============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TRP 2 1.040 9.801 -29.562 46.893 -99.200 -91.000 TRP6 2 1.020 12.062 -30.288 47.173 -99.200 -91.000 TRP 9 1.040 15.058 -40.409 44.164 -99.200 -91.000 TRP6 9 1.020 16.980 -41.523 43.283 -99.200 -91.000 PHE 16 1.000 19.880 -48.127 40.493 -99.200 -91.000 PHE 20 1.000 18.334 -53.630 42.482 -99.200 -91.000 PHE 21 1.000 13.481 -57.602 36.686 -99.200 -91.000 PHE 23 1.000 23.058 -58.448 32.072 -99.200 -91.000 TYR 34 0.840 23.745 -76.752 27.102 -99.200 -91.000 TYR 48 0.840 11.199 -76.307 27.559 -99.200 -91.000 PHE 58 1.000 5.952 -67.785 39.463 -99.200 -91.000 PHE 63 1.000 2.228 -56.361 35.083 -99.200 -91.000 TRP 69 1.040 0.416 -66.027 46.801 -99.200 -91.000 TRP6 69 1.020 2.733 -66.514 46.546 -99.200 -91.000 PHE 73 1.000 5.733 -67.427 52.300 -99.200 -91.000 PHE 98 1.000 7.507 -59.310 30.362 -99.200 -91.000 TYR 155 0.840 4.398 -55.895 38.216 -99.200 -91.000 TYR 172 0.840 -4.912 -45.520 45.222 -99.200 -91.000 TYR 174 0.840 -3.979 -35.579 44.417 -99.200 -91.000 TYR 176 0.840 -9.498 -46.521 46.496 -99.200 -91.000 TYR 179 0.840 -13.149 -36.778 41.961 -99.200 -91.000 TYR 196 0.840 6.371 -42.049 23.167 -99.200 -91.000 PHE 200 1.000 12.627 -41.919 20.733 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dhwE1 MET 6 HA 0.03 0.05 0.19 -0.75 4.52 4.04 3dhwE1 MET 6 HB2 0.07 -0.11 -0.01 -0.04 2.15 2.06 3dhwE1 MET 6 HB3 0.12 -0.07 0.08 -0.04 2.03 2.12 3dhwE1 MET 6 HG2 0.02 0.03 0.04 -0.04 2.63 2.68 3dhwE1 MET 6 HG3 0.03 0.01 0.03 -0.04 2.56 2.60 3dhwE1 MET 6 HE3 0.10 -0.01 0.05 -0.04 2.10 2.21 3dhwE1 TRP 7 H 0.34 0.18 0.11 -0.55 7.97 8.06 3dhwE1 TRP 7 HA 0.03 0.11 0.35 -0.75 4.62 4.36 3dhwE1 TRP 7 HB2 0.03 -0.02 0.13 -0.04 3.23 3.33 3dhwE1 TRP 7 HB3 0.04 0.02 -0.05 -0.04 3.23 3.20 3dhwE1 TRP 7 HD1 0.02 -0.01 0.07 -0.04 7.22 7.25 3dhwE1 TRP 7 HE1 0.01 0.03 0.01 -0.04 10.20 10.22 3dhwE1 TRP 7 HE3 0.03 -0.07 0.02 -0.04 7.59 7.53 3dhwE1 TRP 7 HZ2 0.00 0.02 0.00 -0.04 7.44 7.43 3dhwE1 TRP 7 HZ3 -0.01 0.01 -0.00 -0.04 7.13 7.09 3dhwE1 TRP 7 HH2 -0.01 0.02 -0.00 -0.04 7.19 7.16 3dhwE1 LEU 8 H 0.24 0.09 -0.19 -0.55 8.37 7.97 3dhwE1 LEU 8 HA 0.18 0.08 0.20 -0.75 4.35 4.05 3dhwE1 LEU 8 HB2 0.12 -0.05 0.04 -0.04 1.64 1.72 3dhwE1 LEU 8 HB3 0.13 0.06 -0.04 -0.04 1.64 1.76 3dhwE1 LEU 8 HG 0.15 -0.07 0.06 -0.04 1.64 1.73 3dhwE1 LEU 8 HD13 0.11 0.02 0.00 -0.04 0.93 1.02 3dhwE1 LEU 8 HD23 0.11 0.02 0.00 -0.04 0.89 0.98 3dhwE1 LEU 9 H 0.11 0.18 -0.30 -0.55 8.37 7.81 3dhwE1 LEU 9 HA 0.09 0.04 0.37 -0.75 4.35 4.09 3dhwE1 LEU 9 HB2 0.05 0.24 0.12 -0.04 1.64 2.02 3dhwE1 LEU 9 HB3 0.05 0.01 -0.03 -0.04 1.64 1.63 3dhwE1 LEU 9 HG 0.05 -0.09 0.01 -0.04 1.64 1.57 3dhwE1 LEU 9 HD13 0.02 0.05 -0.01 -0.04 0.93 0.95 3dhwE1 LEU 9 HD23 0.05 -0.00 -0.05 -0.04 0.89 0.85 3dhwE1 VAL 10 H 0.09 0.37 -0.13 -0.55 8.24 8.03 3dhwE1 VAL 10 HA 0.09 0.04 0.33 -0.75 4.13 3.83 3dhwE1 VAL 10 HB 0.03 0.04 0.12 -0.04 2.12 2.27 3dhwE1 VAL 10 HG13 0.02 -0.00 -0.10 -0.04 0.97 0.85 3dhwE1 VAL 10 HG23 -0.03 0.04 0.02 -0.04 0.95 0.94 3dhwE1 ARG 11 H 0.22 0.73 -0.03 -0.55 8.46 8.83 3dhwE1 ARG 11 HA 0.33 0.03 0.44 -0.75 4.34 4.39 3dhwE1 ARG 11 HB2 0.24 0.09 0.10 -0.04 1.90 2.28 3dhwE1 ARG 11 HB3 0.25 -0.05 -0.00 -0.04 1.80 1.96 3dhwE1 ARG 11 HG2 0.40 -0.03 0.03 -0.04 1.67 2.04 3dhwE1 ARG 11 HG3 0.47 0.09 0.12 -0.04 1.67 2.32 3dhwE1 ARG 11 HD2 0.43 -0.02 -0.03 -0.04 3.22 3.56 3dhwE1 ARG 11 HD3 0.33 -0.09 -0.25 -0.04 3.22 3.16 3dhwE1 GLY 12 H 0.17 0.51 -0.27 -0.55 8.43 8.28 3dhwE1 GLY 12 HA2 0.09 -0.06 0.44 -0.51 4.01 3.97 3dhwE1 GLY 12 HA3 0.10 0.14 0.30 -0.51 4.01 4.04 3dhwE1 VAL 13 H 0.14 0.47 -0.12 -0.55 8.24 8.18 3dhwE1 VAL 13 HA 0.08 0.01 0.37 -0.75 4.13 3.83 3dhwE1 VAL 13 HB 0.14 0.15 0.17 -0.04 2.12 2.54 3dhwE1 VAL 13 HG13 0.11 -0.01 -0.06 -0.04 0.97 0.97 3dhwE1 VAL 13 HG23 0.08 0.09 0.04 -0.04 0.95 1.11 3dhwE1 TRP 14 H 0.33 0.46 -0.33 -0.55 7.97 7.89 3dhwE1 TRP 14 HA 0.06 0.02 0.43 -0.75 4.62 4.38 3dhwE1 TRP 14 HB2 0.06 -0.00 0.13 -0.04 3.23 3.38 3dhwE1 TRP 14 HB3 0.07 0.54 0.24 -0.04 3.23 4.04 3dhwE1 TRP 14 HD1 0.06 0.04 0.04 -0.04 7.22 7.32 3dhwE1 TRP 14 HE1 0.02 -0.03 -0.03 -0.04 10.20 10.13 3dhwE1 TRP 14 HE3 0.06 0.01 0.11 -0.04 7.59 7.74 3dhwE1 TRP 14 HZ2 -0.02 0.00 -0.02 -0.04 7.44 7.36 3dhwE1 TRP 14 HZ3 0.08 0.01 0.01 -0.04 7.13 7.20 3dhwE1 TRP 14 HH2 -0.05 0.02 -0.01 -0.04 7.19 7.11 3dhwE1 GLU 15 H -0.04 0.31 -0.33 -0.55 8.60 7.99 3dhwE1 GLU 15 HA -0.54 -0.02 0.48 -0.75 4.29 3.45 3dhwE1 GLU 15 HB2 -0.04 0.46 0.31 -0.04 2.09 2.77 3dhwE1 GLU 15 HB3 -0.10 -0.18 0.12 -0.04 1.99 1.78 3dhwE1 GLU 15 HG2 -0.19 -0.05 0.07 -0.04 2.34 2.13 3dhwE1 GLU 15 HG3 -0.05 0.29 0.16 -0.04 2.34 2.70 3dhwE1 THR 16 H -0.04 0.44 -0.24 -0.55 8.28 7.89 3dhwE1 THR 16 HA -0.01 -0.03 0.34 -0.75 4.39 3.93 3dhwE1 THR 16 HB 0.04 0.30 0.19 -0.04 4.32 4.81 3dhwE1 THR 16 HG23 0.04 -0.01 -0.04 -0.04 1.22 1.17 3dhwE1 LEU 17 H -0.05 0.42 -0.22 -0.55 8.37 7.97 3dhwE1 LEU 17 HA 0.05 0.03 0.45 -0.75 4.35 4.13 3dhwE1 LEU 17 HB2 -0.12 0.21 0.14 -0.04 1.64 1.83 3dhwE1 LEU 17 HB3 0.23 -0.06 0.02 -0.04 1.64 1.80 3dhwE1 LEU 17 HG 0.22 0.06 0.10 -0.04 1.64 1.98 3dhwE1 LEU 17 HD13 0.56 -0.00 0.03 -0.04 0.93 1.48 3dhwE1 LEU 17 HD23 0.12 -0.01 0.03 -0.04 0.89 0.99 3dhwE1 ALA 18 H -0.29 0.33 -0.32 -0.55 8.40 7.57 3dhwE1 ALA 18 HA -0.01 -0.01 0.38 -0.75 4.34 3.94 3dhwE1 ALA 18 HB3 -0.20 0.06 0.13 -0.04 1.41 1.35 3dhwE1 MET 19 H -0.02 0.33 -0.41 -0.55 8.47 7.82 3dhwE1 MET 19 HA 0.05 -0.00 0.39 -0.75 4.52 4.21 3dhwE1 MET 19 HB2 0.03 0.29 0.18 -0.04 2.15 2.60 3dhwE1 MET 19 HB3 0.06 -0.05 -0.03 -0.04 2.03 1.97 3dhwE1 MET 19 HG2 0.01 -0.05 0.17 -0.04 2.63 2.72 3dhwE1 MET 19 HG3 0.04 -0.02 0.05 -0.04 2.56 2.59 3dhwE1 MET 19 HE3 -0.04 -0.05 -0.23 -0.04 2.10 1.74 3dhwE1 THR 20 H 0.01 0.37 -0.06 -0.55 8.28 8.05 3dhwE1 THR 20 HA -0.07 0.02 0.49 -0.75 4.39 4.08 3dhwE1 THR 20 HB -0.11 0.13 0.20 -0.04 4.32 4.49 3dhwE1 THR 20 HG23 -0.21 -0.01 -0.03 -0.04 1.22 0.92 3dhwE1 PHE 21 H 0.08 0.58 -0.13 -0.55 8.34 8.32 3dhwE1 PHE 21 HA -0.48 -0.03 0.36 -0.75 4.62 3.72 3dhwE1 PHE 21 HB2 -0.10 0.13 0.19 -0.04 3.15 3.33 3dhwE1 PHE 21 HB3 -0.47 -0.04 0.03 -0.04 3.06 2.54 3dhwE1 PHE 21 HD2 -0.17 0.07 -0.09 -0.04 7.28 7.05 3dhwE1 PHE 21 HE2 0.04 -0.00 -0.03 -0.04 7.38 7.34 3dhwE1 PHE 21 HZ 0.06 0.00 -0.02 -0.04 7.32 7.32 3dhwE1 VAL 22 H 0.03 0.32 -0.61 -0.55 8.24 7.43 3dhwE1 VAL 22 HA 0.45 -0.01 0.19 -0.75 4.13 4.00 3dhwE1 VAL 22 HB 0.17 0.45 0.22 -0.04 2.12 2.92 3dhwE1 VAL 22 HG13 0.42 -0.01 -0.17 -0.04 0.97 1.17 3dhwE1 VAL 22 HG23 0.12 0.02 0.11 -0.04 0.95 1.17 3dhwE1 SER 23 H -0.11 0.38 -0.21 -0.55 8.46 7.97 3dhwE1 SER 23 HA -1.69 -0.01 0.36 -0.75 4.49 2.39 3dhwE1 SER 23 HB2 -0.27 0.24 0.21 -0.04 3.95 4.08 3dhwE1 SER 23 HB3 -0.41 -0.09 0.08 -0.04 3.93 3.46 3dhwE1 GLY 24 H -0.43 0.39 -0.17 -0.55 8.43 7.68 3dhwE1 GLY 24 HA2 -0.22 -0.05 0.28 -0.51 4.01 3.51 3dhwE1 GLY 24 HA3 -0.38 0.05 0.31 -0.51 4.01 3.48 3dhwE1 PHE 25 H -0.45 0.61 -0.21 -0.55 8.34 7.75 3dhwE1 PHE 25 HA 0.06 -0.01 0.46 -0.75 4.62 4.38 3dhwE1 PHE 25 HB2 0.17 0.22 0.10 -0.04 3.15 3.60 3dhwE1 PHE 25 HB3 0.10 -0.07 -0.00 -0.04 3.06 3.05 3dhwE1 PHE 25 HD2 0.10 -0.03 -0.09 -0.04 7.28 7.21 3dhwE1 PHE 25 HE2 0.13 -0.05 -0.10 -0.04 7.38 7.32 3dhwE1 PHE 25 HZ 0.09 -0.06 -0.03 -0.04 7.32 7.28 3dhwE1 PHE 26 H -0.04 0.38 -0.12 -0.55 8.34 8.01 3dhwE1 PHE 26 HA 0.08 0.19 1.21 -0.75 4.62 5.35 3dhwE1 PHE 26 HB2 0.02 -0.02 0.02 -0.04 3.15 3.12 3dhwE1 PHE 26 HB3 0.06 0.00 -0.01 -0.04 3.06 3.07 3dhwE1 PHE 26 HD2 0.04 0.10 -0.23 -0.04 7.28 7.15 3dhwE1 PHE 26 HE2 0.02 -0.02 -0.27 -0.04 7.38 7.07 3dhwE1 PHE 26 HZ 0.03 -0.02 -0.08 -0.04 7.32 7.21 3dhwE1 GLY 27 H -0.65 1.02 0.27 -0.55 8.43 8.53 3dhwE1 GLY 27 HA2 -0.02 0.05 0.32 -0.51 4.01 3.85 3dhwE1 GLY 27 HA3 -0.20 0.03 0.36 -0.51 4.01 3.69 3dhwE1 PHE 28 H 0.22 0.17 0.01 -0.55 8.34 8.20 3dhwE1 PHE 28 HA -0.03 0.02 0.64 -0.75 4.62 4.49 3dhwE1 PHE 28 HB2 -0.06 0.08 0.11 -0.04 3.15 3.24 3dhwE1 PHE 28 HB3 -0.02 0.04 -0.03 -0.04 3.06 3.00 3dhwE1 PHE 28 HD2 -0.07 -0.01 0.02 -0.04 7.28 7.18 3dhwE1 PHE 28 HE2 -0.05 0.01 -0.02 -0.04 7.38 7.28 3dhwE1 PHE 28 HZ -0.04 0.01 -0.03 -0.04 7.32 7.22 3dhwE1 VAL 29 H 0.13 0.17 -0.46 -0.55 8.24 7.53 3dhwE1 VAL 29 HA 0.10 0.05 0.38 -0.75 4.13 3.91 3dhwE1 VAL 29 HB 0.15 0.53 0.19 -0.04 2.12 2.95 3dhwE1 VAL 29 HG13 0.08 -0.03 -0.05 -0.04 0.97 0.93 3dhwE1 VAL 29 HG23 0.12 -0.03 0.04 -0.04 0.95 1.04 3dhwE1 ILE 30 H 0.14 0.30 -0.02 -0.55 8.25 8.11 3dhwE1 ILE 30 HA 0.04 0.26 1.21 -0.75 4.18 4.94 3dhwE1 ILE 30 HB 0.02 -0.04 0.08 -0.04 1.89 1.91 3dhwE1 ILE 30 HG12 0.20 -0.04 0.18 -0.04 1.49 1.78 3dhwE1 ILE 30 HG13 0.17 0.09 -0.05 -0.04 1.21 1.38 3dhwE1 ILE 30 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.82 3dhwE1 ILE 30 HD13 -0.00 -0.03 -0.08 -0.04 0.88 0.73 3dhwE1 GLY 31 H 0.07 0.67 0.16 -0.55 8.43 8.79 3dhwE1 GLY 31 HA2 0.04 0.07 0.50 -0.51 4.01 4.11 3dhwE1 GLY 31 HA3 0.02 -0.03 0.37 -0.51 4.01 3.86 3dhwE1 LEU 32 H -0.09 0.42 0.11 -0.55 8.37 8.26 3dhwE1 LEU 32 HA -0.09 -0.01 0.36 -0.75 4.35 3.85 3dhwE1 LEU 32 HB2 -0.09 0.24 0.07 -0.04 1.64 1.83 3dhwE1 LEU 32 HB3 -0.11 -0.07 0.04 -0.04 1.64 1.46 3dhwE1 LEU 32 HG -0.29 0.14 0.07 -0.04 1.64 1.51 3dhwE1 LEU 32 HD13 -0.73 -0.00 0.02 -0.04 0.93 0.18 3dhwE1 LEU 32 HD23 -0.24 -0.02 -0.05 -0.04 0.89 0.55 3dhwE1 PRO 33 HA -0.01 -0.03 0.41 -0.51 4.44 4.30 3dhwE1 PRO 33 HB2 -0.00 0.16 -0.08 -0.04 2.28 2.32 3dhwE1 PRO 33 HB3 -0.00 -0.06 0.12 -0.04 2.02 2.04 3dhwE1 PRO 33 HG2 0.02 0.15 0.20 -0.04 2.03 2.35 3dhwE1 PRO 33 HG3 0.01 -0.03 0.07 -0.04 2.03 2.04 3dhwE1 PRO 33 HD2 0.01 -0.07 -1.41 -0.04 3.68 2.17 3dhwE1 PRO 33 HD3 -0.00 0.23 -0.25 -0.04 3.65 3.59 3dhwE1 VAL 34 H -0.02 0.45 -1.01 -0.55 8.24 7.12 3dhwE1 VAL 34 HA 0.00 0.06 0.79 -0.75 4.13 4.23 3dhwE1 VAL 34 HB -0.00 -0.11 0.13 -0.04 2.12 2.09 3dhwE1 VAL 34 HG13 -0.02 0.06 -0.06 -0.04 0.97 0.91 3dhwE1 VAL 34 HG23 -0.01 0.02 0.03 -0.04 0.95 0.95 3dhwE1 GLY 35 H -0.02 1.48 0.27 -0.55 8.43 9.62 3dhwE1 GLY 35 HA2 -0.01 0.04 0.58 -0.51 4.01 4.12 3dhwE1 GLY 35 HA3 -0.02 0.08 0.34 -0.51 4.01 3.91 3dhwE1 VAL 36 H 0.01 0.27 -0.27 -0.55 8.24 7.71 3dhwE1 VAL 36 HA 0.06 0.03 0.36 -0.75 4.13 3.83 3dhwE1 VAL 36 HB 0.02 0.14 0.00 -0.04 2.12 2.25 3dhwE1 VAL 36 HG13 0.05 -0.01 -0.05 -0.04 0.97 0.92 3dhwE1 VAL 36 HG23 -0.02 0.01 0.03 -0.04 0.95 0.93 3dhwE1 LEU 37 H 0.04 0.30 -0.75 -0.55 8.37 7.42 3dhwE1 LEU 37 HA 0.11 -0.01 0.31 -0.75 4.35 4.00 3dhwE1 LEU 37 HB2 0.06 0.21 0.09 -0.04 1.64 1.97 3dhwE1 LEU 37 HB3 0.13 -0.07 -0.06 -0.04 1.64 1.60 3dhwE1 LEU 37 HG 0.02 -0.08 0.16 -0.04 1.64 1.70 3dhwE1 LEU 37 HD13 0.03 0.01 -0.03 -0.04 0.93 0.89 3dhwE1 LEU 37 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.77 3dhwE1 LEU 38 H 0.07 0.42 -0.25 -0.55 8.37 8.06 3dhwE1 LEU 38 HA 0.04 0.05 0.43 -0.75 4.35 4.12 3dhwE1 LEU 38 HB2 0.04 0.01 0.12 -0.04 1.64 1.76 3dhwE1 LEU 38 HB3 0.08 0.08 0.12 -0.04 1.64 1.88 3dhwE1 LEU 38 HG 0.02 -0.04 -0.30 -0.04 1.64 1.29 3dhwE1 LEU 38 HD13 -0.00 0.00 -0.12 -0.04 0.93 0.77 3dhwE1 LEU 38 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.85 3dhwE1 TYR 39 H 0.20 0.22 -0.19 -0.55 8.29 7.97 3dhwE1 TYR 39 HA 0.01 0.02 0.33 -0.75 4.56 4.17 3dhwE1 TYR 39 HB2 0.01 -0.00 0.11 -0.04 3.06 3.13 3dhwE1 TYR 39 HB3 0.02 0.09 0.09 -0.04 2.98 3.13 3dhwE1 TYR 39 HD2 0.01 0.02 -0.07 -0.04 7.15 7.06 3dhwE1 TYR 39 HE2 0.00 0.01 -0.03 -0.04 6.85 6.79 3dhwE1 VAL 40 H 0.17 0.83 -0.15 -0.55 8.24 8.54 3dhwE1 VAL 40 HA 0.13 -0.07 0.26 -0.75 4.13 3.69 3dhwE1 VAL 40 HB 0.17 0.03 0.16 -0.04 2.12 2.45 3dhwE1 VAL 40 HG13 0.25 -0.04 -0.16 -0.04 0.97 0.97 3dhwE1 VAL 40 HG23 0.10 0.08 -0.11 -0.04 0.95 0.98 3dhwE1 THR 41 H 0.08 0.59 -0.26 -0.55 8.28 8.14 3dhwE1 THR 41 HA -0.33 -0.10 0.16 -0.75 4.39 3.37 3dhwE1 THR 41 HB -0.22 -0.10 0.06 -0.04 4.32 4.02 3dhwE1 THR 41 HG23 0.04 0.11 0.01 -0.04 1.22 1.34 3dhwE1 ARG 42 H -0.08 0.33 -0.60 -0.55 8.46 7.56 3dhwE1 ARG 42 HA -0.10 0.05 0.60 -0.75 4.34 4.13 3dhwE1 ARG 42 HB2 -0.16 0.11 0.12 -0.04 1.90 1.93 3dhwE1 ARG 42 HB3 -0.13 0.01 0.15 -0.04 1.80 1.78 3dhwE1 ARG 42 HG2 -0.09 -0.31 -0.04 -0.04 1.67 1.20 3dhwE1 ARG 42 HG3 -0.09 0.03 0.08 -0.04 1.67 1.65 3dhwE1 ARG 42 HD2 -0.10 -0.01 0.05 -0.04 3.22 3.12 3dhwE1 ARG 42 HD3 -0.13 0.10 0.05 -0.04 3.22 3.20 3dhwE1 PRO 43 HA -0.03 0.34 0.89 -0.51 4.44 5.14 3dhwE1 PRO 43 HB2 -0.03 -0.01 -0.01 -0.04 2.28 2.18 3dhwE1 PRO 43 HB3 -0.07 0.03 0.02 -0.04 2.02 1.96 3dhwE1 PRO 43 HG2 -0.05 -0.11 0.18 -0.04 2.03 2.00 3dhwE1 PRO 43 HG3 -0.07 0.05 0.10 -0.04 2.03 2.07 3dhwE1 PRO 43 HD2 -0.08 -0.02 0.33 -0.04 3.68 3.87 3dhwE1 PRO 43 HD3 -0.13 0.55 0.34 -0.04 3.65 4.37 3dhwE1 GLY 44 H -0.05 0.10 0.13 -0.55 8.43 8.07 3dhwE1 GLY 44 HA2 -0.02 0.08 0.49 -0.51 4.01 4.05 3dhwE1 GLY 44 HA3 -0.03 -0.02 0.32 -0.51 4.01 3.77 3dhwE1 GLN 45 H -0.05 -0.03 -0.19 -0.55 8.47 7.65 3dhwE1 GLN 45 HA -0.03 0.29 1.08 -0.75 4.36 4.95 3dhwE1 GLN 45 HB2 -0.05 -0.01 -0.00 -0.04 2.15 2.05 3dhwE1 GLN 45 HB3 -0.09 -0.07 0.12 -0.04 2.02 1.95 3dhwE1 GLN 45 HG2 -0.05 0.04 -0.24 -0.04 2.40 2.11 3dhwE1 GLN 45 HG3 -0.03 0.02 -0.07 -0.04 2.39 2.27 3dhwE1 GLN 45 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.88 3dhwE1 GLN 45 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.60 3dhwE1 ILE 46 H -0.10 0.07 0.04 -0.55 8.25 7.71 3dhwE1 ILE 46 HA 0.01 0.13 0.56 -0.75 4.18 4.13 3dhwE1 ILE 46 HB -0.16 -0.05 0.09 -0.04 1.89 1.73 3dhwE1 ILE 46 HG12 0.13 -0.00 0.07 -0.04 1.49 1.65 3dhwE1 ILE 46 HG13 0.46 -0.04 -0.02 -0.04 1.21 1.57 3dhwE1 ILE 46 HG23 -0.10 -0.01 -0.01 -0.04 0.93 0.76 3dhwE1 ILE 46 HD13 0.17 -0.01 -0.25 -0.04 0.88 0.75 3dhwE1 ILE 47 H -0.01 0.37 -0.06 -0.55 8.25 8.01 3dhwE1 ILE 47 HA 0.03 0.07 0.40 -0.75 4.18 3.92 3dhwE1 ILE 47 HB 0.06 -0.44 0.20 -0.04 1.89 1.67 3dhwE1 ILE 47 HG12 0.07 -0.06 -0.34 -0.04 1.49 1.12 3dhwE1 ILE 47 HG13 0.07 0.38 -0.04 -0.04 1.21 1.58 3dhwE1 ILE 47 HG23 0.05 0.12 0.04 -0.04 0.93 1.10 3dhwE1 ILE 47 HD13 0.10 -0.04 -0.06 -0.04 0.88 0.84 3dhwE1 ALA 48 H 0.07 0.07 0.10 -0.55 8.40 8.09 3dhwE1 ALA 48 HA 0.14 -0.48 0.43 -0.75 4.34 3.67 3dhwE1 ALA 48 HB3 0.04 0.21 0.11 -0.04 1.41 1.74 3dhwE1 ASN 49 H 0.03 0.32 -1.00 -0.55 8.53 7.32 3dhwE1 ASN 49 HA 0.02 0.11 0.39 -0.75 4.76 4.52 3dhwE1 ASN 49 HB2 0.01 -0.01 0.08 -0.04 2.88 2.92 3dhwE1 ASN 49 HB3 0.01 0.31 0.05 -0.04 2.79 3.12 3dhwE1 ASN 49 HD21 0.01 0.01 -0.09 -0.04 7.03 6.91 3dhwE1 ASN 49 HD22 0.01 0.01 -0.04 -0.04 7.74 7.67 3dhwE1 ALA 50 H 0.03 -0.06 -0.40 -0.55 8.40 7.43 3dhwE1 ALA 50 HA 0.02 0.28 0.74 -0.75 4.34 4.63 3dhwE1 ALA 50 HB3 0.02 0.02 0.08 -0.04 1.41 1.50 3dhwE1 LYS 51 H 0.03 0.29 -0.43 -0.55 8.42 7.75 3dhwE1 LYS 51 HA 0.04 0.10 0.29 -0.75 4.32 4.00 3dhwE1 LYS 51 HB2 0.02 -0.02 0.12 -0.04 1.87 1.94 3dhwE1 LYS 51 HB3 0.02 0.04 -0.17 -0.04 1.79 1.63 3dhwE1 LYS 51 HG2 0.01 0.50 0.05 -0.04 1.46 1.98 3dhwE1 LYS 51 HG3 0.01 -0.12 -0.19 -0.04 1.46 1.12 3dhwE1 LYS 51 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.60 3dhwE1 LYS 51 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 3dhwE1 LYS 51 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 3dhwE1 LYS 51 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.88 3dhwE1 LEU 52 H 0.04 -0.13 -0.97 -0.55 8.37 6.76 3dhwE1 LEU 52 HA 0.01 0.14 0.50 -0.75 4.35 4.24 3dhwE1 LEU 52 HB2 0.05 -0.23 0.02 -0.04 1.64 1.43 3dhwE1 LEU 52 HB3 0.03 0.07 -0.01 -0.04 1.64 1.69 3dhwE1 LEU 52 HG 0.02 0.33 -0.09 -0.04 1.64 1.86 3dhwE1 LEU 52 HD13 0.02 -0.00 0.02 -0.04 0.93 0.93 3dhwE1 LEU 52 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 3dhwE1 TYR 53 H 0.14 0.06 0.00 -0.55 8.29 7.94 3dhwE1 TYR 53 HA 0.01 0.11 0.53 -0.75 4.56 4.46 3dhwE1 TYR 53 HB2 0.00 0.15 0.02 -0.04 3.06 3.20 3dhwE1 TYR 53 HB3 0.00 0.02 0.04 -0.04 2.98 3.00 3dhwE1 TYR 53 HD2 0.01 0.01 -0.32 -0.04 7.15 6.80 3dhwE1 TYR 53 HE2 0.01 0.04 -0.05 -0.04 6.85 6.80 3dhwE1 ARG 54 H 0.09 0.09 -0.37 -0.55 8.46 7.72 3dhwE1 ARG 54 HA 0.03 0.06 0.28 -0.75 4.34 3.96 3dhwE1 ARG 54 HB2 0.02 0.21 0.12 -0.04 1.90 2.22 3dhwE1 ARG 54 HB3 0.01 0.00 -0.02 -0.04 1.80 1.75 3dhwE1 ARG 54 HG2 0.07 0.01 0.02 -0.04 1.67 1.74 3dhwE1 ARG 54 HG3 0.08 -0.03 0.05 -0.04 1.67 1.72 3dhwE1 ARG 54 HD2 0.02 0.01 0.05 -0.04 3.22 3.27 3dhwE1 ARG 54 HD3 0.02 0.01 0.00 -0.04 3.22 3.21 3dhwE1 THR 55 H -0.04 0.37 -0.17 -0.55 8.28 7.89 3dhwE1 THR 55 HA -0.04 0.05 0.31 -0.75 4.39 3.96 3dhwE1 THR 55 HB -0.02 -0.02 0.06 -0.04 4.32 4.30 3dhwE1 THR 55 HG23 -0.01 0.08 0.06 -0.04 1.22 1.31 3dhwE1 VAL 56 H -0.14 0.46 -0.16 -0.55 8.24 7.85 3dhwE1 VAL 56 HA -0.07 0.03 0.25 -0.75 4.13 3.58 3dhwE1 VAL 56 HB -0.30 0.07 0.18 -0.04 2.12 2.03 3dhwE1 VAL 56 HG13 -0.11 -0.01 -0.15 -0.04 0.97 0.67 3dhwE1 VAL 56 HG23 -0.05 0.05 0.06 -0.04 0.95 0.96 3dhwE1 SER 57 H -0.47 0.63 -0.06 -0.55 8.46 8.02 3dhwE1 SER 57 HA -0.16 0.02 0.42 -0.75 4.49 4.02 3dhwE1 SER 57 HB2 -0.06 -0.04 0.06 -0.04 3.95 3.87 3dhwE1 SER 57 HB3 -0.87 0.04 0.10 -0.04 3.93 3.16 3dhwE1 ALA 58 H -0.11 0.56 -0.27 -0.55 8.40 8.04 3dhwE1 ALA 58 HA -0.02 -0.03 0.19 -0.75 4.34 3.73 3dhwE1 ALA 58 HB3 -0.03 0.01 0.13 -0.04 1.41 1.48 3dhwE1 ILE 59 H -0.02 0.57 -0.11 -0.55 8.25 8.14 3dhwE1 ILE 59 HA -0.01 0.03 0.41 -0.75 4.18 3.86 3dhwE1 ILE 59 HB 0.15 -0.03 0.04 -0.04 1.89 2.01 3dhwE1 ILE 59 HG12 -0.01 0.27 0.21 -0.04 1.49 1.92 3dhwE1 ILE 59 HG13 0.05 -0.01 0.11 -0.04 1.21 1.31 3dhwE1 ILE 59 HG23 0.00 0.00 0.05 -0.04 0.93 0.94 3dhwE1 ILE 59 HD13 0.02 -0.03 0.00 -0.04 0.88 0.83 3dhwE1 VAL 60 H 0.03 0.44 -0.10 -0.55 8.24 8.06 3dhwE1 VAL 60 HA 0.18 0.01 0.39 -0.75 4.13 3.96 3dhwE1 VAL 60 HB 0.01 0.08 0.18 -0.04 2.12 2.35 3dhwE1 VAL 60 HG13 0.04 -0.06 -0.05 -0.04 0.97 0.87 3dhwE1 VAL 60 HG23 -0.01 0.02 0.08 -0.04 0.95 0.99 3dhwE1 ASN 61 H 0.03 0.78 -0.10 -0.55 8.53 8.69 3dhwE1 ASN 61 HA 0.06 -0.03 0.31 -0.75 4.76 4.34 3dhwE1 ASN 61 HB2 0.03 -0.01 0.05 -0.04 2.88 2.91 3dhwE1 ASN 61 HB3 0.01 0.13 0.09 -0.04 2.79 2.98 3dhwE1 ASN 61 HD21 0.02 -0.05 -0.05 -0.04 7.03 6.91 3dhwE1 ASN 61 HD22 0.01 0.01 -0.06 -0.04 7.74 7.66 3dhwE1 ILE 62 H 0.01 0.47 -0.25 -0.55 8.25 7.92 3dhwE1 ILE 62 HA -0.06 -0.01 0.43 -0.75 4.18 3.78 3dhwE1 ILE 62 HB -0.18 -0.09 0.06 -0.04 1.89 1.64 3dhwE1 ILE 62 HG12 -0.13 0.20 0.28 -0.04 1.49 1.80 3dhwE1 ILE 62 HG13 -0.41 0.08 -0.13 -0.04 1.21 0.70 3dhwE1 ILE 62 HG23 -0.07 0.17 0.08 -0.04 0.93 1.06 3dhwE1 ILE 62 HD13 -0.46 -0.04 -0.03 -0.04 0.88 0.30 3dhwE1 PHE 63 H 0.16 0.47 -0.10 -0.55 8.34 8.32 3dhwE1 PHE 63 HA -0.09 -0.02 0.42 -0.75 4.62 4.18 3dhwE1 PHE 63 HB2 -0.03 0.09 0.19 -0.04 3.15 3.36 3dhwE1 PHE 63 HB3 -0.05 0.02 -0.02 -0.04 3.06 2.98 3dhwE1 PHE 63 HD2 -0.09 0.14 -0.01 -0.04 7.28 7.28 3dhwE1 PHE 63 HE2 -0.12 -0.04 -0.03 -0.04 7.38 7.15 3dhwE1 PHE 63 HZ -0.10 -0.03 -0.02 -0.04 7.32 7.13 3dhwE1 ARG 64 H 0.14 0.43 -0.18 -0.55 8.46 8.29 3dhwE1 ARG 64 HA 0.11 0.03 0.34 -0.75 4.34 4.07 3dhwE1 ARG 64 HB2 0.09 0.13 0.07 -0.04 1.90 2.15 3dhwE1 ARG 64 HB3 0.11 -0.07 -0.04 -0.04 1.80 1.77 3dhwE1 ARG 64 HG2 0.22 -0.07 -0.07 -0.04 1.67 1.71 3dhwE1 ARG 64 HG3 0.14 0.12 -0.09 -0.04 1.67 1.79 3dhwE1 ARG 64 HD2 0.13 -0.05 -0.05 -0.04 3.22 3.22 3dhwE1 ARG 64 HD3 0.10 0.00 -0.02 -0.04 3.22 3.26 3dhwE1 SER 65 H 0.03 0.30 -0.39 -0.55 8.46 7.85 3dhwE1 SER 65 HA 0.01 -0.07 0.33 -0.75 4.49 4.00 3dhwE1 SER 65 HB2 -0.05 0.28 0.17 -0.04 3.95 4.31 3dhwE1 SER 65 HB3 -0.03 -0.14 0.03 -0.04 3.93 3.75 3dhwE1 ILE 66 H -0.03 0.31 -0.30 -0.55 8.25 7.67 3dhwE1 ILE 66 HA -0.06 -0.06 0.44 -0.75 4.18 3.75 3dhwE1 ILE 66 HB -0.03 0.26 0.18 -0.04 1.89 2.26 3dhwE1 ILE 66 HG12 -0.24 -0.10 -0.00 -0.04 1.49 1.10 3dhwE1 ILE 66 HG13 -0.18 0.03 0.03 -0.04 1.21 1.04 3dhwE1 ILE 66 HG23 -0.05 -0.01 -0.27 -0.04 0.93 0.56 3dhwE1 ILE 66 HD13 -0.46 -0.04 -0.02 -0.04 0.88 0.32 3dhwE1 PRO 67 HA 0.07 0.15 0.44 -0.51 4.44 4.60 3dhwE1 PRO 67 HB2 0.01 -0.21 0.07 -0.04 2.28 2.11 3dhwE1 PRO 67 HB3 -0.02 -0.02 0.15 -0.04 2.02 2.09 3dhwE1 PRO 67 HG2 -0.02 -0.01 0.11 -0.04 2.03 2.06 3dhwE1 PRO 67 HG3 -0.02 0.15 0.12 -0.04 2.03 2.24 3dhwE1 PRO 67 HD2 -0.03 -0.01 0.19 -0.04 3.68 3.80 3dhwE1 PRO 67 HD3 -0.03 0.35 0.34 -0.04 3.65 4.26 3dhwE1 PHE 68 H 0.16 0.15 0.17 -0.55 8.34 8.27 3dhwE1 PHE 68 HA -0.20 0.21 0.37 -0.75 4.62 4.24 3dhwE1 PHE 68 HB2 -0.33 -0.09 0.19 -0.04 3.15 2.87 3dhwE1 PHE 68 HB3 -0.71 0.03 -0.03 -0.04 3.06 2.30 3dhwE1 PHE 68 HD2 -0.59 -0.00 0.04 -0.04 7.28 6.69 3dhwE1 PHE 68 HE2 -0.21 0.06 -0.01 -0.04 7.38 7.18 3dhwE1 PHE 68 HZ -0.22 -0.01 -0.05 -0.04 7.32 7.01 3dhwE1 ILE 69 H 0.05 0.06 -0.11 -0.55 8.25 7.70 3dhwE1 ILE 69 HA 0.07 0.14 0.30 -0.75 4.18 3.94 3dhwE1 ILE 69 HB 0.02 -0.02 0.09 -0.04 1.89 1.93 3dhwE1 ILE 69 HG12 -0.02 -0.04 0.09 -0.04 1.49 1.48 3dhwE1 ILE 69 HG13 -0.02 0.08 0.03 -0.04 1.21 1.25 3dhwE1 ILE 69 HG23 0.01 0.03 -0.03 -0.04 0.93 0.89 3dhwE1 ILE 69 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.73 3dhwE1 ILE 70 H 0.04 0.10 -0.08 -0.55 8.25 7.77 3dhwE1 ILE 70 HA 0.08 0.02 0.34 -0.75 4.18 3.87 3dhwE1 ILE 70 HB 0.03 -0.02 0.08 -0.04 1.89 1.94 3dhwE1 ILE 70 HG12 0.05 0.04 -0.11 -0.04 1.49 1.43 3dhwE1 ILE 70 HG13 0.08 -0.04 0.07 -0.04 1.21 1.28 3dhwE1 ILE 70 HG23 0.01 0.02 -0.13 -0.04 0.93 0.78 3dhwE1 ILE 70 HD13 0.01 0.02 -0.01 -0.04 0.88 0.85 3dhwE1 LEU 71 H 0.09 0.26 -0.63 -0.55 8.37 7.55 3dhwE1 LEU 71 HA 0.08 0.03 0.41 -0.75 4.35 4.12 3dhwE1 LEU 71 HB2 0.09 0.42 0.01 -0.04 1.64 2.12 3dhwE1 LEU 71 HB3 0.17 0.21 0.03 -0.04 1.64 2.01 3dhwE1 LEU 71 HG 0.11 -0.06 -0.06 -0.04 1.64 1.59 3dhwE1 LEU 71 HD13 0.10 0.02 -0.05 -0.04 0.93 0.95 3dhwE1 LEU 71 HD23 0.10 -0.04 -0.24 -0.04 0.89 0.67 3dhwE1 LEU 72 H 0.15 0.36 -0.23 -0.55 8.37 8.11 3dhwE1 LEU 72 HA 0.15 0.12 0.65 -0.75 4.35 4.52 3dhwE1 LEU 72 HB2 0.10 0.14 0.17 -0.04 1.64 2.02 3dhwE1 LEU 72 HB3 0.07 -0.07 -0.03 -0.04 1.64 1.57 3dhwE1 LEU 72 HG 0.23 0.13 -0.01 -0.04 1.64 1.95 3dhwE1 LEU 72 HD13 0.12 -0.03 -0.03 -0.04 0.93 0.95 3dhwE1 LEU 72 HD23 0.03 -0.00 -0.10 -0.04 0.89 0.78 3dhwE1 VAL 73 H 0.12 0.31 -0.01 -0.55 8.24 8.11 3dhwE1 VAL 73 HA 0.06 0.05 0.28 -0.75 4.13 3.77 3dhwE1 VAL 73 HB 0.06 -0.01 0.09 -0.04 2.12 2.22 3dhwE1 VAL 73 HG13 0.14 -0.00 0.13 -0.04 0.97 1.19 3dhwE1 VAL 73 HG23 0.05 0.01 -0.04 -0.04 0.95 0.93 3dhwE1 TRP 74 H 0.32 0.45 -0.15 -0.55 7.97 8.05 3dhwE1 TRP 74 HA 0.05 -0.02 0.29 -0.75 4.62 4.18 3dhwE1 TRP 74 HB2 0.03 -0.02 0.12 -0.04 3.23 3.31 3dhwE1 TRP 74 HB3 0.04 0.16 0.07 -0.04 3.23 3.46 3dhwE1 TRP 74 HD1 0.02 -0.04 0.01 -0.04 7.22 7.18 3dhwE1 TRP 74 HE1 0.01 -0.03 -0.01 -0.04 10.20 10.13 3dhwE1 TRP 74 HE3 0.07 0.13 -0.31 -0.04 7.59 7.44 3dhwE1 TRP 74 HZ2 -0.06 -0.03 -0.02 -0.04 7.44 7.28 3dhwE1 TRP 74 HZ3 0.05 0.01 -0.06 -0.04 7.13 7.09 3dhwE1 TRP 74 HH2 -0.11 -0.02 -0.03 -0.04 7.19 6.99 3dhwE1 MET 75 H 0.38 0.24 -0.53 -0.55 8.47 8.01 3dhwE1 MET 75 HA 0.30 -0.05 0.40 -0.75 4.52 4.42 3dhwE1 MET 75 HB2 0.30 0.40 0.20 -0.04 2.15 3.01 3dhwE1 MET 75 HB3 0.15 0.04 0.18 -0.04 2.03 2.36 3dhwE1 MET 75 HG2 0.08 -0.11 0.00 -0.04 2.63 2.56 3dhwE1 MET 75 HG3 0.10 -0.05 -0.09 -0.04 2.56 2.48 3dhwE1 MET 75 HE3 0.07 -0.02 -0.05 -0.04 2.10 2.06 3dhwE1 ILE 76 H 0.06 0.66 -0.15 -0.55 8.25 8.27 3dhwE1 ILE 76 HA -0.01 -0.09 0.31 -0.75 4.18 3.63 3dhwE1 ILE 76 HB -0.01 0.35 0.25 -0.04 1.89 2.43 3dhwE1 ILE 76 HG12 0.02 0.12 0.02 -0.04 1.49 1.61 3dhwE1 ILE 76 HG13 0.01 -0.11 0.04 -0.04 1.21 1.11 3dhwE1 ILE 76 HG23 -0.05 -0.04 -0.16 -0.04 0.93 0.64 3dhwE1 ILE 76 HD13 -0.02 -0.04 0.04 -0.04 0.88 0.82 3dhwE1 PRO 77 HA -0.19 0.00 0.44 -0.51 4.44 4.18 3dhwE1 PRO 77 HB2 -0.32 0.04 0.14 -0.04 2.28 2.10 3dhwE1 PRO 77 HB3 -0.28 -0.05 0.08 -0.04 2.02 1.74 3dhwE1 PRO 77 HG2 -0.19 -0.01 0.08 -0.04 2.03 1.87 3dhwE1 PRO 77 HG3 -0.13 -0.05 0.06 -0.04 2.03 1.87 3dhwE1 PRO 77 HD2 -0.15 0.37 -0.14 -0.04 3.68 3.71 3dhwE1 PRO 77 HD3 -0.07 0.16 0.17 -0.04 3.65 3.87 3dhwE1 PHE 78 H -0.14 0.29 -0.11 -0.55 8.34 7.83 3dhwE1 PHE 78 HA -0.14 0.10 0.62 -0.75 4.62 4.44 3dhwE1 PHE 78 HB2 -0.35 0.06 0.09 -0.04 3.15 2.91 3dhwE1 PHE 78 HB3 -0.11 -0.03 0.08 -0.04 3.06 2.96 3dhwE1 PHE 78 HD2 -0.34 0.04 0.03 -0.04 7.28 6.96 3dhwE1 PHE 78 HE2 -0.13 -0.03 -0.01 -0.04 7.38 7.18 3dhwE1 PHE 78 HZ -0.07 -0.04 -0.01 -0.04 7.32 7.16 3dhwE1 THR 79 H -0.04 0.36 -0.51 -0.55 8.28 7.55 3dhwE1 THR 79 HA 0.02 -0.03 0.47 -0.75 4.39 4.10 3dhwE1 THR 79 HB -0.04 0.25 0.11 -0.04 4.32 4.60 3dhwE1 THR 79 HG23 -0.02 -0.06 -0.21 -0.04 1.22 0.88 3dhwE1 ARG 80 H -0.09 0.34 -0.16 -0.55 8.46 8.00 3dhwE1 ARG 80 HA -0.05 0.12 0.51 -0.75 4.34 4.17 3dhwE1 ARG 80 HB2 -0.09 0.02 0.10 -0.04 1.90 1.90 3dhwE1 ARG 80 HB3 -0.11 0.03 0.17 -0.04 1.80 1.85 3dhwE1 ARG 80 HG2 -0.06 -0.02 -0.20 -0.04 1.67 1.34 3dhwE1 ARG 80 HG3 -0.05 -0.06 0.05 -0.04 1.67 1.56 3dhwE1 ARG 80 HD2 -0.09 -0.02 -0.00 -0.04 3.22 3.08 3dhwE1 ARG 80 HD3 -0.06 -0.06 -0.03 -0.04 3.22 3.03 3dhwE1 VAL 81 H -0.03 1.00 0.57 -0.55 8.24 9.23 3dhwE1 VAL 81 HA -0.02 0.10 0.69 -0.75 4.13 4.14 3dhwE1 VAL 81 HB -0.01 -0.17 0.18 -0.04 2.12 2.08 3dhwE1 VAL 81 HG13 0.01 0.06 -0.21 -0.04 0.97 0.79 3dhwE1 VAL 81 HG23 -0.02 -0.03 0.10 -0.04 0.95 0.96 3dhwE1 ILE 82 H -0.02 0.15 0.15 -0.55 8.25 7.98 3dhwE1 ILE 82 HA -0.02 0.11 0.43 -0.75 4.18 3.94 3dhwE1 ILE 82 HB -0.02 -0.04 0.11 -0.04 1.89 1.90 3dhwE1 ILE 82 HG12 -0.02 -0.00 0.08 -0.04 1.49 1.51 3dhwE1 ILE 82 HG13 -0.01 0.01 0.04 -0.04 1.21 1.20 3dhwE1 ILE 82 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.76 3dhwE1 ILE 82 HD13 -0.02 0.01 -0.00 -0.04 0.88 0.83 3dhwE1 VAL 83 H -0.03 0.05 -0.10 -0.55 8.24 7.62 3dhwE1 VAL 83 HA -0.03 0.07 0.49 -0.75 4.13 3.90 3dhwE1 VAL 83 HB -0.04 0.02 0.06 -0.04 2.12 2.12 3dhwE1 VAL 83 HG13 -0.07 -0.00 -0.12 -0.04 0.97 0.73 3dhwE1 VAL 83 HG23 -0.04 -0.00 0.03 -0.04 0.95 0.90 3dhwE1 GLY 84 H -0.03 0.15 -0.18 -0.55 8.43 7.82 3dhwE1 GLY 84 HA2 -0.03 0.05 0.82 -0.51 4.01 4.33 3dhwE1 GLY 84 HA3 -0.03 0.04 0.21 -0.51 4.01 3.72 3dhwE1 THR 85 H -0.03 -0.04 0.10 -0.55 8.28 7.76 3dhwE1 THR 85 HA -0.04 0.26 0.89 -0.75 4.39 4.74 3dhwE1 THR 85 HB -0.03 -0.08 0.08 -0.04 4.32 4.25 3dhwE1 THR 85 HG23 -0.04 0.02 0.10 -0.04 1.22 1.26 3dhwE1 SER 86 H -0.03 0.11 -0.14 -0.55 8.46 7.85 3dhwE1 SER 86 HA -0.03 0.03 0.19 -0.75 4.49 3.92 3dhwE1 SER 86 HB2 -0.04 0.20 0.25 -0.04 3.95 4.32 3dhwE1 SER 86 HB3 -0.03 0.02 0.20 -0.04 3.93 4.08 3dhwE1 ILE 87 H -0.03 -0.21 -0.20 -0.55 8.25 7.27 3dhwE1 ILE 87 HA -0.02 0.29 0.62 -0.75 4.18 4.31 3dhwE1 ILE 87 HB -0.02 -0.23 0.14 -0.04 1.89 1.74 3dhwE1 ILE 87 HG12 -0.02 0.12 -0.05 -0.04 1.49 1.49 3dhwE1 ILE 87 HG13 -0.03 -0.05 -0.19 -0.04 1.21 0.91 3dhwE1 ILE 87 HG23 -0.02 0.01 -0.08 -0.04 0.93 0.80 3dhwE1 ILE 87 HD13 -0.02 0.01 0.00 -0.04 0.88 0.82 3dhwE1 GLY 88 H -0.02 -0.14 0.06 -0.55 8.43 7.78 3dhwE1 GLY 88 HA2 -0.02 0.39 0.85 -0.51 4.01 4.72 3dhwE1 GLY 88 HA3 -0.02 -0.00 0.38 -0.51 4.01 3.86 3dhwE1 LEU 89 H -0.02 0.24 0.18 -0.55 8.37 8.22 3dhwE1 LEU 89 HA -0.03 0.10 0.55 -0.75 4.35 4.22 3dhwE1 LEU 89 HB2 -0.05 0.01 0.18 -0.04 1.64 1.74 3dhwE1 LEU 89 HB3 -0.06 0.10 0.01 -0.04 1.64 1.65 3dhwE1 LEU 89 HG -0.03 -0.03 0.12 -0.04 1.64 1.66 3dhwE1 LEU 89 HD13 -0.11 0.03 0.07 -0.04 0.93 0.88 3dhwE1 LEU 89 HD23 -0.04 -0.01 0.07 -0.04 0.89 0.87 3dhwE1 GLN 90 H -0.03 0.12 -0.00 -0.55 8.47 8.01 3dhwE1 GLN 90 HA -0.04 0.12 0.42 -0.75 4.36 4.11 3dhwE1 GLN 90 HB2 -0.04 0.01 0.13 -0.04 2.15 2.21 3dhwE1 GLN 90 HB3 -0.03 -0.07 0.12 -0.04 2.02 2.00 3dhwE1 GLN 90 HG2 -0.06 0.04 -0.15 -0.04 2.40 2.18 3dhwE1 GLN 90 HG3 -0.09 -0.00 0.04 -0.04 2.39 2.30 3dhwE1 GLN 90 HE21 -0.05 0.02 0.04 -0.04 6.97 6.93 3dhwE1 GLN 90 HE22 -0.09 -0.03 0.01 -0.04 7.69 7.54 3dhwE1 ALA 91 H -0.03 -0.14 -0.38 -0.55 8.40 7.30 3dhwE1 ALA 91 HA -0.03 0.11 0.36 -0.75 4.34 4.02 3dhwE1 ALA 91 HB3 -0.03 0.02 0.01 -0.04 1.41 1.37 3dhwE1 ALA 92 H -0.02 0.47 -0.11 -0.55 8.40 8.18 3dhwE1 ALA 92 HA -0.02 0.13 0.47 -0.75 4.34 4.17 3dhwE1 ALA 92 HB3 -0.02 -0.04 -0.04 -0.04 1.41 1.26 3dhwE1 ILE 93 H -0.01 0.72 -0.02 -0.55 8.25 8.39 3dhwE1 ILE 93 HA -0.02 0.01 0.24 -0.75 4.18 3.66 3dhwE1 ILE 93 HB 0.14 -0.02 -0.03 -0.04 1.89 1.94 3dhwE1 ILE 93 HG12 0.01 0.14 0.14 -0.04 1.49 1.74 3dhwE1 ILE 93 HG13 0.03 0.04 -0.07 -0.04 1.21 1.17 3dhwE1 ILE 93 HG23 0.03 0.01 -0.08 -0.04 0.93 0.85 3dhwE1 ILE 93 HD13 0.21 -0.02 -0.08 -0.04 0.88 0.94 3dhwE1 VAL 94 H -0.02 0.33 -0.16 -0.55 8.24 7.84 3dhwE1 VAL 94 HA -0.00 0.03 0.75 -0.75 4.13 4.15 3dhwE1 VAL 94 HB -0.03 0.02 -0.06 -0.04 2.12 2.01 3dhwE1 VAL 94 HG13 -0.06 -0.02 0.04 -0.04 0.97 0.89 3dhwE1 VAL 94 HG23 -0.03 0.12 0.07 -0.04 0.95 1.06 3dhwE1 PRO 95 HA -0.03 0.07 0.42 -0.51 4.44 4.39 3dhwE1 PRO 95 HB2 -0.03 0.03 -0.12 -0.04 2.28 2.13 3dhwE1 PRO 95 HB3 0.04 0.04 0.01 -0.04 2.02 2.06 3dhwE1 PRO 95 HG2 0.00 0.06 -0.00 -0.04 2.03 2.04 3dhwE1 PRO 95 HG3 0.01 0.04 -0.03 -0.04 2.03 2.01 3dhwE1 PRO 95 HD2 -0.04 0.29 -0.13 -0.04 3.68 3.76 3dhwE1 PRO 95 HD3 -0.03 0.10 0.04 -0.04 3.65 3.73 3dhwE1 LEU 96 H -0.15 0.31 -0.57 -0.55 8.37 7.41 3dhwE1 LEU 96 HA -0.78 0.03 0.43 -0.75 4.35 3.27 3dhwE1 LEU 96 HB2 -0.22 0.10 0.05 -0.04 1.64 1.53 3dhwE1 LEU 96 HB3 -0.15 0.43 0.19 -0.04 1.64 2.07 3dhwE1 LEU 96 HG -0.26 -0.02 -0.13 -0.04 1.64 1.19 3dhwE1 LEU 96 HD13 -0.59 -0.01 -0.10 -0.04 0.93 0.19 3dhwE1 LEU 96 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 3dhwE1 THR 97 H -0.20 0.43 -0.15 -0.55 8.28 7.82 3dhwE1 THR 97 HA -1.20 -0.01 0.24 -0.75 4.39 2.66 3dhwE1 THR 97 HB -0.14 -0.08 0.03 -0.04 4.32 4.09 3dhwE1 THR 97 HG23 0.15 0.03 0.13 -0.04 1.22 1.49 3dhwE1 VAL 98 H -0.24 0.32 -0.34 -0.55 8.24 7.43 3dhwE1 VAL 98 HA -0.25 -0.02 0.19 -0.75 4.13 3.30 3dhwE1 VAL 98 HB -0.10 0.21 0.12 -0.04 2.12 2.31 3dhwE1 VAL 98 HG13 -0.12 -0.00 -0.10 -0.04 0.97 0.71 3dhwE1 VAL 98 HG23 -0.07 0.02 0.03 -0.04 0.95 0.88 3dhwE1 GLY 99 H -0.36 0.33 -0.44 -0.55 8.43 7.40 3dhwE1 GLY 99 HA2 -0.09 0.06 0.32 -0.51 4.01 3.80 3dhwE1 GLY 99 HA3 -0.38 0.00 0.23 -0.51 4.01 3.36 3dhwE1 ALA 100 H -0.54 0.43 -0.32 -0.55 8.40 7.42 3dhwE1 ALA 100 HA -0.01 0.12 0.88 -0.75 4.34 4.58 3dhwE1 ALA 100 HB3 -0.30 -0.03 0.05 -0.04 1.41 1.09 3dhwE1 ALA 101 H -0.34 0.49 -0.06 -0.55 8.40 7.94 3dhwE1 ALA 101 HA -0.01 -0.06 0.26 -0.75 4.34 3.78 3dhwE1 ALA 101 HB3 -0.19 0.03 -0.00 -0.04 1.41 1.21 3dhwE1 PRO 102 HA -0.02 0.05 0.45 -0.51 4.44 4.41 3dhwE1 PRO 102 HB2 0.06 0.09 0.03 -0.04 2.28 2.43 3dhwE1 PRO 102 HB3 -0.12 -0.01 0.13 -0.04 2.02 1.98 3dhwE1 PRO 102 HG2 0.05 0.05 -0.10 -0.04 2.03 1.99 3dhwE1 PRO 102 HG3 -0.08 0.05 0.01 -0.04 2.03 1.98 3dhwE1 PRO 102 HD2 -0.17 0.42 0.06 -0.04 3.68 3.96 3dhwE1 PRO 102 HD3 -0.35 0.07 0.15 -0.04 3.65 3.48 3dhwE1 PHE 103 H 0.18 0.24 -0.63 -0.55 8.34 7.58 3dhwE1 PHE 103 HA 0.04 0.04 0.40 -0.75 4.62 4.34 3dhwE1 PHE 103 HB2 0.04 0.13 0.06 -0.04 3.15 3.35 3dhwE1 PHE 103 HB3 0.01 0.22 0.09 -0.04 3.06 3.34 3dhwE1 PHE 103 HD2 0.09 0.01 0.04 -0.04 7.28 7.37 3dhwE1 PHE 103 HE2 0.11 -0.03 -0.01 -0.04 7.38 7.40 3dhwE1 PHE 103 HZ 0.10 -0.02 -0.06 -0.04 7.32 7.30 3dhwE1 ILE 104 H 0.16 0.70 -0.00 -0.55 8.25 8.55 3dhwE1 ILE 104 HA -0.25 0.02 0.48 -0.75 4.18 3.67 3dhwE1 ILE 104 HB 0.01 -0.10 0.04 -0.04 1.89 1.79 3dhwE1 ILE 104 HG12 0.18 0.31 0.20 -0.04 1.49 2.15 3dhwE1 ILE 104 HG13 0.07 0.05 -0.21 -0.04 1.21 1.08 3dhwE1 ILE 104 HG23 0.24 0.03 0.03 -0.04 0.93 1.20 3dhwE1 ILE 104 HD13 0.34 -0.04 -0.11 -0.04 0.88 1.02 3dhwE1 ALA 105 H 0.03 0.25 -0.65 -0.55 8.40 7.48 3dhwE1 ALA 105 HA -0.01 0.06 0.31 -0.75 4.34 3.95 3dhwE1 ALA 105 HB3 0.00 0.16 0.17 -0.04 1.41 1.70 3dhwE1 ARG 106 H -0.00 0.48 -0.12 -0.55 8.46 8.27 3dhwE1 ARG 106 HA 0.01 0.02 0.56 -0.75 4.34 4.18 3dhwE1 ARG 106 HB2 0.03 0.03 0.07 -0.04 1.90 1.99 3dhwE1 ARG 106 HB3 0.01 0.13 0.06 -0.04 1.80 1.96 3dhwE1 ARG 106 HG2 0.01 -0.01 -0.11 -0.04 1.67 1.52 3dhwE1 ARG 106 HG3 0.03 -0.06 0.07 -0.04 1.67 1.67 3dhwE1 ARG 106 HD2 0.05 0.05 -0.02 -0.04 3.22 3.26 3dhwE1 ARG 106 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.17 3dhwE1 MET 107 H -0.11 0.27 -0.48 -0.55 8.47 7.60 3dhwE1 MET 107 HA -0.09 0.02 0.36 -0.75 4.52 4.05 3dhwE1 MET 107 HB2 -0.13 0.32 0.14 -0.04 2.15 2.44 3dhwE1 MET 107 HB3 -0.12 -0.07 -0.01 -0.04 2.03 1.78 3dhwE1 MET 107 HG2 -0.36 0.32 0.20 -0.04 2.63 2.76 3dhwE1 MET 107 HG3 -0.34 -0.05 0.03 -0.04 2.56 2.16 3dhwE1 MET 107 HE3 -0.11 -0.01 0.03 -0.04 2.10 1.96 3dhwE1 VAL 108 H -0.06 0.50 -0.31 -0.55 8.24 7.82 3dhwE1 VAL 108 HA -0.07 -0.02 0.30 -0.75 4.13 3.59 3dhwE1 VAL 108 HB -0.03 0.30 0.04 -0.04 2.12 2.38 3dhwE1 VAL 108 HG13 -0.04 -0.04 -0.13 -0.04 0.97 0.72 3dhwE1 VAL 108 HG23 -0.08 0.04 -0.15 -0.04 0.95 0.72 3dhwE1 GLU 109 H -0.01 0.27 -0.27 -0.55 8.60 8.04 3dhwE1 GLU 109 HA 0.01 -0.02 0.41 -0.75 4.29 3.93 3dhwE1 GLU 109 HB2 0.04 0.01 0.12 -0.04 2.09 2.21 3dhwE1 GLU 109 HB3 0.02 0.22 0.21 -0.04 1.99 2.40 3dhwE1 GLU 109 HG2 0.02 -0.02 -0.22 -0.04 2.34 2.08 3dhwE1 GLU 109 HG3 0.04 -0.04 -0.02 -0.04 2.34 2.28 3dhwE1 ASN 110 H -0.02 0.59 -0.10 -0.55 8.53 8.46 3dhwE1 ASN 110 HA -0.01 0.02 0.41 -0.75 4.76 4.43 3dhwE1 ASN 110 HB2 -0.03 0.07 0.08 -0.04 2.88 2.96 3dhwE1 ASN 110 HB3 -0.02 -0.04 0.06 -0.04 2.79 2.75 3dhwE1 ASN 110 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.92 3dhwE1 ASN 110 HD22 -0.01 -0.00 -0.05 -0.04 7.74 7.63 3dhwE1 ALA 111 H -0.03 0.45 -0.27 -0.55 8.40 8.01 3dhwE1 ALA 111 HA -0.02 0.11 0.92 -0.75 4.34 4.59 3dhwE1 ALA 111 HB3 -0.03 0.03 0.09 -0.04 1.41 1.45 3dhwE1 LEU 112 H -0.02 0.46 0.00 -0.55 8.37 8.27 3dhwE1 LEU 112 HA -0.01 0.02 0.53 -0.75 4.35 4.14 3dhwE1 LEU 112 HB2 -0.00 0.15 0.24 -0.04 1.64 1.99 3dhwE1 LEU 112 HB3 0.00 -0.07 0.03 -0.04 1.64 1.57 3dhwE1 LEU 112 HG -0.02 0.22 0.16 -0.04 1.64 1.96 3dhwE1 LEU 112 HD13 0.01 -0.05 -0.01 -0.04 0.93 0.83 3dhwE1 LEU 112 HD23 -0.00 -0.03 0.05 -0.04 0.89 0.86 3dhwE1 LEU 113 H -0.01 0.51 -0.01 -0.55 8.37 8.31 3dhwE1 LEU 113 HA -0.02 0.03 0.45 -0.75 4.35 4.06 3dhwE1 LEU 113 HB2 -0.01 0.04 0.07 -0.04 1.64 1.69 3dhwE1 LEU 113 HB3 -0.02 -0.05 -0.02 -0.04 1.64 1.51 3dhwE1 LEU 113 HG -0.01 0.34 0.02 -0.04 1.64 1.95 3dhwE1 LEU 113 HD13 -0.01 -0.04 -0.10 -0.04 0.93 0.75 3dhwE1 LEU 113 HD23 -0.03 -0.02 -0.00 -0.04 0.89 0.80 3dhwE1 GLU 114 H -0.01 0.14 -0.54 -0.55 8.60 7.65 3dhwE1 GLU 114 HA -0.01 -0.03 0.24 -0.75 4.29 3.73 3dhwE1 GLU 114 HB2 -0.01 0.20 0.09 -0.04 2.09 2.33 3dhwE1 GLU 114 HB3 -0.01 -0.08 0.00 -0.04 1.99 1.86 3dhwE1 GLU 114 HG2 -0.02 0.41 0.31 -0.04 2.34 3.00 3dhwE1 GLU 114 HG3 -0.02 -0.10 0.18 -0.04 2.34 2.37 3dhwE1 ILE 115 H -0.01 0.19 -0.43 -0.55 8.25 7.46 3dhwE1 ILE 115 HA -0.01 0.13 0.79 -0.75 4.18 4.34 3dhwE1 ILE 115 HB -0.01 0.11 0.07 -0.04 1.89 2.02 3dhwE1 ILE 115 HG12 -0.01 -0.07 -0.02 -0.04 1.49 1.36 3dhwE1 ILE 115 HG13 -0.01 -0.00 -0.05 -0.04 1.21 1.11 3dhwE1 ILE 115 HG23 -0.00 -0.04 -0.12 -0.04 0.93 0.72 3dhwE1 ILE 115 HD13 -0.01 0.08 -0.14 -0.04 0.88 0.77 3dhwE1 PRO 116 HA -0.01 -0.02 0.45 -0.51 4.44 4.35 3dhwE1 PRO 116 HB2 -0.01 -0.04 0.22 -0.04 2.28 2.42 3dhwE1 PRO 116 HB3 -0.01 -0.04 0.11 -0.04 2.02 2.04 3dhwE1 PRO 116 HG2 -0.01 0.05 0.12 -0.04 2.03 2.15 3dhwE1 PRO 116 HG3 -0.01 0.08 0.14 -0.04 2.03 2.19 3dhwE1 PRO 116 HD2 -0.01 0.10 0.24 -0.04 3.68 3.98 3dhwE1 PRO 116 HD3 -0.01 0.38 0.32 -0.04 3.65 4.30 3dhwE1 THR 117 H -0.02 0.26 0.23 -0.55 8.28 8.21 3dhwE1 THR 117 HA -0.02 0.13 0.38 -0.75 4.39 4.11 3dhwE1 THR 117 HB -0.02 -0.07 0.15 -0.04 4.32 4.34 3dhwE1 THR 117 HG23 -0.04 0.00 -0.09 -0.04 1.22 1.06 3dhwE1 GLY 118 H -0.02 0.13 -0.05 -0.55 8.43 7.94 3dhwE1 GLY 118 HA2 -0.02 0.20 0.71 -0.51 4.01 4.39 3dhwE1 GLY 118 HA3 -0.02 0.06 0.31 -0.51 4.01 3.85 3dhwE1 LEU 119 H -0.01 0.10 -0.27 -0.55 8.37 7.65 3dhwE1 LEU 119 HA -0.01 0.17 0.59 -0.75 4.35 4.36 3dhwE1 LEU 119 HB2 -0.01 -0.02 -0.01 -0.04 1.64 1.56 3dhwE1 LEU 119 HB3 -0.01 0.05 0.01 -0.04 1.64 1.66 3dhwE1 LEU 119 HG -0.01 -0.13 -1.15 -0.04 1.64 0.31 3dhwE1 LEU 119 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.81 3dhwE1 LEU 119 HD23 -0.01 0.01 0.07 -0.04 0.89 0.93 3dhwE1 ILE 120 H -0.01 0.53 0.21 -0.55 8.25 8.43 3dhwE1 ILE 120 HA -0.00 0.17 0.84 -0.75 4.18 4.43 3dhwE1 ILE 120 HB -0.00 0.20 0.12 -0.04 1.89 2.16 3dhwE1 ILE 120 HG12 -0.01 -0.08 0.15 -0.04 1.49 1.51 3dhwE1 ILE 120 HG13 -0.00 0.04 0.07 -0.04 1.21 1.27 3dhwE1 ILE 120 HG23 0.00 0.01 -0.03 -0.04 0.93 0.86 3dhwE1 ILE 120 HD13 -0.00 0.01 0.02 -0.04 0.88 0.87 3dhwE1 GLU 121 H -0.01 0.27 -0.01 -0.55 8.60 8.31 3dhwE1 GLU 121 HA 0.00 0.11 0.38 -0.75 4.29 4.03 3dhwE1 GLU 121 HB2 -0.02 0.10 0.01 -0.04 2.09 2.14 3dhwE1 GLU 121 HB3 -0.02 -0.02 0.02 -0.04 1.99 1.93 3dhwE1 GLU 121 HG2 -0.02 -0.02 0.09 -0.04 2.34 2.35 3dhwE1 GLU 121 HG3 -0.04 0.06 0.10 -0.04 2.34 2.43 3dhwE1 ALA 122 H -0.01 -0.03 -0.80 -0.55 8.40 7.02 3dhwE1 ALA 122 HA -0.00 0.08 0.48 -0.75 4.34 4.14 3dhwE1 ALA 122 HB3 -0.00 0.23 -0.04 -0.04 1.41 1.56 3dhwE1 SER 123 H 0.00 0.53 -0.68 -0.55 8.46 7.77 3dhwE1 SER 123 HA 0.00 0.03 0.38 -0.75 4.49 4.15 3dhwE1 SER 123 HB2 0.01 -0.06 0.10 -0.04 3.95 3.95 3dhwE1 SER 123 HB3 0.00 -0.02 0.19 -0.04 3.93 4.06 3dhwE1 ARG 124 H 0.01 0.21 -0.73 -0.55 8.46 7.40 3dhwE1 ARG 124 HA 0.02 0.11 0.40 -0.75 4.34 4.12 3dhwE1 ARG 124 HB2 0.02 -0.06 0.12 -0.04 1.90 1.93 3dhwE1 ARG 124 HB3 0.01 0.12 0.05 -0.04 1.80 1.94 3dhwE1 ARG 124 HG2 0.02 -0.00 -0.19 -0.04 1.67 1.46 3dhwE1 ARG 124 HG3 0.03 -0.03 -0.02 -0.04 1.67 1.60 3dhwE1 ARG 124 HD2 0.04 -0.05 -0.06 -0.04 3.22 3.11 3dhwE1 ARG 124 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.18 3dhwE1 ALA 125 H 0.00 0.26 -0.47 -0.55 8.40 7.65 3dhwE1 ALA 125 HA 0.00 -0.03 0.23 -0.75 4.34 3.79 3dhwE1 ALA 125 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 3dhwE1 MET 126 H 0.00 0.17 -0.51 -0.55 8.47 7.58 3dhwE1 MET 126 HA 0.00 -0.03 0.41 -0.75 4.52 4.15 3dhwE1 MET 126 HB2 0.00 -0.10 0.12 -0.04 2.15 2.13 3dhwE1 MET 126 HB3 0.01 0.23 0.13 -0.04 2.03 2.35 3dhwE1 MET 126 HG2 0.00 -0.02 -0.13 -0.04 2.63 2.45 3dhwE1 MET 126 HG3 0.00 -0.05 0.06 -0.04 2.56 2.53 3dhwE1 MET 126 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06 3dhwE1 GLY 127 H 0.01 0.38 -0.10 -0.55 8.43 8.17 3dhwE1 GLY 127 HA2 0.01 0.02 0.27 -0.51 4.01 3.80 3dhwE1 GLY 127 HA3 0.01 0.04 0.64 -0.51 4.01 4.19 3dhwE1 ALA 128 H 0.01 0.21 0.18 -0.55 8.40 8.25 3dhwE1 ALA 128 HA 0.01 0.17 0.79 -0.75 4.34 4.55 3dhwE1 ALA 128 HB3 0.02 0.01 -0.06 -0.04 1.41 1.34 3dhwE1 THR 129 H 0.01 0.24 -0.07 -0.55 8.28 7.91 3dhwE1 THR 129 HA 0.00 0.18 0.63 -0.75 4.39 4.45 3dhwE1 THR 129 HB 0.00 -0.23 0.22 -0.04 4.32 4.27 3dhwE1 THR 129 HG23 0.00 -0.00 0.08 -0.04 1.22 1.26 3dhwE1 PRO 130 HA -0.01 0.11 0.22 -0.51 4.44 4.25 3dhwE1 PRO 130 HB2 -0.02 -0.05 0.05 -0.04 2.28 2.22 3dhwE1 PRO 130 HB3 -0.03 0.07 0.15 -0.04 2.02 2.18 3dhwE1 PRO 130 HG2 -0.01 0.08 0.01 -0.04 2.03 2.07 3dhwE1 PRO 130 HG3 -0.00 0.10 0.04 -0.04 2.03 2.13 3dhwE1 PRO 130 HD2 -0.00 0.13 -0.03 -0.04 3.68 3.74 3dhwE1 PRO 130 HD3 0.00 0.21 -0.23 -0.04 3.65 3.59 3dhwE1 MET 131 H -0.04 0.13 0.13 -0.55 8.47 8.15 3dhwE1 MET 131 HA -0.06 0.09 0.52 -0.75 4.52 4.32 3dhwE1 MET 131 HB2 -0.03 -0.07 0.12 -0.04 2.15 2.12 3dhwE1 MET 131 HB3 -0.04 0.07 -0.01 -0.04 2.03 2.00 3dhwE1 MET 131 HG2 -0.08 -0.05 0.08 -0.04 2.63 2.54 3dhwE1 MET 131 HG3 -0.06 0.04 0.04 -0.04 2.56 2.53 3dhwE1 MET 131 HE3 -0.06 0.01 -0.01 -0.04 2.10 2.00 3dhwE1 GLN 132 H -0.02 -0.04 -0.18 -0.55 8.47 7.69 3dhwE1 GLN 132 HA -0.00 0.09 0.24 -0.75 4.36 3.92 3dhwE1 GLN 132 HB2 -0.00 0.04 0.08 -0.04 2.15 2.22 3dhwE1 GLN 132 HB3 -0.00 0.05 0.15 -0.04 2.02 2.18 3dhwE1 GLN 132 HG2 -0.01 -0.10 0.02 -0.04 2.40 2.27 3dhwE1 GLN 132 HG3 -0.00 0.04 0.00 -0.04 2.39 2.38 3dhwE1 GLN 132 HE21 -0.00 0.05 -0.01 -0.04 6.97 6.96 3dhwE1 GLN 132 HE22 -0.01 -0.04 -0.00 -0.04 7.69 7.60 3dhwE1 ILE 133 H 0.00 0.11 0.11 -0.55 8.25 7.92 3dhwE1 ILE 133 HA 0.01 0.11 0.37 -0.75 4.18 3.91 3dhwE1 ILE 133 HB 0.00 -0.00 0.11 -0.04 1.89 1.95 3dhwE1 ILE 133 HG12 0.00 -0.06 0.07 -0.04 1.49 1.46 3dhwE1 ILE 133 HG13 0.00 0.05 0.02 -0.04 1.21 1.24 3dhwE1 ILE 133 HG23 0.01 0.02 -0.10 -0.04 0.93 0.81 3dhwE1 ILE 133 HD13 0.01 0.02 -0.06 -0.04 0.88 0.80 3dhwE1 VAL 134 H 0.00 0.30 -0.05 -0.55 8.24 7.94 3dhwE1 VAL 134 HA 0.01 0.08 0.41 -0.75 4.13 3.87 3dhwE1 VAL 134 HB 0.01 0.21 0.01 -0.04 2.12 2.32 3dhwE1 VAL 134 HG13 0.02 0.02 -0.19 -0.04 0.97 0.78 3dhwE1 VAL 134 HG23 0.01 -0.00 0.02 -0.04 0.95 0.93 3dhwE1 ARG 135 H 0.00 0.33 -0.17 -0.55 8.46 8.06 3dhwE1 ARG 135 HA 0.01 0.04 0.56 -0.75 4.34 4.20 3dhwE1 ARG 135 HB2 -0.01 0.38 0.15 -0.04 1.90 2.38 3dhwE1 ARG 135 HB3 0.00 -0.05 0.03 -0.04 1.80 1.74 3dhwE1 ARG 135 HG2 0.00 -0.04 0.02 -0.04 1.67 1.62 3dhwE1 ARG 135 HG3 0.03 -0.02 0.01 -0.04 1.67 1.65 3dhwE1 ARG 135 HD2 0.01 -0.12 0.06 -0.04 3.22 3.12 3dhwE1 ARG 135 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.17 3dhwE1 LYS 136 H 0.01 0.24 -0.34 -0.55 8.42 7.77 3dhwE1 LYS 136 HA 0.01 0.02 0.57 -0.75 4.32 4.17 3dhwE1 LYS 136 HB2 0.01 0.27 0.16 -0.04 1.87 2.27 3dhwE1 LYS 136 HB3 0.01 -0.08 0.13 -0.04 1.79 1.80 3dhwE1 LYS 136 HG2 0.02 -0.01 0.01 -0.04 1.46 1.43 3dhwE1 LYS 136 HG3 0.03 -0.02 0.09 -0.04 1.46 1.51 3dhwE1 LYS 136 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 3dhwE1 LYS 136 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.55 3dhwE1 LYS 136 HE2 0.03 0.01 0.00 -0.04 2.99 2.98 3dhwE1 LYS 136 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.92 3dhwE1 VAL 137 H 0.01 0.46 -0.21 -0.55 8.24 7.95 3dhwE1 VAL 137 HA 0.01 0.21 1.01 -0.75 4.13 4.60 3dhwE1 VAL 137 HB 0.01 -0.05 0.19 -0.04 2.12 2.23 3dhwE1 VAL 137 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 3dhwE1 VAL 137 HG23 0.01 0.08 -0.01 -0.04 0.95 0.98 3dhwE1 LEU 138 H 0.01 0.24 -0.23 -0.55 8.37 7.84 3dhwE1 LEU 138 HA 0.01 0.13 0.86 -0.75 4.35 4.60 3dhwE1 LEU 138 HB2 0.01 0.02 0.15 -0.04 1.64 1.78 3dhwE1 LEU 138 HB3 0.01 -0.06 0.10 -0.04 1.64 1.64 3dhwE1 LEU 138 HG 0.01 0.11 -0.09 -0.04 1.64 1.63 3dhwE1 LEU 138 HD13 0.02 -0.04 -0.12 -0.04 0.93 0.74 3dhwE1 LEU 138 HD23 0.01 0.00 0.06 -0.04 0.89 0.92 3dhwE1 LEU 139 H 0.01 0.23 -0.12 -0.55 8.37 7.93 3dhwE1 LEU 139 HA -0.01 0.05 0.53 -0.75 4.35 4.17 3dhwE1 LEU 139 HB2 0.01 0.12 0.06 -0.04 1.64 1.79 3dhwE1 LEU 139 HB3 0.00 -0.08 -0.08 -0.04 1.64 1.44 3dhwE1 LEU 139 HG -0.00 0.34 0.16 -0.04 1.64 2.10 3dhwE1 LEU 139 HD13 0.02 0.01 0.07 -0.04 0.93 0.99 3dhwE1 LEU 139 HD23 -0.04 -0.03 0.02 -0.04 0.89 0.80 3dhwE1 PRO 140 HA 0.00 0.01 0.36 -0.51 4.44 4.30 3dhwE1 PRO 140 HB2 0.00 0.09 -0.07 -0.04 2.28 2.26 3dhwE1 PRO 140 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 3dhwE1 PRO 140 HG2 0.01 0.10 0.03 -0.04 2.03 2.13 3dhwE1 PRO 140 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 3dhwE1 PRO 140 HD2 0.01 0.15 -0.67 -0.04 3.68 3.12 3dhwE1 PRO 140 HD3 0.01 0.18 -0.04 -0.04 3.65 3.76 3dhwE1 GLU 141 H -0.00 0.21 -0.85 -0.55 8.60 7.41 3dhwE1 GLU 141 HA -0.00 0.02 0.41 -0.75 4.29 3.96 3dhwE1 GLU 141 HB2 -0.00 0.40 0.14 -0.04 2.09 2.59 3dhwE1 GLU 141 HB3 -0.00 -0.05 0.03 -0.04 1.99 1.92 3dhwE1 GLU 141 HG2 0.00 -0.03 0.02 -0.04 2.34 2.30 3dhwE1 GLU 141 HG3 0.00 -0.02 0.08 -0.04 2.34 2.36 3dhwE1 ALA 142 H -0.01 0.49 -0.05 -0.55 8.40 8.28 3dhwE1 ALA 142 HA -0.01 0.17 0.78 -0.75 4.34 4.52 3dhwE1 ALA 142 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.36 3dhwE1 LEU 143 H -0.01 0.35 -0.41 -0.55 8.37 7.75 3dhwE1 LEU 143 HA -0.01 -0.08 0.32 -0.75 4.35 3.83 3dhwE1 LEU 143 HB2 -0.00 0.43 0.21 -0.04 1.64 2.24 3dhwE1 LEU 143 HB3 0.00 -0.04 -0.10 -0.04 1.64 1.47 3dhwE1 LEU 143 HG 0.01 -0.01 -0.11 -0.04 1.64 1.49 3dhwE1 LEU 143 HD13 0.01 -0.02 0.03 -0.04 0.93 0.91 3dhwE1 LEU 143 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.83 3dhwE1 PRO 144 HA -0.01 0.05 0.46 -0.51 4.44 4.43 3dhwE1 PRO 144 HB2 -0.01 0.04 -0.05 -0.04 2.28 2.22 3dhwE1 PRO 144 HB3 -0.01 0.04 0.09 -0.04 2.02 2.11 3dhwE1 PRO 144 HG2 -0.01 -0.15 0.02 -0.04 2.03 1.85 3dhwE1 PRO 144 HG3 -0.01 0.11 0.05 -0.04 2.03 2.14 3dhwE1 PRO 144 HD2 -0.01 0.12 -0.52 -0.04 3.68 3.23 3dhwE1 PRO 144 HD3 -0.01 0.17 0.08 -0.04 3.65 3.85 3dhwE1 GLY 145 H -0.02 0.25 -0.16 -0.55 8.43 7.96 3dhwE1 GLY 145 HA2 -0.02 0.05 0.61 -0.51 4.01 4.14 3dhwE1 GLY 145 HA3 -0.03 0.09 0.31 -0.51 4.01 3.88 3dhwE1 LEU 146 H -0.03 0.63 0.00 -0.55 8.37 8.43 3dhwE1 LEU 146 HA -0.05 0.01 0.38 -0.75 4.35 3.94 3dhwE1 LEU 146 HB2 -0.03 0.03 0.10 -0.04 1.64 1.71 3dhwE1 LEU 146 HB3 -0.05 -0.07 -0.09 -0.04 1.64 1.39 3dhwE1 LEU 146 HG -0.05 0.11 -0.15 -0.04 1.64 1.51 3dhwE1 LEU 146 HD13 -0.06 -0.01 -0.11 -0.04 0.93 0.70 3dhwE1 LEU 146 HD23 -0.12 -0.02 -0.04 -0.04 0.89 0.67 3dhwE1 VAL 147 H -0.01 1.06 0.09 -0.55 8.24 8.83 3dhwE1 VAL 147 HA 0.00 -0.02 0.39 -0.75 4.13 3.75 3dhwE1 VAL 147 HB -0.00 0.10 0.12 -0.04 2.12 2.30 3dhwE1 VAL 147 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 3dhwE1 VAL 147 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 3dhwE1 ASN 148 H -0.02 0.53 -0.28 -0.55 8.53 8.22 3dhwE1 ASN 148 HA -0.01 0.00 0.49 -0.75 4.76 4.49 3dhwE1 ASN 148 HB2 -0.02 0.10 0.20 -0.04 2.88 3.12 3dhwE1 ASN 148 HB3 -0.02 0.09 0.30 -0.04 2.79 3.11 3dhwE1 ASN 148 HD21 -0.01 -0.05 -0.06 -0.04 7.03 6.86 3dhwE1 ASN 148 HD22 -0.02 0.04 -0.03 -0.04 7.74 7.68 3dhwE1 ALA 149 H -0.03 0.85 -0.06 -0.55 8.40 8.61 3dhwE1 ALA 149 HA -0.05 -0.02 0.45 -0.75 4.34 3.96 3dhwE1 ALA 149 HB3 -0.08 0.01 0.07 -0.04 1.41 1.37 3dhwE1 ALA 150 H -0.03 0.72 -0.01 -0.55 8.40 8.53 3dhwE1 ALA 150 HA -0.03 -0.04 0.47 -0.75 4.34 3.99 3dhwE1 ALA 150 HB3 -0.01 0.03 0.08 -0.04 1.41 1.46 3dhwE1 THR 151 H -0.00 0.48 -0.38 -0.55 8.28 7.82 3dhwE1 THR 151 HA 0.02 0.00 0.46 -0.75 4.39 4.12 3dhwE1 THR 151 HB 0.00 0.29 0.21 -0.04 4.32 4.78 3dhwE1 THR 151 HG23 0.01 0.01 -0.02 -0.04 1.22 1.18 3dhwE1 ILE 152 H 0.02 0.48 -0.08 -0.55 8.25 8.11 3dhwE1 ILE 152 HA 0.08 0.06 0.73 -0.75 4.18 4.29 3dhwE1 ILE 152 HB 0.10 -0.06 0.04 -0.04 1.89 1.92 3dhwE1 ILE 152 HG12 -0.01 0.12 0.24 -0.04 1.49 1.80 3dhwE1 ILE 152 HG13 0.00 0.05 -0.03 -0.04 1.21 1.19 3dhwE1 ILE 152 HG23 0.03 0.03 0.02 -0.04 0.93 0.97 3dhwE1 ILE 152 HD13 -0.03 -0.03 -0.02 -0.04 0.88 0.77 3dhwE1 THR 153 H 0.05 0.64 -0.02 -0.55 8.28 8.41 3dhwE1 THR 153 HA 0.42 0.04 0.40 -0.75 4.39 4.50 3dhwE1 THR 153 HB 0.30 -0.05 0.09 -0.04 4.32 4.62 3dhwE1 THR 153 HG23 -0.05 0.20 0.05 -0.04 1.22 1.38 3dhwE1 LEU 154 H 0.08 0.54 -0.28 -0.55 8.37 8.16 3dhwE1 LEU 154 HA 0.11 -0.02 0.18 -0.75 4.35 3.86 3dhwE1 LEU 154 HB2 0.05 0.19 0.14 -0.04 1.64 1.98 3dhwE1 LEU 154 HB3 0.04 -0.08 0.06 -0.04 1.64 1.62 3dhwE1 LEU 154 HG 0.01 0.50 0.19 -0.04 1.64 2.30 3dhwE1 LEU 154 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 3dhwE1 LEU 154 HD23 -0.04 -0.06 0.04 -0.04 0.89 0.80 3dhwE1 ILE 155 H 0.11 0.34 -0.27 -0.55 8.25 7.87 3dhwE1 ILE 155 HA 0.09 0.00 0.27 -0.75 4.18 3.79 3dhwE1 ILE 155 HB 0.08 -0.08 0.04 -0.04 1.89 1.90 3dhwE1 ILE 155 HG12 0.10 0.06 0.23 -0.04 1.49 1.84 3dhwE1 ILE 155 HG13 0.12 0.02 -0.13 -0.04 1.21 1.17 3dhwE1 ILE 155 HG23 0.08 0.10 0.11 -0.04 0.93 1.17 3dhwE1 ILE 155 HD13 0.08 -0.01 -0.00 -0.04 0.88 0.90 3dhwE1 THR 156 H 0.19 0.59 -0.14 -0.55 8.28 8.37 3dhwE1 THR 156 HA 0.15 0.05 0.87 -0.75 4.39 4.71 3dhwE1 THR 156 HB 0.19 -0.05 0.02 -0.04 4.32 4.44 3dhwE1 THR 156 HG23 0.20 0.00 0.03 -0.04 1.22 1.41 3dhwE1 LEU 157 H 0.22 1.14 0.09 -0.55 8.37 9.27 3dhwE1 LEU 157 HA 0.19 0.01 0.33 -0.75 4.35 4.12 3dhwE1 LEU 157 HB2 0.27 0.06 0.02 -0.04 1.64 1.95 3dhwE1 LEU 157 HB3 0.17 0.02 0.07 -0.04 1.64 1.86 3dhwE1 LEU 157 HG 0.12 -0.08 -0.15 -0.04 1.64 1.49 3dhwE1 LEU 157 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.83 3dhwE1 LEU 157 HD23 0.31 -0.02 -0.08 -0.04 0.89 1.07 3dhwE1 VAL 158 H 0.14 0.77 -0.17 -0.55 8.24 8.43 3dhwE1 VAL 158 HA 0.10 -0.06 0.37 -0.75 4.13 3.79 3dhwE1 VAL 158 HB 0.09 0.15 0.16 -0.04 2.12 2.48 3dhwE1 VAL 158 HG13 0.06 -0.03 -0.18 -0.04 0.97 0.78 3dhwE1 VAL 158 HG23 0.07 -0.00 0.01 -0.04 0.95 0.98 3dhwE1 GLY 159 H 0.13 0.45 -0.19 -0.55 8.43 8.27 3dhwE1 GLY 159 HA2 0.08 -0.03 0.49 -0.51 4.01 4.04 3dhwE1 GLY 159 HA3 0.09 0.11 0.31 -0.51 4.01 4.01 3dhwE1 TYR 160 H 0.33 0.51 -0.45 -0.55 8.29 8.13 3dhwE1 TYR 160 HA 0.50 -0.03 0.25 -0.75 4.56 4.53 3dhwE1 TYR 160 HB2 0.03 0.10 0.12 -0.04 3.06 3.27 3dhwE1 TYR 160 HB3 -0.02 0.20 0.20 -0.04 2.98 3.32 3dhwE1 TYR 160 HD2 -0.58 -0.04 -0.32 -0.04 7.15 6.17 3dhwE1 TYR 160 HE2 -0.51 0.06 -0.06 -0.04 6.85 6.30 3dhwE1 SER 161 H 0.23 0.60 -0.04 -0.55 8.46 8.70 3dhwE1 SER 161 HA 0.14 0.01 0.48 -0.75 4.49 4.37 3dhwE1 SER 161 HB2 0.06 0.12 0.09 -0.04 3.95 4.17 3dhwE1 SER 161 HB3 0.08 0.09 0.08 -0.04 3.93 4.13 3dhwE1 ALA 162 H 0.11 0.54 -0.27 -0.55 8.40 8.24 3dhwE1 ALA 162 HA 0.05 -0.19 0.28 -0.75 4.34 3.73 3dhwE1 ALA 162 HB3 0.06 0.06 0.08 -0.04 1.41 1.57 3dhwE1 MET 163 H 0.10 0.56 -0.21 -0.55 8.47 8.37 3dhwE1 MET 163 HA 0.03 0.07 0.97 -0.75 4.52 4.84 3dhwE1 MET 163 HB2 0.08 0.21 0.13 -0.04 2.15 2.53 3dhwE1 MET 163 HB3 0.03 -0.07 -0.10 -0.04 2.03 1.86 3dhwE1 MET 163 HG2 -0.01 0.03 0.02 -0.04 2.63 2.62 3dhwE1 MET 163 HG3 -0.05 -0.05 0.01 -0.04 2.56 2.43 3dhwE1 MET 163 HE3 -0.01 0.00 -0.08 -0.04 2.10 1.97 3dhwE1 GLY 164 H 0.17 0.38 -0.01 -0.55 8.43 8.43 3dhwE1 GLY 164 HA2 0.09 0.02 0.21 -0.51 4.01 3.82 3dhwE1 GLY 164 HA3 0.10 0.01 0.24 -0.51 4.01 3.85 3dhwE1 GLY 165 H 0.03 0.79 -0.28 -0.55 8.43 8.43 3dhwE1 GLY 165 HA2 -0.03 0.46 0.12 -0.51 4.01 4.04 3dhwE1 GLY 165 HA3 -0.02 -0.37 0.15 -0.51 4.01 3.27 3dhwE1 ALA 166 H -0.04 0.26 -0.50 -0.55 8.40 7.57 3dhwE1 ALA 166 HA -0.31 -0.11 0.06 -0.75 4.34 3.22 3dhwE1 ALA 166 HB3 -0.07 0.04 0.10 -0.04 1.41 1.44 3dhwE1 VAL 167 H -0.12 0.30 -0.76 -0.55 8.24 7.11 3dhwE1 VAL 167 HA -0.29 0.22 0.86 -0.75 4.13 4.17 3dhwE1 VAL 167 HB -0.07 -0.23 0.22 -0.04 2.12 2.00 3dhwE1 VAL 167 HG13 -0.15 0.01 0.02 -0.04 0.97 0.82 3dhwE1 VAL 167 HG23 -0.08 0.01 -0.15 -0.04 0.95 0.69 3dhwE1 GLY 168 H -0.05 0.05 0.11 -0.55 8.43 8.00 3dhwE1 GLY 168 HA2 -0.04 0.02 0.26 -0.51 4.01 3.74 3dhwE1 GLY 168 HA3 -0.02 -0.04 0.29 -0.51 4.01 3.73 3dhwE1 ALA 169 H -0.06 0.37 -0.54 -0.55 8.40 7.63 3dhwE1 ALA 169 HA -0.04 0.14 0.35 -0.75 4.34 4.03 3dhwE1 ALA 169 HB3 -0.02 -0.10 -0.19 -0.04 1.41 1.05 3dhwE1 GLY 170 H -0.02 -0.09 -0.13 -0.55 8.43 7.65 3dhwE1 GLY 170 HA2 -0.02 -0.08 0.31 -0.51 4.01 3.70 3dhwE1 GLY 170 HA3 -0.01 0.02 0.09 -0.51 4.01 3.60 3dhwE1 GLY 171 H 0.00 -0.12 0.22 -0.55 8.43 7.98 3dhwE1 GLY 171 HA2 0.01 0.37 0.91 -0.51 4.01 4.79 3dhwE1 GLY 171 HA3 0.03 0.07 0.21 -0.51 4.01 3.80 3dhwE1 LEU 172 H 0.02 0.01 0.19 -0.55 8.37 8.05 3dhwE1 LEU 172 HA 0.06 0.09 0.36 -0.75 4.35 4.11 3dhwE1 LEU 172 HB2 0.03 -0.05 0.10 -0.04 1.64 1.68 3dhwE1 LEU 172 HB3 0.05 0.09 -0.01 -0.04 1.64 1.72 3dhwE1 LEU 172 HG 0.02 -0.09 0.12 -0.04 1.64 1.65 3dhwE1 LEU 172 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 3dhwE1 LEU 172 HD23 0.06 0.04 -0.32 -0.04 0.89 0.62 3dhwE1 GLY 173 H 0.03 -0.00 -0.17 -0.55 8.43 7.73 3dhwE1 GLY 173 HA2 0.05 0.07 0.47 -0.51 4.01 4.09 3dhwE1 GLY 173 HA3 0.01 0.27 0.32 -0.51 4.01 4.10 3dhwE1 GLN 174 H 0.01 0.08 -0.48 -0.55 8.47 7.53 3dhwE1 GLN 174 HA 0.13 0.14 0.93 -0.75 4.36 4.82 3dhwE1 GLN 174 HB2 -0.05 0.11 -0.04 -0.04 2.15 2.13 3dhwE1 GLN 174 HB3 0.03 -0.06 0.08 -0.04 2.02 2.04 3dhwE1 GLN 174 HG2 -0.83 -0.11 -0.08 -0.04 2.40 1.34 3dhwE1 GLN 174 HG3 -0.29 0.04 -0.59 -0.04 2.39 1.51 3dhwE1 GLN 174 HE21 -0.40 -0.07 0.01 -0.04 6.97 6.46 3dhwE1 GLN 174 HE22 -1.72 -0.15 0.03 -0.04 7.69 5.81 3dhwE1 ILE 175 H 0.09 0.45 -0.29 -0.55 8.25 7.95 3dhwE1 ILE 175 HA 0.15 0.15 0.83 -0.75 4.18 4.56 3dhwE1 ILE 175 HB 0.17 -0.08 -0.02 -0.04 1.89 1.92 3dhwE1 ILE 175 HG12 0.09 0.41 0.21 -0.04 1.49 2.16 3dhwE1 ILE 175 HG13 0.12 -0.11 0.03 -0.04 1.21 1.21 3dhwE1 ILE 175 HG23 0.11 0.15 -0.02 -0.04 0.93 1.13 3dhwE1 ILE 175 HD13 0.09 -0.03 0.00 -0.04 0.88 0.90 3dhwE1 GLY 176 H 0.12 0.38 -0.06 -0.55 8.43 8.33 3dhwE1 GLY 176 HA2 0.18 0.02 0.36 -0.51 4.01 4.05 3dhwE1 GLY 176 HA3 0.11 0.12 0.24 -0.51 4.01 3.97 3dhwE1 TYR 177 H 0.18 0.35 -0.09 -0.55 8.29 8.19 3dhwE1 TYR 177 HA -0.01 0.00 0.44 -0.75 4.56 4.24 3dhwE1 TYR 177 HB2 -0.03 0.17 0.11 -0.04 3.06 3.27 3dhwE1 TYR 177 HB3 -0.03 -0.08 0.16 -0.04 2.98 2.99 3dhwE1 TYR 177 HD2 -0.08 0.01 -0.13 -0.04 7.15 6.91 3dhwE1 TYR 177 HE2 -0.24 -0.02 0.01 -0.04 6.85 6.56 3dhwE1 GLN 178 H 0.11 0.09 -0.88 -0.55 8.47 7.24 3dhwE1 GLN 178 HA -0.07 0.02 0.31 -0.75 4.36 3.87 3dhwE1 GLN 178 HB2 0.01 0.40 0.42 -0.04 2.15 2.94 3dhwE1 GLN 178 HB3 -0.35 0.07 0.07 -0.04 2.02 1.77 3dhwE1 GLN 178 HG2 -0.05 -0.12 0.05 -0.04 2.40 2.24 3dhwE1 GLN 178 HG3 -0.43 0.01 0.05 -0.04 2.39 1.98 3dhwE1 GLN 178 HE21 0.02 -0.01 0.04 -0.04 6.97 6.98 3dhwE1 GLN 178 HE22 -0.08 0.04 0.10 -0.04 7.69 7.71 3dhwE1 TYR 179 H -0.02 0.15 -0.81 -0.55 8.29 7.06 3dhwE1 TYR 179 HA -0.05 0.23 0.57 -0.75 4.56 4.56 3dhwE1 TYR 179 HB2 0.01 -0.02 -0.01 -0.04 3.06 3.00 3dhwE1 TYR 179 HB3 0.00 -0.17 -0.16 -0.04 2.98 2.61 3dhwE1 TYR 179 HD2 0.04 0.17 -0.07 -0.04 7.15 7.25 3dhwE1 TYR 179 HE2 0.05 -0.03 -0.00 -0.04 6.85 6.82 3dhwE1 GLY 180 H -0.17 0.16 -0.52 -0.55 8.43 7.35 3dhwE1 GLY 180 HA2 -0.15 0.15 0.91 -0.51 4.01 4.41 3dhwE1 GLY 180 HA3 -0.11 -0.09 0.31 -0.51 4.01 3.61 3dhwE1 TYR 181 H -0.43 0.20 0.18 -0.55 8.29 7.69 3dhwE1 TYR 181 HA -0.29 0.02 0.45 -0.75 4.56 3.98 3dhwE1 TYR 181 HB2 -1.04 -0.05 0.18 -0.04 3.06 2.11 3dhwE1 TYR 181 HB3 -1.05 0.06 0.17 -0.04 2.98 2.11 3dhwE1 TYR 181 HD2 -0.14 0.00 0.00 -0.04 7.15 6.97 3dhwE1 TYR 181 HE2 0.03 -0.02 0.00 -0.04 6.85 6.83 3dhwE1 ILE 182 H -0.25 0.29 -0.14 -0.55 8.25 7.61 3dhwE1 ILE 182 HA -0.20 0.08 0.71 -0.75 4.18 4.01 3dhwE1 ILE 182 HB -0.08 -0.04 0.11 -0.04 1.89 1.84 3dhwE1 ILE 182 HG12 -0.06 -0.04 0.09 -0.04 1.49 1.44 3dhwE1 ILE 182 HG13 -0.15 0.29 0.31 -0.04 1.21 1.62 3dhwE1 ILE 182 HG23 -0.07 -0.02 -0.13 -0.04 0.93 0.67 3dhwE1 ILE 182 HD13 0.07 -0.03 0.05 -0.04 0.88 0.94 3dhwE1 GLY 183 H -0.31 0.26 -0.17 -0.55 8.43 7.66 3dhwE1 GLY 183 HA2 0.01 -0.09 0.35 -0.51 4.01 3.78 3dhwE1 GLY 183 HA3 -0.13 0.26 0.72 -0.51 4.01 4.36 3dhwE1 TYR 184 H 0.28 0.22 0.24 -0.55 8.29 8.48 3dhwE1 TYR 184 HA 0.09 0.33 0.82 -0.75 4.56 5.05 3dhwE1 TYR 184 HB2 0.05 -0.05 0.06 -0.04 3.06 3.08 3dhwE1 TYR 184 HB3 0.04 -0.09 0.07 -0.04 2.98 2.96 3dhwE1 TYR 184 HD2 0.02 -0.08 -0.06 -0.04 7.15 6.98 3dhwE1 TYR 184 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.76 3dhwE1 ASN 185 H 0.17 0.28 0.07 -0.55 8.53 8.50 3dhwE1 ASN 185 HA 0.05 0.05 0.46 -0.75 4.76 4.58 3dhwE1 ASN 185 HB2 -0.00 0.19 -0.24 -0.04 2.88 2.79 3dhwE1 ASN 185 HB3 -0.08 -0.40 0.14 -0.04 2.79 2.41 3dhwE1 ASN 185 HD21 -0.40 0.02 0.09 -0.04 7.03 6.70 3dhwE1 ASN 185 HD22 -1.40 0.08 0.02 -0.04 7.74 6.40 3dhwE1 ALA 186 H 0.04 0.25 0.14 -0.55 8.40 8.28 3dhwE1 ALA 186 HA 0.04 0.16 0.58 -0.75 4.34 4.36 3dhwE1 ALA 186 HB3 0.03 0.04 0.09 -0.04 1.41 1.53 3dhwE1 THR 187 H -0.01 -0.08 -0.27 -0.55 8.28 7.37 3dhwE1 THR 187 HA -0.01 0.28 0.87 -0.75 4.39 4.78 3dhwE1 VAL 188 H -0.11 0.13 0.07 -0.55 8.24 7.79 3dhwE1 VAL 188 HA -0.03 0.15 0.41 -0.75 4.13 3.90 3dhwE1 VAL 188 HB -0.07 0.03 -0.03 -0.04 2.12 2.00 3dhwE1 VAL 188 HG13 -0.11 0.01 0.04 -0.04 0.97 0.87 3dhwE1 VAL 188 HG23 -0.41 0.03 -0.01 -0.04 0.95 0.52 3dhwE1 MET 189 H -0.03 0.17 -0.09 -0.55 8.47 7.98 3dhwE1 MET 189 HA 0.07 0.05 0.41 -0.75 4.52 4.29 3dhwE1 MET 189 HB2 0.12 0.03 0.09 -0.04 2.15 2.35 3dhwE1 MET 189 HB3 0.06 0.28 0.15 -0.04 2.03 2.48 3dhwE1 MET 189 HG2 0.05 -0.05 -0.16 -0.04 2.63 2.44 3dhwE1 MET 189 HG3 0.09 -0.07 0.02 -0.04 2.56 2.55 3dhwE1 MET 189 HE3 0.06 -0.05 -0.03 -0.04 2.10 2.05 3dhwE1 ASN 190 H 0.02 0.12 -0.49 -0.55 8.53 7.63 3dhwE1 ASN 190 HA 0.02 0.05 0.35 -0.75 4.76 4.42 3dhwE1 ASN 190 HB2 0.02 -0.05 -0.01 -0.04 2.88 2.80 3dhwE1 ASN 190 HB3 0.01 0.22 -0.13 -0.04 2.79 2.84 3dhwE1 ASN 190 HD21 0.01 -0.06 0.05 -0.04 7.03 6.99 3dhwE1 ASN 190 HD22 0.02 0.09 0.15 -0.04 7.74 7.96 3dhwE1 THR 191 H 0.01 0.32 -0.28 -0.55 8.28 7.78 3dhwE1 THR 191 HA 0.01 0.07 0.61 -0.75 4.39 4.33 3dhwE1 THR 191 HB 0.01 -0.03 0.04 -0.04 4.32 4.30 3dhwE1 THR 191 HG23 0.00 0.11 0.05 -0.04 1.22 1.35 3dhwE1 VAL 192 H 0.03 0.40 -0.31 -0.55 8.24 7.81 3dhwE1 VAL 192 HA 0.04 -0.00 0.42 -0.75 4.13 3.84 3dhwE1 VAL 192 HB 0.05 0.27 0.24 -0.04 2.12 2.64 3dhwE1 VAL 192 HG13 0.06 -0.03 -0.07 -0.04 0.97 0.88 3dhwE1 VAL 192 HG23 0.07 0.17 0.00 -0.04 0.95 1.14 3dhwE1 LEU 193 H 0.03 0.45 -0.22 -0.55 8.37 8.07 3dhwE1 LEU 193 HA 0.02 0.03 0.29 -0.75 4.35 3.93 3dhwE1 LEU 193 HB2 0.01 0.13 0.18 -0.04 1.64 1.92 3dhwE1 LEU 193 HB3 0.01 -0.02 0.00 -0.04 1.64 1.59 3dhwE1 LEU 193 HG 0.03 0.14 0.04 -0.04 1.64 1.80 3dhwE1 LEU 193 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 3dhwE1 LEU 193 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.85 3dhwE1 VAL 194 H 0.01 0.33 -0.23 -0.55 8.24 7.80 3dhwE1 VAL 194 HA -0.01 0.01 0.34 -0.75 4.13 3.72 3dhwE1 VAL 194 HB 0.01 0.12 0.18 -0.04 2.12 2.39 3dhwE1 VAL 194 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 3dhwE1 VAL 194 HG23 0.01 0.05 0.10 -0.04 0.95 1.06 3dhwE1 LEU 195 H 0.02 0.47 -0.36 -0.55 8.37 7.96 3dhwE1 LEU 195 HA 0.02 -0.01 0.27 -0.75 4.35 3.88 3dhwE1 LEU 195 HB2 0.03 0.17 0.17 -0.04 1.64 1.96 3dhwE1 LEU 195 HB3 0.03 0.33 0.27 -0.04 1.64 2.23 3dhwE1 LEU 195 HG 0.05 -0.04 -0.11 -0.04 1.64 1.50 3dhwE1 LEU 195 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 3dhwE1 LEU 195 HD23 0.05 -0.00 0.05 -0.04 0.89 0.94 3dhwE1 LEU 196 H 0.02 0.57 -0.16 -0.55 8.37 8.25 3dhwE1 LEU 196 HA 0.02 -0.00 0.51 -0.75 4.35 4.13 3dhwE1 LEU 196 HB2 0.01 0.24 0.22 -0.04 1.64 2.08 3dhwE1 LEU 196 HB3 0.01 -0.05 0.06 -0.04 1.64 1.61 3dhwE1 LEU 196 HG 0.03 0.06 0.08 -0.04 1.64 1.77 3dhwE1 LEU 196 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 3dhwE1 LEU 196 HD23 0.04 -0.03 -0.02 -0.04 0.89 0.84 3dhwE1 VAL 197 H -0.03 0.45 -0.14 -0.55 8.24 7.97 3dhwE1 VAL 197 HA -0.14 -0.00 0.16 -0.75 4.13 3.40 3dhwE1 VAL 197 HB -0.07 0.08 0.18 -0.04 2.12 2.27 3dhwE1 VAL 197 HG13 -0.24 -0.01 -0.11 -0.04 0.97 0.57 3dhwE1 VAL 197 HG23 -0.05 0.15 -0.01 -0.04 0.95 0.99 3dhwE1 ILE 198 H -0.03 0.58 -0.13 -0.55 8.25 8.11 3dhwE1 ILE 198 HA 0.03 0.03 0.55 -0.75 4.18 4.04 3dhwE1 ILE 198 HB 0.07 -0.06 0.06 -0.04 1.89 1.93 3dhwE1 ILE 198 HG12 0.03 -0.02 0.08 -0.04 1.49 1.53 3dhwE1 ILE 198 HG13 0.03 0.06 0.06 -0.04 1.21 1.32 3dhwE1 ILE 198 HG23 0.02 0.14 0.08 -0.04 0.93 1.13 3dhwE1 ILE 198 HD13 0.05 -0.04 -0.15 -0.04 0.88 0.70 3dhwE1 LEU 199 H 0.01 0.34 -0.32 -0.55 8.37 7.85 3dhwE1 LEU 199 HA 0.07 -0.02 0.47 -0.75 4.35 4.11 3dhwE1 LEU 199 HB2 0.04 0.16 0.22 -0.04 1.64 2.02 3dhwE1 LEU 199 HB3 0.03 0.25 0.32 -0.04 1.64 2.20 3dhwE1 LEU 199 HG 0.05 -0.02 -0.08 -0.04 1.64 1.55 3dhwE1 LEU 199 HD13 0.06 -0.02 0.02 -0.04 0.93 0.94 3dhwE1 LEU 199 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.86 3dhwE1 VAL 200 H -0.00 0.51 -0.11 -0.55 8.24 8.08 3dhwE1 VAL 200 HA 0.07 0.03 0.47 -0.75 4.13 3.95 3dhwE1 VAL 200 HB -0.06 0.11 0.11 -0.04 2.12 2.24 3dhwE1 VAL 200 HG13 0.08 -0.02 -0.09 -0.04 0.97 0.90 3dhwE1 VAL 200 HG23 0.02 0.03 0.04 -0.04 0.95 1.00 3dhwE1 TYR 201 H 0.10 0.35 -0.16 -0.55 8.29 8.03 3dhwE1 TYR 201 HA 0.09 0.03 0.38 -0.75 4.56 4.30 3dhwE1 TYR 201 HB2 0.15 0.15 0.22 -0.04 3.06 3.54 3dhwE1 TYR 201 HB3 0.37 -0.03 -0.00 -0.04 2.98 3.28 3dhwE1 TYR 201 HD2 0.09 -0.03 0.02 -0.04 7.15 7.18 3dhwE1 TYR 201 HE2 0.05 -0.02 -0.01 -0.04 6.85 6.83 3dhwE1 LEU 202 H 0.24 0.52 -0.17 -0.55 8.37 8.41 3dhwE1 LEU 202 HA 0.25 0.01 0.29 -0.75 4.35 4.14 3dhwE1 LEU 202 HB2 0.11 0.13 0.14 -0.04 1.64 1.98 3dhwE1 LEU 202 HB3 0.10 -0.04 0.02 -0.04 1.64 1.68 3dhwE1 LEU 202 HG 0.12 0.31 0.06 -0.04 1.64 2.09 3dhwE1 LEU 202 HD13 0.06 -0.03 -0.03 -0.04 0.93 0.89 3dhwE1 LEU 202 HD23 0.04 -0.03 -0.01 -0.04 0.89 0.86 3dhwE1 ILE 203 H 0.14 0.33 -0.37 -0.55 8.25 7.80 3dhwE1 ILE 203 HA 0.07 -0.04 0.30 -0.75 4.18 3.77 3dhwE1 ILE 203 HB 0.09 0.27 0.21 -0.04 1.89 2.43 3dhwE1 ILE 203 HG12 0.08 0.69 0.30 -0.04 1.49 2.52 3dhwE1 ILE 203 HG13 0.07 -0.12 -0.02 -0.04 1.21 1.10 3dhwE1 ILE 203 HG23 0.05 -0.04 -0.02 -0.04 0.93 0.88 3dhwE1 ILE 203 HD13 0.05 -0.05 -0.00 -0.04 0.88 0.83 3dhwE1 GLN 204 H 0.12 0.47 -0.13 -0.55 8.47 8.39 3dhwE1 GLN 204 HA 0.00 0.01 0.62 -0.75 4.36 4.25 3dhwE1 GLN 204 HB2 0.04 -0.01 0.10 -0.04 2.15 2.24 3dhwE1 GLN 204 HB3 0.00 0.05 0.17 -0.04 2.02 2.20 3dhwE1 GLN 204 HG2 -0.29 0.04 -0.20 -0.04 2.40 1.91 3dhwE1 GLN 204 HG3 -0.08 -0.03 0.05 -0.04 2.39 2.29 3dhwE1 GLN 204 HE21 -0.08 -0.04 -0.02 -0.04 6.97 6.79 3dhwE1 GLN 204 HE22 -0.16 0.02 -0.02 -0.04 7.69 7.49 3dhwE1 PHE 205 H 0.22 0.71 0.01 -0.55 8.34 8.72 3dhwE1 PHE 205 HA -0.01 0.05 0.49 -0.75 4.62 4.41 3dhwE1 PHE 205 HB2 0.02 0.06 0.09 -0.04 3.15 3.27 3dhwE1 PHE 205 HB3 0.00 -0.05 0.00 -0.04 3.06 2.97 3dhwE1 PHE 205 HD2 -0.00 0.11 -0.09 -0.04 7.28 7.25 3dhwE1 PHE 205 HE2 -0.17 -0.04 -0.02 -0.04 7.38 7.11 3dhwE1 PHE 205 HZ -0.16 -0.04 -0.02 -0.04 7.32 7.06 3dhwE1 ALA 206 H 0.11 0.35 -0.58 -0.55 8.40 7.74 3dhwE1 ALA 206 HA 0.07 -0.06 0.36 -0.75 4.34 3.95 3dhwE1 ALA 206 HB3 0.04 0.04 0.14 -0.04 1.41 1.59 3dhwE1 GLY 207 H 0.00 0.36 -0.34 -0.55 8.43 7.90 3dhwE1 GLY 207 HA2 -0.00 -0.10 0.37 -0.51 4.01 3.76 3dhwE1 GLY 207 HA3 -0.02 0.02 0.35 -0.51 4.01 3.85 3dhwE1 ASP 208 H 0.01 0.13 0.25 -0.55 8.40 8.25 3dhwE1 ASP 208 HA 0.00 0.08 0.39 -0.75 4.63 4.34 3dhwE1 ASP 208 HB2 0.03 0.10 -0.08 -0.04 2.71 2.72 3dhwE1 ASP 208 HB3 0.02 -0.10 0.05 -0.04 2.70 2.63