============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. TYR 21 0.840 241.743 96.739-133.947 -99.200 -91.000 PHE 36 1.000 264.137 95.588-138.637 -99.200 -91.000 TYR 62 0.840 255.249 113.408-138.531 -99.200 -91.000 TRP 70 1.040 262.563 101.357-137.885 -99.200 -91.000 TRP6 70 1.020 260.785 100.738-139.340 -99.200 -91.000 TRP 71 1.040 260.699 93.575-131.389 -99.200 -91.000 TRP6 71 1.020 258.560 92.802-130.716 -99.200 -91.000 HIS 77 0.900 268.830 84.914-145.359 -99.200 -91.000 TYR 124 0.840 239.941 91.078-143.332 -99.200 -91.000 TYR 132 0.840 254.357 108.242-164.573 -99.200 -91.000 TYR 133 0.840 255.637 106.553-156.934 -99.200 -91.000 HIS 139 0.900 247.597 104.096-169.483 -99.200 -91.000 TYR 141 0.840 245.154 108.785-171.883 -99.200 -91.000 PHE 150 1.000 241.449 98.672-149.566 -99.200 -91.000 TYR 158 0.840 243.816 83.315-157.287 -99.200 -91.000 TRP 163 1.040 238.771 67.175-155.357 -99.200 -91.000 TRP6 163 1.020 237.015 68.759-155.133 -99.200 -91.000 HIS 165 0.900 242.166 64.313-166.651 -99.200 -91.000 PHE 176 1.000 226.290 65.683-154.139 -99.200 -91.000 PHE 181 1.000 222.689 69.496-156.474 -99.200 -91.000 PHE 199 1.000 233.845 86.691-141.613 -99.200 -91.000 TRP 211 1.040 243.033 103.451-148.836 -99.200 -91.000 TRP6 211 1.020 244.973 102.412-147.984 -99.200 -91.000 HIS 224 0.900 229.898 93.076-161.051 -99.200 -91.000 TYR 231 0.840 222.655 82.050-158.451 -99.200 -91.000 PHE 236 1.000 233.664 91.099-153.981 -99.200 -91.000 TRP 239 1.040 226.244 89.138-149.804 -99.200 -91.000 TRP6 239 1.020 227.270 87.122-150.488 -99.200 -91.000 TYR 241 0.840 226.988 98.749-155.818 -99.200 -91.000 PHE 248 1.000 231.785 102.433-144.051 -99.200 -91.000 HIS 251 0.900 230.791 109.333-143.583 -99.200 -91.000 TYR 262 0.840 220.831 112.338-155.537 -99.200 -91.000 TRP 290 1.040 239.916 110.487-166.942 -99.200 -91.000 TRP6 290 1.020 241.114 109.921-168.901 -99.200 -91.000 TYR 292 0.840 237.048 103.483-163.528 -99.200 -91.000 TYR 304 0.840 243.577 87.099-163.961 -99.200 -91.000 HIS 335 0.900 260.982 93.478-154.717 -99.200 -91.000 TYR 341 0.840 269.351 92.176-160.453 -99.200 -91.000 PHE 363 1.000 246.903 99.575-140.434 -99.200 -91.000 TRP 366 1.040 252.548 108.753-137.561 -99.200 -91.000 TRP6 366 1.020 254.670 108.278-136.631 -99.200 -91.000 TYR 375 0.840 260.448 116.842-152.711 -99.200 -91.000 HIS 393 0.900 263.472 100.128-169.231 -99.200 -91.000 TYR 405 0.840 266.387 105.214-155.468 -99.200 -91.000 TYR 412 0.840 266.851 114.361-154.666 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xkdA1 ALA 5 HA 0.08 0.04 0.17 -0.75 4.34 3.87 1xkdA1 ALA 5 HB3 0.09 -0.03 0.08 -0.04 1.41 1.51 1xkdA1 SER 6 H 0.06 -0.01 0.03 -0.55 8.46 7.99 1xkdA1 SER 6 HA 0.03 -0.06 0.40 -0.75 4.49 4.11 1xkdA1 SER 6 HB2 0.03 -0.10 0.03 -0.04 3.95 3.86 1xkdA1 SER 6 HB3 0.04 0.33 0.19 -0.04 3.93 4.44 1xkdA1 PRO 7 HA 0.01 0.23 0.44 -0.51 4.44 4.61 1xkdA1 PRO 7 HB2 -0.09 -0.06 -0.14 -0.04 2.28 1.95 1xkdA1 PRO 7 HB3 -0.14 0.11 -0.15 -0.04 2.02 1.79 1xkdA1 PRO 7 HG2 -0.07 -0.05 -0.03 -0.04 2.03 1.84 1xkdA1 PRO 7 HG3 -0.06 0.03 -0.00 -0.04 2.03 1.96 1xkdA1 PRO 7 HD2 -0.01 0.08 0.14 -0.04 3.68 3.84 1xkdA1 PRO 7 HD3 0.01 0.03 0.19 -0.04 3.65 3.84 1xkdA1 PRO 8 HA 0.01 0.09 0.42 -0.51 4.44 4.46 1xkdA1 PRO 8 HB2 0.01 -0.09 -0.23 -0.04 2.28 1.93 1xkdA1 PRO 8 HB3 0.09 0.30 -0.19 -0.04 2.02 2.17 1xkdA1 PRO 8 HG2 -0.16 -0.11 -0.05 -0.04 2.03 1.68 1xkdA1 PRO 8 HG3 0.03 0.08 -0.01 -0.04 2.03 2.09 1xkdA1 PRO 8 HD2 -0.18 0.01 0.24 -0.04 3.68 3.71 1xkdA1 PRO 8 HD3 0.02 0.27 0.24 -0.04 3.65 4.13 1xkdA1 CYS 9 H -0.00 0.10 0.19 -0.55 8.50 8.24 1xkdA1 CYS 9 HA -0.04 0.15 0.85 -0.75 4.58 4.79 1xkdA1 CYS 9 HB2 -0.01 0.01 0.07 -0.04 2.97 3.00 1xkdA1 CYS 9 HB3 -0.02 -0.01 0.09 -0.04 2.97 2.99 1xkdA1 THR 10 H 0.00 0.14 0.15 -0.55 8.28 8.02 1xkdA1 THR 10 HA -0.00 0.16 0.91 -0.75 4.39 4.70 1xkdA1 THR 10 HB 0.01 -0.04 0.11 -0.04 4.32 4.35 1xkdA1 THR 10 HG23 0.00 0.04 -0.12 -0.04 1.22 1.10 1xkdA1 THR 11 H 0.01 0.18 0.14 -0.55 8.28 8.06 1xkdA1 THR 11 HA 0.04 0.12 0.37 -0.75 4.39 4.16 1xkdA1 THR 11 HB 0.02 -0.04 0.13 -0.04 4.32 4.39 1xkdA1 THR 11 HG23 0.03 0.04 -0.07 -0.04 1.22 1.18 1xkdA1 GLU 12 H 0.03 0.01 -0.19 -0.55 8.60 7.90 1xkdA1 GLU 12 HA 0.03 0.17 0.37 -0.75 4.29 4.11 1xkdA1 GLU 12 HB2 0.02 -0.00 -0.04 -0.04 2.09 2.03 1xkdA1 GLU 12 HB3 0.02 0.08 0.07 -0.04 1.99 2.11 1xkdA1 GLU 12 HG2 0.02 0.06 0.02 -0.04 2.34 2.39 1xkdA1 GLU 12 HG3 0.02 -0.01 0.00 -0.04 2.34 2.31 1xkdA1 GLU 13 H 0.04 0.10 -0.44 -0.55 8.60 7.75 1xkdA1 GLU 13 HA 0.05 0.17 0.60 -0.75 4.29 4.36 1xkdA1 GLU 13 HB2 0.03 -0.15 0.16 -0.04 2.09 2.10 1xkdA1 GLU 13 HB3 0.05 0.07 0.11 -0.04 1.99 2.19 1xkdA1 GLU 13 HG2 0.03 0.14 0.04 -0.04 2.34 2.52 1xkdA1 GLU 13 HG3 0.03 -0.05 -0.05 -0.04 2.34 2.22 1xkdA1 LEU 14 H 0.09 0.30 -0.47 -0.55 8.37 7.74 1xkdA1 LEU 14 HA 0.31 0.00 0.40 -0.75 4.35 4.30 1xkdA1 LEU 14 HB2 0.14 0.29 0.23 -0.04 1.64 2.25 1xkdA1 LEU 14 HB3 0.32 0.01 -0.05 -0.04 1.64 1.87 1xkdA1 LEU 14 HG 0.07 -0.11 -0.10 -0.04 1.64 1.47 1xkdA1 LEU 14 HD13 0.09 -0.01 -0.06 -0.04 0.93 0.91 1xkdA1 LEU 14 HD23 0.04 0.06 -0.09 -0.04 0.89 0.86 1xkdA1 SER 15 H 0.42 0.21 0.11 -0.55 8.46 8.65 1xkdA1 SER 15 HA -0.07 0.13 0.78 -0.75 4.49 4.59 1xkdA1 SER 15 HB2 0.05 -0.01 -0.33 -0.04 3.95 3.62 1xkdA1 SER 15 HB3 0.02 0.00 0.07 -0.04 3.93 3.98 1xkdA1 PRO 16 HA -2.32 0.05 0.43 -0.51 4.44 2.08 1xkdA1 PRO 16 HB2 -0.47 0.06 -0.06 -0.04 2.28 1.77 1xkdA1 PRO 16 HB3 -0.85 0.02 0.02 -0.04 2.02 1.17 1xkdA1 PRO 16 HG2 -0.36 0.02 0.01 -0.04 2.03 1.66 1xkdA1 PRO 16 HG3 -1.03 0.01 -0.02 -0.04 2.03 0.96 1xkdA1 PRO 16 HD2 -0.28 0.09 0.15 -0.04 3.68 3.60 1xkdA1 PRO 16 HD3 -0.26 0.14 0.01 -0.04 3.65 3.50 1xkdA1 PRO 17 HA -0.12 0.12 0.22 -0.51 4.44 4.15 1xkdA1 PRO 17 HB2 -0.00 0.07 -0.07 -0.04 2.28 2.23 1xkdA1 PRO 17 HB3 0.04 -0.01 0.10 -0.04 2.02 2.11 1xkdA1 PRO 17 HG2 0.09 0.13 -0.26 -0.04 2.03 1.94 1xkdA1 PRO 17 HG3 0.06 -0.05 0.10 -0.04 2.03 2.09 1xkdA1 PRO 17 HD2 -0.28 0.08 0.02 -0.04 3.68 3.46 1xkdA1 PRO 17 HD3 -0.95 0.02 0.16 -0.04 3.65 2.84 1xkdA1 PRO 18 HA -0.05 0.03 0.46 -0.51 4.44 4.36 1xkdA1 PRO 18 HB2 -0.01 0.01 0.00 -0.04 2.28 2.24 1xkdA1 PRO 18 HB3 -0.02 0.01 0.13 -0.04 2.02 2.10 1xkdA1 PRO 18 HG2 0.01 0.02 0.10 -0.04 2.03 2.13 1xkdA1 PRO 18 HG3 0.01 0.03 0.09 -0.04 2.03 2.11 1xkdA1 PRO 18 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 1xkdA1 PRO 18 HD3 -0.03 0.17 0.17 -0.04 3.65 3.92 1xkdA1 GLY 19 H -0.03 0.12 0.16 -0.55 8.43 8.13 1xkdA1 GLY 19 HA2 -0.02 -0.05 0.33 -0.51 4.01 3.76 1xkdA1 GLY 19 HA3 -0.01 0.12 0.50 -0.51 4.01 4.11 1xkdA1 GLY 20 H -0.06 0.31 -0.29 -0.55 8.43 7.85 1xkdA1 GLY 20 HA2 -0.04 0.31 0.70 -0.51 4.01 4.47 1xkdA1 GLY 20 HA3 -0.07 0.01 0.15 -0.51 4.01 3.58 1xkdA1 SER 21 H -0.04 0.70 0.29 -0.55 8.46 8.86 1xkdA1 SER 21 HA -0.06 0.12 0.87 -0.75 4.49 4.68 1xkdA1 SER 21 HB2 -0.02 -0.06 -0.01 -0.04 3.95 3.82 1xkdA1 SER 21 HB3 -0.02 0.02 0.05 -0.04 3.93 3.94 1xkdA1 LEU 22 H -0.04 0.10 0.13 -0.55 8.37 8.01 1xkdA1 LEU 22 HA -0.02 0.03 0.50 -0.75 4.35 4.11 1xkdA1 LEU 22 HB2 -0.03 -0.12 0.17 -0.04 1.64 1.63 1xkdA1 LEU 22 HB3 0.01 0.15 -0.04 -0.04 1.64 1.71 1xkdA1 LEU 22 HG 0.03 0.29 0.03 -0.04 1.64 1.95 1xkdA1 LEU 22 HD13 -0.07 -0.02 -0.04 -0.04 0.93 0.77 1xkdA1 LEU 22 HD23 -0.03 -0.03 0.02 -0.04 0.89 0.80 1xkdA1 VAL 23 H 0.00 0.20 0.37 -0.55 8.24 8.26 1xkdA1 VAL 23 HA -0.01 0.12 0.84 -0.75 4.13 4.33 1xkdA1 VAL 23 HB 0.02 0.26 0.30 -0.04 2.12 2.66 1xkdA1 VAL 23 HG13 -0.00 -0.02 -0.17 -0.04 0.97 0.75 1xkdA1 VAL 23 HG23 -0.08 -0.03 0.16 -0.04 0.95 0.97 1xkdA1 GLU 24 H 0.02 0.55 0.40 -0.55 8.60 9.03 1xkdA1 GLU 24 HA 0.07 0.22 0.98 -0.75 4.29 4.80 1xkdA1 GLU 24 HB2 0.02 -0.04 0.15 -0.04 2.09 2.18 1xkdA1 GLU 24 HB3 0.03 -0.08 0.01 -0.04 1.99 1.90 1xkdA1 GLU 24 HG2 0.02 -0.03 -0.03 -0.04 2.34 2.26 1xkdA1 GLU 24 HG3 0.02 0.18 -0.22 -0.04 2.34 2.28 1xkdA1 TYR 25 H 0.14 0.19 0.10 -0.55 8.29 8.17 1xkdA1 TYR 25 HA 0.01 0.40 0.85 -0.75 4.56 5.07 1xkdA1 TYR 25 HB2 0.05 0.16 -0.03 -0.04 3.06 3.20 1xkdA1 TYR 25 HB3 0.05 -0.05 0.19 -0.04 2.98 3.13 1xkdA1 TYR 25 HD2 0.04 0.02 -0.18 -0.04 7.15 6.99 1xkdA1 TYR 25 HE2 0.07 -0.05 -0.27 -0.04 6.85 6.56 1xkdA1 SER 26 H -0.13 0.49 0.14 -0.55 8.46 8.41 1xkdA1 SER 26 HA -0.20 0.14 0.80 -0.75 4.49 4.47 1xkdA1 SER 26 HB2 -0.06 0.01 0.01 -0.04 3.95 3.87 1xkdA1 SER 26 HB3 -0.07 -0.07 0.04 -0.04 3.93 3.79 1xkdA1 GLY 27 H -0.14 0.10 0.14 -0.55 8.43 7.98 1xkdA1 GLY 27 HA2 -0.10 0.02 0.33 -0.51 4.01 3.75 1xkdA1 GLY 27 HA3 -0.10 0.06 0.69 -0.51 4.01 4.15 1xkdA1 GLY 28 H -0.06 0.13 0.09 -0.55 8.43 8.03 1xkdA1 GLY 28 HA2 -0.06 0.21 0.72 -0.51 4.01 4.37 1xkdA1 GLY 28 HA3 0.04 -0.02 0.33 -0.51 4.01 3.84 1xkdA1 SER 29 H -0.17 0.37 -0.42 -0.55 8.46 7.69 1xkdA1 SER 29 HA 0.06 0.17 0.80 -0.75 4.49 4.77 1xkdA1 SER 29 HB2 -0.04 0.00 0.13 -0.04 3.95 4.01 1xkdA1 SER 29 HB3 -0.01 0.03 -0.11 -0.04 3.93 3.80 1xkdA1 LEU 30 H 0.06 0.18 0.17 -0.55 8.37 8.23 1xkdA1 LEU 30 HA 0.14 0.33 0.98 -0.75 4.35 5.06 1xkdA1 LEU 30 HB2 -0.05 -0.02 0.07 -0.04 1.64 1.60 1xkdA1 LEU 30 HB3 -0.13 -0.01 0.12 -0.04 1.64 1.58 1xkdA1 LEU 30 HG -0.08 0.02 -0.12 -0.04 1.64 1.43 1xkdA1 LEU 30 HD13 0.00 -0.00 -0.10 -0.04 0.93 0.80 1xkdA1 LEU 30 HD23 -0.55 -0.00 -0.07 -0.04 0.89 0.23 1xkdA1 ARG 31 H 0.03 0.77 0.29 -0.55 8.46 9.00 1xkdA1 ARG 31 HA -0.00 0.14 0.94 -0.75 4.34 4.66 1xkdA1 ARG 31 HB2 0.00 -0.02 -0.07 -0.04 1.90 1.77 1xkdA1 ARG 31 HB3 0.01 -0.06 0.18 -0.04 1.80 1.88 1xkdA1 ARG 31 HG2 0.01 0.05 -0.28 -0.04 1.67 1.40 1xkdA1 ARG 31 HG3 0.00 0.00 -0.03 -0.04 1.67 1.60 1xkdA1 ARG 31 HD2 -0.00 -0.04 -0.04 -0.04 3.22 3.10 1xkdA1 ARG 31 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 1xkdA1 VAL 32 H 0.00 0.24 0.10 -0.55 8.24 8.04 1xkdA1 VAL 32 HA -0.05 0.16 0.89 -0.75 4.13 4.38 1xkdA1 VAL 32 HB 0.02 0.01 0.17 -0.04 2.12 2.27 1xkdA1 VAL 32 HG13 -0.28 0.05 -0.06 -0.04 0.97 0.64 1xkdA1 VAL 32 HG23 -0.17 0.01 -0.10 -0.04 0.95 0.65 1xkdA1 PRO 33 HA 0.05 0.08 0.48 -0.51 4.44 4.53 1xkdA1 PRO 33 HB2 0.02 -0.14 -0.01 -0.04 2.28 2.12 1xkdA1 PRO 33 HB3 0.01 0.02 0.03 -0.04 2.02 2.04 1xkdA1 PRO 33 HG2 -0.01 0.04 -0.22 -0.04 2.03 1.81 1xkdA1 PRO 33 HG3 -0.01 0.13 -0.21 -0.04 2.03 1.90 1xkdA1 PRO 33 HD2 -0.04 0.08 0.17 -0.04 3.68 3.86 1xkdA1 PRO 33 HD3 -0.01 0.30 0.19 -0.04 3.65 4.09 1xkdA1 ASP 34 H 0.04 0.10 0.15 -0.55 8.40 8.14 1xkdA1 ASP 34 HA 0.15 0.11 0.49 -0.75 4.63 4.63 1xkdA1 ASP 34 HB2 -0.01 -0.07 0.14 -0.04 2.71 2.73 1xkdA1 ASP 34 HB3 -0.05 0.31 0.21 -0.04 2.70 3.12 1xkdA1 ASN 35 H 0.06 -0.05 -0.28 -0.55 8.53 7.71 1xkdA1 ASN 35 HA 0.08 0.45 0.90 -0.75 4.76 5.43 1xkdA1 ASN 35 HB2 0.01 0.14 0.19 -0.04 2.88 3.17 1xkdA1 ASN 35 HB3 0.02 -0.02 -0.02 -0.04 2.79 2.74 1xkdA1 ASN 35 HD21 -0.02 -0.12 -0.16 -0.04 7.03 6.70 1xkdA1 ASN 35 HD22 -0.01 0.86 0.23 -0.04 7.74 8.77 1xkdA1 PRO 36 HA -0.06 0.29 0.37 -0.51 4.44 4.53 1xkdA1 PRO 36 HB2 -0.24 0.06 -0.12 -0.04 2.28 1.94 1xkdA1 PRO 36 HB3 -0.15 0.08 0.03 -0.04 2.02 1.94 1xkdA1 PRO 36 HG2 -0.35 -0.14 -0.04 -0.04 2.03 1.45 1xkdA1 PRO 36 HG3 -0.66 0.07 -0.08 -0.04 2.03 1.32 1xkdA1 PRO 36 HD2 0.19 0.16 -0.26 -0.04 3.68 3.73 1xkdA1 PRO 36 HD3 0.29 0.23 -0.56 -0.04 3.65 3.56 1xkdA1 VAL 37 H -0.06 0.54 0.23 -0.55 8.24 8.39 1xkdA1 VAL 37 HA -0.06 0.28 0.83 -0.75 4.13 4.43 1xkdA1 VAL 37 HB -0.02 -0.06 0.07 -0.04 2.12 2.07 1xkdA1 VAL 37 HG13 0.13 -0.01 -0.14 -0.04 0.97 0.91 1xkdA1 VAL 37 HG23 -0.14 -0.01 -0.18 -0.04 0.95 0.58 1xkdA1 VAL 38 H -0.11 0.52 0.16 -0.55 8.24 8.25 1xkdA1 VAL 38 HA 0.03 0.25 0.77 -0.75 4.13 4.42 1xkdA1 VAL 38 HB -0.77 -0.11 -0.03 -0.04 2.12 1.17 1xkdA1 VAL 38 HG13 0.10 0.02 -0.22 -0.04 0.97 0.82 1xkdA1 VAL 38 HG23 -0.36 0.03 -0.26 -0.04 0.95 0.32 1xkdA1 ALA 39 H 0.18 0.54 0.26 -0.55 8.40 8.84 1xkdA1 ALA 39 HA 0.30 0.24 0.73 -0.75 4.34 4.86 1xkdA1 ALA 39 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.43 1xkdA1 PHE 40 H 0.07 0.62 0.35 -0.55 8.34 8.82 1xkdA1 PHE 40 HA 0.08 0.36 0.64 -0.75 4.62 4.95 1xkdA1 PHE 40 HB2 -0.04 -0.02 0.02 -0.04 3.15 3.07 1xkdA1 PHE 40 HB3 0.22 0.06 -0.05 -0.04 3.06 3.24 1xkdA1 PHE 40 HD2 0.16 0.01 -0.26 -0.04 7.28 7.14 1xkdA1 PHE 40 HE2 0.09 0.01 -0.21 -0.04 7.38 7.22 1xkdA1 PHE 40 HZ 0.03 0.02 -0.07 -0.04 7.32 7.26 1xkdA1 ILE 41 H 0.09 0.66 0.32 -0.55 8.25 8.77 1xkdA1 ILE 41 HA -0.19 0.35 0.98 -0.75 4.18 4.56 1xkdA1 ILE 41 HB -0.03 0.01 0.16 -0.04 1.89 1.99 1xkdA1 ILE 41 HG12 -0.16 0.03 -0.35 -0.04 1.49 0.97 1xkdA1 ILE 41 HG13 -0.11 0.01 -0.41 -0.04 1.21 0.65 1xkdA1 ILE 41 HG23 -0.06 -0.06 -0.11 -0.04 0.93 0.66 1xkdA1 ILE 41 HD13 -0.08 0.00 -0.21 -0.04 0.88 0.55 1xkdA1 ARG 42 H -0.08 0.24 0.16 -0.55 8.46 8.23 1xkdA1 ARG 42 HA 0.10 0.08 0.29 -0.75 4.34 4.05 1xkdA1 ARG 42 HB2 -0.02 -0.03 0.16 -0.04 1.90 1.97 1xkdA1 ARG 42 HB3 0.05 -0.04 -0.01 -0.04 1.80 1.77 1xkdA1 ARG 42 HG2 0.17 0.01 0.01 -0.04 1.67 1.82 1xkdA1 ARG 42 HG3 0.12 0.05 0.02 -0.04 1.67 1.83 1xkdA1 ARG 42 HD2 0.02 -0.02 0.02 -0.04 3.22 3.20 1xkdA1 ARG 42 HD3 0.08 -0.02 0.02 -0.04 3.22 3.25 1xkdA1 GLY 43 H -0.03 0.01 -0.05 -0.55 8.43 7.82 1xkdA1 GLY 43 HA2 0.01 0.08 0.31 -0.51 4.01 3.91 1xkdA1 GLY 43 HA3 0.03 0.22 0.40 -0.51 4.01 4.16 1xkdA1 ASP 44 H 0.06 0.72 0.30 -0.55 8.40 8.94 1xkdA1 ASP 44 HA 0.19 0.23 1.01 -0.75 4.63 5.31 1xkdA1 ASP 44 HB2 0.04 -0.02 0.03 -0.04 2.71 2.72 1xkdA1 ASP 44 HB3 0.01 -0.02 0.16 -0.04 2.70 2.81 1xkdA1 GLY 45 H -0.10 0.13 0.18 -0.55 8.43 8.09 1xkdA1 GLY 45 HA2 -0.04 0.06 0.40 -0.51 4.01 3.92 1xkdA1 GLY 45 HA3 0.01 0.15 0.52 -0.51 4.01 4.18 1xkdA1 VAL 46 H 0.04 0.50 0.32 -0.55 8.24 8.56 1xkdA1 VAL 46 HA 0.03 -0.05 0.50 -0.75 4.13 3.85 1xkdA1 VAL 46 HB 0.01 -0.10 0.10 -0.04 2.12 2.09 1xkdA1 VAL 46 HG13 0.04 0.03 -0.05 -0.04 0.97 0.95 1xkdA1 VAL 46 HG23 0.05 0.03 -0.12 -0.04 0.95 0.86 1xkdA1 GLY 47 H 0.06 0.67 -0.29 -0.55 8.43 8.32 1xkdA1 GLY 47 HA2 0.06 -0.05 0.41 -0.51 4.01 3.92 1xkdA1 GLY 47 HA3 0.06 0.18 0.32 -0.51 4.01 4.06 1xkdA1 PRO 48 HA 0.05 0.04 0.45 -0.51 4.44 4.47 1xkdA1 PRO 48 HB2 0.05 -0.02 -0.00 -0.04 2.28 2.27 1xkdA1 PRO 48 HB3 0.06 0.04 0.04 -0.04 2.02 2.12 1xkdA1 PRO 48 HG2 0.15 0.03 -0.03 -0.04 2.03 2.13 1xkdA1 PRO 48 HG3 0.13 0.04 -0.10 -0.04 2.03 2.06 1xkdA1 PRO 48 HD2 0.07 0.27 -0.35 -0.04 3.68 3.62 1xkdA1 PRO 48 HD3 0.11 0.12 -0.48 -0.04 3.65 3.35 1xkdA1 GLU 49 H 0.03 0.18 -0.26 -0.55 8.60 8.00 1xkdA1 GLU 49 HA 0.00 0.07 0.35 -0.75 4.29 3.96 1xkdA1 GLU 49 HB2 0.02 0.13 0.18 -0.04 2.09 2.37 1xkdA1 GLU 49 HB3 0.01 -0.04 -0.00 -0.04 1.99 1.91 1xkdA1 GLU 49 HG2 0.01 0.04 0.05 -0.04 2.34 2.39 1xkdA1 GLU 49 HG3 0.02 0.05 0.05 -0.04 2.34 2.42 1xkdA1 VAL 50 H 0.03 0.52 -0.04 -0.55 8.24 8.19 1xkdA1 VAL 50 HA 0.01 0.01 0.42 -0.75 4.13 3.82 1xkdA1 VAL 50 HB 0.06 -0.07 0.11 -0.04 2.12 2.18 1xkdA1 VAL 50 HG13 0.02 0.02 -0.13 -0.04 0.97 0.84 1xkdA1 VAL 50 HG23 0.09 0.06 -0.00 -0.04 0.95 1.06 1xkdA1 VAL 51 H 0.00 0.72 -0.04 -0.55 8.24 8.37 1xkdA1 VAL 51 HA -0.08 0.04 0.39 -0.75 4.13 3.74 1xkdA1 VAL 51 HB 0.02 0.04 0.12 -0.04 2.12 2.26 1xkdA1 VAL 51 HG13 -0.01 -0.02 -0.27 -0.04 0.97 0.64 1xkdA1 VAL 51 HG23 0.03 0.05 -0.06 -0.04 0.95 0.93 1xkdA1 GLU 52 H -0.05 0.59 -0.10 -0.55 8.60 8.49 1xkdA1 GLU 52 HA -0.20 0.02 0.38 -0.75 4.29 3.73 1xkdA1 GLU 52 HB2 -0.04 0.17 0.18 -0.04 2.09 2.35 1xkdA1 GLU 52 HB3 -0.04 0.11 0.16 -0.04 1.99 2.18 1xkdA1 GLU 52 HG2 -0.06 -0.02 -0.16 -0.04 2.34 2.05 1xkdA1 GLU 52 HG3 -0.06 -0.01 0.01 -0.04 2.34 2.25 1xkdA1 SER 53 H -0.06 0.39 -0.28 -0.55 8.46 7.97 1xkdA1 SER 53 HA -0.06 0.02 0.45 -0.75 4.49 4.15 1xkdA1 SER 53 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.93 1xkdA1 SER 53 HB3 -0.01 0.09 0.18 -0.04 3.93 4.15 1xkdA1 ALA 54 H -0.09 0.54 -0.16 -0.55 8.40 8.15 1xkdA1 ALA 54 HA -0.05 -0.03 0.41 -0.75 4.34 3.91 1xkdA1 ALA 54 HB3 -0.08 0.02 -0.03 -0.04 1.41 1.28 1xkdA1 LEU 55 H -0.37 0.58 -0.15 -0.55 8.37 7.90 1xkdA1 LEU 55 HA -0.66 0.04 0.38 -0.75 4.35 3.35 1xkdA1 LEU 55 HB2 -0.55 0.08 0.08 -0.04 1.64 1.22 1xkdA1 LEU 55 HB3 -1.02 -0.01 0.01 -0.04 1.64 0.57 1xkdA1 LEU 55 HG -0.83 0.11 -0.08 -0.04 1.64 0.80 1xkdA1 LEU 55 HD13 -1.85 -0.01 -0.07 -0.04 0.93 -1.05 1xkdA1 LEU 55 HD23 -1.92 -0.03 -0.09 -0.04 0.89 -1.19 1xkdA1 LYS 56 H -0.17 0.39 -0.23 -0.55 8.42 7.86 1xkdA1 LYS 56 HA -0.04 0.04 0.35 -0.75 4.32 3.92 1xkdA1 LYS 56 HB2 -0.08 0.12 0.19 -0.04 1.87 2.07 1xkdA1 LYS 56 HB3 -0.05 -0.03 -0.05 -0.04 1.79 1.62 1xkdA1 LYS 56 HG2 -0.06 -0.02 0.02 -0.04 1.46 1.37 1xkdA1 LYS 56 HG3 -0.10 0.13 0.06 -0.04 1.46 1.51 1xkdA1 LYS 56 HD2 -0.05 -0.04 -0.03 -0.04 1.69 1.53 1xkdA1 LYS 56 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.58 1xkdA1 LYS 56 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.89 1xkdA1 LYS 56 HE3 -0.03 -0.05 -0.03 -0.04 2.99 2.84 1xkdA1 VAL 57 H -0.05 0.54 -0.08 -0.55 8.24 8.10 1xkdA1 VAL 57 HA -0.01 0.04 0.48 -0.75 4.13 3.89 1xkdA1 VAL 57 HB -0.02 0.05 0.14 -0.04 2.12 2.25 1xkdA1 VAL 57 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.81 1xkdA1 VAL 57 HG23 -0.07 0.02 0.03 -0.04 0.95 0.88 1xkdA1 VAL 58 H 0.05 0.55 -0.14 -0.55 8.24 8.14 1xkdA1 VAL 58 HA 0.14 0.02 0.36 -0.75 4.13 3.90 1xkdA1 VAL 58 HB 0.24 0.20 0.17 -0.04 2.12 2.68 1xkdA1 VAL 58 HG13 0.40 -0.01 -0.14 -0.04 0.97 1.18 1xkdA1 VAL 58 HG23 0.16 -0.03 -0.03 -0.04 0.95 1.00 1xkdA1 ASP 59 H 0.18 0.65 -0.06 -0.55 8.40 8.63 1xkdA1 ASP 59 HA 0.23 -0.01 0.46 -0.75 4.63 4.55 1xkdA1 ASP 59 HB2 0.12 0.07 0.14 -0.04 2.71 2.99 1xkdA1 ASP 59 HB3 0.14 -0.03 -0.01 -0.04 2.70 2.75 1xkdA1 ALA 60 H 0.06 0.46 -0.25 -0.55 8.40 8.13 1xkdA1 ALA 60 HA 0.04 0.02 0.46 -0.75 4.34 4.10 1xkdA1 ALA 60 HB3 0.02 0.02 0.14 -0.04 1.41 1.54 1xkdA1 ALA 61 H 0.07 0.53 -0.19 -0.55 8.40 8.26 1xkdA1 ALA 61 HA 0.02 0.01 0.32 -0.75 4.34 3.93 1xkdA1 ALA 61 HB3 0.07 0.02 0.10 -0.04 1.41 1.56 1xkdA1 VAL 62 H 0.14 0.70 -0.01 -0.55 8.24 8.52 1xkdA1 VAL 62 HA 0.01 -0.00 0.30 -0.75 4.13 3.69 1xkdA1 VAL 62 HB 0.40 -0.04 -0.00 -0.04 2.12 2.44 1xkdA1 VAL 62 HG13 0.37 0.04 -0.02 -0.04 0.97 1.31 1xkdA1 VAL 62 HG23 0.23 -0.01 -0.26 -0.04 0.95 0.86 1xkdA1 LYS 63 H 0.07 0.57 -0.16 -0.55 8.42 8.35 1xkdA1 LYS 63 HA 0.04 -0.08 0.47 -0.75 4.32 4.00 1xkdA1 LYS 63 HB2 0.06 0.07 0.15 -0.04 1.87 2.10 1xkdA1 LYS 63 HB3 0.03 0.12 0.13 -0.04 1.79 2.03 1xkdA1 LYS 63 HG2 0.02 -0.06 -0.03 -0.04 1.46 1.35 1xkdA1 LYS 63 HG3 0.03 -0.01 0.04 -0.04 1.46 1.48 1xkdA1 LYS 63 HD2 0.02 0.04 -0.02 -0.04 1.69 1.69 1xkdA1 LYS 63 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.59 1xkdA1 LYS 63 HE2 0.04 0.02 -0.00 -0.04 2.99 3.00 1xkdA1 LYS 63 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 1xkdA1 LYS 64 H -0.01 0.59 -0.15 -0.55 8.42 8.30 1xkdA1 LYS 64 HA -0.03 0.01 0.40 -0.75 4.32 3.95 1xkdA1 LYS 64 HB2 -0.01 -0.02 0.03 -0.04 1.87 1.83 1xkdA1 LYS 64 HB3 -0.04 0.07 0.13 -0.04 1.79 1.91 1xkdA1 LYS 64 HG2 -0.03 0.08 -0.05 -0.04 1.46 1.42 1xkdA1 LYS 64 HG3 -0.07 -0.08 -0.25 -0.04 1.46 1.03 1xkdA1 LYS 64 HD2 -0.03 -0.09 0.08 -0.04 1.69 1.62 1xkdA1 LYS 64 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1xkdA1 LYS 64 HE2 -0.03 0.06 -0.03 -0.04 2.99 2.96 1xkdA1 LYS 64 HE3 -0.04 -0.17 -0.02 -0.04 2.99 2.71 1xkdA1 VAL 65 H -0.19 0.50 -0.11 -0.55 8.24 7.89 1xkdA1 VAL 65 HA -0.20 0.10 0.44 -0.75 4.13 3.72 1xkdA1 VAL 65 HB -0.47 -0.07 0.03 -0.04 2.12 1.57 1xkdA1 VAL 65 HG13 -0.17 0.04 -0.09 -0.04 0.97 0.72 1xkdA1 VAL 65 HG23 -1.06 0.03 -0.15 -0.04 0.95 -0.27 1xkdA1 TYR 66 H -0.14 0.43 -0.15 -0.55 8.29 7.89 1xkdA1 TYR 66 HA -0.13 0.18 0.83 -0.75 4.56 4.69 1xkdA1 TYR 66 HB2 -0.19 0.16 0.08 -0.04 3.06 3.07 1xkdA1 TYR 66 HB3 -0.24 -0.09 0.12 -0.04 2.98 2.72 1xkdA1 TYR 66 HD2 -0.28 0.05 -0.05 -0.04 7.15 6.84 1xkdA1 TYR 66 HE2 -0.20 -0.02 -0.05 -0.04 6.85 6.53 1xkdA1 GLY 67 H -0.02 0.31 -0.22 -0.55 8.43 7.95 1xkdA1 GLY 67 HA2 -0.00 0.17 0.39 -0.51 4.01 4.06 1xkdA1 GLY 67 HA3 -0.00 -0.02 0.32 -0.51 4.01 3.80 1xkdA1 GLY 68 H 0.02 0.15 -0.04 -0.55 8.43 8.01 1xkdA1 GLY 68 HA2 0.02 0.05 0.31 -0.51 4.01 3.88 1xkdA1 GLY 68 HA3 0.01 0.04 0.49 -0.51 4.01 4.03 1xkdA1 SER 69 H -0.01 0.63 -0.36 -0.55 8.46 8.18 1xkdA1 SER 69 HA -0.04 0.03 0.59 -0.75 4.49 4.32 1xkdA1 SER 69 HB2 -0.09 0.04 0.11 -0.04 3.95 3.97 1xkdA1 SER 69 HB3 -0.12 -0.09 0.05 -0.04 3.93 3.73 1xkdA1 ARG 70 H -0.04 0.05 -0.20 -0.55 8.46 7.72 1xkdA1 ARG 70 HA -0.08 0.37 0.87 -0.75 4.34 4.75 1xkdA1 ARG 70 HB2 -0.50 -0.10 -0.03 -0.04 1.90 1.24 1xkdA1 ARG 70 HB3 -0.69 0.08 0.08 -0.04 1.80 1.24 1xkdA1 ARG 70 HG2 -0.36 0.16 -0.54 -0.04 1.67 0.89 1xkdA1 ARG 70 HG3 -0.78 -0.07 -0.15 -0.04 1.67 0.63 1xkdA1 ARG 70 HD2 -0.82 0.10 0.00 -0.04 3.22 2.46 1xkdA1 ARG 70 HD3 -0.52 -0.04 -0.05 -0.04 3.22 2.57 1xkdA1 ARG 71 H 0.18 0.69 0.22 -0.55 8.46 9.00 1xkdA1 ARG 71 HA 0.15 -0.08 0.40 -0.75 4.34 4.06 1xkdA1 ARG 71 HB2 0.06 0.13 -0.26 -0.04 1.90 1.78 1xkdA1 ARG 71 HB3 0.05 0.00 -0.09 -0.04 1.80 1.72 1xkdA1 ARG 71 HG2 0.06 0.14 -0.20 -0.04 1.67 1.64 1xkdA1 ARG 71 HG3 0.09 -0.07 0.06 -0.04 1.67 1.71 1xkdA1 ARG 71 HD2 0.07 -0.05 -0.04 -0.04 3.22 3.15 1xkdA1 ARG 71 HD3 0.05 -0.01 -0.04 -0.04 3.22 3.18 1xkdA1 ILE 72 H 0.08 0.04 0.07 -0.55 8.25 7.89 1xkdA1 ILE 72 HA -0.20 0.25 0.53 -0.75 4.18 4.01 1xkdA1 ILE 72 HB -0.46 -0.09 0.05 -0.04 1.89 1.35 1xkdA1 ILE 72 HG12 -0.48 0.05 -0.08 -0.04 1.49 0.94 1xkdA1 ILE 72 HG13 -0.00 0.00 -0.11 -0.04 1.21 1.06 1xkdA1 ILE 72 HG23 -1.57 0.00 -0.25 -0.04 0.93 -0.93 1xkdA1 ILE 72 HD13 0.11 -0.02 -0.09 -0.04 0.88 0.84 1xkdA1 VAL 73 H -0.22 0.80 0.10 -0.55 8.24 8.37 1xkdA1 VAL 73 HA -0.02 0.08 0.79 -0.75 4.13 4.22 1xkdA1 VAL 73 HB -0.06 -0.04 -0.05 -0.04 2.12 1.92 1xkdA1 VAL 73 HG13 0.01 0.01 -0.21 -0.04 0.97 0.74 1xkdA1 VAL 73 HG23 -0.02 0.03 -0.38 -0.04 0.95 0.54 1xkdA1 TRP 74 H 0.20 0.15 -0.00 -0.55 7.97 7.77 1xkdA1 TRP 74 HA 0.23 0.29 0.56 -0.75 4.62 4.94 1xkdA1 TRP 74 HB2 0.07 -0.03 0.08 -0.04 3.23 3.32 1xkdA1 TRP 74 HB3 0.06 -0.05 -0.05 -0.04 3.23 3.15 1xkdA1 TRP 74 HD1 -0.01 0.04 -0.00 -0.04 7.22 7.20 1xkdA1 TRP 74 HE1 -0.01 0.01 -0.00 -0.04 10.20 10.16 1xkdA1 TRP 74 HE3 0.17 0.13 -0.19 -0.04 7.59 7.65 1xkdA1 TRP 74 HZ2 0.00 -0.03 -0.06 -0.04 7.44 7.32 1xkdA1 TRP 74 HZ3 0.06 0.01 -0.14 -0.04 7.13 7.02 1xkdA1 TRP 74 HH2 0.00 -0.03 -0.09 -0.04 7.19 7.03 1xkdA1 TRP 75 H 0.72 0.65 0.30 -0.55 7.97 9.10 1xkdA1 TRP 75 HA 0.19 0.16 0.94 -0.75 4.62 5.16 1xkdA1 TRP 75 HB2 0.09 0.09 -0.11 -0.04 3.23 3.26 1xkdA1 TRP 75 HB3 0.11 -0.08 -0.00 -0.04 3.23 3.21 1xkdA1 TRP 75 HD1 0.04 -0.05 0.04 -0.04 7.22 7.21 1xkdA1 TRP 75 HE1 0.00 0.06 -0.09 -0.04 10.20 10.13 1xkdA1 TRP 75 HE3 0.03 0.00 -0.09 -0.04 7.59 7.48 1xkdA1 TRP 75 HZ2 0.00 -0.15 -0.21 -0.04 7.44 7.04 1xkdA1 TRP 75 HZ3 0.01 0.08 -0.01 -0.04 7.13 7.17 1xkdA1 TRP 75 HH2 0.01 -0.00 -0.11 -0.04 7.19 7.04 1xkdA1 GLU 76 H 0.23 0.19 0.09 -0.55 8.60 8.56 1xkdA1 GLU 76 HA -1.14 0.18 0.63 -0.75 4.29 3.20 1xkdA1 GLU 76 HB2 -0.30 -0.01 0.08 -0.04 2.09 1.81 1xkdA1 GLU 76 HB3 -0.18 -0.01 0.09 -0.04 1.99 1.84 1xkdA1 GLU 76 HG2 -0.45 0.07 -0.14 -0.04 2.34 1.79 1xkdA1 GLU 76 HG3 -1.22 0.00 0.06 -0.04 2.34 1.14 1xkdA1 LEU 77 H -0.52 0.70 0.47 -0.55 8.37 8.47 1xkdA1 LEU 77 HA -0.37 0.19 0.80 -0.75 4.35 4.21 1xkdA1 LEU 77 HB2 -0.32 -0.03 -0.05 -0.04 1.64 1.20 1xkdA1 LEU 77 HB3 -0.32 -0.08 0.08 -0.04 1.64 1.28 1xkdA1 LEU 77 HG -0.76 0.08 -0.27 -0.04 1.64 0.65 1xkdA1 LEU 77 HD13 -0.49 0.02 -0.11 -0.04 0.93 0.31 1xkdA1 LEU 77 HD23 -1.05 0.05 -0.07 -0.04 0.89 -0.21 1xkdA1 LEU 78 H -0.19 0.26 0.13 -0.55 8.37 8.02 1xkdA1 LEU 78 HA -0.16 0.08 1.00 -0.75 4.35 4.52 1xkdA1 LEU 78 HB2 -0.11 0.08 0.02 -0.04 1.64 1.58 1xkdA1 LEU 78 HB3 -0.12 -0.15 -0.18 -0.04 1.64 1.14 1xkdA1 LEU 78 HG -0.15 0.01 -0.27 -0.04 1.64 1.19 1xkdA1 LEU 78 HD13 -0.08 0.06 -0.20 -0.04 0.93 0.66 1xkdA1 LEU 78 HD23 -0.14 -0.00 -0.19 -0.04 0.89 0.53 1xkdA1 ALA 79 H -0.10 0.19 0.21 -0.55 8.40 8.15 1xkdA1 ALA 79 HA -0.07 0.31 0.57 -0.75 4.34 4.40 1xkdA1 ALA 79 HB3 -0.06 0.02 0.02 -0.04 1.41 1.36 1xkdA1 GLY 80 H -0.03 0.80 0.37 -0.55 8.43 9.03 1xkdA1 GLY 80 HA2 0.01 0.07 0.38 -0.51 4.01 3.96 1xkdA1 GLY 80 HA3 0.02 0.09 0.75 -0.51 4.01 4.35 1xkdA1 HIS 81 H 0.20 0.18 0.16 -0.55 8.41 8.41 1xkdA1 HIS 81 HA -0.01 0.07 0.15 -0.75 4.63 4.08 1xkdA1 HIS 81 HB2 -0.01 0.07 0.09 -0.04 3.26 3.38 1xkdA1 HIS 81 HB3 -0.01 -0.05 0.15 -0.04 3.20 3.26 1xkdA1 HIS 81 HD2 -0.00 0.03 -0.10 -0.04 6.97 6.86 1xkdA1 HIS 81 HE1 0.00 0.16 0.12 -0.04 7.75 7.99 1xkdA1 LEU 82 H -0.53 0.15 -0.18 -0.55 8.37 7.26 1xkdA1 LEU 82 HA -0.27 0.13 0.59 -0.75 4.35 4.05 1xkdA1 LEU 82 HB2 -0.26 -0.05 0.05 -0.04 1.64 1.33 1xkdA1 LEU 82 HB3 -0.19 0.09 -0.02 -0.04 1.64 1.49 1xkdA1 LEU 82 HG -0.87 -0.03 0.04 -0.04 1.64 0.74 1xkdA1 LEU 82 HD13 -0.11 0.00 0.04 -0.04 0.93 0.82 1xkdA1 LEU 82 HD23 -0.14 0.02 0.01 -0.04 0.89 0.74 1xkdA1 ALA 83 H -0.12 0.08 -0.48 -0.55 8.40 7.33 1xkdA1 ALA 83 HA -0.08 0.10 0.42 -0.75 4.34 4.02 1xkdA1 ALA 83 HB3 -0.06 0.01 -0.14 -0.04 1.41 1.17 1xkdA1 ARG 84 H -0.04 0.42 -0.23 -0.55 8.46 8.06 1xkdA1 ARG 84 HA -0.02 -0.05 0.17 -0.75 4.34 3.69 1xkdA1 ARG 84 HB2 0.01 -0.03 -0.07 -0.04 1.90 1.76 1xkdA1 ARG 84 HB3 0.01 0.10 -0.00 -0.04 1.80 1.87 1xkdA1 ARG 84 HG2 0.00 0.06 -0.16 -0.04 1.67 1.53 1xkdA1 ARG 84 HG3 -0.00 -0.06 -0.22 -0.04 1.67 1.35 1xkdA1 ARG 84 HD2 0.01 0.04 -0.08 -0.04 3.22 3.15 1xkdA1 ARG 84 HD3 0.01 -0.07 -0.08 -0.04 3.22 3.04 1xkdA1 GLU 85 H -0.03 0.50 -0.14 -0.55 8.60 8.39 1xkdA1 GLU 85 HA -0.00 0.01 0.27 -0.75 4.29 3.81 1xkdA1 GLU 85 HB2 -0.05 0.02 0.23 -0.04 2.09 2.25 1xkdA1 GLU 85 HB3 -0.02 0.02 -0.01 -0.04 1.99 1.94 1xkdA1 GLU 85 HG2 0.02 -0.00 0.03 -0.04 2.34 2.35 1xkdA1 GLU 85 HG3 0.03 -0.05 0.04 -0.04 2.34 2.31 1xkdA1 LYS 86 H -0.05 0.41 -0.27 -0.55 8.42 7.97 1xkdA1 LYS 86 HA -0.02 0.10 0.46 -0.75 4.32 4.11 1xkdA1 LYS 86 HB2 -0.05 -0.05 0.06 -0.04 1.87 1.79 1xkdA1 LYS 86 HB3 -0.05 -0.00 0.03 -0.04 1.79 1.73 1xkdA1 LYS 86 HG2 -0.03 0.04 -0.11 -0.04 1.46 1.32 1xkdA1 LYS 86 HG3 -0.02 -0.01 0.06 -0.04 1.46 1.46 1xkdA1 LYS 86 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 1xkdA1 LYS 86 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.54 1xkdA1 LYS 86 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.90 1xkdA1 LYS 86 HE3 -0.01 0.16 -0.03 -0.04 2.99 3.07 1xkdA1 CYS 87 H -0.03 0.55 -0.01 -0.55 8.50 8.45 1xkdA1 CYS 87 HA -0.02 0.17 0.68 -0.75 4.58 4.66 1xkdA1 CYS 87 HB2 -0.03 0.11 0.11 -0.04 2.97 3.12 1xkdA1 CYS 87 HB3 -0.03 -0.08 0.11 -0.04 2.97 2.93 1xkdA1 GLY 88 H -0.02 0.43 0.12 -0.55 8.43 8.42 1xkdA1 GLY 88 HA2 -0.01 0.07 0.33 -0.51 4.01 3.90 1xkdA1 GLY 88 HA3 -0.01 0.11 0.63 -0.51 4.01 4.22 1xkdA1 GLU 89 H -0.02 0.28 -0.26 -0.55 8.60 8.05 1xkdA1 GLU 89 HA -0.01 0.13 0.66 -0.75 4.29 4.32 1xkdA1 GLU 89 HB2 -0.02 -0.11 -0.10 -0.04 2.09 1.83 1xkdA1 GLU 89 HB3 -0.01 0.13 -0.16 -0.04 1.99 1.90 1xkdA1 GLU 89 HG2 -0.02 0.15 -0.25 -0.04 2.34 2.18 1xkdA1 GLU 89 HG3 -0.03 -0.05 -0.27 -0.04 2.34 1.95 1xkdA1 LEU 90 H -0.01 0.18 0.05 -0.55 8.37 8.04 1xkdA1 LEU 90 HA -0.02 0.08 0.33 -0.75 4.35 3.99 1xkdA1 LEU 90 HB2 -0.01 0.07 0.08 -0.04 1.64 1.73 1xkdA1 LEU 90 HB3 -0.01 -0.06 0.07 -0.04 1.64 1.59 1xkdA1 LEU 90 HG -0.00 0.01 -0.03 -0.04 1.64 1.58 1xkdA1 LEU 90 HD13 -0.00 0.02 -0.00 -0.04 0.93 0.90 1xkdA1 LEU 90 HD23 0.01 0.01 -0.08 -0.04 0.89 0.78 1xkdA1 LEU 91 H -0.02 0.10 -0.29 -0.55 8.37 7.61 1xkdA1 LEU 91 HA -0.04 0.22 0.85 -0.75 4.35 4.62 1xkdA1 LEU 91 HB2 -0.03 -0.08 -0.19 -0.04 1.64 1.30 1xkdA1 LEU 91 HB3 -0.02 -0.01 0.08 -0.04 1.64 1.64 1xkdA1 LEU 91 HG -0.03 0.04 -0.15 -0.04 1.64 1.46 1xkdA1 LEU 91 HD13 -0.05 0.02 -0.02 -0.04 0.93 0.84 1xkdA1 LEU 91 HD23 -0.02 0.00 -0.10 -0.04 0.89 0.73 1xkdA1 PRO 92 HA -0.03 0.06 0.53 -0.51 4.44 4.50 1xkdA1 PRO 92 HB2 -0.06 -0.15 0.01 -0.04 2.28 2.04 1xkdA1 PRO 92 HB3 -0.04 0.23 0.16 -0.04 2.02 2.34 1xkdA1 PRO 92 HG2 -0.06 0.13 0.08 -0.04 2.03 2.14 1xkdA1 PRO 92 HG3 -0.04 0.08 0.01 -0.04 2.03 2.03 1xkdA1 PRO 92 HD2 -0.07 0.30 0.19 -0.04 3.68 4.06 1xkdA1 PRO 92 HD3 -0.05 0.14 -0.32 -0.04 3.65 3.38 1xkdA1 LYS 93 H -0.02 0.20 0.19 -0.55 8.42 8.24 1xkdA1 LYS 93 HA -0.02 0.13 0.48 -0.75 4.32 4.15 1xkdA1 LYS 93 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.88 1xkdA1 LYS 93 HB3 -0.01 0.05 0.06 -0.04 1.79 1.85 1xkdA1 LYS 93 HG2 -0.01 -0.01 0.13 -0.04 1.46 1.53 1xkdA1 LYS 93 HG3 -0.00 0.03 0.06 -0.04 1.46 1.51 1xkdA1 LYS 93 HD2 -0.01 0.03 0.03 -0.04 1.69 1.71 1xkdA1 LYS 93 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.67 1xkdA1 LYS 93 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 1xkdA1 LYS 93 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 1xkdA1 ALA 94 H -0.03 0.14 -0.30 -0.55 8.40 7.66 1xkdA1 ALA 94 HA -0.02 0.06 0.23 -0.75 4.34 3.86 1xkdA1 ALA 94 HB3 -0.03 0.02 -0.44 -0.04 1.41 0.92 1xkdA1 THR 95 H -0.08 0.27 -0.48 -0.55 8.28 7.44 1xkdA1 THR 95 HA -0.21 0.08 0.43 -0.75 4.39 3.94 1xkdA1 THR 95 HB -0.09 0.12 0.06 -0.04 4.32 4.36 1xkdA1 THR 95 HG23 -0.14 -0.02 -0.19 -0.04 1.22 0.83 1xkdA1 LEU 96 H -0.06 0.27 -0.17 -0.55 8.37 7.85 1xkdA1 LEU 96 HA -0.05 0.05 0.41 -0.75 4.35 4.01 1xkdA1 LEU 96 HB2 -0.02 0.15 0.15 -0.04 1.64 1.87 1xkdA1 LEU 96 HB3 -0.02 0.03 -0.05 -0.04 1.64 1.56 1xkdA1 LEU 96 HG -0.04 0.04 -0.02 -0.04 1.64 1.58 1xkdA1 LEU 96 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 1xkdA1 LEU 96 HD23 -0.03 -0.00 -0.09 -0.04 0.89 0.73 1xkdA1 GLU 97 H -0.03 0.54 -0.11 -0.55 8.60 8.46 1xkdA1 GLU 97 HA 0.01 0.05 0.35 -0.75 4.29 3.96 1xkdA1 GLU 97 HB2 0.00 -0.01 0.05 -0.04 2.09 2.09 1xkdA1 GLU 97 HB3 0.04 0.03 -0.03 -0.04 1.99 1.98 1xkdA1 GLU 97 HG2 0.02 0.02 -0.02 -0.04 2.34 2.32 1xkdA1 GLU 97 HG3 0.00 0.07 -0.03 -0.04 2.34 2.34 1xkdA1 GLY 98 H -0.10 0.44 -0.41 -0.55 8.43 7.81 1xkdA1 GLY 98 HA2 -0.02 0.03 0.37 -0.51 4.01 3.87 1xkdA1 GLY 98 HA3 -0.42 0.06 0.25 -0.51 4.01 3.40 1xkdA1 ILE 99 H -0.11 0.50 -0.19 -0.55 8.25 7.90 1xkdA1 ILE 99 HA -0.02 0.03 0.36 -0.75 4.18 3.79 1xkdA1 ILE 99 HB -0.04 0.08 0.05 -0.04 1.89 1.94 1xkdA1 ILE 99 HG12 -0.07 -0.04 -0.13 -0.04 1.49 1.21 1xkdA1 ILE 99 HG13 -0.13 0.18 -0.00 -0.04 1.21 1.22 1xkdA1 ILE 99 HG23 -0.02 -0.01 -0.29 -0.04 0.93 0.57 1xkdA1 ILE 99 HD13 -0.06 -0.04 -0.17 -0.04 0.88 0.56 1xkdA1 ARG 100 H 0.01 0.50 -0.19 -0.55 8.46 8.23 1xkdA1 ARG 100 HA 0.04 0.01 0.31 -0.75 4.34 3.94 1xkdA1 ARG 100 HB2 0.02 0.06 0.07 -0.04 1.90 2.01 1xkdA1 ARG 100 HB3 0.05 0.07 0.05 -0.04 1.80 1.93 1xkdA1 ARG 100 HG2 0.06 0.02 -0.04 -0.04 1.67 1.67 1xkdA1 ARG 100 HG3 0.04 -0.01 0.02 -0.04 1.67 1.68 1xkdA1 ARG 100 HD2 0.04 -0.04 -0.03 -0.04 3.22 3.15 1xkdA1 ARG 100 HD3 0.05 -0.04 -0.02 -0.04 3.22 3.16 1xkdA1 LEU 101 H 0.10 0.40 -0.31 -0.55 8.37 8.02 1xkdA1 LEU 101 HA 0.11 0.03 0.56 -0.75 4.35 4.29 1xkdA1 LEU 101 HB2 0.17 0.01 0.10 -0.04 1.64 1.88 1xkdA1 LEU 101 HB3 0.35 0.09 0.13 -0.04 1.64 2.17 1xkdA1 LEU 101 HG 0.13 0.01 -0.07 -0.04 1.64 1.67 1xkdA1 LEU 101 HD13 0.08 -0.02 0.02 -0.04 0.93 0.97 1xkdA1 LEU 101 HD23 0.26 -0.02 -0.05 -0.04 0.89 1.04 1xkdA1 ALA 102 H 0.20 0.48 -0.04 -0.55 8.40 8.49 1xkdA1 ALA 102 HA 0.17 0.01 0.50 -0.75 4.34 4.27 1xkdA1 ALA 102 HB3 0.28 -0.01 0.11 -0.04 1.41 1.75 1xkdA1 ARG 103 H 0.08 0.65 -0.13 -0.55 8.46 8.51 1xkdA1 ARG 103 HA 0.05 -0.05 0.31 -0.75 4.34 3.90 1xkdA1 ARG 103 HB2 0.08 0.12 0.26 -0.04 1.90 2.32 1xkdA1 ARG 103 HB3 0.08 0.14 0.20 -0.04 1.80 2.17 1xkdA1 ARG 103 HG2 0.09 0.05 -0.49 -0.04 1.67 1.28 1xkdA1 ARG 103 HG3 0.09 0.13 -0.23 -0.04 1.67 1.62 1xkdA1 ARG 103 HD2 0.15 -0.17 -0.02 -0.04 3.22 3.14 1xkdA1 ARG 103 HD3 0.05 0.41 0.08 -0.04 3.22 3.72 1xkdA1 VAL 104 H 0.08 0.27 -0.65 -0.55 8.24 7.39 1xkdA1 VAL 104 HA 0.04 0.26 0.98 -0.75 4.13 4.66 1xkdA1 VAL 104 HB 0.05 -0.09 -0.01 -0.04 2.12 2.04 1xkdA1 VAL 104 HG13 0.23 0.01 -0.16 -0.04 0.97 1.01 1xkdA1 VAL 104 HG23 -0.01 0.03 0.12 -0.04 0.95 1.05 1xkdA1 ALA 105 H 0.02 0.50 0.33 -0.55 8.40 8.71 1xkdA1 ALA 105 HA 0.14 0.29 0.78 -0.75 4.34 4.79 1xkdA1 ALA 105 HB3 0.02 -0.02 -0.14 -0.04 1.41 1.23 1xkdA1 LEU 106 H 0.25 0.66 0.29 -0.55 8.37 9.02 1xkdA1 LEU 106 HA 0.09 0.22 0.92 -0.75 4.35 4.82 1xkdA1 LEU 106 HB2 0.26 0.00 0.04 -0.04 1.64 1.90 1xkdA1 LEU 106 HB3 0.27 -0.01 0.17 -0.04 1.64 2.03 1xkdA1 LEU 106 HG 0.05 0.01 -0.21 -0.04 1.64 1.45 1xkdA1 LEU 106 HD13 0.06 0.04 -0.07 -0.04 0.93 0.92 1xkdA1 LEU 106 HD23 -0.08 -0.02 -0.07 -0.04 0.89 0.68 1xkdA1 LYS 107 H 0.02 0.77 0.30 -0.55 8.42 8.96 1xkdA1 LYS 107 HA 0.04 0.08 0.88 -0.75 4.32 4.57 1xkdA1 LYS 107 HB2 -0.01 -0.08 0.09 -0.04 1.87 1.83 1xkdA1 LYS 107 HB3 -0.01 -0.04 -0.17 -0.04 1.79 1.53 1xkdA1 LYS 107 HG2 -0.02 0.08 -0.14 -0.04 1.46 1.34 1xkdA1 LYS 107 HG3 -0.02 0.15 -0.29 -0.04 1.46 1.25 1xkdA1 LYS 107 HD2 -0.03 -0.05 -0.15 -0.04 1.69 1.42 1xkdA1 LYS 107 HD3 -0.03 -0.01 -0.17 -0.04 1.68 1.43 1xkdA1 LYS 107 HE2 -0.02 -0.00 -0.13 -0.04 2.99 2.79 1xkdA1 LYS 107 HE3 -0.03 -0.12 -0.13 -0.04 2.99 2.66 1xkdA1 GLY 108 H 0.02 0.48 0.09 -0.55 8.43 8.47 1xkdA1 GLY 108 HA2 -0.01 0.10 0.78 -0.51 4.01 4.37 1xkdA1 GLY 108 HA3 0.02 0.11 0.35 -0.51 4.01 3.98 1xkdA1 PRO 109 HA -0.03 0.15 0.42 -0.51 4.44 4.47 1xkdA1 PRO 109 HB2 0.03 -0.19 -0.22 -0.04 2.28 1.85 1xkdA1 PRO 109 HB3 -0.03 0.39 0.01 -0.04 2.02 2.35 1xkdA1 PRO 109 HG2 0.06 -0.04 0.03 -0.04 2.03 2.05 1xkdA1 PRO 109 HG3 0.15 0.18 -0.14 -0.04 2.03 2.18 1xkdA1 PRO 109 HD2 0.04 0.02 0.27 -0.04 3.68 3.97 1xkdA1 PRO 109 HD3 -0.04 0.21 0.13 -0.04 3.65 3.92 1xkdA1 LEU 110 H -0.00 0.26 0.18 -0.55 8.37 8.26 1xkdA1 LEU 110 HA 0.02 0.05 0.93 -0.75 4.35 4.59 1xkdA1 LEU 110 HB2 -0.01 -0.04 0.03 -0.04 1.64 1.59 1xkdA1 LEU 110 HB3 0.00 0.02 0.00 -0.04 1.64 1.62 1xkdA1 LEU 110 HG -0.01 0.21 -0.29 -0.04 1.64 1.51 1xkdA1 LEU 110 HD13 -0.02 -0.00 -0.16 -0.04 0.93 0.70 1xkdA1 LEU 110 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 1xkdA1 GLU 111 H 0.02 0.07 0.13 -0.55 8.60 8.28 1xkdA1 GLU 111 HA 0.01 0.07 0.64 -0.75 4.29 4.25 1xkdA1 GLU 111 HB2 0.02 -0.09 0.14 -0.04 2.09 2.11 1xkdA1 GLU 111 HB3 0.01 0.04 -0.06 -0.04 1.99 1.94 1xkdA1 GLU 111 HG2 -0.00 0.11 0.04 -0.04 2.34 2.45 1xkdA1 GLU 111 HG3 -0.00 -0.06 0.04 -0.04 2.34 2.28 1xkdA1 THR 112 H -0.00 0.13 0.19 -0.55 8.28 8.05 1xkdA1 THR 112 HA -0.01 0.02 0.75 -0.75 4.39 4.40 1xkdA1 THR 112 HB -0.01 -0.02 0.18 -0.04 4.32 4.44 1xkdA1 THR 112 HG23 -0.01 0.06 0.05 -0.04 1.22 1.27 1xkdA1 PRO 113 HA -0.00 -0.03 0.42 -0.51 4.44 4.31 1xkdA1 PRO 113 HB2 -0.01 0.14 -0.07 -0.04 2.28 2.31 1xkdA1 PRO 113 HB3 -0.00 0.00 0.05 -0.04 2.02 2.03 1xkdA1 PRO 113 HG2 -0.01 0.04 0.02 -0.04 2.03 2.04 1xkdA1 PRO 113 HG3 -0.00 0.01 0.07 -0.04 2.03 2.07 1xkdA1 PRO 113 HD2 -0.01 0.01 0.32 -0.04 3.68 3.95 1xkdA1 PRO 113 HD3 -0.01 0.23 0.42 -0.04 3.65 4.25 1xkdA1 VAL 114 H -0.00 0.03 0.09 -0.55 8.24 7.81 1xkdA1 VAL 114 HA -0.01 0.23 0.56 -0.75 4.13 4.16 1xkdA1 VAL 114 HB -0.01 0.00 0.11 -0.04 2.12 2.18 1xkdA1 VAL 114 HG13 -0.01 0.01 0.05 -0.04 0.97 0.98 1xkdA1 VAL 114 HG23 -0.01 0.00 0.02 -0.04 0.95 0.93 1xkdA1 ARG 119 HA -0.01 0.00 0.22 -0.75 4.34 3.80 1xkdA1 ARG 119 HB2 -0.01 0.01 -0.12 -0.04 1.90 1.74 1xkdA1 ARG 119 HB3 -0.01 0.01 0.04 -0.04 1.80 1.80 1xkdA1 ARG 119 HG2 -0.01 0.06 -0.41 -0.04 1.67 1.27 1xkdA1 ARG 119 HG3 -0.01 -0.13 -0.14 -0.04 1.67 1.35 1xkdA1 ARG 119 HD2 -0.01 -0.00 -0.11 -0.04 3.22 3.06 1xkdA1 ARG 119 HD3 -0.01 0.04 -0.08 -0.04 3.22 3.13 1xkdA1 SER 120 H -0.01 0.20 0.14 -0.55 8.46 8.23 1xkdA1 SER 120 HA -0.01 -0.08 0.49 -0.75 4.49 4.14 1xkdA1 SER 120 HB2 -0.02 0.08 0.01 -0.04 3.95 3.98 1xkdA1 SER 120 HB3 -0.02 0.17 -0.03 -0.04 3.93 4.01 1xkdA1 LEU 121 H -0.01 0.17 0.13 -0.55 8.37 8.12 1xkdA1 LEU 121 HA -0.02 0.15 0.46 -0.75 4.35 4.19 1xkdA1 LEU 121 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.64 1xkdA1 LEU 121 HB3 -0.02 0.05 -0.03 -0.04 1.64 1.60 1xkdA1 LEU 121 HG -0.01 0.01 0.08 -0.04 1.64 1.68 1xkdA1 LEU 121 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 1xkdA1 LEU 121 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.73 1xkdA1 ASN 122 H -0.02 0.08 -0.06 -0.55 8.53 7.99 1xkdA1 ASN 122 HA -0.02 0.12 0.38 -0.75 4.76 4.48 1xkdA1 ASN 122 HB2 -0.02 -0.02 0.01 -0.04 2.88 2.82 1xkdA1 ASN 122 HB3 -0.03 0.12 -0.03 -0.04 2.79 2.81 1xkdA1 ASN 122 HD21 -0.02 -0.04 0.06 -0.04 7.03 6.99 1xkdA1 ASN 122 HD22 -0.02 0.02 0.01 -0.04 7.74 7.71 1xkdA1 VAL 123 H -0.01 0.06 -0.30 -0.55 8.24 7.43 1xkdA1 VAL 123 HA -0.01 0.09 0.45 -0.75 4.13 3.90 1xkdA1 VAL 123 HB -0.01 0.12 0.10 -0.04 2.12 2.29 1xkdA1 VAL 123 HG13 -0.00 0.02 -0.13 -0.04 0.97 0.82 1xkdA1 VAL 123 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.88 1xkdA1 ALA 124 H -0.01 0.40 -0.15 -0.55 8.40 8.09 1xkdA1 ALA 124 HA -0.01 0.04 0.47 -0.75 4.34 4.08 1xkdA1 ALA 124 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 1xkdA1 ILE 125 H -0.02 0.39 -0.34 -0.55 8.25 7.73 1xkdA1 ILE 125 HA -0.02 0.03 0.43 -0.75 4.18 3.86 1xkdA1 ILE 125 HB -0.03 0.11 0.10 -0.04 1.89 2.03 1xkdA1 ILE 125 HG12 -0.04 -0.03 -0.09 -0.04 1.49 1.29 1xkdA1 ILE 125 HG13 -0.03 0.03 -0.03 -0.04 1.21 1.14 1xkdA1 ILE 125 HG23 -0.04 -0.00 -0.20 -0.04 0.93 0.65 1xkdA1 ILE 125 HD13 -0.03 -0.04 -0.17 -0.04 0.88 0.60 1xkdA1 ARG 126 H -0.02 0.47 -0.06 -0.55 8.46 8.30 1xkdA1 ARG 126 HA -0.03 0.05 0.27 -0.75 4.34 3.88 1xkdA1 ARG 126 HB2 0.00 0.04 -0.02 -0.04 1.90 1.88 1xkdA1 ARG 126 HB3 -0.02 0.11 0.06 -0.04 1.80 1.91 1xkdA1 ARG 126 HG2 -0.02 0.22 0.11 -0.04 1.67 1.94 1xkdA1 ARG 126 HG3 -0.02 -0.02 -0.02 -0.04 1.67 1.57 1xkdA1 ARG 126 HD2 -0.05 0.00 -0.04 -0.04 3.22 3.09 1xkdA1 ARG 126 HD3 -0.05 -0.05 -0.07 -0.04 3.22 3.02 1xkdA1 GLN 127 H 0.00 0.49 -0.30 -0.55 8.47 8.11 1xkdA1 GLN 127 HA 0.03 0.03 0.45 -0.75 4.36 4.12 1xkdA1 GLN 127 HB2 0.01 0.08 0.12 -0.04 2.15 2.31 1xkdA1 GLN 127 HB3 0.02 -0.05 0.01 -0.04 2.02 1.96 1xkdA1 GLN 127 HG2 0.03 -0.05 -0.01 -0.04 2.40 2.33 1xkdA1 GLN 127 HG3 0.01 0.12 0.04 -0.04 2.39 2.52 1xkdA1 GLN 127 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.92 1xkdA1 GLN 127 HE22 0.02 0.01 0.00 -0.04 7.69 7.69 1xkdA1 ALA 128 H 0.00 0.50 -0.13 -0.55 8.40 8.22 1xkdA1 ALA 128 HA 0.01 0.02 0.37 -0.75 4.34 3.98 1xkdA1 ALA 128 HB3 -0.00 0.00 0.09 -0.04 1.41 1.46 1xkdA1 LEU 129 H 0.00 0.26 -0.54 -0.55 8.37 7.55 1xkdA1 LEU 129 HA 0.02 0.14 0.55 -0.75 4.35 4.30 1xkdA1 LEU 129 HB2 -0.02 0.10 -0.08 -0.04 1.64 1.60 1xkdA1 LEU 129 HB3 -0.02 -0.03 -0.08 -0.04 1.64 1.47 1xkdA1 LEU 129 HG -0.01 -0.09 -0.20 -0.04 1.64 1.30 1xkdA1 LEU 129 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.72 1xkdA1 LEU 129 HD23 0.00 0.05 -0.12 -0.04 0.89 0.78 1xkdA1 ASP 130 H 0.04 0.22 -0.48 -0.55 8.40 7.63 1xkdA1 ASP 130 HA 0.09 0.02 0.29 -0.75 4.63 4.28 1xkdA1 ASP 130 HB2 0.09 0.05 -0.11 -0.04 2.71 2.69 1xkdA1 ASP 130 HB3 0.12 0.07 0.13 -0.04 2.70 2.98 1xkdA1 LEU 131 H 0.01 0.61 -0.06 -0.55 8.37 8.38 1xkdA1 LEU 131 HA -0.16 0.14 0.36 -0.75 4.35 3.94 1xkdA1 LEU 131 HB2 -0.07 -0.09 0.03 -0.04 1.64 1.48 1xkdA1 LEU 131 HB3 -0.14 -0.04 -0.44 -0.04 1.64 0.97 1xkdA1 LEU 131 HG -0.04 -0.03 -0.32 -0.04 1.64 1.21 1xkdA1 LEU 131 HD13 -0.07 0.00 -0.20 -0.04 0.93 0.62 1xkdA1 LEU 131 HD23 -0.11 0.06 -0.39 -0.04 0.89 0.41 1xkdA1 TYR 132 H -0.42 0.30 0.13 -0.55 8.29 7.74 1xkdA1 TYR 132 HA 0.00 0.07 0.08 -0.75 4.56 3.97 1xkdA1 TYR 132 HB2 0.01 -0.19 0.04 -0.04 3.06 2.88 1xkdA1 TYR 132 HB3 0.02 0.01 -0.04 -0.04 2.98 2.93 1xkdA1 TYR 132 HD2 0.00 0.02 -0.08 -0.04 7.15 7.05 1xkdA1 TYR 132 HE2 0.01 -0.02 -0.14 -0.04 6.85 6.66 1xkdA1 ALA 133 H -0.50 0.66 0.07 -0.55 8.40 8.09 1xkdA1 ALA 133 HA -0.01 0.09 0.91 -0.75 4.34 4.58 1xkdA1 ALA 133 HB3 -0.12 0.01 0.01 -0.04 1.41 1.26 1xkdA1 ASN 134 H -0.08 0.66 0.31 -0.55 8.53 8.87 1xkdA1 ASN 134 HA -0.17 0.21 0.99 -0.75 4.76 5.04 1xkdA1 ASN 134 HB2 -0.07 -0.01 0.03 -0.04 2.88 2.79 1xkdA1 ASN 134 HB3 -0.08 -0.05 0.13 -0.04 2.79 2.74 1xkdA1 ASN 134 HD21 -0.07 -0.01 -0.11 -0.04 7.03 6.80 1xkdA1 ASN 134 HD22 -0.07 0.01 -0.06 -0.04 7.74 7.57 1xkdA1 ILE 135 H -0.27 0.83 0.41 -0.55 8.25 8.67 1xkdA1 ILE 135 HA -0.60 0.36 1.04 -0.75 4.18 4.22 1xkdA1 ILE 135 HB -0.41 0.04 0.12 -0.04 1.89 1.60 1xkdA1 ILE 135 HG12 -2.00 -0.02 -0.18 -0.04 1.49 -0.74 1xkdA1 ILE 135 HG13 -0.64 -0.11 -0.51 -0.04 1.21 -0.10 1xkdA1 ILE 135 HG23 -0.90 -0.01 -0.23 -0.04 0.93 -0.24 1xkdA1 ILE 135 HD13 -0.39 0.01 -0.15 -0.04 0.88 0.31 1xkdA1 ARG 136 H -0.28 0.48 0.26 -0.55 8.46 8.37 1xkdA1 ARG 136 HA -0.10 0.32 1.02 -0.75 4.34 4.82 1xkdA1 ARG 136 HB2 -0.08 -0.12 0.15 -0.04 1.90 1.81 1xkdA1 ARG 136 HB3 -0.04 0.09 0.03 -0.04 1.80 1.84 1xkdA1 ARG 136 HG2 -0.09 0.19 -0.21 -0.04 1.67 1.51 1xkdA1 ARG 136 HG3 -0.10 -0.06 -0.32 -0.04 1.67 1.15 1xkdA1 ARG 136 HD2 -0.03 -0.08 -0.09 -0.04 3.22 2.98 1xkdA1 ARG 136 HD3 -0.03 0.08 -0.07 -0.04 3.22 3.15 1xkdA1 PRO 137 HA 0.03 0.22 0.84 -0.51 4.44 5.03 1xkdA1 PRO 137 HB2 0.15 0.03 -0.04 -0.04 2.28 2.38 1xkdA1 PRO 137 HB3 0.17 0.02 0.04 -0.04 2.02 2.21 1xkdA1 PRO 137 HG2 0.10 -0.04 0.05 -0.04 2.03 2.09 1xkdA1 PRO 137 HG3 0.13 0.03 -0.04 -0.04 2.03 2.11 1xkdA1 PRO 137 HD2 -0.01 0.35 0.15 -0.04 3.68 4.13 1xkdA1 PRO 137 HD3 -0.06 0.09 -0.11 -0.04 3.65 3.53 1xkdA1 VAL 138 H 0.07 0.85 0.29 -0.55 8.24 8.89 1xkdA1 VAL 138 HA 0.09 0.11 0.78 -0.75 4.13 4.36 1xkdA1 VAL 138 HB 0.05 -0.04 0.01 -0.04 2.12 2.10 1xkdA1 VAL 138 HG13 0.07 -0.02 -0.34 -0.04 0.97 0.64 1xkdA1 VAL 138 HG23 0.02 0.02 -0.24 -0.04 0.95 0.71 1xkdA1 ARG 139 H 0.12 0.22 0.10 -0.55 8.46 8.34 1xkdA1 ARG 139 HA 0.03 0.39 0.88 -0.75 4.34 4.88 1xkdA1 ARG 139 HB2 -0.44 -0.02 -0.16 -0.04 1.90 1.24 1xkdA1 ARG 139 HB3 -0.11 0.09 0.08 -0.04 1.80 1.82 1xkdA1 ARG 139 HG2 0.10 -0.10 -0.72 -0.04 1.67 0.90 1xkdA1 ARG 139 HG3 0.17 -0.03 -0.20 -0.04 1.67 1.57 1xkdA1 ARG 139 HD2 0.06 0.06 -0.08 -0.04 3.22 3.21 1xkdA1 ARG 139 HD3 0.12 0.04 -0.14 -0.04 3.22 3.20 1xkdA1 TYR 140 H -0.04 0.31 0.19 -0.55 8.29 8.20 1xkdA1 TYR 140 HA -0.05 0.12 0.88 -0.75 4.56 4.76 1xkdA1 TYR 140 HB2 0.01 0.19 -0.04 -0.04 3.06 3.18 1xkdA1 TYR 140 HB3 -0.04 0.05 0.11 -0.04 2.98 3.06 1xkdA1 TYR 140 HD2 0.02 0.12 -0.03 -0.04 7.15 7.22 1xkdA1 TYR 140 HE2 0.03 0.18 -0.11 -0.04 6.85 6.91 1xkdA1 TYR 141 H -0.25 0.16 0.12 -0.55 8.29 7.77 1xkdA1 TYR 141 HA -0.15 0.27 0.80 -0.75 4.56 4.72 1xkdA1 TYR 141 HB2 -0.09 -0.04 0.02 -0.04 3.06 2.90 1xkdA1 TYR 141 HB3 -0.07 0.01 0.04 -0.04 2.98 2.93 1xkdA1 TYR 141 HD2 0.00 0.04 -0.07 -0.04 7.15 7.09 1xkdA1 TYR 141 HE2 0.06 0.01 -0.09 -0.04 6.85 6.78 1xkdA1 GLY 142 H -1.73 0.11 -0.17 -0.55 8.43 6.10 1xkdA1 GLY 142 HA2 -0.39 0.03 0.25 -0.51 4.01 3.39 1xkdA1 GLY 142 HA3 -0.18 0.18 0.63 -0.51 4.01 4.13 1xkdA1 GLN 143 H -0.26 -0.11 -0.28 -0.55 8.47 7.27 1xkdA1 GLN 143 HA 0.02 0.03 0.31 -0.75 4.36 3.97 1xkdA1 GLN 143 HB2 0.17 0.08 -0.19 -0.04 2.15 2.17 1xkdA1 GLN 143 HB3 0.08 0.10 0.05 -0.04 2.02 2.20 1xkdA1 GLN 143 HG2 0.08 0.12 -0.02 -0.04 2.40 2.54 1xkdA1 GLN 143 HG3 0.04 -0.08 -0.01 -0.04 2.39 2.30 1xkdA1 GLN 143 HE21 0.22 -0.01 0.08 -0.04 6.97 7.22 1xkdA1 GLN 143 HE22 0.17 -0.04 -0.31 -0.04 7.69 7.46 1xkdA1 PRO 144 HA 0.08 0.04 0.57 -0.51 4.44 4.63 1xkdA1 PRO 144 HB2 -0.03 -0.06 0.12 -0.04 2.28 2.27 1xkdA1 PRO 144 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 1xkdA1 PRO 144 HG2 0.11 0.05 0.07 -0.04 2.03 2.21 1xkdA1 PRO 144 HG3 0.06 0.09 0.09 -0.04 2.03 2.24 1xkdA1 PRO 144 HD2 0.07 0.01 0.23 -0.04 3.68 3.95 1xkdA1 PRO 144 HD3 0.06 0.15 0.18 -0.04 3.65 3.99 1xkdA1 ALA 145 H 0.06 0.23 0.20 -0.55 8.40 8.34 1xkdA1 ALA 145 HA 0.04 0.11 0.71 -0.75 4.34 4.44 1xkdA1 ALA 145 HB3 0.11 0.09 -0.13 -0.04 1.41 1.44 1xkdA1 PRO 146 HA -0.01 0.10 0.54 -0.51 4.44 4.56 1xkdA1 PRO 146 HB2 -0.02 -0.03 0.05 -0.04 2.28 2.24 1xkdA1 PRO 146 HB3 -0.03 -0.02 0.09 -0.04 2.02 2.03 1xkdA1 PRO 146 HG2 -0.01 0.04 0.04 -0.04 2.03 2.05 1xkdA1 PRO 146 HG3 -0.02 -0.02 0.07 -0.04 2.03 2.02 1xkdA1 PRO 146 HD2 0.03 0.28 0.15 -0.04 3.68 4.10 1xkdA1 PRO 146 HD3 -0.01 0.09 0.18 -0.04 3.65 3.87 1xkdA1 HIS 147 H 0.07 0.30 -0.17 -0.55 8.41 8.06 1xkdA1 HIS 147 HA -0.08 0.06 0.62 -0.75 4.63 4.48 1xkdA1 HIS 147 HB2 -0.03 0.09 0.18 -0.04 3.26 3.46 1xkdA1 HIS 147 HB3 -0.07 -0.04 0.09 -0.04 3.20 3.14 1xkdA1 HIS 147 HD2 -0.07 -0.03 0.13 -0.04 6.97 6.95 1xkdA1 HIS 147 HE1 0.12 0.19 0.00 -0.04 7.75 8.01 1xkdA1 LYS 148 H -0.15 0.20 0.19 -0.55 8.42 8.10 1xkdA1 LYS 148 HA -0.17 0.12 0.42 -0.75 4.32 3.94 1xkdA1 LYS 148 HB2 -0.61 -0.02 0.14 -0.04 1.87 1.34 1xkdA1 LYS 148 HB3 -0.43 0.02 0.01 -0.04 1.79 1.36 1xkdA1 LYS 148 HG2 -0.13 0.03 0.07 -0.04 1.46 1.39 1xkdA1 LYS 148 HG3 -0.14 0.03 0.09 -0.04 1.46 1.40 1xkdA1 LYS 148 HD2 -0.22 -0.00 0.04 -0.04 1.69 1.47 1xkdA1 LYS 148 HD3 -0.14 -0.00 0.03 -0.04 1.68 1.53 1xkdA1 LYS 148 HE2 -0.06 0.01 0.03 -0.04 2.99 2.92 1xkdA1 LYS 148 HE3 -0.07 0.01 0.04 -0.04 2.99 2.93 1xkdA1 TYR 149 H -0.81 0.07 -0.34 -0.55 8.29 6.65 1xkdA1 TYR 149 HA -0.15 0.20 0.67 -0.75 4.56 4.53 1xkdA1 TYR 149 HB2 -0.70 0.08 -0.04 -0.04 3.06 2.36 1xkdA1 TYR 149 HB3 0.05 -0.02 0.10 -0.04 2.98 3.06 1xkdA1 TYR 149 HD2 0.01 0.12 -0.09 -0.04 7.15 7.15 1xkdA1 TYR 149 HE2 0.10 0.03 0.00 -0.04 6.85 6.94 1xkdA1 ALA 150 H -0.24 0.56 -0.43 -0.55 8.40 7.74 1xkdA1 ALA 150 HA 0.02 0.04 0.28 -0.75 4.34 3.92 1xkdA1 ALA 150 HB3 -0.46 0.03 0.05 -0.04 1.41 0.99 1xkdA1 ASP 151 H -0.30 0.14 -0.33 -0.55 8.40 7.36 1xkdA1 ASP 151 HA 0.05 0.09 0.38 -0.75 4.63 4.39 1xkdA1 ASP 151 HB2 0.12 0.04 0.09 -0.04 2.71 2.91 1xkdA1 ASP 151 HB3 0.02 -0.01 0.03 -0.04 2.70 2.70 1xkdA1 ARG 152 H 0.04 0.51 -0.58 -0.55 8.46 7.88 1xkdA1 ARG 152 HA 0.11 0.19 0.81 -0.75 4.34 4.70 1xkdA1 ARG 152 HB2 0.28 0.07 -0.02 -0.04 1.90 2.20 1xkdA1 ARG 152 HB3 0.34 -0.08 0.11 -0.04 1.80 2.12 1xkdA1 ARG 152 HG2 0.10 -0.08 -0.10 -0.04 1.67 1.55 1xkdA1 ARG 152 HG3 0.09 -0.06 -0.01 -0.04 1.67 1.65 1xkdA1 ARG 152 HD2 0.04 0.12 -0.07 -0.04 3.22 3.27 1xkdA1 ARG 152 HD3 -0.02 -0.02 -0.13 -0.04 3.22 3.00 1xkdA1 VAL 153 H 0.09 0.47 -0.19 -0.55 8.24 8.05 1xkdA1 VAL 153 HA 0.12 0.12 0.70 -0.75 4.13 4.32 1xkdA1 VAL 153 HB 0.11 0.06 0.11 -0.04 2.12 2.36 1xkdA1 VAL 153 HG13 0.08 0.01 -0.20 -0.04 0.97 0.82 1xkdA1 VAL 153 HG23 0.19 -0.00 -0.06 -0.04 0.95 1.04 1xkdA1 ASP 154 H 0.10 0.36 -0.02 -0.55 8.40 8.30 1xkdA1 ASP 154 HA 0.08 0.15 0.71 -0.75 4.63 4.81 1xkdA1 ASP 154 HB2 0.07 0.04 -0.09 -0.04 2.71 2.69 1xkdA1 ASP 154 HB3 0.09 0.02 0.08 -0.04 2.70 2.85 1xkdA1 MET 155 H 0.09 0.59 0.29 -0.55 8.47 8.89 1xkdA1 MET 155 HA 0.10 0.28 0.96 -0.75 4.52 5.10 1xkdA1 MET 155 HB2 0.06 -0.06 -0.02 -0.04 2.15 2.09 1xkdA1 MET 155 HB3 0.05 -0.06 -0.05 -0.04 2.03 1.93 1xkdA1 MET 155 HG2 0.10 0.16 -0.27 -0.04 2.63 2.59 1xkdA1 MET 155 HG3 0.09 -0.11 -0.35 -0.04 2.56 2.15 1xkdA1 MET 155 HE3 0.08 0.01 0.02 -0.04 2.10 2.17 1xkdA1 VAL 156 H 0.06 0.66 0.31 -0.55 8.24 8.72 1xkdA1 VAL 156 HA -0.02 0.21 0.80 -0.75 4.13 4.36 1xkdA1 VAL 156 HB -0.08 -0.09 -0.04 -0.04 2.12 1.87 1xkdA1 VAL 156 HG13 -0.54 -0.00 -0.24 -0.04 0.97 0.15 1xkdA1 VAL 156 HG23 0.23 0.03 -0.23 -0.04 0.95 0.95 1xkdA1 ILE 157 H -0.11 0.60 0.17 -0.55 8.25 8.37 1xkdA1 ILE 157 HA 0.02 0.20 1.02 -0.75 4.18 4.67 1xkdA1 ILE 157 HB -0.07 0.03 0.20 -0.04 1.89 2.01 1xkdA1 ILE 157 HG12 -0.03 -0.10 -0.15 -0.04 1.49 1.17 1xkdA1 ILE 157 HG13 -0.01 0.02 -0.18 -0.04 1.21 1.01 1xkdA1 ILE 157 HG23 -0.04 -0.01 -0.18 -0.04 0.93 0.66 1xkdA1 ILE 157 HD13 -0.01 0.01 -0.13 -0.04 0.88 0.70 1xkdA1 PHE 158 H 0.19 0.78 0.37 -0.55 8.34 9.14 1xkdA1 PHE 158 HA -0.15 0.23 0.86 -0.75 4.62 4.80 1xkdA1 PHE 158 HB2 -0.09 0.02 0.19 -0.04 3.15 3.23 1xkdA1 PHE 158 HB3 -0.05 -0.07 0.02 -0.04 3.06 2.92 1xkdA1 PHE 158 HD2 -0.20 -0.01 -0.20 -0.04 7.28 6.82 1xkdA1 PHE 158 HE2 -0.76 0.02 -0.23 -0.04 7.38 6.37 1xkdA1 PHE 158 HZ -0.27 0.07 -0.12 -0.04 7.32 6.96 1xkdA1 ARG 159 H -0.12 0.97 0.23 -0.55 8.46 8.99 1xkdA1 ARG 159 HA 0.00 0.13 0.88 -0.75 4.34 4.60 1xkdA1 ARG 159 HB2 -0.05 -0.10 -0.10 -0.04 1.90 1.60 1xkdA1 ARG 159 HB3 -0.08 0.20 0.06 -0.04 1.80 1.95 1xkdA1 ARG 159 HG2 -0.04 0.02 -0.52 -0.04 1.67 1.10 1xkdA1 ARG 159 HG3 -0.08 -0.06 -0.14 -0.04 1.67 1.34 1xkdA1 ARG 159 HD2 -0.03 -0.06 -0.39 -0.04 3.22 2.70 1xkdA1 ARG 159 HD3 -0.03 0.04 -0.15 -0.04 3.22 3.04 1xkdA1 GLU 160 H 0.07 0.57 0.28 -0.55 8.60 8.97 1xkdA1 GLU 160 HA 0.13 0.16 0.59 -0.75 4.29 4.42 1xkdA1 GLU 160 HB2 0.26 0.12 0.17 -0.04 2.09 2.60 1xkdA1 GLU 160 HB3 0.08 -0.30 0.20 -0.04 1.99 1.94 1xkdA1 GLU 160 HG2 0.15 0.21 0.02 -0.04 2.34 2.68 1xkdA1 GLU 160 HG3 0.22 -0.10 -0.07 -0.04 2.34 2.36 1xkdA1 ASN 161 H 0.09 0.70 0.40 -0.55 8.53 9.17 1xkdA1 ASN 161 HA 0.02 0.13 0.82 -0.75 4.76 4.98 1xkdA1 ASN 161 HB2 -0.01 0.00 -0.03 -0.04 2.88 2.81 1xkdA1 ASN 161 HB3 0.02 0.12 0.02 -0.04 2.79 2.90 1xkdA1 ASN 161 HD21 -0.01 -0.05 -0.04 -0.04 7.03 6.89 1xkdA1 ASN 161 HD22 -0.03 0.12 -0.07 -0.04 7.74 7.72 1xkdA1 THR 162 H 0.07 -0.15 -0.06 -0.55 8.28 7.59 1xkdA1 THR 162 HA 0.07 0.37 1.07 -0.75 4.39 5.14 1xkdA1 THR 162 HB 0.08 0.04 0.03 -0.04 4.32 4.44 1xkdA1 THR 162 HG23 0.12 0.03 -0.16 -0.04 1.22 1.17 1xkdA1 GLU 163 H 0.05 -0.12 0.02 -0.55 8.60 8.01 1xkdA1 GLU 163 HA 0.05 0.34 0.84 -0.75 4.29 4.76 1xkdA1 GLU 163 HB2 0.08 -0.11 0.18 -0.04 2.09 2.20 1xkdA1 GLU 163 HB3 0.07 0.12 0.27 -0.04 1.99 2.41 1xkdA1 GLU 163 HG2 0.07 0.16 -0.12 -0.04 2.34 2.41 1xkdA1 GLU 163 HG3 0.08 -0.06 -0.07 -0.04 2.34 2.25 1xkdA1 ASP 164 H 0.04 0.58 0.34 -0.55 8.40 8.83 1xkdA1 ASP 164 HA -0.01 0.05 0.36 -0.75 4.63 4.28 1xkdA1 ASP 164 HB2 -0.10 -0.11 -0.13 -0.04 2.71 2.33 1xkdA1 ASP 164 HB3 -0.19 0.19 0.27 -0.04 2.70 2.94 1xkdA1 VAL 165 H -0.04 0.05 0.18 -0.55 8.24 7.89 1xkdA1 VAL 165 HA 0.04 0.24 0.46 -0.75 4.13 4.12 1xkdA1 VAL 165 HB 0.09 0.08 0.10 -0.04 2.12 2.35 1xkdA1 VAL 165 HG13 0.02 -0.00 -0.01 -0.04 0.97 0.93 1xkdA1 VAL 165 HG23 0.14 -0.01 -0.00 -0.04 0.95 1.04 1xkdA1 TYR 166 H 0.15 0.05 -0.52 -0.55 8.29 7.42 1xkdA1 TYR 166 HA -0.03 0.10 0.52 -0.75 4.56 4.40 1xkdA1 TYR 166 HB2 -0.02 0.13 -0.05 -0.04 3.06 3.08 1xkdA1 TYR 166 HB3 -0.02 0.08 0.03 -0.04 2.98 3.04 1xkdA1 TYR 166 HD2 -0.03 -0.04 -0.25 -0.04 7.15 6.79 1xkdA1 TYR 166 HE2 -0.02 0.02 -0.08 -0.04 6.85 6.73 1xkdA1 ALA 167 H 0.07 0.46 -0.36 -0.55 8.40 8.02 1xkdA1 ALA 167 HA 0.04 0.21 0.51 -0.75 4.34 4.34 1xkdA1 ALA 167 HB3 0.03 -0.04 0.10 -0.04 1.41 1.45 1xkdA1 GLY 168 H -0.01 0.14 -0.48 -0.55 8.43 7.54 1xkdA1 GLY 168 HA2 -0.09 0.01 0.19 -0.51 4.01 3.61 1xkdA1 GLY 168 HA3 -0.07 0.13 0.42 -0.51 4.01 3.97 1xkdA1 ILE 169 H -0.11 0.10 -0.09 -0.55 8.25 7.60 1xkdA1 ILE 169 HA -0.42 0.18 0.73 -0.75 4.18 3.91 1xkdA1 ILE 169 HB -0.09 -0.00 0.17 -0.04 1.89 1.92 1xkdA1 ILE 169 HG12 -0.05 0.06 -0.11 -0.04 1.49 1.35 1xkdA1 ILE 169 HG13 -0.06 0.02 -0.32 -0.04 1.21 0.80 1xkdA1 ILE 169 HG23 -0.18 -0.01 -0.13 -0.04 0.93 0.57 1xkdA1 ILE 169 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.80 1xkdA1 GLU 170 H -1.09 0.40 0.24 -0.55 8.60 7.61 1xkdA1 GLU 170 HA -0.47 0.19 0.77 -0.75 4.29 4.03 1xkdA1 GLU 170 HB2 -0.14 -0.01 -0.09 -0.04 2.09 1.81 1xkdA1 GLU 170 HB3 -0.15 -0.03 0.03 -0.04 1.99 1.79 1xkdA1 GLU 170 HG2 -0.21 -0.08 -0.63 -0.04 2.34 1.38 1xkdA1 GLU 170 HG3 -0.29 0.07 -0.19 -0.04 2.34 1.89 1xkdA1 TRP 171 H 0.18 0.63 0.34 -0.55 7.97 8.57 1xkdA1 TRP 171 HA 0.01 0.21 0.89 -0.75 4.62 4.98 1xkdA1 TRP 171 HB2 0.02 -0.01 0.05 -0.04 3.23 3.25 1xkdA1 TRP 171 HB3 0.01 -0.07 0.10 -0.04 3.23 3.23 1xkdA1 TRP 171 HD1 0.00 -0.03 0.06 -0.04 7.22 7.22 1xkdA1 TRP 171 HE1 0.00 0.02 -0.02 -0.04 10.20 10.16 1xkdA1 TRP 171 HE3 0.03 0.06 -0.12 -0.04 7.59 7.52 1xkdA1 TRP 171 HZ2 0.00 0.03 -0.07 -0.04 7.44 7.36 1xkdA1 TRP 171 HZ3 0.04 0.00 -0.27 -0.04 7.13 6.86 1xkdA1 TRP 171 HH2 0.02 0.00 -0.14 -0.04 7.19 7.04 1xkdA1 PRO 172 HA 0.12 0.08 0.60 -0.51 4.44 4.74 1xkdA1 PRO 172 HB2 -0.00 -0.12 0.00 -0.04 2.28 2.12 1xkdA1 PRO 172 HB3 0.04 0.09 0.13 -0.04 2.02 2.24 1xkdA1 PRO 172 HG2 0.07 0.01 0.12 -0.04 2.03 2.19 1xkdA1 PRO 172 HG3 0.04 0.12 0.09 -0.04 2.03 2.25 1xkdA1 PRO 172 HD2 0.21 0.08 0.29 -0.04 3.68 4.22 1xkdA1 PRO 172 HD3 0.06 0.23 0.13 -0.04 3.65 4.03 1xkdA1 HIS 173 H 0.26 0.13 0.11 -0.55 8.41 8.36 1xkdA1 HIS 173 HA 0.08 0.29 0.19 -0.75 4.63 4.43 1xkdA1 HIS 173 HB2 0.04 0.06 -0.46 -0.04 3.26 2.87 1xkdA1 HIS 173 HB3 0.05 -0.11 -0.48 -0.04 3.20 2.61 1xkdA1 HIS 173 HD2 0.03 0.05 -0.16 -0.04 6.97 6.84 1xkdA1 HIS 173 HE1 0.02 0.00 -0.01 -0.04 7.75 7.72 1xkdA1 ASP 174 H -0.40 -0.05 -0.34 -0.55 8.40 7.06 1xkdA1 ASP 174 HA -0.12 0.29 0.77 -0.75 4.63 4.82 1xkdA1 ASP 174 HB2 -0.14 0.02 0.10 -0.04 2.71 2.65 1xkdA1 ASP 174 HB3 -0.38 0.02 -0.02 -0.04 2.70 2.28 1xkdA1 SER 175 H -0.03 0.23 -0.27 -0.55 8.46 7.85 1xkdA1 SER 175 HA -0.01 0.14 0.50 -0.75 4.49 4.37 1xkdA1 SER 175 HB2 0.06 -0.08 0.19 -0.04 3.95 4.08 1xkdA1 SER 175 HB3 0.08 0.03 0.16 -0.04 3.93 4.16 1xkdA1 PRO 176 HA -0.03 0.16 0.62 -0.51 4.44 4.68 1xkdA1 PRO 176 HB2 -0.04 0.04 0.04 -0.04 2.28 2.28 1xkdA1 PRO 176 HB3 -0.02 0.09 0.13 -0.04 2.02 2.17 1xkdA1 PRO 176 HG2 -0.02 0.01 0.09 -0.04 2.03 2.08 1xkdA1 PRO 176 HG3 -0.01 0.10 0.10 -0.04 2.03 2.18 1xkdA1 PRO 176 HD2 0.01 0.04 0.28 -0.04 3.68 3.97 1xkdA1 PRO 176 HD3 -0.01 0.23 0.22 -0.04 3.65 4.05 1xkdA1 GLU 177 H -0.05 0.14 -0.04 -0.55 8.60 8.10 1xkdA1 GLU 177 HA -0.23 0.10 0.38 -0.75 4.29 3.79 1xkdA1 GLU 177 HB2 -0.06 -0.07 0.13 -0.04 2.09 2.04 1xkdA1 GLU 177 HB3 -0.85 0.06 -0.06 -0.04 1.99 1.10 1xkdA1 GLU 177 HG2 -0.00 0.07 0.03 -0.04 2.34 2.40 1xkdA1 GLU 177 HG3 -0.13 0.02 0.04 -0.04 2.34 2.23 1xkdA1 ALA 178 H -0.05 0.09 -0.25 -0.55 8.40 7.65 1xkdA1 ALA 178 HA -0.11 0.01 0.34 -0.75 4.34 3.82 1xkdA1 ALA 178 HB3 0.10 0.08 -0.03 -0.04 1.41 1.51 1xkdA1 ALA 179 H -0.04 0.29 -0.39 -0.55 8.40 7.71 1xkdA1 ALA 179 HA -0.01 0.06 0.47 -0.75 4.34 4.11 1xkdA1 ALA 179 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 1xkdA1 ARG 180 H -0.09 0.55 -0.13 -0.55 8.46 8.23 1xkdA1 ARG 180 HA -0.04 0.01 0.51 -0.75 4.34 4.06 1xkdA1 ARG 180 HB2 -0.17 0.16 0.24 -0.04 1.90 2.08 1xkdA1 ARG 180 HB3 -0.15 -0.05 -0.02 -0.04 1.80 1.54 1xkdA1 ARG 180 HG2 -0.06 -0.03 0.06 -0.04 1.67 1.60 1xkdA1 ARG 180 HG3 -0.08 0.07 0.03 -0.04 1.67 1.64 1xkdA1 ARG 180 HD2 -0.13 -0.01 -0.00 -0.04 3.22 3.04 1xkdA1 ARG 180 HD3 -0.07 -0.01 0.00 -0.04 3.22 3.10 1xkdA1 ILE 181 H -0.17 0.54 -0.14 -0.55 8.25 7.93 1xkdA1 ILE 181 HA -0.02 -0.02 0.41 -0.75 4.18 3.81 1xkdA1 ILE 181 HB -0.14 0.15 0.13 -0.04 1.89 1.99 1xkdA1 ILE 181 HG12 -0.39 -0.05 -0.03 -0.04 1.49 0.98 1xkdA1 ILE 181 HG13 -0.49 0.15 0.02 -0.04 1.21 0.86 1xkdA1 ILE 181 HG23 0.04 -0.02 -0.15 -0.04 0.93 0.76 1xkdA1 ILE 181 HD13 -1.26 -0.03 -0.15 -0.04 0.88 -0.60 1xkdA1 ARG 182 H -0.00 0.71 -0.02 -0.55 8.46 8.59 1xkdA1 ARG 182 HA 0.05 -0.02 0.44 -0.75 4.34 4.05 1xkdA1 ARG 182 HB2 0.01 0.11 0.17 -0.04 1.90 2.16 1xkdA1 ARG 182 HB3 0.03 -0.04 -0.01 -0.04 1.80 1.74 1xkdA1 ARG 182 HG2 0.05 -0.11 -0.02 -0.04 1.67 1.55 1xkdA1 ARG 182 HG3 0.04 0.16 -0.01 -0.04 1.67 1.82 1xkdA1 ARG 182 HD2 0.03 -0.06 -0.03 -0.04 3.22 3.12 1xkdA1 ARG 182 HD3 0.04 0.12 -0.21 -0.04 3.22 3.13 1xkdA1 ARG 183 H 0.02 0.51 -0.28 -0.55 8.46 8.16 1xkdA1 ARG 183 HA 0.00 0.01 0.42 -0.75 4.34 4.03 1xkdA1 ARG 183 HB2 0.00 0.05 0.13 -0.04 1.90 2.04 1xkdA1 ARG 183 HB3 0.02 0.12 0.20 -0.04 1.80 2.10 1xkdA1 ARG 183 HG2 0.01 -0.03 -0.21 -0.04 1.67 1.41 1xkdA1 ARG 183 HG3 -0.00 -0.03 0.03 -0.04 1.67 1.62 1xkdA1 ARG 183 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 1xkdA1 ARG 183 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.15 1xkdA1 PHE 184 H 0.14 0.68 0.02 -0.55 8.34 8.63 1xkdA1 PHE 184 HA -0.10 -0.00 0.47 -0.75 4.62 4.24 1xkdA1 PHE 184 HB2 -0.07 0.04 0.13 -0.04 3.15 3.20 1xkdA1 PHE 184 HB3 -0.05 0.07 0.20 -0.04 3.06 3.25 1xkdA1 PHE 184 HD2 -0.01 0.01 -0.02 -0.04 7.28 7.22 1xkdA1 PHE 184 HE2 0.09 -0.01 -0.04 -0.04 7.38 7.38 1xkdA1 PHE 184 HZ 0.08 -0.00 -0.03 -0.04 7.32 7.32 1xkdA1 LEU 185 H 0.12 0.71 -0.08 -0.55 8.37 8.58 1xkdA1 LEU 185 HA -0.04 -0.04 0.42 -0.75 4.35 3.94 1xkdA1 LEU 185 HB2 0.09 0.16 0.09 -0.04 1.64 1.94 1xkdA1 LEU 185 HB3 0.14 -0.09 0.00 -0.04 1.64 1.64 1xkdA1 LEU 185 HG 0.24 0.18 0.06 -0.04 1.64 2.07 1xkdA1 LEU 185 HD13 0.14 -0.02 -0.10 -0.04 0.93 0.91 1xkdA1 LEU 185 HD23 0.35 -0.03 -0.03 -0.04 0.89 1.14 1xkdA1 ALA 186 H -0.03 0.40 -0.30 -0.55 8.40 7.92 1xkdA1 ALA 186 HA -0.02 0.11 0.36 -0.75 4.34 4.04 1xkdA1 ALA 186 HB3 -0.02 0.01 0.13 -0.04 1.41 1.49 1xkdA1 GLU 187 H -0.13 0.63 0.02 -0.55 8.60 8.58 1xkdA1 GLU 187 HA -0.10 0.04 0.44 -0.75 4.29 3.92 1xkdA1 GLU 187 HB2 -0.16 0.07 0.18 -0.04 2.09 2.13 1xkdA1 GLU 187 HB3 -0.13 -0.05 0.01 -0.04 1.99 1.79 1xkdA1 GLU 187 HG2 -0.05 -0.04 0.04 -0.04 2.34 2.24 1xkdA1 GLU 187 HG3 -0.05 0.07 0.09 -0.04 2.34 2.41 1xkdA1 GLU 188 H -0.52 0.50 -0.07 -0.55 8.60 7.97 1xkdA1 GLU 188 HA -0.42 0.11 0.43 -0.75 4.29 3.66 1xkdA1 GLU 188 HB2 -1.99 0.02 0.06 -0.04 2.09 0.14 1xkdA1 GLU 188 HB3 -1.08 -0.05 0.07 -0.04 1.99 0.88 1xkdA1 GLU 188 HG2 -0.67 0.06 0.12 -0.04 2.34 1.80 1xkdA1 GLU 188 HG3 -1.43 -0.07 0.03 -0.04 2.34 0.83 1xkdA1 PHE 189 H -0.32 0.33 -0.05 -0.55 8.34 7.75 1xkdA1 PHE 189 HA -0.06 0.20 0.92 -0.75 4.62 4.92 1xkdA1 PHE 189 HB2 -0.06 0.02 0.09 -0.04 3.15 3.16 1xkdA1 PHE 189 HB3 -0.04 -0.04 0.13 -0.04 3.06 3.07 1xkdA1 PHE 189 HD2 -0.09 0.06 -0.05 -0.04 7.28 7.16 1xkdA1 PHE 189 HE2 -0.05 -0.01 -0.06 -0.04 7.38 7.21 1xkdA1 PHE 189 HZ -0.00 -0.02 -0.05 -0.04 7.32 7.21 1xkdA1 GLY 190 H -0.05 0.26 -0.16 -0.55 8.43 7.92 1xkdA1 GLY 190 HA2 -0.01 0.20 0.37 -0.51 4.01 4.06 1xkdA1 GLY 190 HA3 0.02 -0.01 0.50 -0.51 4.01 4.01 1xkdA1 ILE 191 H 0.07 0.32 -0.28 -0.55 8.25 7.81 1xkdA1 ILE 191 HA 0.05 0.07 0.59 -0.75 4.18 4.13 1xkdA1 ILE 191 HB 0.11 -0.05 -0.08 -0.04 1.89 1.83 1xkdA1 ILE 191 HG12 0.18 0.03 -0.14 -0.04 1.49 1.52 1xkdA1 ILE 191 HG13 0.14 -0.07 -0.03 -0.04 1.21 1.21 1xkdA1 ILE 191 HG23 0.07 -0.02 -0.23 -0.04 0.93 0.71 1xkdA1 ILE 191 HD13 0.05 0.00 -0.06 -0.04 0.88 0.84 1xkdA1 SER 192 H 0.03 0.17 0.13 -0.55 8.46 8.24 1xkdA1 SER 192 HA 0.03 0.19 0.92 -0.75 4.49 4.87 1xkdA1 SER 192 HB2 0.02 -0.02 0.12 -0.04 3.95 4.03 1xkdA1 SER 192 HB3 0.02 -0.03 -0.08 -0.04 3.93 3.80 1xkdA1 ILE 193 H 0.04 0.29 0.09 -0.55 8.25 8.12 1xkdA1 ILE 193 HA 0.04 0.10 0.81 -0.75 4.18 4.37 1xkdA1 ILE 193 HB 0.06 0.01 0.04 -0.04 1.89 1.95 1xkdA1 ILE 193 HG12 0.06 0.06 -0.12 -0.04 1.49 1.45 1xkdA1 ILE 193 HG13 0.06 -0.01 -0.35 -0.04 1.21 0.87 1xkdA1 ILE 193 HG23 0.07 0.05 -0.12 -0.04 0.93 0.88 1xkdA1 ILE 193 HD13 0.09 -0.00 -0.08 -0.04 0.88 0.84 1xkdA1 ARG 194 H 0.03 0.11 0.08 -0.55 8.46 8.13 1xkdA1 ARG 194 HA 0.03 0.04 0.35 -0.75 4.34 4.01 1xkdA1 ARG 194 HB2 0.03 0.01 0.03 -0.04 1.90 1.92 1xkdA1 ARG 194 HB3 0.02 -0.06 0.04 -0.04 1.80 1.76 1xkdA1 ARG 194 HG2 0.02 0.04 0.01 -0.04 1.67 1.70 1xkdA1 ARG 194 HG3 0.02 0.02 0.07 -0.04 1.67 1.74 1xkdA1 ARG 194 HD2 0.01 0.03 0.00 -0.04 3.22 3.23 1xkdA1 ARG 194 HD3 0.01 0.01 -0.00 -0.04 3.22 3.20 1xkdA1 GLU 195 H 0.03 0.12 0.18 -0.55 8.60 8.39 1xkdA1 GLU 195 HA 0.05 0.16 0.49 -0.75 4.29 4.23 1xkdA1 GLU 195 HB2 0.03 -0.07 0.12 -0.04 2.09 2.14 1xkdA1 GLU 195 HB3 0.05 0.05 0.03 -0.04 1.99 2.07 1xkdA1 GLU 195 HG2 0.02 -0.02 0.10 -0.04 2.34 2.40 1xkdA1 GLU 195 HG3 0.02 0.01 0.05 -0.04 2.34 2.38 1xkdA1 ASP 196 H 0.04 -0.01 -0.30 -0.55 8.40 7.57 1xkdA1 ASP 196 HA 0.16 0.24 0.69 -0.75 4.63 4.97 1xkdA1 ASP 196 HB2 -0.08 -0.00 0.15 -0.04 2.71 2.74 1xkdA1 ASP 196 HB3 0.03 0.01 0.01 -0.04 2.70 2.70 1xkdA1 ALA 197 H 0.08 0.45 -0.48 -0.55 8.40 7.90 1xkdA1 ALA 197 HA 0.02 0.10 1.00 -0.75 4.34 4.70 1xkdA1 ALA 197 HB3 0.05 0.04 0.01 -0.04 1.41 1.47 1xkdA1 GLY 198 H 0.06 0.09 0.16 -0.55 8.43 8.20 1xkdA1 GLY 198 HA2 0.17 0.13 0.65 -0.51 4.01 4.45 1xkdA1 GLY 198 HA3 0.11 -0.03 0.33 -0.51 4.01 3.91 1xkdA1 ILE 199 H 0.20 0.47 0.19 -0.55 8.25 8.57 1xkdA1 ILE 199 HA 0.15 0.15 0.92 -0.75 4.18 4.65 1xkdA1 ILE 199 HB 0.38 -0.08 0.08 -0.04 1.89 2.23 1xkdA1 ILE 199 HG12 0.13 0.01 -0.18 -0.04 1.49 1.42 1xkdA1 ILE 199 HG13 0.15 0.06 -0.63 -0.04 1.21 0.76 1xkdA1 ILE 199 HG23 0.26 -0.00 -0.16 -0.04 0.93 0.99 1xkdA1 ILE 199 HD13 0.10 -0.02 -0.08 -0.04 0.88 0.84 1xkdA1 GLY 200 H 0.10 0.20 0.15 -0.55 8.43 8.34 1xkdA1 GLY 200 HA2 -0.03 0.26 0.99 -0.51 4.01 4.72 1xkdA1 GLY 200 HA3 0.02 -0.01 0.35 -0.51 4.01 3.86 1xkdA1 VAL 201 H -0.02 0.74 0.28 -0.55 8.24 8.69 1xkdA1 VAL 201 HA 0.11 0.12 0.84 -0.75 4.13 4.45 1xkdA1 VAL 201 HB 0.07 0.04 0.03 -0.04 2.12 2.21 1xkdA1 VAL 201 HG13 0.12 -0.01 -0.24 -0.04 0.97 0.79 1xkdA1 VAL 201 HG23 0.34 0.00 -0.22 -0.04 0.95 1.03 1xkdA1 LYS 202 H 0.07 0.21 0.04 -0.55 8.42 8.18 1xkdA1 LYS 202 HA 0.04 0.21 0.72 -0.75 4.32 4.54 1xkdA1 LYS 202 HB2 0.03 0.04 -0.07 -0.04 1.87 1.83 1xkdA1 LYS 202 HB3 0.04 0.02 0.14 -0.04 1.79 1.95 1xkdA1 LYS 202 HG2 0.03 0.01 -0.26 -0.04 1.46 1.20 1xkdA1 LYS 202 HG3 -0.01 -0.15 0.01 -0.04 1.46 1.26 1xkdA1 LYS 202 HD2 -0.01 0.08 0.01 -0.04 1.69 1.73 1xkdA1 LYS 202 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 1xkdA1 LYS 202 HE2 -0.03 -0.06 0.04 -0.04 2.99 2.90 1xkdA1 LYS 202 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.87 1xkdA1 PRO 203 HA 0.10 0.17 0.82 -0.51 4.44 5.02 1xkdA1 PRO 203 HB2 0.08 -0.00 -0.03 -0.04 2.28 2.29 1xkdA1 PRO 203 HB3 0.08 0.10 0.01 -0.04 2.02 2.16 1xkdA1 PRO 203 HG2 0.05 -0.04 0.14 -0.04 2.03 2.14 1xkdA1 PRO 203 HG3 0.05 0.14 0.00 -0.04 2.03 2.18 1xkdA1 PRO 203 HD2 0.04 0.04 0.12 -0.04 3.68 3.85 1xkdA1 PRO 203 HD3 0.04 0.37 -0.14 -0.04 3.65 3.88 1xkdA1 ILE 204 H 0.16 0.36 0.17 -0.55 8.25 8.39 1xkdA1 ILE 204 HA 0.18 0.03 0.68 -0.75 4.18 4.32 1xkdA1 ILE 204 HB 0.23 0.02 0.17 -0.04 1.89 2.27 1xkdA1 ILE 204 HG12 0.09 -0.03 -0.54 -0.04 1.49 0.97 1xkdA1 ILE 204 HG13 0.08 -0.11 -0.18 -0.04 1.21 0.96 1xkdA1 ILE 204 HG23 0.47 0.02 -0.11 -0.04 0.93 1.27 1xkdA1 ILE 204 HD13 0.05 0.00 0.10 -0.04 0.88 1.00 1xkdA1 SER 205 H 0.16 0.12 0.12 -0.55 8.46 8.31 1xkdA1 SER 205 HA 0.03 0.31 0.93 -0.75 4.49 5.01 1xkdA1 SER 205 HB2 -0.06 0.05 0.11 -0.04 3.95 4.01 1xkdA1 SER 205 HB3 0.05 0.08 -0.05 -0.04 3.93 3.97 1xkdA1 ARG 206 H -0.86 0.24 0.17 -0.55 8.46 7.47 1xkdA1 ARG 206 HA -1.93 0.11 0.47 -0.75 4.34 2.24 1xkdA1 ARG 206 HB2 -1.37 0.05 0.16 -0.04 1.90 0.71 1xkdA1 ARG 206 HB3 -0.58 -0.01 0.12 -0.04 1.80 1.29 1xkdA1 ARG 206 HG2 -0.58 0.02 -0.10 -0.04 1.67 0.97 1xkdA1 ARG 206 HG3 -1.83 0.00 0.05 -0.04 1.67 -0.14 1xkdA1 ARG 206 HD2 -0.19 0.01 0.02 -0.04 3.22 3.01 1xkdA1 ARG 206 HD3 -0.25 0.01 0.00 -0.04 3.22 2.94 1xkdA1 PHE 207 H -0.15 0.09 -0.07 -0.55 8.34 7.67 1xkdA1 PHE 207 HA -0.21 0.14 0.34 -0.75 4.62 4.13 1xkdA1 PHE 207 HB2 -0.16 0.08 0.08 -0.04 3.15 3.10 1xkdA1 PHE 207 HB3 -0.16 -0.08 0.10 -0.04 3.06 2.88 1xkdA1 PHE 207 HD2 -0.11 -0.05 -0.06 -0.04 7.28 7.02 1xkdA1 PHE 207 HE2 -0.10 0.05 -0.04 -0.04 7.38 7.25 1xkdA1 PHE 207 HZ -0.10 0.08 -0.03 -0.04 7.32 7.23 1xkdA1 ALA 208 H 0.02 0.02 -0.20 -0.55 8.40 7.69 1xkdA1 ALA 208 HA -0.37 0.16 0.35 -0.75 4.34 3.73 1xkdA1 ALA 208 HB3 0.06 -0.00 0.07 -0.04 1.41 1.50 1xkdA1 THR 209 H -0.11 0.34 -0.24 -0.55 8.28 7.73 1xkdA1 THR 209 HA -0.11 0.00 0.40 -0.75 4.39 3.93 1xkdA1 THR 209 HB -0.09 0.14 0.12 -0.04 4.32 4.45 1xkdA1 THR 209 HG23 -0.62 -0.00 -0.11 -0.04 1.22 0.44 1xkdA1 ARG 210 H -0.22 0.54 -0.09 -0.55 8.46 8.14 1xkdA1 ARG 210 HA -0.10 0.04 0.42 -0.75 4.34 3.95 1xkdA1 ARG 210 HB2 -0.21 0.05 0.14 -0.04 1.90 1.84 1xkdA1 ARG 210 HB3 -0.10 0.02 -0.03 -0.04 1.80 1.64 1xkdA1 ARG 210 HG2 -0.05 -0.00 0.04 -0.04 1.67 1.62 1xkdA1 ARG 210 HG3 -0.16 -0.01 0.05 -0.04 1.67 1.51 1xkdA1 ARG 210 HD2 -0.16 -0.05 -0.03 -0.04 3.22 2.94 1xkdA1 ARG 210 HD3 -0.20 -0.06 -0.15 -0.04 3.22 2.77 1xkdA1 ARG 211 H -0.36 0.47 -0.10 -0.55 8.46 7.92 1xkdA1 ARG 211 HA -0.14 0.06 0.35 -0.75 4.34 3.85 1xkdA1 ARG 211 HB2 -0.61 0.03 0.13 -0.04 1.90 1.40 1xkdA1 ARG 211 HB3 -0.75 0.02 -0.03 -0.04 1.80 1.00 1xkdA1 ARG 211 HG2 -0.50 -0.02 0.05 -0.04 1.67 1.15 1xkdA1 ARG 211 HG3 -1.16 0.13 0.05 -0.04 1.67 0.65 1xkdA1 ARG 211 HD2 -0.67 0.04 0.00 -0.04 3.22 2.55 1xkdA1 ARG 211 HD3 -0.60 -0.01 -0.00 -0.04 3.22 2.56 1xkdA1 LEU 212 H -0.07 0.38 -0.26 -0.55 8.37 7.87 1xkdA1 LEU 212 HA 0.26 0.06 0.31 -0.75 4.35 4.22 1xkdA1 LEU 212 HB2 0.16 -0.01 0.07 -0.04 1.64 1.82 1xkdA1 LEU 212 HB3 0.06 0.04 0.12 -0.04 1.64 1.82 1xkdA1 LEU 212 HG 0.19 0.02 -0.35 -0.04 1.64 1.46 1xkdA1 LEU 212 HD13 0.20 -0.01 -0.27 -0.04 0.93 0.81 1xkdA1 LEU 212 HD23 0.27 0.01 -0.11 -0.04 0.89 1.02 1xkdA1 MET 213 H -0.07 0.59 -0.04 -0.55 8.47 8.40 1xkdA1 MET 213 HA -0.11 -0.02 0.38 -0.75 4.52 4.01 1xkdA1 MET 213 HB2 -0.16 -0.05 0.09 -0.04 2.15 1.99 1xkdA1 MET 213 HB3 -0.09 0.09 0.10 -0.04 2.03 2.08 1xkdA1 MET 213 HG2 -0.10 0.14 0.04 -0.04 2.63 2.66 1xkdA1 MET 213 HG3 -0.14 0.01 -0.19 -0.04 2.56 2.21 1xkdA1 MET 213 HE3 -0.16 0.04 -0.15 -0.04 2.10 1.79 1xkdA1 GLU 214 H -0.01 0.58 -0.29 -0.55 8.60 8.34 1xkdA1 GLU 214 HA 0.02 0.01 0.36 -0.75 4.29 3.93 1xkdA1 GLU 214 HB2 0.07 0.14 0.18 -0.04 2.09 2.44 1xkdA1 GLU 214 HB3 0.18 0.01 -0.01 -0.04 1.99 2.12 1xkdA1 GLU 214 HG2 0.31 0.00 -0.01 -0.04 2.34 2.60 1xkdA1 GLU 214 HG3 0.12 -0.04 -0.02 -0.04 2.34 2.36 1xkdA1 ARG 215 H 0.11 0.52 -0.06 -0.55 8.46 8.48 1xkdA1 ARG 215 HA 0.17 0.06 0.39 -0.75 4.34 4.21 1xkdA1 ARG 215 HB2 0.29 0.06 0.09 -0.04 1.90 2.30 1xkdA1 ARG 215 HB3 0.36 -0.00 0.00 -0.04 1.80 2.12 1xkdA1 ARG 215 HG2 0.32 0.18 0.03 -0.04 1.67 2.16 1xkdA1 ARG 215 HG3 0.19 0.00 -0.07 -0.04 1.67 1.75 1xkdA1 ARG 215 HD2 0.22 0.13 -0.03 -0.04 3.22 3.49 1xkdA1 ARG 215 HD3 0.20 -0.06 -0.10 -0.04 3.22 3.23 1xkdA1 ALA 216 H -0.21 0.40 -0.30 -0.55 8.40 7.75 1xkdA1 ALA 216 HA -1.79 0.04 0.39 -0.75 4.34 2.22 1xkdA1 ALA 216 HB3 -0.53 0.01 0.03 -0.04 1.41 0.88 1xkdA1 LEU 217 H -0.32 0.61 -0.12 -0.55 8.37 7.99 1xkdA1 LEU 217 HA -0.29 0.01 0.39 -0.75 4.35 3.70 1xkdA1 LEU 217 HB2 -0.76 0.16 0.17 -0.04 1.64 1.17 1xkdA1 LEU 217 HB3 -1.52 0.02 -0.07 -0.04 1.64 0.03 1xkdA1 LEU 217 HG -0.72 0.02 -0.04 -0.04 1.64 0.85 1xkdA1 LEU 217 HD13 -0.21 -0.02 -0.08 -0.04 0.93 0.57 1xkdA1 LEU 217 HD23 -0.34 -0.00 -0.12 -0.04 0.89 0.38 1xkdA1 GLU 218 H -0.11 0.52 -0.15 -0.55 8.60 8.32 1xkdA1 GLU 218 HA 0.09 0.02 0.44 -0.75 4.29 4.09 1xkdA1 GLU 218 HB2 0.15 0.07 0.14 -0.04 2.09 2.41 1xkdA1 GLU 218 HB3 0.15 0.01 0.02 -0.04 1.99 2.14 1xkdA1 GLU 218 HG2 0.28 -0.03 0.03 -0.04 2.34 2.58 1xkdA1 GLU 218 HG3 0.31 0.06 0.04 -0.04 2.34 2.71 1xkdA1 TRP 219 H 0.18 0.48 -0.23 -0.55 7.97 7.86 1xkdA1 TRP 219 HA 0.07 0.07 0.52 -0.75 4.62 4.52 1xkdA1 TRP 219 HB2 0.17 0.08 0.10 -0.04 3.23 3.53 1xkdA1 TRP 219 HB3 -0.23 0.11 0.13 -0.04 3.23 3.20 1xkdA1 TRP 219 HD1 0.07 0.00 -0.41 -0.04 7.22 6.83 1xkdA1 TRP 219 HE1 0.14 0.00 -0.13 -0.04 10.20 10.17 1xkdA1 TRP 219 HE3 0.39 0.05 -0.09 -0.04 7.59 7.90 1xkdA1 TRP 219 HZ2 0.12 -0.01 -0.10 -0.04 7.44 7.40 1xkdA1 TRP 219 HZ3 0.12 0.00 -0.14 -0.04 7.13 7.07 1xkdA1 TRP 219 HH2 0.07 -0.02 -0.11 -0.04 7.19 7.09 1xkdA1 ALA 220 H 0.09 0.54 -0.13 -0.55 8.40 8.36 1xkdA1 ALA 220 HA 0.17 -0.09 0.40 -0.75 4.34 4.07 1xkdA1 ALA 220 HB3 -0.02 0.04 0.02 -0.04 1.41 1.41 1xkdA1 LEU 221 H -0.01 0.41 -0.25 -0.55 8.37 7.97 1xkdA1 LEU 221 HA -0.05 0.08 0.50 -0.75 4.35 4.13 1xkdA1 LEU 221 HB2 -0.01 0.07 0.17 -0.04 1.64 1.83 1xkdA1 LEU 221 HB3 -0.08 -0.03 -0.00 -0.04 1.64 1.48 1xkdA1 LEU 221 HG -0.03 0.11 0.02 -0.04 1.64 1.69 1xkdA1 LEU 221 HD13 0.05 -0.03 -0.01 -0.04 0.93 0.90 1xkdA1 LEU 221 HD23 -0.24 -0.01 0.01 -0.04 0.89 0.61 1xkdA1 ARG 222 H -0.04 0.51 -0.02 -0.55 8.46 8.36 1xkdA1 ARG 222 HA -0.07 -0.02 0.44 -0.75 4.34 3.94 1xkdA1 ARG 222 HB2 -0.10 0.15 0.24 -0.04 1.90 2.15 1xkdA1 ARG 222 HB3 -0.29 0.00 0.19 -0.04 1.80 1.66 1xkdA1 ARG 222 HG2 -0.16 -0.00 0.00 -0.04 1.67 1.47 1xkdA1 ARG 222 HG3 -0.09 -0.07 0.08 -0.04 1.67 1.55 1xkdA1 ARG 222 HD2 -0.20 -0.08 0.02 -0.04 3.22 2.91 1xkdA1 ARG 222 HD3 -0.24 0.23 0.07 -0.04 3.22 3.23 1xkdA1 ASN 223 H -0.14 0.59 -0.10 -0.55 8.53 8.33 1xkdA1 ASN 223 HA -0.08 0.15 0.31 -0.75 4.76 4.38 1xkdA1 ASN 223 HB2 0.01 -0.07 -0.01 -0.04 2.88 2.77 1xkdA1 ASN 223 HB3 -0.02 -0.04 0.10 -0.04 2.79 2.79 1xkdA1 ASN 223 HD21 -1.89 -0.09 0.02 -0.04 7.03 5.04 1xkdA1 ASN 223 HD22 -0.72 0.23 0.00 -0.04 7.74 7.21 1xkdA1 GLY 224 H -0.01 0.37 -0.44 -0.55 8.43 7.80 1xkdA1 GLY 224 HA2 0.01 0.06 0.29 -0.51 4.01 3.85 1xkdA1 GLY 224 HA3 0.01 0.01 0.29 -0.51 4.01 3.82 1xkdA1 ASN 225 H 0.07 0.00 -0.42 -0.55 8.53 7.63 1xkdA1 ASN 225 HA 0.07 0.00 0.51 -0.75 4.76 4.60 1xkdA1 ASN 225 HB2 0.12 -0.01 0.10 -0.04 2.88 3.05 1xkdA1 ASN 225 HB3 0.10 -0.12 0.06 -0.04 2.79 2.80 1xkdA1 ASN 225 HD21 0.19 0.02 -0.09 -0.04 7.03 7.12 1xkdA1 ASN 225 HD22 0.12 -0.00 0.02 -0.04 7.74 7.84 1xkdA1 THR 226 H 0.05 0.05 0.21 -0.55 8.28 8.04 1xkdA1 THR 226 HA 0.03 0.28 0.81 -0.75 4.39 4.75 1xkdA1 THR 226 HB 0.02 -0.05 0.13 -0.04 4.32 4.38 1xkdA1 THR 226 HG23 0.03 0.09 -0.06 -0.04 1.22 1.23 1xkdA1 VAL 227 H 0.04 0.11 0.12 -0.55 8.24 7.97 1xkdA1 VAL 227 HA 0.03 0.31 0.94 -0.75 4.13 4.66 1xkdA1 VAL 227 HB 0.02 -0.11 0.07 -0.04 2.12 2.06 1xkdA1 VAL 227 HG13 0.01 0.01 -0.10 -0.04 0.97 0.86 1xkdA1 VAL 227 HG23 -0.01 0.02 -0.16 -0.04 0.95 0.76 1xkdA1 VAL 228 H 0.03 0.81 0.34 -0.55 8.24 8.87 1xkdA1 VAL 228 HA 0.01 0.23 0.89 -0.75 4.13 4.50 1xkdA1 VAL 228 HB -0.04 -0.02 0.10 -0.04 2.12 2.11 1xkdA1 VAL 228 HG13 -0.11 -0.03 -0.22 -0.04 0.97 0.57 1xkdA1 VAL 228 HG23 -0.06 0.01 -0.22 -0.04 0.95 0.64 1xkdA1 THR 229 H 0.03 0.71 0.31 -0.55 8.28 8.79 1xkdA1 THR 229 HA 0.05 0.19 0.82 -0.75 4.39 4.70 1xkdA1 THR 229 HB 0.10 0.02 0.08 -0.04 4.32 4.47 1xkdA1 THR 229 HG23 0.10 -0.03 -0.31 -0.04 1.22 0.93 1xkdA1 ILE 230 H -0.00 0.64 0.46 -0.55 8.25 8.80 1xkdA1 ILE 230 HA 0.08 0.23 0.86 -0.75 4.18 4.59 1xkdA1 ILE 230 HB -0.05 -0.08 0.24 -0.04 1.89 1.97 1xkdA1 ILE 230 HG12 -0.13 -0.02 -0.05 -0.04 1.49 1.25 1xkdA1 ILE 230 HG13 -0.19 0.05 -0.08 -0.04 1.21 0.95 1xkdA1 ILE 230 HG23 0.20 -0.03 -0.13 -0.04 0.93 0.93 1xkdA1 ILE 230 HD13 -0.98 0.02 -0.09 -0.04 0.88 -0.21 1xkdA1 MET 231 H 0.06 0.78 0.40 -0.55 8.47 9.15 1xkdA1 MET 231 HA -0.04 0.24 0.93 -0.75 4.52 4.90 1xkdA1 MET 231 HB2 -0.06 0.08 -0.05 -0.04 2.15 2.07 1xkdA1 MET 231 HB3 -0.07 0.01 0.10 -0.04 2.03 2.04 1xkdA1 MET 231 HG2 -0.13 -0.16 -0.23 -0.04 2.63 2.07 1xkdA1 MET 231 HG3 -0.12 0.00 -0.08 -0.04 2.56 2.33 1xkdA1 MET 231 HE3 -0.08 -0.03 -0.04 -0.04 2.10 1.91 1xkdA1 HIS 232 H -0.29 0.55 0.38 -0.55 8.41 8.50 1xkdA1 HIS 232 HA -0.15 0.10 0.87 -0.75 4.63 4.70 1xkdA1 HIS 232 HB2 -0.02 -0.07 -0.04 -0.04 3.26 3.09 1xkdA1 HIS 232 HB3 0.02 0.16 -0.32 -0.04 3.20 3.03 1xkdA1 HIS 232 HD2 0.04 0.25 -0.16 -0.04 6.97 7.06 1xkdA1 HIS 232 HE1 0.01 0.05 -0.12 -0.04 7.75 7.65 1xkdA1 LYS 233 H -0.03 0.21 0.10 -0.55 8.42 8.14 1xkdA1 LYS 233 HA -0.12 0.14 0.97 -0.75 4.32 4.55 1xkdA1 LYS 233 HB2 -0.10 0.03 0.08 -0.04 1.87 1.84 1xkdA1 LYS 233 HB3 -0.07 0.03 0.25 -0.04 1.79 1.96 1xkdA1 LYS 233 HG2 -0.05 0.12 0.11 -0.04 1.46 1.59 1xkdA1 LYS 233 HG3 -0.05 -0.14 0.17 -0.04 1.46 1.40 1xkdA1 LYS 233 HD2 -0.09 -0.08 0.15 -0.04 1.69 1.63 1xkdA1 LYS 233 HD3 -0.07 0.03 0.06 -0.04 1.68 1.67 1xkdA1 LYS 233 HE2 -0.04 0.09 0.04 -0.04 2.99 3.04 1xkdA1 LYS 233 HE3 -0.04 -0.05 0.04 -0.04 2.99 2.89 1xkdA1 GLY 234 H 0.46 0.31 -0.35 -0.55 8.43 8.30 1xkdA1 GLY 234 HA2 0.04 0.08 0.15 -0.51 4.01 3.76 1xkdA1 GLY 234 HA3 0.16 0.16 0.09 -0.51 4.01 3.91 1xkdA1 ASN 235 H 0.04 -0.01 -0.33 -0.55 8.53 7.69 1xkdA1 ASN 235 HA -0.01 0.20 0.54 -0.75 4.76 4.74 1xkdA1 ASN 235 HB2 -0.02 0.11 0.00 -0.04 2.88 2.94 1xkdA1 ASN 235 HB3 0.01 0.04 0.05 -0.04 2.79 2.84 1xkdA1 ASN 235 HD21 -0.04 -0.04 0.01 -0.04 7.03 6.92 1xkdA1 ASN 235 HD22 -0.02 0.10 -0.00 -0.04 7.74 7.78 1xkdA1 ILE 236 H -0.03 0.03 -0.21 -0.55 8.25 7.49 1xkdA1 ILE 236 HA -0.05 0.22 0.65 -0.75 4.18 4.24 1xkdA1 ILE 236 HB -0.04 -0.04 0.15 -0.04 1.89 1.92 1xkdA1 ILE 236 HG12 -0.03 -0.12 -0.05 -0.04 1.49 1.25 1xkdA1 ILE 236 HG13 -0.03 0.02 0.01 -0.04 1.21 1.17 1xkdA1 ILE 236 HG23 -0.03 0.01 -0.07 -0.04 0.93 0.80 1xkdA1 ILE 236 HD13 -0.03 0.05 -0.05 -0.04 0.88 0.81 1xkdA1 MET 237 H -0.05 0.44 0.10 -0.55 8.47 8.42 1xkdA1 MET 237 HA -0.09 0.26 0.85 -0.75 4.52 4.78 1xkdA1 MET 237 HB2 -0.04 0.04 0.24 -0.04 2.15 2.35 1xkdA1 MET 237 HB3 -0.03 -0.25 0.21 -0.04 2.03 1.91 1xkdA1 MET 237 HG2 -0.02 0.07 0.05 -0.04 2.63 2.69 1xkdA1 MET 237 HG3 -0.04 0.09 -0.12 -0.04 2.56 2.46 1xkdA1 MET 237 HE3 -0.05 0.02 0.09 -0.04 2.10 2.11 1xkdA1 LYS 238 H -0.28 0.40 -0.06 -0.55 8.42 7.93 1xkdA1 LYS 238 HA -0.17 0.24 0.27 -0.75 4.32 3.91 1xkdA1 LYS 238 HB2 -1.19 -0.00 0.06 -0.04 1.87 0.69 1xkdA1 LYS 238 HB3 -0.39 0.04 0.03 -0.04 1.79 1.43 1xkdA1 LYS 238 HG2 -0.19 0.11 -0.14 -0.04 1.46 1.21 1xkdA1 LYS 238 HG3 -0.32 0.05 -0.01 -0.04 1.46 1.13 1xkdA1 LYS 238 HD2 -0.17 -0.03 0.01 -0.04 1.69 1.46 1xkdA1 LYS 238 HD3 -0.12 0.07 0.02 -0.04 1.68 1.60 1xkdA1 LYS 238 HE2 -0.13 0.04 0.03 -0.04 2.99 2.89 1xkdA1 LYS 238 HE3 -0.41 -0.05 0.02 -0.04 2.99 2.52 1xkdA1 TYR 239 H -0.18 0.08 -0.19 -0.55 8.29 7.44 1xkdA1 TYR 239 HA -0.11 0.23 0.53 -0.75 4.56 4.46 1xkdA1 TYR 239 HB2 -0.01 0.02 0.02 -0.04 3.06 3.05 1xkdA1 TYR 239 HB3 -0.02 0.07 0.12 -0.04 2.98 3.12 1xkdA1 TYR 239 HD2 -0.05 0.04 -0.12 -0.04 7.15 6.98 1xkdA1 TYR 239 HE2 -0.04 0.06 -0.03 -0.04 6.85 6.80 1xkdA1 THR 240 H 0.01 0.01 -0.22 -0.55 8.28 7.53 1xkdA1 THR 240 HA 0.12 0.30 0.87 -0.75 4.39 4.93 1xkdA1 THR 240 HB 0.07 -0.02 -0.00 -0.04 4.32 4.32 1xkdA1 THR 240 HG23 0.09 0.04 -0.04 -0.04 1.22 1.27 1xkdA1 GLU 241 H -0.00 0.18 0.14 -0.55 8.60 8.37 1xkdA1 GLU 241 HA 0.04 0.11 0.52 -0.75 4.29 4.20 1xkdA1 GLU 241 HB2 0.01 0.16 -0.14 -0.04 2.09 2.08 1xkdA1 GLU 241 HB3 0.02 -0.18 0.09 -0.04 1.99 1.87 1xkdA1 GLU 241 HG2 -0.05 -0.02 0.06 -0.04 2.34 2.29 1xkdA1 GLU 241 HG3 -0.05 0.10 0.11 -0.04 2.34 2.46 1xkdA1 GLY 242 H -0.04 0.54 -0.02 -0.55 8.43 8.37 1xkdA1 GLY 242 HA2 -0.10 -0.05 0.45 -0.51 4.01 3.81 1xkdA1 GLY 242 HA3 -0.09 0.32 0.38 -0.51 4.01 4.11 1xkdA1 ALA 243 H -0.15 0.04 -0.46 -0.55 8.40 7.29 1xkdA1 ALA 243 HA -0.64 0.09 0.44 -0.75 4.34 3.47 1xkdA1 ALA 243 HB3 -0.97 0.04 -0.05 -0.04 1.41 0.39 1xkdA1 PHE 244 H 0.07 0.44 -0.29 -0.55 8.34 8.01 1xkdA1 PHE 244 HA 0.28 0.01 0.30 -0.75 4.62 4.45 1xkdA1 PHE 244 HB2 0.08 0.00 0.10 -0.04 3.15 3.30 1xkdA1 PHE 244 HB3 0.01 0.11 0.19 -0.04 3.06 3.33 1xkdA1 PHE 244 HD2 0.06 -0.02 -0.19 -0.04 7.28 7.10 1xkdA1 PHE 244 HE2 0.02 0.04 -0.15 -0.04 7.38 7.25 1xkdA1 PHE 244 HZ 0.02 0.09 -0.31 -0.04 7.32 7.08 1xkdA1 MET 245 H 0.08 0.47 -0.21 -0.55 8.47 8.26 1xkdA1 MET 245 HA 0.02 0.03 0.33 -0.75 4.52 4.14 1xkdA1 MET 245 HB2 -0.43 -0.07 0.05 -0.04 2.15 1.66 1xkdA1 MET 245 HB3 -0.24 0.19 0.13 -0.04 2.03 2.07 1xkdA1 MET 245 HG2 0.01 -0.01 -0.04 -0.04 2.63 2.56 1xkdA1 MET 245 HG3 -0.62 -0.05 -0.07 -0.04 2.56 1.78 1xkdA1 MET 245 HE3 -0.01 -0.02 -0.08 -0.04 2.10 1.95 1xkdA1 ARG 246 H -0.18 0.43 -0.25 -0.55 8.46 7.91 1xkdA1 ARG 246 HA 0.04 0.03 0.35 -0.75 4.34 4.01 1xkdA1 ARG 246 HB2 -0.42 0.05 0.14 -0.04 1.90 1.63 1xkdA1 ARG 246 HB3 -0.14 -0.02 0.03 -0.04 1.80 1.63 1xkdA1 ARG 246 HG2 -0.09 -0.06 -0.01 -0.04 1.67 1.48 1xkdA1 ARG 246 HG3 -0.17 0.39 0.08 -0.04 1.67 1.92 1xkdA1 ARG 246 HD2 -0.15 -0.01 -0.10 -0.04 3.22 2.92 1xkdA1 ARG 246 HD3 -0.17 -0.01 -0.02 -0.04 3.22 2.98 1xkdA1 TRP 247 H -0.13 0.69 -0.10 -0.55 7.97 7.88 1xkdA1 TRP 247 HA -0.02 0.03 0.40 -0.75 4.62 4.28 1xkdA1 TRP 247 HB2 -0.14 0.08 0.08 -0.04 3.23 3.21 1xkdA1 TRP 247 HB3 -0.10 -0.04 0.00 -0.04 3.23 3.06 1xkdA1 TRP 247 HD1 -0.00 0.02 -0.02 -0.04 7.22 7.19 1xkdA1 TRP 247 HE1 0.01 0.03 -0.00 -0.04 10.20 10.20 1xkdA1 TRP 247 HE3 -0.02 0.01 -0.36 -0.04 7.59 7.18 1xkdA1 TRP 247 HZ2 0.02 0.04 0.03 -0.04 7.44 7.49 1xkdA1 TRP 247 HZ3 0.08 0.04 -0.51 -0.04 7.13 6.69 1xkdA1 TRP 247 HH2 0.05 0.12 0.07 -0.04 7.19 7.38 1xkdA1 ALA 248 H -0.05 0.49 -0.28 -0.55 8.40 8.02 1xkdA1 ALA 248 HA -0.10 0.04 0.39 -0.75 4.34 3.91 1xkdA1 ALA 248 HB3 -0.29 0.01 0.03 -0.04 1.41 1.12 1xkdA1 TYR 249 H 0.05 0.52 -0.08 -0.55 8.29 8.22 1xkdA1 TYR 249 HA 0.01 0.05 0.43 -0.75 4.56 4.30 1xkdA1 TYR 249 HB2 -0.01 0.11 0.17 -0.04 3.06 3.29 1xkdA1 TYR 249 HB3 0.01 -0.03 -0.01 -0.04 2.98 2.90 1xkdA1 TYR 249 HD2 -0.01 0.05 -0.04 -0.04 7.15 7.10 1xkdA1 TYR 249 HE2 0.01 0.08 -0.13 -0.04 6.85 6.77 1xkdA1 GLU 250 H 0.16 0.39 -0.39 -0.55 8.60 8.21 1xkdA1 GLU 250 HA 0.11 0.00 0.25 -0.75 4.29 3.90 1xkdA1 GLU 250 HB2 0.15 0.10 0.11 -0.04 2.09 2.41 1xkdA1 GLU 250 HB3 0.19 0.09 0.19 -0.04 1.99 2.42 1xkdA1 GLU 250 HG2 0.11 -0.01 -0.18 -0.04 2.34 2.22 1xkdA1 GLU 250 HG3 0.10 -0.02 0.00 -0.04 2.34 2.39 1xkdA1 VAL 251 H 0.09 0.51 -0.02 -0.55 8.24 8.26 1xkdA1 VAL 251 HA 0.09 0.01 0.50 -0.75 4.13 3.99 1xkdA1 VAL 251 HB 0.13 0.05 -0.16 -0.04 2.12 2.10 1xkdA1 VAL 251 HG13 0.05 -0.01 0.03 -0.04 0.97 0.99 1xkdA1 VAL 251 HG23 0.01 0.08 0.10 -0.04 0.95 1.10 1xkdA1 ALA 252 H 0.09 0.43 -0.33 -0.55 8.40 8.05 1xkdA1 ALA 252 HA 0.20 0.05 0.44 -0.75 4.34 4.28 1xkdA1 ALA 252 HB3 0.07 0.05 0.03 -0.04 1.41 1.52 1xkdA1 LEU 253 H 0.13 0.47 -0.15 -0.55 8.37 8.27 1xkdA1 LEU 253 HA 0.11 0.10 0.47 -0.75 4.35 4.28 1xkdA1 LEU 253 HB2 0.08 0.08 0.07 -0.04 1.64 1.84 1xkdA1 LEU 253 HB3 0.06 -0.03 0.02 -0.04 1.64 1.65 1xkdA1 LEU 253 HG 0.12 0.11 -0.01 -0.04 1.64 1.82 1xkdA1 LEU 253 HD13 0.04 -0.03 -0.04 -0.04 0.93 0.86 1xkdA1 LEU 253 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.86 1xkdA1 GLU 254 H 0.10 0.40 -0.10 -0.55 8.60 8.45 1xkdA1 GLU 254 HA 0.04 0.05 0.50 -0.75 4.29 4.12 1xkdA1 GLU 254 HB2 0.06 0.03 0.09 -0.04 2.09 2.22 1xkdA1 GLU 254 HB3 0.07 -0.01 0.18 -0.04 1.99 2.19 1xkdA1 GLU 254 HG2 0.01 0.03 -0.17 -0.04 2.34 2.18 1xkdA1 GLU 254 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 1xkdA1 LYS 255 H 0.13 0.59 -0.06 -0.55 8.42 8.53 1xkdA1 LYS 255 HA -0.13 0.18 0.76 -0.75 4.32 4.37 1xkdA1 LYS 255 HB2 0.11 0.13 0.06 -0.04 1.87 2.13 1xkdA1 LYS 255 HB3 -0.38 -0.00 0.12 -0.04 1.79 1.49 1xkdA1 LYS 255 HG2 -0.05 0.03 -0.12 -0.04 1.46 1.28 1xkdA1 LYS 255 HG3 0.03 -0.08 -0.05 -0.04 1.46 1.32 1xkdA1 LYS 255 HD2 0.07 -0.03 -0.02 -0.04 1.69 1.67 1xkdA1 LYS 255 HD3 -0.02 0.04 -0.00 -0.04 1.68 1.66 1xkdA1 LYS 255 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 1xkdA1 LYS 255 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 1xkdA1 PHE 256 H 0.16 0.24 -0.19 -0.55 8.34 8.00 1xkdA1 PHE 256 HA 0.11 0.12 0.72 -0.75 4.62 4.81 1xkdA1 PHE 256 HB2 0.07 0.11 0.09 -0.04 3.15 3.38 1xkdA1 PHE 256 HB3 0.13 -0.05 0.12 -0.04 3.06 3.23 1xkdA1 PHE 256 HD2 0.09 0.02 -0.11 -0.04 7.28 7.24 1xkdA1 PHE 256 HE2 0.04 -0.04 -0.09 -0.04 7.38 7.25 1xkdA1 PHE 256 HZ 0.05 0.00 -0.02 -0.04 7.32 7.31 1xkdA1 ARG 257 H 0.05 0.16 -0.13 -0.55 8.46 7.99 1xkdA1 ARG 257 HA 0.08 0.05 0.33 -0.75 4.34 4.05 1xkdA1 ARG 257 HB2 0.01 0.11 0.13 -0.04 1.90 2.11 1xkdA1 ARG 257 HB3 -0.01 -0.05 0.04 -0.04 1.80 1.74 1xkdA1 ARG 257 HG2 0.04 0.09 0.17 -0.04 1.67 1.93 1xkdA1 ARG 257 HG3 0.02 -0.06 0.05 -0.04 1.67 1.65 1xkdA1 ARG 257 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.14 1xkdA1 ARG 257 HD3 0.05 0.08 0.08 -0.04 3.22 3.38 1xkdA1 GLU 258 H -0.10 0.07 -0.24 -0.55 8.60 7.79 1xkdA1 GLU 258 HA -0.03 0.08 0.25 -0.75 4.29 3.83 1xkdA1 GLU 258 HB2 -0.38 0.02 -0.00 -0.04 2.09 1.69 1xkdA1 GLU 258 HB3 -0.14 0.03 0.04 -0.04 1.99 1.87 1xkdA1 GLU 258 HG2 -0.09 0.01 -0.00 -0.04 2.34 2.21 1xkdA1 GLU 258 HG3 -0.06 0.00 -0.02 -0.04 2.34 2.22 1xkdA1 HIS 259 H 0.00 0.22 -0.19 -0.55 8.41 7.89 1xkdA1 HIS 259 HA 0.06 0.11 0.55 -0.75 4.63 4.60 1xkdA1 HIS 259 HB2 0.19 0.11 0.09 -0.04 3.26 3.61 1xkdA1 HIS 259 HB3 0.11 0.01 0.09 -0.04 3.20 3.37 1xkdA1 HIS 259 HD2 0.17 0.01 0.03 -0.04 6.97 7.15 1xkdA1 HIS 259 HE1 0.04 -0.01 -0.04 -0.04 7.75 7.70 1xkdA1 VAL 260 H 0.12 0.36 -0.32 -0.55 8.24 7.85 1xkdA1 VAL 260 HA 0.10 0.19 0.87 -0.75 4.13 4.54 1xkdA1 VAL 260 HB 0.16 0.17 -0.14 -0.04 2.12 2.28 1xkdA1 VAL 260 HG13 0.12 -0.05 -0.33 -0.04 0.97 0.66 1xkdA1 VAL 260 HG23 0.10 -0.02 -0.17 -0.04 0.95 0.82 1xkdA1 VAL 261 H 0.08 0.87 0.31 -0.55 8.24 8.95 1xkdA1 VAL 261 HA 0.11 0.09 0.65 -0.75 4.13 4.22 1xkdA1 VAL 261 HB 0.06 0.12 -0.16 -0.04 2.12 2.10 1xkdA1 VAL 261 HG13 0.05 0.01 -0.28 -0.04 0.97 0.72 1xkdA1 VAL 261 HG23 0.17 -0.02 0.02 -0.04 0.95 1.09 1xkdA1 THR 262 H 0.11 0.12 0.18 -0.55 8.28 8.15 1xkdA1 THR 262 HA 0.15 0.41 0.87 -0.75 4.39 5.06 1xkdA1 THR 262 HB 0.06 0.07 0.15 -0.04 4.32 4.55 1xkdA1 THR 262 HG23 -0.06 -0.18 0.03 -0.04 1.22 0.97 1xkdA1 GLU 263 H 0.12 0.48 0.33 -0.55 8.60 8.99 1xkdA1 GLU 263 HA 0.07 0.13 0.44 -0.75 4.29 4.18 1xkdA1 GLU 263 HB2 0.11 0.07 0.17 -0.04 2.09 2.40 1xkdA1 GLU 263 HB3 0.07 -0.04 0.11 -0.04 1.99 2.09 1xkdA1 GLU 263 HG2 0.05 -0.01 0.00 -0.04 2.34 2.34 1xkdA1 GLU 263 HG3 0.06 0.05 0.09 -0.04 2.34 2.49 1xkdA1 GLN 264 H -0.02 0.10 -0.15 -0.55 8.47 7.85 1xkdA1 GLN 264 HA -0.02 0.14 0.52 -0.75 4.36 4.24 1xkdA1 GLN 264 HB2 -0.11 -0.01 0.09 -0.04 2.15 2.08 1xkdA1 GLN 264 HB3 -0.09 0.02 0.00 -0.04 2.02 1.91 1xkdA1 GLN 264 HG2 -0.05 0.02 0.02 -0.04 2.40 2.35 1xkdA1 GLN 264 HG3 -0.05 0.01 0.04 -0.04 2.39 2.34 1xkdA1 GLN 264 HE21 -0.11 0.02 -0.02 -0.04 6.97 6.82 1xkdA1 GLN 264 HE22 -0.12 -0.03 -0.01 -0.04 7.69 7.49 1xkdA1 GLU 265 H 0.01 0.14 -0.24 -0.55 8.60 7.97 1xkdA1 GLU 265 HA -0.08 0.05 0.56 -0.75 4.29 4.06 1xkdA1 GLU 265 HB2 0.10 0.13 0.21 -0.04 2.09 2.48 1xkdA1 GLU 265 HB3 0.02 0.06 0.03 -0.04 1.99 2.07 1xkdA1 GLU 265 HG2 -0.04 0.04 0.06 -0.04 2.34 2.36 1xkdA1 GLU 265 HG3 -0.01 -0.10 0.05 -0.04 2.34 2.23 1xkdA1 VAL 266 H 0.08 0.34 -0.20 -0.55 8.24 7.92 1xkdA1 VAL 266 HA 0.28 0.00 0.30 -0.75 4.13 3.96 1xkdA1 VAL 266 HB 0.09 0.05 0.13 -0.04 2.12 2.35 1xkdA1 VAL 266 HG13 0.07 -0.03 -0.26 -0.04 0.97 0.71 1xkdA1 VAL 266 HG23 0.12 0.01 -0.10 -0.04 0.95 0.94 1xkdA1 GLN 267 H 0.03 0.30 -0.23 -0.55 8.47 8.02 1xkdA1 GLN 267 HA 0.03 0.12 0.51 -0.75 4.36 4.26 1xkdA1 GLN 267 HB2 0.01 -0.01 0.07 -0.04 2.15 2.18 1xkdA1 GLN 267 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 1xkdA1 GLN 267 HG2 -0.00 0.04 0.16 -0.04 2.40 2.55 1xkdA1 GLN 267 HG3 -0.01 0.03 -0.17 -0.04 2.39 2.19 1xkdA1 GLN 267 HE21 -0.00 -0.06 -0.01 -0.04 6.97 6.86 1xkdA1 GLN 267 HE22 -0.02 -0.01 0.04 -0.04 7.69 7.66 1xkdA1 GLU 268 H -0.04 0.06 -0.37 -0.55 8.60 7.70 1xkdA1 GLU 268 HA -0.04 0.17 0.84 -0.75 4.29 4.51 1xkdA1 GLU 268 HB2 -0.06 0.18 0.25 -0.04 2.09 2.42 1xkdA1 GLU 268 HB3 -0.07 -0.04 0.01 -0.04 1.99 1.85 1xkdA1 GLU 268 HG2 -0.03 -0.02 0.00 -0.04 2.34 2.25 1xkdA1 GLU 268 HG3 -0.03 -0.03 -0.16 -0.04 2.34 2.09 1xkdA1 LYS 269 H -0.20 0.18 0.25 -0.55 8.42 8.11 1xkdA1 LYS 269 HA -0.24 0.06 0.54 -0.75 4.32 3.93 1xkdA1 LYS 269 HB2 -0.36 -0.13 0.22 -0.04 1.87 1.56 1xkdA1 LYS 269 HB3 -1.26 0.01 0.01 -0.04 1.79 0.51 1xkdA1 LYS 269 HG2 -0.29 0.03 0.11 -0.04 1.46 1.27 1xkdA1 LYS 269 HG3 -0.21 -0.05 0.05 -0.04 1.46 1.21 1xkdA1 LYS 269 HD2 -0.61 0.01 -0.01 -0.04 1.69 1.03 1xkdA1 LYS 269 HD3 -0.17 0.00 0.01 -0.04 1.68 1.49 1xkdA1 LYS 269 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 1xkdA1 LYS 269 HE3 -0.09 -0.02 0.02 -0.04 2.99 2.86 1xkdA1 TYR 270 H -0.15 0.30 -0.07 -0.55 8.29 7.82 1xkdA1 TYR 270 HA 0.01 0.22 0.86 -0.75 4.56 4.89 1xkdA1 TYR 270 HB2 0.01 -0.05 0.02 -0.04 3.06 3.00 1xkdA1 TYR 270 HB3 0.01 -0.09 0.12 -0.04 2.98 2.98 1xkdA1 TYR 270 HD2 0.01 -0.01 -0.16 -0.04 7.15 6.95 1xkdA1 TYR 270 HE2 0.01 -0.02 -0.06 -0.04 6.85 6.74 1xkdA1 GLY 271 H 0.16 0.10 0.13 -0.55 8.43 8.27 1xkdA1 GLY 271 HA2 0.05 0.18 0.24 -0.51 4.01 3.98 1xkdA1 GLY 271 HA3 0.06 0.00 0.33 -0.51 4.01 3.89 1xkdA1 GLY 272 H 0.10 0.34 -0.48 -0.55 8.43 7.84 1xkdA1 GLY 272 HA2 0.05 -0.00 0.12 -0.51 4.01 3.68 1xkdA1 GLY 272 HA3 0.04 0.16 0.72 -0.51 4.01 4.42 1xkdA1 VAL 273 H 0.07 -0.06 -0.15 -0.55 8.24 7.54 1xkdA1 VAL 273 HA 0.02 0.23 0.62 -0.75 4.13 4.25 1xkdA1 VAL 273 HB 0.00 0.07 0.05 -0.04 2.12 2.20 1xkdA1 VAL 273 HG13 0.02 0.03 -0.18 -0.04 0.97 0.80 1xkdA1 VAL 273 HG23 0.03 -0.03 0.05 -0.04 0.95 0.96 1xkdA1 ARG 274 H 0.03 0.23 -0.13 -0.55 8.46 8.03 1xkdA1 ARG 274 HA -0.00 -0.04 0.23 -0.75 4.34 3.77 1xkdA1 ARG 274 HB2 0.03 -0.04 -0.05 -0.04 1.90 1.80 1xkdA1 ARG 274 HB3 0.02 -0.03 0.05 -0.04 1.80 1.80 1xkdA1 ARG 274 HG2 0.01 -0.05 -0.06 -0.04 1.67 1.52 1xkdA1 ARG 274 HG3 -0.01 0.10 -0.45 -0.04 1.67 1.28 1xkdA1 ARG 274 HD2 0.01 0.20 -0.18 -0.04 3.22 3.21 1xkdA1 ARG 274 HD3 0.02 -0.14 -0.07 -0.04 3.22 3.00 1xkdA1 PRO 275 HA -0.14 -0.01 0.32 -0.51 4.44 4.10 1xkdA1 PRO 275 HB2 -0.17 0.07 0.02 -0.04 2.28 2.17 1xkdA1 PRO 275 HB3 -0.30 0.01 0.08 -0.04 2.02 1.77 1xkdA1 PRO 275 HG2 -0.58 0.01 0.01 -0.04 2.03 1.43 1xkdA1 PRO 275 HG3 -0.90 -0.00 0.04 -0.04 2.03 1.12 1xkdA1 PRO 275 HD2 -0.07 0.12 -0.01 -0.04 3.68 3.68 1xkdA1 PRO 275 HD3 -0.09 -0.04 0.04 -0.04 3.65 3.52 1xkdA1 GLU 276 H -0.06 0.02 0.17 -0.55 8.60 8.19 1xkdA1 GLU 276 HA -0.02 0.11 0.45 -0.75 4.29 4.08 1xkdA1 GLU 276 HB2 -0.02 -0.03 0.08 -0.04 2.09 2.07 1xkdA1 GLU 276 HB3 -0.01 0.01 0.10 -0.04 1.99 2.06 1xkdA1 GLU 276 HG2 -0.02 0.07 0.07 -0.04 2.34 2.42 1xkdA1 GLU 276 HG3 -0.03 -0.05 0.13 -0.04 2.34 2.35 1xkdA1 GLY 277 H 0.00 0.15 0.12 -0.55 8.43 8.15 1xkdA1 GLY 277 HA2 0.02 -0.01 0.38 -0.51 4.01 3.89 1xkdA1 GLY 277 HA3 0.02 0.06 0.54 -0.51 4.01 4.12 1xkdA1 LYS 278 H 0.01 0.27 -0.56 -0.55 8.42 7.59 1xkdA1 LYS 278 HA 0.07 0.19 0.28 -0.75 4.32 4.11 1xkdA1 LYS 278 HB2 0.01 -0.01 -0.17 -0.04 1.87 1.66 1xkdA1 LYS 278 HB3 0.05 -0.07 -0.31 -0.04 1.79 1.43 1xkdA1 LYS 278 HG2 0.02 -0.01 -0.10 -0.04 1.46 1.32 1xkdA1 LYS 278 HG3 -0.03 -0.07 -0.13 -0.04 1.46 1.19 1xkdA1 LYS 278 HD2 0.04 -0.04 -0.37 -0.04 1.69 1.28 1xkdA1 LYS 278 HD3 0.06 0.05 -0.50 -0.04 1.68 1.25 1xkdA1 LYS 278 HE2 -0.00 -0.14 -0.05 -0.04 2.99 2.75 1xkdA1 LYS 278 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.95 1xkdA1 ILE 279 H 0.08 0.73 0.40 -0.55 8.25 8.91 1xkdA1 ILE 279 HA 0.04 0.17 0.71 -0.75 4.18 4.34 1xkdA1 ILE 279 HB 0.05 -0.09 0.06 -0.04 1.89 1.87 1xkdA1 ILE 279 HG12 0.02 0.25 -0.00 -0.04 1.49 1.72 1xkdA1 ILE 279 HG13 0.04 0.08 0.05 -0.04 1.21 1.34 1xkdA1 ILE 279 HG23 0.01 -0.05 -0.42 -0.04 0.93 0.43 1xkdA1 ILE 279 HD13 -0.00 -0.05 -0.15 -0.04 0.88 0.63 1xkdA1 LEU 280 H 0.03 0.76 0.28 -0.55 8.37 8.89 1xkdA1 LEU 280 HA 0.06 0.15 0.75 -0.75 4.35 4.56 1xkdA1 LEU 280 HB2 0.03 0.07 0.12 -0.04 1.64 1.82 1xkdA1 LEU 280 HB3 0.03 0.04 0.31 -0.04 1.64 1.98 1xkdA1 LEU 280 HG 0.06 -0.12 -0.28 -0.04 1.64 1.27 1xkdA1 LEU 280 HD13 0.07 -0.01 -0.13 -0.04 0.93 0.82 1xkdA1 LEU 280 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 1xkdA1 VAL 281 H 0.11 0.78 0.39 -0.55 8.24 8.97 1xkdA1 VAL 281 HA 0.04 0.32 1.06 -0.75 4.13 4.80 1xkdA1 VAL 281 HB 0.18 -0.10 0.10 -0.04 2.12 2.26 1xkdA1 VAL 281 HG13 -0.08 -0.02 -0.08 -0.04 0.97 0.74 1xkdA1 VAL 281 HG23 0.03 0.04 -0.16 -0.04 0.95 0.82 1xkdA1 ASN 282 H 0.07 0.68 0.32 -0.55 8.53 9.05 1xkdA1 ASN 282 HA 0.33 0.05 0.92 -0.75 4.76 5.30 1xkdA1 ASN 282 HB2 0.15 -0.08 0.22 -0.04 2.88 3.13 1xkdA1 ASN 282 HB3 0.12 0.01 -0.06 -0.04 2.79 2.82 1xkdA1 ASN 282 HD21 0.07 0.10 -0.09 -0.04 7.03 7.07 1xkdA1 ASN 282 HD22 0.07 -0.01 -0.04 -0.04 7.74 7.72 1xkdA1 ASP 283 H 0.20 0.31 0.24 -0.55 8.40 8.60 1xkdA1 ASP 283 HA 0.13 0.09 0.95 -0.75 4.63 5.04 1xkdA1 ASP 283 HB2 0.33 0.05 0.10 -0.04 2.71 3.15 1xkdA1 ASP 283 HB3 0.23 0.04 -0.21 -0.04 2.70 2.73 1xkdA1 ARG 284 H 0.08 0.71 0.31 -0.55 8.46 9.01 1xkdA1 ARG 284 HA 0.01 0.14 0.86 -0.75 4.34 4.61 1xkdA1 ARG 284 HB2 -0.09 -0.01 -0.04 -0.04 1.90 1.73 1xkdA1 ARG 284 HB3 -0.09 -0.02 -0.05 -0.04 1.80 1.60 1xkdA1 ARG 284 HG2 0.11 -0.06 -0.48 -0.04 1.67 1.19 1xkdA1 ARG 284 HG3 -0.05 0.07 -0.16 -0.04 1.67 1.48 1xkdA1 ARG 284 HD2 0.03 -0.05 -0.04 -0.04 3.22 3.12 1xkdA1 ARG 284 HD3 0.07 0.08 0.12 -0.04 3.22 3.44 1xkdA1 ILE 285 H -0.11 0.18 0.16 -0.55 8.25 7.93 1xkdA1 ILE 285 HA -0.55 0.34 0.84 -0.75 4.18 4.06 1xkdA1 ILE 285 HB -0.11 0.02 0.20 -0.04 1.89 1.97 1xkdA1 ILE 285 HG12 -0.17 -0.12 0.07 -0.04 1.49 1.23 1xkdA1 ILE 285 HG13 -0.12 0.04 0.03 -0.04 1.21 1.11 1xkdA1 ILE 285 HG23 -0.12 -0.06 0.10 -0.04 0.93 0.81 1xkdA1 ILE 285 HD13 -0.01 0.04 0.03 -0.04 0.88 0.90 1xkdA1 ALA 286 H -0.24 0.35 0.19 -0.55 8.40 8.16 1xkdA1 ALA 286 HA -0.14 0.12 0.13 -0.75 4.34 3.69 1xkdA1 ALA 286 HB3 -0.13 -0.01 -0.08 -0.04 1.41 1.15 1xkdA1 ASP 287 H -0.09 0.04 -0.10 -0.55 8.40 7.70 1xkdA1 ASP 287 HA -0.05 0.13 0.53 -0.75 4.63 4.49 1xkdA1 ASP 287 HB2 -0.04 0.10 0.02 -0.04 2.71 2.75 1xkdA1 ASP 287 HB3 -0.04 0.00 0.08 -0.04 2.70 2.70 1xkdA1 ASN 288 H -0.08 0.03 -0.12 -0.55 8.53 7.83 1xkdA1 ASN 288 HA -0.06 0.08 0.51 -0.75 4.76 4.54 1xkdA1 ASN 288 HB2 -0.04 -0.02 0.11 -0.04 2.88 2.89 1xkdA1 ASN 288 HB3 -0.07 0.01 0.13 -0.04 2.79 2.82 1xkdA1 ASN 288 HD21 0.00 0.08 -0.06 -0.04 7.03 7.02 1xkdA1 ASN 288 HD22 -0.02 -0.09 -0.01 -0.04 7.74 7.58 1xkdA1 MET 289 H -0.12 0.55 -0.26 -0.55 8.47 8.09 1xkdA1 MET 289 HA -0.24 0.04 0.29 -0.75 4.52 3.85 1xkdA1 MET 289 HB2 -0.15 -0.04 -0.18 -0.04 2.15 1.74 1xkdA1 MET 289 HB3 -0.13 0.12 -0.04 -0.04 2.03 1.93 1xkdA1 MET 289 HG2 -0.14 -0.04 -0.15 -0.04 2.63 2.25 1xkdA1 MET 289 HG3 -0.21 0.04 -0.24 -0.04 2.56 2.11 1xkdA1 MET 289 HE3 -0.67 0.02 -0.15 -0.04 2.10 1.25 1xkdA1 LEU 290 H -0.09 0.38 -0.27 -0.55 8.37 7.84 1xkdA1 LEU 290 HA -0.09 0.05 0.45 -0.75 4.35 4.01 1xkdA1 LEU 290 HB2 -0.05 0.15 0.17 -0.04 1.64 1.86 1xkdA1 LEU 290 HB3 -0.05 -0.01 -0.03 -0.04 1.64 1.51 1xkdA1 LEU 290 HG -0.04 0.04 0.02 -0.04 1.64 1.62 1xkdA1 LEU 290 HD13 0.02 -0.04 -0.04 -0.04 0.93 0.83 1xkdA1 LEU 290 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.74 1xkdA1 GLN 291 H -0.07 0.37 -0.09 -0.55 8.47 8.13 1xkdA1 GLN 291 HA -0.05 0.06 0.56 -0.75 4.36 4.17 1xkdA1 GLN 291 HB2 -0.04 -0.04 0.10 -0.04 2.15 2.13 1xkdA1 GLN 291 HB3 -0.05 0.07 0.17 -0.04 2.02 2.17 1xkdA1 GLN 291 HG2 -0.03 -0.02 -0.32 -0.04 2.40 1.99 1xkdA1 GLN 291 HG3 -0.02 -0.00 0.02 -0.04 2.39 2.35 1xkdA1 GLN 291 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 1xkdA1 GLN 291 HE22 -0.02 0.03 -0.03 -0.04 7.69 7.63 1xkdA1 GLN 292 H -0.13 0.66 -0.10 -0.55 8.47 8.36 1xkdA1 GLN 292 HA -0.07 -0.03 0.23 -0.75 4.36 3.74 1xkdA1 GLN 292 HB2 -0.35 0.04 0.07 -0.04 2.15 1.87 1xkdA1 GLN 292 HB3 -0.26 0.05 -0.13 -0.04 2.02 1.65 1xkdA1 GLN 292 HG2 -0.06 0.05 -0.09 -0.04 2.40 2.26 1xkdA1 GLN 292 HG3 -0.02 -0.06 -0.12 -0.04 2.39 2.16 1xkdA1 GLN 292 HE21 0.01 0.03 -0.07 -0.04 6.97 6.90 1xkdA1 GLN 292 HE22 -0.01 -0.05 -0.08 -0.04 7.69 7.51 1xkdA1 ILE 293 H -0.19 0.48 -0.24 -0.55 8.25 7.75 1xkdA1 ILE 293 HA -0.08 0.09 0.34 -0.75 4.18 3.78 1xkdA1 ILE 293 HB -0.06 0.01 -0.00 -0.04 1.89 1.80 1xkdA1 ILE 293 HG12 -0.12 0.05 0.07 -0.04 1.49 1.45 1xkdA1 ILE 293 HG13 -0.10 0.06 -0.22 -0.04 1.21 0.91 1xkdA1 ILE 293 HG23 -0.19 0.03 -0.06 -0.04 0.93 0.67 1xkdA1 ILE 293 HD13 -0.07 -0.03 -0.12 -0.04 0.88 0.62 1xkdA1 ILE 294 H -0.08 0.25 -0.48 -0.55 8.25 7.39 1xkdA1 ILE 294 HA -0.11 0.11 0.68 -0.75 4.18 4.11 1xkdA1 ILE 294 HB -0.05 0.09 0.15 -0.04 1.89 2.04 1xkdA1 ILE 294 HG12 -0.22 -0.03 -0.03 -0.04 1.49 1.17 1xkdA1 ILE 294 HG13 -0.14 -0.02 -0.13 -0.04 1.21 0.88 1xkdA1 ILE 294 HG23 -0.02 -0.03 -0.11 -0.04 0.93 0.74 1xkdA1 ILE 294 HD13 -0.08 0.00 -0.04 -0.04 0.88 0.72 1xkdA1 THR 295 H -0.03 0.50 0.07 -0.55 8.28 8.28 1xkdA1 THR 295 HA 0.15 0.12 0.71 -0.75 4.39 4.62 1xkdA1 THR 295 HB 0.03 -0.03 0.01 -0.04 4.32 4.29 1xkdA1 THR 295 HG23 0.03 -0.01 -0.03 -0.04 1.22 1.18 1xkdA1 ARG 296 H -0.20 0.60 -0.09 -0.55 8.46 8.22 1xkdA1 ARG 296 HA -1.80 0.17 0.83 -0.75 4.34 2.78 1xkdA1 ARG 296 HB2 -0.21 -0.07 0.00 -0.04 1.90 1.58 1xkdA1 ARG 296 HB3 -0.47 -0.07 0.20 -0.04 1.80 1.41 1xkdA1 ARG 296 HG2 -0.40 -0.01 0.01 -0.04 1.67 1.22 1xkdA1 ARG 296 HG3 -0.27 0.13 -0.10 -0.04 1.67 1.39 1xkdA1 ARG 296 HD2 -0.05 -0.05 -0.09 -0.04 3.22 3.00 1xkdA1 ARG 296 HD3 -0.07 -0.03 -0.03 -0.04 3.22 3.04 1xkdA1 PRO 297 HA 0.01 -0.01 0.23 -0.51 4.44 4.15 1xkdA1 PRO 297 HB2 0.12 0.13 -0.23 -0.04 2.28 2.26 1xkdA1 PRO 297 HB3 0.13 0.24 0.07 -0.04 2.02 2.43 1xkdA1 PRO 297 HG2 0.19 -0.03 -0.06 -0.04 2.03 2.08 1xkdA1 PRO 297 HG3 0.27 0.02 -0.11 -0.04 2.03 2.17 1xkdA1 PRO 297 HD2 -0.79 0.13 -0.27 -0.04 3.68 2.71 1xkdA1 PRO 297 HD3 -0.03 0.15 -0.55 -0.04 3.65 3.17 1xkdA1 TRP 298 H -0.43 0.04 -0.30 -0.55 7.97 6.73 1xkdA1 TRP 298 HA -0.00 0.28 0.41 -0.75 4.62 4.55 1xkdA1 TRP 298 HB2 -0.06 0.01 0.07 -0.04 3.23 3.21 1xkdA1 TRP 298 HB3 -0.07 0.01 0.10 -0.04 3.23 3.22 1xkdA1 TRP 298 HD1 -0.09 0.02 -0.27 -0.04 7.22 6.84 1xkdA1 TRP 298 HE1 -0.08 -0.03 -0.05 -0.04 10.20 9.99 1xkdA1 TRP 298 HE3 -0.25 0.03 -0.02 -0.04 7.59 7.31 1xkdA1 TRP 298 HZ2 -0.12 -0.04 0.02 -0.04 7.44 7.25 1xkdA1 TRP 298 HZ3 -1.53 -0.02 -0.03 -0.04 7.13 5.51 1xkdA1 TRP 298 HH2 -0.44 0.01 0.06 -0.04 7.19 6.78 1xkdA1 ASP 299 H -0.56 0.41 -0.41 -0.55 8.40 7.29 1xkdA1 ASP 299 HA -0.14 0.12 0.64 -0.75 4.63 4.49 1xkdA1 ASP 299 HB2 -0.68 0.21 0.05 -0.04 2.71 2.25 1xkdA1 ASP 299 HB3 -0.87 -0.11 0.02 -0.04 2.70 1.70 1xkdA1 TYR 300 H -0.04 0.60 -0.22 -0.55 8.29 8.09 1xkdA1 TYR 300 HA -0.00 0.07 0.90 -0.75 4.56 4.77 1xkdA1 TYR 300 HB2 -0.04 0.10 -0.06 -0.04 3.06 3.02 1xkdA1 TYR 300 HB3 -0.02 -0.09 -0.16 -0.04 2.98 2.68 1xkdA1 TYR 300 HD2 -0.09 0.07 -0.20 -0.04 7.15 6.89 1xkdA1 TYR 300 HE2 -0.10 -0.03 -0.18 -0.04 6.85 6.50 1xkdA1 GLN 301 H 0.13 0.05 -0.02 -0.55 8.47 8.08 1xkdA1 GLN 301 HA 0.11 0.42 1.04 -0.75 4.36 5.17 1xkdA1 GLN 301 HB2 0.08 0.01 0.29 -0.04 2.15 2.49 1xkdA1 GLN 301 HB3 0.11 0.01 0.15 -0.04 2.02 2.25 1xkdA1 GLN 301 HG2 0.08 0.22 -0.00 -0.04 2.40 2.66 1xkdA1 GLN 301 HG3 0.05 -0.04 -0.48 -0.04 2.39 1.88 1xkdA1 GLN 301 HE21 0.04 0.01 0.03 -0.04 6.97 7.01 1xkdA1 GLN 301 HE22 0.04 0.12 -0.08 -0.04 7.69 7.73 1xkdA1 VAL 302 H 0.07 0.44 0.32 -0.55 8.24 8.51 1xkdA1 VAL 302 HA 0.05 0.25 0.89 -0.75 4.13 4.56 1xkdA1 VAL 302 HB -0.01 -0.01 0.31 -0.04 2.12 2.37 1xkdA1 VAL 302 HG13 -0.17 -0.00 -0.11 -0.04 0.97 0.65 1xkdA1 VAL 302 HG23 0.10 0.01 0.02 -0.04 0.95 1.05 1xkdA1 ILE 303 H 0.05 0.76 0.44 -0.55 8.25 8.95 1xkdA1 ILE 303 HA 0.03 0.18 0.97 -0.75 4.18 4.61 1xkdA1 ILE 303 HB 0.01 -0.01 0.07 -0.04 1.89 1.91 1xkdA1 ILE 303 HG12 -0.01 -0.04 -0.16 -0.04 1.49 1.24 1xkdA1 ILE 303 HG13 0.05 0.03 -0.53 -0.04 1.21 0.72 1xkdA1 ILE 303 HG23 -0.03 -0.03 -0.19 -0.04 0.93 0.64 1xkdA1 ILE 303 HD13 -0.03 0.00 -0.18 -0.04 0.88 0.63 1xkdA1 VAL 304 H 0.03 0.76 0.34 -0.55 8.24 8.83 1xkdA1 VAL 304 HA 0.13 0.32 1.03 -0.75 4.13 4.85 1xkdA1 VAL 304 HB 0.05 -0.05 0.05 -0.04 2.12 2.13 1xkdA1 VAL 304 HG13 0.18 -0.02 -0.13 -0.04 0.97 0.96 1xkdA1 VAL 304 HG23 -0.08 0.02 -0.16 -0.04 0.95 0.68 1xkdA1 ALA 305 H 0.12 0.74 0.40 -0.55 8.40 9.11 1xkdA1 ALA 305 HA -0.18 0.20 0.99 -0.75 4.34 4.59 1xkdA1 ALA 305 HB3 -0.11 -0.03 -0.13 -0.04 1.41 1.10 1xkdA1 PRO 306 HA -0.22 0.12 0.71 -0.51 4.44 4.55 1xkdA1 PRO 306 HB2 -0.31 -0.12 0.05 -0.04 2.28 1.86 1xkdA1 PRO 306 HB3 -0.50 0.06 0.16 -0.04 2.02 1.70 1xkdA1 PRO 306 HG2 -0.39 -0.12 0.12 -0.04 2.03 1.60 1xkdA1 PRO 306 HG3 -0.58 -0.01 0.16 -0.04 2.03 1.56 1xkdA1 PRO 306 HD2 -0.49 0.35 0.41 -0.04 3.68 3.91 1xkdA1 PRO 306 HD3 -1.89 0.17 0.20 -0.04 3.65 2.09 1xkdA1 ASN 307 H -0.16 0.07 0.13 -0.55 8.53 8.01 1xkdA1 ASN 307 HA -0.17 0.35 0.30 -0.75 4.76 4.48 1xkdA1 ASN 307 HB2 -0.16 -0.10 0.06 -0.04 2.88 2.63 1xkdA1 ASN 307 HB3 -0.53 -0.19 0.10 -0.04 2.79 2.13 1xkdA1 ASN 307 HD21 0.09 0.13 -0.30 -0.04 7.03 6.91 1xkdA1 ASN 307 HD22 -0.00 0.32 -0.15 -0.04 7.74 7.86 1xkdA1 LEU 308 H -0.47 -0.02 -0.05 -0.55 8.37 7.28 1xkdA1 LEU 308 HA -0.67 0.18 0.34 -0.75 4.35 3.44 1xkdA1 LEU 308 HB2 -0.49 -0.01 0.09 -0.04 1.64 1.18 1xkdA1 LEU 308 HB3 -0.38 -0.11 0.10 -0.04 1.64 1.21 1xkdA1 LEU 308 HG -0.67 0.05 -0.02 -0.04 1.64 0.97 1xkdA1 LEU 308 HD13 -0.05 0.02 -0.03 -0.04 0.93 0.83 1xkdA1 LEU 308 HD23 -0.64 0.01 -0.26 -0.04 0.89 -0.04 1xkdA1 ASN 309 H -0.33 0.00 -0.12 -0.55 8.53 7.54 1xkdA1 ASN 309 HA -0.27 0.04 0.39 -0.75 4.76 4.16 1xkdA1 ASN 309 HB2 -0.25 0.08 0.07 -0.04 2.88 2.73 1xkdA1 ASN 309 HB3 -0.17 0.07 -0.09 -0.04 2.79 2.56 1xkdA1 ASN 309 HD21 -0.16 -0.24 0.00 -0.04 7.03 6.59 1xkdA1 ASN 309 HD22 -0.22 0.36 -0.02 -0.04 7.74 7.82 1xkdA1 GLY 310 H -0.19 0.60 -0.29 -0.55 8.43 8.00 1xkdA1 GLY 310 HA2 -0.07 0.02 0.33 -0.51 4.01 3.78 1xkdA1 GLY 310 HA3 -0.08 0.12 0.16 -0.51 4.01 3.69 1xkdA1 ASP 311 H -0.10 0.49 -0.14 -0.55 8.40 8.11 1xkdA1 ASP 311 HA 0.06 0.06 0.40 -0.75 4.63 4.39 1xkdA1 ASP 311 HB2 0.11 0.07 0.12 -0.04 2.71 2.97 1xkdA1 ASP 311 HB3 0.13 0.08 0.19 -0.04 2.70 3.07 1xkdA1 TYR 312 H 0.12 0.50 -0.11 -0.55 8.29 8.24 1xkdA1 TYR 312 HA -0.02 0.03 0.30 -0.75 4.56 4.12 1xkdA1 TYR 312 HB2 -0.05 0.04 0.12 -0.04 3.06 3.12 1xkdA1 TYR 312 HB3 -0.04 -0.02 -0.02 -0.04 2.98 2.86 1xkdA1 TYR 312 HD2 -0.01 -0.04 -0.08 -0.04 7.15 6.98 1xkdA1 TYR 312 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.79 1xkdA1 ILE 313 H 0.04 0.54 -0.17 -0.55 8.25 8.10 1xkdA1 ILE 313 HA -0.00 0.01 0.18 -0.75 4.18 3.62 1xkdA1 ILE 313 HB -0.04 -0.03 0.01 -0.04 1.89 1.79 1xkdA1 ILE 313 HG12 -0.07 0.01 -0.15 -0.04 1.49 1.23 1xkdA1 ILE 313 HG13 -0.05 0.01 -0.10 -0.04 1.21 1.04 1xkdA1 ILE 313 HG23 -0.04 0.02 -0.07 -0.04 0.93 0.80 1xkdA1 ILE 313 HD13 -0.09 -0.00 -0.19 -0.04 0.88 0.56 1xkdA1 SER 314 H 0.00 0.51 -0.12 -0.55 8.46 8.30 1xkdA1 SER 314 HA -0.01 0.07 0.46 -0.75 4.49 4.26 1xkdA1 SER 314 HB2 -0.02 0.03 0.02 -0.04 3.95 3.94 1xkdA1 SER 314 HB3 -0.03 -0.01 0.08 -0.04 3.93 3.93 1xkdA1 ASP 315 H 0.02 0.41 -0.22 -0.55 8.40 8.06 1xkdA1 ASP 315 HA 0.00 0.04 0.48 -0.75 4.63 4.39 1xkdA1 ASP 315 HB2 0.00 0.15 0.12 -0.04 2.71 2.95 1xkdA1 ASP 315 HB3 -0.02 -0.06 -0.06 -0.04 2.70 2.52 1xkdA1 ALA 316 H -0.02 0.55 -0.08 -0.55 8.40 8.30 1xkdA1 ALA 316 HA -0.05 -0.01 0.49 -0.75 4.34 4.03 1xkdA1 ALA 316 HB3 -0.05 0.02 0.06 -0.04 1.41 1.40 1xkdA1 ALA 317 H -0.02 0.60 -0.16 -0.55 8.40 8.27 1xkdA1 ALA 317 HA -0.03 0.04 0.37 -0.75 4.34 3.97 1xkdA1 ALA 317 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 1xkdA1 SER 318 H 0.01 0.56 -0.16 -0.55 8.46 8.32 1xkdA1 SER 318 HA 0.05 0.06 0.38 -0.75 4.49 4.22 1xkdA1 SER 318 HB2 0.02 0.10 0.08 -0.04 3.95 4.10 1xkdA1 SER 318 HB3 0.04 -0.15 -0.21 -0.04 3.93 3.57 1xkdA1 ALA 319 H -0.01 0.51 -0.28 -0.55 8.40 8.07 1xkdA1 ALA 319 HA 0.01 -0.08 0.57 -0.75 4.34 4.08 1xkdA1 ALA 319 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 1xkdA1 LEU 320 H -0.04 0.49 -0.19 -0.55 8.37 8.09 1xkdA1 LEU 320 HA -0.07 -0.03 0.36 -0.75 4.35 3.85 1xkdA1 LEU 320 HB2 -0.03 0.24 0.13 -0.04 1.64 1.94 1xkdA1 LEU 320 HB3 -0.15 -0.08 0.03 -0.04 1.64 1.40 1xkdA1 LEU 320 HG -0.15 0.18 0.06 -0.04 1.64 1.69 1xkdA1 LEU 320 HD13 -0.22 -0.00 -0.13 -0.04 0.93 0.54 1xkdA1 LEU 320 HD23 -0.53 -0.04 -0.03 -0.04 0.89 0.26 1xkdA1 VAL 321 H 0.06 0.25 -0.53 -0.55 8.24 7.46 1xkdA1 VAL 321 HA 0.13 0.08 0.36 -0.75 4.13 3.94 1xkdA1 VAL 321 HB 0.10 0.15 0.03 -0.04 2.12 2.36 1xkdA1 VAL 321 HG13 0.15 -0.03 -0.02 -0.04 0.97 1.03 1xkdA1 VAL 321 HG23 0.17 -0.02 -0.18 -0.04 0.95 0.88 1xkdA1 GLY 322 H 0.06 0.35 -0.31 -0.55 8.43 7.98 1xkdA1 GLY 322 HA2 0.04 -0.03 0.39 -0.51 4.01 3.89 1xkdA1 GLY 322 HA3 0.09 0.29 0.56 -0.51 4.01 4.44 1xkdA1 GLY 323 H 0.09 0.51 -0.11 -0.55 8.43 8.36 1xkdA1 GLY 323 HA2 0.10 0.14 0.51 -0.51 4.01 4.24 1xkdA1 GLY 323 HA3 0.12 0.11 0.21 -0.51 4.01 3.94 1xkdA1 ILE 324 H 0.04 0.20 -0.28 -0.55 8.25 7.67 1xkdA1 ILE 324 HA 0.04 0.10 0.25 -0.75 4.18 3.82 1xkdA1 ILE 324 HB 0.02 -0.01 0.06 -0.04 1.89 1.93 1xkdA1 ILE 324 HG12 0.01 0.03 -0.10 -0.04 1.49 1.39 1xkdA1 ILE 324 HG13 0.02 0.04 -0.17 -0.04 1.21 1.06 1xkdA1 ILE 324 HG23 0.02 -0.00 -0.12 -0.04 0.93 0.79 1xkdA1 ILE 324 HD13 0.00 0.01 0.00 -0.04 0.88 0.85 1xkdA1 GLY 325 H 0.02 0.18 -0.07 -0.55 8.43 8.01 1xkdA1 GLY 325 HA2 0.02 0.07 0.61 -0.51 4.01 4.20 1xkdA1 GLY 325 HA3 -0.03 -0.01 0.32 -0.51 4.01 3.79 1xkdA1 MET 326 H 0.05 0.39 -0.72 -0.55 8.47 7.64 1xkdA1 MET 326 HA 0.04 -0.01 0.70 -0.75 4.52 4.50 1xkdA1 MET 326 HB2 0.07 0.12 -0.01 -0.04 2.15 2.29 1xkdA1 MET 326 HB3 0.01 -0.01 0.03 -0.04 2.03 2.02 1xkdA1 MET 326 HG2 -0.03 -0.11 -0.17 -0.04 2.63 2.27 1xkdA1 MET 326 HG3 0.01 -0.05 -0.17 -0.04 2.56 2.31 1xkdA1 MET 326 HE3 -0.08 -0.01 -0.04 -0.04 2.10 1.93 1xkdA1 ALA 327 H 0.07 0.21 -0.04 -0.55 8.40 8.09 1xkdA1 ALA 327 HA 0.08 0.07 0.50 -0.75 4.34 4.23 1xkdA1 ALA 327 HB3 0.04 0.02 0.13 -0.04 1.41 1.56 1xkdA1 ALA 328 H 0.07 0.20 0.27 -0.55 8.40 8.39 1xkdA1 ALA 328 HA 0.00 0.06 0.75 -0.75 4.34 4.40 1xkdA1 ALA 328 HB3 0.06 -0.00 -0.10 -0.04 1.41 1.32 1xkdA1 GLY 329 H -0.02 0.24 0.23 -0.55 8.43 8.34 1xkdA1 GLY 329 HA2 -0.06 0.27 0.78 -0.51 4.01 4.49 1xkdA1 GLY 329 HA3 -0.06 -0.01 0.35 -0.51 4.01 3.78 1xkdA1 MET 330 H -0.12 0.49 0.36 -0.55 8.47 8.65 1xkdA1 MET 330 HA -0.09 0.20 0.97 -0.75 4.52 4.86 1xkdA1 MET 330 HB2 -0.03 0.01 -0.32 -0.04 2.15 1.77 1xkdA1 MET 330 HB3 -0.12 -0.03 -0.04 -0.04 2.03 1.80 1xkdA1 MET 330 HG2 -0.20 0.03 -0.32 -0.04 2.63 2.10 1xkdA1 MET 330 HG3 -0.11 -0.02 -0.38 -0.04 2.56 2.00 1xkdA1 MET 330 HE3 0.05 -0.00 -0.17 -0.04 2.10 1.94 1xkdA1 ASN 331 H -0.12 0.69 0.34 -0.55 8.53 8.89 1xkdA1 ASN 331 HA -0.18 0.31 1.08 -0.75 4.76 5.22 1xkdA1 ASN 331 HB2 -0.10 -0.04 0.14 -0.04 2.88 2.84 1xkdA1 ASN 331 HB3 -0.12 0.08 -0.01 -0.04 2.79 2.70 1xkdA1 ASN 331 HD21 -0.06 -0.03 -0.12 -0.04 7.03 6.78 1xkdA1 ASN 331 HD22 -0.07 0.02 -0.06 -0.04 7.74 7.60 1xkdA1 MET 332 H -0.26 0.71 0.27 -0.55 8.47 8.64 1xkdA1 MET 332 HA -0.31 0.29 1.13 -0.75 4.52 4.87 1xkdA1 MET 332 HB2 -0.29 -0.05 -0.12 -0.04 2.15 1.65 1xkdA1 MET 332 HB3 -0.24 -0.10 0.07 -0.04 2.03 1.72 1xkdA1 MET 332 HG2 -0.20 0.29 -0.01 -0.04 2.63 2.67 1xkdA1 MET 332 HG3 -0.39 0.04 0.00 -0.04 2.56 2.17 1xkdA1 MET 332 HE3 0.26 -0.01 -0.09 -0.04 2.10 2.22 1xkdA1 GLY 333 H -0.24 0.75 0.24 -0.55 8.43 8.64 1xkdA1 GLY 333 HA2 -0.75 -0.05 0.88 -0.51 4.01 3.58 1xkdA1 GLY 333 HA3 -0.13 0.20 0.48 -0.51 4.01 4.04 1xkdA1 ASP 334 H 0.16 0.14 0.18 -0.55 8.40 8.33 1xkdA1 ASP 334 HA 0.13 0.07 0.46 -0.75 4.63 4.53 1xkdA1 ASP 334 HB2 0.14 -0.01 0.21 -0.04 2.71 3.01 1xkdA1 ASP 334 HB3 0.23 0.07 0.06 -0.04 2.70 3.02 1xkdA1 GLY 335 H -0.19 0.07 0.02 -0.55 8.43 7.78 1xkdA1 GLY 335 HA2 -1.19 0.33 0.96 -0.51 4.01 3.59 1xkdA1 GLY 335 HA3 -1.30 -0.01 0.35 -0.51 4.01 2.54 1xkdA1 ILE 336 H -0.08 0.33 -0.43 -0.55 8.25 7.52 1xkdA1 ILE 336 HA 0.01 0.49 0.78 -0.75 4.18 4.70 1xkdA1 ILE 336 HB -0.03 0.06 -0.39 -0.04 1.89 1.48 1xkdA1 ILE 336 HG12 -0.07 -0.10 -0.36 -0.04 1.49 0.92 1xkdA1 ILE 336 HG13 -0.04 0.17 -0.13 -0.04 1.21 1.17 1xkdA1 ILE 336 HG23 -0.07 -0.07 -0.14 -0.04 0.93 0.61 1xkdA1 ILE 336 HD13 -0.00 0.00 -0.22 -0.04 0.88 0.61 1xkdA1 ALA 337 H -0.11 0.76 0.34 -0.55 8.40 8.84 1xkdA1 ALA 337 HA -0.30 0.22 0.90 -0.75 4.34 4.40 1xkdA1 ALA 337 HB3 -0.86 0.00 -0.08 -0.04 1.41 0.43 1xkdA1 VAL 338 H -0.17 0.66 0.28 -0.55 8.24 8.46 1xkdA1 VAL 338 HA -0.05 0.29 0.99 -0.75 4.13 4.61 1xkdA1 VAL 338 HB -0.08 -0.06 0.11 -0.04 2.12 2.06 1xkdA1 VAL 338 HG13 -0.04 -0.02 -0.27 -0.04 0.97 0.61 1xkdA1 VAL 338 HG23 -0.06 -0.01 -0.26 -0.04 0.95 0.58 1xkdA1 ALA 339 H -0.01 0.63 0.37 -0.55 8.40 8.85 1xkdA1 ALA 339 HA -0.04 0.16 1.16 -0.75 4.34 4.86 1xkdA1 ALA 339 HB3 0.02 -0.04 0.12 -0.04 1.41 1.47 1xkdA1 GLU 340 H -0.04 0.76 0.33 -0.55 8.60 9.11 1xkdA1 GLU 340 HA -0.04 0.13 0.57 -0.75 4.29 4.21 1xkdA1 GLU 340 HB2 -0.06 0.04 -0.05 -0.04 2.09 1.98 1xkdA1 GLU 340 HB3 -0.04 -0.01 -0.30 -0.04 1.99 1.60 1xkdA1 GLU 340 HG2 -0.06 -0.08 -0.22 -0.04 2.34 1.94 1xkdA1 GLU 340 HG3 -0.07 0.26 -0.36 -0.04 2.34 2.12 1xkdA1 PRO 341 HA -0.10 0.12 0.58 -0.51 4.44 4.54 1xkdA1 PRO 341 HB2 -0.84 -0.07 -0.03 -0.04 2.28 1.30 1xkdA1 PRO 341 HB3 -0.21 -0.11 -0.11 -0.04 2.02 1.55 1xkdA1 PRO 341 HG2 -0.50 0.09 -0.01 -0.04 2.03 1.57 1xkdA1 PRO 341 HG3 -0.26 -0.09 0.01 -0.04 2.03 1.65 1xkdA1 PRO 341 HD2 -0.12 0.19 0.19 -0.04 3.68 3.91 1xkdA1 PRO 341 HD3 -0.08 0.10 0.17 -0.04 3.65 3.79 1xkdA1 VAL 342 H -0.06 0.60 0.17 -0.55 8.24 8.39 1xkdA1 VAL 342 HA -0.05 0.06 0.54 -0.75 4.13 3.93 1xkdA1 VAL 342 HB 0.01 0.02 0.13 -0.04 2.12 2.24 1xkdA1 VAL 342 HG13 0.01 -0.04 -0.11 -0.04 0.97 0.79 1xkdA1 VAL 342 HG23 -0.01 0.02 -0.15 -0.04 0.95 0.76 1xkdA1 HIS 343 H -0.05 0.07 -0.06 -0.55 8.41 7.82 1xkdA1 HIS 343 HA -0.00 0.00 0.26 -0.75 4.63 4.14 1xkdA1 HIS 343 HB2 -0.01 -0.15 0.13 -0.04 3.26 3.20 1xkdA1 HIS 343 HB3 -0.01 0.07 0.14 -0.04 3.20 3.35 1xkdA1 HIS 343 HD2 -0.02 0.14 0.05 -0.04 6.97 7.09 1xkdA1 HIS 343 HE1 -0.01 -0.08 -0.06 -0.04 7.75 7.55 1xkdA1 GLY 344 H 0.14 -0.00 0.12 -0.55 8.43 8.13 1xkdA1 GLY 344 HA2 0.05 0.27 0.70 -0.51 4.01 4.52 1xkdA1 GLY 344 HA3 0.06 -0.06 0.41 -0.51 4.01 3.91 1xkdA1 THR 345 H 0.05 0.16 0.10 -0.55 8.28 8.04 1xkdA1 THR 345 HA 0.08 0.22 0.22 -0.75 4.39 4.16 1xkdA1 THR 345 HB 0.02 -0.09 -0.15 -0.04 4.32 4.07 1xkdA1 THR 345 HG23 0.03 0.04 -0.35 -0.04 1.22 0.89 1xkdA1 ALA 346 H 0.06 0.05 -0.40 -0.55 8.40 7.56 1xkdA1 ALA 346 HA 0.08 0.06 0.31 -0.75 4.34 4.03 1xkdA1 ALA 346 HB3 0.06 0.03 0.06 -0.04 1.41 1.52 1xkdA1 PRO 347 HA -0.00 0.05 0.26 -0.51 4.44 4.24 1xkdA1 PRO 347 HB2 -0.03 0.12 -0.01 -0.04 2.28 2.32 1xkdA1 PRO 347 HB3 -0.02 0.00 0.09 -0.04 2.02 2.05 1xkdA1 PRO 347 HG2 -0.01 0.06 0.05 -0.04 2.03 2.09 1xkdA1 PRO 347 HG3 -0.00 0.08 0.04 -0.04 2.03 2.11 1xkdA1 PRO 347 HD2 0.03 0.09 0.11 -0.04 3.68 3.87 1xkdA1 PRO 347 HD3 0.02 0.01 -0.07 -0.04 3.65 3.57 1xkdA1 LYS 348 H -0.03 0.08 -0.27 -0.55 8.42 7.64 1xkdA1 LYS 348 HA -0.11 0.21 0.57 -0.75 4.32 4.22 1xkdA1 LYS 348 HB2 -0.25 0.07 0.13 -0.04 1.87 1.78 1xkdA1 LYS 348 HB3 -0.13 -0.00 0.06 -0.04 1.79 1.68 1xkdA1 LYS 348 HG2 -0.13 -0.10 -0.01 -0.04 1.46 1.18 1xkdA1 LYS 348 HG3 -0.70 0.03 -0.14 -0.04 1.46 0.61 1xkdA1 LYS 348 HD2 -0.17 0.02 -0.03 -0.04 1.69 1.47 1xkdA1 LYS 348 HD3 -0.22 0.04 -0.01 -0.04 1.68 1.46 1xkdA1 LYS 348 HE2 -0.07 -0.05 -0.00 -0.04 2.99 2.82 1xkdA1 LYS 348 HE3 -0.05 0.00 -0.01 -0.04 2.99 2.90 1xkdA1 TYR 349 H 0.07 0.44 -0.12 -0.55 8.29 8.14 1xkdA1 TYR 349 HA -0.03 0.22 0.79 -0.75 4.56 4.78 1xkdA1 TYR 349 HB2 -0.05 0.14 0.14 -0.04 3.06 3.25 1xkdA1 TYR 349 HB3 -0.05 -0.22 0.13 -0.04 2.98 2.81 1xkdA1 TYR 349 HD2 -0.05 -0.04 -0.01 -0.04 7.15 7.01 1xkdA1 TYR 349 HE2 -0.05 0.03 -0.05 -0.04 6.85 6.75 1xkdA1 ALA 350 H 0.02 0.32 -0.27 -0.55 8.40 7.92 1xkdA1 ALA 350 HA 0.03 -0.11 0.09 -0.75 4.34 3.60 1xkdA1 ALA 350 HB3 -0.01 0.05 0.05 -0.04 1.41 1.45 1xkdA1 GLY 351 H 0.02 0.06 0.20 -0.55 8.43 8.16 1xkdA1 GLY 351 HA2 0.01 -0.02 0.38 -0.51 4.01 3.88 1xkdA1 GLY 351 HA3 0.00 0.16 0.49 -0.51 4.01 4.15 1xkdA1 LYS 352 H 0.03 0.46 -0.16 -0.55 8.42 8.19 1xkdA1 LYS 352 HA 0.01 0.23 0.56 -0.75 4.32 4.37 1xkdA1 LYS 352 HB2 0.06 0.14 0.08 -0.04 1.87 2.11 1xkdA1 LYS 352 HB3 0.04 -0.04 0.08 -0.04 1.79 1.83 1xkdA1 LYS 352 HG2 -0.01 -0.00 -0.03 -0.04 1.46 1.38 1xkdA1 LYS 352 HG3 -0.01 0.10 -0.26 -0.04 1.46 1.25 1xkdA1 LYS 352 HD2 -0.07 0.09 0.06 -0.04 1.69 1.73 1xkdA1 LYS 352 HD3 -0.05 -0.08 0.03 -0.04 1.68 1.55 1xkdA1 LYS 352 HE2 -0.05 -0.06 0.01 -0.04 2.99 2.85 1xkdA1 LYS 352 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.86 1xkdA1 ASP 353 H 0.02 0.02 -0.12 -0.55 8.40 7.77 1xkdA1 ASP 353 HA 0.01 -0.04 0.34 -0.75 4.63 4.19 1xkdA1 ASP 353 HB2 0.01 0.09 -0.14 -0.04 2.71 2.63 1xkdA1 ASP 353 HB3 0.01 0.23 0.29 -0.04 2.70 3.18 1xkdA1 LEU 354 H 0.04 -0.04 -0.03 -0.55 8.37 7.78 1xkdA1 LEU 354 HA -0.01 0.22 0.98 -0.75 4.35 4.79 1xkdA1 LEU 354 HB2 0.15 -0.02 -0.01 -0.04 1.64 1.72 1xkdA1 LEU 354 HB3 0.13 -0.04 -0.05 -0.04 1.64 1.64 1xkdA1 LEU 354 HG 0.07 -0.03 0.02 -0.04 1.64 1.66 1xkdA1 LEU 354 HD13 0.02 0.06 -0.09 -0.04 0.93 0.88 1xkdA1 LEU 354 HD23 0.09 0.02 -0.01 -0.04 0.89 0.94 1xkdA1 ILE 355 H -0.03 -0.10 0.13 -0.55 8.25 7.70 1xkdA1 ILE 355 HA -0.33 0.04 0.34 -0.75 4.18 3.48 1xkdA1 ILE 355 HB -0.07 -0.02 0.12 -0.04 1.89 1.87 1xkdA1 ILE 355 HG12 -0.15 0.02 -0.03 -0.04 1.49 1.29 1xkdA1 ILE 355 HG13 -0.22 0.16 -0.05 -0.04 1.21 1.05 1xkdA1 ILE 355 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.75 1xkdA1 ILE 355 HD13 -0.37 0.00 0.07 -0.04 0.88 0.54 1xkdA1 ASN 356 H -0.27 0.12 0.18 -0.55 8.53 8.02 1xkdA1 ASN 356 HA -0.21 0.21 0.82 -0.75 4.76 4.82 1xkdA1 ASN 356 HB2 -0.23 -0.04 0.13 -0.04 2.88 2.70 1xkdA1 ASN 356 HB3 -0.18 0.06 0.19 -0.04 2.79 2.82 1xkdA1 ASN 356 HD21 -0.18 0.11 -0.02 -0.04 7.03 6.91 1xkdA1 ASN 356 HD22 -0.16 -0.00 -0.03 -0.04 7.74 7.51 1xkdA1 PRO 357 HA 0.04 0.10 0.56 -0.51 4.44 4.63 1xkdA1 PRO 357 HB2 0.06 0.05 0.08 -0.04 2.28 2.43 1xkdA1 PRO 357 HB3 0.04 0.01 0.03 -0.04 2.02 2.05 1xkdA1 PRO 357 HG2 0.32 0.09 -0.06 -0.04 2.03 2.33 1xkdA1 PRO 357 HG3 0.17 0.08 0.04 -0.04 2.03 2.28 1xkdA1 PRO 357 HD2 -0.11 0.08 0.21 -0.04 3.68 3.82 1xkdA1 PRO 357 HD3 -0.03 0.37 0.31 -0.04 3.65 4.26 1xkdA1 SER 358 H 0.01 0.09 -0.33 -0.55 8.46 7.68 1xkdA1 SER 358 HA 0.08 0.09 0.33 -0.75 4.49 4.23 1xkdA1 SER 358 HB2 -0.04 -0.03 0.05 -0.04 3.95 3.90 1xkdA1 SER 358 HB3 -0.05 0.13 -0.00 -0.04 3.93 3.96 1xkdA1 ALA 359 H 0.06 0.16 -0.16 -0.55 8.40 7.91 1xkdA1 ALA 359 HA 0.03 0.30 0.19 -0.75 4.34 4.11 1xkdA1 ALA 359 HB3 0.14 0.03 -0.09 -0.04 1.41 1.45 1xkdA1 GLU 360 H 0.08 0.09 -0.27 -0.55 8.60 7.96 1xkdA1 GLU 360 HA -0.00 0.09 0.50 -0.75 4.29 4.13 1xkdA1 GLU 360 HB2 0.05 -0.06 0.04 -0.04 2.09 2.08 1xkdA1 GLU 360 HB3 0.03 0.13 0.05 -0.04 1.99 2.16 1xkdA1 GLU 360 HG2 -0.01 -0.03 -0.51 -0.04 2.34 1.74 1xkdA1 GLU 360 HG3 -0.01 -0.02 -0.13 -0.04 2.34 2.14 1xkdA1 ILE 361 H 0.03 0.53 -0.04 -0.55 8.25 8.22 1xkdA1 ILE 361 HA 0.02 0.01 0.50 -0.75 4.18 3.96 1xkdA1 ILE 361 HB 0.02 0.06 0.13 -0.04 1.89 2.06 1xkdA1 ILE 361 HG12 -0.01 -0.03 -0.07 -0.04 1.49 1.34 1xkdA1 ILE 361 HG13 0.02 0.14 0.01 -0.04 1.21 1.34 1xkdA1 ILE 361 HG23 0.01 0.00 -0.11 -0.04 0.93 0.79 1xkdA1 ILE 361 HD13 0.02 -0.04 -0.19 -0.04 0.88 0.64 1xkdA1 LEU 362 H 0.01 0.66 -0.18 -0.55 8.37 8.32 1xkdA1 LEU 362 HA 0.05 0.02 0.38 -0.75 4.35 4.04 1xkdA1 LEU 362 HB2 -0.00 0.25 0.16 -0.04 1.64 2.01 1xkdA1 LEU 362 HB3 0.05 -0.04 -0.02 -0.04 1.64 1.60 1xkdA1 LEU 362 HG 0.05 -0.00 -0.02 -0.04 1.64 1.63 1xkdA1 LEU 362 HD13 -0.05 -0.02 -0.08 -0.04 0.93 0.75 1xkdA1 LEU 362 HD23 -0.38 0.03 -0.06 -0.04 0.89 0.45 1xkdA1 SER 363 H 0.03 0.46 -0.18 -0.55 8.46 8.22 1xkdA1 SER 363 HA 0.05 0.05 0.64 -0.75 4.49 4.47 1xkdA1 SER 363 HB2 0.02 0.09 0.06 -0.04 3.95 4.07 1xkdA1 SER 363 HB3 0.01 -0.00 0.01 -0.04 3.93 3.91 1xkdA1 ALA 364 H 0.06 0.55 -0.14 -0.55 8.40 8.33 1xkdA1 ALA 364 HA 0.14 0.01 0.44 -0.75 4.34 4.19 1xkdA1 ALA 364 HB3 0.14 0.04 0.08 -0.04 1.41 1.63 1xkdA1 SER 365 H 0.10 0.58 -0.11 -0.55 8.46 8.48 1xkdA1 SER 365 HA 0.13 -0.01 0.31 -0.75 4.49 4.16 1xkdA1 SER 365 HB2 0.10 0.04 0.04 -0.04 3.95 4.09 1xkdA1 SER 365 HB3 0.11 0.09 0.09 -0.04 3.93 4.18 1xkdA1 LEU 366 H 0.12 0.52 -0.31 -0.55 8.37 8.15 1xkdA1 LEU 366 HA 0.19 0.02 0.46 -0.75 4.35 4.27 1xkdA1 LEU 366 HB2 0.12 0.23 0.22 -0.04 1.64 2.17 1xkdA1 LEU 366 HB3 0.12 0.09 0.05 -0.04 1.64 1.86 1xkdA1 LEU 366 HG 0.17 -0.00 -0.06 -0.04 1.64 1.71 1xkdA1 LEU 366 HD13 0.04 -0.01 -0.22 -0.04 0.93 0.70 1xkdA1 LEU 366 HD23 0.46 -0.02 -0.09 -0.04 0.89 1.20 1xkdA1 LEU 367 H 0.11 0.64 -0.08 -0.55 8.37 8.50 1xkdA1 LEU 367 HA 0.14 0.01 0.36 -0.75 4.35 4.10 1xkdA1 LEU 367 HB2 0.10 0.14 0.19 -0.04 1.64 2.03 1xkdA1 LEU 367 HB3 0.10 0.04 0.04 -0.04 1.64 1.77 1xkdA1 LEU 367 HG 0.06 -0.03 -0.02 -0.04 1.64 1.60 1xkdA1 LEU 367 HD13 0.11 -0.03 -0.23 -0.04 0.93 0.74 1xkdA1 LEU 367 HD23 0.06 -0.00 -0.07 -0.04 0.89 0.84 1xkdA1 ILE 368 H 0.10 0.71 -0.07 -0.55 8.25 8.43 1xkdA1 ILE 368 HA -0.13 0.09 0.36 -0.75 4.18 3.74 1xkdA1 ILE 368 HB 0.12 0.05 0.04 -0.04 1.89 2.05 1xkdA1 ILE 368 HG12 -0.23 0.03 -0.08 -0.04 1.49 1.17 1xkdA1 ILE 368 HG13 -0.01 -0.06 -0.10 -0.04 1.21 1.00 1xkdA1 ILE 368 HG23 0.06 0.01 -0.19 -0.04 0.93 0.77 1xkdA1 ILE 368 HD13 0.17 -0.01 -0.08 -0.04 0.88 0.92 1xkdA1 GLY 369 H 0.12 0.43 -0.07 -0.55 8.43 8.36 1xkdA1 GLY 369 HA2 0.19 0.23 0.18 -0.51 4.01 4.10 1xkdA1 GLY 369 HA3 0.13 0.04 0.28 -0.51 4.01 3.95 1xkdA1 GLU 370 H 0.08 0.35 -0.26 -0.55 8.60 8.21 1xkdA1 GLU 370 HA -0.14 0.17 0.48 -0.75 4.29 4.04 1xkdA1 GLU 370 HB2 0.01 0.07 0.09 -0.04 2.09 2.22 1xkdA1 GLU 370 HB3 -0.51 -0.01 -0.01 -0.04 1.99 1.41 1xkdA1 GLU 370 HG2 0.03 0.01 -0.26 -0.04 2.34 2.08 1xkdA1 GLU 370 HG3 0.12 0.06 0.05 -0.04 2.34 2.52 1xkdA1 PHE 371 H 0.17 0.39 0.07 -0.55 8.34 8.43 1xkdA1 PHE 371 HA -0.06 0.08 0.35 -0.75 4.62 4.24 1xkdA1 PHE 371 HB2 0.11 -0.10 0.01 -0.04 3.15 3.14 1xkdA1 PHE 371 HB3 0.01 0.18 0.16 -0.04 3.06 3.37 1xkdA1 PHE 371 HD2 0.04 -0.01 -0.10 -0.04 7.28 7.17 1xkdA1 PHE 371 HE2 -0.02 0.05 -0.11 -0.04 7.38 7.25 1xkdA1 PHE 371 HZ -0.09 0.00 -0.34 -0.04 7.32 6.85 1xkdA1 MET 372 H -0.02 0.31 -0.10 -0.55 8.47 8.11 1xkdA1 MET 372 HA -0.34 0.15 0.74 -0.75 4.52 4.32 1xkdA1 MET 372 HB2 -0.35 0.04 0.16 -0.04 2.15 1.96 1xkdA1 MET 372 HB3 -0.60 -0.03 0.10 -0.04 2.03 1.46 1xkdA1 MET 372 HG2 -0.22 0.02 -0.05 -0.04 2.63 2.34 1xkdA1 MET 372 HG3 0.01 0.02 -0.14 -0.04 2.56 2.41 1xkdA1 MET 372 HE3 -0.61 0.01 -0.07 -0.04 2.10 1.39 1xkdA1 GLY 373 H -0.06 0.11 -0.76 -0.55 8.43 7.18 1xkdA1 GLY 373 HA2 0.00 0.09 0.21 -0.51 4.01 3.81 1xkdA1 GLY 373 HA3 0.05 0.05 0.35 -0.51 4.01 3.95 1xkdA1 TRP 374 H 0.21 0.48 -0.24 -0.55 7.97 7.87 1xkdA1 TRP 374 HA 0.08 0.10 0.64 -0.75 4.62 4.69 1xkdA1 TRP 374 HB2 0.09 0.07 -0.07 -0.04 3.23 3.29 1xkdA1 TRP 374 HB3 0.27 -0.18 0.02 -0.04 3.23 3.30 1xkdA1 TRP 374 HD1 -0.07 0.06 -0.45 -0.04 7.22 6.72 1xkdA1 TRP 374 HE1 -0.13 0.08 -0.08 -0.04 10.20 10.02 1xkdA1 TRP 374 HE3 0.16 -0.11 -0.09 -0.04 7.59 7.51 1xkdA1 TRP 374 HZ2 -0.13 0.24 -0.02 -0.04 7.44 7.49 1xkdA1 TRP 374 HZ3 0.01 -0.12 -0.14 -0.04 7.13 6.84 1xkdA1 TRP 374 HH2 -0.09 0.08 -0.14 -0.04 7.19 7.00 1xkdA1 ARG 375 H 0.19 0.45 0.10 -0.55 8.46 8.65 1xkdA1 ARG 375 HA 0.10 0.10 0.13 -0.75 4.34 3.92 1xkdA1 ARG 375 HB2 0.08 0.14 0.11 -0.04 1.90 2.19 1xkdA1 ARG 375 HB3 0.06 0.11 -0.09 -0.04 1.80 1.84 1xkdA1 ARG 375 HG2 0.03 -0.08 -0.04 -0.04 1.67 1.55 1xkdA1 ARG 375 HG3 0.03 0.04 -0.03 -0.04 1.67 1.67 1xkdA1 ARG 375 HD2 0.02 0.19 -0.12 -0.04 3.22 3.27 1xkdA1 ARG 375 HD3 0.02 -0.02 -0.10 -0.04 3.22 3.07 1xkdA1 GLU 376 H 0.14 0.11 -0.11 -0.55 8.60 8.19 1xkdA1 GLU 376 HA -0.01 0.16 0.34 -0.75 4.29 4.03 1xkdA1 GLU 376 HB2 -0.26 -0.02 0.01 -0.04 2.09 1.78 1xkdA1 GLU 376 HB3 -0.22 -0.01 0.02 -0.04 1.99 1.74 1xkdA1 GLU 376 HG2 -0.07 0.01 0.06 -0.04 2.34 2.30 1xkdA1 GLU 376 HG3 -0.01 0.29 0.15 -0.04 2.34 2.73 1xkdA1 VAL 377 H 0.15 0.33 -0.38 -0.55 8.24 7.80 1xkdA1 VAL 377 HA 0.03 0.03 0.36 -0.75 4.13 3.80 1xkdA1 VAL 377 HB 0.27 0.21 0.02 -0.04 2.12 2.59 1xkdA1 VAL 377 HG13 0.18 -0.03 -0.17 -0.04 0.97 0.92 1xkdA1 VAL 377 HG23 0.34 -0.01 -0.12 -0.04 0.95 1.12 1xkdA1 LYS 378 H 0.14 0.34 -0.08 -0.55 8.42 8.26 1xkdA1 LYS 378 HA 0.12 -0.07 0.52 -0.75 4.32 4.13 1xkdA1 LYS 378 HB2 0.12 -0.02 0.05 -0.04 1.87 1.98 1xkdA1 LYS 378 HB3 0.10 0.25 0.13 -0.04 1.79 2.23 1xkdA1 LYS 378 HG2 0.10 0.08 -0.22 -0.04 1.46 1.37 1xkdA1 LYS 378 HG3 0.13 -0.13 -0.15 -0.04 1.46 1.27 1xkdA1 LYS 378 HD2 0.15 -0.08 -0.12 -0.04 1.69 1.61 1xkdA1 LYS 378 HD3 0.11 0.01 -0.13 -0.04 1.68 1.62 1xkdA1 LYS 378 HE2 0.13 -0.02 -0.10 -0.04 2.99 2.95 1xkdA1 LYS 378 HE3 0.07 0.08 -0.10 -0.04 2.99 3.01 1xkdA1 SER 379 H 0.07 0.53 -0.10 -0.55 8.46 8.41 1xkdA1 SER 379 HA 0.09 0.00 0.31 -0.75 4.49 4.14 1xkdA1 SER 379 HB2 0.01 0.04 0.12 -0.04 3.95 4.08 1xkdA1 SER 379 HB3 0.03 0.10 0.05 -0.04 3.93 4.06 1xkdA1 ILE 380 H 0.03 0.61 -0.10 -0.55 8.25 8.24 1xkdA1 ILE 380 HA 0.09 0.04 0.44 -0.75 4.18 4.00 1xkdA1 ILE 380 HB -0.04 0.07 0.08 -0.04 1.89 1.96 1xkdA1 ILE 380 HG12 0.10 -0.06 0.01 -0.04 1.49 1.49 1xkdA1 ILE 380 HG13 -0.03 -0.05 0.05 -0.04 1.21 1.14 1xkdA1 ILE 380 HG23 0.02 0.02 -0.00 -0.04 0.93 0.92 1xkdA1 ILE 380 HD13 -0.05 0.03 -0.01 -0.04 0.88 0.82 1xkdA1 VAL 381 H 0.09 0.57 -0.16 -0.55 8.24 8.19 1xkdA1 VAL 381 HA 0.08 0.01 0.52 -0.75 4.13 3.99 1xkdA1 VAL 381 HB 0.09 0.15 0.16 -0.04 2.12 2.49 1xkdA1 VAL 381 HG13 0.04 -0.03 -0.19 -0.04 0.97 0.75 1xkdA1 VAL 381 HG23 0.08 0.01 -0.02 -0.04 0.95 0.98 1xkdA1 GLU 382 H 0.13 0.67 -0.02 -0.55 8.60 8.83 1xkdA1 GLU 382 HA 0.14 -0.06 0.46 -0.75 4.29 4.08 1xkdA1 GLU 382 HB2 0.17 0.17 0.08 -0.04 2.09 2.47 1xkdA1 GLU 382 HB3 0.29 -0.04 0.01 -0.04 1.99 2.20 1xkdA1 GLU 382 HG2 0.22 -0.14 -0.01 -0.04 2.34 2.37 1xkdA1 GLU 382 HG3 0.16 0.36 0.08 -0.04 2.34 2.91 1xkdA1 TYR 383 H 0.22 0.59 -0.18 -0.55 8.29 8.37 1xkdA1 TYR 383 HA 0.03 0.02 0.47 -0.75 4.56 4.33 1xkdA1 TYR 383 HB2 0.01 0.05 0.11 -0.04 3.06 3.19 1xkdA1 TYR 383 HB3 0.02 0.09 0.19 -0.04 2.98 3.24 1xkdA1 TYR 383 HD2 -0.00 0.08 -0.05 -0.04 7.15 7.13 1xkdA1 TYR 383 HE2 -0.03 0.09 -0.06 -0.04 6.85 6.80 1xkdA1 ALA 384 H 0.13 0.48 -0.27 -0.55 8.40 8.20 1xkdA1 ALA 384 HA -0.24 0.01 0.36 -0.75 4.34 3.72 1xkdA1 ALA 384 HB3 0.10 0.02 0.14 -0.04 1.41 1.63 1xkdA1 ILE 385 H 0.00 0.60 -0.05 -0.55 8.25 8.25 1xkdA1 ILE 385 HA 0.02 -0.03 0.46 -0.75 4.18 3.87 1xkdA1 ILE 385 HB -0.07 0.12 0.14 -0.04 1.89 2.05 1xkdA1 ILE 385 HG12 0.01 -0.12 0.02 -0.04 1.49 1.36 1xkdA1 ILE 385 HG13 -0.04 0.09 0.05 -0.04 1.21 1.26 1xkdA1 ILE 385 HG23 -0.14 -0.01 -0.10 -0.04 0.93 0.63 1xkdA1 ILE 385 HD13 -0.12 -0.02 -0.08 -0.04 0.88 0.62 1xkdA1 ARG 386 H 0.02 0.62 -0.10 -0.55 8.46 8.45 1xkdA1 ARG 386 HA 0.03 0.18 0.57 -0.75 4.34 4.37 1xkdA1 ARG 386 HB2 -0.04 0.11 0.13 -0.04 1.90 2.05 1xkdA1 ARG 386 HB3 -0.03 -0.06 0.00 -0.04 1.80 1.68 1xkdA1 ARG 386 HG2 0.11 -0.08 0.08 -0.04 1.67 1.74 1xkdA1 ARG 386 HG3 0.22 0.18 0.12 -0.04 1.67 2.14 1xkdA1 ARG 386 HD2 0.08 0.01 -0.06 -0.04 3.22 3.20 1xkdA1 ARG 386 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 1xkdA1 LYS 387 H -0.28 0.51 -0.21 -0.55 8.42 7.88 1xkdA1 LYS 387 HA -0.26 0.02 0.48 -0.75 4.32 3.82 1xkdA1 LYS 387 HB2 -0.85 0.13 0.13 -0.04 1.87 1.24 1xkdA1 LYS 387 HB3 -0.89 0.07 0.08 -0.04 1.79 1.00 1xkdA1 LYS 387 HG2 -0.76 -0.05 -0.04 -0.04 1.46 0.57 1xkdA1 LYS 387 HG3 -0.43 -0.03 0.05 -0.04 1.46 1.01 1xkdA1 LYS 387 HD2 -0.52 -0.00 -0.01 -0.04 1.69 1.12 1xkdA1 LYS 387 HD3 -1.35 0.01 -0.02 -0.04 1.68 0.28 1xkdA1 LYS 387 HE2 -0.18 0.01 -0.03 -0.04 2.99 2.74 1xkdA1 LYS 387 HE3 -0.60 -0.01 -0.04 -0.04 2.99 2.30 1xkdA1 ALA 388 H 0.02 0.53 -0.13 -0.55 8.40 8.28 1xkdA1 ALA 388 HA 0.32 -0.01 0.45 -0.75 4.34 4.35 1xkdA1 ALA 388 HB3 0.21 0.09 0.14 -0.04 1.41 1.81 1xkdA1 VAL 389 H 0.05 0.57 -0.12 -0.55 8.24 8.19 1xkdA1 VAL 389 HA 0.05 -0.06 0.35 -0.75 4.13 3.71 1xkdA1 VAL 389 HB 0.00 0.24 0.18 -0.04 2.12 2.50 1xkdA1 VAL 389 HG13 -0.01 -0.05 -0.34 -0.04 0.97 0.53 1xkdA1 VAL 389 HG23 0.04 0.01 0.01 -0.04 0.95 0.96 1xkdA1 GLN 390 H -0.02 0.54 -0.17 -0.55 8.47 8.28 1xkdA1 GLN 390 HA -0.00 0.04 0.42 -0.75 4.36 4.07 1xkdA1 GLN 390 HB2 -0.03 -0.01 0.11 -0.04 2.15 2.18 1xkdA1 GLN 390 HB3 -0.07 0.08 0.19 -0.04 2.02 2.18 1xkdA1 GLN 390 HG2 -0.02 0.01 -0.24 -0.04 2.40 2.10 1xkdA1 GLN 390 HG3 -0.01 -0.05 0.02 -0.04 2.39 2.30 1xkdA1 GLN 390 HE21 -0.03 -0.04 -0.03 -0.04 6.97 6.83 1xkdA1 GLN 390 HE22 -0.02 -0.02 -0.04 -0.04 7.69 7.57 1xkdA1 SER 391 H 0.01 0.48 -0.29 -0.55 8.46 8.12 1xkdA1 SER 391 HA 0.02 0.03 0.45 -0.75 4.49 4.24 1xkdA1 SER 391 HB2 0.13 0.06 0.13 -0.04 3.95 4.24 1xkdA1 SER 391 HB3 0.11 -0.09 0.05 -0.04 3.93 3.95 1xkdA1 LYS 392 H 0.04 0.31 -0.72 -0.55 8.42 7.49 1xkdA1 LYS 392 HA 0.03 0.00 0.22 -0.75 4.32 3.82 1xkdA1 LYS 392 HB2 0.03 0.12 0.09 -0.04 1.87 2.07 1xkdA1 LYS 392 HB3 0.02 -0.11 0.14 -0.04 1.79 1.81 1xkdA1 LYS 392 HG2 0.02 0.01 -0.03 -0.04 1.46 1.42 1xkdA1 LYS 392 HG3 0.02 0.14 -0.34 -0.04 1.46 1.25 1xkdA1 LYS 392 HD2 0.02 -0.02 -0.08 -0.04 1.69 1.57 1xkdA1 LYS 392 HD3 0.02 -0.05 -0.04 -0.04 1.68 1.57 1xkdA1 LYS 392 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1xkdA1 LYS 392 HE3 0.02 0.10 -0.01 -0.04 2.99 3.06 1xkdA1 LYS 393 H 0.09 0.64 -0.18 -0.55 8.42 8.43 1xkdA1 LYS 393 HA 0.06 0.14 0.80 -0.75 4.32 4.56 1xkdA1 LYS 393 HB2 0.13 0.00 0.17 -0.04 1.87 2.13 1xkdA1 LYS 393 HB3 0.06 -0.10 0.06 -0.04 1.79 1.77 1xkdA1 LYS 393 HG2 0.04 0.04 -0.05 -0.04 1.46 1.46 1xkdA1 LYS 393 HG3 0.09 0.13 -0.20 -0.04 1.46 1.43 1xkdA1 LYS 393 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 1xkdA1 LYS 393 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.56 1xkdA1 LYS 393 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 1xkdA1 LYS 393 HE3 0.11 0.08 -0.02 -0.04 2.99 3.12 1xkdA1 VAL 394 H 0.03 0.38 -0.01 -0.55 8.24 8.09 1xkdA1 VAL 394 HA -0.07 0.14 0.86 -0.75 4.13 4.31 1xkdA1 VAL 394 HB -0.14 -0.12 0.01 -0.04 2.12 1.84 1xkdA1 VAL 394 HG13 0.02 0.03 -0.33 -0.04 0.97 0.65 1xkdA1 VAL 394 HG23 -0.02 0.02 -0.30 -0.04 0.95 0.61 1xkdA1 THR 395 H -0.41 0.09 0.15 -0.55 8.28 7.55 1xkdA1 THR 395 HA -0.12 0.43 0.70 -0.75 4.39 4.64 1xkdA1 THR 395 HB -0.19 0.03 0.08 -0.04 4.32 4.20 1xkdA1 THR 395 HG23 -0.30 0.06 -0.10 -0.04 1.22 0.85 1xkdA1 GLN 396 H -0.11 0.30 0.21 -0.55 8.47 8.31 1xkdA1 GLN 396 HA -0.07 0.13 0.09 -0.75 4.36 3.75 1xkdA1 GLN 396 HB2 -0.04 0.05 0.05 -0.04 2.15 2.17 1xkdA1 GLN 396 HB3 -0.04 0.09 0.12 -0.04 2.02 2.15 1xkdA1 GLN 396 HG2 0.01 0.03 0.03 -0.04 2.40 2.43 1xkdA1 GLN 396 HG3 -0.11 -0.03 0.13 -0.04 2.39 2.33 1xkdA1 GLN 396 HE21 -0.14 0.02 -0.06 -0.04 6.97 6.74 1xkdA1 GLN 396 HE22 -0.36 -0.05 -0.04 -0.04 7.69 7.20 1xkdA1 ASP 397 H -0.16 0.04 -0.13 -0.55 8.40 7.61 1xkdA1 ASP 397 HA -0.12 0.09 0.43 -0.75 4.63 4.28 1xkdA1 ASP 397 HB2 -0.09 0.05 0.05 -0.04 2.71 2.68 1xkdA1 ASP 397 HB3 -0.19 -0.05 0.10 -0.04 2.70 2.52 1xkdA1 LEU 398 H -0.11 0.25 -0.17 -0.55 8.37 7.79 1xkdA1 LEU 398 HA 0.06 0.19 0.80 -0.75 4.35 4.65 1xkdA1 LEU 398 HB2 -0.07 0.01 0.05 -0.04 1.64 1.58 1xkdA1 LEU 398 HB3 -0.00 0.10 -0.02 -0.04 1.64 1.68 1xkdA1 LEU 398 HG -0.09 -0.18 -0.04 -0.04 1.64 1.29 1xkdA1 LEU 398 HD13 -0.07 0.00 -0.02 -0.04 0.93 0.80 1xkdA1 LEU 398 HD23 0.03 0.03 -0.02 -0.04 0.89 0.89 1xkdA1 ALA 399 H -0.07 0.39 -0.10 -0.55 8.40 8.06 1xkdA1 ALA 399 HA -0.02 0.11 0.33 -0.75 4.34 4.01 1xkdA1 ALA 399 HB3 -0.04 0.04 -0.13 -0.04 1.41 1.24 1xkdA1 ARG 400 H -0.14 0.41 -0.38 -0.55 8.46 7.80 1xkdA1 ARG 400 HA -0.10 0.03 0.35 -0.75 4.34 3.87 1xkdA1 ARG 400 HB2 -0.35 0.10 0.00 -0.04 1.90 1.61 1xkdA1 ARG 400 HB3 -0.32 -0.05 -0.02 -0.04 1.80 1.37 1xkdA1 ARG 400 HG2 -0.09 -0.04 0.03 -0.04 1.67 1.53 1xkdA1 ARG 400 HG3 -0.11 0.14 0.02 -0.04 1.67 1.69 1xkdA1 ARG 400 HD2 -0.08 -0.03 -0.01 -0.04 3.22 3.06 1xkdA1 ARG 400 HD3 -0.05 -0.09 -0.06 -0.04 3.22 2.97 1xkdA1 HIS 401 H -0.06 0.44 -0.53 -0.55 8.41 7.70 1xkdA1 HIS 401 HA 0.00 0.10 0.78 -0.75 4.63 4.76 1xkdA1 HIS 401 HB2 0.00 0.16 0.13 -0.04 3.26 3.52 1xkdA1 HIS 401 HB3 0.01 -0.05 0.19 -0.04 3.20 3.31 1xkdA1 HIS 401 HD2 0.00 0.01 -0.04 -0.04 6.97 6.91 1xkdA1 HIS 401 HE1 -0.01 -0.09 0.03 -0.04 7.75 7.64 1xkdA1 MET 402 H 0.01 0.45 -0.48 -0.55 8.47 7.90 1xkdA1 MET 402 HA 0.04 0.17 0.87 -0.75 4.52 4.85 1xkdA1 MET 402 HB2 0.01 -0.02 0.18 -0.04 2.15 2.28 1xkdA1 MET 402 HB3 0.02 0.02 0.05 -0.04 2.03 2.09 1xkdA1 MET 402 HG2 0.05 0.06 -0.15 -0.04 2.63 2.56 1xkdA1 MET 402 HG3 0.05 0.09 -0.23 -0.04 2.56 2.43 1xkdA1 MET 402 HE3 0.03 0.00 -0.10 -0.04 2.10 1.99 1xkdA1 PRO 403 HA 0.01 -0.03 0.35 -0.51 4.44 4.26 1xkdA1 PRO 403 HB2 0.01 0.02 0.07 -0.04 2.28 2.34 1xkdA1 PRO 403 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 1xkdA1 PRO 403 HG2 0.02 0.02 0.06 -0.04 2.03 2.09 1xkdA1 PRO 403 HG3 0.02 0.02 0.02 -0.04 2.03 2.06 1xkdA1 PRO 403 HD2 0.03 0.11 0.17 -0.04 3.68 3.95 1xkdA1 PRO 403 HD3 0.04 0.26 -0.17 -0.04 3.65 3.75 1xkdA1 GLY 404 H 0.00 0.09 0.16 -0.55 8.43 8.14 1xkdA1 GLY 404 HA2 0.00 -0.06 0.33 -0.51 4.01 3.78 1xkdA1 GLY 404 HA3 0.00 0.07 0.44 -0.51 4.01 4.02 1xkdA1 VAL 405 H 0.00 0.55 -0.24 -0.55 8.24 8.00 1xkdA1 VAL 405 HA 0.00 0.03 0.51 -0.75 4.13 3.92 1xkdA1 VAL 405 HB -0.00 0.13 0.17 -0.04 2.12 2.38 1xkdA1 VAL 405 HG13 0.00 -0.03 -0.18 -0.04 0.97 0.72 1xkdA1 VAL 405 HG23 0.01 0.02 -0.07 -0.04 0.95 0.87 1xkdA1 GLN 406 H 0.00 0.14 0.22 -0.55 8.47 8.29 1xkdA1 GLN 406 HA -0.01 0.07 0.64 -0.75 4.36 4.31 1xkdA1 GLN 406 HB2 -0.00 -0.02 0.13 -0.04 2.15 2.22 1xkdA1 GLN 406 HB3 0.00 -0.01 0.21 -0.04 2.02 2.18 1xkdA1 GLN 406 HG2 -0.00 -0.08 0.01 -0.04 2.40 2.29 1xkdA1 GLN 406 HG3 -0.00 0.08 -0.21 -0.04 2.39 2.21 1xkdA1 GLN 406 HE21 -0.00 -0.06 0.02 -0.04 6.97 6.89 1xkdA1 GLN 406 HE22 -0.00 -0.02 0.03 -0.04 7.69 7.66 1xkdA1 PRO 407 HA -0.02 0.21 0.46 -0.51 4.44 4.58 1xkdA1 PRO 407 HB2 -0.03 -0.03 -0.04 -0.04 2.28 2.14 1xkdA1 PRO 407 HB3 -0.05 -0.14 -0.02 -0.04 2.02 1.77 1xkdA1 PRO 407 HG2 -0.02 -0.05 0.07 -0.04 2.03 1.99 1xkdA1 PRO 407 HG3 -0.03 0.08 0.04 -0.04 2.03 2.07 1xkdA1 PRO 407 HD2 -0.01 0.01 0.21 -0.04 3.68 3.84 1xkdA1 PRO 407 HD3 -0.01 0.37 0.36 -0.04 3.65 4.32 1xkdA1 LEU 408 H -0.02 0.70 0.28 -0.55 8.37 8.78 1xkdA1 LEU 408 HA 0.00 0.11 0.76 -0.75 4.35 4.47 1xkdA1 LEU 408 HB2 0.04 -0.10 -0.23 -0.04 1.64 1.31 1xkdA1 LEU 408 HB3 0.05 -0.09 -0.08 -0.04 1.64 1.47 1xkdA1 LEU 408 HG 0.03 0.07 -0.03 -0.04 1.64 1.67 1xkdA1 LEU 408 HD13 0.09 0.01 -0.30 -0.04 0.93 0.69 1xkdA1 LEU 408 HD23 0.01 0.02 -0.07 -0.04 0.89 0.81 1xkdA1 ARG 409 H 0.00 0.12 0.15 -0.55 8.46 8.18 1xkdA1 ARG 409 HA -0.01 0.23 0.79 -0.75 4.34 4.60 1xkdA1 ARG 409 HB2 0.01 -0.17 0.13 -0.04 1.90 1.82 1xkdA1 ARG 409 HB3 0.00 0.02 0.24 -0.04 1.80 2.02 1xkdA1 ARG 409 HG2 0.00 0.13 0.13 -0.04 1.67 1.89 1xkdA1 ARG 409 HG3 0.00 0.02 0.10 -0.04 1.67 1.74 1xkdA1 ARG 409 HD2 0.00 -0.04 0.06 -0.04 3.22 3.21 1xkdA1 ARG 409 HD3 0.00 -0.02 0.08 -0.04 3.22 3.24 1xkdA1 THR 410 H -0.00 0.47 -0.07 -0.55 8.28 8.12 1xkdA1 THR 410 HA 0.03 0.11 0.36 -0.75 4.39 4.14 1xkdA1 THR 410 HB 0.01 -0.09 0.06 -0.04 4.32 4.26 1xkdA1 THR 410 HG23 0.02 0.01 -0.10 -0.04 1.22 1.10 1xkdA1 SER 411 H 0.01 0.13 -0.13 -0.55 8.46 7.93 1xkdA1 SER 411 HA 0.00 0.07 0.30 -0.75 4.49 4.11 1xkdA1 SER 411 HB2 -0.01 0.08 -0.02 -0.04 3.95 3.96 1xkdA1 SER 411 HB3 -0.00 0.03 0.07 -0.04 3.93 3.98 1xkdA1 GLU 412 H 0.02 0.12 -0.37 -0.55 8.60 7.82 1xkdA1 GLU 412 HA -0.01 0.10 0.50 -0.75 4.29 4.12 1xkdA1 GLU 412 HB2 0.02 0.00 0.12 -0.04 2.09 2.19 1xkdA1 GLU 412 HB3 0.01 0.08 -0.01 -0.04 1.99 2.02 1xkdA1 GLU 412 HG2 -0.01 0.07 0.03 -0.04 2.34 2.38 1xkdA1 GLU 412 HG3 -0.00 -0.09 0.00 -0.04 2.34 2.22 1xkdA1 TYR 413 H 0.12 0.54 -0.17 -0.55 8.29 8.24 1xkdA1 TYR 413 HA -0.06 0.11 0.40 -0.75 4.56 4.26 1xkdA1 TYR 413 HB2 -0.04 -0.01 -0.08 -0.04 3.06 2.89 1xkdA1 TYR 413 HB3 -0.04 0.10 0.13 -0.04 2.98 3.13 1xkdA1 TYR 413 HD2 -0.04 0.09 -0.04 -0.04 7.15 7.12 1xkdA1 TYR 413 HE2 -0.03 0.04 0.00 -0.04 6.85 6.82 1xkdA1 THR 414 H 0.05 0.61 -0.00 -0.55 8.28 8.39 1xkdA1 THR 414 HA -0.16 0.01 0.44 -0.75 4.39 3.92 1xkdA1 THR 414 HB -0.03 0.13 0.13 -0.04 4.32 4.51 1xkdA1 THR 414 HG23 -0.05 0.01 -0.07 -0.04 1.22 1.06 1xkdA1 GLU 415 H -0.06 0.39 -0.30 -0.55 8.60 8.08 1xkdA1 GLU 415 HA -0.08 0.03 0.39 -0.75 4.29 3.87 1xkdA1 GLU 415 HB2 -0.06 0.07 0.14 -0.04 2.09 2.20 1xkdA1 GLU 415 HB3 -0.06 -0.02 0.06 -0.04 1.99 1.92 1xkdA1 GLU 415 HG2 -0.04 0.19 0.09 -0.04 2.34 2.54 1xkdA1 GLU 415 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.25 1xkdA1 THR 416 H -0.16 0.46 -0.21 -0.55 8.28 7.82 1xkdA1 THR 416 HA -0.31 0.02 0.52 -0.75 4.39 3.86 1xkdA1 THR 416 HB -0.24 0.14 0.22 -0.04 4.32 4.40 1xkdA1 THR 416 HG23 -0.42 -0.00 -0.06 -0.04 1.22 0.69 1xkdA1 LEU 417 H -0.33 0.54 -0.12 -0.55 8.37 7.92 1xkdA1 LEU 417 HA -0.15 0.06 0.41 -0.75 4.35 3.91 1xkdA1 LEU 417 HB2 -0.23 0.10 0.14 -0.04 1.64 1.62 1xkdA1 LEU 417 HB3 -0.14 -0.04 0.01 -0.04 1.64 1.43 1xkdA1 LEU 417 HG -0.86 0.22 0.01 -0.04 1.64 0.97 1xkdA1 LEU 417 HD13 -0.39 -0.04 -0.07 -0.04 0.93 0.40 1xkdA1 LEU 417 HD23 -0.25 -0.02 -0.15 -0.04 0.89 0.42 1xkdA1 ILE 418 H -0.13 0.44 -0.17 -0.55 8.25 7.83 1xkdA1 ILE 418 HA -0.02 0.02 0.38 -0.75 4.18 3.80 1xkdA1 ILE 418 HB -0.07 0.12 0.16 -0.04 1.89 2.06 1xkdA1 ILE 418 HG12 -0.07 0.21 -0.03 -0.04 1.49 1.56 1xkdA1 ILE 418 HG13 -0.04 -0.04 -0.05 -0.04 1.21 1.04 1xkdA1 ILE 418 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.78 1xkdA1 ILE 418 HD13 -0.03 -0.05 -0.10 -0.04 0.88 0.66 1xkdA1 ALA 419 H -0.14 0.49 -0.20 -0.55 8.40 8.00 1xkdA1 ALA 419 HA -0.02 0.01 0.44 -0.75 4.34 4.01 1xkdA1 ALA 419 HB3 -0.12 0.01 0.11 -0.04 1.41 1.37 1xkdA1 TYR 420 H -0.16 0.52 -0.13 -0.55 8.29 7.98 1xkdA1 TYR 420 HA 0.05 0.02 0.47 -0.75 4.56 4.34 1xkdA1 TYR 420 HB2 -0.04 0.11 0.19 -0.04 3.06 3.27 1xkdA1 TYR 420 HB3 -0.01 -0.05 -0.02 -0.04 2.98 2.87 1xkdA1 TYR 420 HD2 -0.06 0.02 -0.02 -0.04 7.15 7.06 1xkdA1 TYR 420 HE2 -0.04 -0.04 -0.12 -0.04 6.85 6.61 1xkdA1 ILE 421 H 0.12 0.57 -0.08 -0.55 8.25 8.31 1xkdA1 ILE 421 HA 0.15 0.03 0.55 -0.75 4.18 4.15 1xkdA1 ILE 421 HB 0.04 0.05 0.16 -0.04 1.89 2.11 1xkdA1 ILE 421 HG12 0.09 -0.03 -0.08 -0.04 1.49 1.43 1xkdA1 ILE 421 HG13 0.12 0.01 0.04 -0.04 1.21 1.35 1xkdA1 ILE 421 HG23 0.03 -0.03 -0.29 -0.04 0.93 0.60 1xkdA1 ILE 421 HD13 0.03 -0.03 -0.08 -0.04 0.88 0.76 1xkdA1 ASP 422 H 0.05 0.70 -0.03 -0.55 8.40 8.57 1xkdA1 ASP 422 HA 0.02 0.01 0.29 -0.75 4.63 4.19 1xkdA1 ASP 422 HB2 0.02 0.05 0.15 -0.04 2.71 2.89 1xkdA1 ASP 422 HB3 0.01 -0.07 0.03 -0.04 2.70 2.64 1xkdA1 GLU 423 H 0.09 0.32 -0.44 -0.55 8.60 8.03 1xkdA1 GLU 423 HA 0.03 0.09 0.64 -0.75 4.29 4.30 1xkdA1 GLU 423 HB2 0.12 0.10 0.08 -0.04 2.09 2.35 1xkdA1 GLU 423 HB3 0.07 -0.11 0.11 -0.04 1.99 2.03 1xkdA1 GLU 423 HG2 0.03 -0.05 -0.04 -0.04 2.34 2.25 1xkdA1 GLU 423 HG3 0.04 0.04 -0.02 -0.04 2.34 2.36 1xkdA1 ALA 424 H 0.06 0.34 -0.38 -0.55 8.40 7.87 1xkdA1 ALA 424 HA 0.02 -0.04 0.31 -0.75 4.34 3.87 1xkdA1 ALA 424 HB3 -0.12 0.04 0.07 -0.04 1.41 1.36 1xkdA1 ASP 425 H -0.15 0.16 0.14 -0.55 8.40 8.00 1xkdA1 ASP 425 HA -0.06 0.17 0.84 -0.75 4.63 4.83 1xkdA1 ASP 425 HB2 -0.03 0.14 0.12 -0.04 2.71 2.89 1xkdA1 ASP 425 HB3 -0.07 -0.03 0.26 -0.04 2.70 2.81 1xkdA1 LEU 426 H -0.07 0.32 0.06 -0.55 8.37 8.13 1xkdA1 LEU 426 HA -0.14 0.06 0.24 -0.75 4.35 3.77 1xkdA1 LEU 426 HB2 -0.07 0.00 0.01 -0.04 1.64 1.55 1xkdA1 LEU 426 HB3 -0.09 0.03 0.01 -0.04 1.64 1.56 1xkdA1 LEU 426 HG -0.07 0.07 -0.03 -0.04 1.64 1.57 1xkdA1 LEU 426 HD13 -0.08 0.04 -0.02 -0.04 0.93 0.84 1xkdA1 LEU 426 HD23 -0.11 -0.00 -0.15 -0.04 0.89 0.58 1xkdA1 ASN 427 H -0.06 0.08 -0.16 -0.55 8.53 7.84 1xkdA1 ASN 427 HA -0.04 0.10 0.45 -0.75 4.76 4.51 1xkdA1 ASN 427 HB2 -0.03 0.02 0.08 -0.04 2.88 2.91 1xkdA1 ASN 427 HB3 -0.04 -0.06 0.04 -0.04 2.79 2.69 1xkdA1 ASN 427 HD21 -0.02 0.01 -0.05 -0.04 7.03 6.93 1xkdA1 ASN 427 HD22 -0.02 -0.02 -0.03 -0.04 7.74 7.63 1xkdA1 GLU 428 H -0.07 0.12 -0.24 -0.55 8.60 7.87 1xkdA1 GLU 428 HA -0.04 0.11 0.59 -0.75 4.29 4.20 1xkdA1 GLU 428 HB2 -0.08 0.07 0.18 -0.04 2.09 2.22 1xkdA1 GLU 428 HB3 -0.04 0.05 -0.02 -0.04 1.99 1.93 1xkdA1 GLU 428 HG2 -0.02 0.02 0.02 -0.04 2.34 2.32 1xkdA1 GLU 428 HG3 -0.03 -0.09 -0.01 -0.04 2.34 2.17 1xkdA1 VAL 429 H -0.16 0.50 0.11 -0.55 8.24 8.15 1xkdA1 VAL 429 HA -0.13 0.07 0.23 -0.75 4.13 3.55 1xkdA1 VAL 429 HB -0.27 -0.04 -0.03 -0.04 2.12 1.74 1xkdA1 VAL 429 HG13 -0.25 0.01 -0.13 -0.04 0.97 0.56 1xkdA1 VAL 429 HG23 -0.80 0.03 0.03 -0.04 0.95 0.18 1xkdA1 LEU 430 H -0.08 0.43 -0.34 -0.55 8.37 7.83 1xkdA1 LEU 430 HA -0.04 0.25 0.85 -0.75 4.35 4.66 1xkdA1 LEU 430 HB2 -0.06 0.09 0.00 -0.04 1.64 1.63 1xkdA1 LEU 430 HB3 -0.04 -0.06 -0.04 -0.04 1.64 1.46 1xkdA1 LEU 430 HG -0.10 -0.09 -0.12 -0.04 1.64 1.28 1xkdA1 LEU 430 HD13 -0.10 -0.01 -0.03 -0.04 0.93 0.75 1xkdA1 LEU 430 HD23 -0.07 0.06 -0.18 -0.04 0.89 0.66 1xkdA1 ALA 431 H -0.04 0.36 -0.36 -0.55 8.40 7.82 1xkdA1 ALA 431 HA -0.02 -0.05 0.51 -0.75 4.34 4.02 1xkdA1 ALA 431 HB3 -0.02 0.07 0.16 -0.04 1.41 1.59 1xkdA1 GLY 432 H -0.01 0.08 0.22 -0.55 8.43 8.17 1xkdA1 GLY 432 HA2 -0.00 -0.03 0.40 -0.51 4.01 3.87 1xkdA1 GLY 432 HA3 0.00 0.09 0.52 -0.51 4.01 4.12 1xkdA1 LYS 433 H -0.01 0.47 -0.82 -0.55 8.42 7.50 1xkdA1 LYS 433 HA 0.01 0.24 0.69 -0.75 4.32 4.51 1xkdA1 LYS 433 HB2 -0.01 -0.05 -0.02 -0.04 1.87 1.76 1xkdA1 LYS 433 HB3 0.01 -0.09 0.12 -0.04 1.79 1.79 1xkdA1 LYS 433 HG2 0.02 0.00 -0.17 -0.04 1.46 1.27 1xkdA1 LYS 433 HG3 0.01 0.23 -0.23 -0.04 1.46 1.43 1xkdA1 LYS 433 HD2 0.01 0.25 0.06 -0.04 1.69 1.97 1xkdA1 LYS 433 HD3 0.04 -0.11 0.00 -0.04 1.68 1.57 1xkdA1 LYS 433 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.92 1xkdA1 LYS 433 HE3 0.03 0.04 -0.03 -0.04 2.99 2.99 1xkdA1 ARG 434 H -0.00 0.07 -0.14 -0.55 8.46 7.83 1xkdA1 ARG 434 HA 0.01 0.16 0.95 -0.75 4.34 4.70 1xkdA1 ARG 434 HB2 -0.00 -0.04 0.04 -0.04 1.90 1.86 1xkdA1 ARG 434 HB3 -0.02 0.02 0.07 -0.04 1.80 1.83 1xkdA1 ARG 434 HG2 -0.01 0.18 0.06 -0.04 1.67 1.85 1xkdA1 ARG 434 HG3 -0.01 -0.05 -0.01 -0.04 1.67 1.56 1xkdA1 ARG 434 HD2 -0.03 0.02 -0.07 -0.04 3.22 3.10 1xkdA1 ARG 434 HD3 -0.02 -0.05 -0.05 -0.04 3.22 3.05 1xkdA1 GLY 435 H 0.03 0.07 0.07 -0.55 8.43 8.05 1xkdA1 GLY 435 HA2 0.00 0.04 0.20 -0.51 4.01 3.74 1xkdA1 GLY 435 HA3 0.00 0.12 0.25 -0.51 4.01 3.87