============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. HIS 2 0.900 -31.350 21.088 -27.221 -99.200 -91.000 PHE 5 1.000 -15.857 20.508 -28.570 -99.200 -91.000 TYR 25 0.840 -31.123 17.249 -42.797 -99.200 -91.000 HIS 49 0.900 -8.602 36.905 -46.588 -99.200 -91.000 HIS 54 0.900 -10.914 33.697 -42.672 -99.200 -91.000 PHE 56 1.000 -17.187 26.213 -38.751 -99.200 -91.000 PHE 74 1.000 -15.307 33.596 -29.589 -99.200 -91.000 TYR 75 0.840 -8.671 32.582 -26.225 -99.200 -91.000 TYR 77 0.840 -3.281 31.034 -30.144 -99.200 -91.000 HIS 78 0.900 0.222 34.502 -37.493 -99.200 -91.000 HIS 106 0.900 -25.459 29.097 -21.502 -99.200 -91.000 PHE 108 1.000 -22.466 33.290 -30.914 -99.200 -91.000 TYR 112 0.840 -27.587 31.963 -34.229 -99.200 -91.000 PHE 136 1.000 -14.033 24.814 -25.020 -99.200 -91.000 HIS 149 0.900 -8.952 7.521 -40.347 -99.200 -91.000 PHE 163 1.000 -10.972 2.253 -22.334 -99.200 -91.000 HIS 168 0.900 -13.719 11.175 -19.482 -99.200 -91.000 TYR 172 0.840 -19.673 8.142 -26.872 -99.200 -91.000 PHE 185 1.000 -16.610 2.395 -44.468 -99.200 -91.000 HIS 186 0.900 -19.522 0.992 -48.675 -99.200 -91.000 TYR 192 0.840 -14.530 -4.736 -34.956 -99.200 -91.000 PHE 196 1.000 -18.122 -0.670 -31.437 -99.200 -91.000 PHE 207 1.000 -21.722 14.346 -41.253 -99.200 -91.000 PHE 217 1.000 -25.898 12.849 -30.278 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mleA1 GLY -1 HA2 -0.06 -0.08 0.25 -0.51 4.01 3.62 3mleA1 GLY -1 HA3 -0.02 0.15 0.25 -0.51 4.01 3.89 3mleA1 HIS 0 H 0.10 0.41 0.23 -0.55 8.41 8.61 3mleA1 HIS 0 HA -0.00 0.17 0.98 -0.75 4.63 5.03 3mleA1 HIS 0 HB2 -0.01 -0.05 0.18 -0.04 3.26 3.35 3mleA1 HIS 0 HB3 -0.03 0.14 0.15 -0.04 3.20 3.42 3mleA1 HIS 0 HD2 -0.00 -0.02 0.04 -0.04 6.97 6.94 3mleA1 HIS 0 HE1 -0.02 -0.12 -0.12 -0.04 7.75 7.44 3mleA1 MET 1 H 0.09 0.27 0.23 -0.55 8.47 8.52 3mleA1 MET 1 HA 0.05 0.20 1.12 -0.75 4.52 5.14 3mleA1 MET 1 HB2 0.06 0.05 -0.12 -0.04 2.15 2.10 3mleA1 MET 1 HB3 0.06 0.01 0.11 -0.04 2.03 2.18 3mleA1 MET 1 HG2 0.06 -0.09 -0.27 -0.04 2.63 2.29 3mleA1 MET 1 HG3 0.04 0.11 0.02 -0.04 2.56 2.69 3mleA1 MET 1 HE3 0.12 0.01 -0.22 -0.04 2.10 1.97 3mleA1 LEU 2 H 0.03 0.57 0.26 -0.55 8.37 8.67 3mleA1 LEU 2 HA 0.08 0.23 0.96 -0.75 4.35 4.87 3mleA1 LEU 2 HB2 0.04 0.08 -0.07 -0.04 1.64 1.64 3mleA1 LEU 2 HB3 0.04 -0.11 0.08 -0.04 1.64 1.61 3mleA1 LEU 2 HG 0.12 -0.01 -0.32 -0.04 1.64 1.39 3mleA1 LEU 2 HD13 0.21 0.03 -0.26 -0.04 0.93 0.87 3mleA1 LEU 2 HD23 0.13 -0.03 -0.14 -0.04 0.89 0.81 3mleA1 PHE 3 H 0.21 0.97 0.36 -0.55 8.34 9.33 3mleA1 PHE 3 HA -0.01 0.16 1.00 -0.75 4.62 5.02 3mleA1 PHE 3 HB2 -0.05 0.06 0.05 -0.04 3.15 3.16 3mleA1 PHE 3 HB3 0.00 -0.05 0.03 -0.04 3.06 3.00 3mleA1 PHE 3 HD2 -0.11 -0.02 -0.28 -0.04 7.28 6.83 3mleA1 PHE 3 HE2 -0.22 -0.08 -0.15 -0.04 7.38 6.88 3mleA1 PHE 3 HZ 0.13 -0.13 -0.01 -0.04 7.32 7.27 3mleA1 ILE 4 H -0.40 0.82 0.39 -0.55 8.25 8.51 3mleA1 ILE 4 HA 0.12 0.37 1.22 -0.75 4.18 5.14 3mleA1 ILE 4 HB -0.06 -0.06 0.11 -0.04 1.89 1.84 3mleA1 ILE 4 HG12 0.07 0.08 -0.13 -0.04 1.49 1.47 3mleA1 ILE 4 HG13 -0.01 0.06 -0.31 -0.04 1.21 0.91 3mleA1 ILE 4 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.79 3mleA1 ILE 4 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.72 3mleA1 SER 5 H 0.16 0.66 0.32 -0.55 8.46 9.05 3mleA1 SER 5 HA 0.13 0.13 0.81 -0.75 4.49 4.81 3mleA1 SER 5 HB2 0.39 0.05 -0.19 -0.04 3.95 4.16 3mleA1 SER 5 HB3 0.15 0.03 -0.08 -0.04 3.93 3.99 3mleA1 ALA 6 H 0.07 0.25 0.19 -0.55 8.40 8.37 3mleA1 ALA 6 HA 0.03 0.21 0.95 -0.75 4.34 4.78 3mleA1 ALA 6 HB3 0.02 -0.01 -0.05 -0.04 1.41 1.32 3mleA1 THR 7 H 0.02 0.50 0.34 -0.55 8.28 8.60 3mleA1 THR 7 HA 0.02 0.11 0.46 -0.75 4.39 4.23 3mleA1 THR 7 HB 0.07 0.01 0.02 -0.04 4.32 4.39 3mleA1 THR 7 HG23 -0.05 0.07 0.01 -0.04 1.22 1.20 3mleA1 ASN 8 H 0.06 0.13 -0.06 -0.55 8.53 8.11 3mleA1 ASN 8 HA 0.03 0.04 0.01 -0.75 4.76 4.09 3mleA1 ASN 8 HB2 0.05 0.07 -0.20 -0.04 2.88 2.75 3mleA1 ASN 8 HB3 0.02 0.15 -0.02 -0.04 2.79 2.91 3mleA1 ASN 8 HD21 0.01 -0.01 0.07 -0.04 7.03 7.06 3mleA1 ASN 8 HD22 0.02 0.08 0.07 -0.04 7.74 7.87 3mleA1 THR 9 H 0.02 0.14 0.08 -0.55 8.28 7.98 3mleA1 THR 9 HA 0.01 0.02 0.63 -0.75 4.39 4.30 3mleA1 THR 9 HB 0.01 -0.02 0.16 -0.04 4.32 4.43 3mleA1 THR 9 HG23 -0.00 0.04 -0.10 -0.04 1.22 1.11 3mleA1 ASN 10 H -0.01 0.09 0.20 -0.55 8.53 8.26 3mleA1 ASN 10 HA -0.01 -0.03 0.34 -0.75 4.76 4.31 3mleA1 ASN 10 HB2 -0.01 -0.02 -0.11 -0.04 2.88 2.69 3mleA1 ASN 10 HB3 -0.02 0.20 -0.01 -0.04 2.79 2.93 3mleA1 ASN 10 HD21 -0.02 0.02 0.04 -0.04 7.03 7.03 3mleA1 ASN 10 HD22 -0.02 0.03 0.04 -0.04 7.74 7.75 3mleA1 ALA 11 H 0.00 -0.03 -0.11 -0.55 8.40 7.71 3mleA1 ALA 11 HA 0.04 0.21 0.64 -0.75 4.34 4.46 3mleA1 ALA 11 HB3 0.03 -0.00 -0.09 -0.04 1.41 1.31 3mleA1 GLY 12 H -0.02 -0.16 0.06 -0.55 8.43 7.76 3mleA1 GLY 12 HA2 -0.05 0.02 0.20 -0.51 4.01 3.67 3mleA1 GLY 12 HA3 -0.08 0.32 0.79 -0.51 4.01 4.53 3mleA1 LYS 13 H -0.03 -0.04 0.07 -0.55 8.42 7.86 3mleA1 LYS 13 HA -0.06 0.18 0.28 -0.75 4.32 3.96 3mleA1 LYS 13 HB2 -0.01 -0.16 0.14 -0.04 1.87 1.79 3mleA1 LYS 13 HB3 -0.00 0.17 -0.05 -0.04 1.79 1.87 3mleA1 LYS 13 HG2 0.00 0.19 -0.26 -0.04 1.46 1.36 3mleA1 LYS 13 HG3 -0.00 -0.16 -0.06 -0.04 1.46 1.20 3mleA1 LYS 13 HD2 0.02 0.19 -0.09 -0.04 1.69 1.76 3mleA1 LYS 13 HD3 0.04 0.02 -0.15 -0.04 1.68 1.55 3mleA1 LYS 13 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 3mleA1 LYS 13 HE3 0.03 0.02 -0.16 -0.04 2.99 2.84 3mleA1 THR 14 H -0.02 -0.01 -0.12 -0.55 8.28 7.58 3mleA1 THR 14 HA 0.14 0.16 0.24 -0.75 4.39 4.17 3mleA1 THR 14 HB -0.04 -0.06 0.06 -0.04 4.32 4.24 3mleA1 THR 14 HG23 -0.13 0.04 -0.06 -0.04 1.22 1.03 3mleA1 THR 15 H -0.02 -0.02 -0.22 -0.55 8.28 7.46 3mleA1 THR 15 HA 0.03 0.10 0.34 -0.75 4.39 4.10 3mleA1 THR 15 HB -0.05 -0.02 0.08 -0.04 4.32 4.28 3mleA1 THR 15 HG23 -0.01 0.02 -0.19 -0.04 1.22 1.00 3mleA1 CYS 16 H -0.15 0.60 -0.14 -0.55 8.50 8.26 3mleA1 CYS 16 HA -0.28 0.01 0.36 -0.75 4.58 3.92 3mleA1 CYS 16 HB2 -0.42 0.12 0.05 -0.04 2.97 2.68 3mleA1 CYS 16 HB3 -1.40 0.00 -0.09 -0.04 2.97 1.45 3mleA1 ALA 17 H -0.04 0.66 -0.10 -0.55 8.40 8.37 3mleA1 ALA 17 HA 0.02 0.04 0.31 -0.75 4.34 3.95 3mleA1 ALA 17 HB3 0.05 0.02 0.03 -0.04 1.41 1.47 3mleA1 ARG 18 H 0.08 0.47 -0.23 -0.55 8.46 8.24 3mleA1 ARG 18 HA -0.01 0.05 0.39 -0.75 4.34 4.02 3mleA1 ARG 18 HB2 0.08 0.09 0.15 -0.04 1.90 2.17 3mleA1 ARG 18 HB3 0.07 -0.01 -0.02 -0.04 1.80 1.79 3mleA1 ARG 18 HG2 0.16 -0.00 -0.05 -0.04 1.67 1.74 3mleA1 ARG 18 HG3 0.28 0.15 0.03 -0.04 1.67 2.09 3mleA1 ARG 18 HD2 0.17 -0.09 -0.12 -0.04 3.22 3.14 3mleA1 ARG 18 HD3 0.09 -0.05 -0.07 -0.04 3.22 3.16 3mleA1 LEU 19 H 0.09 0.57 -0.06 -0.55 8.37 8.42 3mleA1 LEU 19 HA 0.10 0.01 0.39 -0.75 4.35 4.10 3mleA1 LEU 19 HB2 0.31 0.06 0.16 -0.04 1.64 2.13 3mleA1 LEU 19 HB3 0.22 -0.03 -0.03 -0.04 1.64 1.76 3mleA1 LEU 19 HG 0.10 0.07 0.05 -0.04 1.64 1.82 3mleA1 LEU 19 HD13 0.18 -0.04 -0.09 -0.04 0.93 0.94 3mleA1 LEU 19 HD23 0.08 -0.01 0.01 -0.04 0.89 0.93 3mleA1 LEU 20 H 0.22 0.61 -0.25 -0.55 8.37 8.41 3mleA1 LEU 20 HA 0.11 -0.02 0.42 -0.75 4.35 4.10 3mleA1 LEU 20 HB2 0.34 -0.05 0.00 -0.04 1.64 1.89 3mleA1 LEU 20 HB3 0.14 0.11 0.07 -0.04 1.64 1.92 3mleA1 LEU 20 HG 0.09 0.05 -0.27 -0.04 1.64 1.47 3mleA1 LEU 20 HD13 0.06 -0.03 -0.06 -0.04 0.93 0.86 3mleA1 LEU 20 HD23 0.16 -0.00 -0.16 -0.04 0.89 0.85 3mleA1 ALA 21 H 0.04 0.63 -0.05 -0.55 8.40 8.47 3mleA1 ALA 21 HA 0.00 0.04 0.38 -0.75 4.34 4.01 3mleA1 ALA 21 HB3 -0.09 0.02 0.02 -0.04 1.41 1.33 3mleA1 GLN 22 H 0.05 0.67 -0.16 -0.55 8.47 8.48 3mleA1 GLN 22 HA 0.02 0.01 0.33 -0.75 4.36 3.97 3mleA1 GLN 22 HB2 0.05 -0.00 0.08 -0.04 2.15 2.23 3mleA1 GLN 22 HB3 0.08 0.15 0.16 -0.04 2.02 2.38 3mleA1 GLN 22 HG2 0.07 0.00 -0.23 -0.04 2.40 2.20 3mleA1 GLN 22 HG3 0.04 -0.01 -0.00 -0.04 2.39 2.37 3mleA1 GLN 22 HE21 0.04 -0.05 -0.03 -0.04 6.97 6.88 3mleA1 GLN 22 HE22 0.03 0.03 -0.02 -0.04 7.69 7.68 3mleA1 TYR 23 H 0.17 0.43 -0.26 -0.55 8.29 8.08 3mleA1 TYR 23 HA -0.00 -0.01 0.36 -0.75 4.56 4.16 3mleA1 TYR 23 HB2 -0.01 0.00 0.12 -0.04 3.06 3.13 3mleA1 TYR 23 HB3 -0.01 0.14 0.16 -0.04 2.98 3.22 3mleA1 TYR 23 HD2 -0.02 0.05 -0.10 -0.04 7.15 7.04 3mleA1 TYR 23 HE2 -0.02 0.01 -0.09 -0.04 6.85 6.72 3mleA1 CYS 24 H 0.13 0.64 -0.07 -0.55 8.50 8.65 3mleA1 CYS 24 HA -0.03 -0.04 0.34 -0.75 4.58 4.09 3mleA1 CYS 24 HB2 0.03 0.07 0.20 -0.04 2.97 3.23 3mleA1 CYS 24 HB3 0.02 0.08 -0.05 -0.04 2.97 2.98 3mleA1 ASN 25 H -0.00 0.79 -0.03 -0.55 8.53 8.74 3mleA1 ASN 25 HA -0.01 0.08 0.29 -0.75 4.76 4.37 3mleA1 ASN 25 HB2 -0.00 0.09 0.11 -0.04 2.88 3.03 3mleA1 ASN 25 HB3 0.00 -0.05 -0.01 -0.04 2.79 2.68 3mleA1 ASN 25 HD21 -0.02 0.41 0.16 -0.04 7.03 7.53 3mleA1 ASN 25 HD22 -0.01 -0.07 -0.10 -0.04 7.74 7.51 3mleA1 ALA 26 H -0.07 0.47 -0.32 -0.55 8.40 7.94 3mleA1 ALA 26 HA -0.05 -0.00 0.46 -0.75 4.34 3.99 3mleA1 ALA 26 HB3 -0.10 0.01 0.13 -0.04 1.41 1.41 3mleA1 CYS 27 H -0.21 0.48 -0.19 -0.55 8.50 8.03 3mleA1 CYS 27 HA -0.14 0.02 0.46 -0.75 4.58 4.17 3mleA1 CYS 27 HB2 -0.20 0.11 0.12 -0.04 2.97 2.96 3mleA1 CYS 27 HB3 -0.13 -0.06 0.15 -0.04 2.97 2.89 3mleA1 GLY 28 H -0.06 0.38 -0.79 -0.55 8.43 7.41 3mleA1 GLY 28 HA2 -0.02 0.03 0.24 -0.51 4.01 3.75 3mleA1 GLY 28 HA3 -0.03 0.03 0.49 -0.51 4.01 3.99 3mleA1 VAL 29 H -0.04 0.52 -0.27 -0.55 8.24 7.90 3mleA1 VAL 29 HA 0.01 0.10 0.77 -0.75 4.13 4.26 3mleA1 VAL 29 HB -0.00 -0.05 0.01 -0.04 2.12 2.04 3mleA1 VAL 29 HG13 0.03 -0.01 -0.26 -0.04 0.97 0.69 3mleA1 VAL 29 HG23 -0.01 0.02 -0.15 -0.04 0.95 0.77 3mleA1 LYS 30 H 0.04 0.21 0.10 -0.55 8.42 8.20 3mleA1 LYS 30 HA 0.08 0.04 0.25 -0.75 4.32 3.93 3mleA1 THR 31 H 0.07 0.17 0.24 -0.55 8.28 8.21 3mleA1 THR 31 HA 0.04 0.33 1.17 -0.75 4.39 5.17 3mleA1 THR 31 HB -0.02 -0.07 0.13 -0.04 4.32 4.33 3mleA1 THR 31 HG23 -0.06 -0.00 -0.20 -0.04 1.22 0.92 3mleA1 ILE 32 H -0.25 0.54 0.35 -0.55 8.25 8.34 3mleA1 ILE 32 HA -0.37 0.13 0.89 -0.75 4.18 4.08 3mleA1 ILE 32 HB -1.73 0.03 0.01 -0.04 1.89 0.17 3mleA1 ILE 32 HG12 -0.58 0.03 -0.15 -0.04 1.49 0.75 3mleA1 ILE 32 HG13 -0.45 -0.07 0.11 -0.04 1.21 0.77 3mleA1 ILE 32 HG23 -0.52 0.03 -0.05 -0.04 0.93 0.35 3mleA1 ILE 32 HD13 -0.60 0.00 -0.06 -0.04 0.88 0.19 3mleA1 LEU 33 H -0.36 0.17 0.17 -0.55 8.37 7.80 3mleA1 LEU 33 HA -0.47 0.24 0.99 -0.75 4.35 4.35 3mleA1 LEU 33 HB2 -0.56 -0.01 0.14 -0.04 1.64 1.17 3mleA1 LEU 33 HB3 -1.93 -0.06 -0.08 -0.04 1.64 -0.48 3mleA1 LEU 33 HG -0.37 0.07 -0.25 -0.04 1.64 1.05 3mleA1 LEU 33 HD13 -0.34 -0.02 -0.06 -0.04 0.93 0.47 3mleA1 LEU 33 HD23 -0.57 0.03 -0.16 -0.04 0.89 0.15 3mleA1 LEU 34 H -0.27 0.81 0.39 -0.55 8.37 8.76 3mleA1 LEU 34 HA -0.07 0.17 1.06 -0.75 4.35 4.75 3mleA1 LEU 34 HB2 -0.09 -0.01 0.10 -0.04 1.64 1.61 3mleA1 LEU 34 HB3 -0.04 0.02 -0.01 -0.04 1.64 1.57 3mleA1 LEU 34 HG -0.39 -0.01 -0.28 -0.04 1.64 0.91 3mleA1 LEU 34 HD13 -0.21 0.01 -0.08 -0.04 0.93 0.61 3mleA1 LEU 34 HD23 -0.64 0.05 -0.12 -0.04 0.89 0.14 3mleA1 LYS 35 H 0.01 0.50 0.13 -0.55 8.42 8.50 3mleA1 LYS 35 HA 0.06 0.29 0.97 -0.75 4.32 4.89 3mleA1 LYS 35 HB2 -0.18 -0.03 -0.12 -0.04 1.87 1.49 3mleA1 LYS 35 HB3 -0.12 -0.05 0.11 -0.04 1.79 1.68 3mleA1 LYS 35 HG2 -0.17 -0.27 -0.05 -0.04 1.46 0.93 3mleA1 LYS 35 HG3 -0.06 0.08 -0.27 -0.04 1.46 1.17 3mleA1 LYS 35 HD2 -0.03 0.35 0.06 -0.04 1.69 2.03 3mleA1 LYS 35 HD3 -0.20 -0.14 0.01 -0.04 1.68 1.30 3mleA1 LYS 35 HE2 -0.10 -0.24 0.09 -0.04 2.99 2.69 3mleA1 LYS 35 HE3 -0.03 0.22 0.16 -0.04 2.99 3.30 3mleA1 PRO 36 HA 0.06 0.04 0.33 -0.51 4.44 4.35 3mleA1 PRO 36 HB2 0.40 -0.04 -0.08 -0.04 2.28 2.52 3mleA1 PRO 36 HB3 0.50 0.08 0.01 -0.04 2.02 2.58 3mleA1 PRO 36 HG2 0.33 -0.02 0.06 -0.04 2.03 2.36 3mleA1 PRO 36 HG3 0.33 0.07 -0.03 -0.04 2.03 2.36 3mleA1 PRO 36 HD2 0.06 0.44 0.19 -0.04 3.68 4.33 3mleA1 PRO 36 HD3 0.09 0.11 -0.24 -0.04 3.65 3.58 3mleA1 ILE 37 H 0.15 0.30 -0.06 -0.55 8.25 8.08 3mleA1 ILE 37 HA 0.19 0.26 1.09 -0.75 4.18 4.96 3mleA1 ILE 37 HB 0.13 -0.03 0.04 -0.04 1.89 1.99 3mleA1 ILE 37 HG12 0.14 0.04 -0.08 -0.04 1.49 1.54 3mleA1 ILE 37 HG13 0.19 -0.07 -0.30 -0.04 1.21 0.99 3mleA1 ILE 37 HG23 0.16 -0.01 -0.10 -0.04 0.93 0.94 3mleA1 ILE 37 HD13 -0.09 -0.01 -0.08 -0.04 0.88 0.67 3mleA1 GLU 38 H 0.08 0.78 0.36 -0.55 8.60 9.28 3mleA1 GLU 38 HA 0.04 0.09 0.81 -0.75 4.29 4.47 3mleA1 GLU 38 HB2 -0.05 0.09 -0.15 -0.04 2.09 1.94 3mleA1 GLU 38 HB3 -0.05 -0.01 0.01 -0.04 1.99 1.91 3mleA1 GLU 38 HG2 -0.02 0.00 -0.18 -0.04 2.34 2.10 3mleA1 GLU 38 HG3 -0.02 0.02 0.14 -0.04 2.34 2.44 3mleA1 THR 39 H 0.04 0.19 0.22 -0.55 8.28 8.18 3mleA1 THR 39 HA 0.13 0.14 1.07 -0.75 4.39 4.98 3mleA1 THR 39 HB 0.06 0.19 0.17 -0.04 4.32 4.69 3mleA1 THR 39 HG23 0.10 -0.00 -0.22 -0.04 1.22 1.06 3mleA1 GLY 40 H 0.07 0.37 -0.11 -0.55 8.43 8.21 3mleA1 GLY 40 HA2 0.04 0.20 0.02 -0.51 4.01 3.76 3mleA1 GLY 40 HA3 0.02 -0.03 0.60 -0.51 4.01 4.09 3mleA1 VAL 41 H 0.02 0.55 0.06 -0.55 8.24 8.31 3mleA1 VAL 41 HA 0.01 0.20 0.95 -0.75 4.13 4.53 3mleA1 VAL 41 HB -0.01 -0.06 -0.09 -0.04 2.12 1.93 3mleA1 VAL 41 HG13 -0.01 0.01 -0.26 -0.04 0.97 0.66 3mleA1 VAL 41 HG23 -0.07 0.03 -0.20 -0.04 0.95 0.66 3mleA1 ASN 42 H 0.01 0.19 0.05 -0.55 8.53 8.23 3mleA1 ASN 42 HA 0.17 0.17 0.65 -0.75 4.76 4.99 3mleA1 ASN 42 HB2 0.17 0.13 -0.04 -0.04 2.88 3.10 3mleA1 ASN 42 HB3 0.03 -0.02 0.19 -0.04 2.79 2.94 3mleA1 ASN 42 HD21 -0.06 0.05 -0.00 -0.04 7.03 6.98 3mleA1 ASN 42 HD22 -0.04 0.05 0.01 -0.04 7.74 7.71 3mleA1 ASP 43 H 0.00 0.23 -0.01 -0.55 8.40 8.08 3mleA1 ASP 43 HA -0.07 0.22 0.17 -0.75 4.63 4.20 3mleA1 ASP 43 HB2 -0.01 0.03 0.03 -0.04 2.71 2.72 3mleA1 ASP 43 HB3 0.04 0.07 0.02 -0.04 2.70 2.79 3mleA1 ALA 44 H 0.01 0.01 -0.25 -0.55 8.40 7.63 3mleA1 ALA 44 HA 0.01 0.13 0.55 -0.75 4.34 4.28 3mleA1 ALA 44 HB3 0.02 0.00 0.03 -0.04 1.41 1.42 3mleA1 ILE 45 H -0.09 0.22 -0.17 -0.55 8.25 7.67 3mleA1 ILE 45 HA -0.02 0.19 0.52 -0.75 4.18 4.11 3mleA1 ILE 45 HB -0.04 -0.01 0.12 -0.04 1.89 1.92 3mleA1 ILE 45 HG12 -0.02 -0.07 -0.07 -0.04 1.49 1.29 3mleA1 ILE 45 HG13 -0.02 0.01 -0.03 -0.04 1.21 1.13 3mleA1 ILE 45 HG23 -0.03 -0.01 -0.14 -0.04 0.93 0.71 3mleA1 ILE 45 HD13 -0.00 0.03 -0.22 -0.04 0.88 0.65 3mleA1 ASN 46 H -0.20 0.49 0.20 -0.55 8.53 8.47 3mleA1 ASN 46 HA -0.12 0.20 0.90 -0.75 4.76 4.99 3mleA1 ASN 46 HB2 -0.07 0.09 -0.02 -0.04 2.88 2.84 3mleA1 ASN 46 HB3 -0.09 -0.01 0.15 -0.04 2.79 2.79 3mleA1 ASN 46 HD21 -0.07 -0.03 -0.17 -0.04 7.03 6.73 3mleA1 ASN 46 HD22 -0.07 -0.05 -0.02 -0.04 7.74 7.56 3mleA1 HIS 47 H -0.08 0.24 0.09 -0.55 8.41 8.11 3mleA1 HIS 47 HA -1.10 0.17 0.85 -0.75 4.63 3.79 3mleA1 HIS 47 HB2 -0.16 0.04 0.09 -0.04 3.26 3.19 3mleA1 HIS 47 HB3 -0.24 0.01 0.16 -0.04 3.20 3.09 3mleA1 HIS 47 HD2 0.10 -0.07 -0.03 -0.04 6.97 6.92 3mleA1 HIS 47 HE1 -0.02 0.10 -0.15 -0.04 7.75 7.64 3mleA1 SER 48 H -0.22 0.09 -0.28 -0.55 8.46 7.50 3mleA1 SER 48 HA -0.05 0.32 0.91 -0.75 4.49 4.91 3mleA1 SER 48 HB2 -0.06 -0.02 -0.00 -0.04 3.95 3.82 3mleA1 SER 48 HB3 -0.04 0.02 0.12 -0.04 3.93 3.99 3mleA1 SER 49 H -0.07 0.10 -0.17 -0.55 8.46 7.78 3mleA1 SER 49 HA -0.03 0.14 0.34 -0.75 4.49 4.19 3mleA1 SER 49 HB2 0.01 0.03 0.07 -0.04 3.95 4.02 3mleA1 SER 49 HB3 0.10 0.09 0.03 -0.04 3.93 4.11 3mleA1 ASP 50 H -0.12 0.19 0.15 -0.55 8.40 8.08 3mleA1 ASP 50 HA -0.30 0.11 0.39 -0.75 4.63 4.08 3mleA1 ASP 50 HB2 -0.29 0.03 0.10 -0.04 2.71 2.51 3mleA1 ASP 50 HB3 -0.67 0.08 0.00 -0.04 2.70 2.07 3mleA1 ALA 51 H -0.18 0.05 -0.24 -0.55 8.40 7.48 3mleA1 ALA 51 HA -0.22 0.16 0.30 -0.75 4.34 3.82 3mleA1 ALA 51 HB3 -0.20 0.04 -0.03 -0.04 1.41 1.18 3mleA1 HIS 52 H 0.05 0.02 -0.49 -0.55 8.41 7.44 3mleA1 HIS 52 HA -0.01 0.04 0.22 -0.75 4.63 4.13 3mleA1 HIS 52 HB2 -0.03 0.06 -0.19 -0.04 3.26 3.07 3mleA1 HIS 52 HB3 0.02 0.18 -0.11 -0.04 3.20 3.25 3mleA1 HIS 52 HD2 0.10 0.07 0.00 -0.04 6.97 7.10 3mleA1 HIS 52 HE1 -0.08 -0.02 -0.01 -0.04 7.75 7.59 3mleA1 LEU 53 H 0.02 0.48 -0.23 -0.55 8.37 8.10 3mleA1 LEU 53 HA 0.07 0.06 0.43 -0.75 4.35 4.15 3mleA1 LEU 53 HB2 -0.04 0.06 0.06 -0.04 1.64 1.68 3mleA1 LEU 53 HB3 0.08 -0.02 -0.03 -0.04 1.64 1.63 3mleA1 LEU 53 HG -0.02 0.19 -0.13 -0.04 1.64 1.64 3mleA1 LEU 53 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.78 3mleA1 LEU 53 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 3mleA1 PHE 54 H 0.04 0.50 -0.26 -0.55 8.34 8.07 3mleA1 PHE 54 HA -0.05 -0.00 0.35 -0.75 4.62 4.16 3mleA1 PHE 54 HB2 -0.09 0.08 0.15 -0.04 3.15 3.25 3mleA1 PHE 54 HB3 -0.11 0.16 -0.05 -0.04 3.06 3.02 3mleA1 PHE 54 HD2 -0.08 -0.03 -0.30 -0.04 7.28 6.83 3mleA1 PHE 54 HE2 -0.07 0.07 -0.18 -0.04 7.38 7.16 3mleA1 PHE 54 HZ -0.07 -0.07 -0.10 -0.04 7.32 7.04 3mleA1 LEU 55 H 0.07 0.61 -0.17 -0.55 8.37 8.33 3mleA1 LEU 55 HA 0.01 0.05 0.27 -0.75 4.35 3.92 3mleA1 LEU 55 HB2 -0.05 0.01 0.00 -0.04 1.64 1.56 3mleA1 LEU 55 HB3 0.02 0.11 0.08 -0.04 1.64 1.80 3mleA1 LEU 55 HG 0.01 0.05 -0.30 -0.04 1.64 1.37 3mleA1 LEU 55 HD13 -0.01 0.04 -0.38 -0.04 0.93 0.54 3mleA1 LEU 55 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.74 3mleA1 GLN 56 H 0.06 0.46 -0.21 -0.55 8.47 8.24 3mleA1 GLN 56 HA 0.03 0.00 0.44 -0.75 4.36 4.08 3mleA1 GLN 56 HB2 0.05 0.00 0.10 -0.04 2.15 2.26 3mleA1 GLN 56 HB3 0.03 0.00 0.06 -0.04 2.02 2.07 3mleA1 GLN 56 HG2 0.07 0.17 0.06 -0.04 2.40 2.66 3mleA1 GLN 56 HG3 0.04 -0.05 0.01 -0.04 2.39 2.36 3mleA1 GLN 56 HE21 0.04 0.00 -0.04 -0.04 6.97 6.93 3mleA1 GLN 56 HE22 0.08 -0.01 -0.02 -0.04 7.69 7.70 3mleA1 ASP 57 H 0.05 0.41 -0.27 -0.55 8.40 8.05 3mleA1 ASP 57 HA 0.02 0.07 0.56 -0.75 4.63 4.52 3mleA1 ASP 57 HB2 0.01 0.09 0.19 -0.04 2.71 2.96 3mleA1 ASP 57 HB3 -0.02 0.01 0.01 -0.04 2.70 2.66 3mleA1 ASN 58 H -0.01 0.65 0.01 -0.55 8.53 8.63 3mleA1 ASN 58 HA -0.04 0.06 0.36 -0.75 4.76 4.38 3mleA1 ASN 58 HB2 -0.03 0.10 0.14 -0.04 2.88 3.05 3mleA1 ASN 58 HB3 -0.04 -0.04 0.03 -0.04 2.79 2.70 3mleA1 ASN 58 HD21 -0.20 0.49 0.17 -0.04 7.03 7.45 3mleA1 ASN 58 HD22 -0.10 -0.07 -0.07 -0.04 7.74 7.46 3mleA1 ARG 59 H 0.02 0.31 -0.49 -0.55 8.46 7.75 3mleA1 ARG 59 HA 0.04 0.18 0.13 -0.75 4.34 3.93 3mleA1 ARG 59 HB2 0.02 0.04 0.05 -0.04 1.90 1.97 3mleA1 ARG 59 HB3 0.02 -0.06 -0.02 -0.04 1.80 1.70 3mleA1 ARG 59 HG2 0.03 0.07 0.04 -0.04 1.67 1.78 3mleA1 ARG 59 HG3 0.02 0.16 -0.00 -0.04 1.67 1.81 3mleA1 ARG 59 HD2 0.02 -0.13 -0.08 -0.04 3.22 2.99 3mleA1 ARG 59 HD3 0.02 -0.04 0.02 -0.04 3.22 3.18 3mleA1 LEU 60 H 0.02 0.43 -0.43 -0.55 8.37 7.85 3mleA1 LEU 60 HA 0.02 0.02 0.50 -0.75 4.35 4.14 3mleA1 LEU 60 HB2 0.02 0.20 0.09 -0.04 1.64 1.91 3mleA1 LEU 60 HB3 0.02 -0.04 0.05 -0.04 1.64 1.62 3mleA1 LEU 60 HG 0.02 0.11 0.10 -0.04 1.64 1.82 3mleA1 LEU 60 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 3mleA1 LEU 60 HD23 0.01 -0.02 0.00 -0.04 0.89 0.84 3mleA1 LEU 61 H 0.05 0.33 -0.38 -0.55 8.37 7.81 3mleA1 LEU 61 HA 0.06 0.13 0.76 -0.75 4.35 4.54 3mleA1 LEU 61 HB2 0.15 0.13 0.14 -0.04 1.64 2.01 3mleA1 LEU 61 HB3 0.20 -0.03 -0.03 -0.04 1.64 1.74 3mleA1 LEU 61 HG 0.05 -0.06 -0.16 -0.04 1.64 1.44 3mleA1 LEU 61 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.91 3mleA1 LEU 61 HD23 0.10 -0.01 -0.02 -0.04 0.89 0.92 3mleA1 ASP 62 H 0.08 0.53 0.10 -0.55 8.40 8.56 3mleA1 ASP 62 HA 0.06 0.12 0.79 -0.75 4.63 4.85 3mleA1 ASP 62 HB2 0.14 0.11 -0.09 -0.04 2.71 2.83 3mleA1 ASP 62 HB3 0.16 0.02 0.09 -0.04 2.70 2.93 3mleA1 ARG 63 H 0.04 0.20 0.03 -0.55 8.46 8.18 3mleA1 ARG 63 HA 0.03 0.12 0.38 -0.75 4.34 4.12 3mleA1 ARG 63 HB2 0.02 0.06 0.12 -0.04 1.90 2.06 3mleA1 ARG 63 HB3 0.02 -0.04 -0.00 -0.04 1.80 1.74 3mleA1 ARG 63 HG2 0.02 0.07 0.04 -0.04 1.67 1.75 3mleA1 ARG 63 HG3 0.02 -0.04 0.01 -0.04 1.67 1.60 3mleA1 ARG 63 HD2 0.02 0.00 0.09 -0.04 3.22 3.29 3mleA1 ARG 63 HD3 0.02 0.03 0.18 -0.04 3.22 3.41 3mleA1 SER 64 H 0.04 0.05 -0.26 -0.55 8.46 7.75 3mleA1 SER 64 HA 0.03 0.07 0.34 -0.75 4.49 4.17 3mleA1 SER 64 HB2 0.03 -0.01 0.06 -0.04 3.95 3.99 3mleA1 SER 64 HB3 0.03 -0.03 0.05 -0.04 3.93 3.94 3mleA1 LEU 65 H 0.05 0.36 -0.53 -0.55 8.37 7.70 3mleA1 LEU 65 HA 0.07 -0.03 0.26 -0.75 4.35 3.89 3mleA1 LEU 65 HB2 0.05 0.17 0.01 -0.04 1.64 1.84 3mleA1 LEU 65 HB3 0.05 -0.06 -0.11 -0.04 1.64 1.48 3mleA1 LEU 65 HG 0.13 -0.02 -0.03 -0.04 1.64 1.68 3mleA1 LEU 65 HD13 0.08 0.01 -0.07 -0.04 0.93 0.91 3mleA1 LEU 65 HD23 0.20 -0.01 -0.05 -0.04 0.89 0.99 3mleA1 THR 66 H 0.05 0.12 0.18 -0.55 8.28 8.07 3mleA1 THR 66 HA 0.00 0.28 0.87 -0.75 4.39 4.80 3mleA1 THR 66 HB 0.00 -0.07 0.12 -0.04 4.32 4.33 3mleA1 THR 66 HG23 0.02 0.08 -0.13 -0.04 1.22 1.16 3mleA1 LEU 67 H -0.04 0.22 0.11 -0.55 8.37 8.11 3mleA1 LEU 67 HA -0.13 0.10 0.21 -0.75 4.35 3.77 3mleA1 LEU 67 HB2 -0.16 0.06 0.11 -0.04 1.64 1.61 3mleA1 LEU 67 HB3 -0.12 -0.00 0.11 -0.04 1.64 1.59 3mleA1 LEU 67 HG -0.24 0.03 -0.11 -0.04 1.64 1.28 3mleA1 LEU 67 HD13 -0.59 -0.01 -0.18 -0.04 0.93 0.11 3mleA1 LEU 67 HD23 -0.22 0.00 -0.07 -0.04 0.89 0.56 3mleA1 LYS 68 H -0.05 0.06 -0.17 -0.55 8.42 7.71 3mleA1 LYS 68 HA -0.10 0.00 0.27 -0.75 4.32 3.74 3mleA1 LYS 68 HB2 -0.01 0.07 0.10 -0.04 1.87 1.99 3mleA1 LYS 68 HB3 -0.03 0.00 0.09 -0.04 1.79 1.81 3mleA1 LYS 68 HG2 0.02 -0.08 -0.10 -0.04 1.46 1.26 3mleA1 LYS 68 HG3 0.05 0.07 -0.24 -0.04 1.46 1.30 3mleA1 LYS 68 HD2 0.00 0.00 -0.01 -0.04 1.69 1.65 3mleA1 LYS 68 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.59 3mleA1 LYS 68 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 3mleA1 LYS 68 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 3mleA1 ASP 69 H 0.01 0.24 -0.45 -0.55 8.40 7.66 3mleA1 ASP 69 HA 0.24 0.09 0.49 -0.75 4.63 4.69 3mleA1 ASP 69 HB2 0.09 0.13 0.12 -0.04 2.71 3.01 3mleA1 ASP 69 HB3 0.26 0.05 -0.00 -0.04 2.70 2.96 3mleA1 ILE 70 H -0.15 0.42 -0.10 -0.55 8.25 7.86 3mleA1 ILE 70 HA -0.16 0.24 0.86 -0.75 4.18 4.36 3mleA1 ILE 70 HB -0.18 0.01 0.17 -0.04 1.89 1.85 3mleA1 ILE 70 HG12 -0.13 0.10 0.01 -0.04 1.49 1.43 3mleA1 ILE 70 HG13 -0.14 -0.11 -0.27 -0.04 1.21 0.64 3mleA1 ILE 70 HG23 -0.09 0.01 -0.18 -0.04 0.93 0.63 3mleA1 ILE 70 HD13 -0.02 0.04 -0.07 -0.04 0.88 0.79 3mleA1 SER 71 H -0.55 0.33 -0.02 -0.55 8.46 7.68 3mleA1 SER 71 HA -0.59 0.16 0.53 -0.75 4.49 3.84 3mleA1 SER 71 HB2 -0.23 -0.06 -0.08 -0.04 3.95 3.54 3mleA1 SER 71 HB3 -0.26 -0.10 -0.05 -0.04 3.93 3.49 3mleA1 PHE 72 H -0.18 0.48 0.27 -0.55 8.34 8.36 3mleA1 PHE 72 HA -0.16 0.19 0.76 -0.75 4.62 4.66 3mleA1 PHE 72 HB2 -0.04 -0.00 0.06 -0.04 3.15 3.13 3mleA1 PHE 72 HB3 -0.27 -0.03 -0.01 -0.04 3.06 2.71 3mleA1 PHE 72 HD2 0.04 0.00 -0.08 -0.04 7.28 7.20 3mleA1 PHE 72 HE2 0.12 0.05 -0.16 -0.04 7.38 7.34 3mleA1 PHE 72 HZ 0.28 0.18 -0.13 -0.04 7.32 7.61 3mleA1 TYR 73 H 0.17 0.57 0.37 -0.55 8.29 8.85 3mleA1 TYR 73 HA -0.16 0.21 0.99 -0.75 4.56 4.85 3mleA1 TYR 73 HB2 0.09 -0.07 0.23 -0.04 3.06 3.27 3mleA1 TYR 73 HB3 0.09 -0.00 0.03 -0.04 2.98 3.06 3mleA1 TYR 73 HD2 0.09 0.04 -0.03 -0.04 7.15 7.21 3mleA1 TYR 73 HE2 0.03 0.08 -0.05 -0.04 6.85 6.87 3mleA1 ARG 74 H -0.46 0.31 0.10 -0.55 8.46 7.86 3mleA1 ARG 74 HA -0.14 0.35 1.02 -0.75 4.34 4.82 3mleA1 ARG 74 HB2 -0.21 0.03 -0.02 -0.04 1.90 1.65 3mleA1 ARG 74 HB3 -0.16 -0.06 -0.10 -0.04 1.80 1.43 3mleA1 ARG 74 HG2 -0.11 0.02 -0.26 -0.04 1.67 1.28 3mleA1 ARG 74 HG3 -0.15 -0.02 -0.67 -0.04 1.67 0.79 3mleA1 ARG 74 HD2 -0.17 0.06 -0.27 -0.04 3.22 2.80 3mleA1 ARG 74 HD3 -0.15 0.03 -0.19 -0.04 3.22 2.87 3mleA1 TYR 75 H 0.02 0.42 0.37 -0.55 8.29 8.55 3mleA1 TYR 75 HA -0.15 0.24 1.02 -0.75 4.56 4.92 3mleA1 TYR 75 HB2 -0.01 -0.04 0.06 -0.04 3.06 3.03 3mleA1 TYR 75 HB3 -0.01 -0.05 0.07 -0.04 2.98 2.95 3mleA1 TYR 75 HD2 0.01 0.06 -0.14 -0.04 7.15 7.04 3mleA1 TYR 75 HE2 0.06 0.05 -0.12 -0.04 6.85 6.79 3mleA1 HIS 76 H -0.01 0.19 0.21 -0.55 8.41 8.26 3mleA1 HIS 76 HA 0.04 0.43 0.60 -0.75 4.63 4.94 3mleA1 HIS 76 HB2 0.04 -0.01 0.12 -0.04 3.26 3.38 3mleA1 HIS 76 HB3 0.02 -0.00 0.02 -0.04 3.20 3.19 3mleA1 HIS 76 HD2 0.04 0.05 0.09 -0.04 6.97 7.11 3mleA1 HIS 76 HE1 -0.01 -0.16 0.06 -0.04 7.75 7.60 3mleA1 LYS 77 H 0.15 0.06 -0.02 -0.55 8.42 8.06 3mleA1 LYS 77 HA 0.06 0.09 0.29 -0.75 4.32 4.01 3mleA1 LYS 77 HB2 0.05 0.06 0.09 -0.04 1.87 2.04 3mleA1 LYS 77 HB3 0.01 -0.06 0.03 -0.04 1.79 1.73 3mleA1 LYS 77 HG2 0.01 -0.01 -0.28 -0.04 1.46 1.14 3mleA1 LYS 77 HG3 0.02 0.04 -0.03 -0.04 1.46 1.45 3mleA1 LYS 77 HD2 -0.01 0.07 -0.08 -0.04 1.69 1.64 3mleA1 LYS 77 HD3 -0.03 -0.08 -0.26 -0.04 1.68 1.27 3mleA1 LYS 77 HE2 -0.01 0.04 -0.11 -0.04 2.99 2.87 3mleA1 LYS 77 HE3 -0.01 -0.02 -0.13 -0.04 2.99 2.79 3mleA1 VAL 78 H 0.03 0.18 0.13 -0.55 8.24 8.03 3mleA1 VAL 78 HA 0.02 0.09 0.65 -0.75 4.13 4.13 3mleA1 VAL 78 HB 0.01 0.00 0.25 -0.04 2.12 2.34 3mleA1 VAL 78 HG13 0.00 -0.00 0.00 -0.04 0.97 0.93 3mleA1 VAL 78 HG23 0.02 0.02 0.10 -0.04 0.95 1.05 3mleA1 SER 79 H 0.01 0.41 0.04 -0.55 8.46 8.37 3mleA1 SER 79 HA -0.01 0.13 0.74 -0.75 4.49 4.60 3mleA1 SER 79 HB2 -0.02 -0.03 0.00 -0.04 3.95 3.86 3mleA1 SER 79 HB3 -0.01 -0.02 -0.56 -0.04 3.93 3.30 3mleA1 ALA 80 H -0.02 0.13 0.12 -0.55 8.40 8.08 3mleA1 ALA 80 HA -0.01 0.10 0.51 -0.75 4.34 4.19 3mleA1 ALA 80 HB3 -0.03 0.04 0.14 -0.04 1.41 1.52 3mleA1 PRO 81 HA -0.18 0.03 0.32 -0.51 4.44 4.10 3mleA1 PRO 81 HB2 -0.07 0.11 0.14 -0.04 2.28 2.42 3mleA1 PRO 81 HB3 0.00 0.03 0.03 -0.04 2.02 2.04 3mleA1 PRO 81 HG2 0.02 0.05 -0.00 -0.04 2.03 2.06 3mleA1 PRO 81 HG3 0.04 0.01 -0.01 -0.04 2.03 2.03 3mleA1 PRO 81 HD2 -0.01 0.25 0.13 -0.04 3.68 4.01 3mleA1 PRO 81 HD3 0.00 0.08 0.19 -0.04 3.65 3.88 3mleA1 LEU 82 H -0.08 0.48 -0.08 -0.55 8.37 8.14 3mleA1 LEU 82 HA -0.13 0.15 0.30 -0.75 4.35 3.92 3mleA1 LEU 82 HB2 -0.07 -0.01 -0.55 -0.04 1.64 0.97 3mleA1 LEU 82 HB3 -0.06 -0.05 -0.12 -0.04 1.64 1.37 3mleA1 LEU 82 HG -0.06 0.01 -0.37 -0.04 1.64 1.18 3mleA1 LEU 82 HD13 -0.06 -0.05 -0.10 -0.04 0.93 0.67 3mleA1 LEU 82 HD23 -0.04 0.03 -0.27 -0.04 0.89 0.57 3mleA1 ILE 83 H -0.09 0.11 -0.36 -0.55 8.25 7.36 3mleA1 ILE 83 HA -0.07 0.08 0.28 -0.75 4.18 3.72 3mleA1 ILE 83 HB -0.06 0.05 0.01 -0.04 1.89 1.84 3mleA1 ILE 83 HG12 -0.04 -0.06 0.00 -0.04 1.49 1.35 3mleA1 ILE 83 HG13 -0.03 0.01 -0.00 -0.04 1.21 1.14 3mleA1 ILE 83 HG23 -0.04 0.01 -0.17 -0.04 0.93 0.69 3mleA1 ILE 83 HD13 -0.04 0.01 -0.08 -0.04 0.88 0.74 3mleA1 ALA 84 H -0.17 0.44 -0.19 -0.55 8.40 7.94 3mleA1 ALA 84 HA -0.12 -0.02 0.45 -0.75 4.34 3.89 3mleA1 ALA 84 HB3 -0.33 0.00 0.01 -0.04 1.41 1.05 3mleA1 GLN 85 H -0.51 0.83 -0.09 -0.55 8.47 8.16 3mleA1 GLN 85 HA -0.21 -0.02 0.31 -0.75 4.36 3.69 3mleA1 GLN 85 HB2 -0.27 -0.05 0.07 -0.04 2.15 1.85 3mleA1 GLN 85 HB3 -0.19 0.08 0.17 -0.04 2.02 2.04 3mleA1 GLN 85 HG2 0.07 0.12 -0.11 -0.04 2.40 2.45 3mleA1 GLN 85 HG3 -0.01 -0.11 0.03 -0.04 2.39 2.27 3mleA1 GLN 85 HE21 -0.00 0.03 -0.18 -0.04 6.97 6.77 3mleA1 GLN 85 HE22 0.03 0.36 -0.46 -0.04 7.69 7.58 3mleA1 GLN 86 H -0.11 0.57 -0.08 -0.55 8.47 8.31 3mleA1 GLN 86 HA -0.02 0.03 0.20 -0.75 4.36 3.82 3mleA1 GLN 86 HB2 -0.05 0.06 0.12 -0.04 2.15 2.24 3mleA1 GLN 86 HB3 -0.03 -0.02 -0.01 -0.04 2.02 1.92 3mleA1 GLN 86 HG2 -0.03 0.01 0.04 -0.04 2.40 2.38 3mleA1 GLN 86 HG3 -0.05 0.06 0.07 -0.04 2.39 2.43 3mleA1 GLN 86 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.86 3mleA1 GLN 86 HE22 -0.03 -0.00 0.01 -0.04 7.69 7.63 3mleA1 GLU 87 H -0.05 0.34 -0.37 -0.55 8.60 7.97 3mleA1 GLU 87 HA 0.00 0.07 0.54 -0.75 4.29 4.15 3mleA1 GLU 87 HB2 -0.02 -0.02 0.08 -0.04 2.09 2.10 3mleA1 GLU 87 HB3 -0.01 0.03 0.13 -0.04 1.99 2.10 3mleA1 GLU 87 HG2 0.02 0.01 -0.17 -0.04 2.34 2.17 3mleA1 GLU 87 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 3mleA1 GLU 88 H 0.02 0.51 0.02 -0.55 8.60 8.61 3mleA1 GLU 88 HA 0.08 0.15 0.79 -0.75 4.29 4.56 3mleA1 GLU 88 HB2 0.22 0.10 0.09 -0.04 2.09 2.46 3mleA1 GLU 88 HB3 0.18 -0.04 0.09 -0.04 1.99 2.17 3mleA1 GLU 88 HG2 0.13 0.04 0.03 -0.04 2.34 2.49 3mleA1 GLU 88 HG3 0.08 0.02 -0.00 -0.04 2.34 2.40 3mleA1 ASP 89 H 0.08 0.76 0.02 -0.55 8.40 8.72 3mleA1 ASP 89 HA 0.08 0.09 0.63 -0.75 4.63 4.68 3mleA1 ASP 89 HB2 0.21 -0.05 -0.15 -0.04 2.71 2.68 3mleA1 ASP 89 HB3 0.22 0.01 0.17 -0.04 2.70 3.06 3mleA1 PRO 90 HA 0.02 0.04 0.25 -0.51 4.44 4.24 3mleA1 PRO 90 HB2 0.02 -0.03 -0.03 -0.04 2.28 2.20 3mleA1 PRO 90 HB3 0.01 0.05 0.12 -0.04 2.02 2.17 3mleA1 PRO 90 HG2 0.02 -0.02 0.03 -0.04 2.03 2.02 3mleA1 PRO 90 HG3 0.02 0.24 0.04 -0.04 2.03 2.29 3mleA1 PRO 90 HD2 0.04 0.02 0.00 -0.04 3.68 3.70 3mleA1 PRO 90 HD3 0.05 0.17 -0.38 -0.04 3.65 3.45 3mleA1 ASN 91 H 0.04 0.10 -0.32 -0.55 8.53 7.81 3mleA1 ASN 91 HA 0.02 0.12 0.46 -0.75 4.76 4.61 3mleA1 ASN 91 HB2 0.03 0.00 -0.00 -0.04 2.88 2.87 3mleA1 ASN 91 HB3 0.03 0.00 0.15 -0.04 2.79 2.93 3mleA1 ASN 91 HD21 0.02 -0.00 -0.00 -0.04 7.03 7.00 3mleA1 ASN 91 HD22 0.02 0.01 0.00 -0.04 7.74 7.73 3mleA1 ALA 92 H 0.05 0.46 -0.61 -0.55 8.40 7.76 3mleA1 ALA 92 HA 0.06 0.16 0.84 -0.75 4.34 4.65 3mleA1 ALA 92 HB3 0.11 -0.01 -0.01 -0.04 1.41 1.46 3mleA1 PRO 93 HA -0.03 0.02 0.47 -0.51 4.44 4.40 3mleA1 PRO 93 HB2 -0.02 0.01 -0.07 -0.04 2.28 2.15 3mleA1 PRO 93 HB3 -0.03 -0.07 0.12 -0.04 2.02 1.99 3mleA1 PRO 93 HG2 -0.00 0.01 0.03 -0.04 2.03 2.03 3mleA1 PRO 93 HG3 -0.00 0.08 0.05 -0.04 2.03 2.11 3mleA1 PRO 93 HD2 0.02 0.10 0.07 -0.04 3.68 3.82 3mleA1 PRO 93 HD3 0.02 0.19 -0.25 -0.04 3.65 3.57 3mleA1 ILE 94 H -0.15 0.08 0.17 -0.55 8.25 7.80 3mleA1 ILE 94 HA -0.71 0.12 0.46 -0.75 4.18 3.29 3mleA1 ILE 94 HB -0.29 -0.03 0.02 -0.04 1.89 1.55 3mleA1 ILE 94 HG12 -0.70 0.05 0.00 -0.04 1.49 0.81 3mleA1 ILE 94 HG13 -0.20 0.02 0.07 -0.04 1.21 1.06 3mleA1 ILE 94 HG23 -0.72 -0.02 -0.24 -0.04 0.93 -0.09 3mleA1 ILE 94 HD13 -0.13 0.01 -0.03 -0.04 0.88 0.68 3mleA1 ASP 95 H -0.10 0.22 0.11 -0.55 8.40 8.08 3mleA1 ASP 95 HA -0.04 0.14 0.82 -0.75 4.63 4.80 3mleA1 ASP 95 HB2 0.06 0.20 0.03 -0.04 2.71 2.97 3mleA1 ASP 95 HB3 0.12 -0.01 0.20 -0.04 2.70 2.97 3mleA1 THR 96 H -0.08 0.27 0.07 -0.55 8.28 7.99 3mleA1 THR 96 HA -0.15 0.10 0.39 -0.75 4.39 3.97 3mleA1 THR 96 HB 0.03 0.09 -0.02 -0.04 4.32 4.37 3mleA1 THR 96 HG23 -0.29 0.01 -0.10 -0.04 1.22 0.79 3mleA1 ASP 97 H 0.01 0.07 -0.12 -0.55 8.40 7.81 3mleA1 ASP 97 HA 0.05 0.17 0.47 -0.75 4.63 4.57 3mleA1 ASP 97 HB2 0.01 -0.07 0.08 -0.04 2.71 2.68 3mleA1 ASP 97 HB3 0.01 0.09 -0.06 -0.04 2.70 2.70 3mleA1 ASN 98 H 0.03 0.05 -0.19 -0.55 8.53 7.87 3mleA1 ASN 98 HA 0.00 0.08 0.47 -0.75 4.76 4.56 3mleA1 ASN 98 HB2 0.03 -0.00 0.09 -0.04 2.88 2.96 3mleA1 ASN 98 HB3 0.07 0.13 0.13 -0.04 2.79 3.08 3mleA1 ASN 98 HD21 -0.13 0.04 -0.09 -0.04 7.03 6.82 3mleA1 ASN 98 HD22 0.10 -0.02 -0.04 -0.04 7.74 7.73 3mleA1 LEU 99 H 0.07 0.51 -0.13 -0.55 8.37 8.27 3mleA1 LEU 99 HA 0.00 0.03 0.28 -0.75 4.35 3.90 3mleA1 LEU 99 HB2 0.06 0.01 0.12 -0.04 1.64 1.79 3mleA1 LEU 99 HB3 0.32 0.01 -0.08 -0.04 1.64 1.85 3mleA1 LEU 99 HG 0.25 0.09 -0.02 -0.04 1.64 1.92 3mleA1 LEU 99 HD13 -0.15 -0.03 -0.15 -0.04 0.93 0.55 3mleA1 LEU 99 HD23 0.34 -0.00 -0.06 -0.04 0.89 1.13 3mleA1 THR 100 H 0.15 0.50 -0.37 -0.55 8.28 8.01 3mleA1 THR 100 HA 0.22 0.02 0.31 -0.75 4.39 4.19 3mleA1 THR 100 HB 0.08 0.08 0.13 -0.04 4.32 4.57 3mleA1 THR 100 HG23 0.06 0.01 -0.12 -0.04 1.22 1.13 3mleA1 GLN 101 H 0.05 0.47 -0.11 -0.55 8.47 8.33 3mleA1 GLN 101 HA 0.05 0.00 0.38 -0.75 4.36 4.03 3mleA1 GLN 101 HB2 -0.00 0.00 0.21 -0.04 2.15 2.32 3mleA1 GLN 101 HB3 0.00 0.00 -0.06 -0.04 2.02 1.93 3mleA1 GLN 101 HG2 -0.00 0.00 0.02 -0.04 2.40 2.38 3mleA1 GLN 101 HG3 0.00 0.00 0.05 -0.04 2.39 2.40 3mleA1 GLN 101 HE21 -0.00 -0.05 -0.05 -0.04 6.97 6.83 3mleA1 GLN 101 HE22 -0.00 0.01 -0.05 -0.04 7.69 7.60 3mleA1 ARG 102 H -0.00 0.51 -0.17 -0.55 8.46 8.24 3mleA1 ARG 102 HA -0.04 0.01 0.27 -0.75 4.34 3.83 3mleA1 ARG 102 HB2 -0.18 0.11 0.09 -0.04 1.90 1.88 3mleA1 ARG 102 HB3 -0.26 0.02 -0.08 -0.04 1.80 1.44 3mleA1 ARG 102 HG2 -0.16 -0.05 -0.00 -0.04 1.67 1.42 3mleA1 ARG 102 HG3 -0.37 -0.06 -0.12 -0.04 1.67 1.07 3mleA1 ARG 102 HD2 -0.52 0.07 -0.04 -0.04 3.22 2.69 3mleA1 ARG 102 HD3 -0.18 -0.01 -0.02 -0.04 3.22 2.96 3mleA1 LEU 103 H 0.16 0.50 -0.20 -0.55 8.37 8.29 3mleA1 LEU 103 HA 0.38 0.04 0.50 -0.75 4.35 4.51 3mleA1 LEU 103 HB2 0.19 0.07 0.11 -0.04 1.64 1.97 3mleA1 LEU 103 HB3 0.17 -0.00 -0.05 -0.04 1.64 1.72 3mleA1 LEU 103 HG 0.29 0.22 -0.00 -0.04 1.64 2.11 3mleA1 LEU 103 HD13 0.24 -0.03 -0.10 -0.04 0.93 0.99 3mleA1 LEU 103 HD23 0.34 -0.02 -0.11 -0.04 0.89 1.05 3mleA1 HIS 104 H 0.23 0.60 -0.02 -0.55 8.41 8.67 3mleA1 HIS 104 HA 0.08 0.06 0.33 -0.75 4.63 4.35 3mleA1 HIS 104 HB2 0.05 0.04 0.13 -0.04 3.26 3.44 3mleA1 HIS 104 HB3 0.04 0.03 0.18 -0.04 3.20 3.41 3mleA1 HIS 104 HD2 0.01 -0.05 -0.15 -0.04 6.97 6.74 3mleA1 HIS 104 HE1 -0.00 0.04 -0.01 -0.04 7.75 7.73 3mleA1 ASN 105 H 0.13 0.59 -0.21 -0.55 8.53 8.50 3mleA1 ASN 105 HA -0.02 -0.02 0.38 -0.75 4.76 4.35 3mleA1 ASN 105 HB2 -0.04 0.15 0.09 -0.04 2.88 3.04 3mleA1 ASN 105 HB3 -0.21 -0.04 -0.10 -0.04 2.79 2.40 3mleA1 ASN 105 HD21 -0.04 -0.07 -0.06 -0.04 7.03 6.81 3mleA1 ASN 105 HD22 -0.09 -0.00 -0.05 -0.04 7.74 7.56 3mleA1 PHE 106 H 0.20 0.42 -0.37 -0.55 8.34 8.03 3mleA1 PHE 106 HA 0.13 -0.02 0.45 -0.75 4.62 4.43 3mleA1 PHE 106 HB2 0.06 0.27 0.12 -0.04 3.15 3.55 3mleA1 PHE 106 HB3 0.08 -0.08 -0.03 -0.04 3.06 2.99 3mleA1 PHE 106 HD2 0.17 0.07 0.07 -0.04 7.28 7.55 3mleA1 PHE 106 HE2 0.19 -0.03 -0.03 -0.04 7.38 7.48 3mleA1 PHE 106 HZ 0.12 0.06 -0.03 -0.04 7.32 7.43 3mleA1 THR 107 H 0.05 0.44 -0.25 -0.55 8.28 7.97 3mleA1 THR 107 HA 0.08 0.06 0.36 -0.75 4.39 4.14 3mleA1 THR 107 HB -0.08 0.13 -0.01 -0.04 4.32 4.31 3mleA1 THR 107 HG23 -0.00 -0.02 -0.10 -0.04 1.22 1.05 3mleA1 LYS 108 H -0.05 0.31 -0.45 -0.55 8.42 7.67 3mleA1 LYS 108 HA -0.06 0.07 0.49 -0.75 4.32 4.06 3mleA1 LYS 108 HB2 -0.05 0.23 0.15 -0.04 1.87 2.16 3mleA1 LYS 108 HB3 -0.05 -0.11 0.03 -0.04 1.79 1.62 3mleA1 THR 109 H 0.04 0.33 -0.24 -0.55 8.28 7.87 3mleA1 THR 109 HA -0.10 0.20 0.88 -0.75 4.39 4.62 3mleA1 THR 109 HB -0.26 -0.06 0.08 -0.04 4.32 4.04 3mleA1 THR 109 HG23 -0.07 -0.02 -0.14 -0.04 1.22 0.95 3mleA1 TYR 110 H 0.13 0.40 0.02 -0.55 8.29 8.29 3mleA1 TYR 110 HA 0.03 0.08 0.91 -0.75 4.56 4.83 3mleA1 TYR 110 HB2 0.07 0.07 -0.07 -0.04 3.06 3.09 3mleA1 TYR 110 HB3 0.02 0.05 -0.02 -0.04 2.98 2.99 3mleA1 TYR 110 HD2 0.14 0.06 -0.20 -0.04 7.15 7.11 3mleA1 TYR 110 HE2 0.17 -0.04 -0.11 -0.04 6.85 6.83 3mleA1 ASP 111 H 0.10 0.09 0.21 -0.55 8.40 8.25 3mleA1 ASP 111 HA 0.06 0.10 0.51 -0.75 4.63 4.55 3mleA1 ASP 111 HB2 0.07 0.04 0.07 -0.04 2.71 2.86 3mleA1 ASP 111 HB3 0.07 -0.01 -0.04 -0.04 2.70 2.68 3mleA1 LEU 112 H 0.13 0.44 -0.05 -0.55 8.37 8.33 3mleA1 LEU 112 HA 0.09 0.28 0.75 -0.75 4.35 4.72 3mleA1 LEU 112 HB2 0.06 0.05 -0.25 -0.04 1.64 1.46 3mleA1 LEU 112 HB3 0.04 -0.08 -0.13 -0.04 1.64 1.43 3mleA1 LEU 112 HG 0.00 -0.09 -0.48 -0.04 1.64 1.03 3mleA1 LEU 112 HD13 0.05 0.05 -0.22 -0.04 0.93 0.77 3mleA1 LEU 112 HD23 0.03 -0.02 -0.19 -0.04 0.89 0.67 3mleA1 VAL 113 H 0.04 0.79 0.28 -0.55 8.24 8.81 3mleA1 VAL 113 HA -0.11 0.13 1.02 -0.75 4.13 4.42 3mleA1 VAL 113 HB 0.03 0.02 0.13 -0.04 2.12 2.26 3mleA1 VAL 113 HG13 -0.05 -0.02 -0.19 -0.04 0.97 0.67 3mleA1 VAL 113 HG23 0.10 0.02 -0.29 -0.04 0.95 0.74 3mleA1 ILE 114 H -0.16 0.67 0.27 -0.55 8.25 8.48 3mleA1 ILE 114 HA -0.06 0.25 0.94 -0.75 4.18 4.55 3mleA1 ILE 114 HB -0.23 -0.00 0.19 -0.04 1.89 1.81 3mleA1 ILE 114 HG12 -0.02 0.03 -0.10 -0.04 1.49 1.36 3mleA1 ILE 114 HG13 -0.07 0.07 -0.15 -0.04 1.21 1.01 3mleA1 ILE 114 HG23 -0.11 -0.03 -0.18 -0.04 0.93 0.56 3mleA1 ILE 114 HD13 -0.04 -0.02 -0.11 -0.04 0.88 0.67 3mleA1 VAL 115 H -0.12 0.76 0.40 -0.55 8.24 8.73 3mleA1 VAL 115 HA -0.12 0.23 1.06 -0.75 4.13 4.55 3mleA1 VAL 115 HB -0.26 -0.05 0.16 -0.04 2.12 1.92 3mleA1 VAL 115 HG13 -0.18 -0.02 -0.18 -0.04 0.97 0.55 3mleA1 VAL 115 HG23 -0.02 0.04 -0.22 -0.04 0.95 0.71 3mleA1 GLU 116 H 0.00 0.79 0.41 -0.55 8.60 9.26 3mleA1 GLU 116 HA -0.17 0.08 0.89 -0.75 4.29 4.34 3mleA1 GLU 116 HB2 0.25 -0.05 0.06 -0.04 2.09 2.31 3mleA1 GLU 116 HB3 0.10 -0.02 0.19 -0.04 1.99 2.22 3mleA1 GLU 116 HG2 -0.02 0.42 -0.02 -0.04 2.34 2.68 3mleA1 GLU 116 HG3 -0.00 -0.05 0.03 -0.04 2.34 2.28 3mleA1 GLY 117 H -0.28 0.62 0.35 -0.55 8.43 8.57 3mleA1 GLY 117 HA2 0.08 0.08 0.63 -0.51 4.01 4.29 3mleA1 GLY 117 HA3 0.18 0.00 0.38 -0.51 4.01 4.06 3mleA1 ALA 118 H 0.16 0.23 0.13 -0.55 8.40 8.38 3mleA1 ALA 118 HA 0.04 0.07 0.77 -0.75 4.34 4.46 3mleA1 ALA 118 HB3 0.06 0.04 0.04 -0.04 1.41 1.51 3mleA1 GLY 119 H 0.03 0.06 0.10 -0.55 8.43 8.07 3mleA1 GLY 119 HA2 0.02 -0.11 0.25 -0.51 4.01 3.66 3mleA1 GLY 119 HA3 0.03 0.03 0.42 -0.51 4.01 3.99 3mleA1 GLY 120 H 0.03 0.04 0.14 -0.55 8.43 8.10 3mleA1 GLY 120 HA2 0.05 0.20 0.65 -0.51 4.01 4.40 3mleA1 GLY 120 HA3 0.03 0.06 0.31 -0.51 4.01 3.90 3mleA1 LEU 121 H 0.02 0.27 0.18 -0.55 8.37 8.29 3mleA1 LEU 121 HA 0.02 0.11 0.34 -0.75 4.35 4.06 3mleA1 LEU 121 HB2 -0.02 0.02 0.11 -0.04 1.64 1.71 3mleA1 LEU 121 HB3 -0.06 0.03 -0.03 -0.04 1.64 1.54 3mleA1 LEU 121 HG 0.01 -0.01 0.02 -0.04 1.64 1.62 3mleA1 LEU 121 HD13 -0.07 0.03 -0.05 -0.04 0.93 0.80 3mleA1 LEU 121 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.72 3mleA1 CYS 122 H 0.01 0.10 -0.04 -0.55 8.50 8.02 3mleA1 CYS 122 HA -0.01 0.15 0.68 -0.75 4.58 4.65 3mleA1 CYS 122 HB2 0.01 -0.01 0.04 -0.04 2.97 2.97 3mleA1 CYS 122 HB3 0.00 0.06 0.15 -0.04 2.97 3.14 3mleA1 VAL 123 H 0.02 0.17 -0.53 -0.55 8.24 7.35 3mleA1 VAL 123 HA 0.01 0.10 0.51 -0.75 4.13 4.00 3mleA1 VAL 123 HB 0.05 0.22 0.16 -0.04 2.12 2.51 3mleA1 VAL 123 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.81 3mleA1 VAL 123 HG23 0.03 -0.06 0.07 -0.04 0.95 0.95 3mleA1 PRO 124 HA -0.01 0.07 0.58 -0.51 4.44 4.57 3mleA1 PRO 124 HB2 -0.03 0.05 -0.10 -0.04 2.28 2.17 3mleA1 PRO 124 HB3 -0.02 0.12 0.04 -0.04 2.02 2.12 3mleA1 PRO 124 HG2 -0.03 -0.15 0.11 -0.04 2.03 1.92 3mleA1 PRO 124 HG3 -0.02 0.10 0.08 -0.04 2.03 2.15 3mleA1 PRO 124 HD2 -0.01 -0.05 0.25 -0.04 3.68 3.83 3mleA1 PRO 124 HD3 -0.00 0.26 0.31 -0.04 3.65 4.17 3mleA1 ILE 125 H -0.03 0.62 0.52 -0.55 8.25 8.81 3mleA1 ILE 125 HA -0.07 0.03 0.82 -0.75 4.18 4.21 3mleA1 ILE 125 HB -0.08 0.04 0.02 -0.04 1.89 1.82 3mleA1 ILE 125 HG12 -0.01 -0.01 -0.10 -0.04 1.49 1.33 3mleA1 ILE 125 HG13 0.01 0.00 -0.13 -0.04 1.21 1.06 3mleA1 ILE 125 HG23 -0.20 -0.01 -0.18 -0.04 0.93 0.50 3mleA1 ILE 125 HD13 -0.03 0.01 -0.20 -0.04 0.88 0.62 3mleA1 THR 126 H -0.06 0.49 0.34 -0.55 8.28 8.51 3mleA1 THR 126 HA -0.07 0.24 0.84 -0.75 4.39 4.64 3mleA1 THR 126 HB -0.05 -0.01 0.22 -0.04 4.32 4.44 3mleA1 THR 126 HG23 -0.11 0.01 -0.06 -0.04 1.22 1.01 3mleA1 LEU 127 H -0.04 0.21 0.15 -0.55 8.37 8.15 3mleA1 LEU 127 HA -0.02 0.09 0.41 -0.75 4.35 4.06 3mleA1 LEU 127 HB2 -0.02 -0.03 0.13 -0.04 1.64 1.68 3mleA1 LEU 127 HB3 -0.02 0.07 0.04 -0.04 1.64 1.70 3mleA1 LEU 127 HG -0.03 -0.05 0.12 -0.04 1.64 1.64 3mleA1 LEU 127 HD13 -0.01 0.02 0.04 -0.04 0.93 0.93 3mleA1 LEU 127 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 3mleA1 GLU 128 H -0.02 -0.05 -0.31 -0.55 8.60 7.67 3mleA1 GLU 128 HA -0.01 0.25 0.72 -0.75 4.29 4.50 3mleA1 GLU 128 HB2 -0.01 -0.06 0.02 -0.04 2.09 1.99 3mleA1 GLU 128 HB3 -0.00 0.04 0.04 -0.04 1.99 2.03 3mleA1 GLU 128 HG2 -0.01 -0.07 -0.09 -0.04 2.34 2.13 3mleA1 GLU 128 HG3 -0.01 0.04 -0.02 -0.04 2.34 2.31 3mleA1 GLU 129 H -0.03 0.15 -0.14 -0.55 8.60 8.03 3mleA1 GLU 129 HA -0.00 0.26 1.06 -0.75 4.29 4.85 3mleA1 GLU 129 HB2 -0.04 -0.13 0.03 -0.04 2.09 1.91 3mleA1 GLU 129 HB3 -0.00 0.08 -0.08 -0.04 1.99 1.94 3mleA1 GLU 129 HG2 0.01 0.13 -0.13 -0.04 2.34 2.30 3mleA1 GLU 129 HG3 -0.01 -0.09 -0.39 -0.04 2.34 1.81 3mleA1 ASN 130 H -0.00 0.17 0.20 -0.55 8.53 8.35 3mleA1 ASN 130 HA 0.00 0.08 1.04 -0.75 4.76 5.13 3mleA1 ASN 130 HB2 0.00 0.06 -0.23 -0.04 2.88 2.68 3mleA1 ASN 130 HB3 -0.00 0.08 -0.18 -0.04 2.79 2.64 3mleA1 ASN 130 HD21 -0.02 0.05 -0.00 -0.04 7.03 7.01 3mleA1 ASN 130 HD22 -0.01 0.09 -0.01 -0.04 7.74 7.78 3mleA1 MET 131 H 0.04 0.50 0.19 -0.55 8.47 8.65 3mleA1 MET 131 HA 0.20 0.01 0.34 -0.75 4.52 4.32 3mleA1 MET 131 HB2 0.07 0.08 0.26 -0.04 2.15 2.52 3mleA1 MET 131 HB3 0.18 -0.04 0.03 -0.04 2.03 2.16 3mleA1 MET 131 HG2 0.11 0.05 0.10 -0.04 2.63 2.86 3mleA1 MET 131 HG3 0.14 0.29 0.15 -0.04 2.56 3.10 3mleA1 MET 131 HE3 0.13 0.03 -0.01 -0.04 2.10 2.21 3mleA1 LEU 132 H -0.05 0.52 0.05 -0.55 8.37 8.34 3mleA1 LEU 132 HA -0.24 0.08 0.43 -0.75 4.35 3.87 3mleA1 LEU 132 HB2 -0.14 -0.04 0.05 -0.04 1.64 1.46 3mleA1 LEU 132 HB3 -0.14 -0.06 0.04 -0.04 1.64 1.44 3mleA1 LEU 132 HG -0.31 0.02 -0.30 -0.04 1.64 1.01 3mleA1 LEU 132 HD13 -0.24 0.01 -0.07 -0.04 0.93 0.59 3mleA1 LEU 132 HD23 -0.52 0.02 -0.13 -0.04 0.89 0.21 3mleA1 ASP 133 H -0.05 0.03 -0.23 -0.55 8.40 7.60 3mleA1 ASP 133 HA -0.04 0.11 0.36 -0.75 4.63 4.31 3mleA1 ASP 133 HB2 0.02 0.08 0.21 -0.04 2.71 2.97 3mleA1 ASP 133 HB3 0.02 0.05 0.02 -0.04 2.70 2.75 3mleA1 PHE 134 H 0.12 0.45 -0.19 -0.55 8.34 8.17 3mleA1 PHE 134 HA -0.01 -0.01 0.38 -0.75 4.62 4.22 3mleA1 PHE 134 HB2 0.01 -0.07 0.00 -0.04 3.15 3.06 3mleA1 PHE 134 HB3 -0.03 0.16 0.14 -0.04 3.06 3.28 3mleA1 PHE 134 HD2 0.17 -0.03 -0.01 -0.04 7.28 7.37 3mleA1 PHE 134 HE2 0.19 0.02 -0.10 -0.04 7.38 7.44 3mleA1 PHE 134 HZ 0.20 0.03 -0.14 -0.04 7.32 7.37 3mleA1 ALA 135 H -0.36 0.53 -0.12 -0.55 8.40 7.91 3mleA1 ALA 135 HA -0.55 -0.01 0.33 -0.75 4.34 3.36 3mleA1 ALA 135 HB3 -0.90 0.02 0.02 -0.04 1.41 0.51 3mleA1 LEU 136 H -0.14 0.41 -0.33 -0.55 8.37 7.76 3mleA1 LEU 136 HA -0.05 0.15 0.55 -0.75 4.35 4.25 3mleA1 LEU 136 HB2 -0.03 0.07 0.17 -0.04 1.64 1.80 3mleA1 LEU 136 HB3 -0.00 -0.01 0.01 -0.04 1.64 1.59 3mleA1 LEU 136 HG -0.12 0.06 -0.06 -0.04 1.64 1.48 3mleA1 LEU 136 HD13 -0.02 -0.04 -0.08 -0.04 0.93 0.74 3mleA1 LEU 136 HD23 0.00 0.01 -0.11 -0.04 0.89 0.75 3mleA1 LYS 137 H 0.00 0.53 0.01 -0.55 8.42 8.41 3mleA1 LYS 137 HA 0.03 0.02 0.40 -0.75 4.32 4.02 3mleA1 LYS 137 HB2 0.08 -0.05 0.09 -0.04 1.87 1.95 3mleA1 LYS 137 HB3 0.16 0.07 0.15 -0.04 1.79 2.13 3mleA1 LYS 137 HG2 0.09 0.06 -0.23 -0.04 1.46 1.34 3mleA1 LYS 137 HG3 0.05 -0.00 0.03 -0.04 1.46 1.50 3mleA1 LYS 137 HD2 0.15 -0.06 -0.14 -0.04 1.69 1.59 3mleA1 LYS 137 HD3 0.09 -0.01 -0.21 -0.04 1.68 1.51 3mleA1 LYS 137 HE2 0.04 0.05 -0.05 -0.04 2.99 2.98 3mleA1 LYS 137 HE3 0.05 0.04 -0.06 -0.04 2.99 2.98 3mleA1 LEU 138 H -0.05 0.48 -0.23 -0.55 8.37 8.02 3mleA1 LEU 138 HA 0.03 0.02 0.47 -0.75 4.35 4.12 3mleA1 LEU 138 HB2 -0.11 0.07 0.05 -0.04 1.64 1.61 3mleA1 LEU 138 HB3 0.00 0.01 0.03 -0.04 1.64 1.65 3mleA1 LEU 138 HG -0.27 0.04 -0.04 -0.04 1.64 1.33 3mleA1 LEU 138 HD13 -0.34 -0.03 -0.12 -0.04 0.93 0.40 3mleA1 LEU 138 HD23 0.10 -0.01 -0.03 -0.04 0.89 0.91 3mleA1 LYS 139 H -0.01 0.41 -0.78 -0.55 8.42 7.49 3mleA1 LYS 139 HA 0.01 0.05 0.36 -0.75 4.32 3.98 3mleA1 LYS 139 HB2 0.02 0.04 -0.22 -0.04 1.87 1.67 3mleA1 LYS 139 HB3 0.03 -0.03 0.27 -0.04 1.79 2.01 3mleA1 ALA 140 H -0.01 0.16 -0.32 -0.55 8.40 7.68 3mleA1 ALA 140 HA 0.04 0.18 0.61 -0.75 4.34 4.42 3mleA1 ALA 140 HB3 0.07 -0.04 -0.05 -0.04 1.41 1.35 3mleA1 LYS 141 H 0.04 0.61 0.43 -0.55 8.42 8.94 3mleA1 LYS 141 HA 0.06 0.17 0.89 -0.75 4.32 4.68 3mleA1 LYS 141 HB2 -0.09 0.06 0.19 -0.04 1.87 1.99 3mleA1 LYS 141 HB3 -0.16 -0.07 -0.02 -0.04 1.79 1.49 3mleA1 LYS 141 HG2 -0.10 -0.08 0.09 -0.04 1.46 1.32 3mleA1 LYS 141 HG3 -0.08 0.07 0.10 -0.04 1.46 1.51 3mleA1 LYS 141 HD2 -0.41 0.13 0.04 -0.04 1.69 1.41 3mleA1 LYS 141 HD3 -1.02 -0.12 -0.07 -0.04 1.68 0.43 3mleA1 LYS 141 HE2 -0.24 -0.17 -0.02 -0.04 2.99 2.52 3mleA1 LYS 141 HE3 -0.11 -0.00 0.01 -0.04 2.99 2.84 3mleA1 MET 142 H 0.27 0.61 0.32 -0.55 8.47 9.12 3mleA1 MET 142 HA 0.23 0.19 0.86 -0.75 4.52 5.05 3mleA1 MET 142 HB2 0.09 0.04 -0.12 -0.04 2.15 2.13 3mleA1 MET 142 HB3 0.25 0.06 0.13 -0.04 2.03 2.43 3mleA1 MET 142 HG2 0.06 -0.03 -0.18 -0.04 2.63 2.43 3mleA1 MET 142 HG3 0.17 -0.09 -0.49 -0.04 2.56 2.11 3mleA1 MET 142 HE3 -0.20 0.01 -0.16 -0.04 2.10 1.70 3mleA1 LEU 143 H 0.23 0.94 0.39 -0.55 8.37 9.38 3mleA1 LEU 143 HA 0.15 0.22 0.99 -0.75 4.35 4.96 3mleA1 LEU 143 HB2 0.23 0.07 -0.04 -0.04 1.64 1.85 3mleA1 LEU 143 HB3 0.15 0.00 0.14 -0.04 1.64 1.90 3mleA1 LEU 143 HG 0.09 -0.11 -0.33 -0.04 1.64 1.25 3mleA1 LEU 143 HD13 0.08 0.03 -0.13 -0.04 0.93 0.87 3mleA1 LEU 143 HD23 0.21 -0.01 -0.15 -0.04 0.89 0.90 3mleA1 LEU 144 H 0.11 0.77 0.25 -0.55 8.37 8.95 3mleA1 LEU 144 HA 0.08 0.13 0.79 -0.75 4.35 4.60 3mleA1 LEU 144 HB2 0.08 0.04 -0.13 -0.04 1.64 1.59 3mleA1 LEU 144 HB3 0.08 -0.01 0.06 -0.04 1.64 1.72 3mleA1 LEU 144 HG 0.04 -0.05 -0.38 -0.04 1.64 1.22 3mleA1 LEU 144 HD13 0.02 0.01 -0.19 -0.04 0.93 0.73 3mleA1 LEU 144 HD23 0.02 -0.02 -0.40 -0.04 0.89 0.45 3mleA1 ILE 145 H 0.02 0.83 0.47 -0.55 8.25 9.02 3mleA1 ILE 145 HA -0.02 0.28 0.70 -0.75 4.18 4.38 3mleA1 ILE 145 HB -0.04 -0.14 0.02 -0.04 1.89 1.69 3mleA1 ILE 145 HG12 -0.04 0.17 -0.04 -0.04 1.49 1.54 3mleA1 ILE 145 HG13 -0.15 -0.07 -0.15 -0.04 1.21 0.79 3mleA1 ILE 145 HG23 -0.12 -0.02 -0.26 -0.04 0.93 0.49 3mleA1 ILE 145 HD13 -0.19 0.01 -0.19 -0.04 0.88 0.47 3mleA1 SER 146 H -0.04 0.66 0.45 -0.55 8.46 8.97 3mleA1 SER 146 HA -0.05 -0.01 1.09 -0.75 4.49 4.77 3mleA1 SER 146 HB2 -0.08 0.03 -0.06 -0.04 3.95 3.80 3mleA1 SER 146 HB3 -0.09 -0.01 0.00 -0.04 3.93 3.79 3mleA1 HIS 147 H -0.12 0.05 0.18 -0.55 8.41 7.98 3mleA1 HIS 147 HA -0.03 0.26 0.69 -0.75 4.63 4.79 3mleA1 HIS 147 HB2 -0.01 -0.04 0.19 -0.04 3.26 3.36 3mleA1 HIS 147 HB3 -0.01 0.06 0.16 -0.04 3.20 3.35 3mleA1 HIS 147 HD2 -0.00 -0.02 -0.01 -0.04 6.97 6.89 3mleA1 HIS 147 HE1 0.01 0.07 -0.46 -0.04 7.75 7.33 3mleA1 ASP 148 H 0.12 0.16 0.17 -0.55 8.40 8.31 3mleA1 ASP 148 HA -0.02 0.20 0.71 -0.75 4.63 4.78 3mleA1 ASP 148 HB2 -0.22 -0.03 0.15 -0.04 2.71 2.56 3mleA1 ASP 148 HB3 -0.16 0.15 -0.20 -0.04 2.70 2.45 3mleA1 ASN 149 H 0.63 0.08 -0.21 -0.55 8.53 8.49 3mleA1 ASN 149 HA 0.14 0.16 0.63 -0.75 4.76 4.94 3mleA1 ASN 149 HB2 0.04 0.08 -0.09 -0.04 2.88 2.86 3mleA1 ASN 149 HB3 0.05 0.02 0.10 -0.04 2.79 2.92 3mleA1 ASN 149 HD21 -0.03 0.04 0.02 -0.04 7.03 7.02 3mleA1 ASN 149 HD22 -0.25 0.05 -0.01 -0.04 7.74 7.49 3mleA1 LEU 150 H 0.08 0.15 0.13 -0.55 8.37 8.17 3mleA1 LEU 150 HA 0.06 0.00 0.49 -0.75 4.35 4.14 3mleA1 LEU 150 HB2 0.03 0.02 0.15 -0.04 1.64 1.80 3mleA1 LEU 150 HB3 0.03 0.02 0.12 -0.04 1.64 1.77 3mleA1 LEU 150 HG 0.02 0.01 -0.17 -0.04 1.64 1.45 3mleA1 LEU 150 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 3mleA1 LEU 150 HD23 0.01 0.02 -0.00 -0.04 0.89 0.87 3mleA1 GLY 151 H 0.05 0.09 0.22 -0.55 8.43 8.24 3mleA1 GLY 151 HA2 0.04 0.02 0.36 -0.51 4.01 3.91 3mleA1 GLY 151 HA3 0.09 0.26 0.79 -0.51 4.01 4.64 3mleA1 LEU 152 H 0.11 0.45 0.06 -0.55 8.37 8.45 3mleA1 LEU 152 HA -0.24 0.04 0.30 -0.75 4.35 3.69 3mleA1 LEU 152 HB2 -0.27 0.07 0.02 -0.04 1.64 1.42 3mleA1 LEU 152 HB3 -0.18 0.07 -0.05 -0.04 1.64 1.45 3mleA1 LEU 152 HG 0.04 -0.18 0.01 -0.04 1.64 1.47 3mleA1 LEU 152 HD13 0.02 0.02 -0.34 -0.04 0.93 0.59 3mleA1 LEU 152 HD23 0.20 0.03 -0.21 -0.04 0.89 0.87 3mleA1 ILE 153 H -0.01 0.05 -0.14 -0.55 8.25 7.61 3mleA1 ILE 153 HA -0.03 0.12 0.32 -0.75 4.18 3.83 3mleA1 ILE 153 HB -0.08 -0.07 0.08 -0.04 1.89 1.78 3mleA1 ILE 153 HG12 0.06 0.06 0.02 -0.04 1.49 1.59 3mleA1 ILE 153 HG13 -0.01 -0.14 0.08 -0.04 1.21 1.11 3mleA1 ILE 153 HG23 -0.16 0.04 -0.14 -0.04 0.93 0.62 3mleA1 ILE 153 HD13 -0.09 0.04 0.07 -0.04 0.88 0.86 3mleA1 ASN 154 H -0.03 0.07 -0.20 -0.55 8.53 7.82 3mleA1 ASN 154 HA -0.05 0.08 0.29 -0.75 4.76 4.34 3mleA1 ASN 154 HB2 -0.03 -0.03 0.10 -0.04 2.88 2.88 3mleA1 ASN 154 HB3 -0.00 0.10 0.08 -0.04 2.79 2.93 3mleA1 ASN 154 HD21 -0.01 0.03 -0.04 -0.04 7.03 6.96 3mleA1 ASN 154 HD22 -0.00 0.00 -0.06 -0.04 7.74 7.64 3mleA1 ASP 155 H 0.00 0.34 -0.22 -0.55 8.40 7.97 3mleA1 ASP 155 HA 0.01 0.05 0.41 -0.75 4.63 4.35 3mleA1 ASP 155 HB2 -0.03 0.03 0.15 -0.04 2.71 2.82 3mleA1 ASP 155 HB3 0.02 -0.06 0.02 -0.04 2.70 2.64 3mleA1 CYS 156 H -0.06 0.81 -0.01 -0.55 8.50 8.69 3mleA1 CYS 156 HA -0.04 -0.02 0.44 -0.75 4.58 4.20 3mleA1 CYS 156 HB2 -0.10 0.11 0.19 -0.04 2.97 3.12 3mleA1 CYS 156 HB3 -0.13 0.00 -0.03 -0.04 2.97 2.77 3mleA1 LEU 157 H -0.06 0.65 -0.11 -0.55 8.37 8.30 3mleA1 LEU 157 HA -0.02 0.04 0.28 -0.75 4.35 3.90 3mleA1 LEU 157 HB2 -0.02 0.04 0.09 -0.04 1.64 1.72 3mleA1 LEU 157 HB3 0.05 -0.00 0.00 -0.04 1.64 1.65 3mleA1 LEU 157 HG -0.08 0.10 0.03 -0.04 1.64 1.65 3mleA1 LEU 157 HD13 0.12 -0.01 -0.05 -0.04 0.93 0.96 3mleA1 LEU 157 HD23 -0.38 -0.01 -0.06 -0.04 0.89 0.39 3mleA1 LEU 158 H 0.00 0.62 -0.07 -0.55 8.37 8.38 3mleA1 LEU 158 HA 0.04 0.04 0.47 -0.75 4.35 4.14 3mleA1 LEU 158 HB2 0.01 0.08 0.21 -0.04 1.64 1.90 3mleA1 LEU 158 HB3 0.03 -0.05 -0.00 -0.04 1.64 1.57 3mleA1 LEU 158 HG -0.02 0.09 0.08 -0.04 1.64 1.75 3mleA1 LEU 158 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.81 3mleA1 LEU 158 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.84 3mleA1 ASN 159 H 0.02 0.47 -0.22 -0.55 8.53 8.25 3mleA1 ASN 159 HA 0.01 -0.02 0.43 -0.75 4.76 4.42 3mleA1 ASN 159 HB2 0.00 0.19 0.16 -0.04 2.88 3.20 3mleA1 ASN 159 HB3 -0.02 -0.05 -0.04 -0.04 2.79 2.64 3mleA1 ASN 159 HD21 0.02 -0.05 0.13 -0.04 7.03 7.08 3mleA1 ASN 159 HD22 0.01 0.80 0.22 -0.04 7.74 8.72 3mleA1 ASP 160 H 0.04 0.63 -0.05 -0.55 8.40 8.48 3mleA1 ASP 160 HA 0.02 -0.00 0.37 -0.75 4.63 4.27 3mleA1 ASP 160 HB2 0.10 0.01 0.05 -0.04 2.71 2.83 3mleA1 ASP 160 HB3 0.16 0.09 0.11 -0.04 2.70 3.02 3mleA1 PHE 161 H 0.21 0.55 -0.31 -0.55 8.34 8.25 3mleA1 PHE 161 HA 0.05 0.02 0.26 -0.75 4.62 4.20 3mleA1 PHE 161 HB2 0.04 0.02 0.12 -0.04 3.15 3.29 3mleA1 PHE 161 HB3 0.02 0.12 0.15 -0.04 3.06 3.31 3mleA1 PHE 161 HD2 0.04 -0.00 -0.10 -0.04 7.28 7.18 3mleA1 PHE 161 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.32 3mleA1 PHE 161 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.27 3mleA1 LEU 162 H 0.12 0.36 -0.19 -0.55 8.37 8.12 3mleA1 LEU 162 HA 0.03 0.05 0.42 -0.75 4.35 4.10 3mleA1 LEU 162 HB2 0.10 -0.01 0.09 -0.04 1.64 1.77 3mleA1 LEU 162 HB3 -0.00 0.04 0.14 -0.04 1.64 1.77 3mleA1 LEU 162 HG -0.09 0.04 -0.26 -0.04 1.64 1.28 3mleA1 LEU 162 HD13 0.10 0.00 -0.00 -0.04 0.93 0.99 3mleA1 LEU 162 HD23 -0.02 -0.04 -0.06 -0.04 0.89 0.72 3mleA1 LEU 163 H -0.15 0.63 -0.10 -0.55 8.37 8.20 3mleA1 LEU 163 HA -0.21 -0.02 0.34 -0.75 4.35 3.70 3mleA1 LEU 163 HB2 -0.83 0.07 0.11 -0.04 1.64 0.96 3mleA1 LEU 163 HB3 -1.31 0.04 -0.08 -0.04 1.64 0.25 3mleA1 LEU 163 HG -0.23 -0.01 -0.01 -0.04 1.64 1.34 3mleA1 LEU 163 HD13 -0.26 -0.03 -0.20 -0.04 0.93 0.41 3mleA1 LEU 163 HD23 -0.18 -0.02 -0.12 -0.04 0.89 0.53 3mleA1 LYS 164 H -0.17 0.64 -0.01 -0.55 8.42 8.33 3mleA1 LYS 164 HA 0.14 0.08 0.39 -0.75 4.32 4.18 3mleA1 LYS 164 HB2 0.12 -0.05 0.12 -0.04 1.87 2.01 3mleA1 LYS 164 HB3 0.15 0.02 0.12 -0.04 1.79 2.04 3mleA1 LYS 164 HG2 -0.17 0.18 -0.00 -0.04 1.46 1.43 3mleA1 LYS 164 HG3 -0.10 -0.02 -0.27 -0.04 1.46 1.03 3mleA1 LYS 164 HD2 0.08 -0.04 -0.03 -0.04 1.69 1.66 3mleA1 LYS 164 HD3 0.13 -0.04 -0.12 -0.04 1.68 1.60 3mleA1 LYS 164 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 3mleA1 LYS 164 HE3 -0.03 0.00 -0.05 -0.04 2.99 2.87 3mleA1 SER 165 H -0.12 0.21 -0.77 -0.55 8.46 7.23 3mleA1 SER 165 HA -0.17 0.05 0.68 -0.75 4.49 4.30 3mleA1 SER 165 HB2 -0.10 0.20 0.12 -0.04 3.95 4.14 3mleA1 SER 165 HB3 -0.26 -0.13 0.17 -0.04 3.93 3.66 3mleA1 HIS 166 H 0.06 0.67 -0.24 -0.55 8.41 8.35 3mleA1 HIS 166 HA -0.03 0.10 0.86 -0.75 4.63 4.79 3mleA1 HIS 166 HB2 -0.07 0.10 0.04 -0.04 3.26 3.29 3mleA1 HIS 166 HB3 -0.03 -0.07 -0.03 -0.04 3.20 3.02 3mleA1 HIS 166 HD2 -0.03 -0.04 -0.02 -0.04 6.97 6.84 3mleA1 HIS 166 HE1 -0.04 -0.09 -0.05 -0.04 7.75 7.53 3mleA1 GLN 167 H 0.08 0.10 0.07 -0.55 8.47 8.17 3mleA1 GLN 167 HA 0.06 0.15 0.55 -0.75 4.36 4.37 3mleA1 GLN 167 HB2 0.02 -0.01 0.07 -0.04 2.15 2.19 3mleA1 GLN 167 HB3 0.03 -0.04 0.21 -0.04 2.02 2.18 3mleA1 GLN 167 HG2 0.03 -0.00 0.08 -0.04 2.40 2.47 3mleA1 GLN 167 HG3 0.04 0.06 -0.12 -0.04 2.39 2.33 3mleA1 GLN 167 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 3mleA1 GLN 167 HE22 0.02 0.03 -0.02 -0.04 7.69 7.69 3mleA1 LEU 168 H 0.11 0.58 0.14 -0.55 8.37 8.66 3mleA1 LEU 168 HA 0.07 0.11 0.46 -0.75 4.35 4.25 3mleA1 LEU 168 HB2 0.06 0.16 0.08 -0.04 1.64 1.90 3mleA1 LEU 168 HB3 0.04 -0.02 -0.29 -0.04 1.64 1.33 3mleA1 LEU 168 HG 0.17 0.01 -0.58 -0.04 1.64 1.21 3mleA1 LEU 168 HD13 -0.02 -0.02 -0.18 -0.04 0.93 0.68 3mleA1 LEU 168 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.69 3mleA1 ASP 169 H 0.10 0.22 0.15 -0.55 8.40 8.33 3mleA1 ASP 169 HA 0.16 0.11 0.72 -0.75 4.63 4.87 3mleA1 ASP 169 HB2 0.06 0.01 0.14 -0.04 2.71 2.88 3mleA1 ASP 169 HB3 0.20 0.02 0.06 -0.04 2.70 2.94 3mleA1 TYR 170 H -0.02 0.27 0.25 -0.55 8.29 8.25 3mleA1 TYR 170 HA 0.28 0.29 0.93 -0.75 4.56 5.31 3mleA1 TYR 170 HB2 0.07 -0.08 -0.02 -0.04 3.06 2.99 3mleA1 TYR 170 HB3 0.09 0.04 -0.31 -0.04 2.98 2.75 3mleA1 TYR 170 HD2 0.05 0.09 -0.24 -0.04 7.15 7.00 3mleA1 TYR 170 HE2 0.05 0.01 -0.08 -0.04 6.85 6.79 3mleA1 LYS 171 H 0.10 0.62 0.36 -0.55 8.42 8.95 3mleA1 LYS 171 HA -0.24 0.20 0.60 -0.75 4.32 4.14 3mleA1 LYS 171 HB2 -0.65 0.00 0.03 -0.04 1.87 1.21 3mleA1 LYS 171 HB3 -0.29 -0.06 -0.08 -0.04 1.79 1.31 3mleA1 LYS 171 HG2 -0.50 0.25 0.16 -0.04 1.46 1.32 3mleA1 LYS 171 HG3 -1.62 -0.00 -0.19 -0.04 1.46 -0.39 3mleA1 LYS 171 HD2 -0.35 -0.12 -0.09 -0.04 1.69 1.09 3mleA1 LYS 171 HD3 -0.26 0.12 -0.01 -0.04 1.68 1.49 3mleA1 LYS 171 HE2 -0.57 0.03 -0.07 -0.04 2.99 2.34 3mleA1 LYS 171 HE3 -0.25 -0.07 -0.11 -0.04 2.99 2.52 3mleA1 ILE 172 H 0.00 0.34 0.12 -0.55 8.25 8.16 3mleA1 ILE 172 HA 0.07 0.25 1.03 -0.75 4.18 4.77 3mleA1 ILE 172 HB 0.07 0.01 0.14 -0.04 1.89 2.06 3mleA1 ILE 172 HG12 0.12 -0.02 -0.12 -0.04 1.49 1.43 3mleA1 ILE 172 HG13 0.31 -0.00 -0.25 -0.04 1.21 1.22 3mleA1 ILE 172 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 3mleA1 ILE 172 HD13 0.12 0.01 -0.07 -0.04 0.88 0.90 3mleA1 ALA 173 H 0.03 0.65 0.24 -0.55 8.40 8.77 3mleA1 ALA 173 HA 0.03 0.30 0.94 -0.75 4.34 4.85 3mleA1 ALA 173 HB3 0.15 -0.02 -0.15 -0.04 1.41 1.35 3mleA1 ILE 174 H 0.01 0.68 0.36 -0.55 8.25 8.75 3mleA1 ILE 174 HA -0.06 0.13 0.80 -0.75 4.18 4.30 3mleA1 ILE 174 HB -0.08 -0.02 0.18 -0.04 1.89 1.93 3mleA1 ILE 174 HG12 -0.04 0.06 -0.08 -0.04 1.49 1.39 3mleA1 ILE 174 HG13 -0.02 -0.01 -0.13 -0.04 1.21 1.01 3mleA1 ILE 174 HG23 -0.27 -0.00 -0.37 -0.04 0.93 0.25 3mleA1 ILE 174 HD13 0.13 0.01 -0.13 -0.04 0.88 0.86 3mleA1 ASN 175 H -0.07 0.82 0.30 -0.55 8.53 9.03 3mleA1 ASN 175 HA -0.03 -0.01 0.63 -0.75 4.76 4.60 3mleA1 ASN 175 HB2 -0.15 -0.04 0.08 -0.04 2.88 2.73 3mleA1 ASN 175 HB3 -0.06 0.19 0.28 -0.04 2.79 3.15 3mleA1 ASN 175 HD21 -0.04 -0.09 -0.03 -0.04 7.03 6.83 3mleA1 ASN 175 HD22 -0.05 0.50 0.22 -0.04 7.74 8.37 3mleA1 LEU 176 H -0.06 0.18 0.12 -0.55 8.37 8.06 3mleA1 LEU 176 HA -0.20 0.03 0.56 -0.75 4.35 3.98 3mleA1 LEU 176 HB2 -0.46 -0.02 -0.04 -0.04 1.64 1.09 3mleA1 LEU 176 HB3 -0.16 -0.05 0.11 -0.04 1.64 1.50 3mleA1 LEU 176 HG -0.12 0.21 -0.23 -0.04 1.64 1.46 3mleA1 LEU 176 HD13 -0.57 -0.03 0.06 -0.04 0.93 0.35 3mleA1 LEU 176 HD23 -0.31 -0.00 -0.03 -0.04 0.89 0.51 3mleA1 LYS 177 H -0.06 0.10 0.22 -0.55 8.42 8.13 3mleA1 LYS 177 HA -0.01 0.10 0.47 -0.75 4.32 4.12 3mleA1 LYS 177 HB2 -0.00 -0.02 0.13 -0.04 1.87 1.94 3mleA1 LYS 177 HB3 0.01 -0.09 0.04 -0.04 1.79 1.70 3mleA1 LYS 177 HG2 0.00 0.02 0.04 -0.04 1.46 1.48 3mleA1 LYS 177 HG3 0.00 0.04 0.05 -0.04 1.46 1.50 3mleA1 LYS 177 HD2 -0.02 0.02 -0.13 -0.04 1.69 1.52 3mleA1 LYS 177 HD3 -0.02 -0.03 0.15 -0.04 1.68 1.74 3mleA1 LYS 177 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 3mleA1 LYS 177 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 3mleA1 GLY 178 H 0.01 0.15 0.19 -0.55 8.43 8.23 3mleA1 GLY 178 HA2 0.03 0.16 0.36 -0.51 4.01 4.05 3mleA1 GLY 178 HA3 0.02 0.08 0.33 -0.51 4.01 3.93 3mleA1 ASN 179 H 0.02 0.01 -0.14 -0.55 8.53 7.89 3mleA1 ASN 179 HA 0.03 0.23 0.58 -0.75 4.76 4.85 3mleA1 ASN 179 HB2 0.02 0.05 0.15 -0.04 2.88 3.06 3mleA1 ASN 179 HB3 0.02 0.03 0.06 -0.04 2.79 2.85 3mleA1 ASN 179 HD21 0.02 0.00 -0.01 -0.04 7.03 6.99 3mleA1 ASN 179 HD22 0.02 0.06 0.01 -0.04 7.74 7.79 3mleA1 ASN 180 H 0.05 0.36 -0.71 -0.55 8.53 7.69 3mleA1 ASN 180 HA 0.07 0.06 0.59 -0.75 4.76 4.73 3mleA1 ASN 180 HB2 0.04 -0.07 0.04 -0.04 2.88 2.85 3mleA1 ASN 180 HB3 0.04 0.19 0.17 -0.04 2.79 3.15 3mleA1 ASN 180 HD21 0.14 0.21 0.09 -0.04 7.03 7.44 3mleA1 ASN 180 HD22 0.01 -0.06 0.09 -0.04 7.74 7.73 3mleA1 THR 181 H 0.08 0.36 0.19 -0.55 8.28 8.37 3mleA1 THR 181 HA 0.16 0.17 0.48 -0.75 4.39 4.45 3mleA1 THR 181 HB 0.05 0.03 0.05 -0.04 4.32 4.41 3mleA1 THR 181 HG23 0.04 0.06 0.01 -0.04 1.22 1.28 3mleA1 ALA 182 H 0.10 0.09 -0.02 -0.55 8.40 8.03 3mleA1 ALA 182 HA 0.07 0.13 0.32 -0.75 4.34 4.11 3mleA1 ALA 182 HB3 0.06 0.02 0.08 -0.04 1.41 1.54 3mleA1 PHE 183 H 0.24 0.16 -0.34 -0.55 8.34 7.85 3mleA1 PHE 183 HA -0.01 -0.03 0.35 -0.75 4.62 4.18 3mleA1 PHE 183 HB2 -0.03 0.08 0.13 -0.04 3.15 3.29 3mleA1 PHE 183 HB3 -0.08 0.21 0.06 -0.04 3.06 3.21 3mleA1 PHE 183 HD2 -0.49 0.09 -0.09 -0.04 7.28 6.75 3mleA1 PHE 183 HE2 -0.19 0.04 -0.09 -0.04 7.38 7.10 3mleA1 PHE 183 HZ -0.09 0.06 -0.09 -0.04 7.32 7.16 3mleA1 HIS 184 H 0.28 0.36 -0.26 -0.55 8.41 8.24 3mleA1 HIS 184 HA -0.20 0.00 0.42 -0.75 4.63 4.10 3mleA1 HIS 184 HB2 0.05 0.14 0.11 -0.04 3.26 3.51 3mleA1 HIS 184 HB3 0.02 0.03 0.06 -0.04 3.20 3.27 3mleA1 HIS 184 HD2 0.18 0.15 0.12 -0.04 6.97 7.38 3mleA1 HIS 184 HE1 0.12 0.00 -0.00 -0.04 7.75 7.83 3mleA1 SER 185 H 0.03 0.27 -0.16 -0.55 8.46 8.05 3mleA1 SER 185 HA -0.02 0.21 0.90 -0.75 4.49 4.83 3mleA1 SER 185 HB2 0.00 0.02 0.10 -0.04 3.95 4.03 3mleA1 SER 185 HB3 0.03 -0.01 0.02 -0.04 3.93 3.93 3mleA1 ILE 186 H -0.08 0.28 0.02 -0.55 8.25 7.93 3mleA1 ILE 186 HA -0.03 0.19 0.65 -0.75 4.18 4.23 3mleA1 ILE 186 HB -0.02 -0.03 0.02 -0.04 1.89 1.82 3mleA1 ILE 186 HG12 0.00 0.04 -0.01 -0.04 1.49 1.48 3mleA1 ILE 186 HG13 0.02 -0.09 -0.01 -0.04 1.21 1.08 3mleA1 ILE 186 HG23 -0.00 -0.03 -0.14 -0.04 0.93 0.72 3mleA1 ILE 186 HD13 0.00 0.02 -0.00 -0.04 0.88 0.86 3mleA1 SER 187 H -0.29 0.33 0.15 -0.55 8.46 8.11 3mleA1 SER 187 HA -0.08 0.17 0.90 -0.75 4.49 4.73 3mleA1 SER 187 HB2 -0.36 0.10 0.06 -0.04 3.95 3.71 3mleA1 SER 187 HB3 -0.04 -0.06 -0.03 -0.04 3.93 3.76 3mleA1 LEU 188 H -0.74 0.50 0.16 -0.55 8.37 7.74 3mleA1 LEU 188 HA -0.33 -0.04 0.26 -0.75 4.35 3.49 3mleA1 LEU 188 HB2 -0.96 -0.06 0.08 -0.04 1.64 0.66 3mleA1 LEU 188 HB3 -0.28 0.35 0.17 -0.04 1.64 1.84 3mleA1 LEU 188 HG -0.05 0.00 -0.14 -0.04 1.64 1.42 3mleA1 LEU 188 HD13 0.11 -0.03 0.01 -0.04 0.93 0.98 3mleA1 LEU 188 HD23 0.11 0.02 0.03 -0.04 0.89 1.00 3mleA1 PRO 189 HA -0.03 0.07 0.42 -0.51 4.44 4.40 3mleA1 PRO 189 HB2 0.01 0.01 -0.03 -0.04 2.28 2.23 3mleA1 PRO 189 HB3 0.00 0.04 0.04 -0.04 2.02 2.07 3mleA1 PRO 189 HG2 -0.03 0.19 -0.07 -0.04 2.03 2.08 3mleA1 PRO 189 HG3 -0.03 0.07 0.05 -0.04 2.03 2.08 3mleA1 PRO 189 HD2 -0.13 -0.04 -0.65 -0.04 3.68 2.82 3mleA1 PRO 189 HD3 -0.14 0.37 -0.05 -0.04 3.65 3.79 3mleA1 TYR 190 H 0.08 0.29 -0.21 -0.55 8.29 7.89 3mleA1 TYR 190 HA 0.01 0.07 0.38 -0.75 4.56 4.28 3mleA1 TYR 190 HB2 -0.02 0.02 0.09 -0.04 3.06 3.11 3mleA1 TYR 190 HB3 -0.03 0.02 0.07 -0.04 2.98 2.99 3mleA1 TYR 190 HD2 -0.01 -0.00 -0.09 -0.04 7.15 7.01 3mleA1 TYR 190 HE2 0.03 0.03 -0.03 -0.04 6.85 6.84 3mleA1 ILE 191 H 0.01 0.33 -0.19 -0.55 8.25 7.85 3mleA1 ILE 191 HA -0.01 0.01 0.46 -0.75 4.18 3.88 3mleA1 ILE 191 HB 0.01 0.10 0.11 -0.04 1.89 2.07 3mleA1 ILE 191 HG12 0.03 0.06 -0.09 -0.04 1.49 1.45 3mleA1 ILE 191 HG13 0.10 -0.05 -0.12 -0.04 1.21 1.10 3mleA1 ILE 191 HG23 0.06 -0.01 -0.10 -0.04 0.93 0.85 3mleA1 ILE 191 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.74 3mleA1 GLU 192 H -0.03 0.63 -0.05 -0.55 8.60 8.61 3mleA1 GLU 192 HA 0.00 0.02 0.36 -0.75 4.29 3.91 3mleA1 GLU 192 HB2 -0.02 0.12 0.20 -0.04 2.09 2.35 3mleA1 GLU 192 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.95 3mleA1 GLU 192 HG2 0.01 -0.02 0.03 -0.04 2.34 2.32 3mleA1 GLU 192 HG3 -0.00 0.06 0.06 -0.04 2.34 2.42 3mleA1 LEU 193 H -0.10 0.53 -0.13 -0.55 8.37 8.12 3mleA1 LEU 193 HA -0.08 0.02 0.36 -0.75 4.35 3.90 3mleA1 LEU 193 HB2 -0.07 0.04 0.12 -0.04 1.64 1.69 3mleA1 LEU 193 HB3 -0.33 0.04 0.16 -0.04 1.64 1.47 3mleA1 LEU 193 HG -0.05 -0.01 0.02 -0.04 1.64 1.56 3mleA1 LEU 193 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.89 3mleA1 LEU 193 HD23 -0.05 -0.01 -0.20 -0.04 0.89 0.59 3mleA1 PHE 194 H -0.34 0.77 0.01 -0.55 8.34 8.23 3mleA1 PHE 194 HA -0.23 -0.01 0.44 -0.75 4.62 4.07 3mleA1 PHE 194 HB2 -0.53 -0.04 0.12 -0.04 3.15 2.66 3mleA1 PHE 194 HB3 -0.21 0.11 0.20 -0.04 3.06 3.13 3mleA1 PHE 194 HD2 0.02 -0.00 -0.10 -0.04 7.28 7.15 3mleA1 PHE 194 HE2 0.06 0.05 -0.08 -0.04 7.38 7.37 3mleA1 PHE 194 HZ 0.09 0.02 -0.06 -0.04 7.32 7.32 3mleA1 ASN 195 H 0.04 0.64 -0.27 -0.55 8.53 8.40 3mleA1 ASN 195 HA -0.08 -0.05 0.46 -0.75 4.76 4.34 3mleA1 ASN 195 HB2 0.01 0.18 0.19 -0.04 2.88 3.21 3mleA1 ASN 195 HB3 -0.00 -0.03 0.06 -0.04 2.79 2.77 3mleA1 ASN 195 HD21 0.07 0.33 0.09 -0.04 7.03 7.48 3mleA1 ASN 195 HD22 0.04 -0.06 -0.03 -0.04 7.74 7.65 3mleA1 THR 196 H -0.08 0.41 -0.14 -0.55 8.28 7.92 3mleA1 THR 196 HA -0.06 0.03 0.44 -0.75 4.39 4.04 3mleA1 THR 196 HB -0.05 -0.07 0.11 -0.04 4.32 4.27 3mleA1 THR 196 HG23 -0.04 0.05 0.06 -0.04 1.22 1.24 3mleA1 ARG 197 H -0.21 0.30 -0.53 -0.55 8.46 7.47 3mleA1 ARG 197 HA -0.11 0.15 0.77 -0.75 4.34 4.40 3mleA1 SER 198 H -0.27 0.32 -0.12 -0.55 8.46 7.85 3mleA1 SER 198 HA -0.21 0.14 0.97 -0.75 4.49 4.63 3mleA1 SER 198 HB2 -1.03 0.05 -0.06 -0.04 3.95 2.87 3mleA1 SER 198 HB3 -0.53 0.01 -0.02 -0.04 3.93 3.35 3mleA1 ASN 199 H -0.08 0.16 0.12 -0.55 8.53 8.18 3mleA1 ASN 199 HA -0.06 0.20 0.73 -0.75 4.76 4.87 3mleA1 ASN 199 HB2 -0.03 0.01 0.18 -0.04 2.88 3.00 3mleA1 ASN 199 HB3 -0.04 0.01 0.08 -0.04 2.79 2.80 3mleA1 ASN 199 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 3mleA1 ASN 199 HD22 -0.02 0.00 0.02 -0.04 7.74 7.70 3mleA1 ASN 200 H -0.06 -0.03 -0.41 -0.55 8.53 7.48 3mleA1 ASN 200 HA -0.10 0.24 0.79 -0.75 4.76 4.94 3mleA1 ASN 200 HB2 -0.09 -0.03 -0.08 -0.04 2.88 2.64 3mleA1 ASN 200 HB3 -0.00 -0.09 0.15 -0.04 2.79 2.81 3mleA1 ASN 200 HD21 -0.48 0.12 0.15 -0.04 7.03 6.79 3mleA1 ASN 200 HD22 -0.22 -0.01 0.04 -0.04 7.74 7.50 3mleA1 PRO 201 HA 0.12 -0.03 0.22 -0.51 4.44 4.24 3mleA1 PRO 201 HB2 0.01 -0.01 -0.16 -0.04 2.28 2.08 3mleA1 PRO 201 HB3 0.00 0.07 0.09 -0.04 2.02 2.15 3mleA1 PRO 201 HG2 -0.04 -0.03 -0.01 -0.04 2.03 1.91 3mleA1 PRO 201 HG3 -0.03 0.08 0.01 -0.04 2.03 2.04 3mleA1 PRO 201 HD2 -0.06 0.18 -0.08 -0.04 3.68 3.69 3mleA1 PRO 201 HD3 -0.05 0.26 -0.23 -0.04 3.65 3.59 3mleA1 ILE 202 H 0.20 0.09 0.14 -0.55 8.25 8.13 3mleA1 ILE 202 HA 0.04 0.22 0.86 -0.75 4.18 4.54 3mleA1 ILE 202 HB 0.06 -0.05 0.13 -0.04 1.89 1.99 3mleA1 ILE 202 HG12 0.01 -0.01 0.01 -0.04 1.49 1.46 3mleA1 ILE 202 HG13 0.14 0.09 -0.00 -0.04 1.21 1.40 3mleA1 ILE 202 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.74 3mleA1 ILE 202 HD13 -0.38 -0.02 -0.05 -0.04 0.88 0.38 3mleA1 VAL 203 H 0.00 0.50 0.32 -0.55 8.24 8.51 3mleA1 VAL 203 HA 0.01 0.19 0.77 -0.75 4.13 4.35 3mleA1 VAL 203 HB -0.03 -0.04 -0.02 -0.04 2.12 1.98 3mleA1 VAL 203 HG13 -0.05 0.06 -0.18 -0.04 0.97 0.77 3mleA1 VAL 203 HG23 -0.03 -0.00 -0.25 -0.04 0.95 0.63 3mleA1 ILE 204 H -0.00 0.25 0.09 -0.55 8.25 8.03 3mleA1 ILE 204 HA -0.01 0.09 0.96 -0.75 4.18 4.46 3mleA1 ILE 204 HB -0.01 0.03 0.17 -0.04 1.89 2.04 3mleA1 ILE 204 HG12 -0.07 -0.01 -0.01 -0.04 1.49 1.36 3mleA1 ILE 204 HG13 0.05 0.02 -0.13 -0.04 1.21 1.11 3mleA1 ILE 204 HG23 -0.08 -0.04 -0.04 -0.04 0.93 0.74 3mleA1 ILE 204 HD13 0.10 0.02 -0.01 -0.04 0.88 0.95 3mleA1 PHE 205 H 0.12 0.41 0.08 -0.55 8.34 8.39 3mleA1 PHE 205 HA -0.06 0.08 0.14 -0.75 4.62 4.03 3mleA1 PHE 205 HB2 -0.05 -0.01 -0.22 -0.04 3.15 2.84 3mleA1 PHE 205 HB3 -0.06 -0.04 0.01 -0.04 3.06 2.93 3mleA1 PHE 205 HD2 -0.03 -0.01 -0.20 -0.04 7.28 6.99 3mleA1 PHE 205 HE2 -0.01 0.04 -0.13 -0.04 7.38 7.24 3mleA1 PHE 205 HZ -0.01 0.18 -0.03 -0.04 7.32 7.42 3mleA1 GLN 206 H 0.09 0.11 -0.11 -0.55 8.47 8.01 3mleA1 GLN 206 HA -0.12 0.08 0.30 -0.75 4.36 3.87 3mleA1 GLN 206 HB2 0.01 -0.01 0.07 -0.04 2.15 2.18 3mleA1 GLN 206 HB3 -0.00 0.06 0.06 -0.04 2.02 2.09 3mleA1 GLN 206 HG2 0.06 0.06 0.03 -0.04 2.40 2.51 3mleA1 GLN 206 HG3 0.15 0.01 0.02 -0.04 2.39 2.53 3mleA1 GLN 206 HE21 0.04 -0.12 -0.09 -0.04 6.97 6.76 3mleA1 GLN 206 HE22 0.12 0.04 -0.07 -0.04 7.69 7.73 3mleA1 GLN 207 H -0.09 0.30 -0.42 -0.55 8.47 7.72 3mleA1 GLN 207 HA -0.09 0.17 0.76 -0.75 4.36 4.44 3mleA1 GLN 207 HB2 -0.04 0.06 0.10 -0.04 2.15 2.23 3mleA1 GLN 207 HB3 -0.04 0.01 0.16 -0.04 2.02 2.12 3mleA1 GLN 207 HG2 -0.01 0.05 0.01 -0.04 2.40 2.41 3mleA1 GLN 207 HG3 -0.02 -0.10 -0.13 -0.04 2.39 2.10 3mleA1 GLN 207 HE21 0.13 0.00 -0.01 -0.04 6.97 7.05 3mleA1 GLN 207 HE22 0.06 -0.00 -0.03 -0.04 7.69 7.67 3mleA1 SER 208 H -0.29 0.53 -0.25 -0.55 8.46 7.90 3mleA1 SER 208 HA -0.15 0.17 0.82 -0.75 4.49 4.58 3mleA1 SER 208 HB2 -0.20 0.04 -0.09 -0.04 3.95 3.66 3mleA1 SER 208 HB3 -0.12 -0.04 0.03 -0.04 3.93 3.76 3mleA1 LEU 209 H -0.38 0.22 -0.08 -0.55 8.37 7.58 3mleA1 LEU 209 HA -0.45 0.08 0.32 -0.75 4.35 3.55 3mleA1 LEU 209 HB2 -0.70 -0.02 0.09 -0.04 1.64 0.96 3mleA1 LEU 209 HB3 -1.21 0.07 -0.04 -0.04 1.64 0.42 3mleA1 LEU 209 HG -0.44 0.04 0.02 -0.04 1.64 1.21 3mleA1 LEU 209 HD13 -0.23 0.01 -0.01 -0.04 0.93 0.66 3mleA1 LEU 209 HD23 -0.41 -0.01 -0.12 -0.04 0.89 0.31 3mleA1 LYS 210 H -0.34 0.13 -0.12 -0.55 8.42 7.53 3mleA1 LYS 210 HA 0.07 0.13 0.38 -0.75 4.32 4.14 3mleA1 LYS 210 HB2 -0.03 0.01 0.07 -0.04 1.87 1.87 3mleA1 LYS 210 HB3 -0.04 -0.00 0.01 -0.04 1.79 1.72 3mleA1 VAL 211 H -0.10 0.04 -0.28 -0.55 8.24 7.35 3mleA1 VAL 211 HA -0.01 0.07 0.32 -0.75 4.13 3.76 3mleA1 VAL 211 HB -0.08 0.03 0.08 -0.04 2.12 2.11 3mleA1 VAL 211 HG13 -0.04 0.01 -0.14 -0.04 0.97 0.76 3mleA1 VAL 211 HG23 -0.04 -0.00 0.02 -0.04 0.95 0.88 3mleA1 LEU 212 H -0.09 0.66 -0.23 -0.55 8.37 8.17 3mleA1 LEU 212 HA 0.08 0.02 0.30 -0.75 4.35 4.00 3mleA1 LEU 212 HB2 -0.10 0.08 0.04 -0.04 1.64 1.62 3mleA1 LEU 212 HB3 0.08 -0.03 -0.09 -0.04 1.64 1.56 3mleA1 LEU 212 HG -0.10 0.06 -0.07 -0.04 1.64 1.49 3mleA1 LEU 212 HD13 -0.01 -0.04 -0.18 -0.04 0.93 0.67 3mleA1 LEU 212 HD23 -0.08 -0.01 -0.15 -0.04 0.89 0.62 3mleA1 MET 213 H 0.02 0.57 -0.13 -0.55 8.47 8.38 3mleA1 MET 213 HA 0.08 0.03 0.48 -0.75 4.52 4.36 3mleA1 MET 213 HB2 0.19 0.03 0.09 -0.04 2.15 2.42 3mleA1 MET 213 HB3 0.13 0.05 0.11 -0.04 2.03 2.28 3mleA1 MET 213 HG2 0.06 0.02 -0.18 -0.04 2.63 2.49 3mleA1 MET 213 HG3 0.10 -0.02 -0.02 -0.04 2.56 2.58 3mleA1 MET 213 HE3 0.11 -0.01 -0.05 -0.04 2.10 2.11 3mleA1 SER 214 H 0.06 0.49 -0.16 -0.55 8.46 8.30 3mleA1 SER 214 HA 0.01 0.03 0.33 -0.75 4.49 4.10 3mleA1 SER 214 HB2 0.05 0.17 0.17 -0.04 3.95 4.30 3mleA1 SER 214 HB3 0.03 -0.04 -0.07 -0.04 3.93 3.81 3mleA1 PHE 215 H 0.18 0.53 -0.11 -0.55 8.34 8.38 3mleA1 PHE 215 HA -0.03 -0.01 0.38 -0.75 4.62 4.21 3mleA1 PHE 215 HB2 -0.02 -0.02 0.04 -0.04 3.15 3.11 3mleA1 PHE 215 HB3 -0.01 0.07 0.10 -0.04 3.06 3.18 3mleA1 PHE 215 HD2 0.00 0.00 -0.11 -0.04 7.28 7.13 3mleA1 PHE 215 HE2 0.02 -0.02 -0.24 -0.04 7.38 7.09 3mleA1 PHE 215 HZ 0.04 -0.02 -0.41 -0.04 7.32 6.89 3mleA1 ALA 216 H 0.10 0.48 -0.32 -0.55 8.40 8.12 3mleA1 ALA 216 HA -0.26 -0.02 0.29 -0.75 4.34 3.61 3mleA1 ALA 216 HB3 0.04 -0.00 0.03 -0.04 1.41 1.44 3mleA1 LEU 217 H -0.12 0.35 -0.30 -0.55 8.37 7.75 3mleA1 LEU 217 HA -0.63 0.15 0.71 -0.75 4.35 3.83 3mleA1 LEU 217 HB2 -0.11 -0.00 -0.01 -0.04 1.64 1.48 3mleA1 LEU 217 HB3 -0.17 -0.06 0.05 -0.04 1.64 1.43 3mleA1 LEU 217 HG -0.04 0.06 -0.10 -0.04 1.64 1.51 3mleA1 LEU 217 HD13 -0.00 -0.04 -0.12 -0.04 0.93 0.73 3mleA1 LEU 217 HD23 0.01 -0.00 -0.14 -0.04 0.89 0.72 3mleA1 LYS 218 H -0.22 0.30 -0.18 -0.55 8.42 7.76 3mleA1 LYS 218 HA -0.11 -0.08 0.46 -0.75 4.32 3.84 3mleA1 LYS 218 HB2 -0.05 -0.08 0.07 -0.04 1.87 1.77 3mleA1 LYS 218 HB3 -0.12 0.18 0.16 -0.04 1.79 1.96 3mleA1 GLY 219 H -0.03 0.04 0.08 -0.55 8.43 7.97 3mleA1 GLY 219 HA2 0.11 0.26 0.51 -0.51 4.01 4.38 3mleA1 GLY 219 HA3 0.05 -0.01 0.21 -0.51 4.01 3.75