============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 5 1.000 -0.648 20.387 69.693 -99.200 -91.000 TRP 11 1.040 -0.776 9.251 64.176 -99.200 -91.000 TRP6 11 1.020 0.020 7.454 62.887 -99.200 -91.000 TYR 26 0.840 23.446 17.431 65.433 -99.200 -91.000 PHE 29 1.000 16.196 25.135 55.592 -99.200 -91.000 TYR 30 0.840 24.003 20.421 53.432 -99.200 -91.000 PHE 32 1.000 18.267 29.656 56.001 -99.200 -91.000 TRP 51 1.040 5.357 29.485 52.508 -99.200 -91.000 TRP6 51 1.020 7.659 29.984 52.692 -99.200 -91.000 HIS 67 0.900 2.211 31.922 58.313 -99.200 -91.000 PHE 74 1.000 -5.862 20.755 54.539 -99.200 -91.000 TYR 81 0.840 5.247 10.532 62.270 -99.200 -91.000 TRP 89 1.040 22.370 13.191 62.296 -99.200 -91.000 TRP6 89 1.020 20.357 14.375 62.584 -99.200 -91.000 TRP 95 1.040 8.334 15.557 63.135 -99.200 -91.000 TRP6 95 1.020 9.851 17.346 62.893 -99.200 -91.000 PHE 98 1.000 -1.779 20.060 56.358 -99.200 -91.000 HIS 101 0.900 -4.782 11.146 54.443 -99.200 -91.000 TYR 115 0.840 6.908 8.553 40.006 -99.200 -91.000 PHE 118 1.000 6.236 16.679 48.314 -99.200 -91.000 TYR 122 0.840 16.795 30.792 43.742 -99.200 -91.000 PHE 134 1.000 33.057 24.014 52.139 -99.200 -91.000 TYR 141 0.840 20.932 25.155 47.530 -99.200 -91.000 TYR 143 0.840 16.646 19.428 49.675 -99.200 -91.000 HIS 154 0.900 1.783 4.785 55.033 -99.200 -91.000 TYR 164 0.840 9.876 19.104 71.975 -99.200 -91.000 TRP 182 1.040 8.494 4.882 54.326 -99.200 -91.000 TRP6 182 1.020 6.531 6.187 54.292 -99.200 -91.000 TYR 184 0.840 18.527 6.269 54.961 -99.200 -91.000 PHE 186 1.000 18.130 11.295 50.978 -99.200 -91.000 TRP 206 1.040 20.846 15.714 49.937 -99.200 -91.000 TRP6 206 1.020 23.196 15.959 50.118 -99.200 -91.000 TYR 214 0.840 23.356 11.038 49.626 -99.200 -91.000 PHE 216 1.000 11.573 8.786 43.652 -99.200 -91.000 TYR 217 0.840 11.178 3.736 45.058 -99.200 -91.000 TYR 223 0.840 18.895 -6.169 57.602 -99.200 -91.000 HIS 226 0.900 26.792 7.307 52.122 -99.200 -91.000 TRP 229 1.040 27.270 6.913 56.583 -99.200 -91.000 TRP6 229 1.020 27.724 8.865 55.324 -99.200 -91.000 PHE 236 1.000 17.316 9.308 70.979 -99.200 -91.000 PHE 247 1.000 10.415 -0.591 54.768 -99.200 -91.000 TYR 250 0.840 7.571 5.017 61.933 -99.200 -91.000 TYR 258 0.840 8.300 1.341 49.845 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xdyA1 LYS 18 HA 0.04 -0.13 0.26 -0.75 4.32 3.74 1xdyA1 LYS 18 HB2 0.05 -0.04 0.06 -0.04 1.87 1.90 1xdyA1 LYS 18 HB3 0.06 -0.02 0.10 -0.04 1.79 1.89 1xdyA1 LYS 18 HG2 0.06 0.11 -0.11 -0.04 1.46 1.47 1xdyA1 LYS 18 HG3 0.05 -0.08 0.00 -0.04 1.46 1.39 1xdyA1 LYS 18 HD2 0.07 0.05 -0.13 -0.04 1.69 1.64 1xdyA1 LYS 18 HD3 0.07 -0.03 -0.03 -0.04 1.68 1.65 1xdyA1 LYS 18 HE2 0.10 -0.05 -0.01 -0.04 2.99 2.99 1xdyA1 LYS 18 HE3 0.10 -0.00 0.01 -0.04 2.99 3.05 1xdyA1 ALA 19 H 0.05 -0.01 0.12 -0.55 8.40 8.01 1xdyA1 ALA 19 HA 0.10 0.23 0.51 -0.75 4.34 4.43 1xdyA1 ALA 19 HB3 0.07 -0.03 0.11 -0.04 1.41 1.52 1xdyA1 LEU 20 H 0.20 0.43 0.30 -0.55 8.37 8.76 1xdyA1 LEU 20 HA 0.10 0.04 0.56 -0.75 4.35 4.30 1xdyA1 LEU 20 HB2 0.15 0.03 0.01 -0.04 1.64 1.79 1xdyA1 LEU 20 HB3 0.10 0.08 0.01 -0.04 1.64 1.79 1xdyA1 LEU 20 HG 0.10 0.06 -0.27 -0.04 1.64 1.50 1xdyA1 LEU 20 HD13 0.21 -0.01 -0.34 -0.04 0.93 0.74 1xdyA1 LEU 20 HD23 0.06 0.01 -0.21 -0.04 0.89 0.70 1xdyA1 GLU 21 H 0.10 0.15 0.15 -0.55 8.60 8.45 1xdyA1 GLU 21 HA -0.10 0.11 0.76 -0.75 4.29 4.31 1xdyA1 GLU 21 HB2 0.03 0.03 0.11 -0.04 2.09 2.23 1xdyA1 GLU 21 HB3 -0.03 -0.01 0.04 -0.04 1.99 1.95 1xdyA1 GLU 21 HG2 -0.01 0.01 -0.06 -0.04 2.34 2.24 1xdyA1 GLU 21 HG3 0.03 -0.01 0.05 -0.04 2.34 2.37 1xdyA1 PHE 22 H -0.50 0.26 0.23 -0.55 8.34 7.78 1xdyA1 PHE 22 HA 0.05 0.16 0.58 -0.75 4.62 4.65 1xdyA1 PHE 22 HB2 0.05 -0.01 -0.33 -0.04 3.15 2.83 1xdyA1 PHE 22 HB3 0.05 0.09 -0.36 -0.04 3.06 2.80 1xdyA1 PHE 22 HD2 0.04 0.13 -0.44 -0.04 7.28 6.97 1xdyA1 PHE 22 HE2 0.03 0.07 -0.00 -0.04 7.38 7.43 1xdyA1 PHE 22 HZ 0.03 -0.05 -0.00 -0.04 7.32 7.25 1xdyA1 SER 23 H 0.20 0.57 0.31 -0.55 8.46 8.99 1xdyA1 SER 23 HA 0.02 0.12 0.75 -0.75 4.49 4.63 1xdyA1 SER 23 HB2 0.08 -0.13 0.14 -0.04 3.95 4.01 1xdyA1 SER 23 HB3 0.07 0.01 0.09 -0.04 3.93 4.05 1xdyA1 LYS 24 H 0.09 0.09 0.06 -0.55 8.42 8.11 1xdyA1 LYS 24 HA 0.19 0.26 0.94 -0.75 4.32 4.95 1xdyA1 LYS 24 HB2 0.08 -0.06 0.14 -0.04 1.87 1.99 1xdyA1 LYS 24 HB3 0.11 0.03 0.08 -0.04 1.79 1.98 1xdyA1 LYS 24 HG2 0.28 0.11 -0.14 -0.04 1.46 1.67 1xdyA1 LYS 24 HG3 0.12 -0.02 -0.32 -0.04 1.46 1.20 1xdyA1 LYS 24 HD2 0.07 -0.05 -0.02 -0.04 1.69 1.66 1xdyA1 LYS 24 HD3 0.11 0.00 -0.03 -0.04 1.68 1.73 1xdyA1 LYS 24 HE2 0.34 0.03 -0.06 -0.04 2.99 3.25 1xdyA1 LYS 24 HE3 0.12 0.02 -0.05 -0.04 2.99 3.04 1xdyA1 PRO 25 HA 0.05 -0.04 0.45 -0.51 4.44 4.39 1xdyA1 PRO 25 HB2 0.34 0.02 0.09 -0.04 2.28 2.69 1xdyA1 PRO 25 HB3 0.08 0.00 0.10 -0.04 2.02 2.16 1xdyA1 PRO 25 HG2 0.32 0.12 0.02 -0.04 2.03 2.45 1xdyA1 PRO 25 HG3 0.17 0.01 0.05 -0.04 2.03 2.22 1xdyA1 PRO 25 HD2 0.27 0.33 0.10 -0.04 3.68 4.35 1xdyA1 PRO 25 HD3 0.19 0.02 -0.33 -0.04 3.65 3.49 1xdyA1 ALA 26 H -0.03 0.11 0.24 -0.55 8.40 8.17 1xdyA1 ALA 26 HA -0.01 0.14 0.46 -0.75 4.34 4.17 1xdyA1 ALA 26 HB3 -0.05 0.01 0.14 -0.04 1.41 1.47 1xdyA1 ALA 27 H -0.32 0.01 -0.26 -0.55 8.40 7.28 1xdyA1 ALA 27 HA -0.36 0.08 0.41 -0.75 4.34 3.71 1xdyA1 ALA 27 HB3 -1.10 -0.00 0.04 -0.04 1.41 0.31 1xdyA1 TRP 28 H -0.19 0.33 -0.39 -0.55 7.97 7.17 1xdyA1 TRP 28 HA 0.15 0.21 0.82 -0.75 4.62 5.05 1xdyA1 TRP 28 HB2 0.03 0.20 0.12 -0.04 3.23 3.54 1xdyA1 TRP 28 HB3 0.05 -0.11 0.15 -0.04 3.23 3.28 1xdyA1 TRP 28 HD1 0.05 0.05 -0.04 -0.04 7.22 7.25 1xdyA1 TRP 28 HE1 0.09 -0.01 -0.06 -0.04 10.20 10.18 1xdyA1 TRP 28 HE3 0.30 0.08 -0.10 -0.04 7.59 7.84 1xdyA1 TRP 28 HZ2 0.11 -0.01 -0.09 -0.04 7.44 7.41 1xdyA1 TRP 28 HZ3 0.20 -0.04 -0.07 -0.04 7.13 7.18 1xdyA1 TRP 28 HH2 0.13 -0.06 -0.12 -0.04 7.19 7.09 1xdyA1 GLN 29 H 0.06 0.34 -0.22 -0.55 8.47 8.11 1xdyA1 GLN 29 HA 0.11 0.06 0.78 -0.75 4.36 4.56 1xdyA1 GLN 29 HB2 0.07 0.11 -0.03 -0.04 2.15 2.26 1xdyA1 GLN 29 HB3 0.04 -0.02 0.06 -0.04 2.02 2.06 1xdyA1 GLN 29 HG2 0.05 -0.05 -0.02 -0.04 2.40 2.34 1xdyA1 GLN 29 HG3 0.05 -0.00 0.02 -0.04 2.39 2.42 1xdyA1 GLN 29 HE21 0.05 -0.02 -0.01 -0.04 6.97 6.96 1xdyA1 GLN 29 HE22 0.05 0.01 0.04 -0.04 7.69 7.74 1xdyA1 ASN 30 H 0.06 0.25 0.19 -0.55 8.53 8.49 1xdyA1 ASN 30 HA 0.04 0.11 0.48 -0.75 4.76 4.64 1xdyA1 ASN 30 HB2 0.05 -0.19 0.14 -0.04 2.88 2.83 1xdyA1 ASN 30 HB3 0.09 0.24 -0.17 -0.04 2.79 2.90 1xdyA1 ASN 30 HD21 0.19 0.30 -0.05 -0.04 7.03 7.44 1xdyA1 ASN 30 HD22 0.20 0.05 -0.29 -0.04 7.74 7.66 1xdyA1 ASN 31 H 0.02 0.16 0.08 -0.55 8.53 8.25 1xdyA1 ASN 31 HA 0.02 0.23 0.77 -0.75 4.76 5.01 1xdyA1 ASN 31 HB2 0.00 -0.01 0.08 -0.04 2.88 2.92 1xdyA1 ASN 31 HB3 0.00 0.01 0.17 -0.04 2.79 2.93 1xdyA1 ASN 31 HD21 0.01 0.00 -0.04 -0.04 7.03 6.96 1xdyA1 ASN 31 HD22 0.00 0.00 0.00 -0.04 7.74 7.71 1xdyA1 LEU 32 H 0.03 0.07 -0.35 -0.55 8.37 7.57 1xdyA1 LEU 32 HA -0.03 0.10 0.49 -0.75 4.35 4.16 1xdyA1 LEU 32 HB2 0.04 -0.02 -0.08 -0.04 1.64 1.55 1xdyA1 LEU 32 HB3 0.01 0.11 -0.12 -0.04 1.64 1.60 1xdyA1 LEU 32 HG 0.03 -0.12 -0.06 -0.04 1.64 1.45 1xdyA1 LEU 32 HD13 0.08 0.03 -0.11 -0.04 0.93 0.88 1xdyA1 LEU 32 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 1xdyA1 PRO 33 HA 0.03 -0.01 0.45 -0.51 4.44 4.39 1xdyA1 PRO 33 HB2 0.03 0.04 -0.00 -0.04 2.28 2.31 1xdyA1 PRO 33 HB3 -0.02 0.00 0.11 -0.04 2.02 2.06 1xdyA1 PRO 33 HG2 -0.33 0.02 0.07 -0.04 2.03 1.74 1xdyA1 PRO 33 HG3 -0.22 0.02 0.06 -0.04 2.03 1.85 1xdyA1 PRO 33 HD2 -0.13 0.03 0.19 -0.04 3.68 3.73 1xdyA1 PRO 33 HD3 -0.08 0.17 0.22 -0.04 3.65 3.92 1xdyA1 LEU 34 H 0.08 0.04 0.15 -0.55 8.37 8.09 1xdyA1 LEU 34 HA 0.12 0.13 0.52 -0.75 4.35 4.36 1xdyA1 LEU 34 HB2 0.11 -0.10 -0.01 -0.04 1.64 1.61 1xdyA1 LEU 34 HB3 0.07 0.11 -0.01 -0.04 1.64 1.77 1xdyA1 LEU 34 HG 0.03 0.04 0.04 -0.04 1.64 1.71 1xdyA1 LEU 34 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.87 1xdyA1 LEU 34 HD23 -0.06 0.01 -0.16 -0.04 0.89 0.64 1xdyA1 THR 35 H 0.08 0.58 0.34 -0.55 8.28 8.74 1xdyA1 THR 35 HA -0.02 0.16 0.69 -0.75 4.39 4.48 1xdyA1 THR 35 HB -0.01 0.10 0.27 -0.04 4.32 4.63 1xdyA1 THR 35 HG23 -0.09 0.05 -0.07 -0.04 1.22 1.07 1xdyA1 PRO 36 HA -0.02 0.04 0.41 -0.51 4.44 4.36 1xdyA1 PRO 36 HB2 -0.07 -0.11 0.01 -0.04 2.28 2.08 1xdyA1 PRO 36 HB3 -0.07 0.00 0.09 -0.04 2.02 2.01 1xdyA1 PRO 36 HG2 -0.05 0.00 -0.09 -0.04 2.03 1.86 1xdyA1 PRO 36 HG3 -0.01 0.06 0.03 -0.04 2.03 2.07 1xdyA1 PRO 36 HD2 -0.08 0.23 0.03 -0.04 3.68 3.82 1xdyA1 PRO 36 HD3 0.00 0.22 0.19 -0.04 3.65 4.02 1xdyA1 ALA 37 H -0.42 0.16 0.19 -0.55 8.40 7.79 1xdyA1 ALA 37 HA -0.20 0.15 0.41 -0.75 4.34 3.94 1xdyA1 ALA 37 HB3 -0.91 0.04 0.11 -0.04 1.41 0.60 1xdyA1 ASP 38 H -0.14 0.06 -0.24 -0.55 8.40 7.53 1xdyA1 ASP 38 HA -0.07 0.17 0.37 -0.75 4.63 4.34 1xdyA1 ASP 38 HB2 -0.06 0.05 -0.00 -0.04 2.71 2.66 1xdyA1 ASP 38 HB3 -0.08 0.03 0.03 -0.04 2.70 2.64 1xdyA1 LYS 39 H -0.07 0.31 -0.43 -0.55 8.42 7.67 1xdyA1 LYS 39 HA -0.05 0.11 0.69 -0.75 4.32 4.32 1xdyA1 LYS 39 HB2 -0.10 0.14 0.01 -0.04 1.87 1.88 1xdyA1 LYS 39 HB3 -0.16 0.03 -0.02 -0.04 1.79 1.60 1xdyA1 LYS 39 HG2 -0.11 -0.00 -0.10 -0.04 1.46 1.21 1xdyA1 LYS 39 HG3 -0.10 -0.14 -0.09 -0.04 1.46 1.10 1xdyA1 LYS 39 HD2 -0.16 0.32 0.00 -0.04 1.69 1.81 1xdyA1 LYS 39 HD3 -0.26 -0.01 -0.04 -0.04 1.68 1.33 1xdyA1 LYS 39 HE2 -0.13 -0.02 -0.03 -0.04 2.99 2.77 1xdyA1 LYS 39 HE3 -0.10 -0.18 0.04 -0.04 2.99 2.72 1xdyA1 VAL 40 H -0.02 0.37 -0.09 -0.55 8.24 7.95 1xdyA1 VAL 40 HA 0.04 0.07 0.39 -0.75 4.13 3.87 1xdyA1 VAL 40 HB 0.04 0.05 0.11 -0.04 2.12 2.28 1xdyA1 VAL 40 HG13 -0.07 -0.01 -0.13 -0.04 0.97 0.71 1xdyA1 VAL 40 HG23 0.02 0.03 -0.06 -0.04 0.95 0.89 1xdyA1 SER 41 H -0.00 0.29 -0.44 -0.55 8.46 7.76 1xdyA1 SER 41 HA 0.06 0.23 0.74 -0.75 4.49 4.76 1xdyA1 SER 41 HB2 -0.01 0.03 0.01 -0.04 3.95 3.94 1xdyA1 SER 41 HB3 0.02 -0.08 0.08 -0.04 3.93 3.91 1xdyA1 GLY 42 H 0.02 0.15 -0.53 -0.55 8.43 7.53 1xdyA1 GLY 42 HA2 0.00 0.12 0.87 -0.51 4.01 4.48 1xdyA1 GLY 42 HA3 0.00 0.09 0.32 -0.51 4.01 3.92 1xdyA1 TYR 43 H 0.08 0.34 -0.12 -0.55 8.29 8.04 1xdyA1 TYR 43 HA -0.14 0.07 0.72 -0.75 4.56 4.45 1xdyA1 TYR 43 HB2 -0.20 -0.09 -0.01 -0.04 3.06 2.72 1xdyA1 TYR 43 HB3 -0.27 0.13 0.21 -0.04 2.98 3.01 1xdyA1 TYR 43 HD2 -0.69 0.02 -0.06 -0.04 7.15 6.37 1xdyA1 TYR 43 HE2 -1.30 -0.04 -0.05 -0.04 6.85 5.41 1xdyA1 ASN 44 H -0.14 0.55 0.16 -0.55 8.53 8.55 1xdyA1 ASN 44 HA 0.11 0.21 0.96 -0.75 4.76 5.29 1xdyA1 ASN 44 HB2 0.09 -0.06 -0.21 -0.04 2.88 2.67 1xdyA1 ASN 44 HB3 0.15 0.12 -0.14 -0.04 2.79 2.87 1xdyA1 ASN 44 HD21 0.11 0.21 -0.09 -0.04 7.03 7.21 1xdyA1 ASN 44 HD22 0.15 -0.01 -0.13 -0.04 7.74 7.71 1xdyA1 ASN 45 H 0.20 0.32 0.07 -0.55 8.53 8.57 1xdyA1 ASN 45 HA 0.29 0.19 0.75 -0.75 4.76 5.25 1xdyA1 ASN 45 HB2 0.23 0.00 0.10 -0.04 2.88 3.17 1xdyA1 ASN 45 HB3 0.24 -0.05 -0.01 -0.04 2.79 2.92 1xdyA1 ASN 45 HD21 0.32 -0.02 -0.06 -0.04 7.03 7.23 1xdyA1 ASN 45 HD22 0.16 -0.05 -0.04 -0.04 7.74 7.77 1xdyA1 PHE 46 H 0.46 0.34 -0.30 -0.55 8.34 8.28 1xdyA1 PHE 46 HA 0.16 0.07 0.44 -0.75 4.62 4.54 1xdyA1 PHE 46 HB2 0.16 0.20 -0.25 -0.04 3.15 3.21 1xdyA1 PHE 46 HB3 0.28 -0.06 0.07 -0.04 3.06 3.30 1xdyA1 PHE 46 HD2 0.12 -0.03 -0.01 -0.04 7.28 7.32 1xdyA1 PHE 46 HE2 0.10 0.08 -0.02 -0.04 7.38 7.50 1xdyA1 PHE 46 HZ 0.17 0.07 -0.12 -0.04 7.32 7.40 1xdyA1 TYR 47 H 0.63 0.19 -0.04 -0.55 8.29 8.52 1xdyA1 TYR 47 HA 0.15 0.19 0.14 -0.75 4.56 4.28 1xdyA1 TYR 47 HB2 0.32 -0.02 0.00 -0.04 3.06 3.32 1xdyA1 TYR 47 HB3 0.25 0.19 -0.11 -0.04 2.98 3.27 1xdyA1 TYR 47 HD2 0.17 -0.04 -0.14 -0.04 7.15 7.10 1xdyA1 TYR 47 HE2 0.28 0.04 -0.01 -0.04 6.85 7.12 1xdyA1 GLU 48 H 0.24 0.12 -0.38 -0.55 8.60 8.04 1xdyA1 GLU 48 HA -0.46 0.01 0.27 -0.75 4.29 3.36 1xdyA1 GLU 48 HB2 -0.61 0.08 -0.06 -0.04 2.09 1.45 1xdyA1 GLU 48 HB3 -0.72 0.01 -0.01 -0.04 1.99 1.22 1xdyA1 GLU 48 HG2 -0.08 0.10 -0.02 -0.04 2.34 2.30 1xdyA1 GLU 48 HG3 -0.44 -0.02 -0.07 -0.04 2.34 1.77 1xdyA1 PHE 49 H -0.02 0.56 -0.49 -0.55 8.34 7.83 1xdyA1 PHE 49 HA -0.14 0.10 0.85 -0.75 4.62 4.68 1xdyA1 PHE 49 HB2 -0.14 0.13 -0.06 -0.04 3.15 3.04 1xdyA1 PHE 49 HB3 -0.11 -0.04 -0.01 -0.04 3.06 2.85 1xdyA1 PHE 49 HD2 -0.61 0.02 -0.12 -0.04 7.28 6.53 1xdyA1 PHE 49 HE2 -0.64 0.15 -0.07 -0.04 7.38 6.78 1xdyA1 PHE 49 HZ -0.17 0.01 -0.10 -0.04 7.32 7.02 1xdyA1 GLY 50 H -0.02 0.45 -0.25 -0.55 8.43 8.07 1xdyA1 GLY 50 HA2 -0.09 0.19 0.42 -0.51 4.01 4.02 1xdyA1 GLY 50 HA3 -0.02 0.10 0.86 -0.51 4.01 4.43 1xdyA1 LEU 51 H -0.25 0.22 0.26 -0.55 8.37 8.05 1xdyA1 LEU 51 HA -0.73 0.04 0.39 -0.75 4.35 3.29 1xdyA1 LEU 51 HB2 -0.28 -0.07 0.08 -0.04 1.64 1.33 1xdyA1 LEU 51 HB3 -0.35 -0.02 0.04 -0.04 1.64 1.27 1xdyA1 LEU 51 HG -0.49 0.15 0.16 -0.04 1.64 1.42 1xdyA1 LEU 51 HD13 -0.65 0.00 0.07 -0.04 0.93 0.31 1xdyA1 LEU 51 HD23 -0.89 -0.04 -0.10 -0.04 0.89 -0.17 1xdyA1 ASP 52 H -0.09 0.02 -0.11 -0.55 8.40 7.67 1xdyA1 ASP 52 HA -0.07 0.13 0.57 -0.75 4.63 4.50 1xdyA1 ASP 52 HB2 -0.03 0.00 0.11 -0.04 2.71 2.75 1xdyA1 ASP 52 HB3 -0.04 -0.09 0.09 -0.04 2.70 2.62 1xdyA1 LYS 53 H -0.14 0.12 0.20 -0.55 8.42 8.05 1xdyA1 LYS 53 HA -0.20 0.42 0.49 -0.75 4.32 4.27 1xdyA1 LYS 53 HB2 -0.29 -0.05 0.12 -0.04 1.87 1.60 1xdyA1 LYS 53 HB3 -0.75 -0.01 0.12 -0.04 1.79 1.11 1xdyA1 LYS 53 HG2 -0.34 -0.04 0.11 -0.04 1.46 1.15 1xdyA1 LYS 53 HG3 -0.85 0.00 0.03 -0.04 1.46 0.60 1xdyA1 LYS 53 HD2 -1.81 -0.02 -0.14 -0.04 1.69 -0.31 1xdyA1 LYS 53 HD3 -0.43 0.20 -0.09 -0.04 1.68 1.33 1xdyA1 LYS 53 HE2 -0.54 -0.00 -0.05 -0.04 2.99 2.36 1xdyA1 LYS 53 HE3 -0.29 -0.03 -0.12 -0.04 2.99 2.51 1xdyA1 ALA 54 H -0.07 -0.06 -0.28 -0.55 8.40 7.45 1xdyA1 ALA 54 HA -0.03 0.36 0.79 -0.75 4.34 4.70 1xdyA1 ALA 54 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.38 1xdyA1 ASP 55 H -0.02 0.14 -0.31 -0.55 8.40 7.66 1xdyA1 ASP 55 HA -0.01 -0.03 0.34 -0.75 4.63 4.18 1xdyA1 ASP 55 HB2 0.01 0.29 -0.06 -0.04 2.71 2.91 1xdyA1 ASP 55 HB3 0.03 0.35 0.09 -0.04 2.70 3.13 1xdyA1 PRO 56 HA -0.06 0.03 0.37 -0.51 4.44 4.26 1xdyA1 PRO 56 HB2 0.09 0.04 -0.14 -0.04 2.28 2.23 1xdyA1 PRO 56 HB3 0.19 0.04 -0.02 -0.04 2.02 2.18 1xdyA1 PRO 56 HG2 0.21 -0.02 -0.37 -0.04 2.03 1.81 1xdyA1 PRO 56 HG3 0.25 0.13 -0.13 -0.04 2.03 2.23 1xdyA1 PRO 56 HD2 0.03 0.19 -0.35 -0.04 3.68 3.50 1xdyA1 PRO 56 HD3 0.05 0.30 -0.09 -0.04 3.65 3.87 1xdyA1 ALA 57 H -0.02 0.28 -0.28 -0.55 8.40 7.84 1xdyA1 ALA 57 HA -0.05 0.00 0.44 -0.75 4.34 3.97 1xdyA1 ALA 57 HB3 -0.02 0.04 0.12 -0.04 1.41 1.51 1xdyA1 ALA 58 H -0.04 0.36 -0.30 -0.55 8.40 7.88 1xdyA1 ALA 58 HA -0.04 0.10 0.63 -0.75 4.34 4.28 1xdyA1 ALA 58 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.41 1xdyA1 ASN 59 H -0.10 0.43 -0.01 -0.55 8.53 8.31 1xdyA1 ASN 59 HA -0.05 0.21 1.11 -0.75 4.76 5.27 1xdyA1 ASN 59 HB2 0.08 0.07 0.04 -0.04 2.88 3.04 1xdyA1 ASN 59 HB3 0.09 -0.05 0.14 -0.04 2.79 2.93 1xdyA1 ASN 59 HD21 0.02 -0.16 0.02 -0.04 7.03 6.87 1xdyA1 ASN 59 HD22 0.07 0.34 0.07 -0.04 7.74 8.18 1xdyA1 ALA 60 H -0.37 0.60 0.05 -0.55 8.40 8.14 1xdyA1 ALA 60 HA -1.65 0.09 0.38 -0.75 4.34 2.40 1xdyA1 ALA 60 HB3 -0.66 -0.01 -0.07 -0.04 1.41 0.64 1xdyA1 GLY 61 H -0.17 0.14 -0.51 -0.55 8.43 7.35 1xdyA1 GLY 61 HA2 -0.07 0.07 0.41 -0.51 4.01 3.90 1xdyA1 GLY 61 HA3 -0.06 0.02 0.25 -0.51 4.01 3.70 1xdyA1 SER 62 H -0.05 0.35 -0.35 -0.55 8.46 7.87 1xdyA1 SER 62 HA 0.01 0.04 0.44 -0.75 4.49 4.23 1xdyA1 SER 62 HB2 0.03 -0.07 0.19 -0.04 3.95 4.06 1xdyA1 SER 62 HB3 0.02 -0.07 0.11 -0.04 3.93 3.94 1xdyA1 LEU 63 H 0.02 0.39 -0.54 -0.55 8.37 7.68 1xdyA1 LEU 63 HA 0.13 0.02 0.71 -0.75 4.35 4.46 1xdyA1 LEU 63 HB2 0.35 -0.01 -0.02 -0.04 1.64 1.92 1xdyA1 LEU 63 HB3 0.12 0.09 0.07 -0.04 1.64 1.87 1xdyA1 LEU 63 HG 0.37 -0.03 -0.09 -0.04 1.64 1.85 1xdyA1 LEU 63 HD13 0.32 0.01 -0.40 -0.04 0.93 0.82 1xdyA1 LEU 63 HD23 0.20 -0.04 -0.07 -0.04 0.89 0.95 1xdyA1 LYS 64 H 0.13 0.12 0.10 -0.55 8.42 8.21 1xdyA1 LYS 64 HA 0.09 0.10 0.67 -0.75 4.32 4.43 1xdyA1 LYS 64 HB2 0.10 -0.03 0.16 -0.04 1.87 2.05 1xdyA1 LYS 64 HB3 0.10 0.04 -0.04 -0.04 1.79 1.84 1xdyA1 LYS 64 HG2 0.05 0.03 -0.01 -0.04 1.46 1.48 1xdyA1 LYS 64 HG3 0.05 0.04 -0.03 -0.04 1.46 1.48 1xdyA1 LYS 64 HD2 0.03 -0.04 0.01 -0.04 1.69 1.66 1xdyA1 LYS 64 HD3 0.04 0.03 0.01 -0.04 1.68 1.71 1xdyA1 LYS 64 HE2 0.01 -0.05 0.01 -0.04 2.99 2.92 1xdyA1 LYS 64 HE3 0.02 0.00 0.00 -0.04 2.99 2.98 1xdyA1 THR 65 H 0.11 0.19 0.14 -0.55 8.28 8.17 1xdyA1 THR 65 HA 0.44 0.21 0.63 -0.75 4.39 4.91 1xdyA1 THR 65 HB -0.08 -0.04 -0.06 -0.04 4.32 4.11 1xdyA1 THR 65 HG23 0.03 0.06 -0.20 -0.04 1.22 1.07 1xdyA1 ASP 66 H 0.11 0.18 -0.16 -0.55 8.40 7.98 1xdyA1 ASP 66 HA 0.05 -0.02 0.60 -0.75 4.63 4.51 1xdyA1 ASP 66 HB2 -0.53 0.08 -0.21 -0.04 2.71 2.01 1xdyA1 ASP 66 HB3 -0.14 -0.01 0.07 -0.04 2.70 2.58 1xdyA1 PRO 67 HA 0.12 -0.06 0.39 -0.51 4.44 4.38 1xdyA1 PRO 67 HB2 0.06 0.02 -0.02 -0.04 2.28 2.31 1xdyA1 PRO 67 HB3 0.05 -0.00 0.12 -0.04 2.02 2.14 1xdyA1 PRO 67 HG2 0.04 0.06 -0.05 -0.04 2.03 2.04 1xdyA1 PRO 67 HG3 0.02 0.01 0.06 -0.04 2.03 2.08 1xdyA1 PRO 67 HD2 0.05 0.14 -0.08 -0.04 3.68 3.75 1xdyA1 PRO 67 HD3 0.02 0.07 0.43 -0.04 3.65 4.13 1xdyA1 TRP 68 H 0.30 -0.01 0.25 -0.55 7.97 7.96 1xdyA1 TRP 68 HA 0.08 0.20 0.74 -0.75 4.62 4.89 1xdyA1 TRP 68 HB2 0.20 0.32 -0.15 -0.04 3.23 3.55 1xdyA1 TRP 68 HB3 0.16 -0.14 -0.01 -0.04 3.23 3.20 1xdyA1 TRP 68 HD1 0.09 -0.11 -0.37 -0.04 7.22 6.79 1xdyA1 TRP 68 HE1 0.08 0.54 0.01 -0.04 10.20 10.80 1xdyA1 TRP 68 HE3 0.10 0.08 -0.00 -0.04 7.59 7.72 1xdyA1 TRP 68 HZ2 0.10 0.11 -0.35 -0.04 7.44 7.25 1xdyA1 TRP 68 HZ3 0.09 0.06 -0.04 -0.04 7.13 7.20 1xdyA1 TRP 68 HH2 0.11 -0.06 0.01 -0.04 7.19 7.21 1xdyA1 THR 69 H -0.73 0.27 0.14 -0.55 8.28 7.41 1xdyA1 THR 69 HA 0.05 0.27 1.07 -0.75 4.39 5.03 1xdyA1 THR 69 HB -0.20 -0.00 0.14 -0.04 4.32 4.22 1xdyA1 THR 69 HG23 -0.02 -0.00 -0.17 -0.04 1.22 0.98 1xdyA1 LEU 70 H 0.15 0.58 0.27 -0.55 8.37 8.83 1xdyA1 LEU 70 HA 0.18 0.35 0.91 -0.75 4.35 5.03 1xdyA1 LEU 70 HB2 0.37 0.02 -0.07 -0.04 1.64 1.92 1xdyA1 LEU 70 HB3 0.21 -0.16 0.11 -0.04 1.64 1.76 1xdyA1 LEU 70 HG 0.31 0.21 -0.22 -0.04 1.64 1.90 1xdyA1 LEU 70 HD13 0.21 -0.02 -0.17 -0.04 0.93 0.90 1xdyA1 LEU 70 HD23 0.17 0.00 -0.47 -0.04 0.89 0.56 1xdyA1 LYS 71 H 0.08 0.73 0.30 -0.55 8.42 8.98 1xdyA1 LYS 71 HA 0.06 0.19 1.23 -0.75 4.32 5.05 1xdyA1 LYS 71 HB2 0.02 0.00 0.01 -0.04 1.87 1.86 1xdyA1 LYS 71 HB3 0.03 -0.06 0.13 -0.04 1.79 1.84 1xdyA1 LYS 71 HG2 0.02 0.04 -0.20 -0.04 1.46 1.29 1xdyA1 LYS 71 HG3 0.03 0.01 -0.05 -0.04 1.46 1.41 1xdyA1 LYS 71 HD2 0.01 -0.03 -0.07 -0.04 1.69 1.55 1xdyA1 LYS 71 HD3 0.01 -0.01 -0.09 -0.04 1.68 1.54 1xdyA1 LYS 71 HE2 0.00 -0.02 -0.09 -0.04 2.99 2.84 1xdyA1 LYS 71 HE3 -0.00 0.04 -0.08 -0.04 2.99 2.91 1xdyA1 ILE 72 H 0.06 0.61 0.38 -0.55 8.25 8.75 1xdyA1 ILE 72 HA 0.03 0.26 0.88 -0.75 4.18 4.60 1xdyA1 ILE 72 HB 0.05 -0.14 0.21 -0.04 1.89 1.97 1xdyA1 ILE 72 HG12 0.09 0.03 -0.04 -0.04 1.49 1.53 1xdyA1 ILE 72 HG13 0.10 -0.00 -0.08 -0.04 1.21 1.19 1xdyA1 ILE 72 HG23 0.03 -0.00 -0.10 -0.04 0.93 0.82 1xdyA1 ILE 72 HD13 0.09 -0.00 -0.20 -0.04 0.88 0.73 1xdyA1 SER 73 H -0.00 0.58 0.44 -0.55 8.46 8.93 1xdyA1 SER 73 HA 0.01 0.14 0.71 -0.75 4.49 4.60 1xdyA1 SER 73 HB2 0.01 -0.16 0.18 -0.04 3.95 3.93 1xdyA1 SER 73 HB3 0.01 0.11 -0.30 -0.04 3.93 3.71 1xdyA1 GLY 74 H 0.00 0.15 0.20 -0.55 8.43 8.24 1xdyA1 GLY 74 HA2 0.00 0.00 0.39 -0.51 4.01 3.89 1xdyA1 GLY 74 HA3 -0.00 0.19 0.80 -0.51 4.01 4.49 1xdyA1 GLU 75 H 0.01 0.63 0.26 -0.55 8.60 8.95 1xdyA1 GLU 75 HA 0.01 0.08 0.43 -0.75 4.29 4.05 1xdyA1 GLU 75 HB2 0.01 0.04 0.02 -0.04 2.09 2.12 1xdyA1 GLU 75 HB3 0.01 -0.03 0.11 -0.04 1.99 2.04 1xdyA1 GLU 75 HG2 0.02 -0.02 -0.22 -0.04 2.34 2.07 1xdyA1 GLU 75 HG3 0.01 -0.09 -0.04 -0.04 2.34 2.17 1xdyA1 VAL 76 H 0.01 0.90 0.41 -0.55 8.24 9.00 1xdyA1 VAL 76 HA 0.01 0.08 0.76 -0.75 4.13 4.23 1xdyA1 VAL 76 HB 0.01 -0.04 -0.31 -0.04 2.12 1.74 1xdyA1 VAL 76 HG13 0.02 0.18 -0.27 -0.04 0.97 0.87 1xdyA1 VAL 76 HG23 0.01 -0.01 -0.36 -0.04 0.95 0.54 1xdyA1 ALA 77 H 0.02 0.74 0.30 -0.55 8.40 8.91 1xdyA1 ALA 77 HA 0.01 0.06 0.83 -0.75 4.34 4.48 1xdyA1 ALA 77 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 1xdyA1 LYS 78 H 0.02 0.42 0.02 -0.55 8.42 8.32 1xdyA1 LYS 78 HA 0.02 0.15 0.81 -0.75 4.32 4.55 1xdyA1 LYS 78 HB2 0.03 0.15 0.15 -0.04 1.87 2.16 1xdyA1 LYS 78 HB3 0.03 -0.05 0.13 -0.04 1.79 1.85 1xdyA1 LYS 78 HG2 0.02 0.01 -0.01 -0.04 1.46 1.44 1xdyA1 LYS 78 HG3 0.02 -0.07 -0.36 -0.04 1.46 1.01 1xdyA1 LYS 78 HD2 0.03 0.15 0.00 -0.04 1.69 1.83 1xdyA1 LYS 78 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 1xdyA1 LYS 78 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1xdyA1 LYS 78 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.90 1xdyA1 PRO 79 HA 0.03 0.02 0.42 -0.51 4.44 4.40 1xdyA1 PRO 79 HB2 0.02 0.03 0.09 -0.04 2.28 2.38 1xdyA1 PRO 79 HB3 0.02 -0.09 0.19 -0.04 2.02 2.09 1xdyA1 PRO 79 HG2 0.01 -0.00 0.08 -0.04 2.03 2.08 1xdyA1 PRO 79 HG3 0.01 -0.02 0.06 -0.04 2.03 2.05 1xdyA1 PRO 79 HD2 0.02 0.17 -0.10 -0.04 3.68 3.72 1xdyA1 PRO 79 HD3 0.02 0.17 -0.21 -0.04 3.65 3.58 1xdyA1 LEU 80 H 0.04 0.18 0.34 -0.55 8.37 8.38 1xdyA1 LEU 80 HA 0.03 0.16 0.91 -0.75 4.35 4.70 1xdyA1 LEU 80 HB2 0.04 -0.08 0.14 -0.04 1.64 1.70 1xdyA1 LEU 80 HB3 0.04 0.17 -0.09 -0.04 1.64 1.71 1xdyA1 LEU 80 HG 0.08 -0.07 -0.27 -0.04 1.64 1.34 1xdyA1 LEU 80 HD13 0.08 0.00 -0.08 -0.04 0.93 0.89 1xdyA1 LEU 80 HD23 0.07 0.03 0.00 -0.04 0.89 0.94 1xdyA1 THR 81 H 0.04 0.26 0.23 -0.55 8.28 8.26 1xdyA1 THR 81 HA 0.07 0.29 1.04 -0.75 4.39 5.03 1xdyA1 THR 81 HB 0.03 0.03 -0.11 -0.04 4.32 4.23 1xdyA1 THR 81 HG23 0.03 -0.02 0.01 -0.04 1.22 1.19 1xdyA1 LEU 82 H 0.11 0.66 0.37 -0.55 8.37 8.96 1xdyA1 LEU 82 HA 0.07 0.13 1.07 -0.75 4.35 4.86 1xdyA1 LEU 82 HB2 0.16 0.03 0.10 -0.04 1.64 1.90 1xdyA1 LEU 82 HB3 0.11 -0.01 0.04 -0.04 1.64 1.75 1xdyA1 LEU 82 HG 0.06 -0.00 -0.05 -0.04 1.64 1.61 1xdyA1 LEU 82 HD13 0.12 -0.02 -0.33 -0.04 0.93 0.66 1xdyA1 LEU 82 HD23 0.25 0.01 -0.13 -0.04 0.89 0.97 1xdyA1 ASP 83 H 0.08 0.05 0.23 -0.55 8.40 8.21 1xdyA1 ASP 83 HA 0.15 0.54 0.97 -0.75 4.63 5.54 1xdyA1 ASP 83 HB2 0.12 -0.08 0.26 -0.04 2.71 2.97 1xdyA1 ASP 83 HB3 0.08 0.09 0.12 -0.04 2.70 2.94 1xdyA1 HIS 84 H 0.28 0.10 0.30 -0.55 8.41 8.55 1xdyA1 HIS 84 HA 0.17 0.17 0.37 -0.75 4.63 4.60 1xdyA1 HIS 84 HB2 0.22 -0.01 0.24 -0.04 3.26 3.67 1xdyA1 HIS 84 HB3 0.12 -0.09 0.19 -0.04 3.20 3.37 1xdyA1 HIS 84 HD2 0.06 -0.06 -0.29 -0.04 6.97 6.64 1xdyA1 HIS 84 HE1 -0.00 0.05 -0.06 -0.04 7.75 7.69 1xdyA1 ASP 85 H 0.17 0.04 -0.12 -0.55 8.40 7.93 1xdyA1 ASP 85 HA 0.10 0.17 0.47 -0.75 4.63 4.61 1xdyA1 ASP 85 HB2 0.07 -0.06 0.06 -0.04 2.71 2.74 1xdyA1 ASP 85 HB3 0.05 0.05 -0.01 -0.04 2.70 2.75 1xdyA1 ASP 86 H 0.05 0.09 -0.27 -0.55 8.40 7.73 1xdyA1 ASP 86 HA -0.05 -0.01 0.43 -0.75 4.63 4.24 1xdyA1 ASP 86 HB2 0.06 0.26 0.21 -0.04 2.71 3.20 1xdyA1 ASP 86 HB3 -0.01 0.06 0.03 -0.04 2.70 2.74 1xdyA1 LEU 87 H 0.03 0.32 -0.25 -0.55 8.37 7.91 1xdyA1 LEU 87 HA 0.18 -0.01 0.24 -0.75 4.35 4.01 1xdyA1 LEU 87 HB2 -0.14 0.15 0.04 -0.04 1.64 1.66 1xdyA1 LEU 87 HB3 0.02 0.06 -0.00 -0.04 1.64 1.67 1xdyA1 LEU 87 HG 0.07 0.04 -0.04 -0.04 1.64 1.67 1xdyA1 LEU 87 HD13 -0.12 0.01 -0.13 -0.04 0.93 0.65 1xdyA1 LEU 87 HD23 0.18 -0.02 -0.12 -0.04 0.89 0.89 1xdyA1 THR 88 H -0.02 0.23 -0.45 -0.55 8.28 7.49 1xdyA1 THR 88 HA 0.08 0.27 1.06 -0.75 4.39 5.05 1xdyA1 THR 88 HB 0.05 -0.05 0.12 -0.04 4.32 4.40 1xdyA1 THR 88 HG23 0.01 0.00 -0.09 -0.04 1.22 1.10 1xdyA1 ARG 89 H -0.04 0.21 0.06 -0.55 8.46 8.13 1xdyA1 ARG 89 HA -0.02 0.26 1.06 -0.75 4.34 4.88 1xdyA1 ARG 89 HB2 -0.04 -0.01 0.02 -0.04 1.90 1.82 1xdyA1 ARG 89 HB3 -0.04 -0.05 -0.03 -0.04 1.80 1.63 1xdyA1 ARG 89 HG2 0.01 0.03 -0.06 -0.04 1.67 1.61 1xdyA1 ARG 89 HG3 0.01 0.02 -0.21 -0.04 1.67 1.45 1xdyA1 ARG 89 HD2 0.01 -0.06 -0.06 -0.04 3.22 3.07 1xdyA1 ARG 89 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.11 1xdyA1 ARG 90 H -0.19 0.39 0.24 -0.55 8.46 8.35 1xdyA1 ARG 90 HA -0.35 -0.02 0.40 -0.75 4.34 3.62 1xdyA1 ARG 90 HB2 -0.45 0.23 0.15 -0.04 1.90 1.79 1xdyA1 ARG 90 HB3 -1.54 0.02 -0.10 -0.04 1.80 0.13 1xdyA1 ARG 90 HG2 -0.22 -0.09 0.09 -0.04 1.67 1.41 1xdyA1 ARG 90 HG3 -0.25 -0.04 0.03 -0.04 1.67 1.36 1xdyA1 ARG 90 HD2 -0.62 0.05 0.02 -0.04 3.22 2.63 1xdyA1 ARG 90 HD3 -0.27 -0.01 0.06 -0.04 3.22 2.95 1xdyA1 PHE 91 H -0.30 0.19 -0.31 -0.55 8.34 7.37 1xdyA1 PHE 91 HA -0.13 0.19 0.88 -0.75 4.62 4.80 1xdyA1 PHE 91 HB2 -0.74 0.03 -0.16 -0.04 3.15 2.23 1xdyA1 PHE 91 HB3 -0.22 0.02 -0.02 -0.04 3.06 2.81 1xdyA1 PHE 91 HD2 -0.85 0.06 -0.12 -0.04 7.28 6.33 1xdyA1 PHE 91 HE2 -0.17 0.02 -0.14 -0.04 7.38 7.05 1xdyA1 PHE 91 HZ -0.06 -0.01 -0.09 -0.04 7.32 7.12 1xdyA1 PRO 92 HA 0.08 0.06 0.50 -0.51 4.44 4.57 1xdyA1 PRO 92 HB2 0.10 0.02 0.01 -0.04 2.28 2.37 1xdyA1 PRO 92 HB3 0.07 -0.01 0.09 -0.04 2.02 2.13 1xdyA1 PRO 92 HG2 0.13 0.02 0.13 -0.04 2.03 2.26 1xdyA1 PRO 92 HG3 0.09 -0.01 0.08 -0.04 2.03 2.15 1xdyA1 PRO 92 HD2 0.18 0.06 0.21 -0.04 3.68 4.08 1xdyA1 PRO 92 HD3 0.07 0.14 0.14 -0.04 3.65 3.96 1xdyA1 LEU 93 H 0.13 0.13 0.24 -0.55 8.37 8.32 1xdyA1 LEU 93 HA 0.19 0.31 0.64 -0.75 4.35 4.74 1xdyA1 LEU 93 HB2 0.19 0.16 0.28 -0.04 1.64 2.24 1xdyA1 LEU 93 HB3 0.19 -0.08 -0.02 -0.04 1.64 1.69 1xdyA1 LEU 93 HG 0.15 -0.09 -0.06 -0.04 1.64 1.60 1xdyA1 LEU 93 HD13 0.20 0.04 -0.14 -0.04 0.93 0.99 1xdyA1 LEU 93 HD23 0.13 0.00 0.01 -0.04 0.89 0.99 1xdyA1 GLU 94 H 0.10 0.56 0.45 -0.55 8.60 9.15 1xdyA1 GLU 94 HA 0.21 0.06 0.91 -0.75 4.29 4.72 1xdyA1 GLU 94 HB2 0.05 -0.01 -0.10 -0.04 2.09 2.00 1xdyA1 GLU 94 HB3 0.19 -0.03 0.01 -0.04 1.99 2.12 1xdyA1 GLU 94 HG2 0.16 -0.04 -0.22 -0.04 2.34 2.19 1xdyA1 GLU 94 HG3 0.13 0.18 -0.16 -0.04 2.34 2.45 1xdyA1 GLU 95 H 0.20 0.46 0.28 -0.55 8.60 8.99 1xdyA1 GLU 95 HA -0.15 0.32 0.91 -0.75 4.29 4.62 1xdyA1 GLU 95 HB2 -0.06 -0.03 0.02 -0.04 2.09 1.99 1xdyA1 GLU 95 HB3 0.16 -0.06 0.14 -0.04 1.99 2.19 1xdyA1 GLU 95 HG2 -0.05 -0.02 -0.28 -0.04 2.34 1.95 1xdyA1 GLU 95 HG3 -0.20 0.12 -0.08 -0.04 2.34 2.13 1xdyA1 ARG 96 H -0.15 0.60 0.11 -0.55 8.46 8.46 1xdyA1 ARG 96 HA 0.07 0.18 0.78 -0.75 4.34 4.61 1xdyA1 ARG 96 HB2 -0.82 -0.05 -0.02 -0.04 1.90 0.97 1xdyA1 ARG 96 HB3 -0.83 0.02 -0.07 -0.04 1.80 0.87 1xdyA1 ARG 96 HG2 -0.21 0.07 -0.28 -0.04 1.67 1.21 1xdyA1 ARG 96 HG3 -0.30 -0.01 -0.55 -0.04 1.67 0.77 1xdyA1 ARG 96 HD2 -0.68 0.01 -0.18 -0.04 3.22 2.33 1xdyA1 ARG 96 HD3 -1.42 -0.01 -0.11 -0.04 3.22 1.64 1xdyA1 ILE 97 H 0.11 0.73 0.22 -0.55 8.25 8.75 1xdyA1 ILE 97 HA -0.08 0.19 0.87 -0.75 4.18 4.40 1xdyA1 ILE 97 HB 0.11 0.04 0.19 -0.04 1.89 2.19 1xdyA1 ILE 97 HG12 -0.10 -0.04 -0.06 -0.04 1.49 1.25 1xdyA1 ILE 97 HG13 0.00 0.01 -0.05 -0.04 1.21 1.12 1xdyA1 ILE 97 HG23 0.03 -0.02 -0.21 -0.04 0.93 0.69 1xdyA1 ILE 97 HD13 0.01 -0.04 0.04 -0.04 0.88 0.85 1xdyA1 TYR 98 H 0.12 0.47 0.31 -0.55 8.29 8.63 1xdyA1 TYR 98 HA 0.28 0.16 0.87 -0.75 4.56 5.12 1xdyA1 TYR 98 HB2 0.35 -0.02 0.02 -0.04 3.06 3.38 1xdyA1 TYR 98 HB3 0.21 0.13 0.07 -0.04 2.98 3.35 1xdyA1 TYR 98 HD2 0.13 0.05 -0.20 -0.04 7.15 7.08 1xdyA1 TYR 98 HE2 -0.30 0.02 -0.06 -0.04 6.85 6.47 1xdyA1 ARG 99 H 0.43 0.17 0.22 -0.55 8.46 8.73 1xdyA1 ARG 99 HA 0.20 0.27 1.11 -0.75 4.34 5.17 1xdyA1 ARG 99 HB2 0.16 -0.00 0.09 -0.04 1.90 2.10 1xdyA1 ARG 99 HB3 0.14 -0.04 0.06 -0.04 1.80 1.93 1xdyA1 ARG 99 HG2 0.28 -0.09 0.18 -0.04 1.67 1.99 1xdyA1 ARG 99 HG3 0.19 0.02 0.02 -0.04 1.67 1.86 1xdyA1 ARG 99 HD2 -0.09 0.54 0.10 -0.04 3.22 3.73 1xdyA1 ARG 99 HD3 0.03 -0.09 -0.04 -0.04 3.22 3.08 1xdyA1 MET 100 H 0.17 0.64 0.30 -0.55 8.47 9.03 1xdyA1 MET 100 HA 0.11 0.18 0.83 -0.75 4.52 4.89 1xdyA1 MET 100 HB2 0.31 0.02 -0.15 -0.04 2.15 2.28 1xdyA1 MET 100 HB3 0.18 -0.08 0.09 -0.04 2.03 2.18 1xdyA1 MET 100 HG2 0.21 0.05 -0.03 -0.04 2.63 2.82 1xdyA1 MET 100 HG3 0.42 0.05 -0.07 -0.04 2.56 2.92 1xdyA1 MET 100 HE3 -0.05 -0.01 -0.13 -0.04 2.10 1.87 1xdyA1 ARG 101 H -0.03 0.35 0.09 -0.55 8.46 8.31 1xdyA1 ARG 101 HA -0.12 0.23 1.11 -0.75 4.34 4.80 1xdyA1 ARG 101 HB2 0.03 0.00 -0.06 -0.04 1.90 1.82 1xdyA1 ARG 101 HB3 -0.02 0.08 0.08 -0.04 1.80 1.89 1xdyA1 ARG 101 HG2 0.08 -0.06 -0.11 -0.04 1.67 1.53 1xdyA1 ARG 101 HG3 0.17 -0.06 -0.34 -0.04 1.67 1.41 1xdyA1 ARG 101 HD2 -0.04 0.17 -0.06 -0.04 3.22 3.25 1xdyA1 ARG 101 HD3 0.03 -0.03 -0.16 -0.04 3.22 3.02 1xdyA1 CYS 102 H -0.73 0.53 0.28 -0.55 8.50 8.03 1xdyA1 CYS 102 HA -0.31 -0.14 0.72 -0.75 4.58 4.10 1xdyA1 CYS 102 HB2 -1.22 0.11 0.06 -0.04 2.97 1.88 1xdyA1 CYS 102 HB3 -2.29 0.12 0.14 -0.04 2.97 0.89 1xdyA1 VAL 103 H -0.08 0.08 0.22 -0.55 8.24 7.90 1xdyA1 VAL 103 HA -0.40 0.15 0.38 -0.75 4.13 3.51 1xdyA1 VAL 103 HB 0.09 -0.09 0.17 -0.04 2.12 2.25 1xdyA1 VAL 103 HG13 0.08 0.01 -0.14 -0.04 0.97 0.88 1xdyA1 VAL 103 HG23 -0.31 0.03 0.08 -0.04 0.95 0.71 1xdyA1 GLU 104 H -0.18 -0.02 -0.53 -0.55 8.60 7.32 1xdyA1 GLU 104 HA -0.22 0.14 0.44 -0.75 4.29 3.90 1xdyA1 GLU 104 HB2 0.14 -0.02 -0.05 -0.04 2.09 2.12 1xdyA1 GLU 104 HB3 -0.17 0.05 0.10 -0.04 1.99 1.93 1xdyA1 GLU 104 HG2 -0.06 0.05 -0.04 -0.04 2.34 2.24 1xdyA1 GLU 104 HG3 0.01 -0.13 -0.05 -0.04 2.34 2.12 1xdyA1 ALA 105 H -0.06 0.28 -0.60 -0.55 8.40 7.47 1xdyA1 ALA 105 HA 0.02 0.07 0.30 -0.75 4.34 3.97 1xdyA1 ALA 105 HB3 -0.00 0.08 0.12 -0.04 1.41 1.56 1xdyA1 TRP 106 H -0.37 0.16 0.06 -0.55 7.97 7.28 1xdyA1 TRP 106 HA 0.01 0.19 0.84 -0.75 4.62 4.90 1xdyA1 TRP 106 HB2 -0.01 0.11 0.13 -0.04 3.23 3.42 1xdyA1 TRP 106 HB3 0.00 0.03 0.02 -0.04 3.23 3.24 1xdyA1 TRP 106 HD1 -0.01 0.11 -0.23 -0.04 7.22 7.06 1xdyA1 TRP 106 HE1 0.01 -0.02 -0.09 -0.04 10.20 10.05 1xdyA1 TRP 106 HE3 0.04 0.13 -0.33 -0.04 7.59 7.39 1xdyA1 TRP 106 HZ2 0.04 -0.03 -0.13 -0.04 7.44 7.28 1xdyA1 TRP 106 HZ3 0.10 0.05 -0.14 -0.04 7.13 7.10 1xdyA1 TRP 106 HH2 0.12 0.08 -0.07 -0.04 7.19 7.27 1xdyA1 SER 107 H 0.29 0.62 0.29 -0.55 8.46 9.12 1xdyA1 SER 107 HA 0.04 0.22 0.98 -0.75 4.49 4.97 1xdyA1 SER 107 HB2 0.15 0.04 0.06 -0.04 3.95 4.15 1xdyA1 SER 107 HB3 0.09 -0.04 -0.26 -0.04 3.93 3.68 1xdyA1 MET 108 H 0.17 0.53 0.42 -0.55 8.47 9.04 1xdyA1 MET 108 HA -0.06 0.17 0.82 -0.75 4.52 4.69 1xdyA1 MET 108 HB2 0.18 -0.02 0.00 -0.04 2.15 2.27 1xdyA1 MET 108 HB3 0.04 0.02 0.05 -0.04 2.03 2.10 1xdyA1 MET 108 HG2 -0.00 0.10 0.07 -0.04 2.63 2.76 1xdyA1 MET 108 HG3 0.51 -0.09 -0.40 -0.04 2.56 2.54 1xdyA1 MET 108 HE3 -0.00 0.04 -0.08 -0.04 2.10 2.01 1xdyA1 VAL 109 H 0.11 0.30 0.23 -0.55 8.24 8.33 1xdyA1 VAL 109 HA 0.13 0.29 0.95 -0.75 4.13 4.75 1xdyA1 VAL 109 HB 0.24 -0.02 0.17 -0.04 2.12 2.47 1xdyA1 VAL 109 HG13 0.06 0.00 -0.34 -0.04 0.97 0.65 1xdyA1 VAL 109 HG23 0.24 -0.02 -0.20 -0.04 0.95 0.94 1xdyA1 VAL 110 H -0.11 0.74 0.27 -0.55 8.24 8.60 1xdyA1 VAL 110 HA -0.40 0.21 1.04 -0.75 4.13 4.21 1xdyA1 VAL 110 HB -1.38 -0.01 0.01 -0.04 2.12 0.70 1xdyA1 VAL 110 HG13 -1.53 0.01 -0.15 -0.04 0.97 -0.74 1xdyA1 VAL 110 HG23 -0.26 0.01 -0.29 -0.04 0.95 0.37 1xdyA1 PRO 111 HA -0.28 0.20 0.63 -0.51 4.44 4.48 1xdyA1 PRO 111 HB2 -0.34 0.00 0.17 -0.04 2.28 2.06 1xdyA1 PRO 111 HB3 -0.33 0.04 0.08 -0.04 2.02 1.77 1xdyA1 PRO 111 HG2 -0.96 -0.24 0.27 -0.04 2.03 1.06 1xdyA1 PRO 111 HG3 -1.45 0.04 0.14 -0.04 2.03 0.72 1xdyA1 PRO 111 HD2 -0.81 0.13 0.24 -0.04 3.68 3.20 1xdyA1 PRO 111 HD3 -0.57 0.15 0.12 -0.04 3.65 3.31 1xdyA1 TRP 112 H -0.25 0.45 0.19 -0.55 7.97 7.82 1xdyA1 TRP 112 HA -0.19 0.11 0.59 -0.75 4.62 4.38 1xdyA1 TRP 112 HB2 -0.34 0.01 0.05 -0.04 3.23 2.90 1xdyA1 TRP 112 HB3 -0.21 0.02 0.08 -0.04 3.23 3.08 1xdyA1 TRP 112 HD1 -0.11 0.00 0.02 -0.04 7.22 7.09 1xdyA1 TRP 112 HE1 0.06 -0.03 -0.12 -0.04 10.20 10.07 1xdyA1 TRP 112 HE3 -0.11 0.16 0.00 -0.04 7.59 7.60 1xdyA1 TRP 112 HZ2 0.00 -0.05 -0.08 -0.04 7.44 7.27 1xdyA1 TRP 112 HZ3 -0.04 0.03 -0.12 -0.04 7.13 6.95 1xdyA1 TRP 112 HH2 -0.01 0.04 -0.06 -0.04 7.19 7.12 1xdyA1 ILE 113 H 0.08 0.49 0.28 -0.55 8.25 8.55 1xdyA1 ILE 113 HA -0.15 0.38 0.85 -0.75 4.18 4.51 1xdyA1 ILE 113 HB -0.15 -0.07 -0.23 -0.04 1.89 1.41 1xdyA1 ILE 113 HG12 -0.78 0.03 -0.18 -0.04 1.49 0.52 1xdyA1 ILE 113 HG13 -0.38 0.03 -0.67 -0.04 1.21 0.16 1xdyA1 ILE 113 HG23 -0.13 -0.00 -0.30 -0.04 0.93 0.46 1xdyA1 ILE 113 HD13 -0.88 -0.01 -0.30 -0.04 0.88 -0.35 1xdyA1 GLY 114 H -0.04 0.53 0.34 -0.55 8.43 8.71 1xdyA1 GLY 114 HA2 0.02 0.05 0.41 -0.51 4.01 3.98 1xdyA1 GLY 114 HA3 -0.19 0.22 0.66 -0.51 4.01 4.19 1xdyA1 PHE 115 H -0.57 0.54 0.31 -0.55 8.34 8.07 1xdyA1 PHE 115 HA -0.07 0.18 0.85 -0.75 4.62 4.83 1xdyA1 PHE 115 HB2 -0.15 -0.02 0.02 -0.04 3.15 2.96 1xdyA1 PHE 115 HB3 0.03 0.16 -0.21 -0.04 3.06 3.00 1xdyA1 PHE 115 HD2 -0.24 0.06 -0.18 -0.04 7.28 6.88 1xdyA1 PHE 115 HE2 -0.15 0.06 -0.03 -0.04 7.38 7.22 1xdyA1 PHE 115 HZ 0.08 -0.05 -0.08 -0.04 7.32 7.23 1xdyA1 PRO 116 HA -0.23 0.25 0.53 -0.51 4.44 4.49 1xdyA1 PRO 116 HB2 -1.02 -0.14 0.03 -0.04 2.28 1.11 1xdyA1 PRO 116 HB3 -0.17 0.24 0.11 -0.04 2.02 2.15 1xdyA1 PRO 116 HG2 -0.27 -0.07 0.11 -0.04 2.03 1.76 1xdyA1 PRO 116 HG3 -0.01 0.05 0.08 -0.04 2.03 2.12 1xdyA1 PRO 116 HD2 0.06 0.16 0.25 -0.04 3.68 4.10 1xdyA1 PRO 116 HD3 -0.02 0.16 0.09 -0.04 3.65 3.84 1xdyA1 LEU 117 H -0.17 0.76 0.32 -0.55 8.37 8.74 1xdyA1 LEU 117 HA -0.14 0.02 0.43 -0.75 4.35 3.91 1xdyA1 LEU 117 HB2 -0.09 -0.04 -0.01 -0.04 1.64 1.46 1xdyA1 LEU 117 HB3 -0.01 0.27 0.13 -0.04 1.64 1.99 1xdyA1 LEU 117 HG 0.07 -0.02 -0.23 -0.04 1.64 1.41 1xdyA1 LEU 117 HD13 0.08 -0.04 -0.01 -0.04 0.93 0.92 1xdyA1 LEU 117 HD23 0.21 0.01 -0.06 -0.04 0.89 1.01 1xdyA1 HIS 118 H -0.23 0.20 -0.29 -0.55 8.41 7.54 1xdyA1 HIS 118 HA 0.02 0.04 0.37 -0.75 4.63 4.31 1xdyA1 HIS 118 HB2 0.02 -0.05 0.05 -0.04 3.26 3.24 1xdyA1 HIS 118 HB3 0.02 0.17 0.10 -0.04 3.20 3.45 1xdyA1 HIS 118 HD2 0.03 0.17 -0.19 -0.04 6.97 6.93 1xdyA1 HIS 118 HE1 0.05 -0.02 -0.04 -0.04 7.75 7.71 1xdyA1 LYS 119 H -0.32 0.42 -0.37 -0.55 8.42 7.59 1xdyA1 LYS 119 HA 0.10 0.06 0.46 -0.75 4.32 4.18 1xdyA1 LYS 119 HB2 -0.32 0.15 0.03 -0.04 1.87 1.69 1xdyA1 LYS 119 HB3 -0.12 -0.00 -0.01 -0.04 1.79 1.62 1xdyA1 LYS 119 HG2 0.13 -0.03 0.00 -0.04 1.46 1.52 1xdyA1 LYS 119 HG3 -0.21 -0.03 0.01 -0.04 1.46 1.20 1xdyA1 LYS 119 HD2 0.02 0.07 0.04 -0.04 1.69 1.78 1xdyA1 LYS 119 HD3 0.12 -0.01 0.03 -0.04 1.68 1.78 1xdyA1 LYS 119 HE2 0.17 -0.05 0.01 -0.04 2.99 3.09 1xdyA1 LYS 119 HE3 0.11 0.01 0.04 -0.04 2.99 3.11 1xdyA1 LEU 120 H -0.18 0.28 -0.24 -0.55 8.37 7.68 1xdyA1 LEU 120 HA -0.09 0.07 0.42 -0.75 4.35 4.01 1xdyA1 LEU 120 HB2 -0.01 0.04 0.05 -0.04 1.64 1.69 1xdyA1 LEU 120 HB3 0.04 0.08 0.04 -0.04 1.64 1.76 1xdyA1 LEU 120 HG 0.23 -0.00 -0.07 -0.04 1.64 1.76 1xdyA1 LEU 120 HD13 0.19 0.00 -0.11 -0.04 0.93 0.97 1xdyA1 LEU 120 HD23 0.15 -0.02 -0.14 -0.04 0.89 0.84 1xdyA1 LEU 121 H 0.02 0.54 -0.06 -0.55 8.37 8.32 1xdyA1 LEU 121 HA 0.05 0.00 0.29 -0.75 4.35 3.94 1xdyA1 LEU 121 HB2 0.07 0.06 0.00 -0.04 1.64 1.73 1xdyA1 LEU 121 HB3 0.05 -0.03 -0.06 -0.04 1.64 1.56 1xdyA1 LEU 121 HG 0.05 0.17 -0.06 -0.04 1.64 1.77 1xdyA1 LEU 121 HD13 0.06 -0.01 -0.22 -0.04 0.93 0.72 1xdyA1 LEU 121 HD23 0.02 -0.02 -0.13 -0.04 0.89 0.71 1xdyA1 ALA 122 H 0.07 0.36 -0.57 -0.55 8.40 7.72 1xdyA1 ALA 122 HA 0.06 0.01 0.40 -0.75 4.34 4.05 1xdyA1 ALA 122 HB3 0.09 0.05 0.09 -0.04 1.41 1.59 1xdyA1 LEU 123 H 0.10 0.37 -0.25 -0.55 8.37 8.05 1xdyA1 LEU 123 HA 0.08 0.01 0.38 -0.75 4.35 4.07 1xdyA1 LEU 123 HB2 0.16 0.19 0.15 -0.04 1.64 2.09 1xdyA1 LEU 123 HB3 0.10 -0.03 -0.05 -0.04 1.64 1.62 1xdyA1 LEU 123 HG 0.27 0.14 0.08 -0.04 1.64 2.10 1xdyA1 LEU 123 HD13 0.15 -0.02 -0.01 -0.04 0.93 1.01 1xdyA1 LEU 123 HD23 0.08 -0.02 0.01 -0.04 0.89 0.92 1xdyA1 ALA 124 H 0.07 0.28 -0.28 -0.55 8.40 7.92 1xdyA1 ALA 124 HA 0.04 0.22 0.43 -0.75 4.34 4.28 1xdyA1 ALA 124 HB3 0.04 -0.03 -0.09 -0.04 1.41 1.30 1xdyA1 GLU 125 H 0.04 0.28 -0.59 -0.55 8.60 7.78 1xdyA1 GLU 125 HA 0.03 0.08 0.35 -0.75 4.29 4.00 1xdyA1 GLU 125 HB2 0.02 -0.08 0.04 -0.04 2.09 2.04 1xdyA1 GLU 125 HB3 0.02 -0.06 0.03 -0.04 1.99 1.93 1xdyA1 GLU 125 HG2 0.03 0.09 0.03 -0.04 2.34 2.45 1xdyA1 GLU 125 HG3 0.03 0.20 -0.32 -0.04 2.34 2.21 1xdyA1 PRO 126 HA 0.02 0.06 0.63 -0.51 4.44 4.64 1xdyA1 PRO 126 HB2 0.01 0.08 -0.01 -0.04 2.28 2.33 1xdyA1 PRO 126 HB3 0.01 -0.02 0.04 -0.04 2.02 2.01 1xdyA1 PRO 126 HG2 0.02 -0.00 0.04 -0.04 2.03 2.04 1xdyA1 PRO 126 HG3 0.02 -0.01 -0.03 -0.04 2.03 1.97 1xdyA1 PRO 126 HD2 0.03 0.06 0.13 -0.04 3.68 3.86 1xdyA1 PRO 126 HD3 0.03 0.29 0.05 -0.04 3.65 3.98 1xdyA1 THR 127 H 0.01 0.37 0.19 -0.55 8.28 8.30 1xdyA1 THR 127 HA 0.01 0.15 0.46 -0.75 4.39 4.25 1xdyA1 THR 127 HB 0.01 -0.05 0.09 -0.04 4.32 4.33 1xdyA1 THR 127 HG23 0.01 0.06 -0.24 -0.04 1.22 1.01 1xdyA1 SER 128 H 0.01 0.14 0.14 -0.55 8.46 8.20 1xdyA1 SER 128 HA 0.00 0.16 0.32 -0.75 4.49 4.22 1xdyA1 SER 128 HB2 0.00 0.02 0.11 -0.04 3.95 4.05 1xdyA1 SER 128 HB3 0.00 0.02 0.12 -0.04 3.93 4.04 1xdyA1 ASN 129 H 0.01 -0.04 -0.62 -0.55 8.53 7.33 1xdyA1 ASN 129 HA 0.01 0.19 0.75 -0.75 4.76 4.96 1xdyA1 ASN 129 HB2 0.01 -0.02 -0.04 -0.04 2.88 2.79 1xdyA1 ASN 129 HB3 0.02 -0.03 0.04 -0.04 2.79 2.78 1xdyA1 ASN 129 HD21 0.01 0.01 -0.04 -0.04 7.03 6.97 1xdyA1 ASN 129 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 1xdyA1 ALA 130 H 0.01 0.42 -0.15 -0.55 8.40 8.13 1xdyA1 ALA 130 HA 0.03 -0.02 0.35 -0.75 4.34 3.95 1xdyA1 ALA 130 HB3 0.01 0.06 0.09 -0.04 1.41 1.53 1xdyA1 LYS 131 H 0.07 0.52 0.49 -0.55 8.42 8.94 1xdyA1 LYS 131 HA -0.09 0.17 1.05 -0.75 4.32 4.69 1xdyA1 LYS 131 HB2 0.15 0.16 0.15 -0.04 1.87 2.28 1xdyA1 LYS 131 HB3 -0.26 -0.14 0.03 -0.04 1.79 1.39 1xdyA1 LYS 131 HG2 -0.03 -0.01 -0.06 -0.04 1.46 1.31 1xdyA1 LYS 131 HG3 0.03 0.16 -0.09 -0.04 1.46 1.51 1xdyA1 LYS 131 HD2 0.10 0.11 0.09 -0.04 1.69 1.95 1xdyA1 LYS 131 HD3 0.01 -0.10 0.03 -0.04 1.68 1.58 1xdyA1 LYS 131 HE2 0.00 -0.01 0.01 -0.04 2.99 2.94 1xdyA1 LYS 131 HE3 0.03 0.03 0.02 -0.04 2.99 3.03 1xdyA1 TYR 132 H 0.16 0.49 0.32 -0.55 8.29 8.71 1xdyA1 TYR 132 HA 0.08 0.10 1.07 -0.75 4.56 5.04 1xdyA1 TYR 132 HB2 0.01 0.06 -0.07 -0.04 3.06 3.01 1xdyA1 TYR 132 HB3 0.07 0.06 0.08 -0.04 2.98 3.15 1xdyA1 TYR 132 HD2 0.07 0.04 -0.41 -0.04 7.15 6.81 1xdyA1 TYR 132 HE2 -0.15 0.02 -0.09 -0.04 6.85 6.58 1xdyA1 VAL 133 H 0.21 0.66 0.35 -0.55 8.24 8.90 1xdyA1 VAL 133 HA -0.07 0.20 0.93 -0.75 4.13 4.43 1xdyA1 VAL 133 HB 0.00 -0.09 0.05 -0.04 2.12 2.05 1xdyA1 VAL 133 HG13 -0.59 0.02 -0.19 -0.04 0.97 0.17 1xdyA1 VAL 133 HG23 0.02 0.00 -0.25 -0.04 0.95 0.68 1xdyA1 ALA 134 H -0.16 0.75 0.35 -0.55 8.40 8.79 1xdyA1 ALA 134 HA 0.04 0.25 1.18 -0.75 4.34 5.06 1xdyA1 ALA 134 HB3 -0.01 -0.02 0.10 -0.04 1.41 1.45 1xdyA1 PHE 135 H 0.24 0.95 0.46 -0.55 8.34 9.43 1xdyA1 PHE 135 HA 0.05 0.33 1.12 -0.75 4.62 5.37 1xdyA1 PHE 135 HB2 0.05 -0.09 0.03 -0.04 3.15 3.10 1xdyA1 PHE 135 HB3 0.05 0.03 -0.00 -0.04 3.06 3.09 1xdyA1 PHE 135 HD2 0.02 0.04 -0.22 -0.04 7.28 7.07 1xdyA1 PHE 135 HE2 -0.01 -0.02 -0.18 -0.04 7.38 7.13 1xdyA1 PHE 135 HZ -0.03 -0.00 -0.15 -0.04 7.32 7.10 1xdyA1 GLU 136 H 0.21 0.50 0.36 -0.55 8.60 9.13 1xdyA1 GLU 136 HA 0.18 0.28 1.05 -0.75 4.29 5.05 1xdyA1 GLU 136 HB2 0.08 -0.01 -0.18 -0.04 2.09 1.94 1xdyA1 GLU 136 HB3 0.10 -0.13 0.07 -0.04 1.99 1.99 1xdyA1 GLU 136 HG2 0.13 0.22 -0.12 -0.04 2.34 2.53 1xdyA1 GLU 136 HG3 0.09 0.07 -0.03 -0.04 2.34 2.44 1xdyA1 THR 137 H 0.22 0.57 0.24 -0.55 8.28 8.77 1xdyA1 THR 137 HA 0.24 0.21 0.64 -0.75 4.39 4.73 1xdyA1 THR 137 HB 0.29 -0.21 0.17 -0.04 4.32 4.52 1xdyA1 THR 137 HG23 0.29 0.08 0.00 -0.04 1.22 1.55 1xdyA1 ILE 138 H 0.35 0.61 0.31 -0.55 8.25 8.97 1xdyA1 ILE 138 HA 0.12 -0.01 0.39 -0.75 4.18 3.93 1xdyA1 ILE 138 HB 0.27 0.13 0.13 -0.04 1.89 2.37 1xdyA1 ILE 138 HG12 0.02 -0.06 -0.33 -0.04 1.49 1.08 1xdyA1 ILE 138 HG13 -0.09 -0.05 0.08 -0.04 1.21 1.11 1xdyA1 ILE 138 HG23 0.34 -0.01 -0.09 -0.04 0.93 1.13 1xdyA1 ILE 138 HD13 -0.25 0.01 -0.03 -0.04 0.88 0.57 1xdyA1 TYR 139 H 0.13 0.19 0.17 -0.55 8.29 8.23 1xdyA1 TYR 139 HA 0.02 0.10 0.89 -0.75 4.56 4.82 1xdyA1 TYR 139 HB2 0.04 0.08 0.04 -0.04 3.06 3.18 1xdyA1 TYR 139 HB3 0.00 -0.02 0.20 -0.04 2.98 3.13 1xdyA1 TYR 139 HD2 0.02 -0.02 -0.00 -0.04 7.15 7.10 1xdyA1 TYR 139 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 1xdyA1 ALA 140 H -0.33 0.19 -0.07 -0.55 8.40 7.65 1xdyA1 ALA 140 HA -0.27 0.16 0.66 -0.75 4.34 4.15 1xdyA1 ALA 140 HB3 -0.09 0.04 0.02 -0.04 1.41 1.34 1xdyA1 PRO 141 HA -0.32 0.15 0.40 -0.51 4.44 4.17 1xdyA1 PRO 141 HB2 -0.16 0.05 -0.05 -0.04 2.28 2.08 1xdyA1 PRO 141 HB3 -0.28 0.15 0.10 -0.04 2.02 1.95 1xdyA1 PRO 141 HG2 -0.23 -0.01 0.01 -0.04 2.03 1.77 1xdyA1 PRO 141 HG3 -0.28 0.08 0.02 -0.04 2.03 1.81 1xdyA1 PRO 141 HD2 -0.64 0.19 -0.03 -0.04 3.68 3.15 1xdyA1 PRO 141 HD3 -1.97 0.12 0.00 -0.04 3.65 1.76 1xdyA1 GLU 142 H -0.17 0.05 -0.51 -0.55 8.60 7.43 1xdyA1 GLU 142 HA -0.08 0.15 0.52 -0.75 4.29 4.12 1xdyA1 GLU 142 HB2 -0.07 0.00 -0.00 -0.04 2.09 1.98 1xdyA1 GLU 142 HB3 -0.05 0.03 0.05 -0.04 1.99 1.98 1xdyA1 GLU 142 HG2 -0.05 0.03 -0.07 -0.04 2.34 2.21 1xdyA1 GLU 142 HG3 -0.08 -0.06 -0.07 -0.04 2.34 2.09 1xdyA1 GLN 143 H -0.12 0.44 -0.10 -0.55 8.47 8.14 1xdyA1 GLN 143 HA -0.01 0.20 0.84 -0.75 4.36 4.63 1xdyA1 GLN 143 HB2 -0.02 -0.02 0.05 -0.04 2.15 2.12 1xdyA1 GLN 143 HB3 0.06 0.14 -0.00 -0.04 2.02 2.18 1xdyA1 GLN 143 HG2 0.01 0.14 0.03 -0.04 2.40 2.54 1xdyA1 GLN 143 HG3 -0.03 -0.19 -0.20 -0.04 2.39 1.93 1xdyA1 GLN 143 HE21 -0.01 0.02 0.03 -0.04 6.97 6.98 1xdyA1 GLN 143 HE22 -0.03 -0.09 0.00 -0.04 7.69 7.53 1xdyA1 MET 144 H -0.20 0.20 -0.16 -0.55 8.47 7.76 1xdyA1 MET 144 HA -0.47 0.27 0.90 -0.75 4.52 4.47 1xdyA1 MET 144 HB2 -0.39 -0.10 -0.00 -0.04 2.15 1.61 1xdyA1 MET 144 HB3 -0.63 -0.03 0.06 -0.04 2.03 1.39 1xdyA1 MET 144 HG2 -1.26 0.06 -0.18 -0.04 2.63 1.22 1xdyA1 MET 144 HG3 -0.31 -0.00 -0.34 -0.04 2.56 1.87 1xdyA1 MET 144 HE3 -0.03 0.02 -0.22 -0.04 2.10 1.83 1xdyA1 PRO 145 HA -0.10 0.08 0.29 -0.51 4.44 4.20 1xdyA1 PRO 145 HB2 -0.04 -0.06 -0.10 -0.04 2.28 2.03 1xdyA1 PRO 145 HB3 -0.03 0.04 0.03 -0.04 2.02 2.02 1xdyA1 PRO 145 HG2 -0.04 -0.02 -0.02 -0.04 2.03 1.91 1xdyA1 PRO 145 HG3 0.04 0.06 0.01 -0.04 2.03 2.10 1xdyA1 PRO 145 HD2 -0.13 0.19 0.24 -0.04 3.68 3.94 1xdyA1 PRO 145 HD3 -0.01 0.20 -0.07 -0.04 3.65 3.72 1xdyA1 GLY 146 H -0.29 0.77 -0.31 -0.55 8.43 8.05 1xdyA1 GLY 146 HA2 -0.12 -0.08 0.33 -0.51 4.01 3.62 1xdyA1 GLY 146 HA3 -0.22 0.19 0.19 -0.51 4.01 3.66 1xdyA1 GLN 147 H -0.37 0.59 -0.19 -0.55 8.47 7.96 1xdyA1 GLN 147 HA -0.41 0.08 0.48 -0.75 4.36 3.76 1xdyA1 GLN 147 HB2 -0.31 0.12 0.13 -0.04 2.15 2.04 1xdyA1 GLN 147 HB3 -0.15 -0.04 0.17 -0.04 2.02 1.95 1xdyA1 GLN 147 HG2 -1.02 -0.03 -0.05 -0.04 2.40 1.26 1xdyA1 GLN 147 HG3 -0.56 0.05 0.03 -0.04 2.39 1.88 1xdyA1 GLN 147 HE21 0.15 0.21 0.15 -0.04 6.97 7.43 1xdyA1 GLN 147 HE22 -0.01 -0.07 0.01 -0.04 7.69 7.58 1xdyA1 GLN 148 H -0.11 0.12 -0.85 -0.55 8.47 7.09 1xdyA1 GLN 148 HA -0.02 0.17 0.86 -0.75 4.36 4.62 1xdyA1 GLN 148 HB2 -0.05 0.10 0.01 -0.04 2.15 2.17 1xdyA1 GLN 148 HB3 -0.03 -0.08 0.06 -0.04 2.02 1.93 1xdyA1 GLN 148 HG2 -0.06 -0.02 -0.14 -0.04 2.40 2.14 1xdyA1 GLN 148 HG3 -0.12 0.02 -0.41 -0.04 2.39 1.83 1xdyA1 GLN 148 HE21 -0.05 -0.06 -0.10 -0.04 6.97 6.71 1xdyA1 GLN 148 HE22 -0.06 -0.09 -0.15 -0.04 7.69 7.35 1xdyA1 ASP 149 H -0.02 0.23 0.06 -0.55 8.40 8.12 1xdyA1 ASP 149 HA 0.03 0.22 1.05 -0.75 4.63 5.18 1xdyA1 ASP 149 HB2 0.02 0.15 -0.02 -0.04 2.71 2.82 1xdyA1 ASP 149 HB3 0.02 -0.03 0.21 -0.04 2.70 2.85 1xdyA1 ARG 150 H 0.06 0.24 0.11 -0.55 8.46 8.32 1xdyA1 ARG 150 HA 0.07 0.11 0.29 -0.75 4.34 4.06 1xdyA1 ARG 150 HB2 0.09 -0.04 0.07 -0.04 1.90 1.98 1xdyA1 ARG 150 HB3 0.08 0.06 0.02 -0.04 1.80 1.92 1xdyA1 ARG 150 HG2 0.05 -0.00 0.08 -0.04 1.67 1.76 1xdyA1 ARG 150 HG3 0.05 0.03 0.03 -0.04 1.67 1.73 1xdyA1 ARG 150 HD2 0.06 -0.01 -0.04 -0.04 3.22 3.19 1xdyA1 ARG 150 HD3 0.04 0.04 -0.04 -0.04 3.22 3.23 1xdyA1 PHE 151 H 0.18 0.01 -0.30 -0.55 8.34 7.67 1xdyA1 PHE 151 HA 0.03 0.26 0.86 -0.75 4.62 5.02 1xdyA1 PHE 151 HB2 0.02 0.03 0.00 -0.04 3.15 3.16 1xdyA1 PHE 151 HB3 0.01 -0.03 0.06 -0.04 3.06 3.05 1xdyA1 PHE 151 HD2 0.01 0.01 -0.08 -0.04 7.28 7.18 1xdyA1 PHE 151 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 1xdyA1 PHE 151 HZ 0.01 0.01 -0.01 -0.04 7.32 7.28 1xdyA1 ILE 152 H 0.08 0.03 -0.00 -0.55 8.25 7.81 1xdyA1 ILE 152 HA -0.15 0.02 0.46 -0.75 4.18 3.77 1xdyA1 ILE 152 HB -0.01 0.04 0.15 -0.04 1.89 2.04 1xdyA1 ILE 152 HG12 0.10 -0.09 0.07 -0.04 1.49 1.53 1xdyA1 ILE 152 HG13 0.03 0.08 0.01 -0.04 1.21 1.29 1xdyA1 ILE 152 HG23 -0.05 0.01 -0.23 -0.04 0.93 0.61 1xdyA1 ILE 152 HD13 0.08 0.00 0.01 -0.04 0.88 0.94 1xdyA1 GLY 153 H -0.02 0.56 -0.08 -0.55 8.43 8.34 1xdyA1 GLY 153 HA2 0.02 0.29 0.64 -0.51 4.01 4.45 1xdyA1 GLY 153 HA3 0.11 0.26 0.36 -0.51 4.01 4.23 1xdyA1 GLY 154 H -0.19 0.32 -0.69 -0.55 8.43 7.33 1xdyA1 GLY 154 HA2 -0.14 0.06 0.29 -0.51 4.01 3.71 1xdyA1 GLY 154 HA3 0.16 0.02 0.34 -0.51 4.01 4.02 1xdyA1 GLY 155 H 0.05 0.05 -0.37 -0.55 8.43 7.62 1xdyA1 GLY 155 HA2 0.03 -0.05 0.30 -0.51 4.01 3.77 1xdyA1 GLY 155 HA3 0.01 0.03 0.45 -0.51 4.01 3.99 1xdyA1 LEU 156 H -0.06 0.19 -0.29 -0.55 8.37 7.66 1xdyA1 LEU 156 HA -0.42 0.13 0.59 -0.75 4.35 3.89 1xdyA1 LEU 156 HB2 -0.77 0.02 -0.08 -0.04 1.64 0.76 1xdyA1 LEU 156 HB3 -0.76 -0.03 -0.12 -0.04 1.64 0.68 1xdyA1 LEU 156 HG -0.20 0.09 -0.14 -0.04 1.64 1.34 1xdyA1 LEU 156 HD13 -0.42 -0.04 -0.08 -0.04 0.93 0.35 1xdyA1 LEU 156 HD23 -1.40 0.01 -0.13 -0.04 0.89 -0.67 1xdyA1 LYS 157 H -0.38 0.14 0.06 -0.55 8.42 7.69 1xdyA1 LYS 157 HA -0.14 0.07 0.54 -0.75 4.32 4.04 1xdyA1 LYS 157 HB2 -0.15 0.01 0.04 -0.04 1.87 1.73 1xdyA1 LYS 157 HB3 -0.21 -0.05 0.14 -0.04 1.79 1.63 1xdyA1 LYS 157 HG2 -0.11 0.13 -0.29 -0.04 1.46 1.15 1xdyA1 LYS 157 HG3 -0.08 -0.01 -0.04 -0.04 1.46 1.29 1xdyA1 LYS 157 HD2 -0.08 -0.02 -0.04 -0.04 1.69 1.51 1xdyA1 LYS 157 HD3 -0.11 -0.04 -0.05 -0.04 1.68 1.44 1xdyA1 LYS 157 HE2 -0.08 0.06 -0.10 -0.04 2.99 2.84 1xdyA1 LYS 157 HE3 -0.06 -0.01 -0.05 -0.04 2.99 2.83 1xdyA1 TYR 158 H 0.08 0.15 0.09 -0.55 8.29 8.06 1xdyA1 TYR 158 HA 0.03 0.08 0.41 -0.75 4.56 4.32 1xdyA1 TYR 158 HB2 0.13 0.03 0.05 -0.04 3.06 3.23 1xdyA1 TYR 158 HB3 0.21 -0.02 0.03 -0.04 2.98 3.16 1xdyA1 TYR 158 HD2 0.09 -0.03 -0.04 -0.04 7.15 7.13 1xdyA1 TYR 158 HE2 0.09 -0.06 -0.11 -0.04 6.85 6.73 1xdyA1 PRO 159 HA 0.41 -0.04 0.34 -0.51 4.44 4.65 1xdyA1 PRO 159 HB2 0.19 0.24 0.00 -0.04 2.28 2.67 1xdyA1 PRO 159 HB3 0.27 -0.02 -0.01 -0.04 2.02 2.22 1xdyA1 PRO 159 HG2 0.02 0.01 0.00 -0.04 2.03 2.03 1xdyA1 PRO 159 HG3 -0.01 0.00 0.05 -0.04 2.03 2.03 1xdyA1 PRO 159 HD2 -0.14 0.11 0.34 -0.04 3.68 3.95 1xdyA1 PRO 159 HD3 -0.42 0.03 0.16 -0.04 3.65 3.38 1xdyA1 TYR 160 H 0.41 0.12 0.11 -0.55 8.29 8.38 1xdyA1 TYR 160 HA -0.08 0.05 0.46 -0.75 4.56 4.23 1xdyA1 TYR 160 HB2 0.19 -0.04 0.11 -0.04 3.06 3.28 1xdyA1 TYR 160 HB3 0.14 0.02 0.11 -0.04 2.98 3.20 1xdyA1 TYR 160 HD2 -0.00 -0.02 -0.19 -0.04 7.15 6.90 1xdyA1 TYR 160 HE2 0.05 0.05 -0.07 -0.04 6.85 6.83 1xdyA1 VAL 161 H -0.29 0.04 0.33 -0.55 8.24 7.77 1xdyA1 VAL 161 HA 0.14 0.32 1.13 -0.75 4.13 4.98 1xdyA1 VAL 161 HB 0.02 0.07 -0.06 -0.04 2.12 2.10 1xdyA1 VAL 161 HG13 -0.08 -0.04 -0.10 -0.04 0.97 0.70 1xdyA1 VAL 161 HG23 0.05 0.11 0.10 -0.04 0.95 1.17 1xdyA1 GLU 162 H 0.18 0.64 0.43 -0.55 8.60 9.31 1xdyA1 GLU 162 HA 0.07 0.03 0.77 -0.75 4.29 4.41 1xdyA1 GLU 162 HB2 0.16 -0.06 -0.03 -0.04 2.09 2.11 1xdyA1 GLU 162 HB3 0.07 0.08 0.08 -0.04 1.99 2.19 1xdyA1 GLU 162 HG2 0.17 -0.02 -0.00 -0.04 2.34 2.44 1xdyA1 GLU 162 HG3 0.13 0.16 0.08 -0.04 2.34 2.67 1xdyA1 GLY 163 H 0.06 0.29 0.28 -0.55 8.43 8.51 1xdyA1 GLY 163 HA2 0.32 0.27 0.94 -0.51 4.01 5.03 1xdyA1 GLY 163 HA3 0.29 0.02 0.39 -0.51 4.01 4.20 1xdyA1 LEU 164 H 0.31 0.53 0.41 -0.55 8.37 9.08 1xdyA1 LEU 164 HA 0.09 0.17 0.79 -0.75 4.35 4.65 1xdyA1 LEU 164 HB2 0.29 -0.03 -0.01 -0.04 1.64 1.85 1xdyA1 LEU 164 HB3 0.17 -0.01 0.03 -0.04 1.64 1.80 1xdyA1 LEU 164 HG 0.08 0.02 -0.32 -0.04 1.64 1.38 1xdyA1 LEU 164 HD13 0.05 -0.00 -0.20 -0.04 0.93 0.74 1xdyA1 LEU 164 HD23 -0.16 0.02 0.03 -0.04 0.89 0.74 1xdyA1 ARG 165 H 0.32 0.14 0.18 -0.55 8.46 8.55 1xdyA1 ARG 165 HA -0.17 0.20 0.70 -0.75 4.34 4.32 1xdyA1 ARG 165 HB2 0.38 0.04 0.15 -0.04 1.90 2.43 1xdyA1 ARG 165 HB3 0.19 -0.14 0.10 -0.04 1.80 1.91 1xdyA1 ARG 165 HG2 -0.14 -0.04 0.13 -0.04 1.67 1.57 1xdyA1 ARG 165 HG3 -0.52 0.08 0.12 -0.04 1.67 1.32 1xdyA1 ARG 165 HD2 0.04 0.04 0.04 -0.04 3.22 3.30 1xdyA1 ARG 165 HD3 0.33 -0.01 0.03 -0.04 3.22 3.53 1xdyA1 LEU 166 H -0.17 0.89 0.32 -0.55 8.37 8.85 1xdyA1 LEU 166 HA 0.04 0.02 0.15 -0.75 4.35 3.81 1xdyA1 LEU 166 HB2 -0.04 0.03 -0.29 -0.04 1.64 1.30 1xdyA1 LEU 166 HB3 -0.05 0.01 0.08 -0.04 1.64 1.63 1xdyA1 LEU 166 HG 0.01 -0.06 -0.30 -0.04 1.64 1.25 1xdyA1 LEU 166 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.76 1xdyA1 LEU 166 HD23 -0.01 0.03 -0.10 -0.04 0.89 0.78 1xdyA1 ASP 167 H -0.00 0.14 -0.17 -0.55 8.40 7.81 1xdyA1 ASP 167 HA 0.02 0.11 0.33 -0.75 4.63 4.34 1xdyA1 ASP 167 HB2 -0.02 0.03 0.01 -0.04 2.71 2.69 1xdyA1 ASP 167 HB3 -0.02 0.04 0.06 -0.04 2.70 2.74 1xdyA1 GLU 168 H 0.14 0.19 -0.35 -0.55 8.60 8.04 1xdyA1 GLU 168 HA 0.34 0.05 0.51 -0.75 4.29 4.44 1xdyA1 GLU 168 HB2 0.23 0.10 0.16 -0.04 2.09 2.55 1xdyA1 GLU 168 HB3 0.35 0.02 0.05 -0.04 1.99 2.37 1xdyA1 GLU 168 HG2 0.48 0.03 0.03 -0.04 2.34 2.83 1xdyA1 GLU 168 HG3 0.26 -0.07 0.04 -0.04 2.34 2.54 1xdyA1 ALA 169 H 0.15 0.42 -0.16 -0.55 8.40 8.26 1xdyA1 ALA 169 HA 0.15 0.03 0.27 -0.75 4.34 4.03 1xdyA1 ALA 169 HB3 0.15 0.01 -0.06 -0.04 1.41 1.46 1xdyA1 MET 170 H 0.12 0.33 -0.41 -0.55 8.47 7.97 1xdyA1 MET 170 HA 0.15 0.03 0.55 -0.75 4.52 4.50 1xdyA1 MET 170 HB2 0.05 0.04 0.00 -0.04 2.15 2.20 1xdyA1 MET 170 HB3 0.04 -0.06 0.02 -0.04 2.03 1.99 1xdyA1 MET 170 HG2 0.06 0.10 -0.11 -0.04 2.63 2.65 1xdyA1 MET 170 HG3 0.03 -0.04 -0.11 -0.04 2.56 2.40 1xdyA1 MET 170 HE3 0.03 -0.00 -0.04 -0.04 2.10 2.05 1xdyA1 HIS 171 H 0.25 0.29 -0.37 -0.55 8.41 8.04 1xdyA1 HIS 171 HA 0.02 0.05 0.42 -0.75 4.63 4.37 1xdyA1 HIS 171 HB2 0.08 0.11 0.26 -0.04 3.26 3.67 1xdyA1 HIS 171 HB3 0.27 -0.08 0.17 -0.04 3.20 3.51 1xdyA1 HIS 171 HD2 -0.32 -0.02 0.08 -0.04 6.97 6.67 1xdyA1 HIS 171 HE1 -0.08 -0.01 -0.03 -0.04 7.75 7.58 1xdyA1 PRO 172 HA 0.32 0.09 0.43 -0.51 4.44 4.76 1xdyA1 PRO 172 HB2 0.31 0.01 0.03 -0.04 2.28 2.59 1xdyA1 PRO 172 HB3 0.13 0.02 0.14 -0.04 2.02 2.27 1xdyA1 PRO 172 HG2 -0.10 -0.00 0.07 -0.04 2.03 1.95 1xdyA1 PRO 172 HG3 -0.11 0.02 0.09 -0.04 2.03 2.00 1xdyA1 PRO 172 HD2 -1.08 0.06 0.27 -0.04 3.68 2.89 1xdyA1 PRO 172 HD3 -0.23 0.17 0.21 -0.04 3.65 3.76 1xdyA1 LEU 173 H 0.77 -0.01 -0.49 -0.55 8.37 8.10 1xdyA1 LEU 173 HA -0.20 0.13 0.54 -0.75 4.35 4.06 1xdyA1 LEU 173 HB2 0.13 -0.05 0.03 -0.04 1.64 1.71 1xdyA1 LEU 173 HB3 0.12 -0.01 -0.10 -0.04 1.64 1.61 1xdyA1 LEU 173 HG -0.59 0.02 -0.02 -0.04 1.64 1.00 1xdyA1 LEU 173 HD13 0.09 0.02 -0.08 -0.04 0.93 0.92 1xdyA1 LEU 173 HD23 -0.21 -0.02 -0.04 -0.04 0.89 0.58 1xdyA1 THR 174 H 0.25 0.19 -0.09 -0.55 8.28 8.08 1xdyA1 THR 174 HA -0.14 0.15 0.62 -0.75 4.39 4.27 1xdyA1 THR 174 HB -0.17 -0.05 0.07 -0.04 4.32 4.13 1xdyA1 THR 174 HG23 0.30 0.09 0.11 -0.04 1.22 1.68 1xdyA1 LEU 175 H -0.20 0.58 0.40 -0.55 8.37 8.60 1xdyA1 LEU 175 HA -0.26 0.11 0.89 -0.75 4.35 4.33 1xdyA1 LEU 175 HB2 -0.13 0.05 0.11 -0.04 1.64 1.63 1xdyA1 LEU 175 HB3 -0.34 -0.04 -0.26 -0.04 1.64 0.96 1xdyA1 LEU 175 HG -0.27 0.05 -0.18 -0.04 1.64 1.20 1xdyA1 LEU 175 HD13 -0.29 -0.00 -0.31 -0.04 0.93 0.28 1xdyA1 LEU 175 HD23 -0.25 0.01 -0.40 -0.04 0.89 0.21 1xdyA1 MET 176 H -0.53 0.61 0.24 -0.55 8.47 8.24 1xdyA1 MET 176 HA -0.40 0.10 0.67 -0.75 4.52 4.14 1xdyA1 MET 176 HB2 -1.57 0.07 0.20 -0.04 2.15 0.81 1xdyA1 MET 176 HB3 -0.74 0.02 -0.01 -0.04 2.03 1.26 1xdyA1 MET 176 HG2 -0.30 -0.06 -0.06 -0.04 2.63 2.17 1xdyA1 MET 176 HG3 -0.27 -0.04 -0.04 -0.04 2.56 2.17 1xdyA1 MET 176 HE3 -0.03 -0.02 -0.15 -0.04 2.10 1.86 1xdyA1 THR 177 H -0.39 1.05 0.41 -0.55 8.28 8.80 1xdyA1 THR 177 HA -0.28 0.13 0.89 -0.75 4.39 4.38 1xdyA1 THR 177 HB -0.50 0.02 0.02 -0.04 4.32 3.82 1xdyA1 THR 177 HG23 -0.30 -0.04 -0.02 -0.04 1.22 0.82 1xdyA1 VAL 178 H -0.11 0.53 0.47 -0.55 8.24 8.59 1xdyA1 VAL 178 HA -0.10 0.31 1.04 -0.75 4.13 4.62 1xdyA1 VAL 178 HB -0.03 -0.03 0.16 -0.04 2.12 2.18 1xdyA1 VAL 178 HG13 0.02 0.06 -0.11 -0.04 0.97 0.91 1xdyA1 VAL 178 HG23 0.05 0.00 -0.12 -0.04 0.95 0.84 1xdyA1 GLY 179 H -0.01 0.29 0.22 -0.55 8.43 8.38 1xdyA1 GLY 179 HA2 0.03 -0.00 0.46 -0.51 4.01 3.99 1xdyA1 GLY 179 HA3 -0.01 0.08 0.18 -0.51 4.01 3.76 1xdyA1 VAL 180 H 0.04 0.80 0.10 -0.55 8.24 8.64 1xdyA1 VAL 180 HA -0.02 0.16 0.67 -0.75 4.13 4.19 1xdyA1 VAL 180 HB 0.28 0.06 -0.22 -0.04 2.12 2.20 1xdyA1 VAL 180 HG13 0.11 -0.00 -0.14 -0.04 0.97 0.90 1xdyA1 VAL 180 HG23 -0.23 -0.01 -0.13 -0.04 0.95 0.54 1xdyA1 TYR 181 H -0.29 0.55 0.20 -0.55 8.29 8.20 1xdyA1 TYR 181 HA -0.08 0.01 0.40 -0.75 4.56 4.14 1xdyA1 TYR 181 HB2 -0.06 0.09 -0.40 -0.04 3.06 2.65 1xdyA1 TYR 181 HB3 -0.03 -0.02 0.28 -0.04 2.98 3.17 1xdyA1 TYR 181 HD2 -0.08 0.03 0.00 -0.04 7.15 7.06 1xdyA1 TYR 181 HE2 -0.08 0.06 -0.01 -0.04 6.85 6.78 1xdyA1 GLY 182 H -0.19 0.13 -0.19 -0.55 8.43 7.63 1xdyA1 GLY 182 HA2 -0.02 0.01 0.25 -0.51 4.01 3.73 1xdyA1 GLY 182 HA3 0.18 0.02 0.35 -0.51 4.01 4.05 1xdyA1 LYS 183 H 0.05 0.48 -0.61 -0.55 8.42 7.79 1xdyA1 LYS 183 HA 0.08 0.18 0.90 -0.75 4.32 4.73 1xdyA1 LYS 183 HB2 0.06 0.03 -0.04 -0.04 1.87 1.87 1xdyA1 LYS 183 HB3 0.05 0.13 -0.08 -0.04 1.79 1.85 1xdyA1 LYS 183 HG2 0.08 -0.07 -0.26 -0.04 1.46 1.16 1xdyA1 LYS 183 HG3 0.08 -0.02 -0.41 -0.04 1.46 1.07 1xdyA1 LYS 183 HD2 0.04 0.05 -0.08 -0.04 1.69 1.66 1xdyA1 LYS 183 HD3 0.04 -0.11 -0.05 -0.04 1.68 1.52 1xdyA1 LYS 183 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 1xdyA1 LYS 183 HE3 0.03 0.10 -0.04 -0.04 2.99 3.04 1xdyA1 ALA 184 H 0.05 0.58 0.17 -0.55 8.40 8.66 1xdyA1 ALA 184 HA 0.02 0.15 0.54 -0.75 4.34 4.29 1xdyA1 ALA 184 HB3 0.04 -0.00 0.12 -0.04 1.41 1.53 1xdyA1 LEU 185 H 0.00 0.34 0.06 -0.55 8.37 8.22 1xdyA1 LEU 185 HA 0.06 0.06 0.31 -0.75 4.35 4.03 1xdyA1 LEU 185 HB2 -0.03 -0.02 -0.12 -0.04 1.64 1.42 1xdyA1 LEU 185 HB3 0.01 0.06 -0.35 -0.04 1.64 1.32 1xdyA1 LEU 185 HG 0.01 -0.09 -0.59 -0.04 1.64 0.92 1xdyA1 LEU 185 HD13 -0.11 0.03 -0.46 -0.04 0.93 0.35 1xdyA1 LEU 185 HD23 0.18 -0.00 -0.28 -0.04 0.89 0.75 1xdyA1 PRO 186 HA 0.01 0.16 0.42 -0.51 4.44 4.52 1xdyA1 PRO 186 HB2 0.03 -0.15 -0.01 -0.04 2.28 2.11 1xdyA1 PRO 186 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 1xdyA1 PRO 186 HG2 0.04 0.00 0.00 -0.04 2.03 2.03 1xdyA1 PRO 186 HG3 0.03 0.12 0.02 -0.04 2.03 2.16 1xdyA1 PRO 186 HD2 0.08 0.02 0.08 -0.04 3.68 3.83 1xdyA1 PRO 186 HD3 0.06 0.26 0.14 -0.04 3.65 4.07 1xdyA1 PRO 187 HA 0.03 0.00 0.42 -0.51 4.44 4.38 1xdyA1 PRO 187 HB2 -0.13 0.10 -0.06 -0.04 2.28 2.15 1xdyA1 PRO 187 HB3 -0.02 0.10 0.07 -0.04 2.02 2.12 1xdyA1 PRO 187 HG2 -0.09 -0.06 -0.08 -0.04 2.03 1.76 1xdyA1 PRO 187 HG3 -0.06 0.09 -0.08 -0.04 2.03 1.94 1xdyA1 PRO 187 HD2 -0.02 0.07 0.20 -0.04 3.68 3.89 1xdyA1 PRO 187 HD3 -0.01 0.19 0.14 -0.04 3.65 3.94 1xdyA1 GLN 188 H -0.00 0.14 -0.34 -0.55 8.47 7.72 1xdyA1 GLN 188 HA 0.12 0.07 0.30 -0.75 4.36 4.11 1xdyA1 GLN 188 HB2 0.08 -0.05 -0.24 -0.04 2.15 1.90 1xdyA1 GLN 188 HB3 -0.03 0.09 -0.40 -0.04 2.02 1.64 1xdyA1 GLN 188 HG2 0.06 0.00 -0.22 -0.04 2.40 2.20 1xdyA1 GLN 188 HG3 0.03 0.14 -0.20 -0.04 2.39 2.32 1xdyA1 GLN 188 HE21 -0.01 -0.06 0.05 -0.04 6.97 6.91 1xdyA1 GLN 188 HE22 0.00 0.43 0.13 -0.04 7.69 8.21 1xdyA1 ASN 189 H 0.08 0.32 -0.56 -0.55 8.53 7.82 1xdyA1 ASN 189 HA 0.07 0.17 0.62 -0.75 4.76 4.87 1xdyA1 ASN 189 HB2 0.10 0.09 -0.07 -0.04 2.88 2.96 1xdyA1 ASN 189 HB3 0.18 -0.01 0.02 -0.04 2.79 2.94 1xdyA1 ASN 189 HD21 0.18 0.39 -0.05 -0.04 7.03 7.51 1xdyA1 ASN 189 HD22 0.27 -0.03 -0.03 -0.04 7.74 7.90 1xdyA1 GLY 190 H 0.15 0.38 -0.54 -0.55 8.43 7.87 1xdyA1 GLY 190 HA2 -0.03 0.02 0.22 -0.51 4.01 3.72 1xdyA1 GLY 190 HA3 -0.23 0.05 0.55 -0.51 4.01 3.87 1xdyA1 ALA 191 H 0.03 0.11 -0.14 -0.55 8.40 7.85 1xdyA1 ALA 191 HA -0.15 0.05 0.17 -0.75 4.34 3.67 1xdyA1 ALA 191 HB3 -0.05 0.04 -0.23 -0.04 1.41 1.14 1xdyA1 PRO 192 HA -0.21 0.05 0.35 -0.51 4.44 4.12 1xdyA1 PRO 192 HB2 -0.33 -0.01 0.04 -0.04 2.28 1.94 1xdyA1 PRO 192 HB3 -0.17 0.04 0.09 -0.04 2.02 1.95 1xdyA1 PRO 192 HG2 -1.12 0.02 -0.01 -0.04 2.03 0.87 1xdyA1 PRO 192 HG3 -1.15 0.06 0.08 -0.04 2.03 0.98 1xdyA1 PRO 192 HD2 -1.99 0.08 0.38 -0.04 3.68 2.11 1xdyA1 PRO 192 HD3 -1.56 0.09 0.12 -0.04 3.65 2.27 1xdyA1 VAL 193 H -0.45 0.26 0.04 -0.55 8.24 7.55 1xdyA1 VAL 193 HA -0.18 0.34 0.99 -0.75 4.13 4.52 1xdyA1 VAL 193 HB -0.05 -0.07 -0.06 -0.04 2.12 1.90 1xdyA1 VAL 193 HG13 -0.05 -0.00 -0.12 -0.04 0.97 0.75 1xdyA1 VAL 193 HG23 -0.18 0.01 -0.19 -0.04 0.95 0.54 1xdyA1 ARG 194 H -0.23 0.65 0.33 -0.55 8.46 8.65 1xdyA1 ARG 194 HA -0.20 0.11 1.01 -0.75 4.34 4.50 1xdyA1 ARG 194 HB2 -0.23 0.09 -0.18 -0.04 1.90 1.54 1xdyA1 ARG 194 HB3 -0.31 0.01 -0.01 -0.04 1.80 1.45 1xdyA1 ARG 194 HG2 -0.32 0.13 -0.01 -0.04 1.67 1.43 1xdyA1 ARG 194 HG3 -0.30 0.01 -0.01 -0.04 1.67 1.34 1xdyA1 ARG 194 HD2 -0.57 -0.04 -0.15 -0.04 3.22 2.42 1xdyA1 ARG 194 HD3 -0.58 -0.13 -0.54 -0.04 3.22 1.93 1xdyA1 LEU 195 H -0.31 0.80 0.19 -0.55 8.37 8.49 1xdyA1 LEU 195 HA -0.39 0.19 0.93 -0.75 4.35 4.32 1xdyA1 LEU 195 HB2 -0.56 -0.04 -0.00 -0.04 1.64 0.99 1xdyA1 LEU 195 HB3 -0.47 -0.05 0.09 -0.04 1.64 1.18 1xdyA1 LEU 195 HG -0.46 -0.03 -0.40 -0.04 1.64 0.71 1xdyA1 LEU 195 HD13 -0.40 0.02 -0.13 -0.04 0.93 0.38 1xdyA1 LEU 195 HD23 -0.93 0.03 -0.11 -0.04 0.89 -0.16 1xdyA1 ILE 196 H -0.41 0.53 0.26 -0.55 8.25 8.08 1xdyA1 ILE 196 HA -0.43 0.11 0.73 -0.75 4.18 3.84 1xdyA1 ILE 196 HB -0.49 0.03 0.11 -0.04 1.89 1.50 1xdyA1 ILE 196 HG12 -0.84 0.04 -0.59 -0.04 1.49 0.06 1xdyA1 ILE 196 HG13 -1.74 -0.04 -0.13 -0.04 1.21 -0.74 1xdyA1 ILE 196 HG23 -0.21 -0.02 -0.17 -0.04 0.93 0.49 1xdyA1 ILE 196 HD13 -0.74 0.01 -0.02 -0.04 0.88 0.08 1xdyA1 VAL 197 H -0.40 0.28 -0.13 -0.55 8.24 7.44 1xdyA1 VAL 197 HA -0.55 0.13 0.64 -0.75 4.13 3.59 1xdyA1 VAL 197 HB -0.70 0.01 0.11 -0.04 2.12 1.49 1xdyA1 VAL 197 HG13 -1.61 -0.03 -0.03 -0.04 0.97 -0.74 1xdyA1 VAL 197 HG23 -0.46 0.02 -0.30 -0.04 0.95 0.17 1xdyA1 PRO 198 HA -0.17 0.14 0.48 -0.51 4.44 4.37 1xdyA1 PRO 198 HB2 -0.53 0.04 0.09 -0.04 2.28 1.84 1xdyA1 PRO 198 HB3 -0.42 0.05 0.10 -0.04 2.02 1.72 1xdyA1 PRO 198 HG2 -0.79 -0.04 -0.01 -0.04 2.03 1.15 1xdyA1 PRO 198 HG3 -1.76 0.11 -0.00 -0.04 2.03 0.33 1xdyA1 PRO 198 HD2 -0.35 0.04 -0.03 -0.04 3.68 3.30 1xdyA1 PRO 198 HD3 -0.41 0.22 -0.16 -0.04 3.65 3.26 1xdyA1 TRP 199 H -0.08 0.03 -0.32 -0.55 7.97 7.05 1xdyA1 TRP 199 HA 0.08 0.29 0.58 -0.75 4.62 4.82 1xdyA1 TRP 199 HB2 0.18 -0.09 0.14 -0.04 3.23 3.42 1xdyA1 TRP 199 HB3 -0.06 -0.01 0.03 -0.04 3.23 3.14 1xdyA1 TRP 199 HD1 0.16 -0.10 -0.13 -0.04 7.22 7.12 1xdyA1 TRP 199 HE1 0.30 -0.01 -0.07 -0.04 10.20 10.38 1xdyA1 TRP 199 HE3 -0.44 -0.01 -0.06 -0.04 7.59 7.05 1xdyA1 TRP 199 HZ2 0.00 -0.05 0.03 -0.04 7.44 7.38 1xdyA1 TRP 199 HZ3 -0.37 -0.05 -0.06 -0.04 7.13 6.61 1xdyA1 TRP 199 HH2 -0.14 0.18 0.09 -0.04 7.19 7.28 1xdyA1 LYS 200 H -0.55 0.40 -0.19 -0.55 8.42 7.52 1xdyA1 LYS 200 HA -0.39 0.03 0.99 -0.75 4.32 4.20 1xdyA1 LYS 200 HB2 -0.62 0.05 0.05 -0.04 1.87 1.30 1xdyA1 LYS 200 HB3 -0.49 0.06 0.14 -0.04 1.79 1.45 1xdyA1 LYS 200 HG2 -0.39 0.04 -0.16 -0.04 1.46 0.91 1xdyA1 LYS 200 HG3 -1.48 -0.21 -0.17 -0.04 1.46 -0.44 1xdyA1 LYS 200 HD2 -0.70 -0.05 -0.02 -0.04 1.69 0.88 1xdyA1 LYS 200 HD3 -0.41 0.13 0.02 -0.04 1.68 1.38 1xdyA1 LYS 200 HE2 -0.36 -0.10 -0.03 -0.04 2.99 2.47 1xdyA1 LYS 200 HE3 -0.15 -0.05 0.04 -0.04 2.99 2.78 1xdyA1 TYR 201 H -0.48 0.45 0.25 -0.55 8.29 7.95 1xdyA1 TYR 201 HA -0.21 0.32 0.51 -0.75 4.56 4.43 1xdyA1 TYR 201 HB2 -0.61 -0.03 0.12 -0.04 3.06 2.50 1xdyA1 TYR 201 HB3 -0.14 -0.24 0.15 -0.04 2.98 2.71 1xdyA1 TYR 201 HD2 -0.04 0.03 -0.11 -0.04 7.15 6.99 1xdyA1 TYR 201 HE2 0.01 0.02 -0.08 -0.04 6.85 6.75 1xdyA1 GLY 202 H -0.09 0.33 0.36 -0.55 8.43 8.48 1xdyA1 GLY 202 HA2 -0.17 0.14 0.27 -0.51 4.01 3.74 1xdyA1 GLY 202 HA3 -0.14 -0.01 0.28 -0.51 4.01 3.63 1xdyA1 PHE 203 H -0.06 -0.01 -0.24 -0.55 8.34 7.48 1xdyA1 PHE 203 HA 0.01 0.13 0.22 -0.75 4.62 4.23 1xdyA1 PHE 203 HB2 0.13 -0.01 0.06 -0.04 3.15 3.29 1xdyA1 PHE 203 HB3 -0.44 -0.05 0.06 -0.04 3.06 2.59 1xdyA1 PHE 203 HD2 -0.09 -0.07 -0.14 -0.04 7.28 6.94 1xdyA1 PHE 203 HE2 0.05 0.08 -0.05 -0.04 7.38 7.41 1xdyA1 PHE 203 HZ 0.17 -0.05 -0.02 -0.04 7.32 7.38 1xdyA1 LYS 204 H -0.53 0.43 -0.43 -0.55 8.42 7.34 1xdyA1 LYS 204 HA -0.11 0.01 0.44 -0.75 4.32 3.91 1xdyA1 LYS 204 HB2 -0.45 0.12 -0.02 -0.04 1.87 1.48 1xdyA1 LYS 204 HB3 -0.37 -0.04 0.02 -0.04 1.79 1.36 1xdyA1 LYS 204 HG2 -0.89 -0.07 -0.02 -0.04 1.46 0.44 1xdyA1 LYS 204 HG3 -0.49 0.04 -0.01 -0.04 1.46 0.96 1xdyA1 LYS 204 HD2 -0.16 -0.09 -0.05 -0.04 1.69 1.35 1xdyA1 LYS 204 HD3 -0.26 0.01 -0.13 -0.04 1.68 1.26 1xdyA1 LYS 204 HE2 -0.38 0.02 0.06 -0.04 2.99 2.65 1xdyA1 LYS 204 HE3 -0.30 -0.07 0.10 -0.04 2.99 2.69 1xdyA1 GLY 205 H -0.22 0.46 -0.28 -0.55 8.43 7.85 1xdyA1 GLY 205 HA2 -0.34 -0.03 0.26 -0.51 4.01 3.39 1xdyA1 GLY 205 HA3 -0.28 0.03 0.35 -0.51 4.01 3.60 1xdyA1 ILE 206 H -0.22 0.35 0.06 -0.55 8.25 7.89 1xdyA1 ILE 206 HA -0.20 -0.02 0.29 -0.75 4.18 3.50 1xdyA1 ILE 206 HB 0.11 0.02 -0.05 -0.04 1.89 1.93 1xdyA1 ILE 206 HG12 0.03 0.16 -0.35 -0.04 1.49 1.29 1xdyA1 ILE 206 HG13 0.08 -0.08 -0.09 -0.04 1.21 1.08 1xdyA1 ILE 206 HG23 -0.23 -0.01 -0.03 -0.04 0.93 0.61 1xdyA1 ILE 206 HD13 0.27 -0.05 -0.34 -0.04 0.88 0.72 1xdyA1 LYS 207 H -0.35 0.02 0.14 -0.55 8.42 7.68 1xdyA1 LYS 207 HA -0.24 0.19 0.89 -0.75 4.32 4.40 1xdyA1 LYS 207 HB2 -0.72 -0.13 0.09 -0.04 1.87 1.07 1xdyA1 LYS 207 HB3 -0.53 0.00 0.02 -0.04 1.79 1.24 1xdyA1 LYS 207 HG2 -0.41 0.16 -0.22 -0.04 1.46 0.95 1xdyA1 LYS 207 HG3 -0.42 0.12 -0.06 -0.04 1.46 1.05 1xdyA1 LYS 207 HD2 -0.86 -0.09 0.03 -0.04 1.69 0.73 1xdyA1 LYS 207 HD3 -1.89 -0.05 -0.09 -0.04 1.68 -0.39 1xdyA1 LYS 207 HE2 -0.22 -0.04 -0.30 -0.04 2.99 2.39 1xdyA1 LYS 207 HE3 -0.21 -0.00 -0.05 -0.04 2.99 2.69 1xdyA1 SER 208 H -0.11 0.50 0.21 -0.55 8.46 8.51 1xdyA1 SER 208 HA -0.12 0.15 0.24 -0.75 4.49 4.01 1xdyA1 SER 208 HB2 0.37 -0.11 -0.02 -0.04 3.95 4.16 1xdyA1 SER 208 HB3 0.35 0.00 0.12 -0.04 3.93 4.36 1xdyA1 ILE 209 H 0.07 0.51 0.01 -0.55 8.25 8.28 1xdyA1 ILE 209 HA 0.25 0.08 0.40 -0.75 4.18 4.16 1xdyA1 ILE 209 HB 0.17 -0.03 -0.11 -0.04 1.89 1.89 1xdyA1 ILE 209 HG12 0.07 -0.05 -0.27 -0.04 1.49 1.20 1xdyA1 ILE 209 HG13 -0.00 0.11 -0.19 -0.04 1.21 1.09 1xdyA1 ILE 209 HG23 0.28 -0.05 -0.16 -0.04 0.93 0.95 1xdyA1 ILE 209 HD13 -0.05 -0.02 -0.21 -0.04 0.88 0.56 1xdyA1 VAL 210 H 0.25 0.60 0.49 -0.55 8.24 9.02 1xdyA1 VAL 210 HA 0.22 0.25 0.94 -0.75 4.13 4.78 1xdyA1 VAL 210 HB 0.17 0.00 0.01 -0.04 2.12 2.26 1xdyA1 VAL 210 HG13 0.05 -0.03 -0.15 -0.04 0.97 0.81 1xdyA1 VAL 210 HG23 -0.27 0.00 0.11 -0.04 0.95 0.75 1xdyA1 SER 211 H 0.16 0.34 0.33 -0.55 8.46 8.74 1xdyA1 SER 211 HA 0.08 0.20 1.05 -0.75 4.49 5.06 1xdyA1 SER 211 HB2 0.04 0.03 -0.09 -0.04 3.95 3.89 1xdyA1 SER 211 HB3 0.07 -0.03 0.04 -0.04 3.93 3.97 1xdyA1 ILE 212 H 0.03 0.70 0.23 -0.55 8.25 8.67 1xdyA1 ILE 212 HA -0.18 0.28 0.96 -0.75 4.18 4.49 1xdyA1 ILE 212 HB 0.02 -0.03 0.03 -0.04 1.89 1.87 1xdyA1 ILE 212 HG12 0.07 0.02 -0.09 -0.04 1.49 1.45 1xdyA1 ILE 212 HG13 0.15 -0.05 -0.51 -0.04 1.21 0.76 1xdyA1 ILE 212 HG23 -0.21 -0.02 -0.21 -0.04 0.93 0.45 1xdyA1 ILE 212 HD13 0.16 -0.00 -0.19 -0.04 0.88 0.81 1xdyA1 LYS 213 H -0.16 0.76 0.30 -0.55 8.42 8.77 1xdyA1 LYS 213 HA -0.04 0.28 1.13 -0.75 4.32 4.94 1xdyA1 LYS 213 HB2 -0.02 -0.01 -0.16 -0.04 1.87 1.64 1xdyA1 LYS 213 HB3 -0.04 -0.01 0.06 -0.04 1.79 1.75 1xdyA1 LYS 213 HG2 -0.02 -0.02 -0.43 -0.04 1.46 0.96 1xdyA1 LYS 213 HG3 -0.01 0.00 -0.20 -0.04 1.46 1.21 1xdyA1 LYS 213 HD2 -0.01 0.01 -0.11 -0.04 1.69 1.55 1xdyA1 LYS 213 HD3 -0.01 -0.01 -0.10 -0.04 1.68 1.52 1xdyA1 LYS 213 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.89 1xdyA1 LYS 213 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1xdyA1 LEU 214 H -0.02 0.62 0.32 -0.55 8.37 8.74 1xdyA1 LEU 214 HA -0.02 0.24 0.86 -0.75 4.35 4.68 1xdyA1 LEU 214 HB2 -0.00 -0.05 -0.03 -0.04 1.64 1.51 1xdyA1 LEU 214 HB3 0.01 0.01 0.04 -0.04 1.64 1.66 1xdyA1 LEU 214 HG 0.00 0.03 -0.09 -0.04 1.64 1.54 1xdyA1 LEU 214 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.84 1xdyA1 LEU 214 HD23 -0.03 -0.02 -0.19 -0.04 0.89 0.62 1xdyA1 THR 215 H 0.06 0.56 0.31 -0.55 8.28 8.66 1xdyA1 THR 215 HA 0.02 0.14 1.05 -0.75 4.39 4.85 1xdyA1 THR 215 HB 0.01 -0.17 0.14 -0.04 4.32 4.26 1xdyA1 THR 215 HG23 -0.00 0.05 -0.27 -0.04 1.22 0.95 1xdyA1 ARG 216 H 0.03 0.10 0.20 -0.55 8.46 8.25 1xdyA1 ARG 216 HA 0.08 0.26 0.82 -0.75 4.34 4.74 1xdyA1 ARG 216 HB2 0.02 -0.04 0.08 -0.04 1.90 1.93 1xdyA1 ARG 216 HB3 0.04 0.06 0.12 -0.04 1.80 1.98 1xdyA1 ARG 216 HG2 0.02 0.08 -0.05 -0.04 1.67 1.68 1xdyA1 ARG 216 HG3 0.02 -0.13 -0.00 -0.04 1.67 1.53 1xdyA1 ARG 216 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1xdyA1 ARG 216 HD3 0.01 -0.01 0.03 -0.04 3.22 3.21 1xdyA1 GLU 217 H 0.01 -0.00 0.05 -0.55 8.60 8.11 1xdyA1 GLU 217 HA -0.02 0.23 0.88 -0.75 4.29 4.62 1xdyA1 GLU 217 HB2 -0.07 -0.03 -0.01 -0.04 2.09 1.94 1xdyA1 GLU 217 HB3 -0.13 0.07 0.02 -0.04 1.99 1.91 1xdyA1 GLU 217 HG2 -0.01 -0.08 -0.15 -0.04 2.34 2.06 1xdyA1 GLU 217 HG3 -0.04 0.02 -0.03 -0.04 2.34 2.25 1xdyA1 ARG 218 H -0.47 0.10 0.08 -0.55 8.46 7.61 1xdyA1 ARG 218 HA -1.65 0.09 0.39 -0.75 4.34 2.42 1xdyA1 ARG 218 HB2 -1.06 -0.04 0.07 -0.04 1.90 0.83 1xdyA1 ARG 218 HB3 -0.53 -0.05 0.11 -0.04 1.80 1.29 1xdyA1 ARG 218 HG2 -0.62 0.33 -0.32 -0.04 1.67 1.02 1xdyA1 ARG 218 HG3 -1.55 -0.04 -0.06 -0.04 1.67 -0.01 1xdyA1 ARG 218 HD2 -0.44 -0.03 -0.05 -0.04 3.22 2.66 1xdyA1 ARG 218 HD3 -0.86 -0.01 -0.06 -0.04 3.22 2.26 1xdyA1 PRO 219 HA -0.08 0.08 0.42 -0.51 4.44 4.35 1xdyA1 PRO 219 HB2 0.04 0.15 0.04 -0.04 2.28 2.47 1xdyA1 PRO 219 HB3 -0.00 -0.04 0.04 -0.04 2.02 1.97 1xdyA1 PRO 219 HG2 0.22 0.01 -0.07 -0.04 2.03 2.15 1xdyA1 PRO 219 HG3 0.15 0.09 -0.03 -0.04 2.03 2.20 1xdyA1 PRO 219 HD2 -0.21 0.00 0.10 -0.04 3.68 3.54 1xdyA1 PRO 219 HD3 -0.09 0.16 0.15 -0.04 3.65 3.83 1xdyA1 PRO 220 HA -0.00 0.07 0.48 -0.51 4.44 4.47 1xdyA1 PRO 220 HB2 -0.04 0.01 -0.06 -0.04 2.28 2.15 1xdyA1 PRO 220 HB3 -0.04 0.03 0.04 -0.04 2.02 2.01 1xdyA1 PRO 220 HG2 -0.02 0.04 -0.04 -0.04 2.03 1.96 1xdyA1 PRO 220 HG3 -0.04 0.04 0.00 -0.04 2.03 2.00 1xdyA1 PRO 220 HD2 -0.02 0.07 0.17 -0.04 3.68 3.87 1xdyA1 PRO 220 HD3 -0.05 0.13 0.11 -0.04 3.65 3.81 1xdyA1 THR 221 H 0.00 0.17 0.05 -0.55 8.28 7.96 1xdyA1 THR 221 HA -0.02 0.29 0.73 -0.75 4.39 4.63 1xdyA1 THR 221 HB 0.12 -0.01 0.01 -0.04 4.32 4.41 1xdyA1 THR 221 HG23 0.09 -0.17 -0.09 -0.04 1.22 1.01 1xdyA1 THR 222 H -0.28 0.69 0.29 -0.55 8.28 8.44 1xdyA1 THR 222 HA -0.35 0.08 0.38 -0.75 4.39 3.73 1xdyA1 THR 222 HB -1.19 0.06 0.24 -0.04 4.32 3.38 1xdyA1 THR 222 HG23 -0.92 0.00 -0.13 -0.04 1.22 0.14 1xdyA1 TRP 223 H -0.22 0.18 -0.09 -0.55 7.97 7.29 1xdyA1 TRP 223 HA -0.37 0.11 0.51 -0.75 4.62 4.12 1xdyA1 TRP 223 HB2 -0.70 0.03 0.03 -0.04 3.23 2.54 1xdyA1 TRP 223 HB3 -1.12 0.02 -0.05 -0.04 3.23 2.03 1xdyA1 TRP 223 HD1 -0.13 0.09 0.01 -0.04 7.22 7.15 1xdyA1 TRP 223 HE1 -0.11 0.01 -0.04 -0.04 10.20 10.01 1xdyA1 TRP 223 HE3 -0.73 -0.03 0.02 -0.04 7.59 6.82 1xdyA1 TRP 223 HZ2 -0.84 -0.01 -0.05 -0.04 7.44 6.50 1xdyA1 TRP 223 HZ3 -0.05 0.03 -0.04 -0.04 7.13 7.04 1xdyA1 TRP 223 HH2 0.06 0.04 -0.03 -0.04 7.19 7.22 1xdyA1 ASN 224 H 0.01 0.17 -0.23 -0.55 8.53 7.94 1xdyA1 ASN 224 HA 0.13 0.22 0.46 -0.75 4.76 4.81 1xdyA1 ASN 224 HB2 0.15 0.10 -0.12 -0.04 2.88 2.96 1xdyA1 ASN 224 HB3 0.09 -0.05 0.05 -0.04 2.79 2.84 1xdyA1 ASN 224 HD21 0.07 -0.08 0.08 -0.04 7.03 7.07 1xdyA1 ASN 224 HD22 0.12 0.34 0.23 -0.04 7.74 8.38 1xdyA1 LEU 225 H -0.09 0.48 -0.20 -0.55 8.37 8.02 1xdyA1 LEU 225 HA -0.04 0.05 0.54 -0.75 4.35 4.15 1xdyA1 LEU 225 HB2 -0.15 0.11 0.06 -0.04 1.64 1.63 1xdyA1 LEU 225 HB3 -0.12 0.01 -0.06 -0.04 1.64 1.43 1xdyA1 LEU 225 HG -0.06 -0.00 0.01 -0.04 1.64 1.55 1xdyA1 LEU 225 HD13 -0.04 -0.04 -0.05 -0.04 0.93 0.76 1xdyA1 LEU 225 HD23 -0.10 -0.01 -0.10 -0.04 0.89 0.64 1xdyA1 ALA 226 H -0.16 0.28 -0.13 -0.55 8.40 7.84 1xdyA1 ALA 226 HA -0.10 0.07 0.52 -0.75 4.34 4.07 1xdyA1 ALA 226 HB3 -0.29 -0.00 0.11 -0.04 1.41 1.19 1xdyA1 ALA 227 H 0.12 0.33 -0.39 -0.55 8.40 7.90 1xdyA1 ALA 227 HA 0.06 0.12 0.52 -0.75 4.34 4.29 1xdyA1 ALA 227 HB3 0.26 0.01 0.05 -0.04 1.41 1.69 1xdyA1 PRO 228 HA 0.04 0.16 0.50 -0.51 4.44 4.63 1xdyA1 PRO 228 HB2 -0.00 -0.06 0.04 -0.04 2.28 2.22 1xdyA1 PRO 228 HB3 0.01 -0.02 0.12 -0.04 2.02 2.09 1xdyA1 PRO 228 HG2 -0.00 -0.03 0.08 -0.04 2.03 2.04 1xdyA1 PRO 228 HG3 0.01 0.26 0.20 -0.04 2.03 2.46 1xdyA1 PRO 228 HD2 0.01 0.02 0.08 -0.04 3.68 3.76 1xdyA1 PRO 228 HD3 0.02 0.26 -0.28 -0.04 3.65 3.61 1xdyA1 ASP 229 H -0.03 0.07 -0.40 -0.55 8.40 7.49 1xdyA1 ASP 229 HA -0.07 0.13 0.58 -0.75 4.63 4.52 1xdyA1 ASP 229 HB2 -0.10 0.01 0.06 -0.04 2.71 2.64 1xdyA1 ASP 229 HB3 -0.05 -0.01 0.04 -0.04 2.70 2.64 1xdyA1 GLU 230 H -0.18 0.50 -0.09 -0.55 8.60 8.28 1xdyA1 GLU 230 HA -0.58 0.20 1.01 -0.75 4.29 4.18 1xdyA1 GLU 230 HB2 -0.75 0.08 0.08 -0.04 2.09 1.46 1xdyA1 GLU 230 HB3 -1.31 -0.05 0.07 -0.04 1.99 0.66 1xdyA1 GLU 230 HG2 -0.51 -0.00 -0.07 -0.04 2.34 1.72 1xdyA1 GLU 230 HG3 -0.25 -0.10 -0.16 -0.04 2.34 1.79 1xdyA1 TYR 231 H -0.12 0.48 0.07 -0.55 8.29 8.18 1xdyA1 TYR 231 HA -0.05 0.11 0.95 -0.75 4.56 4.81 1xdyA1 TYR 231 HB2 -0.11 0.09 -0.21 -0.04 3.06 2.78 1xdyA1 TYR 231 HB3 -0.54 -0.03 -0.13 -0.04 2.98 2.25 1xdyA1 TYR 231 HD2 -0.26 0.08 -0.00 -0.04 7.15 6.93 1xdyA1 TYR 231 HE2 -0.06 -0.01 -0.05 -0.04 6.85 6.69 1xdyA1 GLY 232 H 0.21 0.10 0.07 -0.55 8.43 8.26 1xdyA1 GLY 232 HA2 0.14 0.23 0.59 -0.51 4.01 4.46 1xdyA1 GLY 232 HA3 0.17 -0.08 0.33 -0.51 4.01 3.93 1xdyA1 PHE 233 H 0.25 0.11 0.17 -0.55 8.34 8.32 1xdyA1 PHE 233 HA 0.05 0.16 0.50 -0.75 4.62 4.58 1xdyA1 PHE 233 HB2 -0.06 0.05 0.09 -0.04 3.15 3.19 1xdyA1 PHE 233 HB3 -0.18 -0.09 0.13 -0.04 3.06 2.88 1xdyA1 PHE 233 HD2 -0.64 -0.02 -0.14 -0.04 7.28 6.44 1xdyA1 PHE 233 HE2 -0.07 -0.01 -0.13 -0.04 7.38 7.12 1xdyA1 PHE 233 HZ 0.20 -0.09 -0.40 -0.04 7.32 7.00 1xdyA1 TYR 234 H 0.24 -0.04 -0.01 -0.55 8.29 7.93 1xdyA1 TYR 234 HA -0.04 0.19 0.58 -0.75 4.56 4.54 1xdyA1 TYR 234 HB2 0.10 -0.08 0.13 -0.04 3.06 3.16 1xdyA1 TYR 234 HB3 0.01 0.03 -0.00 -0.04 2.98 2.97 1xdyA1 TYR 234 HD2 0.30 -0.04 0.05 -0.04 7.15 7.41 1xdyA1 TYR 234 HE2 0.32 -0.03 -0.01 -0.04 6.85 7.10 1xdyA1 ALA 235 H 0.18 -0.06 -0.15 -0.55 8.40 7.83 1xdyA1 ALA 235 HA 0.20 0.02 0.27 -0.75 4.34 4.07 1xdyA1 ALA 235 HB3 -0.01 0.06 -0.07 -0.04 1.41 1.35 1xdyA1 ASN 236 H -0.00 -0.04 -0.24 -0.55 8.53 7.71 1xdyA1 ASN 236 HA -0.09 0.17 0.53 -0.75 4.76 4.62 1xdyA1 ASN 236 HB2 -0.10 -0.07 0.01 -0.04 2.88 2.67 1xdyA1 ASN 236 HB3 0.09 0.04 -0.01 -0.04 2.79 2.87 1xdyA1 ASN 236 HD21 -0.97 0.03 -0.05 -0.04 7.03 5.99 1xdyA1 ASN 236 HD22 -0.29 -0.02 -0.04 -0.04 7.74 7.34 1xdyA1 VAL 237 H -0.21 0.75 0.39 -0.55 8.24 8.62 1xdyA1 VAL 237 HA -0.94 0.05 0.37 -0.75 4.13 2.85 1xdyA1 VAL 237 HB -0.11 -0.18 0.08 -0.04 2.12 1.86 1xdyA1 VAL 237 HG13 -0.09 0.00 -0.14 -0.04 0.97 0.70 1xdyA1 VAL 237 HG23 -0.36 0.05 -0.32 -0.04 0.95 0.28 1xdyA1 ASN 238 H -0.07 0.27 0.15 -0.55 8.53 8.33 1xdyA1 ASN 238 HA -0.23 0.04 0.80 -0.75 4.76 4.62 1xdyA1 ASN 238 HB2 -0.20 0.10 -0.27 -0.04 2.88 2.47 1xdyA1 ASN 238 HB3 -0.04 0.06 0.14 -0.04 2.79 2.91 1xdyA1 ASN 238 HD21 0.00 0.00 -0.04 -0.04 7.03 6.95 1xdyA1 ASN 238 HD22 -0.15 0.05 -0.06 -0.04 7.74 7.54 1xdyA1 PRO 239 HA -0.11 0.23 0.20 -0.51 4.44 4.26 1xdyA1 PRO 239 HB2 -0.37 -0.02 0.04 -0.04 2.28 1.90 1xdyA1 PRO 239 HB3 -0.18 0.14 0.02 -0.04 2.02 1.96 1xdyA1 PRO 239 HG2 -1.12 -0.03 -0.02 -0.04 2.03 0.81 1xdyA1 PRO 239 HG3 -0.33 0.18 -0.11 -0.04 2.03 1.72 1xdyA1 PRO 239 HD2 -0.31 -0.00 0.08 -0.04 3.68 3.41 1xdyA1 PRO 239 HD3 -0.20 0.21 -0.39 -0.04 3.65 3.22 1xdyA1 TYR 240 H -0.27 0.03 -0.41 -0.55 8.29 7.08 1xdyA1 TYR 240 HA -0.01 0.16 0.60 -0.75 4.56 4.56 1xdyA1 TYR 240 HB2 -0.04 0.00 -0.05 -0.04 3.06 2.93 1xdyA1 TYR 240 HB3 -0.02 0.01 0.08 -0.04 2.98 3.01 1xdyA1 TYR 240 HD2 -0.04 0.02 -0.04 -0.04 7.15 7.06 1xdyA1 TYR 240 HE2 -0.03 -0.00 -0.02 -0.04 6.85 6.76 1xdyA1 VAL 241 H 0.01 0.33 -0.23 -0.55 8.24 7.80 1xdyA1 VAL 241 HA 0.03 0.13 0.92 -0.75 4.13 4.46 1xdyA1 VAL 241 HB 0.02 -0.03 0.01 -0.04 2.12 2.09 1xdyA1 VAL 241 HG13 0.02 -0.02 0.08 -0.04 0.97 1.00 1xdyA1 VAL 241 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.78 1xdyA1 ASP 242 H -0.02 0.11 0.07 -0.55 8.40 8.01 1xdyA1 ASP 242 HA -0.03 0.15 0.80 -0.75 4.63 4.80 1xdyA1 ASP 242 HB2 -0.04 0.00 -0.01 -0.04 2.71 2.62 1xdyA1 ASP 242 HB3 -0.04 0.17 0.01 -0.04 2.70 2.79 1xdyA1 HIS 243 H -0.18 0.47 0.31 -0.55 8.41 8.47 1xdyA1 HIS 243 HA -0.44 0.22 0.81 -0.75 4.63 4.46 1xdyA1 HIS 243 HB2 -0.77 0.05 0.14 -0.04 3.26 2.65 1xdyA1 HIS 243 HB3 -1.45 0.15 0.25 -0.04 3.20 2.11 1xdyA1 HIS 243 HD2 -0.72 0.02 0.03 -0.04 6.97 6.25 1xdyA1 HIS 243 HE1 -0.54 0.02 -0.05 -0.04 7.75 7.13 1xdyA1 PRO 244 HA -0.16 0.04 0.32 -0.51 4.44 4.12 1xdyA1 PRO 244 HB2 -0.32 -0.02 0.00 -0.04 2.28 1.91 1xdyA1 PRO 244 HB3 -0.18 0.01 0.07 -0.04 2.02 1.88 1xdyA1 PRO 244 HG2 -0.44 0.06 0.00 -0.04 2.03 1.61 1xdyA1 PRO 244 HG3 -0.29 0.06 0.12 -0.04 2.03 1.88 1xdyA1 PRO 244 HD2 -1.59 0.06 0.27 -0.04 3.68 2.38 1xdyA1 PRO 244 HD3 -0.59 0.28 0.36 -0.04 3.65 3.66 1xdyA1 ARG 245 H 0.26 0.01 -0.61 -0.55 8.46 7.57 1xdyA1 ARG 245 HA 0.07 0.22 1.01 -0.75 4.34 4.88 1xdyA1 ARG 245 HB2 -0.03 -0.01 -0.01 -0.04 1.90 1.82 1xdyA1 ARG 245 HB3 0.31 -0.00 0.13 -0.04 1.80 2.19 1xdyA1 ARG 245 HG2 0.09 0.05 -0.07 -0.04 1.67 1.70 1xdyA1 ARG 245 HG3 0.05 -0.07 -0.28 -0.04 1.67 1.33 1xdyA1 ARG 245 HD2 0.21 -0.00 -0.01 -0.04 3.22 3.38 1xdyA1 ARG 245 HD3 0.12 -0.01 -0.04 -0.04 3.22 3.25 1xdyA1 TRP 246 H -0.20 0.69 0.09 -0.55 7.97 8.00 1xdyA1 TRP 246 HA 0.01 -0.01 0.40 -0.75 4.62 4.27 1xdyA1 TRP 246 HB2 -0.02 0.01 0.13 -0.04 3.23 3.30 1xdyA1 TRP 246 HB3 -0.04 0.22 0.08 -0.04 3.23 3.45 1xdyA1 TRP 246 HD1 -0.06 0.25 -0.30 -0.04 7.22 7.07 1xdyA1 TRP 246 HE1 -0.19 0.36 0.11 -0.04 10.20 10.45 1xdyA1 TRP 246 HE3 -0.14 0.14 -0.27 -0.04 7.59 7.28 1xdyA1 TRP 246 HZ2 -0.33 -0.02 -0.23 -0.04 7.44 6.82 1xdyA1 TRP 246 HZ3 -0.17 -0.00 -0.06 -0.04 7.13 6.86 1xdyA1 TRP 246 HH2 -0.26 -0.03 -0.07 -0.04 7.19 6.79 1xdyA1 SER 247 H 0.21 0.11 0.16 -0.55 8.46 8.39 1xdyA1 SER 247 HA 0.06 0.04 0.60 -0.75 4.49 4.43 1xdyA1 SER 247 HB2 0.06 0.02 0.14 -0.04 3.95 4.12 1xdyA1 SER 247 HB3 0.09 0.03 0.16 -0.04 3.93 4.16 1xdyA1 GLN 248 H 0.06 0.15 0.16 -0.55 8.47 8.29 1xdyA1 GLN 248 HA 0.16 0.29 0.86 -0.75 4.36 4.93 1xdyA1 GLN 248 HB2 0.05 0.13 0.05 -0.04 2.15 2.34 1xdyA1 GLN 248 HB3 0.13 -0.06 0.11 -0.04 2.02 2.16 1xdyA1 GLN 248 HG2 0.01 -0.18 0.02 -0.04 2.40 2.21 1xdyA1 GLN 248 HG3 0.04 0.15 0.09 -0.04 2.39 2.64 1xdyA1 GLN 248 HE21 -0.02 0.29 0.17 -0.04 6.97 7.36 1xdyA1 GLN 248 HE22 -0.19 -0.06 0.04 -0.04 7.69 7.45 1xdyA1 ALA 249 H 0.05 -0.00 -0.08 -0.55 8.40 7.82 1xdyA1 ALA 249 HA -0.06 0.08 0.51 -0.75 4.34 4.11 1xdyA1 ALA 249 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 1xdyA1 THR 250 H 0.06 0.16 -0.23 -0.55 8.28 7.71 1xdyA1 THR 250 HA 0.03 0.17 1.00 -0.75 4.39 4.83 1xdyA1 THR 250 HB 0.03 -0.02 -0.24 -0.04 4.32 4.05 1xdyA1 THR 250 HG23 0.04 -0.02 -0.11 -0.04 1.22 1.10 1xdyA1 GLU 251 H 0.06 0.50 0.25 -0.55 8.60 8.87 1xdyA1 GLU 251 HA 0.07 0.27 0.72 -0.75 4.29 4.60 1xdyA1 GLU 251 HB2 0.09 -0.04 -0.43 -0.04 2.09 1.66 1xdyA1 GLU 251 HB3 0.07 0.02 -0.48 -0.04 1.99 1.57 1xdyA1 GLU 251 HG2 0.08 0.17 -0.16 -0.04 2.34 2.39 1xdyA1 GLU 251 HG3 0.14 -0.04 -0.52 -0.04 2.34 1.87 1xdyA1 ARG 252 H 0.12 0.69 0.28 -0.55 8.46 9.00 1xdyA1 ARG 252 HA 0.09 0.12 0.64 -0.75 4.34 4.44 1xdyA1 ARG 252 HB2 0.13 -0.00 0.27 -0.04 1.90 2.25 1xdyA1 ARG 252 HB3 0.03 0.04 -0.08 -0.04 1.80 1.76 1xdyA1 ARG 252 HG2 0.02 0.02 0.01 -0.04 1.67 1.68 1xdyA1 ARG 252 HG3 0.05 -0.04 0.02 -0.04 1.67 1.65 1xdyA1 ARG 252 HD2 0.00 -0.04 0.00 -0.04 3.22 3.14 1xdyA1 ARG 252 HD3 0.04 0.09 0.04 -0.04 3.22 3.34 1xdyA1 PHE 253 H 0.21 0.24 0.17 -0.55 8.34 8.41 1xdyA1 PHE 253 HA 0.09 0.06 0.49 -0.75 4.62 4.50 1xdyA1 PHE 253 HB2 0.04 0.02 -0.03 -0.04 3.15 3.13 1xdyA1 PHE 253 HB3 0.02 0.01 0.09 -0.04 3.06 3.14 1xdyA1 PHE 253 HD2 0.03 -0.05 -0.22 -0.04 7.28 7.00 1xdyA1 PHE 253 HE2 0.03 -0.09 -0.24 -0.04 7.38 7.04 1xdyA1 PHE 253 HZ 0.02 0.11 -0.25 -0.04 7.32 7.15 1xdyA1 ILE 254 H -0.58 0.67 0.33 -0.55 8.25 8.12 1xdyA1 ILE 254 HA -0.33 0.09 0.71 -0.75 4.18 3.89 1xdyA1 ILE 254 HB -0.30 -0.02 0.28 -0.04 1.89 1.82 1xdyA1 ILE 254 HG12 0.01 0.12 0.13 -0.04 1.49 1.71 1xdyA1 ILE 254 HG13 -0.38 -0.04 -0.01 -0.04 1.21 0.74 1xdyA1 ILE 254 HG23 -0.43 -0.00 -0.05 -0.04 0.93 0.40 1xdyA1 ILE 254 HD13 -0.45 -0.01 -0.13 -0.04 0.88 0.24 1xdyA1 GLY 255 H -0.21 0.22 0.04 -0.55 8.43 7.94 1xdyA1 GLY 255 HA2 -0.13 0.20 0.83 -0.51 4.01 4.40 1xdyA1 GLY 255 HA3 0.09 -0.00 0.33 -0.51 4.01 3.92 1xdyA1 SER 256 H 0.04 0.14 0.16 -0.55 8.46 8.25 1xdyA1 SER 256 HA -0.05 0.06 0.71 -0.75 4.49 4.46 1xdyA1 SER 256 HB2 -0.01 -0.02 0.04 -0.04 3.95 3.91 1xdyA1 SER 256 HB3 0.00 0.02 0.11 -0.04 3.93 4.01 1xdyA1 GLY 257 H -0.05 0.09 0.08 -0.55 8.43 8.00 1xdyA1 GLY 257 HA2 -0.04 0.02 0.18 -0.51 4.01 3.66 1xdyA1 GLY 257 HA3 -0.03 0.24 0.68 -0.51 4.01 4.38 1xdyA1 ARG 264 HA 0.07 0.08 0.24 -0.75 4.34 3.98 1xdyA1 ARG 264 HB2 0.03 -0.03 0.04 -0.04 1.90 1.90 1xdyA1 ARG 264 HB3 0.03 -0.03 -0.12 -0.04 1.80 1.64 1xdyA1 ARG 264 HG2 0.03 -0.03 -0.08 -0.04 1.67 1.55 1xdyA1 ARG 264 HG3 0.04 -0.04 -0.08 -0.04 1.67 1.55 1xdyA1 ARG 264 HD2 0.04 0.01 -0.12 -0.04 3.22 3.11 1xdyA1 ARG 264 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.17 1xdyA1 GLN 265 H 0.06 0.34 0.26 -0.55 8.47 8.58 1xdyA1 GLN 265 HA 0.02 0.08 0.55 -0.75 4.36 4.25 1xdyA1 GLN 265 HB2 -0.00 0.01 0.07 -0.04 2.15 2.18 1xdyA1 GLN 265 HB3 0.01 0.10 -0.06 -0.04 2.02 2.03 1xdyA1 GLN 265 HG2 0.11 0.05 -0.09 -0.04 2.40 2.43 1xdyA1 GLN 265 HG3 0.05 0.01 -0.26 -0.04 2.39 2.15 1xdyA1 GLN 265 HE21 -0.02 -0.01 -0.14 -0.04 6.97 6.76 1xdyA1 GLN 265 HE22 0.07 -0.01 -0.19 -0.04 7.69 7.52 1xdyA1 PRO 266 HA 0.01 0.15 0.72 -0.51 4.44 4.81 1xdyA1 PRO 266 HB2 -0.01 0.10 0.04 -0.04 2.28 2.36 1xdyA1 PRO 266 HB3 0.00 -0.03 0.12 -0.04 2.02 2.06 1xdyA1 PRO 266 HG2 -0.01 0.01 0.03 -0.04 2.03 2.03 1xdyA1 PRO 266 HG3 -0.00 -0.00 0.06 -0.04 2.03 2.05 1xdyA1 PRO 266 HD2 -0.00 0.10 0.19 -0.04 3.68 3.93 1xdyA1 PRO 266 HD3 0.00 0.11 0.17 -0.04 3.65 3.90 1xdyA1 THR 267 H -0.01 0.67 0.24 -0.55 8.28 8.62 1xdyA1 THR 267 HA 0.00 0.03 0.39 -0.75 4.39 4.06 1xdyA1 THR 267 HB -0.06 -0.05 0.05 -0.04 4.32 4.23 1xdyA1 THR 267 HG23 -0.00 -0.01 -0.18 -0.04 1.22 0.98 1xdyA1 LEU 268 H -0.02 0.13 0.08 -0.55 8.37 8.01 1xdyA1 LEU 268 HA -0.05 0.17 0.76 -0.75 4.35 4.47 1xdyA1 LEU 268 HB2 -0.03 -0.08 -0.18 -0.04 1.64 1.30 1xdyA1 LEU 268 HB3 -0.03 -0.04 0.02 -0.04 1.64 1.55 1xdyA1 LEU 268 HG -0.03 0.09 -0.07 -0.04 1.64 1.59 1xdyA1 LEU 268 HD13 -0.06 0.02 -0.09 -0.04 0.93 0.76 1xdyA1 LEU 268 HD23 -0.03 0.02 -0.15 -0.04 0.89 0.69 1xdyA1 LEU 269 H -0.04 0.15 0.14 -0.55 8.37 8.07 1xdyA1 LEU 269 HA -0.19 0.13 0.48 -0.75 4.35 4.02 1xdyA1 LEU 269 HB2 -0.00 0.04 0.15 -0.04 1.64 1.79 1xdyA1 LEU 269 HB3 0.04 -0.06 0.13 -0.04 1.64 1.71 1xdyA1 LEU 269 HG -0.37 0.01 -0.09 -0.04 1.64 1.14 1xdyA1 LEU 269 HD13 -0.29 0.03 0.12 -0.04 0.93 0.75 1xdyA1 LEU 269 HD23 0.07 0.00 0.00 -0.04 0.89 0.93 1xdyA1 PHE 270 H -0.38 0.70 0.35 -0.55 8.34 8.45 1xdyA1 PHE 270 HA 0.07 0.21 0.45 -0.75 4.62 4.60 1xdyA1 PHE 270 HB2 0.04 -0.05 -0.17 -0.04 3.15 2.93 1xdyA1 PHE 270 HB3 0.11 -0.01 0.07 -0.04 3.06 3.19 1xdyA1 PHE 270 HD2 0.11 -0.01 -0.03 -0.04 7.28 7.31 1xdyA1 PHE 270 HE2 -0.11 0.00 -0.04 -0.04 7.38 7.19 1xdyA1 PHE 270 HZ -0.01 0.04 -0.05 -0.04 7.32 7.27 1xdyA1 ASN 271 H 0.00 0.42 -0.36 -0.55 8.53 8.04 1xdyA1 ASN 271 HA 0.02 0.02 0.21 -0.75 4.76 4.25 1xdyA1 ASN 271 HB2 0.06 -0.05 -0.20 -0.04 2.88 2.65 1xdyA1 ASN 271 HB3 0.29 0.18 0.08 -0.04 2.79 3.30 1xdyA1 ASN 271 HD21 0.12 -0.20 -0.31 -0.04 7.03 6.61 1xdyA1 ASN 271 HD22 0.20 0.53 0.11 -0.04 7.74 8.54 1xdyA1 GLY 272 H 0.03 0.43 -0.64 -0.55 8.43 7.71 1xdyA1 GLY 272 HA2 -0.08 -0.07 0.25 -0.51 4.01 3.60 1xdyA1 GLY 272 HA3 -0.26 0.19 0.57 -0.51 4.01 4.00 1xdyA1 TYR 273 H 0.17 0.53 -0.28 -0.55 8.29 8.17 1xdyA1 TYR 273 HA 0.05 0.24 0.94 -0.75 4.56 5.03 1xdyA1 TYR 273 HB2 0.01 0.05 0.05 -0.04 3.06 3.13 1xdyA1 TYR 273 HB3 -0.04 -0.09 0.15 -0.04 2.98 2.96 1xdyA1 TYR 273 HD2 0.12 0.10 -0.11 -0.04 7.15 7.22 1xdyA1 TYR 273 HE2 0.10 0.11 -0.02 -0.04 6.85 7.00 1xdyA1 ALA 274 H 0.13 0.23 -0.28 -0.55 8.40 7.93 1xdyA1 ALA 274 HA 0.05 0.05 0.38 -0.75 4.34 4.06 1xdyA1 ALA 274 HB3 0.24 0.04 -0.01 -0.04 1.41 1.65 1xdyA1 ASP 275 H 0.03 0.20 -0.20 -0.55 8.40 7.89 1xdyA1 ASP 275 HA -0.01 0.11 0.52 -0.75 4.63 4.49 1xdyA1 ASP 275 HB2 0.00 0.04 0.10 -0.04 2.71 2.82 1xdyA1 ASP 275 HB3 0.01 -0.01 0.05 -0.04 2.70 2.72 1xdyA1 GLN 276 H -0.01 0.30 -0.45 -0.55 8.47 7.76 1xdyA1 GLN 276 HA 0.02 0.19 0.85 -0.75 4.36 4.67 1xdyA1 GLN 276 HB2 0.06 0.10 0.10 -0.04 2.15 2.37 1xdyA1 GLN 276 HB3 0.17 -0.00 0.09 -0.04 2.02 2.24 1xdyA1 GLN 276 HG2 0.09 0.02 -0.11 -0.04 2.40 2.36 1xdyA1 GLN 276 HG3 0.14 -0.09 -0.05 -0.04 2.39 2.36 1xdyA1 GLN 276 HE21 0.43 0.09 0.00 -0.04 6.97 7.46 1xdyA1 GLN 276 HE22 0.26 -0.03 0.01 -0.04 7.69 7.89 1xdyA1 VAL 277 H -0.28 0.22 -0.01 -0.55 8.24 7.63 1xdyA1 VAL 277 HA -0.42 0.22 1.00 -0.75 4.13 4.17 1xdyA1 VAL 277 HB -0.96 0.07 0.01 -0.04 2.12 1.20 1xdyA1 VAL 277 HG13 -1.49 -0.01 -0.04 -0.04 0.97 -0.61 1xdyA1 VAL 277 HG23 -1.65 -0.00 -0.14 -0.04 0.95 -0.88 1xdyA1 ALA 278 H -0.31 0.68 0.20 -0.55 8.40 8.43 1xdyA1 ALA 278 HA -0.30 0.01 0.39 -0.75 4.34 3.69 1xdyA1 ALA 278 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.45 1xdyA1 SER 279 H -0.15 0.14 -0.40 -0.55 8.46 7.50 1xdyA1 SER 279 HA -0.08 0.02 0.33 -0.75 4.49 4.01 1xdyA1 SER 279 HB2 -0.08 0.00 0.03 -0.04 3.95 3.86 1xdyA1 SER 279 HB3 -0.12 0.04 -0.05 -0.04 3.93 3.76 1xdyA1 LEU 280 H -0.33 0.31 -0.30 -0.55 8.37 7.50 1xdyA1 LEU 280 HA -0.27 0.04 0.32 -0.75 4.35 3.69 1xdyA1 LEU 280 HB2 -1.04 0.13 0.07 -0.04 1.64 0.76 1xdyA1 LEU 280 HB3 -0.73 -0.08 0.02 -0.04 1.64 0.82 1xdyA1 LEU 280 HG -0.25 -0.01 0.07 -0.04 1.64 1.41 1xdyA1 LEU 280 HD13 -0.22 -0.02 -0.02 -0.04 0.93 0.64 1xdyA1 LEU 280 HD23 -0.12 -0.01 -0.06 -0.04 0.89 0.66 1xdyA1 TYR 281 H -0.15 0.41 -0.29 -0.55 8.29 7.71 1xdyA1 TYR 281 HA -0.04 0.25 1.08 -0.75 4.56 5.10 1xdyA1 TYR 281 HB2 0.07 -0.01 0.02 -0.04 3.06 3.09 1xdyA1 TYR 281 HB3 0.02 -0.00 0.08 -0.04 2.98 3.04 1xdyA1 TYR 281 HD2 -0.26 0.03 -0.07 -0.04 7.15 6.80 1xdyA1 TYR 281 HE2 -0.05 -0.04 -0.06 -0.04 6.85 6.66 1xdyA1 ARG 282 H 0.00 0.34 0.03 -0.55 8.46 8.28 1xdyA1 ARG 282 HA 0.06 -0.05 0.47 -0.75 4.34 4.07 1xdyA1 ARG 282 HB2 -0.01 0.11 0.13 -0.04 1.90 2.10 1xdyA1 ARG 282 HB3 0.00 -0.00 -0.05 -0.04 1.80 1.71 1xdyA1 ARG 282 HG2 0.03 -0.05 0.06 -0.04 1.67 1.67 1xdyA1 ARG 282 HG3 0.04 -0.01 -0.01 -0.04 1.67 1.65 1xdyA1 ARG 282 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 1xdyA1 ARG 282 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 1xdyA1 GLY 283 H 0.03 0.09 0.21 -0.55 8.43 8.21 1xdyA1 GLY 283 HA2 0.02 -0.05 0.35 -0.51 4.01 3.83 1xdyA1 GLY 283 HA3 0.01 0.06 0.43 -0.51 4.01 4.00 1xdyA1 LEU 284 H 0.04 0.39 -0.22 -0.55 8.37 8.04 1xdyA1 LEU 284 HA 0.02 0.10 0.86 -0.75 4.35 4.57 1xdyA1 LEU 284 HB2 0.04 0.14 -0.00 -0.04 1.64 1.78 1xdyA1 LEU 284 HB3 0.02 -0.13 0.05 -0.04 1.64 1.55 1xdyA1 LEU 284 HG 0.01 0.18 -0.38 -0.04 1.64 1.41 1xdyA1 LEU 284 HD13 0.00 -0.00 0.00 -0.04 0.93 0.89 1xdyA1 LEU 284 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 1xdyA1 ASP 285 H 0.03 0.06 0.08 -0.55 8.40 8.01 1xdyA1 ASP 285 HA 0.02 0.22 0.79 -0.75 4.63 4.90 1xdyA1 ASP 285 HB2 0.03 0.01 0.07 -0.04 2.71 2.78 1xdyA1 ASP 285 HB3 0.05 0.00 0.18 -0.04 2.70 2.89 1xdyA1 LEU 286 H 0.06 0.31 0.06 -0.55 8.37 8.25 1xdyA1 LEU 286 HA 0.20 0.06 0.16 -0.75 4.35 4.02 1xdyA1 LEU 286 HB2 0.21 -0.11 0.14 -0.04 1.64 1.84 1xdyA1 LEU 286 HB3 -0.03 0.46 0.36 -0.04 1.64 2.39 1xdyA1 LEU 286 HG 0.04 0.01 -0.05 -0.04 1.64 1.59 1xdyA1 LEU 286 HD13 0.02 0.03 -0.24 -0.04 0.93 0.70 1xdyA1 LEU 286 HD23 0.07 -0.01 0.01 -0.04 0.89 0.93