============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 16 0.840 -29.881 -31.026 -40.360 -99.200 -91.000 TYR 22 0.840 -29.862 -47.464 -36.519 -99.200 -91.000 PHE 23 1.000 -28.285 -51.006 -33.889 -99.200 -91.000 HIS 33 0.900 -22.209 -57.664 -34.151 -99.200 -91.000 TYR 40 0.840 -13.491 -48.564 -34.260 -99.200 -91.000 TRP 41 1.040 -13.892 -50.083 -44.827 -99.200 -91.000 TRP6 41 1.020 -15.570 -49.165 -46.209 -99.200 -91.000 PHE 56 1.000 -16.083 -41.796 -38.464 -99.200 -91.000 TYR 62 0.840 -24.841 -37.198 -44.829 -99.200 -91.000 TYR 66 0.840 -30.764 -45.901 -46.391 -99.200 -91.000 TYR 105 0.840 -9.700 -46.487 -49.438 -99.200 -91.000 HIS 108 0.900 -11.480 -53.222 -57.399 -99.200 -91.000 TRP 118 1.040 -27.617 -49.166 -53.289 -99.200 -91.000 TRP6 118 1.020 -28.389 -49.644 -51.112 -99.200 -91.000 TRP 128 1.040 -32.281 -35.190 -53.125 -99.200 -91.000 TRP6 128 1.020 -30.756 -34.555 -54.810 -99.200 -91.000 HIS 136 0.900 -14.597 -31.009 -36.832 -99.200 -91.000 PHE 138 1.000 -22.831 -26.883 -31.971 -99.200 -91.000 PHE 141 1.000 -19.212 -20.926 -34.928 -99.200 -91.000 HIS 144 0.900 -12.615 -18.230 -32.736 -99.200 -91.000 HIS 159 0.900 -6.372 -35.460 -26.610 -99.200 -91.000 PHE 163 1.000 -10.944 -37.159 -25.830 -99.200 -91.000 TYR 171 0.840 -27.092 -46.968 -31.834 -99.200 -91.000 PHE 173 1.000 -20.423 -41.319 -26.437 -99.200 -91.000 TYR 176 0.840 -25.249 -38.892 -25.403 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g33D1 GLY 23 HA2 0.01 0.06 0.16 -0.51 4.01 3.74 3g33D1 GLY 23 HA3 0.01 -0.06 0.26 -0.51 4.01 3.71 3g33D1 ASP 24 H 0.03 0.17 0.14 -0.55 8.40 8.19 3g33D1 ASP 24 HA 0.15 0.14 0.61 -0.75 4.63 4.77 3g33D1 ASP 24 HB2 0.05 0.02 0.14 -0.04 2.71 2.87 3g33D1 ASP 24 HB3 0.19 0.04 0.03 -0.04 2.70 2.92 3g33D1 GLN 25 H 0.03 0.13 -0.05 -0.55 8.47 8.04 3g33D1 GLN 25 HA 0.03 0.11 0.43 -0.75 4.36 4.17 3g33D1 GLN 25 HB2 0.02 0.03 0.05 -0.04 2.15 2.20 3g33D1 GLN 25 HB3 0.01 0.06 0.03 -0.04 2.02 2.08 3g33D1 GLN 25 HG2 0.03 0.06 0.04 -0.04 2.40 2.49 3g33D1 GLN 25 HG3 0.03 -0.08 0.07 -0.04 2.39 2.37 3g33D1 GLN 25 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 3g33D1 GLN 25 HE22 0.02 0.01 0.02 -0.04 7.69 7.70 3g33D1 ARG 26 H 0.01 0.22 -0.40 -0.55 8.46 7.74 3g33D1 ARG 26 HA -0.00 0.08 0.46 -0.75 4.34 4.11 3g33D1 ARG 26 HB2 0.01 0.18 0.03 -0.04 1.90 2.07 3g33D1 ARG 26 HB3 0.00 -0.01 0.03 -0.04 1.80 1.77 3g33D1 ARG 26 HG2 0.00 -0.03 -0.01 -0.04 1.67 1.59 3g33D1 ARG 26 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.62 3g33D1 ARG 26 HD2 0.01 0.10 0.02 -0.04 3.22 3.30 3g33D1 ARG 26 HD3 0.00 -0.04 0.01 -0.04 3.22 3.15 3g33D1 VAL 27 H -0.01 0.22 -0.35 -0.55 8.24 7.56 3g33D1 VAL 27 HA -0.07 0.09 0.48 -0.75 4.13 3.87 3g33D1 VAL 27 HB -0.09 0.08 0.14 -0.04 2.12 2.22 3g33D1 VAL 27 HG13 -0.15 -0.01 -0.02 -0.04 0.97 0.75 3g33D1 VAL 27 HG23 0.09 0.05 0.08 -0.04 0.95 1.13 3g33D1 LEU 28 H -0.12 0.44 -0.05 -0.55 8.37 8.09 3g33D1 LEU 28 HA -0.26 0.01 0.43 -0.75 4.35 3.78 3g33D1 LEU 28 HB2 -0.03 0.07 0.17 -0.04 1.64 1.81 3g33D1 LEU 28 HB3 -0.01 0.07 -0.05 -0.04 1.64 1.62 3g33D1 LEU 28 HG -0.19 -0.05 0.02 -0.04 1.64 1.38 3g33D1 LEU 28 HD13 0.09 0.02 -0.07 -0.04 0.93 0.93 3g33D1 LEU 28 HD23 0.12 -0.00 -0.03 -0.04 0.89 0.94 3g33D1 GLN 29 H -0.03 0.38 -0.18 -0.55 8.47 8.09 3g33D1 GLN 29 HA 0.00 0.04 0.34 -0.75 4.36 3.99 3g33D1 GLN 29 HB2 -0.01 0.09 0.10 -0.04 2.15 2.28 3g33D1 GLN 29 HB3 -0.00 -0.02 0.00 -0.04 2.02 1.96 3g33D1 GLN 29 HG2 0.00 -0.02 0.05 -0.04 2.40 2.39 3g33D1 GLN 29 HG3 -0.00 0.13 0.12 -0.04 2.39 2.60 3g33D1 GLN 29 HE21 0.00 -0.04 -0.01 -0.04 6.97 6.88 3g33D1 GLN 29 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 3g33D1 SER 30 H -0.04 0.30 -0.34 -0.55 8.46 7.83 3g33D1 SER 30 HA -0.00 0.03 0.44 -0.75 4.49 4.20 3g33D1 SER 30 HB2 -0.02 -0.03 0.01 -0.04 3.95 3.88 3g33D1 SER 30 HB3 -0.02 0.00 0.10 -0.04 3.93 3.98 3g33D1 LEU 31 H -0.11 0.60 -0.01 -0.55 8.37 8.31 3g33D1 LEU 31 HA -0.08 -0.00 0.41 -0.75 4.35 3.92 3g33D1 LEU 31 HB2 -0.22 0.09 0.21 -0.04 1.64 1.67 3g33D1 LEU 31 HB3 -0.44 -0.08 -0.05 -0.04 1.64 1.03 3g33D1 LEU 31 HG -0.31 0.12 0.07 -0.04 1.64 1.48 3g33D1 LEU 31 HD13 -0.77 -0.03 -0.04 -0.04 0.93 0.05 3g33D1 LEU 31 HD23 -0.23 -0.02 0.00 -0.04 0.89 0.60 3g33D1 LEU 32 H 0.07 0.70 -0.08 -0.55 8.37 8.51 3g33D1 LEU 32 HA 0.22 -0.10 0.37 -0.75 4.35 4.09 3g33D1 LEU 32 HB2 0.05 0.15 0.13 -0.04 1.64 1.93 3g33D1 LEU 32 HB3 0.05 -0.03 -0.02 -0.04 1.64 1.59 3g33D1 LEU 32 HG 0.16 0.06 0.04 -0.04 1.64 1.86 3g33D1 LEU 32 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.83 3g33D1 LEU 32 HD23 -0.00 -0.04 0.04 -0.04 0.89 0.84 3g33D1 ARG 33 H 0.04 0.49 -0.19 -0.55 8.46 8.24 3g33D1 ARG 33 HA 0.03 -0.04 0.37 -0.75 4.34 3.94 3g33D1 ARG 33 HB2 0.02 0.21 0.25 -0.04 1.90 2.34 3g33D1 ARG 33 HB3 0.02 -0.07 -0.01 -0.04 1.80 1.70 3g33D1 ARG 33 HG2 0.01 -0.07 0.07 -0.04 1.67 1.64 3g33D1 ARG 33 HG3 0.01 0.15 0.09 -0.04 1.67 1.87 3g33D1 ARG 33 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.14 3g33D1 ARG 33 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 3g33D1 LEU 34 H 0.06 0.49 -0.24 -0.55 8.37 8.13 3g33D1 LEU 34 HA 0.06 0.02 0.31 -0.75 4.35 3.98 3g33D1 LEU 34 HB2 0.12 0.11 0.14 -0.04 1.64 1.97 3g33D1 LEU 34 HB3 0.28 -0.07 0.03 -0.04 1.64 1.83 3g33D1 LEU 34 HG 0.05 0.21 0.04 -0.04 1.64 1.91 3g33D1 LEU 34 HD13 0.07 -0.02 -0.04 -0.04 0.93 0.90 3g33D1 LEU 34 HD23 0.09 -0.02 -0.02 -0.04 0.89 0.89 3g33D1 GLU 35 H 0.13 0.45 -0.12 -0.55 8.60 8.52 3g33D1 GLU 35 HA 0.20 0.01 0.27 -0.75 4.29 4.02 3g33D1 GLU 35 HB2 0.08 0.03 0.07 -0.04 2.09 2.23 3g33D1 GLU 35 HB3 0.13 -0.09 0.07 -0.04 1.99 2.06 3g33D1 GLU 35 HG2 0.31 -0.06 0.02 -0.04 2.34 2.57 3g33D1 GLU 35 HG3 0.17 0.46 0.24 -0.04 2.34 3.18 3g33D1 GLU 36 H 0.04 0.25 -0.27 -0.55 8.60 8.07 3g33D1 GLU 36 HA 0.02 0.02 0.31 -0.75 4.29 3.89 3g33D1 GLU 36 HB2 -0.01 0.07 0.07 -0.04 2.09 2.18 3g33D1 GLU 36 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.00 3g33D1 GLU 36 HG2 0.00 -0.04 0.05 -0.04 2.34 2.32 3g33D1 GLU 36 HG3 0.02 0.02 0.07 -0.04 2.34 2.40 3g33D1 ARG 37 H -0.06 0.67 -0.23 -0.55 8.46 8.29 3g33D1 ARG 37 HA -0.16 0.04 0.42 -0.75 4.34 3.89 3g33D1 ARG 37 HB2 -0.21 -0.07 0.11 -0.04 1.90 1.69 3g33D1 ARG 37 HB3 -0.57 0.09 0.09 -0.04 1.80 1.37 3g33D1 ARG 37 HG2 -0.75 0.03 -0.09 -0.04 1.67 0.81 3g33D1 ARG 37 HG3 -0.26 -0.04 0.07 -0.04 1.67 1.40 3g33D1 ARG 37 HD2 -0.19 -0.03 0.00 -0.04 3.22 2.96 3g33D1 ARG 37 HD3 -0.60 -0.01 -0.06 -0.04 3.22 2.51 3g33D1 TYR 38 H 0.04 0.44 -0.17 -0.55 8.29 8.05 3g33D1 TYR 38 HA 0.05 0.18 0.81 -0.75 4.56 4.85 3g33D1 TYR 38 HB2 0.05 0.05 0.16 -0.04 3.06 3.27 3g33D1 TYR 38 HB3 0.05 -0.03 0.15 -0.04 2.98 3.11 3g33D1 TYR 38 HD2 0.06 0.07 -0.10 -0.04 7.15 7.15 3g33D1 TYR 38 HE2 0.05 0.01 -0.18 -0.04 6.85 6.69 3g33D1 VAL 39 H 0.04 0.33 -0.41 -0.55 8.24 7.65 3g33D1 VAL 39 HA 0.09 0.18 0.85 -0.75 4.13 4.50 3g33D1 VAL 39 HB 0.04 0.02 0.09 -0.04 2.12 2.22 3g33D1 VAL 39 HG13 0.04 0.05 -0.15 -0.04 0.97 0.87 3g33D1 VAL 39 HG23 0.07 0.07 -0.16 -0.04 0.95 0.90 3g33D1 PRO 40 HA 0.08 -0.04 0.29 -0.51 4.44 4.26 3g33D1 PRO 40 HB2 0.09 -0.02 -0.12 -0.04 2.28 2.19 3g33D1 PRO 40 HB3 0.14 -0.00 -0.09 -0.04 2.02 2.03 3g33D1 PRO 40 HG2 0.09 0.03 -0.02 -0.04 2.03 2.09 3g33D1 PRO 40 HG3 0.10 -0.01 0.02 -0.04 2.03 2.10 3g33D1 PRO 40 HD2 0.07 0.24 0.17 -0.04 3.68 4.12 3g33D1 PRO 40 HD3 0.09 0.20 0.06 -0.04 3.65 3.96 3g33D1 ARG 41 H 0.05 0.06 0.16 -0.55 8.46 8.19 3g33D1 ARG 41 HA 0.02 0.17 0.37 -0.75 4.34 4.15 3g33D1 ARG 41 HB2 0.03 -0.04 0.16 -0.04 1.90 2.01 3g33D1 ARG 41 HB3 0.02 -0.04 -0.01 -0.04 1.80 1.73 3g33D1 ARG 41 HG2 0.01 0.06 0.08 -0.04 1.67 1.78 3g33D1 ARG 41 HG3 0.01 0.04 0.08 -0.04 1.67 1.77 3g33D1 ARG 41 HD2 0.00 0.00 0.02 -0.04 3.22 3.21 3g33D1 ARG 41 HD3 0.01 -0.05 0.02 -0.04 3.22 3.15 3g33D1 ALA 42 H 0.08 0.14 -0.05 -0.55 8.40 8.03 3g33D1 ALA 42 HA 0.04 0.18 0.64 -0.75 4.34 4.44 3g33D1 ALA 42 HB3 0.04 0.01 -0.09 -0.04 1.41 1.34 3g33D1 SER 43 H 0.05 0.16 0.09 -0.55 8.46 8.21 3g33D1 SER 43 HA 0.03 0.10 0.69 -0.75 4.49 4.56 3g33D1 SER 43 HB2 0.14 -0.07 0.03 -0.04 3.95 4.01 3g33D1 SER 43 HB3 0.10 0.07 0.08 -0.04 3.93 4.14 3g33D1 TYR 44 H -0.69 0.21 0.13 -0.55 8.29 7.38 3g33D1 TYR 44 HA -0.03 0.20 0.36 -0.75 4.56 4.33 3g33D1 TYR 44 HB2 -0.12 0.15 0.11 -0.04 3.06 3.16 3g33D1 TYR 44 HB3 -0.07 0.09 -0.03 -0.04 2.98 2.92 3g33D1 TYR 44 HD2 -0.28 0.03 -0.14 -0.04 7.15 6.73 3g33D1 TYR 44 HE2 -0.34 -0.02 -0.03 -0.04 6.85 6.42 3g33D1 PHE 45 H -0.25 0.13 -0.29 -0.55 8.34 7.38 3g33D1 PHE 45 HA 0.02 0.07 0.28 -0.75 4.62 4.24 3g33D1 PHE 45 HB2 -0.16 0.03 -0.00 -0.04 3.15 2.98 3g33D1 PHE 45 HB3 -0.10 0.07 0.11 -0.04 3.06 3.10 3g33D1 PHE 45 HD2 -0.33 0.07 -0.12 -0.04 7.28 6.85 3g33D1 PHE 45 HE2 -1.28 0.01 -0.19 -0.04 7.38 5.88 3g33D1 PHE 45 HZ -0.32 0.04 -0.05 -0.04 7.32 6.95 3g33D1 GLN 46 H 0.07 0.13 -0.93 -0.55 8.47 7.19 3g33D1 GLN 46 HA 0.07 0.19 0.79 -0.75 4.36 4.65 3g33D1 GLN 46 HB2 0.05 0.08 -0.03 -0.04 2.15 2.21 3g33D1 GLN 46 HB3 0.04 0.01 0.11 -0.04 2.02 2.14 3g33D1 GLN 46 HG2 0.05 0.04 -0.09 -0.04 2.40 2.36 3g33D1 GLN 46 HG3 0.07 -0.11 -0.29 -0.04 2.39 2.03 3g33D1 GLN 46 HE21 0.04 -0.00 -0.01 -0.04 6.97 6.95 3g33D1 GLN 46 HE22 0.06 -0.05 -0.06 -0.04 7.69 7.60 3g33D1 CYS 47 H 0.08 0.58 0.11 -0.55 8.50 8.72 3g33D1 CYS 47 HA 0.04 0.18 0.88 -0.75 4.58 4.92 3g33D1 CYS 47 HB2 0.05 0.12 0.05 -0.04 2.97 3.14 3g33D1 CYS 47 HB3 0.02 0.01 0.02 -0.04 2.97 2.98 3g33D1 VAL 48 H 0.10 0.32 0.10 -0.55 8.24 8.21 3g33D1 VAL 48 HA 0.06 0.20 0.81 -0.75 4.13 4.44 3g33D1 VAL 48 HB 0.13 -0.05 0.13 -0.04 2.12 2.29 3g33D1 VAL 48 HG13 0.07 -0.06 0.13 -0.04 0.97 1.07 3g33D1 VAL 48 HG23 0.03 0.05 0.01 -0.04 0.95 1.00 3g33D1 GLN 49 H 0.07 0.25 -0.80 -0.55 8.47 7.44 3g33D1 GLN 49 HA 0.09 0.18 0.22 -0.75 4.36 4.09 3g33D1 GLN 49 HB2 0.06 0.01 -0.16 -0.04 2.15 2.02 3g33D1 GLN 49 HB3 0.05 0.02 -0.13 -0.04 2.02 1.92 3g33D1 GLN 49 HG2 0.04 -0.01 -0.07 -0.04 2.40 2.32 3g33D1 GLN 49 HG3 0.04 0.03 0.07 -0.04 2.39 2.49 3g33D1 GLN 49 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 3g33D1 GLN 49 HE22 0.02 -0.02 0.01 -0.04 7.69 7.67 3g33D1 ARG 50 H 0.05 0.05 -0.43 -0.55 8.46 7.58 3g33D1 ARG 50 HA 0.03 0.11 0.43 -0.75 4.34 4.15 3g33D1 ARG 50 HB2 0.04 -0.05 0.04 -0.04 1.90 1.89 3g33D1 ARG 50 HB3 0.03 -0.01 -0.02 -0.04 1.80 1.77 3g33D1 ARG 50 HG2 0.03 0.02 -0.01 -0.04 1.67 1.67 3g33D1 ARG 50 HG3 0.03 0.01 -0.01 -0.04 1.67 1.66 3g33D1 ARG 50 HD2 0.03 0.01 -0.01 -0.04 3.22 3.21 3g33D1 ARG 50 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.17 3g33D1 GLU 51 H 0.05 0.02 -0.05 -0.55 8.60 8.08 3g33D1 GLU 51 HA 0.04 0.26 0.94 -0.75 4.29 4.77 3g33D1 GLU 51 HB2 0.04 -0.00 0.03 -0.04 2.09 2.12 3g33D1 GLU 51 HB3 0.03 -0.08 0.09 -0.04 1.99 1.99 3g33D1 GLU 51 HG2 0.03 0.14 -0.10 -0.04 2.34 2.37 3g33D1 GLU 51 HG3 0.03 -0.03 -0.33 -0.04 2.34 1.97 3g33D1 ILE 52 H 0.08 0.34 0.19 -0.55 8.25 8.32 3g33D1 ILE 52 HA 0.06 0.01 0.55 -0.75 4.18 4.05 3g33D1 ILE 52 HB 0.21 0.14 0.08 -0.04 1.89 2.28 3g33D1 ILE 52 HG12 0.09 -0.03 -0.04 -0.04 1.49 1.46 3g33D1 ILE 52 HG13 0.08 -0.06 0.13 -0.04 1.21 1.32 3g33D1 ILE 52 HG23 0.34 -0.03 -0.15 -0.04 0.93 1.05 3g33D1 ILE 52 HD13 0.07 -0.04 0.07 -0.04 0.88 0.94 3g33D1 LYS 53 H -0.04 0.15 0.21 -0.55 8.42 8.19 3g33D1 LYS 53 HA -0.19 0.27 0.48 -0.75 4.32 4.12 3g33D1 LYS 53 HB2 -0.58 -0.09 0.03 -0.04 1.87 1.20 3g33D1 LYS 53 HB3 -0.24 -0.06 0.12 -0.04 1.79 1.57 3g33D1 LYS 53 HG2 -0.03 0.22 0.13 -0.04 1.46 1.74 3g33D1 LYS 53 HG3 -0.02 0.03 -0.71 -0.04 1.46 0.73 3g33D1 LYS 53 HD2 0.22 -0.07 -0.05 -0.04 1.69 1.75 3g33D1 LYS 53 HD3 0.10 -0.06 0.01 -0.04 1.68 1.69 3g33D1 LYS 53 HE2 0.03 0.07 -0.03 -0.04 2.99 3.02 3g33D1 LYS 53 HE3 0.05 0.05 -0.10 -0.04 2.99 2.95 3g33D1 PRO 54 HA -0.68 0.08 0.39 -0.51 4.44 3.72 3g33D1 PRO 54 HB2 -0.30 0.05 0.06 -0.04 2.28 2.05 3g33D1 PRO 54 HB3 -0.59 0.05 0.11 -0.04 2.02 1.55 3g33D1 PRO 54 HG2 -0.48 0.10 0.10 -0.04 2.03 1.71 3g33D1 PRO 54 HG3 -1.51 0.06 0.09 -0.04 2.03 0.63 3g33D1 PRO 54 HD2 -0.36 0.14 0.23 -0.04 3.68 3.65 3g33D1 PRO 54 HD3 -0.83 0.24 0.18 -0.04 3.65 3.20 3g33D1 HIS 55 H -0.22 0.15 -0.25 -0.55 8.41 7.55 3g33D1 HIS 55 HA -0.00 0.12 0.46 -0.75 4.63 4.45 3g33D1 HIS 55 HB2 -0.01 0.05 0.07 -0.04 3.26 3.33 3g33D1 HIS 55 HB3 -0.04 0.04 0.09 -0.04 3.20 3.25 3g33D1 HIS 55 HD2 -0.08 0.01 0.03 -0.04 6.97 6.88 3g33D1 HIS 55 HE1 -0.01 0.05 -0.01 -0.04 7.75 7.73 3g33D1 MET 56 H -0.60 0.28 -0.13 -0.55 8.47 7.48 3g33D1 MET 56 HA 0.03 0.07 0.56 -0.75 4.52 4.43 3g33D1 MET 56 HB2 -0.12 0.02 0.21 -0.04 2.15 2.22 3g33D1 MET 56 HB3 -0.03 0.00 0.08 -0.04 2.03 2.05 3g33D1 MET 56 HG2 0.00 0.02 0.05 -0.04 2.63 2.66 3g33D1 MET 56 HG3 -0.66 -0.08 0.07 -0.04 2.56 1.85 3g33D1 MET 56 HE3 -0.00 -0.02 0.04 -0.04 2.10 2.08 3g33D1 ARG 57 H 0.03 0.37 -0.14 -0.55 8.46 8.16 3g33D1 ARG 57 HA 0.15 0.05 0.45 -0.75 4.34 4.24 3g33D1 ARG 57 HB2 0.36 -0.06 0.05 -0.04 1.90 2.21 3g33D1 ARG 57 HB3 0.23 0.15 0.14 -0.04 1.80 2.28 3g33D1 ARG 57 HG2 0.24 -0.02 0.06 -0.04 1.67 1.91 3g33D1 ARG 57 HG3 0.39 -0.02 -0.01 -0.04 1.67 1.98 3g33D1 ARG 57 HD2 0.34 -0.05 -0.08 -0.04 3.22 3.39 3g33D1 ARG 57 HD3 0.24 0.03 -0.32 -0.04 3.22 3.13 3g33D1 LYS 58 H 0.12 0.28 -0.20 -0.55 8.42 8.07 3g33D1 LYS 58 HA 0.22 0.23 0.75 -0.75 4.32 4.76 3g33D1 LYS 58 HB2 0.18 0.03 0.19 -0.04 1.87 2.22 3g33D1 LYS 58 HB3 0.30 -0.01 0.09 -0.04 1.79 2.13 3g33D1 LYS 58 HG2 0.20 0.33 0.22 -0.04 1.46 2.17 3g33D1 LYS 58 HG3 0.16 0.01 0.12 -0.04 1.46 1.71 3g33D1 LYS 58 HD2 0.10 -0.04 -0.00 -0.04 1.69 1.71 3g33D1 LYS 58 HD3 0.15 0.02 0.05 -0.04 1.68 1.85 3g33D1 LYS 58 HE2 0.15 -0.28 0.14 -0.04 2.99 2.96 3g33D1 LYS 58 HE3 0.08 0.02 0.04 -0.04 2.99 3.10 3g33D1 MET 59 H 0.15 0.54 0.03 -0.55 8.47 8.65 3g33D1 MET 59 HA 0.18 0.04 0.49 -0.75 4.52 4.48 3g33D1 MET 59 HB2 0.10 0.02 0.26 -0.04 2.15 2.49 3g33D1 MET 59 HB3 0.08 -0.03 0.03 -0.04 2.03 2.07 3g33D1 MET 59 HG2 0.12 0.13 0.12 -0.04 2.63 2.96 3g33D1 MET 59 HG3 0.11 -0.06 0.01 -0.04 2.56 2.58 3g33D1 MET 59 HE3 0.03 -0.01 0.02 -0.04 2.10 2.11 3g33D1 LEU 60 H 0.15 0.47 -0.33 -0.55 8.37 8.11 3g33D1 LEU 60 HA 0.20 0.03 0.51 -0.75 4.35 4.33 3g33D1 LEU 60 HB2 0.09 0.02 0.08 -0.04 1.64 1.78 3g33D1 LEU 60 HB3 0.15 0.15 0.08 -0.04 1.64 1.99 3g33D1 LEU 60 HG 0.25 -0.02 -0.14 -0.04 1.64 1.70 3g33D1 LEU 60 HD13 0.10 -0.03 -0.02 -0.04 0.93 0.93 3g33D1 LEU 60 HD23 0.09 -0.01 -0.05 -0.04 0.89 0.88 3g33D1 ALA 61 H 0.23 0.27 -0.35 -0.55 8.40 8.00 3g33D1 ALA 61 HA 0.29 0.00 0.38 -0.75 4.34 4.27 3g33D1 ALA 61 HB3 0.19 0.09 0.21 -0.04 1.41 1.86 3g33D1 TYR 62 H 0.37 0.49 -0.16 -0.55 8.29 8.44 3g33D1 TYR 62 HA -0.02 0.05 0.47 -0.75 4.56 4.30 3g33D1 TYR 62 HB2 0.10 0.12 0.12 -0.04 3.06 3.35 3g33D1 TYR 62 HB3 0.04 -0.03 0.02 -0.04 2.98 2.97 3g33D1 TYR 62 HD2 0.05 0.16 0.04 -0.04 7.15 7.35 3g33D1 TYR 62 HE2 0.05 -0.00 -0.02 -0.04 6.85 6.83 3g33D1 TRP 63 H 0.38 0.32 -0.37 -0.55 7.97 7.75 3g33D1 TRP 63 HA 0.01 0.05 0.55 -0.75 4.62 4.48 3g33D1 TRP 63 HB2 0.04 0.04 0.12 -0.04 3.23 3.39 3g33D1 TRP 63 HB3 0.04 0.15 0.15 -0.04 3.23 3.53 3g33D1 TRP 63 HD1 0.02 -0.00 0.05 -0.04 7.22 7.25 3g33D1 TRP 63 HE1 0.06 0.14 0.02 -0.04 10.20 10.38 3g33D1 TRP 63 HE3 0.01 0.10 -0.10 -0.04 7.59 7.56 3g33D1 TRP 63 HZ2 0.05 -0.01 -0.39 -0.04 7.44 7.05 3g33D1 TRP 63 HZ3 -0.03 -0.05 -0.13 -0.04 7.13 6.88 3g33D1 TRP 63 HH2 -0.02 -0.02 -0.07 -0.04 7.19 7.03 3g33D1 MET 64 H 0.19 0.50 -0.15 -0.55 8.47 8.47 3g33D1 MET 64 HA -0.46 0.01 0.49 -0.75 4.52 3.81 3g33D1 MET 64 HB2 0.37 0.19 0.12 -0.04 2.15 2.79 3g33D1 MET 64 HB3 0.17 -0.07 0.01 -0.04 2.03 2.10 3g33D1 MET 64 HG2 0.17 -0.08 -0.04 -0.04 2.63 2.64 3g33D1 MET 64 HG3 0.32 0.30 0.02 -0.04 2.56 3.16 3g33D1 MET 64 HE3 0.18 -0.02 -0.03 -0.04 2.10 2.19 3g33D1 LEU 65 H -0.30 0.46 -0.23 -0.55 8.37 7.76 3g33D1 LEU 65 HA -0.84 -0.01 0.43 -0.75 4.35 3.17 3g33D1 LEU 65 HB2 -0.94 0.12 0.10 -0.04 1.64 0.87 3g33D1 LEU 65 HB3 -0.34 0.12 0.12 -0.04 1.64 1.50 3g33D1 LEU 65 HG -0.34 -0.03 -0.11 -0.04 1.64 1.12 3g33D1 LEU 65 HD13 -0.80 -0.01 0.01 -0.04 0.93 0.09 3g33D1 LEU 65 HD23 -0.29 0.01 -0.05 -0.04 0.89 0.53 3g33D1 GLU 66 H -0.22 0.53 -0.17 -0.55 8.60 8.20 3g33D1 GLU 66 HA -0.16 0.03 0.42 -0.75 4.29 3.82 3g33D1 GLU 66 HB2 -0.17 0.11 0.22 -0.04 2.09 2.21 3g33D1 GLU 66 HB3 -0.14 -0.03 -0.03 -0.04 1.99 1.75 3g33D1 GLU 66 HG2 -0.03 -0.04 0.05 -0.04 2.34 2.27 3g33D1 GLU 66 HG3 0.02 0.12 0.07 -0.04 2.34 2.50 3g33D1 VAL 67 H -0.58 0.48 -0.25 -0.55 8.24 7.34 3g33D1 VAL 67 HA -0.77 0.03 0.35 -0.75 4.13 2.99 3g33D1 VAL 67 HB -0.73 0.12 0.15 -0.04 2.12 1.62 3g33D1 VAL 67 HG13 -0.76 -0.03 -0.14 -0.04 0.97 0.00 3g33D1 VAL 67 HG23 -1.50 0.06 0.06 -0.04 0.95 -0.47 3g33D1 CYS 68 H -0.35 0.53 -0.18 -0.55 8.50 7.95 3g33D1 CYS 68 HA -0.18 -0.01 0.40 -0.75 4.58 4.02 3g33D1 CYS 68 HB2 -0.22 0.11 0.11 -0.04 2.97 2.92 3g33D1 CYS 68 HB3 -0.11 -0.04 -0.05 -0.04 2.97 2.73 3g33D1 GLU 69 H -0.22 0.67 -0.07 -0.55 8.60 8.42 3g33D1 GLU 69 HA -0.10 0.03 0.47 -0.75 4.29 3.94 3g33D1 GLU 69 HB2 -0.14 0.10 0.12 -0.04 2.09 2.13 3g33D1 GLU 69 HB3 -0.09 -0.05 0.04 -0.04 1.99 1.85 3g33D1 GLU 69 HG2 -0.20 0.05 0.07 -0.04 2.34 2.22 3g33D1 GLU 69 HG3 -0.15 -0.04 -0.02 -0.04 2.34 2.09 3g33D1 GLU 70 H -0.16 0.41 -0.41 -0.55 8.60 7.89 3g33D1 GLU 70 HA -0.03 0.03 0.51 -0.75 4.29 4.05 3g33D1 GLU 70 HB2 -0.11 0.34 0.18 -0.04 2.09 2.46 3g33D1 GLU 70 HB3 -0.02 0.00 0.09 -0.04 1.99 2.02 3g33D1 GLU 70 HG2 0.22 -0.06 -0.01 -0.04 2.34 2.44 3g33D1 GLU 70 HG3 0.07 -0.03 0.03 -0.04 2.34 2.37 3g33D1 GLN 71 H -0.12 0.61 0.03 -0.55 8.47 8.44 3g33D1 GLN 71 HA 0.00 0.08 0.55 -0.75 4.36 4.24 3g33D1 GLN 71 HB2 -0.11 0.17 0.15 -0.04 2.15 2.32 3g33D1 GLN 71 HB3 -0.05 -0.07 0.03 -0.04 2.02 1.89 3g33D1 GLN 71 HG2 0.00 -0.10 0.00 -0.04 2.40 2.27 3g33D1 GLN 71 HG3 0.01 0.01 0.06 -0.04 2.39 2.43 3g33D1 GLN 71 HE21 0.18 -0.00 -0.03 -0.04 6.97 7.08 3g33D1 GLN 71 HE22 0.10 -0.08 -0.00 -0.04 7.69 7.66 3g33D1 ARG 72 H -0.06 0.16 -0.90 -0.55 8.46 7.11 3g33D1 ARG 72 HA -0.05 0.03 0.27 -0.75 4.34 3.85 3g33D1 ARG 72 HB2 -0.02 0.05 -0.39 -0.04 1.90 1.50 3g33D1 ARG 72 HB3 -0.02 -0.09 0.21 -0.04 1.80 1.85 3g33D1 ARG 72 HG2 -0.03 0.19 -0.01 -0.04 1.67 1.78 3g33D1 ARG 72 HG3 -0.02 -0.07 -0.02 -0.04 1.67 1.52 3g33D1 ARG 72 HD2 -0.02 -0.08 0.02 -0.04 3.22 3.10 3g33D1 ARG 72 HD3 -0.03 0.02 0.05 -0.04 3.22 3.22 3g33D1 CYS 73 H -0.07 0.36 -0.23 -0.55 8.50 8.00 3g33D1 CYS 73 HA -0.04 0.05 0.36 -0.75 4.58 4.19 3g33D1 CYS 73 HB2 -0.08 -0.04 -0.04 -0.04 2.97 2.77 3g33D1 CYS 73 HB3 -0.06 -0.07 0.05 -0.04 2.97 2.86 3g33D1 GLU 74 H -0.04 0.08 0.14 -0.55 8.60 8.23 3g33D1 GLU 74 HA -0.05 0.11 0.54 -0.75 4.29 4.13 3g33D1 GLU 74 HB2 -0.06 -0.01 0.12 -0.04 2.09 2.10 3g33D1 GLU 74 HB3 -0.07 -0.07 0.09 -0.04 1.99 1.90 3g33D1 GLU 74 HG2 -0.03 -0.02 0.16 -0.04 2.34 2.41 3g33D1 GLU 74 HG3 -0.03 0.22 0.18 -0.04 2.34 2.67 3g33D1 GLU 75 H -0.09 0.17 0.16 -0.55 8.60 8.30 3g33D1 GLU 75 HA -0.08 0.13 0.22 -0.75 4.29 3.80 3g33D1 GLU 75 HB2 -0.15 -0.04 0.09 -0.04 2.09 1.95 3g33D1 GLU 75 HB3 -0.07 -0.00 0.03 -0.04 1.99 1.91 3g33D1 GLU 75 HG2 -0.01 0.06 0.07 -0.04 2.34 2.42 3g33D1 GLU 75 HG3 0.08 0.00 0.04 -0.04 2.34 2.42 3g33D1 GLU 76 H -0.25 0.02 -0.69 -0.55 8.60 7.14 3g33D1 GLU 76 HA -0.34 0.06 0.35 -0.75 4.29 3.61 3g33D1 GLU 76 HB2 -0.14 0.08 -0.04 -0.04 2.09 1.95 3g33D1 GLU 76 HB3 -0.13 0.02 -0.02 -0.04 1.99 1.82 3g33D1 GLU 76 HG2 -0.12 -0.02 -0.11 -0.04 2.34 2.05 3g33D1 GLU 76 HG3 -0.79 -0.10 -0.13 -0.04 2.34 1.28 3g33D1 VAL 77 H -0.10 0.45 -0.20 -0.55 8.24 7.84 3g33D1 VAL 77 HA -0.08 0.08 0.18 -0.75 4.13 3.56 3g33D1 VAL 77 HB -0.04 0.05 0.03 -0.04 2.12 2.12 3g33D1 VAL 77 HG13 -0.03 -0.02 -0.20 -0.04 0.97 0.69 3g33D1 VAL 77 HG23 -0.05 0.01 -0.06 -0.04 0.95 0.82 3g33D1 PHE 78 H 0.07 0.20 -0.21 -0.55 8.34 7.85 3g33D1 PHE 78 HA -0.11 0.01 0.24 -0.75 4.62 4.00 3g33D1 PHE 78 HB2 -0.12 -0.01 0.02 -0.04 3.15 3.00 3g33D1 PHE 78 HB3 -0.10 0.11 0.05 -0.04 3.06 3.08 3g33D1 PHE 78 HD2 -0.09 -0.02 -0.09 -0.04 7.28 7.03 3g33D1 PHE 78 HE2 -0.08 0.11 -0.00 -0.04 7.38 7.36 3g33D1 PHE 78 HZ -0.12 0.00 -0.18 -0.04 7.32 6.98 3g33D1 PRO 79 HA -0.50 0.07 0.38 -0.51 4.44 3.88 3g33D1 PRO 79 HB2 -0.10 0.03 -0.01 -0.04 2.28 2.15 3g33D1 PRO 79 HB3 -0.11 0.01 0.05 -0.04 2.02 1.93 3g33D1 PRO 79 HG2 0.01 -0.00 0.01 -0.04 2.03 2.01 3g33D1 PRO 79 HG3 0.02 0.05 -0.02 -0.04 2.03 2.04 3g33D1 PRO 79 HD2 -0.05 0.17 -0.38 -0.04 3.68 3.39 3g33D1 PRO 79 HD3 0.21 0.07 0.05 -0.04 3.65 3.94 3g33D1 LEU 80 H -0.19 0.48 -0.30 -0.55 8.37 7.81 3g33D1 LEU 80 HA -0.33 0.02 0.44 -0.75 4.35 3.72 3g33D1 LEU 80 HB2 -0.18 0.22 0.12 -0.04 1.64 1.75 3g33D1 LEU 80 HB3 -0.28 0.00 0.08 -0.04 1.64 1.40 3g33D1 LEU 80 HG -0.18 -0.04 0.00 -0.04 1.64 1.39 3g33D1 LEU 80 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.83 3g33D1 LEU 80 HD23 -0.65 0.00 0.05 -0.04 0.89 0.25 3g33D1 ALA 81 H -0.23 0.79 0.04 -0.55 8.40 8.45 3g33D1 ALA 81 HA -0.15 0.01 0.37 -0.75 4.34 3.81 3g33D1 ALA 81 HB3 -0.03 0.01 -0.05 -0.04 1.41 1.30 3g33D1 MET 82 H -0.33 0.58 -0.16 -0.55 8.47 8.01 3g33D1 MET 82 HA -0.08 -0.05 0.48 -0.75 4.52 4.12 3g33D1 MET 82 HB2 -0.36 0.10 0.14 -0.04 2.15 1.99 3g33D1 MET 82 HB3 -0.15 0.02 0.06 -0.04 2.03 1.92 3g33D1 MET 82 HG2 -0.84 0.07 -0.04 -0.04 2.63 1.78 3g33D1 MET 82 HG3 -0.63 0.09 -0.06 -0.04 2.56 1.92 3g33D1 MET 82 HE3 0.08 0.06 0.07 -0.04 2.10 2.27 3g33D1 ASN 83 H -0.25 0.46 -0.23 -0.55 8.53 7.96 3g33D1 ASN 83 HA -0.02 0.03 0.52 -0.75 4.76 4.54 3g33D1 ASN 83 HB2 -0.13 -0.02 0.16 -0.04 2.88 2.85 3g33D1 ASN 83 HB3 -0.36 0.23 0.26 -0.04 2.79 2.88 3g33D1 ASN 83 HD21 0.13 0.17 0.01 -0.04 7.03 7.30 3g33D1 ASN 83 HD22 0.04 -0.03 0.11 -0.04 7.74 7.81 3g33D1 TYR 84 H -0.31 0.50 -0.07 -0.55 8.29 7.87 3g33D1 TYR 84 HA 0.04 0.06 0.42 -0.75 4.56 4.33 3g33D1 TYR 84 HB2 -0.01 0.09 0.18 -0.04 3.06 3.28 3g33D1 TYR 84 HB3 -0.00 -0.08 0.02 -0.04 2.98 2.88 3g33D1 TYR 84 HD2 -0.01 -0.01 0.03 -0.04 7.15 7.13 3g33D1 TYR 84 HE2 -0.03 -0.02 -0.03 -0.04 6.85 6.72 3g33D1 LEU 85 H 0.08 0.56 -0.12 -0.55 8.37 8.35 3g33D1 LEU 85 HA 0.08 -0.04 0.35 -0.75 4.35 3.98 3g33D1 LEU 85 HB2 0.06 0.04 0.12 -0.04 1.64 1.81 3g33D1 LEU 85 HB3 0.05 0.17 0.21 -0.04 1.64 2.03 3g33D1 LEU 85 HG 0.04 -0.03 -0.20 -0.04 1.64 1.41 3g33D1 LEU 85 HD13 0.05 -0.03 -0.05 -0.04 0.93 0.86 3g33D1 LEU 85 HD23 0.11 -0.00 -0.01 -0.04 0.89 0.95 3g33D1 ASP 86 H 0.07 0.68 -0.05 -0.55 8.40 8.55 3g33D1 ASP 86 HA -0.04 -0.08 0.35 -0.75 4.63 4.10 3g33D1 ASP 86 HB2 0.11 0.19 0.18 -0.04 2.71 3.15 3g33D1 ASP 86 HB3 0.23 -0.05 0.01 -0.04 2.70 2.85 3g33D1 ARG 87 H 0.10 0.59 -0.16 -0.55 8.46 8.43 3g33D1 ARG 87 HA 0.06 -0.06 0.45 -0.75 4.34 4.03 3g33D1 ARG 87 HB2 0.15 0.10 0.16 -0.04 1.90 2.27 3g33D1 ARG 87 HB3 0.10 -0.02 0.03 -0.04 1.80 1.87 3g33D1 ARG 87 HG2 0.10 -0.07 -0.03 -0.04 1.67 1.64 3g33D1 ARG 87 HG3 0.12 0.04 0.06 -0.04 1.67 1.84 3g33D1 ARG 87 HD2 0.20 -0.01 -0.09 -0.04 3.22 3.28 3g33D1 ARG 87 HD3 0.23 -0.00 -0.17 -0.04 3.22 3.24 3g33D1 TYR 88 H 0.16 0.63 -0.15 -0.55 8.29 8.38 3g33D1 TYR 88 HA -0.02 0.06 0.51 -0.75 4.56 4.35 3g33D1 TYR 88 HB2 0.01 0.04 0.09 -0.04 3.06 3.16 3g33D1 TYR 88 HB3 -0.01 0.10 0.16 -0.04 2.98 3.19 3g33D1 TYR 88 HD2 -0.01 0.05 -0.12 -0.04 7.15 7.04 3g33D1 TYR 88 HE2 0.03 -0.03 -0.11 -0.04 6.85 6.70 3g33D1 LEU 89 H -0.11 0.64 -0.01 -0.55 8.37 8.34 3g33D1 LEU 89 HA -0.19 0.16 0.52 -0.75 4.35 4.08 3g33D1 LEU 89 HB2 -1.18 0.10 0.09 -0.04 1.64 0.61 3g33D1 LEU 89 HB3 -1.07 -0.14 0.07 -0.04 1.64 0.46 3g33D1 LEU 89 HG -0.07 0.18 0.04 -0.04 1.64 1.75 3g33D1 LEU 89 HD13 -0.14 -0.04 -0.08 -0.04 0.93 0.62 3g33D1 LEU 89 HD23 0.02 -0.02 0.00 -0.04 0.89 0.85 3g33D1 SER 90 H -0.16 0.31 -0.60 -0.55 8.46 7.47 3g33D1 SER 90 HA 0.07 -0.05 0.45 -0.75 4.49 4.20 3g33D1 SER 90 HB2 -0.00 0.25 0.16 -0.04 3.95 4.33 3g33D1 SER 90 HB3 0.05 -0.13 0.06 -0.04 3.93 3.87 3g33D1 CYS 91 H -0.15 0.25 -0.17 -0.55 8.50 7.88 3g33D1 CYS 91 HA -0.06 0.16 0.91 -0.75 4.58 4.85 3g33D1 CYS 91 HB2 -0.08 -0.05 0.10 -0.04 2.97 2.90 3g33D1 CYS 91 HB3 -0.05 -0.02 -0.03 -0.04 2.97 2.82 3g33D1 VAL 92 H -0.27 0.35 0.01 -0.55 8.24 7.78 3g33D1 VAL 92 HA -0.18 0.23 1.00 -0.75 4.13 4.43 3g33D1 VAL 92 HB -1.01 0.09 0.14 -0.04 2.12 1.30 3g33D1 VAL 92 HG13 -0.19 -0.04 -0.20 -0.04 0.97 0.49 3g33D1 VAL 92 HG23 -0.50 -0.01 -0.08 -0.04 0.95 0.32 3g33D1 PRO 93 HA -0.00 0.05 0.54 -0.51 4.44 4.52 3g33D1 PRO 93 HB2 0.01 -0.06 0.19 -0.04 2.28 2.38 3g33D1 PRO 93 HB3 0.01 0.18 0.07 -0.04 2.02 2.24 3g33D1 PRO 93 HG2 -0.01 -0.01 0.09 -0.04 2.03 2.06 3g33D1 PRO 93 HG3 -0.02 0.08 -0.02 -0.04 2.03 2.03 3g33D1 PRO 93 HD2 -0.05 0.03 0.16 -0.04 3.68 3.78 3g33D1 PRO 93 HD3 -0.07 0.37 0.14 -0.04 3.65 4.05 3g33D1 THR 94 H 0.07 0.23 0.17 -0.55 8.28 8.21 3g33D1 THR 94 HA 0.15 0.15 0.65 -0.75 4.39 4.59 3g33D1 ARG 95 H 0.14 0.09 0.10 -0.55 8.46 8.25 3g33D1 ARG 95 HA 0.06 0.24 0.75 -0.75 4.34 4.63 3g33D1 ARG 95 HB2 0.08 -0.04 0.06 -0.04 1.90 1.95 3g33D1 ARG 95 HB3 0.04 -0.08 0.09 -0.04 1.80 1.82 3g33D1 ARG 95 HG2 0.05 0.07 -0.08 -0.04 1.67 1.67 3g33D1 ARG 95 HG3 0.08 0.06 -0.10 -0.04 1.67 1.67 3g33D1 ARG 95 HD2 0.07 -0.02 -0.00 -0.04 3.22 3.23 3g33D1 ARG 95 HD3 0.05 -0.02 0.00 -0.04 3.22 3.20 3g33D1 LYS 96 H 0.03 0.20 0.12 -0.55 8.42 8.21 3g33D1 LYS 96 HA 0.01 0.12 0.29 -0.75 4.32 3.98 3g33D1 LYS 96 HB2 0.02 0.12 0.12 -0.04 1.87 2.08 3g33D1 LYS 96 HB3 0.01 -0.05 0.16 -0.04 1.79 1.87 3g33D1 LYS 96 HG2 -0.01 -0.02 -0.28 -0.04 1.46 1.10 3g33D1 LYS 96 HG3 -0.00 0.02 0.02 -0.04 1.46 1.46 3g33D1 LYS 96 HD2 0.02 0.08 0.04 -0.04 1.69 1.79 3g33D1 LYS 96 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 3g33D1 LYS 96 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 3g33D1 LYS 96 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 3g33D1 ALA 97 H -0.00 0.11 -0.09 -0.55 8.40 7.87 3g33D1 ALA 97 HA -0.06 0.12 0.36 -0.75 4.34 4.02 3g33D1 ALA 97 HB3 -0.03 0.03 0.07 -0.04 1.41 1.44 3g33D1 GLN 98 H -0.03 0.24 -0.51 -0.55 8.47 7.62 3g33D1 GLN 98 HA -0.25 0.12 0.61 -0.75 4.36 4.08 3g33D1 GLN 98 HB2 0.03 0.06 0.04 -0.04 2.15 2.23 3g33D1 GLN 98 HB3 -0.39 -0.00 0.12 -0.04 2.02 1.71 3g33D1 GLN 98 HG2 -0.03 0.04 -0.04 -0.04 2.40 2.33 3g33D1 GLN 98 HG3 0.02 -0.10 -0.10 -0.04 2.39 2.17 3g33D1 GLN 98 HE21 0.24 0.06 -0.00 -0.04 6.97 7.23 3g33D1 GLN 98 HE22 0.18 0.01 -0.02 -0.04 7.69 7.82 3g33D1 LEU 99 H -0.09 0.45 -0.37 -0.55 8.37 7.81 3g33D1 LEU 99 HA -0.06 0.07 0.34 -0.75 4.35 3.95 3g33D1 LEU 99 HB2 -0.02 0.12 0.13 -0.04 1.64 1.82 3g33D1 LEU 99 HB3 -0.07 -0.01 0.11 -0.04 1.64 1.63 3g33D1 LEU 99 HG -0.01 -0.02 -0.15 -0.04 1.64 1.42 3g33D1 LEU 99 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.88 3g33D1 LEU 99 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79 3g33D1 GLN 100 H -0.18 0.22 -0.09 -0.55 8.47 7.89 3g33D1 GLN 100 HA -0.24 0.09 0.38 -0.75 4.36 3.84 3g33D1 GLN 100 HB2 -0.32 0.04 0.09 -0.04 2.15 1.91 3g33D1 GLN 100 HB3 -0.26 0.03 0.02 -0.04 2.02 1.76 3g33D1 GLN 100 HG2 -0.45 -0.04 -0.12 -0.04 2.40 1.75 3g33D1 GLN 100 HG3 -1.12 0.01 0.03 -0.04 2.39 1.28 3g33D1 GLN 100 HE21 -0.40 0.07 -0.01 -0.04 6.97 6.59 3g33D1 GLN 100 HE22 -1.22 0.02 -0.01 -0.04 7.69 6.44 3g33D1 LEU 101 H -0.27 0.13 -0.37 -0.55 8.37 7.31 3g33D1 LEU 101 HA -0.21 0.03 0.38 -0.75 4.35 3.79 3g33D1 LEU 101 HB2 -0.41 -0.00 0.05 -0.04 1.64 1.23 3g33D1 LEU 101 HB3 -0.67 0.12 0.09 -0.04 1.64 1.15 3g33D1 LEU 101 HG -1.27 0.05 -0.31 -0.04 1.64 0.06 3g33D1 LEU 101 HD13 -0.31 -0.01 -0.14 -0.04 0.93 0.43 3g33D1 LEU 101 HD23 -1.47 0.00 -0.02 -0.04 0.89 -0.64 3g33D1 LEU 102 H -0.35 0.56 -0.13 -0.55 8.37 7.91 3g33D1 LEU 102 HA -0.13 -0.01 0.38 -0.75 4.35 3.83 3g33D1 LEU 102 HB2 -0.11 0.00 0.10 -0.04 1.64 1.58 3g33D1 LEU 102 HB3 -0.08 0.14 0.16 -0.04 1.64 1.81 3g33D1 LEU 102 HG -0.06 -0.01 -0.22 -0.04 1.64 1.31 3g33D1 LEU 102 HD13 -0.40 -0.01 0.01 -0.04 0.93 0.48 3g33D1 LEU 102 HD23 0.09 0.01 -0.05 -0.04 0.89 0.89 3g33D1 GLY 103 H -0.02 0.52 -0.23 -0.55 8.43 8.15 3g33D1 GLY 103 HA2 0.10 0.02 0.35 -0.51 4.01 3.97 3g33D1 GLY 103 HA3 0.21 0.06 0.27 -0.51 4.01 4.04 3g33D1 ALA 104 H 0.13 0.50 -0.17 -0.55 8.40 8.31 3g33D1 ALA 104 HA 0.13 0.00 0.38 -0.75 4.34 4.10 3g33D1 ALA 104 HB3 0.15 0.02 0.05 -0.04 1.41 1.59 3g33D1 VAL 105 H 0.01 0.47 -0.20 -0.55 8.24 7.97 3g33D1 VAL 105 HA 0.02 -0.02 0.36 -0.75 4.13 3.73 3g33D1 VAL 105 HB 0.01 0.15 0.10 -0.04 2.12 2.35 3g33D1 VAL 105 HG13 -0.01 0.02 -0.19 -0.04 0.97 0.75 3g33D1 VAL 105 HG23 0.08 0.04 -0.06 -0.04 0.95 0.97 3g33D1 CYS 106 H 0.03 0.54 -0.10 -0.55 8.50 8.42 3g33D1 CYS 106 HA 0.13 -0.00 0.40 -0.75 4.58 4.36 3g33D1 CYS 106 HB2 0.08 0.10 0.14 -0.04 2.97 3.25 3g33D1 CYS 106 HB3 0.15 0.07 0.13 -0.04 2.97 3.28 3g33D1 MET 107 H 0.05 0.57 -0.19 -0.55 8.47 8.36 3g33D1 MET 107 HA 0.01 -0.04 0.38 -0.75 4.52 4.12 3g33D1 MET 107 HB2 -0.01 0.17 0.17 -0.04 2.15 2.44 3g33D1 MET 107 HB3 -0.03 0.05 0.13 -0.04 2.03 2.14 3g33D1 MET 107 HG2 -0.18 -0.05 -0.04 -0.04 2.63 2.32 3g33D1 MET 107 HG3 -0.08 -0.07 -0.02 -0.04 2.56 2.35 3g33D1 MET 107 HE3 -0.47 0.00 -0.07 -0.04 2.10 1.52 3g33D1 LEU 108 H 0.01 0.79 -0.01 -0.55 8.37 8.62 3g33D1 LEU 108 HA -0.00 -0.08 0.35 -0.75 4.35 3.87 3g33D1 LEU 108 HB2 0.01 -0.06 0.06 -0.04 1.64 1.61 3g33D1 LEU 108 HB3 0.00 0.17 0.23 -0.04 1.64 2.01 3g33D1 LEU 108 HG -0.02 0.02 -0.27 -0.04 1.64 1.34 3g33D1 LEU 108 HD13 0.00 -0.06 -0.06 -0.04 0.93 0.77 3g33D1 LEU 108 HD23 -0.00 -0.03 -0.04 -0.04 0.89 0.78 3g33D1 LEU 109 H 0.00 0.76 -0.01 -0.55 8.37 8.57 3g33D1 LEU 109 HA -0.05 -0.03 0.35 -0.75 4.35 3.87 3g33D1 LEU 109 HB2 -0.04 0.08 0.15 -0.04 1.64 1.79 3g33D1 LEU 109 HB3 -0.23 -0.01 -0.04 -0.04 1.64 1.32 3g33D1 LEU 109 HG -0.10 0.04 0.05 -0.04 1.64 1.59 3g33D1 LEU 109 HD13 -0.28 -0.00 -0.09 -0.04 0.93 0.52 3g33D1 LEU 109 HD23 -0.23 -0.01 -0.01 -0.04 0.89 0.60 3g33D1 ALA 110 H 0.22 0.74 -0.02 -0.55 8.40 8.79 3g33D1 ALA 110 HA 0.25 0.01 0.33 -0.75 4.34 4.18 3g33D1 ALA 110 HB3 -0.01 0.01 0.08 -0.04 1.41 1.44 3g33D1 SER 111 H 0.02 0.68 -0.15 -0.55 8.46 8.47 3g33D1 SER 111 HA -0.01 -0.07 0.44 -0.75 4.49 4.09 3g33D1 SER 111 HB2 -0.02 0.02 0.11 -0.04 3.95 4.02 3g33D1 SER 111 HB3 -0.01 0.18 0.23 -0.04 3.93 4.30 3g33D1 LYS 112 H 0.01 0.76 0.09 -0.55 8.42 8.72 3g33D1 LYS 112 HA 0.00 -0.03 0.38 -0.75 4.32 3.91 3g33D1 LYS 112 HB2 -0.01 0.12 0.17 -0.04 1.87 2.11 3g33D1 LYS 112 HB3 -0.01 -0.04 0.00 -0.04 1.79 1.70 3g33D1 LYS 112 HG2 -0.00 -0.04 0.04 -0.04 1.46 1.42 3g33D1 LYS 112 HG3 -0.01 0.05 0.02 -0.04 1.46 1.48 3g33D1 LYS 112 HD2 -0.03 -0.02 -0.08 -0.04 1.69 1.51 3g33D1 LYS 112 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 3g33D1 LYS 112 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 3g33D1 LYS 112 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 3g33D1 LEU 113 H 0.03 0.38 -0.56 -0.55 8.37 7.67 3g33D1 LEU 113 HA 0.02 0.08 0.57 -0.75 4.35 4.27 3g33D1 LEU 113 HB2 0.04 0.03 -0.01 -0.04 1.64 1.65 3g33D1 LEU 113 HB3 0.06 0.07 0.01 -0.04 1.64 1.74 3g33D1 LEU 113 HG 0.03 -0.02 0.03 -0.04 1.64 1.64 3g33D1 LEU 113 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.84 3g33D1 LEU 113 HD23 0.07 -0.04 -0.23 -0.04 0.89 0.64 3g33D1 ARG 114 H 0.00 0.35 -0.05 -0.55 8.46 8.21 3g33D1 ARG 114 HA -0.00 0.19 0.90 -0.75 4.34 4.68 3g33D1 ARG 114 HB2 -0.01 0.07 -0.12 -0.04 1.90 1.79 3g33D1 ARG 114 HB3 -0.03 -0.09 0.00 -0.04 1.80 1.64 3g33D1 ARG 114 HG2 -0.03 -0.11 0.10 -0.04 1.67 1.58 3g33D1 ARG 114 HG3 -0.02 0.08 0.03 -0.04 1.67 1.72 3g33D1 ARG 114 HD2 -0.07 -0.08 -0.15 -0.04 3.22 2.88 3g33D1 ARG 114 HD3 -0.05 -0.09 -0.04 -0.04 3.22 3.00 3g33D1 GLU 115 H -0.00 0.48 0.04 -0.55 8.60 8.57 3g33D1 GLU 115 HA -0.01 0.10 0.99 -0.75 4.29 4.62 3g33D1 GLU 115 HB2 -0.01 0.13 -0.05 -0.04 2.09 2.11 3g33D1 GLU 115 HB3 -0.01 -0.07 -0.16 -0.04 1.99 1.71 3g33D1 GLU 115 HG2 -0.03 0.03 -0.04 -0.04 2.34 2.27 3g33D1 GLU 115 HG3 -0.02 0.02 -0.09 -0.04 2.34 2.20 3g33D1 THR 116 H -0.01 0.10 0.10 -0.55 8.28 7.92 3g33D1 THR 116 HA 0.00 0.10 0.44 -0.75 4.39 4.18 3g33D1 THR 117 H -0.00 0.04 -0.14 -0.55 8.28 7.63 3g33D1 THR 117 HA 0.00 0.25 0.88 -0.75 4.39 4.77 3g33D1 PRO 118 HA -0.01 -0.01 0.20 -0.51 4.44 4.12 3g33D1 PRO 118 HB2 0.00 0.02 -0.15 -0.04 2.28 2.11 3g33D1 PRO 118 HB3 -0.00 -0.04 -0.35 -0.04 2.02 1.59 3g33D1 PRO 118 HG2 0.00 0.02 0.03 -0.04 2.03 2.04 3g33D1 PRO 118 HG3 0.00 0.27 -0.04 -0.04 2.03 2.22 3g33D1 PRO 118 HD2 0.00 0.02 0.06 -0.04 3.68 3.72 3g33D1 PRO 118 HD3 0.00 0.43 -0.43 -0.04 3.65 3.61 3g33D1 LEU 119 H -0.01 0.09 0.09 -0.55 8.37 8.00 3g33D1 LEU 119 HA 0.00 0.08 0.55 -0.75 4.35 4.24 3g33D1 LEU 119 HB2 -0.01 -0.01 0.05 -0.04 1.64 1.63 3g33D1 LEU 119 HB3 0.00 -0.03 0.03 -0.04 1.64 1.60 3g33D1 LEU 119 HG -0.03 -0.04 0.05 -0.04 1.64 1.58 3g33D1 LEU 119 HD13 -0.08 0.00 -0.10 -0.04 0.93 0.71 3g33D1 LEU 119 HD23 -0.03 0.02 -0.04 -0.04 0.89 0.81 3g33D1 THR 120 H 0.02 0.10 0.20 -0.55 8.28 8.05 3g33D1 THR 120 HA 0.02 0.24 0.63 -0.75 4.39 4.52 3g33D1 ILE 121 H 0.02 0.23 0.15 -0.55 8.25 8.11 3g33D1 ILE 121 HA 0.03 0.17 0.44 -0.75 4.18 4.06 3g33D1 ILE 121 HB 0.03 0.02 0.08 -0.04 1.89 1.98 3g33D1 ILE 121 HG12 0.03 -0.03 -0.01 -0.04 1.49 1.44 3g33D1 ILE 121 HG13 0.03 -0.01 -0.45 -0.04 1.21 0.74 3g33D1 ILE 121 HG23 0.02 0.03 0.02 -0.04 0.93 0.97 3g33D1 ILE 121 HD13 0.03 0.02 0.02 -0.04 0.88 0.91 3g33D1 GLU 122 H 0.03 0.05 -0.25 -0.55 8.60 7.88 3g33D1 GLU 122 HA 0.04 0.19 0.73 -0.75 4.29 4.49 3g33D1 GLU 122 HB2 0.03 -0.02 0.08 -0.04 2.09 2.13 3g33D1 GLU 122 HB3 0.03 0.08 -0.06 -0.04 1.99 2.00 3g33D1 GLU 122 HG2 0.04 0.02 0.03 -0.04 2.34 2.40 3g33D1 GLU 122 HG3 0.03 -0.02 -0.01 -0.04 2.34 2.30 3g33D1 LYS 123 H 0.03 0.08 -0.13 -0.55 8.42 7.85 3g33D1 LYS 123 HA 0.01 0.12 0.46 -0.75 4.32 4.15 3g33D1 LYS 123 HB2 0.05 0.02 0.15 -0.04 1.87 2.05 3g33D1 LYS 123 HB3 0.12 0.09 -0.01 -0.04 1.79 1.95 3g33D1 LYS 123 HG2 0.01 0.02 0.04 -0.04 1.46 1.49 3g33D1 LYS 123 HG3 0.02 -0.07 0.08 -0.04 1.46 1.45 3g33D1 LYS 123 HD2 0.03 0.02 0.05 -0.04 1.69 1.75 3g33D1 LYS 123 HD3 0.07 0.05 0.02 -0.04 1.68 1.77 3g33D1 LYS 123 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 3g33D1 LYS 123 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 3g33D1 LEU 124 H 0.07 0.34 -0.23 -0.55 8.37 8.00 3g33D1 LEU 124 HA 0.21 0.11 0.49 -0.75 4.35 4.40 3g33D1 LEU 124 HB2 0.06 0.03 -0.01 -0.04 1.64 1.69 3g33D1 LEU 124 HB3 0.10 -0.01 -0.03 -0.04 1.64 1.65 3g33D1 LEU 124 HG 0.02 -0.02 -0.05 -0.04 1.64 1.55 3g33D1 LEU 124 HD13 0.01 0.03 -0.08 -0.04 0.93 0.84 3g33D1 LEU 124 HD23 -0.09 -0.00 -0.02 -0.04 0.89 0.74 3g33D1 CYS 125 H 0.05 0.07 -0.76 -0.55 8.50 7.31 3g33D1 CYS 125 HA 0.03 0.09 0.40 -0.75 4.58 4.35 3g33D1 CYS 125 HB2 0.04 0.34 0.35 -0.04 2.97 3.66 3g33D1 CYS 125 HB3 0.03 0.06 0.12 -0.04 2.97 3.14 3g33D1 ILE 126 H -0.07 0.41 -0.22 -0.55 8.25 7.82 3g33D1 ILE 126 HA -0.67 0.05 0.50 -0.75 4.18 3.31 3g33D1 ILE 126 HB -0.21 -0.01 0.07 -0.04 1.89 1.70 3g33D1 ILE 126 HG12 -0.17 0.22 0.18 -0.04 1.49 1.68 3g33D1 ILE 126 HG13 -0.47 0.03 -0.25 -0.04 1.21 0.48 3g33D1 ILE 126 HG23 -0.04 0.07 0.03 -0.04 0.93 0.94 3g33D1 ILE 126 HD13 -0.21 -0.02 -0.00 -0.04 0.88 0.61 3g33D1 TYR 127 H 0.09 0.24 -0.37 -0.55 8.29 7.70 3g33D1 TYR 127 HA 0.08 0.11 0.55 -0.75 4.56 4.55 3g33D1 TYR 127 HB2 0.06 0.05 0.15 -0.04 3.06 3.27 3g33D1 TYR 127 HB3 0.20 -0.01 -0.00 -0.04 2.98 3.13 3g33D1 TYR 127 HD2 -0.02 0.05 0.00 -0.04 7.15 7.15 3g33D1 TYR 127 HE2 -0.07 -0.02 -0.04 -0.04 6.85 6.69 3g33D1 THR 128 H 0.16 0.31 -0.36 -0.55 8.28 7.85 3g33D1 THR 128 HA 0.09 0.16 0.57 -0.75 4.39 4.45 3g33D1 THR 128 HB -0.04 -0.11 0.14 -0.04 4.32 4.26 3g33D1 THR 128 HG23 0.18 0.07 -0.02 -0.04 1.22 1.41 3g33D1 ASP 129 H 0.01 0.31 -0.98 -0.55 8.40 7.19 3g33D1 ASP 129 HA -0.05 0.13 0.25 -0.75 4.63 4.21 3g33D1 ASP 129 HB2 0.01 0.03 -0.22 -0.04 2.71 2.49 3g33D1 ASP 129 HB3 -0.00 0.04 0.10 -0.04 2.70 2.79 3g33D1 HIS 130 H -0.20 0.31 -0.33 -0.55 8.41 7.65 3g33D1 HIS 130 HA 0.01 0.09 0.19 -0.75 4.63 4.16 3g33D1 HIS 130 HB2 -0.00 0.21 -0.17 -0.04 3.26 3.26 3g33D1 HIS 130 HB3 -0.00 -0.06 0.13 -0.04 3.20 3.22 3g33D1 HIS 130 HD2 0.01 -0.03 -0.08 -0.04 6.97 6.82 3g33D1 HIS 130 HE1 -0.02 0.00 -0.04 -0.04 7.75 7.66 3g33D1 ALA 131 H -0.00 0.57 -0.47 -0.55 8.40 7.95 3g33D1 ALA 131 HA 0.00 0.09 0.62 -0.75 4.34 4.31 3g33D1 ALA 131 HB3 -0.06 0.00 0.07 -0.04 1.41 1.39 3g33D1 VAL 132 H -0.01 0.12 -0.18 -0.55 8.24 7.61 3g33D1 VAL 132 HA -0.05 0.14 0.89 -0.75 4.13 4.35 3g33D1 VAL 132 HB -0.02 0.01 0.09 -0.04 2.12 2.16 3g33D1 VAL 132 HG13 -0.06 0.00 -0.20 -0.04 0.97 0.67 3g33D1 VAL 132 HG23 -0.13 0.01 -0.16 -0.04 0.95 0.63 3g33D1 SER 133 H -0.00 0.15 0.05 -0.55 8.46 8.11 3g33D1 SER 133 HA 0.05 0.22 0.44 -0.75 4.49 4.44 3g33D1 SER 133 HB2 0.03 -0.02 0.11 -0.04 3.95 4.04 3g33D1 SER 133 HB3 0.03 0.16 0.08 -0.04 3.93 4.15 3g33D1 PRO 134 HA 0.04 0.12 0.39 -0.51 4.44 4.49 3g33D1 PRO 134 HB2 0.04 0.04 -0.05 -0.04 2.28 2.27 3g33D1 PRO 134 HB3 0.04 0.05 0.06 -0.04 2.02 2.14 3g33D1 PRO 134 HG2 0.04 0.00 0.08 -0.04 2.03 2.11 3g33D1 PRO 134 HG3 0.04 0.10 0.07 -0.04 2.03 2.20 3g33D1 PRO 134 HD2 0.05 0.10 0.24 -0.04 3.68 4.03 3g33D1 PRO 134 HD3 0.07 0.23 0.20 -0.04 3.65 4.11 3g33D1 ARG 135 H 0.04 0.12 -0.29 -0.55 8.46 7.78 3g33D1 ARG 135 HA 0.05 0.11 0.45 -0.75 4.34 4.19 3g33D1 ARG 135 HB2 0.04 -0.03 0.05 -0.04 1.90 1.92 3g33D1 ARG 135 HB3 0.05 0.06 -0.01 -0.04 1.80 1.85 3g33D1 ARG 135 HG2 0.03 0.04 0.01 -0.04 1.67 1.72 3g33D1 ARG 135 HG3 0.03 -0.04 0.03 -0.04 1.67 1.65 3g33D1 ARG 135 HD2 0.03 0.00 0.01 -0.04 3.22 3.22 3g33D1 ARG 135 HD3 0.03 0.03 -0.00 -0.04 3.22 3.24 3g33D1 GLN 136 H 0.05 0.16 -0.19 -0.55 8.47 7.94 3g33D1 GLN 136 HA 0.18 0.05 0.37 -0.75 4.36 4.21 3g33D1 GLN 136 HB2 -0.02 0.18 0.08 -0.04 2.15 2.34 3g33D1 GLN 136 HB3 -0.10 0.00 -0.01 -0.04 2.02 1.87 3g33D1 GLN 136 HG2 0.09 0.02 0.04 -0.04 2.40 2.51 3g33D1 GLN 136 HG3 0.04 -0.07 0.06 -0.04 2.39 2.38 3g33D1 GLN 136 HE21 -0.04 0.07 0.04 -0.04 6.97 7.00 3g33D1 GLN 136 HE22 0.03 -0.01 0.02 -0.04 7.69 7.69 3g33D1 LEU 137 H 0.05 0.29 -0.44 -0.55 8.37 7.72 3g33D1 LEU 137 HA 0.06 0.05 0.29 -0.75 4.35 3.99 3g33D1 LEU 137 HB2 0.03 0.07 0.02 -0.04 1.64 1.71 3g33D1 LEU 137 HB3 0.04 0.04 -0.01 -0.04 1.64 1.67 3g33D1 LEU 137 HG 0.03 -0.01 -0.06 -0.04 1.64 1.56 3g33D1 LEU 137 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.78 3g33D1 LEU 137 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.82 3g33D1 ARG 138 H 0.07 0.40 -0.15 -0.55 8.46 8.22 3g33D1 ARG 138 HA 0.04 0.06 0.46 -0.75 4.34 4.14 3g33D1 ARG 138 HB2 0.05 0.07 0.15 -0.04 1.90 2.14 3g33D1 ARG 138 HB3 0.04 -0.01 0.04 -0.04 1.80 1.83 3g33D1 ARG 138 HG2 0.03 -0.04 0.04 -0.04 1.67 1.66 3g33D1 ARG 138 HG3 0.04 0.20 0.15 -0.04 1.67 2.02 3g33D1 ARG 138 HD2 0.04 -0.02 0.04 -0.04 3.22 3.24 3g33D1 ARG 138 HD3 0.03 -0.01 0.00 -0.04 3.22 3.21 3g33D1 ASP 139 H 0.11 0.42 -0.09 -0.55 8.40 8.30 3g33D1 ASP 139 HA 0.04 0.06 0.42 -0.75 4.63 4.40 3g33D1 ASP 139 HB2 0.21 0.06 0.14 -0.04 2.71 3.08 3g33D1 ASP 139 HB3 0.03 -0.01 -0.00 -0.04 2.70 2.68 3g33D1 TRP 140 H 0.38 0.62 -0.09 -0.55 7.97 8.33 3g33D1 TRP 140 HA -0.03 0.00 0.38 -0.75 4.62 4.22 3g33D1 TRP 140 HB2 -0.04 0.19 0.10 -0.04 3.23 3.43 3g33D1 TRP 140 HB3 -0.08 -0.02 -0.03 -0.04 3.23 3.06 3g33D1 TRP 140 HD1 -0.01 0.08 0.09 -0.04 7.22 7.34 3g33D1 TRP 140 HE1 0.00 -0.02 -0.01 -0.04 10.20 10.13 3g33D1 TRP 140 HE3 -0.18 0.01 -0.03 -0.04 7.59 7.35 3g33D1 TRP 140 HZ2 0.02 -0.02 -0.01 -0.04 7.44 7.39 3g33D1 TRP 140 HZ3 -0.11 0.04 -0.03 -0.04 7.13 6.98 3g33D1 TRP 140 HH2 0.05 -0.04 -0.01 -0.04 7.19 7.14 3g33D1 GLU 141 H 0.10 0.41 -0.43 -0.55 8.60 8.13 3g33D1 GLU 141 HA -0.03 0.02 0.51 -0.75 4.29 4.03 3g33D1 GLU 141 HB2 0.01 0.12 0.16 -0.04 2.09 2.33 3g33D1 GLU 141 HB3 -0.02 0.15 0.14 -0.04 1.99 2.22 3g33D1 GLU 141 HG2 -0.17 -0.03 -0.11 -0.04 2.34 1.99 3g33D1 GLU 141 HG3 -0.09 -0.02 0.03 -0.04 2.34 2.22 3g33D1 VAL 142 H -0.02 0.40 -0.16 -0.55 8.24 7.92 3g33D1 VAL 142 HA -0.12 0.05 0.48 -0.75 4.13 3.79 3g33D1 VAL 142 HB -0.01 0.16 0.15 -0.04 2.12 2.37 3g33D1 VAL 142 HG13 0.09 -0.02 -0.03 -0.04 0.97 0.97 3g33D1 VAL 142 HG23 0.03 0.05 0.07 -0.04 0.95 1.05 3g33D1 LEU 143 H -0.09 0.31 -0.19 -0.55 8.37 7.85 3g33D1 LEU 143 HA -0.10 0.05 0.42 -0.75 4.35 3.96 3g33D1 LEU 143 HB2 -0.37 0.02 0.05 -0.04 1.64 1.30 3g33D1 LEU 143 HB3 -0.36 0.06 0.15 -0.04 1.64 1.45 3g33D1 LEU 143 HG -0.20 0.03 -0.18 -0.04 1.64 1.24 3g33D1 LEU 143 HD13 -0.20 -0.00 0.01 -0.04 0.93 0.69 3g33D1 LEU 143 HD23 -1.21 -0.01 -0.04 -0.04 0.89 -0.42 3g33D1 VAL 144 H -0.08 0.65 -0.08 -0.55 8.24 8.17 3g33D1 VAL 144 HA 0.10 0.05 0.39 -0.75 4.13 3.91 3g33D1 VAL 144 HB -0.12 0.07 0.09 -0.04 2.12 2.12 3g33D1 VAL 144 HG13 -0.11 -0.01 -0.15 -0.04 0.97 0.67 3g33D1 VAL 144 HG23 -0.21 0.04 0.04 -0.04 0.95 0.78 3g33D1 LEU 145 H -0.24 0.45 -0.25 -0.55 8.37 7.79 3g33D1 LEU 145 HA -0.41 0.02 0.35 -0.75 4.35 3.56 3g33D1 LEU 145 HB2 -0.58 0.10 0.16 -0.04 1.64 1.28 3g33D1 LEU 145 HB3 -1.85 -0.04 -0.05 -0.04 1.64 -0.34 3g33D1 LEU 145 HG -0.55 0.05 0.05 -0.04 1.64 1.15 3g33D1 LEU 145 HD13 -1.12 -0.01 -0.06 -0.04 0.93 -0.30 3g33D1 LEU 145 HD23 -0.91 -0.01 -0.02 -0.04 0.89 -0.09 3g33D1 GLY 146 H -0.05 0.49 -0.23 -0.55 8.43 8.10 3g33D1 GLY 146 HA2 0.30 0.00 0.39 -0.51 4.01 4.19 3g33D1 GLY 146 HA3 0.11 0.08 0.30 -0.51 4.01 3.99 3g33D1 LYS 147 H 0.04 0.41 -0.21 -0.55 8.42 8.11 3g33D1 LYS 147 HA 0.01 0.05 0.48 -0.75 4.32 4.10 3g33D1 LYS 147 HB2 0.18 0.06 0.14 -0.04 1.87 2.21 3g33D1 LYS 147 HB3 -0.07 -0.00 0.05 -0.04 1.79 1.72 3g33D1 LYS 147 HG2 0.01 0.07 0.05 -0.04 1.46 1.54 3g33D1 LYS 147 HG3 -0.08 -0.06 -0.00 -0.04 1.46 1.27 3g33D1 LYS 147 HD2 -0.14 0.03 0.01 -0.04 1.69 1.55 3g33D1 LYS 147 HD3 -0.04 0.01 -0.00 -0.04 1.68 1.61 3g33D1 LYS 147 HE2 -0.06 -0.04 -0.02 -0.04 2.99 2.83 3g33D1 LYS 147 HE3 -0.12 -0.03 -0.02 -0.04 2.99 2.79 3g33D1 LEU 148 H 0.02 0.37 -0.33 -0.55 8.37 7.89 3g33D1 LEU 148 HA 0.05 0.19 0.77 -0.75 4.35 4.61 3g33D1 LEU 148 HB2 -0.07 -0.04 0.02 -0.04 1.64 1.51 3g33D1 LEU 148 HB3 0.03 0.03 0.10 -0.04 1.64 1.76 3g33D1 LEU 148 HG 0.09 0.08 -0.05 -0.04 1.64 1.72 3g33D1 LEU 148 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.77 3g33D1 LEU 148 HD23 0.11 0.03 -0.16 -0.04 0.89 0.83 3g33D1 LYS 149 H 0.10 0.31 -0.59 -0.55 8.42 7.69 3g33D1 LYS 149 HA 0.24 0.04 0.33 -0.75 4.32 4.17 3g33D1 LYS 149 HB2 0.09 0.10 -0.19 -0.04 1.87 1.83 3g33D1 LYS 149 HB3 0.10 -0.07 0.19 -0.04 1.79 1.97 3g33D1 LYS 149 HG2 0.07 0.00 0.06 -0.04 1.46 1.55 3g33D1 LYS 149 HG3 0.06 0.08 -0.12 -0.04 1.46 1.44 3g33D1 LYS 149 HD2 0.03 0.02 -0.04 -0.04 1.69 1.66 3g33D1 LYS 149 HD3 0.03 -0.06 0.01 -0.04 1.68 1.63 3g33D1 LYS 149 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 3g33D1 LYS 149 HE3 0.02 0.05 -0.00 -0.04 2.99 3.01 3g33D1 TRP 150 H 0.12 0.69 -0.23 -0.55 7.97 8.00 3g33D1 TRP 150 HA -0.03 -0.06 0.21 -0.75 4.62 3.98 3g33D1 TRP 150 HB2 -0.00 0.18 -0.30 -0.04 3.23 3.06 3g33D1 TRP 150 HB3 -0.01 -0.07 0.15 -0.04 3.23 3.27 3g33D1 TRP 150 HD1 -0.01 0.03 -0.32 -0.04 7.22 6.87 3g33D1 TRP 150 HE1 -0.02 -0.01 -0.13 -0.04 10.20 10.00 3g33D1 TRP 150 HE3 -0.01 0.01 0.01 -0.04 7.59 7.56 3g33D1 TRP 150 HZ2 -0.01 -0.02 -0.02 -0.04 7.44 7.35 3g33D1 TRP 150 HZ3 -0.01 -0.00 -0.01 -0.04 7.13 7.06 3g33D1 TRP 150 HH2 -0.01 -0.02 -0.02 -0.04 7.19 7.10 3g33D1 ASP 151 H 0.14 0.62 -0.67 -0.55 8.40 7.94 3g33D1 ASP 151 HA 0.17 0.01 0.72 -0.75 4.63 4.78 3g33D1 ASP 151 HB2 0.14 0.08 0.05 -0.04 2.71 2.94 3g33D1 ASP 151 HB3 0.17 0.09 0.19 -0.04 2.70 3.10 3g33D1 LEU 152 H 0.09 0.22 0.05 -0.55 8.37 8.18 3g33D1 LEU 152 HA 0.13 0.25 0.79 -0.75 4.35 4.76 3g33D1 LEU 152 HB2 -0.03 0.03 -0.07 -0.04 1.64 1.54 3g33D1 LEU 152 HB3 -0.08 -0.02 -0.01 -0.04 1.64 1.49 3g33D1 LEU 152 HG -0.15 -0.03 -0.45 -0.04 1.64 0.96 3g33D1 LEU 152 HD13 -0.35 -0.01 -0.11 -0.04 0.93 0.42 3g33D1 LEU 152 HD23 -0.72 0.04 -0.23 -0.04 0.89 -0.06 3g33D1 ALA 153 H 0.06 0.06 -0.00 -0.55 8.40 7.97 3g33D1 ALA 153 HA -0.04 0.13 0.49 -0.75 4.34 4.17 3g33D1 ALA 153 HB3 0.00 0.00 0.13 -0.04 1.41 1.51 3g33D1 ALA 154 H -0.15 0.67 -0.36 -0.55 8.40 8.00 3g33D1 ALA 154 HA -2.15 0.05 0.24 -0.75 4.34 1.73 3g33D1 ALA 154 HB3 -0.17 0.04 -0.04 -0.04 1.41 1.20 3g33D1 VAL 155 H -0.37 0.17 0.09 -0.55 8.24 7.58 3g33D1 VAL 155 HA -0.12 0.09 0.80 -0.75 4.13 4.15 3g33D1 VAL 155 HB 0.13 0.00 0.09 -0.04 2.12 2.30 3g33D1 VAL 155 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.69 3g33D1 VAL 155 HG23 -0.04 0.03 -0.02 -0.04 0.95 0.89 3g33D1 ILE 156 H -0.03 0.15 0.12 -0.55 8.25 7.94 3g33D1 ILE 156 HA 0.06 0.35 0.94 -0.75 4.18 4.78 3g33D1 ILE 156 HB 0.00 -0.08 0.02 -0.04 1.89 1.80 3g33D1 ILE 156 HG12 -0.04 0.14 0.02 -0.04 1.49 1.57 3g33D1 ILE 156 HG13 0.05 -0.29 -0.12 -0.04 1.21 0.80 3g33D1 ILE 156 HG23 -0.09 0.06 -0.25 -0.04 0.93 0.61 3g33D1 ILE 156 HD13 -0.07 -0.01 -0.03 -0.04 0.88 0.73 3g33D1 ALA 157 H 0.09 0.29 0.12 -0.55 8.40 8.36 3g33D1 ALA 157 HA 0.27 0.10 0.23 -0.75 4.34 4.19 3g33D1 ALA 157 HB3 0.07 0.02 0.04 -0.04 1.41 1.49 3g33D1 HIS 158 H 0.17 0.14 -0.31 -0.55 8.41 7.86 3g33D1 HIS 158 HA 0.06 0.03 0.26 -0.75 4.63 4.23 3g33D1 HIS 158 HB2 0.01 0.05 0.02 -0.04 3.26 3.30 3g33D1 HIS 158 HB3 0.01 0.05 -0.07 -0.04 3.20 3.15 3g33D1 HIS 158 HD2 0.02 0.06 -0.07 -0.04 6.97 6.94 3g33D1 HIS 158 HE1 0.01 0.00 -0.03 -0.04 7.75 7.68 3g33D1 ASP 159 H 0.10 0.61 -0.37 -0.55 8.40 8.20 3g33D1 ASP 159 HA 0.08 0.02 0.34 -0.75 4.63 4.32 3g33D1 ASP 159 HB2 -0.19 0.15 0.05 -0.04 2.71 2.68 3g33D1 ASP 159 HB3 -0.16 -0.01 0.12 -0.04 2.70 2.62 3g33D1 PHE 160 H 0.20 0.48 -0.55 -0.55 8.34 7.92 3g33D1 PHE 160 HA 0.18 0.16 0.80 -0.75 4.62 5.01 3g33D1 PHE 160 HB2 0.03 0.19 0.04 -0.04 3.15 3.37 3g33D1 PHE 160 HB3 0.05 -0.06 -0.00 -0.04 3.06 3.00 3g33D1 PHE 160 HD2 0.00 0.04 -0.14 -0.04 7.28 7.14 3g33D1 PHE 160 HE2 -0.03 0.01 -0.19 -0.04 7.38 7.14 3g33D1 PHE 160 HZ -0.01 0.08 -0.26 -0.04 7.32 7.08 3g33D1 LEU 161 H 0.07 0.40 -0.05 -0.55 8.37 8.24 3g33D1 LEU 161 HA 0.03 0.05 0.24 -0.75 4.35 3.92 3g33D1 LEU 161 HB2 -0.13 0.07 0.19 -0.04 1.64 1.73 3g33D1 LEU 161 HB3 -0.09 0.00 -0.02 -0.04 1.64 1.49 3g33D1 LEU 161 HG -0.33 0.03 0.09 -0.04 1.64 1.39 3g33D1 LEU 161 HD13 -0.37 0.00 -0.02 -0.04 0.93 0.50 3g33D1 LEU 161 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 3g33D1 ALA 162 H -0.01 0.20 -0.07 -0.55 8.40 7.97 3g33D1 ALA 162 HA -0.08 0.03 0.26 -0.75 4.34 3.80 3g33D1 ALA 162 HB3 -0.19 0.03 0.03 -0.04 1.41 1.24 3g33D1 PHE 163 H 0.19 0.16 -0.43 -0.55 8.34 7.71 3g33D1 PHE 163 HA 0.14 0.02 0.38 -0.75 4.62 4.41 3g33D1 PHE 163 HB2 0.11 0.12 0.09 -0.04 3.15 3.42 3g33D1 PHE 163 HB3 0.08 -0.00 0.01 -0.04 3.06 3.10 3g33D1 PHE 163 HD2 -0.00 0.02 0.02 -0.04 7.28 7.27 3g33D1 PHE 163 HE2 -0.05 0.04 0.03 -0.04 7.38 7.36 3g33D1 PHE 163 HZ -0.04 0.01 -0.01 -0.04 7.32 7.25 3g33D1 ILE 164 H 0.24 0.59 0.00 -0.55 8.25 8.53 3g33D1 ILE 164 HA 0.13 0.08 0.45 -0.75 4.18 4.08 3g33D1 ILE 164 HB 0.06 -0.02 0.05 -0.04 1.89 1.94 3g33D1 ILE 164 HG12 0.12 0.29 0.04 -0.04 1.49 1.90 3g33D1 ILE 164 HG13 0.04 -0.02 -0.34 -0.04 1.21 0.86 3g33D1 ILE 164 HG23 0.16 0.02 -0.01 -0.04 0.93 1.05 3g33D1 ILE 164 HD13 0.04 -0.04 -0.24 -0.04 0.88 0.59 3g33D1 LEU 165 H 0.05 0.44 -0.33 -0.55 8.37 7.98 3g33D1 LEU 165 HA -0.01 0.08 0.60 -0.75 4.35 4.26 3g33D1 LEU 165 HB2 -0.10 0.08 0.00 -0.04 1.64 1.59 3g33D1 LEU 165 HB3 -0.12 -0.06 -0.10 -0.04 1.64 1.31 3g33D1 LEU 165 HG -0.02 0.05 -0.13 -0.04 1.64 1.51 3g33D1 LEU 165 HD13 -0.06 -0.03 -0.14 -0.04 0.93 0.65 3g33D1 LEU 165 HD23 -0.03 -0.00 -0.08 -0.04 0.89 0.74 3g33D1 HIS 166 H 0.06 0.47 -0.05 -0.55 8.41 8.35 3g33D1 HIS 166 HA -0.01 0.00 0.46 -0.75 4.63 4.34 3g33D1 HIS 166 HB2 0.01 0.16 0.21 -0.04 3.26 3.59 3g33D1 HIS 166 HB3 0.01 -0.05 0.02 -0.04 3.20 3.13 3g33D1 HIS 166 HD2 -0.02 -0.01 0.06 -0.04 6.97 6.95 3g33D1 HIS 166 HE1 -0.13 -0.06 -0.02 -0.04 7.75 7.50 3g33D1 ARG 167 H 0.11 0.21 -0.50 -0.55 8.46 7.73 3g33D1 ARG 167 HA 0.07 0.09 0.51 -0.75 4.34 4.25 3g33D1 ARG 167 HB2 0.09 0.04 0.10 -0.04 1.90 2.08 3g33D1 ARG 167 HB3 0.05 -0.02 0.20 -0.04 1.80 2.00 3g33D1 ARG 167 HG2 0.07 -0.03 -0.01 -0.04 1.67 1.66 3g33D1 ARG 167 HG3 0.12 0.08 0.02 -0.04 1.67 1.84 3g33D1 ARG 167 HD2 0.08 -0.01 -0.00 -0.04 3.22 3.25 3g33D1 ARG 167 HD3 0.05 0.02 0.03 -0.04 3.22 3.28 3g33D1 LEU 168 H 0.03 0.34 -0.75 -0.55 8.37 7.44 3g33D1 LEU 168 HA 0.02 0.19 0.87 -0.75 4.35 4.67 3g33D1 LEU 168 HB2 -0.00 0.09 0.05 -0.04 1.64 1.74 3g33D1 LEU 168 HB3 0.00 -0.19 0.13 -0.04 1.64 1.54 3g33D1 LEU 168 HG 0.02 0.04 -0.26 -0.04 1.64 1.40 3g33D1 LEU 168 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.87 3g33D1 LEU 168 HD23 0.01 0.02 -0.10 -0.04 0.89 0.79 3g33D1 SER 169 H 0.00 0.14 0.07 -0.55 8.46 8.13 3g33D1 SER 169 HA 0.01 0.20 0.75 -0.75 4.49 4.70 3g33D1 SER 169 HB2 0.00 -0.01 0.18 -0.04 3.95 4.09 3g33D1 SER 169 HB3 0.01 0.02 0.03 -0.04 3.93 3.94 3g33D1 LEU 170 H -0.00 0.16 -0.43 -0.55 8.37 7.55 3g33D1 LEU 170 HA -0.01 0.23 0.92 -0.75 4.35 4.74 3g33D1 LEU 170 HB2 -0.02 0.02 -0.03 -0.04 1.64 1.56 3g33D1 LEU 170 HB3 -0.02 0.02 -0.03 -0.04 1.64 1.58 3g33D1 LEU 170 HG -0.01 -0.12 -0.17 -0.04 1.64 1.30 3g33D1 LEU 170 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.81 3g33D1 LEU 170 HD23 -0.00 0.06 -0.08 -0.04 0.89 0.82 3g33D1 PRO 171 HA -0.01 0.19 0.69 -0.51 4.44 4.80 3g33D1 PRO 171 HB2 -0.01 -0.20 0.07 -0.04 2.28 2.11 3g33D1 PRO 171 HB3 -0.00 0.14 0.10 -0.04 2.02 2.21 3g33D1 PRO 171 HG2 -0.01 -0.07 0.07 -0.04 2.03 1.98 3g33D1 PRO 171 HG3 -0.00 0.14 0.08 -0.04 2.03 2.20 3g33D1 PRO 171 HD2 -0.01 0.08 0.21 -0.04 3.68 3.92 3g33D1 PRO 171 HD3 -0.00 0.30 0.23 -0.04 3.65 4.14 3g33D1 ARG 172 H -0.02 0.25 0.16 -0.55 8.46 8.31 3g33D1 ARG 172 HA -0.05 0.07 0.47 -0.75 4.34 4.08 3g33D1 ARG 172 HB2 -0.01 0.01 0.10 -0.04 1.90 1.96 3g33D1 ARG 172 HB3 -0.02 0.02 0.07 -0.04 1.80 1.83 3g33D1 ARG 172 HG2 -0.09 0.01 0.05 -0.04 1.67 1.59 3g33D1 ARG 172 HG3 -0.04 0.05 0.08 -0.04 1.67 1.71 3g33D1 ARG 172 HD2 0.02 0.01 0.03 -0.04 3.22 3.24 3g33D1 ARG 172 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.19 3g33D1 ASP 173 H -0.01 0.01 -0.60 -0.55 8.40 7.26 3g33D1 ASP 173 HA -0.01 0.10 0.35 -0.75 4.63 4.32 3g33D1 ASP 173 HB2 -0.01 0.04 -0.01 -0.04 2.71 2.69 3g33D1 ASP 173 HB3 -0.01 0.05 0.07 -0.04 2.70 2.77 3g33D1 ARG 174 H -0.02 0.44 -0.32 -0.55 8.46 8.01 3g33D1 ARG 174 HA -0.01 0.20 0.93 -0.75 4.34 4.71 3g33D1 ARG 174 HB2 -0.01 0.08 0.03 -0.04 1.90 1.95 3g33D1 ARG 174 HB3 -0.01 -0.01 0.13 -0.04 1.80 1.87 3g33D1 ARG 174 HG2 -0.01 0.05 -0.03 -0.04 1.67 1.64 3g33D1 ARG 174 HG3 -0.01 -0.09 -0.27 -0.04 1.67 1.26 3g33D1 ARG 174 HD2 -0.00 0.02 0.01 -0.04 3.22 3.20 3g33D1 ARG 174 HD3 -0.00 0.03 0.02 -0.04 3.22 3.23 3g33D1 GLN 175 H -0.02 0.22 -0.14 -0.55 8.47 7.98 3g33D1 GLN 175 HA -0.02 0.06 0.28 -0.75 4.36 3.92 3g33D1 GLN 175 HB2 -0.05 0.08 0.10 -0.04 2.15 2.24 3g33D1 GLN 175 HB3 -0.06 -0.02 -0.01 -0.04 2.02 1.89 3g33D1 GLN 175 HG2 -0.06 0.01 -0.13 -0.04 2.40 2.19 3g33D1 GLN 175 HG3 -0.06 0.07 -0.26 -0.04 2.39 2.10 3g33D1 GLN 175 HE21 -0.31 0.00 -0.25 -0.04 6.97 6.37 3g33D1 GLN 175 HE22 -0.11 0.10 -0.31 -0.04 7.69 7.32 3g33D1 ALA 176 H -0.01 0.15 -0.48 -0.55 8.40 7.51 3g33D1 ALA 176 HA -0.01 0.06 0.30 -0.75 4.34 3.94 3g33D1 ALA 176 HB3 -0.00 0.03 0.02 -0.04 1.41 1.41 3g33D1 LEU 177 H 0.00 0.22 -0.09 -0.55 8.37 7.96 3g33D1 LEU 177 HA 0.02 0.06 0.42 -0.75 4.35 4.10 3g33D1 LEU 177 HB2 -0.00 0.06 0.14 -0.04 1.64 1.80 3g33D1 LEU 177 HB3 0.00 0.06 -0.06 -0.04 1.64 1.61 3g33D1 LEU 177 HG -0.00 -0.03 0.02 -0.04 1.64 1.58 3g33D1 LEU 177 HD13 -0.02 0.02 0.02 -0.04 0.93 0.91 3g33D1 LEU 177 HD23 -0.01 0.00 0.03 -0.04 0.89 0.87 3g33D1 VAL 178 H 0.02 0.26 -0.17 -0.55 8.24 7.80 3g33D1 VAL 178 HA 0.08 0.07 0.30 -0.75 4.13 3.83 3g33D1 VAL 178 HB 0.01 0.03 0.04 -0.04 2.12 2.16 3g33D1 VAL 178 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 3g33D1 VAL 178 HG23 0.01 0.04 -0.02 -0.04 0.95 0.94 3g33D1 LYS 179 H 0.01 0.59 -0.19 -0.55 8.42 8.28 3g33D1 LYS 179 HA -0.00 -0.01 0.31 -0.75 4.32 3.87 3g33D1 LYS 179 HB2 -0.02 0.03 0.08 -0.04 1.87 1.91 3g33D1 LYS 179 HB3 0.00 0.13 0.10 -0.04 1.79 1.99 3g33D1 LYS 179 HG2 0.00 -0.01 -0.18 -0.04 1.46 1.23 3g33D1 LYS 179 HG3 -0.04 -0.07 -0.01 -0.04 1.46 1.30 3g33D1 LYS 179 HD2 -0.03 -0.02 -0.05 -0.04 1.69 1.54 3g33D1 LYS 179 HD3 -0.00 0.04 -0.05 -0.04 1.68 1.62 3g33D1 LYS 179 HE2 0.05 -0.00 -0.05 -0.04 2.99 2.95 3g33D1 LYS 179 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.85 3g33D1 LYS 180 H 0.04 0.43 -0.20 -0.55 8.42 8.14 3g33D1 LYS 180 HA 0.04 0.02 0.45 -0.75 4.32 4.07 3g33D1 LYS 180 HB2 0.03 0.06 0.13 -0.04 1.87 2.05 3g33D1 LYS 180 HB3 0.05 0.07 0.16 -0.04 1.79 2.02 3g33D1 LYS 180 HG2 0.04 -0.02 -0.16 -0.04 1.46 1.28 3g33D1 LYS 180 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 3g33D1 LYS 180 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.65 3g33D1 LYS 180 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 3g33D1 LYS 180 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 3g33D1 LYS 180 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 3g33D1 HIS 181 H 0.15 0.63 -0.02 -0.55 8.41 8.63 3g33D1 HIS 181 HA -0.00 0.01 0.40 -0.75 4.63 4.28 3g33D1 HIS 181 HB2 0.04 0.03 0.11 -0.04 3.26 3.40 3g33D1 HIS 181 HB3 0.08 0.08 0.09 -0.04 3.20 3.41 3g33D1 HIS 181 HD2 0.18 0.05 -0.02 -0.04 6.97 7.13 3g33D1 HIS 181 HE1 -0.07 -0.00 -0.01 -0.04 7.75 7.62 3g33D1 ALA 182 H 0.10 0.56 -0.28 -0.55 8.40 8.23 3g33D1 ALA 182 HA 0.17 0.06 0.39 -0.75 4.34 4.21 3g33D1 ALA 182 HB3 0.01 0.02 0.03 -0.04 1.41 1.44 3g33D1 GLN 183 H 0.04 0.49 -0.44 -0.55 8.47 8.01 3g33D1 GLN 183 HA 0.06 -0.02 0.42 -0.75 4.36 4.06 3g33D1 GLN 183 HB2 0.05 0.27 0.19 -0.04 2.15 2.63 3g33D1 GLN 183 HB3 0.09 -0.06 0.06 -0.04 2.02 2.07 3g33D1 GLN 183 HG2 0.24 -0.10 0.02 -0.04 2.40 2.52 3g33D1 GLN 183 HG3 0.03 0.15 0.05 -0.04 2.39 2.58 3g33D1 GLN 183 HE21 0.07 -0.05 -0.01 -0.04 6.97 6.93 3g33D1 GLN 183 HE22 0.06 0.12 0.09 -0.04 7.69 7.92 3g33D1 THR 184 H -0.07 0.43 -0.20 -0.55 8.28 7.89 3g33D1 THR 184 HA -0.08 0.07 0.60 -0.75 4.39 4.23 3g33D1 THR 184 HB -0.17 -0.01 0.08 -0.04 4.32 4.18 3g33D1 THR 184 HG23 -0.06 0.04 0.06 -0.04 1.22 1.22 3g33D1 PHE 185 H -0.12 0.34 -0.17 -0.55 8.34 7.83 3g33D1 PHE 185 HA -0.11 0.07 0.54 -0.75 4.62 4.37 3g33D1 PHE 185 HB2 -0.15 0.22 0.16 -0.04 3.15 3.34 3g33D1 PHE 185 HB3 -0.15 -0.08 0.05 -0.04 3.06 2.84 3g33D1 PHE 185 HD2 -0.23 0.02 0.00 -0.04 7.28 7.04 3g33D1 PHE 185 HE2 -0.50 -0.01 -0.12 -0.04 7.38 6.71 3g33D1 PHE 185 HZ -0.01 0.04 -0.08 -0.04 7.32 7.23 3g33D1 LEU 186 H 0.07 0.38 -0.20 -0.55 8.37 8.07 3g33D1 LEU 186 HA -0.01 0.02 0.39 -0.75 4.35 4.01 3g33D1 LEU 186 HB2 0.09 0.14 0.15 -0.04 1.64 1.98 3g33D1 LEU 186 HB3 0.10 -0.07 -0.04 -0.04 1.64 1.59 3g33D1 LEU 186 HG 0.02 0.27 -0.00 -0.04 1.64 1.89 3g33D1 LEU 186 HD13 -0.03 -0.04 -0.10 -0.04 0.93 0.72 3g33D1 LEU 186 HD23 0.01 -0.03 -0.14 -0.04 0.89 0.68 3g33D1 ALA 187 H 0.04 0.53 -0.20 -0.55 8.40 8.22 3g33D1 ALA 187 HA 0.24 0.01 0.47 -0.75 4.34 4.30 3g33D1 ALA 187 HB3 0.00 0.03 0.10 -0.04 1.41 1.49 3g33D1 LEU 188 H -0.02 0.47 -0.35 -0.55 8.37 7.92 3g33D1 LEU 188 HA -0.01 -0.00 0.36 -0.75 4.35 3.95 3g33D1 LEU 188 HB2 -0.07 0.18 0.21 -0.04 1.64 1.91 3g33D1 LEU 188 HB3 -0.04 0.11 0.17 -0.04 1.64 1.84 3g33D1 LEU 188 HG 0.02 0.01 -0.01 -0.04 1.64 1.61 3g33D1 LEU 188 HD13 0.06 -0.03 -0.12 -0.04 0.93 0.80 3g33D1 LEU 188 HD23 0.10 -0.01 -0.18 -0.04 0.89 0.76 3g33D1 CYS 189 H -0.11 0.59 -0.13 -0.55 8.50 8.30 3g33D1 CYS 189 HA -0.22 -0.04 0.35 -0.75 4.58 3.91 3g33D1 CYS 189 HB2 -0.14 0.12 0.11 -0.04 2.97 3.03 3g33D1 CYS 189 HB3 -0.22 -0.01 -0.03 -0.04 2.97 2.66 3g33D1 ALA 190 H 0.00 0.36 -0.35 -0.55 8.40 7.87 3g33D1 ALA 190 HA -0.06 0.04 0.27 -0.75 4.34 3.84 3g33D1 ALA 190 HB3 -0.27 0.00 0.05 -0.04 1.41 1.15 3g33D1 THR 191 H 0.08 0.42 -0.44 -0.55 8.28 7.80 3g33D1 THR 191 HA 0.11 0.03 0.59 -0.75 4.39 4.36 3g33D1 THR 191 HB -0.27 -0.12 0.05 -0.04 4.32 3.94 3g33D1 THR 191 HG23 -0.11 0.07 -0.07 -0.04 1.22 1.07 3g33D1 ASP 192 H 0.17 0.43 -0.10 -0.55 8.40 8.36 3g33D1 ASP 192 HA 0.18 0.03 0.69 -0.75 4.63 4.77 3g33D1 ASP 192 HB2 0.26 0.12 0.05 -0.04 2.71 3.09 3g33D1 ASP 192 HB3 0.49 -0.02 0.11 -0.04 2.70 3.24 3g33D1 TYR 193 H 0.24 0.17 0.18 -0.55 8.29 8.33 3g33D1 TYR 193 HA 0.09 0.17 0.27 -0.75 4.56 4.34 3g33D1 TYR 193 HB2 0.14 0.07 0.13 -0.04 3.06 3.35 3g33D1 TYR 193 HB3 0.05 -0.03 0.07 -0.04 2.98 3.03 3g33D1 TYR 193 HD2 0.12 0.05 -0.04 -0.04 7.15 7.24 3g33D1 TYR 193 HE2 -0.05 0.03 -0.00 -0.04 6.85 6.78 3g33D1 THR 194 H -0.07 0.07 -0.39 -0.55 8.28 7.35 3g33D1 THR 194 HA -0.17 0.06 0.30 -0.75 4.39 3.82 3g33D1 THR 194 HB -0.40 0.02 0.05 -0.04 4.32 3.94 3g33D1 THR 194 HG23 -0.10 -0.01 0.00 -0.04 1.22 1.07 3g33D1 PHE 195 H -0.15 0.49 -0.40 -0.55 8.34 7.73 3g33D1 PHE 195 HA -0.83 0.11 0.75 -0.75 4.62 3.90 3g33D1 PHE 195 HB2 -0.16 0.31 0.01 -0.04 3.15 3.27 3g33D1 PHE 195 HB3 -0.31 -0.07 0.06 -0.04 3.06 2.70 3g33D1 PHE 195 HD2 -0.51 0.12 0.00 -0.04 7.28 6.86 3g33D1 PHE 195 HE2 -0.11 0.00 -0.11 -0.04 7.38 7.12 3g33D1 PHE 195 HZ -0.05 0.08 -0.30 -0.04 7.32 7.00 3g33D1 ALA 196 H -0.17 0.39 -0.27 -0.55 8.40 7.81 3g33D1 ALA 196 HA 0.00 0.07 0.27 -0.75 4.34 3.93 3g33D1 ALA 196 HB3 -0.31 -0.02 0.09 -0.04 1.41 1.13 3g33D1 MET 197 H -0.01 0.07 -0.29 -0.55 8.47 7.70 3g33D1 MET 197 HA 0.04 0.20 0.34 -0.75 4.52 4.35 3g33D1 MET 197 HB2 0.03 -0.04 -0.10 -0.04 2.15 1.99 3g33D1 MET 197 HB3 0.00 0.07 -0.00 -0.04 2.03 2.06 3g33D1 MET 197 HG2 -0.16 -0.09 -0.08 -0.04 2.63 2.26 3g33D1 MET 197 HG3 -0.06 -0.06 -0.08 -0.04 2.56 2.32 3g33D1 MET 197 HE3 0.01 0.00 -0.13 -0.04 2.10 1.94 3g33D1 TYR 198 H 0.39 0.22 -0.58 -0.55 8.29 7.77 3g33D1 TYR 198 HA 0.01 0.01 0.37 -0.75 4.56 4.20 3g33D1 TYR 198 HB2 0.10 0.28 0.07 -0.04 3.06 3.47 3g33D1 TYR 198 HB3 0.06 -0.08 -0.08 -0.04 2.98 2.84 3g33D1 TYR 198 HD2 0.05 -0.10 -0.10 -0.04 7.15 6.96 3g33D1 TYR 198 HE2 0.01 0.00 0.00 -0.04 6.85 6.82 3g33D1 PRO 199 HA 0.06 0.28 0.50 -0.51 4.44 4.77 3g33D1 PRO 199 HB2 -0.03 -0.29 0.05 -0.04 2.28 1.97 3g33D1 PRO 199 HB3 -0.00 0.10 0.08 -0.04 2.02 2.16 3g33D1 PRO 199 HG2 -0.06 -0.03 0.07 -0.04 2.03 1.97 3g33D1 PRO 199 HG3 -0.03 0.17 0.08 -0.04 2.03 2.21 3g33D1 PRO 199 HD2 -0.06 -0.04 0.18 -0.04 3.68 3.71 3g33D1 PRO 199 HD3 -0.11 0.25 0.21 -0.04 3.65 3.96 3g33D1 PRO 200 HA 0.09 0.04 0.35 -0.51 4.44 4.41 3g33D1 PRO 200 HB2 0.44 0.01 -0.20 -0.04 2.28 2.48 3g33D1 PRO 200 HB3 0.22 -0.22 -0.29 -0.04 2.02 1.69 3g33D1 PRO 200 HG2 0.19 0.15 0.03 -0.04 2.03 2.36 3g33D1 PRO 200 HG3 0.13 0.18 0.15 -0.04 2.03 2.44 3g33D1 PRO 200 HD2 0.11 0.02 0.16 -0.04 3.68 3.92 3g33D1 PRO 200 HD3 0.10 0.37 0.21 -0.04 3.65 4.29 3g33D1 SER 201 H -0.14 0.22 -0.27 -0.55 8.46 7.72 3g33D1 SER 201 HA -1.18 0.05 0.31 -0.75 4.49 2.92 3g33D1 SER 201 HB2 -0.60 0.02 -0.01 -0.04 3.95 3.32 3g33D1 SER 201 HB3 -0.96 0.07 0.03 -0.04 3.93 3.03 3g33D1 MET 202 H -0.09 0.27 -0.31 -0.55 8.47 7.79 3g33D1 MET 202 HA -0.07 0.02 0.38 -0.75 4.52 4.10 3g33D1 MET 202 HB2 -0.03 -0.01 0.04 -0.04 2.15 2.10 3g33D1 MET 202 HB3 0.07 0.16 0.01 -0.04 2.03 2.24 3g33D1 MET 202 HG2 0.07 -0.02 -0.16 -0.04 2.63 2.48 3g33D1 MET 202 HG3 -0.01 -0.07 -0.07 -0.04 2.56 2.37 3g33D1 MET 202 HE3 -0.09 -0.00 -0.01 -0.04 2.10 1.96 3g33D1 ILE 203 H 0.02 0.51 -0.19 -0.55 8.25 8.04 3g33D1 ILE 203 HA -0.03 0.03 0.39 -0.75 4.18 3.82 3g33D1 ILE 203 HB 0.02 0.07 0.10 -0.04 1.89 2.04 3g33D1 ILE 203 HG12 0.01 -0.06 -0.04 -0.04 1.49 1.37 3g33D1 ILE 203 HG13 0.15 0.07 -0.15 -0.04 1.21 1.24 3g33D1 ILE 203 HG23 -0.09 -0.02 -0.11 -0.04 0.93 0.67 3g33D1 ILE 203 HD13 0.07 0.06 -0.10 -0.04 0.88 0.87 3g33D1 ALA 204 H -0.05 0.60 -0.19 -0.55 8.40 8.20 3g33D1 ALA 204 HA -0.01 0.01 0.37 -0.75 4.34 3.96 3g33D1 ALA 204 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 3g33D1 THR 205 H -0.12 0.77 0.03 -0.55 8.28 8.42 3g33D1 THR 205 HA -0.05 0.03 0.28 -0.75 4.39 3.90 3g33D1 THR 205 HB -0.11 0.03 0.09 -0.04 4.32 4.29 3g33D1 THR 205 HG23 -0.08 0.03 -0.02 -0.04 1.22 1.11 3g33D1 GLY 206 H -0.07 0.34 -0.71 -0.55 8.43 7.45 3g33D1 GLY 206 HA2 -0.07 0.05 0.56 -0.51 4.01 4.04 3g33D1 GLY 206 HA3 -0.06 0.13 0.23 -0.51 4.01 3.81 3g33D1 SER 207 H -0.11 0.67 0.02 -0.55 8.46 8.49 3g33D1 SER 207 HA -0.35 0.04 0.57 -0.75 4.49 4.00 3g33D1 SER 207 HB2 -0.00 -0.08 0.04 -0.04 3.95 3.86 3g33D1 SER 207 HB3 -0.12 0.03 0.03 -0.04 3.93 3.83 3g33D1 ILE 208 H -0.10 0.56 -0.23 -0.55 8.25 7.93 3g33D1 ILE 208 HA -0.07 0.06 0.55 -0.75 4.18 3.97 3g33D1 ILE 208 HB -0.04 0.13 0.02 -0.04 1.89 1.96 3g33D1 ILE 208 HG12 -0.02 -0.03 -0.03 -0.04 1.49 1.37 3g33D1 ILE 208 HG13 -0.02 -0.03 -0.00 -0.04 1.21 1.11 3g33D1 ILE 208 HG23 -0.04 -0.00 -0.23 -0.04 0.93 0.62 3g33D1 ILE 208 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.67 3g33D1 GLY 209 H -0.12 0.23 -0.56 -0.55 8.43 7.44 3g33D1 GLY 209 HA2 -0.06 0.07 0.61 -0.51 4.01 4.12 3g33D1 GLY 209 HA3 -0.08 0.12 0.28 -0.51 4.01 3.81 3g33D1 ALA 210 H -0.28 0.42 -0.09 -0.55 8.40 7.90 3g33D1 ALA 210 HA -0.22 0.03 0.42 -0.75 4.34 3.82 3g33D1 ALA 210 HB3 -0.79 0.05 0.12 -0.04 1.41 0.74 3g33D1 ALA 211 H -0.27 0.22 -0.55 -0.55 8.40 7.26 3g33D1 ALA 211 HA 0.23 0.10 0.39 -0.75 4.34 4.32 3g33D1 ALA 211 HB3 0.07 0.03 0.00 -0.04 1.41 1.47 3g33D1 VAL 212 H -0.02 0.45 -0.15 -0.55 8.24 7.97 3g33D1 VAL 212 HA 0.03 0.03 0.29 -0.75 4.13 3.72 3g33D1 VAL 212 HB -0.02 0.08 0.13 -0.04 2.12 2.27 3g33D1 VAL 212 HG13 -0.00 -0.01 -0.15 -0.04 0.97 0.77 3g33D1 VAL 212 HG23 -0.00 0.03 0.03 -0.04 0.95 0.97 3g33D1 GLN 213 H -0.02 0.52 -0.36 -0.55 8.47 8.06 3g33D1 GLN 213 HA 0.00 0.02 0.48 -0.75 4.36 4.11 3g33D1 GLN 213 HB2 -0.03 0.08 0.09 -0.04 2.15 2.25 3g33D1 GLN 213 HB3 -0.02 0.09 0.00 -0.04 2.02 2.05 3g33D1 GLN 213 HG2 0.00 0.01 -0.04 -0.04 2.40 2.33 3g33D1 GLN 213 HG3 -0.00 -0.04 0.06 -0.04 2.39 2.37 3g33D1 GLN 213 HE21 -0.01 -0.07 -0.00 -0.04 6.97 6.85 3g33D1 GLN 213 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 3g33D1 GLY 214 H 0.06 0.33 -0.47 -0.55 8.43 7.81 3g33D1 GLY 214 HA2 0.05 0.06 0.59 -0.51 4.01 4.20 3g33D1 GLY 214 HA3 0.14 0.06 0.33 -0.51 4.01 4.03 3g33D1 LEU 215 H 0.04 0.19 -0.62 -0.55 8.37 7.44 3g33D1 LEU 215 HA -0.01 0.16 0.81 -0.75 4.35 4.56 3g33D1 LEU 215 HB2 0.04 0.02 -0.01 -0.04 1.64 1.64 3g33D1 LEU 215 HB3 0.01 -0.07 0.09 -0.04 1.64 1.63 3g33D1 LEU 215 HG 0.03 0.07 -0.38 -0.04 1.64 1.32 3g33D1 LEU 215 HD13 0.10 -0.04 -0.20 -0.04 0.93 0.75 3g33D1 LEU 215 HD23 -0.08 -0.01 -0.02 -0.04 0.89 0.74 3g33D1 GLY 216 H 0.01 0.16 -0.24 -0.55 8.43 7.81 3g33D1 GLY 216 HA2 0.00 0.04 0.20 -0.51 4.01 3.74 3g33D1 GLY 216 HA3 0.00 0.07 0.27 -0.51 4.01 3.84 3g33D1 SER 221 HA -0.00 0.09 0.20 -0.75 4.49 4.03 3g33D1 SER 221 HB2 -0.00 -0.05 0.20 -0.04 3.95 4.06 3g33D1 SER 221 HB3 0.00 0.11 0.11 -0.04 3.93 4.11 3g33D1 GLY 222 H -0.00 0.11 0.16 -0.55 8.43 8.15 3g33D1 GLY 222 HA2 -0.01 0.20 0.66 -0.51 4.01 4.35 3g33D1 GLY 222 HA3 -0.01 0.09 0.34 -0.51 4.01 3.92 3g33D1 ASP 223 H -0.00 0.12 0.09 -0.55 8.40 8.05 3g33D1 ASP 223 HA -0.00 0.10 0.44 -0.75 4.63 4.41 3g33D1 ASP 223 HB2 -0.00 0.01 0.10 -0.04 2.71 2.78 3g33D1 ASP 223 HB3 -0.00 0.06 -0.01 -0.04 2.70 2.71 3g33D1 GLU 224 H -0.00 0.15 -0.22 -0.55 8.60 7.97 3g33D1 GLU 224 HA -0.00 0.07 0.39 -0.75 4.29 3.99 3g33D1 GLU 224 HB2 -0.00 0.19 -0.04 -0.04 2.09 2.20 3g33D1 GLU 224 HB3 -0.00 0.04 0.00 -0.04 1.99 1.99 3g33D1 GLU 224 HG2 -0.00 0.01 -0.00 -0.04 2.34 2.30 3g33D1 GLU 224 HG3 -0.00 -0.14 0.01 -0.04 2.34 2.16 3g33D1 LEU 225 H -0.01 0.12 -0.64 -0.55 8.37 7.29 3g33D1 LEU 225 HA -0.01 0.10 0.49 -0.75 4.35 4.18 3g33D1 LEU 225 HB2 -0.01 0.38 0.21 -0.04 1.64 2.18 3g33D1 LEU 225 HB3 -0.01 0.01 0.12 -0.04 1.64 1.71 3g33D1 LEU 225 HG -0.01 0.00 -0.01 -0.04 1.64 1.59 3g33D1 LEU 225 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.83 3g33D1 LEU 225 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.77 3g33D1 THR 226 H -0.01 0.67 0.05 -0.55 8.28 8.45 3g33D1 THR 226 HA -0.02 0.05 0.40 -0.75 4.39 4.06 3g33D1 THR 226 HB -0.01 -0.06 0.03 -0.04 4.32 4.23 3g33D1 THR 226 HG23 -0.02 0.03 0.03 -0.04 1.22 1.22 3g33D1 GLU 227 H -0.01 0.41 -0.38 -0.55 8.60 8.08 3g33D1 GLU 227 HA -0.01 0.01 0.54 -0.75 4.29 4.07 3g33D1 GLU 227 HB2 -0.00 0.11 0.07 -0.04 2.09 2.23 3g33D1 GLU 227 HB3 -0.00 -0.01 -0.00 -0.04 1.99 1.94 3g33D1 GLU 227 HG2 -0.01 -0.10 -0.01 -0.04 2.34 2.18 3g33D1 GLU 227 HG3 -0.00 0.16 0.04 -0.04 2.34 2.49 3g33D1 LEU 228 H -0.00 0.32 -0.31 -0.55 8.37 7.83 3g33D1 LEU 228 HA 0.00 0.05 0.55 -0.75 4.35 4.20 3g33D1 LEU 228 HB2 -0.00 0.12 0.27 -0.04 1.64 1.99 3g33D1 LEU 228 HB3 0.00 0.02 -0.00 -0.04 1.64 1.62 3g33D1 LEU 228 HG 0.00 -0.01 0.06 -0.04 1.64 1.65 3g33D1 LEU 228 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 3g33D1 LEU 228 HD23 0.01 0.00 0.03 -0.04 0.89 0.89 3g33D1 LEU 229 H -0.01 0.50 -0.08 -0.55 8.37 8.24 3g33D1 LEU 229 HA -0.00 0.10 0.41 -0.75 4.35 4.11 3g33D1 LEU 229 HB2 -0.02 0.02 0.12 -0.04 1.64 1.72 3g33D1 LEU 229 HB3 -0.03 -0.04 0.00 -0.04 1.64 1.53 3g33D1 LEU 229 HG -0.01 0.12 0.05 -0.04 1.64 1.75 3g33D1 LEU 229 HD13 -0.04 0.03 -0.04 -0.04 0.93 0.85 3g33D1 LEU 229 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.78 3g33D1 ALA 230 H -0.01 0.52 -0.19 -0.55 8.40 8.17 3g33D1 ALA 230 HA -0.03 -0.09 0.31 -0.75 4.34 3.78 3g33D1 ALA 230 HB3 -0.02 0.07 -0.10 -0.04 1.41 1.33 3g33D1 GLY 231 H -0.01 0.44 -0.38 -0.55 8.43 7.94 3g33D1 GLY 231 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.82 3g33D1 GLY 231 HA3 0.00 0.08 0.29 -0.51 4.01 3.87 3g33D1 ILE 232 H -0.00 0.30 -0.62 -0.55 8.25 7.38 3g33D1 ILE 232 HA 0.02 0.08 0.56 -0.75 4.18 4.09 3g33D1 ILE 232 HB 0.01 0.09 0.21 -0.04 1.89 2.16 3g33D1 ILE 232 HG12 0.03 -0.06 0.04 -0.04 1.49 1.46 3g33D1 ILE 232 HG13 0.02 0.35 0.14 -0.04 1.21 1.68 3g33D1 ILE 232 HG23 0.06 -0.04 -0.11 -0.04 0.93 0.80 3g33D1 ILE 232 HD13 0.04 -0.01 0.03 -0.04 0.88 0.89 3g33D1 THR 233 H -0.02 0.35 0.08 -0.55 8.28 8.13 3g33D1 THR 233 HA -0.02 0.12 0.45 -0.75 4.39 4.18 3g33D1 THR 233 HB -0.17 -0.06 0.08 -0.04 4.32 4.13 3g33D1 THR 233 HG23 -0.12 0.02 0.01 -0.04 1.22 1.09 3g33D1 GLY 234 H -0.02 0.32 -0.55 -0.55 8.43 7.64 3g33D1 GLY 234 HA2 -0.01 0.04 0.22 -0.51 4.01 3.75 3g33D1 GLY 234 HA3 -0.02 0.03 0.35 -0.51 4.01 3.86 3g33D1 THR 235 H -0.04 0.02 -0.36 -0.55 8.28 7.35 3g33D1 THR 235 HA -0.04 0.11 0.52 -0.75 4.39 4.24 3g33D1 THR 235 HB -0.04 -0.10 0.06 -0.04 4.32 4.20 3g33D1 THR 235 HG23 -0.07 0.02 -0.14 -0.04 1.22 0.99 3g33D1 GLU 236 H -0.03 0.08 0.14 -0.55 8.60 8.24 3g33D1 GLU 236 HA -0.02 0.25 0.69 -0.75 4.29 4.46 3g33D1 GLU 236 HB2 -0.02 -0.11 0.13 -0.04 2.09 2.04 3g33D1 GLU 236 HB3 -0.01 -0.09 0.10 -0.04 1.99 1.94 3g33D1 GLU 236 HG2 -0.02 0.12 -0.02 -0.04 2.34 2.38 3g33D1 GLU 236 HG3 -0.02 0.06 0.04 -0.04 2.34 2.37 3g33D1 VAL 237 H -0.01 0.23 0.13 -0.55 8.24 8.04 3g33D1 VAL 237 HA -0.01 0.14 0.29 -0.75 4.13 3.80 3g33D1 VAL 237 HB -0.01 -0.02 0.05 -0.04 2.12 2.10 3g33D1 VAL 237 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.83 3g33D1 VAL 237 HG23 -0.01 0.04 0.03 -0.04 0.95 0.97 3g33D1 ASP 238 H -0.01 0.07 -0.17 -0.55 8.40 7.75 3g33D1 ASP 238 HA -0.00 0.10 0.39 -0.75 4.63 4.37 3g33D1 ASP 238 HB2 -0.01 -0.03 0.04 -0.04 2.71 2.67 3g33D1 ASP 238 HB3 -0.00 0.07 0.02 -0.04 2.70 2.75 3g33D1 CYS 239 H -0.01 0.06 -0.17 -0.55 8.50 7.83 3g33D1 CYS 239 HA -0.00 0.06 0.35 -0.75 4.58 4.23 3g33D1 CYS 239 HB2 -0.02 0.03 0.13 -0.04 2.97 3.07 3g33D1 CYS 239 HB3 -0.02 0.05 -0.03 -0.04 2.97 2.92 3g33D1 LEU 240 H -0.01 0.52 -0.18 -0.55 8.37 8.15 3g33D1 LEU 240 HA -0.00 0.01 0.25 -0.75 4.35 3.85 3g33D1 LEU 240 HB2 -0.02 0.06 0.00 -0.04 1.64 1.64 3g33D1 LEU 240 HB3 -0.01 0.07 0.05 -0.04 1.64 1.70 3g33D1 LEU 240 HG -0.03 -0.02 -0.12 -0.04 1.64 1.43 3g33D1 LEU 240 HD13 -0.03 0.02 -0.19 -0.04 0.93 0.68 3g33D1 LEU 240 HD23 -0.03 0.05 -0.05 -0.04 0.89 0.82 3g33D1 ARG 241 H -0.00 0.47 -0.29 -0.55 8.46 8.08 3g33D1 ARG 241 HA -0.00 0.01 0.43 -0.75 4.34 4.02 3g33D1 ARG 241 HB2 0.00 0.15 0.21 -0.04 1.90 2.22 3g33D1 ARG 241 HB3 0.00 -0.04 -0.01 -0.04 1.80 1.72 3g33D1 ARG 241 HG2 -0.01 -0.05 0.01 -0.04 1.67 1.59 3g33D1 ARG 241 HG3 -0.01 0.04 0.06 -0.04 1.67 1.72 3g33D1 ARG 241 HD2 -0.00 0.03 -0.06 -0.04 3.22 3.14 3g33D1 ARG 241 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 3g33D1 ALA 242 H 0.02 0.51 0.05 -0.55 8.40 8.43 3g33D1 ALA 242 HA 0.03 -0.00 0.41 -0.75 4.34 4.03 3g33D1 ALA 242 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 3g33D1 CYS 243 H 0.06 0.71 -0.25 -0.55 8.50 8.47 3g33D1 CYS 243 HA 0.21 0.02 0.41 -0.75 4.58 4.47 3g33D1 CYS 243 HB2 0.15 -0.02 -0.02 -0.04 2.97 3.04 3g33D1 CYS 243 HB3 0.07 0.09 0.08 -0.04 2.97 3.17 3g33D1 GLN 244 H 0.02 0.89 0.12 -0.55 8.47 8.95 3g33D1 GLN 244 HA -0.07 -0.00 0.39 -0.75 4.36 3.93 3g33D1 GLN 244 HB2 -0.05 0.04 0.20 -0.04 2.15 2.31 3g33D1 GLN 244 HB3 -0.03 0.04 0.19 -0.04 2.02 2.18 3g33D1 GLN 244 HG2 -0.08 -0.03 -0.17 -0.04 2.40 2.08 3g33D1 GLN 244 HG3 -0.14 0.08 0.11 -0.04 2.39 2.40 3g33D1 GLN 244 HE21 -0.06 0.02 -0.20 -0.04 6.97 6.69 3g33D1 GLN 244 HE22 -0.09 -0.00 -0.34 -0.04 7.69 7.22 3g33D1 GLU 245 H 0.02 0.74 -0.17 -0.55 8.60 8.65 3g33D1 GLU 245 HA 0.01 0.01 0.44 -0.75 4.29 3.99 3g33D1 GLU 245 HB2 0.03 0.10 0.10 -0.04 2.09 2.29 3g33D1 GLU 245 HB3 0.03 -0.05 0.00 -0.04 1.99 1.93 3g33D1 GLU 245 HG2 0.01 -0.05 0.00 -0.04 2.34 2.26 3g33D1 GLU 245 HG3 0.01 0.12 0.05 -0.04 2.34 2.47 3g33D1 GLN 246 H 0.09 0.50 -0.23 -0.55 8.47 8.28 3g33D1 GLN 246 HA 0.09 0.01 0.43 -0.75 4.36 4.14 3g33D1 GLN 246 HB2 0.11 0.13 0.15 -0.04 2.15 2.50 3g33D1 GLN 246 HB3 0.24 0.09 0.12 -0.04 2.02 2.43 3g33D1 GLN 246 HG2 0.08 -0.04 -0.13 -0.04 2.40 2.27 3g33D1 GLN 246 HG3 0.04 -0.04 0.04 -0.04 2.39 2.39 3g33D1 GLN 246 HE21 -0.02 -0.00 -0.03 -0.04 6.97 6.87 3g33D1 GLN 246 HE22 -0.04 -0.02 -0.02 -0.04 7.69 7.56 3g33D1 ILE 247 H 0.09 0.54 -0.17 -0.55 8.25 8.15 3g33D1 ILE 247 HA 0.11 0.03 0.45 -0.75 4.18 4.01 3g33D1 ILE 247 HB -0.11 0.14 0.12 -0.04 1.89 2.00 3g33D1 ILE 247 HG12 -0.72 -0.04 -0.02 -0.04 1.49 0.67 3g33D1 ILE 247 HG13 -0.05 0.27 0.03 -0.04 1.21 1.41 3g33D1 ILE 247 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.75 3g33D1 ILE 247 HD13 -0.21 -0.02 -0.16 -0.04 0.88 0.45 3g33D1 GLU 248 H 0.02 0.50 -0.08 -0.55 8.60 8.50 3g33D1 GLU 248 HA 0.18 0.02 0.44 -0.75 4.29 4.18 3g33D1 GLU 248 HB2 0.04 0.11 0.12 -0.04 2.09 2.31 3g33D1 GLU 248 HB3 0.07 -0.03 0.06 -0.04 1.99 2.04 3g33D1 GLU 248 HG2 -0.05 -0.03 0.06 -0.04 2.34 2.28 3g33D1 GLU 248 HG3 -0.09 0.18 0.16 -0.04 2.34 2.55 3g33D1 ALA 249 H 0.09 0.40 -0.40 -0.55 8.40 7.94 3g33D1 ALA 249 HA 0.07 0.03 0.51 -0.75 4.34 4.19 3g33D1 ALA 249 HB3 0.07 0.02 0.08 -0.04 1.41 1.54 3g33D1 ALA 250 H 0.16 0.50 -0.15 -0.55 8.40 8.37 3g33D1 ALA 250 HA 0.11 0.01 0.38 -0.75 4.34 4.09 3g33D1 ALA 250 HB3 0.27 0.01 0.07 -0.04 1.41 1.72 3g33D1 LEU 251 H 0.13 0.41 -0.34 -0.55 8.37 8.02 3g33D1 LEU 251 HA 0.06 0.02 0.41 -0.75 4.35 4.09 3g33D1 LEU 251 HB2 0.15 0.05 0.10 -0.04 1.64 1.90 3g33D1 LEU 251 HB3 0.13 0.12 0.12 -0.04 1.64 1.96 3g33D1 LEU 251 HG -0.00 0.01 -0.14 -0.04 1.64 1.47 3g33D1 LEU 251 HD13 -0.17 -0.02 -0.02 -0.04 0.93 0.68 3g33D1 LEU 251 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.80 3g33D1 ARG 252 H 0.08 0.35 -0.17 -0.55 8.46 8.16 3g33D1 ARG 252 HA 0.04 0.05 0.35 -0.75 4.34 4.02 3g33D1 ARG 252 HB2 0.05 0.05 0.02 -0.04 1.90 1.98 3g33D1 ARG 252 HB3 0.04 -0.06 0.11 -0.04 1.80 1.85 3g33D1 ARG 252 HG2 0.07 -0.07 0.05 -0.04 1.67 1.67 3g33D1 ARG 252 HG3 0.08 0.37 0.23 -0.04 1.67 2.30 3g33D1 ARG 252 HD2 0.05 -0.03 0.02 -0.04 3.22 3.22 3g33D1 ARG 252 HD3 0.05 -0.07 0.02 -0.04 3.22 3.17 3g33D1 GLU 253 H 0.07 0.21 -0.63 -0.55 8.60 7.70 3g33D1 GLU 253 HA 0.04 0.16 0.82 -0.75 4.29 4.55 3g33D1 GLU 253 HB2 0.06 0.08 0.04 -0.04 2.09 2.22 3g33D1 GLU 253 HB3 0.04 -0.09 0.13 -0.04 1.99 2.03 3g33D1 GLU 253 HG2 0.03 -0.01 -0.06 -0.04 2.34 2.26 3g33D1 GLU 253 HG3 0.04 0.02 -0.14 -0.04 2.34 2.22 3g33D1 SER 254 H 0.06 0.34 -0.37 -0.55 8.46 7.95 3g33D1 SER 254 HA 0.09 0.06 0.34 -0.75 4.49 4.23 3g33D1 SER 254 HB2 0.18 -0.09 0.06 -0.04 3.95 4.06 3g33D1 SER 254 HB3 0.12 0.15 0.10 -0.04 3.93 4.26