HG3 -0.05 0.05 -0.08 -0.04 2.39 2.26 1mpaL1 SER 96 H -0.04 0.51 0.30 -0.55 8.46 8.68 1mpaL1 SER 96 HA -0.03 0.28 0.99 -0.75 4.49 4.97 1mpaL1 SER 96 HB2 -0.08 0.02 0.19 -0.04 3.95 4.04 1mpaL1 SER 96 HB3 0.03 0.02 -0.05 -0.04 3.93 3.88 1mpaL1 THR 97 H 0.11 0.15 0.11 -0.55 8.28 8.10 1mpaL1 THR 97 HA 0.14 0.15 0.79 -0.75 4.39 4.72 1mpaL1 THR 97 HB 0.41 -0.07 0.15 -0.04 4.32 4.77 1mpaL1 THR 97 HG23 0.21 0.13 0.20 -0.04 1.22 1.72 1mpaL1 HIS 98 H 0.13 0.10 -0.24 -0.55 8.41 7.86 1mpaL1 HIS 98 HA 0.03 0.17 0.77 -0.75 4.63 4.85 1mpaL1 HIS 98 HB2 -0.00 0.03 -0.19 -0.04 3.26 3.05 1mpaL1 HIS 98 HB3 0.00 0.06 -0.13 -0.04 3.20 3.10 1mpaL1 HIS 98 HD2 0.00 0.01 -0.07 -0.04 6.97 6.87 1mpaL1 HIS 98 HE1 0.04 0.32 0.09 -0.04 7.75 8.15 1mpaL1 VAL 99 H 0.09 0.21 0.06 -0.55 8.24 8.05 1mpaL1 VAL 99 HA 0.02 0.02 0.59 -0.75 4.13 4.00 1mpaL1 VAL 99 HB 0.02 0.01 0.11 -0.04 2.12 2.22 1mpaL1 VAL 99 HG13 0.01 0.00 -0.10 -0.04 0.97 0.84 1mpaL1 VAL 99 HG23 0.01 -0.01 -0.14 -0.04 0.95 0.77 1mpaL1 PRO 100 HA 0.00 -0.06 0.43 -0.51 4.44 4.31 1mpaL1 PRO 100 HB2 0.01 0.23 0.05 -0.04 2.28 2.53 1mpaL1 PRO 100 HB3 0.01 -0.02 0.11 -0.04 2.02 2.08 1mpaL1 PRO 100 HG2 0.00 -0.02 0.03 -0.04 2.03 2.01 1mpaL1 PRO 100 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 1mpaL1 PRO 100 HD2 0.01 0.16 0.40 -0.04 3.68 4.21 1mpaL1 PRO 100 HD3 0.01 0.06 0.10 -0.04 3.65 3.79 1mpaL1 ARG 101 H -0.02 0.01 0.21 -0.55 8.46 8.11 1mpaL1 ARG 101 HA -0.09 0.32 0.81 -0.75 4.34 4.63 1mpaL1 ARG 101 HB2 -0.08 -0.03 0.22 -0.04 1.90 1.96 1mpaL1 ARG 101 HB3 -0.06 -0.08 0.21 -0.04 1.80 1.83 1mpaL1 ARG 101 HG2 -0.35 -0.05 -0.17 -0.04 1.67 1.05 1mpaL1 ARG 101 HG3 -0.44 0.15 0.04 -0.04 1.67 1.38 1mpaL1 ARG 101 HD2 -0.26 -0.05 -0.12 -0.04 3.22 2.75 1mpaL1 ARG 101 HD3 -0.10 -0.03 -0.05 -0.04 3.22 3.00 1mpaL1 THR 102 H -0.21 0.34 0.44 -0.55 8.28 8.30 1mpaL1 THR 102 HA -0.01 0.17 0.85 -0.75 4.39 4.65 1mpaL1 THR 102 HB 0.01 -0.02 0.19 -0.04 4.32 4.45 1mpaL1 THR 102 HG23 -0.02 0.08 -0.17 -0.04 1.22 1.07 1mpaL1 PHE 103 H 0.22 0.22 0.23 -0.55 8.34 8.45 1mpaL1 PHE 103 HA 0.01 0.19 1.06 -0.75 4.62 5.13 1mpaL1 PHE 103 HB2 -0.05 0.05 0.05 -0.04 3.15 3.16 1mpaL1 PHE 103 HB3 -0.01 -0.01 0.10 -0.04 3.06 3.10 1mpaL1 PHE 103 HD2 -0.07 -0.02 -0.13 -0.04 7.28 7.02 1mpaL1 PHE 103 HE2 -0.29 0.00 -0.15 -0.04 7.38 6.91 1mpaL1 PHE 103 HZ -0.19 -0.01 -0.11 -0.04 7.32 6.97 1mpaL1 GLY 104 H 0.27 0.37 0.33 -0.55 8.43 8.84 1mpaL1 GLY 104 HA2 0.11 0.32 0.71 -0.51 4.01 4.65 1mpaL1 GLY 104 HA3 0.13 -0.08 0.37 -0.51 4.01 3.92 1mpaL1 GLY 105 H 0.11 0.11 0.24 -0.55 8.43 8.34 1mpaL1 GLY 105 HA2 0.16 0.10 0.49 -0.51 4.01 4.25 1mpaL1 GLY 105 HA3 0.08 0.02 0.40 -0.51 4.01 4.01 1mpaL1 GLY 106 H 0.04 -0.07 -0.12 -0.55 8.43 7.74 1mpaL1 GLY 106 HA2 -0.56 0.11 0.17 -0.51 4.01 3.22 1mpaL1 GLY 106 HA3 -0.50 0.19 0.74 -0.51 4.01 3.93 1mpaL1 THR 107 H -0.14 0.15 0.08 -0.55 8.28 7.81 1mpaL1 THR 107 HA 0.02 0.25 0.70 -0.75 4.39 4.60 1mpaL1 THR 107 HB 0.16 -0.05 0.08 -0.04 4.32 4.47 1mpaL1 THR 107 HG23 0.06 -0.03 -0.32 -0.04 1.22 0.88 1mpaL1 LYS 108 H 0.02 0.48 0.15 -0.55 8.42 8.52 1mpaL1 LYS 108 HA 0.07 0.21 0.83 -0.75 4.32 4.68 1mpaL1 LYS 108 HB2 0.01 0.00 0.13 -0.04 1.87 1.97 1mpaL1 LYS 108 HB3 0.03 -0.07 0.19 -0.04 1.79 1.90 1mpaL1 LYS 108 HG2 0.06 0.01 -0.26 -0.04 1.46 1.22 1mpaL1 LYS 108 HG3 0.04 0.08 -0.02 -0.04 1.46 1.52 1mpaL1 LYS 108 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.62 1mpaL1 LYS 108 HD3 0.04 -0.03 -0.04 -0.04 1.68 1.61 1mpaL1 LYS 108 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1mpaL1 LYS 108 HE3 0.02 0.02 -0.04 -0.04 2.99 2.94 1mpaL1 LEU 109 H 0.18 0.55 0.37 -0.55 8.37 8.92 1mpaL1 LEU 109 HA 0.09 0.15 0.78 -0.75 4.35 4.61 1mpaL1 LEU 109 HB2 0.39 0.03 0.08 -0.04 1.64 2.10 1mpaL1 LEU 109 HB3 0.26 -0.04 0.13 -0.04 1.64 1.94 1mpaL1 LEU 109 HG 0.02 0.01 -0.06 -0.04 1.64 1.57 1mpaL1 LEU 109 HD13 0.11 -0.01 -0.16 -0.04 0.93 0.83 1mpaL1 LEU 109 HD23 0.06 0.02 -0.29 -0.04 0.89 0.64 1mpaL1 GLU 110 H 0.06 0.47 0.01 -0.55 8.60 8.60 1mpaL1 GLU 110 HA 0.09 0.09 0.84 -0.75 4.29 4.55 1mpaL1 GLU 110 HB2 0.07 -0.05 -0.05 -0.04 2.09 2.02 1mpaL1 GLU 110 HB3 0.12 0.06 -0.04 -0.04 1.99 2.09 1mpaL1 GLU 110 HG2 0.09 0.02 -0.14 -0.04 2.34 2.27 1mpaL1 GLU 110 HG3 0.06 -0.03 -0.39 -0.04 2.34 1.94 1mpaL1 ILE 111 H 0.06 0.09 0.12 -0.55 8.25 7.97 1mpaL1 ILE 111 HA 0.03 0.29 0.58 -0.75 4.18 4.33 1mpaL1 ILE 111 HB -0.02 -0.05 0.08 -0.04 1.89 1.86 1mpaL1 ILE 111 HG12 0.00 0.04 -0.18 -0.04 1.49 1.31 1mpaL1 ILE 111 HG13 0.03 -0.00 -0.16 -0.04 1.21 1.04 1mpaL1 ILE 111 HG23 -0.09 -0.02 -0.20 -0.04 0.93 0.58 1mpaL1 ILE 111 HD13 -0.02 0.01 -0.17 -0.04 0.88 0.65 1mpaL1 LYS 112 H 0.01 0.45 0.41 -0.55 8.42 8.73 1mpaL1 LYS 112 HA 0.19 0.13 0.84 -0.75 4.32 4.72 1mpaL1 LYS 112 HB2 0.04 -0.03 -0.22 -0.04 1.87 1.62 1mpaL1 LYS 112 HB3 0.07 0.01 -0.09 -0.04 1.79 1.74 1mpaL1 LYS 112 HG2 0.16 0.03 -0.03 -0.04 1.46 1.58 1mpaL1 LYS 112 HG3 0.08 -0.01 -0.25 -0.04 1.46 1.24 1mpaL1 LYS 112 HD2 0.05 -0.04 -0.13 -0.04 1.69 1.54 1mpaL1 LYS 112 HD3 0.09 0.01 -0.05 -0.04 1.68 1.69 1mpaL1 LYS 112 HE2 0.04 -0.02 -0.05 -0.04 2.99 2.92 1mpaL1 LYS 112 HE3 0.06 -0.01 -0.07 -0.04 2.99 2.93 1mpaL1 ARG 113 H -0.07 0.27 0.16 -0.55 8.46 8.27 1mpaL1 ARG 113 HA -0.09 0.06 0.64 -0.75 4.34 4.20 1mpaL1 ARG 113 HB2 -0.22 -0.09 0.16 -0.04 1.90 1.71 1mpaL1 ARG 113 HB3 -0.27 0.03 -0.11 -0.04 1.80 1.40 1mpaL1 ARG 113 HG2 -1.34 -0.06 -0.15 -0.04 1.67 0.08 1mpaL1 ARG 113 HG3 -1.17 0.18 -0.19 -0.04 1.67 0.44 1mpaL1 ARG 113 HD2 -0.40 0.01 -0.02 -0.04 3.22 2.77 1mpaL1 ARG 113 HD3 -0.62 -0.05 -0.31 -0.04 3.22 2.19 1mpaL1 ALA 114 H -0.06 0.10 0.13 -0.55 8.40 8.03 1mpaL1 ALA 114 HA 0.09 0.07 0.58 -0.75 4.34 4.32 1mpaL1 ALA 114 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 1mpaL1 ASP 115 H 0.14 0.04 0.14 -0.55 8.40 8.17 1mpaL1 ASP 115 HA 0.42 0.10 0.40 -0.75 4.63 4.80 1mpaL1 ASP 115 HB2 0.14 -0.04 0.07 -0.04 2.71 2.83 1mpaL1 ASP 115 HB3 0.21 0.09 0.08 -0.04 2.70 3.03 1mpaL1 ALA 116 H 0.35 0.69 0.33 -0.55 8.40 9.21 1mpaL1 ALA 116 HA 0.12 0.06 0.77 -0.75 4.34 4.54 1mpaL1 ALA 116 HB3 0.16 0.03 -0.05 -0.04 1.41 1.51 1mpaL1 ALA 117 H 0.06 0.13 0.16 -0.55 8.40 8.21 1mpaL1 ALA 117 HA -0.23 0.04 0.66 -0.75 4.34 4.05 1mpaL1 ALA 117 HB3 -0.01 0.00 0.08 -0.04 1.41 1.45 1mpaL1 PRO 118 HA 0.10 0.33 0.16 -0.51 4.44 4.53 1mpaL1 PRO 118 HB2 -0.16 -0.04 -0.19 -0.04 2.28 1.85 1mpaL1 PRO 118 HB3 -0.46 0.01 -0.10 -0.04 2.02 1.43 1mpaL1 PRO 118 HG2 -0.20 0.01 -0.07 -0.04 2.03 1.73 1mpaL1 PRO 118 HG3 -0.43 0.01 -0.07 -0.04 2.03 1.50 1mpaL1 PRO 118 HD2 -0.28 0.06 0.16 -0.04 3.68 3.58 1mpaL1 PRO 118 HD3 -0.92 0.13 0.16 -0.04 3.65 2.98 1mpaL1 THR 119 H 0.07 0.46 0.18 -0.55 8.28 8.44 1mpaL1 THR 119 HA 0.00 0.14 0.84 -0.75 4.39 4.62 1mpaL1 THR 119 HB 0.06 -0.10 0.15 -0.04 4.32 4.38 1mpaL1 THR 119 HG23 0.04 -0.00 -0.07 -0.04 1.22 1.14 1mpaL1 VAL 120 H -0.02 0.17 0.08 -0.55 8.24 7.92 1mpaL1 VAL 120 HA 0.00 0.45 1.09 -0.75 4.13 4.92 1mpaL1 VAL 120 HB -0.07 -0.00 -0.08 -0.04 2.12 1.93 1mpaL1 VAL 120 HG13 -0.12 0.00 -0.15 -0.04 0.97 0.67 1mpaL1 VAL 120 HG23 -0.09 0.01 -0.19 -0.04 0.95 0.64 1mpaL1 SER 121 H -0.01 0.34 0.27 -0.55 8.46 8.51 1mpaL1 SER 121 HA -0.14 0.10 0.69 -0.75 4.49 4.38 1mpaL1 SER 121 HB2 0.16 -0.07 0.09 -0.04 3.95 4.09 1mpaL1 SER 121 HB3 -0.34 0.04 0.01 -0.04 3.93 3.61 1mpaL1 ILE 122 H -0.26 0.20 0.15 -0.55 8.25 7.79 1mpaL1 ILE 122 HA -0.05 0.33 1.02 -0.75 4.18 4.72 1mpaL1 ILE 122 HB 0.03 -0.04 -0.14 -0.04 1.89 1.71 1mpaL1 ILE 122 HG12 0.39 0.01 -0.18 -0.04 1.49 1.66 1mpaL1 ILE 122 HG13 0.38 0.02 -0.08 -0.04 1.21 1.49 1mpaL1 ILE 122 HG23 0.11 -0.02 -0.15 -0.04 0.93 0.83 1mpaL1 ILE 122 HD13 0.46 -0.02 -0.19 -0.04 0.88 1.09 1mpaL1 PHE 123 H 0.06 0.59 0.29 -0.55 8.34 8.72 1mpaL1 PHE 123 HA -0.14 0.17 0.79 -0.75 4.62 4.69 1mpaL1 PHE 123 HB2 -0.16 -0.07 0.13 -0.04 3.15 3.01 1mpaL1 PHE 123 HB3 -0.12 0.06 0.03 -0.04 3.06 2.99 1mpaL1 PHE 123 HD2 -0.24 0.03 -0.10 -0.04 7.28 6.92 1mpaL1 PHE 123 HE2 0.11 -0.03 -0.08 -0.04 7.38 7.34 1mpaL1 PHE 123 HZ 0.15 -0.02 -0.07 -0.04 7.32 7.34 1mpaL1 PRO 124 HA -0.36 0.05 0.44 -0.51 4.44 4.06 1mpaL1 PRO 124 HB2 -0.23 0.06 -0.02 -0.04 2.28 2.05 1mpaL1 PRO 124 HB3 -0.43 0.01 0.07 -0.04 2.02 1.63 1mpaL1 PRO 124 HG2 -0.43 0.04 0.05 -0.04 2.03 1.64 1mpaL1 PRO 124 HG3 -1.45 0.04 -0.03 -0.04 2.03 0.55 1mpaL1 PRO 124 HD2 -0.11 0.09 0.19 -0.04 3.68 3.81 1mpaL1 PRO 124 HD3 -0.29 0.22 0.06 -0.04 3.65 3.59 1mpaL1 PRO 125 HA -0.21 0.17 0.34 -0.51 4.44 4.23 1mpaL1 PRO 125 HB2 -0.39 0.03 -0.03 -0.04 2.28 1.84 1mpaL1 PRO 125 HB3 -0.33 -0.09 0.10 -0.04 2.02 1.66 1mpaL1 PRO 125 HG2 -1.82 0.05 -0.05 -0.04 2.03 0.17 1mpaL1 PRO 125 HG3 -0.61 0.04 -0.36 -0.04 2.03 1.05 1mpaL1 PRO 125 HD2 -0.55 0.09 0.12 -0.04 3.68 3.30 1mpaL1 PRO 125 HD3 -0.40 0.12 0.11 -0.04 3.65 3.45 1mpaL1 SER 126 H -0.12 0.06 0.20 -0.55 8.46 8.05 1mpaL1 SER 126 HA -0.07 0.26 0.76 -0.75 4.49 4.69 1mpaL1 SER 126 HB2 -0.05 -0.10 0.12 -0.04 3.95 3.88 1mpaL1 SER 126 HB3 -0.07 0.17 0.11 -0.04 3.93 4.10 1mpaL1 SER 127 H -0.03 0.23 0.18 -0.55 8.46 8.29 1mpaL1 SER 127 HA -0.02 0.13 0.40 -0.75 4.49 4.25 1mpaL1 SER 127 HB2 -0.01 0.05 0.03 -0.04 3.95 3.98 1mpaL1 SER 127 HB3 -0.01 0.09 0.11 -0.04 3.93 4.08 1mpaL1 GLU 128 H -0.03 0.08 -0.10 -0.55 8.60 8.00 1mpaL1 GLU 128 HA -0.02 0.11 0.29 -0.75 4.29 3.92 1mpaL1 GLU 128 HB2 -0.03 -0.02 0.01 -0.04 2.09 2.00 1mpaL1 GLU 128 HB3 -0.02 0.07 0.01 -0.04 1.99 2.00 1mpaL1 GLU 128 HG2 -0.02 0.03 0.03 -0.04 2.34 2.34 1mpaL1 GLU 128 HG3 -0.03 -0.07 0.08 -0.04 2.34 2.28 1mpaL1 GLN 129 H -0.05 0.04 -0.40 -0.55 8.47 7.51 1mpaL1 GLN 129 HE21 -0.09 0.03 -0.07 -0.04 6.97 6.80 1mpaL1 GLN 129 HE22 -0.06 0.05 -0.11 -0.04 7.69 7.53 1mpaL1 GLN 129 HA -0.04 0.13 0.59 -0.75 4.36 4.29 1mpaL1 GLN 129 HB2 -0.06 -0.02 0.07 -0.04 2.15 2.09 1mpaL1 GLN 129 HB3 -0.09 0.03 0.11 -0.04 2.02 2.03 1mpaL1 GLN 129 HG2 -0.06 0.05 -0.24 -0.04 2.40 2.11 1mpaL1 GLN 129 HG3 -0.05 0.03 -0.01 -0.04 2.39 2.31 1mpaL1 LEU 130 H -0.05 0.52 0.00 -0.55 8.37 8.29 1mpaL1 LEU 130 HA -0.03 0.26 0.48 -0.75 4.35 4.30 1mpaL1 LEU 130 HB2 -0.01 0.06 0.16 -0.04 1.64 1.81 1mpaL1 LEU 130 HB3 0.02 -0.03 0.00 -0.04 1.64 1.58 1mpaL1 LEU 130 HG -0.10 0.05 -0.00 -0.04 1.64 1.54 1mpaL1 LEU 130 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.82 1mpaL1 LEU 130 HD23 -0.07 0.08 -0.03 -0.04 0.89 0.83 1mpaL1 THR 131 H -0.02 0.44 -0.27 -0.55 8.28 7.89 1mpaL1 THR 131 HA -0.00 0.01 0.31 -0.75 4.39 3.95 1mpaL1 THR 131 HB -0.01 0.15 0.03 -0.04 4.32 4.45 1mpaL1 THR 131 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.02 1mpaL1 SER 132 H -0.02 0.32 -0.47 -0.55 8.46 7.75 1mpaL1 SER 132 HA -0.01 0.07 0.58 -0.75 4.49 4.37 1mpaL1 SER 132 HB2 -0.02 -0.01 0.08 -0.04 3.95 3.96 1mpaL1 SER 132 HB3 -0.02 -0.06 0.15 -0.04 3.93 3.96 1mpaL1 GLY 133 H -0.01 0.55 -0.27 -0.55 8.43 8.15 1mpaL1 GLY 133 HA2 0.00 -0.01 0.34 -0.51 4.01 3.84 1mpaL1 GLY 133 HA3 -0.00 0.14 0.79 -0.51 4.01 4.42 1mpaL1 GLY 134 H -0.03 0.33 0.03 -0.55 8.43 8.22 1mpaL1 GLY 134 HA2 -0.03 0.12 1.00 -0.51 4.01 4.59 1mpaL1 GLY 134 HA3 -0.04 0.05 0.23 -0.51 4.01 3.74 1mpaL1 ALA 135 H -0.08 0.50 -0.02 -0.55 8.40 8.26 1mpaL1 ALA 135 HA -0.22 0.07 0.64 -0.75 4.34 4.08 1mpaL1 ALA 135 HB3 -0.33 0.02 -0.17 -0.04 1.41 0.88 1mpaL1 SER 136 H -0.17 0.09 0.01 -0.55 8.46 7.85 1mpaL1 SER 136 HA -0.18 0.26 0.89 -0.75 4.49 4.71 1mpaL1 SER 136 HB2 -0.11 -0.09 0.11 -0.04 3.95 3.82 1mpaL1 SER 136 HB3 -0.11 0.10 -0.08 -0.04 3.93 3.79 1mpaL1 VAL 137 H -0.29 0.70 0.39 -0.55 8.24 8.49 1mpaL1 VAL 137 HA -0.13 0.23 0.76 -0.75 4.13 4.23 1mpaL1 VAL 137 HB -0.50 -0.07 0.11 -0.04 2.12 1.61 1mpaL1 VAL 137 HG13 0.27 0.01 -0.07 -0.04 0.97 1.13 1mpaL1 VAL 137 HG23 -0.27 0.01 -0.05 -0.04 0.95 0.61 1mpaL1 VAL 138 H 0.05 0.61 0.29 -0.55 8.24 8.64 1mpaL1 VAL 138 HA 0.07 0.21 1.13 -0.75 4.13 4.79 1mpaL1 VAL 138 HB -0.08 -0.02 0.01 -0.04 2.12 1.99 1mpaL1 VAL 138 HG13 -0.45 0.00 -0.19 -0.04 0.97 0.28 1mpaL1 VAL 138 HG23 -0.08 0.02 -0.32 -0.04 0.95 0.52 1mpaL1 CYS 139 H 0.16 0.76 0.35 -0.55 8.50 9.22 1mpaL1 CYS 139 HA -0.02 0.54 1.16 -0.75 4.58 5.50 1mpaL1 CYS 139 HB2 0.08 -0.04 -0.14 -0.04 2.97 2.83 1mpaL1 CYS 139 HB3 0.00 -0.09 0.12 -0.04 2.97 2.96 1mpaL1 PHE 140 H 0.05 0.58 0.34 -0.55 8.34 8.76 1mpaL1 PHE 140 HA 0.06 0.22 1.14 -0.75 4.62 5.29 1mpaL1 PHE 140 HB2 0.16 -0.00 0.15 -0.04 3.15 3.42 1mpaL1 PHE 140 HB3 0.10 -0.01 -0.01 -0.04 3.06 3.10 1mpaL1 PHE 140 HD2 0.25 0.04 -0.05 -0.04 7.28 7.48 1mpaL1 PHE 140 HE2 -0.09 0.00 -0.11 -0.04 7.38 7.14 1mpaL1 PHE 140 HZ -0.06 -0.01 -0.11 -0.04 7.32 7.10 1mpaL1 LEU 141 H 0.16 0.75 0.28 -0.55 8.37 9.01 1mpaL1 LEU 141 HA 0.03 0.24 0.71 -0.75 4.35 4.58 1mpaL1 LEU 141 HB2 -0.04 -0.01 0.11 -0.04 1.64 1.65 1mpaL1 LEU 141 HB3 -0.19 0.00 -0.05 -0.04 1.64 1.36 1mpaL1 LEU 141 HG -0.10 0.05 -0.24 -0.04 1.64 1.30 1mpaL1 LEU 141 HD13 -0.14 -0.01 -0.25 -0.04 0.93 0.48 1mpaL1 LEU 141 HD23 -0.25 -0.00 -0.19 -0.04 0.89 0.41 1mpaL1 ASN 142 H 0.12 0.84 0.17 -0.55 8.53 9.11 1mpaL1 ASN 142 HA 0.17 0.12 1.07 -0.75 4.76 5.36 1mpaL1 ASN 142 HB2 0.09 0.10 0.08 -0.04 2.88 3.11 1mpaL1 ASN 142 HB3 0.06 -0.01 0.03 -0.04 2.79 2.83 1mpaL1 ASN 142 HD21 -0.11 -0.01 -0.07 -0.04 7.03 6.80 1mpaL1 ASN 142 HD22 0.03 0.03 -0.05 -0.04 7.74 7.71 1mpaL1 ASN 143 H 0.08 0.06 0.15 -0.55 8.53 8.27 1mpaL1 ASN 143 HA 0.04 0.05 0.28 -0.75 4.76 4.38 1mpaL1 ASN 143 HB2 0.06 0.05 -0.10 -0.04 2.88 2.85 1mpaL1 ASN 143 HB3 0.04 0.02 0.12 -0.04 2.79 2.94 1mpaL1 ASN 143 HD21 -0.00 -0.04 -0.02 -0.04 7.03 6.93 1mpaL1 ASN 143 HD22 0.01 0.04 -0.01 -0.04 7.74 7.73 1mpaL1 PHE 144 H 0.12 0.44 -0.08 -0.55 8.34 8.27 1mpaL1 PHE 144 HA 0.05 0.30 0.65 -0.75 4.62 4.86 1mpaL1 PHE 144 HB2 -0.29 0.08 0.02 -0.04 3.15 2.92 1mpaL1 PHE 144 HB3 -0.09 -0.09 -0.23 -0.04 3.06 2.60 1mpaL1 PHE 144 HD2 0.22 0.10 -0.35 -0.04 7.28 7.22 1mpaL1 PHE 144 HE2 0.22 0.01 -0.30 -0.04 7.38 7.27 1mpaL1 PHE 144 HZ 0.51 -0.01 -0.24 -0.04 7.32 7.54 1mpaL1 TYR 145 H 0.44 0.94 0.30 -0.55 8.29 9.43 1mpaL1 TYR 145 HA 0.36 -0.08 0.48 -0.75 4.56 4.56 1mpaL1 TYR 145 HB2 0.09 0.07 -0.28 -0.04 3.06 2.90 1mpaL1 TYR 145 HB3 0.15 -0.04 0.05 -0.04 2.98 3.10 1mpaL1 TYR 145 HD2 0.09 0.02 -0.10 -0.04 7.15 7.11 1mpaL1 TYR 145 HE2 0.13 0.07 0.01 -0.04 6.85 7.02 1mpaL1 PRO 146 HA -1.04 0.16 0.39 -0.51 4.44 3.44 1mpaL1 PRO 146 HB2 -0.27 -0.06 0.08 -0.04 2.28 1.98 1mpaL1 PRO 146 HB3 -0.59 0.11 0.12 -0.04 2.02 1.62 1mpaL1 PRO 146 HG2 -0.24 -0.00 0.06 -0.04 2.03 1.81 1mpaL1 PRO 146 HG3 -0.18 0.07 0.09 -0.04 2.03 1.96 1mpaL1 PRO 146 HD2 -0.14 0.08 0.59 -0.04 3.68 4.17 1mpaL1 PRO 146 HD3 -0.12 0.11 0.02 -0.04 3.65 3.62 1mpaL1 LYS 147 H -0.21 0.18 0.09 -0.55 8.42 7.93 1mpaL1 LYS 147 HA -0.18 0.09 0.17 -0.75 4.32 3.64 1mpaL1 LYS 147 HB2 -1.28 0.03 0.08 -0.04 1.87 0.65 1mpaL1 LYS 147 HB3 -0.40 -0.00 -0.01 -0.04 1.79 1.34 1mpaL1 LYS 147 HG2 -0.63 0.00 -0.02 -0.04 1.46 0.77 1mpaL1 LYS 147 HG3 -0.64 -0.00 0.06 -0.04 1.46 0.84 1mpaL1 LYS 147 HD2 -0.57 0.00 0.02 -0.04 1.69 1.10 1mpaL1 LYS 147 HD3 -2.24 0.01 -0.02 -0.04 1.68 -0.61 1mpaL1 LYS 147 HE2 -1.14 -0.02 -0.01 -0.04 2.99 1.78 1mpaL1 LYS 147 HE3 -0.16 0.06 -0.03 -0.04 2.99 2.82 1mpaL1 ASP 148 H -0.05 -0.01 -0.74 -0.55 8.40 7.06 1mpaL1 ASP 148 HA -0.01 0.12 0.77 -0.75 4.63 4.76 1mpaL1 ASP 148 HB2 -0.11 -0.06 0.07 -0.04 2.71 2.58 1mpaL1 ASP 148 HB3 -0.06 0.02 0.01 -0.04 2.70 2.62 1mpaL1 ILE 149 H 0.25 0.32 0.24 -0.55 8.25 8.52 1mpaL1 ILE 149 HA 0.08 0.26 0.63 -0.75 4.18 4.38 1mpaL1 ILE 149 HB 0.17 0.04 -0.40 -0.04 1.89 1.65 1mpaL1 ILE 149 HG12 -0.09 -0.05 -0.09 -0.04 1.49 1.22 1mpaL1 ILE 149 HG13 0.02 0.03 -0.03 -0.04 1.21 1.18 1mpaL1 ILE 149 HG23 0.15 -0.02 -0.35 -0.04 0.93 0.66 1mpaL1 ILE 149 HD13 -0.70 -0.02 -0.20 -0.04 0.88 -0.08 1mpaL1 ASN 150 H 0.01 0.45 0.21 -0.55 8.53 8.66 1mpaL1 ASN 150 HA 0.09 0.10 0.67 -0.75 4.76 4.87 1mpaL1 ASN 150 HB2 0.04 0.05 0.08 -0.04 2.88 3.01 1mpaL1 ASN 150 HB3 0.06 0.05 -0.07 -0.04 2.79 2.79 1mpaL1 ASN 150 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.92 1mpaL1 ASN 150 HD22 0.01 0.03 -0.07 -0.04 7.74 7.67 1mpaL1 VAL 151 H -0.03 0.17 0.13 -0.55 8.24 7.97 1mpaL1 VAL 151 HA -0.17 0.26 1.05 -0.75 4.13 4.51 1mpaL1 VAL 151 HB -0.39 0.01 -0.11 -0.04 2.12 1.59 1mpaL1 VAL 151 HG13 -0.22 -0.00 -0.23 -0.04 0.97 0.47 1mpaL1 VAL 151 HG23 -0.09 -0.01 -0.08 -0.04 0.95 0.72 1mpaL1 LYS 152 H -0.29 0.50 0.28 -0.55 8.42 8.35 1mpaL1 LYS 152 HA -0.07 0.14 0.89 -0.75 4.32 4.53 1mpaL1 LYS 152 HB2 -0.08 0.02 -0.17 -0.04 1.87 1.60 1mpaL1 LYS 152 HB3 -0.11 -0.06 0.02 -0.04 1.79 1.61 1mpaL1 LYS 152 HG2 -0.03 -0.02 -0.19 -0.04 1.46 1.17 1mpaL1 LYS 152 HG3 0.00 -0.00 -0.17 -0.04 1.46 1.25 1mpaL1 LYS 152 HD2 -0.02 -0.00 -0.12 -0.04 1.69 1.51 1mpaL1 LYS 152 HD3 0.00 -0.03 -0.08 -0.04 1.68 1.53 1mpaL1 LYS 152 HE2 -0.02 0.11 -0.14 -0.04 2.99 2.90 1mpaL1 LYS 152 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.87 1mpaL1 TRP 153 H 0.13 0.25 0.08 -0.55 7.97 7.88 1mpaL1 TRP 153 HE1 -0.01 -0.09 -0.22 -0.04 10.20 9.84 1mpaL1 TRP 153 HA -0.00 0.40 0.99 -0.75 4.62 5.26 1mpaL1 TRP 153 HB2 0.01 0.15 0.26 -0.04 3.23 3.61 1mpaL1 TRP 153 HB3 0.03 -0.02 0.05 -0.04 3.23 3.24 1mpaL1 TRP 153 HD1 0.01 0.03 -0.08 -0.04 7.22 7.14 1mpaL1 TRP 153 HE3 0.07 0.10 -0.11 -0.04 7.59 7.61 1mpaL1 TRP 153 HZ2 -0.02 0.14 -0.34 -0.04 7.44 7.17 1mpaL1 TRP 153 HZ3 0.11 0.01 -0.27 -0.04 7.13 6.93 1mpaL1 TRP 153 HH2 0.00 -0.01 -0.45 -0.04 7.19 6.69 1mpaL1 LYS 154 H 0.07 0.57 0.03 -0.55 8.42 8.54 1mpaL1 LYS 154 HA 0.03 0.33 0.64 -0.75 4.32 4.57 1mpaL1 LYS 154 HB2 -0.03 -0.00 -0.00 -0.04 1.87 1.79 1mpaL1 LYS 154 HB3 -0.04 -0.05 -0.39 -0.04 1.79 1.27 1mpaL1 LYS 154 HG2 -0.01 -0.02 -0.43 -0.04 1.46 0.96 1mpaL1 LYS 154 HG3 -0.04 0.01 -0.33 -0.04 1.46 1.06 1mpaL1 LYS 154 HD2 -0.03 0.16 -0.15 -0.04 1.69 1.63 1mpaL1 LYS 154 HD3 -0.03 -0.02 -0.16 -0.04 1.68 1.43 1mpaL1 LYS 154 HE2 -0.04 0.02 -0.11 -0.04 2.99 2.82 1mpaL1 LYS 154 HE3 -0.06 -0.01 -0.16 -0.04 2.99 2.72 1mpaL1 ILE 155 H -0.02 0.48 0.10 -0.55 8.25 8.26 1mpaL1 ILE 155 HA -0.23 0.13 0.63 -0.75 4.18 3.95 1mpaL1 ILE 155 HB -0.19 -0.09 0.22 -0.04 1.89 1.78 1mpaL1 ILE 155 HG12 0.08 0.04 0.01 -0.04 1.49 1.58 1mpaL1 ILE 155 HG13 0.05 -0.00 0.02 -0.04 1.21 1.23 1mpaL1 ILE 155 HG23 -0.43 0.03 0.03 -0.04 0.93 0.51 1mpaL1 ILE 155 HD13 0.08 0.01 -0.02 -0.04 0.88 0.91 1mpaL1 ASP 156 H -0.35 0.11 0.10 -0.55 8.40 7.72 1mpaL1 ASP 156 HA -0.24 0.24 0.64 -0.75 4.63 4.52 1mpaL1 ASP 156 HB2 -0.47 0.01 0.18 -0.04 2.71 2.39 1mpaL1 ASP 156 HB3 -0.18 0.03 0.25 -0.04 2.70 2.76 1mpaL1 GLY 157 H -0.14 0.25 -1.29 -0.55 8.43 6.71 1mpaL1 GLY 157 HA2 -0.07 0.06 0.17 -0.51 4.01 3.65 1mpaL1 GLY 157 HA3 -0.07 0.23 0.76 -0.51 4.01 4.41 1mpaL1 SER 158 H -0.12 -0.04 -0.28 -0.55 8.46 7.47 1mpaL1 SER 158 HA -0.04 0.17 0.61 -0.75 4.49 4.47 1mpaL1 SER 158 HB2 -0.05 0.09 -0.13 -0.04 3.95 3.82 1mpaL1 SER 158 HB3 -0.06 0.08 -0.03 -0.04 3.93 3.87 1mpaL1 GLU 159 H -0.01 0.17 0.11 -0.55 8.60 8.32 1mpaL1 GLU 159 HA 0.03 0.16 0.44 -0.75 4.29 4.17 1mpaL1 GLU 159 HB2 0.01 0.02 0.05 -0.04 2.09 2.13 1mpaL1 GLU 159 HB3 0.01 -0.02 0.17 -0.04 1.99 2.11 1mpaL1 GLU 159 HG2 0.05 -0.00 -0.34 -0.04 2.34 2.00 1mpaL1 GLU 159 HG3 0.04 -0.00 -0.12 -0.04 2.34 2.21 1mpaL1 ARG 160 H 0.09 0.70 0.53 -0.55 8.46 9.23 1mpaL1 ARG 160 HA 0.04 0.01 0.55 -0.75 4.34 4.19 1mpaL1 ARG 160 HB2 0.05 -0.08 0.11 -0.04 1.90 1.94 1mpaL1 ARG 160 HB3 0.15 0.05 0.22 -0.04 1.80 2.18 1mpaL1 ARG 160 HG2 0.00 0.00 -0.03 -0.04 1.67 1.61 1mpaL1 ARG 160 HG3 0.03 -0.03 -0.20 -0.04 1.67 1.42 1mpaL1 ARG 160 HD2 0.03 -0.04 -0.03 -0.04 3.22 3.14 1mpaL1 ARG 160 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.14 1mpaL1 GLN 161 H 0.04 0.24 0.12 -0.55 8.47 8.34 1mpaL1 GLN 161 HE21 0.03 -0.01 0.02 -0.04 6.97 6.96 1mpaL1 GLN 161 HE22 0.03 0.02 0.04 -0.04 7.69 7.75 1mpaL1 GLN 161 HA 0.09 0.13 0.81 -0.75 4.36 4.63 1mpaL1 GLN 161 HB2 0.04 0.02 0.22 -0.04 2.15 2.39 1mpaL1 GLN 161 HB3 0.05 -0.02 0.15 -0.04 2.02 2.15 1mpaL1 GLN 161 HG2 0.07 0.02 0.00 -0.04 2.40 2.46 1mpaL1 GLN 161 HG3 0.06 0.03 -0.22 -0.04 2.39 2.22 1mpaL1 ASN 162 H 0.04 0.27 -0.21 -0.55 8.53 8.08 1mpaL1 ASN 162 HA 0.02 -0.00 0.39 -0.75 4.76 4.42 1mpaL1 ASN 162 HB2 0.02 0.26 0.27 -0.04 2.88 3.38 1mpaL1 ASN 162 HB3 0.01 -0.06 -0.11 -0.04 2.79 2.59 1mpaL1 ASN 162 HD21 0.01 0.00 0.01 -0.04 7.03 7.01 1mpaL1 ASN 162 HD22 0.01 -0.11 0.15 -0.04 7.74 7.75 1mpaL1 GLY 163 H 0.01 0.15 0.15 -0.55 8.43 8.19 1mpaL1 GLY 163 HA2 -0.02 0.04 0.37 -0.51 4.01 3.88 1mpaL1 GLY 163 HA3 -0.04 0.20 0.57 -0.51 4.01 4.23 1mpaL1 VAL 164 H 0.02 0.06 -0.04 -0.55 8.24 7.73 1mpaL1 VAL 164 HA -0.07 0.40 0.97 -0.75 4.13 4.68 1mpaL1 VAL 164 HB 0.12 -0.05 0.05 -0.04 2.12 2.20 1mpaL1 VAL 164 HG13 0.33 -0.01 -0.22 -0.04 0.97 1.04 1mpaL1 VAL 164 HG23 0.01 0.00 -0.20 -0.04 0.95 0.72 1mpaL1 LEU 165 H 0.02 0.72 0.30 -0.55 8.37 8.87 1mpaL1 LEU 165 HA 0.06 0.11 0.86 -0.75 4.35 4.62 1mpaL1 LEU 165 HB2 0.01 0.11 0.20 -0.04 1.64 1.92 1mpaL1 LEU 165 HB3 0.04 0.02 -0.03 -0.04 1.64 1.64 1mpaL1 LEU 165 HG 0.01 -0.01 -0.03 -0.04 1.64 1.57 1mpaL1 LEU 165 HD13 0.04 0.00 -0.01 -0.04 0.93 0.93 1mpaL1 LEU 165 HD23 0.01 0.02 -0.13 -0.04 0.89 0.74 1mpaL1 ASN 166 H 0.09 0.22 0.17 -0.55 8.53 8.46 1mpaL1 ASN 166 HA -0.00 0.38 1.02 -0.75 4.76 5.41 1mpaL1 ASN 166 HB2 0.14 0.00 0.07 -0.04 2.88 3.05 1mpaL1 ASN 166 HB3 -0.13 0.01 -0.03 -0.04 2.79 2.60 1mpaL1 ASN 166 HD21 0.14 0.00 -0.20 -0.04 7.03 6.94 1mpaL1 ASN 166 HD22 0.12 0.04 -0.12 -0.04 7.74 7.74 1mpaL1 SER 167 H -0.12 0.31 0.20 -0.55 8.46 8.31 1mpaL1 SER 167 HA 0.18 0.12 0.72 -0.75 4.49 4.75 1mpaL1 SER 167 HB2 0.08 0.04 -0.14 -0.04 3.95 3.88 1mpaL1 SER 167 HB3 0.06 -0.04 0.07 -0.04 3.93 3.97 1mpaL1 TRP 168 H 0.44 0.17 0.16 -0.55 7.97 8.19 1mpaL1 TRP 168 HE1 0.06 0.00 -0.10 -0.04 10.20 10.12 1mpaL1 TRP 168 HA 0.11 0.27 1.13 -0.75 4.62 5.38 1mpaL1 TRP 168 HB2 0.06 -0.04 -0.01 -0.04 3.23 3.20 1mpaL1 TRP 168 HB3 0.07 0.12 0.13 -0.04 3.23 3.51 1mpaL1 TRP 168 HD1 0.06 -0.03 -0.08 -0.04 7.22 7.14 1mpaL1 TRP 168 HE3 0.08 0.04 -0.03 -0.04 7.59 7.64 1mpaL1 TRP 168 HZ2 0.06 0.00 -0.02 -0.04 7.44 7.44 1mpaL1 TRP 168 HZ3 0.54 0.01 -0.12 -0.04 7.13 7.53 1mpaL1 TRP 168 HH2 0.12 0.06 -0.01 -0.04 7.19 7.33 1mpaL1 THR 169 H 0.32 0.50 0.33 -0.55 8.28 8.88 1mpaL1 THR 169 HA 0.14 0.12 0.84 -0.75 4.39 4.74 1mpaL1 THR 169 HB 0.07 0.05 0.05 -0.04 4.32 4.45 1mpaL1 THR 169 HG23 0.06 -0.01 -0.12 -0.04 1.22 1.11 1mpaL1 ASP 170 H 0.11 0.08 0.10 -0.55 8.40 8.14 1mpaL1 ASP 170 HA 0.18 0.05 0.38 -0.75 4.63 4.48 1mpaL1 ASP 170 HB2 0.05 0.02 0.02 -0.04 2.71 2.77 1mpaL1 ASP 170 HB3 0.07 -0.01 0.14 -0.04 2.70 2.86 1mpaL1 GLN 171 H 0.12 0.06 0.12 -0.55 8.47 8.23 1mpaL1 GLN 171 HE21 0.03 0.20 0.02 -0.04 6.97 7.19 1mpaL1 GLN 171 HE22 -0.18 0.37 0.12 -0.04 7.69 7.95 1mpaL1 GLN 171 HA -0.52 0.25 0.36 -0.75 4.36 3.69 1mpaL1 GLN 171 HB2 -0.03 -0.02 0.08 -0.04 2.15 2.14 1mpaL1 GLN 171 HB3 -0.05 -0.01 0.06 -0.04 2.02 1.98 1mpaL1 GLN 171 HG2 -0.21 -0.04 -0.14 -0.04 2.40 1.98 1mpaL1 GLN 171 HG3 -0.63 0.12 -0.34 -0.04 2.39 1.50 1mpaL1 ASP 172 H -0.24 0.47 0.23 -0.55 8.40 8.31 1mpaL1 ASP 172 HA -0.05 0.16 0.62 -0.75 4.63 4.60 1mpaL1 ASP 172 HB2 -0.08 0.25 0.13 -0.04 2.71 2.97 1mpaL1 ASP 172 HB3 -0.10 -0.29 0.25 -0.04 2.70 2.52 1mpaL1 SER 173 H -0.03 0.24 0.18 -0.55 8.46 8.30 1mpaL1 SER 173 HA -0.03 0.20 0.33 -0.75 4.49 4.25 1mpaL1 SER 173 HB2 -0.01 -0.00 0.04 -0.04 3.95 3.93 1mpaL1 SER 173 HB3 -0.01 0.12 0.11 -0.04 3.93 4.12 1mpaL1 LYS 174 H -0.04 -0.14 -0.62 -0.55 8.42 7.06 1mpaL1 LYS 174 HA -0.03 0.24 0.89 -0.75 4.32 4.67 1mpaL1 LYS 174 HB2 -0.03 -0.11 0.09 -0.04 1.87 1.78 1mpaL1 LYS 174 HB3 -0.02 0.06 0.01 -0.04 1.79 1.80 1mpaL1 LYS 174 HG2 -0.02 -0.10 -0.10 -0.04 1.46 1.20 1mpaL1 LYS 174 HG3 -0.02 0.03 -0.02 -0.04 1.46 1.41 1mpaL1 LYS 174 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.64 1mpaL1 LYS 174 HD3 -0.01 0.12 -0.16 -0.04 1.68 1.58 1mpaL1 LYS 174 HE2 -0.01 -0.01 -0.09 -0.04 2.99 2.83 1mpaL1 LYS 174 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1mpaL1 ASP 175 H -0.06 -0.06 0.03 -0.55 8.40 7.76 1mpaL1 ASP 175 HA -0.06 0.26 0.68 -0.75 4.63 4.75 1mpaL1 ASP 175 HB2 -0.07 -0.11 0.08 -0.04 2.71 2.58 1mpaL1 ASP 175 HB3 -0.06 0.11 -0.00 -0.04 2.70 2.71 1mpaL1 SER 176 H -0.12 0.36 0.06 -0.55 8.46 8.22 1mpaL1 SER 176 HA -0.18 0.05 0.26 -0.75 4.49 3.87 1mpaL1 SER 176 HB2 -0.25 0.21 0.10 -0.04 3.95 3.97 1mpaL1 SER 176 HB3 -0.21 -0.07 0.04 -0.04 3.93 3.65 1mpaL1 THR 177 H -0.18 -0.16 -0.27 -0.55 8.28 7.12 1mpaL1 THR 177 HA -0.03 0.24 0.68 -0.75 4.39 4.53 1mpaL1 THR 177 HB 0.02 0.20 -0.18 -0.04 4.32 4.32 1mpaL1 THR 177 HG23 -0.02 0.06 -0.30 -0.04 1.22 0.91 1mpaL1 TYR 178 H -0.11 0.77 0.23 -0.55 8.29 8.63 1mpaL1 TYR 178 HA -0.07 0.28 0.96 -0.75 4.56 4.98 1mpaL1 TYR 178 HB2 -0.72 0.00 -0.09 -0.04 3.06 2.21 1mpaL1 TYR 178 HB3 -0.04 0.06 0.13 -0.04 2.98 3.09 1mpaL1 TYR 178 HD2 -0.03 0.18 -0.14 -0.04 7.15 7.12 1mpaL1 TYR 178 HE2 0.07 -0.08 -0.01 -0.04 6.85 6.80 1mpaL1 SER 179 H 0.16 0.35 0.31 -0.55 8.46 8.73 1mpaL1 SER 179 HA 0.19 0.31 0.81 -0.75 4.49 5.05 1mpaL1 SER 179 HB2 0.05 -0.01 0.02 -0.04 3.95 3.97 1mpaL1 SER 179 HB3 0.07 0.03 0.11 -0.04 3.93 4.10 1mpaL1 MET 180 H 0.16 0.49 0.29 -0.55 8.47 8.86 1mpaL1 MET 180 HA -0.05 0.25 0.64 -0.75 4.52 4.60 1mpaL1 MET 180 HB2 -0.86 0.02 0.06 -0.04 2.15 1.33 1mpaL1 MET 180 HB3 -0.52 0.08 -0.15 -0.04 2.03 1.39 1mpaL1 MET 180 HG2 -0.10 0.02 -0.15 -0.04 2.63 2.36 1mpaL1 MET 180 HG3 -0.22 -0.06 -0.28 -0.04 2.56 1.96 1mpaL1 MET 180 HE3 -0.70 -0.00 -0.21 -0.04 2.10 1.15 1mpaL1 SER 181 H -0.06 0.47 0.29 -0.55 8.46 8.62 1mpaL1 SER 181 HA 0.25 0.31 1.19 -0.75 4.49 5.49 1mpaL1 SER 181 HB2 0.36 0.06 -0.05 -0.04 3.95 4.28 1mpaL1 SER 181 HB3 0.43 -0.05 -0.05 -0.04 3.93 4.22 1mpaL1 SER 182 H 0.10 0.53 0.31 -0.55 8.46 8.86 1mpaL1 SER 182 HA 0.14 0.22 0.85 -0.75 4.49 4.94 1mpaL1 SER 182 HB2 -0.02 -0.04 -0.00 -0.04 3.95 3.85 1mpaL1 SER 182 HB3 0.21 -0.02 0.04 -0.04 3.93 4.12 1mpaL1 THR 183 H 0.17 0.43 0.27 -0.55 8.28 8.61 1mpaL1 THR 183 HA 0.03 0.23 1.03 -0.75 4.39 4.92 1mpaL1 THR 183 HB 0.03 -0.01 0.16 -0.04 4.32 4.45 1mpaL1 THR 183 HG23 -0.07 0.01 -0.21 -0.04 1.22 0.90 1mpaL1 LEU 184 H -0.66 0.48 0.22 -0.55 8.37 7.87 1mpaL1 LEU 184 HA -0.42 0.31 0.94 -0.75 4.35 4.42 1mpaL1 LEU 184 HB2 -2.03 -0.05 0.00 -0.04 1.64 -0.48 1mpaL1 LEU 184 HB3 -1.49 -0.03 0.14 -0.04 1.64 0.22 1mpaL1 LEU 184 HG -0.35 -0.04 -0.25 -0.04 1.64 0.95 1mpaL1 LEU 184 HD13 -0.22 -0.01 -0.03 -0.04 0.93 0.64 1mpaL1 LEU 184 HD23 -0.29 -0.02 -0.06 -0.04 0.89 0.48 1mpaL1 THR 185 H -0.18 0.67 0.41 -0.55 8.28 8.63 1mpaL1 THR 185 HA -0.16 0.20 1.21 -0.75 4.39 4.88 1mpaL1 THR 185 HB -0.08 0.01 0.15 -0.04 4.32 4.36 1mpaL1 THR 185 HG23 -0.06 -0.04 -0.13 -0.04 1.22 0.95 1mpaL1 LEU 186 H -0.09 0.45 0.19 -0.55 8.37 8.38 1mpaL1 LEU 186 HA -0.00 0.15 0.71 -0.75 4.35 4.46 1mpaL1 LEU 186 HB2 0.05 0.08 -0.01 -0.04 1.64 1.72 1mpaL1 LEU 186 HB3 0.08 -0.17 0.14 -0.04 1.64 1.65 1mpaL1 LEU 186 HG -0.01 -0.01 -0.27 -0.04 1.64 1.32 1mpaL1 LEU 186 HD13 0.31 0.01 -0.13 -0.04 0.93 1.08 1mpaL1 LEU 186 HD23 0.08 0.01 -0.05 -0.04 0.89 0.89 1mpaL1 THR 187 H 0.04 0.09 0.17 -0.55 8.28 8.03 1mpaL1 THR 187 HA 0.00 0.28 0.91 -0.75 4.39 4.82 1mpaL1 THR 187 HB 0.02 -0.01 0.17 -0.04 4.32 4.46 1mpaL1 THR 187 HG23 0.00 0.05 0.04 -0.04 1.22 1.27 1mpaL1 LYS 188 H 0.02 0.73 0.09 -0.55 8.42 8.70 1mpaL1 LYS 188 HA 0.12 0.08 0.21 -0.75 4.32 3.97 1mpaL1 LYS 188 HB2 0.02 0.07 -0.10 -0.04 1.87 1.83 1mpaL1 LYS 188 HB3 0.03 -0.04 0.12 -0.04 1.79 1.86 1mpaL1 LYS 188 HG2 0.06 -0.02 -0.13 -0.04 1.46 1.33 1mpaL1 LYS 188 HG3 0.09 -0.01 -0.02 -0.04 1.46 1.47 1mpaL1 LYS 188 HD2 0.02 0.27 0.00 -0.04 1.69 1.94 1mpaL1 LYS 188 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1mpaL1 LYS 188 HE2 0.02 0.02 -0.07 -0.04 2.99 2.92 1mpaL1 LYS 188 HE3 0.03 -0.02 -0.06 -0.04 2.99 2.89 1mpaL1 ASP 189 H 0.03 0.12 -0.21 -0.55 8.40 7.80 1mpaL1 ASP 189 HA 0.01 0.10 0.20 -0.75 4.63 4.19 1mpaL1 ASP 189 HB2 0.01 -0.08 0.08 -0.04 2.71 2.68 1mpaL1 ASP 189 HB3 0.00 0.07 -0.00 -0.04 2.70 2.72 1mpaL1 GLU 190 H 0.04 0.00 -0.16 -0.55 8.60 7.94 1mpaL1 GLU 190 HA -0.01 0.07 0.39 -0.75 4.29 3.99 1mpaL1 GLU 190 HB2 0.08 -0.11 0.15 -0.04 2.09 2.17 1mpaL1 GLU 190 HB3 0.09 0.07 0.03 -0.04 1.99 2.14 1mpaL1 GLU 190 HG2 0.03 0.07 0.05 -0.04 2.34 2.44 1mpaL1 GLU 190 HG3 0.03 -0.08 0.09 -0.04 2.34 2.34 1mpaL1 TYR 191 H 0.17 0.58 -0.23 -0.55 8.29 8.25 1mpaL1 TYR 191 HA 0.16 -0.00 0.36 -0.75 4.56 4.33 1mpaL1 TYR 191 HB2 -0.01 -0.07 -0.01 -0.04 3.06 2.93 1mpaL1 TYR 191 HB3 -0.00 0.17 0.17 -0.04 2.98 3.28 1mpaL1 TYR 191 HD2 -0.14 -0.02 -0.03 -0.04 7.15 6.93 1mpaL1 TYR 191 HE2 -0.31 -0.01 -0.05 -0.04 6.85 6.44 1mpaL1 GLU 192 H 0.03 0.62 -0.11 -0.55 8.60 8.59 1mpaL1 GLU 192 HA -0.22 -0.00 0.30 -0.75 4.29 3.61 1mpaL1 GLU 192 HB2 -0.05 0.12 0.11 -0.04 2.09 2.24 1mpaL1 GLU 192 HB3 -0.06 -0.06 0.02 -0.04 1.99 1.84 1mpaL1 GLU 192 HG2 0.04 0.45 -0.07 -0.04 2.34 2.73 1mpaL1 GLU 192 HG3 0.01 -0.11 -0.10 -0.04 2.34 2.10 1mpaL1 ARG 193 H -0.12 0.33 -0.22 -0.55 8.46 7.89 1mpaL1 ARG 193 HA -0.17 0.04 0.37 -0.75 4.34 3.83 1mpaL1 ARG 193 HB2 -0.29 -0.07 0.18 -0.04 1.90 1.68 1mpaL1 ARG 193 HB3 -0.16 -0.04 0.10 -0.04 1.80 1.66 1mpaL1 ARG 193 HG2 -0.24 0.28 0.17 -0.04 1.67 1.83 1mpaL1 ARG 193 HG3 -0.98 -0.04 -0.09 -0.04 1.67 0.52 1mpaL1 ARG 193 HD2 -0.13 -0.04 0.02 -0.04 3.22 3.03 1mpaL1 ARG 193 HD3 -0.09 -0.03 -0.02 -0.04 3.22 3.04 1mpaL1 HIS 194 H -0.11 0.52 -0.48 -0.55 8.41 7.79 1mpaL1 HIS 194 HA -0.07 0.09 0.83 -0.75 4.63 4.73 1mpaL1 HIS 194 HB2 -0.14 0.08 -0.02 -0.04 3.26 3.14 1mpaL1 HIS 194 HB3 -0.26 -0.11 0.04 -0.04 3.20 2.82 1mpaL1 HIS 194 HD2 -0.01 0.03 -0.07 -0.04 6.97 6.87 1mpaL1 HIS 194 HE1 -0.03 -0.04 0.02 -0.04 7.75 7.65 1mpaL1 ASN 195 H -0.00 0.04 0.17 -0.55 8.53 8.19 1mpaL1 ASN 195 HA 0.04 0.24 0.92 -0.75 4.76 5.20 1mpaL1 ASN 195 HB2 -0.00 0.02 0.03 -0.04 2.88 2.89 1mpaL1 ASN 195 HB3 -0.03 -0.03 0.09 -0.04 2.79 2.78 1mpaL1 ASN 195 HD21 0.03 0.08 -0.02 -0.04 7.03 7.08 1mpaL1 ASN 195 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 1mpaL1 SER 196 H -0.18 -0.00 0.13 -0.55 8.46 7.86 1mpaL1 SER 196 HA -0.16 0.24 0.95 -0.75 4.49 4.77 1mpaL1 SER 196 HB2 -0.18 0.06 0.10 -0.04 3.95 3.88 1mpaL1 SER 196 HB3 -0.13 0.01 0.01 -0.04 3.93 3.79 1mpaL1 TYR 197 H -0.30 0.44 0.25 -0.55 8.29 8.13 1mpaL1 TYR 197 HA -0.08 0.14 0.76 -0.75 4.56 4.63 1mpaL1 TYR 197 HB2 -1.53 0.01 0.13 -0.04 3.06 1.63 1mpaL1 TYR 197 HB3 -0.10 -0.04 -0.02 -0.04 2.98 2.78 1mpaL1 TYR 197 HD2 -0.22 0.00 -0.18 -0.04 7.15 6.72 1mpaL1 TYR 197 HE2 0.03 0.09 -0.12 -0.04 6.85 6.81 1mpaL1 THR 198 H 0.05 0.58 0.22 -0.55 8.28 8.58 1mpaL1 THR 198 HA -0.00 0.25 1.17 -0.75 4.39 5.06 1mpaL1 THR 198 HB -0.04 0.05 0.12 -0.04 4.32 4.41 1mpaL1 THR 198 HG23 -0.07 -0.01 -0.26 -0.04 1.22 0.84 1mpaL1 CYS 199 H -0.12 1.02 0.38 -0.55 8.50 9.23 1mpaL1 CYS 199 HA -0.76 0.24 0.89 -0.75 4.58 4.20 1mpaL1 CYS 199 HB2 -0.79 -0.02 -0.08 -0.04 2.97 2.04 1mpaL1 CYS 199 HB3 -0.29 0.01 0.14 -0.04 2.97 2.78 1mpaL1 GLU 200 H -0.32 0.66 0.29 -0.55 8.60 8.68 1mpaL1 GLU 200 HA -0.16 0.44 1.05 -0.75 4.29 4.87 1mpaL1 GLU 200 HB2 -0.09 0.05 -0.18 -0.04 2.09 1.82 1mpaL1 GLU 200 HB3 -0.11 -0.07 -0.08 -0.04 1.99 1.70 1mpaL1 GLU 200 HG2 -0.11 -0.02 -0.13 -0.04 2.34 2.05 1mpaL1 GLU 200 HG3 -0.12 -0.07 0.01 -0.04 2.34 2.12 1mpaL1 ALA 201 H -0.13 0.76 0.29 -0.55 8.40 8.77 1mpaL1 ALA 201 HA -0.12 0.30 1.23 -0.75 4.34 4.99 1mpaL1 ALA 201 HB3 -0.18 -0.03 -0.08 -0.04 1.41 1.08 1mpaL1 THR 202 H -0.05 0.55 0.27 -0.55 8.28 8.51 1mpaL1 THR 202 HA -0.02 0.11 0.86 -0.75 4.39 4.59 1mpaL1 THR 202 HB -0.01 -0.01 0.02 -0.04 4.32 4.28 1mpaL1 THR 202 HG23 -0.02 0.02 -0.06 -0.04 1.22 1.12 1mpaL1 HIS 203 H 0.05 0.32 0.14 -0.55 8.41 8.36 1mpaL1 HIS 203 HA -0.03 0.20 0.74 -0.75 4.63 4.79 1mpaL1 HIS 203 HB2 -0.18 0.01 -0.09 -0.04 3.26 2.97 1mpaL1 HIS 203 HB3 -0.10 -0.03 0.03 -0.04 3.20 3.06 1mpaL1 HIS 203 HD2 -0.01 0.03 -0.14 -0.04 6.97 6.81 1mpaL1 HIS 203 HE1 0.12 0.19 -0.02 -0.04 7.75 7.99 1mpaL1 LYS 204 H -0.37 0.25 0.10 -0.55 8.42 7.84 1mpaL1 LYS 204 HA -0.07 0.04 0.28 -0.75 4.32 3.83 1mpaL1 LYS 204 HB2 -0.23 0.01 0.15 -0.04 1.87 1.76 1mpaL1 LYS 204 HB3 -0.31 0.01 0.15 -0.04 1.79 1.59 1mpaL1 LYS 204 HG2 -0.00 0.04 -0.31 -0.04 1.46 1.14 1mpaL1 LYS 204 HG3 -0.05 -0.01 -0.00 -0.04 1.46 1.36 1mpaL1 LYS 204 HD2 -0.07 -0.02 0.03 -0.04 1.69 1.59 1mpaL1 LYS 204 HD3 -0.02 0.03 0.04 -0.04 1.68 1.68 1mpaL1 LYS 204 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 1mpaL1 LYS 204 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1mpaL1 THR 205 H 0.40 0.08 -0.22 -0.55 8.28 8.00 1mpaL1 THR 205 HA 0.11 -0.02 0.26 -0.75 4.39 3.99 1mpaL1 THR 205 HB 0.09 -0.01 0.00 -0.04 4.32 4.36 1mpaL1 THR 205 HG23 0.23 -0.00 -0.21 -0.04 1.22 1.20 1mpaL1 SER 206 H 0.09 0.61 -0.31 -0.55 8.46 8.31 1mpaL1 SER 206 HA 0.03 0.08 1.00 -0.75 4.49 4.84 1mpaL1 SER 206 HB2 0.01 -0.04 0.06 -0.04 3.95 3.94 1mpaL1 SER 206 HB3 0.02 -0.01 -0.08 -0.04 3.93 3.82 1mpaL1 THR 207 H 0.01 0.13 0.16 -0.55 8.28 8.03 1mpaL1 THR 207 HA 0.00 0.11 0.45 -0.75 4.39 4.20 1mpaL1 THR 207 HB -0.00 0.00 -0.03 -0.04 4.32 4.25 1mpaL1 THR 207 HG23 0.00 0.01 0.03 -0.04 1.22 1.21 1mpaL1 SER 208 H 0.00 0.03 -0.13 -0.55 8.46 7.82 1mpaL1 SER 208 HA -0.01 0.16 0.74 -0.75 4.49 4.63 1mpaL1 SER 208 HB2 -0.01 0.09 -0.02 -0.04 3.95 3.97 1mpaL1 SER 208 HB3 -0.01 -0.02 0.01 -0.04 3.93 3.87 1mpaL1 PRO 209 HA -0.03 0.06 0.43 -0.51 4.44 4.39 1mpaL1 PRO 209 HB2 -0.05 0.00 -0.27 -0.04 2.28 1.92 1mpaL1 PRO 209 HB3 -0.04 -0.02 -0.14 -0.04 2.02 1.79 1mpaL1 PRO 209 HG2 -0.03 -0.00 -0.03 -0.04 2.03 1.92 1mpaL1 PRO 209 HG3 -0.03 0.02 -0.04 -0.04 2.03 1.94 1mpaL1 PRO 209 HD2 -0.02 0.05 0.19 -0.04 3.68 3.86 1mpaL1 PRO 209 HD3 -0.02 0.18 0.09 -0.04 3.65 3.86 1mpaL1 ILE 210 H -0.05 0.54 0.34 -0.55 8.25 8.53 1mpaL1 ILE 210 HA -0.05 0.08 0.63 -0.75 4.18 4.09 1mpaL1 ILE 210 HB -0.10 -0.07 0.21 -0.04 1.89 1.89 1mpaL1 ILE 210 HG12 -0.06 0.05 0.04 -0.04 1.49 1.47 1mpaL1 ILE 210 HG13 -0.04 0.06 0.06 -0.04 1.21 1.25 1mpaL1 ILE 210 HG23 -0.07 0.01 -0.10 -0.04 0.93 0.73 1mpaL1 ILE 210 HD13 -0.06 -0.00 0.09 -0.04 0.88 0.87 1mpaL1 VAL 211 H -0.05 0.21 0.23 -0.55 8.24 8.07 1mpaL1 VAL 211 HA -0.09 0.22 1.18 -0.75 4.13 4.68 1mpaL1 VAL 211 HB -0.06 0.02 -0.13 -0.04 2.12 1.92 1mpaL1 VAL 211 HG13 -0.04 0.00 0.01 -0.04 0.97 0.90 1mpaL1 VAL 211 HG23 -0.06 -0.01 -0.20 -0.04 0.95 0.63 1mpaL1 LYS 212 H -0.10 0.71 0.34 -0.55 8.42 8.82 1mpaL1 LYS 212 HA -0.03 0.12 0.85 -0.75 4.32 4.51 1mpaL1 LYS 212 HB2 -0.08 -0.01 -0.21 -0.04 1.87 1.54 1mpaL1 LYS 212 HB3 -0.10 0.02 0.07 -0.04 1.79 1.73 1mpaL1 LYS 212 HG2 -0.08 -0.13 -0.33 -0.04 1.46 0.89 1mpaL1 LYS 212 HG3 -0.02 0.01 -0.17 -0.04 1.46 1.24 1mpaL1 LYS 212 HD2 -0.05 -0.02 0.02 -0.04 1.69 1.60 1mpaL1 LYS 212 HD3 -0.02 0.01 0.15 -0.04 1.68 1.77 1mpaL1 LYS 212 HE2 -0.04 0.12 0.02 -0.04 2.99 3.05 1mpaL1 LYS 212 HE3 -0.05 -0.04 -0.14 -0.04 2.99 2.73 1mpaL1 SER 213 H 0.02 0.29 0.23 -0.55 8.46 8.45 1mpaL1 SER 213 HA 0.09 0.21 0.76 -0.75 4.49 4.80 1mpaL1 SER 213 HB2 -0.03 0.02 0.02 -0.04 3.95 3.91 1mpaL1 SER 213 HB3 -0.02 -0.07 -0.00 -0.04 3.93 3.79 1mpaL1 PHE 214 H -0.09 0.55 0.34 -0.55 8.34 8.58 1mpaL1 PHE 214 HA 0.04 0.12 0.68 -0.75 4.62 4.70 1mpaL1 PHE 214 HB2 0.05 0.10 0.03 -0.04 3.15 3.30 1mpaL1 PHE 214 HB3 0.03 0.01 -0.16 -0.04 3.06 2.90 1mpaL1 PHE 214 HD2 0.11 0.07 -0.46 -0.04 7.28 6.96 1mpaL1 PHE 214 HE2 0.12 -0.03 -0.14 -0.04 7.38 7.29 1mpaL1 PHE 214 HZ -0.24 -0.01 -0.05 -0.04 7.32 6.98 1mpaL1 ASN 215 H 0.22 0.23 0.11 -0.55 8.53 8.54 1mpaL1 ASN 215 HA 0.03 0.25 0.87 -0.75 4.76 5.16 1mpaL1 ASN 215 HB2 0.10 -0.01 0.07 -0.04 2.88 2.99 1mpaL1 ASN 215 HB3 0.06 0.05 0.02 -0.04 2.79 2.87 1mpaL1 ASN 215 HD21 0.03 -0.03 -0.05 -0.04 7.03 6.94 1mpaL1 ASN 215 HD22 0.04 0.01 -0.02 -0.04 7.74 7.73 1mpaL1 ARG 216 H 0.15 0.82 0.36 -0.55 8.46 9.23 1mpaL1 ARG 216 HA 0.47 -0.06 0.42 -0.75 4.34 4.42 1mpaL1 ARG 216 HB2 0.26 0.09 0.18 -0.04 1.90 2.39 1mpaL1 ARG 216 HB3 0.07 0.00 0.19 -0.04 1.80 2.02 1mpaL1 ARG 216 HG2 0.02 -0.05 -0.03 -0.04 1.67 1.56 1mpaL1 ARG 216 HG3 0.10 -0.10 0.07 -0.04 1.67 1.70 1mpaL1 ARG 216 HD2 -0.70 -0.15 -0.07 -0.04 3.22 2.25 1mpaL1 ARG 216 HD3 -0.61 0.17 0.03 -0.04 3.22 2.77 1mpaL1 ASN 217 H 0.17 0.08 0.19 -0.55 8.53 8.41 1mpaL1 ASN 217 HA 0.07 -0.03 0.34 -0.75 4.76 4.38 1mpaL1 ASN 217 HB2 0.04 0.14 -0.21 -0.04 2.88 2.81 1mpaL1 ASN 217 HB3 0.04 -0.04 0.19 -0.04 2.79 2.94 1mpaL1 ASN 217 HD21 0.03 -0.02 -0.01 -0.04 7.03 7.00 1mpaL1 ASN 217 HD22 0.03 -0.01 0.02 -0.04 7.74 7.74 1mpaL1 GLU 218 H 0.11 0.34 -0.03 -0.55 8.60 8.47 1mpaL1 GLU 218 HA 0.04 0.04 0.67 -0.75 4.29 4.29 1mpaL1 GLU 218 HB2 0.09 0.10 -0.11 -0.04 2.09 2.13 1mpaL1 GLU 218 HB3 0.05 -0.13 0.08 -0.04 1.99 1.95 1mpaL1 GLU 218 HG2 0.04 -0.08 -0.02 -0.04 2.34 2.24 1mpaL1 GLU 218 HG3 0.06 0.15 -0.82 -0.04 2.34 1.68 1mpaL1 CYS 219 H 0.04 0.07 0.06 -0.55 8.50 8.12 1mpaL1 CYS 219 HA 0.03 0.24 0.70 -0.75 4.58 4.80 1mpaL1 CYS 219 HB2 0.02 0.00 0.11 -0.04 2.97 3.07 1mpaL1 CYS 219 HB3 0.02 0.03 0.09 -0.04 2.97 3.07