============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. HIS 34 0.900 22.570 23.783 108.861 -99.200 -91.000 HIS 52 0.900 19.486 21.192 91.975 -99.200 -91.000 HIS 62 0.900 35.611 17.079 95.326 -99.200 -91.000 HIS 88 0.900 39.086 23.029 115.866 -99.200 -91.000 TRP 95 1.040 40.344 32.320 110.096 -99.200 -91.000 TRP6 95 1.020 41.753 34.049 109.333 -99.200 -91.000 HIS 104 0.900 33.610 39.212 99.066 -99.200 -91.000 PHE 109 1.000 45.671 34.659 96.629 -99.200 -91.000 TYR 123 0.840 38.838 42.981 97.996 -99.200 -91.000 TYR 127 0.840 35.317 40.337 95.655 -99.200 -91.000 PHE 131 1.000 40.885 43.501 103.123 -99.200 -91.000 TRP 132 1.040 42.860 48.133 104.637 -99.200 -91.000 TRP6 132 1.020 42.102 46.877 106.483 -99.200 -91.000 PHE 145 1.000 40.123 42.048 108.697 -99.200 -91.000 TYR 154 0.840 56.982 44.957 127.144 -99.200 -91.000 TRP 156 1.040 52.280 44.178 130.017 -99.200 -91.000 TRP6 156 1.020 52.295 45.504 128.059 -99.200 -91.000 HIS 161 0.900 48.467 56.649 127.173 -99.200 -91.000 HIS 181 0.900 50.785 48.795 136.465 -99.200 -91.000 PHE 200 1.000 38.627 48.662 125.011 -99.200 -91.000 PHE 216 1.000 47.031 52.490 110.391 -99.200 -91.000 PHE 217 1.000 48.364 55.074 105.917 -99.200 -91.000 PHE 231 1.000 50.416 39.211 113.394 -99.200 -91.000 TRP 236 1.040 49.192 49.412 105.984 -99.200 -91.000 TRP6 236 1.020 47.575 50.431 104.571 -99.200 -91.000 PHE 274 1.000 51.060 26.228 102.882 -99.200 -91.000 PHE 275 1.000 50.565 27.339 107.977 -99.200 -91.000 PHE 285 1.000 43.499 38.377 100.328 -99.200 -91.000 PHE 319 1.000 51.214 33.156 111.383 -99.200 -91.000 PHE 321 1.000 52.546 36.257 117.693 -99.200 -91.000 PHE 326 1.000 61.824 47.744 116.141 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xdsA1 LEU 10 HA 0.00 -0.06 0.15 -0.75 4.35 3.69 1xdsA1 LEU 10 HB2 0.00 -0.00 -0.07 -0.04 1.64 1.52 1xdsA1 LEU 10 HB3 0.00 -0.06 -0.01 -0.04 1.64 1.54 1xdsA1 LEU 10 HG 0.00 0.01 0.00 -0.04 1.64 1.61 1xdsA1 LEU 10 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.88 1xdsA1 LEU 10 HD23 0.00 -0.00 0.03 -0.04 0.89 0.88 1xdsA1 GLU 11 H 0.00 0.09 0.05 -0.55 8.60 8.20 1xdsA1 GLU 11 HA 0.00 0.22 0.74 -0.75 4.29 4.50 1xdsA1 GLU 11 HB2 0.00 -0.02 0.03 -0.04 2.09 2.06 1xdsA1 GLU 11 HB3 0.00 -0.06 0.09 -0.04 1.99 1.98 1xdsA1 GLU 11 HG2 0.00 -0.02 -0.10 -0.04 2.34 2.19 1xdsA1 GLU 11 HG3 0.00 0.08 0.01 -0.04 2.34 2.40 1xdsA1 PRO 12 HA 0.00 -0.04 0.54 -0.51 4.44 4.43 1xdsA1 PRO 12 HB2 0.00 0.01 0.08 -0.04 2.28 2.33 1xdsA1 PRO 12 HB3 0.00 -0.00 0.05 -0.04 2.02 2.02 1xdsA1 PRO 12 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 1xdsA1 PRO 12 HG3 0.00 0.06 0.05 -0.04 2.03 2.10 1xdsA1 PRO 12 HD2 0.00 0.06 0.25 -0.04 3.68 3.95 1xdsA1 PRO 12 HD3 0.00 0.41 0.20 -0.04 3.65 4.22 1xdsA1 THR 13 H -0.00 0.07 0.20 -0.55 8.28 8.00 1xdsA1 THR 13 HA -0.00 0.22 0.60 -0.75 4.39 4.45 1xdsA1 THR 13 HB -0.00 -0.00 0.22 -0.04 4.32 4.49 1xdsA1 THR 13 HG23 -0.00 0.05 0.11 -0.04 1.22 1.33 1xdsA1 ASP 14 H -0.00 0.19 0.18 -0.55 8.40 8.23 1xdsA1 ASP 14 HA -0.00 0.16 0.46 -0.75 4.63 4.49 1xdsA1 ASP 14 HB2 -0.00 -0.04 0.16 -0.04 2.71 2.79 1xdsA1 ASP 14 HB3 -0.00 0.05 0.01 -0.04 2.70 2.72 1xdsA1 GLN 15 H -0.00 0.10 -0.05 -0.55 8.47 7.97 1xdsA1 GLN 15 HA -0.00 0.11 0.36 -0.75 4.36 4.07 1xdsA1 GLN 15 HB2 -0.00 -0.02 0.12 -0.04 2.15 2.20 1xdsA1 GLN 15 HB3 -0.00 0.04 -0.03 -0.04 2.02 1.98 1xdsA1 GLN 15 HG2 -0.00 0.02 0.07 -0.04 2.40 2.45 1xdsA1 GLN 15 HG3 -0.00 0.04 0.03 -0.04 2.39 2.41 1xdsA1 GLN 15 HE21 -0.01 0.04 -0.07 -0.04 6.97 6.89 1xdsA1 GLN 15 HE22 -0.01 -0.08 -0.09 -0.04 7.69 7.48 1xdsA1 ASP 16 H -0.00 0.15 -0.51 -0.55 8.40 7.49 1xdsA1 ASP 16 HA -0.00 0.09 0.41 -0.75 4.63 4.38 1xdsA1 ASP 16 HB2 0.00 0.15 -0.03 -0.04 2.71 2.79 1xdsA1 ASP 16 HB3 -0.00 0.05 0.04 -0.04 2.70 2.75 1xdsA1 LEU 17 H -0.00 0.31 -0.18 -0.55 8.37 7.95 1xdsA1 LEU 17 HA 0.00 0.09 0.66 -0.75 4.35 4.35 1xdsA1 LEU 17 HB2 0.00 0.05 0.09 -0.04 1.64 1.74 1xdsA1 LEU 17 HB3 0.00 0.13 0.15 -0.04 1.64 1.88 1xdsA1 LEU 17 HG 0.00 -0.02 -0.20 -0.04 1.64 1.38 1xdsA1 LEU 17 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 1xdsA1 LEU 17 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 1xdsA1 ASP 18 H -0.00 0.46 -0.06 -0.55 8.40 8.25 1xdsA1 ASP 18 HA 0.00 0.05 0.41 -0.75 4.63 4.33 1xdsA1 ASP 18 HB2 -0.00 0.02 0.10 -0.04 2.71 2.79 1xdsA1 ASP 18 HB3 -0.00 0.16 0.12 -0.04 2.70 2.94 1xdsA1 VAL 19 H -0.00 0.31 -0.31 -0.55 8.24 7.68 1xdsA1 VAL 19 HA -0.01 0.08 0.33 -0.75 4.13 3.78 1xdsA1 VAL 19 HB -0.00 0.07 0.14 -0.04 2.12 2.29 1xdsA1 VAL 19 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 1xdsA1 VAL 19 HG23 -0.01 0.07 0.05 -0.04 0.95 1.02 1xdsA1 LEU 20 H 0.00 0.41 -0.17 -0.55 8.37 8.07 1xdsA1 LEU 20 HA 0.00 -0.06 0.44 -0.75 4.35 3.99 1xdsA1 LEU 20 HB2 0.00 0.05 0.16 -0.04 1.64 1.82 1xdsA1 LEU 20 HB3 0.00 0.11 0.17 -0.04 1.64 1.88 1xdsA1 LEU 20 HG 0.01 -0.02 -0.13 -0.04 1.64 1.46 1xdsA1 LEU 20 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1xdsA1 LEU 20 HD23 0.01 0.00 -0.01 -0.04 0.89 0.84 1xdsA1 LEU 21 H 0.00 0.43 -0.33 -0.55 8.37 7.93 1xdsA1 LEU 21 HA 0.01 0.06 0.28 -0.75 4.35 3.95 1xdsA1 LEU 21 HB2 0.01 0.09 0.11 -0.04 1.64 1.80 1xdsA1 LEU 21 HB3 0.01 -0.02 -0.04 -0.04 1.64 1.55 1xdsA1 LEU 21 HG 0.01 0.05 0.01 -0.04 1.64 1.66 1xdsA1 LEU 21 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 1xdsA1 LEU 21 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1xdsA1 LYS 22 H 0.01 0.38 -0.10 -0.55 8.42 8.16 1xdsA1 LYS 22 HA 0.02 0.10 0.60 -0.75 4.32 4.28 1xdsA1 LYS 22 HB2 -0.00 0.07 0.09 -0.04 1.87 1.98 1xdsA1 LYS 22 HB3 -0.00 -0.01 0.06 -0.04 1.79 1.80 1xdsA1 LYS 22 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.37 1xdsA1 LYS 22 HG3 0.00 0.06 0.07 -0.04 1.46 1.55 1xdsA1 LYS 22 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 1xdsA1 LYS 22 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 1xdsA1 LYS 22 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1xdsA1 LYS 22 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.92 1xdsA1 ASN 23 H 0.01 0.23 -0.26 -0.55 8.53 7.96 1xdsA1 ASN 23 HA 0.00 0.20 0.87 -0.75 4.76 5.08 1xdsA1 ASN 23 HB2 -0.01 -0.02 -0.06 -0.04 2.88 2.75 1xdsA1 ASN 23 HB3 -0.01 0.12 0.25 -0.04 2.79 3.11 1xdsA1 ASN 23 HD21 -0.06 -0.02 -0.02 -0.04 7.03 6.89 1xdsA1 ASN 23 HD22 -0.03 -0.03 0.00 -0.04 7.74 7.64 1xdsA1 LEU 24 H 0.00 0.30 0.18 -0.55 8.37 8.30 1xdsA1 LEU 24 HA 0.01 0.07 0.12 -0.75 4.35 3.80 1xdsA1 LEU 24 HB2 0.01 -0.02 0.10 -0.04 1.64 1.68 1xdsA1 LEU 24 HB3 0.01 0.02 0.05 -0.04 1.64 1.68 1xdsA1 LEU 24 HG 0.00 -0.01 0.01 -0.04 1.64 1.60 1xdsA1 LEU 24 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1xdsA1 LEU 24 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1xdsA1 GLY 25 H 0.01 0.41 -0.09 -0.55 8.43 8.21 1xdsA1 GLY 25 HA2 0.01 0.11 0.73 -0.51 4.01 4.35 1xdsA1 GLY 25 HA3 0.01 -0.00 0.32 -0.51 4.01 3.83 1xdsA1 ASN 26 H 0.02 0.32 -0.40 -0.55 8.53 7.92 1xdsA1 ASN 26 HA 0.02 -0.02 0.46 -0.75 4.76 4.47 1xdsA1 ASN 26 HB2 0.03 0.03 -0.34 -0.04 2.88 2.55 1xdsA1 ASN 26 HB3 0.03 0.18 0.00 -0.04 2.79 2.96 1xdsA1 ASN 26 HD21 0.12 -0.12 0.07 -0.04 7.03 7.06 1xdsA1 ASN 26 HD22 0.05 0.46 0.11 -0.04 7.74 8.31 1xdsA1 LEU 27 H 0.01 0.21 0.27 -0.55 8.37 8.31 1xdsA1 LEU 27 HA 0.01 0.19 0.71 -0.75 4.35 4.52 1xdsA1 LEU 27 HB2 0.01 0.07 0.09 -0.04 1.64 1.77 1xdsA1 LEU 27 HB3 0.01 -0.04 0.02 -0.04 1.64 1.59 1xdsA1 LEU 27 HG 0.01 -0.00 0.06 -0.04 1.64 1.67 1xdsA1 LEU 27 HD13 0.02 0.01 -0.00 -0.04 0.93 0.92 1xdsA1 LEU 27 HD23 0.01 -0.01 0.00 -0.04 0.89 0.86 1xdsA1 VAL 28 H 0.01 0.02 -0.01 -0.55 8.24 7.70 1xdsA1 VAL 28 HA -0.04 0.12 0.48 -0.75 4.13 3.94 1xdsA1 VAL 28 HB -0.02 -0.04 0.11 -0.04 2.12 2.13 1xdsA1 VAL 28 HG13 -0.25 0.01 -0.11 -0.04 0.97 0.58 1xdsA1 VAL 28 HG23 -0.02 -0.01 0.05 -0.04 0.95 0.93 1xdsA1 THR 29 H 0.05 0.03 -0.08 -0.55 8.28 7.74 1xdsA1 THR 29 HA 0.14 0.02 0.39 -0.75 4.39 4.18 1xdsA1 THR 29 HB 0.08 0.12 0.04 -0.04 4.32 4.53 1xdsA1 THR 29 HG23 0.11 -0.01 -0.11 -0.04 1.22 1.17 1xdsA1 PRO 30 HA 0.04 0.01 0.39 -0.51 4.44 4.37 1xdsA1 PRO 30 HB2 0.03 0.03 0.06 -0.04 2.28 2.36 1xdsA1 PRO 30 HB3 0.03 -0.01 0.05 -0.04 2.02 2.05 1xdsA1 PRO 30 HG2 0.02 0.11 -0.02 -0.04 2.03 2.10 1xdsA1 PRO 30 HG3 0.02 0.12 0.07 -0.04 2.03 2.19 1xdsA1 PRO 30 HD2 0.03 -0.17 -0.47 -0.04 3.68 3.02 1xdsA1 PRO 30 HD3 0.04 0.13 -0.02 -0.04 3.65 3.76 1xdsA1 ALA 32 HA 0.00 -0.14 0.32 -0.75 4.34 3.77 1xdsA1 ALA 32 HB3 0.00 0.01 0.06 -0.04 1.41 1.45 1xdsA1 LEU 33 H 0.05 0.64 -0.73 -0.55 8.37 7.78 1xdsA1 LEU 33 HA 0.05 -0.02 0.46 -0.75 4.35 4.09 1xdsA1 LEU 33 HB2 0.05 0.13 0.09 -0.04 1.64 1.87 1xdsA1 LEU 33 HB3 0.05 -0.02 -0.07 -0.04 1.64 1.55 1xdsA1 LEU 33 HG 0.04 -0.00 -0.07 -0.04 1.64 1.56 1xdsA1 LEU 33 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.85 1xdsA1 LEU 33 HD23 0.06 0.02 -0.14 -0.04 0.89 0.79 1xdsA1 ARG 34 H 0.05 0.54 0.31 -0.55 8.46 8.80 1xdsA1 ARG 34 HA 0.06 0.09 0.44 -0.75 4.34 4.18 1xdsA1 ARG 34 HB2 0.05 -0.01 0.09 -0.04 1.90 1.99 1xdsA1 ARG 34 HB3 0.06 -0.03 0.02 -0.04 1.80 1.81 1xdsA1 ARG 34 HG2 0.09 0.13 0.14 -0.04 1.67 1.99 1xdsA1 ARG 34 HG3 0.07 0.05 0.12 -0.04 1.67 1.87 1xdsA1 ARG 34 HD2 0.06 0.02 0.01 -0.04 3.22 3.27 1xdsA1 ARG 34 HD3 0.08 -0.03 -0.01 -0.04 3.22 3.22 1xdsA1 VAL 35 H 0.03 0.20 -0.15 -0.55 8.24 7.78 1xdsA1 VAL 35 HA 0.03 0.02 0.53 -0.75 4.13 3.96 1xdsA1 VAL 35 HB 0.02 0.12 0.09 -0.04 2.12 2.31 1xdsA1 VAL 35 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.84 1xdsA1 VAL 35 HG23 0.02 0.01 0.02 -0.04 0.95 0.96 1xdsA1 ALA 36 H 0.04 0.53 -0.34 -0.55 8.40 8.08 1xdsA1 ALA 36 HA 0.03 -0.03 0.32 -0.75 4.34 3.91 1xdsA1 ALA 36 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 1xdsA1 ALA 37 H 0.05 0.68 -0.08 -0.55 8.40 8.50 1xdsA1 ALA 37 HA 0.05 -0.03 0.52 -0.75 4.34 4.13 1xdsA1 ALA 37 HB3 0.06 0.10 0.08 -0.04 1.41 1.61 1xdsA1 THR 38 H 0.04 0.42 -0.39 -0.55 8.28 7.81 1xdsA1 THR 38 HA 0.03 -0.00 0.30 -0.75 4.39 3.97 1xdsA1 THR 38 HB 0.03 0.14 0.19 -0.04 4.32 4.63 1xdsA1 THR 38 HG23 0.02 -0.03 -0.02 -0.04 1.22 1.15 1xdsA1 LEU 39 H 0.03 0.52 -0.01 -0.55 8.37 8.37 1xdsA1 LEU 39 HA 0.01 0.13 0.58 -0.75 4.35 4.32 1xdsA1 LEU 39 HB2 0.01 -0.03 0.03 -0.04 1.64 1.61 1xdsA1 LEU 39 HB3 -0.04 -0.04 0.07 -0.04 1.64 1.60 1xdsA1 LEU 39 HG 0.01 0.08 0.07 -0.04 1.64 1.76 1xdsA1 LEU 39 HD13 0.00 -0.04 -0.08 -0.04 0.93 0.77 1xdsA1 LEU 39 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 1xdsA1 ARG 40 H 0.06 0.27 -0.77 -0.55 8.46 7.47 1xdsA1 ARG 40 HA 0.08 0.09 0.29 -0.75 4.34 4.05 1xdsA1 ARG 40 HB2 0.27 0.16 -0.07 -0.04 1.90 2.22 1xdsA1 ARG 40 HB3 0.10 -0.17 0.16 -0.04 1.80 1.85 1xdsA1 ARG 40 HG2 0.05 0.02 0.02 -0.04 1.67 1.72 1xdsA1 ARG 40 HG3 0.07 0.19 -0.25 -0.04 1.67 1.64 1xdsA1 ARG 40 HD2 0.10 0.02 -0.07 -0.04 3.22 3.24 1xdsA1 ARG 40 HD3 0.03 -0.08 -0.01 -0.04 3.22 3.11 1xdsA1 LEU 41 H 0.06 0.51 -0.10 -0.55 8.37 8.30 1xdsA1 LEU 41 HA 0.06 0.09 0.09 -0.75 4.35 3.84 1xdsA1 LEU 41 HB2 0.04 0.13 0.10 -0.04 1.64 1.87 1xdsA1 LEU 41 HB3 0.04 0.01 -0.11 -0.04 1.64 1.54 1xdsA1 LEU 41 HG 0.02 -0.03 -0.09 -0.04 1.64 1.49 1xdsA1 LEU 41 HD13 -0.03 0.00 -0.12 -0.04 0.93 0.75 1xdsA1 LEU 41 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 1xdsA1 VAL 42 H 0.06 0.17 -0.17 -0.55 8.24 7.75 1xdsA1 VAL 42 HA 0.05 0.09 0.39 -0.75 4.13 3.90 1xdsA1 VAL 42 HB 0.05 0.05 -0.12 -0.04 2.12 2.06 1xdsA1 VAL 42 HG13 0.04 -0.00 -0.20 -0.04 0.97 0.77 1xdsA1 VAL 42 HG23 0.04 0.05 0.00 -0.04 0.95 1.00 1xdsA1 ASP 43 H 0.06 0.19 -0.23 -0.55 8.40 7.88 1xdsA1 ASP 43 HA 0.00 -0.01 0.42 -0.75 4.63 4.30 1xdsA1 ASP 43 HB2 -0.01 0.23 0.11 -0.04 2.71 3.00 1xdsA1 ASP 43 HB3 -0.08 -0.00 0.03 -0.04 2.70 2.61 1xdsA1 HIS 44 H 0.16 0.47 -0.25 -0.55 8.41 8.24 1xdsA1 HIS 44 HA 0.01 0.03 0.45 -0.75 4.63 4.37 1xdsA1 HIS 44 HB2 0.01 0.14 0.08 -0.04 3.26 3.45 1xdsA1 HIS 44 HB3 0.01 -0.11 -0.04 -0.04 3.20 3.02 1xdsA1 HIS 44 HD2 0.01 -0.09 -0.01 -0.04 6.97 6.82 1xdsA1 HIS 44 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 1xdsA1 LEU 45 H 0.09 0.43 -0.11 -0.55 8.37 8.24 1xdsA1 LEU 45 HA 0.05 0.16 0.57 -0.75 4.35 4.37 1xdsA1 LEU 45 HB2 0.04 0.08 0.16 -0.04 1.64 1.87 1xdsA1 LEU 45 HB3 0.03 0.08 0.07 -0.04 1.64 1.77 1xdsA1 LEU 45 HG 0.05 0.05 -0.00 -0.04 1.64 1.71 1xdsA1 LEU 45 HD13 0.03 -0.06 -0.24 -0.04 0.93 0.63 1xdsA1 LEU 45 HD23 0.03 0.07 -0.11 -0.04 0.89 0.84 1xdsA1 LEU 46 H 0.02 0.38 -0.17 -0.55 8.37 8.06 1xdsA1 LEU 46 HA 0.01 0.08 0.49 -0.75 4.35 4.18 1xdsA1 LEU 46 HB2 0.00 0.05 0.15 -0.04 1.64 1.80 1xdsA1 LEU 46 HB3 0.00 -0.05 0.04 -0.04 1.64 1.59 1xdsA1 LEU 46 HG 0.02 0.14 0.06 -0.04 1.64 1.81 1xdsA1 LEU 46 HD13 0.02 -0.04 -0.05 -0.04 0.93 0.82 1xdsA1 LEU 46 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 1xdsA1 ALA 47 H -0.01 0.31 -0.33 -0.55 8.40 7.83 1xdsA1 ALA 47 HA -0.01 0.09 0.58 -0.75 4.34 4.25 1xdsA1 ALA 47 HB3 -0.05 -0.01 0.13 -0.04 1.41 1.43 1xdsA1 GLY 48 H 0.01 0.34 -0.58 -0.55 8.43 7.66 1xdsA1 GLY 48 HA2 0.01 0.01 0.15 -0.51 4.01 3.68 1xdsA1 GLY 48 HA3 0.01 0.10 0.71 -0.51 4.01 4.33 1xdsA1 ALA 49 H 0.04 0.43 0.03 -0.55 8.40 8.36 1xdsA1 ALA 49 HA 0.03 -0.15 0.39 -0.75 4.34 3.86 1xdsA1 ALA 49 HB3 0.06 -0.01 -0.10 -0.04 1.41 1.32 1xdsA1 ASP 50 H 0.02 -0.11 0.30 -0.55 8.40 8.06 1xdsA1 ASP 50 HA 0.01 0.36 0.94 -0.75 4.63 5.19 1xdsA1 ASP 50 HB2 0.01 0.11 0.13 -0.04 2.71 2.91 1xdsA1 ASP 50 HB3 0.01 -0.11 0.03 -0.04 2.70 2.58 1xdsA1 THR 51 H 0.01 -0.06 0.18 -0.55 8.28 7.85 1xdsA1 THR 51 HA 0.00 0.27 0.84 -0.75 4.39 4.75 1xdsA1 THR 51 HB -0.00 -0.11 0.18 -0.04 4.32 4.35 1xdsA1 THR 51 HG23 0.00 0.05 0.01 -0.04 1.22 1.25 1xdsA1 LEU 52 H -0.00 0.19 0.17 -0.55 8.37 8.17 1xdsA1 LEU 52 HA -0.01 0.19 0.54 -0.75 4.35 4.31 1xdsA1 LEU 52 HB2 -0.01 0.08 0.11 -0.04 1.64 1.78 1xdsA1 LEU 52 HB3 -0.01 -0.06 0.15 -0.04 1.64 1.68 1xdsA1 LEU 52 HG -0.03 -0.03 -0.23 -0.04 1.64 1.32 1xdsA1 LEU 52 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 1xdsA1 LEU 52 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.81 1xdsA1 ALA 53 H -0.01 0.09 -0.00 -0.55 8.40 7.93 1xdsA1 ALA 53 HA -0.02 0.10 0.36 -0.75 4.34 4.02 1xdsA1 ALA 53 HB3 -0.01 0.02 0.06 -0.04 1.41 1.45 1xdsA1 GLY 54 H -0.00 0.02 -0.25 -0.55 8.43 7.65 1xdsA1 GLY 54 HA2 0.00 0.10 0.41 -0.51 4.01 4.01 1xdsA1 GLY 54 HA3 0.01 0.04 0.24 -0.51 4.01 3.80 1xdsA1 LEU 55 H -0.00 0.31 -0.26 -0.55 8.37 7.88 1xdsA1 LEU 55 HA -0.03 0.08 0.42 -0.75 4.35 4.07 1xdsA1 LEU 55 HB2 -0.01 0.10 0.14 -0.04 1.64 1.84 1xdsA1 LEU 55 HB3 -0.03 -0.01 -0.10 -0.04 1.64 1.47 1xdsA1 LEU 55 HG 0.02 0.07 -0.09 -0.04 1.64 1.59 1xdsA1 LEU 55 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.77 1xdsA1 LEU 55 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.81 1xdsA1 ALA 56 H -0.03 0.42 -0.29 -0.55 8.40 7.96 1xdsA1 ALA 56 HA -0.04 -0.01 0.19 -0.75 4.34 3.72 1xdsA1 ALA 56 HB3 -0.03 0.06 0.06 -0.04 1.41 1.45 1xdsA1 ASP 57 H -0.02 0.36 -0.15 -0.55 8.40 8.04 1xdsA1 ASP 57 HA -0.01 0.05 0.58 -0.75 4.63 4.49 1xdsA1 ASP 57 HB2 -0.01 -0.04 0.11 -0.04 2.71 2.74 1xdsA1 ASP 57 HB3 -0.00 0.06 0.13 -0.04 2.70 2.85 1xdsA1 ARG 58 H -0.03 0.50 -0.12 -0.55 8.46 8.26 1xdsA1 ARG 58 HA 0.01 0.01 0.35 -0.75 4.34 3.96 1xdsA1 ARG 58 HB2 -0.04 0.10 0.21 -0.04 1.90 2.12 1xdsA1 ARG 58 HB3 -0.15 0.01 -0.02 -0.04 1.80 1.61 1xdsA1 ARG 58 HG2 0.24 0.00 0.02 -0.04 1.67 1.89 1xdsA1 ARG 58 HG3 0.07 -0.06 0.03 -0.04 1.67 1.67 1xdsA1 ARG 58 HD2 0.05 -0.06 -0.05 -0.04 3.22 3.12 1xdsA1 ARG 58 HD3 0.09 -0.04 -0.15 -0.04 3.22 3.07 1xdsA1 THR 59 H -0.11 0.28 -0.35 -0.55 8.28 7.55 1xdsA1 THR 59 HA -0.15 0.20 0.71 -0.75 4.39 4.39 1xdsA1 THR 59 HB -0.10 -0.04 0.05 -0.04 4.32 4.19 1xdsA1 THR 59 HG23 -0.33 0.04 -0.08 -0.04 1.22 0.82 1xdsA1 ASP 60 H -0.04 0.24 -0.37 -0.55 8.40 7.68 1xdsA1 ASP 60 HA -0.01 0.01 0.37 -0.75 4.63 4.25 1xdsA1 ASP 60 HB2 -0.01 0.04 -0.07 -0.04 2.71 2.63 1xdsA1 ASP 60 HB3 -0.01 0.14 0.08 -0.04 2.70 2.87 1xdsA1 THR 61 H -0.01 0.44 0.04 -0.55 8.28 8.19 1xdsA1 THR 61 HA 0.03 0.20 0.81 -0.75 4.39 4.67 1xdsA1 THR 61 HB 0.03 -0.12 0.02 -0.04 4.32 4.20 1xdsA1 THR 61 HG23 -0.01 0.06 -0.25 -0.04 1.22 0.98 1xdsA1 HIS 62 H 0.12 0.17 0.10 -0.55 8.41 8.25 1xdsA1 HIS 62 HA -0.01 0.18 0.57 -0.75 4.63 4.62 1xdsA1 HIS 62 HB2 -0.01 0.12 0.14 -0.04 3.26 3.48 1xdsA1 HIS 62 HB3 -0.01 -0.09 0.19 -0.04 3.20 3.26 1xdsA1 HIS 62 HD2 -0.00 0.09 0.04 -0.04 6.97 7.06 1xdsA1 HIS 62 HE1 -0.00 0.06 -0.01 -0.04 7.75 7.75 1xdsA1 PRO 63 HA -0.09 0.09 0.28 -0.51 4.44 4.21 1xdsA1 PRO 63 HB2 -0.18 -0.02 0.08 -0.04 2.28 2.12 1xdsA1 PRO 63 HB3 -0.09 0.02 0.04 -0.04 2.02 1.95 1xdsA1 PRO 63 HG2 -0.08 0.04 0.10 -0.04 2.03 2.05 1xdsA1 PRO 63 HG3 -0.06 0.11 0.10 -0.04 2.03 2.14 1xdsA1 PRO 63 HD2 -0.21 0.04 0.22 -0.04 3.68 3.69 1xdsA1 PRO 63 HD3 -0.02 0.43 0.39 -0.04 3.65 4.40 1xdsA1 GLN 64 H -0.54 0.15 -0.09 -0.55 8.47 7.45 1xdsA1 GLN 64 HA -0.08 0.10 0.48 -0.75 4.36 4.10 1xdsA1 GLN 64 HB2 -0.13 0.02 0.07 -0.04 2.15 2.07 1xdsA1 GLN 64 HB3 -0.11 0.00 0.03 -0.04 2.02 1.90 1xdsA1 GLN 64 HG2 0.01 0.01 -0.15 -0.04 2.40 2.23 1xdsA1 GLN 64 HG3 -0.02 0.01 0.02 -0.04 2.39 2.36 1xdsA1 GLN 64 HE21 0.02 0.02 -0.02 -0.04 6.97 6.95 1xdsA1 GLN 64 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.63 1xdsA1 ALA 65 H -0.02 0.09 -0.23 -0.55 8.40 7.70 1xdsA1 ALA 65 HA 0.08 0.09 0.40 -0.75 4.34 4.16 1xdsA1 ALA 65 HB3 0.20 0.03 0.08 -0.04 1.41 1.68 1xdsA1 LEU 66 H 0.01 0.71 -0.11 -0.55 8.37 8.43 1xdsA1 LEU 66 HA 0.01 0.05 0.38 -0.75 4.35 4.04 1xdsA1 LEU 66 HB2 -0.00 0.01 -0.09 -0.04 1.64 1.51 1xdsA1 LEU 66 HB3 -0.02 0.10 -0.02 -0.04 1.64 1.65 1xdsA1 LEU 66 HG -0.01 -0.05 -0.30 -0.04 1.64 1.24 1xdsA1 LEU 66 HD13 -0.00 0.01 -0.07 -0.04 0.93 0.81 1xdsA1 LEU 66 HD23 -0.03 0.01 -0.20 -0.04 0.89 0.63 1xdsA1 SER 67 H -0.02 0.45 -0.23 -0.55 8.46 8.12 1xdsA1 SER 67 HA -0.00 0.01 0.35 -0.75 4.49 4.10 1xdsA1 SER 67 HB2 -0.01 -0.05 0.07 -0.04 3.95 3.92 1xdsA1 SER 67 HB3 -0.02 0.05 0.12 -0.04 3.93 4.03 1xdsA1 ARG 68 H 0.01 0.36 -0.49 -0.55 8.46 7.79 1xdsA1 ARG 68 HA 0.03 0.05 0.67 -0.75 4.34 4.34 1xdsA1 ARG 68 HB2 0.03 0.17 0.16 -0.04 1.90 2.22 1xdsA1 ARG 68 HB3 0.03 -0.04 0.04 -0.04 1.80 1.79 1xdsA1 ARG 68 HG2 0.02 -0.04 0.02 -0.04 1.67 1.63 1xdsA1 ARG 68 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.62 1xdsA1 ARG 68 HD2 0.02 -0.08 -0.05 -0.04 3.22 3.07 1xdsA1 ARG 68 HD3 0.04 0.01 -0.10 -0.04 3.22 3.12 1xdsA1 LEU 69 H 0.02 0.41 -0.05 -0.55 8.37 8.20 1xdsA1 LEU 69 HA 0.04 0.07 0.57 -0.75 4.35 4.27 1xdsA1 LEU 69 HB2 0.02 0.01 0.11 -0.04 1.64 1.73 1xdsA1 LEU 69 HB3 0.02 0.11 0.18 -0.04 1.64 1.91 1xdsA1 LEU 69 HG 0.04 -0.03 -0.26 -0.04 1.64 1.35 1xdsA1 LEU 69 HD13 0.01 0.03 0.06 -0.04 0.93 0.99 1xdsA1 LEU 69 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.78 1xdsA1 VAL 70 H 0.03 0.67 -0.06 -0.55 8.24 8.33 1xdsA1 VAL 70 HA 0.04 0.02 0.33 -0.75 4.13 3.76 1xdsA1 VAL 70 HB 0.02 0.04 0.11 -0.04 2.12 2.24 1xdsA1 VAL 70 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.71 1xdsA1 VAL 70 HG23 0.02 0.01 -0.06 -0.04 0.95 0.87 1xdsA1 ARG 71 H 0.04 0.43 -0.30 -0.55 8.46 8.07 1xdsA1 ARG 71 HA 0.02 0.03 0.43 -0.75 4.34 4.06 1xdsA1 ARG 71 HB2 0.04 0.11 0.17 -0.04 1.90 2.18 1xdsA1 ARG 71 HB3 0.03 -0.02 -0.04 -0.04 1.80 1.73 1xdsA1 ARG 71 HG2 0.02 0.10 0.09 -0.04 1.67 1.83 1xdsA1 ARG 71 HG3 0.02 -0.04 0.03 -0.04 1.67 1.65 1xdsA1 ARG 71 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 1xdsA1 ARG 71 HD3 0.01 -0.03 0.01 -0.04 3.22 3.16 1xdsA1 HIS 72 H 0.13 0.43 -0.22 -0.55 8.41 8.21 1xdsA1 HIS 72 HA 0.01 0.00 0.53 -0.75 4.63 4.42 1xdsA1 HIS 72 HB2 0.01 0.05 0.17 -0.04 3.26 3.45 1xdsA1 HIS 72 HB3 0.01 0.16 0.12 -0.04 3.20 3.44 1xdsA1 HIS 72 HD2 0.01 0.04 -0.23 -0.04 6.97 6.75 1xdsA1 HIS 72 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.68 1xdsA1 LEU 73 H 0.09 0.50 -0.21 -0.55 8.37 8.21 1xdsA1 LEU 73 HA 0.04 0.06 0.41 -0.75 4.35 4.11 1xdsA1 LEU 73 HB2 0.04 0.08 0.05 -0.04 1.64 1.77 1xdsA1 LEU 73 HB3 0.04 -0.12 -0.05 -0.04 1.64 1.47 1xdsA1 LEU 73 HG 0.10 0.20 -0.07 -0.04 1.64 1.83 1xdsA1 LEU 73 HD13 0.04 -0.02 -0.15 -0.04 0.93 0.76 1xdsA1 LEU 73 HD23 0.09 0.02 -0.18 -0.04 0.89 0.77 1xdsA1 THR 74 H 0.01 0.50 -0.25 -0.55 8.28 7.99 1xdsA1 THR 74 HA -0.01 0.28 0.54 -0.75 4.39 4.45 1xdsA1 THR 74 HB -0.01 0.10 0.15 -0.04 4.32 4.52 1xdsA1 THR 74 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 1xdsA1 VAL 75 H -0.06 0.52 -0.07 -0.55 8.24 8.08 1xdsA1 VAL 75 HA -0.05 0.01 0.40 -0.75 4.13 3.73 1xdsA1 VAL 75 HB -0.19 0.09 0.19 -0.04 2.12 2.17 1xdsA1 VAL 75 HG13 -0.09 -0.02 -0.09 -0.04 0.97 0.73 1xdsA1 VAL 75 HG23 -0.04 0.03 0.06 -0.04 0.95 0.96 1xdsA1 VAL 76 H -0.16 0.45 -0.16 -0.55 8.24 7.82 1xdsA1 VAL 76 HA -0.08 0.11 0.54 -0.75 4.13 3.95 1xdsA1 VAL 76 HB -0.05 -0.02 0.14 -0.04 2.12 2.15 1xdsA1 VAL 76 HG13 -0.25 0.01 0.04 -0.04 0.97 0.73 1xdsA1 VAL 76 HG23 -0.03 0.02 -0.06 -0.04 0.95 0.84 1xdsA1 GLY 77 H -0.03 0.30 -0.50 -0.55 8.43 7.65 1xdsA1 GLY 77 HA2 -0.01 0.09 0.23 -0.51 4.01 3.81 1xdsA1 GLY 77 HA3 -0.02 0.06 0.38 -0.51 4.01 3.92 1xdsA1 VAL 78 H -0.00 0.46 0.08 -0.55 8.24 8.22 1xdsA1 VAL 78 HA 0.01 0.04 0.72 -0.75 4.13 4.14 1xdsA1 VAL 78 HB 0.02 0.04 0.06 -0.04 2.12 2.20 1xdsA1 VAL 78 HG13 0.03 -0.02 -0.16 -0.04 0.97 0.78 1xdsA1 VAL 78 HG23 0.02 0.01 -0.15 -0.04 0.95 0.79 1xdsA1 LEU 79 H 0.01 0.36 -0.03 -0.55 8.37 8.16 1xdsA1 LEU 79 HA 0.01 0.23 0.90 -0.75 4.35 4.74 1xdsA1 LEU 79 HB2 0.01 -0.05 -0.17 -0.04 1.64 1.40 1xdsA1 LEU 79 HB3 0.02 0.07 0.03 -0.04 1.64 1.71 1xdsA1 LEU 79 HG 0.02 -0.10 -0.33 -0.04 1.64 1.19 1xdsA1 LEU 79 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.77 1xdsA1 LEU 79 HD23 0.03 0.02 -0.20 -0.04 0.89 0.70 1xdsA1 GLU 80 H 0.01 0.65 0.23 -0.55 8.60 8.95 1xdsA1 GLU 80 HA 0.00 0.10 0.38 -0.75 4.29 4.02 1xdsA1 GLU 80 HB2 0.00 -0.05 0.10 -0.04 2.09 2.10 1xdsA1 GLU 80 HB3 0.00 0.07 -0.11 -0.04 1.99 1.91 1xdsA1 GLU 80 HG2 0.01 0.07 -0.32 -0.04 2.34 2.05 1xdsA1 GLU 80 HG3 0.01 0.05 -0.29 -0.04 2.34 2.06 1xdsA1 GLY 81 H 0.00 0.14 0.09 -0.55 8.43 8.12 1xdsA1 GLY 81 HA2 0.00 -0.08 0.30 -0.51 4.01 3.73 1xdsA1 GLY 81 HA3 0.00 0.41 0.43 -0.51 4.01 4.34 1xdsA1 GLY 82 H 0.01 0.34 -0.57 -0.55 8.43 7.65 1xdsA1 GLY 82 HA2 0.00 -0.04 0.22 -0.51 4.01 3.68 1xdsA1 GLY 82 HA3 0.00 0.03 0.15 -0.51 4.01 3.69 1xdsA1 GLU 83 H 0.00 0.64 0.37 -0.55 8.60 9.07 1xdsA1 GLU 83 HA 0.00 -0.07 -0.16 -0.75 4.29 3.31 1xdsA1 GLU 83 HB2 0.00 0.14 0.14 -0.04 2.09 2.34 1xdsA1 GLU 83 HB3 0.00 -0.02 0.06 -0.04 1.99 1.99 1xdsA1 GLU 83 HG2 0.00 -0.04 0.03 -0.04 2.34 2.29 1xdsA1 GLU 83 HG3 0.00 -0.08 0.07 -0.04 2.34 2.29 1xdsA1 ARG 87 HA 0.00 -0.06 0.26 -0.75 4.34 3.79 1xdsA1 ARG 87 HB2 0.00 0.09 -0.04 -0.04 1.90 1.92 1xdsA1 ARG 87 HB3 0.00 -0.06 0.08 -0.04 1.80 1.78 1xdsA1 ARG 87 HG2 0.00 -0.05 0.01 -0.04 1.67 1.60 1xdsA1 ARG 87 HG3 0.00 0.01 -0.04 -0.04 1.67 1.60 1xdsA1 ARG 87 HD2 0.00 0.00 -0.02 -0.04 3.22 3.17 1xdsA1 ARG 87 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 1xdsA1 PRO 88 HA 0.01 -0.01 -0.17 -0.51 4.44 3.76 1xdsA1 PRO 88 HB2 0.01 0.14 0.13 -0.04 2.28 2.52 1xdsA1 PRO 88 HB3 0.01 -0.07 0.13 -0.04 2.02 2.05 1xdsA1 PRO 88 HG2 0.01 0.12 -0.02 -0.04 2.03 2.09 1xdsA1 PRO 88 HG3 0.01 -0.02 0.05 -0.04 2.03 2.02 1xdsA1 PRO 88 HD2 0.01 0.13 -0.15 -0.04 3.68 3.62 1xdsA1 PRO 88 HD3 0.00 0.02 0.12 -0.04 3.65 3.76 1xdsA1 LEU 89 H 0.01 0.15 0.17 -0.55 8.37 8.15 1xdsA1 LEU 89 HA 0.01 0.26 0.53 -0.75 4.35 4.40 1xdsA1 LEU 89 HB2 0.01 -0.17 0.04 -0.04 1.64 1.47 1xdsA1 LEU 89 HB3 0.01 0.06 0.07 -0.04 1.64 1.74 1xdsA1 LEU 89 HG 0.02 0.09 -0.27 -0.04 1.64 1.44 1xdsA1 LEU 89 HD13 0.01 0.02 -0.15 -0.04 0.93 0.77 1xdsA1 LEU 89 HD23 0.01 -0.03 -0.17 -0.04 0.89 0.66 1xdsA1 ARG 90 H 0.01 0.51 0.45 -0.55 8.46 8.87 1xdsA1 ARG 90 HA 0.02 0.09 0.63 -0.75 4.34 4.32 1xdsA1 ARG 90 HB2 0.02 -0.01 0.12 -0.04 1.90 1.98 1xdsA1 ARG 90 HB3 0.01 0.05 -0.24 -0.04 1.80 1.58 1xdsA1 ARG 90 HG2 0.01 -0.06 -0.08 -0.04 1.67 1.50 1xdsA1 ARG 90 HG3 0.01 0.23 -0.14 -0.04 1.67 1.74 1xdsA1 ARG 90 HD2 0.01 -0.07 -0.08 -0.04 3.22 3.04 1xdsA1 ARG 90 HD3 0.01 0.17 -0.10 -0.04 3.22 3.25 1xdsA1 PRO 91 HA 0.02 0.15 0.81 -0.51 4.44 4.91 1xdsA1 PRO 91 HB2 0.03 0.13 0.00 -0.04 2.28 2.40 1xdsA1 PRO 91 HB3 0.03 0.02 0.18 -0.04 2.02 2.21 1xdsA1 PRO 91 HG2 0.03 0.02 0.05 -0.04 2.03 2.09 1xdsA1 PRO 91 HG3 0.03 -0.02 0.09 -0.04 2.03 2.09 1xdsA1 PRO 91 HD2 0.02 0.11 0.17 -0.04 3.68 3.94 1xdsA1 PRO 91 HD3 0.02 0.13 0.18 -0.04 3.65 3.94 1xdsA1 THR 92 H 0.02 0.51 0.13 -0.55 8.28 8.38 1xdsA1 THR 92 HA 0.01 0.15 0.60 -0.75 4.39 4.40 1xdsA1 THR 92 HB 0.01 -0.15 0.13 -0.04 4.32 4.27 1xdsA1 THR 92 HG23 0.00 -0.00 -0.47 -0.04 1.22 0.71 1xdsA1 ARG 93 H 0.01 0.13 0.09 -0.55 8.46 8.14 1xdsA1 ARG 93 HA 0.02 0.11 0.43 -0.75 4.34 4.16 1xdsA1 ARG 93 HB2 0.01 -0.00 0.14 -0.04 1.90 2.01 1xdsA1 ARG 93 HB3 0.01 -0.04 0.11 -0.04 1.80 1.84 1xdsA1 ARG 93 HG2 0.03 0.05 -0.06 -0.04 1.67 1.65 1xdsA1 ARG 93 HG3 0.02 0.01 0.03 -0.04 1.67 1.69 1xdsA1 ARG 93 HD2 0.02 0.00 -0.02 -0.04 3.22 3.18 1xdsA1 ARG 93 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 1xdsA1 LEU 94 H 0.01 0.06 -0.07 -0.55 8.37 7.82 1xdsA1 LEU 94 HA 0.01 0.06 0.38 -0.75 4.35 4.04 1xdsA1 LEU 94 HB2 0.00 -0.05 0.09 -0.04 1.64 1.64 1xdsA1 LEU 94 HB3 0.01 0.07 0.16 -0.04 1.64 1.84 1xdsA1 LEU 94 HG -0.00 0.11 -0.07 -0.04 1.64 1.64 1xdsA1 LEU 94 HD13 0.00 -0.01 -0.30 -0.04 0.93 0.58 1xdsA1 LEU 94 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.81 1xdsA1 GLY 95 H 0.02 -0.04 -0.34 -0.55 8.43 7.52 1xdsA1 GLY 95 HA2 0.02 -0.02 0.16 -0.51 4.01 3.66 1xdsA1 GLY 95 HA3 0.02 0.17 0.37 -0.51 4.01 4.06 1xdsA1 LEU 97 HA -0.17 -0.11 0.34 -0.75 4.35 3.65 1xdsA1 LEU 97 HB2 -0.04 0.14 -0.07 -0.04 1.64 1.62 1xdsA1 LEU 97 HB3 -0.14 -0.13 -0.04 -0.04 1.64 1.29 1xdsA1 LEU 97 HG -0.05 0.09 0.17 -0.04 1.64 1.80 1xdsA1 LEU 97 HD13 -0.05 -0.00 0.02 -0.04 0.93 0.86 1xdsA1 LEU 97 HD23 -0.51 -0.03 0.06 -0.04 0.89 0.37 1xdsA1 LEU 98 H 0.03 0.60 0.81 -0.55 8.37 9.26 1xdsA1 LEU 98 HA 0.04 0.04 0.71 -0.75 4.35 4.38 1xdsA1 LEU 98 HB2 0.04 0.21 0.14 -0.04 1.64 1.98 1xdsA1 LEU 98 HB3 0.05 -0.14 0.09 -0.04 1.64 1.60 1xdsA1 LEU 98 HG 0.02 0.08 -0.14 -0.04 1.64 1.57 1xdsA1 LEU 98 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.82 1xdsA1 LEU 98 HD23 0.04 -0.00 -0.20 -0.04 0.89 0.68 1xdsA1 ALA 99 H 0.07 0.22 -0.09 -0.55 8.40 8.06 1xdsA1 ALA 99 HA 0.05 -0.00 0.52 -0.75 4.34 4.15 1xdsA1 ALA 99 HB3 0.07 0.02 -0.02 -0.04 1.41 1.44 1xdsA1 ASP 100 H 0.03 0.12 0.16 -0.55 8.40 8.17 1xdsA1 ASP 100 HA 0.05 0.06 0.18 -0.75 4.63 4.17 1xdsA1 ASP 100 HB2 0.02 0.01 0.14 -0.04 2.71 2.84 1xdsA1 ASP 100 HB3 0.01 -0.02 0.07 -0.04 2.70 2.72 1xdsA1 GLY 101 H 0.03 -0.02 -0.24 -0.55 8.43 7.66 1xdsA1 GLY 101 HA2 0.03 0.17 0.53 -0.51 4.01 4.22 1xdsA1 GLY 101 HA3 0.02 -0.03 0.22 -0.51 4.01 3.71 1xdsA1 HIS 102 H 0.14 0.34 -0.39 -0.55 8.41 7.95 1xdsA1 HIS 102 HA 0.02 0.07 0.49 -0.75 4.63 4.46 1xdsA1 HIS 102 HB2 0.02 0.03 0.06 -0.04 3.26 3.34 1xdsA1 HIS 102 HB3 0.04 -0.08 0.06 -0.04 3.20 3.17 1xdsA1 HIS 102 HD2 0.02 0.09 0.07 -0.04 6.97 7.11 1xdsA1 HIS 102 HE1 0.01 0.06 0.05 -0.04 7.75 7.83 1xdsA1 PRO 103 HA 0.08 0.15 0.39 -0.51 4.44 4.55 1xdsA1 PRO 103 HB2 0.07 -0.01 0.02 -0.04 2.28 2.32 1xdsA1 PRO 103 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 1xdsA1 PRO 103 HG2 -0.10 0.02 0.09 -0.04 2.03 1.99 1xdsA1 PRO 103 HG3 -0.05 0.09 0.11 -0.04 2.03 2.13 1xdsA1 PRO 103 HD2 -0.81 0.05 0.22 -0.04 3.68 3.10 1xdsA1 PRO 103 HD3 -0.26 0.18 0.28 -0.04 3.65 3.80 1xdsA1 ALA 104 H 0.72 0.09 -0.18 -0.55 8.40 8.48 1xdsA1 ALA 104 HA 0.06 0.07 0.52 -0.75 4.34 4.24 1xdsA1 ALA 104 HB3 -0.12 0.02 0.03 -0.04 1.41 1.29 1xdsA1 GLN 105 H 0.17 0.38 -0.38 -0.55 8.47 8.09 1xdsA1 GLN 105 HA 0.14 0.13 0.26 -0.75 4.36 4.13 1xdsA1 GLN 105 HB2 0.29 0.16 -0.34 -0.04 2.15 2.21 1xdsA1 GLN 105 HB3 0.20 -0.14 0.16 -0.04 2.02 2.20 1xdsA1 GLN 105 HG2 0.11 0.14 -0.14 -0.04 2.40 2.47 1xdsA1 GLN 105 HG3 0.09 0.03 -0.05 -0.04 2.39 2.43 1xdsA1 GLN 105 HE21 0.06 0.30 0.13 -0.04 6.97 7.42 1xdsA1 GLN 105 HE22 0.09 0.29 -0.09 -0.04 7.69 7.94 1xdsA1 GLN 106 H 0.03 0.13 -0.30 -0.55 8.47 7.78 1xdsA1 GLN 106 HA 0.21 0.06 0.24 -0.75 4.36 4.11 1xdsA1 GLN 106 HB2 -0.04 0.17 -0.00 -0.04 2.15 2.24 1xdsA1 GLN 106 HB3 0.03 -0.03 -0.04 -0.04 2.02 1.93 1xdsA1 GLN 106 HG2 -0.10 -0.02 -0.13 -0.04 2.40 2.11 1xdsA1 GLN 106 HG3 -0.08 -0.01 -0.04 -0.04 2.39 2.21 1xdsA1 GLN 106 HE21 -0.70 -0.05 -0.05 -0.04 6.97 6.12 1xdsA1 GLN 106 HE22 -0.19 0.38 -0.06 -0.04 7.69 7.77 1xdsA1 ARG 107 H 0.08 0.21 -0.25 -0.55 8.46 7.95 1xdsA1 ARG 107 HA 0.07 0.02 0.43 -0.75 4.34 4.12 1xdsA1 ARG 107 HB2 0.06 0.11 -0.04 -0.04 1.90 1.99 1xdsA1 ARG 107 HB3 0.06 -0.04 -0.04 -0.04 1.80 1.73 1xdsA1 ARG 107 HG2 0.05 -0.04 0.11 -0.04 1.67 1.75 1xdsA1 ARG 107 HG3 0.05 -0.01 0.17 -0.04 1.67 1.85 1xdsA1 ARG 107 HD2 0.05 0.10 0.11 -0.04 3.22 3.44 1xdsA1 ARG 107 HD3 0.04 -0.07 0.07 -0.04 3.22 3.22 1xdsA1 ALA 108 H 0.09 0.20 -0.19 -0.55 8.40 7.95 1xdsA1 ALA 108 HA -0.00 0.02 0.47 -0.75 4.34 4.08 1xdsA1 ALA 108 HB3 -0.06 0.04 0.06 -0.04 1.41 1.41 1xdsA1 TRP 109 H 0.31 0.43 -0.14 -0.55 7.97 8.03 1xdsA1 TRP 109 HA 0.03 -0.01 0.43 -0.75 4.62 4.31 1xdsA1 TRP 109 HB2 0.01 0.06 0.10 -0.04 3.23 3.36 1xdsA1 TRP 109 HB3 0.04 -0.06 -0.05 -0.04 3.23 3.11 1xdsA1 TRP 109 HD1 -0.02 0.24 -0.11 -0.04 7.22 7.30 1xdsA1 TRP 109 HE1 -0.06 0.11 0.01 -0.04 10.20 10.22 1xdsA1 TRP 109 HE3 0.06 -0.04 -0.00 -0.04 7.59 7.57 1xdsA1 TRP 109 HZ2 -0.13 0.12 0.01 -0.04 7.44 7.40 1xdsA1 TRP 109 HZ3 0.07 -0.04 -0.01 -0.04 7.13 7.11 1xdsA1 TRP 109 HH2 -0.08 -0.03 -0.01 -0.04 7.19 7.03 1xdsA1 LEU 110 H 0.20 0.51 -0.22 -0.55 8.37 8.32 1xdsA1 LEU 110 HA 0.16 0.04 0.46 -0.75 4.35 4.26 1xdsA1 LEU 110 HB2 0.10 0.13 0.09 -0.04 1.64 1.92 1xdsA1 LEU 110 HB3 0.09 -0.11 0.01 -0.04 1.64 1.59 1xdsA1 LEU 110 HG 0.15 -0.01 -0.04 -0.04 1.64 1.71 1xdsA1 LEU 110 HD13 0.07 -0.01 -0.14 -0.04 0.93 0.80 1xdsA1 LEU 110 HD23 0.10 -0.02 -0.06 -0.04 0.89 0.87 1xdsA1 ASP 111 H 0.07 0.25 -0.49 -0.55 8.40 7.68 1xdsA1 ASP 111 HA 0.05 -0.00 0.24 -0.75 4.63 4.16 1xdsA1 ASP 111 HB2 0.02 0.21 0.13 -0.04 2.71 3.03 1xdsA1 ASP 111 HB3 -0.01 -0.01 0.12 -0.04 2.70 2.76 1xdsA1 LEU 112 H 0.04 0.16 0.19 -0.55 8.37 8.21 1xdsA1 LEU 112 HA 0.08 0.11 0.33 -0.75 4.35 4.12 1xdsA1 LEU 112 HB2 0.05 -0.03 0.06 -0.04 1.64 1.67 1xdsA1 LEU 112 HB3 0.08 0.01 0.03 -0.04 1.64 1.72 1xdsA1 LEU 112 HG 0.06 0.10 -0.06 -0.04 1.64 1.69 1xdsA1 LEU 112 HD13 0.04 -0.02 -0.10 -0.04 0.93 0.81 1xdsA1 LEU 112 HD23 0.08 0.00 -0.09 -0.04 0.89 0.84 1xdsA1 ASN 113 H 0.01 0.06 -0.21 -0.55 8.53 7.83 1xdsA1 ASN 113 HA -0.06 0.14 0.69 -0.75 4.76 4.78 1xdsA1 ASN 113 HB2 -0.02 0.02 -0.03 -0.04 2.88 2.81 1xdsA1 ASN 113 HB3 -0.05 -0.02 0.09 -0.04 2.79 2.77 1xdsA1 ASN 113 HD21 -0.00 0.03 -0.01 -0.04 7.03 7.01 1xdsA1 ASN 113 HD22 -0.00 0.05 0.01 -0.04 7.74 7.76 1xdsA1 GLY 114 H -0.02 0.38 -0.49 -0.55 8.43 7.75 1xdsA1 GLY 114 HA2 -0.09 0.11 0.77 -0.51 4.01 4.29 1xdsA1 GLY 114 HA3 -0.07 0.13 0.27 -0.51 4.01 3.84 1xdsA1 ALA 115 H -0.06 0.16 0.07 -0.55 8.40 8.02 1xdsA1 ALA 115 HA -0.09 0.06 0.08 -0.75 4.34 3.63 1xdsA1 ALA 115 HB3 -0.03 0.06 0.10 -0.04 1.41 1.50 1xdsA1 VAL 116 H -0.00 0.14 -0.17 -0.55 8.24 7.65 1xdsA1 VAL 116 HA 0.13 0.06 0.40 -0.75 4.13 3.97 1xdsA1 VAL 116 HB 0.07 0.12 0.16 -0.04 2.12 2.42 1xdsA1 VAL 116 HG13 0.57 0.01 -0.09 -0.04 0.97 1.42 1xdsA1 VAL 116 HG23 0.07 -0.01 0.02 -0.04 0.95 0.99 1xdsA1 SER 117 H 0.11 0.27 -0.05 -0.55 8.46 8.24 1xdsA1 SER 117 HA 0.18 0.00 0.44 -0.75 4.49 4.36 1xdsA1 SER 117 HB2 0.12 0.15 -0.20 -0.04 3.95 3.98 1xdsA1 SER 117 HB3 0.10 0.12 -0.27 -0.04 3.93 3.84 1xdsA1 HIS 118 H 0.14 0.48 -0.26 -0.55 8.41 8.23 1xdsA1 HIS 118 HA 0.03 0.02 0.41 -0.75 4.63 4.34 1xdsA1 HIS 118 HB2 -0.09 0.25 -0.04 -0.04 3.26 3.34 1xdsA1 HIS 118 HB3 -0.14 0.06 0.04 -0.04 3.20 3.11 1xdsA1 HIS 118 HD2 -0.07 0.12 0.05 -0.04 6.97 7.02 1xdsA1 HIS 118 HE1 -0.95 -0.02 -0.04 -0.04 7.75 6.70 1xdsA1 ALA 119 H 0.05 0.51 -0.18 -0.55 8.40 8.23 1xdsA1 ALA 119 HA 0.13 -0.03 0.34 -0.75 4.34 4.02 1xdsA1 ALA 119 HB3 -0.62 0.00 0.14 -0.04 1.41 0.89 1xdsA1 ASP 120 H 0.15 0.59 -0.17 -0.55 8.40 8.42 1xdsA1 ASP 120 HA 0.74 -0.03 0.41 -0.75 4.63 5.00 1xdsA1 ASP 120 HB2 0.20 0.26 0.19 -0.04 2.71 3.31 1xdsA1 ASP 120 HB3 0.20 -0.08 -0.02 -0.04 2.70 2.75 1xdsA1 LEU 121 H 0.14 0.52 -0.36 -0.55 8.37 8.13 1xdsA1 LEU 121 HA 0.10 0.01 0.45 -0.75 4.35 4.15 1xdsA1 LEU 121 HB2 0.00 0.11 0.10 -0.04 1.64 1.82 1xdsA1 LEU 121 HB3 -0.02 -0.10 0.10 -0.04 1.64 1.57 1xdsA1 LEU 121 HG 0.08 0.29 0.14 -0.04 1.64 2.11 1xdsA1 LEU 121 HD13 0.05 -0.03 0.02 -0.04 0.93 0.93 1xdsA1 LEU 121 HD23 0.07 -0.04 -0.04 -0.04 0.89 0.84 1xdsA1 ALA 122 H 0.10 0.49 -0.28 -0.55 8.40 8.16 1xdsA1 ALA 122 HA -0.12 -0.01 0.37 -0.75 4.34 3.82 1xdsA1 ALA 122 HB3 -0.00 0.02 -0.02 -0.04 1.41 1.37 1xdsA1 PHE 123 H 0.34 0.59 -0.57 -0.55 8.34 8.15 1xdsA1 PHE 123 HA 0.05 0.04 0.50 -0.75 4.62 4.46 1xdsA1 PHE 123 HB2 0.08 0.31 0.13 -0.04 3.15 3.63 1xdsA1 PHE 123 HB3 0.04 -0.07 0.04 -0.04 3.06 3.02 1xdsA1 PHE 123 HD2 0.14 0.05 0.06 -0.04 7.28 7.48 1xdsA1 PHE 123 HE2 -0.13 -0.02 -0.08 -0.04 7.38 7.10 1xdsA1 PHE 123 HZ -0.26 -0.02 -0.52 -0.04 7.32 6.48 1xdsA1 THR 124 H 0.08 0.54 -0.18 -0.55 8.28 8.16 1xdsA1 THR 124 HA 0.05 0.06 0.57 -0.75 4.39 4.32 1xdsA1 THR 124 HB -0.01 -0.06 0.09 -0.04 4.32 4.30 1xdsA1 THR 124 HG23 0.02 0.04 0.09 -0.04 1.22 1.33 1xdsA1 GLY 125 H -0.03 0.40 -0.32 -0.55 8.43 7.93 1xdsA1 GLY 125 HA2 -0.03 0.06 0.64 -0.51 4.01 4.18 1xdsA1 GLY 125 HA3 -0.05 0.07 0.33 -0.51 4.01 3.85 1xdsA1 LEU 126 H 0.02 0.46 -0.57 -0.55 8.37 7.73 1xdsA1 LEU 126 HA -0.06 0.08 0.28 -0.75 4.35 3.90 1xdsA1 LEU 126 HB2 0.11 0.20 0.18 -0.04 1.64 2.09 1xdsA1 LEU 126 HB3 0.07 -0.01 0.08 -0.04 1.64 1.74 1xdsA1 LEU 126 HG 0.04 -0.09 -0.10 -0.04 1.64 1.45 1xdsA1 LEU 126 HD13 0.00 -0.00 0.04 -0.04 0.93 0.92 1xdsA1 LEU 126 HD23 0.15 0.00 -0.00 -0.04 0.89 1.00 1xdsA1 LEU 127 H 0.00 0.20 -0.22 -0.55 8.37 7.81 1xdsA1 LEU 127 HA 0.00 0.07 0.40 -0.75 4.35 4.07 1xdsA1 LEU 127 HB2 0.00 0.04 0.10 -0.04 1.64 1.75 1xdsA1 LEU 127 HB3 -0.00 -0.01 0.06 -0.04 1.64 1.64 1xdsA1 LEU 127 HG -0.00 -0.00 -0.14 -0.04 1.64 1.46 1xdsA1 LEU 127 HD13 0.00 0.00 0.03 -0.04 0.93 0.93 1xdsA1 LEU 127 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 1xdsA1 ASP 128 H -0.02 0.21 -0.23 -0.55 8.40 7.81 1xdsA1 ASP 128 HA -0.01 0.05 0.56 -0.75 4.63 4.48 1xdsA1 ASP 128 HB2 -0.02 0.03 0.09 -0.04 2.71 2.77 1xdsA1 ASP 128 HB3 -0.02 0.06 -0.00 -0.04 2.70 2.71 1xdsA1 VAL 129 H -0.03 0.26 -0.30 -0.55 8.24 7.62 1xdsA1 VAL 129 HA -0.03 0.28 0.69 -0.75 4.13 4.32 1xdsA1 VAL 129 HB -0.06 0.08 0.17 -0.04 2.12 2.28 1xdsA1 VAL 129 HG13 -0.07 0.02 -0.24 -0.04 0.97 0.64 1xdsA1 VAL 129 HG23 -0.09 0.08 -0.02 -0.04 0.95 0.88 1xdsA1 VAL 130 H -0.01 0.55 -0.02 -0.55 8.24 8.20 1xdsA1 VAL 130 HA -0.01 0.05 0.33 -0.75 4.13 3.75 1xdsA1 VAL 130 HB -0.00 0.10 0.14 -0.04 2.12 2.32 1xdsA1 VAL 130 HG13 0.00 -0.02 0.04 -0.04 0.97 0.94 1xdsA1 VAL 130 HG23 0.00 0.06 0.05 -0.04 0.95 1.03 1xdsA1 ARG 131 H -0.01 0.09 -0.54 -0.55 8.46 7.45 1xdsA1 ARG 131 HA -0.00 0.08 0.51 -0.75 4.34 4.17 1xdsA1 ARG 131 HB2 -0.00 0.15 0.11 -0.04 1.90 2.12 1xdsA1 ARG 131 HB3 -0.00 0.04 0.04 -0.04 1.80 1.84 1xdsA1 ARG 131 HG2 -0.00 -0.01 -0.03 -0.04 1.67 1.59 1xdsA1 ARG 131 HG3 -0.00 -0.02 0.04 -0.04 1.67 1.65 1xdsA1 ARG 131 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.13 1xdsA1 ARG 131 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 1xdsA1 THR 132 H -0.01 0.28 -0.12 -0.55 8.28 7.89 1xdsA1 THR 132 HA 0.00 0.16 0.80 -0.75 4.39 4.59 1xdsA1 THR 132 HB 0.00 -0.05 0.15 -0.04 4.32 4.38 1xdsA1 THR 132 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.13 1xdsA1 GLY 133 H -0.00 0.31 -0.08 -0.55 8.43 8.11 1xdsA1 GLY 133 HA2 -0.01 0.11 0.32 -0.51 4.01 3.92 1xdsA1 GLY 133 HA3 0.00 -0.05 0.51 -0.51 4.01 3.96 1xdsA1 ARG 134 H -0.00 -0.02 -0.39 -0.55 8.46 7.50 1xdsA1 ARG 134 HA 0.01 0.14 0.75 -0.75 4.34 4.48 1xdsA1 ARG 134 HB2 0.00 -0.06 0.04 -0.04 1.90 1.84 1xdsA1 ARG 134 HB3 0.01 0.09 0.02 -0.04 1.80 1.88 1xdsA1 ARG 134 HG2 0.02 -0.02 0.06 -0.04 1.67 1.69 1xdsA1 ARG 134 HG3 0.01 0.08 -0.03 -0.04 1.67 1.69 1xdsA1 ARG 134 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 1xdsA1 ARG 134 HD3 0.02 -0.05 0.02 -0.04 3.22 3.17 1xdsA1 PRO 135 HA -0.02 0.27 0.55 -0.51 4.44 4.73 1xdsA1 PRO 135 HB2 0.07 -0.23 -0.10 -0.04 2.28 1.98 1xdsA1 PRO 135 HB3 0.01 0.21 -0.74 -0.04 2.02 1.46 1xdsA1 PRO 135 HG2 0.05 -0.13 0.07 -0.04 2.03 1.98 1xdsA1 PRO 135 HG3 0.04 0.04 0.10 -0.04 2.03 2.16 1xdsA1 PRO 135 HD2 0.03 -0.02 0.27 -0.04 3.68 3.92 1xdsA1 PRO 135 HD3 0.02 0.27 0.22 -0.04 3.65 4.12 1xdsA1 ALA 136 H -0.00 0.64 0.34 -0.55 8.40 8.82 1xdsA1 ALA 136 HA -0.01 0.09 0.73 -0.75 4.34 4.39 1xdsA1 ALA 136 HB3 -0.07 0.03 0.07 -0.04 1.41 1.40 1xdsA1 TYR 137 H 0.18 0.32 0.12 -0.55 8.29 8.36 1xdsA1 TYR 137 HA 0.03 0.06 0.30 -0.75 4.56 4.20 1xdsA1 TYR 137 HB2 0.08 0.13 0.27 -0.04 3.06 3.50 1xdsA1 TYR 137 HB3 0.06 -0.08 0.15 -0.04 2.98 3.07 1xdsA1 TYR 137 HD2 0.00 0.08 -0.07 -0.04 7.15 7.13 1xdsA1 TYR 137 HE2 -0.11 0.04 -0.07 -0.04 6.85 6.67 1xdsA1 ALA 138 H 0.14 0.14 -0.44 -0.55 8.40 7.69 1xdsA1 ALA 138 HA 0.13 0.13 -0.00 -0.75 4.34 3.85 1xdsA1 ALA 138 HB3 0.08 0.04 -0.16 -0.04 1.41 1.32 1xdsA1 GLY 139 H -0.01 0.16 -0.20 -0.55 8.43 7.84 1xdsA1 GLY 139 HA2 -0.04 0.03 0.35 -0.51 4.01 3.84 1xdsA1 GLY 139 HA3 -0.05 0.04 0.27 -0.51 4.01 3.76 1xdsA1 ARG 140 H -0.20 0.24 -0.48 -0.55 8.46 7.47 1xdsA1 ARG 140 HA -0.27 0.10 0.72 -0.75 4.34 4.14 1xdsA1 ARG 140 HB2 -0.36 -0.04 -0.00 -0.04 1.90 1.46 1xdsA1 ARG 140 HB3 -0.70 0.08 0.09 -0.04 1.80 1.23 1xdsA1 ARG 140 HG2 -1.72 0.02 -0.19 -0.04 1.67 -0.27 1xdsA1 ARG 140 HG3 -0.54 -0.03 -0.01 -0.04 1.67 1.05 1xdsA1 ARG 140 HD2 -0.31 -0.01 -0.21 -0.04 3.22 2.65 1xdsA1 ARG 140 HD3 -0.58 -0.02 -0.27 -0.04 3.22 2.30 1xdsA1 TYR 141 H -0.25 0.44 0.10 -0.55 8.29 8.03 1xdsA1 TYR 141 HA -0.14 0.16 0.69 -0.75 4.56 4.53 1xdsA1 TYR 141 HB2 -0.50 0.14 0.08 -0.04 3.06 2.73 1xdsA1 TYR 141 HB3 -0.14 -0.08 0.11 -0.04 2.98 2.83 1xdsA1 TYR 141 HD2 -0.93 0.02 0.00 -0.04 7.15 6.21 1xdsA1 TYR 141 HE2 -0.46 0.01 -0.05 -0.04 6.85 6.31 1xdsA1 GLY 142 H -0.01 0.58 0.02 -0.55 8.43 8.48 1xdsA1 GLY 142 HA2 0.01 0.02 0.30 -0.51 4.01 3.84 1xdsA1 GLY 142 HA3 0.04 0.09 0.55 -0.51 4.01 4.18 1xdsA1 ARG 143 H 0.11 0.27 -0.13 -0.55 8.46 8.15 1xdsA1 ARG 143 HA 0.08 0.20 0.86 -0.75 4.34 4.73 1xdsA1 ARG 143 HB2 0.07 -0.03 0.07 -0.04 1.90 1.97 1xdsA1 ARG 143 HB3 0.06 0.01 -0.03 -0.04 1.80 1.80 1xdsA1 ARG 143 HG2 0.08 0.06 -0.01 -0.04 1.67 1.75 1xdsA1 ARG 143 HG3 0.07 -0.03 -0.24 -0.04 1.67 1.43 1xdsA1 ARG 143 HD2 0.02 0.03 -0.30 -0.04 3.22 2.93 1xdsA1 ARG 143 HD3 0.04 -0.03 -0.15 -0.04 3.22 3.04 1xdsA1 PRO 144 HA 0.21 0.13 0.40 -0.51 4.44 4.67 1xdsA1 PRO 144 HB2 0.09 0.00 0.08 -0.04 2.28 2.40 1xdsA1 PRO 144 HB3 0.10 0.10 0.10 -0.04 2.02 2.28 1xdsA1 PRO 144 HG2 0.11 -0.07 0.05 -0.04 2.03 2.08 1xdsA1 PRO 144 HG3 0.09 0.11 0.08 -0.04 2.03 2.27 1xdsA1 PRO 144 HD2 0.08 0.05 0.17 -0.04 3.68 3.94 1xdsA1 PRO 144 HD3 0.08 0.22 0.21 -0.04 3.65 4.12 1xdsA1 PHE 145 H -0.13 0.31 0.19 -0.55 8.34 8.15 1xdsA1 PHE 145 HA -1.13 0.09 0.23 -0.75 4.62 3.06 1xdsA1 PHE 145 HB2 -0.79 0.35 0.24 -0.04 3.15 2.91 1xdsA1 PHE 145 HB3 -0.84 -0.09 0.21 -0.04 3.06 2.30 1xdsA1 PHE 145 HD2 -1.92 -0.01 -0.02 -0.04 7.28 5.28 1xdsA1 PHE 145 HE2 -1.47 0.03 -0.03 -0.04 7.38 5.87 1xdsA1 PHE 145 HZ -0.94 0.00 -0.04 -0.04 7.32 6.30 1xdsA1 TRP 146 H -0.03 0.16 0.02 -0.55 7.97 7.57 1xdsA1 TRP 146 HA -0.14 0.06 0.29 -0.75 4.62 4.08 1xdsA1 TRP 146 HB2 0.13 0.00 0.06 -0.04 3.23 3.37 1xdsA1 TRP 146 HB3 0.09 -0.01 0.01 -0.04 3.23 3.28 1xdsA1 TRP 146 HD1 -0.01 0.02 0.03 -0.04 7.22 7.22 1xdsA1 TRP 146 HE1 -0.58 0.12 -0.00 -0.04 10.20 9.69 1xdsA1 TRP 146 HE3 -0.04 -0.06 0.03 -0.04 7.59 7.47 1xdsA1 TRP 146 HZ2 -0.05 0.07 0.01 -0.04 7.44 7.43 1xdsA1 TRP 146 HZ3 -0.08 -0.01 -0.01 -0.04 7.13 6.98 1xdsA1 TRP 146 HH2 0.12 0.06 0.00 -0.04 7.19 7.33 1xdsA1 GLU 147 H 0.14 0.13 -0.23 -0.55 8.60 8.10 1xdsA1 GLU 147 HA 0.09 0.02 0.50 -0.75 4.29 4.16 1xdsA1 GLU 147 HB2 0.08 0.12 0.09 -0.04 2.09 2.34 1xdsA1 GLU 147 HB3 0.06 0.02 -0.04 -0.04 1.99 1.98 1xdsA1 GLU 147 HG2 0.09 -0.02 0.04 -0.04 2.34 2.41 1xdsA1 GLU 147 HG3 0.12 -0.03 0.02 -0.04 2.34 2.41 1xdsA1 ASP 148 H -0.06 0.64 -0.24 -0.55 8.40 8.20 1xdsA1 ASP 148 HA -0.02 0.00 0.32 -0.75 4.63 4.18 1xdsA1 ASP 148 HB2 0.06 0.13 -0.15 -0.04 2.71 2.71 1xdsA1 ASP 148 HB3 -0.23 0.03 -0.01 -0.04 2.70 2.45 1xdsA1 LEU 149 H -0.34 0.53 -0.04 -0.55 8.37 7.98 1xdsA1 LEU 149 HA -0.20 0.04 0.41 -0.75 4.35 3.85 1xdsA1 LEU 149 HB2 -0.09 0.06 0.07 -0.04 1.64 1.64 1xdsA1 LEU 149 HB3 -0.12 -0.08 -0.01 -0.04 1.64 1.39 1xdsA1 LEU 149 HG -1.18 0.12 -0.06 -0.04 1.64 0.48 1xdsA1 LEU 149 HD13 -0.65 -0.01 -0.02 -0.04 0.93 0.21 1xdsA1 LEU 149 HD23 -0.71 -0.02 -0.11 -0.04 0.89 0.01 1xdsA1 SER 150 H 0.00 0.49 -0.29 -0.55 8.46 8.11 1xdsA1 SER 150 HA 0.02 -0.09 0.47 -0.75 4.49 4.14 1xdsA1 SER 150 HB2 0.07 0.20 0.25 -0.04 3.95 4.43 1xdsA1 SER 150 HB3 0.03 0.11 0.10 -0.04 3.93 4.13 1xdsA1 ALA 151 H -0.02 0.41 -0.24 -0.55 8.40 8.01 1xdsA1 ALA 151 HA -0.01 0.06 0.51 -0.75 4.34 4.15 1xdsA1 ALA 151 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 1xdsA1 ASP 152 H -0.06 0.44 -0.16 -0.55 8.40 8.07 1xdsA1 ASP 152 HA -0.05 0.09 0.89 -0.75 4.63 4.81 1xdsA1 ASP 152 HB2 -0.08 0.08 0.00 -0.04 2.71 2.67 1xdsA1 ASP 152 HB3 -0.13 0.00 0.16 -0.04 2.70 2.69 1xdsA1 VAL 153 H -0.04 0.22 0.14 -0.55 8.24 8.00 1xdsA1 VAL 153 HA -0.04 0.18 0.25 -0.75 4.13 3.77 1xdsA1 VAL 153 HB -0.02 -0.01 0.08 -0.04 2.12 2.13 1xdsA1 VAL 153 HG13 -0.02 0.05 0.01 -0.04 0.97 0.97 1xdsA1 VAL 153 HG23 -0.03 0.01 -0.02 -0.04 0.95 0.86 1xdsA1 ALA 154 H -0.06 0.12 -0.05 -0.55 8.40 7.87 1xdsA1 ALA 154 HA -0.05 0.09 0.55 -0.75 4.34 4.17 1xdsA1 ALA 154 HB3 -0.07 0.04 0.08 -0.04 1.41 1.42 1xdsA1 LEU 155 H -0.12 0.17 -0.29 -0.55 8.37 7.58 1xdsA1 LEU 155 HA -0.15 0.16 0.62 -0.75 4.35 4.22 1xdsA1 LEU 155 HB2 -0.19 0.16 0.08 -0.04 1.64 1.65 1xdsA1 LEU 155 HB3 -0.25 -0.04 -0.04 -0.04 1.64 1.27 1xdsA1 LEU 155 HG -0.30 -0.05 -0.05 -0.04 1.64 1.20 1xdsA1 LEU 155 HD13 -0.36 0.02 -0.08 -0.04 0.93 0.47 1xdsA1 LEU 155 HD23 -0.49 0.03 -0.18 -0.04 0.89 0.21 1xdsA1 ALA 156 H -0.07 0.34 -0.11 -0.55 8.40 8.01 1xdsA1 ALA 156 HA 0.01 0.04 0.61 -0.75 4.34 4.24 1xdsA1 ALA 156 HB3 -0.00 0.07 0.10 -0.04 1.41 1.54 1xdsA1 ASP 157 H -0.03 0.58 -0.01 -0.55 8.40 8.39 1xdsA1 ASP 157 HA -0.01 0.03 0.51 -0.75 4.63 4.40 1xdsA1 ASP 157 HB2 -0.04 0.10 0.18 -0.04 2.71 2.90 1xdsA1 ASP 157 HB3 -0.04 0.01 0.01 -0.04 2.70 2.63 1xdsA1 SER 158 H -0.05 0.31 -0.32 -0.55 8.46 7.85 1xdsA1 SER 158 HA -0.09 0.11 0.45 -0.75 4.49 4.21 1xdsA1 SER 158 HB2 -0.10 -0.00 0.15 -0.04 3.95 3.96 1xdsA1 SER 158 HB3 -0.08 0.16 0.18 -0.04 3.93 4.16 1xdsA1 PHE 159 H 0.07 0.31 -0.26 -0.55 8.34 7.91 1xdsA1 PHE 159 HA -0.16 0.04 0.61 -0.75 4.62 4.36 1xdsA1 PHE 159 HB2 -0.11 0.00 0.16 -0.04 3.15 3.16 1xdsA1 PHE 159 HB3 -0.04 0.06 0.16 -0.04 3.06 3.20 1xdsA1 PHE 159 HD2 0.07 -0.04 -0.07 -0.04 7.28 7.20 1xdsA1 PHE 159 HE2 0.25 -0.01 -0.02 -0.04 7.38 7.56 1xdsA1 PHE 159 HZ 0.26 0.03 -0.01 -0.04 7.32 7.57 1xdsA1 ASP 160 H 0.04 0.42 -0.16 -0.55 8.40 8.16 1xdsA1 ASP 160 HA -0.11 0.00 0.48 -0.75 4.63 4.25 1xdsA1 ASP 160 HB2 -0.01 0.11 0.13 -0.04 2.71 2.89 1xdsA1 ASP 160 HB3 -0.02 -0.06 0.01 -0.04 2.70 2.58 1xdsA1 ALA 161 H -0.11 0.33 -0.23 -0.55 8.40 7.84 1xdsA1 ALA 161 HA -0.10 0.01 0.43 -0.75 4.34 3.93 1xdsA1 ALA 161 HB3 -0.10 -0.01 0.08 -0.04 1.41 1.33 1xdsA1 LEU 162 H -0.32 0.24 -0.35 -0.55 8.37 7.40 1xdsA1 LEU 162 HA -0.36 0.06 0.30 -0.75 4.35 3.59 1xdsA1 LEU 162 HB2 -0.68 0.06 0.18 -0.04 1.64 1.16 1xdsA1 LEU 162 HB3 -1.29 -0.06 0.11 -0.04 1.64 0.36 1xdsA1 LEU 162 HG -0.44 0.14 0.05 -0.04 1.64 1.35 1xdsA1 LEU 162 HD13 -0.74 -0.03 0.02 -0.04 0.93 0.14 1xdsA1 LEU 162 HD23 -0.97 0.00 -0.22 -0.04 0.89 -0.34 1xdsA1 SER 164 HA -0.05 -0.23 0.32 -0.75 4.49 3.78 1xdsA1 SER 164 HB2 -0.06 0.24 -0.02 -0.04 3.95 4.07 1xdsA1 SER 164 HB3 -0.04 -0.22 -0.01 -0.04 3.93 3.63 1xdsA1 CYS 165 H -0.01 0.01 0.11 -0.55 8.50 8.06 1xdsA1 CYS 165 HA 0.01 0.30 0.85 -0.75 4.58 4.99 1xdsA1 CYS 165 HB2 0.03 -0.02 0.22 -0.04 2.97 3.15 1xdsA1 CYS 165 HB3 -0.01 0.04 0.02 -0.04 2.97 2.98 1xdsA1 ASP 166 H -0.00 0.15 -0.29 -0.55 8.40 7.71 1xdsA1 ASP 166 HA 0.01 0.09 0.26 -0.75 4.63 4.24 1xdsA1 ASP 166 HB2 -0.00 0.08 0.01 -0.04 2.71 2.75 1xdsA1 ASP 166 HB3 0.00 0.02 0.04 -0.04 2.70 2.72 1xdsA1 ASP 176 HA 0.20 -0.06 0.09 -0.75 4.63 4.11 1xdsA1 ASP 176 HB2 0.25 -0.01 -0.09 -0.04 2.71 2.83 1xdsA1 ASP 176 HB3 0.59 -0.04 -0.19 -0.04 2.70 3.02 1xdsA1 ALA 177 H 0.19 0.08 -0.05 -0.55 8.40 8.08 1xdsA1 ALA 177 HA 0.19 0.27 0.85 -0.75 4.34 4.90 1xdsA1 ALA 177 HB3 0.08 -0.01 0.10 -0.04 1.41 1.54 1xdsA1 TYR 178 H 0.31 0.34 -0.29 -0.55 8.29 8.09 1xdsA1 TYR 178 HA -0.21 0.10 0.46 -0.75 4.56 4.16 1xdsA1 TYR 178 HB2 -0.24 -0.01 -0.13 -0.04 3.06 2.64 1xdsA1 TYR 178 HB3 -1.08 0.06 -0.17 -0.04 2.98 1.75 1xdsA1 TYR 178 HD2 -1.41 0.01 -0.21 -0.04 7.15 5.50 1xdsA1 TYR 178 HE2 -0.33 0.01 -0.07 -0.04 6.85 6.41 1xdsA1 ASP 179 H -1.34 0.16 0.03 -0.55 8.40 6.70 1xdsA1 ASP 179 HA -0.24 0.19 0.92 -0.75 4.63 4.75 1xdsA1 ASP 179 HB2 -0.30 0.04 0.03 -0.04 2.71 2.44 1xdsA1 ASP 179 HB3 -0.55 0.01 0.15 -0.04 2.70 2.28 1xdsA1 TRP 180 H 0.14 0.27 0.06 -0.55 7.97 7.89 1xdsA1 TRP 180 HA 0.19 0.16 0.61 -0.75 4.62 4.82 1xdsA1 TRP 180 HB2 0.10 0.08 -0.02 -0.04 3.23 3.35 1xdsA1 TRP 180 HB3 0.17 0.06 0.04 -0.04 3.23 3.46 1xdsA1 TRP 180 HD1 0.09 0.11 -0.06 -0.04 7.22 7.32 1xdsA1 TRP 180 HE1 0.14 0.11 -0.18 -0.04 10.20 10.23 1xdsA1 TRP 180 HE3 0.18 -0.01 -0.12 -0.04 7.59 7.60 1xdsA1 TRP 180 HZ2 0.04 -0.03 -0.18 -0.04 7.44 7.24 1xdsA1 TRP 180 HZ3 -0.01 -0.02 -0.14 -0.04 7.13 6.92 1xdsA1 TRP 180 HH2 -0.12 -0.03 -0.15 -0.04 7.19 6.84 1xdsA1 SER 181 H 0.14 0.04 -0.11 -0.55 8.46 7.98 1xdsA1 SER 181 HA 0.36 0.15 0.30 -0.75 4.49 4.54 1xdsA1 SER 181 HB2 0.05 0.04 0.03 -0.04 3.95 4.03 1xdsA1 SER 181 HB3 0.13 0.01 0.09 -0.04 3.93 4.12 1xdsA1 ALA 182 H 0.03 0.05 -0.27 -0.55 8.40 7.67 1xdsA1 ALA 182 HA -0.03 0.14 0.55 -0.75 4.34 4.24 1xdsA1 ALA 182 HB3 -0.01 -0.00 0.02 -0.04 1.41 1.38 1xdsA1 VAL 183 H 0.18 0.32 -0.47 -0.55 8.24 7.71 1xdsA1 VAL 183 HA 0.14 0.02 0.40 -0.75 4.13 3.94 1xdsA1 VAL 183 HB 0.49 0.17 0.03 -0.04 2.12 2.77 1xdsA1 VAL 183 HG13 0.34 -0.03 -0.21 -0.04 0.97 1.04 1xdsA1 VAL 183 HG23 0.28 -0.03 -0.08 -0.04 0.95 1.08 1xdsA1 ARG 184 H 0.13 0.00 0.20 -0.55 8.46 8.24 1xdsA1 ARG 184 HA 0.11 0.31 0.95 -0.75 4.34 4.96 1xdsA1 ARG 184 HB2 0.09 -0.07 0.14 -0.04 1.90 2.01 1xdsA1 ARG 184 HB3 0.06 0.02 0.07 -0.04 1.80 1.91 1xdsA1 ARG 184 HG2 0.01 0.07 -0.05 -0.04 1.67 1.66 1xdsA1 ARG 184 HG3 0.03 0.05 -0.18 -0.04 1.67 1.54 1xdsA1 ARG 184 HD2 0.03 0.00 0.01 -0.04 3.22 3.21 1xdsA1 ARG 184 HD3 0.03 -0.03 0.01 -0.04 3.22 3.19 1xdsA1 HIS 185 H 0.19 -0.00 0.16 -0.55 8.41 8.21 1xdsA1 HIS 185 HA 0.04 0.37 0.94 -0.75 4.63 5.22 1xdsA1 HIS 185 HB2 0.03 0.07 -0.22 -0.04 3.26 3.11 1xdsA1 HIS 185 HB3 0.04 -0.25 0.19 -0.04 3.20 3.13 1xdsA1 HIS 185 HD2 -0.00 0.11 -0.31 -0.04 6.97 6.72 1xdsA1 HIS 185 HE1 0.01 -0.04 -0.16 -0.04 7.75 7.51 1xdsA1 VAL 186 H 0.09 0.70 0.34 -0.55 8.24 8.82 1xdsA1 VAL 186 HA -0.03 0.24 1.03 -0.75 4.13 4.62 1xdsA1 VAL 186 HB -0.06 0.01 0.14 -0.04 2.12 2.17 1xdsA1 VAL 186 HG13 0.02 -0.03 -0.22 -0.04 0.97 0.70 1xdsA1 VAL 186 HG23 0.05 0.01 -0.13 -0.04 0.95 0.84 1xdsA1 LEU 187 H -0.11 0.73 0.36 -0.55 8.37 8.81 1xdsA1 LEU 187 HA -0.10 0.32 0.96 -0.75 4.35 4.78 1xdsA1 LEU 187 HB2 -0.20 0.02 -0.04 -0.04 1.64 1.38 1xdsA1 LEU 187 HB3 -0.07 -0.10 0.21 -0.04 1.64 1.64 1xdsA1 LEU 187 HG -0.06 0.01 -0.18 -0.04 1.64 1.37 1xdsA1 LEU 187 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.75 1xdsA1 LEU 187 HD23 -0.00 0.02 -0.27 -0.04 0.89 0.59 1xdsA1 ASP 188 H -0.00 0.62 0.28 -0.55 8.40 8.75 1xdsA1 ASP 188 HA 0.03 0.10 0.96 -0.75 4.63 4.97 1xdsA1 ASP 188 HB2 0.03 0.04 0.06 -0.04 2.71 2.79 1xdsA1 ASP 188 HB3 0.06 -0.07 0.20 -0.04 2.70 2.85 1xdsA1 VAL 189 H 0.03 0.68 0.29 -0.55 8.24 8.69 1xdsA1 VAL 189 HA 0.08 0.01 0.71 -0.75 4.13 4.17 1xdsA1 VAL 189 HB -0.01 0.05 0.22 -0.04 2.12 2.34 1xdsA1 VAL 189 HG13 0.06 -0.01 -0.06 -0.04 0.97 0.92 1xdsA1 VAL 189 HG23 -0.01 0.03 -0.06 -0.04 0.95 0.87 1xdsA1 GLY 190 H 0.13 0.52 0.33 -0.55 8.43 8.86 1xdsA1 GLY 190 HA2 0.09 -0.05 0.48 -0.51 4.01 4.03 1xdsA1 GLY 190 HA3 0.30 0.04 0.60 -0.51 4.01 4.44 1xdsA1 GLY 191 H 0.08 0.29 -0.09 -0.55 8.43 8.17 1xdsA1 GLY 191 HA2 0.10 0.13 0.15 -0.51 4.01 3.88 1xdsA1 GLY 191 HA3 0.09 0.02 0.20 -0.51 4.01 3.81 1xdsA1 GLY 192 H 0.10 0.15 -0.61 -0.55 8.43 7.52 1xdsA1 GLY 192 HA2 0.09 0.01 0.26 -0.51 4.01 3.87 1xdsA1 GLY 192 HA3 0.06 0.07 0.41 -0.51 4.01 4.04 1xdsA1 ASN 193 H -0.00 0.22 0.18 -0.55 8.53 8.38 1xdsA1 ASN 193 HA -0.05 0.28 0.62 -0.75 4.76 4.86 1xdsA1 ASN 193 HB2 -0.08 0.01 0.00 -0.04 2.88 2.76 1xdsA1 ASN 193 HB3 -0.04 -0.04 0.06 -0.04 2.79 2.73 1xdsA1 ASN 193 HD21 -0.06 0.06 0.00 -0.04 7.03 7.00 1xdsA1 ASN 193 HD22 -0.06 -0.04 -0.07 -0.04 7.74 7.53 1xdsA1 GLY 194 H 0.03 0.27 -0.24 -0.55 8.43 7.94 1xdsA1 GLY 194 HA2 0.14 0.11 0.17 -0.51 4.01 3.92 1xdsA1 GLY 194 HA3 0.06 0.11 0.15 -0.51 4.01 3.81 1xdsA1 GLY 195 H 0.02 0.04 -0.13 -0.55 8.43 7.82 1xdsA1 GLY 195 HA2 0.04 0.12 0.21 -0.51 4.01 3.87 1xdsA1 GLY 195 HA3 0.02 -0.00 0.20 -0.51 4.01 3.72 1xdsA1 LEU 197 HA -0.08 -0.06 0.22 -0.75 4.35 3.68 1xdsA1 LEU 197 HB2 0.05 -0.07 0.01 -0.04 1.64 1.59 1xdsA1 LEU 197 HB3 0.13 0.13 -0.08 -0.04 1.64 1.78 1xdsA1 LEU 197 HG -0.20 0.05 -0.19 -0.04 1.64 1.26 1xdsA1 LEU 197 HD13 -0.11 -0.02 -0.03 -0.04 0.93 0.74 1xdsA1 LEU 197 HD23 -0.03 -0.02 -0.19 -0.04 0.89 0.60 1xdsA1 ALA 198 H 0.14 0.52 -0.83 -0.55 8.40 7.68 1xdsA1 ALA 198 HA 0.01 0.04 0.37 -0.75 4.34 4.00 1xdsA1 ALA 198 HB3 0.18 0.01 -0.03 -0.04 1.41 1.54 1xdsA1 ALA 199 H 0.01 0.55 0.23 -0.55 8.40 8.64 1xdsA1 ALA 199 HA -0.01 0.04 0.35 -0.75 4.34 3.96 1xdsA1 ALA 199 HB3 0.02 0.00 -0.02 -0.04 1.41 1.37 1xdsA1 ILE 200 H -0.13 0.08 -0.28 -0.55 8.25 7.37 1xdsA1 ILE 200 HA -0.40 0.12 0.31 -0.75 4.18 3.45 1xdsA1 ILE 200 HB -0.39 0.09 0.01 -0.04 1.89 1.56 1xdsA1 ILE 200 HG12 -0.44 -0.01 -0.09 -0.04 1.49 0.91 1xdsA1 ILE 200 HG13 -0.13 -0.01 -0.08 -0.04 1.21 0.95 1xdsA1 ILE 200 HG23 -1.57 -0.00 -0.21 -0.04 0.93 -0.89 1xdsA1 ILE 200 HD13 -0.11 -0.01 -0.10 -0.04 0.88 0.62 1xdsA1 ALA 201 H -0.20 0.50 -0.27 -0.55 8.40 7.88 1xdsA1 ALA 201 HA -0.24 0.09 0.28 -0.75 4.34 3.72 1xdsA1 ALA 201 HB3 -0.16 0.00 -0.01 -0.04 1.41 1.20 1xdsA1 LEU 202 H -0.10 0.54 -0.20 -0.55 8.37 8.06 1xdsA1 LEU 202 HA -0.06 0.03 0.31 -0.75 4.35 3.86 1xdsA1 LEU 202 HB2 -0.04 0.12 0.09 -0.04 1.64 1.77 1xdsA1 LEU 202 HB3 -0.03 -0.08 -0.02 -0.04 1.64 1.47 1xdsA1 LEU 202 HG -0.03 0.01 -0.02 -0.04 1.64 1.57 1xdsA1 LEU 202 HD13 0.00 -0.03 -0.10 -0.04 0.93 0.77 1xdsA1 LEU 202 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1xdsA1 ARG 203 H -0.13 0.36 -0.40 -0.55 8.46 7.74 1xdsA1 ARG 203 HA -0.03 0.02 0.62 -0.75 4.34 4.20 1xdsA1 ARG 203 HB2 -0.04 0.16 0.08 -0.04 1.90 2.06 1xdsA1 ARG 203 HB3 -0.07 0.02 -0.00 -0.04 1.80 1.71 1xdsA1 ARG 203 HG2 0.03 -0.07 0.12 -0.04 1.67 1.71 1xdsA1 ARG 203 HG3 0.04 -0.05 0.01 -0.04 1.67 1.64 1xdsA1 ARG 203 HD2 0.18 0.24 0.03 -0.04 3.22 3.63 1xdsA1 ARG 203 HD3 0.16 -0.09 -0.00 -0.04 3.22 3.24 1xdsA1 ALA 204 H -0.21 0.46 -0.28 -0.55 8.40 7.82 1xdsA1 ALA 204 HA -0.20 0.07 0.81 -0.75 4.34 4.26 1xdsA1 ALA 204 HB3 -0.25 -0.01 0.03 -0.04 1.41 1.15 1xdsA1 PRO 205 HA -0.11 0.24 0.33 -0.51 4.44 4.39 1xdsA1 PRO 205 HB2 -0.03 -0.04 -0.06 -0.04 2.28 2.10 1xdsA1 PRO 205 HB3 -0.04 0.02 0.07 -0.04 2.02 2.03 1xdsA1 PRO 205 HG2 -0.03 -0.06 0.03 -0.04 2.03 1.93 1xdsA1 PRO 205 HG3 -0.05 0.12 -0.01 -0.04 2.03 2.05 1xdsA1 PRO 205 HD2 -0.13 -0.00 0.11 -0.04 3.68 3.61 1xdsA1 PRO 205 HD3 -0.10 0.30 -0.39 -0.04 3.65 3.42 1xdsA1 HIS 206 H -0.44 0.05 -0.27 -0.55 8.41 7.20 1xdsA1 HIS 206 HA 0.01 0.05 0.52 -0.75 4.63 4.45 1xdsA1 HIS 206 HB2 0.03 -0.01 0.10 -0.04 3.26 3.33 1xdsA1 HIS 206 HB3 0.02 -0.09 0.07 -0.04 3.20 3.16 1xdsA1 HIS 206 HD2 0.06 0.04 -0.38 -0.04 6.97 6.65 1xdsA1 HIS 206 HE1 0.11 -0.21 -0.12 -0.04 7.75 7.49 1xdsA1 LEU 207 H -0.12 0.33 -0.40 -0.55 8.37 7.63 1xdsA1 LEU 207 HA 0.23 0.07 0.20 -0.75 4.35 4.09 1xdsA1 LEU 207 HB2 -0.11 0.06 0.06 -0.04 1.64 1.61 1xdsA1 LEU 207 HB3 -0.10 0.00 -0.08 -0.04 1.64 1.42 1xdsA1 LEU 207 HG 0.02 0.07 -0.15 -0.04 1.64 1.54 1xdsA1 LEU 207 HD13 0.31 -0.02 -0.34 -0.04 0.93 0.83 1xdsA1 LEU 207 HD23 -0.25 -0.04 -0.16 -0.04 0.89 0.39 1xdsA1 ARG 208 H 0.10 0.40 0.29 -0.55 8.46 8.69 1xdsA1 ARG 208 HA -0.02 0.29 0.98 -0.75 4.34 4.84 1xdsA1 ARG 208 HB2 -0.00 0.05 0.18 -0.04 1.90 2.09 1xdsA1 ARG 208 HB3 0.03 -0.15 0.20 -0.04 1.80 1.84 1xdsA1 ARG 208 HG2 -0.06 0.07 0.20 -0.04 1.67 1.84 1xdsA1 ARG 208 HG3 -0.07 -0.00 0.13 -0.04 1.67 1.68 1xdsA1 ARG 208 HD2 -0.57 -0.05 -0.06 -0.04 3.22 2.49 1xdsA1 ARG 208 HD3 -0.20 -0.03 0.00 -0.04 3.22 2.94 1xdsA1 GLY 209 H -0.02 0.63 0.42 -0.55 8.43 8.92 1xdsA1 GLY 209 HA2 0.04 0.16 1.07 -0.51 4.01 4.78 1xdsA1 GLY 209 HA3 -0.09 -0.01 0.31 -0.51 4.01 3.71 1xdsA1 THR 210 H -0.00 0.63 0.41 -0.55 8.28 8.77 1xdsA1 THR 210 HA 0.03 0.25 0.78 -0.75 4.39 4.70 1xdsA1 THR 210 HB 0.06 -0.04 0.04 -0.04 4.32 4.33 1xdsA1 THR 210 HG23 0.06 -0.02 -0.21 -0.04 1.22 1.01 1xdsA1 LEU 211 H 0.06 0.57 0.33 -0.55 8.37 8.78 1xdsA1 LEU 211 HA 0.05 0.21 1.03 -0.75 4.35 4.89 1xdsA1 LEU 211 HB2 0.16 0.03 -0.05 -0.04 1.64 1.73 1xdsA1 LEU 211 HB3 0.17 -0.04 0.09 -0.04 1.64 1.82 1xdsA1 LEU 211 HG 0.08 -0.02 -0.22 -0.04 1.64 1.44 1xdsA1 LEU 211 HD13 0.15 0.00 -0.10 -0.04 0.93 0.94 1xdsA1 LEU 211 HD23 0.11 0.03 -0.28 -0.04 0.89 0.71 1xdsA1 VAL 212 H 0.05 0.58 0.34 -0.55 8.24 8.65 1xdsA1 VAL 212 HA 0.02 0.48 1.03 -0.75 4.13 4.90 1xdsA1 VAL 212 HB 0.04 -0.12 0.16 -0.04 2.12 2.17 1xdsA1 VAL 212 HG13 -0.02 0.01 -0.25 -0.04 0.97 0.68 1xdsA1 VAL 212 HG23 0.02 0.03 -0.17 -0.04 0.95 0.79 1xdsA1 GLU 213 H -0.02 0.46 0.27 -0.55 8.60 8.76 1xdsA1 GLU 213 HA -0.08 0.00 0.71 -0.75 4.29 4.17 1xdsA1 GLU 213 HB2 0.02 0.02 -0.36 -0.04 2.09 1.73 1xdsA1 GLU 213 HB3 -0.01 0.05 -0.11 -0.04 1.99 1.88 1xdsA1 GLU 213 HG2 0.04 -0.06 -0.06 -0.04 2.34 2.22 1xdsA1 GLU 213 HG3 0.04 0.40 -0.18 -0.04 2.34 2.56 1xdsA1 LEU 214 H -0.12 0.08 0.18 -0.55 8.37 7.95 1xdsA1 LEU 214 HA -0.08 0.17 0.67 -0.75 4.35 4.36 1xdsA1 LEU 214 HB2 -0.04 -0.01 0.09 -0.04 1.64 1.65 1xdsA1 LEU 214 HB3 -0.04 -0.06 0.19 -0.04 1.64 1.69 1xdsA1 LEU 214 HG -0.26 -0.02 0.14 -0.04 1.64 1.46 1xdsA1 LEU 214 HD13 -0.13 0.02 0.05 -0.04 0.93 0.82 1xdsA1 LEU 214 HD23 -0.18 0.04 0.06 -0.04 0.89 0.78 1xdsA1 ALA 215 H -0.02 0.17 0.16 -0.55 8.40 8.16 1xdsA1 ALA 215 HA -0.01 0.09 0.18 -0.75 4.34 3.85 1xdsA1 ALA 215 HB3 -0.01 0.03 0.09 -0.04 1.41 1.49 1xdsA1 GLY 216 H 0.01 0.07 -0.14 -0.55 8.43 7.81 1xdsA1 GLY 216 HA2 -0.00 0.09 0.37 -0.51 4.01 3.96 1xdsA1 GLY 216 HA3 0.02 0.09 0.25 -0.51 4.01 3.87 1xdsA1 PRO 217 HA 0.01 0.05 0.32 -0.51 4.44 4.31 1xdsA1 PRO 217 HB2 0.02 0.04 -0.09 -0.04 2.28 2.21 1xdsA1 PRO 217 HB3 0.05 -0.00 -0.18 -0.04 2.02 1.84 1xdsA1 PRO 217 HG2 0.07 -0.03 0.02 -0.04 2.03 2.04 1xdsA1 PRO 217 HG3 0.13 0.10 0.00 -0.04 2.03 2.23 1xdsA1 PRO 217 HD2 0.03 -0.08 -0.15 -0.04 3.68 3.44 1xdsA1 PRO 217 HD3 0.07 0.15 0.04 -0.04 3.65 3.87 1xdsA1 ALA 218 H -0.00 0.37 -0.64 -0.55 8.40 7.58 1xdsA1 ALA 218 HA 0.00 0.06 0.08 -0.75 4.34 3.73 1xdsA1 ALA 218 HB3 0.00 0.01 -0.11 -0.04 1.41 1.27 1xdsA1 GLU 219 H -0.02 0.45 -0.07 -0.55 8.60 8.41 1xdsA1 GLU 219 HA -0.02 0.05 0.57 -0.75 4.29 4.13 1xdsA1 GLU 219 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.15 1xdsA1 GLU 219 HB3 -0.02 0.11 0.19 -0.04 1.99 2.23 1xdsA1 GLU 219 HG2 -0.02 -0.01 -0.03 -0.04 2.34 2.24 1xdsA1 GLU 219 HG3 -0.03 0.01 -0.38 -0.04 2.34 1.89 1xdsA1 ARG 220 H -0.04 0.48 -0.07 -0.55 8.46 8.28 1xdsA1 ARG 220 HA -0.07 0.02 0.57 -0.75 4.34 4.10 1xdsA1 ARG 220 HB2 -0.05 0.08 0.11 -0.04 1.90 2.00 1xdsA1 ARG 220 HB3 -0.07 0.01 0.06 -0.04 1.80 1.76 1xdsA1 ARG 220 HG2 -0.05 -0.01 0.04 -0.04 1.67 1.61 1xdsA1 ARG 220 HG3 -0.03 -0.02 0.02 -0.04 1.67 1.60 1xdsA1 ARG 220 HD2 -0.02 -0.02 -0.07 -0.04 3.22 3.07 1xdsA1 ARG 220 HD3 -0.04 0.03 -0.01 -0.04 3.22 3.16 1xdsA1 ALA 221 H -0.11 0.36 -0.39 -0.55 8.40 7.71 1xdsA1 ALA 221 HA -0.48 0.28 0.50 -0.75 4.34 3.89 1xdsA1 ALA 221 HB3 -0.18 -0.00 -0.15 -0.04 1.41 1.04 1xdsA1 ARG 222 H -0.11 0.43 -0.08 -0.55 8.46 8.15 1xdsA1 ARG 222 HA 0.04 0.02 0.46 -0.75 4.34 4.11 1xdsA1 ARG 222 HB2 -0.02 0.08 0.28 -0.04 1.90 2.20 1xdsA1 ARG 222 HB3 -0.02 -0.00 0.00 -0.04 1.80 1.74 1xdsA1 ARG 222 HG2 0.05 -0.03 0.09 -0.04 1.67 1.73 1xdsA1 ARG 222 HG3 0.07 -0.02 0.09 -0.04 1.67 1.77 1xdsA1 ARG 222 HD2 0.01 -0.01 0.04 -0.04 3.22 3.21 1xdsA1 ARG 222 HD3 0.02 -0.02 0.03 -0.04 3.22 3.22 1xdsA1 ARG 223 H -0.12 0.47 -0.30 -0.55 8.46 7.96 1xdsA1 ARG 223 HA -0.04 0.00 0.44 -0.75 4.34 3.99 1xdsA1 ARG 223 HB2 -0.09 0.15 0.16 -0.04 1.90 2.07 1xdsA1 ARG 223 HB3 -0.06 -0.03 -0.04 -0.04 1.80 1.63 1xdsA1 ARG 223 HG2 -0.03 -0.05 0.01 -0.04 1.67 1.56 1xdsA1 ARG 223 HG3 -0.04 0.01 0.02 -0.04 1.67 1.61 1xdsA1 ARG 223 HD2 -0.05 0.04 -0.12 -0.04 3.22 3.05 1xdsA1 ARG 223 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.11 1xdsA1 ARG 224 H -0.22 0.55 -0.05 -0.55 8.46 8.19 1xdsA1 ARG 224 HA -0.10 -0.01 0.46 -0.75 4.34 3.93 1xdsA1 ARG 224 HB2 -0.26 0.14 0.19 -0.04 1.90 1.92 1xdsA1 ARG 224 HB3 -0.67 0.14 0.14 -0.04 1.80 1.37 1xdsA1 ARG 224 HG2 -0.05 -0.05 -0.15 -0.04 1.67 1.38 1xdsA1 ARG 224 HG3 -0.08 -0.06 -0.01 -0.04 1.67 1.47 1xdsA1 ARG 224 HD2 -0.24 0.33 -0.06 -0.04 3.22 3.20 1xdsA1 ARG 224 HD3 0.00 0.02 -0.26 -0.04 3.22 2.94 1xdsA1 PHE 225 H -0.41 0.57 -0.25 -0.55 8.34 7.69 1xdsA1 PHE 225 HA -0.01 0.03 0.18 -0.75 4.62 4.06 1xdsA1 PHE 225 HB2 -0.01 0.06 0.02 -0.04 3.15 3.18 1xdsA1 PHE 225 HB3 -0.01 -0.05 -0.19 -0.04 3.06 2.76 1xdsA1 PHE 225 HD2 -0.01 -0.06 -0.21 -0.04 7.28 6.96 1xdsA1 PHE 225 HE2 -0.01 -0.01 -0.22 -0.04 7.38 7.10 1xdsA1 PHE 225 HZ -0.01 -0.08 -0.13 -0.04 7.32 7.06 1xdsA1 ALA 226 H 0.06 0.57 -0.08 -0.55 8.40 8.41 1xdsA1 ALA 226 HA 0.06 -0.09 0.51 -0.75 4.34 4.06 1xdsA1 ALA 226 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 1xdsA1 ASP 227 H 0.01 0.61 -0.20 -0.55 8.40 8.27 1xdsA1 ASP 227 HA 0.01 -0.00 0.42 -0.75 4.63 4.30 1xdsA1 ASP 227 HB2 -0.01 0.18 0.16 -0.04 2.71 3.00 1xdsA1 ASP 227 HB3 -0.00 -0.05 -0.03 -0.04 2.70 2.57 1xdsA1 ALA 228 H 0.05 0.33 -0.24 -0.55 8.40 8.00 1xdsA1 ALA 228 HA 0.02 0.07 0.49 -0.75 4.34 4.17 1xdsA1 ALA 228 HB3 0.07 -0.01 0.04 -0.04 1.41 1.46 1xdsA1 GLY 229 H 0.04 0.28 -0.26 -0.55 8.43 7.95 1xdsA1 GLY 229 HA2 0.02 -0.02 0.32 -0.51 4.01 3.82 1xdsA1 GLY 229 HA3 0.01 0.13 0.75 -0.51 4.01 4.39 1xdsA1 LEU 230 H 0.06 0.60 0.16 -0.55 8.37 8.64 1xdsA1 LEU 230 HA -0.02 0.24 0.79 -0.75 4.35 4.61 1xdsA1 LEU 230 HB2 0.10 -0.02 0.03 -0.04 1.64 1.71 1xdsA1 LEU 230 HB3 -0.11 -0.01 0.06 -0.04 1.64 1.53 1xdsA1 LEU 230 HG 0.03 0.00 -0.39 -0.04 1.64 1.24 1xdsA1 LEU 230 HD13 0.06 0.00 -0.08 -0.04 0.93 0.86 1xdsA1 LEU 230 HD23 -0.05 0.03 -0.16 -0.04 0.89 0.67 1xdsA1 ALA 231 H 0.04 0.14 -0.09 -0.55 8.40 7.94 1xdsA1 ALA 231 HA 0.05 0.24 0.27 -0.75 4.34 4.14 1xdsA1 ALA 231 HB3 0.05 -0.01 0.02 -0.04 1.41 1.43 1xdsA1 ASP 232 H -0.00 0.09 -0.21 -0.55 8.40 7.72 1xdsA1 ASP 232 HA -0.01 0.10 0.47 -0.75 4.63 4.43 1xdsA1 ASP 232 HB2 -0.01 -0.00 0.11 -0.04 2.71 2.76 1xdsA1 ASP 232 HB3 -0.00 -0.06 0.05 -0.04 2.70 2.65 1xdsA1 ARG 233 H -0.05 0.21 -0.37 -0.55 8.46 7.70 1xdsA1 ARG 233 HA -0.05 0.16 0.81 -0.75 4.34 4.51 1xdsA1 ARG 233 HB2 -0.05 0.08 0.28 -0.04 1.90 2.17 1xdsA1 ARG 233 HB3 -0.03 -0.02 -0.06 -0.04 1.80 1.64 1xdsA1 ARG 233 HG2 -0.05 -0.16 -0.06 -0.04 1.67 1.36 1xdsA1 ARG 233 HG3 -0.09 0.01 -0.11 -0.04 1.67 1.45 1xdsA1 ARG 233 HD2 -0.04 0.38 0.05 -0.04 3.22 3.57 1xdsA1 ARG 233 HD3 -0.03 -0.11 -0.01 -0.04 3.22 3.03 1xdsA1 VAL 234 H -0.12 0.35 0.04 -0.55 8.24 7.96 1xdsA1 VAL 234 HA -0.19 0.19 0.84 -0.75 4.13 4.21 1xdsA1 VAL 234 HB -0.72 -0.04 0.01 -0.04 2.12 1.33 1xdsA1 VAL 234 HG13 -0.83 -0.04 -0.23 -0.04 0.97 -0.17 1xdsA1 VAL 234 HG23 -0.29 0.01 -0.19 -0.04 0.95 0.44 1xdsA1 THR 235 H -0.07 0.51 0.17 -0.55 8.28 8.34 1xdsA1 THR 235 HA 0.04 0.17 0.94 -0.75 4.39 4.79 1xdsA1 THR 235 HB 0.02 -0.02 0.10 -0.04 4.32 4.38 1xdsA1 THR 235 HG23 -0.02 0.07 -0.17 -0.04 1.22 1.06 1xdsA1 VAL 236 H 0.08 0.20 0.19 -0.55 8.24 8.17 1xdsA1 VAL 236 HA 0.11 0.16 0.99 -0.75 4.13 4.64 1xdsA1 VAL 236 HB 0.08 -0.04 0.08 -0.04 2.12 2.20 1xdsA1 VAL 236 HG13 0.06 0.03 -0.18 -0.04 0.97 0.83 1xdsA1 VAL 236 HG23 0.26 0.01 -0.22 -0.04 0.95 0.96 1xdsA1 ALA 237 H 0.05 0.82 0.29 -0.55 8.40 9.01 1xdsA1 ALA 237 HA 0.02 0.12 0.90 -0.75 4.34 4.62 1xdsA1 ALA 237 HB3 0.02 0.01 -0.00 -0.04 1.41 1.40 1xdsA1 GLU 238 H 0.01 0.12 0.06 -0.55 8.60 8.24 1xdsA1 GLU 238 HA -0.01 0.21 0.69 -0.75 4.29 4.42 1xdsA1 GLU 238 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.07 1xdsA1 GLU 238 HB3 -0.00 -0.01 0.12 -0.04 1.99 2.05 1xdsA1 GLU 238 HG2 -0.02 0.00 -0.32 -0.04 2.34 1.96 1xdsA1 GLU 238 HG3 -0.03 -0.01 -0.02 -0.04 2.34 2.25 1xdsA1 GLY 239 H -0.05 0.54 0.31 -0.55 8.43 8.68 1xdsA1 GLY 239 HA2 -0.03 0.05 0.47 -0.51 4.01 3.99 1xdsA1 GLY 239 HA3 -0.03 0.13 0.14 -0.51 4.01 3.74 1xdsA1 ASP 240 H -0.05 0.36 0.09 -0.55 8.40 8.25 1xdsA1 ASP 240 HA -0.26 0.08 0.73 -0.75 4.63 4.42 1xdsA1 ASP 240 HB2 -0.05 0.04 -0.07 -0.04 2.71 2.58 1xdsA1 ASP 240 HB3 -0.02 0.06 0.15 -0.04 2.70 2.85 1xdsA1 PHE 241 H -0.65 0.14 0.06 -0.55 8.34 7.34 1xdsA1 PHE 241 HA -0.16 0.30 0.53 -0.75 4.62 4.54 1xdsA1 PHE 241 HB2 -0.28 0.08 0.13 -0.04 3.15 3.04 1xdsA1 PHE 241 HB3 -0.18 -0.03 0.01 -0.04 3.06 2.82 1xdsA1 PHE 241 HD2 -0.66 0.02 -0.31 -0.04 7.28 6.30 1xdsA1 PHE 241 HE2 -0.61 0.02 -0.06 -0.04 7.38 6.70 1xdsA1 PHE 241 HZ 0.18 0.04 -0.04 -0.04 7.32 7.46 1xdsA1 PHE 242 H 0.06 -0.08 -0.48 -0.55 8.34 7.29 1xdsA1 PHE 242 HA -0.05 0.21 0.72 -0.75 4.62 4.74 1xdsA1 PHE 242 HB2 -0.07 -0.07 -0.03 -0.04 3.15 2.95 1xdsA1 PHE 242 HB3 -0.07 0.02 0.02 -0.04 3.06 2.98 1xdsA1 PHE 242 HD2 -0.17 -0.00 -0.03 -0.04 7.28 7.04 1xdsA1 PHE 242 HE2 -0.57 -0.01 -0.02 -0.04 7.38 6.75 1xdsA1 PHE 242 HZ -2.35 -0.02 -0.09 -0.04 7.32 4.82 1xdsA1 LYS 243 H 0.06 0.20 -0.08 -0.55 8.42 8.04 1xdsA1 LYS 243 HA 0.04 0.14 0.75 -0.75 4.32 4.49 1xdsA1 LYS 243 HB2 0.01 0.07 0.06 -0.04 1.87 1.97 1xdsA1 LYS 243 HB3 0.01 0.04 0.11 -0.04 1.79 1.91 1xdsA1 LYS 243 HG2 0.05 -0.01 -0.17 -0.04 1.46 1.28 1xdsA1 LYS 243 HG3 0.03 -0.11 0.01 -0.04 1.46 1.34 1xdsA1 LYS 243 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1xdsA1 LYS 243 HD3 0.01 0.06 0.02 -0.04 1.68 1.72 1xdsA1 LYS 243 HE2 0.01 -0.06 -0.04 -0.04 2.99 2.87 1xdsA1 LYS 243 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1xdsA1 PRO 244 HA -0.01 0.04 0.31 -0.51 4.44 4.28 1xdsA1 PRO 244 HB2 0.00 0.04 -0.05 -0.04 2.28 2.23 1xdsA1 PRO 244 HB3 -0.00 0.05 0.04 -0.04 2.02 2.07 1xdsA1 PRO 244 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 1xdsA1 PRO 244 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 1xdsA1 PRO 244 HD2 0.01 0.07 0.14 -0.04 3.68 3.86 1xdsA1 PRO 244 HD3 0.01 0.09 0.22 -0.04 3.65 3.93 1xdsA1 LEU 245 H -0.01 0.12 0.13 -0.55 8.37 8.06 1xdsA1 LEU 245 HA 0.00 0.07 0.30 -0.75 4.35 3.98 1xdsA1 LEU 245 HB2 -0.00 0.08 0.09 -0.04 1.64 1.77 1xdsA1 LEU 245 HB3 0.00 -0.03 0.03 -0.04 1.64 1.60 1xdsA1 LEU 245 HG -0.01 0.00 0.01 -0.04 1.64 1.60 1xdsA1 LEU 245 HD13 -0.03 0.04 -0.17 -0.04 0.93 0.73 1xdsA1 LEU 245 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.76 1xdsA1 PRO 246 HA 0.01 0.11 0.29 -0.51 4.44 4.35 1xdsA1 PRO 246 HB2 0.02 0.00 -0.02 -0.04 2.28 2.24 1xdsA1 PRO 246 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 1xdsA1 PRO 246 HG2 0.02 0.02 -0.08 -0.04 2.03 1.95 1xdsA1 PRO 246 HG3 0.01 0.03 -0.03 -0.04 2.03 2.00 1xdsA1 PRO 246 HD2 0.01 0.06 0.09 -0.04 3.68 3.80 1xdsA1 PRO 246 HD3 0.01 0.13 0.12 -0.04 3.65 3.87 1xdsA1 VAL 247 H 0.03 0.15 -0.21 -0.55 8.24 7.66 1xdsA1 VAL 247 HA 0.05 0.15 0.57 -0.75 4.13 4.14 1xdsA1 VAL 247 HB 0.16 0.08 0.06 -0.04 2.12 2.37 1xdsA1 VAL 247 HG13 0.06 -0.02 -0.22 -0.04 0.97 0.76 1xdsA1 VAL 247 HG23 0.10 -0.02 -0.28 -0.04 0.95 0.70 1xdsA1 THR 248 H 0.08 0.12 0.12 -0.55 8.28 8.04 1xdsA1 THR 248 HA 0.02 0.28 0.92 -0.75 4.39 4.86 1xdsA1 THR 248 HB 0.04 0.13 -0.00 -0.04 4.32 4.44 1xdsA1 THR 248 HG23 0.02 -0.00 -0.09 -0.04 1.22 1.11 1xdsA1 ALA 249 H -0.00 0.66 0.27 -0.55 8.40 8.78 1xdsA1 ALA 249 HA 0.08 0.09 0.70 -0.75 4.34 4.46 1xdsA1 ALA 249 HB3 -0.35 0.06 -0.20 -0.04 1.41 0.88 1xdsA1 ASP 250 H 0.07 0.19 0.28 -0.55 8.40 8.40 1xdsA1 ASP 250 HA 0.05 0.13 0.80 -0.75 4.63 4.85 1xdsA1 ASP 250 HB2 0.07 0.06 0.13 -0.04 2.71 2.93 1xdsA1 ASP 250 HB3 0.07 0.04 0.09 -0.04 2.70 2.85 1xdsA1 VAL 251 H 0.04 0.53 0.26 -0.55 8.24 8.52 1xdsA1 VAL 251 HA 0.05 0.27 0.81 -0.75 4.13 4.50 1xdsA1 VAL 251 HB 0.19 -0.05 0.10 -0.04 2.12 2.33 1xdsA1 VAL 251 HG13 0.08 -0.00 -0.17 -0.04 0.97 0.83 1xdsA1 VAL 251 HG23 0.17 -0.02 -0.08 -0.04 0.95 0.97 1xdsA1 VAL 252 H 0.02 0.57 0.30 -0.55 8.24 8.58 1xdsA1 VAL 252 HA -0.02 0.23 1.03 -0.75 4.13 4.61 1xdsA1 VAL 252 HB -0.00 -0.04 0.09 -0.04 2.12 2.13 1xdsA1 VAL 252 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 1xdsA1 VAL 252 HG23 -0.02 0.03 -0.18 -0.04 0.95 0.74 1xdsA1 LEU 253 H 0.01 0.78 0.43 -0.55 8.37 9.05 1xdsA1 LEU 253 HA 0.04 0.26 1.00 -0.75 4.35 4.89 1xdsA1 LEU 253 HB2 0.08 0.01 -0.12 -0.04 1.64 1.57 1xdsA1 LEU 253 HB3 0.05 -0.02 0.13 -0.04 1.64 1.76 1xdsA1 LEU 253 HG 0.08 -0.07 -0.19 -0.04 1.64 1.41 1xdsA1 LEU 253 HD13 0.09 0.00 -0.14 -0.04 0.93 0.85 1xdsA1 LEU 253 HD23 0.10 0.01 -0.11 -0.04 0.89 0.85 1xdsA1 LEU 254 H 0.04 0.74 0.32 -0.55 8.37 8.92 1xdsA1 LEU 254 HA 0.02 0.27 0.79 -0.75 4.35 4.69 1xdsA1 LEU 254 HB2 -0.01 0.04 0.24 -0.04 1.64 1.87 1xdsA1 LEU 254 HB3 -0.02 -0.18 0.10 -0.04 1.64 1.50 1xdsA1 LEU 254 HG -0.06 0.05 -0.17 -0.04 1.64 1.43 1xdsA1 LEU 254 HD13 -0.12 -0.01 -0.09 -0.04 0.93 0.68 1xdsA1 LEU 254 HD23 -0.15 0.04 0.03 -0.04 0.89 0.76 1xdsA1 SER 255 H 0.10 0.37 -0.05 -0.55 8.46 8.33 1xdsA1 SER 255 HA 0.10 0.08 0.92 -0.75 4.49 4.84 1xdsA1 SER 255 HB2 0.12 -0.03 -0.07 -0.04 3.95 3.93 1xdsA1 SER 255 HB3 0.15 0.08 0.08 -0.04 3.93 4.20 1xdsA1 PHE 256 H -0.13 0.76 0.38 -0.55 8.34 8.80 1xdsA1 PHE 256 HA 0.08 -0.10 0.38 -0.75 4.62 4.22 1xdsA1 PHE 256 HB2 0.05 0.12 -0.21 -0.04 3.15 3.07 1xdsA1 PHE 256 HB3 0.09 0.01 0.18 -0.04 3.06 3.30 1xdsA1 PHE 256 HD2 -0.01 -0.02 -0.08 -0.04 7.28 7.13 1xdsA1 PHE 256 HE2 -0.25 -0.01 -0.12 -0.04 7.38 6.96 1xdsA1 PHE 256 HZ 0.05 -0.01 -0.19 -0.04 7.32 7.14 1xdsA1 VAL 257 H 0.08 -0.01 -0.28 -0.55 8.24 7.47 1xdsA1 VAL 257 HA 0.26 0.26 0.85 -0.75 4.13 4.75 1xdsA1 VAL 257 HB 0.02 -0.10 -0.01 -0.04 2.12 1.99 1xdsA1 VAL 257 HG13 -0.08 0.00 -0.18 -0.04 0.97 0.67 1xdsA1 VAL 257 HG23 0.17 0.09 -0.08 -0.04 0.95 1.09 1xdsA1 LEU 258 H 0.05 0.06 0.05 -0.55 8.37 7.99 1xdsA1 LEU 258 HA 0.20 0.09 0.18 -0.75 4.35 4.06 1xdsA1 LEU 258 HB2 0.02 -0.04 0.06 -0.04 1.64 1.63 1xdsA1 LEU 258 HB3 0.04 0.07 0.00 -0.04 1.64 1.71 1xdsA1 LEU 258 HG -0.02 -0.07 0.05 -0.04 1.64 1.56 1xdsA1 LEU 258 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.82 1xdsA1 LEU 258 HD23 -0.08 0.01 -0.03 -0.04 0.89 0.75 1xdsA1 LEU 259 H 0.07 -0.02 -0.24 -0.55 8.37 7.63 1xdsA1 LEU 259 HA 0.06 0.41 0.55 -0.75 4.35 4.62 1xdsA1 LEU 259 HB2 0.07 0.05 -0.04 -0.04 1.64 1.68 1xdsA1 LEU 259 HB3 0.05 -0.16 0.09 -0.04 1.64 1.58 1xdsA1 LEU 259 HG 0.10 0.12 -0.55 -0.04 1.64 1.27 1xdsA1 LEU 259 HD13 0.22 -0.00 -0.09 -0.04 0.93 1.01 1xdsA1 LEU 259 HD23 0.19 -0.02 -0.27 -0.04 0.89 0.75 1xdsA1 ASN 260 H 0.06 0.38 -0.44 -0.55 8.53 7.98 1xdsA1 ASN 260 HA -0.17 0.12 0.58 -0.75 4.76 4.53 1xdsA1 ASN 260 HB2 -0.57 0.11 -0.01 -0.04 2.88 2.37 1xdsA1 ASN 260 HB3 -0.54 -0.09 0.05 -0.04 2.79 2.17 1xdsA1 ASN 260 HD21 0.47 0.06 0.06 -0.04 7.03 7.58 1xdsA1 ASN 260 HD22 0.39 -0.08 0.05 -0.04 7.74 8.06 1xdsA1 TRP 261 H 0.13 0.47 -0.22 -0.55 7.97 7.80 1xdsA1 TRP 261 HA 0.14 0.19 0.89 -0.75 4.62 5.08 1xdsA1 TRP 261 HB2 0.05 0.06 -0.00 -0.04 3.23 3.29 1xdsA1 TRP 261 HB3 0.14 -0.17 -0.01 -0.04 3.23 3.15 1xdsA1 TRP 261 HD1 -0.01 0.08 -0.19 -0.04 7.22 7.06 1xdsA1 TRP 261 HE1 0.17 -0.02 -0.09 -0.04 10.20 10.23 1xdsA1 TRP 261 HE3 0.23 -0.05 0.02 -0.04 7.59 7.75 1xdsA1 TRP 261 HZ2 -0.06 -0.05 -0.05 -0.04 7.44 7.25 1xdsA1 TRP 261 HZ3 0.21 -0.02 -0.01 -0.04 7.13 7.27 1xdsA1 TRP 261 HH2 0.23 -0.07 -0.03 -0.04 7.19 7.28 1xdsA1 SER 262 H 0.39 0.05 0.15 -0.55 8.46 8.50 1xdsA1 SER 262 HA 0.12 0.26 0.60 -0.75 4.49 4.72 1xdsA1 SER 262 HB2 0.10 -0.03 0.18 -0.04 3.95 4.15 1xdsA1 SER 262 HB3 0.15 0.29 0.20 -0.04 3.93 4.53 1xdsA1 ASP 263 H 0.07 0.23 0.15 -0.55 8.40 8.31 1xdsA1 ASP 263 HA 0.06 0.09 0.37 -0.75 4.63 4.40 1xdsA1 ASP 263 HB2 0.04 -0.02 0.16 -0.04 2.71 2.85 1xdsA1 ASP 263 HB3 0.03 0.04 0.02 -0.04 2.70 2.74 1xdsA1 GLU 264 H 0.07 0.10 -0.20 -0.55 8.60 8.01 1xdsA1 GLU 264 HA 0.03 0.10 0.27 -0.75 4.29 3.93 1xdsA1 GLU 264 HB2 0.03 0.03 0.07 -0.04 2.09 2.19 1xdsA1 GLU 264 HB3 0.06 -0.03 0.06 -0.04 1.99 2.04 1xdsA1 GLU 264 HG2 0.02 0.01 -0.28 -0.04 2.34 2.05 1xdsA1 GLU 264 HG3 0.01 0.02 -0.00 -0.04 2.34 2.32 1xdsA1 ASP 265 H 0.14 0.11 -0.16 -0.55 8.40 7.94 1xdsA1 ASP 265 HA 0.11 0.10 0.51 -0.75 4.63 4.59 1xdsA1 ASP 265 HB2 0.40 -0.01 0.10 -0.04 2.71 3.16 1xdsA1 ASP 265 HB3 0.03 0.03 -0.02 -0.04 2.70 2.70 1xdsA1 ALA 266 H 0.14 0.65 -0.15 -0.55 8.40 8.50 1xdsA1 ALA 266 HA -0.09 -0.00 0.43 -0.75 4.34 3.92 1xdsA1 ALA 266 HB3 0.07 0.05 0.01 -0.04 1.41 1.50 1xdsA1 LEU 267 H 0.00 0.50 -0.26 -0.55 8.37 8.06 1xdsA1 LEU 267 HA -0.06 0.01 0.38 -0.75 4.35 3.93 1xdsA1 LEU 267 HB2 -0.01 0.06 0.09 -0.04 1.64 1.73 1xdsA1 LEU 267 HB3 -0.01 0.12 0.12 -0.04 1.64 1.83 1xdsA1 LEU 267 HG -0.03 -0.01 -0.13 -0.04 1.64 1.43 1xdsA1 LEU 267 HD13 -0.05 0.01 -0.07 -0.04 0.93 0.77 1xdsA1 LEU 267 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.78 1xdsA1 THR 268 H -0.02 0.34 -0.20 -0.55 8.28 7.86 1xdsA1 THR 268 HA -0.04 0.07 0.56 -0.75 4.39 4.23 1xdsA1 THR 268 HB 0.01 -0.02 0.10 -0.04 4.32 4.37 1xdsA1 THR 268 HG23 0.06 0.05 0.15 -0.04 1.22 1.44 1xdsA1 ILE 269 H -0.22 0.34 -0.30 -0.55 8.25 7.53 1xdsA1 ILE 269 HA -0.36 0.26 0.71 -0.75 4.18 4.04 1xdsA1 ILE 269 HB -0.41 0.11 0.12 -0.04 1.89 1.67 1xdsA1 ILE 269 HG12 -1.45 -0.01 -0.09 -0.04 1.49 -0.10 1xdsA1 ILE 269 HG13 -0.91 0.09 -0.03 -0.04 1.21 0.31 1xdsA1 ILE 269 HG23 -0.55 -0.03 -0.16 -0.04 0.93 0.15 1xdsA1 ILE 269 HD13 -1.22 -0.05 -0.15 -0.04 0.88 -0.58 1xdsA1 LEU 270 H -0.16 0.58 -0.03 -0.55 8.37 8.20 1xdsA1 LEU 270 HA -0.15 -0.02 0.40 -0.75 4.35 3.83 1xdsA1 LEU 270 HB2 -0.12 0.10 0.19 -0.04 1.64 1.77 1xdsA1 LEU 270 HB3 -0.14 -0.01 -0.01 -0.04 1.64 1.44 1xdsA1 LEU 270 HG -0.14 0.09 0.01 -0.04 1.64 1.56 1xdsA1 LEU 270 HD13 -0.14 -0.02 -0.19 -0.04 0.93 0.54 1xdsA1 LEU 270 HD23 -0.20 -0.02 -0.05 -0.04 0.89 0.58 1xdsA1 ARG 271 H -0.09 0.55 -0.11 -0.55 8.46 8.26 1xdsA1 ARG 271 HA -0.06 0.09 0.40 -0.75 4.34 4.02 1xdsA1 ARG 271 HB2 -0.05 0.04 0.11 -0.04 1.90 1.96 1xdsA1 ARG 271 HB3 -0.04 -0.02 0.02 -0.04 1.80 1.72 1xdsA1 ARG 271 HG2 -0.04 0.05 0.09 -0.04 1.67 1.73 1xdsA1 ARG 271 HG3 -0.06 0.07 0.11 -0.04 1.67 1.75 1xdsA1 ARG 271 HD2 -0.03 -0.03 -0.08 -0.04 3.22 3.04 1xdsA1 ARG 271 HD3 -0.02 -0.04 -0.00 -0.04 3.22 3.11 1xdsA1 GLY 272 H -0.09 0.34 -0.36 -0.55 8.43 7.78 1xdsA1 GLY 272 HA2 -0.04 -0.02 0.47 -0.51 4.01 3.92 1xdsA1 GLY 272 HA3 -0.07 0.15 0.27 -0.51 4.01 3.85 1xdsA1 CYS 273 H -0.10 0.53 -0.24 -0.55 8.50 8.14 1xdsA1 CYS 273 HA -0.05 0.01 0.41 -0.75 4.58 4.20 1xdsA1 CYS 273 HB2 -0.09 0.14 0.11 -0.04 2.97 3.08 1xdsA1 CYS 273 HB3 -0.06 -0.08 -0.06 -0.04 2.97 2.73 1xdsA1 VAL 274 H -0.06 0.56 -0.07 -0.55 8.24 8.12 1xdsA1 VAL 274 HA -0.03 -0.02 0.44 -0.75 4.13 3.77 1xdsA1 VAL 274 HB -0.04 0.09 0.17 -0.04 2.12 2.29 1xdsA1 VAL 274 HG13 -0.02 -0.00 -0.11 -0.04 0.97 0.80 1xdsA1 VAL 274 HG23 -0.06 0.06 -0.07 -0.04 0.95 0.84 1xdsA1 ARG 275 H -0.03 0.41 -0.29 -0.55 8.46 7.99 1xdsA1 ARG 275 HA -0.01 0.02 0.32 -0.75 4.34 3.92 1xdsA1 ARG 275 HB2 -0.02 0.19 0.19 -0.04 1.90 2.21 1xdsA1 ARG 275 HB3 -0.01 -0.01 -0.01 -0.04 1.80 1.73 1xdsA1 ARG 275 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.59 1xdsA1 ARG 275 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.64 1xdsA1 ARG 275 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1xdsA1 ARG 275 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.13 1xdsA1 ALA 276 H -0.02 0.25 -0.32 -0.55 8.40 7.76 1xdsA1 ALA 276 HA 0.00 0.08 0.60 -0.75 4.34 4.27 1xdsA1 ALA 276 HB3 -0.01 -0.00 0.13 -0.04 1.41 1.49 1xdsA1 LEU 277 H -0.01 0.29 -0.51 -0.55 8.37 7.60 1xdsA1 LEU 277 HA 0.01 0.06 0.63 -0.75 4.35 4.29 1xdsA1 LEU 277 HB2 -0.00 0.11 0.18 -0.04 1.64 1.88 1xdsA1 LEU 277 HB3 0.01 0.02 0.13 -0.04 1.64 1.76 1xdsA1 LEU 277 HG 0.02 0.01 -0.09 -0.04 1.64 1.54 1xdsA1 LEU 277 HD13 0.02 -0.00 -0.26 -0.04 0.93 0.65 1xdsA1 LEU 277 HD23 0.02 -0.03 -0.17 -0.04 0.89 0.67 1xdsA1 GLU 278 H 0.02 0.42 0.21 -0.55 8.60 8.71 1xdsA1 GLU 278 HA 0.02 0.09 0.47 -0.75 4.29 4.12 1xdsA1 GLU 278 HB2 0.04 -0.01 -0.14 -0.04 2.09 1.95 1xdsA1 GLU 278 HB3 0.03 0.08 -0.09 -0.04 1.99 1.97 1xdsA1 GLU 278 HG2 0.03 -0.02 -0.01 -0.04 2.34 2.31 1xdsA1 GLU 278 HG3 0.04 0.03 -0.07 -0.04 2.34 2.29 1xdsA1 PRO 279 HA 0.02 0.00 0.45 -0.51 4.44 4.40 1xdsA1 PRO 279 HB2 0.02 0.01 0.07 -0.04 2.28 2.34 1xdsA1 PRO 279 HB3 0.01 -0.01 0.10 -0.04 2.02 2.09 1xdsA1 PRO 279 HG2 0.01 0.00 0.09 -0.04 2.03 2.10 1xdsA1 PRO 279 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 1xdsA1 PRO 279 HD2 0.02 0.06 0.18 -0.04 3.68 3.90 1xdsA1 PRO 279 HD3 0.02 0.20 0.19 -0.04 3.65 4.01 1xdsA1 GLY 280 H 0.02 0.09 0.22 -0.55 8.43 8.21 1xdsA1 GLY 280 HA2 0.02 -0.03 0.39 -0.51 4.01 3.88 1xdsA1 GLY 280 HA3 0.02 0.03 0.50 -0.51 4.01 4.05 1xdsA1 GLY 281 H 0.03 0.38 -0.09 -0.55 8.43 8.19 1xdsA1 GLY 281 HA2 0.04 0.13 0.49 -0.51 4.01 4.16 1xdsA1 GLY 281 HA3 0.03 0.02 0.36 -0.51 4.01 3.92 1xdsA1 ARG 282 H 0.05 0.48 0.36 -0.55 8.46 8.79 1xdsA1 ARG 282 HA 0.06 0.35 1.02 -0.75 4.34 5.01 1xdsA1 ARG 282 HB2 0.06 -0.06 0.14 -0.04 1.90 2.01 1xdsA1 ARG 282 HB3 0.05 -0.08 0.03 -0.04 1.80 1.76 1xdsA1 ARG 282 HG2 0.06 0.09 -0.33 -0.04 1.67 1.44 1xdsA1 ARG 282 HG3 0.09 -0.10 -0.06 -0.04 1.67 1.57 1xdsA1 ARG 282 HD2 0.04 -0.08 -0.09 -0.04 3.22 3.05 1xdsA1 ARG 282 HD3 0.04 0.29 0.06 -0.04 3.22 3.56 1xdsA1 LEU 283 H 0.11 0.55 0.26 -0.55 8.37 8.75 1xdsA1 LEU 283 HA 0.04 0.23 1.01 -0.75 4.35 4.88 1xdsA1 LEU 283 HB2 0.03 0.06 -0.05 -0.04 1.64 1.64 1xdsA1 LEU 283 HB3 0.16 -0.09 0.07 -0.04 1.64 1.74 1xdsA1 LEU 283 HG 0.10 -0.03 -0.45 -0.04 1.64 1.21 1xdsA1 LEU 283 HD13 -0.01 0.04 -0.15 -0.04 0.93 0.77 1xdsA1 LEU 283 HD23 -0.13 -0.01 -0.14 -0.04 0.89 0.56 1xdsA1 LEU 284 H 0.02 0.79 0.35 -0.55 8.37 8.98 1xdsA1 LEU 284 HA 0.03 0.25 0.98 -0.75 4.35 4.86 1xdsA1 LEU 284 HB2 -0.01 -0.04 0.13 -0.04 1.64 1.68 1xdsA1 LEU 284 HB3 -0.04 -0.04 -0.10 -0.04 1.64 1.42 1xdsA1 LEU 284 HG -0.19 0.07 -0.15 -0.04 1.64 1.33 1xdsA1 LEU 284 HD13 -0.58 -0.01 -0.13 -0.04 0.93 0.17 1xdsA1 LEU 284 HD23 -0.27 0.00 -0.15 -0.04 0.89 0.43 1xdsA1 VAL 285 H 0.13 0.70 0.28 -0.55 8.24 8.81 1xdsA1 VAL 285 HA 0.06 0.22 1.00 -0.75 4.13 4.65 1xdsA1 VAL 285 HB 0.24 -0.04 0.17 -0.04 2.12 2.45 1xdsA1 VAL 285 HG13 0.03 -0.03 -0.14 -0.04 0.97 0.79 1xdsA1 VAL 285 HG23 0.13 0.02 -0.12 -0.04 0.95 0.94 1xdsA1 LEU 286 H 0.03 0.58 0.24 -0.55 8.37 8.67 1xdsA1 LEU 286 HA 0.11 0.40 1.18 -0.75 4.35 5.29 1xdsA1 LEU 286 HB2 0.12 -0.13 0.20 -0.04 1.64 1.78 1xdsA1 LEU 286 HB3 0.25 0.06 0.04 -0.04 1.64 1.96 1xdsA1 LEU 286 HG 0.14 -0.03 -0.11 -0.04 1.64 1.60 1xdsA1 LEU 286 HD13 0.27 0.01 -0.11 -0.04 0.93 1.06 1xdsA1 LEU 286 HD23 0.11 -0.03 -0.39 -0.04 0.89 0.54 1xdsA1 ASP 287 H -0.02 0.56 0.26 -0.55 8.40 8.66 1xdsA1 ASP 287 HA -1.34 0.11 0.70 -0.75 4.63 3.35 1xdsA1 ASP 287 HB2 -0.17 -0.04 -0.36 -0.04 2.71 2.10 1xdsA1 ASP 287 HB3 -0.11 0.11 -0.16 -0.04 2.70 2.50 1xdsA1 ARG 288 H -0.09 0.17 0.16 -0.55 8.46 8.16 1xdsA1 ARG 288 HA 0.13 0.06 0.73 -0.75 4.34 4.51 1xdsA1 ARG 288 HB2 0.38 0.07 0.12 -0.04 1.90 2.43 1xdsA1 ARG 288 HB3 0.15 -0.00 0.19 -0.04 1.80 2.10 1xdsA1 ARG 288 HG2 0.10 0.05 -0.03 -0.04 1.67 1.74 1xdsA1 ARG 288 HG3 0.03 -0.11 -0.17 -0.04 1.67 1.38 1xdsA1 ARG 288 HD2 -0.07 -0.13 -0.00 -0.04 3.22 2.98 1xdsA1 ARG 288 HD3 -0.44 0.23 0.07 -0.04 3.22 3.04 1xdsA1 ALA 289 H 0.03 0.16 -0.01 -0.55 8.40 8.04 1xdsA1 ALA 289 HA 0.02 0.36 0.79 -0.75 4.34 4.77 1xdsA1 ALA 289 HB3 0.03 -0.01 -0.07 -0.04 1.41 1.32 1xdsA1 ASP 290 H 0.02 0.29 -0.01 -0.55 8.40 8.14 1xdsA1 ASP 290 HA -0.00 0.07 0.36 -0.75 4.63 4.30 1xdsA1 ASP 290 HB2 0.01 -0.01 0.05 -0.04 2.71 2.72 1xdsA1 ASP 290 HB3 0.01 0.05 -0.07 -0.04 2.70 2.64 1xdsA1 VAL 291 H -0.00 0.25 0.26 -0.55 8.24 8.19 1xdsA1 VAL 291 HA 0.00 0.10 0.78 -0.75 4.13 4.25 1xdsA1 VAL 291 HB -0.01 0.02 0.12 -0.04 2.12 2.20 1xdsA1 VAL 291 HG13 -0.01 -0.05 -0.06 -0.04 0.97 0.81 1xdsA1 VAL 291 HG23 -0.00 0.06 -0.08 -0.04 0.95 0.89 1xdsA1 GLU 292 H 0.00 0.18 0.13 -0.55 8.60 8.37 1xdsA1 GLU 292 HA 0.00 0.07 0.26 -0.75 4.29 3.86 1xdsA1 GLU 292 HB2 0.00 -0.01 0.13 -0.04 2.09 2.16 1xdsA1 GLU 292 HB3 0.00 0.08 0.02 -0.04 1.99 2.05 1xdsA1 GLU 292 HG2 0.00 -0.08 0.10 -0.04 2.34 2.33 1xdsA1 GLU 292 HG3 0.00 0.05 0.06 -0.04 2.34 2.41 1xdsA1 GLY 293 H -0.00 0.06 -0.21 -0.55 8.43 7.73 1xdsA1 GLY 293 HA2 -0.00 0.24 0.96 -0.51 4.01 4.70 1xdsA1 GLY 293 HA3 -0.00 0.04 0.33 -0.51 4.01 3.87 1xdsA1 ASP 294 H -0.01 0.54 -0.05 -0.55 8.40 8.33 1xdsA1 ASP 294 HA -0.01 0.06 0.38 -0.75 4.63 4.30 1xdsA1 ASP 294 HB2 -0.01 0.12 0.17 -0.04 2.71 2.95 1xdsA1 ASP 294 HB3 -0.02 -0.16 -0.08 -0.04 2.70 2.41 1xdsA1 GLY 295 H -0.00 0.09 -0.42 -0.55 8.43 7.55 1xdsA1 GLY 295 HA2 0.00 0.01 0.24 -0.51 4.01 3.75 1xdsA1 GLY 295 HA3 -0.00 0.16 0.59 -0.51 4.01 4.24 1xdsA1 ALA 296 H -0.00 -0.07 -0.34 -0.55 8.40 7.43 1xdsA1 ALA 296 HA -0.00 0.13 0.36 -0.75 4.34 4.08 1xdsA1 ALA 296 HB3 -0.04 0.00 -0.03 -0.04 1.41 1.31 1xdsA1 ASP 297 H 0.06 0.16 0.14 -0.55 8.40 8.22 1xdsA1 ASP 297 HA 0.09 0.09 0.37 -0.75 4.63 4.42 1xdsA1 ASP 297 HB2 0.16 0.13 0.15 -0.04 2.71 3.11 1xdsA1 ASP 297 HB3 0.38 0.02 0.23 -0.04 2.70 3.28 1xdsA1 ARG 298 H 0.07 0.24 0.23 -0.55 8.46 8.45 1xdsA1 ARG 298 HA 0.05 0.03 0.36 -0.75 4.34 4.03 1xdsA1 ARG 298 HB2 0.03 0.04 0.09 -0.04 1.90 2.02 1xdsA1 ARG 298 HB3 0.02 0.02 0.09 -0.04 1.80 1.88 1xdsA1 ARG 298 HG2 0.03 0.16 0.08 -0.04 1.67 1.89 1xdsA1 ARG 298 HG3 0.02 0.03 0.02 -0.04 1.67 1.70 1xdsA1 ARG 298 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.17 1xdsA1 ARG 298 HD3 0.02 -0.03 -0.13 -0.04 3.22 3.04 1xdsA1 PHE 299 H 0.14 0.08 -0.23 -0.55 8.34 7.78 1xdsA1 PHE 299 HA -0.12 0.12 0.57 -0.75 4.62 4.43 1xdsA1 PHE 299 HB2 -0.18 0.02 0.09 -0.04 3.15 3.04 1xdsA1 PHE 299 HB3 -0.40 -0.01 0.05 -0.04 3.06 2.65 1xdsA1 PHE 299 HD2 -0.92 -0.01 -0.13 -0.04 7.28 6.18 1xdsA1 PHE 299 HE2 -0.28 0.04 -0.04 -0.04 7.38 7.06 1xdsA1 PHE 299 HZ -0.17 0.07 -0.03 -0.04 7.32 7.15 1xdsA1 PHE 300 H 0.21 0.24 -0.13 -0.55 8.34 8.11 1xdsA1 PHE 300 HA 0.07 0.10 0.49 -0.75 4.62 4.53 1xdsA1 PHE 300 HB2 0.14 0.06 0.15 -0.04 3.15 3.46 1xdsA1 PHE 300 HB3 0.40 0.03 0.06 -0.04 3.06 3.52 1xdsA1 PHE 300 HD2 0.17 -0.05 0.07 -0.04 7.28 7.43 1xdsA1 PHE 300 HE2 0.08 0.00 0.02 -0.04 7.38 7.44 1xdsA1 PHE 300 HZ 0.00 0.02 0.02 -0.04 7.32 7.32 1xdsA1 SER 301 H 0.12 0.19 -0.17 -0.55 8.46 8.06 1xdsA1 SER 301 HA 0.12 0.06 0.43 -0.75 4.49 4.35 1xdsA1 SER 301 HB2 0.02 0.10 0.08 -0.04 3.95 4.11 1xdsA1 SER 301 HB3 0.03 -0.02 -0.06 -0.04 3.93 3.84 1xdsA1 THR 302 H -0.07 0.51 -0.18 -0.55 8.28 7.99 1xdsA1 THR 302 HA -0.04 0.07 0.46 -0.75 4.39 4.12 1xdsA1 THR 302 HB -0.10 0.01 0.03 -0.04 4.32 4.21 1xdsA1 THR 302 HG23 -0.04 0.01 0.03 -0.04 1.22 1.18 1xdsA1 LEU 303 H -0.31 0.52 -0.03 -0.55 8.37 8.00 1xdsA1 LEU 303 HA -0.26 0.05 0.41 -0.75 4.35 3.79 1xdsA1 LEU 303 HB2 -0.81 0.05 0.13 -0.04 1.64 0.98 1xdsA1 LEU 303 HB3 -0.21 -0.02 0.17 -0.04 1.64 1.54 1xdsA1 LEU 303 HG -0.10 0.01 -0.24 -0.04 1.64 1.26 1xdsA1 LEU 303 HD13 -0.26 -0.00 -0.00 -0.04 0.93 0.63 1xdsA1 LEU 303 HD23 0.05 -0.00 -0.05 -0.04 0.89 0.85 1xdsA1 LEU 304 H 0.03 0.43 -0.14 -0.55 8.37 8.14 1xdsA1 LEU 304 HA 0.01 0.03 0.39 -0.75 4.35 4.03 1xdsA1 LEU 304 HB2 0.17 0.02 0.12 -0.04 1.64 1.90 1xdsA1 LEU 304 HB3 0.17 0.07 0.10 -0.04 1.64 1.94 1xdsA1 LEU 304 HG 0.12 0.01 -0.17 -0.04 1.64 1.56 1xdsA1 LEU 304 HD13 0.08 -0.00 0.01 -0.04 0.93 0.97 1xdsA1 LEU 304 HD23 0.31 -0.03 -0.02 -0.04 0.89 1.11 1xdsA1 ASP 305 H 0.01 0.26 -0.41 -0.55 8.40 7.71 1xdsA1 ASP 305 HA 0.00 -0.08 0.46 -0.75 4.63 4.26 1xdsA1 ASP 305 HB2 0.02 0.00 0.18 -0.04 2.71 2.87 1xdsA1 ASP 305 HB3 -0.02 0.07 0.23 -0.04 2.70 2.95 1xdsA1 LEU 306 H -0.04 0.54 -0.10 -0.55 8.37 8.23 1xdsA1 LEU 306 HA -0.01 0.02 0.40 -0.75 4.35 4.01 1xdsA1 LEU 306 HB2 0.02 0.09 0.16 -0.04 1.64 1.87 1xdsA1 LEU 306 HB3 0.23 -0.07 0.01 -0.04 1.64 1.78 1xdsA1 LEU 306 HG -0.04 0.16 0.06 -0.04 1.64 1.78 1xdsA1 LEU 306 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.82 1xdsA1 LEU 306 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 1xdsA1 ARG 307 H -0.05 0.48 -0.19 -0.55 8.46 8.15 1xdsA1 ARG 307 HA -0.42 -0.02 0.36 -0.75 4.34 3.51 1xdsA1 ARG 307 HB2 -0.15 0.15 0.15 -0.04 1.90 2.01 1xdsA1 ARG 307 HB3 -0.56 -0.08 0.09 -0.04 1.80 1.21 1xdsA1 ARG 307 HG2 -0.09 -0.04 -0.01 -0.04 1.67 1.49 1xdsA1 ARG 307 HG3 -0.08 0.11 -0.03 -0.04 1.67 1.62 1xdsA1 ARG 307 HD2 0.08 -0.04 -0.06 -0.04 3.22 3.16 1xdsA1 ARG 307 HD3 0.26 -0.02 -0.01 -0.04 3.22 3.41 1xdsA1 LEU 309 HA -0.06 0.01 0.32 -0.75 4.35 3.87 1xdsA1 LEU 309 HB2 -0.05 0.02 0.13 -0.04 1.64 1.70 1xdsA1 LEU 309 HB3 -0.08 0.03 0.12 -0.04 1.64 1.67 1xdsA1 LEU 309 HG -0.06 -0.04 -0.26 -0.04 1.64 1.24 1xdsA1 LEU 309 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1xdsA1 LEU 309 HD23 -0.02 -0.03 -0.05 -0.04 0.89 0.75 1xdsA1 THR 310 H -0.26 0.66 -0.60 -0.55 8.28 7.53 1xdsA1 THR 310 HA -0.18 -0.04 0.25 -0.75 4.39 3.66 1xdsA1 THR 310 HB -0.84 0.06 0.08 -0.04 4.32 3.58 1xdsA1 THR 310 HG23 -0.77 -0.06 -0.17 -0.04 1.22 0.19 1xdsA1 PHE 311 H -0.17 0.62 0.15 -0.55 8.34 8.40 1xdsA1 PHE 311 HA -0.01 0.00 0.44 -0.75 4.62 4.30 1xdsA1 PHE 311 HB2 -0.33 0.17 0.15 -0.04 3.15 3.09 1xdsA1 PHE 311 HB3 -0.51 -0.16 0.14 -0.04 3.06 2.50 1xdsA1 PHE 311 HD2 -0.14 -0.07 -0.15 -0.04 7.28 6.88 1xdsA1 PHE 311 HE2 0.24 0.01 -0.14 -0.04 7.38 7.45 1xdsA1 PHE 311 HZ 0.32 -0.00 -0.12 -0.04 7.32 7.49 1xdsA1 GLY 313 HA2 -0.01 0.14 0.25 -0.51 4.01 3.88 1xdsA1 GLY 313 HA3 0.02 -0.16 0.31 -0.51 4.01 3.67 1xdsA1 GLY 314 H -0.08 0.15 0.00 -0.55 8.43 7.95 1xdsA1 GLY 314 HA2 0.02 -0.08 -0.04 -0.51 4.01 3.40 1xdsA1 GLY 314 HA3 -0.08 0.07 0.01 -0.51 4.01 3.50 1xdsA1 ARG 315 H 0.03 0.26 0.09 -0.55 8.46 8.29 1xdsA1 ARG 315 HA 0.00 0.17 0.45 -0.75 4.34 4.21 1xdsA1 ARG 315 HB2 0.02 -0.01 0.07 -0.04 1.90 1.94 1xdsA1 ARG 315 HB3 0.02 0.16 -0.11 -0.04 1.80 1.83 1xdsA1 ARG 315 HG2 0.06 0.10 -0.03 -0.04 1.67 1.76 1xdsA1 ARG 315 HG3 0.04 -0.10 -0.25 -0.04 1.67 1.32 1xdsA1 ARG 315 HD2 0.04 -0.10 -0.02 -0.04 3.22 3.10 1xdsA1 ARG 315 HD3 0.03 -0.10 -0.06 -0.04 3.22 3.05 1xdsA1 VAL 316 H 0.02 0.21 0.15 -0.55 8.24 8.07 1xdsA1 VAL 316 HA 0.05 0.04 0.86 -0.75 4.13 4.32 1xdsA1 VAL 316 HB 0.04 0.02 0.15 -0.04 2.12 2.29 1xdsA1 VAL 316 HG13 0.07 -0.02 -0.15 -0.04 0.97 0.83 1xdsA1 VAL 316 HG23 0.10 0.02 -0.09 -0.04 0.95 0.94 1xdsA1 ARG 317 H 0.04 0.21 0.16 -0.55 8.46 8.32 1xdsA1 ARG 317 HA 0.03 0.11 0.78 -0.75 4.34 4.50 1xdsA1 ARG 317 HB2 0.03 -0.01 0.02 -0.04 1.90 1.90 1xdsA1 ARG 317 HB3 0.03 -0.08 -0.08 -0.04 1.80 1.64 1xdsA1 ARG 317 HG2 0.03 0.03 -0.22 -0.04 1.67 1.47 1xdsA1 ARG 317 HG3 0.04 0.16 -0.33 -0.04 1.67 1.49 1xdsA1 ARG 317 HD2 0.02 -0.05 -0.26 -0.04 3.22 2.89 1xdsA1 ARG 317 HD3 0.03 -0.01 -0.13 -0.04 3.22 3.07 1xdsA1 THR 318 H 0.02 0.14 0.14 -0.55 8.28 8.03 1xdsA1 THR 318 HA 0.02 0.00 0.66 -0.75 4.39 4.32 1xdsA1 THR 318 HB 0.02 0.23 0.17 -0.04 4.32 4.69 1xdsA1 THR 318 HG23 0.01 0.03 0.03 -0.04 1.22 1.26 1xdsA1 ARG 319 H 0.02 0.61 -0.11 -0.55 8.46 8.43 1xdsA1 ARG 319 HA 0.04 0.08 0.39 -0.75 4.34 4.09 1xdsA1 ARG 319 HB2 0.01 0.22 -0.05 -0.04 1.90 2.04 1xdsA1 ARG 319 HB3 0.01 -0.05 0.06 -0.04 1.80 1.79 1xdsA1 ARG 319 HG2 0.02 -0.03 -0.04 -0.04 1.67 1.58 1xdsA1 ARG 319 HG3 -0.00 0.05 -0.05 -0.04 1.67 1.62 1xdsA1 ARG 319 HD2 0.01 -0.04 -0.08 -0.04 3.22 3.06 1xdsA1 ARG 319 HD3 0.02 -0.03 -0.44 -0.04 3.22 2.73 1xdsA1 ASP 320 H 0.02 0.13 -0.16 -0.55 8.40 7.85 1xdsA1 ASP 320 HA 0.03 0.10 0.31 -0.75 4.63 4.33 1xdsA1 ASP 320 HB2 0.02 -0.03 0.06 -0.04 2.71 2.71 1xdsA1 ASP 320 HB3 0.02 0.07 -0.00 -0.04 2.70 2.74 1xdsA1 GLU 321 H 0.03 0.05 -0.29 -0.55 8.60 7.83 1xdsA1 GLU 321 HA 0.02 0.08 0.43 -0.75 4.29 4.06 1xdsA1 GLU 321 HB2 0.02 -0.06 0.14 -0.04 2.09 2.15 1xdsA1 GLU 321 HB3 0.02 0.08 -0.04 -0.04 1.99 2.01 1xdsA1 GLU 321 HG2 0.02 0.07 0.03 -0.04 2.34 2.42 1xdsA1 GLU 321 HG3 0.02 -0.05 0.00 -0.04 2.34 2.27 1xdsA1 VAL 322 H 0.04 0.55 -0.21 -0.55 8.24 8.08 1xdsA1 VAL 322 HA 0.02 0.05 0.38 -0.75 4.13 3.82 1xdsA1 VAL 322 HB 0.10 0.07 0.04 -0.04 2.12 2.29 1xdsA1 VAL 322 HG13 0.09 -0.01 -0.16 -0.04 0.97 0.85 1xdsA1 VAL 322 HG23 0.04 0.05 -0.13 -0.04 0.95 0.86 1xdsA1 VAL 323 H 0.09 0.60 -0.11 -0.55 8.24 8.27 1xdsA1 VAL 323 HA 0.27 0.04 0.36 -0.75 4.13 4.04 1xdsA1 VAL 323 HB 0.08 0.03 0.11 -0.04 2.12 2.30 1xdsA1 VAL 323 HG13 0.13 -0.01 -0.06 -0.04 0.97 0.99 1xdsA1 VAL 323 HG23 0.15 0.02 -0.02 -0.04 0.95 1.06 1xdsA1 ASP 324 H 0.04 0.66 -0.10 -0.55 8.40 8.46 1xdsA1 ASP 324 HA 0.02 0.03 0.48 -0.75 4.63 4.41 1xdsA1 ASP 324 HB2 0.02 0.05 0.18 -0.04 2.71 2.92 1xdsA1 ASP 324 HB3 0.01 -0.02 -0.00 -0.04 2.70 2.64 1xdsA1 LEU 325 H 0.00 0.58 -0.12 -0.55 8.37 8.29 1xdsA1 LEU 325 HA -0.02 -0.01 0.39 -0.75 4.35 3.95 1xdsA1 LEU 325 HB2 -0.01 0.02 0.13 -0.04 1.64 1.74 1xdsA1 LEU 325 HB3 -0.04 0.12 0.13 -0.04 1.64 1.81 1xdsA1 LEU 325 HG -0.06 -0.01 -0.25 -0.04 1.64 1.29 1xdsA1 LEU 325 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.92 1xdsA1 LEU 325 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.71 1xdsA1 ALA 326 H -0.10 0.59 -0.22 -0.55 8.40 8.12 1xdsA1 ALA 326 HA -0.25 -0.01 0.35 -0.75 4.34 3.69 1xdsA1 ALA 326 HB3 -0.60 0.02 -0.02 -0.04 1.41 0.77 1xdsA1 GLY 327 H -0.04 0.46 -0.20 -0.55 8.43 8.10 1xdsA1 GLY 327 HA2 -0.01 0.19 0.55 -0.51 4.01 4.24 1xdsA1 GLY 327 HA3 -0.00 0.04 0.36 -0.51 4.01 3.91 1xdsA1 SER 328 H -0.04 0.41 -0.21 -0.55 8.46 8.07 1xdsA1 SER 328 HA -0.02 0.03 0.43 -0.75 4.49 4.17 1xdsA1 SER 328 HB2 -0.03 0.18 0.11 -0.04 3.95 4.16 1xdsA1 SER 328 HB3 -0.02 -0.06 0.05 -0.04 3.93 3.86 1xdsA1 ALA 329 H -0.07 0.29 -0.27 -0.55 8.40 7.79 1xdsA1 ALA 329 HA -0.05 0.10 0.72 -0.75 4.34 4.35 1xdsA1 ALA 329 HB3 -0.10 0.00 0.01 -0.04 1.41 1.29 1xdsA1 GLY 330 H -0.04 0.26 -0.49 -0.55 8.43 7.61 1xdsA1 GLY 330 HA2 -0.01 0.05 0.24 -0.51 4.01 3.78 1xdsA1 GLY 330 HA3 -0.02 0.08 0.54 -0.51 4.01 4.10 1xdsA1 LEU 331 H -0.05 0.42 0.17 -0.55 8.37 8.36 1xdsA1 LEU 331 HA 0.03 0.24 0.81 -0.75 4.35 4.68 1xdsA1 LEU 331 HB2 -0.26 0.01 -0.15 -0.04 1.64 1.20 1xdsA1 LEU 331 HB3 -0.05 -0.06 -0.20 -0.04 1.64 1.28 1xdsA1 LEU 331 HG -0.09 0.05 -0.42 -0.04 1.64 1.15 1xdsA1 LEU 331 HD13 -0.29 -0.01 -0.13 -0.04 0.93 0.45 1xdsA1 LEU 331 HD23 0.02 0.01 -0.37 -0.04 0.89 0.51 1xdsA1 ALA 332 H 0.14 0.55 0.31 -0.55 8.40 8.85 1xdsA1 ALA 332 HA 0.14 0.11 0.86 -0.75 4.34 4.70 1xdsA1 ALA 332 HB3 0.06 0.02 0.01 -0.04 1.41 1.45 1xdsA1 LEU 333 H 0.10 0.11 0.14 -0.55 8.37 8.17 1xdsA1 LEU 333 HA -0.40 0.17 0.63 -0.75 4.35 4.00 1xdsA1 LEU 333 HB2 -0.08 -0.03 0.06 -0.04 1.64 1.55 1xdsA1 LEU 333 HB3 -0.07 -0.03 0.09 -0.04 1.64 1.59 1xdsA1 LEU 333 HG -0.46 0.19 0.10 -0.04 1.64 1.43 1xdsA1 LEU 333 HD13 -0.32 -0.02 -0.07 -0.04 0.93 0.48 1xdsA1 LEU 333 HD23 -0.12 -0.02 -0.36 -0.04 0.89 0.35 1xdsA1 ALA 334 H -0.21 0.69 0.44 -0.55 8.40 8.76 1xdsA1 ALA 334 HA -0.05 0.13 0.75 -0.75 4.34 4.42 1xdsA1 ALA 334 HB3 -0.04 -0.01 -0.05 -0.04 1.41 1.28 1xdsA1 SER 335 H -0.16 0.34 0.33 -0.55 8.46 8.42 1xdsA1 SER 335 HA -0.08 0.10 0.45 -0.75 4.49 4.21 1xdsA1 SER 335 HB2 -0.05 -0.00 0.07 -0.04 3.95 3.92 1xdsA1 SER 335 HB3 -0.06 0.15 0.06 -0.04 3.93 4.05 1xdsA1 GLU 336 H -0.06 0.31 0.21 -0.55 8.60 8.51 1xdsA1 GLU 336 HA -0.07 0.36 1.02 -0.75 4.29 4.84 1xdsA1 GLU 336 HB2 -0.06 -0.00 0.03 -0.04 2.09 2.02 1xdsA1 GLU 336 HB3 -0.10 0.01 -0.14 -0.04 1.99 1.72 1xdsA1 GLU 336 HG2 -0.05 -0.02 0.08 -0.04 2.34 2.31 1xdsA1 GLU 336 HG3 -0.04 0.00 -0.09 -0.04 2.34 2.17 1xdsA1 ARG 337 H -0.03 0.53 0.36 -0.55 8.46 8.76 1xdsA1 ARG 337 HA -0.04 0.13 0.90 -0.75 4.34 4.58 1xdsA1 ARG 337 HB2 -0.01 -0.00 0.07 -0.04 1.90 1.92 1xdsA1 ARG 337 HB3 -0.03 0.09 -0.09 -0.04 1.80 1.73 1xdsA1 ARG 337 HG2 -0.03 0.04 0.09 -0.04 1.67 1.74 1xdsA1 ARG 337 HG3 -0.03 0.04 0.01 -0.04 1.67 1.64 1xdsA1 ARG 337 HD2 0.00 0.09 -0.00 -0.04 3.22 3.27 1xdsA1 ARG 337 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.14 1xdsA1 THR 338 H -0.06 0.16 0.20 -0.55 8.28 8.04 1xdsA1 THR 338 HA -0.12 0.17 0.99 -0.75 4.39 4.68 1xdsA1 THR 338 HB -0.07 -0.01 0.18 -0.04 4.32 4.39 1xdsA1 THR 338 HG23 -0.10 0.03 0.06 -0.04 1.22 1.17 1xdsA1 SER 339 H -0.41 0.55 0.26 -0.55 8.46 8.31 1xdsA1 SER 339 HA -0.18 0.16 0.26 -0.75 4.49 3.97 1xdsA1 SER 339 HB2 -0.21 0.01 -0.09 -0.04 3.95 3.62 1xdsA1 SER 339 HB3 -0.69 -0.04 0.03 -0.04 3.93 3.19 1xdsA1 GLY 340 H -0.21 0.23 0.08 -0.55 8.43 7.98 1xdsA1 GLY 340 HA2 0.07 0.02 0.48 -0.51 4.01 4.08 1xdsA1 GLY 340 HA3 -0.03 0.09 0.44 -0.51 4.01 4.01 1xdsA1 SER 341 H 0.39 0.31 0.17 -0.55 8.46 8.78 1xdsA1 SER 341 HA 0.18 0.02 0.45 -0.75 4.49 4.38 1xdsA1 SER 341 HB2 0.13 0.06 0.14 -0.04 3.95 4.24 1xdsA1 SER 341 HB3 0.13 0.09 0.13 -0.04 3.93 4.24 1xdsA1 THR 342 H 0.07 0.13 0.20 -0.55 8.28 8.13 1xdsA1 THR 342 HA 0.04 0.14 0.53 -0.75 4.39 4.35 1xdsA1 THR 342 HB 0.04 0.03 -0.05 -0.04 4.32 4.31 1xdsA1 THR 342 HG23 0.03 0.00 0.04 -0.04 1.22 1.26 1xdsA1 THR 343 H 0.04 -0.08 -0.11 -0.55 8.28 7.58 1xdsA1 THR 343 HA 0.04 0.19 0.65 -0.75 4.39 4.51 1xdsA1 THR 343 HB 0.06 -0.03 -0.22 -0.04 4.32 4.08 1xdsA1 THR 343 HG23 0.05 0.04 -0.16 -0.04 1.22 1.11 1xdsA1 LEU 344 H -0.01 -0.05 -0.02 -0.55 8.37 7.75 1xdsA1 LEU 344 HA -0.08 0.23 0.70 -0.75 4.35 4.44 1xdsA1 LEU 344 HB2 -0.12 -0.08 -0.03 -0.04 1.64 1.37 1xdsA1 LEU 344 HB3 -0.23 0.05 -0.04 -0.04 1.64 1.38 1xdsA1 LEU 344 HG -0.10 -0.09 -0.21 -0.04 1.64 1.20 1xdsA1 LEU 344 HD13 -0.26 0.03 -0.01 -0.04 0.93 0.65 1xdsA1 LEU 344 HD23 -0.23 0.03 -0.01 -0.04 0.89 0.64 1xdsA1 PRO 345 HA -0.06 0.12 0.57 -0.51 4.44 4.55 1xdsA1 PRO 345 HB2 -0.15 -0.07 0.18 -0.04 2.28 2.21 1xdsA1 PRO 345 HB3 -0.05 0.06 0.10 -0.04 2.02 2.09 1xdsA1 PRO 345 HG2 -0.77 -0.01 0.15 -0.04 2.03 1.36 1xdsA1 PRO 345 HG3 -0.06 0.06 0.10 -0.04 2.03 2.09 1xdsA1 PRO 345 HD2 -0.27 0.10 0.14 -0.04 3.68 3.60 1xdsA1 PRO 345 HD3 -0.10 0.20 0.17 -0.04 3.65 3.88 1xdsA1 PHE 346 H 0.04 0.39 0.01 -0.55 8.34 8.23 1xdsA1 PHE 346 HA -0.09 0.05 0.77 -0.75 4.62 4.59 1xdsA1 PHE 346 HB2 -0.24 0.03 -0.50 -0.04 3.15 2.40 1xdsA1 PHE 346 HB3 -0.04 -0.08 0.02 -0.04 3.06 2.93 1xdsA1 PHE 346 HD2 -0.00 -0.02 -0.10 -0.04 7.28 7.11 1xdsA1 PHE 346 HE2 0.27 -0.03 -0.10 -0.04 7.38 7.48 1xdsA1 PHE 346 HZ 0.22 -0.05 -0.04 -0.04 7.32 7.40 1xdsA1 ASP 347 H -0.20 0.05 0.09 -0.55 8.40 7.79 1xdsA1 ASP 347 HA -0.05 0.23 0.74 -0.75 4.63 4.79 1xdsA1 ASP 347 HB2 -0.09 -0.06 0.13 -0.04 2.71 2.65 1xdsA1 ASP 347 HB3 -0.12 -0.12 0.02 -0.04 2.70 2.44 1xdsA1 PHE 348 H -0.31 0.46 0.13 -0.55 8.34 8.07 1xdsA1 PHE 348 HA -0.00 0.00 0.35 -0.75 4.62 4.21 1xdsA1 PHE 348 HB2 0.25 0.05 -0.06 -0.04 3.15 3.34 1xdsA1 PHE 348 HB3 0.45 0.08 -0.16 -0.04 3.06 3.39 1xdsA1 PHE 348 HD2 0.24 0.16 -0.20 -0.04 7.28 7.44 1xdsA1 PHE 348 HE2 0.16 -0.01 -0.19 -0.04 7.38 7.30 1xdsA1 PHE 348 HZ 0.15 0.05 -0.15 -0.04 7.32 7.33 1xdsA1 SER 349 H 0.28 0.67 0.38 -0.55 8.46 9.25 1xdsA1 SER 349 HA -0.05 0.27 1.21 -0.75 4.49 5.17 1xdsA1 SER 349 HB2 0.05 -0.03 0.09 -0.04 3.95 4.01 1xdsA1 SER 349 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 1xdsA1 ILE 350 H 0.01 0.71 0.37 -0.55 8.25 8.78 1xdsA1 ILE 350 HA 0.10 0.25 0.95 -0.75 4.18 4.73 1xdsA1 ILE 350 HB 0.04 -0.03 0.15 -0.04 1.89 2.00 1xdsA1 ILE 350 HG12 0.22 0.02 -0.12 -0.04 1.49 1.57 1xdsA1 ILE 350 HG13 0.20 -0.08 -0.49 -0.04 1.21 0.80 1xdsA1 ILE 350 HG23 0.04 -0.00 -0.21 -0.04 0.93 0.72 1xdsA1 ILE 350 HD13 0.10 0.01 -0.17 -0.04 0.88 0.78 1xdsA1 LEU 351 H 0.03 0.73 0.29 -0.55 8.37 8.88 1xdsA1 LEU 351 HA -0.16 0.17 0.95 -0.75 4.35 4.56 1xdsA1 LEU 351 HB2 0.11 -0.03 0.19 -0.04 1.64 1.88 1xdsA1 LEU 351 HB3 -0.32 0.03 0.01 -0.04 1.64 1.33 1xdsA1 LEU 351 HG 0.03 0.02 -0.16 -0.04 1.64 1.50 1xdsA1 LEU 351 HD13 0.10 -0.02 -0.08 -0.04 0.93 0.89 1xdsA1 LEU 351 HD23 -0.05 0.01 -0.15 -0.04 0.89 0.66 1xdsA1 GLU 352 H -0.22 0.70 0.44 -0.55 8.60 8.97 1xdsA1 GLU 352 HA -0.06 0.29 0.96 -0.75 4.29 4.73 1xdsA1 GLU 352 HB2 0.00 -0.01 0.01 -0.04 2.09 2.05 1xdsA1 GLU 352 HB3 -0.08 -0.11 0.20 -0.04 1.99 1.97 1xdsA1 GLU 352 HG2 -0.02 -0.00 -0.28 -0.04 2.34 2.00 1xdsA1 GLU 352 HG3 0.03 0.04 -0.03 -0.04 2.34 2.34 1xdsA1 PHE 353 H 0.12 0.63 0.41 -0.55 8.34 8.95 1xdsA1 PHE 353 HA -0.00 0.19 1.04 -0.75 4.62 5.09 1xdsA1 PHE 353 HB2 -0.01 -0.02 0.04 -0.04 3.15 3.12 1xdsA1 PHE 353 HB3 -0.01 0.04 -0.11 -0.04 3.06 2.94 1xdsA1 PHE 353 HD2 -0.01 0.08 -0.43 -0.04 7.28 6.88 1xdsA1 PHE 353 HE2 -0.01 -0.03 -0.15 -0.04 7.38 7.15 1xdsA1 PHE 353 HZ -0.01 -0.07 -0.22 -0.04 7.32 6.98 1xdsA1 THR 354 H 0.15 0.56 0.33 -0.55 8.28 8.77 1xdsA1 THR 354 HA 0.07 0.29 0.95 -0.75 4.39 4.94 1xdsA1 THR 354 HB 0.04 0.09 0.02 -0.04 4.32 4.43 1xdsA1 THR 354 HG23 0.03 0.02 -0.08 -0.04 1.22 1.14 1xdsA1 ALA 355 H 0.04 0.22 0.11 -0.55 8.40 8.22 1xdsA1 ALA 355 HA 0.02 0.15 0.63 -0.75 4.34 4.38 1xdsA1 ALA 355 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 1xdsA1 VAL 356 H 0.02 0.64 0.34 -0.55 8.24 8.69 1xdsA1 VAL 356 HA 0.02 0.02 0.21 -0.75 4.13 3.62 1xdsA1 VAL 356 HB 0.02 0.09 0.07 -0.04 2.12 2.26 1xdsA1 VAL 356 HG13 0.01 0.01 -0.08 -0.04 0.97 0.86 1xdsA1 VAL 356 HG23 0.02 -0.03 0.05 -0.04 0.95 0.94 1xdsA1 SER 357 H 0.01 0.15 -0.76 -0.55 8.46 7.32 1xdsA1 SER 357 HA 0.01 0.09 0.15 -0.75 4.49 3.98 1xdsA1 SER 357 HB2 0.00 -0.02 0.04 -0.04 3.95 3.93 1xdsA1 SER 357 HB3 0.00 0.08 0.14 -0.04 3.93 4.11