============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. TYR 4 0.840 14.696 -20.023 17.940 -99.200 -91.000 PHE 6 1.000 14.605 -12.764 16.009 -99.200 -91.000 PHE 25 1.000 40.565 -16.421 20.575 -99.200 -91.000 TYR 28 0.840 45.730 -16.036 10.883 -99.200 -91.000 HIS 30 0.900 49.071 -25.347 11.077 -99.200 -91.000 HIS 40 0.900 50.305 -1.928 15.052 -99.200 -91.000 TYR 45 0.840 45.934 -6.459 11.649 -99.200 -91.000 HIS 49 0.900 44.423 -2.644 8.777 -99.200 -91.000 TYR 66 0.840 33.852 6.641 -2.781 -99.200 -91.000 PHE 70 1.000 39.001 -1.892 8.370 -99.200 -91.000 PHE 79 1.000 26.036 9.569 15.862 -99.200 -91.000 PHE 86 1.000 34.396 15.403 5.891 -99.200 -91.000 TYR 95 0.840 23.785 16.381 11.013 -99.200 -91.000 TRP 101 1.040 20.695 4.981 16.559 -99.200 -91.000 TRP6 101 1.020 22.305 5.453 18.202 -99.200 -91.000 HIS 116 0.900 18.470 24.152 7.492 -99.200 -91.000 TYR 126 0.840 11.237 11.466 14.780 -99.200 -91.000 TYR 143 0.840 28.304 17.271 7.514 -99.200 -91.000 HIS 145 0.900 24.622 12.091 9.527 -99.200 -91.000 PHE 157 1.000 15.933 8.277 4.278 -99.200 -91.000 PHE 160 1.000 20.848 5.747 0.597 -99.200 -91.000 PHE 181 1.000 26.167 1.847 0.017 -99.200 -91.000 PHE 186 1.000 25.508 7.496 0.642 -99.200 -91.000 TYR 190 0.840 28.589 7.669 10.451 -99.200 -91.000 HIS 218 0.900 40.692 22.685 14.315 -99.200 -91.000 TYR 225 0.840 36.888 11.316 8.800 -99.200 -91.000 TYR 228 0.840 41.878 7.158 12.020 -99.200 -91.000 TYR 235 0.840 49.440 8.525 14.293 -99.200 -91.000 PHE 241 1.000 39.368 -11.940 17.546 -99.200 -91.000 TYR 244 0.840 40.442 -13.487 12.513 -99.200 -91.000 TRP 252 1.040 28.201 -16.049 6.436 -99.200 -91.000 TRP6 252 1.020 26.551 -14.326 6.526 -99.200 -91.000 TYR 274 0.840 8.117 -5.147 7.915 -99.200 -91.000 PHE 283 1.000 -2.385 -10.288 19.590 -99.200 -91.000 TYR 284 0.840 1.669 -10.042 17.015 -99.200 -91.000 PHE 300 1.000 6.349 -7.084 16.554 -99.200 -91.000 PHE 311 1.000 5.939 -10.942 21.031 -99.200 -91.000 PHE 320 1.000 11.475 -16.649 19.749 -99.200 -91.000 HIS 326 0.900 16.535 1.978 22.195 -99.200 -91.000 TYR 337 0.840 21.092 -5.701 12.979 -99.200 -91.000 TYR 342 0.840 12.759 -18.161 6.020 -99.200 -91.000 PHE 351 1.000 6.516 -15.879 21.506 -99.200 -91.000 HIS 354 0.900 3.208 -21.388 18.073 -99.200 -91.000 PHE 355 1.000 1.835 -12.873 23.539 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1w3uA1 GLU 3 HA -0.09 -0.02 0.10 -0.75 4.29 3.52 1w3uA1 ARG 4 H -0.13 0.27 0.09 -0.55 8.46 8.14 1w3uA1 ARG 4 HA -0.10 0.15 0.87 -0.75 4.34 4.50 1w3uA1 ARG 4 HB2 -0.10 -0.02 0.14 -0.04 1.90 1.88 1w3uA1 ARG 4 HB3 -0.10 0.07 0.03 -0.04 1.80 1.77 1w3uA1 ARG 4 HG2 -0.06 0.02 -0.07 -0.04 1.67 1.52 1w3uA1 ARG 4 HG3 -0.05 -0.06 0.05 -0.04 1.67 1.57 1w3uA1 ARG 4 HD2 -0.07 0.03 0.16 -0.04 3.22 3.30 1w3uA1 ARG 4 HD3 -0.05 -0.02 0.05 -0.04 3.22 3.15 1w3uA1 ALA 5 H -0.13 0.06 0.03 -0.55 8.40 7.82 1w3uA1 ALA 5 HA -0.31 0.15 0.46 -0.75 4.34 3.89 1w3uA1 ALA 5 HB3 -0.10 0.00 0.01 -0.04 1.41 1.29 1w3uA1 TYR 6 H -0.36 0.48 0.24 -0.55 8.29 8.10 1w3uA1 TYR 6 HA -0.14 0.07 0.76 -0.75 4.56 4.49 1w3uA1 TYR 6 HB2 -0.47 0.04 0.23 -0.04 3.06 2.81 1w3uA1 TYR 6 HB3 0.16 -0.01 0.09 -0.04 2.98 3.18 1w3uA1 TYR 6 HD2 -0.68 0.00 -0.04 -0.04 7.15 6.39 1w3uA1 TYR 6 HE2 -0.16 -0.00 -0.02 -0.04 6.85 6.62 1w3uA1 ASN 7 H -0.11 0.30 0.10 -0.55 8.53 8.27 1w3uA1 ASN 7 HA 0.05 0.01 0.61 -0.75 4.76 4.68 1w3uA1 ASN 7 HB2 -0.05 0.03 -0.04 -0.04 2.88 2.77 1w3uA1 ASN 7 HB3 -0.09 0.03 0.19 -0.04 2.79 2.88 1w3uA1 ASN 7 HD21 -0.00 -0.00 -0.22 -0.04 7.03 6.76 1w3uA1 ASN 7 HD22 -0.04 0.02 -0.07 -0.04 7.74 7.61 1w3uA1 PHE 8 H 0.27 0.57 0.35 -0.55 8.34 8.97 1w3uA1 PHE 8 HA 0.05 0.33 0.94 -0.75 4.62 5.18 1w3uA1 PHE 8 HB2 0.09 0.08 0.06 -0.04 3.15 3.34 1w3uA1 PHE 8 HB3 0.04 -0.13 0.24 -0.04 3.06 3.16 1w3uA1 PHE 8 HD2 0.12 0.08 -0.15 -0.04 7.28 7.29 1w3uA1 PHE 8 HE2 0.17 0.00 -0.16 -0.04 7.38 7.34 1w3uA1 PHE 8 HZ 0.04 0.06 -0.55 -0.04 7.32 6.82 1w3uA1 ASN 9 H 0.10 -0.07 -0.16 -0.55 8.53 7.85 1w3uA1 ASN 9 HA 0.13 0.05 0.53 -0.75 4.76 4.72 1w3uA1 ASN 9 HB2 0.07 -0.09 0.06 -0.04 2.88 2.88 1w3uA1 ASN 9 HB3 0.10 0.20 0.05 -0.04 2.79 3.10 1w3uA1 ASN 9 HD21 0.04 -0.02 -0.06 -0.04 7.03 6.95 1w3uA1 ASN 9 HD22 0.03 0.00 -0.10 -0.04 7.74 7.63 1w3uA1 ALA 10 H 0.15 0.09 0.19 -0.55 8.40 8.27 1w3uA1 ALA 10 HA 0.32 0.18 0.59 -0.75 4.34 4.68 1w3uA1 ALA 10 HB3 0.18 0.00 0.07 -0.04 1.41 1.62 1w3uA1 GLY 11 H 0.13 0.29 -0.26 -0.55 8.43 8.04 1w3uA1 GLY 11 HA2 0.00 0.07 0.06 -0.51 4.01 3.63 1w3uA1 GLY 11 HA3 0.06 0.01 0.45 -0.51 4.01 4.02 1w3uA1 PRO 12 HA -0.03 0.27 0.32 -0.51 4.44 4.49 1w3uA1 PRO 12 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 1w3uA1 PRO 12 HB3 -0.01 0.03 0.15 -0.04 2.02 2.15 1w3uA1 PRO 12 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 1w3uA1 PRO 12 HG3 0.00 -0.09 0.09 -0.04 2.03 1.99 1w3uA1 PRO 12 HD2 0.04 0.08 0.30 -0.04 3.68 4.05 1w3uA1 PRO 12 HD3 0.03 0.08 0.22 -0.04 3.65 3.95 1w3uA1 ALA 13 H -0.03 0.33 0.15 -0.55 8.40 8.31 1w3uA1 ALA 13 HA 0.06 0.05 0.57 -0.75 4.34 4.27 1w3uA1 ALA 13 HB3 0.12 0.04 -0.13 -0.04 1.41 1.40 1w3uA1 ALA 14 H 0.04 0.20 0.05 -0.55 8.40 8.15 1w3uA1 ALA 14 HA -0.06 -0.03 0.32 -0.75 4.34 3.82 1w3uA1 ALA 14 HB3 -0.06 0.04 -0.06 -0.04 1.41 1.28 1w3uA1 LEU 15 H -0.11 0.10 0.16 -0.55 8.37 7.97 1w3uA1 LEU 15 HA -0.23 0.20 0.71 -0.75 4.35 4.28 1w3uA1 LEU 15 HB2 -0.12 -0.05 0.03 -0.04 1.64 1.45 1w3uA1 LEU 15 HB3 -0.20 0.02 -0.02 -0.04 1.64 1.40 1w3uA1 LEU 15 HG -0.15 0.05 -0.05 -0.04 1.64 1.45 1w3uA1 LEU 15 HD13 -0.07 0.05 -0.23 -0.04 0.93 0.63 1w3uA1 LEU 15 HD23 -0.10 -0.03 -0.12 -0.04 0.89 0.60 1w3uA1 PRO 16 HA -0.42 0.20 0.57 -0.51 4.44 4.28 1w3uA1 PRO 16 HB2 -0.94 -0.26 0.07 -0.04 2.28 1.11 1w3uA1 PRO 16 HB3 -1.59 0.13 0.10 -0.04 2.02 0.62 1w3uA1 PRO 16 HG2 -1.67 0.07 0.05 -0.04 2.03 0.43 1w3uA1 PRO 16 HG3 -2.23 0.13 -0.00 -0.04 2.03 -0.11 1w3uA1 PRO 16 HD2 -0.47 0.04 0.14 -0.04 3.68 3.34 1w3uA1 PRO 16 HD3 -0.51 0.22 0.11 -0.04 3.65 3.42 1w3uA1 LEU 17 H -0.13 0.25 0.23 -0.55 8.37 8.18 1w3uA1 LEU 17 HA -0.09 0.09 0.43 -0.75 4.35 4.03 1w3uA1 LEU 17 HB2 -0.05 0.10 0.18 -0.04 1.64 1.83 1w3uA1 LEU 17 HB3 -0.02 -0.02 0.14 -0.04 1.64 1.70 1w3uA1 LEU 17 HG -0.02 -0.03 -0.17 -0.04 1.64 1.38 1w3uA1 LEU 17 HD13 -0.04 -0.00 0.06 -0.04 0.93 0.91 1w3uA1 LEU 17 HD23 -0.01 0.02 0.01 -0.04 0.89 0.86 1w3uA1 GLU 18 H -0.04 0.13 -0.17 -0.55 8.60 7.97 1w3uA1 GLU 18 HA 0.02 0.09 0.40 -0.75 4.29 4.04 1w3uA1 GLU 18 HB2 0.13 0.04 0.08 -0.04 2.09 2.29 1w3uA1 GLU 18 HB3 0.14 0.00 -0.01 -0.04 1.99 2.08 1w3uA1 GLU 18 HG2 0.09 -0.02 -0.15 -0.04 2.34 2.21 1w3uA1 GLU 18 HG3 0.08 0.01 0.03 -0.04 2.34 2.42 1w3uA1 VAL 19 H -0.20 0.17 -0.33 -0.55 8.24 7.33 1w3uA1 VAL 19 HA -0.05 0.06 0.50 -0.75 4.13 3.90 1w3uA1 VAL 19 HB -0.26 0.17 0.07 -0.04 2.12 2.07 1w3uA1 VAL 19 HG13 -0.14 -0.01 -0.17 -0.04 0.97 0.61 1w3uA1 VAL 19 HG23 -0.18 0.00 -0.08 -0.04 0.95 0.65 1w3uA1 LEU 20 H -0.10 0.44 -0.18 -0.55 8.37 7.99 1w3uA1 LEU 20 HA -0.01 0.00 0.35 -0.75 4.35 3.94 1w3uA1 LEU 20 HB2 -0.06 0.12 0.14 -0.04 1.64 1.81 1w3uA1 LEU 20 HB3 -0.04 -0.02 0.01 -0.04 1.64 1.55 1w3uA1 LEU 20 HG -0.10 0.06 -0.10 -0.04 1.64 1.46 1w3uA1 LEU 20 HD13 -0.07 -0.01 -0.04 -0.04 0.93 0.77 1w3uA1 LEU 20 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.76 1w3uA1 GLU 21 H -0.02 0.55 -0.20 -0.55 8.60 8.38 1w3uA1 GLU 21 HA 0.01 0.04 0.40 -0.75 4.29 3.98 1w3uA1 GLU 21 HB2 0.01 0.05 0.14 -0.04 2.09 2.26 1w3uA1 GLU 21 HB3 0.02 -0.03 0.01 -0.04 1.99 1.94 1w3uA1 GLU 21 HG2 -0.00 -0.02 0.00 -0.04 2.34 2.28 1w3uA1 GLU 21 HG3 -0.01 0.07 0.03 -0.04 2.34 2.39 1w3uA1 ARG 22 H 0.02 0.52 -0.17 -0.55 8.46 8.28 1w3uA1 ARG 22 HA 0.06 0.04 0.47 -0.75 4.34 4.16 1w3uA1 ARG 22 HB2 0.03 0.07 0.19 -0.04 1.90 2.14 1w3uA1 ARG 22 HB3 0.06 -0.05 -0.00 -0.04 1.80 1.77 1w3uA1 ARG 22 HG2 0.04 -0.05 0.04 -0.04 1.67 1.66 1w3uA1 ARG 22 HG3 0.04 0.12 0.10 -0.04 1.67 1.89 1w3uA1 ARG 22 HD2 0.05 -0.01 -0.08 -0.04 3.22 3.13 1w3uA1 ARG 22 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.18 1w3uA1 ALA 23 H 0.08 0.64 -0.07 -0.55 8.40 8.51 1w3uA1 ALA 23 HA 0.39 -0.00 0.39 -0.75 4.34 4.36 1w3uA1 ALA 23 HB3 0.27 0.01 0.05 -0.04 1.41 1.70 1w3uA1 GLN 24 H 0.10 0.74 -0.11 -0.55 8.47 8.65 1w3uA1 GLN 24 HA 0.07 -0.04 0.46 -0.75 4.36 4.10 1w3uA1 GLN 24 HB2 -0.00 0.02 0.12 -0.04 2.15 2.24 1w3uA1 GLN 24 HB3 0.03 0.13 0.15 -0.04 2.02 2.29 1w3uA1 GLN 24 HG2 0.03 -0.00 -0.25 -0.04 2.40 2.13 1w3uA1 GLN 24 HG3 -0.03 -0.06 0.04 -0.04 2.39 2.29 1w3uA1 GLN 24 HE21 -0.03 0.00 -0.02 -0.04 6.97 6.89 1w3uA1 GLN 24 HE22 -0.05 -0.03 -0.01 -0.04 7.69 7.57 1w3uA1 ALA 25 H 0.09 0.44 -0.40 -0.55 8.40 7.98 1w3uA1 ALA 25 HA 0.06 0.00 0.21 -0.75 4.34 3.86 1w3uA1 ALA 25 HB3 0.05 0.02 0.14 -0.04 1.41 1.57 1w3uA1 GLU 26 H 0.15 0.41 -0.19 -0.55 8.60 8.43 1w3uA1 GLU 26 HA 0.04 0.23 0.93 -0.75 4.29 4.72 1w3uA1 GLU 26 HB2 0.03 -0.15 0.21 -0.04 2.09 2.15 1w3uA1 GLU 26 HB3 0.01 -0.01 0.08 -0.04 1.99 2.03 1w3uA1 GLU 26 HG2 0.24 0.29 0.09 -0.04 2.34 2.91 1w3uA1 GLU 26 HG3 0.29 -0.08 -0.11 -0.04 2.34 2.40 1w3uA1 PHE 27 H 0.26 0.49 -0.40 -0.55 8.34 8.14 1w3uA1 PHE 27 HA 0.07 -0.06 0.30 -0.75 4.62 4.19 1w3uA1 PHE 27 HB2 0.08 0.18 0.18 -0.04 3.15 3.54 1w3uA1 PHE 27 HB3 0.02 0.01 0.08 -0.04 3.06 3.13 1w3uA1 PHE 27 HD2 0.07 0.03 -0.12 -0.04 7.28 7.22 1w3uA1 PHE 27 HE2 -0.48 -0.02 -0.04 -0.04 7.38 6.80 1w3uA1 PHE 27 HZ -0.31 -0.01 -0.02 -0.04 7.32 6.93 1w3uA1 VAL 28 H 0.12 0.19 -0.18 -0.55 8.24 7.81 1w3uA1 VAL 28 HA -0.07 0.09 0.65 -0.75 4.13 4.05 1w3uA1 VAL 28 HB 0.04 0.03 0.05 -0.04 2.12 2.20 1w3uA1 VAL 28 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 1w3uA1 VAL 28 HG23 0.13 0.01 -0.03 -0.04 0.95 1.01 1w3uA1 ASP 29 H 0.00 0.18 -0.26 -0.55 8.40 7.77 1w3uA1 ASP 29 HA -0.01 0.17 0.67 -0.75 4.63 4.70 1w3uA1 ASP 29 HB2 -0.01 0.06 -0.26 -0.04 2.71 2.46 1w3uA1 ASP 29 HB3 -0.05 0.04 0.08 -0.04 2.70 2.72 1w3uA1 TYR 30 H 0.09 0.80 0.21 -0.55 8.29 8.83 1w3uA1 TYR 30 HA -0.06 0.12 0.82 -0.75 4.56 4.69 1w3uA1 TYR 30 HB2 -0.11 -0.09 0.13 -0.04 3.06 2.95 1w3uA1 TYR 30 HB3 -0.06 0.05 0.10 -0.04 2.98 3.03 1w3uA1 TYR 30 HD2 -0.03 0.01 -0.09 -0.04 7.15 7.00 1w3uA1 TYR 30 HE2 0.15 0.01 -0.05 -0.04 6.85 6.92 1w3uA1 GLN 31 H -0.36 0.24 0.22 -0.55 8.47 8.02 1w3uA1 GLN 31 HA -0.21 0.07 0.33 -0.75 4.36 3.79 1w3uA1 GLN 31 HB2 -0.17 0.07 -0.14 -0.04 2.15 1.87 1w3uA1 GLN 31 HB3 -0.10 0.05 0.13 -0.04 2.02 2.06 1w3uA1 GLN 31 HG2 -0.42 0.04 0.07 -0.04 2.40 2.05 1w3uA1 GLN 31 HG3 -1.59 -0.07 -0.08 -0.04 2.39 0.60 1w3uA1 GLN 31 HE21 -0.03 0.02 -0.02 -0.04 6.97 6.90 1w3uA1 GLN 31 HE22 -0.27 0.00 -0.01 -0.04 7.69 7.37 1w3uA1 HIS 32 H -0.38 0.15 -0.35 -0.55 8.41 7.28 1w3uA1 HIS 32 HA 0.00 -0.03 0.20 -0.75 4.63 4.05 1w3uA1 HIS 32 HB2 -0.01 0.17 -0.22 -0.04 3.26 3.16 1w3uA1 HIS 32 HB3 -0.00 0.01 0.13 -0.04 3.20 3.30 1w3uA1 HIS 32 HD2 -0.03 0.01 -0.16 -0.04 6.97 6.74 1w3uA1 HIS 32 HE1 -0.00 0.02 -0.00 -0.04 7.75 7.72 1w3uA1 THR 33 H 0.05 0.48 -0.44 -0.55 8.28 7.81 1w3uA1 THR 33 HA 0.06 0.18 0.80 -0.75 4.39 4.68 1w3uA1 THR 33 HB 0.06 -0.07 0.04 -0.04 4.32 4.31 1w3uA1 THR 33 HG23 0.12 0.03 -0.01 -0.04 1.22 1.32 1w3uA1 GLY 34 H 0.03 -0.01 -0.17 -0.55 8.43 7.73 1w3uA1 GLY 34 HA2 0.01 -0.01 0.22 -0.51 4.01 3.72 1w3uA1 GLY 34 HA3 0.02 0.15 0.43 -0.51 4.01 4.09 1w3uA1 MET 35 H 0.02 0.05 -0.14 -0.55 8.47 7.86 1w3uA1 MET 35 HA -0.03 0.20 0.72 -0.75 4.52 4.65 1w3uA1 MET 35 HB2 -0.01 -0.07 -0.16 -0.04 2.15 1.87 1w3uA1 MET 35 HB3 -0.05 0.06 -0.06 -0.04 2.03 1.93 1w3uA1 MET 35 HG2 -0.03 0.03 0.04 -0.04 2.63 2.63 1w3uA1 MET 35 HG3 -0.01 0.09 -0.48 -0.04 2.56 2.12 1w3uA1 MET 35 HE3 0.01 0.01 -0.08 -0.04 2.10 2.00 1w3uA1 SER 36 H -0.11 0.13 0.15 -0.55 8.46 8.09 1w3uA1 SER 36 HA -0.13 0.15 0.49 -0.75 4.49 4.25 1w3uA1 SER 36 HB2 -0.29 0.23 0.24 -0.04 3.95 4.09 1w3uA1 SER 36 HB3 -0.25 -0.12 0.12 -0.04 3.93 3.64 1w3uA1 ILE 37 H -0.23 0.28 0.10 -0.55 8.25 7.85 1w3uA1 ILE 37 HA -0.32 0.08 0.41 -0.75 4.18 3.59 1w3uA1 ILE 37 HB -0.76 0.05 0.10 -0.04 1.89 1.24 1w3uA1 ILE 37 HG12 -0.50 0.02 -0.02 -0.04 1.49 0.96 1w3uA1 ILE 37 HG13 -0.14 -0.02 -0.06 -0.04 1.21 0.95 1w3uA1 ILE 37 HG23 -0.41 0.01 -0.11 -0.04 0.93 0.37 1w3uA1 ILE 37 HD13 -0.67 0.00 -0.04 -0.04 0.88 0.14 1w3uA1 MET 38 H -0.27 0.12 -0.33 -0.55 8.47 7.44 1w3uA1 MET 38 HA -0.10 0.03 0.39 -0.75 4.52 4.09 1w3uA1 MET 38 HB2 -0.32 0.03 -0.02 -0.04 2.15 1.80 1w3uA1 MET 38 HB3 -0.20 0.03 0.02 -0.04 2.03 1.85 1w3uA1 MET 38 HG2 -0.23 -0.09 0.02 -0.04 2.63 2.29 1w3uA1 MET 38 HG3 -0.59 0.01 0.03 -0.04 2.56 1.97 1w3uA1 MET 38 HE3 -0.14 -0.00 0.01 -0.04 2.10 1.93 1w3uA1 GLU 39 H -0.15 0.50 -0.44 -0.55 8.60 7.98 1w3uA1 GLU 39 HA -0.09 0.18 0.78 -0.75 4.29 4.40 1w3uA1 GLU 39 HB2 -0.09 0.03 0.07 -0.04 2.09 2.07 1w3uA1 GLU 39 HB3 -0.07 0.01 0.18 -0.04 1.99 2.07 1w3uA1 GLU 39 HG2 -0.10 0.05 -0.03 -0.04 2.34 2.22 1w3uA1 GLU 39 HG3 -0.15 -0.12 -0.07 -0.04 2.34 1.96 1w3uA1 MET 40 H -0.11 0.28 -0.34 -0.55 8.47 7.76 1w3uA1 MET 40 HA -0.04 0.16 0.85 -0.75 4.52 4.74 1w3uA1 MET 40 HB2 -0.06 0.12 0.03 -0.04 2.15 2.19 1w3uA1 MET 40 HB3 -0.01 -0.10 0.01 -0.04 2.03 1.89 1w3uA1 MET 40 HG2 -0.04 0.03 -0.14 -0.04 2.63 2.44 1w3uA1 MET 40 HG3 -0.09 0.20 -0.14 -0.04 2.56 2.49 1w3uA1 MET 40 HE3 0.03 0.00 -0.29 -0.04 2.10 1.80 1w3uA1 SER 41 H -0.02 0.09 0.17 -0.55 8.46 8.15 1w3uA1 SER 41 HA 0.00 0.17 0.47 -0.75 4.49 4.38 1w3uA1 SER 41 HB2 -0.04 0.13 0.13 -0.04 3.95 4.13 1w3uA1 SER 41 HB3 -0.04 -0.07 0.17 -0.04 3.93 3.95 1w3uA1 HIS 42 H 0.30 0.20 0.21 -0.55 8.41 8.58 1w3uA1 HIS 42 HA -0.16 0.08 0.55 -0.75 4.63 4.35 1w3uA1 HIS 42 HB2 -0.13 0.08 0.16 -0.04 3.26 3.33 1w3uA1 HIS 42 HB3 -0.34 0.00 0.18 -0.04 3.20 3.00 1w3uA1 HIS 42 HD2 -0.06 0.14 -0.07 -0.04 6.97 6.94 1w3uA1 HIS 42 HE1 -0.08 -0.01 -0.01 -0.04 7.75 7.61 1w3uA1 ARG 43 H -0.38 -0.02 -0.29 -0.55 8.46 7.21 1w3uA1 ARG 43 HA -0.11 0.29 0.83 -0.75 4.34 4.59 1w3uA1 ARG 43 HB2 -0.24 -0.07 0.01 -0.04 1.90 1.56 1w3uA1 ARG 43 HB3 -0.14 0.03 0.12 -0.04 1.80 1.77 1w3uA1 ARG 43 HG2 -0.33 0.15 -0.14 -0.04 1.67 1.30 1w3uA1 ARG 43 HG3 -0.90 -0.09 -0.08 -0.04 1.67 0.56 1w3uA1 ARG 43 HD2 -0.14 0.09 -0.02 -0.04 3.22 3.10 1w3uA1 ARG 43 HD3 -0.16 -0.06 -0.00 -0.04 3.22 2.96 1w3uA1 GLY 44 H -0.03 0.23 -0.29 -0.55 8.43 7.79 1w3uA1 GLY 44 HA2 -0.01 0.14 0.63 -0.51 4.01 4.26 1w3uA1 GLY 44 HA3 0.01 -0.03 0.34 -0.51 4.01 3.81 1w3uA1 ALA 45 H 0.01 0.18 0.16 -0.55 8.40 8.21 1w3uA1 ALA 45 HA 0.02 0.16 0.25 -0.75 4.34 4.01 1w3uA1 ALA 45 HB3 0.02 0.03 0.08 -0.04 1.41 1.49 1w3uA1 VAL 46 H 0.04 0.04 -0.26 -0.55 8.24 7.51 1w3uA1 VAL 46 HA 0.07 0.14 0.32 -0.75 4.13 3.90 1w3uA1 VAL 46 HB 0.05 -0.05 0.06 -0.04 2.12 2.13 1w3uA1 VAL 46 HG13 0.12 0.02 -0.15 -0.04 0.97 0.92 1w3uA1 VAL 46 HG23 0.08 0.02 0.01 -0.04 0.95 1.01 1w3uA1 TYR 47 H 0.11 0.09 -0.14 -0.55 8.29 7.80 1w3uA1 TYR 47 HA -0.05 0.04 0.46 -0.75 4.56 4.25 1w3uA1 TYR 47 HB2 -0.06 -0.01 -0.04 -0.04 3.06 2.91 1w3uA1 TYR 47 HB3 -0.03 0.21 0.05 -0.04 2.98 3.17 1w3uA1 TYR 47 HD2 -0.04 0.14 -0.01 -0.04 7.15 7.19 1w3uA1 TYR 47 HE2 -0.11 0.10 0.01 -0.04 6.85 6.81 1w3uA1 GLU 48 H 0.03 0.54 -0.29 -0.55 8.60 8.34 1w3uA1 GLU 48 HA -0.15 0.04 0.34 -0.75 4.29 3.77 1w3uA1 GLU 48 HB2 0.01 0.01 0.03 -0.04 2.09 2.10 1w3uA1 GLU 48 HB3 0.01 -0.05 -0.06 -0.04 1.99 1.85 1w3uA1 GLU 48 HG2 0.05 0.08 -0.05 -0.04 2.34 2.38 1w3uA1 GLU 48 HG3 0.01 0.01 -0.26 -0.04 2.34 2.05 1w3uA1 ALA 49 H -0.02 0.47 -0.36 -0.55 8.40 7.95 1w3uA1 ALA 49 HA 0.01 0.01 0.38 -0.75 4.34 3.98 1w3uA1 ALA 49 HB3 0.04 0.03 0.10 -0.04 1.41 1.53 1w3uA1 VAL 50 H -0.10 0.35 -0.20 -0.55 8.24 7.75 1w3uA1 VAL 50 HA -0.00 0.01 0.47 -0.75 4.13 3.85 1w3uA1 VAL 50 HB -0.23 0.15 0.19 -0.04 2.12 2.19 1w3uA1 VAL 50 HG13 0.04 -0.03 -0.12 -0.04 0.97 0.82 1w3uA1 VAL 50 HG23 0.10 0.01 0.05 -0.04 0.95 1.08 1w3uA1 HIS 51 H -0.37 0.63 -0.08 -0.55 8.41 8.05 1w3uA1 HIS 51 HA -0.13 -0.05 0.31 -0.75 4.63 4.01 1w3uA1 HIS 51 HB2 -0.95 -0.00 0.06 -0.04 3.26 2.34 1w3uA1 HIS 51 HB3 -0.21 0.09 0.17 -0.04 3.20 3.20 1w3uA1 HIS 51 HD2 0.12 -0.01 -0.08 -0.04 6.97 6.94 1w3uA1 HIS 51 HE1 0.40 -0.00 0.03 -0.04 7.75 8.13 1w3uA1 ASN 52 H 0.05 0.71 -0.09 -0.55 8.53 8.65 1w3uA1 ASN 52 HA 0.06 0.05 0.58 -0.75 4.76 4.69 1w3uA1 ASN 52 HB2 0.04 0.11 0.13 -0.04 2.88 3.11 1w3uA1 ASN 52 HB3 0.04 -0.07 0.01 -0.04 2.79 2.73 1w3uA1 ASN 52 HD21 0.07 -0.02 -0.02 -0.04 7.03 7.02 1w3uA1 ASN 52 HD22 0.04 -0.02 -0.09 -0.04 7.74 7.63 1w3uA1 GLU 53 H 0.01 0.65 -0.08 -0.55 8.60 8.63 1w3uA1 GLU 53 HA 0.02 -0.03 0.50 -0.75 4.29 4.03 1w3uA1 GLU 53 HB2 0.02 0.08 0.17 -0.04 2.09 2.32 1w3uA1 GLU 53 HB3 0.01 0.10 0.22 -0.04 1.99 2.26 1w3uA1 GLU 53 HG2 0.01 -0.04 -0.20 -0.04 2.34 2.07 1w3uA1 GLU 53 HG3 0.01 -0.05 0.05 -0.04 2.34 2.32 1w3uA1 ALA 54 H 0.01 0.62 -0.22 -0.55 8.40 8.27 1w3uA1 ALA 54 HA 0.03 -0.02 0.35 -0.75 4.34 3.94 1w3uA1 ALA 54 HB3 0.03 0.04 0.05 -0.04 1.41 1.49 1w3uA1 GLN 55 H 0.09 0.38 -0.24 -0.55 8.47 8.16 1w3uA1 GLN 55 HA -0.01 -0.03 0.42 -0.75 4.36 3.99 1w3uA1 GLN 55 HB2 -0.00 0.17 0.22 -0.04 2.15 2.49 1w3uA1 GLN 55 HB3 -0.06 -0.09 0.08 -0.04 2.02 1.91 1w3uA1 GLN 55 HG2 -0.37 -0.06 0.01 -0.04 2.40 1.94 1w3uA1 GLN 55 HG3 0.04 0.24 0.16 -0.04 2.39 2.79 1w3uA1 GLN 55 HE21 0.11 -0.01 -0.01 -0.04 6.97 7.01 1w3uA1 GLN 55 HE22 -0.12 0.12 -0.13 -0.04 7.69 7.51 1w3uA1 ALA 56 H 0.02 0.56 -0.08 -0.55 8.40 8.34 1w3uA1 ALA 56 HA -0.00 0.01 0.43 -0.75 4.34 4.02 1w3uA1 ALA 56 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 1w3uA1 ARG 57 H 0.01 0.83 -0.06 -0.55 8.46 8.68 1w3uA1 ARG 57 HA -0.01 0.01 0.41 -0.75 4.34 4.00 1w3uA1 ARG 57 HB2 0.01 0.08 0.07 -0.04 1.90 2.03 1w3uA1 ARG 57 HB3 0.00 -0.06 -0.05 -0.04 1.80 1.66 1w3uA1 ARG 57 HG2 0.00 -0.05 0.00 -0.04 1.67 1.58 1w3uA1 ARG 57 HG3 0.01 0.17 0.06 -0.04 1.67 1.87 1w3uA1 ARG 57 HD2 0.00 0.00 -0.09 -0.04 3.22 3.09 1w3uA1 ARG 57 HD3 0.01 -0.05 -0.14 -0.04 3.22 3.00 1w3uA1 LEU 58 H 0.02 0.58 -0.26 -0.55 8.37 8.16 1w3uA1 LEU 58 HA -0.00 -0.00 0.48 -0.75 4.35 4.07 1w3uA1 LEU 58 HB2 0.04 0.22 0.14 -0.04 1.64 2.00 1w3uA1 LEU 58 HB3 -0.01 0.03 0.09 -0.04 1.64 1.71 1w3uA1 LEU 58 HG 0.02 -0.01 0.00 -0.04 1.64 1.61 1w3uA1 LEU 58 HD13 0.06 -0.01 -0.09 -0.04 0.93 0.85 1w3uA1 LEU 58 HD23 -0.03 -0.03 -0.15 -0.04 0.89 0.65 1w3uA1 LEU 59 H -0.03 0.62 -0.04 -0.55 8.37 8.38 1w3uA1 LEU 59 HA -0.08 -0.01 0.36 -0.75 4.35 3.87 1w3uA1 LEU 59 HB2 -0.02 0.12 0.14 -0.04 1.64 1.83 1w3uA1 LEU 59 HB3 -0.03 -0.05 -0.03 -0.04 1.64 1.49 1w3uA1 LEU 59 HG -0.03 0.02 0.04 -0.04 1.64 1.63 1w3uA1 LEU 59 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 1w3uA1 LEU 59 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.71 1w3uA1 ALA 60 H -0.03 0.56 -0.33 -0.55 8.40 8.05 1w3uA1 ALA 60 HA -0.04 0.00 0.36 -0.75 4.34 3.91 1w3uA1 ALA 60 HB3 -0.02 0.03 0.10 -0.04 1.41 1.47 1w3uA1 LEU 61 H -0.04 0.60 -0.13 -0.55 8.37 8.25 1w3uA1 LEU 61 HA -0.05 -0.03 0.51 -0.75 4.35 4.02 1w3uA1 LEU 61 HB2 -0.04 0.23 0.20 -0.04 1.64 1.99 1w3uA1 LEU 61 HB3 -0.04 -0.13 0.07 -0.04 1.64 1.50 1w3uA1 LEU 61 HG -0.02 0.10 0.11 -0.04 1.64 1.79 1w3uA1 LEU 61 HD13 0.00 0.01 0.01 -0.04 0.93 0.92 1w3uA1 LEU 61 HD23 -0.03 -0.03 0.02 -0.04 0.89 0.80 1w3uA1 LEU 62 H -0.11 0.35 -0.49 -0.55 8.37 7.58 1w3uA1 LEU 62 HA -0.21 0.07 0.72 -0.75 4.35 4.18 1w3uA1 LEU 62 HB2 -0.20 0.12 0.15 -0.04 1.64 1.67 1w3uA1 LEU 62 HB3 -0.35 -0.09 0.23 -0.04 1.64 1.39 1w3uA1 LEU 62 HG -0.20 0.02 -0.08 -0.04 1.64 1.33 1w3uA1 LEU 62 HD13 -0.22 -0.02 -0.06 -0.04 0.93 0.58 1w3uA1 LEU 62 HD23 -0.77 -0.01 0.06 -0.04 0.89 0.13 1w3uA1 GLY 63 H -0.08 0.51 -0.27 -0.55 8.43 8.04 1w3uA1 GLY 63 HA2 -0.05 0.00 0.31 -0.51 4.01 3.76 1w3uA1 GLY 63 HA3 -0.07 0.04 0.52 -0.51 4.01 3.98 1w3uA1 ASN 64 H -0.08 0.51 -0.14 -0.55 8.53 8.28 1w3uA1 ASN 64 HA -0.04 0.01 0.13 -0.75 4.76 4.10 1w3uA1 ASN 64 HB2 -0.03 -0.07 -0.22 -0.04 2.88 2.52 1w3uA1 ASN 64 HB3 -0.02 0.09 0.00 -0.04 2.79 2.82 1w3uA1 ASN 64 HD21 -0.00 -0.04 -0.03 -0.04 7.03 6.92 1w3uA1 ASN 64 HD22 -0.01 -0.00 -0.00 -0.04 7.74 7.69 1w3uA1 PRO 65 HA 0.02 0.04 0.43 -0.51 4.44 4.41 1w3uA1 PRO 65 HB2 0.10 0.10 -0.07 -0.04 2.28 2.36 1w3uA1 PRO 65 HB3 -0.03 -0.02 0.05 -0.04 2.02 1.98 1w3uA1 PRO 65 HG2 -0.13 -0.01 -0.05 -0.04 2.03 1.80 1w3uA1 PRO 65 HG3 -0.25 -0.07 0.00 -0.04 2.03 1.68 1w3uA1 PRO 65 HD2 -0.10 0.03 0.05 -0.04 3.68 3.62 1w3uA1 PRO 65 HD3 -0.11 0.31 -0.24 -0.04 3.65 3.56 1w3uA1 THR 66 H 0.06 0.08 0.19 -0.55 8.28 8.06 1w3uA1 THR 66 HA 0.06 0.10 0.63 -0.75 4.39 4.42 1w3uA1 THR 66 HB 0.02 0.06 0.14 -0.04 4.32 4.50 1w3uA1 THR 66 HG23 0.03 -0.00 -0.03 -0.04 1.22 1.17 1w3uA1 GLY 67 H 0.02 0.17 0.18 -0.55 8.43 8.25 1w3uA1 GLY 67 HA2 -0.07 -0.00 0.32 -0.51 4.01 3.75 1w3uA1 GLY 67 HA3 -0.12 0.12 0.37 -0.51 4.01 3.88 1w3uA1 TYR 68 H 0.13 0.20 -0.15 -0.55 8.29 7.92 1w3uA1 TYR 68 HA -0.02 0.26 1.09 -0.75 4.56 5.13 1w3uA1 TYR 68 HB2 -0.03 0.08 -0.13 -0.04 3.06 2.94 1w3uA1 TYR 68 HB3 -0.04 -0.04 -0.25 -0.04 2.98 2.61 1w3uA1 TYR 68 HD2 -0.02 0.02 -0.55 -0.04 7.15 6.56 1w3uA1 TYR 68 HE2 0.01 0.04 -0.17 -0.04 6.85 6.69 1w3uA1 LYS 69 H 0.05 0.68 0.30 -0.55 8.42 8.89 1w3uA1 LYS 69 HA 0.01 0.16 0.93 -0.75 4.32 4.66 1w3uA1 LYS 69 HB2 0.00 -0.00 -0.06 -0.04 1.87 1.77 1w3uA1 LYS 69 HB3 -0.00 -0.01 0.07 -0.04 1.79 1.80 1w3uA1 LYS 69 HG2 0.02 -0.06 -0.10 -0.04 1.46 1.28 1w3uA1 LYS 69 HG3 -0.03 0.10 -0.38 -0.04 1.46 1.10 1w3uA1 LYS 69 HD2 -0.00 -0.03 0.09 -0.04 1.69 1.70 1w3uA1 LYS 69 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1w3uA1 LYS 69 HE2 0.04 0.06 0.08 -0.04 2.99 3.14 1w3uA1 LYS 69 HE3 -0.01 0.14 0.01 -0.04 2.99 3.09 1w3uA1 VAL 70 H -0.07 0.18 0.13 -0.55 8.24 7.94 1w3uA1 VAL 70 HA -0.13 0.15 0.90 -0.75 4.13 4.29 1w3uA1 VAL 70 HB -0.22 -0.03 0.18 -0.04 2.12 2.01 1w3uA1 VAL 70 HG13 -0.46 -0.01 -0.19 -0.04 0.97 0.28 1w3uA1 VAL 70 HG23 -0.07 0.02 -0.02 -0.04 0.95 0.84 1w3uA1 LEU 71 H -0.19 0.83 0.39 -0.55 8.37 8.85 1w3uA1 LEU 71 HA -0.21 0.20 0.88 -0.75 4.35 4.47 1w3uA1 LEU 71 HB2 -0.09 -0.05 0.00 -0.04 1.64 1.46 1w3uA1 LEU 71 HB3 0.00 -0.03 -0.04 -0.04 1.64 1.53 1w3uA1 LEU 71 HG -0.05 0.11 -0.19 -0.04 1.64 1.47 1w3uA1 LEU 71 HD13 0.07 -0.02 -0.10 -0.04 0.93 0.83 1w3uA1 LEU 71 HD23 0.07 0.01 -0.36 -0.04 0.89 0.56 1w3uA1 PHE 72 H 0.05 0.26 0.12 -0.55 8.34 8.21 1w3uA1 PHE 72 HA 0.01 0.24 0.96 -0.75 4.62 5.08 1w3uA1 PHE 72 HB2 0.14 0.07 0.18 -0.04 3.15 3.50 1w3uA1 PHE 72 HB3 0.07 -0.06 0.02 -0.04 3.06 3.05 1w3uA1 PHE 72 HD2 -0.17 0.04 -0.05 -0.04 7.28 7.06 1w3uA1 PHE 72 HE2 -0.22 0.11 -0.06 -0.04 7.38 7.16 1w3uA1 PHE 72 HZ -0.10 -0.05 -0.24 -0.04 7.32 6.90 1w3uA1 ILE 73 H 0.09 0.75 0.28 -0.55 8.25 8.82 1w3uA1 ILE 73 HA 0.05 0.18 0.92 -0.75 4.18 4.58 1w3uA1 ILE 73 HB -0.13 -0.06 -0.06 -0.04 1.89 1.60 1w3uA1 ILE 73 HG12 -0.78 0.08 -0.31 -0.04 1.49 0.44 1w3uA1 ILE 73 HG13 -0.18 -0.06 -0.40 -0.04 1.21 0.53 1w3uA1 ILE 73 HG23 -0.29 0.09 -0.04 -0.04 0.93 0.65 1w3uA1 ILE 73 HD13 -0.34 0.01 -0.16 -0.04 0.88 0.35 1w3uA1 GLN 74 H 0.09 0.20 0.15 -0.55 8.47 8.36 1w3uA1 GLN 74 HA 0.03 0.09 0.72 -0.75 4.36 4.45 1w3uA1 GLN 74 HB2 0.06 0.05 0.07 -0.04 2.15 2.29 1w3uA1 GLN 74 HB3 0.03 -0.07 0.13 -0.04 2.02 2.07 1w3uA1 GLN 74 HG2 0.05 0.11 0.09 -0.04 2.40 2.61 1w3uA1 GLN 74 HG3 0.10 0.02 0.03 -0.04 2.39 2.49 1w3uA1 GLN 74 HE21 0.01 0.05 0.01 -0.04 6.97 6.99 1w3uA1 GLN 74 HE22 0.06 0.05 0.02 -0.04 7.69 7.78 1w3uA1 GLY 75 H 0.00 0.12 0.11 -0.55 8.43 8.11 1w3uA1 GLY 75 HA2 -0.01 0.05 0.29 -0.51 4.01 3.83 1w3uA1 GLY 75 HA3 -0.02 0.26 0.64 -0.51 4.01 4.37 1w3uA1 GLY 76 H -0.03 0.08 -0.21 -0.55 8.43 7.73 1w3uA1 GLY 76 HA2 -0.06 -0.01 0.28 -0.51 4.01 3.71 1w3uA1 GLY 76 HA3 -0.07 0.10 0.44 -0.51 4.01 3.96 1w3uA1 ALA 77 H -0.16 0.12 0.16 -0.55 8.40 7.98 1w3uA1 ALA 77 HA -0.02 0.14 0.39 -0.75 4.34 4.09 1w3uA1 ALA 77 HB3 -0.23 -0.02 0.09 -0.04 1.41 1.21 1w3uA1 SER 78 H -0.26 0.06 -0.17 -0.55 8.46 7.54 1w3uA1 SER 78 HA -0.95 0.06 0.30 -0.75 4.49 3.14 1w3uA1 SER 78 HB2 -0.06 0.09 0.05 -0.04 3.95 3.99 1w3uA1 SER 78 HB3 0.05 0.09 -0.02 -0.04 3.93 4.01 1w3uA1 THR 79 H -0.13 0.34 -0.46 -0.55 8.28 7.48 1w3uA1 THR 79 HA -0.03 0.08 0.54 -0.75 4.39 4.23 1w3uA1 THR 79 HB -0.07 0.09 -0.09 -0.04 4.32 4.20 1w3uA1 THR 79 HG23 -0.05 0.00 -0.09 -0.04 1.22 1.04 1w3uA1 GLN 80 H -0.19 0.25 -0.30 -0.55 8.47 7.69 1w3uA1 GLN 80 HA -0.15 0.04 0.38 -0.75 4.36 3.89 1w3uA1 GLN 80 HB2 -0.44 0.07 0.04 -0.04 2.15 1.78 1w3uA1 GLN 80 HB3 -0.82 -0.01 -0.09 -0.04 2.02 1.05 1w3uA1 GLN 80 HG2 -0.12 0.06 -0.12 -0.04 2.40 2.17 1w3uA1 GLN 80 HG3 -0.20 -0.06 -0.14 -0.04 2.39 1.95 1w3uA1 GLN 80 HE21 -0.13 0.06 -0.18 -0.04 6.97 6.68 1w3uA1 GLN 80 HE22 -0.11 0.03 -0.23 -0.04 7.69 7.33 1w3uA1 PHE 81 H -0.17 0.34 -0.41 -0.55 8.34 7.54 1w3uA1 PHE 81 HA 0.07 -0.02 0.34 -0.75 4.62 4.25 1w3uA1 PHE 81 HB2 0.08 0.25 0.08 -0.04 3.15 3.51 1w3uA1 PHE 81 HB3 0.07 0.03 0.04 -0.04 3.06 3.16 1w3uA1 PHE 81 HD2 0.23 0.05 -0.08 -0.04 7.28 7.45 1w3uA1 PHE 81 HE2 0.47 -0.06 -0.07 -0.04 7.38 7.68 1w3uA1 PHE 81 HZ 0.34 -0.11 -0.05 -0.04 7.32 7.46 1w3uA1 ALA 82 H 0.09 0.28 -0.42 -0.55 8.40 7.80 1w3uA1 ALA 82 HA 0.09 0.16 0.66 -0.75 4.34 4.50 1w3uA1 ALA 82 HB3 0.04 0.01 0.03 -0.04 1.41 1.46 1w3uA1 MET 83 H -0.03 0.47 0.09 -0.55 8.47 8.45 1w3uA1 MET 83 HA -0.13 0.08 0.30 -0.75 4.52 4.03 1w3uA1 MET 83 HB2 -0.15 0.02 0.01 -0.04 2.15 2.00 1w3uA1 MET 83 HB3 -0.14 -0.09 0.01 -0.04 2.03 1.77 1w3uA1 MET 83 HG2 -0.81 -0.05 -0.20 -0.04 2.63 1.54 1w3uA1 MET 83 HG3 -0.39 0.21 0.03 -0.04 2.56 2.37 1w3uA1 MET 83 HE3 -0.70 -0.02 -0.48 -0.04 2.10 0.86 1w3uA1 ILE 84 H 0.00 0.61 -0.21 -0.55 8.25 8.10 1w3uA1 ILE 84 HA 0.11 0.00 0.40 -0.75 4.18 3.94 1w3uA1 ILE 84 HB 0.07 0.15 0.00 -0.04 1.89 2.07 1w3uA1 ILE 84 HG12 0.05 -0.02 -0.11 -0.04 1.49 1.36 1w3uA1 ILE 84 HG13 -0.05 -0.05 -0.05 -0.04 1.21 1.02 1w3uA1 ILE 84 HG23 -0.10 -0.01 -0.25 -0.04 0.93 0.52 1w3uA1 ILE 84 HD13 -0.32 -0.03 -0.21 -0.04 0.88 0.28 1w3uA1 PRO 85 HA 0.40 -0.03 0.44 -0.51 4.44 4.74 1w3uA1 PRO 85 HB2 0.19 0.09 -0.02 -0.04 2.28 2.49 1w3uA1 PRO 85 HB3 0.38 -0.05 0.05 -0.04 2.02 2.36 1w3uA1 PRO 85 HG2 0.12 0.15 0.09 -0.04 2.03 2.35 1w3uA1 PRO 85 HG3 0.18 0.02 0.06 -0.04 2.03 2.25 1w3uA1 PRO 85 HD2 0.12 -0.00 -0.42 -0.04 3.68 3.33 1w3uA1 PRO 85 HD3 0.25 0.01 0.00 -0.04 3.65 3.87 1w3uA1 MET 86 H 0.03 0.64 -0.22 -0.55 8.47 8.37 1w3uA1 MET 86 HA 0.05 0.04 0.41 -0.75 4.52 4.26 1w3uA1 MET 86 HB2 -0.09 0.04 0.14 -0.04 2.15 2.20 1w3uA1 MET 86 HB3 -0.09 -0.05 -0.01 -0.04 2.03 1.84 1w3uA1 MET 86 HG2 0.03 -0.03 0.02 -0.04 2.63 2.61 1w3uA1 MET 86 HG3 0.02 0.09 0.04 -0.04 2.56 2.67 1w3uA1 MET 86 HE3 0.00 -0.01 -0.03 -0.04 2.10 2.02 1w3uA1 ASN 87 H -0.18 0.45 -0.32 -0.55 8.53 7.94 1w3uA1 ASN 87 HA -0.19 0.07 0.66 -0.75 4.76 4.54 1w3uA1 ASN 87 HB2 -0.56 0.14 0.17 -0.04 2.88 2.59 1w3uA1 ASN 87 HB3 -0.75 -0.06 0.02 -0.04 2.79 1.96 1w3uA1 ASN 87 HD21 -0.52 0.47 0.23 -0.04 7.03 7.17 1w3uA1 ASN 87 HD22 -0.43 0.46 0.16 -0.04 7.74 7.90 1w3uA1 PHE 88 H 0.02 0.39 -0.01 -0.55 8.34 8.19 1w3uA1 PHE 88 HA 0.12 0.23 0.93 -0.75 4.62 5.15 1w3uA1 PHE 88 HB2 0.19 -0.02 -0.08 -0.04 3.15 3.20 1w3uA1 PHE 88 HB3 0.24 0.04 0.03 -0.04 3.06 3.33 1w3uA1 PHE 88 HD2 -0.04 0.03 -0.07 -0.04 7.28 7.16 1w3uA1 PHE 88 HE2 -0.08 0.05 -0.10 -0.04 7.38 7.21 1w3uA1 PHE 88 HZ -0.20 -0.08 -0.14 -0.04 7.32 6.86 1w3uA1 LEU 89 H 0.24 0.69 0.01 -0.55 8.37 8.76 1w3uA1 LEU 89 HA 0.19 0.04 0.60 -0.75 4.35 4.42 1w3uA1 LEU 89 HB2 0.29 -0.15 0.02 -0.04 1.64 1.75 1w3uA1 LEU 89 HB3 0.18 0.20 0.12 -0.04 1.64 2.10 1w3uA1 LEU 89 HG 0.09 0.01 -0.14 -0.04 1.64 1.56 1w3uA1 LEU 89 HD13 0.03 0.03 -0.22 -0.04 0.93 0.74 1w3uA1 LEU 89 HD23 0.11 -0.05 -0.25 -0.04 0.89 0.66 1w3uA1 LYS 90 H 0.13 0.30 0.04 -0.55 8.42 8.34 1w3uA1 LYS 90 HA 0.09 0.06 0.39 -0.75 4.32 4.10 1w3uA1 LYS 90 HB2 0.07 -0.00 0.03 -0.04 1.87 1.93 1w3uA1 LYS 90 HB3 0.07 -0.03 0.08 -0.04 1.79 1.87 1w3uA1 LYS 90 HG2 0.10 -0.01 -0.04 -0.04 1.46 1.47 1w3uA1 LYS 90 HG3 0.14 0.14 -0.07 -0.04 1.46 1.63 1w3uA1 LYS 90 HD2 0.08 -0.01 0.03 -0.04 1.69 1.75 1w3uA1 LYS 90 HD3 0.07 -0.07 0.03 -0.04 1.68 1.67 1w3uA1 LYS 90 HE2 0.10 -0.06 0.05 -0.04 2.99 3.04 1w3uA1 LYS 90 HE3 0.15 0.10 0.06 -0.04 2.99 3.27 1w3uA1 GLU 91 H 0.05 0.08 0.18 -0.55 8.60 8.36 1w3uA1 GLU 91 HA 0.03 0.06 0.61 -0.75 4.29 4.24 1w3uA1 GLY 92 H 0.02 0.12 0.24 -0.55 8.43 8.25 1w3uA1 GLY 92 HA2 0.01 -0.05 0.36 -0.51 4.01 3.82 1w3uA1 GLY 92 HA3 0.01 0.08 0.59 -0.51 4.01 4.19 1w3uA1 GLN 93 H 0.03 0.54 -0.15 -0.55 8.47 8.34 1w3uA1 GLN 93 HA 0.01 0.22 0.92 -0.75 4.36 4.75 1w3uA1 GLN 93 HB2 0.04 0.02 0.01 -0.04 2.15 2.19 1w3uA1 GLN 93 HB3 0.01 -0.01 0.06 -0.04 2.02 2.05 1w3uA1 GLN 93 HG2 0.02 -0.01 -0.15 -0.04 2.40 2.21 1w3uA1 GLN 93 HG3 0.04 0.00 -0.22 -0.04 2.39 2.17 1w3uA1 GLN 93 HE21 0.05 0.06 0.00 -0.04 6.97 7.04 1w3uA1 GLN 93 HE22 0.03 -0.02 -0.12 -0.04 7.69 7.53 1w3uA1 THR 94 H -0.02 0.53 0.33 -0.55 8.28 8.57 1w3uA1 THR 94 HA -0.00 0.35 0.82 -0.75 4.39 4.80 1w3uA1 THR 94 HB -0.02 -0.09 -0.08 -0.04 4.32 4.09 1w3uA1 THR 94 HG23 0.04 -0.01 -0.50 -0.04 1.22 0.71 1w3uA1 ALA 95 H -0.02 0.78 0.34 -0.55 8.40 8.95 1w3uA1 ALA 95 HA -0.68 0.06 0.73 -0.75 4.34 3.70 1w3uA1 ALA 95 HB3 -0.07 0.00 0.03 -0.04 1.41 1.33 1w3uA1 ASN 96 H -0.36 0.62 0.38 -0.55 8.53 8.62 1w3uA1 ASN 96 HA 0.09 0.25 1.04 -0.75 4.76 5.38 1w3uA1 ASN 96 HB2 -0.05 0.15 0.30 -0.04 2.88 3.24 1w3uA1 ASN 96 HB3 0.03 -0.07 0.03 -0.04 2.79 2.74 1w3uA1 ASN 96 HD21 0.02 -0.08 -0.11 -0.04 7.03 6.82 1w3uA1 ASN 96 HD22 -0.07 0.15 0.00 -0.04 7.74 7.79 1w3uA1 TYR 97 H 0.18 0.64 0.51 -0.55 8.29 9.07 1w3uA1 TYR 97 HA 0.16 0.26 1.11 -0.75 4.56 5.33 1w3uA1 TYR 97 HB2 0.02 -0.01 0.06 -0.04 3.06 3.08 1w3uA1 TYR 97 HB3 0.07 -0.03 -0.10 -0.04 2.98 2.88 1w3uA1 TYR 97 HD2 0.01 0.02 -0.20 -0.04 7.15 6.94 1w3uA1 TYR 97 HE2 -0.40 -0.01 -0.17 -0.04 6.85 6.23 1w3uA1 VAL 98 H 0.21 0.74 0.38 -0.55 8.24 9.02 1w3uA1 VAL 98 HA 0.13 0.16 0.90 -0.75 4.13 4.56 1w3uA1 VAL 98 HB 0.17 -0.09 0.25 -0.04 2.12 2.41 1w3uA1 VAL 98 HG13 0.24 -0.02 -0.19 -0.04 0.97 0.96 1w3uA1 VAL 98 HG23 0.04 0.04 -0.13 -0.04 0.95 0.85 1w3uA1 MET 99 H 0.14 0.77 0.30 -0.55 8.47 9.14 1w3uA1 MET 99 HA 0.15 0.03 0.69 -0.75 4.52 4.64 1w3uA1 MET 99 HB2 0.13 -0.06 0.35 -0.04 2.15 2.53 1w3uA1 MET 99 HB3 0.14 -0.04 0.06 -0.04 2.03 2.15 1w3uA1 MET 99 HG2 0.09 0.16 0.01 -0.04 2.63 2.86 1w3uA1 MET 99 HG3 0.06 0.02 0.00 -0.04 2.56 2.60 1w3uA1 MET 99 HE3 -0.01 -0.03 -0.18 -0.04 2.10 1.85 1w3uA1 THR 100 H 0.13 0.12 0.20 -0.55 8.28 8.18 1w3uA1 THR 100 HA 0.23 0.15 0.80 -0.75 4.39 4.82 1w3uA1 THR 100 HB 0.04 0.07 0.09 -0.04 4.32 4.49 1w3uA1 THR 100 HG23 0.24 0.03 -0.24 -0.04 1.22 1.21 1w3uA1 GLY 101 H -0.20 0.13 0.05 -0.55 8.43 7.86 1w3uA1 GLY 101 HA2 -1.43 0.19 0.20 -0.51 4.01 2.45 1w3uA1 GLY 101 HA3 -0.40 0.21 0.87 -0.51 4.01 4.18 1w3uA1 SER 102 H -0.28 0.20 0.14 -0.55 8.46 7.98 1w3uA1 SER 102 HA -0.31 0.16 0.13 -0.75 4.49 3.71 1w3uA1 SER 102 HB2 -0.56 -0.09 0.10 -0.04 3.95 3.35 1w3uA1 SER 102 HB3 -0.56 0.09 0.03 -0.04 3.93 3.45 1w3uA1 TRP 103 H 0.04 0.02 -0.07 -0.55 7.97 7.41 1w3uA1 TRP 103 HA 0.03 0.20 0.61 -0.75 4.62 4.71 1w3uA1 TRP 103 HB2 0.06 -0.05 0.12 -0.04 3.23 3.33 1w3uA1 TRP 103 HB3 0.18 0.06 0.04 -0.04 3.23 3.48 1w3uA1 TRP 103 HD1 0.01 -0.25 0.12 -0.04 7.22 7.06 1w3uA1 TRP 103 HE1 -0.01 0.11 -0.02 -0.04 10.20 10.24 1w3uA1 TRP 103 HE3 0.40 -0.02 0.06 -0.04 7.59 7.98 1w3uA1 TRP 103 HZ2 0.09 0.09 -0.03 -0.04 7.44 7.55 1w3uA1 TRP 103 HZ3 0.36 0.04 -0.02 -0.04 7.13 7.47 1w3uA1 TRP 103 HH2 0.12 0.05 -0.02 -0.04 7.19 7.30 1w3uA1 ALA 104 H 0.13 0.01 -0.19 -0.55 8.40 7.81 1w3uA1 ALA 104 HA 0.17 0.13 0.57 -0.75 4.34 4.45 1w3uA1 ALA 104 HB3 0.13 0.05 0.18 -0.04 1.41 1.73 1w3uA1 SER 105 H -0.10 0.49 -0.18 -0.55 8.46 8.13 1w3uA1 SER 105 HA -0.10 0.04 0.37 -0.75 4.49 4.05 1w3uA1 SER 105 HB2 -0.16 0.09 0.08 -0.04 3.95 3.91 1w3uA1 SER 105 HB3 -0.10 0.03 -0.02 -0.04 3.93 3.80 1w3uA1 LYS 106 H -0.13 0.35 -0.19 -0.55 8.42 7.90 1w3uA1 LYS 106 HA -0.10 0.07 0.46 -0.75 4.32 4.00 1w3uA1 LYS 106 HB2 0.16 0.02 0.16 -0.04 1.87 2.18 1w3uA1 LYS 106 HB3 0.24 -0.01 0.00 -0.04 1.79 1.98 1w3uA1 LYS 106 HG2 -0.20 0.05 0.08 -0.04 1.46 1.34 1w3uA1 LYS 106 HG3 -0.32 -0.07 0.03 -0.04 1.46 1.05 1w3uA1 LYS 106 HD2 0.18 -0.00 0.02 -0.04 1.69 1.84 1w3uA1 LYS 106 HD3 -0.01 0.02 0.02 -0.04 1.68 1.68 1w3uA1 LYS 106 HE2 -0.16 -0.02 -0.01 -0.04 2.99 2.76 1w3uA1 LYS 106 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.89 1w3uA1 ALA 107 H -0.42 0.38 -0.26 -0.55 8.40 7.55 1w3uA1 ALA 107 HA -0.97 0.03 0.39 -0.75 4.34 3.03 1w3uA1 ALA 107 HB3 -0.43 0.01 0.08 -0.04 1.41 1.03 1w3uA1 LEU 108 H -0.38 0.59 -0.06 -0.55 8.37 7.97 1w3uA1 LEU 108 HA -1.10 0.05 0.39 -0.75 4.35 2.93 1w3uA1 LEU 108 HB2 -0.36 -0.04 0.04 -0.04 1.64 1.23 1w3uA1 LEU 108 HB3 -0.23 0.07 0.09 -0.04 1.64 1.54 1w3uA1 LEU 108 HG -0.18 0.03 -0.32 -0.04 1.64 1.13 1w3uA1 LEU 108 HD13 -0.27 -0.01 -0.04 -0.04 0.93 0.56 1w3uA1 LEU 108 HD23 -0.07 -0.02 -0.08 -0.04 0.89 0.68 1w3uA1 LYS 109 H -0.20 0.51 -0.20 -0.55 8.42 7.98 1w3uA1 LYS 109 HA -0.09 -0.00 0.38 -0.75 4.32 3.86 1w3uA1 LYS 109 HB2 -0.09 0.15 0.20 -0.04 1.87 2.08 1w3uA1 LYS 109 HB3 -0.04 0.01 -0.05 -0.04 1.79 1.68 1w3uA1 LYS 109 HG2 -0.04 -0.01 0.04 -0.04 1.46 1.42 1w3uA1 LYS 109 HG3 -0.06 -0.02 0.02 -0.04 1.46 1.36 1w3uA1 LYS 109 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.61 1w3uA1 LYS 109 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.54 1w3uA1 LYS 109 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.92 1w3uA1 LYS 109 HE3 0.00 0.06 -0.07 -0.04 2.99 2.94 1w3uA1 GLU 110 H -0.09 0.39 -0.26 -0.55 8.60 8.09 1w3uA1 GLU 110 HA 0.03 0.02 0.45 -0.75 4.29 4.03 1w3uA1 GLU 110 HB2 0.07 0.13 0.03 -0.04 2.09 2.28 1w3uA1 GLU 110 HB3 0.11 0.03 -0.31 -0.04 1.99 1.78 1w3uA1 GLU 110 HG2 0.19 0.06 0.01 -0.04 2.34 2.56 1w3uA1 GLU 110 HG3 0.25 -0.05 -0.11 -0.04 2.34 2.40 1w3uA1 ALA 111 H -0.11 0.42 -0.10 -0.55 8.40 8.06 1w3uA1 ALA 111 HA 0.11 0.04 0.44 -0.75 4.34 4.17 1w3uA1 ALA 111 HB3 0.06 0.01 0.08 -0.04 1.41 1.52 1w3uA1 LYS 112 H -0.06 0.45 -0.25 -0.55 8.42 8.00 1w3uA1 LYS 112 HA 0.01 0.20 0.44 -0.75 4.32 4.21 1w3uA1 LYS 112 HB2 -0.03 0.16 0.12 -0.04 1.87 2.08 1w3uA1 LYS 112 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.71 1w3uA1 LYS 112 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.41 1w3uA1 LYS 112 HG3 -0.07 0.09 0.01 -0.04 1.46 1.45 1w3uA1 LYS 112 HD2 -0.05 -0.02 -0.05 -0.04 1.69 1.54 1w3uA1 LYS 112 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.61 1w3uA1 LYS 112 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1w3uA1 LYS 112 HE3 -0.05 -0.04 -0.09 -0.04 2.99 2.76 1w3uA1 LEU 113 H 0.01 0.33 -0.39 -0.55 8.37 7.78 1w3uA1 LEU 113 HA 0.02 -0.01 0.47 -0.75 4.35 4.08 1w3uA1 LEU 113 HB2 0.03 0.20 0.10 -0.04 1.64 1.93 1w3uA1 LEU 113 HB3 0.03 -0.08 0.05 -0.04 1.64 1.60 1w3uA1 LEU 113 HG 0.01 0.14 0.11 -0.04 1.64 1.86 1w3uA1 LEU 113 HD13 0.03 -0.04 0.02 -0.04 0.93 0.91 1w3uA1 LEU 113 HD23 0.01 -0.03 0.01 -0.04 0.89 0.84 1w3uA1 ILE 114 H 0.05 0.47 -0.33 -0.55 8.25 7.88 1w3uA1 ILE 114 HA 0.05 0.07 0.59 -0.75 4.18 4.14 1w3uA1 ILE 114 HB 0.10 0.07 0.05 -0.04 1.89 2.06 1w3uA1 ILE 114 HG12 0.07 0.18 0.03 -0.04 1.49 1.73 1w3uA1 ILE 114 HG13 0.07 -0.04 -0.02 -0.04 1.21 1.18 1w3uA1 ILE 114 HG23 0.09 -0.03 -0.28 -0.04 0.93 0.67 1w3uA1 ILE 114 HD13 0.05 -0.02 -0.18 -0.04 0.88 0.68 1w3uA1 GLY 115 H 0.05 0.47 0.09 -0.55 8.43 8.49 1w3uA1 GLY 115 HA2 0.03 0.01 0.29 -0.51 4.01 3.83 1w3uA1 GLY 115 HA3 0.05 0.09 0.43 -0.51 4.01 4.08 1w3uA1 ASP 116 H 0.03 0.18 0.18 -0.55 8.40 8.24 1w3uA1 ASP 116 HA 0.03 0.03 0.42 -0.75 4.63 4.35 1w3uA1 ASP 116 HB2 0.02 0.21 0.20 -0.04 2.71 3.11 1w3uA1 ASP 116 HB3 0.02 -0.01 0.00 -0.04 2.70 2.67 1w3uA1 THR 117 H 0.04 0.15 0.26 -0.55 8.28 8.19 1w3uA1 THR 117 HA 0.09 0.25 1.03 -0.75 4.39 5.01 1w3uA1 THR 117 HB 0.09 -0.04 0.08 -0.04 4.32 4.40 1w3uA1 THR 117 HG23 0.04 0.06 -0.23 -0.04 1.22 1.05 1w3uA1 HIS 118 H 0.18 0.68 0.36 -0.55 8.41 9.09 1w3uA1 HIS 118 HA 0.04 0.10 0.58 -0.75 4.63 4.59 1w3uA1 HIS 118 HB2 0.02 0.08 -0.22 -0.04 3.26 3.10 1w3uA1 HIS 118 HB3 0.02 -0.04 -0.09 -0.04 3.20 3.05 1w3uA1 HIS 118 HD2 0.02 -0.02 0.09 -0.04 6.97 7.02 1w3uA1 HIS 118 HE1 0.02 0.02 -0.02 -0.04 7.75 7.72 1w3uA1 VAL 119 H -0.23 0.18 0.12 -0.55 8.24 7.76 1w3uA1 VAL 119 HA -0.05 0.16 0.96 -0.75 4.13 4.44 1w3uA1 VAL 119 HB -0.12 0.02 0.18 -0.04 2.12 2.16 1w3uA1 VAL 119 HG13 -0.03 0.00 -0.13 -0.04 0.97 0.78 1w3uA1 VAL 119 HG23 -0.01 -0.00 0.01 -0.04 0.95 0.90 1w3uA1 ALA 120 H -0.05 0.53 0.36 -0.55 8.40 8.69 1w3uA1 ALA 120 HA -0.14 0.16 0.61 -0.75 4.34 4.22 1w3uA1 ALA 120 HB3 0.04 0.01 -0.00 -0.04 1.41 1.41 1w3uA1 ALA 121 H 0.01 0.32 0.22 -0.55 8.40 8.40 1w3uA1 ALA 121 HA 0.03 0.14 0.48 -0.75 4.34 4.24 1w3uA1 ALA 121 HB3 0.07 0.03 -0.00 -0.04 1.41 1.46 1w3uA1 SER 122 H 0.05 0.34 0.22 -0.55 8.46 8.52 1w3uA1 SER 122 HA 0.12 0.23 0.92 -0.75 4.49 5.00 1w3uA1 SER 122 HB2 0.05 0.10 -0.13 -0.04 3.95 3.93 1w3uA1 SER 122 HB3 0.02 0.05 0.01 -0.04 3.93 3.98 1w3uA1 SER 123 H 0.16 0.61 0.32 -0.55 8.46 9.00 1w3uA1 SER 123 HA -0.01 0.25 0.89 -0.75 4.49 4.87 1w3uA1 SER 123 HB2 0.02 0.01 0.06 -0.04 3.95 4.00 1w3uA1 SER 123 HB3 0.07 0.07 0.03 -0.04 3.93 4.06 1w3uA1 GLU 124 H -0.09 0.14 -0.08 -0.55 8.60 8.03 1w3uA1 GLU 124 HA -1.33 0.06 0.35 -0.75 4.29 2.61 1w3uA1 GLU 124 HB2 -0.15 -0.01 0.06 -0.04 2.09 1.95 1w3uA1 GLU 124 HB3 -0.11 0.02 0.04 -0.04 1.99 1.89 1w3uA1 GLU 124 HG2 -0.12 0.05 -0.19 -0.04 2.34 2.04 1w3uA1 GLU 124 HG3 -0.30 -0.01 0.02 -0.04 2.34 2.01 1w3uA1 ALA 125 H -0.12 0.11 -0.28 -0.55 8.40 7.56 1w3uA1 ALA 125 HA -0.10 0.12 0.41 -0.75 4.34 4.02 1w3uA1 ALA 125 HB3 -0.05 0.03 0.04 -0.04 1.41 1.39 1w3uA1 SER 126 H -0.13 0.20 -0.38 -0.55 8.46 7.60 1w3uA1 SER 126 HA -0.06 0.28 0.88 -0.75 4.49 4.84 1w3uA1 SER 126 HB2 -0.03 0.03 0.19 -0.04 3.95 4.09 1w3uA1 SER 126 HB3 -0.04 0.05 0.06 -0.04 3.93 3.96 1w3uA1 ASN 127 H -0.21 0.49 -0.39 -0.55 8.53 7.87 1w3uA1 ASN 127 HA -0.28 0.06 0.32 -0.75 4.76 4.10 1w3uA1 ASN 127 HB2 -0.06 -0.00 -0.10 -0.04 2.88 2.68 1w3uA1 ASN 127 HB3 -0.02 0.12 0.21 -0.04 2.79 3.06 1w3uA1 ASN 127 HD21 0.02 0.02 0.05 -0.04 7.03 7.08 1w3uA1 ASN 127 HD22 0.01 0.04 0.05 -0.04 7.74 7.80 1w3uA1 TYR 128 H -0.32 0.41 -0.24 -0.55 8.29 7.59 1w3uA1 TYR 128 HA -0.01 -0.07 0.08 -0.75 4.56 3.81 1w3uA1 TYR 128 HB2 -0.01 0.27 -0.10 -0.04 3.06 3.17 1w3uA1 TYR 128 HB3 -0.01 0.06 0.03 -0.04 2.98 3.01 1w3uA1 TYR 128 HD2 -0.01 0.10 -0.36 -0.04 7.15 6.85 1w3uA1 TYR 128 HE2 -0.01 0.02 -0.17 -0.04 6.85 6.66 1w3uA1 MET 129 H -0.00 0.43 -0.47 -0.55 8.47 7.88 1w3uA1 MET 129 HA 0.03 0.16 0.52 -0.75 4.52 4.47 1w3uA1 MET 129 HB2 -0.01 0.00 0.08 -0.04 2.15 2.18 1w3uA1 MET 129 HB3 -0.00 -0.19 0.11 -0.04 2.03 1.91 1w3uA1 MET 129 HG2 0.02 0.14 0.05 -0.04 2.63 2.80 1w3uA1 MET 129 HG3 0.00 0.17 0.05 -0.04 2.56 2.74 1w3uA1 MET 129 HE3 0.00 -0.07 -0.05 -0.04 2.10 1.95 1w3uA1 THR 130 H -0.01 0.07 -0.19 -0.55 8.28 7.61 1w3uA1 THR 130 HA -0.02 0.15 0.89 -0.75 4.39 4.66 1w3uA1 THR 130 HB -0.01 -0.07 0.11 -0.04 4.32 4.31 1w3uA1 THR 130 HG23 -0.01 0.05 -0.08 -0.04 1.22 1.14 1w3uA1 LEU 131 H -0.06 0.15 0.01 -0.55 8.37 7.93 1w3uA1 LEU 131 HA -0.05 0.01 0.32 -0.75 4.35 3.88 1w3uA1 LEU 131 HB2 -0.14 0.01 0.02 -0.04 1.64 1.49 1w3uA1 LEU 131 HB3 -0.29 0.09 -0.04 -0.04 1.64 1.35 1w3uA1 LEU 131 HG -0.20 0.01 -0.04 -0.04 1.64 1.37 1w3uA1 LEU 131 HD13 -0.52 -0.02 -0.19 -0.04 0.93 0.16 1w3uA1 LEU 131 HD23 -0.53 -0.02 -0.09 -0.04 0.89 0.21 1w3uA1 PRO 132 HA 0.07 0.10 0.50 -0.51 4.44 4.59 1w3uA1 PRO 132 HB2 0.12 0.10 -0.14 -0.04 2.28 2.32 1w3uA1 PRO 132 HB3 0.09 0.05 -0.05 -0.04 2.02 2.07 1w3uA1 PRO 132 HG2 0.30 0.04 -0.14 -0.04 2.03 2.19 1w3uA1 PRO 132 HG3 0.17 -0.09 -0.26 -0.04 2.03 1.81 1w3uA1 PRO 132 HD2 0.16 0.09 0.07 -0.04 3.68 3.96 1w3uA1 PRO 132 HD3 0.09 0.08 0.06 -0.04 3.65 3.84 1w3uA1 LYS 133 H 0.06 0.13 0.14 -0.55 8.42 8.19 1w3uA1 LYS 133 HA 0.09 0.12 0.75 -0.75 4.32 4.52 1w3uA1 LYS 133 HB2 0.04 -0.01 0.15 -0.04 1.87 2.01 1w3uA1 LYS 133 HB3 0.03 -0.05 0.01 -0.04 1.79 1.74 1w3uA1 LYS 133 HG2 0.04 0.08 -0.04 -0.04 1.46 1.50 1w3uA1 LYS 133 HG3 0.03 0.01 0.05 -0.04 1.46 1.50 1w3uA1 LYS 133 HD2 0.02 -0.05 0.00 -0.04 1.69 1.63 1w3uA1 LYS 133 HD3 0.02 0.04 -0.01 -0.04 1.68 1.69 1w3uA1 LYS 133 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 1w3uA1 LYS 133 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1w3uA1 LEU 134 H 0.06 0.14 0.10 -0.55 8.37 8.12 1w3uA1 LEU 134 HA 0.03 0.21 0.67 -0.75 4.35 4.50 1w3uA1 LEU 134 HB2 -0.05 0.01 -0.03 -0.04 1.64 1.53 1w3uA1 LEU 134 HB3 -0.05 0.07 -0.10 -0.04 1.64 1.52 1w3uA1 LEU 134 HG 0.10 0.13 -0.20 -0.04 1.64 1.62 1w3uA1 LEU 134 HD13 -0.31 -0.00 -0.09 -0.04 0.93 0.49 1w3uA1 LEU 134 HD23 0.06 0.00 -0.29 -0.04 0.89 0.63 1w3uA1 GLN 135 H 0.01 -0.02 -0.03 -0.55 8.47 7.88 1w3uA1 GLN 135 HA -0.01 0.04 0.26 -0.75 4.36 3.90 1w3uA1 GLU 136 H 0.01 -0.09 -0.53 -0.55 8.60 7.44 1w3uA1 GLU 136 HA 0.00 0.17 0.82 -0.75 4.29 4.53 1w3uA1 ILE 137 H 0.02 -0.05 0.01 -0.55 8.25 7.68 1w3uA1 ILE 137 HA 0.02 -0.05 0.40 -0.75 4.18 3.80 1w3uA1 ILE 137 HB 0.00 0.27 -0.09 -0.04 1.89 2.03 1w3uA1 ILE 137 HG12 0.03 0.06 0.04 -0.04 1.49 1.58 1w3uA1 ILE 137 HG13 0.02 -0.06 -0.00 -0.04 1.21 1.13 1w3uA1 ILE 137 HG23 0.02 -0.00 -0.33 -0.04 0.93 0.57 1w3uA1 ILE 137 HD13 0.01 -0.03 -0.16 -0.04 0.88 0.65 1w3uA1 GLN 138 H 0.03 0.13 0.15 -0.55 8.47 8.24 1w3uA1 GLN 138 HA 0.02 0.27 1.00 -0.75 4.36 4.89 1w3uA1 LEU 139 H 0.01 0.30 0.17 -0.55 8.37 8.31 1w3uA1 LEU 139 HA 0.04 0.14 0.80 -0.75 4.35 4.58 1w3uA1 LEU 139 HB2 0.00 0.09 -0.06 -0.04 1.64 1.63 1w3uA1 LEU 139 HB3 0.01 -0.06 0.08 -0.04 1.64 1.63 1w3uA1 LEU 139 HG 0.01 0.05 -0.35 -0.04 1.64 1.31 1w3uA1 LEU 139 HD13 -0.01 0.01 -0.12 -0.04 0.93 0.77 1w3uA1 LEU 139 HD23 0.05 0.11 -0.14 -0.04 0.89 0.87 1w3uA1 GLN 140 H -0.01 0.10 0.08 -0.55 8.47 8.10 1w3uA1 GLN 140 HA -0.01 0.20 0.71 -0.75 4.36 4.50 1w3uA1 GLN 140 HB2 -0.03 -0.03 0.02 -0.04 2.15 2.07 1w3uA1 GLN 140 HB3 -0.03 -0.02 0.15 -0.04 2.02 2.08 1w3uA1 GLN 140 HG2 -0.04 0.05 -0.17 -0.04 2.40 2.20 1w3uA1 GLN 140 HG3 -0.06 -0.00 0.00 -0.04 2.39 2.29 1w3uA1 GLN 140 HE21 -0.17 0.02 -0.04 -0.04 6.97 6.73 1w3uA1 GLN 140 HE22 -0.19 0.01 -0.07 -0.04 7.69 7.41 1w3uA1 ASP 141 H -0.01 0.13 0.18 -0.55 8.40 8.14 1w3uA1 ASP 141 HA -0.01 0.16 0.60 -0.75 4.63 4.63 1w3uA1 ASP 141 HB2 -0.01 -0.02 0.17 -0.04 2.71 2.81 1w3uA1 ASP 141 HB3 -0.01 -0.00 0.08 -0.04 2.70 2.73 1w3uA1 ASN 142 H -0.02 -0.02 -0.08 -0.55 8.53 7.87 1w3uA1 ASN 142 HA -0.00 0.25 0.35 -0.75 4.76 4.61 1w3uA1 ASN 142 HB2 -0.02 -0.05 0.11 -0.04 2.88 2.88 1w3uA1 ASN 142 HB3 -0.00 0.23 0.20 -0.04 2.79 3.18 1w3uA1 ASN 142 HD21 -0.01 -0.01 0.03 -0.04 7.03 6.99 1w3uA1 ASN 142 HD22 -0.02 0.00 0.04 -0.04 7.74 7.72 1w3uA1 ALA 143 H -0.01 0.19 -0.94 -0.55 8.40 7.09 1w3uA1 ALA 143 HA -0.04 0.11 0.71 -0.75 4.34 4.36 1w3uA1 ALA 143 HB3 -0.02 -0.02 0.01 -0.04 1.41 1.33 1w3uA1 ALA 144 H -0.10 0.54 0.30 -0.55 8.40 8.60 1w3uA1 ALA 144 HA 0.04 0.12 0.52 -0.75 4.34 4.27 1w3uA1 ALA 144 HB3 -0.00 0.01 -0.04 -0.04 1.41 1.33 1w3uA1 TYR 145 H -0.20 0.19 0.13 -0.55 8.29 7.86 1w3uA1 TYR 145 HA -0.06 0.20 0.39 -0.75 4.56 4.33 1w3uA1 TYR 145 HB2 -0.07 0.04 -0.01 -0.04 3.06 2.99 1w3uA1 TYR 145 HB3 -0.09 0.26 -0.03 -0.04 2.98 3.08 1w3uA1 TYR 145 HD2 0.02 0.10 -0.50 -0.04 7.15 6.72 1w3uA1 TYR 145 HE2 -0.07 -0.02 -0.23 -0.04 6.85 6.49 1w3uA1 LEU 146 H 0.09 0.74 0.25 -0.55 8.37 8.90 1w3uA1 LEU 146 HA -0.02 0.20 0.95 -0.75 4.35 4.73 1w3uA1 LEU 146 HB2 -0.01 0.03 -0.04 -0.04 1.64 1.58 1w3uA1 LEU 146 HB3 -0.03 0.01 0.12 -0.04 1.64 1.70 1w3uA1 LEU 146 HG -0.02 -0.06 -0.36 -0.04 1.64 1.15 1w3uA1 LEU 146 HD13 0.00 0.01 -0.19 -0.04 0.93 0.71 1w3uA1 LEU 146 HD23 -0.04 0.00 -0.15 -0.04 0.89 0.66 1w3uA1 HIS 147 H -0.07 0.74 0.37 -0.55 8.41 8.91 1w3uA1 HIS 147 HA 0.03 0.32 1.07 -0.75 4.63 5.29 1w3uA1 HIS 147 HB2 -0.05 0.04 -0.05 -0.04 3.26 3.15 1w3uA1 HIS 147 HB3 -0.86 -0.02 0.14 -0.04 3.20 2.42 1w3uA1 HIS 147 HD2 0.17 0.04 -0.15 -0.04 6.97 6.98 1w3uA1 HIS 147 HE1 0.30 -0.14 -0.17 -0.04 7.75 7.69 1w3uA1 LEU 148 H -0.24 0.73 0.46 -0.55 8.37 8.77 1w3uA1 LEU 148 HA 0.19 0.14 0.86 -0.75 4.35 4.78 1w3uA1 LEU 148 HB2 0.04 -0.03 0.04 -0.04 1.64 1.65 1w3uA1 LEU 148 HB3 -0.02 0.05 -0.07 -0.04 1.64 1.56 1w3uA1 LEU 148 HG -0.08 0.11 -0.05 -0.04 1.64 1.58 1w3uA1 LEU 148 HD13 -0.02 -0.03 -0.37 -0.04 0.93 0.47 1w3uA1 LEU 148 HD23 -0.23 0.02 -0.12 -0.04 0.89 0.53 1w3uA1 THR 149 H 0.28 0.25 0.11 -0.55 8.28 8.37 1w3uA1 THR 149 HA 0.05 0.14 0.93 -0.75 4.39 4.76 1w3uA1 THR 149 HB 0.24 -0.02 0.07 -0.04 4.32 4.57 1w3uA1 THR 149 HG23 0.19 -0.04 -0.10 -0.04 1.22 1.23 1w3uA1 SER 150 H -0.00 0.49 0.12 -0.55 8.46 8.53 1w3uA1 SER 150 HA 0.49 0.10 0.17 -0.75 4.49 4.50 1w3uA1 SER 150 HB2 0.28 0.13 -0.05 -0.04 3.95 4.27 1w3uA1 SER 150 HB3 -0.01 0.01 -0.08 -0.04 3.93 3.81 1w3uA1 ASN 151 H 0.09 0.08 -0.15 -0.55 8.53 8.00 1w3uA1 ASN 151 HA 0.08 0.34 0.87 -0.75 4.76 5.30 1w3uA1 ASN 151 HB2 0.09 0.10 -0.27 -0.04 2.88 2.76 1w3uA1 ASN 151 HB3 0.07 -0.23 -0.11 -0.04 2.79 2.48 1w3uA1 ASN 151 HD21 0.11 0.06 -0.28 -0.04 7.03 6.88 1w3uA1 ASN 151 HD22 0.12 -0.21 -0.29 -0.04 7.74 7.31 1w3uA1 GLU 152 H 0.06 0.88 0.20 -0.55 8.60 9.20 1w3uA1 GLU 152 HA 0.21 -0.08 0.69 -0.75 4.29 4.35 1w3uA1 GLU 152 HB2 0.03 0.18 0.25 -0.04 2.09 2.51 1w3uA1 GLU 152 HB3 0.04 -0.21 0.14 -0.04 1.99 1.92 1w3uA1 GLU 152 HG2 0.11 0.11 -0.17 -0.04 2.34 2.36 1w3uA1 GLU 152 HG3 0.03 0.30 -0.12 -0.04 2.34 2.51 1w3uA1 THR 153 H 0.34 0.15 0.21 -0.55 8.28 8.42 1w3uA1 THR 153 HA 0.14 0.15 0.08 -0.75 4.39 4.01 1w3uA1 THR 153 HB 0.44 -0.05 -0.01 -0.04 4.32 4.66 1w3uA1 THR 153 HG23 0.21 0.05 -0.01 -0.04 1.22 1.43 1w3uA1 ILE 154 H 0.13 -0.16 -0.21 -0.55 8.25 7.47 1w3uA1 ILE 154 HA -0.09 0.27 0.66 -0.75 4.18 4.26 1w3uA1 ILE 154 HB -0.23 -0.21 0.10 -0.04 1.89 1.50 1w3uA1 ILE 154 HG12 -1.07 0.11 -0.01 -0.04 1.49 0.48 1w3uA1 ILE 154 HG13 -0.04 -0.07 -0.09 -0.04 1.21 0.97 1w3uA1 ILE 154 HG23 -0.26 0.02 -0.10 -0.04 0.93 0.55 1w3uA1 ILE 154 HD13 -0.66 -0.02 -0.02 -0.04 0.88 0.14 1w3uA1 GLU 155 H -0.01 -0.13 -0.09 -0.55 8.60 7.82 1w3uA1 GLU 155 HA -0.01 0.21 0.52 -0.75 4.29 4.26 1w3uA1 GLU 155 HB2 -0.02 -0.17 0.17 -0.04 2.09 2.03 1w3uA1 GLU 155 HB3 0.02 0.20 0.02 -0.04 1.99 2.19 1w3uA1 GLU 155 HG2 -0.01 0.12 0.03 -0.04 2.34 2.43 1w3uA1 GLU 155 HG3 -0.02 0.15 -0.04 -0.04 2.34 2.39 1w3uA1 GLY 156 H 0.04 0.33 -0.14 -0.55 8.43 8.11 1w3uA1 GLY 156 HA2 0.05 0.09 0.28 -0.51 4.01 3.93 1w3uA1 GLY 156 HA3 0.06 0.07 0.61 -0.51 4.01 4.24 1w3uA1 ALA 157 H 0.02 -0.01 0.13 -0.55 8.40 8.00 1w3uA1 ALA 157 HA -0.01 0.49 0.99 -0.75 4.34 5.06 1w3uA1 ALA 157 HB3 -0.05 -0.02 0.02 -0.04 1.41 1.32 1w3uA1 GLN 158 H -0.09 0.71 0.15 -0.55 8.47 8.69 1w3uA1 GLN 158 HA -0.03 0.07 0.96 -0.75 4.36 4.62 1w3uA1 GLN 158 HB2 0.04 -0.15 -0.24 -0.04 2.15 1.76 1w3uA1 GLN 158 HB3 0.02 0.16 -0.14 -0.04 2.02 2.02 1w3uA1 GLN 158 HG2 0.05 0.24 -0.34 -0.04 2.40 2.31 1w3uA1 GLN 158 HG3 0.09 0.00 -0.01 -0.04 2.39 2.43 1w3uA1 GLN 158 HE21 0.09 0.02 -0.09 -0.04 6.97 6.94 1w3uA1 GLN 158 HE22 0.09 -0.02 -0.13 -0.04 7.69 7.59 1w3uA1 PHE 159 H 0.14 0.54 0.29 -0.55 8.34 8.75 1w3uA1 PHE 159 HA -0.04 0.05 0.61 -0.75 4.62 4.49 1w3uA1 PHE 159 HB2 0.04 -0.03 0.11 -0.04 3.15 3.23 1w3uA1 PHE 159 HB3 -0.25 0.13 0.01 -0.04 3.06 2.91 1w3uA1 PHE 159 HD2 0.07 0.04 0.06 -0.04 7.28 7.41 1w3uA1 PHE 159 HE2 0.08 0.05 -0.03 -0.04 7.38 7.43 1w3uA1 PHE 159 HZ 0.08 -0.09 -0.09 -0.04 7.32 7.19 1w3uA1 LYS 160 H 0.02 0.11 0.23 -0.55 8.42 8.23 1w3uA1 LYS 160 HA -0.05 0.17 0.68 -0.75 4.32 4.37 1w3uA1 LYS 160 HB2 -0.03 -0.06 0.08 -0.04 1.87 1.81 1w3uA1 LYS 160 HB3 -0.04 -0.01 0.05 -0.04 1.79 1.75 1w3uA1 LYS 160 HG2 -0.02 0.03 -0.01 -0.04 1.46 1.42 1w3uA1 LYS 160 HG3 -0.02 0.09 0.05 -0.04 1.46 1.53 1w3uA1 LYS 160 HD2 -0.02 -0.00 0.07 -0.04 1.69 1.69 1w3uA1 LYS 160 HD3 -0.02 -0.06 0.02 -0.04 1.68 1.58 1w3uA1 LYS 160 HE2 -0.03 -0.07 0.02 -0.04 2.99 2.88 1w3uA1 LYS 160 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1w3uA1 ALA 161 H -0.17 0.11 0.06 -0.55 8.40 7.85 1w3uA1 ALA 161 HA -0.46 0.18 0.62 -0.75 4.34 3.94 1w3uA1 ALA 161 HB3 -0.09 0.02 -0.05 -0.04 1.41 1.24 1w3uA1 PHE 162 H -0.07 0.22 0.12 -0.55 8.34 8.06 1w3uA1 PHE 162 HA -0.18 0.18 0.90 -0.75 4.62 4.76 1w3uA1 PHE 162 HB2 -0.15 0.01 -0.08 -0.04 3.15 2.88 1w3uA1 PHE 162 HB3 -0.28 0.10 -0.06 -0.04 3.06 2.78 1w3uA1 PHE 162 HD2 -0.02 0.01 -0.13 -0.04 7.28 7.09 1w3uA1 PHE 162 HE2 0.04 -0.02 -0.16 -0.04 7.38 7.20 1w3uA1 PHE 162 HZ -0.06 -0.01 -0.17 -0.04 7.32 7.04 1w3uA1 PRO 163 HA -0.03 0.04 0.32 -0.51 4.44 4.27 1w3uA1 PRO 163 HB2 -0.06 0.18 -0.28 -0.04 2.28 2.08 1w3uA1 PRO 163 HB3 -0.05 0.03 -0.26 -0.04 2.02 1.70 1w3uA1 PRO 163 HG2 -0.12 0.05 -0.09 -0.04 2.03 1.83 1w3uA1 PRO 163 HG3 -0.09 0.02 -0.10 -0.04 2.03 1.81 1w3uA1 PRO 163 HD2 -0.04 0.06 0.09 -0.04 3.68 3.76 1w3uA1 PRO 163 HD3 -0.11 0.08 0.08 -0.04 3.65 3.65 1w3uA1 ASP 164 H -0.03 0.17 0.15 -0.55 8.40 8.14 1w3uA1 ASP 164 HA -0.07 0.11 0.78 -0.75 4.63 4.70 1w3uA1 ASP 164 HB2 -0.02 0.04 0.24 -0.04 2.71 2.93 1w3uA1 ASP 164 HB3 -0.03 -0.04 0.07 -0.04 2.70 2.67 1w3uA1 THR 165 H -0.08 0.26 0.11 -0.55 8.28 8.01 1w3uA1 THR 165 HA -0.04 0.22 0.63 -0.75 4.39 4.45 1w3uA1 THR 165 HB -0.05 -0.04 0.06 -0.04 4.32 4.25 1w3uA1 THR 165 HG23 -0.09 0.01 -0.22 -0.04 1.22 0.88 1w3uA1 GLY 166 H -0.04 -0.00 -0.18 -0.55 8.43 7.67 1w3uA1 GLY 166 HA2 -0.02 0.00 0.27 -0.51 4.01 3.75 1w3uA1 GLY 166 HA3 -0.02 0.01 0.35 -0.51 4.01 3.85 1w3uA1 SER 167 H -0.02 0.10 0.18 -0.55 8.46 8.18 1w3uA1 SER 167 HA -0.02 0.08 0.42 -0.75 4.49 4.21 1w3uA1 SER 167 HB2 -0.01 0.03 0.12 -0.04 3.95 4.05 1w3uA1 SER 167 HB3 -0.01 -0.06 0.10 -0.04 3.93 3.91 1w3uA1 VAL 168 H -0.02 0.32 -0.29 -0.55 8.24 7.70 1w3uA1 VAL 168 HA -0.01 0.25 0.69 -0.75 4.13 4.30 1w3uA1 VAL 168 HB -0.02 0.04 0.05 -0.04 2.12 2.14 1w3uA1 VAL 168 HG13 -0.01 0.02 -0.36 -0.04 0.97 0.59 1w3uA1 VAL 168 HG23 -0.01 -0.00 -0.03 -0.04 0.95 0.86 1w3uA1 PRO 169 HA -0.07 0.05 0.38 -0.51 4.44 4.29 1w3uA1 PRO 169 HB2 -0.15 -0.05 0.05 -0.04 2.28 2.10 1w3uA1 PRO 169 HB3 -0.17 -0.07 0.10 -0.04 2.02 1.83 1w3uA1 PRO 169 HG2 -0.17 0.10 0.16 -0.04 2.03 2.08 1w3uA1 PRO 169 HG3 -0.11 0.02 0.10 -0.04 2.03 1.99 1w3uA1 PRO 169 HD2 -0.00 0.27 0.17 -0.04 3.68 4.08 1w3uA1 PRO 169 HD3 -0.03 0.36 0.32 -0.04 3.65 4.26 1w3uA1 LEU 170 H -0.10 0.18 0.30 -0.55 8.37 8.20 1w3uA1 LEU 170 HA -0.07 0.21 0.93 -0.75 4.35 4.67 1w3uA1 LEU 170 HB2 -0.23 0.05 0.14 -0.04 1.64 1.56 1w3uA1 LEU 170 HB3 -0.40 0.12 0.28 -0.04 1.64 1.60 1w3uA1 LEU 170 HG -0.42 -0.11 -0.29 -0.04 1.64 0.78 1w3uA1 LEU 170 HD13 -0.15 0.03 -0.03 -0.04 0.93 0.74 1w3uA1 LEU 170 HD23 -0.79 0.02 -0.11 -0.04 0.89 -0.03 1w3uA1 ILE 171 H -0.01 0.80 0.45 -0.55 8.25 8.95 1w3uA1 ILE 171 HA 0.10 0.35 1.15 -0.75 4.18 5.03 1w3uA1 ILE 171 HB -0.02 -0.03 0.03 -0.04 1.89 1.83 1w3uA1 ILE 171 HG12 -0.12 -0.01 -0.20 -0.04 1.49 1.11 1w3uA1 ILE 171 HG13 -0.11 0.06 -0.46 -0.04 1.21 0.65 1w3uA1 ILE 171 HG23 0.08 -0.02 -0.19 -0.04 0.93 0.75 1w3uA1 ILE 171 HD13 -0.52 0.01 -0.18 -0.04 0.88 0.15 1w3uA1 GLY 172 H -0.06 0.51 0.39 -0.55 8.43 8.72 1w3uA1 GLY 172 HA2 -0.24 0.30 1.08 -0.51 4.01 4.64 1w3uA1 GLY 172 HA3 -0.33 0.00 0.25 -0.51 4.01 3.42 1w3uA1 ASP 173 H -0.34 0.68 0.37 -0.55 8.40 8.56 1w3uA1 ASP 173 HA -1.30 0.15 0.90 -0.75 4.63 3.62 1w3uA1 ASP 173 HB2 0.06 0.12 0.09 -0.04 2.71 2.94 1w3uA1 ASP 173 HB3 0.01 -0.05 0.28 -0.04 2.70 2.89 1w3uA1 MET 174 H -0.49 0.84 0.34 -0.55 8.47 8.61 1w3uA1 MET 174 HA -0.19 0.07 0.87 -0.75 4.52 4.52 1w3uA1 MET 174 HB2 -0.28 0.12 0.04 -0.04 2.15 1.99 1w3uA1 MET 174 HB3 -0.21 -0.05 0.06 -0.04 2.03 1.79 1w3uA1 MET 174 HG2 -0.39 -0.04 -0.20 -0.04 2.63 1.96 1w3uA1 MET 174 HG3 -0.53 0.07 -0.21 -0.04 2.56 1.85 1w3uA1 MET 174 HE3 -1.79 0.02 -0.14 -0.04 2.10 0.15 1w3uA1 SER 175 H -0.30 0.10 -0.21 -0.55 8.46 7.50 1w3uA1 SER 175 HA -0.19 0.03 0.49 -0.75 4.49 4.07 1w3uA1 SER 175 HB2 -0.32 0.02 0.15 -0.04 3.95 3.76 1w3uA1 SER 175 HB3 -0.28 0.07 0.10 -0.04 3.93 3.78 1w3uA1 SER 176 H -0.09 0.06 -0.22 -0.55 8.46 7.66 1w3uA1 SER 176 HA -0.08 0.22 0.56 -0.75 4.49 4.43 1w3uA1 SER 176 HB2 0.28 0.11 0.06 -0.04 3.95 4.37 1w3uA1 SER 176 HB3 0.04 -0.01 -0.02 -0.04 3.93 3.90 1w3uA1 ASP 177 H -0.03 0.22 -0.26 -0.55 8.40 7.79 1w3uA1 ASP 177 HA 0.11 0.27 0.64 -0.75 4.63 4.90 1w3uA1 ASP 177 HB2 0.09 0.06 0.04 -0.04 2.71 2.86 1w3uA1 ASP 177 HB3 0.09 -0.02 -0.33 -0.04 2.70 2.40 1w3uA1 ILE 178 H -0.04 0.28 0.02 -0.55 8.25 7.96 1w3uA1 ILE 178 HA 0.01 -0.00 0.29 -0.75 4.18 3.72 1w3uA1 ILE 178 HB -0.09 0.05 0.03 -0.04 1.89 1.83 1w3uA1 ILE 178 HG12 0.06 0.06 -0.15 -0.04 1.49 1.42 1w3uA1 ILE 178 HG13 0.05 -0.03 -0.01 -0.04 1.21 1.19 1w3uA1 ILE 178 HG23 -0.03 0.01 -0.14 -0.04 0.93 0.72 1w3uA1 ILE 178 HD13 -0.04 -0.02 -0.20 -0.04 0.88 0.58 1w3uA1 LEU 179 H 0.17 0.14 0.18 -0.55 8.37 8.31 1w3uA1 LEU 179 HA 0.08 0.03 0.28 -0.75 4.35 3.99 1w3uA1 LEU 179 HB2 0.06 0.22 0.05 -0.04 1.64 1.93 1w3uA1 LEU 179 HB3 0.05 -0.02 0.15 -0.04 1.64 1.79 1w3uA1 LEU 179 HG 0.04 -0.10 -0.32 -0.04 1.64 1.22 1w3uA1 LEU 179 HD13 0.03 0.01 -0.05 -0.04 0.93 0.88 1w3uA1 LEU 179 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 1w3uA1 SER 180 H 0.11 0.31 -0.20 -0.55 8.46 8.13 1w3uA1 SER 180 HA 0.10 0.16 0.80 -0.75 4.49 4.81 1w3uA1 SER 180 HB2 0.12 -0.00 0.02 -0.04 3.95 4.04 1w3uA1 SER 180 HB3 0.12 -0.05 -0.13 -0.04 3.93 3.83 1w3uA1 ARG 181 H 0.13 0.12 0.06 -0.55 8.46 8.22 1w3uA1 ARG 181 HA 0.07 0.22 0.68 -0.75 4.34 4.56 1w3uA1 ARG 181 HB2 0.11 0.14 0.01 -0.04 1.90 2.13 1w3uA1 ARG 181 HB3 0.09 0.07 -0.06 -0.04 1.80 1.86 1w3uA1 ARG 181 HG2 0.11 -0.00 -0.16 -0.04 1.67 1.58 1w3uA1 ARG 181 HG3 0.16 -0.18 -0.06 -0.04 1.67 1.55 1w3uA1 ARG 181 HD2 0.27 0.04 -0.29 -0.04 3.22 3.20 1w3uA1 ARG 181 HD3 0.13 0.09 -0.08 -0.04 3.22 3.32 1w3uA1 PRO 182 HA -0.02 0.05 0.60 -0.51 4.44 4.55 1w3uA1 PRO 182 HB2 0.05 0.02 -0.03 -0.04 2.28 2.28 1w3uA1 PRO 182 HB3 -0.01 0.05 0.06 -0.04 2.02 2.08 1w3uA1 PRO 182 HG2 0.02 0.06 0.02 -0.04 2.03 2.08 1w3uA1 PRO 182 HG3 0.00 -0.06 -0.09 -0.04 2.03 1.84 1w3uA1 PRO 182 HD2 0.06 0.14 0.17 -0.04 3.68 4.01 1w3uA1 PRO 182 HD3 0.04 0.30 -0.07 -0.04 3.65 3.88 1w3uA1 PHE 183 H -0.24 0.29 0.27 -0.55 8.34 8.10 1w3uA1 PHE 183 HA 0.12 0.16 0.27 -0.75 4.62 4.41 1w3uA1 PHE 183 HB2 0.33 -0.05 0.03 -0.04 3.15 3.42 1w3uA1 PHE 183 HB3 0.23 0.15 -0.05 -0.04 3.06 3.35 1w3uA1 PHE 183 HD2 0.06 0.13 -0.38 -0.04 7.28 7.05 1w3uA1 PHE 183 HE2 -0.22 -0.05 -0.09 -0.04 7.38 6.99 1w3uA1 PHE 183 HZ -0.26 -0.02 -0.08 -0.04 7.32 6.92 1w3uA1 ASP 184 H 0.35 0.19 0.05 -0.55 8.40 8.44 1w3uA1 ASP 184 HA -0.03 0.18 0.81 -0.75 4.63 4.84 1w3uA1 ASP 184 HB2 0.08 0.07 0.06 -0.04 2.71 2.88 1w3uA1 ASP 184 HB3 0.16 0.02 0.18 -0.04 2.70 3.02 1w3uA1 LEU 185 H -0.22 0.38 0.17 -0.55 8.37 8.15 1w3uA1 LEU 185 HA 0.25 0.02 0.29 -0.75 4.35 4.16 1w3uA1 LEU 185 HB2 -0.43 0.04 0.10 -0.04 1.64 1.30 1w3uA1 LEU 185 HB3 -0.39 0.05 0.08 -0.04 1.64 1.34 1w3uA1 LEU 185 HG -1.40 0.07 -0.22 -0.04 1.64 0.05 1w3uA1 LEU 185 HD13 -0.11 -0.02 -0.07 -0.04 0.93 0.69 1w3uA1 LEU 185 HD23 -0.49 0.01 -0.12 -0.04 0.89 0.24 1w3uA1 ASN 186 H -0.01 0.04 -0.31 -0.55 8.53 7.71 1w3uA1 ASN 186 HA 0.24 0.17 0.32 -0.75 4.76 4.73 1w3uA1 ASN 186 HB2 0.05 -0.04 -0.04 -0.04 2.88 2.81 1w3uA1 ASN 186 HB3 0.09 0.04 0.04 -0.04 2.79 2.91 1w3uA1 ASN 186 HD21 0.21 0.03 -0.02 -0.04 7.03 7.21 1w3uA1 ASN 186 HD22 0.27 0.05 0.00 -0.04 7.74 8.03 1w3uA1 GLN 187 H 0.13 0.52 -0.37 -0.55 8.47 8.20 1w3uA1 GLN 187 HA -0.06 0.05 0.63 -0.75 4.36 4.23 1w3uA1 GLN 187 HB2 -0.19 0.04 -0.01 -0.04 2.15 1.95 1w3uA1 GLN 187 HB3 -0.38 0.04 0.00 -0.04 2.02 1.64 1w3uA1 GLN 187 HG2 -0.01 -0.02 -0.01 -0.04 2.40 2.32 1w3uA1 GLN 187 HG3 0.08 -0.04 0.05 -0.04 2.39 2.43 1w3uA1 GLN 187 HE21 0.04 0.26 -0.10 -0.04 6.97 7.12 1w3uA1 GLN 187 HE22 -0.02 -0.06 -0.16 -0.04 7.69 7.41 1w3uA1 PHE 188 H 0.25 0.57 -0.25 -0.55 8.34 8.36 1w3uA1 PHE 188 HA -0.06 0.15 0.88 -0.75 4.62 4.83 1w3uA1 PHE 188 HB2 -0.02 0.10 -0.01 -0.04 3.15 3.18 1w3uA1 PHE 188 HB3 -0.06 -0.07 -0.18 -0.04 3.06 2.71 1w3uA1 PHE 188 HD2 -0.11 0.09 -0.20 -0.04 7.28 7.02 1w3uA1 PHE 188 HE2 -0.48 -0.05 -0.24 -0.04 7.38 6.56 1w3uA1 PHE 188 HZ -2.29 -0.03 -0.19 -0.04 7.32 4.76 1w3uA1 GLY 189 H 0.04 0.51 0.37 -0.55 8.43 8.79 1w3uA1 GLY 189 HA2 0.04 0.10 0.83 -0.51 4.01 4.47 1w3uA1 GLY 189 HA3 -0.08 0.02 0.38 -0.51 4.01 3.82 1w3uA1 LEU 190 H 0.09 0.40 0.24 -0.55 8.37 8.55 1w3uA1 LEU 190 HA 0.03 0.35 0.85 -0.75 4.35 4.83 1w3uA1 LEU 190 HB2 -0.09 0.10 -0.23 -0.04 1.64 1.38 1w3uA1 LEU 190 HB3 -0.04 -0.08 -0.06 -0.04 1.64 1.42 1w3uA1 LEU 190 HG -0.10 0.10 -0.11 -0.04 1.64 1.49 1w3uA1 LEU 190 HD13 -0.26 -0.01 -0.15 -0.04 0.93 0.47 1w3uA1 LEU 190 HD23 0.03 -0.05 -0.42 -0.04 0.89 0.41 1w3uA1 VAL 191 H -0.02 0.65 0.34 -0.55 8.24 8.66 1w3uA1 VAL 191 HA -0.13 0.13 0.94 -0.75 4.13 4.32 1w3uA1 VAL 191 HB -0.41 -0.04 0.13 -0.04 2.12 1.77 1w3uA1 VAL 191 HG13 -0.92 -0.00 -0.11 -0.04 0.97 -0.11 1w3uA1 VAL 191 HG23 -0.07 0.01 -0.04 -0.04 0.95 0.80 1w3uA1 TYR 192 H -0.20 0.49 0.43 -0.55 8.29 8.46 1w3uA1 TYR 192 HA -0.08 0.40 0.95 -0.75 4.56 5.07 1w3uA1 TYR 192 HB2 -0.06 -0.04 0.04 -0.04 3.06 2.97 1w3uA1 TYR 192 HB3 -0.04 0.09 -0.14 -0.04 2.98 2.85 1w3uA1 TYR 192 HD2 -0.06 -0.03 -0.21 -0.04 7.15 6.80 1w3uA1 TYR 192 HE2 0.03 0.02 -0.20 -0.04 6.85 6.66 1w3uA1 ALA 193 H 0.06 0.66 0.21 -0.55 8.40 8.78 1w3uA1 ALA 193 HA -0.19 -0.11 0.62 -0.75 4.34 3.91 1w3uA1 ALA 193 HB3 -0.10 0.09 -0.20 -0.04 1.41 1.15 1w3uA1 GLY 194 H -0.14 0.02 0.19 -0.55 8.43 7.95 1w3uA1 GLY 194 HA2 -0.05 0.13 0.81 -0.51 4.01 4.39 1w3uA1 GLY 194 HA3 -0.11 -0.07 0.43 -0.51 4.01 3.74 1w3uA1 ALA 195 H -0.04 0.70 0.41 -0.55 8.40 8.93 1w3uA1 ALA 195 HA -0.06 0.09 0.27 -0.75 4.34 3.89 1w3uA1 ALA 195 HB3 -0.04 0.06 -0.03 -0.04 1.41 1.36 1w3uA1 GLN 196 H -0.08 -0.08 -0.33 -0.55 8.47 7.43 1w3uA1 GLN 196 HA -0.08 0.35 -0.19 -0.75 4.36 3.69 1w3uA1 GLN 196 HB2 -0.05 -0.00 0.04 -0.04 2.15 2.10 1w3uA1 GLN 196 HB3 -0.05 -0.12 -0.05 -0.04 2.02 1.76 1w3uA1 GLN 196 HG2 -0.10 0.12 -0.38 -0.04 2.40 2.00 1w3uA1 GLN 196 HG3 -0.04 0.05 -0.16 -0.04 2.39 2.21 1w3uA1 GLN 196 HE21 -0.10 -0.18 0.04 -0.04 6.97 6.70 1w3uA1 GLN 196 HE22 -0.07 0.14 -0.07 -0.04 7.69 7.65 1w3uA1 LYS 197 H -0.19 0.17 -0.51 -0.55 8.42 7.33 1w3uA1 LYS 197 HA -0.45 0.20 0.86 -0.75 4.32 4.17 1w3uA1 LYS 197 HB2 -0.29 0.14 0.10 -0.04 1.87 1.78 1w3uA1 LYS 197 HB3 -0.71 0.04 -0.01 -0.04 1.79 1.07 1w3uA1 LYS 197 HG2 -0.11 -0.00 -0.01 -0.04 1.46 1.29 1w3uA1 LYS 197 HG3 -0.20 0.15 -0.01 -0.04 1.46 1.37 1w3uA1 LYS 197 HD2 -0.16 -0.17 -0.18 -0.04 1.69 1.14 1w3uA1 LYS 197 HD3 -0.20 -0.13 -0.10 -0.04 1.68 1.20 1w3uA1 LYS 197 HE2 0.02 0.37 0.06 -0.04 2.99 3.40 1w3uA1 LYS 197 HE3 -0.06 -0.08 -0.08 -0.04 2.99 2.73 1w3uA1 ASN 198 H -0.22 0.14 0.05 -0.55 8.53 7.95 1w3uA1 ASN 198 HA -0.15 0.18 0.87 -0.75 4.76 4.91 1w3uA1 ASN 198 HB2 -0.16 -0.06 -0.24 -0.04 2.88 2.38 1w3uA1 ASN 198 HB3 -0.05 0.14 -0.04 -0.04 2.79 2.80 1w3uA1 ASN 198 HD21 0.12 -0.01 -0.28 -0.04 7.03 6.82 1w3uA1 ASN 198 HD22 0.06 0.55 -0.35 -0.04 7.74 7.96 1w3uA1 LEU 199 H -0.11 0.39 0.08 -0.55 8.37 8.17 1w3uA1 LEU 199 HA -0.02 0.33 1.26 -0.75 4.35 5.16 1w3uA1 LEU 199 HB2 -0.04 -0.06 0.00 -0.04 1.64 1.50 1w3uA1 LEU 199 HB3 -0.02 -0.04 0.12 -0.04 1.64 1.66 1w3uA1 LEU 199 HG -0.04 -0.10 -0.34 -0.04 1.64 1.13 1w3uA1 LEU 199 HD13 0.01 -0.04 -0.12 -0.04 0.93 0.73 1w3uA1 LEU 199 HD23 0.02 0.10 -0.15 -0.04 0.89 0.82 1w3uA1 GLY 200 H -0.10 0.11 -0.05 -0.55 8.43 7.85 1w3uA1 GLY 200 HA2 -0.11 0.01 0.18 -0.51 4.01 3.58 1w3uA1 GLY 200 HA3 -0.09 0.19 0.70 -0.51 4.01 4.29 1w3uA1 PRO 201 HA -0.02 0.09 0.50 -0.51 4.44 4.51 1w3uA1 PRO 201 HB2 0.03 0.15 0.02 -0.04 2.28 2.44 1w3uA1 PRO 201 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 1w3uA1 PRO 201 HG2 -0.04 -0.09 -0.08 -0.04 2.03 1.77 1w3uA1 PRO 201 HG3 -0.08 0.09 0.14 -0.04 2.03 2.14 1w3uA1 PRO 201 HD2 -0.08 0.16 -0.01 -0.04 3.68 3.70 1w3uA1 PRO 201 HD3 -0.10 0.12 0.07 -0.04 3.65 3.70 1w3uA1 SER 202 H -0.00 0.17 0.18 -0.55 8.46 8.26 1w3uA1 SER 202 HA -0.02 -0.05 0.79 -0.75 4.49 4.46 1w3uA1 SER 202 HB2 -0.00 -0.03 0.07 -0.04 3.95 3.95 1w3uA1 SER 202 HB3 -0.01 0.05 0.13 -0.04 3.93 4.06 1w3uA1 GLY 203 H -0.01 0.06 0.13 -0.55 8.43 8.06 1w3uA1 GLY 203 HA2 0.01 -0.02 0.34 -0.51 4.01 3.83 1w3uA1 GLY 203 HA3 0.02 0.26 0.83 -0.51 4.01 4.62 1w3uA1 VAL 204 H -0.01 0.19 -0.14 -0.55 8.24 7.73 1w3uA1 VAL 204 HA 0.04 0.26 0.79 -0.75 4.13 4.46 1w3uA1 VAL 204 HB -0.02 0.04 -0.18 -0.04 2.12 1.93 1w3uA1 VAL 204 HG13 -0.04 0.00 -0.16 -0.04 0.97 0.73 1w3uA1 VAL 204 HG23 0.03 0.00 -0.24 -0.04 0.95 0.71 1w3uA1 THR 205 H 0.06 0.81 0.25 -0.55 8.28 8.85 1w3uA1 THR 205 HA 0.02 0.09 1.02 -0.75 4.39 4.76 1w3uA1 THR 205 HB -0.00 0.16 -0.05 -0.04 4.32 4.38 1w3uA1 THR 205 HG23 0.03 0.00 -0.47 -0.04 1.22 0.74 1w3uA1 VAL 206 H 0.05 0.51 0.21 -0.55 8.24 8.45 1w3uA1 VAL 206 HA 0.11 0.30 0.83 -0.75 4.13 4.63 1w3uA1 VAL 206 HB 0.03 -0.05 0.10 -0.04 2.12 2.15 1w3uA1 VAL 206 HG13 0.00 0.01 -0.22 -0.04 0.97 0.72 1w3uA1 VAL 206 HG23 0.19 0.01 -0.08 -0.04 0.95 1.02 1w3uA1 VAL 207 H -0.07 0.73 0.28 -0.55 8.24 8.64 1w3uA1 VAL 207 HA 0.02 0.24 1.04 -0.75 4.13 4.68 1w3uA1 VAL 207 HB -0.06 -0.04 0.05 -0.04 2.12 2.03 1w3uA1 VAL 207 HG13 -0.12 0.01 -0.23 -0.04 0.97 0.60 1w3uA1 VAL 207 HG23 0.01 -0.02 -0.30 -0.04 0.95 0.60 1w3uA1 ILE 208 H -0.02 0.65 0.27 -0.55 8.25 8.60 1w3uA1 ILE 208 HA -0.03 0.30 1.04 -0.75 4.18 4.74 1w3uA1 ILE 208 HB -0.02 -0.09 0.10 -0.04 1.89 1.84 1w3uA1 ILE 208 HG12 -0.06 0.03 -0.18 -0.04 1.49 1.24 1w3uA1 ILE 208 HG13 -0.03 -0.08 -0.25 -0.04 1.21 0.81 1w3uA1 ILE 208 HG23 -0.01 0.01 -0.23 -0.04 0.93 0.66 1w3uA1 ILE 208 HD13 -0.03 0.00 -0.13 -0.04 0.88 0.68 1w3uA1 VAL 209 H 0.04 0.64 0.30 -0.55 8.24 8.67 1w3uA1 VAL 209 HA 0.04 0.29 1.07 -0.75 4.13 4.78 1w3uA1 VAL 209 HB -0.18 -0.07 -0.26 -0.04 2.12 1.57 1w3uA1 VAL 209 HG13 -0.05 0.01 -0.09 -0.04 0.97 0.80 1w3uA1 VAL 209 HG23 -0.10 0.05 -0.08 -0.04 0.95 0.78 1w3uA1 ARG 210 H -0.01 0.78 0.32 -0.55 8.46 9.00 1w3uA1 ARG 210 HA -0.77 0.19 0.79 -0.75 4.34 3.80 1w3uA1 ARG 210 HB2 -0.17 0.18 0.29 -0.04 1.90 2.16 1w3uA1 ARG 210 HB3 -0.17 -0.09 0.25 -0.04 1.80 1.76 1w3uA1 ARG 210 HG2 -0.30 -0.21 0.02 -0.04 1.67 1.13 1w3uA1 ARG 210 HG3 -0.66 0.08 0.07 -0.04 1.67 1.12 1w3uA1 ARG 210 HD2 -0.12 -0.06 -0.01 -0.04 3.22 2.99 1w3uA1 ARG 210 HD3 -0.13 -0.02 -0.01 -0.04 3.22 3.03 1w3uA1 GLU 211 H -0.24 0.74 0.38 -0.55 8.60 8.94 1w3uA1 GLU 211 HA -0.05 0.04 0.10 -0.75 4.29 3.62 1w3uA1 GLU 211 HB2 -0.08 0.02 0.06 -0.04 2.09 2.04 1w3uA1 GLU 211 HB3 -0.03 -0.01 -0.02 -0.04 1.99 1.89 1w3uA1 GLU 211 HG2 -0.03 -0.02 -0.06 -0.04 2.34 2.19 1w3uA1 GLU 211 HG3 -0.08 0.08 -0.17 -0.04 2.34 2.13 1w3uA1 ASP 212 H -0.13 0.15 -0.22 -0.55 8.40 7.66 1w3uA1 ASP 212 HA -0.03 0.08 0.44 -0.75 4.63 4.38 1w3uA1 ASP 212 HB2 -0.03 0.03 0.12 -0.04 2.71 2.79 1w3uA1 ASP 212 HB3 -0.05 -0.02 0.09 -0.04 2.70 2.68 1w3uA1 LEU 213 H -0.05 0.56 -0.43 -0.55 8.37 7.90 1w3uA1 LEU 213 HA 0.01 0.17 0.63 -0.75 4.35 4.40 1w3uA1 LEU 213 HB2 -0.06 0.13 0.07 -0.04 1.64 1.73 1w3uA1 LEU 213 HB3 -0.13 0.01 0.08 -0.04 1.64 1.56 1w3uA1 LEU 213 HG -0.11 -0.09 0.00 -0.04 1.64 1.40 1w3uA1 LEU 213 HD13 -0.20 0.03 0.09 -0.04 0.93 0.80 1w3uA1 LEU 213 HD23 -0.08 0.03 -0.04 -0.04 0.89 0.75 1w3uA1 VAL 214 H 0.04 0.34 -0.29 -0.55 8.24 7.78 1w3uA1 VAL 214 HA 0.18 0.29 0.90 -0.75 4.13 4.74 1w3uA1 VAL 214 HB 0.15 -0.18 0.01 -0.04 2.12 2.07 1w3uA1 VAL 214 HG13 0.22 0.01 -0.25 -0.04 0.97 0.90 1w3uA1 VAL 214 HG23 0.04 0.03 -0.17 -0.04 0.95 0.81 1w3uA1 ALA 215 H 0.04 0.23 -0.27 -0.55 8.40 7.86 1w3uA1 ALA 215 HA 0.03 0.05 0.44 -0.75 4.34 4.10 1w3uA1 ALA 215 HB3 0.02 0.02 0.05 -0.04 1.41 1.45 1w3uA1 GLU 216 H 0.05 0.18 -0.44 -0.55 8.60 7.84 1w3uA1 GLU 216 HA 0.01 0.11 0.78 -0.75 4.29 4.44 1w3uA1 GLU 216 HB2 0.03 -0.02 0.05 -0.04 2.09 2.10 1w3uA1 GLU 216 HB3 0.02 0.03 0.01 -0.04 1.99 2.00 1w3uA1 GLU 216 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 1w3uA1 GLU 216 HG3 0.02 0.01 -0.54 -0.04 2.34 1.78 1w3uA1 SER 217 H -0.00 0.04 0.00 -0.55 8.46 7.95 1w3uA1 SER 217 HA 0.00 0.21 0.38 -0.75 4.49 4.33 1w3uA1 SER 217 HB2 -0.06 0.01 -0.01 -0.04 3.95 3.85 1w3uA1 SER 217 HB3 -0.09 0.13 0.14 -0.04 3.93 4.06 1w3uA1 PRO 218 HA -0.02 0.01 0.47 -0.51 4.44 4.39 1w3uA1 PRO 218 HB2 -0.35 -0.04 0.13 -0.04 2.28 1.98 1w3uA1 PRO 218 HB3 -0.04 -0.01 0.12 -0.04 2.02 2.05 1w3uA1 PRO 218 HG2 -0.07 0.29 0.23 -0.04 2.03 2.45 1w3uA1 PRO 218 HG3 0.01 0.06 0.16 -0.04 2.03 2.22 1w3uA1 PRO 218 HD2 -0.13 -0.01 0.26 -0.04 3.68 3.75 1w3uA1 PRO 218 HD3 -0.04 0.22 0.33 -0.04 3.65 4.12 1w3uA1 LYS 219 H -0.01 0.13 0.20 -0.55 8.42 8.19 1w3uA1 LYS 219 HA -0.07 0.15 0.27 -0.75 4.32 3.91 1w3uA1 LYS 219 HB2 0.01 -0.04 0.09 -0.04 1.87 1.90 1w3uA1 LYS 219 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.82 1w3uA1 LYS 219 HG2 -0.02 -0.00 0.01 -0.04 1.46 1.40 1w3uA1 LYS 219 HG3 -0.01 0.12 0.06 -0.04 1.46 1.58 1w3uA1 LYS 219 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1w3uA1 LYS 219 HD3 0.00 -0.03 0.01 -0.04 1.68 1.63 1w3uA1 LYS 219 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 1w3uA1 LYS 219 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1w3uA1 HIS 220 H -0.02 0.03 -0.25 -0.55 8.41 7.62 1w3uA1 HIS 220 HA -0.01 0.10 0.56 -0.75 4.63 4.51 1w3uA1 HIS 220 HB2 -0.01 -0.01 0.09 -0.04 3.26 3.30 1w3uA1 HIS 220 HB3 -0.00 -0.05 0.06 -0.04 3.20 3.16 1w3uA1 HIS 220 HD2 -0.00 -0.07 0.01 -0.04 6.97 6.86 1w3uA1 HIS 220 HE1 -0.01 0.03 -0.05 -0.04 7.75 7.68 1w3uA1 LEU 221 H -0.39 0.29 -0.47 -0.55 8.37 7.26 1w3uA1 LEU 221 HA -0.14 0.07 0.27 -0.75 4.35 3.80 1w3uA1 LEU 221 HB2 -0.24 0.06 -0.11 -0.04 1.64 1.32 1w3uA1 LEU 221 HB3 -0.17 -0.00 -0.17 -0.04 1.64 1.25 1w3uA1 LEU 221 HG -0.71 -0.11 -0.06 -0.04 1.64 0.72 1w3uA1 LEU 221 HD13 -0.22 0.10 -0.15 -0.04 0.93 0.62 1w3uA1 LEU 221 HD23 -0.10 0.01 -0.05 -0.04 0.89 0.71 1w3uA1 PRO 222 HA -0.04 0.05 0.46 -0.51 4.44 4.40 1w3uA1 PRO 222 HB2 -0.04 -0.09 -0.00 -0.04 2.28 2.10 1w3uA1 PRO 222 HB3 -0.02 0.00 0.07 -0.04 2.02 2.04 1w3uA1 PRO 222 HG2 -0.01 0.04 0.05 -0.04 2.03 2.06 1w3uA1 PRO 222 HG3 -0.00 0.08 0.08 -0.04 2.03 2.14 1w3uA1 PRO 222 HD2 -0.06 0.09 0.13 -0.04 3.68 3.80 1w3uA1 PRO 222 HD3 -0.01 0.23 0.17 -0.04 3.65 4.00 1w3uA1 THR 223 H -0.06 0.15 0.15 -0.55 8.28 7.97 1w3uA1 THR 223 HA -0.16 0.15 0.43 -0.75 4.39 4.04 1w3uA1 THR 223 HB -0.09 -0.06 0.09 -0.04 4.32 4.22 1w3uA1 THR 223 HG23 -0.53 0.01 -0.07 -0.04 1.22 0.58 1w3uA1 MET 224 H -0.05 0.07 -0.24 -0.55 8.47 7.70 1w3uA1 MET 224 HA -0.09 0.11 0.38 -0.75 4.52 4.17 1w3uA1 MET 224 HB2 0.02 -0.01 -0.04 -0.04 2.15 2.08 1w3uA1 MET 224 HB3 0.08 0.01 0.02 -0.04 2.03 2.10 1w3uA1 MET 224 HG2 0.04 -0.06 -0.04 -0.04 2.63 2.53 1w3uA1 MET 224 HG3 0.06 0.02 -0.03 -0.04 2.56 2.57 1w3uA1 MET 224 HE3 0.13 0.00 -0.03 -0.04 2.10 2.16 1w3uA1 LEU 225 H -0.07 0.46 -0.66 -0.55 8.37 7.56 1w3uA1 LEU 225 HA -0.09 0.16 0.81 -0.75 4.35 4.47 1w3uA1 LEU 225 HB2 -0.09 0.09 -0.03 -0.04 1.64 1.57 1w3uA1 LEU 225 HB3 -0.13 0.00 0.09 -0.04 1.64 1.56 1w3uA1 LEU 225 HG -0.03 -0.12 -0.31 -0.04 1.64 1.13 1w3uA1 LEU 225 HD13 -0.03 0.00 -0.05 -0.04 0.93 0.81 1w3uA1 LEU 225 HD23 -0.07 0.02 -0.07 -0.04 0.89 0.74 1w3uA1 ARG 226 H -0.09 0.36 -0.23 -0.55 8.46 7.94 1w3uA1 ARG 226 HA -0.24 0.24 0.88 -0.75 4.34 4.46 1w3uA1 ARG 226 HB2 -0.13 0.06 0.11 -0.04 1.90 1.90 1w3uA1 ARG 226 HB3 -0.10 -0.21 -0.03 -0.04 1.80 1.43 1w3uA1 ARG 226 HG2 -0.16 0.08 -0.11 -0.04 1.67 1.44 1w3uA1 ARG 226 HG3 -0.15 0.10 -0.29 -0.04 1.67 1.29 1w3uA1 ARG 226 HD2 -0.13 0.20 -0.15 -0.04 3.22 3.11 1w3uA1 ARG 226 HD3 -0.14 -0.09 -0.09 -0.04 3.22 2.87 1w3uA1 TYR 227 H -0.25 0.27 0.09 -0.55 8.29 7.85 1w3uA1 TYR 227 HA 0.08 0.07 0.36 -0.75 4.56 4.32 1w3uA1 TYR 227 HB2 -0.04 0.08 0.06 -0.04 3.06 3.11 1w3uA1 TYR 227 HB3 0.02 -0.01 -0.04 -0.04 2.98 2.91 1w3uA1 TYR 227 HD2 -0.26 0.01 -0.05 -0.04 7.15 6.80 1w3uA1 TYR 227 HE2 -0.34 0.02 -0.14 -0.04 6.85 6.35 1w3uA1 ASP 228 H 0.04 0.12 -0.18 -0.55 8.40 7.84 1w3uA1 ASP 228 HA 0.08 0.07 0.35 -0.75 4.63 4.38 1w3uA1 ASP 228 HB2 0.01 0.04 0.06 -0.04 2.71 2.78 1w3uA1 ASP 228 HB3 0.04 0.27 0.02 -0.04 2.70 2.98 1w3uA1 THR 229 H -0.05 0.21 -0.37 -0.55 8.28 7.53 1w3uA1 THR 229 HA -0.19 0.05 0.41 -0.75 4.39 3.90 1w3uA1 THR 229 HB -0.32 0.18 0.06 -0.04 4.32 4.19 1w3uA1 THR 229 HG23 -0.75 -0.04 -0.19 -0.04 1.22 0.20 1w3uA1 TYR 230 H 0.23 0.34 -0.31 -0.55 8.29 8.00 1w3uA1 TYR 230 HA 0.08 -0.03 0.58 -0.75 4.56 4.44 1w3uA1 TYR 230 HB2 0.09 0.14 0.08 -0.04 3.06 3.33 1w3uA1 TYR 230 HB3 0.07 -0.07 0.00 -0.04 2.98 2.94 1w3uA1 TYR 230 HD2 0.04 0.10 0.03 -0.04 7.15 7.29 1w3uA1 TYR 230 HE2 -0.02 0.06 -0.08 -0.04 6.85 6.77 1w3uA1 VAL 231 H 0.16 0.57 0.03 -0.55 8.24 8.45 1w3uA1 VAL 231 HA 0.09 0.04 0.35 -0.75 4.13 3.85 1w3uA1 VAL 231 HB 0.07 0.03 0.11 -0.04 2.12 2.29 1w3uA1 VAL 231 HG13 0.03 0.00 -0.16 -0.04 0.97 0.80 1w3uA1 VAL 231 HG23 0.08 0.04 -0.08 -0.04 0.95 0.95 1w3uA1 LYS 232 H 0.04 0.71 -0.06 -0.55 8.42 8.55 1w3uA1 LYS 232 HA 0.03 0.06 0.27 -0.75 4.32 3.93 1w3uA1 LYS 232 HB2 0.00 0.13 0.09 -0.04 1.87 2.06 1w3uA1 LYS 232 HB3 0.02 -0.04 0.07 -0.04 1.79 1.80 1w3uA1 LYS 232 HG2 0.02 -0.03 0.00 -0.04 1.46 1.42 1w3uA1 LYS 232 HG3 0.02 -0.01 0.08 -0.04 1.46 1.52 1w3uA1 LYS 232 HD2 0.00 -0.02 0.00 -0.04 1.69 1.63 1w3uA1 LYS 232 HD3 0.01 -0.03 0.03 -0.04 1.68 1.64 1w3uA1 LYS 232 HE2 0.01 0.01 0.07 -0.04 2.99 3.03 1w3uA1 LYS 232 HE3 0.01 -0.03 0.06 -0.04 2.99 2.98 1w3uA1 ASN 233 H 0.05 0.17 -0.59 -0.55 8.53 7.62 1w3uA1 ASN 233 HA 0.06 0.25 0.86 -0.75 4.76 5.18 1w3uA1 ASN 233 HB2 0.08 0.01 0.10 -0.04 2.88 3.03 1w3uA1 ASN 233 HB3 0.11 -0.02 -0.02 -0.04 2.79 2.82 1w3uA1 ASN 233 HD21 0.02 -0.05 -0.03 -0.04 7.03 6.92 1w3uA1 ASN 233 HD22 -0.05 0.42 0.16 -0.04 7.74 8.24 1w3uA1 ASN 234 H 0.09 0.43 -0.35 -0.55 8.53 8.15 1w3uA1 ASN 234 HA 0.13 0.08 0.36 -0.75 4.76 4.56 1w3uA1 ASN 234 HB2 0.10 0.02 -0.13 -0.04 2.88 2.83 1w3uA1 ASN 234 HB3 0.13 0.11 -0.04 -0.04 2.79 2.95 1w3uA1 ASN 234 HD21 0.22 -0.06 0.01 -0.04 7.03 7.17 1w3uA1 ASN 234 HD22 0.14 0.01 0.01 -0.04 7.74 7.87 1w3uA1 SER 235 H 0.18 0.47 -0.03 -0.55 8.46 8.54 1w3uA1 SER 235 HA 0.32 -0.08 0.34 -0.75 4.49 4.32 1w3uA1 SER 235 HB2 0.50 0.24 0.01 -0.04 3.95 4.66 1w3uA1 SER 235 HB3 0.46 0.08 0.33 -0.04 3.93 4.76 1w3uA1 LEU 236 H 0.15 0.50 -0.49 -0.55 8.37 7.98 1w3uA1 LEU 236 HA 0.13 0.24 0.89 -0.75 4.35 4.86 1w3uA1 LEU 236 HB2 0.08 0.15 0.06 -0.04 1.64 1.88 1w3uA1 LEU 236 HB3 0.13 -0.11 0.12 -0.04 1.64 1.74 1w3uA1 LEU 236 HG 0.02 0.28 -0.19 -0.04 1.64 1.71 1w3uA1 LEU 236 HD13 -0.07 -0.03 0.03 -0.04 0.93 0.81 1w3uA1 LEU 236 HD23 -0.21 -0.01 0.02 -0.04 0.89 0.64 1w3uA1 TYR 237 H 0.11 0.02 -0.14 -0.55 8.29 7.73 1w3uA1 TYR 237 HA -0.02 0.08 0.53 -0.75 4.56 4.39 1w3uA1 TYR 237 HB2 -0.13 0.12 0.07 -0.04 3.06 3.08 1w3uA1 TYR 237 HB3 -0.22 -0.08 -0.04 -0.04 2.98 2.59 1w3uA1 TYR 237 HD2 -0.09 -0.00 -0.13 -0.04 7.15 6.89 1w3uA1 TYR 237 HE2 -0.05 -0.03 -0.06 -0.04 6.85 6.67 1w3uA1 ASN 238 H 0.05 0.07 -0.26 -0.55 8.53 7.85 1w3uA1 ASN 238 HA -0.18 0.21 0.66 -0.75 4.76 4.70 1w3uA1 ASN 238 HB2 -0.08 -0.06 0.14 -0.04 2.88 2.83 1w3uA1 ASN 238 HB3 -0.02 -0.02 -0.10 -0.04 2.79 2.61 1w3uA1 ASN 238 HD21 0.03 -0.01 -0.04 -0.04 7.03 6.97 1w3uA1 ASN 238 HD22 -0.00 -0.04 0.01 -0.04 7.74 7.66 1w3uA1 THR 239 H -0.16 0.06 0.09 -0.55 8.28 7.72 1w3uA1 THR 239 HA -0.84 0.14 0.43 -0.75 4.39 3.36 1w3uA1 THR 239 HB -0.19 -0.04 0.14 -0.04 4.32 4.19 1w3uA1 THR 239 HG23 -0.40 0.04 0.05 -0.04 1.22 0.86 1w3uA1 PRO 240 HA 0.07 0.12 0.48 -0.51 4.44 4.60 1w3uA1 PRO 240 HB2 0.21 -0.06 -0.01 -0.04 2.28 2.38 1w3uA1 PRO 240 HB3 0.22 0.33 0.19 -0.04 2.02 2.72 1w3uA1 PRO 240 HG2 -0.18 -0.17 -0.04 -0.04 2.03 1.60 1w3uA1 PRO 240 HG3 0.04 0.10 0.08 -0.04 2.03 2.22 1w3uA1 PRO 240 HD2 -0.51 -0.07 0.28 -0.04 3.68 3.35 1w3uA1 PRO 240 HD3 -0.15 0.36 0.32 -0.04 3.65 4.15 1w3uA1 PRO 241 HA 0.00 0.11 0.67 -0.51 4.44 4.70 1w3uA1 PRO 241 HB2 0.03 -0.13 0.08 -0.04 2.28 2.22 1w3uA1 PRO 241 HB3 0.03 0.11 0.15 -0.04 2.02 2.27 1w3uA1 PRO 241 HG2 0.04 -0.06 0.04 -0.04 2.03 2.01 1w3uA1 PRO 241 HG3 0.07 0.08 0.06 -0.04 2.03 2.20 1w3uA1 PRO 241 HD2 0.16 0.19 0.12 -0.04 3.68 4.11 1w3uA1 PRO 241 HD3 0.10 0.15 0.11 -0.04 3.65 3.96 1w3uA1 SER 242 H -0.08 0.40 0.08 -0.55 8.46 8.31 1w3uA1 SER 242 HA 0.06 0.08 -0.08 -0.75 4.49 3.80 1w3uA1 SER 242 HB2 -0.66 0.01 -0.03 -0.04 3.95 3.23 1w3uA1 SER 242 HB3 -0.65 0.10 0.03 -0.04 3.93 3.36 1w3uA1 PHE 243 H 0.14 0.15 -0.05 -0.55 8.34 8.02 1w3uA1 PHE 243 HA 0.06 0.10 0.50 -0.75 4.62 4.53 1w3uA1 PHE 243 HB2 -0.04 0.03 0.07 -0.04 3.15 3.18 1w3uA1 PHE 243 HB3 0.03 0.01 0.01 -0.04 3.06 3.06 1w3uA1 PHE 243 HD2 -0.03 -0.02 -0.11 -0.04 7.28 7.09 1w3uA1 PHE 243 HE2 0.08 0.02 -0.05 -0.04 7.38 7.40 1w3uA1 PHE 243 HZ 0.40 0.04 -0.07 -0.04 7.32 7.66 1w3uA1 GLY 244 H 0.11 0.10 -0.36 -0.55 8.43 7.74 1w3uA1 GLY 244 HA2 -0.05 0.04 0.41 -0.51 4.01 3.90 1w3uA1 GLY 244 HA3 0.00 0.07 0.15 -0.51 4.01 3.72 1w3uA1 ILE 245 H -0.01 0.46 -0.21 -0.55 8.25 7.94 1w3uA1 ILE 245 HA -0.34 0.03 0.39 -0.75 4.18 3.50 1w3uA1 ILE 245 HB 0.09 0.06 0.04 -0.04 1.89 2.04 1w3uA1 ILE 245 HG12 -1.09 -0.02 -0.05 -0.04 1.49 0.28 1w3uA1 ILE 245 HG13 -0.19 -0.02 -0.07 -0.04 1.21 0.88 1w3uA1 ILE 245 HG23 -0.46 0.00 -0.14 -0.04 0.93 0.29 1w3uA1 ILE 245 HD13 0.17 -0.00 -0.11 -0.04 0.88 0.90 1w3uA1 TYR 246 H 0.10 0.55 -0.16 -0.55 8.29 8.23 1w3uA1 TYR 246 HA -0.10 0.01 0.44 -0.75 4.56 4.16 1w3uA1 TYR 246 HB2 -0.03 -0.02 0.08 -0.04 3.06 3.06 1w3uA1 TYR 246 HB3 -0.21 0.10 0.20 -0.04 2.98 3.03 1w3uA1 TYR 246 HD2 -0.49 0.05 -0.02 -0.04 7.15 6.65 1w3uA1 TYR 246 HE2 0.13 0.00 -0.05 -0.04 6.85 6.89 1w3uA1 MET 247 H -0.27 0.51 -0.26 -0.55 8.47 7.91 1w3uA1 MET 247 HA -0.50 -0.00 0.46 -0.75 4.52 3.72 1w3uA1 MET 247 HB2 -0.22 0.11 0.18 -0.04 2.15 2.17 1w3uA1 MET 247 HB3 -0.20 -0.05 0.03 -0.04 2.03 1.78 1w3uA1 MET 247 HG2 -0.87 0.18 0.04 -0.04 2.63 1.94 1w3uA1 MET 247 HG3 -0.23 -0.06 -0.03 -0.04 2.56 2.21 1w3uA1 MET 247 HE3 -0.06 -0.00 -0.08 -0.04 2.10 1.92 1w3uA1 VAL 248 H -0.19 0.58 -0.04 -0.55 8.24 8.04 1w3uA1 VAL 248 HA -0.10 0.27 0.62 -0.75 4.13 4.16 1w3uA1 VAL 248 HB -0.22 0.10 0.16 -0.04 2.12 2.12 1w3uA1 VAL 248 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.79 1w3uA1 VAL 248 HG23 -0.10 0.04 -0.03 -0.04 0.95 0.82 1w3uA1 ASN 249 H -0.18 0.62 -0.19 -0.55 8.53 8.23 1w3uA1 ASN 249 HA -0.05 -0.02 0.37 -0.75 4.76 4.30 1w3uA1 ASN 249 HB2 -0.10 0.08 0.13 -0.04 2.88 2.96 1w3uA1 ASN 249 HB3 -0.15 0.10 0.13 -0.04 2.79 2.83 1w3uA1 ASN 249 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.93 1w3uA1 ASN 249 HD22 -0.01 -0.00 -0.03 -0.04 7.74 7.66 1w3uA1 GLU 250 H -0.30 0.51 -0.15 -0.55 8.60 8.11 1w3uA1 GLU 250 HA -0.09 -0.01 0.48 -0.75 4.29 3.91 1w3uA1 GLU 250 HB2 -0.30 0.14 0.20 -0.04 2.09 2.08 1w3uA1 GLU 250 HB3 -0.15 -0.09 0.05 -0.04 1.99 1.75 1w3uA1 GLU 250 HG2 -0.81 0.21 0.06 -0.04 2.34 1.75 1w3uA1 GLU 250 HG3 -0.46 -0.06 -0.00 -0.04 2.34 1.78 1w3uA1 VAL 251 H -0.11 0.64 -0.06 -0.55 8.24 8.17 1w3uA1 VAL 251 HA 0.04 -0.08 0.49 -0.75 4.13 3.83 1w3uA1 VAL 251 HB -0.04 0.23 0.25 -0.04 2.12 2.52 1w3uA1 VAL 251 HG13 0.05 -0.05 -0.12 -0.04 0.97 0.81 1w3uA1 VAL 251 HG23 -0.15 -0.01 -0.10 -0.04 0.95 0.65 1w3uA1 LEU 252 H 0.01 0.74 -0.04 -0.55 8.37 8.53 1w3uA1 LEU 252 HA 0.08 -0.00 0.41 -0.75 4.35 4.08 1w3uA1 LEU 252 HB2 0.01 0.09 0.14 -0.04 1.64 1.84 1w3uA1 LEU 252 HB3 0.02 -0.07 -0.04 -0.04 1.64 1.51 1w3uA1 LEU 252 HG 0.01 0.27 0.04 -0.04 1.64 1.92 1w3uA1 LEU 252 HD13 0.04 -0.06 -0.05 -0.04 0.93 0.83 1w3uA1 LEU 252 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.83 1w3uA1 LYS 253 H 0.03 0.63 -0.12 -0.55 8.42 8.40 1w3uA1 LYS 253 HA 0.02 -0.00 0.49 -0.75 4.32 4.07 1w3uA1 LYS 253 HB2 0.05 0.17 0.16 -0.04 1.87 2.21 1w3uA1 LYS 253 HB3 0.04 -0.07 0.02 -0.04 1.79 1.73 1w3uA1 LYS 253 HG2 0.01 -0.05 0.03 -0.04 1.46 1.41 1w3uA1 LYS 253 HG3 0.00 0.22 0.06 -0.04 1.46 1.70 1w3uA1 LYS 253 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 1w3uA1 LYS 253 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.62 1w3uA1 LYS 253 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.91 1w3uA1 LYS 253 HE3 -0.01 0.01 -0.14 -0.04 2.99 2.81 1w3uA1 TRP 254 H 0.25 0.50 -0.19 -0.55 7.97 7.98 1w3uA1 TRP 254 HA -0.02 -0.02 0.47 -0.75 4.62 4.29 1w3uA1 TRP 254 HB2 -0.03 -0.04 0.11 -0.04 3.23 3.23 1w3uA1 TRP 254 HB3 -0.03 0.19 0.22 -0.04 3.23 3.57 1w3uA1 TRP 254 HD1 -0.01 -0.04 -0.01 -0.04 7.22 7.12 1w3uA1 TRP 254 HE1 0.00 -0.03 -0.01 -0.04 10.20 10.12 1w3uA1 TRP 254 HE3 -0.01 0.15 -0.10 -0.04 7.59 7.59 1w3uA1 TRP 254 HZ2 0.01 0.02 -0.06 -0.04 7.44 7.37 1w3uA1 TRP 254 HZ3 0.01 0.03 -0.12 -0.04 7.13 7.00 1w3uA1 TRP 254 HH2 0.02 0.22 -0.39 -0.04 7.19 7.00 1w3uA1 ILE 255 H 0.24 0.65 -0.05 -0.55 8.25 8.54 1w3uA1 ILE 255 HA -0.39 0.02 0.38 -0.75 4.18 3.44 1w3uA1 ILE 255 HB 0.05 0.11 0.17 -0.04 1.89 2.18 1w3uA1 ILE 255 HG12 0.30 -0.04 0.02 -0.04 1.49 1.74 1w3uA1 ILE 255 HG13 0.38 0.17 0.03 -0.04 1.21 1.75 1w3uA1 ILE 255 HG23 -0.02 -0.03 -0.17 -0.04 0.93 0.67 1w3uA1 ILE 255 HD13 0.12 0.02 0.02 -0.04 0.88 1.00 1w3uA1 GLU 256 H -0.04 0.60 -0.16 -0.55 8.60 8.46 1w3uA1 GLU 256 HA -0.09 -0.10 0.56 -0.75 4.29 3.91 1w3uA1 GLU 256 HB2 -0.03 0.04 0.15 -0.04 2.09 2.21 1w3uA1 GLU 256 HB3 -0.04 0.13 0.17 -0.04 1.99 2.22 1w3uA1 GLU 256 HG2 -0.05 -0.01 -0.05 -0.04 2.34 2.19 1w3uA1 GLU 256 HG3 -0.04 -0.04 0.05 -0.04 2.34 2.27 1w3uA1 GLU 257 H -0.13 0.57 -0.09 -0.55 8.60 8.40 1w3uA1 GLU 257 HA -0.11 -0.01 0.41 -0.75 4.29 3.83 1w3uA1 GLU 257 HB2 -0.27 0.15 0.17 -0.04 2.09 2.10 1w3uA1 GLU 257 HB3 -0.14 -0.07 0.05 -0.04 1.99 1.78 1w3uA1 GLU 257 HG2 -0.04 -0.06 0.05 -0.04 2.34 2.26 1w3uA1 GLU 257 HG3 -0.04 0.19 0.09 -0.04 2.34 2.54 1w3uA1 ARG 258 H -0.44 0.39 -0.46 -0.55 8.46 7.40 1w3uA1 ARG 258 HA -0.31 0.06 0.51 -0.75 4.34 3.84 1w3uA1 ARG 258 HB2 -0.58 0.08 0.06 -0.04 1.90 1.42 1w3uA1 ARG 258 HB3 -0.42 -0.06 0.10 -0.04 1.80 1.38 1w3uA1 ARG 258 HG2 -1.42 0.19 0.00 -0.04 1.67 0.40 1w3uA1 ARG 258 HG3 -2.38 -0.06 -0.07 -0.04 1.67 -0.88 1w3uA1 ARG 258 HD2 -0.46 -0.08 -0.03 -0.04 3.22 2.60 1w3uA1 ARG 258 HD3 -0.35 0.00 0.01 -0.04 3.22 2.84 1w3uA1 GLY 259 H -0.17 0.47 -0.35 -0.55 8.43 7.83 1w3uA1 GLY 259 HA2 -0.09 0.03 0.29 -0.51 4.01 3.73 1w3uA1 GLY 259 HA3 -0.10 0.09 0.78 -0.51 4.01 4.27 1w3uA1 GLY 260 H -0.13 0.44 0.25 -0.55 8.43 8.44 1w3uA1 GLY 260 HA2 -0.07 0.04 0.26 -0.51 4.01 3.73 1w3uA1 GLY 260 HA3 -0.06 0.06 0.39 -0.51 4.01 3.89 1w3uA1 LEU 261 H -0.04 0.24 0.18 -0.55 8.37 8.20 1w3uA1 LEU 261 HA -0.00 0.12 0.25 -0.75 4.35 3.97 1w3uA1 LEU 261 HB2 -0.02 0.05 0.06 -0.04 1.64 1.68 1w3uA1 LEU 261 HB3 0.01 -0.09 -0.35 -0.04 1.64 1.17 1w3uA1 LEU 261 HG -0.04 0.07 0.10 -0.04 1.64 1.73 1w3uA1 LEU 261 HD13 -0.06 0.03 -0.13 -0.04 0.93 0.72 1w3uA1 LEU 261 HD23 0.01 -0.04 -0.16 -0.04 0.89 0.67 1w3uA1 GLU 262 H -0.03 0.13 -0.09 -0.55 8.60 8.07 1w3uA1 GLU 262 HA -0.00 0.08 0.49 -0.75 4.29 4.10 1w3uA1 GLU 262 HB2 -0.02 -0.02 0.12 -0.04 2.09 2.13 1w3uA1 GLU 262 HB3 -0.03 0.08 0.11 -0.04 1.99 2.12 1w3uA1 GLU 262 HG2 -0.01 -0.00 0.02 -0.04 2.34 2.30 1w3uA1 GLU 262 HG3 -0.02 0.02 -0.13 -0.04 2.34 2.17 1w3uA1 GLY 263 H -0.05 0.41 -0.35 -0.55 8.43 7.90 1w3uA1 GLY 263 HA2 -0.04 -0.02 0.46 -0.51 4.01 3.90 1w3uA1 GLY 263 HA3 -0.07 0.20 0.29 -0.51 4.01 3.92 1w3uA1 VAL 264 H -0.05 0.60 -0.17 -0.55 8.24 8.07 1w3uA1 VAL 264 HA -0.04 0.04 0.35 -0.75 4.13 3.73 1w3uA1 VAL 264 HB 0.06 -0.04 0.09 -0.04 2.12 2.18 1w3uA1 VAL 264 HG13 -0.12 0.02 -0.01 -0.04 0.97 0.81 1w3uA1 VAL 264 HG23 0.03 0.11 -0.08 -0.04 0.95 0.97 1w3uA1 GLN 265 H 0.01 0.48 -0.32 -0.55 8.47 8.10 1w3uA1 GLN 265 HA 0.05 0.14 0.51 -0.75 4.36 4.31 1w3uA1 GLN 265 HB2 0.04 0.07 0.29 -0.04 2.15 2.50 1w3uA1 GLN 265 HB3 0.02 0.07 0.19 -0.04 2.02 2.26 1w3uA1 GLN 265 HG2 0.03 -0.06 -0.15 -0.04 2.40 2.18 1w3uA1 GLN 265 HG3 0.05 -0.01 0.11 -0.04 2.39 2.49 1w3uA1 GLN 265 HE21 0.05 0.01 0.04 -0.04 6.97 7.03 1w3uA1 GLN 265 HE22 0.05 -0.01 0.03 -0.04 7.69 7.72 1w3uA1 GLN 266 H -0.00 0.43 -0.27 -0.55 8.47 8.09 1w3uA1 GLN 266 HA 0.01 -0.01 0.43 -0.75 4.36 4.04 1w3uA1 GLN 266 HB2 -0.01 0.05 0.17 -0.04 2.15 2.32 1w3uA1 GLN 266 HB3 -0.02 0.15 0.20 -0.04 2.02 2.31 1w3uA1 GLN 266 HG2 -0.02 -0.03 -0.12 -0.04 2.40 2.18 1w3uA1 GLN 266 HG3 -0.01 -0.05 0.09 -0.04 2.39 2.37 1w3uA1 GLN 266 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.89 1w3uA1 GLN 266 HE22 -0.03 -0.03 0.00 -0.04 7.69 7.60 1w3uA1 ALA 267 H -0.00 0.54 -0.12 -0.55 8.40 8.27 1w3uA1 ALA 267 HA -0.02 -0.03 0.48 -0.75 4.34 4.01 1w3uA1 ALA 267 HB3 0.01 0.02 0.16 -0.04 1.41 1.56 1w3uA1 ASN 268 H 0.05 0.79 -0.03 -0.55 8.53 8.80 1w3uA1 ASN 268 HA 0.10 0.05 0.55 -0.75 4.76 4.71 1w3uA1 ASN 268 HB2 0.07 0.09 0.20 -0.04 2.88 3.21 1w3uA1 ASN 268 HB3 0.09 -0.00 0.05 -0.04 2.79 2.88 1w3uA1 ASN 268 HD21 0.13 -0.16 0.02 -0.04 7.03 6.99 1w3uA1 ASN 268 HD22 0.10 0.04 -0.00 -0.04 7.74 7.83 1w3uA1 ARG 269 H 0.05 0.70 -0.10 -0.55 8.46 8.55 1w3uA1 ARG 269 HA 0.08 -0.02 0.51 -0.75 4.34 4.15 1w3uA1 ARG 269 HB2 0.04 0.06 0.16 -0.04 1.90 2.12 1w3uA1 ARG 269 HB3 0.03 0.12 0.20 -0.04 1.80 2.12 1w3uA1 ARG 269 HG2 0.03 -0.03 -0.01 -0.04 1.67 1.62 1w3uA1 ARG 269 HG3 0.05 -0.06 -0.12 -0.04 1.67 1.49 1w3uA1 ARG 269 HD2 0.04 0.03 0.02 -0.04 3.22 3.27 1w3uA1 ARG 269 HD3 0.03 -0.03 0.00 -0.04 3.22 3.18 1w3uA1 LYS 270 H 0.04 0.52 -0.22 -0.55 8.42 8.21 1w3uA1 LYS 270 HA 0.05 -0.02 0.51 -0.75 4.32 4.11 1w3uA1 LYS 270 HB2 -0.04 0.04 0.16 -0.04 1.87 1.99 1w3uA1 LYS 270 HB3 -0.02 0.20 0.23 -0.04 1.79 2.16 1w3uA1 LYS 270 HG2 -0.22 -0.03 -0.15 -0.04 1.46 1.02 1w3uA1 LYS 270 HG3 -0.05 -0.06 0.04 -0.04 1.46 1.35 1w3uA1 LYS 270 HD2 -0.17 -0.02 0.02 -0.04 1.69 1.49 1w3uA1 LYS 270 HD3 -0.21 0.05 0.05 -0.04 1.68 1.52 1w3uA1 LYS 270 HE2 -1.49 -0.03 -0.01 -0.04 2.99 1.42 1w3uA1 LYS 270 HE3 -0.43 -0.02 0.00 -0.04 2.99 2.50 1w3uA1 LYS 271 H 0.13 0.62 -0.01 -0.55 8.42 8.61 1w3uA1 LYS 271 HA 0.29 -0.06 0.48 -0.75 4.32 4.28 1w3uA1 LYS 271 HB2 0.12 0.18 0.25 -0.04 1.87 2.38 1w3uA1 LYS 271 HB3 0.12 -0.03 -0.02 -0.04 1.79 1.81 1w3uA1 LYS 271 HG2 0.21 -0.11 -0.02 -0.04 1.46 1.50 1w3uA1 LYS 271 HG3 0.33 -0.08 0.11 -0.04 1.46 1.78 1w3uA1 LYS 271 HD2 0.17 -0.09 -0.07 -0.04 1.69 1.66 1w3uA1 LYS 271 HD3 0.14 0.02 -0.15 -0.04 1.68 1.64 1w3uA1 LYS 271 HE2 0.10 0.02 0.07 -0.04 2.99 3.14 1w3uA1 LYS 271 HE3 0.10 -0.14 -0.07 -0.04 2.99 2.84 1w3uA1 ALA 272 H 0.09 0.75 -0.08 -0.55 8.40 8.62 1w3uA1 ALA 272 HA -0.03 -0.00 0.38 -0.75 4.34 3.93 1w3uA1 ALA 272 HB3 0.14 0.05 0.11 -0.04 1.41 1.67 1w3uA1 SER 273 H 0.11 0.69 -0.15 -0.55 8.46 8.56 1w3uA1 SER 273 HA 0.17 -0.03 0.41 -0.75 4.49 4.28 1w3uA1 SER 273 HB2 0.08 0.05 0.14 -0.04 3.95 4.17 1w3uA1 SER 273 HB3 0.08 0.09 0.20 -0.04 3.93 4.26 1w3uA1 LEU 274 H 0.10 0.59 -0.19 -0.55 8.37 8.33 1w3uA1 LEU 274 HA 0.05 -0.02 0.44 -0.75 4.35 4.06 1w3uA1 LEU 274 HB2 0.18 0.09 0.14 -0.04 1.64 2.01 1w3uA1 LEU 274 HB3 0.03 0.17 0.09 -0.04 1.64 1.88 1w3uA1 LEU 274 HG -0.04 -0.04 -0.12 -0.04 1.64 1.40 1w3uA1 LEU 274 HD13 0.08 -0.01 0.02 -0.04 0.93 0.97 1w3uA1 LEU 274 HD23 -0.22 -0.01 -0.16 -0.04 0.89 0.46 1w3uA1 ILE 275 H -0.05 0.46 -0.25 -0.55 8.25 7.85 1w3uA1 ILE 275 HA -0.18 0.01 0.43 -0.75 4.18 3.70 1w3uA1 ILE 275 HB -0.27 0.14 0.14 -0.04 1.89 1.85 1w3uA1 ILE 275 HG12 -0.16 -0.06 -0.03 -0.04 1.49 1.20 1w3uA1 ILE 275 HG13 -0.08 0.04 0.00 -0.04 1.21 1.13 1w3uA1 ILE 275 HG23 -0.38 -0.02 -0.13 -0.04 0.93 0.35 1w3uA1 ILE 275 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.72 1w3uA1 TYR 276 H -0.05 0.74 0.03 -0.55 8.29 8.45 1w3uA1 TYR 276 HA -0.08 -0.00 0.41 -0.75 4.56 4.13 1w3uA1 TYR 276 HB2 -0.01 0.10 0.14 -0.04 3.06 3.24 1w3uA1 TYR 276 HB3 -0.02 -0.07 0.02 -0.04 2.98 2.87 1w3uA1 TYR 276 HD2 -0.02 -0.03 -0.06 -0.04 7.15 7.00 1w3uA1 TYR 276 HE2 0.01 0.04 -0.02 -0.04 6.85 6.84 1w3uA1 ASP 277 H 0.06 0.67 -0.25 -0.55 8.40 8.33 1w3uA1 ASP 277 HA 0.04 -0.03 0.47 -0.75 4.63 4.37 1w3uA1 ASP 277 HB2 0.03 0.18 0.17 -0.04 2.71 3.04 1w3uA1 ASP 277 HB3 0.02 -0.06 -0.03 -0.04 2.70 2.59 1w3uA1 ALA 278 H -0.05 0.50 -0.18 -0.55 8.40 8.12 1w3uA1 ALA 278 HA -0.02 0.00 0.36 -0.75 4.34 3.93 1w3uA1 ALA 278 HB3 -0.14 0.02 0.08 -0.04 1.41 1.34 1w3uA1 ILE 279 H -0.12 0.51 -0.24 -0.55 8.25 7.85 1w3uA1 ILE 279 HA 0.02 0.00 0.49 -0.75 4.18 3.95 1w3uA1 ILE 279 HB 0.00 0.12 0.15 -0.04 1.89 2.12 1w3uA1 ILE 279 HG12 -0.61 -0.08 -0.16 -0.04 1.49 0.61 1w3uA1 ILE 279 HG13 -0.51 0.10 -0.05 -0.04 1.21 0.70 1w3uA1 ILE 279 HG23 0.06 -0.02 -0.33 -0.04 0.93 0.60 1w3uA1 ILE 279 HD13 -0.30 -0.02 -0.19 -0.04 0.88 0.33 1w3uA1 ASP 280 H 0.04 0.75 0.01 -0.55 8.40 8.65 1w3uA1 ASP 280 HA 0.05 -0.00 0.30 -0.75 4.63 4.22 1w3uA1 ASP 280 HB2 0.04 0.07 0.15 -0.04 2.71 2.92 1w3uA1 ASP 280 HB3 0.02 -0.08 0.07 -0.04 2.70 2.67 1w3uA1 GLN 281 H 0.03 0.62 -0.29 -0.55 8.47 8.29 1w3uA1 GLN 281 HA 0.02 0.06 0.75 -0.75 4.36 4.44 1w3uA1 GLN 281 HB2 0.02 0.11 0.04 -0.04 2.15 2.28 1w3uA1 GLN 281 HB3 0.02 -0.08 0.17 -0.04 2.02 2.09 1w3uA1 GLN 281 HG2 0.02 0.00 -0.00 -0.04 2.40 2.38 1w3uA1 GLN 281 HG3 0.02 0.01 -0.00 -0.04 2.39 2.38 1w3uA1 GLN 281 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.88 1w3uA1 GLN 281 HE22 0.02 -0.02 -0.00 -0.04 7.69 7.65 1w3uA1 SER 282 H 0.07 0.42 -0.47 -0.55 8.46 7.93 1w3uA1 SER 282 HA 0.06 0.16 0.51 -0.75 4.49 4.46 1w3uA1 SER 282 HB2 0.15 -0.10 0.21 -0.04 3.95 4.17 1w3uA1 SER 282 HB3 0.26 0.38 0.21 -0.04 3.93 4.73 1w3uA1 GLY 283 H 0.04 0.16 -0.51 -0.55 8.43 7.57 1w3uA1 GLY 283 HA2 0.03 0.03 0.28 -0.51 4.01 3.83 1w3uA1 GLY 283 HA3 0.03 0.07 0.39 -0.51 4.01 3.98 1w3uA1 GLY 284 H 0.05 0.14 -0.24 -0.55 8.43 7.83 1w3uA1 GLY 284 HA2 0.04 0.05 0.24 -0.51 4.01 3.82 1w3uA1 GLY 284 HA3 0.03 0.06 0.41 -0.51 4.01 4.00 1w3uA1 PHE 285 H 0.13 0.56 -0.44 -0.55 8.34 8.03 1w3uA1 PHE 285 HA -0.12 -0.03 0.40 -0.75 4.62 4.12 1w3uA1 PHE 285 HB2 -0.14 0.07 0.11 -0.04 3.15 3.15 1w3uA1 PHE 285 HB3 -0.30 0.03 0.14 -0.04 3.06 2.89 1w3uA1 PHE 285 HD2 -0.94 0.04 -0.10 -0.04 7.28 6.23 1w3uA1 PHE 285 HE2 -0.05 -0.01 -0.04 -0.04 7.38 7.24 1w3uA1 PHE 285 HZ 0.10 -0.02 -0.05 -0.04 7.32 7.30 1w3uA1 TYR 286 H 0.14 0.11 -0.08 -0.55 8.29 7.90 1w3uA1 TYR 286 HA 0.04 0.29 1.01 -0.75 4.56 5.14 1w3uA1 TYR 286 HB2 -0.02 0.03 0.10 -0.04 3.06 3.12 1w3uA1 TYR 286 HB3 -0.12 -0.04 -0.08 -0.04 2.98 2.70 1w3uA1 TYR 286 HD2 0.10 0.09 -0.08 -0.04 7.15 7.21 1w3uA1 TYR 286 HE2 0.12 0.00 -0.12 -0.04 6.85 6.82 1w3uA1 ARG 287 H 0.19 0.57 0.25 -0.55 8.46 8.92 1w3uA1 ARG 287 HA 0.09 0.15 0.95 -0.75 4.34 4.78 1w3uA1 ARG 287 HB2 0.05 -0.05 -0.03 -0.04 1.90 1.83 1w3uA1 ARG 287 HB3 0.04 0.01 0.00 -0.04 1.80 1.81 1w3uA1 ARG 287 HG2 0.02 0.15 -0.54 -0.04 1.67 1.26 1w3uA1 ARG 287 HG3 0.01 0.06 -0.32 -0.04 1.67 1.37 1w3uA1 ARG 287 HD2 0.01 -0.04 -0.08 -0.04 3.22 3.07 1w3uA1 ARG 287 HD3 -0.01 0.04 -0.11 -0.04 3.22 3.10 1w3uA1 GLY 288 H 0.09 0.11 0.09 -0.55 8.43 8.17 1w3uA1 GLY 288 HA2 0.17 0.16 0.64 -0.51 4.01 4.47 1w3uA1 GLY 288 HA3 0.12 0.03 0.35 -0.51 4.01 4.00 1w3uA1 CYS 289 H 0.11 0.46 0.26 -0.55 8.50 8.79 1w3uA1 CYS 289 HA 0.04 0.09 0.54 -0.75 4.58 4.49 1w3uA1 CYS 289 HB2 0.05 0.03 0.13 -0.04 2.97 3.13 1w3uA1 CYS 289 HB3 0.03 -0.01 0.02 -0.04 2.97 2.97 1w3uA1 VAL 290 H 0.06 0.06 0.06 -0.55 8.24 7.88 1w3uA1 VAL 290 HA 0.02 0.19 0.97 -0.75 4.13 4.55 1w3uA1 VAL 290 HB 0.00 0.05 0.14 -0.04 2.12 2.27 1w3uA1 VAL 290 HG13 0.04 -0.03 -0.18 -0.04 0.97 0.76 1w3uA1 VAL 290 HG23 0.01 0.07 -0.22 -0.04 0.95 0.77 1w3uA1 ASP 291 H -0.01 0.53 0.27 -0.55 8.40 8.64 1w3uA1 ASP 291 HA -0.02 0.07 0.41 -0.75 4.63 4.34 1w3uA1 ASP 291 HB2 -0.03 -0.01 0.15 -0.04 2.71 2.78 1w3uA1 ASP 291 HB3 -0.03 -0.14 0.07 -0.04 2.70 2.56 1w3uA1 VAL 292 H -0.05 0.15 0.21 -0.55 8.24 8.00 1w3uA1 VAL 292 HA -0.15 0.13 0.45 -0.75 4.13 3.80 1w3uA1 VAL 292 HB -0.06 -0.06 0.15 -0.04 2.12 2.11 1w3uA1 VAL 292 HG13 -0.10 0.02 -0.08 -0.04 0.97 0.77 1w3uA1 VAL 292 HG23 -0.06 0.02 0.12 -0.04 0.95 0.99 1w3uA1 ASP 293 H -0.05 0.04 -0.18 -0.55 8.40 7.67 1w3uA1 ASP 293 HA -0.06 0.16 0.34 -0.75 4.63 4.31 1w3uA1 ASP 293 HB2 -0.03 -0.03 0.03 -0.04 2.71 2.63 1w3uA1 ASP 293 HB3 -0.03 0.02 0.13 -0.04 2.70 2.78 1w3uA1 SER 294 H -0.07 0.57 -0.52 -0.55 8.46 7.89 1w3uA1 SER 294 HA -0.08 0.22 0.95 -0.75 4.49 4.83 1w3uA1 SER 294 HB2 -0.05 0.22 0.11 -0.04 3.95 4.19 1w3uA1 SER 294 HB3 -0.09 -0.12 0.15 -0.04 3.93 3.83 1w3uA1 ARG 295 H -0.11 0.36 -0.11 -0.55 8.46 8.05 1w3uA1 ARG 295 HA -0.01 0.06 0.45 -0.75 4.34 4.09 1w3uA1 ARG 295 HB2 -0.27 0.08 0.17 -0.04 1.90 1.84 1w3uA1 ARG 295 HB3 -0.38 0.03 -0.06 -0.04 1.80 1.36 1w3uA1 ARG 295 HG2 -0.24 -0.03 0.06 -0.04 1.67 1.41 1w3uA1 ARG 295 HG3 -0.20 0.10 -0.01 -0.04 1.67 1.53 1w3uA1 ARG 295 HD2 -0.43 -0.01 0.15 -0.04 3.22 2.89 1w3uA1 ARG 295 HD3 -1.54 -0.02 0.04 -0.04 3.22 1.66 1w3uA1 SER 296 H 0.11 0.51 0.32 -0.55 8.46 8.85 1w3uA1 SER 296 HA 0.06 0.07 0.59 -0.75 4.49 4.47 1w3uA1 SER 296 HB2 0.06 -0.02 -0.48 -0.04 3.95 3.47 1w3uA1 SER 296 HB3 0.10 0.34 0.05 -0.04 3.93 4.38 1w3uA1 ASP 297 H 0.09 0.15 0.05 -0.55 8.40 8.15 1w3uA1 ASP 297 HA 0.17 0.22 0.75 -0.75 4.63 5.01 1w3uA1 ASP 297 HB2 0.09 -0.03 0.00 -0.04 2.71 2.74 1w3uA1 ASP 297 HB3 0.09 0.05 -0.03 -0.04 2.70 2.78 1w3uA1 MET 298 H 0.07 -0.08 -0.22 -0.55 8.47 7.70 1w3uA1 MET 298 HA 0.00 0.31 0.78 -0.75 4.52 4.86 1w3uA1 MET 298 HB2 0.10 -0.12 -0.05 -0.04 2.15 2.04 1w3uA1 MET 298 HB3 0.13 0.03 -0.03 -0.04 2.03 2.12 1w3uA1 MET 298 HG2 0.11 -0.10 -0.24 -0.04 2.63 2.35 1w3uA1 MET 298 HG3 0.14 -0.05 -0.01 -0.04 2.56 2.60 1w3uA1 MET 298 HE3 0.12 0.08 -0.19 -0.04 2.10 2.07 1w3uA1 ASN 299 H 0.04 0.06 -0.19 -0.55 8.53 7.89 1w3uA1 ASN 299 HA -0.07 0.25 0.82 -0.75 4.76 5.01 1w3uA1 ASN 299 HB2 0.05 -0.15 0.05 -0.04 2.88 2.79 1w3uA1 ASN 299 HB3 0.02 0.14 -0.06 -0.04 2.79 2.84 1w3uA1 ASN 299 HD21 0.11 -0.02 -0.03 -0.04 7.03 7.04 1w3uA1 ASN 299 HD22 -0.04 0.07 -0.02 -0.04 7.74 7.70 1w3uA1 ILE 300 H -0.03 0.74 0.08 -0.55 8.25 8.49 1w3uA1 ILE 300 HA 0.05 0.16 0.86 -0.75 4.18 4.50 1w3uA1 ILE 300 HB -0.14 -0.00 0.14 -0.04 1.89 1.84 1w3uA1 ILE 300 HG12 -0.23 0.18 -0.11 -0.04 1.49 1.29 1w3uA1 ILE 300 HG13 -0.12 -0.02 -0.29 -0.04 1.21 0.73 1w3uA1 ILE 300 HG23 -0.36 -0.01 -0.18 -0.04 0.93 0.34 1w3uA1 ILE 300 HD13 -0.59 -0.02 -0.02 -0.04 0.88 0.21 1w3uA1 THR 301 H 0.11 0.18 0.27 -0.55 8.28 8.30 1w3uA1 THR 301 HA -0.03 0.34 1.02 -0.75 4.39 4.96 1w3uA1 THR 301 HB -0.01 0.07 0.06 -0.04 4.32 4.40 1w3uA1 THR 301 HG23 0.00 -0.01 -0.33 -0.04 1.22 0.85 1w3uA1 PHE 302 H -0.34 0.62 0.41 -0.55 8.34 8.48 1w3uA1 PHE 302 HA -0.02 0.15 0.80 -0.75 4.62 4.79 1w3uA1 PHE 302 HB2 -0.03 0.02 -0.12 -0.04 3.15 2.99 1w3uA1 PHE 302 HB3 -0.06 0.02 -0.32 -0.04 3.06 2.67 1w3uA1 PHE 302 HD2 -0.14 0.05 -0.36 -0.04 7.28 6.78 1w3uA1 PHE 302 HE2 -0.58 -0.01 -0.17 -0.04 7.38 6.58 1w3uA1 PHE 302 HZ -0.54 -0.00 -0.15 -0.04 7.32 6.59 1w3uA1 ARG 303 H 0.13 0.73 0.34 -0.55 8.46 9.10 1w3uA1 ARG 303 HA -0.13 0.03 1.04 -0.75 4.34 4.52 1w3uA1 ARG 303 HB2 -0.00 0.07 0.00 -0.04 1.90 1.92 1w3uA1 ARG 303 HB3 -0.04 -0.03 0.11 -0.04 1.80 1.79 1w3uA1 ARG 303 HG2 -0.08 0.05 -0.40 -0.04 1.67 1.21 1w3uA1 ARG 303 HG3 -0.01 0.04 -0.21 -0.04 1.67 1.45 1w3uA1 ARG 303 HD2 -0.03 0.22 -0.08 -0.04 3.22 3.29 1w3uA1 ARG 303 HD3 -0.02 -0.01 -0.05 -0.04 3.22 3.09 1w3uA1 LEU 304 H -0.07 0.01 0.16 -0.55 8.37 7.92 1w3uA1 LEU 304 HA -0.16 0.55 1.00 -0.75 4.35 4.99 1w3uA1 LEU 304 HB2 -0.08 -0.11 0.05 -0.04 1.64 1.47 1w3uA1 LEU 304 HB3 -0.25 -0.15 0.21 -0.04 1.64 1.41 1w3uA1 LEU 304 HG -0.27 0.26 0.03 -0.04 1.64 1.62 1w3uA1 LEU 304 HD13 0.05 -0.04 -0.36 -0.04 0.93 0.55 1w3uA1 LEU 304 HD23 0.22 -0.00 -0.12 -0.04 0.89 0.95 1w3uA1 ALA 305 H -0.31 0.19 0.20 -0.55 8.40 7.93 1w3uA1 ALA 305 HA -0.09 0.17 0.35 -0.75 4.34 4.02 1w3uA1 ALA 305 HB3 -0.12 0.02 0.13 -0.04 1.41 1.40 1w3uA1 SER 306 H -0.08 0.08 -0.25 -0.55 8.46 7.67 1w3uA1 SER 306 HA -0.03 0.28 0.69 -0.75 4.49 4.67 1w3uA1 SER 306 HB2 -0.01 -0.05 0.16 -0.04 3.95 4.01 1w3uA1 SER 306 HB3 -0.02 0.23 -0.20 -0.04 3.93 3.89 1w3uA1 GLU 307 H -0.01 0.27 0.19 -0.55 8.60 8.50 1w3uA1 GLU 307 HA -0.01 0.09 0.44 -0.75 4.29 4.06 1w3uA1 GLU 307 HB2 -0.01 0.05 0.19 -0.04 2.09 2.29 1w3uA1 GLU 307 HB3 0.00 0.04 0.01 -0.04 1.99 2.00 1w3uA1 GLU 307 HG2 -0.01 -0.04 0.13 -0.04 2.34 2.37 1w3uA1 GLU 307 HG3 -0.01 0.08 0.07 -0.04 2.34 2.43 1w3uA1 GLU 308 H 0.01 0.10 -0.20 -0.55 8.60 7.96 1w3uA1 GLU 308 HA 0.04 0.11 0.40 -0.75 4.29 4.09 1w3uA1 GLU 308 HB2 0.02 0.05 0.08 -0.04 2.09 2.20 1w3uA1 GLU 308 HB3 0.02 -0.03 0.09 -0.04 1.99 2.03 1w3uA1 GLU 308 HG2 0.03 0.06 -0.05 -0.04 2.34 2.34 1w3uA1 GLU 308 HG3 0.06 0.03 -0.43 -0.04 2.34 1.97 1w3uA1 LEU 309 H 0.03 0.06 -0.22 -0.55 8.37 7.70 1w3uA1 LEU 309 HA 0.20 0.12 0.42 -0.75 4.35 4.33 1w3uA1 LEU 309 HB2 -0.00 -0.07 0.14 -0.04 1.64 1.67 1w3uA1 LEU 309 HB3 0.15 0.07 0.03 -0.04 1.64 1.84 1w3uA1 LEU 309 HG 0.05 -0.07 0.02 -0.04 1.64 1.60 1w3uA1 LEU 309 HD13 -0.11 0.01 0.05 -0.04 0.93 0.84 1w3uA1 LEU 309 HD23 0.17 0.04 0.02 -0.04 0.89 1.09 1w3uA1 GLU 310 H 0.03 0.38 -0.26 -0.55 8.60 8.20 1w3uA1 GLU 310 HA 0.02 0.07 0.46 -0.75 4.29 4.08 1w3uA1 GLU 310 HB2 -0.02 0.06 0.21 -0.04 2.09 2.31 1w3uA1 GLU 310 HB3 -0.06 0.02 0.09 -0.04 1.99 1.99 1w3uA1 GLU 310 HG2 -0.12 0.03 0.09 -0.04 2.34 2.29 1w3uA1 GLU 310 HG3 -0.05 0.08 0.07 -0.04 2.34 2.40 1w3uA1 LYS 311 H 0.06 0.53 -0.11 -0.55 8.42 8.35 1w3uA1 LYS 311 HA 0.05 0.01 0.46 -0.75 4.32 4.09 1w3uA1 GLU 312 H 0.16 0.44 -0.22 -0.55 8.60 8.43 1w3uA1 GLU 312 HA 0.17 0.01 0.49 -0.75 4.29 4.21 1w3uA1 GLU 312 HB2 0.46 0.12 0.16 -0.04 2.09 2.78 1w3uA1 GLU 312 HB3 0.39 -0.00 0.01 -0.04 1.99 2.35 1w3uA1 GLU 312 HG2 0.14 -0.04 0.02 -0.04 2.34 2.42 1w3uA1 GLU 312 HG3 0.14 0.23 0.09 -0.04 2.34 2.76 1w3uA1 PHE 313 H 0.22 0.56 -0.13 -0.55 8.34 8.45 1w3uA1 PHE 313 HA -0.64 0.03 0.41 -0.75 4.62 3.67 1w3uA1 PHE 313 HB2 -0.44 0.07 0.09 -0.04 3.15 2.82 1w3uA1 PHE 313 HB3 -0.16 0.08 0.12 -0.04 3.06 3.06 1w3uA1 PHE 313 HD2 -0.47 0.00 -0.24 -0.04 7.28 6.54 1w3uA1 PHE 313 HE2 -0.06 0.00 -0.10 -0.04 7.38 7.18 1w3uA1 PHE 313 HZ -0.00 0.03 -0.11 -0.04 7.32 7.20 1w3uA1 VAL 314 H 0.15 0.65 -0.10 -0.55 8.24 8.40 1w3uA1 VAL 314 HA 0.09 -0.01 0.42 -0.75 4.13 3.87 1w3uA1 VAL 314 HB 0.06 0.10 0.17 -0.04 2.12 2.41 1w3uA1 VAL 314 HG13 0.03 -0.03 -0.12 -0.04 0.97 0.80 1w3uA1 VAL 314 HG23 0.04 0.03 0.01 -0.04 0.95 0.99 1w3uA1 LYS 315 H 0.07 0.62 -0.09 -0.55 8.42 8.47 1w3uA1 LYS 315 HA 0.04 -0.00 0.37 -0.75 4.32 3.98 1w3uA1 LYS 315 HB2 0.05 -0.05 0.10 -0.04 1.87 1.92 1w3uA1 LYS 315 HB3 0.08 0.15 0.19 -0.04 1.79 2.17 1w3uA1 LYS 315 HG2 0.09 0.03 -0.07 -0.04 1.46 1.47 1w3uA1 LYS 315 HG3 0.07 -0.03 -0.47 -0.04 1.46 0.99 1w3uA1 LYS 315 HD2 0.05 -0.01 -0.04 -0.04 1.69 1.65 1w3uA1 LYS 315 HD3 0.05 -0.03 0.00 -0.04 1.68 1.66 1w3uA1 LYS 315 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.96 1w3uA1 LYS 315 HE3 0.07 0.02 -0.01 -0.04 2.99 3.03 1w3uA1 ALA 316 H 0.11 0.73 -0.09 -0.55 8.40 8.60 1w3uA1 ALA 316 HA 0.13 -0.00 0.40 -0.75 4.34 4.11 1w3uA1 ALA 316 HB3 0.33 0.00 0.09 -0.04 1.41 1.78 1w3uA1 SER 317 H -0.19 0.76 -0.13 -0.55 8.46 8.36 1w3uA1 SER 317 HA -0.93 0.01 0.45 -0.75 4.49 3.27 1w3uA1 SER 317 HB2 -0.81 -0.09 0.02 -0.04 3.95 3.03 1w3uA1 SER 317 HB3 -0.99 0.08 0.09 -0.04 3.93 3.07 1w3uA1 GLU 318 H -0.04 0.60 -0.09 -0.55 8.60 8.52 1w3uA1 GLU 318 HA 0.04 0.24 0.56 -0.75 4.29 4.38 1w3uA1 GLU 318 HB2 0.02 0.11 0.21 -0.04 2.09 2.39 1w3uA1 GLU 318 HB3 0.02 -0.08 0.06 -0.04 1.99 1.95 1w3uA1 GLU 318 HG2 0.04 -0.06 0.14 -0.04 2.34 2.42 1w3uA1 GLU 318 HG3 0.01 0.23 0.16 -0.04 2.34 2.71 1w3uA1 GLN 319 H 0.03 0.58 -0.14 -0.55 8.47 8.39 1w3uA1 GLN 319 HA 0.03 0.02 0.51 -0.75 4.36 4.16 1w3uA1 GLN 319 HB2 0.07 0.13 0.14 -0.04 2.15 2.45 1w3uA1 GLN 319 HB3 0.05 -0.06 0.08 -0.04 2.02 2.05 1w3uA1 GLN 319 HG2 0.04 -0.07 0.05 -0.04 2.40 2.37 1w3uA1 GLN 319 HG3 0.04 0.11 0.08 -0.04 2.39 2.58 1w3uA1 GLN 319 HE21 0.05 -0.03 -0.01 -0.04 6.97 6.93 1w3uA1 GLN 319 HE22 0.04 -0.02 0.01 -0.04 7.69 7.67 1w3uA1 GLU 320 H 0.05 0.41 -0.31 -0.55 8.60 8.20 1w3uA1 GLU 320 HA 0.07 0.12 0.87 -0.75 4.29 4.60 1w3uA1 GLU 320 HB2 0.15 0.03 0.11 -0.04 2.09 2.34 1w3uA1 GLU 320 HB3 0.22 -0.07 0.18 -0.04 1.99 2.28 1w3uA1 GLU 320 HG2 0.16 -0.00 -0.04 -0.04 2.34 2.41 1w3uA1 GLU 320 HG3 0.19 0.18 -0.02 -0.04 2.34 2.65 1w3uA1 GLY 321 H 0.01 0.41 -0.32 -0.55 8.43 7.99 1w3uA1 GLY 321 HA2 -0.06 0.02 0.25 -0.51 4.01 3.72 1w3uA1 GLY 321 HA3 -0.15 0.05 0.43 -0.51 4.01 3.82 1w3uA1 PHE 322 H 0.16 0.61 0.05 -0.55 8.34 8.60 1w3uA1 PHE 322 HA 0.19 0.25 0.98 -0.75 4.62 5.29 1w3uA1 PHE 322 HB2 -0.19 -0.07 -0.11 -0.04 3.15 2.75 1w3uA1 PHE 322 HB3 -0.00 -0.04 -0.10 -0.04 3.06 2.88 1w3uA1 PHE 322 HD2 -0.10 0.07 -0.03 -0.04 7.28 7.19 1w3uA1 PHE 322 HE2 -0.18 0.01 -0.11 -0.04 7.38 7.06 1w3uA1 PHE 322 HZ -0.18 0.11 -0.32 -0.04 7.32 6.89 1w3uA1 VAL 323 H 0.27 0.67 0.34 -0.55 8.24 8.97 1w3uA1 VAL 323 HA 0.10 0.16 0.92 -0.75 4.13 4.56 1w3uA1 VAL 323 HB 0.09 -0.13 0.12 -0.04 2.12 2.16 1w3uA1 VAL 323 HG13 0.05 -0.00 -0.09 -0.04 0.97 0.89 1w3uA1 VAL 323 HG23 0.02 0.05 -0.20 -0.04 0.95 0.78 1w3uA1 GLY 324 H 0.09 0.18 0.14 -0.55 8.43 8.29 1w3uA1 GLY 324 HA2 0.08 0.01 0.29 -0.51 4.01 3.89 1w3uA1 GLY 324 HA3 0.13 0.07 0.11 -0.51 4.01 3.80 1w3uA1 LEU 325 H 0.08 0.04 -0.19 -0.55 8.37 7.75 1w3uA1 LEU 325 HA 0.01 0.44 0.45 -0.75 4.35 4.50 1w3uA1 LEU 325 HB2 0.03 -0.04 -0.05 -0.04 1.64 1.54 1w3uA1 LEU 325 HB3 -0.01 -0.04 -0.05 -0.04 1.64 1.49 1w3uA1 LEU 325 HG 0.04 -0.04 -0.23 -0.04 1.64 1.37 1w3uA1 LEU 325 HD13 -0.25 0.00 -0.11 -0.04 0.93 0.54 1w3uA1 LEU 325 HD23 -0.41 0.05 -0.07 -0.04 0.89 0.41 1w3uA1 LYS 326 H 0.02 -0.07 -0.19 -0.55 8.42 7.63 1w3uA1 LYS 326 HA -0.04 0.07 0.52 -0.75 4.32 4.11 1w3uA1 LYS 326 HB2 0.01 -0.06 0.09 -0.04 1.87 1.87 1w3uA1 LYS 326 HB3 0.01 -0.07 0.07 -0.04 1.79 1.76 1w3uA1 LYS 326 HG2 -0.01 0.21 -0.27 -0.04 1.46 1.35 1w3uA1 LYS 326 HG3 -0.02 0.02 0.03 -0.04 1.46 1.45 1w3uA1 LYS 326 HD2 0.00 -0.04 0.00 -0.04 1.69 1.61 1w3uA1 LYS 326 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.55 1w3uA1 LYS 326 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.90 1w3uA1 LYS 326 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1w3uA1 GLY 327 H -0.09 0.63 0.32 -0.55 8.43 8.75 1w3uA1 GLY 327 HA2 0.01 0.07 0.31 -0.51 4.01 3.90 1w3uA1 GLY 327 HA3 -0.05 0.16 -0.08 -0.51 4.01 3.52 1w3uA1 HIS 328 H 0.16 0.14 0.08 -0.55 8.41 8.25 1w3uA1 HIS 328 HA -0.01 0.15 0.57 -0.75 4.63 4.58 1w3uA1 HIS 328 HB2 -0.03 0.06 0.10 -0.04 3.26 3.35 1w3uA1 HIS 328 HB3 -0.04 -0.20 -0.05 -0.04 3.20 2.87 1w3uA1 HIS 328 HD2 0.03 0.12 -0.02 -0.04 6.97 7.06 1w3uA1 HIS 328 HE1 -0.03 -0.02 -0.01 -0.04 7.75 7.64 1w3uA1 ARG 329 H -0.06 0.15 0.15 -0.55 8.46 8.15 1w3uA1 ARG 329 HA -0.01 0.12 0.35 -0.75 4.34 4.05 1w3uA1 SER 330 H 0.04 0.02 -0.21 -0.55 8.46 7.77 1w3uA1 SER 330 HA 0.00 0.10 0.27 -0.75 4.49 4.10 1w3uA1 SER 330 HB2 -0.01 0.04 0.02 -0.04 3.95 3.96 1w3uA1 SER 330 HB3 -0.00 -0.04 0.05 -0.04 3.93 3.89 1w3uA1 VAL 331 H 0.03 0.22 -0.60 -0.55 8.24 7.33 1w3uA1 VAL 331 HA 0.00 0.13 0.72 -0.75 4.13 4.23 1w3uA1 VAL 331 HB -0.00 0.06 0.04 -0.04 2.12 2.18 1w3uA1 VAL 331 HG13 -0.02 0.05 -0.05 -0.04 0.97 0.91 1w3uA1 VAL 331 HG23 -0.02 -0.01 -0.18 -0.04 0.95 0.70 1w3uA1 GLY 332 H -0.00 0.27 -0.03 -0.55 8.43 8.13 1w3uA1 GLY 332 HA2 -0.03 0.00 0.18 -0.51 4.01 3.66 1w3uA1 GLY 332 HA3 -0.03 0.00 0.46 -0.51 4.01 3.93 1w3uA1 GLY 333 H -0.07 -0.00 0.13 -0.55 8.43 7.94 1w3uA1 GLY 333 HA2 -0.17 -0.13 0.44 -0.51 4.01 3.63 1w3uA1 GLY 333 HA3 -0.19 0.25 0.65 -0.51 4.01 4.20 1w3uA1 LEU 334 H -0.51 0.73 0.50 -0.55 8.37 8.55 1w3uA1 LEU 334 HA -0.32 0.15 0.94 -0.75 4.35 4.37 1w3uA1 LEU 334 HB2 -2.09 0.02 0.04 -0.04 1.64 -0.43 1w3uA1 LEU 334 HB3 -0.89 0.04 -0.06 -0.04 1.64 0.69 1w3uA1 LEU 334 HG -1.10 0.00 -0.14 -0.04 1.64 0.36 1w3uA1 LEU 334 HD13 -0.12 0.02 -0.24 -0.04 0.93 0.55 1w3uA1 LEU 334 HD23 -0.65 -0.06 -0.13 -0.04 0.89 0.00 1w3uA1 ARG 335 H -0.19 0.79 0.18 -0.55 8.46 8.69 1w3uA1 ARG 335 HA -0.10 0.29 0.77 -0.75 4.34 4.54 1w3uA1 ARG 335 HB2 -0.05 -0.02 -0.14 -0.04 1.90 1.65 1w3uA1 ARG 335 HB3 -0.01 0.05 -0.03 -0.04 1.80 1.77 1w3uA1 ARG 335 HG2 0.01 -0.02 -0.40 -0.04 1.67 1.22 1w3uA1 ARG 335 HG3 -0.00 -0.01 -0.30 -0.04 1.67 1.31 1w3uA1 ARG 335 HD2 0.04 0.05 -0.03 -0.04 3.22 3.24 1w3uA1 ARG 335 HD3 0.01 0.03 0.01 -0.04 3.22 3.22 1w3uA1 ALA 336 H 0.01 0.66 0.18 -0.55 8.40 8.70 1w3uA1 ALA 336 HA -0.03 0.16 0.86 -0.75 4.34 4.58 1w3uA1 ALA 336 HB3 -0.11 -0.00 0.03 -0.04 1.41 1.29 1w3uA1 SER 337 H 0.16 0.38 0.09 -0.55 8.46 8.54 1w3uA1 SER 337 HA -0.20 0.18 0.86 -0.75 4.49 4.57 1w3uA1 SER 337 HB2 0.01 0.25 -0.13 -0.04 3.95 4.04 1w3uA1 SER 337 HB3 -0.56 -0.06 0.03 -0.04 3.93 3.29 1w3uA1 ILE 338 H -0.32 0.72 0.22 -0.55 8.25 8.32 1w3uA1 ILE 338 HA -0.04 0.13 0.82 -0.75 4.18 4.33 1w3uA1 ILE 338 HB 0.05 0.01 0.10 -0.04 1.89 2.02 1w3uA1 ILE 338 HG12 -0.03 0.03 -0.27 -0.04 1.49 1.18 1w3uA1 ILE 338 HG13 -0.01 0.13 -0.03 -0.04 1.21 1.25 1w3uA1 ILE 338 HG23 0.22 -0.03 -0.42 -0.04 0.93 0.65 1w3uA1 ILE 338 HD13 0.01 -0.04 -0.15 -0.04 0.88 0.65 1w3uA1 TYR 339 H -0.43 0.09 -0.08 -0.55 8.29 7.32 1w3uA1 TYR 339 HA 0.06 0.06 0.42 -0.75 4.56 4.35 1w3uA1 TYR 339 HB2 0.00 -0.05 -0.00 -0.04 3.06 2.97 1w3uA1 TYR 339 HB3 0.02 -0.03 0.09 -0.04 2.98 3.02 1w3uA1 TYR 339 HD2 0.02 -0.00 -0.01 -0.04 7.15 7.11 1w3uA1 TYR 339 HE2 0.03 0.01 -0.01 -0.04 6.85 6.84 1w3uA1 ASN 340 H 0.23 0.13 0.12 -0.55 8.53 8.46 1w3uA1 ASN 340 HA 0.22 0.12 0.31 -0.75 4.76 4.66 1w3uA1 ASN 340 HB2 0.26 -0.05 0.11 -0.04 2.88 3.16 1w3uA1 ASN 340 HB3 0.55 -0.02 -0.03 -0.04 2.79 3.26 1w3uA1 ASN 340 HD21 0.14 0.53 0.12 -0.04 7.03 7.78 1w3uA1 ASN 340 HD22 0.28 -0.07 0.05 -0.04 7.74 7.95 1w3uA1 ALA 341 H 0.08 0.07 -0.34 -0.55 8.40 7.66 1w3uA1 ALA 341 HA -0.04 0.05 0.14 -0.75 4.34 3.73 1w3uA1 ALA 341 HB3 -0.31 0.01 -0.35 -0.04 1.41 0.73 1w3uA1 VAL 342 H 0.07 0.44 -0.43 -0.55 8.24 7.77 1w3uA1 VAL 342 HA -0.08 0.01 0.54 -0.75 4.13 3.85 1w3uA1 VAL 342 HB -0.01 0.17 0.00 -0.04 2.12 2.24 1w3uA1 VAL 342 HG13 -0.27 0.00 -0.09 -0.04 0.97 0.57 1w3uA1 VAL 342 HG23 -0.07 0.04 0.08 -0.04 0.95 0.96 1w3uA1 PRO 343 HA 0.13 0.18 0.47 -0.51 4.44 4.71 1w3uA1 PRO 343 HB2 0.07 -0.23 0.08 -0.04 2.28 2.16 1w3uA1 PRO 343 HB3 0.10 0.03 0.16 -0.04 2.02 2.27 1w3uA1 PRO 343 HG2 0.02 0.01 0.15 -0.04 2.03 2.16 1w3uA1 PRO 343 HG3 0.04 0.12 0.16 -0.04 2.03 2.30 1w3uA1 PRO 343 HD2 -0.05 -0.01 0.26 -0.04 3.68 3.84 1w3uA1 PRO 343 HD3 -0.05 0.25 0.42 -0.04 3.65 4.23 1w3uA1 TYR 344 H 0.23 0.21 0.19 -0.55 8.29 8.37 1w3uA1 TYR 344 HA 0.05 0.13 0.53 -0.75 4.56 4.52 1w3uA1 TYR 344 HB2 0.05 0.11 0.18 -0.04 3.06 3.36 1w3uA1 TYR 344 HB3 0.05 -0.05 0.14 -0.04 2.98 3.08 1w3uA1 TYR 344 HD2 0.04 0.01 -0.04 -0.04 7.15 7.12 1w3uA1 TYR 344 HE2 0.03 0.06 -0.07 -0.04 6.85 6.83 1w3uA1 GLU 345 H 0.12 0.09 -0.23 -0.55 8.60 8.04 1w3uA1 GLU 345 HA -0.05 0.05 0.29 -0.75 4.29 3.83 1w3uA1 GLU 345 HB2 0.09 -0.01 0.07 -0.04 2.09 2.20 1w3uA1 GLU 345 HB3 0.09 0.07 -0.02 -0.04 1.99 2.09 1w3uA1 GLU 345 HG2 0.09 0.05 0.03 -0.04 2.34 2.47 1w3uA1 GLU 345 HG3 0.08 0.02 0.04 -0.04 2.34 2.44 1w3uA1 SER 346 H 0.03 0.31 -0.26 -0.55 8.46 7.98 1w3uA1 SER 346 HA -0.05 0.07 0.51 -0.75 4.49 4.26 1w3uA1 SER 346 HB2 -0.14 0.20 0.05 -0.04 3.95 4.02 1w3uA1 SER 346 HB3 -0.20 -0.02 -0.03 -0.04 3.93 3.64 1w3uA1 CYS 347 H -0.00 0.38 -0.23 -0.55 8.50 8.10 1w3uA1 CYS 347 HA 0.21 0.03 0.42 -0.75 4.58 4.49 1w3uA1 CYS 347 HB2 -0.16 0.13 0.22 -0.04 2.97 3.12 1w3uA1 CYS 347 HB3 -0.04 0.01 0.05 -0.04 2.97 2.95 1w3uA1 GLU 348 H -0.31 0.61 -0.01 -0.55 8.60 8.34 1w3uA1 GLU 348 HA -0.19 0.03 0.47 -0.75 4.29 3.84 1w3uA1 GLU 348 HB2 -0.17 0.09 0.14 -0.04 2.09 2.11 1w3uA1 GLU 348 HB3 -0.11 -0.02 -0.02 -0.04 1.99 1.79 1w3uA1 GLU 348 HG2 -0.38 -0.01 0.01 -0.04 2.34 1.92 1w3uA1 GLU 348 HG3 -1.07 0.12 -0.05 -0.04 2.34 1.30 1w3uA1 ALA 349 H -0.14 0.57 -0.16 -0.55 8.40 8.12 1w3uA1 ALA 349 HA -0.05 -0.01 0.45 -0.75 4.34 3.97 1w3uA1 ALA 349 HB3 -0.61 0.05 0.11 -0.04 1.41 0.92 1w3uA1 LEU 350 H 0.07 0.55 -0.24 -0.55 8.37 8.20 1w3uA1 LEU 350 HA -0.31 0.01 0.48 -0.75 4.35 3.77 1w3uA1 LEU 350 HB2 -0.19 0.02 0.06 -0.04 1.64 1.50 1w3uA1 LEU 350 HB3 -0.08 0.14 0.17 -0.04 1.64 1.82 1w3uA1 LEU 350 HG -0.24 -0.02 -0.29 -0.04 1.64 1.04 1w3uA1 LEU 350 HD13 -0.45 -0.02 -0.02 -0.04 0.93 0.39 1w3uA1 LEU 350 HD23 -0.56 -0.00 -0.08 -0.04 0.89 0.21 1w3uA1 VAL 351 H -0.09 0.61 -0.05 -0.55 8.24 8.16 1w3uA1 VAL 351 HA -0.15 0.02 0.33 -0.75 4.13 3.57 1w3uA1 VAL 351 HB -0.10 -0.04 0.04 -0.04 2.12 1.98 1w3uA1 VAL 351 HG13 -0.13 0.07 -0.09 -0.04 0.97 0.78 1w3uA1 VAL 351 HG23 -0.08 0.02 0.01 -0.04 0.95 0.85 1w3uA1 GLN 352 H -0.09 0.67 -0.14 -0.55 8.47 8.37 1w3uA1 GLN 352 HA -0.24 0.00 0.54 -0.75 4.36 3.91 1w3uA1 GLN 352 HB2 -0.03 0.13 0.19 -0.04 2.15 2.39 1w3uA1 GLN 352 HB3 -0.11 -0.06 0.03 -0.04 2.02 1.84 1w3uA1 GLN 352 HG2 -0.02 -0.06 0.04 -0.04 2.40 2.32 1w3uA1 GLN 352 HG3 -0.06 0.05 0.07 -0.04 2.39 2.41 1w3uA1 GLN 352 HE21 0.02 -0.04 -0.07 -0.04 6.97 6.83 1w3uA1 GLN 352 HE22 -0.00 -0.02 -0.04 -0.04 7.69 7.59 1w3uA1 PHE 353 H 0.02 0.69 -0.16 -0.55 8.34 8.34 1w3uA1 PHE 353 HA -0.11 -0.03 0.40 -0.75 4.62 4.13 1w3uA1 PHE 353 HB2 -0.00 0.03 0.11 -0.04 3.15 3.24 1w3uA1 PHE 353 HB3 -0.45 0.15 0.18 -0.04 3.06 2.89 1w3uA1 PHE 353 HD2 -0.27 0.04 -0.10 -0.04 7.28 6.90 1w3uA1 PHE 353 HE2 -1.22 0.01 -0.13 -0.04 7.38 5.99 1w3uA1 PHE 353 HZ -0.45 -0.04 -0.11 -0.04 7.32 6.69 1w3uA1 MET 354 H -0.07 0.61 -0.15 -0.55 8.47 8.32 1w3uA1 MET 354 HA 0.12 -0.04 0.37 -0.75 4.52 4.23 1w3uA1 MET 354 HB2 -0.13 0.10 0.14 -0.04 2.15 2.21 1w3uA1 MET 354 HB3 -0.19 -0.03 -0.06 -0.04 2.03 1.71 1w3uA1 MET 354 HG2 -0.06 -0.08 -0.05 -0.04 2.63 2.40 1w3uA1 MET 354 HG3 0.02 0.17 -0.00 -0.04 2.56 2.71 1w3uA1 MET 354 HE3 -1.20 -0.00 -0.17 -0.04 2.10 0.68 1w3uA1 GLU 355 H -0.15 0.54 -0.29 -0.55 8.60 8.15 1w3uA1 GLU 355 HA -0.02 0.03 0.49 -0.75 4.29 4.04 1w3uA1 GLU 355 HB2 -0.05 -0.02 0.09 -0.04 2.09 2.07 1w3uA1 GLU 355 HB3 -0.18 0.18 0.24 -0.04 1.99 2.19 1w3uA1 GLU 355 HG2 0.04 -0.02 -0.03 -0.04 2.34 2.28 1w3uA1 GLU 355 HG3 0.07 -0.02 -0.57 -0.04 2.34 1.77 1w3uA1 HIS 356 H -0.37 0.66 0.02 -0.55 8.41 8.17 1w3uA1 HIS 356 HA -0.08 0.00 0.46 -0.75 4.63 4.25 1w3uA1 HIS 356 HB2 -0.14 0.06 0.11 -0.04 3.26 3.26 1w3uA1 HIS 356 HB3 -0.05 -0.06 0.01 -0.04 3.20 3.06 1w3uA1 HIS 356 HD2 -0.02 -0.07 -0.06 -0.04 6.97 6.77 1w3uA1 HIS 356 HE1 0.06 -0.04 -0.07 -0.04 7.75 7.66 1w3uA1 PHE 357 H -0.21 0.75 -0.17 -0.55 8.34 8.16 1w3uA1 PHE 357 HA -0.21 0.01 0.40 -0.75 4.62 4.06 1w3uA1 PHE 357 HB2 -1.10 0.03 0.06 -0.04 3.15 2.10 1w3uA1 PHE 357 HB3 -0.15 0.10 0.10 -0.04 3.06 3.07 1w3uA1 PHE 357 HD2 0.16 0.04 -0.15 -0.04 7.28 7.30 1w3uA1 PHE 357 HE2 0.26 -0.02 -0.18 -0.04 7.38 7.40 1w3uA1 PHE 357 HZ 0.22 -0.05 -0.06 -0.04 7.32 7.39 1w3uA1 LYS 358 H 0.01 0.58 -0.17 -0.55 8.42 8.30 1w3uA1 LYS 358 HA -0.95 -0.03 0.34 -0.75 4.32 2.92 1w3uA1 LYS 358 HB2 -0.72 0.00 0.13 -0.04 1.87 1.24 1w3uA1 LYS 358 HB3 -0.27 0.15 0.21 -0.04 1.79 1.84 1w3uA1 LYS 358 HG2 -0.45 -0.01 -0.29 -0.04 1.46 0.67 1w3uA1 LYS 358 HG3 -1.40 -0.07 0.01 -0.04 1.46 -0.04 1w3uA1 LYS 358 HD2 -0.43 -0.02 0.05 -0.04 1.69 1.25 1w3uA1 LYS 358 HD3 -0.23 0.03 0.03 -0.04 1.68 1.47 1w3uA1 LYS 358 HE2 -0.19 -0.04 -0.04 -0.04 2.99 2.68 1w3uA1 LYS 358 HE3 -0.09 0.06 -0.02 -0.04 2.99 2.90 1w3uA1 ARG 359 H -0.17 0.53 -0.27 -0.55 8.46 8.00 1w3uA1 ARG 359 HA -0.18 0.06 0.49 -0.75 4.34 3.96 1w3uA1 ARG 359 HB2 -0.07 0.08 0.08 -0.04 1.90 1.95 1w3uA1 ARG 359 HB3 -0.08 -0.06 0.10 -0.04 1.80 1.72 1w3uA1 ARG 359 HG2 -0.12 -0.06 -0.00 -0.04 1.67 1.45 1w3uA1 ARG 359 HG3 -0.06 0.37 0.09 -0.04 1.67 2.02 1w3uA1 ARG 359 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.12 1w3uA1 ARG 359 HD3 -0.04 -0.03 0.01 -0.04 3.22 3.12 1w3uA1 SER 360 H -0.22 0.45 -0.38 -0.55 8.46 7.77 1w3uA1 SER 360 HA -0.11 0.07 0.54 -0.75 4.49 4.23 1w3uA1 SER 360 HB2 -0.12 -0.10 0.15 -0.04 3.95 3.84 1w3uA1 SER 360 HB3 -0.10 0.00 0.10 -0.04 3.93 3.88 1w3uA1 ARG 361 H -0.25 0.22 -0.55 -0.55 8.46 7.33 1w3uA1 ARG 361 HA -0.13 0.06 0.68 -0.75 4.34 4.20 1w3uA1 ARG 361 HB2 -0.25 0.22 0.09 -0.04 1.90 1.91 1w3uA1 ARG 361 HB3 0.04 -0.07 0.02 -0.04 1.80 1.75 1w3uA1 ARG 361 HG2 -0.07 -0.09 -0.02 -0.04 1.67 1.45 1w3uA1 ARG 361 HG3 -0.12 -0.07 0.03 -0.04 1.67 1.47 1w3uA1 ARG 361 HD2 -0.59 0.00 -0.36 -0.04 3.22 2.23 1w3uA1 ARG 361 HD3 -2.04 0.00 -0.10 -0.04 3.22 1.04 1w3uA1 GLY 362 H -0.15 0.05 -0.38 -0.55 8.43 7.40 1w3uA1 GLY 362 HA2 -0.05 0.10 0.44 -0.51 4.01 3.99 1w3uA1 GLY 362 HA3 -0.10 0.05 0.23 -0.51 4.01 3.68