============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 22 0.840 20.958 -9.589 -12.296 -99.200 -91.000 PHE 27 1.000 26.467 -12.616 -10.598 -99.200 -91.000 TYR 42 0.840 28.521 -11.581 17.501 -99.200 -91.000 HIS 52 0.900 36.535 -17.785 2.986 -99.200 -91.000 PHE 73 1.000 16.948 -16.285 8.500 -99.200 -91.000 TYR 74 0.840 23.101 -17.748 12.976 -99.200 -91.000 PHE 79 1.000 26.268 -12.779 13.193 -99.200 -91.000 TYR 120 0.840 15.085 -20.886 5.740 -99.200 -91.000 PHE 131 1.000 16.643 -9.858 9.297 -99.200 -91.000 PHE 169 1.000 -2.659 -14.329 -0.201 -99.200 -91.000 PHE 210 1.000 22.813 -14.933 -7.960 -99.200 -91.000 TRP 211 1.040 16.683 -6.361 -7.577 -99.200 -91.000 TRP6 211 1.020 16.145 -5.695 -5.363 -99.200 -91.000 TYR 227 0.840 13.032 -15.420 -15.106 -99.200 -91.000 PHE 231 1.000 14.106 -10.799 -8.866 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ixmA1 PRO 7 HA -0.06 -0.08 0.26 -0.51 4.44 4.05 3ixmA1 PRO 7 HB2 -0.08 -0.03 -0.07 -0.04 2.28 2.07 3ixmA1 PRO 7 HB3 -0.05 0.04 0.07 -0.04 2.02 2.03 3ixmA1 PRO 7 HG2 -0.07 -0.05 0.00 -0.04 2.03 1.88 3ixmA1 PRO 7 HG3 -0.05 0.02 0.05 -0.04 2.03 2.01 3ixmA1 PRO 7 HD2 -0.10 -0.05 0.08 -0.04 3.68 3.57 3ixmA1 PRO 7 HD3 -0.06 -0.02 0.05 -0.04 3.65 3.58 3ixmA1 THR 8 H -0.06 0.17 0.15 -0.55 8.28 7.99 3ixmA1 THR 8 HA -0.14 0.21 0.60 -0.75 4.39 4.31 3ixmA1 THR 8 HB -0.05 0.17 0.01 -0.04 4.32 4.41 3ixmA1 THR 8 HG23 -0.04 -0.02 -0.33 -0.04 1.22 0.79 3ixmA1 ILE 9 H -0.17 0.59 0.29 -0.55 8.25 8.42 3ixmA1 ILE 9 HA -0.04 0.10 0.98 -0.75 4.18 4.47 3ixmA1 ILE 9 HB -0.00 0.02 0.13 -0.04 1.89 1.99 3ixmA1 ILE 9 HG12 -0.07 0.02 -0.19 -0.04 1.49 1.20 3ixmA1 ILE 9 HG13 -0.16 0.14 -0.33 -0.04 1.21 0.82 3ixmA1 ILE 9 HG23 0.09 -0.03 -0.23 -0.04 0.93 0.72 3ixmA1 ILE 9 HD13 -0.16 -0.03 -0.15 -0.04 0.88 0.50 3ixmA1 GLY 10 H -0.01 0.59 0.33 -0.55 8.43 8.80 3ixmA1 GLY 10 HA2 0.03 0.22 0.93 -0.51 4.01 4.68 3ixmA1 GLY 10 HA3 0.00 0.03 0.37 -0.51 4.01 3.90 3ixmA1 MET 11 H 0.01 0.77 0.45 -0.55 8.47 9.15 3ixmA1 MET 11 HA -0.05 0.24 1.07 -0.75 4.52 5.03 3ixmA1 MET 11 HB2 -0.05 -0.01 0.02 -0.04 2.15 2.06 3ixmA1 MET 11 HB3 -0.12 -0.08 -0.05 -0.04 2.03 1.74 3ixmA1 MET 11 HG2 -0.18 -0.02 -0.12 -0.04 2.63 2.28 3ixmA1 MET 11 HG3 -0.02 0.06 -0.58 -0.04 2.56 1.97 3ixmA1 MET 11 HE3 -0.96 0.00 -0.16 -0.04 2.10 0.94 3ixmA1 ILE 12 H -0.04 0.62 0.39 -0.55 8.25 8.67 3ixmA1 ILE 12 HA -0.02 0.29 0.87 -0.75 4.18 4.57 3ixmA1 ILE 12 HB -0.04 -0.16 0.16 -0.04 1.89 1.81 3ixmA1 ILE 12 HG12 0.05 0.10 -0.21 -0.04 1.49 1.38 3ixmA1 ILE 12 HG13 -0.00 -0.02 -0.22 -0.04 1.21 0.92 3ixmA1 ILE 12 HG23 -0.06 0.01 -0.14 -0.04 0.93 0.70 3ixmA1 ILE 12 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 3ixmA1 VAL 13 H -0.06 0.65 0.30 -0.55 8.24 8.58 3ixmA1 VAL 13 HA -0.06 0.18 0.83 -0.75 4.13 4.33 3ixmA1 VAL 13 HB -0.04 -0.07 0.09 -0.04 2.12 2.07 3ixmA1 VAL 13 HG13 -0.05 0.07 -0.22 -0.04 0.97 0.74 3ixmA1 VAL 13 HG23 -0.03 0.04 -0.20 -0.04 0.95 0.72 3ixmA1 PRO 14 HA -0.08 0.08 0.60 -0.51 4.44 4.52 3ixmA1 PRO 14 HB2 -0.05 0.03 0.09 -0.04 2.28 2.30 3ixmA1 PRO 14 HB3 -0.07 0.03 0.08 -0.04 2.02 2.01 3ixmA1 PRO 14 HG2 -0.04 -0.04 0.14 -0.04 2.03 2.05 3ixmA1 PRO 14 HG3 -0.07 -0.01 0.12 -0.04 2.03 2.03 3ixmA1 PRO 14 HD2 -0.04 0.12 0.26 -0.04 3.68 3.98 3ixmA1 PRO 14 HD3 -0.05 0.27 0.23 -0.04 3.65 4.06 3ixmA1 PRO 15 HA -0.04 0.08 0.23 -0.51 4.44 4.20 3ixmA1 PRO 15 HB2 -0.02 -0.04 0.07 -0.04 2.28 2.25 3ixmA1 PRO 15 HB3 -0.02 0.07 0.07 -0.04 2.02 2.10 3ixmA1 PRO 15 HG2 -0.02 -0.16 -0.02 -0.04 2.03 1.78 3ixmA1 PRO 15 HG3 -0.01 0.13 0.02 -0.04 2.03 2.13 3ixmA1 PRO 15 HD2 -0.04 0.10 -0.08 -0.04 3.68 3.63 3ixmA1 PRO 15 HD3 -0.03 0.11 0.13 -0.04 3.65 3.83 3ixmA1 ALA 16 H -0.02 0.16 0.18 -0.55 8.40 8.17 3ixmA1 ALA 16 HA -0.04 0.16 0.21 -0.75 4.34 3.92 3ixmA1 ALA 16 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 3ixmA1 ALA 17 H -0.01 -0.08 -0.22 -0.55 8.40 7.54 3ixmA1 ALA 17 HA 0.01 0.16 0.27 -0.75 4.34 4.02 3ixmA1 ALA 17 HB3 0.00 -0.01 -0.02 -0.04 1.41 1.34 3ixmA1 GLY 18 H -0.01 -0.02 -0.37 -0.55 8.43 7.48 3ixmA1 GLY 18 HA2 -0.01 -0.03 -0.03 -0.51 4.01 3.43 3ixmA1 GLY 18 HA3 0.01 0.17 0.20 -0.51 4.01 3.88 3ixmA1 LEU 19 H -0.00 -0.03 -0.06 -0.55 8.37 7.73 3ixmA1 LEU 19 HA 0.02 0.18 0.49 -0.75 4.35 4.29 3ixmA1 LEU 19 HB2 0.01 -0.10 -0.06 -0.04 1.64 1.44 3ixmA1 LEU 19 HB3 0.01 0.10 -0.09 -0.04 1.64 1.63 3ixmA1 LEU 19 HG 0.00 -0.22 -0.24 -0.04 1.64 1.14 3ixmA1 LEU 19 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.82 3ixmA1 LEU 19 HD23 0.01 0.07 -0.27 -0.04 0.89 0.66 3ixmA1 VAL 20 H 0.04 0.16 0.07 -0.55 8.24 7.96 3ixmA1 VAL 20 HA 0.02 0.09 0.31 -0.75 4.13 3.80 3ixmA1 VAL 20 HB 0.08 -0.04 0.04 -0.04 2.12 2.16 3ixmA1 VAL 20 HG13 0.11 0.05 -0.14 -0.04 0.97 0.96 3ixmA1 VAL 20 HG23 0.11 0.03 -0.12 -0.04 0.95 0.93 3ixmA1 PRO 21 HA 0.05 -0.02 0.45 -0.51 4.44 4.40 3ixmA1 PRO 21 HB2 0.34 0.05 -0.09 -0.04 2.28 2.53 3ixmA1 PRO 21 HB3 0.10 -0.12 0.07 -0.04 2.02 2.04 3ixmA1 PRO 21 HG2 -0.10 0.03 0.05 -0.04 2.03 1.96 3ixmA1 PRO 21 HG3 -0.01 0.04 0.11 -0.04 2.03 2.12 3ixmA1 PRO 21 HD2 -0.08 0.12 0.09 -0.04 3.68 3.78 3ixmA1 PRO 21 HD3 -0.04 0.21 0.15 -0.04 3.65 3.93 3ixmA1 ALA 22 H 0.03 0.08 0.13 -0.55 8.40 8.09 3ixmA1 ALA 22 HA -0.03 0.20 0.41 -0.75 4.34 4.17 3ixmA1 ALA 22 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 3ixmA1 ASP 23 H 0.02 0.06 -0.16 -0.55 8.40 7.77 3ixmA1 ASP 23 HA -0.11 0.06 0.46 -0.75 4.63 4.28 3ixmA1 ASP 23 HB2 -0.01 0.14 0.02 -0.04 2.71 2.81 3ixmA1 ASP 23 HB3 0.02 -0.08 0.17 -0.04 2.70 2.77 3ixmA1 GLY 24 H -0.32 0.16 0.21 -0.55 8.43 7.94 3ixmA1 GLY 24 HA2 -0.40 -0.01 0.37 -0.51 4.01 3.45 3ixmA1 GLY 24 HA3 -0.54 0.27 0.74 -0.51 4.01 3.98 3ixmA1 ALA 25 H -0.66 0.29 -0.20 -0.55 8.40 7.28 3ixmA1 ALA 25 HA -0.94 0.15 0.19 -0.75 4.34 2.98 3ixmA1 ALA 25 HB3 -0.22 0.08 -0.00 -0.04 1.41 1.22 3ixmA1 ARG 26 H -0.31 -0.00 -0.11 -0.55 8.46 7.48 3ixmA1 ARG 26 HA -0.13 0.13 0.39 -0.75 4.34 3.98 3ixmA1 ARG 26 HB2 -0.26 -0.15 0.08 -0.04 1.90 1.53 3ixmA1 ARG 26 HB3 -0.36 0.04 -0.16 -0.04 1.80 1.27 3ixmA1 ARG 26 HG2 -0.09 0.08 0.07 -0.04 1.67 1.69 3ixmA1 ARG 26 HG3 -0.12 -0.05 0.03 -0.04 1.67 1.49 3ixmA1 LEU 27 H -0.42 0.24 -0.53 -0.55 8.37 7.11 3ixmA1 LEU 27 HA -0.38 0.03 0.45 -0.75 4.35 3.70 3ixmA1 LEU 27 HB2 -0.53 0.20 0.05 -0.04 1.64 1.33 3ixmA1 LEU 27 HB3 -0.98 -0.00 0.03 -0.04 1.64 0.64 3ixmA1 LEU 27 HG -0.57 -0.18 0.05 -0.04 1.64 0.90 3ixmA1 LEU 27 HD13 -0.98 -0.00 0.02 -0.04 0.93 -0.07 3ixmA1 LEU 27 HD23 -0.50 0.01 -0.03 -0.04 0.89 0.33 3ixmA1 TYR 28 H -0.05 0.46 -0.40 -0.55 8.29 7.75 3ixmA1 TYR 28 HA 0.07 0.19 0.83 -0.75 4.56 4.89 3ixmA1 TYR 28 HB2 0.45 0.02 0.07 -0.04 3.06 3.55 3ixmA1 TYR 28 HB3 0.23 -0.02 0.08 -0.04 2.98 3.22 3ixmA1 TYR 28 HD2 0.12 0.01 -0.18 -0.04 7.15 7.06 3ixmA1 TYR 28 HE2 0.12 -0.01 -0.39 -0.04 6.85 6.53 3ixmA1 PRO 29 HA 0.09 0.09 0.27 -0.51 4.44 4.39 3ixmA1 PRO 29 HB2 0.03 0.02 -0.03 -0.04 2.28 2.26 3ixmA1 PRO 29 HB3 0.02 -0.03 0.09 -0.04 2.02 2.05 3ixmA1 PRO 29 HG2 0.03 0.02 0.02 -0.04 2.03 2.06 3ixmA1 PRO 29 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 3ixmA1 PRO 29 HD2 0.02 0.15 -0.01 -0.04 3.68 3.81 3ixmA1 PRO 29 HD3 -0.04 0.33 -0.27 -0.04 3.65 3.63 3ixmA1 ASP 30 H 0.09 0.08 -0.33 -0.55 8.40 7.69 3ixmA1 ASP 30 HA 0.03 0.14 0.65 -0.75 4.63 4.70 3ixmA1 ASP 30 HB2 0.05 0.02 -0.05 -0.04 2.71 2.69 3ixmA1 ASP 30 HB3 0.02 0.01 0.08 -0.04 2.70 2.77 3ixmA1 LEU 31 H 0.09 0.37 -0.27 -0.55 8.37 8.01 3ixmA1 LEU 31 HA -0.12 0.16 0.42 -0.75 4.35 4.06 3ixmA1 LEU 31 HB2 -0.20 0.03 0.03 -0.04 1.64 1.46 3ixmA1 LEU 31 HB3 -0.47 0.13 -0.02 -0.04 1.64 1.23 3ixmA1 LEU 31 HG 0.15 -0.14 -0.09 -0.04 1.64 1.52 3ixmA1 LEU 31 HD13 -0.16 0.00 -0.07 -0.04 0.93 0.65 3ixmA1 LEU 31 HD23 -0.04 0.02 -0.17 -0.04 0.89 0.66 3ixmA1 PRO 32 HA -0.11 0.08 0.72 -0.51 4.44 4.63 3ixmA1 PRO 32 HB2 -0.10 -0.02 0.00 -0.04 2.28 2.12 3ixmA1 PRO 32 HB3 -0.07 0.02 0.06 -0.04 2.02 1.99 3ixmA1 PRO 32 HG2 -0.13 0.02 -0.09 -0.04 2.03 1.78 3ixmA1 PRO 32 HG3 -0.09 0.03 0.03 -0.04 2.03 1.96 3ixmA1 PRO 32 HD2 -0.25 0.22 0.20 -0.04 3.68 3.81 3ixmA1 PRO 32 HD3 -0.13 0.15 0.22 -0.04 3.65 3.84 3ixmA1 PHE 33 H 0.06 0.23 0.22 -0.55 8.34 8.30 3ixmA1 PHE 33 HA 0.00 0.26 0.88 -0.75 4.62 5.00 3ixmA1 PHE 33 HB2 0.09 -0.04 0.07 -0.04 3.15 3.23 3ixmA1 PHE 33 HB3 0.05 -0.06 -0.05 -0.04 3.06 2.96 3ixmA1 PHE 33 HD2 0.05 0.03 -0.06 -0.04 7.28 7.27 3ixmA1 PHE 33 HE2 0.08 0.06 -0.06 -0.04 7.38 7.43 3ixmA1 PHE 33 HZ 0.05 -0.03 -0.10 -0.04 7.32 7.20 3ixmA1 ILE 34 H 0.11 0.73 0.34 -0.55 8.25 8.88 3ixmA1 ILE 34 HA 0.07 0.15 0.97 -0.75 4.18 4.62 3ixmA1 ILE 34 HB 0.03 -0.01 0.02 -0.04 1.89 1.88 3ixmA1 ILE 34 HG12 0.03 0.05 -0.09 -0.04 1.49 1.43 3ixmA1 ILE 34 HG13 0.01 -0.07 -0.38 -0.04 1.21 0.73 3ixmA1 ILE 34 HG23 0.02 0.01 -0.08 -0.04 0.93 0.84 3ixmA1 ILE 34 HD13 0.00 0.01 -0.08 -0.04 0.88 0.77 3ixmA1 ALA 35 H 0.05 0.23 0.17 -0.55 8.40 8.29 3ixmA1 ALA 35 HA 0.02 0.33 1.20 -0.75 4.34 5.13 3ixmA1 ALA 35 HB3 0.01 -0.02 -0.35 -0.04 1.41 1.01 3ixmA1 SER 36 H 0.01 0.54 0.34 -0.55 8.46 8.82 3ixmA1 SER 36 HA 0.07 0.19 0.80 -0.75 4.49 4.80 3ixmA1 SER 36 HB2 0.08 0.06 -0.14 -0.04 3.95 3.90 3ixmA1 SER 36 HB3 0.12 -0.06 0.04 -0.04 3.93 3.99 3ixmA1 GLY 37 H 0.04 0.28 0.06 -0.55 8.43 8.27 3ixmA1 GLY 37 HA2 -0.10 0.03 0.51 -0.51 4.01 3.94 3ixmA1 GLY 37 HA3 -0.06 0.07 0.16 -0.51 4.01 3.67 3ixmA1 LEU 38 H -0.20 0.55 0.23 -0.55 8.37 8.41 3ixmA1 LEU 38 HA -0.72 0.13 0.40 -0.75 4.35 3.41 3ixmA1 LEU 38 HB2 -0.14 -0.05 0.19 -0.04 1.64 1.60 3ixmA1 LEU 38 HB3 -0.14 -0.04 -0.03 -0.04 1.64 1.39 3ixmA1 LEU 38 HG -0.19 0.11 -0.05 -0.04 1.64 1.47 3ixmA1 LEU 38 HD13 -0.08 -0.04 -0.12 -0.04 0.93 0.65 3ixmA1 LEU 38 HD23 -0.25 -0.00 -0.19 -0.04 0.89 0.41 3ixmA1 GLY 39 H -0.10 0.21 -0.45 -0.55 8.43 7.54 3ixmA1 GLY 39 HA2 -0.04 -0.24 0.23 -0.51 4.01 3.45 3ixmA1 GLY 39 HA3 -0.03 0.16 0.52 -0.51 4.01 4.14 3ixmA1 LEU 40 H -0.07 0.34 0.06 -0.55 8.37 8.15 3ixmA1 LEU 40 HA -0.04 0.19 0.23 -0.75 4.35 3.97 3ixmA1 LEU 40 HB2 -0.07 -0.05 0.21 -0.04 1.64 1.68 3ixmA1 LEU 40 HB3 -0.07 0.06 0.13 -0.04 1.64 1.72 3ixmA1 LEU 40 HG -0.08 -0.00 0.00 -0.04 1.64 1.52 3ixmA1 LEU 40 HD13 -0.09 -0.05 -0.01 -0.04 0.93 0.74 3ixmA1 LEU 40 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.78 3ixmA1 GLY 41 H -0.04 0.03 -0.18 -0.55 8.43 7.69 3ixmA1 GLY 41 HA2 -0.03 -0.03 0.31 -0.51 4.01 3.76 3ixmA1 GLY 41 HA3 -0.03 0.21 0.66 -0.51 4.01 4.33 3ixmA1 SER 42 H -0.06 0.24 -0.86 -0.55 8.46 7.24 3ixmA1 SER 42 HA -0.07 0.16 0.53 -0.75 4.49 4.35 3ixmA1 SER 42 HB2 -0.06 0.13 -0.23 -0.04 3.95 3.75 3ixmA1 SER 42 HB3 -0.11 -0.00 -0.28 -0.04 3.93 3.50 3ixmA1 VAL 43 H -0.14 0.16 0.05 -0.55 8.24 7.76 3ixmA1 VAL 43 HA -0.18 0.26 0.71 -0.75 4.13 4.17 3ixmA1 VAL 43 HB -0.15 0.01 0.04 -0.04 2.12 1.98 3ixmA1 VAL 43 HG13 -0.21 -0.01 0.09 -0.04 0.97 0.81 3ixmA1 VAL 43 HG23 -0.08 0.02 -0.05 -0.04 0.95 0.79 3ixmA1 THR 44 H -0.27 0.02 -0.14 -0.55 8.28 7.34 3ixmA1 THR 44 HA -1.51 0.22 0.59 -0.75 4.39 2.93 3ixmA1 THR 44 HB -0.36 0.10 0.08 -0.04 4.32 4.09 3ixmA1 THR 44 HG23 -0.47 -0.02 -0.19 -0.04 1.22 0.50 3ixmA1 PRO 45 HA -0.06 0.05 0.38 -0.51 4.44 4.31 3ixmA1 PRO 45 HB2 0.00 0.25 -0.12 -0.04 2.28 2.37 3ixmA1 PRO 45 HB3 -0.04 0.05 0.00 -0.04 2.02 1.98 3ixmA1 PRO 45 HG2 0.00 0.07 -0.12 -0.04 2.03 1.94 3ixmA1 PRO 45 HG3 -0.08 0.05 -0.16 -0.04 2.03 1.80 3ixmA1 PRO 45 HD2 -0.23 0.15 -0.11 -0.04 3.68 3.45 3ixmA1 PRO 45 HD3 -0.35 -0.01 -0.67 -0.04 3.65 2.59 3ixmA1 GLU 46 H 0.01 0.11 0.14 -0.55 8.60 8.31 3ixmA1 GLU 46 HA 0.04 0.10 0.74 -0.75 4.29 4.42 3ixmA1 GLU 46 HB2 0.01 0.01 0.14 -0.04 2.09 2.21 3ixmA1 GLU 46 HB3 0.02 0.01 -0.03 -0.04 1.99 1.95 3ixmA1 GLU 46 HG2 0.01 -0.02 0.08 -0.04 2.34 2.37 3ixmA1 GLU 46 HG3 0.02 0.04 0.04 -0.04 2.34 2.40 3ixmA1 GLY 47 H 0.04 0.07 0.09 -0.55 8.43 8.08 3ixmA1 GLY 47 HA2 0.06 0.02 0.31 -0.51 4.01 3.89 3ixmA1 GLY 47 HA3 0.05 0.24 0.77 -0.51 4.01 4.56 3ixmA1 TYR 48 H 0.14 0.12 0.13 -0.55 8.29 8.12 3ixmA1 TYR 48 HA -0.04 0.12 0.34 -0.75 4.56 4.22 3ixmA1 TYR 48 HB2 -0.09 0.03 0.15 -0.04 3.06 3.11 3ixmA1 TYR 48 HB3 0.00 -0.06 0.15 -0.04 2.98 3.03 3ixmA1 TYR 48 HD2 -0.05 -0.01 -0.16 -0.04 7.15 6.89 3ixmA1 TYR 48 HE2 0.11 0.03 -0.05 -0.04 6.85 6.90 3ixmA1 ASP 49 H 0.24 0.06 -0.14 -0.55 8.40 8.02 3ixmA1 ASP 49 HA 0.23 0.11 0.41 -0.75 4.63 4.63 3ixmA1 ASP 49 HB2 0.11 -0.05 0.06 -0.04 2.71 2.79 3ixmA1 ASP 49 HB3 0.10 0.08 -0.05 -0.04 2.70 2.79 3ixmA1 ALA 50 H 0.09 0.02 -0.14 -0.55 8.40 7.82 3ixmA1 ALA 50 HA 0.05 0.06 0.44 -0.75 4.34 4.14 3ixmA1 ALA 50 HB3 0.05 0.04 0.09 -0.04 1.41 1.54 3ixmA1 VAL 51 H 0.08 0.68 -0.21 -0.55 8.24 8.25 3ixmA1 VAL 51 HA 0.05 0.03 0.40 -0.75 4.13 3.87 3ixmA1 VAL 51 HB 0.20 0.12 0.04 -0.04 2.12 2.43 3ixmA1 VAL 51 HG13 0.18 -0.01 -0.17 -0.04 0.97 0.93 3ixmA1 VAL 51 HG23 0.08 0.03 -0.19 -0.04 0.95 0.83 3ixmA1 ILE 52 H 0.07 0.48 -0.03 -0.55 8.25 8.22 3ixmA1 ILE 52 HA -0.06 0.00 0.39 -0.75 4.18 3.75 3ixmA1 ILE 52 HB 0.04 0.08 0.13 -0.04 1.89 2.10 3ixmA1 ILE 52 HG12 -0.02 0.28 0.16 -0.04 1.49 1.87 3ixmA1 ILE 52 HG13 -0.03 -0.06 -0.02 -0.04 1.21 1.06 3ixmA1 ILE 52 HG23 -0.03 -0.00 -0.08 -0.04 0.93 0.78 3ixmA1 ILE 52 HD13 -0.43 -0.01 -0.08 -0.04 0.88 0.31 3ixmA1 GLU 53 H 0.05 0.61 -0.19 -0.55 8.60 8.52 3ixmA1 GLU 53 HA 0.02 0.02 0.36 -0.75 4.29 3.94 3ixmA1 GLU 53 HB2 0.04 0.11 0.11 -0.04 2.09 2.30 3ixmA1 GLU 53 HB3 0.03 -0.03 0.01 -0.04 1.99 1.96 3ixmA1 GLU 53 HG2 0.06 0.91 0.12 -0.04 2.34 3.39 3ixmA1 GLU 53 HG3 0.04 -0.12 -0.11 -0.04 2.34 2.12 3ixmA1 SER 54 H 0.05 0.61 -0.03 -0.55 8.46 8.54 3ixmA1 SER 54 HA 0.10 0.05 0.57 -0.75 4.49 4.45 3ixmA1 SER 54 HB2 0.04 -0.04 -0.07 -0.04 3.95 3.85 3ixmA1 SER 54 HB3 0.11 0.03 0.10 -0.04 3.93 4.12 3ixmA1 VAL 55 H 0.03 0.66 -0.13 -0.55 8.24 8.25 3ixmA1 VAL 55 HA 0.03 -0.03 0.36 -0.75 4.13 3.74 3ixmA1 VAL 55 HB -0.04 0.13 0.15 -0.04 2.12 2.32 3ixmA1 VAL 55 HG13 -0.05 -0.02 -0.11 -0.04 0.97 0.75 3ixmA1 VAL 55 HG23 -0.03 0.00 -0.03 -0.04 0.95 0.85 3ixmA1 VAL 56 H 0.01 0.68 -0.08 -0.55 8.24 8.29 3ixmA1 VAL 56 HA -0.01 0.01 0.43 -0.75 4.13 3.81 3ixmA1 VAL 56 HB 0.00 0.07 0.14 -0.04 2.12 2.29 3ixmA1 VAL 56 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.76 3ixmA1 VAL 56 HG23 -0.02 0.02 -0.11 -0.04 0.95 0.80 3ixmA1 ASP 57 H 0.02 0.59 -0.10 -0.55 8.40 8.35 3ixmA1 ASP 57 HA -0.05 0.01 0.44 -0.75 4.63 4.28 3ixmA1 ASP 57 HB2 -0.02 0.03 0.16 -0.04 2.71 2.84 3ixmA1 ASP 57 HB3 0.02 0.13 0.21 -0.04 2.70 3.03 3ixmA1 HIS 58 H 0.12 0.64 -0.19 -0.55 8.41 8.44 3ixmA1 HIS 58 HA -0.01 0.02 0.45 -0.75 4.63 4.33 3ixmA1 HIS 58 HB2 -0.02 0.07 0.06 -0.04 3.26 3.32 3ixmA1 HIS 58 HB3 -0.02 -0.07 -0.09 -0.04 3.20 2.98 3ixmA1 HIS 58 HD2 -0.01 0.24 0.06 -0.04 6.97 7.22 3ixmA1 HIS 58 HE1 -0.01 0.01 0.00 -0.04 7.75 7.72 3ixmA1 ALA 59 H 0.04 0.63 -0.12 -0.55 8.40 8.40 3ixmA1 ALA 59 HA 0.01 -0.03 0.48 -0.75 4.34 4.04 3ixmA1 ALA 59 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 3ixmA1 ARG 60 H -0.02 0.62 -0.17 -0.55 8.46 8.33 3ixmA1 ARG 60 HA -0.02 0.07 0.39 -0.75 4.34 4.02 3ixmA1 ARG 60 HB2 -0.04 0.13 0.15 -0.04 1.90 2.10 3ixmA1 ARG 60 HB3 -0.03 -0.06 0.01 -0.04 1.80 1.68 3ixmA1 ARG 60 HG2 -0.02 0.13 -0.03 -0.04 1.67 1.70 3ixmA1 ARG 60 HG3 -0.02 0.10 0.00 -0.04 1.67 1.71 3ixmA1 ARG 60 HD2 -0.02 -0.08 -0.09 -0.04 3.22 2.99 3ixmA1 ARG 60 HD3 -0.02 -0.06 -0.00 -0.04 3.22 3.09 3ixmA1 ARG 61 H -0.07 0.44 -0.15 -0.55 8.46 8.12 3ixmA1 ARG 61 HA -0.04 0.02 0.45 -0.75 4.34 4.02 3ixmA1 ARG 61 HB2 -0.05 0.08 0.07 -0.04 1.90 1.96 3ixmA1 ARG 61 HB3 -0.04 -0.04 0.01 -0.04 1.80 1.68 3ixmA1 ARG 61 HG2 -0.11 -0.05 0.02 -0.04 1.67 1.49 3ixmA1 ARG 61 HG3 -0.22 0.31 0.04 -0.04 1.67 1.76 3ixmA1 ARG 61 HD2 -0.20 -0.02 -0.02 -0.04 3.22 2.94 3ixmA1 ARG 61 HD3 -0.11 -0.03 -0.01 -0.04 3.22 3.04 3ixmA1 LEU 62 H -0.01 0.45 -0.34 -0.55 8.37 7.93 3ixmA1 LEU 62 HA 0.00 0.02 0.40 -0.75 4.35 4.02 3ixmA1 LEU 62 HB2 0.00 0.16 0.09 -0.04 1.64 1.86 3ixmA1 LEU 62 HB3 0.00 -0.07 -0.06 -0.04 1.64 1.47 3ixmA1 LEU 62 HG 0.03 0.11 -0.06 -0.04 1.64 1.67 3ixmA1 LEU 62 HD13 0.01 -0.04 -0.29 -0.04 0.93 0.57 3ixmA1 LEU 62 HD23 0.02 -0.02 -0.25 -0.04 0.89 0.60 3ixmA1 GLN 63 H -0.01 0.54 -0.13 -0.55 8.47 8.33 3ixmA1 GLN 63 HA -0.02 0.11 0.41 -0.75 4.36 4.11 3ixmA1 GLN 63 HB2 -0.02 -0.01 0.06 -0.04 2.15 2.15 3ixmA1 GLN 63 HB3 -0.02 0.06 0.14 -0.04 2.02 2.16 3ixmA1 GLN 63 HG2 -0.02 0.03 0.02 -0.04 2.40 2.40 3ixmA1 GLN 63 HG3 -0.02 0.17 0.05 -0.04 2.39 2.55 3ixmA1 GLN 63 HE21 -0.01 -0.08 -0.07 -0.04 6.97 6.76 3ixmA1 GLN 63 HE22 -0.01 0.05 -0.03 -0.04 7.69 7.65 3ixmA1 LYS 64 H -0.02 0.50 -0.23 -0.55 8.42 8.12 3ixmA1 LYS 64 HA -0.01 0.03 0.43 -0.75 4.32 4.00 3ixmA1 LYS 64 HB2 -0.02 0.11 0.13 -0.04 1.87 2.05 3ixmA1 LYS 64 HB3 -0.02 -0.08 0.05 -0.04 1.79 1.70 3ixmA1 LYS 64 HG2 -0.02 -0.04 0.05 -0.04 1.46 1.40 3ixmA1 LYS 64 HG3 -0.02 0.13 0.06 -0.04 1.46 1.59 3ixmA1 LYS 64 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 3ixmA1 LYS 64 HD3 -0.02 -0.06 0.01 -0.04 1.68 1.57 3ixmA1 LYS 64 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 3ixmA1 LYS 64 HE3 -0.02 0.06 -0.04 -0.04 2.99 2.95 3ixmA1 GLN 65 H -0.01 0.29 -0.47 -0.55 8.47 7.72 3ixmA1 GLN 65 HA -0.01 0.09 0.76 -0.75 4.36 4.45 3ixmA1 GLN 65 HB2 -0.00 0.04 0.08 -0.04 2.15 2.23 3ixmA1 GLN 65 HB3 -0.00 -0.09 0.14 -0.04 2.02 2.03 3ixmA1 GLN 65 HG2 -0.00 -0.06 -0.01 -0.04 2.40 2.29 3ixmA1 GLN 65 HG3 -0.01 0.25 0.02 -0.04 2.39 2.61 3ixmA1 GLN 65 HE21 0.02 -0.04 -0.12 -0.04 6.97 6.79 3ixmA1 GLN 65 HE22 0.00 0.18 -0.32 -0.04 7.69 7.51 3ixmA1 GLY 66 H -0.01 0.54 -0.37 -0.55 8.43 8.04 3ixmA1 GLY 66 HA2 -0.02 0.04 0.24 -0.51 4.01 3.77 3ixmA1 GLY 66 HA3 -0.02 0.02 0.44 -0.51 4.01 3.94 3ixmA1 ALA 67 H -0.01 0.34 -0.15 -0.55 8.40 8.03 3ixmA1 ALA 67 HA -0.03 0.00 0.35 -0.75 4.34 3.91 3ixmA1 ALA 67 HB3 -0.01 0.00 -0.14 -0.04 1.41 1.22 3ixmA1 ALA 68 H -0.04 0.73 0.40 -0.55 8.40 8.94 3ixmA1 ALA 68 HA -0.03 0.12 0.69 -0.75 4.34 4.36 3ixmA1 ALA 68 HB3 -0.05 -0.01 0.12 -0.04 1.41 1.43 3ixmA1 VAL 69 H -0.03 0.16 0.22 -0.55 8.24 8.03 3ixmA1 VAL 69 HA -0.03 0.29 0.63 -0.75 4.13 4.26 3ixmA1 VAL 69 HB -0.04 0.01 -0.02 -0.04 2.12 2.02 3ixmA1 VAL 69 HG13 -0.05 -0.01 -0.31 -0.04 0.97 0.56 3ixmA1 VAL 69 HG23 -0.05 -0.01 -0.14 -0.04 0.95 0.72 3ixmA1 VAL 70 H -0.03 0.51 0.24 -0.55 8.24 8.41 3ixmA1 VAL 70 HA -0.02 0.27 0.97 -0.75 4.13 4.60 3ixmA1 VAL 70 HB -0.02 -0.02 0.01 -0.04 2.12 2.04 3ixmA1 VAL 70 HG13 -0.02 -0.05 -0.26 -0.04 0.97 0.61 3ixmA1 VAL 70 HG23 -0.01 0.02 -0.26 -0.04 0.95 0.66 3ixmA1 SER 71 H -0.04 0.74 0.31 -0.55 8.46 8.93 3ixmA1 SER 71 HA -0.04 0.23 0.89 -0.75 4.49 4.82 3ixmA1 SER 71 HB2 -0.06 0.06 -0.10 -0.04 3.95 3.81 3ixmA1 SER 71 HB3 -0.09 0.04 0.02 -0.04 3.93 3.86 3ixmA1 LEU 72 H -0.04 0.62 0.30 -0.55 8.37 8.70 3ixmA1 LEU 72 HA -0.05 0.16 0.90 -0.75 4.35 4.61 3ixmA1 LEU 72 HB2 -0.05 0.12 0.12 -0.04 1.64 1.78 3ixmA1 LEU 72 HB3 -0.05 -0.09 0.30 -0.04 1.64 1.75 3ixmA1 LEU 72 HG -0.05 -0.16 -0.13 -0.04 1.64 1.26 3ixmA1 LEU 72 HD13 -0.05 0.05 -0.09 -0.04 0.93 0.80 3ixmA1 LEU 72 HD23 -0.07 0.01 -0.07 -0.04 0.89 0.72 3ixmA1 MET 73 H -0.06 0.95 0.21 -0.55 8.47 9.02 3ixmA1 MET 73 HA -0.06 -0.01 0.32 -0.75 4.52 4.02 3ixmA1 MET 73 HB2 -0.10 0.15 0.09 -0.04 2.15 2.25 3ixmA1 MET 73 HB3 -0.12 -0.10 0.13 -0.04 2.03 1.91 3ixmA1 MET 73 HG2 -0.14 0.05 -0.24 -0.04 2.63 2.26 3ixmA1 MET 73 HG3 -0.27 0.07 -0.07 -0.04 2.56 2.25 3ixmA1 MET 73 HE3 -0.59 0.00 -0.08 -0.04 2.10 1.38 3ixmA1 CYS 74 H -0.03 0.47 -0.14 -0.55 8.50 8.24 3ixmA1 CYS 74 HA -0.01 0.05 0.40 -0.75 4.58 4.26 3ixmA1 CYS 74 HB2 -0.06 0.20 0.07 -0.04 2.97 3.14 3ixmA1 CYS 74 HB3 -0.07 0.04 0.02 -0.04 2.97 2.92 3ixmA1 THR 75 H 0.05 0.15 0.06 -0.55 8.28 8.00 3ixmA1 THR 75 HA 0.08 0.06 0.43 -0.75 4.39 4.20 3ixmA1 THR 75 HB 0.36 -0.01 0.05 -0.04 4.32 4.68 3ixmA1 THR 75 HG23 0.32 0.04 -0.13 -0.04 1.22 1.41 3ixmA1 SER 76 H -0.16 0.07 0.01 -0.55 8.46 7.84 3ixmA1 SER 76 HA -2.14 0.07 0.29 -0.75 4.49 1.96 3ixmA1 SER 76 HB2 -0.35 -0.01 0.07 -0.04 3.95 3.61 3ixmA1 SER 76 HB3 -0.59 0.09 -0.06 -0.04 3.93 3.33 3ixmA1 LEU 77 H -0.28 -0.03 -0.25 -0.55 8.37 7.27 3ixmA1 LEU 77 HA -0.34 0.16 0.41 -0.75 4.35 3.83 3ixmA1 LEU 77 HB2 -0.16 -0.15 0.10 -0.04 1.64 1.38 3ixmA1 LEU 77 HB3 -0.07 0.05 -0.10 -0.04 1.64 1.49 3ixmA1 LEU 77 HG -0.15 -0.04 -0.04 -0.04 1.64 1.38 3ixmA1 LEU 77 HD13 -0.05 0.00 -0.10 -0.04 0.93 0.74 3ixmA1 LEU 77 HD23 0.07 0.01 -0.07 -0.04 0.89 0.86 3ixmA1 SER 78 H -0.15 0.27 -0.38 -0.55 8.46 7.65 3ixmA1 SER 78 HA 0.04 0.23 0.82 -0.75 4.49 4.82 3ixmA1 SER 78 HB2 -0.04 -0.06 0.17 -0.04 3.95 3.98 3ixmA1 SER 78 HB3 -0.04 0.04 0.11 -0.04 3.93 4.00 3ixmA1 PHE 79 H -0.40 0.31 -0.12 -0.55 8.34 7.58 3ixmA1 PHE 79 HA -0.45 0.27 1.10 -0.75 4.62 4.78 3ixmA1 PHE 79 HB2 -0.77 0.03 0.07 -0.04 3.15 2.44 3ixmA1 PHE 79 HB3 -0.80 -0.05 -0.09 -0.04 3.06 2.08 3ixmA1 PHE 79 HD2 -0.10 0.00 -0.46 -0.04 7.28 6.67 3ixmA1 PHE 79 HE2 -0.12 -0.04 -0.14 -0.04 7.38 7.05 3ixmA1 PHE 79 HZ -0.81 -0.08 -0.09 -0.04 7.32 6.30 3ixmA1 TYR 80 H 0.11 0.42 0.02 -0.55 8.29 8.28 3ixmA1 TYR 80 HA 0.07 0.03 0.08 -0.75 4.56 3.98 3ixmA1 TYR 80 HB2 -0.15 -0.05 0.11 -0.04 3.06 2.93 3ixmA1 TYR 80 HB3 -0.44 0.06 0.14 -0.04 2.98 2.69 3ixmA1 TYR 80 HD2 -0.15 0.01 -0.01 -0.04 7.15 6.96 3ixmA1 TYR 80 HE2 -0.08 0.12 -0.14 -0.04 6.85 6.71 3ixmA1 ARG 81 H -0.17 0.10 -0.48 -0.55 8.46 7.36 3ixmA1 ARG 81 HA -0.25 0.21 0.83 -0.75 4.34 4.38 3ixmA1 ARG 81 HB2 -0.65 0.01 -0.02 -0.04 1.90 1.20 3ixmA1 ARG 81 HB3 -0.37 -0.02 0.15 -0.04 1.80 1.52 3ixmA1 ARG 81 HG2 -0.76 0.06 -0.10 -0.04 1.67 0.83 3ixmA1 ARG 81 HG3 -2.24 -0.04 -0.23 -0.04 1.67 -0.88 3ixmA1 ARG 81 HD2 -2.14 0.01 -0.04 -0.04 3.22 1.02 3ixmA1 ARG 81 HD3 -0.59 -0.03 -0.00 -0.04 3.22 2.56 3ixmA1 GLY 82 H 0.14 0.46 -0.27 -0.55 8.43 8.22 3ixmA1 GLY 82 HA2 0.35 0.14 0.35 -0.51 4.01 4.34 3ixmA1 GLY 82 HA3 0.16 0.09 0.38 -0.51 4.01 4.13 3ixmA1 ALA 83 H 0.20 0.25 0.20 -0.55 8.40 8.49 3ixmA1 ALA 83 HA 0.40 0.06 0.30 -0.75 4.34 4.34 3ixmA1 ALA 83 HB3 0.02 0.06 0.10 -0.04 1.41 1.55 3ixmA1 ALA 84 H 0.14 0.15 -0.12 -0.55 8.40 8.02 3ixmA1 ALA 84 HA 0.10 0.10 0.37 -0.75 4.34 4.15 3ixmA1 ALA 84 HB3 0.12 0.04 0.05 -0.04 1.41 1.58 3ixmA1 PHE 85 H 0.25 0.32 -0.39 -0.55 8.34 7.97 3ixmA1 PHE 85 HA -0.02 0.07 0.69 -0.75 4.62 4.61 3ixmA1 PHE 85 HB2 -0.03 0.05 -0.01 -0.04 3.15 3.12 3ixmA1 PHE 85 HB3 -0.07 0.05 -0.14 -0.04 3.06 2.87 3ixmA1 PHE 85 HD2 -0.40 0.01 -0.09 -0.04 7.28 6.76 3ixmA1 PHE 85 HE2 -0.47 0.09 -0.00 -0.04 7.38 6.96 3ixmA1 PHE 85 HZ -0.16 -0.02 -0.06 -0.04 7.32 7.04 3ixmA1 ASN 86 H 0.18 0.42 -0.03 -0.55 8.53 8.55 3ixmA1 ASN 86 HA -0.07 -0.00 0.55 -0.75 4.76 4.49 3ixmA1 ASN 86 HB2 0.17 0.23 0.17 -0.04 2.88 3.41 3ixmA1 ASN 86 HB3 0.24 0.08 0.13 -0.04 2.79 3.20 3ixmA1 ASN 86 HD21 0.19 -0.15 -0.09 -0.04 7.03 6.94 3ixmA1 ASN 86 HD22 0.29 0.11 -0.08 -0.04 7.74 8.02 3ixmA1 ALA 87 H 0.07 0.62 -0.13 -0.55 8.40 8.41 3ixmA1 ALA 87 HA 0.01 0.03 0.44 -0.75 4.34 4.07 3ixmA1 ALA 87 HB3 0.04 0.03 0.08 -0.04 1.41 1.52 3ixmA1 ALA 88 H -0.04 0.38 -0.23 -0.55 8.40 7.97 3ixmA1 ALA 88 HA -0.02 0.02 0.35 -0.75 4.34 3.93 3ixmA1 ALA 88 HB3 -0.04 0.02 0.14 -0.04 1.41 1.49 3ixmA1 LEU 89 H -0.38 0.66 -0.17 -0.55 8.37 7.94 3ixmA1 LEU 89 HA -0.27 -0.01 0.42 -0.75 4.35 3.73 3ixmA1 LEU 89 HB2 -0.27 0.16 0.18 -0.04 1.64 1.67 3ixmA1 LEU 89 HB3 -0.21 -0.07 -0.05 -0.04 1.64 1.27 3ixmA1 LEU 89 HG -1.17 0.06 0.05 -0.04 1.64 0.54 3ixmA1 LEU 89 HD13 -0.30 -0.02 -0.05 -0.04 0.93 0.52 3ixmA1 LEU 89 HD23 -0.30 -0.03 -0.06 -0.04 0.89 0.47 3ixmA1 THR 90 H -0.10 0.44 -0.22 -0.55 8.28 7.86 3ixmA1 THR 90 HA -0.05 -0.02 0.27 -0.75 4.39 3.84 3ixmA1 THR 90 HB -0.02 0.11 0.15 -0.04 4.32 4.51 3ixmA1 THR 90 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 3ixmA1 VAL 91 H -0.04 0.62 -0.05 -0.55 8.24 8.21 3ixmA1 VAL 91 HA -0.02 0.05 0.45 -0.75 4.13 3.85 3ixmA1 VAL 91 HB -0.01 0.03 0.13 -0.04 2.12 2.23 3ixmA1 VAL 91 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.85 3ixmA1 VAL 91 HG23 -0.00 0.02 0.03 -0.04 0.95 0.96 3ixmA1 ALA 92 H -0.05 0.60 -0.10 -0.55 8.40 8.30 3ixmA1 ALA 92 HA -0.02 -0.00 0.34 -0.75 4.34 3.90 3ixmA1 ALA 92 HB3 -0.04 0.00 0.09 -0.04 1.41 1.42 3ixmA1 MET 93 H -0.05 0.58 -0.09 -0.55 8.47 8.37 3ixmA1 MET 93 HA -0.03 0.01 0.49 -0.75 4.52 4.24 3ixmA1 MET 93 HB2 -0.04 0.07 0.08 -0.04 2.15 2.22 3ixmA1 MET 93 HB3 -0.03 -0.02 -0.06 -0.04 2.03 1.88 3ixmA1 MET 93 HG2 -0.03 -0.03 -0.11 -0.04 2.63 2.42 3ixmA1 MET 93 HG3 -0.06 0.23 0.02 -0.04 2.56 2.71 3ixmA1 MET 93 HE3 -0.06 0.01 -0.18 -0.04 2.10 1.83 3ixmA1 ARG 94 H -0.03 0.56 -0.09 -0.55 8.46 8.35 3ixmA1 ARG 94 HA -0.02 0.13 0.41 -0.75 4.34 4.11 3ixmA1 ARG 94 HB2 -0.02 -0.03 0.19 -0.04 1.90 2.00 3ixmA1 ARG 94 HB3 -0.02 0.01 0.14 -0.04 1.80 1.90 3ixmA1 ARG 94 HG2 -0.01 -0.07 -0.14 -0.04 1.67 1.40 3ixmA1 ARG 94 HG3 -0.02 0.34 0.02 -0.04 1.67 1.98 3ixmA1 ARG 94 HD2 -0.01 0.00 -0.08 -0.04 3.22 3.09 3ixmA1 ARG 94 HD3 -0.01 -0.05 0.02 -0.04 3.22 3.13 3ixmA1 GLU 95 H -0.02 0.57 -0.10 -0.55 8.60 8.51 3ixmA1 GLU 95 HA -0.01 0.05 0.48 -0.75 4.29 4.06 3ixmA1 GLU 95 HB2 -0.01 0.04 0.08 -0.04 2.09 2.16 3ixmA1 GLU 95 HB3 -0.01 -0.06 0.01 -0.04 1.99 1.90 3ixmA1 GLU 95 HG2 -0.01 0.12 0.10 -0.04 2.34 2.51 3ixmA1 GLU 95 HG3 -0.00 -0.09 -0.04 -0.04 2.34 2.16 3ixmA1 ALA 96 H -0.01 0.47 -0.15 -0.55 8.40 8.16 3ixmA1 ALA 96 HA -0.01 0.02 0.47 -0.75 4.34 4.07 3ixmA1 ALA 96 HB3 -0.01 -0.02 0.10 -0.04 1.41 1.44 3ixmA1 THR 97 H -0.02 0.31 -0.33 -0.55 8.28 7.70 3ixmA1 THR 97 HA -0.01 0.19 0.82 -0.75 4.39 4.63 3ixmA1 THR 97 HB -0.02 0.02 -0.07 -0.04 4.32 4.21 3ixmA1 THR 97 HG23 -0.02 -0.01 -0.26 -0.04 1.22 0.90 3ixmA1 GLY 98 H -0.01 0.50 0.01 -0.55 8.43 8.38 3ixmA1 GLY 98 HA2 -0.01 0.00 0.33 -0.51 4.01 3.82 3ixmA1 GLY 98 HA3 -0.01 0.02 0.59 -0.51 4.01 4.09 3ixmA1 LEU 99 H -0.02 -0.00 -0.24 -0.55 8.37 7.56 3ixmA1 LEU 99 HA -0.02 0.26 0.82 -0.75 4.35 4.65 3ixmA1 LEU 99 HB2 -0.02 -0.17 -0.23 -0.04 1.64 1.18 3ixmA1 LEU 99 HB3 -0.02 0.20 -0.14 -0.04 1.64 1.63 3ixmA1 LEU 99 HG -0.02 0.02 -0.33 -0.04 1.64 1.26 3ixmA1 LEU 99 HD13 -0.02 -0.05 -0.31 -0.04 0.93 0.51 3ixmA1 LEU 99 HD23 -0.02 0.05 -0.09 -0.04 0.89 0.78 3ixmA1 PRO 100 HA -0.02 0.01 0.69 -0.51 4.44 4.60 3ixmA1 PRO 100 HB2 -0.04 -0.02 0.04 -0.04 2.28 2.23 3ixmA1 PRO 100 HB3 -0.03 -0.01 0.11 -0.04 2.02 2.04 3ixmA1 PRO 100 HG2 -0.03 0.12 0.11 -0.04 2.03 2.19 3ixmA1 PRO 100 HG3 -0.02 -0.01 0.08 -0.04 2.03 2.04 3ixmA1 PRO 100 HD2 -0.03 0.34 0.36 -0.04 3.68 4.31 3ixmA1 PRO 100 HD3 -0.02 0.16 0.26 -0.04 3.65 4.00 3ixmA1 CYS 101 H -0.02 0.17 0.25 -0.55 8.50 8.35 3ixmA1 CYS 101 HA -0.03 0.29 1.00 -0.75 4.58 5.09 3ixmA1 CYS 101 HB2 -0.03 0.01 0.07 -0.04 2.97 2.98 3ixmA1 CYS 101 HB3 -0.03 -0.06 0.09 -0.04 2.97 2.93 3ixmA1 THR 102 H -0.03 0.52 0.43 -0.55 8.28 8.65 3ixmA1 THR 102 HA -0.01 0.12 0.75 -0.75 4.39 4.50 3ixmA1 THR 102 HB -0.03 0.17 -0.34 -0.04 4.32 4.09 3ixmA1 THR 102 HG23 -0.03 0.02 -0.24 -0.04 1.22 0.92 3ixmA1 THR 103 H 0.02 0.23 0.24 -0.55 8.28 8.22 3ixmA1 THR 103 HA -0.02 0.21 0.99 -0.75 4.39 4.81 3ixmA1 THR 103 HB -0.02 0.04 0.25 -0.04 4.32 4.54 3ixmA1 THR 103 HG23 -0.04 0.06 -0.17 -0.04 1.22 1.03 3ixmA1 MET 104 H 0.00 0.60 0.28 -0.55 8.47 8.80 3ixmA1 MET 104 HA 0.07 0.13 0.36 -0.75 4.52 4.33 3ixmA1 MET 104 HB2 0.02 0.07 0.08 -0.04 2.15 2.27 3ixmA1 MET 104 HB3 0.05 -0.05 -0.32 -0.04 2.03 1.67 3ixmA1 MET 104 HG2 0.12 -0.06 -0.15 -0.04 2.63 2.50 3ixmA1 MET 104 HG3 0.10 0.15 0.03 -0.04 2.56 2.79 3ixmA1 MET 104 HE3 0.01 0.02 -0.06 -0.04 2.10 2.03 3ixmA1 SER 105 H 0.04 0.15 -0.18 -0.55 8.46 7.92 3ixmA1 SER 105 HA 0.13 0.05 0.43 -0.75 4.49 4.34 3ixmA1 SER 105 HB2 -0.05 0.04 -0.02 -0.04 3.95 3.88 3ixmA1 SER 105 HB3 -0.29 0.10 -0.10 -0.04 3.93 3.60 3ixmA1 THR 106 H 0.11 0.07 -0.20 -0.55 8.28 7.72 3ixmA1 THR 106 HA 0.19 0.11 0.46 -0.75 4.39 4.40 3ixmA1 THR 106 HB 0.07 -0.10 0.20 -0.04 4.32 4.45 3ixmA1 THR 106 HG23 0.07 0.05 -0.07 -0.04 1.22 1.22 3ixmA1 ALA 107 H 0.13 0.40 -0.24 -0.55 8.40 8.14 3ixmA1 ALA 107 HA 0.23 0.10 0.29 -0.75 4.34 4.20 3ixmA1 ALA 107 HB3 0.21 0.07 -0.16 -0.04 1.41 1.49 3ixmA1 VAL 108 H 0.19 0.39 -0.25 -0.55 8.24 8.01 3ixmA1 VAL 108 HA 0.15 -0.03 0.34 -0.75 4.13 3.83 3ixmA1 VAL 108 HB 0.19 0.14 0.15 -0.04 2.12 2.56 3ixmA1 VAL 108 HG13 0.12 -0.00 -0.19 -0.04 0.97 0.86 3ixmA1 VAL 108 HG23 0.14 0.00 -0.04 -0.04 0.95 1.02 3ixmA1 LEU 109 H 0.21 0.48 -0.13 -0.55 8.37 8.39 3ixmA1 LEU 109 HA 0.11 0.03 0.41 -0.75 4.35 4.13 3ixmA1 LEU 109 HB2 0.15 0.09 0.15 -0.04 1.64 1.99 3ixmA1 LEU 109 HB3 0.08 0.05 -0.01 -0.04 1.64 1.72 3ixmA1 LEU 109 HG 0.33 0.07 0.03 -0.04 1.64 2.02 3ixmA1 LEU 109 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 3ixmA1 LEU 109 HD23 -0.05 0.01 -0.04 -0.04 0.89 0.77 3ixmA1 ASN 110 H 0.20 0.59 -0.22 -0.55 8.53 8.56 3ixmA1 ASN 110 HA 0.18 0.05 0.40 -0.75 4.76 4.63 3ixmA1 ASN 110 HB2 0.33 0.07 0.13 -0.04 2.88 3.37 3ixmA1 ASN 110 HB3 0.35 -0.01 -0.04 -0.04 2.79 3.05 3ixmA1 ASN 110 HD21 0.02 -0.02 -0.07 -0.04 7.03 6.93 3ixmA1 ASN 110 HD22 0.01 -0.04 -0.08 -0.04 7.74 7.58 3ixmA1 GLY 111 H 0.27 0.45 -0.18 -0.55 8.43 8.42 3ixmA1 GLY 111 HA2 -0.22 0.06 0.46 -0.51 4.01 3.80 3ixmA1 GLY 111 HA3 -0.12 -0.05 0.28 -0.51 4.01 3.60 3ixmA1 LEU 112 H 0.05 0.60 -0.07 -0.55 8.37 8.40 3ixmA1 LEU 112 HA -0.03 -0.03 0.33 -0.75 4.35 3.87 3ixmA1 LEU 112 HB2 0.05 0.12 0.13 -0.04 1.64 1.90 3ixmA1 LEU 112 HB3 0.02 0.16 -0.12 -0.04 1.64 1.66 3ixmA1 LEU 112 HG 0.01 0.03 -0.17 -0.04 1.64 1.47 3ixmA1 LEU 112 HD13 -0.01 -0.04 -0.18 -0.04 0.93 0.66 3ixmA1 LEU 112 HD23 0.05 0.00 -0.17 -0.04 0.89 0.72 3ixmA1 ARG 113 H 0.06 0.59 -0.10 -0.55 8.46 8.46 3ixmA1 ARG 113 HA 0.03 0.09 0.57 -0.75 4.34 4.28 3ixmA1 ARG 113 HB2 0.09 0.07 0.11 -0.04 1.90 2.12 3ixmA1 ARG 113 HB3 0.05 -0.03 -0.01 -0.04 1.80 1.77 3ixmA1 ARG 113 HG2 0.03 0.01 0.02 -0.04 1.67 1.70 3ixmA1 ARG 113 HG3 0.05 0.07 0.09 -0.04 1.67 1.83 3ixmA1 ARG 113 HD2 0.07 -0.03 -0.14 -0.04 3.22 3.09 3ixmA1 ARG 113 HD3 0.05 -0.04 -0.03 -0.04 3.22 3.16 3ixmA1 ALA 114 H 0.09 0.44 -0.21 -0.55 8.40 8.18 3ixmA1 ALA 114 HA 0.08 0.04 0.38 -0.75 4.34 4.09 3ixmA1 ALA 114 HB3 0.14 0.02 0.12 -0.04 1.41 1.64 3ixmA1 LEU 115 H -0.02 0.27 -0.46 -0.55 8.37 7.61 3ixmA1 LEU 115 HA -0.04 0.14 0.72 -0.75 4.35 4.41 3ixmA1 LEU 115 HB2 -0.07 0.05 0.03 -0.04 1.64 1.60 3ixmA1 LEU 115 HB3 -0.07 -0.03 0.10 -0.04 1.64 1.59 3ixmA1 LEU 115 HG -0.17 0.09 -0.08 -0.04 1.64 1.44 3ixmA1 LEU 115 HD13 -0.20 -0.06 -0.17 -0.04 0.93 0.46 3ixmA1 LEU 115 HD23 -0.14 -0.03 -0.06 -0.04 0.89 0.62 3ixmA1 GLY 116 H 0.00 0.33 -0.43 -0.55 8.43 7.79 3ixmA1 GLY 116 HA2 0.01 0.06 0.26 -0.51 4.01 3.83 3ixmA1 GLY 116 HA3 -0.00 0.03 0.36 -0.51 4.01 3.89 3ixmA1 VAL 117 H -0.01 0.47 -0.09 -0.55 8.24 8.06 3ixmA1 VAL 117 HA -0.00 0.04 0.28 -0.75 4.13 3.70 3ixmA1 VAL 117 HB -0.01 -0.04 -0.01 -0.04 2.12 2.02 3ixmA1 VAL 117 HG13 0.00 -0.05 -0.40 -0.04 0.97 0.48 3ixmA1 VAL 117 HG23 -0.03 0.05 -0.20 -0.04 0.95 0.73 3ixmA1 ARG 118 H 0.01 0.09 0.23 -0.55 8.46 8.23 3ixmA1 ARG 118 HA 0.00 0.24 0.54 -0.75 4.34 4.37 3ixmA1 ARG 118 HB2 0.00 -0.06 0.06 -0.04 1.90 1.86 3ixmA1 ARG 118 HB3 0.00 0.17 0.19 -0.04 1.80 2.12 3ixmA1 ARG 118 HG2 0.01 0.08 -0.02 -0.04 1.67 1.70 3ixmA1 ARG 118 HG3 0.00 -0.04 0.01 -0.04 1.67 1.60 3ixmA1 ARG 118 HD2 0.00 0.05 -0.09 -0.04 3.22 3.14 3ixmA1 ARG 118 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 3ixmA1 ARG 119 H 0.02 0.08 0.16 -0.55 8.46 8.16 3ixmA1 ARG 119 HA 0.01 0.27 0.92 -0.75 4.34 4.79 3ixmA1 ARG 119 HB2 0.03 -0.07 0.32 -0.04 1.90 2.13 3ixmA1 ARG 119 HB3 0.02 0.06 0.05 -0.04 1.80 1.88 3ixmA1 ARG 119 HG2 0.01 0.06 -0.01 -0.04 1.67 1.68 3ixmA1 ARG 119 HG3 0.01 -0.07 -0.12 -0.04 1.67 1.45 3ixmA1 ARG 119 HD2 0.00 -0.03 -0.00 -0.04 3.22 3.15 3ixmA1 ARG 119 HD3 0.01 0.16 0.06 -0.04 3.22 3.41 3ixmA1 VAL 120 H 0.01 0.65 0.09 -0.55 8.24 8.45 3ixmA1 VAL 120 HA 0.03 0.35 0.95 -0.75 4.13 4.71 3ixmA1 VAL 120 HB 0.01 0.00 -0.35 -0.04 2.12 1.75 3ixmA1 VAL 120 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.70 3ixmA1 VAL 120 HG23 0.02 0.01 -0.31 -0.04 0.95 0.63 3ixmA1 ALA 121 H 0.07 0.61 0.38 -0.55 8.40 8.91 3ixmA1 ALA 121 HA 0.04 0.07 0.76 -0.75 4.34 4.45 3ixmA1 ALA 121 HB3 0.10 0.04 -0.05 -0.04 1.41 1.46 3ixmA1 LEU 122 H 0.03 0.66 0.34 -0.55 8.37 8.86 3ixmA1 LEU 122 HA 0.02 0.20 1.03 -0.75 4.35 4.85 3ixmA1 LEU 122 HB2 0.03 -0.08 0.21 -0.04 1.64 1.76 3ixmA1 LEU 122 HB3 0.03 -0.10 0.04 -0.04 1.64 1.56 3ixmA1 LEU 122 HG 0.02 0.16 0.05 -0.04 1.64 1.83 3ixmA1 LEU 122 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.81 3ixmA1 LEU 122 HD23 0.02 0.00 -0.23 -0.04 0.89 0.64 3ixmA1 ALA 123 H 0.00 0.70 0.31 -0.55 8.40 8.87 3ixmA1 ALA 123 HA -0.00 0.36 0.90 -0.75 4.34 4.85 3ixmA1 ALA 123 HB3 -0.00 -0.01 -0.04 -0.04 1.41 1.32 3ixmA1 THR 124 H -0.03 0.59 0.32 -0.55 8.28 8.61 3ixmA1 THR 124 HA -0.19 0.20 1.09 -0.75 4.39 4.73 3ixmA1 THR 124 HB -0.60 -0.00 0.24 -0.04 4.32 3.92 3ixmA1 THR 124 HG23 0.05 0.02 -0.20 -0.04 1.22 1.05 3ixmA1 ALA 125 H -0.53 0.36 0.31 -0.55 8.40 7.99 3ixmA1 ALA 125 HA -0.08 0.03 0.89 -0.75 4.34 4.43 3ixmA1 ALA 125 HB3 -0.11 0.01 0.14 -0.04 1.41 1.41 3ixmA1 TYR 126 H -0.11 0.07 -0.08 -0.55 8.29 7.62 3ixmA1 TYR 126 HA 0.04 0.22 0.90 -0.75 4.56 4.96 3ixmA1 TYR 126 HB2 0.07 0.05 -0.04 -0.04 3.06 3.10 3ixmA1 TYR 126 HB3 0.08 -0.06 0.11 -0.04 2.98 3.07 3ixmA1 TYR 126 HD2 0.07 0.08 -0.06 -0.04 7.15 7.20 3ixmA1 TYR 126 HE2 0.09 0.00 -0.01 -0.04 6.85 6.89 3ixmA1 ILE 127 H 0.16 0.07 0.15 -0.55 8.25 8.09 3ixmA1 ILE 127 HA 0.07 0.25 0.72 -0.75 4.18 4.47 3ixmA1 ILE 127 HB 0.05 0.01 0.15 -0.04 1.89 2.06 3ixmA1 ILE 127 HG12 0.06 -0.00 0.12 -0.04 1.49 1.62 3ixmA1 ILE 127 HG13 0.05 -0.30 -0.11 -0.04 1.21 0.81 3ixmA1 ILE 127 HG23 0.05 0.05 0.01 -0.04 0.93 0.99 3ixmA1 ILE 127 HD13 0.02 0.05 0.02 -0.04 0.88 0.93 3ixmA1 ASP 128 H 0.05 0.23 0.13 -0.55 8.40 8.27 3ixmA1 ASP 128 HA 0.06 0.11 0.27 -0.75 4.63 4.31 3ixmA1 ASP 128 HB2 0.04 -0.04 0.12 -0.04 2.71 2.79 3ixmA1 ASP 128 HB3 0.04 0.09 -0.04 -0.04 2.70 2.75 3ixmA1 ASP 129 H 0.05 0.10 -0.11 -0.55 8.40 7.89 3ixmA1 ASP 129 HA 0.05 0.15 0.40 -0.75 4.63 4.47 3ixmA1 ASP 129 HB2 0.03 0.04 0.10 -0.04 2.71 2.84 3ixmA1 ASP 129 HB3 0.04 -0.05 0.03 -0.04 2.70 2.67 3ixmA1 VAL 130 H 0.06 0.07 -0.28 -0.55 8.24 7.53 3ixmA1 VAL 130 HA 0.09 0.12 0.54 -0.75 4.13 4.12 3ixmA1 VAL 130 HB 0.06 -0.00 0.13 -0.04 2.12 2.26 3ixmA1 VAL 130 HG13 -0.30 0.00 -0.07 -0.04 0.97 0.56 3ixmA1 VAL 130 HG23 -0.04 0.01 0.01 -0.04 0.95 0.89 3ixmA1 ASN 131 H 0.14 0.59 -0.08 -0.55 8.53 8.62 3ixmA1 ASN 131 HA 0.15 -0.03 0.46 -0.75 4.76 4.59 3ixmA1 ASN 131 HB2 0.09 0.14 0.00 -0.04 2.88 3.07 3ixmA1 ASN 131 HB3 0.08 0.03 -0.08 -0.04 2.79 2.78 3ixmA1 ASN 131 HD21 0.10 0.04 -0.24 -0.04 7.03 6.89 3ixmA1 ASN 131 HD22 0.08 0.01 -0.27 -0.04 7.74 7.53 3ixmA1 GLU 132 H 0.07 0.49 -0.34 -0.55 8.60 8.28 3ixmA1 GLU 132 HA 0.04 0.06 0.46 -0.75 4.29 4.11 3ixmA1 GLU 132 HB2 0.05 0.11 0.19 -0.04 2.09 2.40 3ixmA1 GLU 132 HB3 0.04 -0.01 0.03 -0.04 1.99 2.02 3ixmA1 GLU 132 HG2 0.03 0.01 0.00 -0.04 2.34 2.35 3ixmA1 GLU 132 HG3 0.04 0.02 0.01 -0.04 2.34 2.37 3ixmA1 ARG 133 H 0.11 0.40 -0.09 -0.55 8.46 8.32 3ixmA1 ARG 133 HA 0.11 0.05 0.46 -0.75 4.34 4.21 3ixmA1 ARG 133 HB2 0.27 -0.00 0.18 -0.04 1.90 2.30 3ixmA1 ARG 133 HB3 0.27 0.01 0.04 -0.04 1.80 2.08 3ixmA1 ARG 133 HG2 0.09 0.06 0.10 -0.04 1.67 1.87 3ixmA1 ARG 133 HG3 0.09 0.04 0.11 -0.04 1.67 1.86 3ixmA1 ARG 133 HD2 0.11 -0.12 -0.03 -0.04 3.22 3.14 3ixmA1 ARG 133 HD3 0.16 0.04 0.11 -0.04 3.22 3.49 3ixmA1 LEU 134 H 0.03 0.50 -0.20 -0.55 8.37 8.15 3ixmA1 LEU 134 HA -0.70 -0.00 0.44 -0.75 4.35 3.33 3ixmA1 LEU 134 HB2 -0.83 -0.09 0.05 -0.04 1.64 0.73 3ixmA1 LEU 134 HB3 -0.14 0.14 0.14 -0.04 1.64 1.74 3ixmA1 LEU 134 HG -0.15 0.09 -0.34 -0.04 1.64 1.20 3ixmA1 LEU 134 HD13 -0.61 -0.03 -0.04 -0.04 0.93 0.21 3ixmA1 LEU 134 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.79 3ixmA1 ALA 135 H -0.01 0.60 -0.10 -0.55 8.40 8.35 3ixmA1 ALA 135 HA 0.00 0.01 0.46 -0.75 4.34 4.05 3ixmA1 ALA 135 HB3 0.02 0.04 0.10 -0.04 1.41 1.52 3ixmA1 ALA 136 H 0.05 0.51 -0.24 -0.55 8.40 8.17 3ixmA1 ALA 136 HA 0.03 0.04 0.43 -0.75 4.34 4.09 3ixmA1 ALA 136 HB3 0.07 0.02 0.10 -0.04 1.41 1.56 3ixmA1 PHE 137 H 0.20 0.63 -0.06 -0.55 8.34 8.55 3ixmA1 PHE 137 HA 0.04 -0.09 0.58 -0.75 4.62 4.40 3ixmA1 PHE 137 HB2 0.12 0.08 0.20 -0.04 3.15 3.51 3ixmA1 PHE 137 HB3 -0.06 0.11 0.21 -0.04 3.06 3.28 3ixmA1 PHE 137 HD2 0.03 -0.06 -0.11 -0.04 7.28 7.10 3ixmA1 PHE 137 HE2 0.08 0.00 -0.09 -0.04 7.38 7.33 3ixmA1 PHE 137 HZ 0.09 -0.02 -0.19 -0.04 7.32 7.16 3ixmA1 LEU 138 H 0.07 0.54 -0.15 -0.55 8.37 8.28 3ixmA1 LEU 138 HA -0.19 0.03 0.35 -0.75 4.35 3.78 3ixmA1 LEU 138 HB2 0.00 0.10 0.04 -0.04 1.64 1.74 3ixmA1 LEU 138 HB3 -0.01 -0.01 -0.11 -0.04 1.64 1.46 3ixmA1 LEU 138 HG 0.12 0.06 -0.01 -0.04 1.64 1.77 3ixmA1 LEU 138 HD13 0.01 -0.03 -0.15 -0.04 0.93 0.72 3ixmA1 LEU 138 HD23 0.09 -0.02 -0.12 -0.04 0.89 0.80 3ixmA1 ALA 139 H -0.02 0.57 -0.06 -0.55 8.40 8.34 3ixmA1 ALA 139 HA -0.03 0.31 0.62 -0.75 4.34 4.49 3ixmA1 ALA 139 HB3 -0.01 0.01 0.16 -0.04 1.41 1.53 3ixmA1 GLU 140 H -0.09 0.34 -0.37 -0.55 8.60 7.94 3ixmA1 GLU 140 HA -0.05 0.03 0.40 -0.75 4.29 3.92 3ixmA1 GLU 140 HB2 -0.16 0.21 0.21 -0.04 2.09 2.31 3ixmA1 GLU 140 HB3 -0.09 -0.09 0.09 -0.04 1.99 1.86 3ixmA1 GLU 140 HG2 -0.01 -0.00 0.09 -0.04 2.34 2.38 3ixmA1 GLU 140 HG3 0.01 0.26 0.12 -0.04 2.34 2.68 3ixmA1 GLU 141 H -0.17 0.36 -0.53 -0.55 8.60 7.71 3ixmA1 GLU 141 HA -0.12 0.12 0.76 -0.75 4.29 4.30 3ixmA1 GLU 141 HB2 -0.26 0.06 0.11 -0.04 2.09 1.95 3ixmA1 GLU 141 HB3 -0.15 -0.03 0.16 -0.04 1.99 1.93 3ixmA1 GLU 141 HG2 -0.55 0.02 -0.10 -0.04 2.34 1.66 3ixmA1 GLU 141 HG3 -0.81 -0.11 -0.04 -0.04 2.34 1.35 3ixmA1 SER 142 H -0.06 0.30 -0.37 -0.55 8.46 7.79 3ixmA1 SER 142 HA -0.03 0.04 0.31 -0.75 4.49 4.06 3ixmA1 SER 142 HB2 -0.03 0.16 -0.20 -0.04 3.95 3.84 3ixmA1 SER 142 HB3 -0.02 -0.03 0.21 -0.04 3.93 4.05 3ixmA1 LEU 143 H -0.05 0.36 0.02 -0.55 8.37 8.16 3ixmA1 LEU 143 HA -0.01 0.24 0.78 -0.75 4.35 4.61 3ixmA1 LEU 143 HB2 -0.03 -0.07 -0.14 -0.04 1.64 1.37 3ixmA1 LEU 143 HB3 -0.01 -0.10 -0.12 -0.04 1.64 1.37 3ixmA1 LEU 143 HG -0.03 0.10 -0.43 -0.04 1.64 1.24 3ixmA1 LEU 143 HD13 0.00 -0.06 -0.11 -0.04 0.93 0.72 3ixmA1 LEU 143 HD23 -0.00 0.03 -0.00 -0.04 0.89 0.87 3ixmA1 VAL 144 H -0.00 0.75 0.22 -0.55 8.24 8.65 3ixmA1 VAL 144 HA -0.01 0.22 0.97 -0.75 4.13 4.56 3ixmA1 VAL 144 HB 0.00 -0.12 0.26 -0.04 2.12 2.22 3ixmA1 VAL 144 HG13 -0.00 0.00 -0.12 -0.04 0.97 0.81 3ixmA1 VAL 144 HG23 -0.00 0.05 -0.07 -0.04 0.95 0.89 3ixmA1 PRO 145 HA 0.01 0.26 0.69 -0.51 4.44 4.89 3ixmA1 PRO 145 HB2 0.01 -0.03 0.06 -0.04 2.28 2.28 3ixmA1 PRO 145 HB3 0.01 -0.03 0.08 -0.04 2.02 2.03 3ixmA1 PRO 145 HG2 0.01 -0.01 0.11 -0.04 2.03 2.10 3ixmA1 PRO 145 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 3ixmA1 PRO 145 HD2 -0.00 0.08 0.18 -0.04 3.68 3.90 3ixmA1 PRO 145 HD3 -0.01 0.31 0.04 -0.04 3.65 3.96 3ixmA1 THR 146 H 0.01 0.57 0.23 -0.55 8.28 8.54 3ixmA1 THR 146 HA -0.00 0.15 0.48 -0.75 4.39 4.27 3ixmA1 THR 146 HB -0.01 -0.02 0.03 -0.04 4.32 4.27 3ixmA1 THR 146 HG23 0.01 0.04 -0.17 -0.04 1.22 1.06 3ixmA1 GLY 147 H 0.01 0.19 0.07 -0.55 8.43 8.16 3ixmA1 GLY 147 HA2 0.01 0.04 0.28 -0.51 4.01 3.82 3ixmA1 GLY 147 HA3 -0.00 0.21 0.53 -0.51 4.01 4.24 3ixmA1 CYS 148 H 0.01 0.34 0.17 -0.55 8.50 8.48 3ixmA1 CYS 148 HA 0.02 0.28 0.91 -0.75 4.58 5.04 3ixmA1 CYS 148 HB2 0.03 0.04 -0.22 -0.04 2.97 2.78 3ixmA1 CYS 148 HB3 0.03 -0.02 -0.04 -0.04 2.97 2.90 3ixmA1 ARG 149 H 0.02 0.66 0.36 -0.55 8.46 8.94 3ixmA1 ARG 149 HA 0.01 0.14 0.71 -0.75 4.34 4.45 3ixmA1 ARG 149 HB2 0.01 0.07 -0.04 -0.04 1.90 1.91 3ixmA1 ARG 149 HB3 0.01 0.01 0.14 -0.04 1.80 1.93 3ixmA1 ARG 149 HG2 0.01 0.01 -0.04 -0.04 1.67 1.60 3ixmA1 ARG 149 HG3 0.01 0.02 -0.10 -0.04 1.67 1.55 3ixmA1 ARG 149 HD2 0.01 -0.04 0.11 -0.04 3.22 3.26 3ixmA1 ARG 149 HD3 0.01 0.06 -0.01 -0.04 3.22 3.24 3ixmA1 SER 150 H 0.01 0.25 0.13 -0.55 8.46 8.31 3ixmA1 SER 150 HA -0.01 0.26 1.11 -0.75 4.49 5.10 3ixmA1 SER 150 HB2 0.02 0.03 -0.01 -0.04 3.95 3.95 3ixmA1 SER 150 HB3 0.01 -0.07 -0.02 -0.04 3.93 3.81 3ixmA1 LEU 151 H -0.03 0.47 0.38 -0.55 8.37 8.65 3ixmA1 LEU 151 HA -0.01 0.12 0.39 -0.75 4.35 4.10 3ixmA1 LEU 151 HB2 -0.03 -0.10 0.18 -0.04 1.64 1.65 3ixmA1 LEU 151 HB3 -0.01 0.02 -0.05 -0.04 1.64 1.56 3ixmA1 LEU 151 HG -0.03 0.05 -0.03 -0.04 1.64 1.58 3ixmA1 LEU 151 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.76 3ixmA1 LEU 151 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 3ixmA1 GLY 152 H 0.00 0.01 -0.13 -0.55 8.43 7.76 3ixmA1 GLY 152 HA2 0.02 -0.02 0.18 -0.51 4.01 3.67 3ixmA1 GLY 152 HA3 0.01 0.12 0.21 -0.51 4.01 3.84 3ixmA1 ILE 153 H 0.00 -0.00 -0.15 -0.55 8.25 7.55 3ixmA1 ILE 153 HA 0.00 0.23 0.86 -0.75 4.18 4.52 3ixmA1 ILE 153 HB 0.00 -0.03 -0.08 -0.04 1.89 1.75 3ixmA1 ILE 153 HG12 -0.01 -0.12 -0.10 -0.04 1.49 1.22 3ixmA1 ILE 153 HG13 -0.00 -0.03 -0.27 -0.04 1.21 0.87 3ixmA1 ILE 153 HG23 -0.00 0.07 -0.18 -0.04 0.93 0.78 3ixmA1 ILE 153 HD13 -0.01 0.01 -0.25 -0.04 0.88 0.58 3ixmA1 THR 154 H 0.00 0.30 0.20 -0.55 8.28 8.23 3ixmA1 THR 154 HA 0.01 0.15 0.59 -0.75 4.39 4.38 3ixmA1 THR 154 HB 0.01 -0.07 0.06 -0.04 4.32 4.28 3ixmA1 THR 154 HG23 0.02 0.01 -0.14 -0.04 1.22 1.06 3ixmA1 GLY 155 H 0.00 0.12 0.09 -0.55 8.43 8.10 3ixmA1 GLY 155 HA2 0.00 0.05 0.42 -0.51 4.01 3.98 3ixmA1 GLY 155 HA3 0.00 0.17 0.64 -0.51 4.01 4.32 3ixmA1 VAL 156 H 0.00 0.21 0.16 -0.55 8.24 8.06 3ixmA1 VAL 156 HA -0.00 0.08 0.25 -0.75 4.13 3.71 3ixmA1 VAL 156 HB -0.00 0.09 -0.17 -0.04 2.12 1.99 3ixmA1 VAL 156 HG13 -0.00 0.02 0.04 -0.04 0.97 0.99 3ixmA1 VAL 156 HG23 -0.00 -0.00 0.10 -0.04 0.95 1.01 3ixmA1 GLU 157 H -0.00 0.07 -0.19 -0.55 8.60 7.94 3ixmA1 GLU 157 HA -0.00 0.12 0.41 -0.75 4.29 4.07 3ixmA1 GLU 157 HB2 0.00 -0.02 0.10 -0.04 2.09 2.13 3ixmA1 GLU 157 HB3 0.00 -0.00 0.05 -0.04 1.99 2.00 3ixmA1 GLU 157 HG2 -0.00 0.02 0.02 -0.04 2.34 2.34 3ixmA1 GLU 157 HG3 0.00 0.03 -0.02 -0.04 2.34 2.31 3ixmA1 ALA 158 H 0.00 0.20 -0.21 -0.55 8.40 7.84 3ixmA1 ALA 158 HA -0.00 0.12 0.41 -0.75 4.34 4.12 3ixmA1 ALA 158 HB3 0.00 0.04 0.03 -0.04 1.41 1.44 3ixmA1 MET 159 H -0.00 0.37 -0.25 -0.55 8.47 8.05 3ixmA1 MET 159 HA -0.01 0.01 0.28 -0.75 4.52 4.05 3ixmA1 MET 159 HB2 -0.00 0.02 0.04 -0.04 2.15 2.17 3ixmA1 MET 159 HB3 -0.00 0.03 -0.05 -0.04 2.03 1.96 3ixmA1 MET 159 HG2 -0.00 0.04 -0.16 -0.04 2.63 2.47 3ixmA1 MET 159 HG3 0.00 -0.09 -0.15 -0.04 2.56 2.28 3ixmA1 MET 159 HE3 -0.00 0.05 -0.07 -0.04 2.10 2.04 3ixmA1 ALA 160 H -0.00 0.53 -0.25 -0.55 8.40 8.13 3ixmA1 ALA 160 HA -0.00 0.00 0.46 -0.75 4.34 4.04 3ixmA1 ALA 160 HB3 -0.00 0.02 0.12 -0.04 1.41 1.50 3ixmA1 ARG 161 H -0.00 0.27 -0.48 -0.55 8.46 7.69 3ixmA1 ARG 161 HA -0.00 0.05 0.41 -0.75 4.34 4.04 3ixmA1 ARG 161 HB2 -0.00 0.09 0.16 -0.04 1.90 2.11 3ixmA1 ARG 161 HB3 -0.00 -0.08 0.01 -0.04 1.80 1.69 3ixmA1 ARG 161 HG2 -0.00 -0.04 0.05 -0.04 1.67 1.64 3ixmA1 ARG 161 HG3 -0.00 0.01 -0.00 -0.04 1.67 1.64 3ixmA1 ARG 161 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 3ixmA1 ARG 161 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 3ixmA1 VAL 162 H -0.01 0.33 -0.43 -0.55 8.24 7.58 3ixmA1 VAL 162 HA -0.01 -0.03 0.62 -0.75 4.13 3.96 3ixmA1 VAL 162 HB -0.01 0.11 0.12 -0.04 2.12 2.29 3ixmA1 VAL 162 HG13 -0.01 -0.05 -0.13 -0.04 0.97 0.74 3ixmA1 VAL 162 HG23 -0.01 0.02 0.02 -0.04 0.95 0.94 3ixmA1 ASP 163 H -0.00 0.06 0.22 -0.55 8.40 8.13 3ixmA1 ASP 163 HA -0.00 0.28 0.78 -0.75 4.63 4.93 3ixmA1 ASP 163 HB2 -0.00 -0.10 0.18 -0.04 2.71 2.74 3ixmA1 ASP 163 HB3 -0.00 0.20 -0.02 -0.04 2.70 2.84 3ixmA1 THR 164 H -0.00 0.23 0.14 -0.55 8.28 8.10 3ixmA1 THR 164 HA -0.00 0.07 0.44 -0.75 4.39 4.14 3ixmA1 THR 164 HB 0.00 0.03 0.11 -0.04 4.32 4.42 3ixmA1 THR 164 HG23 0.01 0.02 -0.24 -0.04 1.22 0.96 3ixmA1 ALA 165 H -0.00 0.15 -0.10 -0.55 8.40 7.90 3ixmA1 ALA 165 HA -0.00 0.09 0.39 -0.75 4.34 4.06 3ixmA1 ALA 165 HB3 -0.00 0.04 0.02 -0.04 1.41 1.43 3ixmA1 THR 166 H -0.00 0.12 -0.31 -0.55 8.28 7.54 3ixmA1 THR 166 HA -0.00 0.08 0.42 -0.75 4.39 4.13 3ixmA1 THR 166 HB -0.01 0.14 0.16 -0.04 4.32 4.57 3ixmA1 THR 166 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.16 3ixmA1 LEU 167 H -0.01 0.40 -0.17 -0.55 8.37 8.05 3ixmA1 LEU 167 HA -0.01 0.04 0.31 -0.75 4.35 3.93 3ixmA1 LEU 167 HB2 -0.01 0.10 0.12 -0.04 1.64 1.82 3ixmA1 LEU 167 HB3 -0.01 -0.06 -0.02 -0.04 1.64 1.51 3ixmA1 LEU 167 HG -0.01 0.07 -0.06 -0.04 1.64 1.59 3ixmA1 LEU 167 HD13 -0.01 -0.04 -0.16 -0.04 0.93 0.67 3ixmA1 LEU 167 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.67 3ixmA1 VAL 168 H -0.00 0.51 -0.03 -0.55 8.24 8.17 3ixmA1 VAL 168 HA -0.01 0.04 0.48 -0.75 4.13 3.89 3ixmA1 VAL 168 HB -0.00 0.06 0.13 -0.04 2.12 2.26 3ixmA1 VAL 168 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.74 3ixmA1 VAL 168 HG23 -0.01 0.03 -0.00 -0.04 0.95 0.94 3ixmA1 ASP 169 H -0.00 0.62 -0.11 -0.55 8.40 8.36 3ixmA1 ASP 169 HA 0.01 0.04 0.41 -0.75 4.63 4.34 3ixmA1 ASP 169 HB2 0.00 0.08 0.13 -0.04 2.71 2.88 3ixmA1 ASP 169 HB3 0.00 -0.02 -0.02 -0.04 2.70 2.63 3ixmA1 LEU 170 H -0.00 0.55 -0.19 -0.55 8.37 8.18 3ixmA1 LEU 170 HA 0.01 0.03 0.42 -0.75 4.35 4.05 3ixmA1 LEU 170 HB2 -0.01 0.08 0.06 -0.04 1.64 1.73 3ixmA1 LEU 170 HB3 -0.01 0.09 0.08 -0.04 1.64 1.77 3ixmA1 LEU 170 HG -0.00 -0.01 -0.25 -0.04 1.64 1.34 3ixmA1 LEU 170 HD13 -0.00 -0.01 -0.29 -0.04 0.93 0.59 3ixmA1 LEU 170 HD23 -0.03 -0.02 -0.17 -0.04 0.89 0.63 3ixmA1 CYS 171 H 0.00 0.48 -0.26 -0.55 8.50 8.18 3ixmA1 CYS 171 HA 0.02 -0.01 0.37 -0.75 4.58 4.21 3ixmA1 CYS 171 HB2 -0.01 0.13 0.11 -0.04 2.97 3.15 3ixmA1 CYS 171 HB3 -0.01 0.00 -0.06 -0.04 2.97 2.86 3ixmA1 VAL 172 H 0.02 0.47 -0.18 -0.55 8.24 8.00 3ixmA1 VAL 172 HA 0.09 0.08 0.39 -0.75 4.13 3.93 3ixmA1 VAL 172 HB 0.03 0.04 0.14 -0.04 2.12 2.28 3ixmA1 VAL 172 HG13 0.05 0.00 -0.13 -0.04 0.97 0.86 3ixmA1 VAL 172 HG23 0.01 0.06 -0.03 -0.04 0.95 0.95 3ixmA1 ARG 173 H 0.03 0.65 -0.08 -0.55 8.46 8.51 3ixmA1 ARG 173 HA 0.03 0.02 0.44 -0.75 4.34 4.07 3ixmA1 ARG 173 HB2 0.02 0.16 0.19 -0.04 1.90 2.23 3ixmA1 ARG 173 HB3 0.02 -0.04 -0.12 -0.04 1.80 1.62 3ixmA1 ARG 173 HG2 0.01 -0.05 -0.02 -0.04 1.67 1.57 3ixmA1 ARG 173 HG3 0.01 -0.02 0.03 -0.04 1.67 1.64 3ixmA1 ARG 173 HD2 0.01 0.36 0.02 -0.04 3.22 3.57 3ixmA1 ARG 173 HD3 0.01 -0.07 -0.04 -0.04 3.22 3.08 3ixmA1 ALA 174 H 0.05 0.50 -0.24 -0.55 8.40 8.16 3ixmA1 ALA 174 HA 0.03 -0.02 0.27 -0.75 4.34 3.87 3ixmA1 ALA 174 HB3 0.05 0.00 -0.03 -0.04 1.41 1.39 3ixmA1 PHE 175 H 0.18 0.48 -0.36 -0.55 8.34 8.09 3ixmA1 PHE 175 HA -0.01 0.07 0.41 -0.75 4.62 4.34 3ixmA1 PHE 175 HB2 -0.01 -0.04 -0.01 -0.04 3.15 3.05 3ixmA1 PHE 175 HB3 -0.01 0.06 0.07 -0.04 3.06 3.15 3ixmA1 PHE 175 HD2 -0.01 -0.07 -0.12 -0.04 7.28 7.04 3ixmA1 PHE 175 HE2 -0.01 0.11 -0.05 -0.04 7.38 7.39 3ixmA1 PHE 175 HZ -0.01 0.09 -0.00 -0.04 7.32 7.35 3ixmA1 GLU 176 H 0.08 0.62 -0.07 -0.55 8.60 8.68 3ixmA1 GLU 176 HA -0.11 0.03 0.31 -0.75 4.29 3.77 3ixmA1 GLU 176 HB2 -0.00 0.06 0.08 -0.04 2.09 2.19 3ixmA1 GLU 176 HB3 -0.02 -0.06 -0.02 -0.04 1.99 1.85 3ixmA1 GLU 176 HG2 0.04 -0.03 0.02 -0.04 2.34 2.32 3ixmA1 GLU 176 HG3 0.08 0.35 0.05 -0.04 2.34 2.77 3ixmA1 ALA 177 H -0.04 0.34 -0.49 -0.55 8.40 7.66 3ixmA1 ALA 177 HA -0.05 0.01 0.45 -0.75 4.34 3.99 3ixmA1 ALA 177 HB3 -0.02 0.00 0.03 -0.04 1.41 1.38 3ixmA1 ALA 178 H -0.17 0.39 -0.59 -0.55 8.40 7.48 3ixmA1 ALA 178 HA -0.10 0.13 0.79 -0.75 4.34 4.40 3ixmA1 ALA 178 HB3 -0.04 -0.02 -0.06 -0.04 1.41 1.25 3ixmA1 PRO 179 HA -1.01 0.19 0.34 -0.51 4.44 3.44 3ixmA1 PRO 179 HB2 -0.20 -0.01 0.02 -0.04 2.28 2.05 3ixmA1 PRO 179 HB3 -0.29 0.06 0.10 -0.04 2.02 1.84 3ixmA1 PRO 179 HG2 -0.12 -0.04 -0.01 -0.04 2.03 1.81 3ixmA1 PRO 179 HG3 -0.12 0.02 0.03 -0.04 2.03 1.92 3ixmA1 PRO 179 HD2 -0.13 0.07 -0.01 -0.04 3.68 3.58 3ixmA1 PRO 179 HD3 -0.17 0.33 -0.26 -0.04 3.65 3.51 3ixmA1 ASP 180 H -0.13 0.05 -0.48 -0.55 8.40 7.29 3ixmA1 ASP 180 HA -0.03 0.11 0.49 -0.75 4.63 4.45 3ixmA1 ASP 180 HB2 -0.02 -0.02 0.08 -0.04 2.71 2.71 3ixmA1 ASP 180 HB3 -0.04 -0.02 0.04 -0.04 2.70 2.64 3ixmA1 SER 181 H -0.07 0.36 -0.40 -0.55 8.46 7.81 3ixmA1 SER 181 HA 0.06 -0.07 0.24 -0.75 4.49 3.97 3ixmA1 SER 181 HB2 0.35 0.06 0.06 -0.04 3.95 4.38 3ixmA1 SER 181 HB3 0.15 -0.06 0.12 -0.04 3.93 4.11 3ixmA1 ASP 182 H 0.06 0.52 0.47 -0.55 8.40 8.90 3ixmA1 ASP 182 HA 0.06 0.15 0.69 -0.75 4.63 4.78 3ixmA1 ASP 182 HB2 0.02 -0.06 0.26 -0.04 2.71 2.90 3ixmA1 ASP 182 HB3 0.01 0.03 0.04 -0.04 2.70 2.73 3ixmA1 GLY 183 H 0.07 0.27 0.10 -0.55 8.43 8.33 3ixmA1 GLY 183 HA2 -0.05 0.15 0.41 -0.51 4.01 4.00 3ixmA1 GLY 183 HA3 -0.02 0.02 0.27 -0.51 4.01 3.76 3ixmA1 ILE 184 H -0.05 0.58 0.29 -0.55 8.25 8.53 3ixmA1 ILE 184 HA 0.02 0.23 0.95 -0.75 4.18 4.64 3ixmA1 ILE 184 HB -0.05 -0.04 -0.00 -0.04 1.89 1.75 3ixmA1 ILE 184 HG12 0.09 0.02 -0.19 -0.04 1.49 1.37 3ixmA1 ILE 184 HG13 -0.03 -0.01 -0.44 -0.04 1.21 0.69 3ixmA1 ILE 184 HG23 0.00 -0.04 -0.33 -0.04 0.93 0.53 3ixmA1 ILE 184 HD13 -0.08 0.00 -0.17 -0.04 0.88 0.59 3ixmA1 LEU 185 H 0.01 0.70 0.25 -0.55 8.37 8.79 3ixmA1 LEU 185 HA -0.00 0.24 1.00 -0.75 4.35 4.83 3ixmA1 LEU 185 HB2 0.02 0.05 -0.01 -0.04 1.64 1.66 3ixmA1 LEU 185 HB3 0.02 0.02 0.14 -0.04 1.64 1.78 3ixmA1 LEU 185 HG 0.04 -0.14 -0.32 -0.04 1.64 1.17 3ixmA1 LEU 185 HD13 0.05 0.06 -0.10 -0.04 0.93 0.90 3ixmA1 LEU 185 HD23 0.04 -0.00 -0.11 -0.04 0.89 0.77 3ixmA1 LEU 186 H -0.01 0.74 0.23 -0.55 8.37 8.78 3ixmA1 LEU 186 HA -0.02 0.29 0.85 -0.75 4.35 4.72 3ixmA1 LEU 186 HB2 -0.02 0.09 -0.02 -0.04 1.64 1.65 3ixmA1 LEU 186 HB3 -0.01 -0.07 0.16 -0.04 1.64 1.68 3ixmA1 LEU 186 HG -0.01 -0.19 -0.15 -0.04 1.64 1.25 3ixmA1 LEU 186 HD13 -0.03 0.06 -0.08 -0.04 0.93 0.85 3ixmA1 LEU 186 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.75 3ixmA1 SER 187 H -0.05 0.75 0.19 -0.55 8.46 8.80 3ixmA1 SER 187 HA 0.03 -0.05 0.93 -0.75 4.49 4.65 3ixmA1 SER 187 HB2 0.09 0.12 -0.16 -0.04 3.95 3.95 3ixmA1 SER 187 HB3 0.05 0.01 0.16 -0.04 3.93 4.11 3ixmA1 CYS 188 H -0.04 0.19 -0.14 -0.55 8.50 7.97 3ixmA1 CYS 188 HA -0.20 0.05 0.68 -0.75 4.58 4.35 3ixmA1 CYS 188 HB2 -0.05 -0.01 -0.07 -0.04 2.97 2.81 3ixmA1 CYS 188 HB3 -0.05 0.05 -0.00 -0.04 2.97 2.92 3ixmA1 GLY 189 H -0.12 0.15 -0.10 -0.55 8.43 7.81 3ixmA1 GLY 189 HA2 0.05 -0.05 0.40 -0.51 4.01 3.90 3ixmA1 GLY 189 HA3 0.09 0.03 0.32 -0.51 4.01 3.94 3ixmA1 GLY 190 H 0.03 0.08 0.26 -0.55 8.43 8.24 3ixmA1 GLY 190 HA2 0.01 -0.03 0.37 -0.51 4.01 3.86 3ixmA1 GLY 190 HA3 0.01 0.14 0.46 -0.51 4.01 4.11 3ixmA1 LEU 191 H -0.00 0.39 -0.10 -0.55 8.37 8.11 3ixmA1 LEU 191 HA -0.01 0.27 0.86 -0.75 4.35 4.72 3ixmA1 LEU 191 HB2 -0.02 -0.02 -0.08 -0.04 1.64 1.48 3ixmA1 LEU 191 HB3 -0.02 0.01 -0.02 -0.04 1.64 1.57 3ixmA1 LEU 191 HG -0.02 0.01 -0.35 -0.04 1.64 1.24 3ixmA1 LEU 191 HD13 -0.03 -0.03 -0.11 -0.04 0.93 0.72 3ixmA1 LEU 191 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.85 3ixmA1 LEU 192 H -0.01 0.29 0.08 -0.55 8.37 8.17 3ixmA1 LEU 192 HA -0.03 0.02 0.60 -0.75 4.35 4.19 3ixmA1 LEU 192 HB2 -0.02 0.10 0.15 -0.04 1.64 1.83 3ixmA1 LEU 192 HB3 -0.03 -0.05 -0.01 -0.04 1.64 1.51 3ixmA1 LEU 192 HG -0.05 -0.03 -0.04 -0.04 1.64 1.48 3ixmA1 LEU 192 HD13 -0.03 0.00 -0.25 -0.04 0.93 0.61 3ixmA1 LEU 192 HD23 -0.02 0.04 -0.01 -0.04 0.89 0.86 3ixmA1 THR 193 H -0.03 0.08 0.18 -0.55 8.28 7.96 3ixmA1 THR 193 HA -0.00 0.27 0.70 -0.75 4.39 4.60 3ixmA1 THR 193 HB 0.01 0.04 0.00 -0.04 4.32 4.33 3ixmA1 THR 193 HG23 -0.00 0.04 -0.24 -0.04 1.22 0.97 3ixmA1 LEU 194 H -0.05 0.04 0.05 -0.55 8.37 7.87 3ixmA1 LEU 194 HA 0.02 0.10 0.25 -0.75 4.35 3.97 3ixmA1 LEU 194 HB2 -0.17 -0.05 0.12 -0.04 1.64 1.50 3ixmA1 LEU 194 HB3 -0.41 0.18 -0.04 -0.04 1.64 1.33 3ixmA1 LEU 194 HG -0.20 -0.18 0.07 -0.04 1.64 1.28 3ixmA1 LEU 194 HD13 -0.62 0.03 -0.04 -0.04 0.93 0.26 3ixmA1 LEU 194 HD23 -0.19 0.03 0.02 -0.04 0.89 0.72 3ixmA1 ASP 195 H 0.05 0.05 -0.12 -0.55 8.40 7.83 3ixmA1 ASP 195 HA 0.16 0.19 0.41 -0.75 4.63 4.64 3ixmA1 ASP 195 HB2 0.04 -0.08 0.02 -0.04 2.71 2.65 3ixmA1 ASP 195 HB3 0.04 0.04 -0.02 -0.04 2.70 2.72 3ixmA1 ALA 196 H 0.03 0.17 -0.40 -0.55 8.40 7.65 3ixmA1 ALA 196 HA 0.01 0.05 0.48 -0.75 4.34 4.12 3ixmA1 ALA 196 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 3ixmA1 ILE 197 H 0.05 0.38 -0.24 -0.55 8.25 7.89 3ixmA1 ILE 197 HA -0.02 -0.02 0.22 -0.75 4.18 3.60 3ixmA1 ILE 197 HB 0.09 0.24 0.11 -0.04 1.89 2.29 3ixmA1 ILE 197 HG12 -0.00 -0.09 -0.08 -0.04 1.49 1.28 3ixmA1 ILE 197 HG13 0.04 0.13 -0.00 -0.04 1.21 1.34 3ixmA1 ILE 197 HG23 -0.08 -0.02 -0.07 -0.04 0.93 0.72 3ixmA1 ILE 197 HD13 0.12 -0.02 0.01 -0.04 0.88 0.95 3ixmA1 PRO 198 HA -0.04 0.02 0.52 -0.51 4.44 4.44 3ixmA1 PRO 198 HB2 -0.04 0.07 -0.04 -0.04 2.28 2.23 3ixmA1 PRO 198 HB3 -0.03 -0.12 -0.02 -0.04 2.02 1.80 3ixmA1 PRO 198 HG2 -0.01 0.06 0.06 -0.04 2.03 2.11 3ixmA1 PRO 198 HG3 -0.03 0.42 0.19 -0.04 2.03 2.56 3ixmA1 PRO 198 HD2 0.08 0.12 -0.10 -0.04 3.68 3.74 3ixmA1 PRO 198 HD3 0.11 0.09 0.02 -0.04 3.65 3.83 3ixmA1 GLU 199 H -0.01 0.29 -0.31 -0.55 8.60 8.02 3ixmA1 GLU 199 HA -0.03 0.07 0.52 -0.75 4.29 4.09 3ixmA1 GLU 199 HB2 -0.01 0.07 0.11 -0.04 2.09 2.23 3ixmA1 GLU 199 HB3 -0.01 0.05 0.11 -0.04 1.99 2.10 3ixmA1 GLU 199 HG2 -0.02 0.00 -0.11 -0.04 2.34 2.18 3ixmA1 GLU 199 HG3 -0.02 0.02 0.04 -0.04 2.34 2.34 3ixmA1 VAL 200 H -0.03 0.64 -0.02 -0.55 8.24 8.28 3ixmA1 VAL 200 HA -0.05 0.03 0.46 -0.75 4.13 3.82 3ixmA1 VAL 200 HB -0.05 0.06 0.09 -0.04 2.12 2.18 3ixmA1 VAL 200 HG13 -0.09 0.01 -0.20 -0.04 0.97 0.65 3ixmA1 VAL 200 HG23 -0.02 0.01 0.04 -0.04 0.95 0.94 3ixmA1 GLU 201 H -0.06 0.43 -0.15 -0.55 8.60 8.27 3ixmA1 GLU 201 HA -0.12 0.20 0.42 -0.75 4.29 4.04 3ixmA1 GLU 201 HB2 -0.07 0.02 0.16 -0.04 2.09 2.16 3ixmA1 GLU 201 HB3 -0.08 -0.01 -0.02 -0.04 1.99 1.84 3ixmA1 GLU 201 HG2 -0.11 0.25 0.14 -0.04 2.34 2.58 3ixmA1 GLU 201 HG3 -0.09 0.14 0.13 -0.04 2.34 2.48 3ixmA1 ARG 202 H -0.05 0.45 -0.21 -0.55 8.46 8.10 3ixmA1 ARG 202 HA -0.05 0.04 0.54 -0.75 4.34 4.12 3ixmA1 ARG 202 HB2 -0.04 0.09 0.18 -0.04 1.90 2.09 3ixmA1 ARG 202 HB3 -0.03 0.05 0.17 -0.04 1.80 1.94 3ixmA1 ARG 202 HG2 -0.03 0.02 -0.10 -0.04 1.67 1.53 3ixmA1 ARG 202 HG3 -0.03 -0.03 0.04 -0.04 1.67 1.61 3ixmA1 ARG 202 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.12 3ixmA1 ARG 202 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.11 3ixmA1 ARG 203 H -0.05 0.53 -0.04 -0.55 8.46 8.36 3ixmA1 ARG 203 HA -0.03 0.02 0.36 -0.75 4.34 3.94 3ixmA1 ARG 203 HB2 -0.04 0.03 0.12 -0.04 1.90 1.97 3ixmA1 ARG 203 HB3 -0.02 -0.04 0.01 -0.04 1.80 1.71 3ixmA1 ARG 203 HG2 -0.02 -0.03 0.02 -0.04 1.67 1.60 3ixmA1 ARG 203 HG3 -0.02 0.14 0.07 -0.04 1.67 1.82 3ixmA1 ARG 203 HD2 -0.01 -0.06 -0.03 -0.04 3.22 3.07 3ixmA1 ARG 203 HD3 -0.01 -0.06 -0.09 -0.04 3.22 3.02 3ixmA1 LEU 204 H -0.10 0.38 -0.25 -0.55 8.37 7.85 3ixmA1 LEU 204 HA -0.10 0.22 0.97 -0.75 4.35 4.68 3ixmA1 LEU 204 HB2 -0.30 0.05 -0.00 -0.04 1.64 1.35 3ixmA1 LEU 204 HB3 -0.65 0.01 -0.04 -0.04 1.64 0.92 3ixmA1 LEU 204 HG -0.10 -0.08 -0.17 -0.04 1.64 1.25 3ixmA1 LEU 204 HD13 -0.24 -0.03 -0.17 -0.04 0.93 0.45 3ixmA1 LEU 204 HD23 0.05 0.03 -0.09 -0.04 0.89 0.83 3ixmA1 GLY 205 H -0.11 0.45 -0.03 -0.55 8.43 8.19 3ixmA1 GLY 205 HA2 -0.08 0.03 0.35 -0.51 4.01 3.79 3ixmA1 GLY 205 HA3 -0.07 0.03 0.48 -0.51 4.01 3.94 3ixmA1 VAL 206 H -0.18 0.16 -0.04 -0.55 8.24 7.62 3ixmA1 VAL 206 HA -0.12 0.24 0.72 -0.75 4.13 4.22 3ixmA1 VAL 206 HB -0.48 0.02 -0.42 -0.04 2.12 1.20 3ixmA1 VAL 206 HG13 -0.37 -0.03 -0.29 -0.04 0.97 0.23 3ixmA1 VAL 206 HG23 -0.10 0.09 -0.17 -0.04 0.95 0.73 3ixmA1 PRO 207 HA -0.11 -0.04 0.45 -0.51 4.44 4.23 3ixmA1 PRO 207 HB2 -0.12 -0.04 -0.00 -0.04 2.28 2.07 3ixmA1 PRO 207 HB3 -0.10 0.01 0.11 -0.04 2.02 2.00 3ixmA1 PRO 207 HG2 -0.07 -0.07 0.11 -0.04 2.03 1.95 3ixmA1 PRO 207 HG3 -0.06 0.21 0.12 -0.04 2.03 2.26 3ixmA1 PRO 207 HD2 -0.07 0.41 0.35 -0.04 3.68 4.33 3ixmA1 PRO 207 HD3 -0.07 0.17 0.23 -0.04 3.65 3.94 3ixmA1 VAL 208 H -0.14 0.08 0.22 -0.55 8.24 7.86 3ixmA1 VAL 208 HA -0.09 0.29 1.03 -0.75 4.13 4.61 3ixmA1 VAL 208 HB -0.10 -0.07 0.11 -0.04 2.12 2.02 3ixmA1 VAL 208 HG13 -0.05 -0.04 -0.27 -0.04 0.97 0.57 3ixmA1 VAL 208 HG23 -0.09 0.03 -0.17 -0.04 0.95 0.69 3ixmA1 VAL 209 H -0.08 0.73 0.33 -0.55 8.24 8.68 3ixmA1 VAL 209 HA -0.21 0.13 0.86 -0.75 4.13 4.16 3ixmA1 VAL 209 HB -0.04 0.00 0.13 -0.04 2.12 2.17 3ixmA1 VAL 209 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.73 3ixmA1 VAL 209 HG23 -0.15 0.03 -0.29 -0.04 0.95 0.50 3ixmA1 SER 210 H -0.04 0.23 0.09 -0.55 8.46 8.19 3ixmA1 SER 210 HA 0.03 0.42 1.08 -0.75 4.49 5.27 3ixmA1 SER 210 HB2 0.03 0.07 -0.00 -0.04 3.95 4.01 3ixmA1 SER 210 HB3 0.10 -0.01 0.07 -0.04 3.93 4.06 3ixmA1 SER 211 H 0.07 0.50 0.28 -0.55 8.46 8.76 3ixmA1 SER 211 HA 0.14 0.13 0.10 -0.75 4.49 4.10 3ixmA1 SER 211 HB2 0.16 -0.01 0.00 -0.04 3.95 4.06 3ixmA1 SER 211 HB3 0.13 0.12 0.04 -0.04 3.93 4.17 3ixmA1 SER 212 H 0.11 0.04 0.00 -0.55 8.46 8.06 3ixmA1 SER 212 HA 0.14 0.03 0.41 -0.75 4.49 4.32 3ixmA1 SER 212 HB2 0.10 -0.17 0.13 -0.04 3.95 3.96 3ixmA1 SER 212 HB3 0.10 0.03 0.12 -0.04 3.93 4.14 3ixmA1 PRO 213 HA 0.12 0.07 0.63 -0.51 4.44 4.76 3ixmA1 PRO 213 HB2 0.37 0.10 0.04 -0.04 2.28 2.75 3ixmA1 PRO 213 HB3 -0.04 0.07 0.06 -0.04 2.02 2.08 3ixmA1 PRO 213 HG2 0.07 -0.01 -0.06 -0.04 2.03 1.99 3ixmA1 PRO 213 HG3 -0.03 -0.05 -0.20 -0.04 2.03 1.70 3ixmA1 PRO 213 HD2 0.12 0.02 -0.30 -0.04 3.68 3.48 3ixmA1 PRO 213 HD3 0.08 0.02 0.00 -0.04 3.65 3.71 3ixmA1 ALA 214 H 0.29 0.68 -0.14 -0.55 8.40 8.69 3ixmA1 ALA 214 HA 0.58 0.05 0.38 -0.75 4.34 4.60 3ixmA1 ALA 214 HB3 0.24 0.02 -0.09 -0.04 1.41 1.54 3ixmA1 GLY 215 H 0.24 0.41 -0.27 -0.55 8.43 8.26 3ixmA1 GLY 215 HA2 0.14 -0.05 0.28 -0.51 4.01 3.87 3ixmA1 GLY 215 HA3 0.07 -0.01 0.27 -0.51 4.01 3.83 3ixmA1 PHE 216 H 0.37 0.39 -0.11 -0.55 8.34 8.44 3ixmA1 PHE 216 HA -0.02 0.05 0.38 -0.75 4.62 4.27 3ixmA1 PHE 216 HB2 0.07 0.06 0.16 -0.04 3.15 3.40 3ixmA1 PHE 216 HB3 0.20 0.06 -0.12 -0.04 3.06 3.16 3ixmA1 PHE 216 HD2 -0.42 0.16 -0.07 -0.04 7.28 6.91 3ixmA1 PHE 216 HE2 -0.63 -0.00 -0.22 -0.04 7.38 6.49 3ixmA1 PHE 216 HZ -0.24 0.18 -0.17 -0.04 7.32 7.05 3ixmA1 TRP 217 H 0.54 0.49 -0.12 -0.55 7.97 8.34 3ixmA1 TRP 217 HA 0.28 0.06 0.33 -0.75 4.62 4.54 3ixmA1 TRP 217 HB2 0.15 -0.03 0.05 -0.04 3.23 3.36 3ixmA1 TRP 217 HB3 0.36 0.03 0.15 -0.04 3.23 3.73 3ixmA1 TRP 217 HD1 0.34 0.01 -0.02 -0.04 7.22 7.51 3ixmA1 TRP 217 HE1 0.19 0.10 -0.05 -0.04 10.20 10.40 3ixmA1 TRP 217 HE3 0.21 0.11 0.04 -0.04 7.59 7.92 3ixmA1 TRP 217 HZ2 0.09 0.07 -0.06 -0.04 7.44 7.50 3ixmA1 TRP 217 HZ3 0.10 0.02 -0.10 -0.04 7.13 7.11 3ixmA1 TRP 217 HH2 0.07 0.11 -0.29 -0.04 7.19 7.04 3ixmA1 ASP 218 H 0.33 0.54 -0.21 -0.55 8.40 8.52 3ixmA1 ASP 218 HA -0.68 0.06 0.35 -0.75 4.63 3.60 3ixmA1 ASP 218 HB2 0.22 0.03 0.07 -0.04 2.71 2.98 3ixmA1 ASP 218 HB3 0.13 0.05 0.09 -0.04 2.70 2.94 3ixmA1 ALA 219 H -0.02 0.48 -0.21 -0.55 8.40 8.10 3ixmA1 ALA 219 HA -0.08 0.02 0.41 -0.75 4.34 3.94 3ixmA1 ALA 219 HB3 -0.05 0.01 -0.02 -0.04 1.41 1.31 3ixmA1 VAL 220 H -0.11 0.53 -0.21 -0.55 8.24 7.91 3ixmA1 VAL 220 HA -0.16 0.06 0.42 -0.75 4.13 3.69 3ixmA1 VAL 220 HB -0.39 0.07 0.07 -0.04 2.12 1.82 3ixmA1 VAL 220 HG13 -0.28 -0.00 -0.15 -0.04 0.97 0.49 3ixmA1 VAL 220 HG23 -0.62 0.01 -0.06 -0.04 0.95 0.24 3ixmA1 ARG 221 H -0.32 0.55 -0.15 -0.55 8.46 7.99 3ixmA1 ARG 221 HA -0.18 0.01 0.43 -0.75 4.34 3.85 3ixmA1 ARG 221 HB2 -0.56 0.04 0.16 -0.04 1.90 1.50 3ixmA1 ARG 221 HB3 -0.31 -0.02 -0.05 -0.04 1.80 1.38 3ixmA1 ARG 221 HG2 -0.24 -0.01 0.01 -0.04 1.67 1.39 3ixmA1 ARG 221 HG3 -0.78 0.09 0.01 -0.04 1.67 0.95 3ixmA1 ARG 221 HD2 -0.16 0.01 -0.03 -0.04 3.22 3.00 3ixmA1 ARG 221 HD3 -1.18 -0.04 -0.08 -0.04 3.22 1.88 3ixmA1 LEU 222 H -0.18 0.53 -0.18 -0.55 8.37 8.00 3ixmA1 LEU 222 HA -0.10 0.01 0.36 -0.75 4.35 3.87 3ixmA1 LEU 222 HB2 -0.11 0.18 0.15 -0.04 1.64 1.82 3ixmA1 LEU 222 HB3 -0.08 0.07 -0.11 -0.04 1.64 1.48 3ixmA1 LEU 222 HG -0.07 -0.07 -0.09 -0.04 1.64 1.37 3ixmA1 LEU 222 HD13 -0.05 -0.00 -0.31 -0.04 0.93 0.53 3ixmA1 LEU 222 HD23 -0.05 0.00 -0.01 -0.04 0.89 0.79 3ixmA1 ALA 223 H -0.10 0.41 -0.33 -0.55 8.40 7.83 3ixmA1 ALA 223 HA -0.06 0.09 0.42 -0.75 4.34 4.03 3ixmA1 ALA 223 HB3 -0.09 -0.00 0.00 -0.04 1.41 1.29 3ixmA1 GLY 224 H -0.08 0.35 -0.67 -0.55 8.43 7.47 3ixmA1 GLY 224 HA2 -0.05 0.03 0.31 -0.51 4.01 3.78 3ixmA1 GLY 224 HA3 -0.04 0.02 0.18 -0.51 4.01 3.66 3ixmA1 GLY 225 H -0.06 0.15 -0.31 -0.55 8.43 7.67 3ixmA1 GLY 225 HA2 -0.03 0.15 0.63 -0.51 4.01 4.25 3ixmA1 GLY 225 HA3 -0.04 0.00 0.28 -0.51 4.01 3.74 3ixmA1 GLY 226 H -0.02 0.10 -0.20 -0.55 8.43 7.76 3ixmA1 GLY 226 HA2 0.02 0.02 0.21 -0.51 4.01 3.74 3ixmA1 GLY 226 HA3 0.01 0.11 0.49 -0.51 4.01 4.12 3ixmA1 ALA 227 H 0.01 0.02 -0.32 -0.55 8.40 7.57 3ixmA1 ALA 227 HA 0.08 0.04 0.45 -0.75 4.34 4.16 3ixmA1 ALA 227 HB3 0.08 0.01 -0.04 -0.04 1.41 1.43 3ixmA1 LYS 228 H 0.12 0.10 0.15 -0.55 8.42 8.23 3ixmA1 LYS 228 HA 0.21 0.12 0.74 -0.75 4.32 4.64 3ixmA1 LYS 228 HB2 0.09 -0.08 0.07 -0.04 1.87 1.91 3ixmA1 LYS 228 HB3 0.11 0.14 0.01 -0.04 1.79 2.01 3ixmA1 LYS 228 HG2 0.08 0.04 0.01 -0.04 1.46 1.55 3ixmA1 LYS 228 HG3 0.08 -0.05 0.02 -0.04 1.46 1.46 3ixmA1 LYS 228 HD2 0.12 0.03 -0.00 -0.04 1.69 1.80 3ixmA1 LYS 228 HD3 0.14 0.03 -0.08 -0.04 1.68 1.73 3ixmA1 LYS 228 HE2 0.07 0.08 -0.04 -0.04 2.99 3.07 3ixmA1 LYS 228 HE3 0.07 -0.06 -0.01 -0.04 2.99 2.96 3ixmA1 ALA 229 H 0.22 0.11 0.10 -0.55 8.40 8.29 3ixmA1 ALA 229 HA -0.53 0.19 0.56 -0.75 4.34 3.80 3ixmA1 ALA 229 HB3 -0.13 -0.00 0.07 -0.04 1.41 1.31 3ixmA1 ARG 230 H -0.17 0.39 0.31 -0.55 8.46 8.43 3ixmA1 ARG 230 HA 0.02 0.07 0.52 -0.75 4.34 4.20 3ixmA1 ARG 230 HB2 0.20 -0.13 0.03 -0.04 1.90 1.96 3ixmA1 ARG 230 HB3 0.08 0.00 0.11 -0.04 1.80 1.95 3ixmA1 ARG 230 HG2 -0.06 0.15 0.17 -0.04 1.67 1.90 3ixmA1 ARG 230 HG3 -0.02 0.13 0.14 -0.04 1.67 1.88 3ixmA1 PRO 231 HA 0.03 0.07 0.51 -0.51 4.44 4.53 3ixmA1 PRO 231 HB2 -0.04 -0.03 0.01 -0.04 2.28 2.18 3ixmA1 PRO 231 HB3 0.00 0.10 0.11 -0.04 2.02 2.20 3ixmA1 PRO 231 HG2 -0.04 -0.02 0.05 -0.04 2.03 1.98 3ixmA1 PRO 231 HG3 -0.01 0.04 0.07 -0.04 2.03 2.10 3ixmA1 PRO 231 HD2 0.01 0.04 0.24 -0.04 3.68 3.92 3ixmA1 PRO 231 HD3 0.02 0.23 0.19 -0.04 3.65 4.05 3ixmA1 GLY 232 H -0.06 0.11 0.13 -0.55 8.43 8.06 3ixmA1 GLY 232 HA2 -0.16 0.00 0.30 -0.51 4.01 3.64 3ixmA1 GLY 232 HA3 -0.35 0.20 0.59 -0.51 4.01 3.94 3ixmA1 TYR 233 H 0.03 0.18 -0.11 -0.55 8.29 7.84 3ixmA1 TYR 233 HA 0.03 0.24 0.90 -0.75 4.56 4.98 3ixmA1 TYR 233 HB2 0.14 0.10 -0.02 -0.04 3.06 3.23 3ixmA1 TYR 233 HB3 0.17 -0.10 0.15 -0.04 2.98 3.16 3ixmA1 TYR 233 HD2 -0.02 0.18 -0.27 -0.04 7.15 7.00 3ixmA1 TYR 233 HE2 -0.05 -0.02 -0.17 -0.04 6.85 6.57 3ixmA1 GLY 234 H 0.00 0.08 -0.17 -0.55 8.43 7.80 3ixmA1 GLY 234 HA2 -0.05 0.09 0.22 -0.51 4.01 3.77 3ixmA1 GLY 234 HA3 -0.07 0.17 0.46 -0.51 4.01 4.05 3ixmA1 ARG 235 H -0.12 0.18 0.14 -0.55 8.46 8.10 3ixmA1 ARG 235 HA -0.06 0.08 0.16 -0.75 4.34 3.77 3ixmA1 ARG 235 HB2 -0.12 -0.03 0.15 -0.04 1.90 1.86 3ixmA1 ARG 235 HB3 -0.08 0.14 -0.01 -0.04 1.80 1.81 3ixmA1 ARG 235 HG2 -0.05 0.10 -0.01 -0.04 1.67 1.67 3ixmA1 ARG 235 HG3 -0.06 -0.12 -0.01 -0.04 1.67 1.44 3ixmA1 ARG 235 HD2 -0.06 0.06 -0.05 -0.04 3.22 3.12 3ixmA1 ARG 235 HD3 -0.09 -0.11 0.02 -0.04 3.22 3.00 3ixmA1 LEU 236 H -0.32 0.06 -0.02 -0.55 8.37 7.55 3ixmA1 LEU 236 HA -0.27 0.16 0.33 -0.75 4.35 3.82 3ixmA1 LEU 236 HB2 -0.52 0.04 0.07 -0.04 1.64 1.19 3ixmA1 LEU 236 HB3 -1.03 -0.08 0.08 -0.04 1.64 0.57 3ixmA1 LEU 236 HG -1.33 0.02 -0.26 -0.04 1.64 0.03 3ixmA1 LEU 236 HD13 -0.77 0.05 0.02 -0.04 0.93 0.18 3ixmA1 LEU 236 HD23 -0.99 -0.02 -0.01 -0.04 0.89 -0.18 3ixmA1 PHE 237 H -0.38 0.05 -0.36 -0.55 8.34 7.10 3ixmA1 PHE 237 HA -0.07 0.14 0.37 -0.75 4.62 4.30 3ixmA1 PHE 237 HB2 0.00 -0.02 -0.15 -0.04 3.15 2.94 3ixmA1 PHE 237 HB3 0.02 0.07 -0.05 -0.04 3.06 3.06 3ixmA1 PHE 237 HD2 -0.21 0.15 -0.08 -0.04 7.28 7.10 3ixmA1 PHE 237 HE2 -0.22 -0.05 -0.06 -0.04 7.38 7.01 3ixmA1 PHE 237 HZ -0.03 -0.15 -0.35 -0.04 7.32 6.74 3ixmA1 ASP 238 H 0.05 0.44 -0.12 -0.55 8.40 8.22 3ixmA1 ASP 238 HA 0.08 0.05 0.57 -0.75 4.63 4.57 3ixmA1 ASP 238 HB2 -0.00 0.04 0.03 -0.04 2.71 2.74 3ixmA1 ASP 238 HB3 0.02 0.01 -0.04 -0.04 2.70 2.65 3ixmA1 GLU 239 H 0.02 0.55 -0.32 -0.55 8.60 8.31 3ixmA1 GLU 239 HA 0.06 0.08 0.14 -0.75 4.29 3.82