============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. HIS 3 0.900 34.641 -26.122-148.306 -99.200 -91.000 HIS 21 0.900 57.686 -13.605-155.272 -99.200 -91.000 HIS 32 0.900 68.034 -4.483-157.874 -99.200 -91.000 PHE 52 1.000 66.794 -24.367-151.530 -99.200 -91.000 PHE 58 1.000 54.214 -23.170-147.975 -99.200 -91.000 HIS 61 0.900 55.633 -13.749-135.796 -99.200 -91.000 PHE 66 1.000 57.211 -4.800-126.817 -99.200 -91.000 TYR 74 0.840 52.700 -18.708-145.818 -99.200 -91.000 TYR 82 0.840 67.510 -32.066-149.347 -99.200 -91.000 PHE 93 1.000 72.715 -20.149-141.662 -99.200 -91.000 PHE 97 1.000 68.850 -5.647-143.946 -99.200 -91.000 PHE 100 1.000 58.855 -9.573-139.064 -99.200 -91.000 TYR 108 0.840 66.496 -16.214-139.412 -99.200 -91.000 PHE 118 1.000 69.319 -33.104-144.374 -99.200 -91.000 TYR 147 0.840 71.380 -14.271-132.111 -99.200 -91.000 PHE 151 1.000 75.915 -17.918-130.351 -99.200 -91.000 HIS 156 0.900 77.369 -30.127-128.797 -99.200 -91.000 TYR 177 0.840 81.026 -13.637-129.375 -99.200 -91.000 PHE 184 1.000 88.687 -22.351-144.162 -99.200 -91.000 HIS 193 0.900 79.668 -2.708-143.352 -99.200 -91.000 PHE 195 1.000 78.049 -3.628-136.444 -99.200 -91.000 PHE 212 1.000 77.193 1.141-138.927 -99.200 -91.000 HIS 221 0.900 85.640 -7.608-138.641 -99.200 -91.000 HIS 229 0.900 88.910 -17.701-142.032 -99.200 -91.000 HIS 230 0.900 88.506 -14.011-150.995 -99.200 -91.000 TYR 241 0.840 88.097 -17.628-151.028 -99.200 -91.000 TYR 248 0.840 91.635 -26.440-153.071 -99.200 -91.000 PHE 260 1.000 87.719 -34.758-159.006 -99.200 -91.000 TYR 287 0.840 112.896 -16.882-151.138 -99.200 -91.000 HIS 290 0.900 102.185 -15.402-152.510 -99.200 -91.000 HIS 295 0.900 108.170 -22.465-159.714 -99.200 -91.000 PHE 302 1.000 98.984 -20.486-151.816 -99.200 -91.000 PHE 303 1.000 90.647 -21.003-152.540 -99.200 -91.000 PHE 309 1.000 95.398 -11.497-139.034 -99.200 -91.000 PHE 317 1.000 92.495 -25.567-147.809 -99.200 -91.000 PHE 335 1.000 105.284 -7.121-141.094 -99.200 -91.000 PHE 350 1.000 95.318 -23.481-144.178 -99.200 -91.000 PHE 357 1.000 86.628 -30.404-141.189 -99.200 -91.000 PHE 364 1.000 106.639 -25.259-149.686 -99.200 -91.000 PHE 370 1.000 110.069 -17.166-131.955 -99.200 -91.000 HIS 378 0.900 104.381 -5.224-121.877 -99.200 -91.000 PHE 390 1.000 97.696 -28.087-128.054 -99.200 -91.000 TYR 392 0.840 103.349 -26.878-138.190 -99.200 -91.000 PHE 408 1.000 119.540 -18.061-138.441 -99.200 -91.000 TYR 412 0.840 114.942 -26.468-136.558 -99.200 -91.000 HIS 419 0.900 113.895 -31.222-133.640 -99.200 -91.000 TRP 428 1.040 115.068 -26.188-151.376 -99.200 -91.000 TRP6 428 1.020 114.174 -24.273-152.439 -99.200 -91.000 HIS 446 0.900 134.336 -17.375-130.229 -99.200 -91.000 TYR 468 0.840 127.950 -19.817-134.920 -99.200 -91.000 TYR 476 0.840 125.352 -29.594-146.231 -99.200 -91.000 TYR 483 0.840 118.339 -32.448-134.558 -99.200 -91.000 HIS 496 0.900 113.473 -35.598-152.170 -99.200 -91.000 HIS 516 0.900 88.585 -30.260-123.654 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iavA1 ASP 10 HA 0.00 -0.01 0.21 -0.75 4.63 4.08 3iavA1 ASP 10 HB2 -0.03 -0.11 0.13 -0.04 2.71 2.65 3iavA1 ASP 10 HB3 -0.02 0.03 -0.01 -0.04 2.70 2.66 3iavA1 ILE 11 H -0.12 0.20 0.10 -0.55 8.25 7.89 3iavA1 ILE 11 HA -0.08 0.06 0.33 -0.75 4.18 3.73 3iavA1 ILE 11 HB -0.13 0.01 0.10 -0.04 1.89 1.82 3iavA1 ILE 11 HG12 -0.13 0.01 -0.01 -0.04 1.49 1.31 3iavA1 ILE 11 HG13 -0.14 0.02 -0.03 -0.04 1.21 1.01 3iavA1 ILE 11 HG23 -0.50 0.01 -0.08 -0.04 0.93 0.33 3iavA1 ILE 11 HD13 -0.07 0.00 -0.02 -0.04 0.88 0.75 3iavA1 HIS 12 H -0.11 0.16 -0.34 -0.55 8.41 7.58 3iavA1 HIS 12 HA -0.01 0.13 0.49 -0.75 4.63 4.49 3iavA1 HIS 12 HB2 -0.00 0.04 -0.02 -0.04 3.26 3.24 3iavA1 HIS 12 HB3 -0.00 0.00 0.11 -0.04 3.20 3.27 3iavA1 HIS 12 HD2 -0.00 0.04 0.00 -0.04 6.97 6.96 3iavA1 HIS 12 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.68 3iavA1 THR 13 H 0.01 0.40 -0.59 -0.55 8.28 7.56 3iavA1 THR 13 HA 0.03 0.24 0.92 -0.75 4.39 4.83 3iavA1 THR 13 HB 0.02 -0.09 0.14 -0.04 4.32 4.35 3iavA1 THR 13 HG23 0.04 0.03 -0.10 -0.04 1.22 1.14 3iavA1 THR 14 H 0.01 0.19 0.16 -0.55 8.28 8.10 3iavA1 THR 14 HA 0.00 0.15 0.44 -0.75 4.39 4.22 3iavA1 THR 14 HB 0.00 -0.03 0.15 -0.04 4.32 4.40 3iavA1 THR 14 HG23 0.00 0.02 -0.07 -0.04 1.22 1.13 3iavA1 ALA 15 H 0.00 0.11 -0.04 -0.55 8.40 7.92 3iavA1 ALA 15 HA -0.00 0.10 0.45 -0.75 4.34 4.14 3iavA1 ALA 15 HB3 -0.00 0.03 0.07 -0.04 1.41 1.46 3iavA1 GLY 16 H -0.01 0.11 -0.35 -0.55 8.43 7.64 3iavA1 GLY 16 HA2 -0.02 -0.01 0.34 -0.51 4.01 3.81 3iavA1 GLY 16 HA3 -0.02 0.40 0.16 -0.51 4.01 4.03 3iavA1 LYS 17 H -0.02 0.39 -0.25 -0.55 8.42 7.99 3iavA1 LYS 17 HA -0.04 0.05 0.54 -0.75 4.32 4.11 3iavA1 LYS 17 HB2 -0.01 0.08 0.17 -0.04 1.87 2.07 3iavA1 LYS 17 HB3 -0.02 -0.05 0.06 -0.04 1.79 1.74 3iavA1 LYS 17 HG2 -0.03 -0.00 0.06 -0.04 1.46 1.45 3iavA1 LYS 17 HG3 -0.01 0.35 0.04 -0.04 1.46 1.79 3iavA1 LYS 17 HD2 -0.00 -0.08 -0.07 -0.04 1.69 1.50 3iavA1 LYS 17 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 3iavA1 LYS 17 HE2 0.00 0.03 -0.02 -0.04 2.99 2.97 3iavA1 LYS 17 HE3 0.02 0.01 -0.22 -0.04 2.99 2.76 3iavA1 LEU 18 H -0.01 0.43 -0.14 -0.55 8.37 8.10 3iavA1 LEU 18 HA -0.01 0.06 0.50 -0.75 4.35 4.14 3iavA1 LEU 18 HB2 -0.01 0.10 0.16 -0.04 1.64 1.84 3iavA1 LEU 18 HB3 -0.01 -0.03 0.07 -0.04 1.64 1.64 3iavA1 LEU 18 HG -0.01 0.26 0.10 -0.04 1.64 1.95 3iavA1 LEU 18 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.87 3iavA1 LEU 18 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 3iavA1 ALA 19 H -0.02 0.50 -0.14 -0.55 8.40 8.19 3iavA1 ALA 19 HA -0.01 0.02 0.43 -0.75 4.34 4.02 3iavA1 ALA 19 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 3iavA1 ASP 20 H -0.03 0.41 -0.38 -0.55 8.40 7.85 3iavA1 ASP 20 HA -0.04 0.00 0.45 -0.75 4.63 4.28 3iavA1 ASP 20 HB2 -0.05 0.05 0.15 -0.04 2.71 2.82 3iavA1 ASP 20 HB3 -0.05 0.19 0.18 -0.04 2.70 2.97 3iavA1 LEU 21 H -0.04 0.41 -0.25 -0.55 8.37 7.94 3iavA1 LEU 21 HA -0.13 0.01 0.45 -0.75 4.35 3.93 3iavA1 LEU 21 HB2 -0.04 0.03 0.15 -0.04 1.64 1.75 3iavA1 LEU 21 HB3 -0.02 0.19 0.22 -0.04 1.64 2.00 3iavA1 LEU 21 HG 0.04 -0.02 -0.23 -0.04 1.64 1.38 3iavA1 LEU 21 HD13 0.05 -0.02 0.04 -0.04 0.93 0.95 3iavA1 LEU 21 HD23 0.02 0.00 0.00 -0.04 0.89 0.88 3iavA1 ARG 22 H -0.01 0.50 -0.09 -0.55 8.46 8.30 3iavA1 ARG 22 HA 0.02 0.01 0.37 -0.75 4.34 3.98 3iavA1 ARG 22 HB2 -0.00 0.14 0.15 -0.04 1.90 2.15 3iavA1 ARG 22 HB3 0.01 -0.04 0.03 -0.04 1.80 1.76 3iavA1 ARG 22 HG2 0.01 -0.03 0.04 -0.04 1.67 1.65 3iavA1 ARG 22 HG3 -0.00 0.20 0.08 -0.04 1.67 1.91 3iavA1 ARG 22 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 3iavA1 ARG 22 HD3 0.01 -0.01 0.00 -0.04 3.22 3.17 3iavA1 ARG 23 H -0.02 0.45 -0.31 -0.55 8.46 8.03 3iavA1 ARG 23 HA 0.02 0.00 0.41 -0.75 4.34 4.01 3iavA1 ARG 23 HB2 -0.01 0.02 0.12 -0.04 1.90 1.99 3iavA1 ARG 23 HB3 -0.02 0.19 0.19 -0.04 1.80 2.11 3iavA1 ARG 23 HG2 0.02 -0.02 -0.22 -0.04 1.67 1.41 3iavA1 ARG 23 HG3 0.01 -0.04 0.04 -0.04 1.67 1.64 3iavA1 ARG 23 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.14 3iavA1 ARG 23 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 3iavA1 ARG 24 H -0.08 0.54 -0.09 -0.55 8.46 8.28 3iavA1 ARG 24 HA -0.04 0.01 0.52 -0.75 4.34 4.07 3iavA1 ARG 24 HB2 -0.44 0.10 0.19 -0.04 1.90 1.71 3iavA1 ARG 24 HB3 -0.88 -0.07 0.06 -0.04 1.80 0.87 3iavA1 ARG 24 HG2 -0.11 -0.06 0.05 -0.04 1.67 1.51 3iavA1 ARG 24 HG3 -0.14 0.20 0.11 -0.04 1.67 1.80 3iavA1 ARG 24 HD2 -0.38 -0.00 -0.03 -0.04 3.22 2.77 3iavA1 ARG 24 HD3 -0.51 -0.03 0.01 -0.04 3.22 2.64 3iavA1 ILE 25 H 0.04 0.69 -0.09 -0.55 8.25 8.34 3iavA1 ILE 25 HA 0.21 -0.03 0.35 -0.75 4.18 3.96 3iavA1 ILE 25 HB 0.06 0.14 0.12 -0.04 1.89 2.17 3iavA1 ILE 25 HG12 0.21 -0.07 0.00 -0.04 1.49 1.59 3iavA1 ILE 25 HG13 0.20 0.20 0.03 -0.04 1.21 1.60 3iavA1 ILE 25 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.76 3iavA1 ILE 25 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.81 3iavA1 GLU 26 H 0.06 0.44 -0.32 -0.55 8.60 8.23 3iavA1 GLU 26 HA 0.13 0.00 0.38 -0.75 4.29 4.05 3iavA1 GLU 26 HB2 0.07 0.05 0.12 -0.04 2.09 2.29 3iavA1 GLU 26 HB3 0.08 0.16 0.15 -0.04 1.99 2.34 3iavA1 GLU 26 HG2 0.06 -0.03 -0.02 -0.04 2.34 2.30 3iavA1 GLU 26 HG3 0.14 -0.00 -0.17 -0.04 2.34 2.27 3iavA1 GLU 27 H 0.11 0.39 -0.13 -0.55 8.60 8.42 3iavA1 GLU 27 HA 0.17 0.05 0.37 -0.75 4.29 4.12 3iavA1 GLU 27 HB2 0.23 0.13 0.23 -0.04 2.09 2.64 3iavA1 GLU 27 HB3 0.30 -0.07 -0.00 -0.04 1.99 2.18 3iavA1 GLU 27 HG2 0.11 -0.04 0.04 -0.04 2.34 2.42 3iavA1 GLU 27 HG3 0.11 0.12 0.10 -0.04 2.34 2.62 3iavA1 ALA 28 H 0.14 0.64 -0.08 -0.55 8.40 8.55 3iavA1 ALA 28 HA 0.23 -0.00 0.42 -0.75 4.34 4.24 3iavA1 ALA 28 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 3iavA1 THR 29 H -0.02 0.58 -0.20 -0.55 8.28 8.09 3iavA1 THR 29 HA -0.12 -0.00 0.46 -0.75 4.39 3.98 3iavA1 THR 29 HB -0.34 -0.11 0.14 -0.04 4.32 3.98 3iavA1 THR 29 HG23 -0.08 -0.01 0.03 -0.04 1.22 1.13 3iavA1 HIS 30 H 0.05 0.42 -0.89 -0.55 8.41 7.44 3iavA1 HIS 30 HA 0.03 -0.00 0.73 -0.75 4.63 4.63 3iavA1 HIS 30 HB2 0.04 0.11 0.12 -0.04 3.26 3.49 3iavA1 HIS 30 HB3 0.02 -0.09 0.17 -0.04 3.20 3.26 3iavA1 HIS 30 HD2 0.02 -0.08 0.06 -0.04 6.97 6.92 3iavA1 HIS 30 HE1 0.02 -0.05 -0.04 -0.04 7.75 7.64 3iavA1 ALA 31 H 0.05 0.22 -0.05 -0.55 8.40 8.08 3iavA1 ALA 31 HA 0.07 0.09 0.46 -0.75 4.34 4.21 3iavA1 ALA 31 HB3 0.05 -0.00 0.12 -0.04 1.41 1.54 3iavA1 GLY 32 H 0.04 0.01 -0.18 -0.55 8.43 7.75 3iavA1 GLY 32 HA2 -0.05 0.08 0.43 -0.51 4.01 3.96 3iavA1 GLY 32 HA3 0.01 -0.09 0.17 -0.51 4.01 3.59 3iavA1 SER 33 H -0.04 0.12 0.23 -0.55 8.46 8.23 3iavA1 SER 33 HA -0.00 0.21 0.47 -0.75 4.49 4.42 3iavA1 SER 33 HB2 -0.01 -0.03 0.17 -0.04 3.95 4.04 3iavA1 SER 33 HB3 -0.03 0.14 0.20 -0.04 3.93 4.20 3iavA1 ALA 34 H -0.00 0.21 0.21 -0.55 8.40 8.27 3iavA1 ALA 34 HA 0.01 0.14 0.41 -0.75 4.34 4.15 3iavA1 ALA 34 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 3iavA1 ARG 35 H 0.00 0.11 -0.08 -0.55 8.46 7.94 3iavA1 ARG 35 HA 0.01 0.12 0.40 -0.75 4.34 4.11 3iavA1 ARG 35 HB2 0.01 0.06 0.06 -0.04 1.90 1.99 3iavA1 ARG 35 HB3 0.00 0.03 0.11 -0.04 1.80 1.90 3iavA1 ARG 35 HG2 0.00 -0.10 0.04 -0.04 1.67 1.57 3iavA1 ARG 35 HG3 0.01 0.05 -0.17 -0.04 1.67 1.52 3iavA1 ARG 35 HD2 0.00 0.02 0.00 -0.04 3.22 3.20 3iavA1 ARG 35 HD3 0.01 0.03 -0.01 -0.04 3.22 3.21 3iavA1 ALA 36 H 0.01 0.09 -0.34 -0.55 8.40 7.61 3iavA1 ALA 36 HA 0.04 0.07 0.45 -0.75 4.34 4.15 3iavA1 ALA 36 HB3 0.01 0.03 0.15 -0.04 1.41 1.55 3iavA1 VAL 37 H 0.04 0.54 -0.17 -0.55 8.24 8.10 3iavA1 VAL 37 HA 0.08 -0.02 0.43 -0.75 4.13 3.87 3iavA1 VAL 37 HB 0.03 0.13 0.12 -0.04 2.12 2.36 3iavA1 VAL 37 HG13 0.07 -0.01 -0.07 -0.04 0.97 0.91 3iavA1 VAL 37 HG23 0.06 0.06 -0.09 -0.04 0.95 0.94 3iavA1 GLU 38 H 0.03 0.50 -0.15 -0.55 8.60 8.43 3iavA1 GLU 38 HA -0.00 0.04 0.39 -0.75 4.29 3.97 3iavA1 GLU 38 HB2 0.01 0.07 0.18 -0.04 2.09 2.31 3iavA1 GLU 38 HB3 0.00 -0.01 -0.03 -0.04 1.99 1.92 3iavA1 GLU 38 HG2 -0.06 -0.01 0.03 -0.04 2.34 2.26 3iavA1 GLU 38 HG3 -0.02 0.07 0.04 -0.04 2.34 2.39 3iavA1 LYS 39 H 0.05 0.41 -0.24 -0.55 8.42 8.09 3iavA1 LYS 39 HA 0.05 0.04 0.42 -0.75 4.32 4.08 3iavA1 LYS 39 HB2 0.05 0.05 0.14 -0.04 1.87 2.08 3iavA1 LYS 39 HB3 0.09 0.09 0.17 -0.04 1.79 2.10 3iavA1 LYS 39 HG2 0.08 0.01 -0.16 -0.04 1.46 1.35 3iavA1 LYS 39 HG3 0.05 -0.01 0.03 -0.04 1.46 1.48 3iavA1 LYS 39 HD2 0.06 -0.02 -0.00 -0.04 1.69 1.69 3iavA1 LYS 39 HD3 0.11 -0.01 -0.01 -0.04 1.68 1.74 3iavA1 LYS 39 HE2 0.08 -0.03 -0.02 -0.04 2.99 2.99 3iavA1 LYS 39 HE3 0.10 0.01 -0.04 -0.04 2.99 3.03 3iavA1 GLN 40 H 0.10 0.48 -0.10 -0.55 8.47 8.41 3iavA1 GLN 40 HA 0.03 0.03 0.38 -0.75 4.36 4.04 3iavA1 GLN 40 HB2 0.15 -0.04 0.06 -0.04 2.15 2.28 3iavA1 GLN 40 HB3 0.10 0.08 0.13 -0.04 2.02 2.28 3iavA1 GLN 40 HG2 0.08 -0.10 -0.13 -0.04 2.40 2.21 3iavA1 GLN 40 HG3 0.03 0.07 -0.35 -0.04 2.39 2.10 3iavA1 GLN 40 HE21 -0.06 0.03 0.01 -0.04 6.97 6.91 3iavA1 GLN 40 HE22 0.02 0.14 -0.02 -0.04 7.69 7.79 3iavA1 HIS 41 H 0.16 0.56 -0.20 -0.55 8.41 8.38 3iavA1 HIS 41 HA 0.01 0.18 0.48 -0.75 4.63 4.54 3iavA1 HIS 41 HB2 0.02 -0.01 0.11 -0.04 3.26 3.34 3iavA1 HIS 41 HB3 0.02 0.08 0.15 -0.04 3.20 3.40 3iavA1 HIS 41 HD2 0.01 -0.05 0.01 -0.04 6.97 6.90 3iavA1 HIS 41 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 3iavA1 ALA 42 H 0.12 0.39 -0.38 -0.55 8.40 7.98 3iavA1 ALA 42 HA 0.12 0.00 0.45 -0.75 4.34 4.16 3iavA1 ALA 42 HB3 0.05 0.04 0.14 -0.04 1.41 1.61 3iavA1 LYS 43 H 0.01 0.37 -0.33 -0.55 8.42 7.92 3iavA1 LYS 43 HA -0.01 0.06 0.56 -0.75 4.32 4.17 3iavA1 LYS 43 HB2 -0.05 0.12 0.11 -0.04 1.87 2.01 3iavA1 LYS 43 HB3 -0.05 -0.03 0.16 -0.04 1.79 1.83 3iavA1 LYS 43 HG2 -0.03 -0.05 0.01 -0.04 1.46 1.35 3iavA1 LYS 43 HG3 -0.01 0.17 0.05 -0.04 1.46 1.63 3iavA1 LYS 43 HD2 -0.13 0.00 0.02 -0.04 1.69 1.54 3iavA1 LYS 43 HD3 -0.11 -0.02 0.02 -0.04 1.68 1.53 3iavA1 LYS 43 HE2 -0.04 -0.04 -0.03 -0.04 2.99 2.85 3iavA1 LYS 43 HE3 -0.00 0.02 -0.09 -0.04 2.99 2.88 3iavA1 GLY 44 H -0.06 0.39 -0.71 -0.55 8.43 7.50 3iavA1 GLY 44 HA2 -0.14 0.04 0.30 -0.51 4.01 3.70 3iavA1 GLY 44 HA3 -0.07 -0.00 0.44 -0.51 4.01 3.87 3iavA1 LYS 45 H -0.09 0.27 -0.03 -0.55 8.42 8.02 3iavA1 LYS 45 HA -0.06 0.11 0.95 -0.75 4.32 4.57 3iavA1 LYS 45 HB2 -0.05 0.06 -0.03 -0.04 1.87 1.81 3iavA1 LYS 45 HB3 -0.05 0.02 0.06 -0.04 1.79 1.78 3iavA1 LYS 45 HG2 -0.06 0.02 -0.09 -0.04 1.46 1.29 3iavA1 LYS 45 HG3 -0.07 0.02 -0.29 -0.04 1.46 1.09 3iavA1 LYS 45 HD2 -0.14 -0.12 0.04 -0.04 1.69 1.43 3iavA1 LYS 45 HD3 -0.10 0.04 0.10 -0.04 1.68 1.67 3iavA1 LYS 45 HE2 -0.07 0.07 0.11 -0.04 2.99 3.05 3iavA1 LYS 45 HE3 -0.10 -0.09 0.06 -0.04 2.99 2.83 3iavA1 LEU 46 H -0.04 0.11 0.13 -0.55 8.37 8.02 3iavA1 LEU 46 HA -0.03 0.13 0.64 -0.75 4.35 4.34 3iavA1 LEU 46 HB2 -0.02 0.04 -0.01 -0.04 1.64 1.61 3iavA1 LEU 46 HB3 -0.02 -0.09 0.04 -0.04 1.64 1.53 3iavA1 LEU 46 HG -0.04 -0.02 -0.03 -0.04 1.64 1.50 3iavA1 LEU 46 HD13 -0.03 0.01 -0.12 -0.04 0.93 0.75 3iavA1 LEU 46 HD23 -0.04 0.02 -0.11 -0.04 0.89 0.72 3iavA1 THR 47 H 0.01 0.08 0.14 -0.55 8.28 7.96 3iavA1 THR 47 HA 0.04 0.17 0.54 -0.75 4.39 4.38 3iavA1 THR 47 HB 0.03 -0.01 0.17 -0.04 4.32 4.47 3iavA1 THR 47 HG23 0.06 0.05 0.06 -0.04 1.22 1.35 3iavA1 ALA 48 H 0.04 0.13 0.15 -0.55 8.40 8.17 3iavA1 ALA 48 HA 0.01 0.18 0.34 -0.75 4.34 4.12 3iavA1 ALA 48 HB3 0.04 0.05 -0.06 -0.04 1.41 1.40 3iavA1 ARG 49 H -0.02 0.06 -0.14 -0.55 8.46 7.80 3iavA1 ARG 49 HA -0.12 0.16 0.46 -0.75 4.34 4.09 3iavA1 ARG 49 HB2 -0.04 -0.03 0.05 -0.04 1.90 1.84 3iavA1 ARG 49 HB3 -0.06 0.07 -0.01 -0.04 1.80 1.76 3iavA1 ARG 49 HG2 -0.03 0.05 -0.02 -0.04 1.67 1.63 3iavA1 ARG 49 HG3 -0.02 -0.10 0.01 -0.04 1.67 1.51 3iavA1 ARG 49 HD2 -0.08 0.09 0.08 -0.04 3.22 3.27 3iavA1 ARG 49 HD3 -0.05 0.02 0.02 -0.04 3.22 3.17 3iavA1 GLU 50 H -0.03 -0.01 -0.32 -0.55 8.60 7.70 3iavA1 GLU 50 HA -0.04 0.11 0.39 -0.75 4.29 4.00 3iavA1 GLU 50 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.11 3iavA1 GLU 50 HB3 -0.02 0.07 -0.01 -0.04 1.99 1.99 3iavA1 GLU 50 HG2 0.00 0.09 0.03 -0.04 2.34 2.42 3iavA1 GLU 50 HG3 0.00 -0.05 0.04 -0.04 2.34 2.29 3iavA1 ARG 51 H -0.05 0.42 -0.37 -0.55 8.46 7.91 3iavA1 ARG 51 HA -0.05 0.02 0.35 -0.75 4.34 3.91 3iavA1 ARG 51 HB2 -0.05 0.15 0.06 -0.04 1.90 2.02 3iavA1 ARG 51 HB3 -0.05 0.02 -0.07 -0.04 1.80 1.65 3iavA1 ARG 51 HG2 -0.03 -0.06 -0.07 -0.04 1.67 1.48 3iavA1 ARG 51 HG3 -0.03 -0.05 -0.12 -0.04 1.67 1.43 3iavA1 ARG 51 HD2 -0.01 -0.01 -0.25 -0.04 3.22 2.92 3iavA1 ARG 51 HD3 -0.02 -0.00 -0.10 -0.04 3.22 3.06 3iavA1 ILE 52 H -0.14 0.30 -0.27 -0.55 8.25 7.59 3iavA1 ILE 52 HA -0.18 0.08 0.32 -0.75 4.18 3.65 3iavA1 ILE 52 HB -0.39 0.06 0.06 -0.04 1.89 1.57 3iavA1 ILE 52 HG12 -0.24 0.03 -0.15 -0.04 1.49 1.08 3iavA1 ILE 52 HG13 -0.18 0.12 -0.00 -0.04 1.21 1.10 3iavA1 ILE 52 HG23 -0.91 0.00 -0.27 -0.04 0.93 -0.29 3iavA1 ILE 52 HD13 -0.33 -0.01 -0.22 -0.04 0.88 0.29 3iavA1 ASP 53 H -0.14 0.39 -0.25 -0.55 8.40 7.85 3iavA1 ASP 53 HA -0.10 0.03 0.31 -0.75 4.63 4.11 3iavA1 ASP 53 HB2 -0.06 0.06 0.10 -0.04 2.71 2.77 3iavA1 ASP 53 HB3 -0.04 -0.03 -0.03 -0.04 2.70 2.56 3iavA1 LEU 54 H -0.07 0.32 -0.37 -0.55 8.37 7.71 3iavA1 LEU 54 HA -0.03 -0.01 0.36 -0.75 4.35 3.91 3iavA1 LEU 54 HB2 -0.04 0.04 0.10 -0.04 1.64 1.70 3iavA1 LEU 54 HB3 -0.04 0.15 0.06 -0.04 1.64 1.77 3iavA1 LEU 54 HG -0.02 0.04 -0.08 -0.04 1.64 1.54 3iavA1 LEU 54 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 3iavA1 LEU 54 HD23 -0.02 -0.06 -0.10 -0.04 0.89 0.67 3iavA1 LEU 55 H -0.07 0.25 -0.36 -0.55 8.37 7.64 3iavA1 LEU 55 HA -0.04 0.05 0.53 -0.75 4.35 4.14 3iavA1 LEU 55 HB2 -0.05 -0.08 -0.01 -0.04 1.64 1.46 3iavA1 LEU 55 HB3 -0.08 0.03 0.09 -0.04 1.64 1.63 3iavA1 LEU 55 HG -0.04 0.03 -0.41 -0.04 1.64 1.18 3iavA1 LEU 55 HD13 -0.03 -0.00 -0.07 -0.04 0.93 0.78 3iavA1 LEU 55 HD23 -0.06 -0.02 -0.15 -0.04 0.89 0.62 3iavA1 LEU 56 H -0.08 0.59 0.01 -0.55 8.37 8.35 3iavA1 LEU 56 HA -0.01 0.19 0.66 -0.75 4.35 4.44 3iavA1 LEU 56 HB2 -0.05 -0.05 -0.04 -0.04 1.64 1.46 3iavA1 LEU 56 HB3 0.03 -0.07 0.02 -0.04 1.64 1.57 3iavA1 LEU 56 HG -0.08 0.00 -0.13 -0.04 1.64 1.39 3iavA1 LEU 56 HD13 0.00 -0.03 -0.26 -0.04 0.93 0.59 3iavA1 LEU 56 HD23 0.04 -0.01 -0.34 -0.04 0.89 0.54 3iavA1 ASP 57 H 0.01 0.62 0.32 -0.55 8.40 8.81 3iavA1 ASP 57 HA -0.01 0.04 0.44 -0.75 4.63 4.35 3iavA1 ASP 57 HB2 0.02 -0.03 0.03 -0.04 2.71 2.69 3iavA1 ASP 57 HB3 0.01 0.02 0.04 -0.04 2.70 2.73 3iavA1 GLU 58 H -0.00 0.09 0.17 -0.55 8.60 8.31 3iavA1 GLU 58 HA 0.01 0.03 0.38 -0.75 4.29 3.95 3iavA1 GLU 58 HB2 -0.00 0.04 0.16 -0.04 2.09 2.25 3iavA1 GLU 58 HB3 0.00 -0.00 0.09 -0.04 1.99 2.04 3iavA1 GLU 58 HG2 0.00 -0.02 0.06 -0.04 2.34 2.34 3iavA1 GLU 58 HG3 0.00 -0.01 0.01 -0.04 2.34 2.30 3iavA1 GLY 59 H 0.02 0.10 0.17 -0.55 8.43 8.17 3iavA1 GLY 59 HA2 0.02 -0.02 0.35 -0.51 4.01 3.85 3iavA1 GLY 59 HA3 0.01 0.07 0.39 -0.51 4.01 3.98 3iavA1 SER 60 H 0.04 0.47 -0.33 -0.55 8.46 8.10 3iavA1 SER 60 HA 0.03 0.19 0.65 -0.75 4.49 4.61 3iavA1 SER 60 HB2 0.07 -0.04 0.05 -0.04 3.95 4.00 3iavA1 SER 60 HB3 0.04 0.04 -0.06 -0.04 3.93 3.91 3iavA1 PHE 61 H 0.14 -0.02 -0.10 -0.55 8.34 7.81 3iavA1 PHE 61 HA -0.13 0.31 0.57 -0.75 4.62 4.61 3iavA1 PHE 61 HB2 -0.07 0.02 -0.05 -0.04 3.15 3.01 3iavA1 PHE 61 HB3 -0.08 -0.08 0.00 -0.04 3.06 2.86 3iavA1 PHE 61 HD2 -0.10 0.06 -0.21 -0.04 7.28 6.98 3iavA1 PHE 61 HE2 -0.10 -0.05 -0.28 -0.04 7.38 6.91 3iavA1 PHE 61 HZ -0.09 0.01 -0.32 -0.04 7.32 6.87 3iavA1 VAL 62 H -0.73 0.74 0.35 -0.55 8.24 8.05 3iavA1 VAL 62 HA -0.61 0.08 0.86 -0.75 4.13 3.71 3iavA1 VAL 62 HB -1.84 -0.02 0.20 -0.04 2.12 0.41 3iavA1 VAL 62 HG13 -0.40 -0.01 -0.07 -0.04 0.97 0.45 3iavA1 VAL 62 HG23 -0.31 0.06 -0.13 -0.04 0.95 0.52 3iavA1 GLU 63 H -0.74 0.12 0.08 -0.55 8.60 7.52 3iavA1 GLU 63 HA -0.70 0.23 0.81 -0.75 4.29 3.88 3iavA1 GLU 63 HB2 -0.46 -0.01 0.03 -0.04 2.09 1.61 3iavA1 GLU 63 HB3 -0.34 -0.08 0.08 -0.04 1.99 1.62 3iavA1 GLU 63 HG2 -0.18 -0.06 -0.21 -0.04 2.34 1.86 3iavA1 GLU 63 HG3 0.00 0.21 0.15 -0.04 2.34 2.66 3iavA1 LEU 64 H -0.18 0.71 0.36 -0.55 8.37 8.72 3iavA1 LEU 64 HA -0.16 0.12 0.91 -0.75 4.35 4.46 3iavA1 LEU 64 HB2 -0.10 0.01 -0.06 -0.04 1.64 1.45 3iavA1 LEU 64 HB3 -0.09 -0.03 0.02 -0.04 1.64 1.49 3iavA1 LEU 64 HG -0.22 0.02 -0.04 -0.04 1.64 1.36 3iavA1 LEU 64 HD13 -0.21 0.01 -0.08 -0.04 0.93 0.61 3iavA1 LEU 64 HD23 -0.13 0.04 -0.13 -0.04 0.89 0.63 3iavA1 ASP 65 H -0.09 0.17 0.13 -0.55 8.40 8.07 3iavA1 ASP 65 HA -0.04 -0.01 0.32 -0.75 4.63 4.14 3iavA1 ASP 65 HB2 -0.04 0.22 -0.09 -0.04 2.71 2.76 3iavA1 ASP 65 HB3 -0.01 -0.08 0.18 -0.04 2.70 2.75 3iavA1 GLU 66 H -0.23 0.12 -0.31 -0.55 8.60 7.63 3iavA1 GLU 66 HA -0.17 0.15 0.35 -0.75 4.29 3.86 3iavA1 GLU 66 HB2 -0.38 0.05 -0.04 -0.04 2.09 1.68 3iavA1 GLU 66 HB3 -0.92 -0.04 -0.00 -0.04 1.99 0.99 3iavA1 GLU 66 HG2 -0.58 -0.02 -0.15 -0.04 2.34 1.55 3iavA1 GLU 66 HG3 -0.26 0.03 -0.02 -0.04 2.34 2.05 3iavA1 PHE 67 H -0.17 0.02 -0.29 -0.55 8.34 7.35 3iavA1 PHE 67 HA 0.11 0.21 0.82 -0.75 4.62 5.01 3iavA1 PHE 67 HB2 -0.02 -0.02 0.02 -0.04 3.15 3.09 3iavA1 PHE 67 HB3 0.03 0.03 0.14 -0.04 3.06 3.22 3iavA1 PHE 67 HD2 -0.49 0.03 -0.06 -0.04 7.28 6.72 3iavA1 PHE 67 HE2 -0.25 0.07 -0.21 -0.04 7.38 6.94 3iavA1 PHE 67 HZ -0.16 0.02 -0.10 -0.04 7.32 7.04 3iavA1 ALA 68 H 0.10 0.47 -0.40 -0.55 8.40 8.02 3iavA1 ALA 68 HA 0.12 0.04 0.44 -0.75 4.34 4.19 3iavA1 ALA 68 HB3 0.06 0.00 0.01 -0.04 1.41 1.44 3iavA1 ARG 69 H 0.08 0.23 0.17 -0.55 8.46 8.39 3iavA1 ARG 69 HA 0.09 0.15 0.68 -0.75 4.34 4.50 3iavA1 ARG 69 HB2 -0.01 -0.03 0.02 -0.04 1.90 1.85 3iavA1 ARG 69 HB3 -0.09 0.04 0.00 -0.04 1.80 1.70 3iavA1 ARG 69 HG2 0.02 0.15 -0.30 -0.04 1.67 1.49 3iavA1 ARG 69 HG3 0.08 0.08 -0.25 -0.04 1.67 1.55 3iavA1 ARG 69 HD2 -0.17 -0.08 0.00 -0.04 3.22 2.94 3iavA1 ARG 69 HD3 -0.36 0.40 -0.02 -0.04 3.22 3.20 3iavA1 HIS 70 H 0.16 0.16 0.13 -0.55 8.41 8.31 3iavA1 HIS 70 HA 0.03 -0.00 0.47 -0.75 4.63 4.37 3iavA1 HIS 70 HB2 -0.00 -0.18 0.18 -0.04 3.26 3.23 3iavA1 HIS 70 HB3 0.06 0.05 0.16 -0.04 3.20 3.42 3iavA1 HIS 70 HD2 0.17 -0.00 0.15 -0.04 6.97 7.25 3iavA1 HIS 70 HE1 -0.01 -0.01 -0.59 -0.04 7.75 7.10 3iavA1 ARG 71 H 0.12 0.00 0.17 -0.55 8.46 8.20 3iavA1 ARG 71 HA -0.06 0.31 0.84 -0.75 4.34 4.67 3iavA1 ARG 71 HB2 0.02 -0.07 0.09 -0.04 1.90 1.91 3iavA1 ARG 71 HB3 0.00 0.04 0.17 -0.04 1.80 1.97 3iavA1 ARG 71 HG2 -0.01 0.13 -0.12 -0.04 1.67 1.63 3iavA1 ARG 71 HG3 0.02 -0.05 -0.07 -0.04 1.67 1.53 3iavA1 ARG 71 HD2 0.00 0.01 0.02 -0.04 3.22 3.20 3iavA1 ARG 71 HD3 0.01 0.05 -0.01 -0.04 3.22 3.23 3iavA1 SER 72 H 0.49 0.04 -0.10 -0.55 8.46 8.34 3iavA1 SER 72 HA 0.05 0.16 0.69 -0.75 4.49 4.64 3iavA1 SER 72 HB2 0.03 -0.06 0.08 -0.04 3.95 3.96 3iavA1 SER 72 HB3 0.03 0.06 -0.00 -0.04 3.93 3.98 3iavA1 THR 73 H 0.00 0.14 0.19 -0.55 8.28 8.06 3iavA1 THR 73 HA 0.03 0.15 0.80 -0.75 4.39 4.61 3iavA1 THR 73 HB -0.02 -0.00 0.15 -0.04 4.32 4.40 3iavA1 THR 73 HG23 -0.01 0.05 -0.17 -0.04 1.22 1.05 3iavA1 ASN 74 H -0.02 0.02 0.04 -0.55 8.53 8.03 3iavA1 ASN 74 HA -0.22 0.12 0.62 -0.75 4.76 4.53 3iavA1 ASN 74 HB2 0.02 0.03 0.10 -0.04 2.88 2.99 3iavA1 ASN 74 HB3 -0.07 0.07 0.10 -0.04 2.79 2.85 3iavA1 ASN 74 HD21 -0.02 -0.01 0.05 -0.04 7.03 7.02 3iavA1 ASN 74 HD22 0.01 0.24 0.14 -0.04 7.74 8.09 3iavA1 PHE 75 H -0.56 0.19 0.21 -0.55 8.34 7.63 3iavA1 PHE 75 HA -0.02 0.07 0.37 -0.75 4.62 4.29 3iavA1 PHE 75 HB2 -0.06 0.04 -0.09 -0.04 3.15 3.00 3iavA1 PHE 75 HB3 -0.03 0.05 0.18 -0.04 3.06 3.21 3iavA1 PHE 75 HD2 -0.03 0.03 -0.01 -0.04 7.28 7.22 3iavA1 PHE 75 HE2 -0.02 0.04 0.02 -0.04 7.38 7.38 3iavA1 PHE 75 HZ -0.01 0.02 0.02 -0.04 7.32 7.31 3iavA1 GLY 76 H -0.00 0.16 -0.24 -0.55 8.43 7.81 3iavA1 GLY 76 HA2 0.03 0.03 0.21 -0.51 4.01 3.77 3iavA1 GLY 76 HA3 0.05 0.10 0.29 -0.51 4.01 3.93 3iavA1 LEU 77 H 0.02 0.44 -0.56 -0.55 8.37 7.72 3iavA1 LEU 77 HA -0.06 0.10 0.43 -0.75 4.35 4.06 3iavA1 LEU 77 HB2 -0.07 0.30 0.01 -0.04 1.64 1.83 3iavA1 LEU 77 HB3 -0.12 -0.02 -0.19 -0.04 1.64 1.28 3iavA1 LEU 77 HG -0.32 -0.02 0.01 -0.04 1.64 1.27 3iavA1 LEU 77 HD13 -0.51 -0.03 -0.06 -0.04 0.93 0.28 3iavA1 LEU 77 HD23 -0.92 0.02 0.10 -0.04 0.89 0.05 3iavA1 ASP 78 H 0.08 -0.02 -0.37 -0.55 8.40 7.54 3iavA1 ASP 78 HA 0.21 0.15 0.34 -0.75 4.63 4.58 3iavA1 ASP 78 HB2 0.01 0.02 0.09 -0.04 2.71 2.79 3iavA1 ASP 78 HB3 0.06 0.29 0.21 -0.04 2.70 3.23 3iavA1 ALA 79 H 0.09 0.34 -0.82 -0.55 8.40 7.47 3iavA1 ALA 79 HA 0.04 0.04 0.40 -0.75 4.34 4.07 3iavA1 ALA 79 HB3 0.06 -0.01 0.08 -0.04 1.41 1.49 3iavA1 ASN 80 H 0.18 0.39 -0.33 -0.55 8.53 8.23 3iavA1 ASN 80 HA 0.05 0.08 0.61 -0.75 4.76 4.75 3iavA1 ASN 80 HB2 0.07 0.07 -0.14 -0.04 2.88 2.83 3iavA1 ASN 80 HB3 0.20 -0.03 0.05 -0.04 2.79 2.96 3iavA1 ASN 80 HD21 -0.12 0.03 0.00 -0.04 7.03 6.90 3iavA1 ASN 80 HD22 -0.07 -0.06 0.01 -0.04 7.74 7.58 3iavA1 ARG 81 H -0.01 0.19 -0.02 -0.55 8.46 8.08 3iavA1 ARG 81 HA 0.23 0.14 0.92 -0.75 4.34 4.88 3iavA1 ARG 81 HB2 -0.15 0.00 0.17 -0.04 1.90 1.89 3iavA1 ARG 81 HB3 -0.18 -0.05 0.11 -0.04 1.80 1.64 3iavA1 ARG 81 HG2 -0.57 0.02 -0.15 -0.04 1.67 0.92 3iavA1 ARG 81 HG3 -0.12 0.03 -0.20 -0.04 1.67 1.33 3iavA1 ARG 81 HD2 -0.38 0.25 0.01 -0.04 3.22 3.06 3iavA1 ARG 81 HD3 -0.23 -0.02 -0.04 -0.04 3.22 2.89 3iavA1 PRO 82 HA -0.07 0.06 0.51 -0.51 4.44 4.44 3iavA1 PRO 82 HB2 -0.02 0.07 -0.00 -0.04 2.28 2.29 3iavA1 PRO 82 HB3 -0.10 0.10 0.11 -0.04 2.02 2.08 3iavA1 PRO 82 HG2 0.06 -0.10 0.05 -0.04 2.03 2.00 3iavA1 PRO 82 HG3 -0.41 -0.02 0.01 -0.04 2.03 1.57 3iavA1 PRO 82 HD2 0.39 0.11 0.15 -0.04 3.68 4.28 3iavA1 PRO 82 HD3 0.02 0.12 -0.16 -0.04 3.65 3.59 3iavA1 TYR 83 H 0.05 0.10 0.20 -0.55 8.29 8.09 3iavA1 TYR 83 HA 0.11 0.19 0.47 -0.75 4.56 4.58 3iavA1 TYR 83 HB2 0.12 -0.06 0.16 -0.04 3.06 3.24 3iavA1 TYR 83 HB3 0.20 0.21 0.13 -0.04 2.98 3.48 3iavA1 TYR 83 HD2 0.16 0.02 -0.01 -0.04 7.15 7.28 3iavA1 TYR 83 HE2 -0.02 -0.00 0.04 -0.04 6.85 6.83 3iavA1 GLY 84 H 0.22 0.50 0.22 -0.55 8.43 8.82 3iavA1 GLY 84 HA2 0.07 0.12 0.46 -0.51 4.01 4.14 3iavA1 GLY 84 HA3 0.09 0.09 0.75 -0.51 4.01 4.43 3iavA1 ASP 85 H 0.14 0.51 -0.41 -0.55 8.40 8.09 3iavA1 ASP 85 HA 0.21 0.08 0.24 -0.75 4.63 4.40 3iavA1 ASP 85 HB2 0.16 0.01 -0.32 -0.04 2.71 2.52 3iavA1 ASP 85 HB3 0.18 0.09 -0.12 -0.04 2.70 2.80 3iavA1 GLY 86 H 0.13 0.16 -0.34 -0.55 8.43 7.84 3iavA1 GLY 86 HA2 0.13 -0.06 0.32 -0.51 4.01 3.89 3iavA1 GLY 86 HA3 0.25 0.17 0.58 -0.51 4.01 4.50 3iavA1 VAL 87 H 0.13 0.52 -0.14 -0.55 8.24 8.19 3iavA1 VAL 87 HA 0.14 0.10 0.81 -0.75 4.13 4.43 3iavA1 VAL 87 HB -1.39 0.02 -0.15 -0.04 2.12 0.55 3iavA1 VAL 87 HG13 -0.60 0.04 -0.07 -0.04 0.97 0.29 3iavA1 VAL 87 HG23 -0.16 0.00 -0.28 -0.04 0.95 0.47 3iavA1 VAL 88 H 0.05 0.66 0.24 -0.55 8.24 8.65 3iavA1 VAL 88 HA 0.03 0.17 0.87 -0.75 4.13 4.45 3iavA1 VAL 88 HB 0.00 0.00 0.09 -0.04 2.12 2.17 3iavA1 VAL 88 HG13 0.08 0.01 -0.12 -0.04 0.97 0.90 3iavA1 VAL 88 HG23 0.02 -0.02 -0.11 -0.04 0.95 0.81 3iavA1 THR 89 H 0.05 0.28 0.21 -0.55 8.28 8.27 3iavA1 THR 89 HA 0.13 0.33 1.11 -0.75 4.39 5.20 3iavA1 THR 89 HB 0.04 0.08 0.11 -0.04 4.32 4.51 3iavA1 THR 89 HG23 -0.02 -0.04 -0.37 -0.04 1.22 0.75 3iavA1 GLY 90 H 0.14 0.62 0.41 -0.55 8.43 9.06 3iavA1 GLY 90 HA2 -0.12 -0.03 0.45 -0.51 4.01 3.80 3iavA1 GLY 90 HA3 -0.09 0.13 0.68 -0.51 4.01 4.23 3iavA1 TYR 91 H -0.46 0.49 0.39 -0.55 8.29 8.16 3iavA1 TYR 91 HA 0.08 0.26 1.14 -0.75 4.56 5.29 3iavA1 TYR 91 HB2 0.12 0.14 0.18 -0.04 3.06 3.45 3iavA1 TYR 91 HB3 -0.27 -0.06 -0.01 -0.04 2.98 2.59 3iavA1 TYR 91 HD2 -0.29 0.02 -0.14 -0.04 7.15 6.70 3iavA1 TYR 91 HE2 -0.10 -0.02 -0.04 -0.04 6.85 6.65 3iavA1 GLY 92 H 0.28 0.69 0.35 -0.55 8.43 9.21 3iavA1 GLY 92 HA2 0.18 0.27 0.32 -0.51 4.01 4.28 3iavA1 GLY 92 HA3 0.16 -0.08 0.24 -0.51 4.01 3.82 3iavA1 THR 93 H 0.08 0.12 0.12 -0.55 8.28 8.05 3iavA1 THR 93 HA 0.07 0.45 0.84 -0.75 4.39 5.00 3iavA1 THR 93 HB 0.04 -0.04 -0.34 -0.04 4.32 3.94 3iavA1 THR 93 HG23 0.08 0.02 -0.39 -0.04 1.22 0.89 3iavA1 VAL 94 H 0.02 0.90 0.15 -0.55 8.24 8.76 3iavA1 VAL 94 HA -0.01 0.08 0.87 -0.75 4.13 4.31 3iavA1 VAL 94 HB -0.02 0.12 0.06 -0.04 2.12 2.25 3iavA1 VAL 94 HG13 -0.04 0.03 -0.08 -0.04 0.97 0.83 3iavA1 VAL 94 HG23 -0.01 0.03 -0.28 -0.04 0.95 0.65 3iavA1 ASP 95 H -0.02 0.13 0.08 -0.55 8.40 8.05 3iavA1 ASP 95 HA -0.02 -0.02 0.32 -0.75 4.63 4.16 3iavA1 ASP 95 HB2 -0.04 0.27 -0.11 -0.04 2.71 2.80 3iavA1 ASP 95 HB3 -0.02 0.03 0.22 -0.04 2.70 2.88 3iavA1 GLY 96 H 0.01 -0.03 -0.29 -0.55 8.43 7.57 3iavA1 GLY 96 HA2 0.02 -0.06 0.21 -0.51 4.01 3.67 3iavA1 GLY 96 HA3 0.02 0.12 0.39 -0.51 4.01 4.03 3iavA1 ARG 97 H 0.00 0.36 -0.60 -0.55 8.46 7.67 3iavA1 ARG 97 HA 0.00 0.20 0.89 -0.75 4.34 4.68 3iavA1 ARG 97 HB2 -0.02 0.07 0.07 -0.04 1.90 1.99 3iavA1 ARG 97 HB3 -0.02 0.10 0.06 -0.04 1.80 1.90 3iavA1 ARG 97 HG2 -0.02 -0.03 -0.04 -0.04 1.67 1.54 3iavA1 ARG 97 HG3 -0.00 0.04 -0.14 -0.04 1.67 1.53 3iavA1 ARG 97 HD2 -0.03 -0.04 0.01 -0.04 3.22 3.13 3iavA1 ARG 97 HD3 -0.04 0.01 -0.01 -0.04 3.22 3.14 3iavA1 PRO 98 HA 0.08 0.16 0.63 -0.51 4.44 4.79 3iavA1 PRO 98 HB2 0.04 0.03 0.00 -0.04 2.28 2.30 3iavA1 PRO 98 HB3 0.03 -0.05 0.12 -0.04 2.02 2.08 3iavA1 PRO 98 HG2 0.00 0.11 0.18 -0.04 2.03 2.28 3iavA1 PRO 98 HG3 -0.01 0.05 0.11 -0.04 2.03 2.14 3iavA1 PRO 98 HD2 -0.00 0.13 0.28 -0.04 3.68 4.04 3iavA1 PRO 98 HD3 0.01 0.11 0.25 -0.04 3.65 3.97 3iavA1 VAL 99 H 0.13 0.51 0.35 -0.55 8.24 8.67 3iavA1 VAL 99 HA 0.07 0.29 0.73 -0.75 4.13 4.47 3iavA1 VAL 99 HB 0.06 -0.17 -0.22 -0.04 2.12 1.75 3iavA1 VAL 99 HG13 0.04 -0.01 -0.25 -0.04 0.97 0.70 3iavA1 VAL 99 HG23 0.01 0.04 -0.28 -0.04 0.95 0.68 3iavA1 ALA 100 H 0.11 0.79 0.31 -0.55 8.40 9.07 3iavA1 ALA 100 HA 0.21 0.11 1.04 -0.75 4.34 4.94 3iavA1 ALA 100 HB3 0.24 -0.00 0.09 -0.04 1.41 1.70 3iavA1 VAL 101 H 0.15 0.62 0.39 -0.55 8.24 8.85 3iavA1 VAL 101 HA 0.03 0.31 0.98 -0.75 4.13 4.70 3iavA1 VAL 101 HB -0.00 0.06 -0.28 -0.04 2.12 1.85 3iavA1 VAL 101 HG13 0.04 -0.03 -0.25 -0.04 0.97 0.69 3iavA1 VAL 101 HG23 -0.11 0.01 -0.13 -0.04 0.95 0.68 3iavA1 PHE 102 H -0.24 0.55 0.42 -0.55 8.34 8.52 3iavA1 PHE 102 HA -0.01 0.26 0.88 -0.75 4.62 4.98 3iavA1 PHE 102 HB2 -0.08 -0.06 0.04 -0.04 3.15 3.01 3iavA1 PHE 102 HB3 -0.02 0.04 -0.03 -0.04 3.06 3.02 3iavA1 PHE 102 HD2 0.02 0.02 -0.18 -0.04 7.28 7.10 3iavA1 PHE 102 HE2 0.08 0.04 -0.13 -0.04 7.38 7.32 3iavA1 PHE 102 HZ 0.09 0.03 -0.11 -0.04 7.32 7.29 3iavA1 SER 103 H 0.12 0.58 0.25 -0.55 8.46 8.86 3iavA1 SER 103 HA 0.00 0.20 0.98 -0.75 4.49 4.92 3iavA1 SER 103 HB2 -0.07 0.04 -0.13 -0.04 3.95 3.75 3iavA1 SER 103 HB3 -0.01 -0.12 0.13 -0.04 3.93 3.89 3iavA1 GLN 104 H 0.21 0.59 0.26 -0.55 8.47 8.98 3iavA1 GLN 104 HA 0.34 0.07 0.66 -0.75 4.36 4.68 3iavA1 GLN 104 HB2 0.23 -0.14 0.15 -0.04 2.15 2.35 3iavA1 GLN 104 HB3 0.31 0.13 0.05 -0.04 2.02 2.47 3iavA1 GLN 104 HG2 0.59 0.01 0.03 -0.04 2.40 2.99 3iavA1 GLN 104 HG3 0.45 0.23 0.18 -0.04 2.39 3.20 3iavA1 GLN 104 HE21 0.28 -0.03 -0.03 -0.04 6.97 7.16 3iavA1 GLN 104 HE22 0.38 0.03 -0.03 -0.04 7.69 8.03 3iavA1 ASP 105 H 0.27 0.87 0.40 -0.55 8.40 9.39 3iavA1 ASP 105 HA 0.13 0.06 0.91 -0.75 4.63 4.98 3iavA1 ASP 105 HB2 0.10 0.08 -0.07 -0.04 2.71 2.78 3iavA1 ASP 105 HB3 0.10 -0.02 0.16 -0.04 2.70 2.90 3iavA1 PHE 106 H 0.25 0.29 0.12 -0.55 8.34 8.46 3iavA1 PHE 106 HA 0.03 0.12 0.11 -0.75 4.62 4.12 3iavA1 PHE 106 HB2 0.03 0.16 0.05 -0.04 3.15 3.35 3iavA1 PHE 106 HB3 0.02 -0.03 -0.00 -0.04 3.06 3.01 3iavA1 PHE 106 HD2 0.02 0.04 -0.26 -0.04 7.28 7.03 3iavA1 PHE 106 HE2 0.00 -0.02 -0.07 -0.04 7.38 7.24 3iavA1 PHE 106 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 3iavA1 THR 107 H 0.12 0.06 -0.35 -0.55 8.28 7.56 3iavA1 THR 107 HA 0.01 0.13 0.41 -0.75 4.39 4.18 3iavA1 THR 107 HB 0.03 -0.07 0.00 -0.04 4.32 4.24 3iavA1 THR 107 HG23 0.11 0.04 -0.12 -0.04 1.22 1.21 3iavA1 VAL 108 H -0.05 0.54 -0.40 -0.55 8.24 7.78 3iavA1 VAL 108 HA -0.27 0.13 0.86 -0.75 4.13 4.10 3iavA1 VAL 108 HB -0.01 0.13 0.19 -0.04 2.12 2.39 3iavA1 VAL 108 HG13 -0.24 -0.00 -0.16 -0.04 0.97 0.53 3iavA1 VAL 108 HG23 -0.04 -0.01 -0.20 -0.04 0.95 0.67 3iavA1 PHE 109 H -0.39 0.21 0.13 -0.55 8.34 7.73 3iavA1 PHE 109 HA -0.11 0.05 0.33 -0.75 4.62 4.14 3iavA1 PHE 109 HB2 -0.12 0.20 -0.08 -0.04 3.15 3.11 3iavA1 PHE 109 HB3 -0.12 -0.06 0.21 -0.04 3.06 3.05 3iavA1 PHE 109 HD2 -0.07 0.02 -0.03 -0.04 7.28 7.16 3iavA1 PHE 109 HE2 -0.02 0.01 0.05 -0.04 7.38 7.38 3iavA1 PHE 109 HZ 0.03 0.37 0.14 -0.04 7.32 7.81 3iavA1 GLY 110 H -0.22 0.13 -0.42 -0.55 8.43 7.37 3iavA1 GLY 110 HA2 -0.90 0.20 0.34 -0.51 4.01 3.15 3iavA1 GLY 110 HA3 -0.38 -0.02 0.39 -0.51 4.01 3.49 3iavA1 GLY 111 H -0.16 0.59 -0.43 -0.55 8.43 7.88 3iavA1 GLY 111 HA2 -0.03 0.20 0.23 -0.51 4.01 3.90 3iavA1 GLY 111 HA3 0.01 0.06 0.44 -0.51 4.01 4.01 3iavA1 ALA 112 H -0.10 0.42 -0.44 -0.55 8.40 7.73 3iavA1 ALA 112 HA -0.10 0.13 0.37 -0.75 4.34 3.99 3iavA1 ALA 112 HB3 -0.09 -0.04 -0.17 -0.04 1.41 1.06 3iavA1 LEU 113 H -0.17 0.50 0.34 -0.55 8.37 8.50 3iavA1 LEU 113 HA -0.79 0.10 0.46 -0.75 4.35 3.37 3iavA1 LEU 113 HB2 -0.24 0.09 0.11 -0.04 1.64 1.55 3iavA1 LEU 113 HB3 -0.41 -0.14 0.16 -0.04 1.64 1.21 3iavA1 LEU 113 HG -1.24 -0.03 -0.06 -0.04 1.64 0.27 3iavA1 LEU 113 HD13 -0.40 -0.00 -0.25 -0.04 0.93 0.23 3iavA1 LEU 113 HD23 0.03 0.02 -0.08 -0.04 0.89 0.81 3iavA1 GLY 114 H -0.25 0.19 0.18 -0.55 8.43 8.00 3iavA1 GLY 114 HA2 -0.15 0.17 0.89 -0.51 4.01 4.41 3iavA1 GLY 114 HA3 -0.11 0.02 0.36 -0.51 4.01 3.78 3iavA1 GLU 115 H -0.05 0.13 0.13 -0.55 8.60 8.27 3iavA1 GLU 115 HA -0.05 0.21 0.41 -0.75 4.29 4.10 3iavA1 GLU 115 HB2 -0.02 0.01 0.10 -0.04 2.09 2.13 3iavA1 GLU 115 HB3 0.01 -0.11 0.16 -0.04 1.99 2.01 3iavA1 GLU 115 HG2 -0.00 0.03 -0.20 -0.04 2.34 2.13 3iavA1 GLU 115 HG3 -0.02 0.08 0.03 -0.04 2.34 2.39 3iavA1 VAL 116 H 0.05 0.06 0.03 -0.55 8.24 7.84 3iavA1 VAL 116 HA 0.03 0.16 0.50 -0.75 4.13 4.06 3iavA1 VAL 116 HB 0.11 -0.03 -0.04 -0.04 2.12 2.11 3iavA1 VAL 116 HG13 0.06 0.04 -0.19 -0.04 0.97 0.84 3iavA1 VAL 116 HG23 0.06 0.05 0.01 -0.04 0.95 1.04 3iavA1 TYR 117 H 0.15 -0.05 -0.31 -0.55 8.29 7.52 3iavA1 TYR 117 HA -0.01 0.18 0.40 -0.75 4.56 4.38 3iavA1 TYR 117 HB2 0.02 0.42 0.13 -0.04 3.06 3.59 3iavA1 TYR 117 HB3 -0.03 -0.31 0.10 -0.04 2.98 2.70 3iavA1 TYR 117 HD2 -0.04 0.08 -0.61 -0.04 7.15 6.53 3iavA1 TYR 117 HE2 -0.02 0.19 -0.15 -0.04 6.85 6.83 3iavA1 GLY 118 H 0.06 0.27 -0.37 -0.55 8.43 7.85 3iavA1 GLY 118 HA2 -0.05 0.12 0.74 -0.51 4.01 4.32 3iavA1 GLY 118 HA3 -0.07 0.06 0.28 -0.51 4.01 3.77 3iavA1 GLN 119 H -0.02 0.35 -0.09 -0.55 8.47 8.16 3iavA1 GLN 119 HA -0.04 0.06 0.41 -0.75 4.36 4.03 3iavA1 GLN 119 HB2 -0.01 0.05 0.21 -0.04 2.15 2.37 3iavA1 GLN 119 HB3 -0.01 -0.01 0.03 -0.04 2.02 1.99 3iavA1 GLN 119 HG2 -0.02 0.01 0.04 -0.04 2.40 2.39 3iavA1 GLN 119 HG3 -0.02 0.16 0.12 -0.04 2.39 2.61 3iavA1 GLN 119 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 3iavA1 GLN 119 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 3iavA1 LYS 120 H -0.08 0.38 -0.27 -0.55 8.42 7.90 3iavA1 LYS 120 HA -0.05 0.04 0.42 -0.75 4.32 3.98 3iavA1 LYS 120 HB2 -0.20 0.04 0.01 -0.04 1.87 1.68 3iavA1 LYS 120 HB3 -0.11 0.02 -0.08 -0.04 1.79 1.58 3iavA1 LYS 120 HG2 -0.03 -0.07 -0.01 -0.04 1.46 1.30 3iavA1 LYS 120 HG3 -0.03 0.13 0.01 -0.04 1.46 1.53 3iavA1 LYS 120 HD2 0.01 -0.11 -0.03 -0.04 1.69 1.52 3iavA1 LYS 120 HD3 -0.05 0.03 -0.04 -0.04 1.68 1.57 3iavA1 LYS 120 HE2 -0.09 -0.09 -0.07 -0.04 2.99 2.70 3iavA1 LYS 120 HE3 -0.05 -0.04 0.02 -0.04 2.99 2.88 3iavA1 ILE 121 H -0.22 0.22 -0.40 -0.55 8.25 7.30 3iavA1 ILE 121 HA -0.23 0.05 0.36 -0.75 4.18 3.61 3iavA1 ILE 121 HB -0.30 0.12 0.10 -0.04 1.89 1.77 3iavA1 ILE 121 HG12 -0.85 -0.04 -0.02 -0.04 1.49 0.54 3iavA1 ILE 121 HG13 -0.55 0.09 0.04 -0.04 1.21 0.75 3iavA1 ILE 121 HG23 -0.58 0.00 -0.13 -0.04 0.93 0.17 3iavA1 ILE 121 HD13 -0.51 -0.02 -0.01 -0.04 0.88 0.30 3iavA1 VAL 122 H -0.10 0.45 -0.25 -0.55 8.24 7.79 3iavA1 VAL 122 HA -0.03 0.06 0.37 -0.75 4.13 3.78 3iavA1 VAL 122 HB -0.04 0.04 0.11 -0.04 2.12 2.20 3iavA1 VAL 122 HG13 -0.00 -0.00 -0.15 -0.04 0.97 0.77 3iavA1 VAL 122 HG23 -0.06 0.04 -0.11 -0.04 0.95 0.78 3iavA1 LYS 123 H -0.02 0.49 -0.25 -0.55 8.42 8.08 3iavA1 LYS 123 HA 0.04 0.01 0.38 -0.75 4.32 4.00 3iavA1 LYS 123 HB2 0.00 -0.01 0.10 -0.04 1.87 1.92 3iavA1 LYS 123 HB3 -0.01 0.13 0.14 -0.04 1.79 2.01 3iavA1 LYS 123 HG2 0.01 0.03 -0.25 -0.04 1.46 1.21 3iavA1 LYS 123 HG3 0.04 -0.01 0.01 -0.04 1.46 1.46 3iavA1 LYS 123 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.55 3iavA1 LYS 123 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.55 3iavA1 LYS 123 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 3iavA1 LYS 123 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 3iavA1 VAL 124 H 0.01 0.44 -0.25 -0.55 8.24 7.89 3iavA1 VAL 124 HA 0.10 0.01 0.38 -0.75 4.13 3.87 3iavA1 VAL 124 HB 0.10 0.13 0.08 -0.04 2.12 2.38 3iavA1 VAL 124 HG13 0.18 0.02 -0.13 -0.04 0.97 0.99 3iavA1 VAL 124 HG23 0.05 0.07 0.06 -0.04 0.95 1.09 3iavA1 MET 125 H 0.06 0.48 -0.16 -0.55 8.47 8.31 3iavA1 MET 125 HA 0.13 0.09 0.42 -0.75 4.52 4.41 3iavA1 MET 125 HB2 0.05 0.03 0.10 -0.04 2.15 2.29 3iavA1 MET 125 HB3 0.08 0.03 -0.02 -0.04 2.03 2.08 3iavA1 MET 125 HG2 0.14 -0.00 -0.07 -0.04 2.63 2.66 3iavA1 MET 125 HG3 0.04 0.28 0.03 -0.04 2.56 2.87 3iavA1 MET 125 HE3 0.11 0.02 -0.17 -0.04 2.10 2.02 3iavA1 ASP 126 H 0.08 0.59 -0.14 -0.55 8.40 8.38 3iavA1 ASP 126 HA 0.06 0.06 0.44 -0.75 4.63 4.43 3iavA1 ASP 126 HB2 0.08 0.07 0.14 -0.04 2.71 2.96 3iavA1 ASP 126 HB3 0.06 -0.05 -0.01 -0.04 2.70 2.67 3iavA1 PHE 127 H 0.23 0.44 -0.28 -0.55 8.34 8.18 3iavA1 PHE 127 HA 0.01 -0.01 0.42 -0.75 4.62 4.29 3iavA1 PHE 127 HB2 0.03 0.00 0.12 -0.04 3.15 3.26 3iavA1 PHE 127 HB3 0.05 0.17 0.17 -0.04 3.06 3.42 3iavA1 PHE 127 HD2 0.01 0.02 -0.10 -0.04 7.28 7.17 3iavA1 PHE 127 HE2 -0.13 0.00 -0.06 -0.04 7.38 7.15 3iavA1 PHE 127 HZ -0.55 -0.00 -0.04 -0.04 7.32 6.69 3iavA1 ALA 128 H 0.21 0.49 -0.13 -0.55 8.40 8.42 3iavA1 ALA 128 HA -0.00 0.00 0.40 -0.75 4.34 3.98 3iavA1 ALA 128 HB3 0.13 0.11 0.03 -0.04 1.41 1.63 3iavA1 LEU 129 H 0.05 0.42 -0.24 -0.55 8.37 8.05 3iavA1 LEU 129 HA 0.03 0.11 0.50 -0.75 4.35 4.24 3iavA1 LEU 129 HB2 0.06 0.15 0.15 -0.04 1.64 1.95 3iavA1 LEU 129 HB3 0.03 -0.02 0.07 -0.04 1.64 1.69 3iavA1 LEU 129 HG 0.04 -0.01 -0.04 -0.04 1.64 1.59 3iavA1 LEU 129 HD13 0.07 0.03 -0.01 -0.04 0.93 0.98 3iavA1 LEU 129 HD23 0.09 -0.03 -0.06 -0.04 0.89 0.85 3iavA1 LYS 130 H -0.05 0.51 -0.17 -0.55 8.42 8.16 3iavA1 LYS 130 HA -0.05 -0.00 0.42 -0.75 4.32 3.93 3iavA1 LYS 130 HB2 -0.04 -0.04 0.13 -0.04 1.87 1.87 3iavA1 LYS 130 HB3 -0.18 0.09 0.22 -0.04 1.79 1.89 3iavA1 LYS 130 HG2 -0.15 0.05 -0.27 -0.04 1.46 1.05 3iavA1 LYS 130 HG3 -0.06 -0.06 0.02 -0.04 1.46 1.32 3iavA1 LYS 130 HD2 -0.12 0.01 -0.02 -0.04 1.69 1.51 3iavA1 LYS 130 HD3 -0.05 -0.07 -0.03 -0.04 1.68 1.48 3iavA1 LYS 130 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 3iavA1 LYS 130 HE3 0.01 0.10 -0.07 -0.04 2.99 2.99 3iavA1 THR 131 H -0.27 0.46 -0.16 -0.55 8.28 7.77 3iavA1 THR 131 HA -0.17 0.10 0.75 -0.75 4.39 4.31 3iavA1 THR 131 HB -0.24 -0.04 0.06 -0.04 4.32 4.06 3iavA1 THR 131 HG23 -0.63 -0.03 -0.03 -0.04 1.22 0.49 3iavA1 GLY 132 H -0.08 0.19 -0.39 -0.55 8.43 7.60 3iavA1 GLY 132 HA2 -0.01 0.04 0.35 -0.51 4.01 3.89 3iavA1 GLY 132 HA3 -0.02 -0.04 0.42 -0.51 4.01 3.85 3iavA1 CYS 133 H -0.01 0.35 0.21 -0.55 8.50 8.50 3iavA1 CYS 133 HA -0.00 0.33 0.99 -0.75 4.58 5.14 3iavA1 CYS 133 HB2 0.03 0.26 0.02 -0.04 2.97 3.23 3iavA1 CYS 133 HB3 -0.01 -0.05 -0.20 -0.04 2.97 2.67 3iavA1 PRO 134 HA 0.02 0.25 0.58 -0.51 4.44 4.78 3iavA1 PRO 134 HB2 -0.00 -0.15 0.02 -0.04 2.28 2.10 3iavA1 PRO 134 HB3 -0.03 0.00 0.07 -0.04 2.02 2.02 3iavA1 PRO 134 HG2 -0.05 0.02 0.10 -0.04 2.03 2.06 3iavA1 PRO 134 HG3 -0.07 0.20 0.15 -0.04 2.03 2.27 3iavA1 PRO 134 HD2 0.01 0.28 0.39 -0.04 3.68 4.31 3iavA1 PRO 134 HD3 -0.01 0.19 0.41 -0.04 3.65 4.20 3iavA1 VAL 135 H 0.05 0.61 0.34 -0.55 8.24 8.69 3iavA1 VAL 135 HA 0.10 0.22 0.99 -0.75 4.13 4.67 3iavA1 VAL 135 HB 0.12 -0.00 0.15 -0.04 2.12 2.35 3iavA1 VAL 135 HG13 0.21 -0.05 -0.29 -0.04 0.97 0.80 3iavA1 VAL 135 HG23 0.13 0.02 -0.12 -0.04 0.95 0.95 3iavA1 VAL 136 H 0.02 0.67 0.32 -0.55 8.24 8.70 3iavA1 VAL 136 HA -0.03 0.24 1.02 -0.75 4.13 4.61 3iavA1 VAL 136 HB -0.05 -0.04 0.11 -0.04 2.12 2.10 3iavA1 VAL 136 HG13 -0.07 -0.03 -0.19 -0.04 0.97 0.64 3iavA1 VAL 136 HG23 -0.01 0.02 -0.16 -0.04 0.95 0.75 3iavA1 GLY 137 H -0.14 0.78 0.38 -0.55 8.43 8.91 3iavA1 GLY 137 HA2 -1.48 0.12 1.06 -0.51 4.01 3.20 3iavA1 GLY 137 HA3 -0.79 -0.01 0.32 -0.51 4.01 3.02 3iavA1 ILE 138 H -0.65 0.58 0.32 -0.55 8.25 7.95 3iavA1 ILE 138 HA -0.09 0.27 0.95 -0.75 4.18 4.56 3iavA1 ILE 138 HB -0.10 -0.10 0.34 -0.04 1.89 1.99 3iavA1 ILE 138 HG12 -0.11 0.03 -0.18 -0.04 1.49 1.20 3iavA1 ILE 138 HG13 -0.20 0.10 -0.17 -0.04 1.21 0.90 3iavA1 ILE 138 HG23 -0.03 -0.02 -0.08 -0.04 0.93 0.76 3iavA1 ILE 138 HD13 -0.09 -0.01 -0.17 -0.04 0.88 0.56 3iavA1 ASN 139 H 0.01 0.87 0.40 -0.55 8.53 9.26 3iavA1 ASN 139 HA 0.18 0.05 0.92 -0.75 4.76 5.16 3iavA1 ASN 139 HB2 0.07 -0.01 0.09 -0.04 2.88 2.99 3iavA1 ASN 139 HB3 0.13 0.00 -0.02 -0.04 2.79 2.86 3iavA1 ASN 139 HD21 0.39 0.03 -0.13 -0.04 7.03 7.28 3iavA1 ASN 139 HD22 0.27 -0.05 -0.06 -0.04 7.74 7.86 3iavA1 ASP 140 H 0.17 0.15 -0.03 -0.55 8.40 8.14 3iavA1 ASP 140 HA 0.07 0.04 0.46 -0.75 4.63 4.45 3iavA1 ASP 140 HB2 0.06 0.08 -0.39 -0.04 2.71 2.41 3iavA1 ASP 140 HB3 0.14 0.04 0.04 -0.04 2.70 2.88 3iavA1 SER 141 H 0.13 0.76 0.16 -0.55 8.46 8.97 3iavA1 SER 141 HA 0.20 0.17 0.85 -0.75 4.49 4.96 3iavA1 SER 141 HB2 0.09 0.17 -0.03 -0.04 3.95 4.14 3iavA1 SER 141 HB3 0.12 -0.05 0.04 -0.04 3.93 3.99 3iavA1 GLY 142 H 0.07 0.61 0.16 -0.55 8.43 8.72 3iavA1 GLY 142 HA2 0.16 0.02 0.42 -0.51 4.01 4.10 3iavA1 GLY 142 HA3 0.08 0.04 0.33 -0.51 4.01 3.95 3iavA1 GLY 143 H 0.04 0.17 -0.35 -0.55 8.43 7.74 3iavA1 GLY 143 HA2 0.06 0.09 0.23 -0.51 4.01 3.89 3iavA1 GLY 143 HA3 0.04 0.15 0.77 -0.51 4.01 4.46 3iavA1 ALA 144 H 0.09 0.13 0.12 -0.55 8.40 8.19 3iavA1 ALA 144 HA 0.04 0.16 0.63 -0.75 4.34 4.41 3iavA1 ALA 144 HB3 0.17 0.01 -0.01 -0.04 1.41 1.54 3iavA1 ARG 145 H -0.12 0.64 0.09 -0.55 8.46 8.52 3iavA1 ARG 145 HA -0.12 0.11 0.48 -0.75 4.34 4.06 3iavA1 ARG 145 HB2 -0.19 0.18 -0.44 -0.04 1.90 1.41 3iavA1 ARG 145 HB3 -0.17 -0.14 0.10 -0.04 1.80 1.56 3iavA1 ARG 145 HG2 -0.28 -0.18 -0.07 -0.04 1.67 1.10 3iavA1 ARG 145 HG3 -0.26 0.12 -0.00 -0.04 1.67 1.48 3iavA1 ARG 145 HD2 -0.32 -0.17 -0.00 -0.04 3.22 2.69 3iavA1 ARG 145 HD3 -0.72 0.03 -0.00 -0.04 3.22 2.49 3iavA1 ILE 146 H -0.08 0.34 0.17 -0.55 8.25 8.14 3iavA1 ILE 146 HA -0.04 0.04 0.24 -0.75 4.18 3.66 3iavA1 ILE 146 HB -0.12 -0.01 0.07 -0.04 1.89 1.79 3iavA1 ILE 146 HG12 -0.06 0.02 0.04 -0.04 1.49 1.45 3iavA1 ILE 146 HG13 -0.03 0.01 0.05 -0.04 1.21 1.19 3iavA1 ILE 146 HG23 -0.12 0.01 -0.06 -0.04 0.93 0.72 3iavA1 ILE 146 HD13 -0.05 0.00 0.12 -0.04 0.88 0.91 3iavA1 GLN 147 H -0.11 0.12 -0.21 -0.55 8.47 7.72 3iavA1 GLN 147 HA 0.12 0.07 0.32 -0.75 4.36 4.11 3iavA1 GLN 147 HB2 -0.16 -0.04 0.01 -0.04 2.15 1.92 3iavA1 GLN 147 HB3 0.03 0.07 -0.04 -0.04 2.02 2.04 3iavA1 GLN 147 HG2 -0.04 0.15 0.01 -0.04 2.40 2.48 3iavA1 GLN 147 HG3 -0.01 -0.01 0.01 -0.04 2.39 2.34 3iavA1 GLN 147 HE21 -0.10 -0.00 0.02 -0.04 6.97 6.84 3iavA1 GLN 147 HE22 -0.08 0.09 0.02 -0.04 7.69 7.68 3iavA1 GLU 148 H -0.08 0.45 -0.30 -0.55 8.60 8.13 3iavA1 GLU 148 HA -0.02 0.08 0.60 -0.75 4.29 4.19 3iavA1 GLU 148 HB2 -0.08 0.19 0.13 -0.04 2.09 2.29 3iavA1 GLU 148 HB3 -0.05 -0.12 0.14 -0.04 1.99 1.92 3iavA1 GLU 148 HG2 -0.10 -0.01 -0.01 -0.04 2.34 2.18 3iavA1 GLU 148 HG3 -0.18 0.06 0.02 -0.04 2.34 2.19 3iavA1 GLY 149 H 0.01 0.55 -0.32 -0.55 8.43 8.12 3iavA1 GLY 149 HA2 0.03 0.12 0.33 -0.51 4.01 3.98 3iavA1 GLY 149 HA3 0.04 0.02 0.40 -0.51 4.01 3.96 3iavA1 VAL 150 H 0.02 0.21 0.21 -0.55 8.24 8.13 3iavA1 VAL 150 HA 0.03 0.03 0.37 -0.75 4.13 3.81 3iavA1 VAL 150 HB 0.02 0.03 0.09 -0.04 2.12 2.22 3iavA1 VAL 150 HG13 0.03 0.02 0.09 -0.04 0.97 1.06 3iavA1 VAL 150 HG23 0.01 0.02 0.02 -0.04 0.95 0.97 3iavA1 ALA 151 H 0.00 0.38 -0.28 -0.55 8.40 7.95 3iavA1 ALA 151 HA -0.01 0.08 0.43 -0.75 4.34 4.08 3iavA1 ALA 151 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 3iavA1 SER 152 H -0.02 0.58 -0.36 -0.55 8.46 8.12 3iavA1 SER 152 HA -0.13 0.02 0.31 -0.75 4.49 3.93 3iavA1 SER 152 HB2 -0.01 0.12 0.00 -0.04 3.95 4.02 3iavA1 SER 152 HB3 -0.10 -0.01 0.02 -0.04 3.93 3.80 3iavA1 LEU 153 H 0.03 0.21 -0.20 -0.55 8.37 7.87 3iavA1 LEU 153 HA 0.28 0.04 0.42 -0.75 4.35 4.33 3iavA1 LEU 153 HB2 0.06 0.12 0.10 -0.04 1.64 1.88 3iavA1 LEU 153 HB3 0.11 0.03 0.02 -0.04 1.64 1.76 3iavA1 LEU 153 HG 0.07 -0.00 -0.00 -0.04 1.64 1.66 3iavA1 LEU 153 HD13 0.06 0.01 -0.01 -0.04 0.93 0.95 3iavA1 LEU 153 HD23 0.14 -0.01 -0.06 -0.04 0.89 0.93 3iavA1 GLY 154 H 0.01 0.53 -0.13 -0.55 8.43 8.29 3iavA1 GLY 154 HA2 0.01 0.05 0.39 -0.51 4.01 3.95 3iavA1 GLY 154 HA3 -0.01 0.07 0.28 -0.51 4.01 3.84 3iavA1 ALA 155 H -0.08 0.33 -0.43 -0.55 8.40 7.68 3iavA1 ALA 155 HA -0.10 0.04 0.38 -0.75 4.34 3.92 3iavA1 ALA 155 HB3 -0.18 0.02 0.04 -0.04 1.41 1.25 3iavA1 TYR 156 H -0.14 0.36 -0.21 -0.55 8.29 7.75 3iavA1 TYR 156 HA -0.41 0.03 0.37 -0.75 4.56 3.80 3iavA1 TYR 156 HB2 -0.18 0.16 0.18 -0.04 3.06 3.18 3iavA1 TYR 156 HB3 -0.65 -0.00 -0.10 -0.04 2.98 2.18 3iavA1 TYR 156 HD2 -0.12 0.01 -0.04 -0.04 7.15 6.96 3iavA1 TYR 156 HE2 -0.00 -0.03 -0.05 -0.04 6.85 6.72 3iavA1 GLY 157 H -0.07 0.49 -0.20 -0.55 8.43 8.09 3iavA1 GLY 157 HA2 -0.00 0.03 0.37 -0.51 4.01 3.89 3iavA1 GLY 157 HA3 0.01 0.06 0.27 -0.51 4.01 3.84 3iavA1 GLU 158 H -0.09 0.46 -0.21 -0.55 8.60 8.21 3iavA1 GLU 158 HA -0.04 0.04 0.39 -0.75 4.29 3.93 3iavA1 GLU 158 HB2 -0.08 0.11 0.11 -0.04 2.09 2.19 3iavA1 GLU 158 HB3 -0.04 -0.02 0.00 -0.04 1.99 1.89 3iavA1 GLU 158 HG2 -0.03 0.11 0.06 -0.04 2.34 2.44 3iavA1 GLU 158 HG3 -0.03 -0.08 -0.02 -0.04 2.34 2.17 3iavA1 ILE 159 H -0.18 0.36 -0.33 -0.55 8.25 7.55 3iavA1 ILE 159 HA -0.04 0.05 0.44 -0.75 4.18 3.88 3iavA1 ILE 159 HB -0.21 0.11 0.16 -0.04 1.89 1.90 3iavA1 ILE 159 HG12 -0.13 -0.03 -0.06 -0.04 1.49 1.24 3iavA1 ILE 159 HG13 -0.14 0.14 0.05 -0.04 1.21 1.21 3iavA1 ILE 159 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.77 3iavA1 ILE 159 HD13 -0.16 -0.04 -0.02 -0.04 0.88 0.62 3iavA1 PHE 160 H -0.29 0.57 -0.00 -0.55 8.34 8.06 3iavA1 PHE 160 HA 0.04 0.04 0.31 -0.75 4.62 4.25 3iavA1 PHE 160 HB2 0.02 0.07 0.09 -0.04 3.15 3.29 3iavA1 PHE 160 HB3 0.01 0.01 -0.03 -0.04 3.06 3.00 3iavA1 PHE 160 HD2 0.07 -0.01 -0.10 -0.04 7.28 7.19 3iavA1 PHE 160 HE2 0.07 -0.08 -0.11 -0.04 7.38 7.22 3iavA1 PHE 160 HZ -0.14 -0.05 -0.26 -0.04 7.32 6.83 3iavA1 ARG 161 H 0.05 0.48 -0.32 -0.55 8.46 8.11 3iavA1 ARG 161 HA -0.09 0.04 0.42 -0.75 4.34 3.96 3iavA1 ARG 161 HB2 -0.04 0.00 0.08 -0.04 1.90 1.90 3iavA1 ARG 161 HB3 -0.11 0.09 0.08 -0.04 1.80 1.83 3iavA1 ARG 161 HG2 -0.67 0.03 -0.13 -0.04 1.67 0.85 3iavA1 ARG 161 HG3 -0.29 -0.01 0.04 -0.04 1.67 1.37 3iavA1 ARG 161 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 3iavA1 ARG 161 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.08 3iavA1 ARG 162 H -0.03 0.36 -0.19 -0.55 8.46 8.04 3iavA1 ARG 162 HA -0.04 0.04 0.46 -0.75 4.34 4.04 3iavA1 ARG 162 HB2 0.01 0.09 0.19 -0.04 1.90 2.14 3iavA1 ARG 162 HB3 0.05 0.01 -0.08 -0.04 1.80 1.74 3iavA1 ARG 162 HG2 0.03 -0.05 -0.04 -0.04 1.67 1.58 3iavA1 ARG 162 HG3 0.04 0.02 -0.01 -0.04 1.67 1.68 3iavA1 ARG 162 HD2 -0.04 -0.06 -0.02 -0.04 3.22 3.06 3iavA1 ARG 162 HD3 -0.02 0.17 0.06 -0.04 3.22 3.39 3iavA1 ASN 163 H 0.08 0.52 -0.14 -0.55 8.53 8.44 3iavA1 ASN 163 HA 0.11 0.03 0.31 -0.75 4.76 4.45 3iavA1 ASN 163 HB2 0.15 0.09 0.13 -0.04 2.88 3.22 3iavA1 ASN 163 HB3 0.11 0.04 -0.09 -0.04 2.79 2.81 3iavA1 ASN 163 HD21 0.18 -0.10 -0.11 -0.04 7.03 6.95 3iavA1 ASN 163 HD22 0.14 0.06 -0.06 -0.04 7.74 7.84 3iavA1 THR 164 H 0.05 0.37 -0.29 -0.55 8.28 7.86 3iavA1 THR 164 HA 0.06 0.11 0.48 -0.75 4.39 4.28 3iavA1 THR 164 HB 0.03 0.05 0.15 -0.04 4.32 4.51 3iavA1 THR 164 HG23 0.07 -0.01 -0.08 -0.04 1.22 1.16 3iavA1 HIS 165 H 0.08 0.47 -0.02 -0.55 8.41 8.40 3iavA1 HIS 165 HA 0.02 0.06 0.47 -0.75 4.63 4.43 3iavA1 HIS 165 HB2 0.04 0.00 0.16 -0.04 3.26 3.42 3iavA1 HIS 165 HB3 0.03 -0.02 0.03 -0.04 3.20 3.20 3iavA1 HIS 165 HD2 0.02 -0.02 -0.09 -0.04 6.97 6.84 3iavA1 HIS 165 HE1 0.03 -0.09 -0.02 -0.04 7.75 7.62 3iavA1 ALA 166 H 0.13 0.53 -0.26 -0.55 8.40 8.25 3iavA1 ALA 166 HA 0.10 0.07 0.53 -0.75 4.34 4.29 3iavA1 ALA 166 HB3 0.11 -0.02 0.07 -0.04 1.41 1.52 3iavA1 SER 167 H 0.09 0.24 -0.60 -0.55 8.46 7.65 3iavA1 SER 167 HA 0.10 -0.03 0.47 -0.75 4.49 4.28 3iavA1 SER 167 HB2 0.05 0.06 0.18 -0.04 3.95 4.21 3iavA1 SER 167 HB3 0.04 0.10 0.19 -0.04 3.93 4.21 3iavA1 GLY 168 H 0.15 0.13 0.21 -0.55 8.43 8.37 3iavA1 GLY 168 HA2 -0.54 0.01 0.26 -0.51 4.01 3.23 3iavA1 GLY 168 HA3 -0.19 0.08 0.54 -0.51 4.01 3.93 3iavA1 VAL 169 H 0.12 0.43 -0.23 -0.55 8.24 8.01 3iavA1 VAL 169 HA 0.03 0.13 0.84 -0.75 4.13 4.37 3iavA1 VAL 169 HB 0.09 0.00 0.13 -0.04 2.12 2.31 3iavA1 VAL 169 HG13 0.05 -0.03 -0.05 -0.04 0.97 0.90 3iavA1 VAL 169 HG23 0.02 0.04 -0.16 -0.04 0.95 0.81 3iavA1 ILE 170 H 0.21 0.41 0.24 -0.55 8.25 8.56 3iavA1 ILE 170 HA 0.19 0.24 0.80 -0.75 4.18 4.66 3iavA1 ILE 170 HB 0.07 0.19 -0.11 -0.04 1.89 2.00 3iavA1 ILE 170 HG12 0.11 -0.09 0.06 -0.04 1.49 1.52 3iavA1 ILE 170 HG13 0.12 -0.04 -0.01 -0.04 1.21 1.23 3iavA1 ILE 170 HG23 0.06 0.01 -0.13 -0.04 0.93 0.83 3iavA1 ILE 170 HD13 0.08 -0.03 -0.15 -0.04 0.88 0.75 3iavA1 PRO 171 HA -0.23 -0.01 0.48 -0.51 4.44 4.17 3iavA1 PRO 171 HB2 -0.16 -0.08 0.03 -0.04 2.28 2.03 3iavA1 PRO 171 HB3 -0.30 -0.01 -0.00 -0.04 2.02 1.67 3iavA1 PRO 171 HG2 -0.35 0.39 -0.03 -0.04 2.03 2.00 3iavA1 PRO 171 HG3 -1.29 0.03 -0.11 -0.04 2.03 0.62 3iavA1 PRO 171 HD2 -0.10 0.18 0.01 -0.04 3.68 3.73 3iavA1 PRO 171 HD3 -0.09 0.12 -0.19 -0.04 3.65 3.46 3iavA1 GLN 172 H 0.07 0.15 0.25 -0.55 8.47 8.39 3iavA1 GLN 172 HA 0.08 0.25 1.06 -0.75 4.36 5.00 3iavA1 GLN 172 HB2 0.10 -0.19 0.26 -0.04 2.15 2.29 3iavA1 GLN 172 HB3 0.12 -0.05 0.04 -0.04 2.02 2.09 3iavA1 GLN 172 HG2 0.11 0.02 -0.13 -0.04 2.40 2.36 3iavA1 GLN 172 HG3 0.13 0.27 -0.14 -0.04 2.39 2.61 3iavA1 GLN 172 HE21 0.11 0.35 -0.04 -0.04 6.97 7.34 3iavA1 GLN 172 HE22 0.13 0.00 -0.13 -0.04 7.69 7.65 3iavA1 ILE 173 H 0.06 0.70 0.37 -0.55 8.25 8.83 3iavA1 ILE 173 HA 0.15 0.23 1.14 -0.75 4.18 4.94 3iavA1 ILE 173 HB 0.04 -0.05 0.10 -0.04 1.89 1.94 3iavA1 ILE 173 HG12 0.19 0.04 -0.16 -0.04 1.49 1.51 3iavA1 ILE 173 HG13 0.06 -0.01 -0.34 -0.04 1.21 0.88 3iavA1 ILE 173 HG23 0.12 -0.02 -0.16 -0.04 0.93 0.82 3iavA1 ILE 173 HD13 -0.00 0.01 -0.11 -0.04 0.88 0.73 3iavA1 SER 174 H 0.13 0.86 0.41 -0.55 8.46 9.31 3iavA1 SER 174 HA 0.02 0.17 1.11 -0.75 4.49 5.04 3iavA1 SER 174 HB2 0.11 0.05 0.21 -0.04 3.95 4.28 3iavA1 SER 174 HB3 0.08 -0.10 -0.04 -0.04 3.93 3.83 3iavA1 LEU 175 H -0.03 1.02 0.43 -0.55 8.37 9.24 3iavA1 LEU 175 HA 0.05 0.19 0.95 -0.75 4.35 4.78 3iavA1 LEU 175 HB2 0.01 0.04 -0.04 -0.04 1.64 1.61 3iavA1 LEU 175 HB3 -0.04 0.02 0.20 -0.04 1.64 1.78 3iavA1 LEU 175 HG -0.01 -0.10 -0.26 -0.04 1.64 1.23 3iavA1 LEU 175 HD13 0.03 0.04 -0.15 -0.04 0.93 0.81 3iavA1 LEU 175 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.70 3iavA1 VAL 176 H 0.03 0.82 0.29 -0.55 8.24 8.83 3iavA1 VAL 176 HA 0.02 0.11 0.97 -0.75 4.13 4.47 3iavA1 VAL 176 HB 0.01 -0.05 0.10 -0.04 2.12 2.13 3iavA1 VAL 176 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 3iavA1 VAL 176 HG23 0.03 0.01 -0.20 -0.04 0.95 0.75 3iavA1 VAL 177 H 0.01 0.62 0.23 -0.55 8.24 8.55 3iavA1 VAL 177 HA -0.02 0.09 0.85 -0.75 4.13 4.28 3iavA1 VAL 177 HB -0.02 -0.04 0.17 -0.04 2.12 2.19 3iavA1 VAL 177 HG13 -0.01 -0.02 -0.27 -0.04 0.97 0.63 3iavA1 VAL 177 HG23 -0.00 0.01 -0.11 -0.04 0.95 0.80 3iavA1 GLY 178 H -0.00 0.22 0.10 -0.55 8.43 8.21 3iavA1 GLY 178 HA2 -0.06 0.26 0.53 -0.51 4.01 4.23 3iavA1 GLY 178 HA3 -0.08 -0.01 0.49 -0.51 4.01 3.91 3iavA1 PRO 179 HA 0.05 0.20 0.60 -0.51 4.44 4.78 3iavA1 PRO 179 HB2 0.08 0.22 -0.17 -0.04 2.28 2.36 3iavA1 PRO 179 HB3 0.04 -0.02 -0.00 -0.04 2.02 1.99 3iavA1 PRO 179 HG2 0.02 0.02 -0.07 -0.04 2.03 1.97 3iavA1 PRO 179 HG3 -0.07 0.03 -0.05 -0.04 2.03 1.91 3iavA1 PRO 179 HD2 -0.03 0.02 0.03 -0.04 3.68 3.65 3iavA1 PRO 179 HD3 -0.24 0.18 0.18 -0.04 3.65 3.73 3iavA1 CYS 180 H -0.17 0.33 0.07 -0.55 8.50 8.18 3iavA1 CYS 180 HA -0.03 0.05 0.50 -0.75 4.58 4.34 3iavA1 CYS 180 HB2 -0.01 0.06 -0.13 -0.04 2.97 2.84 3iavA1 CYS 180 HB3 -0.10 -0.05 0.20 -0.04 2.97 2.98 3iavA1 ALA 181 H -0.15 0.21 0.01 -0.55 8.40 7.93 3iavA1 ALA 181 HA -0.60 0.45 1.09 -0.75 4.34 4.53 3iavA1 ALA 181 HB3 -0.34 0.00 -0.03 -0.04 1.41 1.00 3iavA1 GLY 182 H -0.13 0.41 0.33 -0.55 8.43 8.49 3iavA1 GLY 182 HA2 -0.07 0.31 0.52 -0.51 4.01 4.26 3iavA1 GLY 182 HA3 -0.09 -0.02 0.62 -0.51 4.01 4.01 3iavA1 GLY 183 H -0.14 0.14 0.19 -0.55 8.43 8.08 3iavA1 GLY 183 HA2 -0.34 0.10 0.33 -0.51 4.01 3.59 3iavA1 GLY 183 HA3 -0.08 0.06 0.33 -0.51 4.01 3.81 3iavA1 ALA 184 H -0.31 0.13 -0.59 -0.55 8.40 7.09 3iavA1 ALA 184 HA -0.16 0.04 0.29 -0.75 4.34 3.76 3iavA1 ALA 184 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.35 3iavA1 VAL 185 H -0.23 0.47 -0.54 -0.55 8.24 7.39 3iavA1 VAL 185 HA -0.07 0.05 0.24 -0.75 4.13 3.59 3iavA1 VAL 185 HB -0.19 0.02 -0.08 -0.04 2.12 1.83 3iavA1 VAL 185 HG13 -0.21 -0.01 -0.26 -0.04 0.97 0.45 3iavA1 VAL 185 HG23 -0.54 0.04 -0.23 -0.04 0.95 0.18 3iavA1 TYR 186 H -0.18 0.47 -0.39 -0.55 8.29 7.63 3iavA1 TYR 186 HA -0.13 0.09 0.36 -0.75 4.56 4.12 3iavA1 TYR 186 HB2 -0.70 0.09 0.04 -0.04 3.06 2.45 3iavA1 TYR 186 HB3 -0.52 0.04 0.02 -0.04 2.98 2.47 3iavA1 TYR 186 HD2 -0.22 0.03 -0.03 -0.04 7.15 6.89 3iavA1 TYR 186 HE2 -0.09 -0.02 -0.05 -0.04 6.85 6.66 3iavA1 SER 187 H 0.25 0.35 -0.33 -0.55 8.46 8.18 3iavA1 SER 187 HA 0.28 0.09 0.44 -0.75 4.49 4.55 3iavA1 SER 187 HB2 0.52 -0.08 0.02 -0.04 3.95 4.37 3iavA1 SER 187 HB3 0.29 0.08 0.08 -0.04 3.93 4.34 3iavA1 PRO 188 HA 0.12 0.05 0.31 -0.51 4.44 4.42 3iavA1 PRO 188 HB2 0.04 0.08 -0.05 -0.04 2.28 2.31 3iavA1 PRO 188 HB3 0.07 -0.01 -0.04 -0.04 2.02 2.01 3iavA1 PRO 188 HG2 0.08 -0.04 -0.04 -0.04 2.03 1.98 3iavA1 PRO 188 HG3 0.14 -0.01 -0.06 -0.04 2.03 2.07 3iavA1 PRO 188 HD2 0.09 0.14 -0.00 -0.04 3.68 3.86 3iavA1 PRO 188 HD3 0.19 0.05 0.08 -0.04 3.65 3.93 3iavA1 ALA 189 H 0.06 0.26 -0.46 -0.55 8.40 7.71 3iavA1 ALA 189 HA 0.04 0.05 0.27 -0.75 4.34 3.94 3iavA1 ALA 189 HB3 0.06 -0.00 -0.01 -0.04 1.41 1.42 3iavA1 ILE 190 H 0.06 0.27 -0.33 -0.55 8.25 7.69 3iavA1 ILE 190 HA 0.01 0.04 0.45 -0.75 4.18 3.94 3iavA1 ILE 190 HB 0.07 0.02 0.06 -0.04 1.89 2.00 3iavA1 ILE 190 HG12 -0.04 -0.03 -0.03 -0.04 1.49 1.35 3iavA1 ILE 190 HG13 -0.04 0.05 0.03 -0.04 1.21 1.22 3iavA1 ILE 190 HG23 0.04 -0.02 -0.23 -0.04 0.93 0.67 3iavA1 ILE 190 HD13 -0.05 -0.06 -0.03 -0.04 0.88 0.71 3iavA1 THR 191 H 0.09 0.16 -0.29 -0.55 8.28 7.69 3iavA1 THR 191 HA 0.08 0.01 0.39 -0.75 4.39 4.12 3iavA1 THR 191 HB 0.10 0.04 -0.13 -0.04 4.32 4.28 3iavA1 THR 191 HG23 0.14 0.02 -0.11 -0.04 1.22 1.23 3iavA1 ASP 192 H 0.05 0.14 0.32 -0.55 8.40 8.37 3iavA1 ASP 192 HA -0.17 0.15 0.48 -0.75 4.63 4.32 3iavA1 ASP 192 HB2 0.06 -0.00 0.18 -0.04 2.71 2.91 3iavA1 ASP 192 HB3 -0.24 0.01 0.08 -0.04 2.70 2.51 3iavA1 PHE 193 H 0.08 0.30 0.17 -0.55 8.34 8.35 3iavA1 PHE 193 HA -0.71 0.21 0.81 -0.75 4.62 4.17 3iavA1 PHE 193 HB2 0.03 -0.06 0.02 -0.04 3.15 3.10 3iavA1 PHE 193 HB3 0.02 -0.10 -0.04 -0.04 3.06 2.90 3iavA1 PHE 193 HD2 -0.13 -0.08 -0.07 -0.04 7.28 6.96 3iavA1 PHE 193 HE2 0.24 0.01 -0.07 -0.04 7.38 7.52 3iavA1 PHE 193 HZ 0.41 0.04 -0.07 -0.04 7.32 7.66 3iavA1 THR 194 H 0.76 0.20 0.18 -0.55 8.28 8.87 3iavA1 THR 194 HA 0.17 0.27 1.06 -0.75 4.39 5.14 3iavA1 THR 194 HB 0.20 0.03 0.14 -0.04 4.32 4.65 3iavA1 THR 194 HG23 0.05 -0.05 -0.22 -0.04 1.22 0.96 3iavA1 VAL 195 H 0.13 0.87 0.41 -0.55 8.24 9.10 3iavA1 VAL 195 HA 0.10 0.11 1.07 -0.75 4.13 4.65 3iavA1 VAL 195 HB 0.20 0.04 -0.06 -0.04 2.12 2.26 3iavA1 VAL 195 HG13 0.11 0.03 0.06 -0.04 0.97 1.13 3iavA1 VAL 195 HG23 0.10 -0.00 -0.10 -0.04 0.95 0.91 3iavA1 MET 196 H -0.03 0.61 0.35 -0.55 8.47 8.85 3iavA1 MET 196 HA -0.01 0.39 1.07 -0.75 4.52 5.22 3iavA1 MET 196 HB2 -0.05 0.02 0.04 -0.04 2.15 2.12 3iavA1 MET 196 HB3 -0.04 -0.10 0.04 -0.04 2.03 1.89 3iavA1 MET 196 HG2 -0.01 0.04 -0.12 -0.04 2.63 2.51 3iavA1 MET 196 HG3 0.00 0.00 -0.32 -0.04 2.56 2.21 3iavA1 MET 196 HE3 0.05 0.01 -0.33 -0.04 2.10 1.79 3iavA1 VAL 197 H -0.05 0.27 0.16 -0.55 8.24 8.06 3iavA1 VAL 197 HA -0.07 0.16 0.93 -0.75 4.13 4.39 3iavA1 VAL 197 HB -0.05 -0.00 -0.01 -0.04 2.12 2.01 3iavA1 VAL 197 HG13 -0.04 0.03 -0.30 -0.04 0.97 0.61 3iavA1 VAL 197 HG23 -0.02 0.03 -0.24 -0.04 0.95 0.68 3iavA1 ASP 198 H -0.09 0.69 0.16 -0.55 8.40 8.62 3iavA1 ASP 198 HA -0.09 -0.19 0.42 -0.75 4.63 4.02 3iavA1 ASP 198 HB2 -0.09 0.09 0.05 -0.04 2.71 2.72 3iavA1 ASP 198 HB3 -0.06 0.10 0.15 -0.04 2.70 2.85 3iavA1 GLN 199 H -0.09 -0.05 0.25 -0.55 8.47 8.03 3iavA1 GLN 199 HA -0.05 -0.09 0.41 -0.75 4.36 3.87 3iavA1 GLN 199 HB2 -0.02 0.32 0.03 -0.04 2.15 2.44 3iavA1 GLN 199 HB3 0.00 -0.01 0.16 -0.04 2.02 2.13 3iavA1 GLN 199 HG2 -0.03 -0.15 -0.23 -0.04 2.40 1.95 3iavA1 GLN 199 HG3 -0.02 0.08 -0.09 -0.04 2.39 2.33 3iavA1 GLN 199 HE21 0.00 -0.02 0.02 -0.04 6.97 6.93 3iavA1 GLN 199 HE22 -0.01 0.03 -0.00 -0.04 7.69 7.66 3iavA1 THR 200 H -0.08 0.37 -0.51 -0.55 8.28 7.50 3iavA1 THR 200 HA 0.02 0.21 1.01 -0.75 4.39 4.88 3iavA1 THR 200 HB -0.04 0.01 0.13 -0.04 4.32 4.38 3iavA1 THR 200 HG23 -0.03 0.02 -0.10 -0.04 1.22 1.07 3iavA1 SER 201 H -0.23 0.10 0.01 -0.55 8.46 7.80 3iavA1 SER 201 HA 0.01 0.16 0.61 -0.75 4.49 4.52 3iavA1 SER 201 HB2 -0.03 0.09 -0.08 -0.04 3.95 3.88 3iavA1 SER 201 HB3 -0.05 0.04 -0.16 -0.04 3.93 3.72 3iavA1 HIS 202 H 0.12 0.57 0.03 -0.55 8.41 8.59 3iavA1 HIS 202 HA 0.17 0.31 0.73 -0.75 4.63 5.08 3iavA1 HIS 202 HB2 0.23 -0.09 -0.16 -0.04 3.26 3.19 3iavA1 HIS 202 HB3 0.42 0.02 -0.19 -0.04 3.20 3.41 3iavA1 HIS 202 HD2 0.16 0.14 -0.51 -0.04 6.97 6.72 3iavA1 HIS 202 HE1 -0.02 0.19 -0.26 -0.04 7.75 7.61 3iavA1 MET 203 H 0.40 0.78 0.30 -0.55 8.47 9.40 3iavA1 MET 203 HA -0.10 0.31 1.02 -0.75 4.52 5.00 3iavA1 MET 203 HB2 -0.33 -0.01 0.07 -0.04 2.15 1.83 3iavA1 MET 203 HB3 -0.19 0.00 -0.00 -0.04 2.03 1.79 3iavA1 MET 203 HG2 -0.06 0.05 -0.09 -0.04 2.63 2.49 3iavA1 MET 203 HG3 -0.02 -0.09 -0.39 -0.04 2.56 2.02 3iavA1 MET 203 HE3 -0.10 0.00 -0.08 -0.04 2.10 1.88 3iavA1 PHE 204 H -0.41 0.61 0.29 -0.55 8.34 8.28 3iavA1 PHE 204 HA 0.08 0.09 0.46 -0.75 4.62 4.50 3iavA1 PHE 204 HB2 0.07 0.03 -0.04 -0.04 3.15 3.16 3iavA1 PHE 204 HB3 0.15 0.20 -0.08 -0.04 3.06 3.29 3iavA1 PHE 204 HD2 0.15 -0.00 -0.62 -0.04 7.28 6.77 3iavA1 PHE 204 HE2 0.14 -0.02 -0.17 -0.04 7.38 7.29 3iavA1 PHE 204 HZ 0.17 0.02 -0.09 -0.04 7.32 7.39 3iavA1 ILE 205 H 0.10 0.22 0.12 -0.55 8.25 8.14 3iavA1 ILE 205 HA -0.12 0.11 0.61 -0.75 4.18 4.03 3iavA1 ILE 205 HB -0.13 0.09 0.03 -0.04 1.89 1.84 3iavA1 ILE 205 HG12 -0.04 0.07 -0.07 -0.04 1.49 1.41 3iavA1 ILE 205 HG13 -0.03 -0.05 -0.15 -0.04 1.21 0.93 3iavA1 ILE 205 HG23 0.04 0.02 0.02 -0.04 0.93 0.97 3iavA1 ILE 205 HD13 -0.29 -0.01 -0.23 -0.04 0.88 0.30 3iavA1 THR 206 H 0.17 0.18 0.01 -0.55 8.28 8.08 3iavA1 THR 206 HA 0.12 0.14 0.94 -0.75 4.39 4.84 3iavA1 THR 206 HB 0.04 0.03 0.02 -0.04 4.32 4.37 3iavA1 THR 206 HG23 0.02 0.04 -0.10 -0.04 1.22 1.14 3iavA1 GLY 207 H 0.13 0.11 0.10 -0.55 8.43 8.22 3iavA1 GLY 207 HA2 -0.36 0.18 0.40 -0.51 4.01 3.72 3iavA1 GLY 207 HA3 -0.01 0.01 0.33 -0.51 4.01 3.83 3iavA1 PRO 208 HA -0.24 0.13 0.41 -0.51 4.44 4.23 3iavA1 PRO 208 HB2 -0.48 -0.03 0.08 -0.04 2.28 1.81 3iavA1 PRO 208 HB3 -0.38 0.35 0.14 -0.04 2.02 2.08 3iavA1 PRO 208 HG2 -1.58 -0.05 -0.02 -0.04 2.03 0.34 3iavA1 PRO 208 HG3 -0.67 0.11 -0.10 -0.04 2.03 1.32 3iavA1 PRO 208 HD2 -0.82 0.08 0.19 -0.04 3.68 3.09 3iavA1 PRO 208 HD3 -0.92 0.18 0.17 -0.04 3.65 3.05 3iavA1 ASP 209 H -0.16 0.11 -0.17 -0.55 8.40 7.63 3iavA1 ASP 209 HA -0.08 0.14 0.47 -0.75 4.63 4.40 3iavA1 ASP 209 HB2 -0.03 -0.03 0.04 -0.04 2.71 2.65 3iavA1 ASP 209 HB3 -0.03 0.07 0.01 -0.04 2.70 2.71 3iavA1 VAL 210 H -0.05 0.12 -0.23 -0.55 8.24 7.53 3iavA1 VAL 210 HA -0.02 0.10 0.47 -0.75 4.13 3.93 3iavA1 VAL 210 HB -0.01 0.07 0.07 -0.04 2.12 2.21 3iavA1 VAL 210 HG13 0.00 0.02 -0.12 -0.04 0.97 0.83 3iavA1 VAL 210 HG23 0.01 -0.01 0.03 -0.04 0.95 0.94 3iavA1 ILE 211 H -0.07 0.36 -0.23 -0.55 8.25 7.77 3iavA1 ILE 211 HA -0.03 0.04 0.37 -0.75 4.18 3.80 3iavA1 ILE 211 HB -0.10 0.10 0.10 -0.04 1.89 1.96 3iavA1 ILE 211 HG12 -0.03 -0.03 -0.06 -0.04 1.49 1.33 3iavA1 ILE 211 HG13 -0.05 0.09 -0.14 -0.04 1.21 1.06 3iavA1 ILE 211 HG23 -0.05 0.02 -0.15 -0.04 0.93 0.71 3iavA1 ILE 211 HD13 -0.07 -0.01 -0.14 -0.04 0.88 0.61 3iavA1 LYS 212 H -0.07 0.46 -0.18 -0.55 8.42 8.08 3iavA1 LYS 212 HA -0.05 0.12 0.28 -0.75 4.32 3.92 3iavA1 LYS 212 HB2 -0.07 0.04 0.09 -0.04 1.87 1.89 3iavA1 LYS 212 HB3 -0.06 0.02 0.16 -0.04 1.79 1.88 3iavA1 LYS 212 HG2 -0.04 -0.07 -0.07 -0.04 1.46 1.24 3iavA1 LYS 212 HG3 -0.03 0.01 -0.32 -0.04 1.46 1.07 3iavA1 LYS 212 HD2 -0.04 -0.11 -0.26 -0.04 1.69 1.25 3iavA1 LYS 212 HD3 -0.04 -0.03 -0.32 -0.04 1.68 1.24 3iavA1 LYS 212 HE2 -0.03 -0.07 -0.07 -0.04 2.99 2.79 3iavA1 LYS 212 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.83 3iavA1 THR 213 H -0.03 0.46 -0.10 -0.55 8.28 8.06 3iavA1 THR 213 HA -0.02 0.06 0.43 -0.75 4.39 4.10 3iavA1 THR 213 HB -0.01 -0.03 0.07 -0.04 4.32 4.31 3iavA1 THR 213 HG23 -0.02 0.08 0.08 -0.04 1.22 1.32 3iavA1 VAL 214 H -0.02 0.38 -0.29 -0.55 8.24 7.77 3iavA1 VAL 214 HA -0.01 0.15 0.75 -0.75 4.13 4.26 3iavA1 VAL 214 HB -0.01 0.03 0.10 -0.04 2.12 2.20 3iavA1 VAL 214 HG13 -0.00 -0.02 -0.08 -0.04 0.97 0.83 3iavA1 VAL 214 HG23 -0.01 -0.01 -0.00 -0.04 0.95 0.89 3iavA1 THR 215 H -0.02 0.64 0.11 -0.55 8.28 8.45 3iavA1 THR 215 HA -0.01 0.22 1.00 -0.75 4.39 4.84 3iavA1 THR 215 HB -0.02 -0.03 0.12 -0.04 4.32 4.36 3iavA1 THR 215 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 3iavA1 GLY 216 H -0.02 0.37 0.04 -0.55 8.43 8.27 3iavA1 GLY 216 HA2 -0.02 0.15 0.39 -0.51 4.01 4.02 3iavA1 GLY 216 HA3 -0.02 0.04 0.48 -0.51 4.01 4.00 3iavA1 GLU 217 H -0.03 0.04 -0.60 -0.55 8.60 7.46 3iavA1 GLU 217 HA -0.03 0.07 0.52 -0.75 4.29 4.10 3iavA1 GLU 217 HB2 -0.03 0.06 -0.03 -0.04 2.09 2.06 3iavA1 GLU 217 HB3 -0.04 -0.05 -0.06 -0.04 1.99 1.80 3iavA1 GLU 217 HG2 -0.04 -0.03 -0.37 -0.04 2.34 1.85 3iavA1 GLU 217 HG3 -0.03 -0.00 -0.01 -0.04 2.34 2.26 3iavA1 ASP 218 H -0.04 0.16 0.17 -0.55 8.40 8.15 3iavA1 ASP 218 HA -0.07 0.13 0.79 -0.75 4.63 4.73 3iavA1 ASP 218 HB2 -0.04 -0.01 0.14 -0.04 2.71 2.76 3iavA1 ASP 218 HB3 -0.05 -0.04 -0.03 -0.04 2.70 2.54 3iavA1 VAL 219 H -0.11 0.31 0.17 -0.55 8.24 8.05 3iavA1 VAL 219 HA -0.07 0.09 0.58 -0.75 4.13 3.97 3iavA1 VAL 219 HB -0.07 0.12 -0.25 -0.04 2.12 1.88 3iavA1 VAL 219 HG13 -0.15 0.01 -0.15 -0.04 0.97 0.64 3iavA1 VAL 219 HG23 -0.08 0.06 -0.02 -0.04 0.95 0.86 3iavA1 GLY 220 H -0.08 0.12 0.14 -0.55 8.43 8.06 3iavA1 GLY 220 HA2 -0.20 0.22 0.81 -0.51 4.01 4.33 3iavA1 GLY 220 HA3 -0.06 0.03 0.36 -0.51 4.01 3.82 3iavA1 PHE 221 H -0.03 0.20 0.16 -0.55 8.34 8.12 3iavA1 PHE 221 HA -0.20 0.11 0.36 -0.75 4.62 4.14 3iavA1 PHE 221 HB2 -0.23 -0.01 0.12 -0.04 3.15 2.99 3iavA1 PHE 221 HB3 -0.46 0.08 -0.09 -0.04 3.06 2.54 3iavA1 PHE 221 HD2 -0.37 0.01 0.01 -0.04 7.28 6.90 3iavA1 PHE 221 HE2 -0.31 0.02 0.01 -0.04 7.38 7.05 3iavA1 PHE 221 HZ -0.09 -0.01 0.02 -0.04 7.32 7.20 3iavA1 GLU 222 H 0.15 0.09 -0.10 -0.55 8.60 8.20 3iavA1 GLU 222 HA 0.30 0.08 0.39 -0.75 4.29 4.30 3iavA1 GLU 222 HB2 0.17 0.07 0.11 -0.04 2.09 2.40 3iavA1 GLU 222 HB3 0.08 -0.04 0.09 -0.04 1.99 2.07 3iavA1 GLU 222 HG2 0.04 0.08 0.01 -0.04 2.34 2.43 3iavA1 GLU 222 HG3 0.03 0.03 -0.20 -0.04 2.34 2.16 3iavA1 GLU 223 H 0.02 0.02 -0.18 -0.55 8.60 7.91 3iavA1 GLU 223 HA -0.01 0.07 0.42 -0.75 4.29 4.02 3iavA1 GLU 223 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.11 3iavA1 GLU 223 HB3 -0.03 -0.10 0.11 -0.04 1.99 1.93 3iavA1 GLU 223 HG2 -0.04 0.07 -0.25 -0.04 2.34 2.08 3iavA1 GLU 223 HG3 -0.03 0.03 0.04 -0.04 2.34 2.34 3iavA1 LEU 224 H -0.03 0.37 -0.22 -0.55 8.37 7.94 3iavA1 LEU 224 HA -0.05 0.06 0.41 -0.75 4.35 4.01 3iavA1 LEU 224 HB2 -0.14 -0.04 -0.02 -0.04 1.64 1.40 3iavA1 LEU 224 HB3 -0.11 -0.04 0.11 -0.04 1.64 1.55 3iavA1 LEU 224 HG 0.03 0.08 -0.31 -0.04 1.64 1.39 3iavA1 LEU 224 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 3iavA1 LEU 224 HD23 -0.32 0.01 -0.08 -0.04 0.89 0.47 3iavA1 GLY 225 H 0.14 0.52 0.02 -0.55 8.43 8.56 3iavA1 GLY 225 HA2 -0.28 0.18 0.87 -0.51 4.01 4.27 3iavA1 GLY 225 HA3 0.36 0.21 0.43 -0.51 4.01 4.50 3iavA1 GLY 226 H 0.04 0.46 0.08 -0.55 8.43 8.46 3iavA1 GLY 226 HA2 -0.24 0.26 0.65 -0.51 4.01 4.17 3iavA1 GLY 226 HA3 -0.05 -0.04 0.47 -0.51 4.01 3.88 3iavA1 ALA 227 H -0.17 0.14 0.19 -0.55 8.40 8.01 3iavA1 ALA 227 HA -0.01 0.15 0.27 -0.75 4.34 4.00 3iavA1 ALA 227 HB3 -0.09 0.01 -0.14 -0.04 1.41 1.14 3iavA1 ARG 228 H -0.06 0.03 -0.08 -0.55 8.46 7.80 3iavA1 ARG 228 HA -0.05 0.14 0.36 -0.75 4.34 4.03 3iavA1 ARG 228 HB2 -0.04 -0.01 0.07 -0.04 1.90 1.87 3iavA1 ARG 228 HB3 -0.03 -0.03 0.03 -0.04 1.80 1.72 3iavA1 ARG 228 HG2 -0.02 0.03 -0.20 -0.04 1.67 1.44 3iavA1 ARG 228 HG3 -0.03 0.05 -0.01 -0.04 1.67 1.65 3iavA1 ARG 228 HD2 -0.02 -0.04 -0.04 -0.04 3.22 3.08 3iavA1 ARG 228 HD3 -0.01 0.05 -0.04 -0.04 3.22 3.17 3iavA1 THR 229 H -0.06 0.08 -0.30 -0.55 8.28 7.45 3iavA1 THR 229 HA -0.06 0.05 0.41 -0.75 4.39 4.04 3iavA1 THR 229 HB -0.20 0.05 0.00 -0.04 4.32 4.14 3iavA1 THR 229 HG23 -0.27 0.06 -0.14 -0.04 1.22 0.83 3iavA1 HIS 230 H -0.09 0.54 -0.20 -0.55 8.41 8.12 3iavA1 HIS 230 HA -0.06 -0.06 0.52 -0.75 4.63 4.28 3iavA1 HIS 230 HB2 -0.04 0.11 -0.00 -0.04 3.26 3.29 3iavA1 HIS 230 HB3 -0.06 -0.08 0.05 -0.04 3.20 3.06 3iavA1 HIS 230 HD2 0.03 0.12 -0.09 -0.04 6.97 6.99 3iavA1 HIS 230 HE1 0.03 -0.03 0.01 -0.04 7.75 7.71 3iavA1 ASN 231 H -0.00 0.28 -0.56 -0.55 8.53 7.70 3iavA1 ASN 231 HA -0.05 0.31 0.77 -0.75 4.76 5.03 3iavA1 ASN 231 HB2 -0.04 0.03 0.01 -0.04 2.88 2.84 3iavA1 ASN 231 HB3 -0.03 -0.07 -0.11 -0.04 2.79 2.54 3iavA1 ASN 231 HD21 -0.06 0.07 -0.31 -0.04 7.03 6.69 3iavA1 ASN 231 HD22 -0.04 0.42 -0.13 -0.04 7.74 7.95 3iavA1 SER 232 H 0.02 0.24 -0.05 -0.55 8.46 8.12 3iavA1 SER 232 HA 0.20 0.34 0.76 -0.75 4.49 5.04 3iavA1 SER 232 HB2 0.06 0.03 0.10 -0.04 3.95 4.11 3iavA1 SER 232 HB3 0.04 -0.08 -0.07 -0.04 3.93 3.77 3iavA1 THR 233 H 0.05 0.42 0.21 -0.55 8.28 8.42 3iavA1 THR 233 HA 0.19 0.23 1.11 -0.75 4.39 5.17 3iavA1 THR 233 HB 0.01 0.03 0.20 -0.04 4.32 4.51 3iavA1 THR 233 HG23 0.05 -0.01 -0.06 -0.04 1.22 1.16 3iavA1 SER 234 H -0.00 0.26 0.18 -0.55 8.46 8.36 3iavA1 SER 234 HA 0.04 0.11 0.44 -0.75 4.49 4.32 3iavA1 SER 234 HB2 0.09 0.05 0.05 -0.04 3.95 4.10 3iavA1 SER 234 HB3 0.07 0.00 0.07 -0.04 3.93 4.03 3iavA1 GLY 235 H -0.35 0.01 -0.33 -0.55 8.43 7.22 3iavA1 GLY 235 HA2 -1.47 0.08 0.11 -0.51 4.01 2.23 3iavA1 GLY 235 HA3 -1.58 0.09 0.30 -0.51 4.01 2.30 3iavA1 VAL 236 H -0.16 -0.09 -0.17 -0.55 8.24 7.27 3iavA1 VAL 236 HA -0.18 0.27 0.66 -0.75 4.13 4.12 3iavA1 VAL 236 HB -0.13 0.04 -0.02 -0.04 2.12 1.97 3iavA1 VAL 236 HG13 -0.03 -0.03 -0.13 -0.04 0.97 0.73 3iavA1 VAL 236 HG23 -0.27 -0.04 -0.13 -0.04 0.95 0.47 3iavA1 ALA 237 H -0.14 0.34 0.06 -0.55 8.40 8.12 3iavA1 ALA 237 HA -0.07 0.20 0.77 -0.75 4.34 4.49 3iavA1 ALA 237 HB3 -0.02 -0.04 -0.14 -0.04 1.41 1.17 3iavA1 HIS 238 H 0.22 0.66 0.40 -0.55 8.41 9.14 3iavA1 HIS 238 HA 0.09 0.24 0.93 -0.75 4.63 5.13 3iavA1 HIS 238 HB2 0.33 -0.01 0.10 -0.04 3.26 3.64 3iavA1 HIS 238 HB3 0.34 -0.04 0.17 -0.04 3.20 3.62 3iavA1 HIS 238 HD2 0.25 -0.02 -0.01 -0.04 6.97 7.13 3iavA1 HIS 238 HE1 -0.00 0.16 -0.06 -0.04 7.75 7.81 3iavA1 HIS 239 H 0.07 0.24 0.20 -0.55 8.41 8.38 3iavA1 HIS 239 HA -0.16 0.08 0.56 -0.75 4.63 4.35 3iavA1 HIS 239 HB2 -0.60 0.22 -0.08 -0.04 3.26 2.77 3iavA1 HIS 239 HB3 -0.52 -0.06 -0.02 -0.04 3.20 2.56 3iavA1 HIS 239 HD2 -0.50 -0.05 -0.19 -0.04 6.97 6.18 3iavA1 HIS 239 HE1 -0.13 -0.01 -0.00 -0.04 7.75 7.56 3iavA1 MET 240 H -0.78 0.27 0.09 -0.55 8.47 7.50 3iavA1 MET 240 HA -0.27 0.20 0.84 -0.75 4.52 4.54 3iavA1 MET 240 HB2 -0.16 0.05 -0.18 -0.04 2.15 1.81 3iavA1 MET 240 HB3 -0.24 0.02 0.07 -0.04 2.03 1.84 3iavA1 MET 240 HG2 -0.17 0.10 -0.30 -0.04 2.63 2.22 3iavA1 MET 240 HG3 -0.13 -0.08 -0.21 -0.04 2.56 2.10 3iavA1 MET 240 HE3 -0.09 0.03 -0.07 -0.04 2.10 1.93 3iavA1 ALA 241 H -0.22 0.64 0.27 -0.55 8.40 8.54 3iavA1 ALA 241 HA -0.12 0.17 0.72 -0.75 4.34 4.35 3iavA1 ALA 241 HB3 0.05 -0.00 -0.01 -0.04 1.41 1.41 3iavA1 GLY 242 H -0.01 0.16 0.18 -0.55 8.43 8.21 3iavA1 GLY 242 HA2 -0.05 0.09 0.54 -0.51 4.01 4.09 3iavA1 GLY 242 HA3 -0.02 0.05 0.35 -0.51 4.01 3.87 3iavA1 ASP 243 H -0.00 0.11 -0.01 -0.55 8.40 7.95 3iavA1 ASP 243 HA -0.02 0.27 0.46 -0.75 4.63 4.58 3iavA1 ASP 243 HB2 -0.02 -0.03 0.19 -0.04 2.71 2.80 3iavA1 ASP 243 HB3 -0.02 0.24 -0.01 -0.04 2.70 2.87 3iavA1 GLU 244 H -0.02 0.30 0.15 -0.55 8.60 8.48 3iavA1 GLU 244 HA -0.00 0.12 0.40 -0.75 4.29 4.05 3iavA1 GLU 244 HB2 -0.02 -0.00 0.12 -0.04 2.09 2.14 3iavA1 GLU 244 HB3 -0.02 0.05 0.02 -0.04 1.99 2.01 3iavA1 GLU 244 HG2 -0.02 0.03 0.04 -0.04 2.34 2.34 3iavA1 GLU 244 HG3 -0.03 0.07 0.15 -0.04 2.34 2.49 3iavA1 LYS 245 H -0.01 0.12 -0.09 -0.55 8.42 7.89 3iavA1 LYS 245 HA 0.00 0.15 0.36 -0.75 4.32 4.08 3iavA1 LYS 245 HB2 -0.01 0.02 0.07 -0.04 1.87 1.92 3iavA1 LYS 245 HB3 0.00 -0.06 0.03 -0.04 1.79 1.72 3iavA1 LYS 245 HG2 0.01 0.02 -0.21 -0.04 1.46 1.24 3iavA1 LYS 245 HG3 -0.00 0.07 0.02 -0.04 1.46 1.50 3iavA1 LYS 245 HD2 -0.00 0.06 -0.03 -0.04 1.69 1.67 3iavA1 LYS 245 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 3iavA1 LYS 245 HE2 0.01 0.01 -0.08 -0.04 2.99 2.89 3iavA1 LYS 245 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 3iavA1 ASP 246 H 0.02 0.03 -0.29 -0.55 8.40 7.61 3iavA1 ASP 246 HA 0.06 0.14 0.43 -0.75 4.63 4.51 3iavA1 ASP 246 HB2 0.04 -0.11 0.13 -0.04 2.71 2.73 3iavA1 ASP 246 HB3 0.10 0.06 0.04 -0.04 2.70 2.86 3iavA1 ALA 247 H 0.05 0.33 -0.26 -0.55 8.40 7.97 3iavA1 ALA 247 HA 0.15 0.03 0.39 -0.75 4.34 4.15 3iavA1 ALA 247 HB3 0.04 0.03 -0.02 -0.04 1.41 1.42 3iavA1 VAL 248 H 0.04 0.54 -0.12 -0.55 8.24 8.15 3iavA1 VAL 248 HA 0.04 0.04 0.39 -0.75 4.13 3.84 3iavA1 VAL 248 HB 0.01 0.07 0.04 -0.04 2.12 2.20 3iavA1 VAL 248 HG13 -0.02 0.01 -0.29 -0.04 0.97 0.63 3iavA1 VAL 248 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.88 3iavA1 GLU 249 H 0.05 0.35 -0.27 -0.55 8.60 8.19 3iavA1 GLU 249 HA 0.00 0.08 0.40 -0.75 4.29 4.02 3iavA1 GLU 249 HB2 0.02 0.01 0.09 -0.04 2.09 2.18 3iavA1 GLU 249 HB3 0.07 0.05 0.16 -0.04 1.99 2.23 3iavA1 GLU 249 HG2 0.03 -0.06 -0.03 -0.04 2.34 2.24 3iavA1 GLU 249 HG3 0.04 0.02 -0.22 -0.04 2.34 2.14 3iavA1 TYR 250 H 0.20 0.39 -0.30 -0.55 8.29 8.03 3iavA1 TYR 250 HA 0.10 0.04 0.39 -0.75 4.56 4.33 3iavA1 TYR 250 HB2 -0.02 0.01 0.11 -0.04 3.06 3.12 3iavA1 TYR 250 HB3 0.05 0.12 0.09 -0.04 2.98 3.20 3iavA1 TYR 250 HD2 -0.18 -0.01 -0.15 -0.04 7.15 6.77 3iavA1 TYR 250 HE2 -0.44 0.04 -0.05 -0.04 6.85 6.36 3iavA1 VAL 251 H 0.14 0.37 -0.22 -0.55 8.24 7.98 3iavA1 VAL 251 HA 0.06 0.05 0.37 -0.75 4.13 3.86 3iavA1 VAL 251 HB 0.03 -0.00 -0.02 -0.04 2.12 2.09 3iavA1 VAL 251 HG13 0.12 0.07 -0.03 -0.04 0.97 1.09 3iavA1 VAL 251 HG23 0.01 0.10 -0.05 -0.04 0.95 0.96 3iavA1 LYS 252 H -0.03 0.41 -0.26 -0.55 8.42 7.99 3iavA1 LYS 252 HA -0.09 0.06 0.37 -0.75 4.32 3.91 3iavA1 LYS 252 HB2 -0.08 0.10 0.10 -0.04 1.87 1.94 3iavA1 LYS 252 HB3 -0.09 -0.04 -0.01 -0.04 1.79 1.61 3iavA1 LYS 252 HG2 -0.05 0.01 0.02 -0.04 1.46 1.40 3iavA1 LYS 252 HG3 -0.03 0.26 0.07 -0.04 1.46 1.72 3iavA1 LYS 252 HD2 -0.04 -0.09 -0.01 -0.04 1.69 1.51 3iavA1 LYS 252 HD3 -0.05 -0.07 -0.00 -0.04 1.68 1.52 3iavA1 LYS 252 HE2 -0.03 0.25 0.12 -0.04 2.99 3.29 3iavA1 LYS 252 HE3 -0.02 -0.10 -0.08 -0.04 2.99 2.74 3iavA1 GLN 253 H -0.20 0.38 -0.26 -0.55 8.47 7.85 3iavA1 GLN 253 HA -0.41 0.03 0.40 -0.75 4.36 3.63 3iavA1 GLN 253 HB2 -0.54 0.12 0.15 -0.04 2.15 1.84 3iavA1 GLN 253 HB3 -1.17 -0.02 -0.05 -0.04 2.02 0.75 3iavA1 GLN 253 HG2 -0.17 0.12 0.03 -0.04 2.40 2.34 3iavA1 GLN 253 HG3 -0.13 -0.10 -0.03 -0.04 2.39 2.09 3iavA1 GLN 253 HE21 -0.15 -0.01 -0.05 -0.04 6.97 6.71 3iavA1 GLN 253 HE22 -0.13 -0.02 -0.05 -0.04 7.69 7.45 3iavA1 LEU 254 H -0.31 0.41 -0.22 -0.55 8.37 7.71 3iavA1 LEU 254 HA -0.27 0.02 0.34 -0.75 4.35 3.68 3iavA1 LEU 254 HB2 -0.15 0.07 0.15 -0.04 1.64 1.67 3iavA1 LEU 254 HB3 -0.14 0.08 0.04 -0.04 1.64 1.58 3iavA1 LEU 254 HG -0.49 0.05 -0.10 -0.04 1.64 1.07 3iavA1 LEU 254 HD13 -0.27 -0.00 -0.05 -0.04 0.93 0.57 3iavA1 LEU 254 HD23 0.00 -0.04 -0.11 -0.04 0.89 0.70 3iavA1 LEU 255 H -0.17 0.51 -0.17 -0.55 8.37 7.99 3iavA1 LEU 255 HA -0.16 0.05 0.34 -0.75 4.35 3.83 3iavA1 LEU 255 HB2 -0.12 0.06 0.10 -0.04 1.64 1.63 3iavA1 LEU 255 HB3 -0.10 0.04 -0.01 -0.04 1.64 1.53 3iavA1 LEU 255 HG -0.08 0.10 0.02 -0.04 1.64 1.64 3iavA1 LEU 255 HD13 -0.05 -0.05 -0.12 -0.04 0.93 0.67 3iavA1 LEU 255 HD23 -0.06 -0.00 -0.07 -0.04 0.89 0.71 3iavA1 SER 256 H -0.28 0.30 -0.40 -0.55 8.46 7.54 3iavA1 SER 256 HA -0.19 0.04 0.36 -0.75 4.49 3.95 3iavA1 SER 256 HB2 -0.30 -0.10 0.09 -0.04 3.95 3.60 3iavA1 SER 256 HB3 -0.29 -0.01 0.12 -0.04 3.93 3.71 3iavA1 TYR 257 H -0.30 0.36 -0.43 -0.55 8.29 7.37 3iavA1 TYR 257 HA -0.20 0.12 0.80 -0.75 4.56 4.52 3iavA1 TYR 257 HB2 -0.86 0.10 0.09 -0.04 3.06 2.35 3iavA1 TYR 257 HB3 -0.75 -0.03 0.10 -0.04 2.98 2.26 3iavA1 TYR 257 HD2 -0.34 0.10 0.02 -0.04 7.15 6.88 3iavA1 TYR 257 HE2 -0.43 -0.11 -0.21 -0.04 6.85 6.06 3iavA1 LEU 258 H -0.20 0.33 -0.13 -0.55 8.37 7.83 3iavA1 LEU 258 HA -0.09 0.24 0.99 -0.75 4.35 4.74 3iavA1 LEU 258 HB2 -0.20 -0.04 0.09 -0.04 1.64 1.45 3iavA1 LEU 258 HB3 -0.26 0.10 0.04 -0.04 1.64 1.47 3iavA1 LEU 258 HG -0.33 -0.03 -0.16 -0.04 1.64 1.09 3iavA1 LEU 258 HD13 -0.08 -0.06 -0.11 -0.04 0.93 0.64 3iavA1 LEU 258 HD23 0.01 0.03 -0.08 -0.04 0.89 0.80 3iavA1 PRO 259 HA -0.04 0.04 0.49 -0.51 4.44 4.42 3iavA1 PRO 259 HB2 0.04 -0.12 0.07 -0.04 2.28 2.23 3iavA1 PRO 259 HB3 0.02 0.13 -0.45 -0.04 2.02 1.69 3iavA1 PRO 259 HG2 0.11 -0.14 -0.13 -0.04 2.03 1.83 3iavA1 PRO 259 HG3 0.17 0.31 0.04 -0.04 2.03 2.51 3iavA1 PRO 259 HD2 -0.01 -0.03 0.22 -0.04 3.68 3.81 3iavA1 PRO 259 HD3 0.04 0.22 0.18 -0.04 3.65 4.05 3iavA1 SER 260 H -0.02 0.08 0.20 -0.55 8.46 8.18 3iavA1 SER 260 HA -0.05 0.08 0.60 -0.75 4.49 4.37 3iavA1 SER 260 HB2 -0.01 -0.05 0.20 -0.04 3.95 4.04 3iavA1 SER 260 HB3 -0.02 0.10 0.26 -0.04 3.93 4.24 3iavA1 ASN 261 H 0.04 0.17 -0.00 -0.55 8.53 8.19 3iavA1 ASN 261 HA 0.15 0.16 0.52 -0.75 4.76 4.84 3iavA1 ASN 261 HB2 0.07 -0.01 0.19 -0.04 2.88 3.10 3iavA1 ASN 261 HB3 0.04 0.22 -0.12 -0.04 2.79 2.89 3iavA1 ASN 261 HD21 -0.00 -0.12 0.02 -0.04 7.03 6.89 3iavA1 ASN 261 HD22 -0.00 0.63 0.10 -0.04 7.74 8.43 3iavA1 ASN 262 H 0.16 0.55 0.28 -0.55 8.53 8.97 3iavA1 ASN 262 HA 0.18 0.20 0.45 -0.75 4.76 4.83 3iavA1 ASN 262 HB2 -0.06 0.08 0.31 -0.04 2.88 3.17 3iavA1 ASN 262 HB3 -0.09 0.13 0.15 -0.04 2.79 2.93 3iavA1 ASN 262 HD21 -0.02 -0.18 0.09 -0.04 7.03 6.89 3iavA1 ASN 262 HD22 -0.08 0.44 0.28 -0.04 7.74 8.33 3iavA1 LEU 263 H 0.05 0.01 -0.47 -0.55 8.37 7.42 3iavA1 LEU 263 HA 0.01 0.14 0.67 -0.75 4.35 4.43 3iavA1 LEU 263 HB2 0.02 -0.01 0.05 -0.04 1.64 1.66 3iavA1 LEU 263 HB3 0.01 -0.04 0.05 -0.04 1.64 1.61 3iavA1 LEU 263 HG 0.00 -0.03 0.08 -0.04 1.64 1.65 3iavA1 LEU 263 HD13 0.01 0.02 -0.07 -0.04 0.93 0.85 3iavA1 LEU 263 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 3iavA1 SER 264 H 0.05 0.40 -0.12 -0.55 8.46 8.24 3iavA1 SER 264 HA 0.01 0.12 0.95 -0.75 4.49 4.82 3iavA1 SER 264 HB2 0.01 -0.07 0.08 -0.04 3.95 3.93 3iavA1 SER 264 HB3 -0.01 0.11 0.13 -0.04 3.93 4.12 3iavA1 GLU 265 H 0.00 -0.03 0.18 -0.55 8.60 8.21 3iavA1 GLU 265 HA 0.04 0.27 0.66 -0.75 4.29 4.49 3iavA1 GLU 265 HB2 -0.00 -0.14 0.14 -0.04 2.09 2.04 3iavA1 GLU 265 HB3 0.02 0.13 0.21 -0.04 1.99 2.31 3iavA1 GLU 265 HG2 0.02 0.12 0.09 -0.04 2.34 2.53 3iavA1 GLU 265 HG3 0.01 -0.14 0.10 -0.04 2.34 2.26 3iavA1 PRO 266 HA -0.02 0.04 0.27 -0.51 4.44 4.22 3iavA1 PRO 266 HB2 0.03 -0.09 0.07 -0.04 2.28 2.26 3iavA1 PRO 266 HB3 0.01 0.25 0.06 -0.04 2.02 2.30 3iavA1 PRO 266 HG2 0.08 -0.02 0.11 -0.04 2.03 2.16 3iavA1 PRO 266 HG3 0.07 0.13 0.10 -0.04 2.03 2.28 3iavA1 PRO 266 HD2 0.04 -0.00 0.29 -0.04 3.68 3.97 3iavA1 PRO 266 HD3 0.06 0.29 0.27 -0.04 3.65 4.23 3iavA1 PRO 267 HA -0.16 -0.06 0.48 -0.51 4.44 4.19 3iavA1 PRO 267 HB2 -0.21 -0.08 0.01 -0.04 2.28 1.97 3iavA1 PRO 267 HB3 -0.13 -0.04 0.13 -0.04 2.02 1.94 3iavA1 PRO 267 HG2 -0.10 0.10 0.13 -0.04 2.03 2.13 3iavA1 PRO 267 HG3 -0.10 0.07 0.04 -0.04 2.03 2.00 3iavA1 PRO 267 HD2 -0.07 0.12 -0.27 -0.04 3.68 3.43 3iavA1 PRO 267 HD3 -0.07 0.13 -0.11 -0.04 3.65 3.55 3iavA1 ALA 268 H -0.28 0.10 0.25 -0.55 8.40 7.92 3iavA1 ALA 268 HA -0.11 0.36 1.02 -0.75 4.34 4.85 3iavA1 ALA 268 HB3 -0.06 -0.01 -0.07 -0.04 1.41 1.24 3iavA1 PHE 269 H 0.10 0.40 0.06 -0.55 8.34 8.35 3iavA1 PHE 269 HA -0.01 0.13 0.82 -0.75 4.62 4.81 3iavA1 PHE 269 HB2 -0.02 -0.03 0.18 -0.04 3.15 3.24 3iavA1 PHE 269 HB3 -0.02 -0.06 0.10 -0.04 3.06 3.05 3iavA1 PHE 269 HD2 -0.04 0.02 -0.02 -0.04 7.28 7.20 3iavA1 PHE 269 HE2 -0.06 0.02 -0.05 -0.04 7.38 7.25 3iavA1 PHE 269 HZ -0.06 0.02 -0.03 -0.04 7.32 7.21 3iavA1 PRO 270 HA 0.05 0.20 0.44 -0.51 4.44 4.62 3iavA1 PRO 270 HB2 0.03 -0.07 0.05 -0.04 2.28 2.25 3iavA1 PRO 270 HB3 0.02 -0.00 0.04 -0.04 2.02 2.04 3iavA1 PRO 270 HG2 -0.01 0.00 0.04 -0.04 2.03 2.02 3iavA1 PRO 270 HG3 -0.00 0.10 0.01 -0.04 2.03 2.09 3iavA1 PRO 270 HD2 0.01 0.04 0.11 -0.04 3.68 3.80 3iavA1 PRO 270 HD3 -0.07 0.34 -0.47 -0.04 3.65 3.42 3iavA1 GLU 271 H 0.05 0.44 0.14 -0.55 8.60 8.68 3iavA1 GLU 271 HA 0.04 0.03 0.60 -0.75 4.29 4.20 3iavA1 GLU 271 HB2 0.03 -0.06 -0.02 -0.04 2.09 2.00 3iavA1 GLU 271 HB3 0.05 0.18 -0.11 -0.04 1.99 2.07 3iavA1 GLU 271 HG2 0.07 0.20 -0.39 -0.04 2.34 2.18 3iavA1 GLU 271 HG3 0.05 -0.14 -0.07 -0.04 2.34 2.13 3iavA1 GLU 272 H 0.02 0.12 0.09 -0.55 8.60 8.29 3iavA1 GLU 272 HA 0.03 0.09 0.58 -0.75 4.29 4.23 3iavA1 GLU 272 HB2 0.02 -0.04 0.14 -0.04 2.09 2.16 3iavA1 GLU 272 HB3 0.02 0.04 -0.05 -0.04 1.99 1.96 3iavA1 GLU 272 HG2 0.02 0.00 0.01 -0.04 2.34 2.33 3iavA1 GLU 272 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 3iavA1 ALA 273 H 0.03 0.16 0.23 -0.55 8.40 8.27 3iavA1 ALA 273 HA 0.03 0.09 0.65 -0.75 4.34 4.35 3iavA1 ALA 273 HB3 0.04 0.02 0.05 -0.04 1.41 1.47 3iavA1 ASP 274 H 0.02 0.16 0.15 -0.55 8.40 8.18 3iavA1 ASP 274 HA 0.01 0.07 0.61 -0.75 4.63 4.57 3iavA1 ASP 274 HB2 0.01 0.06 0.13 -0.04 2.71 2.87 3iavA1 ASP 274 HB3 0.01 0.01 0.22 -0.04 2.70 2.90 3iavA1 LEU 275 H 0.01 0.20 0.13 -0.55 8.37 8.16 3iavA1 LEU 275 HA 0.02 0.19 0.55 -0.75 4.35 4.36 3iavA1 LEU 275 HB2 0.00 -0.01 0.08 -0.04 1.64 1.66 3iavA1 LEU 275 HB3 -0.00 -0.03 0.14 -0.04 1.64 1.70 3iavA1 LEU 275 HG 0.01 0.14 -0.08 -0.04 1.64 1.67 3iavA1 LEU 275 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 3iavA1 LEU 275 HD23 0.02 -0.00 -0.13 -0.04 0.89 0.74 3iavA1 ALA 276 H 0.01 0.00 -0.41 -0.55 8.40 7.46 3iavA1 ALA 276 HA 0.00 0.04 0.44 -0.75 4.34 4.07 3iavA1 ALA 276 HB3 0.00 0.01 -0.01 -0.04 1.41 1.37 3iavA1 VAL 277 H 0.00 0.09 0.14 -0.55 8.24 7.92 3iavA1 VAL 277 HA 0.01 0.08 0.46 -0.75 4.13 3.92 3iavA1 VAL 277 HB -0.00 -0.04 0.16 -0.04 2.12 2.20 3iavA1 VAL 277 HG13 -0.00 0.02 -0.13 -0.04 0.97 0.82 3iavA1 VAL 277 HG23 -0.00 0.01 0.05 -0.04 0.95 0.97 3iavA1 THR 278 H 0.02 0.15 0.27 -0.55 8.28 8.17 3iavA1 THR 278 HA 0.01 0.18 0.57 -0.75 4.39 4.39 3iavA1 THR 278 HB 0.01 -0.07 0.19 -0.04 4.32 4.41 3iavA1 THR 278 HG23 0.01 0.10 0.07 -0.04 1.22 1.36 3iavA1 ASP 279 H 0.01 0.21 0.18 -0.55 8.40 8.24 3iavA1 ASP 279 HA 0.01 0.12 0.43 -0.75 4.63 4.44 3iavA1 ASP 279 HB2 0.01 -0.01 0.11 -0.04 2.71 2.78 3iavA1 ASP 279 HB3 0.01 0.05 0.03 -0.04 2.70 2.75 3iavA1 GLU 280 H 0.01 0.05 -0.16 -0.55 8.60 7.96 3iavA1 GLU 280 HA 0.06 0.12 0.45 -0.75 4.29 4.16 3iavA1 GLU 280 HB2 -0.02 -0.04 0.09 -0.04 2.09 2.07 3iavA1 GLU 280 HB3 -0.13 0.13 -0.03 -0.04 1.99 1.91 3iavA1 GLU 280 HG2 -0.10 0.10 -0.00 -0.04 2.34 2.29 3iavA1 GLU 280 HG3 -0.04 0.03 0.00 -0.04 2.34 2.29 3iavA1 ASP 281 H 0.04 0.01 -0.22 -0.55 8.40 7.69 3iavA1 ASP 281 HA 0.13 0.13 0.41 -0.75 4.63 4.55 3iavA1 ASP 281 HB2 0.02 0.05 0.16 -0.04 2.71 2.90 3iavA1 ASP 281 HB3 0.03 0.22 0.15 -0.04 2.70 3.06 3iavA1 ALA 282 H 0.02 0.41 -0.32 -0.55 8.40 7.97 3iavA1 ALA 282 HA -0.04 -0.04 0.39 -0.75 4.34 3.90 3iavA1 ALA 282 HB3 -0.01 0.05 0.06 -0.04 1.41 1.47 3iavA1 GLU 283 H 0.05 0.38 -0.46 -0.55 8.60 8.02 3iavA1 GLU 283 HA -0.01 0.00 0.34 -0.75 4.29 3.87 3iavA1 GLU 283 HB2 0.17 0.30 0.11 -0.04 2.09 2.64 3iavA1 GLU 283 HB3 0.05 -0.06 0.00 -0.04 1.99 1.93 3iavA1 GLU 283 HG2 0.05 -0.06 0.02 -0.04 2.34 2.31 3iavA1 GLU 283 HG3 0.06 0.19 0.12 -0.04 2.34 2.67 3iavA1 LEU 284 H -0.06 0.48 -0.43 -0.55 8.37 7.81 3iavA1 LEU 284 HA -0.19 0.03 0.37 -0.75 4.35 3.81 3iavA1 LEU 284 HB2 -0.14 0.30 0.00 -0.04 1.64 1.76 3iavA1 LEU 284 HB3 -0.49 -0.15 -0.33 -0.04 1.64 0.63 3iavA1 LEU 284 HG 0.10 -0.06 -0.02 -0.04 1.64 1.63 3iavA1 LEU 284 HD13 -0.28 0.02 -0.09 -0.04 0.93 0.53 3iavA1 LEU 284 HD23 0.14 0.08 -0.01 -0.04 0.89 1.05 3iavA1 ASP 285 H -0.16 0.51 -0.28 -0.55 8.40 7.92 3iavA1 ASP 285 HA -0.31 0.02 0.50 -0.75 4.63 4.09 3iavA1 ASP 285 HB2 -0.10 0.16 0.09 -0.04 2.71 2.82 3iavA1 ASP 285 HB3 -0.12 -0.01 0.13 -0.04 2.70 2.66 3iavA1 THR 286 H -0.11 0.37 -0.41 -0.55 8.28 7.59 3iavA1 THR 286 HA -0.06 0.26 0.94 -0.75 4.39 4.77 3iavA1 THR 286 HB -0.03 -0.03 0.11 -0.04 4.32 4.33 3iavA1 THR 286 HG23 -0.04 -0.02 -0.16 -0.04 1.22 0.96 3iavA1 ILE 287 H -0.11 0.24 -0.15 -0.55 8.25 7.67 3iavA1 ILE 287 HA -0.04 0.06 0.43 -0.75 4.18 3.88 3iavA1 ILE 287 HB -0.09 0.05 0.03 -0.04 1.89 1.85 3iavA1 ILE 287 HG12 -0.05 -0.02 -0.12 -0.04 1.49 1.26 3iavA1 ILE 287 HG13 0.02 -0.02 0.06 -0.04 1.21 1.22 3iavA1 ILE 287 HG23 -0.02 0.07 -0.05 -0.04 0.93 0.89 3iavA1 ILE 287 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.75 3iavA1 VAL 288 H -0.09 0.10 -0.24 -0.55 8.24 7.46 3iavA1 VAL 288 HA -0.29 0.13 0.57 -0.75 4.13 3.79 3iavA1 VAL 288 HB -0.01 -0.02 0.03 -0.04 2.12 2.08 3iavA1 VAL 288 HG13 -0.02 0.06 -0.15 -0.04 0.97 0.82 3iavA1 VAL 288 HG23 -0.02 -0.02 -0.07 -0.04 0.95 0.80 3iavA1 PRO 289 HA 0.01 0.04 0.40 -0.51 4.44 4.38 3iavA1 PRO 289 HB2 0.05 -0.20 0.06 -0.04 2.28 2.15 3iavA1 PRO 289 HB3 0.05 0.02 0.08 -0.04 2.02 2.12 3iavA1 PRO 289 HG2 0.09 0.16 0.03 -0.04 2.03 2.27 3iavA1 PRO 289 HG3 0.12 0.11 -0.10 -0.04 2.03 2.11 3iavA1 PRO 289 HD2 0.05 0.01 0.14 -0.04 3.68 3.83 3iavA1 PRO 289 HD3 0.07 0.24 0.14 -0.04 3.65 4.06 3iavA1 ASP 290 H 0.02 0.06 0.15 -0.55 8.40 8.08 3iavA1 ASP 290 HA 0.02 0.15 0.40 -0.75 4.63 4.45 3iavA1 ASP 290 HB2 0.02 -0.08 0.13 -0.04 2.71 2.74 3iavA1 ASP 290 HB3 0.02 -0.02 0.03 -0.04 2.70 2.69 3iavA1 SER 291 H 0.03 0.02 -0.13 -0.55 8.46 7.84 3iavA1 SER 291 HA 0.04 0.11 0.67 -0.75 4.49 4.56 3iavA1 SER 291 HB2 0.03 0.04 0.06 -0.04 3.95 4.03 3iavA1 SER 291 HB3 0.04 0.04 0.11 -0.04 3.93 4.07 3iavA1 ALA 292 H 0.05 0.14 0.17 -0.55 8.40 8.22 3iavA1 ALA 292 HA 0.08 0.22 0.34 -0.75 4.34 4.22 3iavA1 ALA 292 HB3 0.07 0.00 0.08 -0.04 1.41 1.52 3iavA1 ASN 293 H 0.04 -0.06 -0.39 -0.55 8.53 7.57 3iavA1 ASN 293 HA 0.04 0.14 0.52 -0.75 4.76 4.71 3iavA1 ASN 293 HB2 0.03 -0.02 -0.04 -0.04 2.88 2.80 3iavA1 ASN 293 HB3 0.02 0.01 0.06 -0.04 2.79 2.85 3iavA1 ASN 293 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 3iavA1 ASN 293 HD22 0.02 0.01 -0.00 -0.04 7.74 7.72 3iavA1 GLN 294 H 0.06 0.34 -0.40 -0.55 8.47 7.92 3iavA1 GLN 294 HA 0.05 0.10 0.69 -0.75 4.36 4.44 3iavA1 GLN 294 HB2 0.04 -0.19 0.05 -0.04 2.15 2.02 3iavA1 GLN 294 HB3 0.07 0.11 0.14 -0.04 2.02 2.30 3iavA1 GLN 294 HG2 0.05 -0.11 0.03 -0.04 2.40 2.32 3iavA1 GLN 294 HG3 0.07 0.26 -0.07 -0.04 2.39 2.61 3iavA1 GLN 294 HE21 0.03 -0.08 0.02 -0.04 6.97 6.90 3iavA1 GLN 294 HE22 0.04 0.14 0.02 -0.04 7.69 7.85 3iavA1 PRO 295 HA 0.08 0.15 0.52 -0.51 4.44 4.68 3iavA1 PRO 295 HB2 -0.07 -0.08 -0.16 -0.04 2.28 1.94 3iavA1 PRO 295 HB3 -0.03 0.14 -0.09 -0.04 2.02 2.00 3iavA1 PRO 295 HG2 0.01 -0.03 -0.04 -0.04 2.03 1.93 3iavA1 PRO 295 HG3 -0.01 0.01 0.03 -0.04 2.03 2.03 3iavA1 PRO 295 HD2 0.03 -0.00 0.25 -0.04 3.68 3.92 3iavA1 PRO 295 HD3 0.03 0.33 0.20 -0.04 3.65 4.17 3iavA1 TYR 296 H -0.33 0.26 0.18 -0.55 8.29 7.85 3iavA1 TYR 296 HA 0.02 0.12 0.56 -0.75 4.56 4.51 3iavA1 TYR 296 HB2 0.02 -0.04 0.06 -0.04 3.06 3.06 3iavA1 TYR 296 HB3 0.03 0.24 -0.04 -0.04 2.98 3.17 3iavA1 TYR 296 HD2 0.02 0.06 -0.29 -0.04 7.15 6.91 3iavA1 TYR 296 HE2 -0.02 0.01 -0.10 -0.04 6.85 6.70 3iavA1 ASP 297 H 0.13 0.21 0.11 -0.55 8.40 8.31 3iavA1 ASP 297 HA -0.06 0.10 0.72 -0.75 4.63 4.64 3iavA1 ASP 297 HB2 0.05 0.07 0.09 -0.04 2.71 2.89 3iavA1 ASP 297 HB3 0.09 -0.00 0.19 -0.04 2.70 2.94 3iavA1 MET 298 H -0.18 0.24 0.24 -0.55 8.47 8.23 3iavA1 MET 298 HA -0.01 0.06 0.35 -0.75 4.52 4.16 3iavA1 MET 298 HB2 -0.24 0.08 0.23 -0.04 2.15 2.18 3iavA1 MET 298 HB3 -0.26 0.01 0.02 -0.04 2.03 1.77 3iavA1 MET 298 HG2 -0.17 0.26 -0.06 -0.04 2.63 2.63 3iavA1 MET 298 HG3 -0.31 -0.08 -0.09 -0.04 2.56 2.04 3iavA1 MET 298 HE3 -0.03 0.02 -0.09 -0.04 2.10 1.95 3iavA1 HIS 299 H -0.00 0.05 -0.33 -0.55 8.41 7.58 3iavA1 HIS 299 HA -0.13 0.12 0.30 -0.75 4.63 4.16 3iavA1 HIS 299 HB2 0.02 -0.08 -0.01 -0.04 3.26 3.16 3iavA1 HIS 299 HB3 0.06 0.07 -0.06 -0.04 3.20 3.22 3iavA1 HIS 299 HD2 0.37 0.04 -0.03 -0.04 6.97 7.30 3iavA1 HIS 299 HE1 0.02 0.08 -0.01 -0.04 7.75 7.79 3iavA1 SER 300 H 0.10 0.31 -0.36 -0.55 8.46 7.95 3iavA1 SER 300 HA 0.16 0.07 0.36 -0.75 4.49 4.33 3iavA1 SER 300 HB2 0.10 -0.06 0.08 -0.04 3.95 4.03 3iavA1 SER 300 HB3 0.07 0.13 0.09 -0.04 3.93 4.18 3iavA1 VAL 301 H -0.01 0.19 -0.19 -0.55 8.24 7.68 3iavA1 VAL 301 HA -0.02 0.02 0.31 -0.75 4.13 3.69 3iavA1 VAL 301 HB -0.23 0.12 0.08 -0.04 2.12 2.05 3iavA1 VAL 301 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.79 3iavA1 VAL 301 HG23 0.17 -0.01 -0.03 -0.04 0.95 1.04 3iavA1 ILE 302 H -0.35 0.46 -0.21 -0.55 8.25 7.60 3iavA1 ILE 302 HA -0.63 0.05 0.26 -0.75 4.18 3.11 3iavA1 ILE 302 HB -0.50 0.05 0.02 -0.04 1.89 1.42 3iavA1 ILE 302 HG12 -0.82 0.03 -0.15 -0.04 1.49 0.51 3iavA1 ILE 302 HG13 -0.85 -0.03 -0.07 -0.04 1.21 0.21 3iavA1 ILE 302 HG23 -0.66 0.01 -0.32 -0.04 0.93 -0.08 3iavA1 ILE 302 HD13 -0.67 -0.02 -0.25 -0.04 0.88 -0.10 3iavA1 GLU 303 H -0.02 0.55 -0.15 -0.55 8.60 8.44 3iavA1 GLU 303 HA 0.08 0.02 0.19 -0.75 4.29 3.82 3iavA1 GLU 303 HB2 0.15 0.02 0.09 -0.04 2.09 2.32 3iavA1 GLU 303 HB3 0.08 -0.00 0.02 -0.04 1.99 2.04 3iavA1 GLU 303 HG2 0.18 -0.01 -0.12 -0.04 2.34 2.36 3iavA1 GLU 303 HG3 0.13 0.11 0.03 -0.04 2.34 2.58 3iavA1 HIS 304 H 0.27 0.44 -0.43 -0.55 8.41 8.16 3iavA1 HIS 304 HA 0.05 -0.02 0.33 -0.75 4.63 4.23 3iavA1 HIS 304 HB2 0.07 0.19 0.07 -0.04 3.26 3.55 3iavA1 HIS 304 HB3 0.07 -0.12 0.01 -0.04 3.20 3.11 3iavA1 HIS 304 HD2 0.03 0.10 -0.12 -0.04 6.97 6.93 3iavA1 HIS 304 HE1 0.04 -0.07 -0.04 -0.04 7.75 7.63 3iavA1 VAL 305 H 0.11 0.46 -0.49 -0.55 8.24 7.78 3iavA1 VAL 305 HA 0.14 0.09 1.01 -0.75 4.13 4.61 3iavA1 VAL 305 HB 0.20 -0.07 -0.01 -0.04 2.12 2.20 3iavA1 VAL 305 HG13 0.29 0.01 -0.20 -0.04 0.97 1.03 3iavA1 VAL 305 HG23 0.23 0.10 -0.15 -0.04 0.95 1.08 3iavA1 LEU 306 H 0.10 0.24 -0.05 -0.55 8.37 8.11 3iavA1 LEU 306 HA 0.12 0.18 0.71 -0.75 4.35 4.61 3iavA1 LEU 306 HB2 0.12 -0.07 -0.05 -0.04 1.64 1.60 3iavA1 LEU 306 HB3 0.16 -0.00 0.14 -0.04 1.64 1.89 3iavA1 LEU 306 HG 0.09 0.11 -0.11 -0.04 1.64 1.69 3iavA1 LEU 306 HD13 0.17 -0.02 -0.20 -0.04 0.93 0.84 3iavA1 LEU 306 HD23 0.16 -0.02 -0.23 -0.04 0.89 0.76 3iavA1 ASP 307 H 0.11 0.75 0.37 -0.55 8.40 9.09 3iavA1 ASP 307 HA 0.06 -0.02 0.42 -0.75 4.63 4.34 3iavA1 ASP 307 HB2 0.09 0.05 0.06 -0.04 2.71 2.87 3iavA1 ASP 307 HB3 0.06 -0.01 0.01 -0.04 2.70 2.72 3iavA1 ASP 308 H 0.04 0.09 0.18 -0.55 8.40 8.17 3iavA1 ASP 308 HA 0.02 -0.03 0.32 -0.75 4.63 4.19 3iavA1 ASP 308 HB2 0.05 0.19 -0.13 -0.04 2.71 2.78 3iavA1 ASP 308 HB3 0.03 -0.02 0.14 -0.04 2.70 2.81 3iavA1 ALA 309 H 0.05 0.43 -0.53 -0.55 8.40 7.81 3iavA1 ALA 309 HA 0.05 0.43 0.30 -0.75 4.34 4.38 3iavA1 ALA 309 HB3 -0.01 -0.03 -0.06 -0.04 1.41 1.27 3iavA1 GLU 310 H 0.11 0.48 -0.42 -0.55 8.60 8.22 3iavA1 GLU 310 HA 0.14 0.07 0.80 -0.75 4.29 4.55 3iavA1 GLU 310 HB2 0.09 0.03 -0.08 -0.04 2.09 2.09 3iavA1 GLU 310 HB3 0.14 0.04 0.07 -0.04 1.99 2.20 3iavA1 GLU 310 HG2 0.11 -0.03 -0.10 -0.04 2.34 2.28 3iavA1 GLU 310 HG3 0.19 -0.00 -0.33 -0.04 2.34 2.15 3iavA1 PHE 311 H 0.25 0.19 0.10 -0.55 8.34 8.33 3iavA1 PHE 311 HA 0.11 0.32 0.89 -0.75 4.62 5.18 3iavA1 PHE 311 HB2 0.07 0.00 -0.22 -0.04 3.15 2.96 3iavA1 PHE 311 HB3 0.09 -0.07 0.06 -0.04 3.06 3.10 3iavA1 PHE 311 HD2 0.13 0.09 -0.13 -0.04 7.28 7.32 3iavA1 PHE 311 HE2 -0.02 -0.03 -0.28 -0.04 7.38 7.01 3iavA1 PHE 311 HZ -0.12 0.02 -0.47 -0.04 7.32 6.70 3iavA1 PHE 312 H 0.15 0.79 0.18 -0.55 8.34 8.91 3iavA1 PHE 312 HA -0.19 0.03 0.70 -0.75 4.62 4.40 3iavA1 PHE 312 HB2 0.06 -0.01 -0.03 -0.04 3.15 3.13 3iavA1 PHE 312 HB3 -0.21 0.01 0.18 -0.04 3.06 3.00 3iavA1 PHE 312 HD2 -0.03 -0.04 -0.03 -0.04 7.28 7.13 3iavA1 PHE 312 HE2 -0.40 -0.04 -0.07 -0.04 7.38 6.83 3iavA1 PHE 312 HZ -1.81 0.03 -0.02 -0.04 7.32 5.48 3iavA1 GLU 313 H -0.61 0.13 0.12 -0.55 8.60 7.70 3iavA1 GLU 313 HA -0.77 0.19 0.73 -0.75 4.29 3.68 3iavA1 GLU 313 HB2 -0.66 -0.05 0.02 -0.04 2.09 1.37 3iavA1 GLU 313 HB3 -0.27 -0.10 0.09 -0.04 1.99 1.67 3iavA1 GLU 313 HG2 -0.10 0.07 -0.20 -0.04 2.34 2.08 3iavA1 GLU 313 HG3 -0.08 0.16 0.10 -0.04 2.34 2.48 3iavA1 THR 314 H -0.26 0.79 0.47 -0.55 8.28 8.73 3iavA1 THR 314 HA 0.00 0.12 0.99 -0.75 4.39 4.75 3iavA1 THR 314 HB 0.26 -0.01 0.07 -0.04 4.32 4.60 3iavA1 THR 314 HG23 0.06 0.00 -0.09 -0.04 1.22 1.16 3iavA1 GLN 315 H 0.12 0.74 0.39 -0.55 8.47 9.17 3iavA1 GLN 315 HA 0.07 -0.05 0.37 -0.75 4.36 4.00 3iavA1 GLN 315 HB2 0.11 0.15 -0.06 -0.04 2.15 2.31 3iavA1 GLN 315 HB3 0.18 -0.05 0.26 -0.04 2.02 2.37 3iavA1 GLN 315 HG2 -0.04 0.13 0.16 -0.04 2.40 2.61 3iavA1 GLN 315 HG3 0.23 -0.06 0.02 -0.04 2.39 2.54 3iavA1 GLN 315 HE21 0.19 0.03 0.01 -0.04 6.97 7.16 3iavA1 GLN 315 HE22 0.26 -0.02 -0.07 -0.04 7.69 7.82 3iavA1 PRO 316 HA 0.04 0.19 0.41 -0.51 4.44 4.57 3iavA1 PRO 316 HB2 0.01 -0.04 -0.03 -0.04 2.28 2.19 3iavA1 PRO 316 HB3 0.01 0.03 0.00 -0.04 2.02 2.02 3iavA1 PRO 316 HG2 0.00 -0.08 0.01 -0.04 2.03 1.93 3iavA1 PRO 316 HG3 0.01 0.04 0.01 -0.04 2.03 2.05 3iavA1 PRO 316 HD2 0.04 0.06 0.15 -0.04 3.68 3.89 3iavA1 PRO 316 HD3 -0.01 0.18 -0.35 -0.04 3.65 3.43 3iavA1 LEU 317 H 0.04 0.06 -0.33 -0.55 8.37 7.60 3iavA1 LEU 317 HA 0.02 0.10 0.62 -0.75 4.35 4.34 3iavA1 LEU 317 HB2 0.03 0.10 -0.15 -0.04 1.64 1.57 3iavA1 LEU 317 HB3 0.03 -0.08 -0.05 -0.04 1.64 1.50 3iavA1 LEU 317 HG -0.02 -0.02 -0.10 -0.04 1.64 1.46 3iavA1 LEU 317 HD13 -0.05 -0.03 -0.08 -0.04 0.93 0.74 3iavA1 LEU 317 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.78 3iavA1 PHE 318 H 0.17 0.33 -0.26 -0.55 8.34 8.02 3iavA1 PHE 318 HA 0.01 0.09 0.91 -0.75 4.62 4.87 3iavA1 PHE 318 HB2 -0.01 0.21 -0.08 -0.04 3.15 3.23 3iavA1 PHE 318 HB3 -0.00 0.09 0.09 -0.04 3.06 3.20 3iavA1 PHE 318 HD2 0.01 0.07 -0.29 -0.04 7.28 7.03 3iavA1 PHE 318 HE2 0.02 0.14 -0.15 -0.04 7.38 7.35 3iavA1 PHE 318 HZ 0.02 -0.04 -0.11 -0.04 7.32 7.15 3iavA1 ALA 319 H -0.45 0.11 0.11 -0.55 8.40 7.63 3iavA1 ALA 319 HA -0.18 -0.11 0.34 -0.75 4.34 3.62 3iavA1 ALA 319 HB3 -0.39 0.02 -0.13 -0.04 1.41 0.87 3iavA1 PRO 320 HA -0.05 0.31 0.37 -0.51 4.44 4.57 3iavA1 PRO 320 HB2 -0.14 -0.07 0.02 -0.04 2.28 2.06 3iavA1 PRO 320 HB3 -0.06 0.19 0.05 -0.04 2.02 2.16 3iavA1 PRO 320 HG2 -0.34 -0.08 -0.03 -0.04 2.03 1.53 3iavA1 PRO 320 HG3 -0.16 0.03 0.01 -0.04 2.03 1.87 3iavA1 PRO 320 HD2 -0.07 -0.06 0.13 -0.04 3.68 3.64 3iavA1 PRO 320 HD3 -0.07 0.25 -0.21 -0.04 3.65 3.58 3iavA1 ASN 321 H -0.06 -0.05 -0.62 -0.55 8.53 7.26 3iavA1 ASN 321 HA -0.10 0.11 0.61 -0.75 4.76 4.63 3iavA1 ASN 321 HB2 0.09 0.12 0.09 -0.04 2.88 3.13 3iavA1 ASN 321 HB3 0.13 -0.08 -0.07 -0.04 2.79 2.72 3iavA1 ASN 321 HD21 0.08 -0.35 -0.01 -0.04 7.03 6.72 3iavA1 ASN 321 HD22 0.11 0.75 0.07 -0.04 7.74 8.63 3iavA1 ILE 322 H -0.04 0.60 -0.19 -0.55 8.25 8.07 3iavA1 ILE 322 HA -0.03 0.16 0.87 -0.75 4.18 4.42 3iavA1 ILE 322 HB 0.01 -0.15 -0.14 -0.04 1.89 1.57 3iavA1 ILE 322 HG12 0.02 0.07 -0.07 -0.04 1.49 1.48 3iavA1 ILE 322 HG13 0.01 0.04 -0.12 -0.04 1.21 1.09 3iavA1 ILE 322 HG23 0.01 0.07 -0.02 -0.04 0.93 0.95 3iavA1 ILE 322 HD13 0.06 -0.00 -0.10 -0.04 0.88 0.80 3iavA1 LEU 323 H -0.05 0.68 0.33 -0.55 8.37 8.78 3iavA1 LEU 323 HA -0.02 0.27 1.03 -0.75 4.35 4.88 3iavA1 LEU 323 HB2 -0.15 -0.06 -0.02 -0.04 1.64 1.36 3iavA1 LEU 323 HB3 -0.02 -0.00 -0.05 -0.04 1.64 1.52 3iavA1 LEU 323 HG -0.17 0.05 -0.26 -0.04 1.64 1.23 3iavA1 LEU 323 HD13 -0.60 -0.05 -0.17 -0.04 0.93 0.07 3iavA1 LEU 323 HD23 -0.08 0.04 -0.14 -0.04 0.89 0.67 3iavA1 THR 324 H -0.04 0.32 0.22 -0.55 8.28 8.24 3iavA1 THR 324 HA -0.24 0.48 1.04 -0.75 4.39 4.91 3iavA1 THR 324 HB -1.47 0.03 0.07 -0.04 4.32 2.91 3iavA1 THR 324 HG23 -0.09 -0.00 -0.21 -0.04 1.22 0.88 3iavA1 GLY 325 H -0.46 0.47 0.39 -0.55 8.43 8.27 3iavA1 GLY 325 HA2 -0.39 0.04 0.51 -0.51 4.01 3.66 3iavA1 GLY 325 HA3 -0.14 0.03 0.47 -0.51 4.01 3.85 3iavA1 PHE 326 H 0.07 0.57 0.36 -0.55 8.34 8.79 3iavA1 PHE 326 HA 0.09 0.39 1.15 -0.75 4.62 5.50 3iavA1 PHE 326 HB2 -0.76 -0.10 0.12 -0.04 3.15 2.37 3iavA1 PHE 326 HB3 -1.17 0.09 0.19 -0.04 3.06 2.13 3iavA1 PHE 326 HD2 0.09 0.07 -0.04 -0.04 7.28 7.37 3iavA1 PHE 326 HE2 -0.01 -0.00 -0.09 -0.04 7.38 7.23 3iavA1 PHE 326 HZ 0.21 0.01 -0.10 -0.04 7.32 7.40 3iavA1 GLY 327 H 0.16 0.62 0.42 -0.55 8.43 9.08 3iavA1 GLY 327 HA2 0.25 0.07 0.44 -0.51 4.01 4.26 3iavA1 GLY 327 HA3 0.24 0.02 0.40 -0.51 4.01 4.16 3iavA1 ARG 328 H 0.21 0.19 0.23 -0.55 8.46 8.53 3iavA1 ARG 328 HA 0.20 0.47 0.74 -0.75 4.34 5.00 3iavA1 ARG 328 HB2 0.16 -0.11 -0.03 -0.04 1.90 1.87 3iavA1 ARG 328 HB3 0.14 -0.16 -0.28 -0.04 1.80 1.46 3iavA1 ARG 328 HG2 0.23 0.21 -0.32 -0.04 1.67 1.75 3iavA1 ARG 328 HG3 0.34 -0.09 -0.41 -0.04 1.67 1.47 3iavA1 ARG 328 HD2 0.07 -0.14 -0.12 -0.04 3.22 2.98 3iavA1 ARG 328 HD3 0.12 0.07 -0.18 -0.04 3.22 3.19 3iavA1 VAL 329 H 0.12 0.86 0.14 -0.55 8.24 8.82 3iavA1 VAL 329 HA 0.10 0.04 0.88 -0.75 4.13 4.40 3iavA1 VAL 329 HB 0.10 0.14 0.10 -0.04 2.12 2.42 3iavA1 VAL 329 HG13 0.08 0.00 -0.11 -0.04 0.97 0.90 3iavA1 VAL 329 HG23 0.13 0.02 -0.22 -0.04 0.95 0.84 3iavA1 GLU 330 H 0.07 0.12 0.11 -0.55 8.60 8.35 3iavA1 GLU 330 HA 0.06 0.07 0.38 -0.75 4.29 4.03 3iavA1 GLU 330 HB2 0.05 0.22 0.02 -0.04 2.09 2.35 3iavA1 GLU 330 HB3 0.04 0.00 0.31 -0.04 1.99 2.31 3iavA1 GLU 330 HG2 0.04 -0.07 0.15 -0.04 2.34 2.43 3iavA1 GLU 330 HG3 0.05 -0.01 -0.07 -0.04 2.34 2.27 3iavA1 GLY 331 H 0.09 -0.04 -0.42 -0.55 8.43 7.51 3iavA1 GLY 331 HA2 0.11 -0.02 0.20 -0.51 4.01 3.79 3iavA1 GLY 331 HA3 0.10 0.25 0.36 -0.51 4.01 4.21 3iavA1 ARG 332 H 0.08 0.41 -0.44 -0.55 8.46 7.95 3iavA1 ARG 332 HA 0.05 0.31 0.84 -0.75 4.34 4.79 3iavA1 ARG 332 HB2 0.07 0.00 0.13 -0.04 1.90 2.06 3iavA1 ARG 332 HB3 0.06 0.19 0.04 -0.04 1.80 2.04 3iavA1 ARG 332 HG2 0.02 0.08 -0.05 -0.04 1.67 1.67 3iavA1 ARG 332 HG3 0.04 -0.11 -0.20 -0.04 1.67 1.35 3iavA1 ARG 332 HD2 0.04 -0.03 0.00 -0.04 3.22 3.19 3iavA1 ARG 332 HD3 0.03 0.08 0.01 -0.04 3.22 3.30 3iavA1 PRO 333 HA 0.27 0.16 0.73 -0.51 4.44 5.09 3iavA1 PRO 333 HB2 0.13 0.09 0.18 -0.04 2.28 2.64 3iavA1 PRO 333 HB3 0.31 -0.04 0.25 -0.04 2.02 2.50 3iavA1 PRO 333 HG2 0.02 0.15 0.11 -0.04 2.03 2.28 3iavA1 PRO 333 HG3 0.09 -0.09 0.15 -0.04 2.03 2.14 3iavA1 PRO 333 HD2 0.05 0.12 0.12 -0.04 3.68 3.93 3iavA1 PRO 333 HD3 0.05 0.24 0.38 -0.04 3.65 4.27 3iavA1 VAL 334 H 0.26 0.44 0.42 -0.55 8.24 8.81 3iavA1 VAL 334 HA 0.18 0.29 0.81 -0.75 4.13 4.66 3iavA1 VAL 334 HB 0.16 0.04 -0.03 -0.04 2.12 2.25 3iavA1 VAL 334 HG13 0.13 0.03 -0.22 -0.04 0.97 0.86 3iavA1 VAL 334 HG23 0.19 -0.05 -0.35 -0.04 0.95 0.70 3iavA1 GLY 335 H 0.18 0.88 0.37 -0.55 8.43 9.31 3iavA1 GLY 335 HA2 0.19 0.22 1.08 -0.51 4.01 5.00 3iavA1 GLY 335 HA3 0.13 0.04 0.37 -0.51 4.01 4.04 3iavA1 ILE 336 H 0.29 0.57 0.38 -0.55 8.25 8.94 3iavA1 ILE 336 HA 0.19 0.34 1.10 -0.75 4.18 5.06 3iavA1 ILE 336 HB 0.12 -0.07 -0.14 -0.04 1.89 1.76 3iavA1 ILE 336 HG12 0.07 -0.09 -0.25 -0.04 1.49 1.18 3iavA1 ILE 336 HG13 0.19 0.16 -0.43 -0.04 1.21 1.09 3iavA1 ILE 336 HG23 -0.05 -0.02 -0.27 -0.04 0.93 0.55 3iavA1 ILE 336 HD13 0.23 0.02 -0.49 -0.04 0.88 0.60 3iavA1 VAL 337 H 0.18 0.65 0.38 -0.55 8.24 8.90 3iavA1 VAL 337 HA 0.06 0.35 0.96 -0.75 4.13 4.75 3iavA1 VAL 337 HB 0.21 -0.02 0.07 -0.04 2.12 2.34 3iavA1 VAL 337 HG13 0.15 -0.03 -0.12 -0.04 0.97 0.93 3iavA1 VAL 337 HG23 0.21 0.01 -0.16 -0.04 0.95 0.97 3iavA1 ALA 338 H 0.01 0.47 0.32 -0.55 8.40 8.65 3iavA1 ALA 338 HA 0.06 0.26 0.91 -0.75 4.34 4.83 3iavA1 ALA 338 HB3 -0.03 -0.00 -0.07 -0.04 1.41 1.27 3iavA1 ASN 339 H -0.01 0.34 0.33 -0.55 8.53 8.64 3iavA1 ASN 339 HA -0.03 0.18 0.71 -0.75 4.76 4.87 3iavA1 ASN 339 HB2 -0.04 -0.13 0.13 -0.04 2.88 2.80 3iavA1 ASN 339 HB3 -0.03 0.25 0.21 -0.04 2.79 3.19 3iavA1 ASN 339 HD21 0.01 -0.07 -0.04 -0.04 7.03 6.89 3iavA1 ASN 339 HD22 0.00 0.13 0.02 -0.04 7.74 7.85 3iavA1 GLN 340 H -0.07 0.72 0.24 -0.55 8.47 8.81 3iavA1 GLN 340 HA -0.18 0.06 0.90 -0.75 4.36 4.37 3iavA1 GLN 340 HB2 -0.14 0.05 -0.08 -0.04 2.15 1.93 3iavA1 GLN 340 HB3 -0.10 0.14 0.17 -0.04 2.02 2.18 3iavA1 GLN 340 HG2 -0.08 0.19 0.01 -0.04 2.40 2.49 3iavA1 GLN 340 HG3 -0.12 -0.27 -0.12 -0.04 2.39 1.84 3iavA1 GLN 340 HE21 0.11 -0.22 0.06 -0.04 6.97 6.88 3iavA1 GLN 340 HE22 0.08 0.17 -0.00 -0.04 7.69 7.90 3iavA1 PRO 341 HA -0.10 0.12 0.08 -0.51 4.44 4.02 3iavA1 PRO 341 HB2 -0.41 -0.08 0.12 -0.04 2.28 1.86 3iavA1 PRO 341 HB3 -0.17 0.08 0.06 -0.04 2.02 1.96 3iavA1 PRO 341 HG2 -0.95 0.01 0.06 -0.04 2.03 1.11 3iavA1 PRO 341 HG3 -0.21 0.13 0.03 -0.04 2.03 1.95 3iavA1 PRO 341 HD2 -0.46 0.02 0.30 -0.04 3.68 3.49 3iavA1 PRO 341 HD3 -0.26 0.45 0.11 -0.04 3.65 3.91 3iavA1 MET 342 H -0.16 0.12 -0.29 -0.55 8.47 7.58 3iavA1 MET 342 HA -0.07 0.18 0.70 -0.75 4.52 4.57 3iavA1 MET 342 HB2 -0.06 0.00 0.13 -0.04 2.15 2.18 3iavA1 MET 342 HB3 -0.07 -0.00 -0.04 -0.04 2.03 1.88 3iavA1 MET 342 HG2 -0.11 -0.05 0.02 -0.04 2.63 2.45 3iavA1 MET 342 HG3 -0.06 0.07 -0.09 -0.04 2.56 2.44 3iavA1 MET 342 HE3 -0.01 0.01 -0.03 -0.04 2.10 2.03 3iavA1 GLN 343 H -0.12 0.53 -0.42 -0.55 8.47 7.92 3iavA1 GLN 343 HA -0.30 0.11 0.85 -0.75 4.36 4.27 3iavA1 GLN 343 HB2 -0.19 0.18 -0.02 -0.04 2.15 2.07 3iavA1 GLN 343 HB3 -0.50 -0.10 -0.22 -0.04 2.02 1.16 3iavA1 GLN 343 HG2 -0.14 -0.12 -0.39 -0.04 2.40 1.71 3iavA1 GLN 343 HG3 -0.16 0.17 -0.17 -0.04 2.39 2.18 3iavA1 GLN 343 HE21 -0.12 -0.05 0.01 -0.04 6.97 6.76 3iavA1 GLN 343 HE22 -0.10 -0.04 -0.10 -0.04 7.69 7.41 3iavA1 PHE 344 H -0.14 0.20 0.08 -0.55 8.34 7.93 3iavA1 PHE 344 HA -0.02 0.03 0.33 -0.75 4.62 4.21 3iavA1 PHE 344 HB2 -0.03 0.23 0.00 -0.04 3.15 3.31 3iavA1 PHE 344 HB3 -0.02 -0.03 0.19 -0.04 3.06 3.16 3iavA1 PHE 344 HD2 -0.04 0.02 -0.00 -0.04 7.28 7.23 3iavA1 PHE 344 HE2 -0.05 -0.00 0.01 -0.04 7.38 7.30 3iavA1 PHE 344 HZ -0.04 0.03 0.01 -0.04 7.32 7.29 3iavA1 ALA 345 H 0.02 0.10 -0.43 -0.55 8.40 7.55 3iavA1 ALA 345 HA 0.00 0.27 0.34 -0.75 4.34 4.19 3iavA1 ALA 345 HB3 0.04 0.03 0.03 -0.04 1.41 1.46 3iavA1 GLY 346 H 0.01 0.55 -0.37 -0.55 8.43 8.07 3iavA1 GLY 346 HA2 -0.02 0.14 0.30 -0.51 4.01 3.92 3iavA1 GLY 346 HA3 -0.03 0.08 0.39 -0.51 4.01 3.94 3iavA1 CYS 347 H 0.06 0.35 -0.28 -0.55 8.50 8.08 3iavA1 CYS 347 HA -0.01 -0.01 0.48 -0.75 4.58 4.29 3iavA1 CYS 347 HB2 0.01 -0.04 -0.10 -0.04 2.97 2.80 3iavA1 CYS 347 HB3 0.03 0.04 0.05 -0.04 2.97 3.05 3iavA1 LEU 348 H -0.03 0.48 0.38 -0.55 8.37 8.65 3iavA1 LEU 348 HA 0.06 0.17 0.80 -0.75 4.35 4.63 3iavA1 LEU 348 HB2 -0.02 -0.04 0.11 -0.04 1.64 1.66 3iavA1 LEU 348 HB3 0.21 -0.01 -0.04 -0.04 1.64 1.76 3iavA1 LEU 348 HG 0.00 0.08 -0.04 -0.04 1.64 1.64 3iavA1 LEU 348 HD13 0.06 -0.01 -0.05 -0.04 0.93 0.88 3iavA1 LEU 348 HD23 0.08 0.02 -0.07 -0.04 0.89 0.88 3iavA1 ASP 349 H 0.07 0.19 0.18 -0.55 8.40 8.29 3iavA1 ASP 349 HA 0.07 0.17 0.74 -0.75 4.63 4.85 3iavA1 ASP 349 HB2 -0.04 -0.07 0.18 -0.04 2.71 2.75 3iavA1 ASP 349 HB3 -0.03 0.11 -0.14 -0.04 2.70 2.60 3iavA1 ILE 350 H 0.00 0.16 0.14 -0.55 8.25 8.00 3iavA1 ILE 350 HA 0.03 0.11 0.38 -0.75 4.18 3.95 3iavA1 ILE 350 HB 0.01 -0.06 0.14 -0.04 1.89 1.94 3iavA1 ILE 350 HG12 0.01 0.00 -0.06 -0.04 1.49 1.40 3iavA1 ILE 350 HG13 0.00 -0.11 0.09 -0.04 1.21 1.15 3iavA1 ILE 350 HG23 0.05 0.05 -0.20 -0.04 0.93 0.79 3iavA1 ILE 350 HD13 0.01 0.07 -0.08 -0.04 0.88 0.84 3iavA1 THR 351 H -0.02 0.06 -0.03 -0.55 8.28 7.74 3iavA1 THR 351 HA 0.09 0.18 0.32 -0.75 4.39 4.23 3iavA1 THR 351 HB -0.80 0.12 -0.02 -0.04 4.32 3.58 3iavA1 THR 351 HG23 0.02 0.02 0.03 -0.04 1.22 1.26 3iavA1 ALA 352 H -0.03 -0.05 -0.26 -0.55 8.40 7.51 3iavA1 ALA 352 HA -0.02 0.23 0.44 -0.75 4.34 4.23 3iavA1 ALA 352 HB3 0.03 -0.04 0.05 -0.04 1.41 1.40 3iavA1 SER 353 H 0.06 0.33 -0.21 -0.55 8.46 8.10 3iavA1 SER 353 HA 0.09 0.04 0.45 -0.75 4.49 4.32 3iavA1 SER 353 HB2 0.07 0.11 0.16 -0.04 3.95 4.25 3iavA1 SER 353 HB3 0.08 0.03 0.09 -0.04 3.93 4.09 3iavA1 GLU 354 H 0.09 0.44 -0.07 -0.55 8.60 8.52 3iavA1 GLU 354 HA 0.07 0.06 0.47 -0.75 4.29 4.13 3iavA1 GLU 354 HB2 0.16 0.04 0.06 -0.04 2.09 2.31 3iavA1 GLU 354 HB3 0.09 0.05 0.02 -0.04 1.99 2.11 3iavA1 GLU 354 HG2 0.05 0.05 0.03 -0.04 2.34 2.43 3iavA1 GLU 354 HG3 0.07 0.10 0.04 -0.04 2.34 2.51 3iavA1 LYS 355 H 0.15 0.39 -0.23 -0.55 8.42 8.18 3iavA1 LYS 355 HA 0.20 0.09 0.41 -0.75 4.32 4.26 3iavA1 LYS 355 HB2 0.32 -0.01 0.07 -0.04 1.87 2.21 3iavA1 LYS 355 HB3 0.11 -0.02 0.18 -0.04 1.79 2.02 3iavA1 LYS 355 HG2 0.10 -0.03 -0.29 -0.04 1.46 1.20 3iavA1 LYS 355 HG3 0.21 -0.02 -0.02 -0.04 1.46 1.59 3iavA1 LYS 355 HD2 0.19 0.02 -0.05 -0.04 1.69 1.81 3iavA1 LYS 355 HD3 0.04 -0.09 0.02 -0.04 1.68 1.61 3iavA1 LYS 355 HE2 0.00 -0.19 -0.10 -0.04 2.99 2.66 3iavA1 LYS 355 HE3 0.07 -0.04 0.06 -0.04 2.99 3.04 3iavA1 ALA 356 H 0.10 0.53 -0.08 -0.55 8.40 8.40 3iavA1 ALA 356 HA 0.13 0.07 0.40 -0.75 4.34 4.20 3iavA1 ALA 356 HB3 0.08 -0.01 0.06 -0.04 1.41 1.50 3iavA1 ALA 357 H 0.08 0.50 -0.22 -0.55 8.40 8.21 3iavA1 ALA 357 HA -0.02 0.00 0.34 -0.75 4.34 3.90 3iavA1 ALA 357 HB3 0.05 0.00 -0.05 -0.04 1.41 1.36 3iavA1 ARG 358 H 0.08 0.53 -0.11 -0.55 8.46 8.41 3iavA1 ARG 358 HA 0.03 0.02 0.39 -0.75 4.34 4.02 3iavA1 ARG 358 HB2 0.06 -0.02 0.12 -0.04 1.90 2.02 3iavA1 ARG 358 HB3 0.12 0.08 0.09 -0.04 1.80 2.05 3iavA1 ARG 358 HG2 0.04 0.07 -0.06 -0.04 1.67 1.68 3iavA1 ARG 358 HG3 0.01 -0.07 0.08 -0.04 1.67 1.64 3iavA1 ARG 358 HD2 0.01 -0.08 0.02 -0.04 3.22 3.12 3iavA1 ARG 358 HD3 0.04 0.01 0.01 -0.04 3.22 3.25 3iavA1 PHE 359 H 0.23 0.37 -0.28 -0.55 8.34 8.10 3iavA1 PHE 359 HA 0.05 0.04 0.39 -0.75 4.62 4.35 3iavA1 PHE 359 HB2 0.08 0.08 0.13 -0.04 3.15 3.39 3iavA1 PHE 359 HB3 0.02 0.06 0.14 -0.04 3.06 3.23 3iavA1 PHE 359 HD2 0.09 0.02 -0.05 -0.04 7.28 7.29 3iavA1 PHE 359 HE2 -0.23 -0.05 0.04 -0.04 7.38 7.10 3iavA1 PHE 359 HZ -1.30 0.12 -0.07 -0.04 7.32 6.03 3iavA1 VAL 360 H 0.05 0.64 -0.09 -0.55 8.24 8.30 3iavA1 VAL 360 HA -0.14 0.02 0.41 -0.75 4.13 3.66 3iavA1 VAL 360 HB -0.18 0.07 0.11 -0.04 2.12 2.08 3iavA1 VAL 360 HG13 -0.26 -0.01 -0.25 -0.04 0.97 0.42 3iavA1 VAL 360 HG23 -0.32 0.03 -0.03 -0.04 0.95 0.59 3iavA1 ARG 361 H -0.04 0.50 -0.12 -0.55 8.46 8.25 3iavA1 ARG 361 HA -0.04 0.02 0.42 -0.75 4.34 3.98 3iavA1 ARG 361 HB2 -0.01 0.10 0.12 -0.04 1.90 2.06 3iavA1 ARG 361 HB3 -0.01 -0.04 0.05 -0.04 1.80 1.75 3iavA1 ARG 361 HG2 0.00 -0.06 0.07 -0.04 1.67 1.64 3iavA1 ARG 361 HG3 0.01 0.09 -0.00 -0.04 1.67 1.73 3iavA1 ARG 361 HD2 0.08 0.02 -0.01 -0.04 3.22 3.27 3iavA1 ARG 361 HD3 0.13 -0.07 -0.05 -0.04 3.22 3.18 3iavA1 THR 362 H -0.07 0.52 -0.25 -0.55 8.28 7.93 3iavA1 THR 362 HA 0.04 -0.01 0.45 -0.75 4.39 4.11 3iavA1 THR 362 HB -0.11 0.09 0.17 -0.04 4.32 4.44 3iavA1 THR 362 HG23 0.17 -0.03 -0.06 -0.04 1.22 1.26 3iavA1 CYS 363 H -0.21 0.54 -0.03 -0.55 8.50 8.25 3iavA1 CYS 363 HA 0.12 0.01 0.35 -0.75 4.58 4.31 3iavA1 CYS 363 HB2 -0.14 0.05 0.17 -0.04 2.97 3.01 3iavA1 CYS 363 HB3 -0.00 0.27 -0.03 -0.04 2.97 3.17 3iavA1 ASP 364 H -0.05 0.61 -0.11 -0.55 8.40 8.30 3iavA1 ASP 364 HA -0.00 0.01 0.38 -0.75 4.63 4.26 3iavA1 ASP 364 HB2 -0.03 0.03 0.11 -0.04 2.71 2.77 3iavA1 ASP 364 HB3 -0.04 0.06 0.13 -0.04 2.70 2.81 3iavA1 ALA 365 H -0.09 0.61 -0.09 -0.55 8.40 8.28 3iavA1 ALA 365 HA -0.20 -0.03 0.45 -0.75 4.34 3.81 3iavA1 ALA 365 HB3 -0.41 0.00 0.16 -0.04 1.41 1.12 3iavA1 PHE 366 H 0.02 0.41 -0.34 -0.55 8.34 7.88 3iavA1 PHE 366 HA 0.02 0.22 0.95 -0.75 4.62 5.06 3iavA1 PHE 366 HB2 0.05 0.03 0.08 -0.04 3.15 3.27 3iavA1 PHE 366 HB3 0.03 0.00 0.15 -0.04 3.06 3.20 3iavA1 PHE 366 HD2 0.04 0.11 -0.20 -0.04 7.28 7.20 3iavA1 PHE 366 HE2 0.03 -0.03 -0.46 -0.04 7.38 6.88 3iavA1 PHE 366 HZ 0.04 -0.05 -0.45 -0.04 7.32 6.81 3iavA1 ASN 367 H 0.02 0.40 -0.33 -0.55 8.53 8.08 3iavA1 ASN 367 HA 0.04 -0.04 0.33 -0.75 4.76 4.33 3iavA1 ASN 367 HB2 0.07 0.20 -0.01 -0.04 2.88 3.10 3iavA1 ASN 367 HB3 0.04 -0.13 0.18 -0.04 2.79 2.84 3iavA1 ASN 367 HD21 0.03 0.32 -0.05 -0.04 7.03 7.30 3iavA1 ASN 367 HD22 0.07 0.45 -0.19 -0.04 7.74 8.03 3iavA1 VAL 368 H 0.10 0.64 -0.11 -0.55 8.24 8.32 3iavA1 VAL 368 HA 0.11 0.23 0.89 -0.75 4.13 4.60 3iavA1 VAL 368 HB 0.16 -0.18 0.10 -0.04 2.12 2.16 3iavA1 VAL 368 HG13 0.27 0.04 -0.23 -0.04 0.97 1.01 3iavA1 VAL 368 HG23 0.17 0.04 -0.05 -0.04 0.95 1.07 3iavA1 PRO 369 HA 0.06 0.14 0.44 -0.51 4.44 4.58 3iavA1 PRO 369 HB2 0.09 -0.11 0.02 -0.04 2.28 2.24 3iavA1 PRO 369 HB3 0.06 -0.04 0.06 -0.04 2.02 2.06 3iavA1 PRO 369 HG2 0.07 -0.02 0.12 -0.04 2.03 2.16 3iavA1 PRO 369 HG3 0.06 0.07 0.13 -0.04 2.03 2.24 3iavA1 PRO 369 HD2 0.11 0.29 0.38 -0.04 3.68 4.42 3iavA1 PRO 369 HD3 0.08 0.35 0.41 -0.04 3.65 4.44 3iavA1 VAL 370 H 0.07 0.64 0.28 -0.55 8.24 8.67 3iavA1 VAL 370 HA 0.11 0.21 1.08 -0.75 4.13 4.77 3iavA1 VAL 370 HB 0.11 0.00 0.10 -0.04 2.12 2.29 3iavA1 VAL 370 HG13 0.16 -0.05 -0.30 -0.04 0.97 0.74 3iavA1 VAL 370 HG23 0.02 0.03 -0.12 -0.04 0.95 0.84 3iavA1 LEU 371 H 0.13 0.79 0.35 -0.55 8.37 9.09 3iavA1 LEU 371 HA -0.04 0.28 1.01 -0.75 4.35 4.85 3iavA1 LEU 371 HB2 0.18 -0.05 0.10 -0.04 1.64 1.82 3iavA1 LEU 371 HB3 -0.08 -0.07 -0.04 -0.04 1.64 1.41 3iavA1 LEU 371 HG 0.11 0.11 -0.14 -0.04 1.64 1.68 3iavA1 LEU 371 HD13 0.16 -0.03 -0.17 -0.04 0.93 0.86 3iavA1 LEU 371 HD23 0.03 0.00 -0.17 -0.04 0.89 0.72 3iavA1 THR 372 H -0.19 0.64 0.46 -0.55 8.28 8.64 3iavA1 THR 372 HA 0.06 0.39 1.19 -0.75 4.39 5.27 3iavA1 THR 372 HB -0.13 -0.02 0.09 -0.04 4.32 4.21 3iavA1 THR 372 HG23 -0.03 -0.03 -0.28 -0.04 1.22 0.84 3iavA1 PHE 373 H 0.18 0.61 0.45 -0.55 8.34 9.03 3iavA1 PHE 373 HA -0.15 0.29 1.06 -0.75 4.62 5.07 3iavA1 PHE 373 HB2 -0.12 -0.05 0.18 -0.04 3.15 3.12 3iavA1 PHE 373 HB3 -0.17 -0.06 0.03 -0.04 3.06 2.81 3iavA1 PHE 373 HD2 -0.14 0.03 -0.13 -0.04 7.28 6.99 3iavA1 PHE 373 HE2 -0.00 0.02 -0.21 -0.04 7.38 7.15 3iavA1 PHE 373 HZ 0.02 0.03 -0.18 -0.04 7.32 7.14 3iavA1 VAL 374 H -0.13 0.72 0.42 -0.55 8.24 8.70 3iavA1 VAL 374 HA -0.03 0.11 1.07 -0.75 4.13 4.53 3iavA1 VAL 374 HB -0.10 -0.10 0.08 -0.04 2.12 1.96 3iavA1 VAL 374 HG13 -0.04 0.03 -0.07 -0.04 0.97 0.84 3iavA1 VAL 374 HG23 -0.11 0.06 -0.21 -0.04 0.95 0.64 3iavA1 ASP 375 H -0.03 0.23 0.04 -0.55 8.40 8.08 3iavA1 ASP 375 HA -0.02 -0.00 0.60 -0.75 4.63 4.46 3iavA1 ASP 375 HB2 0.03 -0.00 -0.03 -0.04 2.71 2.66 3iavA1 ASP 375 HB3 -0.03 0.08 0.15 -0.04 2.70 2.86 3iavA1 VAL 376 H -0.01 0.82 0.16 -0.55 8.24 8.66 3iavA1 VAL 376 HA 0.00 0.40 0.92 -0.75 4.13 4.69 3iavA1 VAL 376 HB -0.03 0.10 -0.02 -0.04 2.12 2.13 3iavA1 VAL 376 HG13 -0.03 -0.01 -0.04 -0.04 0.97 0.84 3iavA1 VAL 376 HG23 -0.10 -0.04 -0.04 -0.04 0.95 0.72 3iavA1 PRO 377 HA 0.33 0.04 0.55 -0.51 4.44 4.85 3iavA1 PRO 377 HB2 -0.01 -0.06 0.01 -0.04 2.28 2.19 3iavA1 PRO 377 HB3 0.08 0.04 0.06 -0.04 2.02 2.15 3iavA1 PRO 377 HG2 0.01 -0.04 -0.04 -0.04 2.03 1.92 3iavA1 PRO 377 HG3 0.02 0.13 0.04 -0.04 2.03 2.18 3iavA1 PRO 377 HD2 0.01 0.16 -0.12 -0.04 3.68 3.70 3iavA1 PRO 377 HD3 0.04 0.30 0.05 -0.04 3.65 3.99 3iavA1 GLY 378 H -0.07 0.25 -0.12 -0.55 8.43 7.96 3iavA1 GLY 378 HA2 -0.30 0.03 0.24 -0.51 4.01 3.46 3iavA1 GLY 378 HA3 -0.10 0.13 0.67 -0.51 4.01 4.20 3iavA1 PHE 379 H -0.00 0.10 0.15 -0.55 8.34 8.04 3iavA1 PHE 379 HA 0.01 0.26 0.91 -0.75 4.62 5.06 3iavA1 PHE 379 HB2 0.00 -0.05 0.02 -0.04 3.15 3.08 3iavA1 PHE 379 HB3 0.00 0.06 0.03 -0.04 3.06 3.11 3iavA1 PHE 379 HD2 0.02 0.03 -0.03 -0.04 7.28 7.27 3iavA1 PHE 379 HE2 0.04 0.01 -0.05 -0.04 7.38 7.34 3iavA1 PHE 379 HZ 0.04 0.04 -0.35 -0.04 7.32 7.01 3iavA1 LEU 380 H 0.11 0.69 0.29 -0.55 8.37 8.91 3iavA1 LEU 380 HA 0.00 0.11 0.45 -0.75 4.35 4.16 3iavA1 LEU 380 HB2 -0.04 0.05 -0.03 -0.04 1.64 1.59 3iavA1 LEU 380 HB3 -0.03 -0.15 0.15 -0.04 1.64 1.57 3iavA1 LEU 380 HG -0.11 0.12 -0.15 -0.04 1.64 1.47 3iavA1 LEU 380 HD13 -0.14 0.01 0.03 -0.04 0.93 0.79 3iavA1 LEU 380 HD23 -0.29 -0.03 -0.02 -0.04 0.89 0.51 3iavA1 PRO 381 HA -0.00 0.02 0.53 -0.51 4.44 4.48 3iavA1 PRO 381 HB2 -0.02 -0.01 0.06 -0.04 2.28 2.26 3iavA1 PRO 381 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.04 3iavA1 PRO 381 HG2 -0.01 0.01 0.09 -0.04 2.03 2.07 3iavA1 PRO 381 HG3 0.02 0.08 0.08 -0.04 2.03 2.17 3iavA1 PRO 381 HD2 -0.02 0.04 0.23 -0.04 3.68 3.89 3iavA1 PRO 381 HD3 0.01 0.35 0.36 -0.04 3.65 4.33 3iavA1 GLY 382 H -0.04 0.16 0.12 -0.55 8.43 8.13 3iavA1 GLY 382 HA2 -0.06 0.05 0.41 -0.51 4.01 3.89 3iavA1 GLY 382 HA3 -0.06 0.13 0.53 -0.51 4.01 4.10 3iavA1 VAL 383 H -0.09 0.24 0.18 -0.55 8.24 8.02 3iavA1 VAL 383 HA -0.20 0.10 0.49 -0.75 4.13 3.77 3iavA1 VAL 383 HB -0.13 0.00 0.16 -0.04 2.12 2.11 3iavA1 VAL 383 HG13 -0.45 0.02 -0.05 -0.04 0.97 0.46 3iavA1 VAL 383 HG23 -0.11 0.02 0.09 -0.04 0.95 0.92 3iavA1 ASP 384 H -0.09 0.11 -0.12 -0.55 8.40 7.75 3iavA1 ASP 384 HA -0.04 0.10 0.35 -0.75 4.63 4.29 3iavA1 ASP 384 HB2 -0.02 0.09 0.01 -0.04 2.71 2.75 3iavA1 ASP 384 HB3 -0.04 0.03 0.08 -0.04 2.70 2.73 3iavA1 GLN 385 H -0.06 0.11 -0.37 -0.55 8.47 7.60 3iavA1 GLN 385 HA -0.02 0.05 0.41 -0.75 4.36 4.05 3iavA1 GLN 385 HB2 -0.04 0.17 0.13 -0.04 2.15 2.37 3iavA1 GLN 385 HB3 -0.03 -0.04 0.02 -0.04 2.02 1.94 3iavA1 GLN 385 HG2 -0.06 -0.10 -0.05 -0.04 2.40 2.16 3iavA1 GLN 385 HG3 -0.04 0.34 -0.05 -0.04 2.39 2.60 3iavA1 GLN 385 HE21 -0.05 -0.06 0.04 -0.04 6.97 6.86 3iavA1 GLN 385 HE22 -0.06 0.02 -0.05 -0.04 7.69 7.56 3iavA1 GLU 386 H -0.07 0.37 -0.12 -0.55 8.60 8.23 3iavA1 GLU 386 HA -0.01 -0.05 0.52 -0.75 4.29 4.00 3iavA1 GLU 386 HB2 -0.11 0.09 0.26 -0.04 2.09 2.28 3iavA1 GLU 386 HB3 0.04 0.03 0.01 -0.04 1.99 2.03 3iavA1 GLU 386 HG2 -0.05 -0.00 0.06 -0.04 2.34 2.31 3iavA1 GLU 386 HG3 -0.03 0.01 0.04 -0.04 2.34 2.32 3iavA1 HIS 387 H -0.03 0.60 0.09 -0.55 8.41 8.52 3iavA1 HIS 387 HA -0.01 0.06 0.45 -0.75 4.63 4.37 3iavA1 HIS 387 HB2 -0.01 0.01 0.09 -0.04 3.26 3.31 3iavA1 HIS 387 HB3 -0.01 0.02 0.05 -0.04 3.20 3.21 3iavA1 HIS 387 HD2 -0.01 -0.01 -0.01 -0.04 6.97 6.89 3iavA1 HIS 387 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.70 3iavA1 ASP 388 H 0.05 0.39 -0.40 -0.55 8.40 7.89 3iavA1 ASP 388 HA 0.04 0.12 0.61 -0.75 4.63 4.64 3iavA1 ASP 388 HB2 0.02 0.04 0.12 -0.04 2.71 2.84 3iavA1 ASP 388 HB3 0.02 -0.03 0.10 -0.04 2.70 2.75 3iavA1 GLY 389 H 0.03 0.33 -0.41 -0.55 8.43 7.83 3iavA1 GLY 389 HA2 0.01 0.01 0.31 -0.51 4.01 3.83 3iavA1 GLY 389 HA3 0.01 0.21 0.71 -0.51 4.01 4.42 3iavA1 ILE 390 H -0.01 0.56 0.23 -0.55 8.25 8.49 3iavA1 ILE 390 HA -0.01 0.03 0.34 -0.75 4.18 3.79 3iavA1 ILE 390 HB -0.03 0.05 0.06 -0.04 1.89 1.93 3iavA1 ILE 390 HG12 -0.08 0.02 -0.09 -0.04 1.49 1.30 3iavA1 ILE 390 HG13 -0.13 0.02 -0.17 -0.04 1.21 0.89 3iavA1 ILE 390 HG23 -0.06 0.02 -0.10 -0.04 0.93 0.74 3iavA1 ILE 390 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.71 3iavA1 ILE 391 H -0.03 0.11 -0.25 -0.55 8.25 7.53 3iavA1 ILE 391 HA -0.08 0.07 0.34 -0.75 4.18 3.76 3iavA1 ILE 391 HB -0.02 -0.02 0.07 -0.04 1.89 1.88 3iavA1 ILE 391 HG12 -0.06 0.03 0.02 -0.04 1.49 1.43 3iavA1 ILE 391 HG13 -0.05 -0.09 0.04 -0.04 1.21 1.07 3iavA1 ILE 391 HG23 -0.03 0.03 -0.14 -0.04 0.93 0.75 3iavA1 ILE 391 HD13 -0.02 0.02 0.01 -0.04 0.88 0.85 3iavA1 ARG 392 H -0.02 0.15 -0.14 -0.55 8.46 7.90 3iavA1 ARG 392 HA -0.01 0.16 0.66 -0.75 4.34 4.40 3iavA1 ARG 392 HB2 -0.02 -0.02 0.04 -0.04 1.90 1.87 3iavA1 ARG 392 HB3 -0.01 -0.04 0.05 -0.04 1.80 1.75 3iavA1 ARG 392 HG2 -0.01 -0.06 0.13 -0.04 1.67 1.70 3iavA1 ARG 392 HG3 -0.01 0.13 -0.10 -0.04 1.67 1.65 3iavA1 ARG 392 HD2 -0.02 -0.07 -0.03 -0.04 3.22 3.07 3iavA1 ARG 392 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.14 3iavA1 ARG 393 H -0.01 0.54 -0.01 -0.55 8.46 8.43 3iavA1 ARG 393 HA 0.00 0.21 0.53 -0.75 4.34 4.33 3iavA1 ARG 393 HB2 0.01 -0.12 -0.01 -0.04 1.90 1.74 3iavA1 ARG 393 HB3 0.03 0.02 0.01 -0.04 1.80 1.82 3iavA1 ARG 393 HG2 0.01 0.10 -0.06 -0.04 1.67 1.67 3iavA1 ARG 393 HG3 0.00 0.04 0.09 -0.04 1.67 1.76 3iavA1 ARG 393 HD2 0.01 0.10 0.08 -0.04 3.22 3.37 3iavA1 ARG 393 HD3 0.02 -0.13 -0.18 -0.04 3.22 2.89 3iavA1 GLY 394 H -0.01 0.64 -0.00 -0.55 8.43 8.51 3iavA1 GLY 394 HA2 0.05 0.03 0.44 -0.51 4.01 4.03 3iavA1 GLY 394 HA3 -0.00 0.04 0.29 -0.51 4.01 3.82 3iavA1 ALA 395 H 0.01 0.23 -0.50 -0.55 8.40 7.59 3iavA1 ALA 395 HA 0.06 -0.01 0.36 -0.75 4.34 3.99 3iavA1 ALA 395 HB3 0.03 0.07 0.10 -0.04 1.41 1.57 3iavA1 LYS 396 H 0.04 0.31 -0.76 -0.55 8.42 7.46 3iavA1 LYS 396 HA 0.04 0.06 0.44 -0.75 4.32 4.11 3iavA1 LYS 396 HB2 0.04 0.09 0.04 -0.04 1.87 1.99 3iavA1 LYS 396 HB3 0.01 -0.01 0.01 -0.04 1.79 1.76 3iavA1 LYS 396 HG2 -0.06 0.13 0.04 -0.04 1.46 1.53 3iavA1 LYS 396 HG3 -0.01 0.02 0.08 -0.04 1.46 1.51 3iavA1 LYS 396 HD2 0.02 -0.04 0.07 -0.04 1.69 1.70 3iavA1 LYS 396 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 3iavA1 LYS 396 HE2 -0.04 0.22 -0.01 -0.04 2.99 3.11 3iavA1 LYS 396 HE3 -0.02 -0.12 -0.15 -0.04 2.99 2.66 3iavA1 LEU 397 H 0.09 0.29 -0.17 -0.55 8.37 8.03 3iavA1 LEU 397 HA 0.05 0.09 0.43 -0.75 4.35 4.17 3iavA1 LEU 397 HB2 0.11 0.02 0.18 -0.04 1.64 1.91 3iavA1 LEU 397 HB3 0.17 0.01 -0.04 -0.04 1.64 1.74 3iavA1 LEU 397 HG 0.09 0.11 0.11 -0.04 1.64 1.91 3iavA1 LEU 397 HD13 0.17 -0.02 -0.08 -0.04 0.93 0.95 3iavA1 LEU 397 HD23 0.06 0.02 -0.06 -0.04 0.89 0.87 3iavA1 ILE 398 H 0.13 0.15 -0.21 -0.55 8.25 7.77 3iavA1 ILE 398 HA 0.16 0.10 0.43 -0.75 4.18 4.12 3iavA1 ILE 398 HB 0.11 0.12 0.13 -0.04 1.89 2.21 3iavA1 ILE 398 HG12 0.08 0.03 -0.04 -0.04 1.49 1.52 3iavA1 ILE 398 HG13 0.12 -0.04 0.02 -0.04 1.21 1.28 3iavA1 ILE 398 HG23 0.06 0.00 -0.16 -0.04 0.93 0.79 3iavA1 ILE 398 HD13 0.07 -0.03 -0.04 -0.04 0.88 0.84 3iavA1 PHE 399 H 0.24 0.40 -0.19 -0.55 8.34 8.23 3iavA1 PHE 399 HA 0.03 0.01 0.35 -0.75 4.62 4.25 3iavA1 PHE 399 HB2 0.02 0.03 0.15 -0.04 3.15 3.31 3iavA1 PHE 399 HB3 0.01 0.16 0.13 -0.04 3.06 3.32 3iavA1 PHE 399 HD2 0.00 0.05 -0.14 -0.04 7.28 7.15 3iavA1 PHE 399 HE2 0.01 0.01 -0.08 -0.04 7.38 7.28 3iavA1 PHE 399 HZ 0.02 -0.15 -0.01 -0.04 7.32 7.14 3iavA1 ALA 400 H 0.17 0.44 -0.18 -0.55 8.40 8.28 3iavA1 ALA 400 HA 0.10 0.03 0.40 -0.75 4.34 4.12 3iavA1 ALA 400 HB3 -0.06 0.01 0.12 -0.04 1.41 1.44 3iavA1 TYR 401 H 0.10 0.43 -0.12 -0.55 8.29 8.14 3iavA1 TYR 401 HA -0.00 0.07 0.46 -0.75 4.56 4.33 3iavA1 TYR 401 HB2 -0.01 0.06 0.19 -0.04 3.06 3.26 3iavA1 TYR 401 HB3 -0.03 -0.02 -0.08 -0.04 2.98 2.81 3iavA1 TYR 401 HD2 -0.00 0.12 0.02 -0.04 7.15 7.25 3iavA1 TYR 401 HE2 0.01 -0.02 -0.07 -0.04 6.85 6.73 3iavA1 ALA 402 H 0.05 0.47 -0.06 -0.55 8.40 8.32 3iavA1 ALA 402 HA -0.02 0.43 0.51 -0.75 4.34 4.51 3iavA1 ALA 402 HB3 -0.10 -0.07 0.10 -0.04 1.41 1.29 3iavA1 GLU 403 H -0.10 0.36 -0.31 -0.55 8.60 8.00 3iavA1 GLU 403 HA -0.14 -0.00 0.50 -0.75 4.29 3.89 3iavA1 GLU 403 HB2 -0.32 -0.16 0.06 -0.04 2.09 1.64 3iavA1 GLU 403 HB3 -0.04 0.14 0.15 -0.04 1.99 2.19 3iavA1 GLU 403 HG2 -0.01 0.06 -0.34 -0.04 2.34 2.02 3iavA1 GLU 403 HG3 -0.02 -0.08 -0.00 -0.04 2.34 2.20 3iavA1 ALA 404 H -0.01 0.26 -0.29 -0.55 8.40 7.81 3iavA1 ALA 404 HA -0.01 -0.09 0.33 -0.75 4.34 3.82 3iavA1 ALA 404 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 3iavA1 THR 405 H -0.01 0.03 0.18 -0.55 8.28 7.93 3iavA1 THR 405 HA -0.00 0.21 0.81 -0.75 4.39 4.65 3iavA1 THR 405 HB -0.01 -0.04 0.07 -0.04 4.32 4.30 3iavA1 THR 405 HG23 -0.02 0.03 -0.29 -0.04 1.22 0.90 3iavA1 VAL 406 H 0.01 -0.10 0.04 -0.55 8.24 7.64 3iavA1 VAL 406 HA 0.02 0.16 0.46 -0.75 4.13 4.02 3iavA1 VAL 406 HB 0.04 0.05 -0.20 -0.04 2.12 1.96 3iavA1 VAL 406 HG13 0.02 0.02 -0.05 -0.04 0.97 0.92 3iavA1 VAL 406 HG23 0.02 -0.01 -0.12 -0.04 0.95 0.80 3iavA1 PRO 407 HA 0.02 0.03 0.44 -0.51 4.44 4.42 3iavA1 PRO 407 HB2 0.04 -0.08 0.01 -0.04 2.28 2.21 3iavA1 PRO 407 HB3 0.03 -0.07 -0.01 -0.04 2.02 1.92 3iavA1 PRO 407 HG2 0.03 0.02 -0.03 -0.04 2.03 2.02 3iavA1 PRO 407 HG3 0.02 0.25 0.04 -0.04 2.03 2.30 3iavA1 PRO 407 HD2 0.04 0.08 0.12 -0.04 3.68 3.88 3iavA1 PRO 407 HD3 0.03 0.23 0.17 -0.04 3.65 4.03 3iavA1 LEU 408 H 0.01 0.13 0.19 -0.55 8.37 8.15 3iavA1 LEU 408 HA 0.04 0.35 1.00 -0.75 4.35 4.99 3iavA1 LEU 408 HB2 0.00 -0.14 0.19 -0.04 1.64 1.65 3iavA1 LEU 408 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.55 3iavA1 LEU 408 HG 0.05 0.28 -0.40 -0.04 1.64 1.53 3iavA1 LEU 408 HD13 0.08 0.02 -0.21 -0.04 0.93 0.78 3iavA1 LEU 408 HD23 0.15 -0.01 -0.04 -0.04 0.89 0.95 3iavA1 ILE 409 H -0.01 0.61 0.31 -0.55 8.25 8.61 3iavA1 ILE 409 HA -0.05 0.24 1.08 -0.75 4.18 4.69 3iavA1 ILE 409 HB -0.04 -0.01 0.09 -0.04 1.89 1.89 3iavA1 ILE 409 HG12 -0.00 0.00 -0.04 -0.04 1.49 1.41 3iavA1 ILE 409 HG13 0.00 -0.03 -0.38 -0.04 1.21 0.77 3iavA1 ILE 409 HG23 -0.06 -0.02 -0.15 -0.04 0.93 0.65 3iavA1 ILE 409 HD13 0.03 -0.01 -0.12 -0.04 0.88 0.74 3iavA1 THR 410 H -0.12 0.62 0.43 -0.55 8.28 8.66 3iavA1 THR 410 HA -0.25 0.21 1.14 -0.75 4.39 4.73 3iavA1 THR 410 HB -0.17 -0.07 0.16 -0.04 4.32 4.20 3iavA1 THR 410 HG23 -0.20 -0.01 -0.17 -0.04 1.22 0.80 3iavA1 VAL 411 H -0.39 0.86 0.41 -0.55 8.24 8.57 3iavA1 VAL 411 HA -0.21 0.20 0.97 -0.75 4.13 4.33 3iavA1 VAL 411 HB -0.56 -0.00 0.11 -0.04 2.12 1.62 3iavA1 VAL 411 HG13 -0.30 -0.04 -0.30 -0.04 0.97 0.29 3iavA1 VAL 411 HG23 -0.19 -0.00 -0.24 -0.04 0.95 0.47 3iavA1 ILE 412 H -0.20 0.69 0.27 -0.55 8.25 8.45 3iavA1 ILE 412 HA -0.19 0.06 0.87 -0.75 4.18 4.16 3iavA1 ILE 412 HB -0.13 -0.03 0.18 -0.04 1.89 1.88 3iavA1 ILE 412 HG12 -0.06 0.00 -0.10 -0.04 1.49 1.29 3iavA1 ILE 412 HG13 -0.10 0.06 -0.12 -0.04 1.21 1.00 3iavA1 ILE 412 HG23 -0.12 -0.00 -0.40 -0.04 0.93 0.37 3iavA1 ILE 412 HD13 0.05 -0.00 -0.13 -0.04 0.88 0.76 3iavA1 THR 413 H -0.29 0.51 0.24 -0.55 8.28 8.18 3iavA1 THR 413 HA -1.05 -0.00 0.54 -0.75 4.39 3.12 3iavA1 THR 413 HB -0.60 -0.01 0.01 -0.04 4.32 3.68 3iavA1 THR 413 HG23 -1.32 0.01 -0.10 -0.04 1.22 -0.23 3iavA1 ARG 414 H -0.09 0.22 0.13 -0.55 8.46 8.16 3iavA1 ARG 414 HA -0.02 0.29 0.81 -0.75 4.34 4.67 3iavA1 ARG 414 HB2 0.06 0.01 -0.29 -0.04 1.90 1.64 3iavA1 ARG 414 HB3 0.11 -0.10 0.10 -0.04 1.80 1.86 3iavA1 ARG 414 HG2 0.07 -0.08 -0.24 -0.04 1.67 1.38 3iavA1 ARG 414 HG3 0.05 0.25 -0.08 -0.04 1.67 1.86 3iavA1 ARG 414 HD2 0.10 -0.03 -0.06 -0.04 3.22 3.19 3iavA1 ARG 414 HD3 0.10 0.04 -0.09 -0.04 3.22 3.23 3iavA1 LYS 415 H 0.03 0.08 0.12 -0.55 8.42 8.09 3iavA1 LYS 415 HA -0.13 0.25 0.85 -0.75 4.32 4.53 3iavA1 LYS 415 HB2 0.08 -0.08 -0.25 -0.04 1.87 1.58 3iavA1 LYS 415 HB3 0.23 0.05 -0.29 -0.04 1.79 1.73 3iavA1 LYS 415 HG2 0.25 0.03 -0.08 -0.04 1.46 1.62 3iavA1 LYS 415 HG3 0.12 -0.00 -0.06 -0.04 1.46 1.47 3iavA1 LYS 415 HD2 0.11 0.09 -0.09 -0.04 1.69 1.75 3iavA1 LYS 415 HD3 0.21 -0.09 -0.06 -0.04 1.68 1.70 3iavA1 LYS 415 HE2 0.11 0.14 0.00 -0.04 2.99 3.20 3iavA1 LYS 415 HE3 0.08 -0.02 -0.02 -0.04 2.99 3.00 3iavA1 ALA 416 H -0.60 0.48 0.11 -0.55 8.40 7.84 3iavA1 ALA 416 HA -0.04 0.08 0.61 -0.75 4.34 4.24 3iavA1 ALA 416 HB3 -0.03 0.01 -0.08 -0.04 1.41 1.26 3iavA1 PHE 417 H 0.10 0.37 0.05 -0.55 8.34 8.31 3iavA1 PHE 417 HA -0.00 0.40 1.08 -0.75 4.62 5.34 3iavA1 PHE 417 HB2 -0.03 0.12 -0.05 -0.04 3.15 3.15 3iavA1 PHE 417 HB3 -0.01 -0.07 -0.14 -0.04 3.06 2.81 3iavA1 PHE 417 HD2 -0.00 0.02 -0.17 -0.04 7.28 7.09 3iavA1 PHE 417 HE2 0.03 0.03 -0.11 -0.04 7.38 7.28 3iavA1 PHE 417 HZ 0.03 0.00 -0.06 -0.04 7.32 7.25 3iavA1 GLY 418 H 0.19 0.45 0.21 -0.55 8.43 8.74 3iavA1 GLY 418 HA2 0.14 0.09 0.44 -0.51 4.01 4.17 3iavA1 GLY 418 HA3 0.14 -0.05 0.48 -0.51 4.01 4.07 3iavA1 GLY 419 H 0.23 0.13 0.20 -0.55 8.43 8.45 3iavA1 GLY 419 HA2 0.18 0.09 0.37 -0.51 4.01 4.14 3iavA1 GLY 419 HA3 0.39 0.05 0.33 -0.51 4.01 4.27 3iavA1 ALA 420 H -0.24 0.13 -0.18 -0.55 8.40 7.57 3iavA1 ALA 420 HA -0.17 0.02 0.30 -0.75 4.34 3.73 3iavA1 ALA 420 HB3 -0.49 0.04 -0.05 -0.04 1.41 0.87 3iavA1 TYR 421 H 0.11 0.42 -0.60 -0.55 8.29 7.67 3iavA1 TYR 421 HA -0.07 0.02 0.27 -0.75 4.56 4.03 3iavA1 TYR 421 HB2 -0.07 -0.05 -0.41 -0.04 3.06 2.49 3iavA1 TYR 421 HB3 -0.01 0.27 -0.24 -0.04 2.98 2.96 3iavA1 TYR 421 HD2 -0.03 -0.01 -0.15 -0.04 7.15 6.92 3iavA1 TYR 421 HE2 0.03 0.00 -0.14 -0.04 6.85 6.70 3iavA1 VAL 422 H 0.01 0.22 -0.31 -0.55 8.24 7.61 3iavA1 VAL 422 HA -0.49 -0.00 0.30 -0.75 4.13 3.18 3iavA1 VAL 422 HB 0.02 0.08 0.06 -0.04 2.12 2.24 3iavA1 VAL 422 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.75 3iavA1 VAL 422 HG23 0.07 0.00 -0.06 -0.04 0.95 0.92 3iavA1 VAL 423 H 0.00 0.44 -0.18 -0.55 8.24 7.95 3iavA1 VAL 423 HA 0.04 0.03 0.31 -0.75 4.13 3.75 3iavA1 VAL 423 HB 0.09 0.06 0.05 -0.04 2.12 2.28 3iavA1 VAL 423 HG13 0.17 -0.02 -0.17 -0.04 0.97 0.91 3iavA1 VAL 423 HG23 0.23 0.05 -0.07 -0.04 0.95 1.12 3iavA1 MET 424 H -0.11 0.45 -0.31 -0.55 8.47 7.95 3iavA1 MET 424 HA -0.05 0.07 0.36 -0.75 4.52 4.16 3iavA1 MET 424 HB2 -0.11 0.05 0.09 -0.04 2.15 2.14 3iavA1 MET 424 HB3 -0.09 -0.02 0.00 -0.04 2.03 1.88 3iavA1 MET 424 HG2 -0.03 0.12 0.00 -0.04 2.63 2.68 3iavA1 MET 424 HG3 -0.03 -0.12 -0.03 -0.04 2.56 2.35 3iavA1 MET 424 HE3 0.06 0.00 -0.13 -0.04 2.10 1.98 3iavA1 GLY 425 H -0.96 0.50 0.09 -0.55 8.43 7.52 3iavA1 GLY 425 HA2 -1.15 0.08 0.22 -0.51 4.01 2.65 3iavA1 GLY 425 HA3 -0.82 -0.00 0.27 -0.51 4.01 2.94 3iavA1 SER 426 H -0.38 0.26 -0.30 -0.55 8.46 7.49 3iavA1 SER 426 HA -0.37 0.13 0.34 -0.75 4.49 3.84 3iavA1 SER 426 HB2 -0.60 -0.16 0.05 -0.04 3.95 3.20 3iavA1 SER 426 HB3 -0.69 0.27 0.03 -0.04 3.93 3.51 3iavA1 LYS 427 H -0.42 0.19 0.14 -0.55 8.42 7.78 3iavA1 LYS 427 HA -0.20 0.21 0.43 -0.75 4.32 4.00 3iavA1 LYS 427 HB2 -0.18 0.09 0.14 -0.04 1.87 1.88 3iavA1 LYS 427 HB3 -0.42 -0.10 0.12 -0.04 1.79 1.35 3iavA1 LYS 427 HG2 -0.12 -0.08 -0.14 -0.04 1.46 1.08 3iavA1 LYS 427 HG3 -0.10 0.24 0.04 -0.04 1.46 1.60 3iavA1 LYS 427 HD2 -0.00 0.05 0.01 -0.04 1.69 1.71 3iavA1 LYS 427 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 3iavA1 LYS 427 HE2 -0.05 0.08 -0.07 -0.04 2.99 2.90 3iavA1 LYS 427 HE3 -0.00 -0.00 -0.17 -0.04 2.99 2.77 3iavA1 HIS 428 H -0.88 0.00 -0.24 -0.55 8.41 6.75 3iavA1 HIS 428 HA -0.11 0.12 0.32 -0.75 4.63 4.20 3iavA1 HIS 428 HB2 -0.16 0.02 -0.10 -0.04 3.26 2.97 3iavA1 HIS 428 HB3 -0.13 0.00 0.02 -0.04 3.20 3.05 3iavA1 HIS 428 HD2 -0.32 0.00 -0.06 -0.04 6.97 6.54 3iavA1 HIS 428 HE1 -1.90 0.02 -0.05 -0.04 7.75 5.78 3iavA1 LEU 429 H -0.14 0.21 -0.57 -0.55 8.37 7.33 3iavA1 LEU 429 HA -0.03 0.09 0.60 -0.75 4.35 4.25 3iavA1 LEU 429 HB2 -0.11 0.09 -0.11 -0.04 1.64 1.47 3iavA1 LEU 429 HB3 -0.00 0.03 -0.08 -0.04 1.64 1.55 3iavA1 LEU 429 HG -0.10 -0.05 -0.06 -0.04 1.64 1.39 3iavA1 LEU 429 HD13 -0.01 -0.03 0.03 -0.04 0.93 0.88 3iavA1 LEU 429 HD23 -0.01 -0.02 -0.16 -0.04 0.89 0.67 3iavA1 GLY 430 H -0.10 0.18 -0.36 -0.55 8.43 7.60 3iavA1 GLY 430 HA2 -0.04 -0.01 0.20 -0.51 4.01 3.64 3iavA1 GLY 430 HA3 -0.03 0.30 0.85 -0.51 4.01 4.62 3iavA1 ALA 431 H -0.12 0.13 -0.02 -0.55 8.40 7.84 3iavA1 ALA 431 HA -0.06 0.04 0.32 -0.75 4.34 3.89 3iavA1 ALA 431 HB3 -0.16 -0.04 -0.27 -0.04 1.41 0.90 3iavA1 ASP 432 H -0.03 0.35 0.33 -0.55 8.40 8.49 3iavA1 ASP 432 HA -0.03 0.15 0.63 -0.75 4.63 4.63 3iavA1 ASP 432 HB2 -0.01 -0.01 0.18 -0.04 2.71 2.84 3iavA1 ASP 432 HB3 -0.01 -0.07 0.10 -0.04 2.70 2.68 3iavA1 LEU 433 H -0.04 0.42 0.23 -0.55 8.37 8.44 3iavA1 LEU 433 HA -0.02 0.13 0.83 -0.75 4.35 4.54 3iavA1 LEU 433 HB2 -0.01 -0.02 0.15 -0.04 1.64 1.72 3iavA1 LEU 433 HB3 -0.00 -0.06 -0.01 -0.04 1.64 1.53 3iavA1 LEU 433 HG 0.01 0.04 -0.33 -0.04 1.64 1.31 3iavA1 LEU 433 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.90 3iavA1 LEU 433 HD23 0.02 0.02 0.07 -0.04 0.89 0.96 3iavA1 ASN 434 H -0.04 0.17 0.12 -0.55 8.53 8.23 3iavA1 ASN 434 HA -0.10 0.27 1.08 -0.75 4.76 5.27 3iavA1 ASN 434 HB2 -0.05 -0.05 0.23 -0.04 2.88 2.97 3iavA1 ASN 434 HB3 -0.07 -0.00 0.06 -0.04 2.79 2.74 3iavA1 ASN 434 HD21 -0.20 0.18 -0.11 -0.04 7.03 6.86 3iavA1 ASN 434 HD22 -0.15 -0.03 0.00 -0.04 7.74 7.53 3iavA1 LEU 435 H -0.11 0.89 0.43 -0.55 8.37 9.04 3iavA1 LEU 435 HA -0.08 0.21 0.99 -0.75 4.35 4.72 3iavA1 LEU 435 HB2 -0.07 -0.02 0.07 -0.04 1.64 1.58 3iavA1 LEU 435 HB3 -0.08 -0.05 0.02 -0.04 1.64 1.50 3iavA1 LEU 435 HG -0.07 0.01 -0.25 -0.04 1.64 1.29 3iavA1 LEU 435 HD13 -0.01 -0.00 -0.16 -0.04 0.93 0.72 3iavA1 LEU 435 HD23 -0.23 0.01 -0.16 -0.04 0.89 0.47 3iavA1 ALA 436 H -0.02 0.46 0.37 -0.55 8.40 8.67 3iavA1 ALA 436 HA -0.09 0.15 0.89 -0.75 4.34 4.53 3iavA1 ALA 436 HB3 -0.08 0.01 -0.00 -0.04 1.41 1.30 3iavA1 TRP 437 H 0.05 0.62 0.32 -0.55 7.97 8.41 3iavA1 TRP 437 HA -0.05 0.30 0.73 -0.75 4.62 4.84 3iavA1 TRP 437 HB2 -0.05 0.25 0.27 -0.04 3.23 3.66 3iavA1 TRP 437 HB3 -0.05 -0.08 0.22 -0.04 3.23 3.28 3iavA1 TRP 437 HD1 -0.04 -0.04 -0.36 -0.04 7.22 6.74 3iavA1 TRP 437 HE1 0.03 -0.00 -0.12 -0.04 10.20 10.06 3iavA1 TRP 437 HE3 -0.09 0.03 0.03 -0.04 7.59 7.52 3iavA1 TRP 437 HZ2 0.07 0.03 -0.04 -0.04 7.44 7.46 3iavA1 TRP 437 HZ3 -0.19 -0.02 -0.03 -0.04 7.13 6.85 3iavA1 TRP 437 HH2 -0.06 -0.03 -0.03 -0.04 7.19 7.04 3iavA1 PRO 438 HA -0.03 0.08 0.47 -0.51 4.44 4.44 3iavA1 PRO 438 HB2 0.05 0.03 0.04 -0.04 2.28 2.36 3iavA1 PRO 438 HB3 0.10 0.01 0.12 -0.04 2.02 2.21 3iavA1 PRO 438 HG2 -0.00 -0.03 0.09 -0.04 2.03 2.05 3iavA1 PRO 438 HG3 0.05 0.04 -0.01 -0.04 2.03 2.08 3iavA1 PRO 438 HD2 0.00 0.04 0.30 -0.04 3.68 3.98 3iavA1 PRO 438 HD3 0.02 0.55 0.40 -0.04 3.65 4.58 3iavA1 THR 439 H 0.17 0.04 -0.28 -0.55 8.28 7.65 3iavA1 THR 439 HA 0.05 0.11 0.53 -0.75 4.39 4.33 3iavA1 THR 439 HB 0.08 -0.02 0.03 -0.04 4.32 4.38 3iavA1 THR 439 HG23 0.06 -0.02 -0.01 -0.04 1.22 1.21 3iavA1 ALA 440 H 0.02 0.28 -0.43 -0.55 8.40 7.73 3iavA1 ALA 440 HA -0.06 0.04 0.46 -0.75 4.34 4.03 3iavA1 ALA 440 HB3 -0.10 -0.01 -0.10 -0.04 1.41 1.16 3iavA1 GLN 441 H -0.16 0.82 0.17 -0.55 8.47 8.76 3iavA1 GLN 441 HA -0.13 0.10 0.43 -0.75 4.36 4.01 3iavA1 GLN 441 HB2 -0.21 -0.11 0.12 -0.04 2.15 1.90 3iavA1 GLN 441 HB3 -0.10 -0.14 -0.05 -0.04 2.02 1.68 3iavA1 GLN 441 HG2 0.01 0.33 -0.24 -0.04 2.40 2.45 3iavA1 GLN 441 HG3 -0.01 0.22 -0.37 -0.04 2.39 2.19 3iavA1 GLN 441 HE21 0.11 -0.16 0.01 -0.04 6.97 6.88 3iavA1 GLN 441 HE22 0.07 0.21 0.02 -0.04 7.69 7.95 3iavA1 ILE 442 H -0.21 0.44 -0.11 -0.55 8.25 7.83 3iavA1 ILE 442 HA -0.41 0.34 0.93 -0.75 4.18 4.29 3iavA1 ILE 442 HB -0.23 -0.04 0.21 -0.04 1.89 1.78 3iavA1 ILE 442 HG12 -0.21 0.05 -0.21 -0.04 1.49 1.08 3iavA1 ILE 442 HG13 -0.20 -0.06 -0.36 -0.04 1.21 0.55 3iavA1 ILE 442 HG23 -0.61 -0.00 -0.10 -0.04 0.93 0.18 3iavA1 ILE 442 HD13 -0.12 -0.01 -0.08 -0.04 0.88 0.63 3iavA1 ALA 443 H -0.37 0.48 0.25 -0.55 8.40 8.21 3iavA1 ALA 443 HA -0.03 0.14 0.69 -0.75 4.34 4.39 3iavA1 ALA 443 HB3 0.20 0.03 -0.10 -0.04 1.41 1.50 3iavA1 VAL 444 H 0.13 0.19 0.16 -0.55 8.24 8.17 3iavA1 VAL 444 HA 0.10 0.06 0.47 -0.75 4.13 4.02 3iavA1 VAL 444 HB 0.08 -0.01 0.02 -0.04 2.12 2.17 3iavA1 VAL 444 HG13 0.07 0.02 0.05 -0.04 0.97 1.08 3iavA1 VAL 444 HG23 0.14 0.01 0.06 -0.04 0.95 1.11 3iavA1 MET 445 H 0.23 0.26 -0.07 -0.55 8.47 8.34 3iavA1 MET 445 HA 0.09 0.11 0.39 -0.75 4.52 4.36 3iavA1 MET 445 HB2 -0.06 -0.12 0.14 -0.04 2.15 2.07 3iavA1 MET 445 HB3 0.03 0.16 -0.11 -0.04 2.03 2.07 3iavA1 MET 445 HG2 0.01 -0.09 -0.22 -0.04 2.63 2.28 3iavA1 MET 445 HG3 -0.09 0.17 -0.33 -0.04 2.56 2.27 3iavA1 MET 445 HE3 -0.06 0.01 -0.08 -0.04 2.10 1.93 3iavA1 GLY 446 H -0.27 0.13 0.11 -0.55 8.43 7.85 3iavA1 GLY 446 HA2 -0.44 0.17 0.45 -0.51 4.01 3.69 3iavA1 GLY 446 HA3 -0.33 0.02 0.34 -0.51 4.01 3.53 3iavA1 ALA 447 H -0.03 0.23 0.16 -0.55 8.40 8.21 3iavA1 ALA 447 HA -0.46 0.12 0.37 -0.75 4.34 3.62 3iavA1 ALA 447 HB3 0.09 0.04 0.11 -0.04 1.41 1.61 3iavA1 GLN 448 H -0.08 0.13 -0.09 -0.55 8.47 7.87 3iavA1 GLN 448 HA -0.06 0.09 0.37 -0.75 4.36 4.00 3iavA1 GLN 448 HB2 -0.05 0.04 0.09 -0.04 2.15 2.19 3iavA1 GLN 448 HB3 -0.07 -0.04 0.05 -0.04 2.02 1.92 3iavA1 GLN 448 HG2 -0.04 0.02 -0.19 -0.04 2.40 2.15 3iavA1 GLN 448 HG3 -0.03 0.01 -0.01 -0.04 2.39 2.32 3iavA1 GLN 448 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.91 3iavA1 GLN 448 HE22 -0.02 0.00 -0.04 -0.04 7.69 7.59 3iavA1 GLY 449 H -0.12 0.06 -0.26 -0.55 8.43 7.57 3iavA1 GLY 449 HA2 -0.07 0.06 0.33 -0.51 4.01 3.83 3iavA1 GLY 449 HA3 -0.09 0.02 0.24 -0.51 4.01 3.67 3iavA1 ALA 450 H -0.23 0.31 -0.59 -0.55 8.40 7.34 3iavA1 ALA 450 HA -0.16 0.06 0.57 -0.75 4.34 4.05 3iavA1 ALA 450 HB3 -0.63 0.02 0.02 -0.04 1.41 0.78 3iavA1 VAL 451 H -0.23 0.76 0.14 -0.55 8.24 8.36 3iavA1 VAL 451 HA 0.01 0.01 0.28 -0.75 4.13 3.68 3iavA1 VAL 451 HB 0.15 -0.01 -0.07 -0.04 2.12 2.15 3iavA1 VAL 451 HG13 0.05 0.01 -0.12 -0.04 0.97 0.88 3iavA1 VAL 451 HG23 -0.03 0.05 0.04 -0.04 0.95 0.97 3iavA1 ASN 452 H -0.06 0.40 -0.42 -0.55 8.53 7.90 3iavA1 ASN 452 HA 0.00 0.04 0.27 -0.75 4.76 4.32 3iavA1 ASN 452 HB2 -0.04 0.08 0.01 -0.04 2.88 2.88 3iavA1 ASN 452 HB3 -0.02 -0.03 -0.07 -0.04 2.79 2.63 3iavA1 ASN 452 HD21 -0.02 -0.05 -0.06 -0.04 7.03 6.85 3iavA1 ASN 452 HD22 -0.03 -0.01 -0.05 -0.04 7.74 7.61 3iavA1 ILE 453 H -0.07 0.33 -0.36 -0.55 8.25 7.60 3iavA1 ILE 453 HA -0.03 0.06 0.59 -0.75 4.18 4.05 3iavA1 ILE 453 HB -0.07 0.07 0.25 -0.04 1.89 2.10 3iavA1 ILE 453 HG12 -0.05 0.16 0.10 -0.04 1.49 1.66 3iavA1 ILE 453 HG13 -0.03 -0.03 0.06 -0.04 1.21 1.17 3iavA1 ILE 453 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.74 3iavA1 ILE 453 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.77 3iavA1 LEU 454 H -0.13 0.56 0.14 -0.55 8.37 8.39 3iavA1 LEU 454 HA -0.15 0.01 0.33 -0.75 4.35 3.80 3iavA1 LEU 454 HB2 -0.43 0.01 -0.03 -0.04 1.64 1.14 3iavA1 LEU 454 HB3 -0.43 -0.01 0.03 -0.04 1.64 1.19 3iavA1 LEU 454 HG -0.10 0.07 0.09 -0.04 1.64 1.66 3iavA1 LEU 454 HD13 0.09 -0.02 -0.08 -0.04 0.93 0.89 3iavA1 LEU 454 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.82 3iavA1 HIS 455 H -0.07 0.41 -0.70 -0.55 8.41 7.51 3iavA1 HIS 455 HA 0.01 0.12 0.81 -0.75 4.63 4.82 3iavA1 HIS 455 HB2 0.00 0.15 0.01 -0.04 3.26 3.38 3iavA1 HIS 455 HB3 0.01 -0.02 0.07 -0.04 3.20 3.22 3iavA1 HIS 455 HD2 0.02 -0.07 -0.04 -0.04 6.97 6.83 3iavA1 HIS 455 HE1 0.04 -0.00 -0.05 -0.04 7.75 7.70 3iavA1 ARG 456 H 0.00 0.60 -0.14 -0.55 8.46 8.37 3iavA1 ARG 456 HA 0.03 0.09 0.46 -0.75 4.34 4.16 3iavA1 ARG 456 HB2 -0.01 0.30 0.39 -0.04 1.90 2.54 3iavA1 ARG 456 HB3 0.00 -0.10 0.16 -0.04 1.80 1.82 3iavA1 ARG 456 HG2 0.01 -0.11 -0.06 -0.04 1.67 1.47 3iavA1 ARG 456 HG3 0.00 0.02 0.10 -0.04 1.67 1.75 3iavA1 ARG 456 HD2 -0.00 -0.05 0.00 -0.04 3.22 3.13 3iavA1 ARG 456 HD3 -0.01 0.02 0.04 -0.04 3.22 3.23 3iavA1 ARG 457 H 0.02 0.20 -0.10 -0.55 8.46 8.03 3iavA1 ARG 457 HA 0.02 0.09 0.57 -0.75 4.34 4.26 3iavA1 ARG 457 HB2 0.02 0.04 0.04 -0.04 1.90 1.97 3iavA1 ARG 457 HB3 0.02 0.02 0.04 -0.04 1.80 1.83 3iavA1 ARG 457 HG2 0.01 0.03 0.02 -0.04 1.67 1.68 3iavA1 ARG 457 HG3 0.01 -0.00 0.04 -0.04 1.67 1.67 3iavA1 ARG 457 HD2 0.00 0.02 -0.03 -0.04 3.22 3.17 3iavA1 ARG 457 HD3 0.01 -0.09 -0.18 -0.04 3.22 2.92 3iavA1 THR 458 H 0.06 0.22 -0.73 -0.55 8.28 7.28 3iavA1 THR 458 HA 0.03 0.18 0.87 -0.75 4.39 4.72 3iavA1 THR 458 HB 0.03 0.02 0.17 -0.04 4.32 4.50 3iavA1 THR 458 HG23 0.06 -0.01 -0.09 -0.04 1.22 1.14 3iavA1 ILE 459 H 0.03 0.02 -0.31 -0.55 8.25 7.44 3iavA1 ILE 459 HA 0.01 0.21 -0.09 -0.75 4.18 3.55 3iavA1 ILE 459 HB 0.02 0.09 0.14 -0.04 1.89 2.10 3iavA1 ILE 459 HG12 0.01 -0.06 -0.24 -0.04 1.49 1.15 3iavA1 ILE 459 HG13 0.00 0.03 -0.01 -0.04 1.21 1.19 3iavA1 ILE 459 HG23 0.02 0.02 -0.00 -0.04 0.93 0.93 3iavA1 ILE 459 HD13 0.01 -0.04 -0.10 -0.04 0.88 0.71 3iavA1 ALA 460 H 0.02 0.14 0.03 -0.55 8.40 8.03 3iavA1 ALA 460 HA 0.01 0.00 0.21 -0.75 4.34 3.81 3iavA1 ALA 460 HB3 0.01 0.04 0.11 -0.04 1.41 1.52 3iavA1 ASP 461 H 0.01 0.04 -0.75 -0.55 8.40 7.15 3iavA1 ASP 461 HA 0.00 0.00 0.58 -0.75 4.63 4.46 3iavA1 ASP 461 HB2 0.01 0.03 0.01 -0.04 2.71 2.71 3iavA1 ASP 461 HB3 0.01 -0.01 -0.04 -0.04 2.70 2.61 3iavA1 ALA 462 H 0.00 0.10 0.15 -0.55 8.40 8.10 3iavA1 ALA 462 HA 0.00 -0.09 0.37 -0.75 4.34 3.87 3iavA1 ALA 462 HB3 0.00 0.06 0.03 -0.04 1.41 1.47 3iavA1 GLY 463 H 0.00 0.09 -0.06 -0.55 8.43 7.91 3iavA1 GLY 463 HA2 0.00 0.25 0.21 -0.51 4.01 3.96 3iavA1 GLY 463 HA3 0.00 -0.05 0.20 -0.51 4.01 3.65 3iavA1 ASP 464 H 0.00 -0.05 -0.62 -0.55 8.40 7.18 3iavA1 ASP 464 HA -0.00 -0.06 0.41 -0.75 4.63 4.23 3iavA1 ASP 464 HB2 -0.00 -0.03 0.04 -0.04 2.71 2.68 3iavA1 ASP 464 HB3 -0.00 0.06 0.03 -0.04 2.70 2.74 3iavA1 ASP 465 H -0.00 0.04 0.22 -0.55 8.40 8.11 3iavA1 ASP 465 HA -0.00 -0.10 0.39 -0.75 4.63 4.17 3iavA1 ASP 465 HB2 -0.00 0.29 0.04 -0.04 2.71 2.99 3iavA1 ASP 465 HB3 -0.00 -0.02 0.20 -0.04 2.70 2.83 3iavA1 ALA 466 H -0.00 -0.13 0.12 -0.55 8.40 7.85 3iavA1 ALA 466 HA -0.01 0.16 0.78 -0.75 4.34 4.53 3iavA1 ALA 466 HB3 -0.00 0.12 -0.10 -0.04 1.41 1.40 3iavA1 GLU 467 H -0.00 -0.01 0.22 -0.55 8.60 8.26 3iavA1 GLU 467 HA -0.00 0.16 0.48 -0.75 4.29 4.18 3iavA1 GLU 467 HB2 -0.00 0.07 0.16 -0.04 2.09 2.28 3iavA1 GLU 467 HB3 -0.00 -0.04 0.12 -0.04 1.99 2.03 3iavA1 GLU 467 HG2 -0.00 0.02 0.01 -0.04 2.34 2.33 3iavA1 GLU 467 HG3 -0.00 -0.01 -0.07 -0.04 2.34 2.22 3iavA1 ALA 468 H -0.00 0.05 -0.15 -0.55 8.40 7.75 3iavA1 ALA 468 HA -0.00 0.12 0.48 -0.75 4.34 4.18 3iavA1 ALA 468 HB3 -0.00 0.03 0.02 -0.04 1.41 1.42 3iavA1 THR 469 H -0.01 0.12 -0.41 -0.55 8.28 7.44 3iavA1 THR 469 HA -0.01 0.05 0.42 -0.75 4.39 4.10 3iavA1 THR 469 HB -0.02 -0.00 0.10 -0.04 4.32 4.35 3iavA1 THR 469 HG23 -0.01 -0.01 0.00 -0.04 1.22 1.16 3iavA1 ARG 470 H -0.01 0.29 -0.48 -0.55 8.46 7.72 3iavA1 ARG 470 HA -0.01 0.09 0.40 -0.75 4.34 4.07 3iavA1 ARG 470 HB2 -0.00 0.08 0.12 -0.04 1.90 2.06 3iavA1 ARG 470 HB3 -0.00 0.10 0.10 -0.04 1.80 1.96 3iavA1 ARG 470 HG2 0.00 -0.10 -0.16 -0.04 1.67 1.37 3iavA1 ARG 470 HG3 0.01 0.04 -0.03 -0.04 1.67 1.65 3iavA1 ARG 470 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.15 3iavA1 ARG 470 HD3 -0.01 -0.05 -0.05 -0.04 3.22 3.07 3iavA1 ALA 471 H -0.00 0.31 -0.26 -0.55 8.40 7.90 3iavA1 ALA 471 HA 0.01 -0.01 0.34 -0.75 4.34 3.93 3iavA1 ALA 471 HB3 0.00 0.06 0.10 -0.04 1.41 1.53 3iavA1 ARG 472 H -0.00 0.26 -0.36 -0.55 8.46 7.80 3iavA1 ARG 472 HA 0.01 0.05 0.48 -0.75 4.34 4.12 3iavA1 ARG 472 HB2 -0.00 -0.02 0.09 -0.04 1.90 1.93 3iavA1 ARG 472 HB3 -0.01 0.17 0.13 -0.04 1.80 2.05 3iavA1 ARG 472 HG2 -0.01 0.00 -0.23 -0.04 1.67 1.39 3iavA1 ARG 472 HG3 0.00 -0.02 0.03 -0.04 1.67 1.64 3iavA1 ARG 472 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.15 3iavA1 ARG 472 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.16 3iavA1 LEU 473 H -0.02 0.44 -0.04 -0.55 8.37 8.20 3iavA1 LEU 473 HA -0.01 0.06 0.49 -0.75 4.35 4.14 3iavA1 LEU 473 HB2 -0.04 0.10 0.16 -0.04 1.64 1.82 3iavA1 LEU 473 HB3 -0.06 -0.04 0.01 -0.04 1.64 1.51 3iavA1 LEU 473 HG -0.11 0.02 0.05 -0.04 1.64 1.57 3iavA1 LEU 473 HD13 -0.36 0.01 -0.00 -0.04 0.93 0.54 3iavA1 LEU 473 HD23 -0.24 -0.01 0.02 -0.04 0.89 0.61 3iavA1 ILE 474 H 0.03 0.60 -0.19 -0.55 8.25 8.13 3iavA1 ILE 474 HA 0.08 -0.00 0.40 -0.75 4.18 3.90 3iavA1 ILE 474 HB 0.03 0.17 0.11 -0.04 1.89 2.15 3iavA1 ILE 474 HG12 0.00 -0.08 -0.10 -0.04 1.49 1.28 3iavA1 ILE 474 HG13 0.02 0.28 -0.02 -0.04 1.21 1.45 3iavA1 ILE 474 HG23 0.03 -0.04 -0.15 -0.04 0.93 0.72 3iavA1 ILE 474 HD13 -0.00 -0.03 -0.11 -0.04 0.88 0.69 3iavA1 GLN 475 H 0.04 0.53 -0.14 -0.55 8.47 8.35 3iavA1 GLN 475 HA 0.06 -0.01 0.44 -0.75 4.36 4.09 3iavA1 GLN 475 HB2 0.03 -0.00 0.15 -0.04 2.15 2.29 3iavA1 GLN 475 HB3 0.03 0.15 0.24 -0.04 2.02 2.39 3iavA1 GLN 475 HG2 0.03 -0.06 0.04 -0.04 2.40 2.38 3iavA1 GLN 475 HG3 0.02 -0.02 0.01 -0.04 2.39 2.36 3iavA1 GLN 475 HE21 0.02 0.01 -0.08 -0.04 6.97 6.87 3iavA1 GLN 475 HE22 0.02 -0.01 -0.06 -0.04 7.69 7.60 3iavA1 GLU 476 H 0.06 0.45 -0.27 -0.55 8.60 8.29 3iavA1 GLU 476 HA 0.04 0.04 0.43 -0.75 4.29 4.05 3iavA1 GLU 476 HB2 0.06 0.11 0.17 -0.04 2.09 2.39 3iavA1 GLU 476 HB3 0.04 -0.03 0.01 -0.04 1.99 1.97 3iavA1 GLU 476 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 3iavA1 GLU 476 HG3 0.02 0.22 0.08 -0.04 2.34 2.61 3iavA1 TYR 477 H 0.20 0.42 -0.22 -0.55 8.29 8.15 3iavA1 TYR 477 HA 0.05 0.06 0.47 -0.75 4.56 4.38 3iavA1 TYR 477 HB2 0.08 0.10 0.15 -0.04 3.06 3.35 3iavA1 TYR 477 HB3 0.05 0.02 0.17 -0.04 2.98 3.18 3iavA1 TYR 477 HD2 0.07 0.02 -0.14 -0.04 7.15 7.05 3iavA1 TYR 477 HE2 0.05 0.03 -0.07 -0.04 6.85 6.82 3iavA1 GLU 478 H 0.17 0.51 -0.10 -0.55 8.60 8.64 3iavA1 GLU 478 HA 0.17 -0.04 0.51 -0.75 4.29 4.19 3iavA1 GLU 478 HB2 0.09 0.10 0.19 -0.04 2.09 2.43 3iavA1 GLU 478 HB3 0.10 0.05 0.06 -0.04 1.99 2.16 3iavA1 GLU 478 HG2 0.15 -0.13 0.09 -0.04 2.34 2.41 3iavA1 GLU 478 HG3 0.13 0.25 0.11 -0.04 2.34 2.80 3iavA1 ASP 479 H 0.05 0.53 -0.01 -0.55 8.40 8.43 3iavA1 ASP 479 HA 0.04 0.11 0.43 -0.75 4.63 4.45 3iavA1 ASP 479 HB2 0.02 0.03 0.07 -0.04 2.71 2.79 3iavA1 ASP 479 HB3 0.02 -0.02 0.08 -0.04 2.70 2.73 3iavA1 ALA 480 H -0.02 0.22 -0.47 -0.55 8.40 7.58 3iavA1 ALA 480 HA -0.03 0.13 0.75 -0.75 4.34 4.44 3iavA1 ALA 480 HB3 -0.08 -0.03 0.09 -0.04 1.41 1.36 3iavA1 LEU 481 H -0.14 0.53 0.07 -0.55 8.37 8.29 3iavA1 LEU 481 HA -0.09 0.20 1.11 -0.75 4.35 4.81 3iavA1 LEU 481 HB2 -0.64 0.06 0.10 -0.04 1.64 1.13 3iavA1 LEU 481 HB3 -0.20 -0.06 0.12 -0.04 1.64 1.45 3iavA1 LEU 481 HG -0.34 -0.04 -0.25 -0.04 1.64 0.97 3iavA1 LEU 481 HD13 -0.73 -0.03 0.00 -0.04 0.93 0.13 3iavA1 LEU 481 HD23 -0.12 0.03 0.00 -0.04 0.89 0.76 3iavA1 LEU 482 H 0.02 0.36 0.15 -0.55 8.37 8.36 3iavA1 LEU 482 HA 0.03 0.05 0.64 -0.75 4.35 4.32 3iavA1 LEU 482 HB2 0.12 0.09 0.35 -0.04 1.64 2.16 3iavA1 LEU 482 HB3 0.10 0.04 0.23 -0.04 1.64 1.98 3iavA1 LEU 482 HG 0.31 0.03 -0.03 -0.04 1.64 1.92 3iavA1 LEU 482 HD13 0.35 -0.02 -0.15 -0.04 0.93 1.07 3iavA1 LEU 482 HD23 0.24 -0.06 0.06 -0.04 0.89 1.09 3iavA1 ASN 483 H -0.06 0.61 0.02 -0.55 8.53 8.56 3iavA1 ASN 483 HA -0.07 0.56 0.67 -0.75 4.76 5.16 3iavA1 ASN 483 HB2 0.00 -0.01 0.16 -0.04 2.88 2.99 3iavA1 ASN 483 HB3 0.06 0.16 -0.09 -0.04 2.79 2.88 3iavA1 ASN 483 HD21 0.04 0.23 -0.41 -0.04 7.03 6.85 3iavA1 ASN 483 HD22 0.05 0.13 -0.50 -0.04 7.74 7.38 3iavA1 PRO 484 HA -0.19 0.13 0.83 -0.51 4.44 4.69 3iavA1 PRO 484 HB2 -0.24 -0.03 0.05 -0.04 2.28 2.02 3iavA1 PRO 484 HB3 -0.20 0.04 -0.07 -0.04 2.02 1.75 3iavA1 PRO 484 HG2 -0.92 -0.05 -0.10 -0.04 2.03 0.92 3iavA1 PRO 484 HG3 -0.31 0.24 -0.02 -0.04 2.03 1.90 3iavA1 PRO 484 HD2 -0.52 0.05 0.23 -0.04 3.68 3.40 3iavA1 PRO 484 HD3 -0.21 0.56 0.16 -0.04 3.65 4.12 3iavA1 TYR 485 H -0.18 0.20 -0.22 -0.55 8.29 7.54 3iavA1 TYR 485 HA -0.04 0.12 0.46 -0.75 4.56 4.35 3iavA1 TYR 485 HB2 -0.04 0.07 0.05 -0.04 3.06 3.11 3iavA1 TYR 485 HB3 -0.04 0.02 0.04 -0.04 2.98 2.97 3iavA1 TYR 485 HD2 -0.02 0.03 -0.00 -0.04 7.15 7.11 3iavA1 TYR 485 HE2 -0.01 0.04 0.01 -0.04 6.85 6.85 3iavA1 THR 486 H -0.02 0.22 -0.10 -0.55 8.28 7.83 3iavA1 THR 486 HA -0.03 0.11 0.55 -0.75 4.39 4.27 3iavA1 THR 486 HB -0.06 0.08 0.13 -0.04 4.32 4.43 3iavA1 THR 486 HG23 -0.08 -0.00 -0.04 -0.04 1.22 1.06 3iavA1 ALA 487 H -0.09 0.14 -0.21 -0.55 8.40 7.70 3iavA1 ALA 487 HA -0.17 0.06 0.38 -0.75 4.34 3.86 3iavA1 ALA 487 HB3 -0.02 0.06 0.01 -0.04 1.41 1.41 3iavA1 ALA 488 H -0.06 0.37 -0.26 -0.55 8.40 7.90 3iavA1 ALA 488 HA -0.02 0.13 0.44 -0.75 4.34 4.13 3iavA1 ALA 488 HB3 0.03 0.02 0.01 -0.04 1.41 1.42 3iavA1 GLU 489 H -0.04 0.37 -0.25 -0.55 8.60 8.13 3iavA1 GLU 489 HA -0.02 0.03 0.45 -0.75 4.29 3.99 3iavA1 GLU 489 HB2 -0.07 0.08 0.15 -0.04 2.09 2.21 3iavA1 GLU 489 HB3 -0.04 -0.06 0.08 -0.04 1.99 1.92 3iavA1 GLU 489 HG2 -0.00 -0.07 0.07 -0.04 2.34 2.30 3iavA1 GLU 489 HG3 0.01 0.60 0.25 -0.04 2.34 3.16 3iavA1 ARG 490 H -0.20 0.29 -0.33 -0.55 8.46 7.66 3iavA1 ARG 490 HA -0.13 0.12 0.61 -0.75 4.34 4.18 3iavA1 ARG 490 HB2 -0.85 0.04 0.09 -0.04 1.90 1.14 3iavA1 ARG 490 HB3 -0.64 -0.02 0.10 -0.04 1.80 1.20 3iavA1 ARG 490 HG2 -0.17 -0.01 -0.00 -0.04 1.67 1.44 3iavA1 ARG 490 HG3 -0.22 -0.00 -0.04 -0.04 1.67 1.37 3iavA1 ARG 490 HD2 -0.40 0.00 -0.04 -0.04 3.22 2.75 3iavA1 ARG 490 HD3 -0.39 -0.01 -0.01 -0.04 3.22 2.76 3iavA1 GLY 491 H -0.06 0.29 -0.45 -0.55 8.43 7.66 3iavA1 GLY 491 HA2 0.02 0.16 0.27 -0.51 4.01 3.96 3iavA1 GLY 491 HA3 0.04 0.05 0.39 -0.51 4.01 3.98 3iavA1 TYR 492 H 0.03 0.36 -0.18 -0.55 8.29 7.95 3iavA1 TYR 492 HA 0.00 0.06 0.36 -0.75 4.56 4.22 3iavA1 TYR 492 HB2 0.05 -0.04 0.03 -0.04 3.06 3.06 3iavA1 TYR 492 HB3 0.15 -0.08 -0.04 -0.04 2.98 2.96 3iavA1 TYR 492 HD2 0.11 0.03 -0.17 -0.04 7.15 7.08 3iavA1 TYR 492 HE2 0.07 -0.01 -0.06 -0.04 6.85 6.82 3iavA1 VAL 493 H 0.07 0.18 -0.31 -0.55 8.24 7.64 3iavA1 VAL 493 HA 0.00 0.17 0.73 -0.75 4.13 4.28 3iavA1 VAL 493 HB -0.03 0.07 -0.16 -0.04 2.12 1.96 3iavA1 VAL 493 HG13 0.01 -0.02 -0.28 -0.04 0.97 0.64 3iavA1 VAL 493 HG23 -0.02 -0.03 -0.28 -0.04 0.95 0.58 3iavA1 ASP 494 H -0.02 0.51 0.28 -0.55 8.40 8.62 3iavA1 ASP 494 HA 0.01 0.13 0.52 -0.75 4.63 4.53 3iavA1 ASP 494 HB2 -0.02 -0.00 0.12 -0.04 2.71 2.76 3iavA1 ASP 494 HB3 0.01 -0.03 0.08 -0.04 2.70 2.71 3iavA1 ALA 495 H -0.04 0.29 0.02 -0.55 8.40 8.13 3iavA1 ALA 495 HA 0.00 0.09 0.41 -0.75 4.34 4.09 3iavA1 ALA 495 HB3 -0.05 0.04 -0.11 -0.04 1.41 1.25 3iavA1 VAL 496 H 0.02 0.22 0.12 -0.55 8.24 8.05 3iavA1 VAL 496 HA -0.02 0.31 0.88 -0.75 4.13 4.54 3iavA1 VAL 496 HB 0.11 -0.05 0.12 -0.04 2.12 2.26 3iavA1 VAL 496 HG13 -0.06 0.02 -0.19 -0.04 0.97 0.70 3iavA1 VAL 496 HG23 -0.09 -0.01 -0.13 -0.04 0.95 0.68 3iavA1 ILE 497 H 0.06 0.59 0.21 -0.55 8.25 8.56 3iavA1 ILE 497 HA 0.02 0.18 0.97 -0.75 4.18 4.60 3iavA1 ILE 497 HB 0.04 -0.05 -0.03 -0.04 1.89 1.82 3iavA1 ILE 497 HG12 0.12 0.01 -0.17 -0.04 1.49 1.41 3iavA1 ILE 497 HG13 0.13 -0.03 -0.54 -0.04 1.21 0.73 3iavA1 ILE 497 HG23 -0.42 0.02 -0.30 -0.04 0.93 0.19 3iavA1 ILE 497 HD13 0.14 -0.01 -0.29 -0.04 0.88 0.69 3iavA1 MET 498 H 0.00 0.11 0.13 -0.55 8.47 8.17 3iavA1 MET 498 HA -0.14 0.18 0.60 -0.75 4.52 4.41 3iavA1 MET 498 HB2 -0.05 -0.04 0.13 -0.04 2.15 2.16 3iavA1 MET 498 HB3 -0.12 -0.07 0.04 -0.04 2.03 1.84 3iavA1 MET 498 HG2 -0.02 0.03 0.06 -0.04 2.63 2.66 3iavA1 MET 498 HG3 -0.03 0.00 0.04 -0.04 2.56 2.53 3iavA1 MET 498 HE3 -0.09 -0.01 0.06 -0.04 2.10 2.03 3iavA1 PRO 499 HA -1.75 0.11 0.34 -0.51 4.44 2.63 3iavA1 PRO 499 HB2 -0.75 -0.08 -0.37 -0.04 2.28 1.04 3iavA1 PRO 499 HB3 -2.25 0.11 -0.01 -0.04 2.02 -0.18 3iavA1 PRO 499 HG2 -0.54 0.13 0.14 -0.04 2.03 1.71 3iavA1 PRO 499 HG3 -1.12 0.03 0.16 -0.04 2.03 1.05 3iavA1 PRO 499 HD2 -0.34 0.06 0.25 -0.04 3.68 3.61 3iavA1 PRO 499 HD3 -0.32 0.22 0.36 -0.04 3.65 3.87 3iavA1 SER 500 H -0.29 0.12 -0.26 -0.55 8.46 7.49 3iavA1 SER 500 HA -0.10 0.26 0.39 -0.75 4.49 4.28 3iavA1 SER 500 HB2 -0.05 -0.07 -0.20 -0.04 3.95 3.59 3iavA1 SER 500 HB3 -0.11 0.01 0.04 -0.04 3.93 3.82 3iavA1 ASP 501 H -0.09 0.51 -0.65 -0.55 8.40 7.63 3iavA1 ASP 501 HA 0.04 0.08 0.60 -0.75 4.63 4.60 3iavA1 ASP 501 HB2 0.03 -0.10 0.04 -0.04 2.71 2.64 3iavA1 ASP 501 HB3 0.13 0.12 0.02 -0.04 2.70 2.94 3iavA1 THR 502 H 0.08 0.51 -0.31 -0.55 8.28 8.00 3iavA1 THR 502 HA 0.27 0.04 0.31 -0.75 4.39 4.24 3iavA1 THR 502 HB 0.29 0.02 0.06 -0.04 4.32 4.66 3iavA1 THR 502 HG23 0.39 0.00 -0.20 -0.04 1.22 1.37 3iavA1 ARG 503 H 0.14 0.19 -0.13 -0.55 8.46 8.11 3iavA1 ARG 503 HA 0.15 0.12 0.40 -0.75 4.34 4.25 3iavA1 ARG 503 HB2 0.12 0.14 0.13 -0.04 1.90 2.26 3iavA1 ARG 503 HB3 0.08 -0.06 0.08 -0.04 1.80 1.86 3iavA1 ARG 503 HG2 0.07 -0.07 -0.15 -0.04 1.67 1.48 3iavA1 ARG 503 HG3 0.10 0.13 0.12 -0.04 1.67 1.97 3iavA1 ARG 503 HD2 0.06 -0.04 -0.04 -0.04 3.22 3.16 3iavA1 ARG 503 HD3 0.08 0.31 0.10 -0.04 3.22 3.66 3iavA1 ARG 504 H 0.07 0.11 -0.32 -0.55 8.46 7.77 3iavA1 ARG 504 HA 0.01 0.03 0.37 -0.75 4.34 4.00 3iavA1 ARG 504 HB2 -0.01 0.02 0.10 -0.04 1.90 1.97 3iavA1 ARG 504 HB3 -0.05 0.13 0.11 -0.04 1.80 1.96 3iavA1 ARG 504 HG2 -0.16 0.01 -0.20 -0.04 1.67 1.28 3iavA1 ARG 504 HG3 -0.05 -0.03 0.04 -0.04 1.67 1.60 3iavA1 ARG 504 HD2 -0.07 -0.02 -0.01 -0.04 3.22 3.08 3iavA1 ARG 504 HD3 -0.04 0.01 0.03 -0.04 3.22 3.17 3iavA1 HIS 505 H 0.14 0.47 -0.13 -0.55 8.41 8.35 3iavA1 HIS 505 HA 0.04 0.01 0.39 -0.75 4.63 4.31 3iavA1 HIS 505 HB2 0.08 0.10 0.10 -0.04 3.26 3.50 3iavA1 HIS 505 HB3 0.05 0.01 -0.10 -0.04 3.20 3.11 3iavA1 HIS 505 HD2 0.05 0.09 -0.09 -0.04 6.97 6.98 3iavA1 HIS 505 HE1 0.03 0.02 -0.07 -0.04 7.75 7.69 3iavA1 ILE 506 H 0.15 0.52 -0.20 -0.55 8.25 8.17 3iavA1 ILE 506 HA 0.08 0.05 0.44 -0.75 4.18 3.99 3iavA1 ILE 506 HB 0.13 0.07 0.12 -0.04 1.89 2.17 3iavA1 ILE 506 HG12 0.04 -0.01 -0.09 -0.04 1.49 1.39 3iavA1 ILE 506 HG13 0.12 0.03 -0.04 -0.04 1.21 1.28 3iavA1 ILE 506 HG23 0.10 0.00 -0.19 -0.04 0.93 0.81 3iavA1 ILE 506 HD13 0.17 -0.02 -0.16 -0.04 0.88 0.83 3iavA1 VAL 507 H 0.07 0.64 -0.02 -0.55 8.24 8.39 3iavA1 VAL 507 HA 0.06 0.06 0.38 -0.75 4.13 3.87 3iavA1 VAL 507 HB 0.03 0.03 0.18 -0.04 2.12 2.32 3iavA1 VAL 507 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.83 3iavA1 VAL 507 HG23 0.06 0.03 0.04 -0.04 0.95 1.04 3iavA1 ARG 508 H 0.02 0.64 -0.00 -0.55 8.46 8.56 3iavA1 ARG 508 HA 0.01 0.00 0.42 -0.75 4.34 4.02 3iavA1 ARG 508 HB2 -0.03 0.09 0.09 -0.04 1.90 2.00 3iavA1 ARG 508 HB3 -0.01 -0.04 0.02 -0.04 1.80 1.74 3iavA1 ARG 508 HG2 -0.01 -0.04 0.04 -0.04 1.67 1.62 3iavA1 ARG 508 HG3 -0.02 0.07 0.10 -0.04 1.67 1.77 3iavA1 ARG 508 HD2 -0.10 -0.00 -0.05 -0.04 3.22 3.03 3iavA1 ARG 508 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.12 3iavA1 GLY 509 H 0.05 0.45 -0.39 -0.55 8.43 8.00 3iavA1 GLY 509 HA2 0.04 -0.02 0.44 -0.51 4.01 3.97 3iavA1 GLY 509 HA3 0.05 0.11 0.32 -0.51 4.01 3.98 3iavA1 LEU 510 H 0.05 0.68 -0.04 -0.55 8.37 8.51 3iavA1 LEU 510 HA 0.04 0.01 0.37 -0.75 4.35 4.01 3iavA1 LEU 510 HB2 0.05 0.07 0.12 -0.04 1.64 1.85 3iavA1 LEU 510 HB3 0.05 0.03 0.00 -0.04 1.64 1.68 3iavA1 LEU 510 HG 0.05 0.02 0.03 -0.04 1.64 1.70 3iavA1 LEU 510 HD13 0.08 -0.01 -0.09 -0.04 0.93 0.87 3iavA1 LEU 510 HD23 0.05 0.00 -0.08 -0.04 0.89 0.82 3iavA1 ARG 511 H 0.03 0.38 -0.31 -0.55 8.46 8.01 3iavA1 ARG 511 HA 0.02 0.05 0.43 -0.75 4.34 4.09 3iavA1 ARG 511 HB2 0.02 0.13 0.15 -0.04 1.90 2.15 3iavA1 ARG 511 HB3 0.02 -0.07 0.02 -0.04 1.80 1.72 3iavA1 ARG 511 HG2 0.02 -0.03 0.04 -0.04 1.67 1.66 3iavA1 ARG 511 HG3 0.03 0.35 0.06 -0.04 1.67 2.06 3iavA1 ARG 511 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 3iavA1 ARG 511 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 3iavA1 GLN 512 H 0.02 0.38 -0.18 -0.55 8.47 8.15 3iavA1 GLN 512 HA 0.01 0.05 0.61 -0.75 4.36 4.28 3iavA1 GLN 512 HB2 0.02 0.11 0.16 -0.04 2.15 2.40 3iavA1 GLN 512 HB3 0.01 -0.05 0.05 -0.04 2.02 1.99 3iavA1 GLN 512 HG2 0.01 -0.03 0.04 -0.04 2.40 2.38 3iavA1 GLN 512 HG3 0.02 -0.00 0.06 -0.04 2.39 2.42 3iavA1 GLN 512 HE21 0.01 -0.06 0.00 -0.04 6.97 6.88 3iavA1 GLN 512 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.64 3iavA1 LEU 513 H 0.02 0.61 0.06 -0.55 8.37 8.52 3iavA1 LEU 513 HA 0.01 0.05 0.50 -0.75 4.35 4.17 3iavA1 LEU 513 HB2 0.02 0.05 0.04 -0.04 1.64 1.71 3iavA1 LEU 513 HB3 0.02 -0.02 0.08 -0.04 1.64 1.68 3iavA1 LEU 513 HG 0.02 0.01 0.02 -0.04 1.64 1.65 3iavA1 LEU 513 HD13 0.01 -0.04 -0.12 -0.04 0.93 0.74 3iavA1 LEU 513 HD23 0.01 0.01 0.01 -0.04 0.89 0.87 3iavA1 ARG 514 H 0.02 0.31 -0.50 -0.55 8.46 7.74 3iavA1 ARG 514 HA 0.02 0.06 0.41 -0.75 4.34 4.08 3iavA1 ARG 514 HB2 0.02 0.28 0.20 -0.04 1.90 2.36 3iavA1 ARG 514 HB3 0.02 -0.01 0.05 -0.04 1.80 1.82 3iavA1 ARG 514 HG2 0.01 -0.02 -0.01 -0.04 1.67 1.62 3iavA1 ARG 514 HG3 0.02 0.04 0.11 -0.04 1.67 1.80 3iavA1 ARG 514 HD2 0.01 -0.05 0.03 -0.04 3.22 3.17 3iavA1 ARG 514 HD3 0.01 -0.04 0.03 -0.04 3.22 3.18 3iavA1 THR 515 H 0.01 0.21 -0.44 -0.55 8.28 7.51 3iavA1 THR 515 HA 0.01 0.19 0.72 -0.75 4.39 4.55 3iavA1 THR 515 HB 0.01 -0.07 0.16 -0.04 4.32 4.38 3iavA1 THR 515 HG23 0.01 -0.02 -0.01 -0.04 1.22 1.16 3iavA1 LYS 516 H 0.01 0.59 -0.33 -0.55 8.42 8.14 3iavA1 LYS 516 HA 0.01 -0.12 0.41 -0.75 4.32 3.86 3iavA1 LYS 516 HB2 0.01 -0.06 0.17 -0.04 1.87 1.96 3iavA1 LYS 516 HB3 0.01 0.08 0.10 -0.04 1.79 1.94 3iavA1 LYS 516 HG2 0.00 0.03 -0.36 -0.04 1.46 1.09 3iavA1 LYS 516 HG3 0.00 -0.12 -0.04 -0.04 1.46 1.26 3iavA1 LYS 516 HD2 0.01 -0.19 -0.08 -0.04 1.69 1.39 3iavA1 LYS 516 HD3 0.01 0.08 -0.42 -0.04 1.68 1.31 3iavA1 LYS 516 HE2 0.00 0.05 -0.13 -0.04 2.99 2.87 3iavA1 LYS 516 HE3 -0.00 -0.11 -0.09 -0.04 2.99 2.75 3iavA1 ARG 517 H 0.00 0.13 0.22 -0.55 8.46 8.26 3iavA1 ARG 517 HA 0.00 0.21 0.86 -0.75 4.34 4.66 3iavA1 ARG 517 HB2 0.00 -0.10 0.18 -0.04 1.90 1.94 3iavA1 ARG 517 HB3 -0.00 -0.06 0.04 -0.04 1.80 1.73 3iavA1 ARG 517 HG2 0.00 0.08 0.00 -0.04 1.67 1.71 3iavA1 ARG 517 HG3 0.00 0.26 -0.23 -0.04 1.67 1.67 3iavA1 ARG 517 HD2 -0.00 -0.06 0.01 -0.04 3.22 3.13 3iavA1 ARG 517 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 3iavA1 GLU 518 H -0.00 0.39 0.20 -0.55 8.60 8.64 3iavA1 GLU 518 HA -0.01 0.02 0.69 -0.75 4.29 4.24 3iavA1 GLU 518 HB2 -0.00 0.01 -0.21 -0.04 2.09 1.84 3iavA1 GLU 518 HB3 -0.01 0.11 -0.01 -0.04 1.99 2.04 3iavA1 GLU 518 HG2 -0.01 0.05 -0.12 -0.04 2.34 2.22 3iavA1 GLU 518 HG3 -0.01 -0.10 0.12 -0.04 2.34 2.31 3iavA1 SER 519 H -0.01 0.23 0.21 -0.55 8.46 8.35 3iavA1 SER 519 HA -0.01 0.19 0.76 -0.75 4.49 4.67 3iavA1 SER 519 HB2 -0.01 0.05 0.09 -0.04 3.95 4.04 3iavA1 SER 519 HB3 -0.01 0.03 -0.14 -0.04 3.93 3.77 3iavA1 LEU 520 H -0.02 0.13 0.13 -0.55 8.37 8.07 3iavA1 LEU 520 HA -0.03 0.16 0.75 -0.75 4.35 4.48 3iavA1 LEU 520 HB2 -0.02 -0.01 0.02 -0.04 1.64 1.59 3iavA1 LEU 520 HB3 -0.04 -0.02 0.12 -0.04 1.64 1.66 3iavA1 LEU 520 HG -0.03 -0.00 -0.03 -0.04 1.64 1.54 3iavA1 LEU 520 HD13 -0.05 0.00 0.03 -0.04 0.93 0.87 3iavA1 LEU 520 HD23 -0.06 0.05 -0.06 -0.04 0.89 0.78 3iavA1 PRO 521 HA -0.01 0.05 0.43 -0.51 4.44 4.40 3iavA1 PRO 521 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.22 3iavA1 PRO 521 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.03 3iavA1 PRO 521 HG2 -0.02 -0.01 0.06 -0.04 2.03 2.02 3iavA1 PRO 521 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 3iavA1 PRO 521 HD2 -0.03 0.08 0.16 -0.04 3.68 3.85 3iavA1 PRO 521 HD3 -0.03 0.18 0.22 -0.04 3.65 3.98 3iavA1 PRO 522 HA -0.01 0.10 0.45 -0.51 4.44 4.46 3iavA1 PRO 522 HB2 -0.01 -0.03 -0.01 -0.04 2.28 2.19 3iavA1 PRO 522 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 3iavA1 PRO 522 HG2 -0.01 -0.02 0.10 -0.04 2.03 2.06 3iavA1 PRO 522 HG3 -0.01 -0.01 0.08 -0.04 2.03 2.05 3iavA1 PRO 522 HD2 -0.01 0.03 0.22 -0.04 3.68 3.87 3iavA1 PRO 522 HD3 -0.01 0.16 0.18 -0.04 3.65 3.94 3iavA1 LYS 523 H -0.01 0.33 0.19 -0.55 8.42 8.37 3iavA1 LYS 523 HA -0.04 -0.02 0.43 -0.75 4.32 3.94 3iavA1 LYS 523 HB2 -0.05 -0.06 0.06 -0.04 1.87 1.78 3iavA1 LYS 523 HB3 -0.02 0.18 -0.28 -0.04 1.79 1.63 3iavA1 LYS 523 HG2 0.00 0.12 -0.18 -0.04 1.46 1.37 3iavA1 LYS 523 HG3 0.01 -0.07 -0.50 -0.04 1.46 0.85 3iavA1 LYS 523 HD2 0.06 -0.08 -0.34 -0.04 1.69 1.29 3iavA1 LYS 523 HD3 0.03 0.03 -0.35 -0.04 1.68 1.35 3iavA1 LYS 523 HE2 -0.00 0.03 -0.21 -0.04 2.99 2.77 3iavA1 LYS 523 HE3 0.00 0.13 -0.13 -0.04 2.99 2.94 3iavA1 LYS 524 H -0.11 0.11 0.15 -0.55 8.42 8.01 3iavA1 LYS 524 HA -0.03 0.07 0.50 -0.75 4.32 4.11 3iavA1 LYS 524 HB2 -0.31 -0.01 0.14 -0.04 1.87 1.65 3iavA1 LYS 524 HB3 -0.07 0.03 0.04 -0.04 1.79 1.75 3iavA1 LYS 524 HG2 -0.04 0.02 0.05 -0.04 1.46 1.45 3iavA1 LYS 524 HG3 -0.07 -0.05 0.06 -0.04 1.46 1.36 3iavA1 LYS 524 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.59 3iavA1 LYS 524 HD3 -0.10 -0.00 0.03 -0.04 1.68 1.57 3iavA1 LYS 524 HE2 -0.04 0.04 -0.00 -0.04 2.99 2.95 3iavA1 LYS 524 HE3 -0.01 0.01 0.01 -0.04 2.99 2.97 3iavA1 HIS 525 H -0.22 0.18 0.03 -0.55 8.41 7.86 3iavA1 HIS 525 HA 0.02 0.14 0.26 -0.75 4.63 4.30 3iavA1 HIS 525 HB2 0.01 -0.02 0.14 -0.04 3.26 3.35 3iavA1 HIS 525 HB3 0.00 0.25 0.14 -0.04 3.20 3.55 3iavA1 HIS 525 HD2 -0.00 0.04 -0.19 -0.04 6.97 6.78 3iavA1 HIS 525 HE1 -0.00 -0.07 -0.07 -0.04 7.75 7.56 3iavA1 GLY 526 H 0.21 0.16 0.09 -0.55 8.43 8.34 3iavA1 GLY 526 HA2 0.17 0.13 0.57 -0.51 4.01 4.36 3iavA1 GLY 526 HA3 0.32 0.05 0.32 -0.51 4.01 4.19 3iavA1 ASN 527 H 0.21 0.15 -0.01 -0.55 8.53 8.34 3iavA1 ASN 527 HA 0.04 0.23 0.80 -0.75 4.76 5.08 3iavA1 ASN 527 HB2 0.07 0.01 -0.11 -0.04 2.88 2.82 3iavA1 ASN 527 HB3 0.06 -0.03 0.11 -0.04 2.79 2.89 3iavA1 ASN 527 HD21 0.01 -0.05 -0.01 -0.04 7.03 6.94 3iavA1 ASN 527 HD22 0.03 -0.03 -0.00 -0.04 7.74 7.70 3iavA1 ILE 528 H -0.35 0.11 -0.21 -0.55 8.25 7.26 3iavA1 ILE 528 HA -1.00 0.03 0.34 -0.75 4.18 2.80 3iavA1 ILE 528 HB -1.27 -0.02 0.04 -0.04 1.89 0.60 3iavA1 ILE 528 HG12 -0.34 0.25 -0.07 -0.04 1.49 1.28 3iavA1 ILE 528 HG13 -0.87 -0.07 0.08 -0.04 1.21 0.31 3iavA1 ILE 528 HG23 -0.25 0.01 -0.16 -0.04 0.93 0.49 3iavA1 ILE 528 HD13 -0.18 -0.00 -0.02 -0.04 0.88 0.64 3iavA1 PRO 529 HA -0.08 -0.05 0.45 -0.51 4.44 4.25 3iavA1 PRO 529 HB2 -0.05 0.18 0.07 -0.04 2.28 2.44 3iavA1 PRO 529 HB3 -0.04 -0.11 0.12 -0.04 2.02 1.95 3iavA1 PRO 529 HG2 0.00 -0.00 0.03 -0.04 2.03 2.02 3iavA1 PRO 529 HG3 -0.02 0.01 0.08 -0.04 2.03 2.06 3iavA1 PRO 529 HD2 -0.22 0.11 0.13 -0.04 3.68 3.66 3iavA1 PRO 529 HD3 -0.19 0.12 0.17 -0.04 3.65 3.71 3iavA1 LEU 530 H -0.06 0.02 0.06 -0.55 8.37 7.84 3iavA1 LEU 530 HA -0.06 0.29 0.63 -0.75 4.35 4.45 3iavA1 LEU 530 HB2 -0.06 0.00 0.02 -0.04 1.64 1.56 3iavA1 LEU 530 HB3 -0.05 -0.06 0.03 -0.04 1.64 1.52 3iavA1 LEU 530 HG -0.07 -0.02 -0.04 -0.04 1.64 1.48 3iavA1 LEU 530 HD13 -0.11 0.12 -0.25 -0.04 0.93 0.65 3iavA1 LEU 530 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.71