============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 6 1.000 -2.032 13.146 9.378 -99.200 -91.000 HIS 11 0.900 2.952 -0.807 19.634 -99.200 -91.000 PHE 51 1.000 -14.875 9.719 26.715 -99.200 -91.000 HIS 58 0.900 -6.210 -0.032 31.935 -99.200 -91.000 PHE 75 1.000 -16.159 11.113 32.048 -99.200 -91.000 TYR 85 0.840 -5.106 9.415 36.299 -99.200 -91.000 HIS 108 0.900 -3.910 19.465 42.436 -99.200 -91.000 PHE 120 1.000 -17.125 11.898 45.288 -99.200 -91.000 PHE 146 1.000 -15.357 13.939 49.945 -99.200 -91.000 TYR 154 0.840 -4.174 10.154 48.959 -99.200 -91.000 HIS 177 0.900 -2.067 12.862 52.876 -99.200 -91.000 PHE 204 1.000 3.641 24.817 54.387 -99.200 -91.000 HIS 220 0.900 -6.572 1.501 65.740 -99.200 -91.000 HIS 225 0.900 3.644 14.962 57.944 -99.200 -91.000 HIS 241 0.900 -3.036 8.083 69.098 -99.200 -91.000 TYR 243 0.840 -2.227 1.300 67.717 -99.200 -91.000 TYR 248 0.840 7.405 15.341 60.385 -99.200 -91.000 HIS 250 0.900 8.289 21.139 60.487 -99.200 -91.000 PHE 262 1.000 5.579 16.349 72.206 -99.200 -91.000 TYR 267 0.840 10.023 5.067 81.620 -99.200 -91.000 TYR 274 0.840 5.684 10.384 70.661 -99.200 -91.000 PHE 280 1.000 12.313 22.228 62.239 -99.200 -91.000 TYR 286 0.840 19.475 24.990 73.358 -99.200 -91.000 TRP 287 1.040 17.181 28.416 75.888 -99.200 -91.000 TRP6 287 1.020 15.743 29.892 77.052 -99.200 -91.000 PHE 294 1.000 10.787 15.820 73.566 -99.200 -91.000 TYR 298 0.840 13.236 4.307 75.849 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xcdA1 GLY 22 HA2 0.01 -0.04 0.22 -0.51 4.01 3.68 1xcdA1 GLY 22 HA3 0.01 -0.07 0.14 -0.51 4.01 3.57 1xcdA1 PRO 23 HA 0.01 0.24 0.59 -0.51 4.44 4.77 1xcdA1 PRO 23 HB2 0.01 -0.01 -0.10 -0.04 2.28 2.13 1xcdA1 PRO 23 HB3 0.01 0.02 -0.03 -0.04 2.02 1.98 1xcdA1 PRO 23 HG2 0.01 -0.01 0.08 -0.04 2.03 2.07 1xcdA1 PRO 23 HG3 0.01 -0.05 0.07 -0.04 2.03 2.01 1xcdA1 PRO 23 HD2 0.01 0.03 0.18 -0.04 3.68 3.86 1xcdA1 PRO 23 HD3 0.01 0.11 0.14 -0.04 3.65 3.86 1xcdA1 VAL 24 H 0.01 0.60 0.28 -0.55 8.24 8.58 1xcdA1 VAL 24 HA 0.02 0.16 1.03 -0.75 4.13 4.59 1xcdA1 VAL 24 HB 0.03 -0.03 -0.05 -0.04 2.12 2.03 1xcdA1 VAL 24 HG13 0.02 0.03 -0.19 -0.04 0.97 0.79 1xcdA1 VAL 24 HG23 0.02 -0.00 -0.10 -0.04 0.95 0.82 1xcdA1 CYS 25 H 0.03 0.16 0.10 -0.55 8.50 8.25 1xcdA1 CYS 25 HA 0.02 0.13 0.67 -0.75 4.58 4.65 1xcdA1 CYS 25 HB2 0.02 -0.04 0.05 -0.04 2.97 2.96 1xcdA1 CYS 25 HB3 0.02 -0.01 0.12 -0.04 2.97 3.06 1xcdA1 PRO 26 HA 0.07 0.00 0.37 -0.51 4.44 4.37 1xcdA1 PRO 26 HB2 0.04 0.03 -0.03 -0.04 2.28 2.28 1xcdA1 PRO 26 HB3 0.05 0.01 0.10 -0.04 2.02 2.13 1xcdA1 PRO 26 HG2 0.03 0.02 0.04 -0.04 2.03 2.08 1xcdA1 PRO 26 HG3 0.03 0.09 0.03 -0.04 2.03 2.14 1xcdA1 PRO 26 HD2 0.02 0.03 0.07 -0.04 3.68 3.77 1xcdA1 PRO 26 HD3 0.02 0.26 0.22 -0.04 3.65 4.12 1xcdA1 PHE 27 H 0.21 0.07 0.18 -0.55 8.34 8.24 1xcdA1 PHE 27 HA 0.00 0.06 0.48 -0.75 4.62 4.41 1xcdA1 PHE 27 HB2 0.00 -0.01 0.18 -0.04 3.15 3.28 1xcdA1 PHE 27 HB3 0.00 0.00 0.13 -0.04 3.06 3.16 1xcdA1 PHE 27 HD2 0.00 0.02 -0.01 -0.04 7.28 7.25 1xcdA1 PHE 27 HE2 0.00 -0.00 0.01 -0.04 7.38 7.34 1xcdA1 PHE 27 HZ 0.00 -0.02 0.01 -0.04 7.32 7.28 1xcdA1 ARG 28 H -0.49 0.13 0.21 -0.55 8.46 7.76 1xcdA1 ARG 28 HA -0.30 -0.04 0.37 -0.75 4.34 3.61 1xcdA1 ARG 28 HB2 -0.02 0.35 0.48 -0.04 1.90 2.67 1xcdA1 ARG 28 HB3 -0.07 -0.01 0.10 -0.04 1.80 1.79 1xcdA1 ARG 28 HG2 -0.17 -0.04 0.01 -0.04 1.67 1.43 1xcdA1 ARG 28 HG3 -0.17 -0.13 -0.35 -0.04 1.67 0.98 1xcdA1 ARG 28 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 1xcdA1 ARG 28 HD3 0.11 -0.07 -0.03 -0.04 3.22 3.20 1xcdA1 CYS 29 H -0.04 0.37 -0.52 -0.55 8.50 7.77 1xcdA1 CYS 29 HA -0.02 0.18 0.67 -0.75 4.58 4.65 1xcdA1 CYS 29 HB2 0.00 0.00 -0.09 -0.04 2.97 2.85 1xcdA1 CYS 29 HB3 0.01 -0.00 -0.08 -0.04 2.97 2.86 1xcdA1 GLN 30 H -0.01 0.59 0.39 -0.55 8.47 8.90 1xcdA1 GLN 30 HA -0.02 0.14 0.89 -0.75 4.36 4.62 1xcdA1 GLN 30 HB2 0.01 -0.07 0.19 -0.04 2.15 2.24 1xcdA1 GLN 30 HB3 -0.00 -0.03 0.04 -0.04 2.02 1.98 1xcdA1 GLN 30 HG2 -0.03 -0.05 -0.01 -0.04 2.40 2.27 1xcdA1 GLN 30 HG3 -0.04 0.10 -0.21 -0.04 2.39 2.20 1xcdA1 GLN 30 HE21 -0.02 -0.01 0.07 -0.04 6.97 6.96 1xcdA1 GLN 30 HE22 -0.04 0.32 0.05 -0.04 7.69 7.97 1xcdA1 CYS 31 H 0.02 0.22 0.09 -0.55 8.50 8.28 1xcdA1 CYS 31 HA 0.03 0.34 1.08 -0.75 4.58 5.29 1xcdA1 CYS 31 HB2 0.03 -0.00 0.17 -0.04 2.97 3.13 1xcdA1 CYS 31 HB3 0.02 -0.03 0.01 -0.04 2.97 2.94 1xcdA1 HIS 32 H 0.09 0.57 0.16 -0.55 8.41 8.68 1xcdA1 HIS 32 HA -0.00 0.09 0.91 -0.75 4.63 4.87 1xcdA1 HIS 32 HB2 -0.01 0.03 -0.18 -0.04 3.26 3.07 1xcdA1 HIS 32 HB3 -0.01 0.02 0.04 -0.04 3.20 3.21 1xcdA1 HIS 32 HD2 -0.00 0.01 -0.07 -0.04 6.97 6.86 1xcdA1 HIS 32 HE1 -0.00 -0.01 -0.00 -0.04 7.75 7.70 1xcdA1 LEU 33 H -0.17 0.16 0.13 -0.55 8.37 7.94 1xcdA1 LEU 33 HA -0.17 0.03 0.36 -0.75 4.35 3.82 1xcdA1 LEU 33 HB2 -0.33 0.19 -0.01 -0.04 1.64 1.45 1xcdA1 LEU 33 HB3 -0.18 0.03 0.19 -0.04 1.64 1.64 1xcdA1 LEU 33 HG -1.27 -0.07 -0.10 -0.04 1.64 0.17 1xcdA1 LEU 33 HD13 -0.22 0.01 -0.04 -0.04 0.93 0.65 1xcdA1 LEU 33 HD23 -0.15 0.01 0.03 -0.04 0.89 0.74 1xcdA1 ARG 34 H -0.05 0.08 -0.08 -0.55 8.46 7.86 1xcdA1 ARG 34 HA -0.03 0.01 0.17 -0.75 4.34 3.73 1xcdA1 ARG 34 HB2 -0.04 0.20 0.17 -0.04 1.90 2.20 1xcdA1 ARG 34 HB3 -0.04 0.07 0.23 -0.04 1.80 2.02 1xcdA1 ARG 34 HG2 -0.03 -0.03 -0.10 -0.04 1.67 1.47 1xcdA1 ARG 34 HG3 -0.04 -0.08 -0.47 -0.04 1.67 1.03 1xcdA1 ARG 34 HD2 -0.01 -0.04 -0.05 -0.04 3.22 3.08 1xcdA1 ARG 34 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.16 1xcdA1 VAL 35 H -0.03 0.11 -0.66 -0.55 8.24 7.10 1xcdA1 VAL 35 HA -0.03 0.22 1.05 -0.75 4.13 4.61 1xcdA1 VAL 35 HB 0.01 0.14 0.13 -0.04 2.12 2.36 1xcdA1 VAL 35 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.77 1xcdA1 VAL 35 HG23 -0.02 0.06 -0.12 -0.04 0.95 0.84 1xcdA1 VAL 36 H -0.01 0.69 0.33 -0.55 8.24 8.70 1xcdA1 VAL 36 HA 0.01 0.21 1.06 -0.75 4.13 4.67 1xcdA1 VAL 36 HB 0.01 -0.03 0.22 -0.04 2.12 2.28 1xcdA1 VAL 36 HG13 0.02 0.00 -0.12 -0.04 0.97 0.83 1xcdA1 VAL 36 HG23 0.01 -0.01 -0.12 -0.04 0.95 0.78 1xcdA1 GLN 37 H 0.02 0.88 0.34 -0.55 8.47 9.16 1xcdA1 GLN 37 HA 0.01 0.05 1.03 -0.75 4.36 4.71 1xcdA1 GLN 37 HB2 0.02 -0.00 0.02 -0.04 2.15 2.15 1xcdA1 GLN 37 HB3 0.01 0.02 0.32 -0.04 2.02 2.33 1xcdA1 GLN 37 HG2 0.01 0.01 0.02 -0.04 2.40 2.40 1xcdA1 GLN 37 HG3 0.01 0.04 -0.07 -0.04 2.39 2.33 1xcdA1 GLN 37 HE21 0.02 -0.04 0.01 -0.04 6.97 6.92 1xcdA1 GLN 37 HE22 0.02 0.03 -0.01 -0.04 7.69 7.69 1xcdA1 CYS 38 H 0.02 0.60 0.31 -0.55 8.50 8.89 1xcdA1 CYS 38 HA 0.01 0.20 0.93 -0.75 4.58 4.96 1xcdA1 CYS 38 HB2 0.03 0.11 0.12 -0.04 2.97 3.18 1xcdA1 CYS 38 HB3 0.03 -0.05 0.21 -0.04 2.97 3.12 1xcdA1 SER 39 H 0.02 -0.03 -0.02 -0.55 8.46 7.88 1xcdA1 SER 39 HA 0.03 0.32 0.39 -0.75 4.49 4.46 1xcdA1 SER 39 HB2 0.01 -0.02 -0.03 -0.04 3.95 3.87 1xcdA1 SER 39 HB3 0.02 0.02 0.00 -0.04 3.93 3.93 1xcdA1 ASP 40 H 0.02 0.42 0.22 -0.55 8.40 8.52 1xcdA1 ASP 40 HA 0.02 0.22 0.48 -0.75 4.63 4.59 1xcdA1 ASP 40 HB2 0.01 0.10 0.00 -0.04 2.71 2.77 1xcdA1 ASP 40 HB3 0.01 -0.03 0.17 -0.04 2.70 2.81 1xcdA1 LEU 41 H 0.02 0.16 -0.17 -0.55 8.37 7.83 1xcdA1 LEU 41 HA 0.02 0.27 1.01 -0.75 4.35 4.90 1xcdA1 LEU 41 HB2 0.03 -0.08 0.01 -0.04 1.64 1.56 1xcdA1 LEU 41 HB3 0.03 -0.03 0.12 -0.04 1.64 1.72 1xcdA1 LEU 41 HG 0.01 0.28 -0.43 -0.04 1.64 1.46 1xcdA1 LEU 41 HD13 0.01 0.00 -0.12 -0.04 0.93 0.79 1xcdA1 LEU 41 HD23 -0.00 0.02 -0.17 -0.04 0.89 0.70 1xcdA1 GLY 42 H 0.02 0.23 0.06 -0.55 8.43 8.20 1xcdA1 GLY 42 HA2 0.02 0.02 0.27 -0.51 4.01 3.81 1xcdA1 GLY 42 HA3 0.02 0.09 0.36 -0.51 4.01 3.97 1xcdA1 LEU 43 H 0.03 0.03 -0.36 -0.55 8.37 7.52 1xcdA1 LEU 43 HA 0.02 0.08 0.36 -0.75 4.35 4.06 1xcdA1 LEU 43 HB2 0.03 -0.05 0.04 -0.04 1.64 1.62 1xcdA1 LEU 43 HB3 0.02 0.04 0.06 -0.04 1.64 1.72 1xcdA1 LEU 43 HG 0.03 -0.01 -0.01 -0.04 1.64 1.61 1xcdA1 LEU 43 HD13 0.03 0.03 0.04 -0.04 0.93 0.99 1xcdA1 LEU 43 HD23 0.03 0.02 0.02 -0.04 0.89 0.93 1xcdA1 GLU 44 H 0.01 0.13 0.18 -0.55 8.60 8.38 1xcdA1 GLU 44 HA 0.01 0.25 0.63 -0.75 4.29 4.43 1xcdA1 GLU 44 HB2 0.00 -0.03 0.07 -0.04 2.09 2.10 1xcdA1 GLU 44 HB3 0.01 -0.01 0.16 -0.04 1.99 2.10 1xcdA1 GLU 44 HG2 0.01 0.08 -0.04 -0.04 2.34 2.35 1xcdA1 GLU 44 HG3 0.01 0.06 0.00 -0.04 2.34 2.38 1xcdA1 LYS 45 H 0.01 0.22 0.00 -0.55 8.42 8.10 1xcdA1 LYS 45 HA -0.00 0.02 0.47 -0.75 4.32 4.05 1xcdA1 LYS 45 HB2 -0.04 -0.02 0.15 -0.04 1.87 1.92 1xcdA1 LYS 45 HB3 -0.02 0.11 -0.00 -0.04 1.79 1.84 1xcdA1 LYS 45 HG2 -0.01 -0.13 -0.11 -0.04 1.46 1.18 1xcdA1 LYS 45 HG3 -0.03 0.15 -0.24 -0.04 1.46 1.31 1xcdA1 LYS 45 HD2 -0.02 0.00 -0.07 -0.04 1.69 1.56 1xcdA1 LYS 45 HD3 -0.02 -0.00 -0.06 -0.04 1.68 1.56 1xcdA1 LYS 45 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.89 1xcdA1 LYS 45 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.88 1xcdA1 VAL 46 H -0.05 0.09 0.15 -0.55 8.24 7.87 1xcdA1 VAL 46 HA -0.00 0.09 0.44 -0.75 4.13 3.90 1xcdA1 VAL 46 HB -0.27 -0.09 0.15 -0.04 2.12 1.87 1xcdA1 VAL 46 HG13 -0.26 0.09 -0.06 -0.04 0.97 0.69 1xcdA1 VAL 46 HG23 -0.05 -0.02 0.05 -0.04 0.95 0.90 1xcdA1 PRO 47 HA -0.02 0.00 0.53 -0.51 4.44 4.45 1xcdA1 PRO 47 HB2 0.01 0.02 0.04 -0.04 2.28 2.31 1xcdA1 PRO 47 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1xcdA1 PRO 47 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 1xcdA1 PRO 47 HG3 0.02 0.04 0.11 -0.04 2.03 2.15 1xcdA1 PRO 47 HD2 0.03 0.07 0.20 -0.04 3.68 3.94 1xcdA1 PRO 47 HD3 0.02 0.12 0.27 -0.04 3.65 4.01 1xcdA1 LYS 48 H -0.02 0.09 0.19 -0.55 8.42 8.12 1xcdA1 LYS 48 HA -0.04 0.26 0.89 -0.75 4.32 4.68 1xcdA1 LYS 48 HB2 -0.03 -0.03 0.05 -0.04 1.87 1.82 1xcdA1 LYS 48 HB3 -0.03 -0.05 0.13 -0.04 1.79 1.79 1xcdA1 LYS 48 HG2 -0.09 0.19 -0.27 -0.04 1.46 1.24 1xcdA1 LYS 48 HG3 -0.06 -0.01 -0.06 -0.04 1.46 1.29 1xcdA1 LYS 48 HD2 -0.06 0.03 -0.04 -0.04 1.69 1.58 1xcdA1 LYS 48 HD3 -0.09 -0.06 -0.18 -0.04 1.68 1.30 1xcdA1 LYS 48 HE2 -0.05 -0.02 -0.04 -0.04 2.99 2.84 1xcdA1 LYS 48 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 1xcdA1 ASP 49 H -0.01 0.17 0.14 -0.55 8.40 8.15 1xcdA1 ASP 49 HA 0.00 0.05 0.32 -0.75 4.63 4.25 1xcdA1 ASP 49 HB2 0.00 0.23 0.13 -0.04 2.71 3.04 1xcdA1 ASP 49 HB3 0.00 0.03 0.25 -0.04 2.70 2.94 1xcdA1 LEU 50 H 0.01 0.02 -0.31 -0.55 8.37 7.54 1xcdA1 LEU 50 HA 0.02 0.24 0.44 -0.75 4.35 4.30 1xcdA1 LEU 50 HB2 0.03 0.00 -0.08 -0.04 1.64 1.55 1xcdA1 LEU 50 HB3 0.02 -0.02 -0.03 -0.04 1.64 1.58 1xcdA1 LEU 50 HG 0.02 0.01 -0.32 -0.04 1.64 1.30 1xcdA1 LEU 50 HD13 0.05 -0.02 -0.05 -0.04 0.93 0.87 1xcdA1 LEU 50 HD23 0.02 0.02 -0.04 -0.04 0.89 0.86 1xcdA1 PRO 51 HA 0.01 0.14 0.42 -0.51 4.44 4.50 1xcdA1 PRO 51 HB2 0.00 -0.11 0.03 -0.04 2.28 2.16 1xcdA1 PRO 51 HB3 0.01 0.02 0.03 -0.04 2.02 2.03 1xcdA1 PRO 51 HG2 0.01 -0.02 -0.05 -0.04 2.03 1.93 1xcdA1 PRO 51 HG3 0.01 0.10 -0.06 -0.04 2.03 2.04 1xcdA1 PRO 51 HD2 0.01 0.03 0.09 -0.04 3.68 3.77 1xcdA1 PRO 51 HD3 0.02 0.30 0.09 -0.04 3.65 4.02 1xcdA1 PRO 52 HA 0.01 0.37 0.52 -0.51 4.44 4.84 1xcdA1 PRO 52 HB2 0.01 -0.06 0.06 -0.04 2.28 2.24 1xcdA1 PRO 52 HB3 0.01 0.02 0.17 -0.04 2.02 2.17 1xcdA1 PRO 52 HG2 0.01 -0.00 0.10 -0.04 2.03 2.09 1xcdA1 PRO 52 HG3 0.01 0.12 0.14 -0.04 2.03 2.26 1xcdA1 PRO 52 HD2 0.01 0.02 0.20 -0.04 3.68 3.86 1xcdA1 PRO 52 HD3 0.01 0.22 0.21 -0.04 3.65 4.05 1xcdA1 ASP 53 H 0.00 0.03 -0.44 -0.55 8.40 7.44 1xcdA1 ASP 53 HA -0.00 0.18 0.68 -0.75 4.63 4.73 1xcdA1 ASP 53 HB2 -0.01 0.02 0.09 -0.04 2.71 2.77 1xcdA1 ASP 53 HB3 -0.00 -0.01 -0.01 -0.04 2.70 2.64 1xcdA1 THR 54 H -0.01 0.59 -0.33 -0.55 8.28 7.98 1xcdA1 THR 54 HA -0.03 -0.12 0.26 -0.75 4.39 3.74 1xcdA1 THR 54 HB -0.01 0.03 -0.04 -0.04 4.32 4.26 1xcdA1 THR 54 HG23 -0.03 -0.04 -0.32 -0.04 1.22 0.79 1xcdA1 ALA 55 H -0.09 0.54 0.40 -0.55 8.40 8.71 1xcdA1 ALA 55 HA -0.20 0.25 0.75 -0.75 4.34 4.38 1xcdA1 ALA 55 HB3 -0.14 0.01 0.16 -0.04 1.41 1.41 1xcdA1 LEU 56 H -0.14 0.39 0.29 -0.55 8.37 8.37 1xcdA1 LEU 56 HA -0.23 0.21 0.97 -0.75 4.35 4.55 1xcdA1 LEU 56 HB2 -0.14 0.03 -0.06 -0.04 1.64 1.44 1xcdA1 LEU 56 HB3 -0.07 -0.03 0.15 -0.04 1.64 1.66 1xcdA1 LEU 56 HG -0.08 0.03 -0.02 -0.04 1.64 1.53 1xcdA1 LEU 56 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.86 1xcdA1 LEU 56 HD23 -0.02 -0.01 -0.40 -0.04 0.89 0.41 1xcdA1 LEU 57 H -0.10 0.64 0.29 -0.55 8.37 8.66 1xcdA1 LEU 57 HA -0.01 0.19 1.00 -0.75 4.35 4.78 1xcdA1 LEU 57 HB2 0.01 0.02 -0.05 -0.04 1.64 1.58 1xcdA1 LEU 57 HB3 -0.02 0.01 0.22 -0.04 1.64 1.80 1xcdA1 LEU 57 HG 0.08 -0.07 -0.20 -0.04 1.64 1.41 1xcdA1 LEU 57 HD13 0.05 0.02 -0.02 -0.04 0.93 0.94 1xcdA1 LEU 57 HD23 0.19 0.01 -0.05 -0.04 0.89 1.01 1xcdA1 ASP 58 H 0.01 0.75 0.34 -0.55 8.40 8.95 1xcdA1 ASP 58 HA 0.02 0.08 1.05 -0.75 4.63 5.02 1xcdA1 ASP 58 HB2 0.01 0.05 0.03 -0.04 2.71 2.76 1xcdA1 ASP 58 HB3 0.02 -0.12 0.34 -0.04 2.70 2.90 1xcdA1 LEU 59 H 0.04 0.74 0.28 -0.55 8.37 8.89 1xcdA1 LEU 59 HA 0.05 0.19 0.69 -0.75 4.35 4.52 1xcdA1 LEU 59 HB2 0.09 0.13 0.10 -0.04 1.64 1.92 1xcdA1 LEU 59 HB3 0.08 -0.06 0.12 -0.04 1.64 1.74 1xcdA1 LEU 59 HG 0.08 -0.08 -0.36 -0.04 1.64 1.24 1xcdA1 LEU 59 HD13 0.17 -0.00 -0.06 -0.04 0.93 0.99 1xcdA1 LEU 59 HD23 0.05 0.02 -0.01 -0.04 0.89 0.92 1xcdA1 GLN 60 H 0.04 -0.07 -0.18 -0.55 8.47 7.71 1xcdA1 GLN 60 HA 0.05 0.40 0.24 -0.75 4.36 4.29 1xcdA1 GLN 60 HB2 0.05 -0.11 0.03 -0.04 2.15 2.07 1xcdA1 GLN 60 HB3 0.03 -0.07 -0.01 -0.04 2.02 1.94 1xcdA1 GLN 60 HG2 0.03 0.03 -0.14 -0.04 2.40 2.27 1xcdA1 GLN 60 HG3 0.04 0.14 -0.07 -0.04 2.39 2.45 1xcdA1 GLN 60 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.89 1xcdA1 GLN 60 HE22 0.02 0.04 -0.08 -0.04 7.69 7.63 1xcdA1 ASN 61 H 0.04 0.50 0.28 -0.55 8.53 8.81 1xcdA1 ASN 61 HA 0.03 0.36 0.60 -0.75 4.76 4.99 1xcdA1 ASN 61 HB2 0.02 -0.04 0.03 -0.04 2.88 2.85 1xcdA1 ASN 61 HB3 0.02 -0.14 0.09 -0.04 2.79 2.71 1xcdA1 ASN 61 HD21 0.01 0.02 0.06 -0.04 7.03 7.09 1xcdA1 ASN 61 HD22 0.02 -0.05 0.11 -0.04 7.74 7.77 1xcdA1 ASN 62 H 0.04 0.31 0.12 -0.55 8.53 8.46 1xcdA1 ASN 62 HA 0.03 -0.07 0.84 -0.75 4.76 4.80 1xcdA1 ASN 62 HB2 0.04 0.17 0.00 -0.04 2.88 3.06 1xcdA1 ASN 62 HB3 0.03 -0.01 0.15 -0.04 2.79 2.92 1xcdA1 ASN 62 HD21 0.03 0.51 -0.00 -0.04 7.03 7.52 1xcdA1 ASN 62 HD22 0.04 0.32 -0.19 -0.04 7.74 7.87 1xcdA1 LYS 63 H 0.03 0.70 0.02 -0.55 8.42 8.61 1xcdA1 LYS 63 HA 0.03 0.19 0.87 -0.75 4.32 4.66 1xcdA1 LYS 63 HB2 0.02 0.18 -0.08 -0.04 1.87 1.95 1xcdA1 LYS 63 HB3 0.02 -0.06 0.16 -0.04 1.79 1.86 1xcdA1 LYS 63 HG2 0.02 0.03 -0.09 -0.04 1.46 1.38 1xcdA1 LYS 63 HG3 0.02 -0.10 -0.31 -0.04 1.46 1.02 1xcdA1 LYS 63 HD2 0.02 0.11 -0.01 -0.04 1.69 1.77 1xcdA1 LYS 63 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.61 1xcdA1 LYS 63 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1xcdA1 LYS 63 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.92 1xcdA1 ILE 64 H 0.04 0.08 -0.17 -0.55 8.25 7.64 1xcdA1 ILE 64 HA 0.02 0.19 0.22 -0.75 4.18 3.86 1xcdA1 ILE 64 HB 0.06 -0.01 -0.01 -0.04 1.89 1.89 1xcdA1 ILE 64 HG12 0.03 -0.10 -0.45 -0.04 1.49 0.93 1xcdA1 ILE 64 HG13 0.04 0.02 -0.16 -0.04 1.21 1.06 1xcdA1 ILE 64 HG23 0.05 -0.03 -0.15 -0.04 0.93 0.76 1xcdA1 ILE 64 HD13 0.07 0.03 -0.15 -0.04 0.88 0.78 1xcdA1 THR 65 H 0.02 0.23 0.27 -0.55 8.28 8.25 1xcdA1 THR 65 HA 0.03 0.34 0.68 -0.75 4.39 4.69 1xcdA1 THR 65 HB 0.01 -0.05 0.13 -0.04 4.32 4.37 1xcdA1 THR 65 HG23 0.01 0.07 0.02 -0.04 1.22 1.29 1xcdA1 GLU 66 H 0.01 0.20 0.16 -0.55 8.60 8.43 1xcdA1 GLU 66 HA 0.02 0.10 0.65 -0.75 4.29 4.32 1xcdA1 GLU 66 HB2 -0.01 0.06 0.07 -0.04 2.09 2.17 1xcdA1 GLU 66 HB3 0.00 0.10 -0.14 -0.04 1.99 1.91 1xcdA1 GLU 66 HG2 -0.01 -0.03 -0.05 -0.04 2.34 2.21 1xcdA1 GLU 66 HG3 -0.02 -0.06 -0.22 -0.04 2.34 1.99 1xcdA1 ILE 67 H -0.00 0.50 0.31 -0.55 8.25 8.51 1xcdA1 ILE 67 HA -0.03 0.13 0.96 -0.75 4.18 4.49 1xcdA1 ILE 67 HB -0.06 -0.06 0.22 -0.04 1.89 1.95 1xcdA1 ILE 67 HG12 0.37 0.05 -0.08 -0.04 1.49 1.78 1xcdA1 ILE 67 HG13 0.20 0.04 -0.07 -0.04 1.21 1.34 1xcdA1 ILE 67 HG23 -0.12 0.01 -0.17 -0.04 0.93 0.61 1xcdA1 ILE 67 HD13 0.15 -0.04 -0.25 -0.04 0.88 0.70 1xcdA1 LYS 68 H -0.10 0.16 0.15 -0.55 8.42 8.07 1xcdA1 LYS 68 HA -0.06 0.12 0.66 -0.75 4.32 4.28 1xcdA1 LYS 68 HB2 -0.09 -0.01 0.11 -0.04 1.87 1.84 1xcdA1 LYS 68 HB3 -0.06 -0.03 0.13 -0.04 1.79 1.79 1xcdA1 LYS 68 HG2 -0.04 0.04 0.00 -0.04 1.46 1.42 1xcdA1 LYS 68 HG3 -0.05 -0.02 -0.09 -0.04 1.46 1.25 1xcdA1 LYS 68 HD2 -0.05 0.00 0.02 -0.04 1.69 1.62 1xcdA1 LYS 68 HD3 -0.04 0.05 0.00 -0.04 1.68 1.65 1xcdA1 LYS 68 HE2 -0.08 -0.07 0.06 -0.04 2.99 2.86 1xcdA1 LYS 68 HE3 -0.05 0.06 0.02 -0.04 2.99 2.97 1xcdA1 ASP 69 H -0.06 0.15 0.16 -0.55 8.40 8.11 1xcdA1 ASP 69 HA -0.06 0.15 0.30 -0.75 4.63 4.27 1xcdA1 ASP 69 HB2 -0.04 0.02 0.10 -0.04 2.71 2.75 1xcdA1 ASP 69 HB3 -0.04 -0.04 0.08 -0.04 2.70 2.66 1xcdA1 GLY 70 H -0.07 -0.02 -0.32 -0.55 8.43 7.47 1xcdA1 GLY 70 HA2 -0.04 0.20 0.69 -0.51 4.01 4.35 1xcdA1 GLY 70 HA3 -0.06 0.01 0.26 -0.51 4.01 3.71 1xcdA1 ASP 71 H -0.17 0.18 -0.19 -0.55 8.40 7.67 1xcdA1 ASP 71 HA -0.29 0.05 0.28 -0.75 4.63 3.92 1xcdA1 ASP 71 HB2 -0.50 0.17 0.09 -0.04 2.71 2.43 1xcdA1 ASP 71 HB3 -1.00 0.02 0.02 -0.04 2.70 1.71 1xcdA1 PHE 72 H -0.07 0.17 -0.42 -0.55 8.34 7.47 1xcdA1 PHE 72 HA 0.02 0.30 1.07 -0.75 4.62 5.26 1xcdA1 PHE 72 HB2 0.04 0.14 0.07 -0.04 3.15 3.37 1xcdA1 PHE 72 HB3 0.06 -0.02 0.10 -0.04 3.06 3.16 1xcdA1 PHE 72 HD2 0.01 0.14 -0.11 -0.04 7.28 7.28 1xcdA1 PHE 72 HE2 0.05 -0.04 -0.11 -0.04 7.38 7.24 1xcdA1 PHE 72 HZ 0.14 -0.05 -0.10 -0.04 7.32 7.27 1xcdA1 LYS 73 H -0.00 0.34 -0.12 -0.55 8.42 8.08 1xcdA1 LYS 73 HA 0.06 0.08 0.60 -0.75 4.32 4.30 1xcdA1 LYS 73 HB2 0.01 -0.04 0.04 -0.04 1.87 1.85 1xcdA1 LYS 73 HB3 0.01 0.01 0.10 -0.04 1.79 1.87 1xcdA1 LYS 73 HG2 -0.03 0.40 0.15 -0.04 1.46 1.94 1xcdA1 LYS 73 HG3 -0.01 -0.05 0.02 -0.04 1.46 1.39 1xcdA1 LYS 73 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1xcdA1 LYS 73 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.64 1xcdA1 LYS 73 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.89 1xcdA1 LYS 73 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.90 1xcdA1 ASN 74 H 0.03 0.13 0.16 -0.55 8.53 8.31 1xcdA1 ASN 74 HA 0.02 -0.01 0.36 -0.75 4.76 4.38 1xcdA1 ASN 74 HB2 0.02 0.23 -0.03 -0.04 2.88 3.06 1xcdA1 ASN 74 HB3 0.02 -0.02 0.23 -0.04 2.79 2.97 1xcdA1 ASN 74 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.92 1xcdA1 ASN 74 HD22 0.01 0.07 -0.19 -0.04 7.74 7.59 1xcdA1 LEU 75 H 0.06 0.23 -0.43 -0.55 8.37 7.69 1xcdA1 LEU 75 HA 0.03 0.24 0.76 -0.75 4.35 4.63 1xcdA1 LEU 75 HB2 0.12 0.11 -0.02 -0.04 1.64 1.80 1xcdA1 LEU 75 HB3 0.05 -0.06 0.10 -0.04 1.64 1.68 1xcdA1 LEU 75 HG 0.09 0.14 -0.36 -0.04 1.64 1.47 1xcdA1 LEU 75 HD13 0.24 -0.02 -0.07 -0.04 0.93 1.04 1xcdA1 LEU 75 HD23 0.04 0.01 -0.15 -0.04 0.89 0.75 1xcdA1 LYS 76 H 0.02 0.26 -0.27 -0.55 8.42 7.88 1xcdA1 LYS 76 HA 0.02 0.12 0.56 -0.75 4.32 4.26 1xcdA1 LYS 76 HB2 0.01 0.05 0.00 -0.04 1.87 1.89 1xcdA1 LYS 76 HB3 0.01 0.00 0.09 -0.04 1.79 1.85 1xcdA1 LYS 76 HG2 0.02 0.07 0.07 -0.04 1.46 1.58 1xcdA1 LYS 76 HG3 0.02 -0.12 -0.03 -0.04 1.46 1.30 1xcdA1 LYS 76 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1xcdA1 LYS 76 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1xcdA1 LYS 76 HE2 0.02 0.01 0.05 -0.04 2.99 3.02 1xcdA1 LYS 76 HE3 0.02 -0.05 0.05 -0.04 2.99 2.97 1xcdA1 ASN 77 H 0.00 0.20 -0.24 -0.55 8.53 7.94 1xcdA1 ASN 77 HA 0.01 0.20 0.84 -0.75 4.76 5.05 1xcdA1 ASN 77 HB2 -0.01 0.08 -0.10 -0.04 2.88 2.81 1xcdA1 ASN 77 HB3 0.00 -0.02 0.03 -0.04 2.79 2.76 1xcdA1 ASN 77 HD21 0.01 -0.05 -0.09 -0.04 7.03 6.85 1xcdA1 ASN 77 HD22 0.00 0.14 -0.03 -0.04 7.74 7.81 1xcdA1 LEU 78 H -0.02 0.11 -0.37 -0.55 8.37 7.54 1xcdA1 LEU 78 HA -0.15 0.08 0.46 -0.75 4.35 3.99 1xcdA1 LEU 78 HB2 -0.03 0.02 0.02 -0.04 1.64 1.60 1xcdA1 LEU 78 HB3 -0.06 -0.02 0.07 -0.04 1.64 1.59 1xcdA1 LEU 78 HG -0.14 -0.07 -0.30 -0.04 1.64 1.08 1xcdA1 LEU 78 HD13 -0.10 -0.03 -0.39 -0.04 0.93 0.38 1xcdA1 LEU 78 HD23 -0.08 -0.02 -0.08 -0.04 0.89 0.67 1xcdA1 HIS 79 H -0.46 0.48 0.46 -0.55 8.41 8.35 1xcdA1 HIS 79 HA -0.06 0.28 0.94 -0.75 4.63 5.03 1xcdA1 HIS 79 HB2 -0.05 -0.11 0.24 -0.04 3.26 3.30 1xcdA1 HIS 79 HB3 -0.04 0.11 0.11 -0.04 3.20 3.34 1xcdA1 HIS 79 HD2 -0.03 0.03 0.11 -0.04 6.97 7.04 1xcdA1 HIS 79 HE1 -0.04 -0.09 -0.05 -0.04 7.75 7.53 1xcdA1 THR 80 H -0.28 0.38 0.20 -0.55 8.28 8.03 1xcdA1 THR 80 HA -0.16 0.19 1.06 -0.75 4.39 4.74 1xcdA1 THR 80 HB -0.10 -0.04 0.18 -0.04 4.32 4.32 1xcdA1 THR 80 HG23 -0.22 -0.02 -0.14 -0.04 1.22 0.80 1xcdA1 LEU 81 H -0.30 0.57 0.29 -0.55 8.37 8.38 1xcdA1 LEU 81 HA -0.14 0.22 1.07 -0.75 4.35 4.75 1xcdA1 LEU 81 HB2 -0.25 0.06 -0.08 -0.04 1.64 1.32 1xcdA1 LEU 81 HB3 -0.31 -0.01 0.19 -0.04 1.64 1.48 1xcdA1 LEU 81 HG -0.16 -0.09 -0.26 -0.04 1.64 1.09 1xcdA1 LEU 81 HD13 -0.02 0.02 -0.03 -0.04 0.93 0.86 1xcdA1 LEU 81 HD23 -0.61 0.00 -0.08 -0.04 0.89 0.16 1xcdA1 ILE 82 H -0.05 0.68 0.34 -0.55 8.25 8.68 1xcdA1 ILE 82 HA 0.02 0.12 1.10 -0.75 4.18 4.67 1xcdA1 ILE 82 HB 0.03 -0.10 0.33 -0.04 1.89 2.10 1xcdA1 ILE 82 HG12 0.03 0.02 -0.11 -0.04 1.49 1.39 1xcdA1 ILE 82 HG13 -0.09 0.01 -0.26 -0.04 1.21 0.82 1xcdA1 ILE 82 HG23 0.12 0.00 -0.01 -0.04 0.93 1.01 1xcdA1 ILE 82 HD13 0.05 0.01 -0.06 -0.04 0.88 0.84 1xcdA1 LEU 83 H 0.07 0.62 0.28 -0.55 8.37 8.80 1xcdA1 LEU 83 HA 0.08 0.16 0.64 -0.75 4.35 4.47 1xcdA1 LEU 83 HB2 0.08 0.09 0.00 -0.04 1.64 1.77 1xcdA1 LEU 83 HB3 0.11 -0.03 0.04 -0.04 1.64 1.72 1xcdA1 LEU 83 HG 0.07 -0.08 -0.47 -0.04 1.64 1.13 1xcdA1 LEU 83 HD13 0.23 -0.01 -0.14 -0.04 0.93 0.98 1xcdA1 LEU 83 HD23 0.19 0.01 -0.08 -0.04 0.89 0.97 1xcdA1 ILE 84 H 0.09 -0.10 -0.00 -0.55 8.25 7.69 1xcdA1 ILE 84 HA 0.07 0.37 0.29 -0.75 4.18 4.15 1xcdA1 ILE 84 HB 0.06 -0.10 0.03 -0.04 1.89 1.84 1xcdA1 ILE 84 HG12 0.05 -0.04 -0.03 -0.04 1.49 1.43 1xcdA1 ILE 84 HG13 0.14 -0.06 0.05 -0.04 1.21 1.30 1xcdA1 ILE 84 HG23 0.03 0.01 -0.17 -0.04 0.93 0.76 1xcdA1 ILE 84 HD13 0.02 0.00 -0.01 -0.04 0.88 0.85 1xcdA1 ASN 85 H 0.05 0.52 0.35 -0.55 8.53 8.90 1xcdA1 ASN 85 HA 0.04 0.39 0.66 -0.75 4.76 5.09 1xcdA1 ASN 85 HB2 0.03 -0.05 0.08 -0.04 2.88 2.90 1xcdA1 ASN 85 HB3 0.03 -0.14 0.05 -0.04 2.79 2.69 1xcdA1 ASN 85 HD21 0.02 0.01 0.05 -0.04 7.03 7.07 1xcdA1 ASN 85 HD22 0.02 -0.07 0.07 -0.04 7.74 7.71 1xcdA1 ASN 86 H 0.05 0.28 0.19 -0.55 8.53 8.49 1xcdA1 ASN 86 HA 0.04 0.33 0.79 -0.75 4.76 5.17 1xcdA1 ASN 86 HB2 0.06 0.09 0.04 -0.04 2.88 3.03 1xcdA1 ASN 86 HB3 0.05 -0.07 0.17 -0.04 2.79 2.90 1xcdA1 ASN 86 HD21 0.06 0.28 -0.16 -0.04 7.03 7.18 1xcdA1 ASN 86 HD22 0.07 0.65 -0.24 -0.04 7.74 8.18 1xcdA1 LYS 87 H 0.04 0.51 0.04 -0.55 8.42 8.45 1xcdA1 LYS 87 HA 0.03 0.18 0.79 -0.75 4.32 4.56 1xcdA1 LYS 87 HB2 0.02 0.05 -0.07 -0.04 1.87 1.83 1xcdA1 LYS 87 HB3 0.02 -0.04 0.13 -0.04 1.79 1.86 1xcdA1 LYS 87 HG2 0.02 -0.02 -0.29 -0.04 1.46 1.13 1xcdA1 LYS 87 HG3 0.02 -0.02 -0.07 -0.04 1.46 1.35 1xcdA1 LYS 87 HD2 0.02 -0.06 -0.03 -0.04 1.69 1.58 1xcdA1 LYS 87 HD3 0.02 0.21 -0.13 -0.04 1.68 1.74 1xcdA1 LYS 87 HE2 0.02 0.06 -0.11 -0.04 2.99 2.93 1xcdA1 LYS 87 HE3 0.02 -0.05 -0.05 -0.04 2.99 2.87 1xcdA1 ILE 88 H 0.05 0.06 -0.09 -0.55 8.25 7.73 1xcdA1 ILE 88 HA 0.04 0.17 0.28 -0.75 4.18 3.92 1xcdA1 ILE 88 HB 0.07 -0.04 0.03 -0.04 1.89 1.91 1xcdA1 ILE 88 HG12 0.08 -0.06 -0.34 -0.04 1.49 1.13 1xcdA1 ILE 88 HG13 0.07 0.01 -0.04 -0.04 1.21 1.21 1xcdA1 ILE 88 HG23 0.08 -0.02 -0.27 -0.04 0.93 0.68 1xcdA1 ILE 88 HD13 0.13 0.02 -0.11 -0.04 0.88 0.87 1xcdA1 SER 89 H 0.03 0.58 0.39 -0.55 8.46 8.92 1xcdA1 SER 89 HA 0.03 0.31 0.74 -0.75 4.49 4.82 1xcdA1 SER 89 HB2 0.01 -0.04 0.20 -0.04 3.95 4.09 1xcdA1 SER 89 HB3 0.02 0.05 0.01 -0.04 3.93 3.97 1xcdA1 LYS 90 H 0.03 0.16 0.13 -0.55 8.42 8.18 1xcdA1 LYS 90 HA 0.02 0.05 0.51 -0.75 4.32 4.15 1xcdA1 LYS 90 HB2 -0.00 -0.03 -0.02 -0.04 1.87 1.78 1xcdA1 LYS 90 HB3 0.00 0.21 0.02 -0.04 1.79 1.98 1xcdA1 LYS 90 HG2 0.01 -0.00 -0.06 -0.04 1.46 1.36 1xcdA1 LYS 90 HG3 -0.00 -0.10 0.01 -0.04 1.46 1.33 1xcdA1 LYS 90 HD2 0.00 0.07 -0.07 -0.04 1.69 1.65 1xcdA1 LYS 90 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.59 1xcdA1 LYS 90 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 1xcdA1 LYS 90 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.92 1xcdA1 ILE 91 H 0.01 0.25 0.07 -0.55 8.25 8.03 1xcdA1 ILE 91 HA -0.04 0.12 1.03 -0.75 4.18 4.54 1xcdA1 ILE 91 HB 0.03 -0.02 0.09 -0.04 1.89 1.95 1xcdA1 ILE 91 HG12 0.08 0.01 -0.12 -0.04 1.49 1.42 1xcdA1 ILE 91 HG13 0.07 -0.16 -0.52 -0.04 1.21 0.56 1xcdA1 ILE 91 HG23 -0.23 0.05 -0.09 -0.04 0.93 0.62 1xcdA1 ILE 91 HD13 0.26 0.02 -0.10 -0.04 0.88 1.02 1xcdA1 SER 92 H -0.07 0.43 0.19 -0.55 8.46 8.46 1xcdA1 SER 92 HA -0.04 0.04 0.39 -0.75 4.49 4.12 1xcdA1 SER 92 HB2 -0.08 -0.02 0.01 -0.04 3.95 3.82 1xcdA1 SER 92 HB3 -0.05 0.08 0.08 -0.04 3.93 4.00 1xcdA1 PRO 93 HA -0.02 0.08 0.52 -0.51 4.44 4.51 1xcdA1 PRO 93 HB2 -0.02 0.02 0.06 -0.04 2.28 2.31 1xcdA1 PRO 93 HB3 -0.01 -0.00 0.07 -0.04 2.02 2.03 1xcdA1 PRO 93 HG2 -0.02 0.03 0.10 -0.04 2.03 2.10 1xcdA1 PRO 93 HG3 -0.02 0.04 0.13 -0.04 2.03 2.13 1xcdA1 PRO 93 HD2 -0.03 0.08 0.22 -0.04 3.68 3.91 1xcdA1 PRO 93 HD3 -0.03 0.10 0.23 -0.04 3.65 3.91 1xcdA1 GLY 94 H -0.01 0.55 0.21 -0.55 8.43 8.64 1xcdA1 GLY 94 HA2 0.02 0.31 0.49 -0.51 4.01 4.32 1xcdA1 GLY 94 HA3 -0.00 0.03 0.40 -0.51 4.01 3.92 1xcdA1 ALA 95 H -0.13 0.47 -0.45 -0.55 8.40 7.73 1xcdA1 ALA 95 HA -0.07 0.07 0.27 -0.75 4.34 3.86 1xcdA1 ALA 95 HB3 -0.32 -0.02 -0.13 -0.04 1.41 0.90 1xcdA1 PHE 96 H -0.08 0.10 -0.37 -0.55 8.34 7.44 1xcdA1 PHE 96 HA -0.01 0.16 0.66 -0.75 4.62 4.68 1xcdA1 PHE 96 HB2 -0.03 0.06 -0.01 -0.04 3.15 3.12 1xcdA1 PHE 96 HB3 -0.10 0.02 0.07 -0.04 3.06 3.01 1xcdA1 PHE 96 HD2 -0.24 0.07 -0.10 -0.04 7.28 6.97 1xcdA1 PHE 96 HE2 -0.08 -0.01 -0.11 -0.04 7.38 7.15 1xcdA1 PHE 96 HZ 0.04 -0.03 -0.11 -0.04 7.32 7.18 1xcdA1 ALA 97 H 0.07 0.32 -0.35 -0.55 8.40 7.90 1xcdA1 ALA 97 HA 0.07 -0.01 0.22 -0.75 4.34 3.86 1xcdA1 ALA 97 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 1xcdA1 PRO 98 HA 0.04 0.03 0.44 -0.51 4.44 4.44 1xcdA1 PRO 98 HB2 0.07 -0.01 0.04 -0.04 2.28 2.34 1xcdA1 PRO 98 HB3 0.04 -0.05 0.07 -0.04 2.02 2.04 1xcdA1 PRO 98 HG2 0.14 0.14 -0.15 -0.04 2.03 2.12 1xcdA1 PRO 98 HG3 0.07 0.01 -0.08 -0.04 2.03 1.99 1xcdA1 PRO 98 HD2 0.08 0.09 -0.41 -0.04 3.68 3.40 1xcdA1 PRO 98 HD3 0.04 0.08 0.01 -0.04 3.65 3.75 1xcdA1 LEU 99 H 0.07 0.54 -0.73 -0.55 8.37 7.70 1xcdA1 LEU 99 HA 0.03 0.21 0.66 -0.75 4.35 4.49 1xcdA1 LEU 99 HB2 0.00 0.10 0.25 -0.04 1.64 1.96 1xcdA1 LEU 99 HB3 -0.04 -0.02 0.17 -0.04 1.64 1.70 1xcdA1 LEU 99 HG 0.09 -0.00 -0.03 -0.04 1.64 1.65 1xcdA1 LEU 99 HD13 -0.28 -0.04 0.01 -0.04 0.93 0.59 1xcdA1 LEU 99 HD23 0.06 0.00 -0.01 -0.04 0.89 0.90 1xcdA1 VAL 100 H 0.02 0.39 -0.21 -0.55 8.24 7.89 1xcdA1 VAL 100 HA 0.02 0.03 0.30 -0.75 4.13 3.72 1xcdA1 VAL 100 HB 0.02 -0.04 0.14 -0.04 2.12 2.19 1xcdA1 VAL 100 HG13 0.02 0.01 0.03 -0.04 0.97 0.99 1xcdA1 VAL 100 HG23 0.02 0.02 0.02 -0.04 0.95 0.97 1xcdA1 LYS 101 H 0.00 0.10 -0.61 -0.55 8.42 7.36 1xcdA1 LYS 101 HA 0.01 0.17 0.88 -0.75 4.32 4.63 1xcdA1 LYS 101 HB2 0.01 0.08 -0.22 -0.04 1.87 1.70 1xcdA1 LYS 101 HB3 0.03 -0.05 -0.00 -0.04 1.79 1.72 1xcdA1 LYS 101 HG2 0.01 0.00 -0.05 -0.04 1.46 1.39 1xcdA1 LYS 101 HG3 0.01 0.01 -0.18 -0.04 1.46 1.26 1xcdA1 LYS 101 HD2 0.02 0.05 0.05 -0.04 1.69 1.76 1xcdA1 LYS 101 HD3 0.02 -0.04 -0.00 -0.04 1.68 1.62 1xcdA1 LYS 101 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.92 1xcdA1 LYS 101 HE3 0.01 -0.06 -0.01 -0.04 2.99 2.89 1xcdA1 LEU 102 H -0.01 0.43 -0.04 -0.55 8.37 8.20 1xcdA1 LEU 102 HA -0.04 0.10 0.51 -0.75 4.35 4.17 1xcdA1 LEU 102 HB2 -0.07 0.05 0.13 -0.04 1.64 1.71 1xcdA1 LEU 102 HB3 -0.06 -0.04 0.12 -0.04 1.64 1.62 1xcdA1 LEU 102 HG -0.14 -0.09 -0.42 -0.04 1.64 0.95 1xcdA1 LEU 102 HD13 -0.17 0.01 -0.24 -0.04 0.93 0.49 1xcdA1 LEU 102 HD23 -0.26 -0.02 -0.07 -0.04 0.89 0.50 1xcdA1 GLU 103 H -0.01 0.43 0.40 -0.55 8.60 8.88 1xcdA1 GLU 103 HA -0.02 0.22 0.87 -0.75 4.29 4.61 1xcdA1 GLU 103 HB2 -0.02 0.05 0.20 -0.04 2.09 2.28 1xcdA1 GLU 103 HB3 -0.03 -0.09 0.15 -0.04 1.99 1.98 1xcdA1 GLU 103 HG2 -0.01 0.09 -0.10 -0.04 2.34 2.27 1xcdA1 GLU 103 HG3 0.02 0.23 0.05 -0.04 2.34 2.60 1xcdA1 ARG 104 H -0.10 0.43 0.32 -0.55 8.46 8.55 1xcdA1 ARG 104 HA -0.07 0.24 1.15 -0.75 4.34 4.90 1xcdA1 ARG 104 HB2 -0.25 -0.01 0.25 -0.04 1.90 1.84 1xcdA1 ARG 104 HB3 -0.61 -0.05 0.01 -0.04 1.80 1.11 1xcdA1 ARG 104 HG2 0.05 -0.01 0.01 -0.04 1.67 1.68 1xcdA1 ARG 104 HG3 -0.04 0.01 -0.35 -0.04 1.67 1.25 1xcdA1 ARG 104 HD2 -0.02 -0.05 -0.02 -0.04 3.22 3.08 1xcdA1 ARG 104 HD3 0.03 0.01 -0.04 -0.04 3.22 3.18 1xcdA1 LEU 105 H -0.06 0.68 0.33 -0.55 8.37 8.78 1xcdA1 LEU 105 HA -0.29 0.20 1.02 -0.75 4.35 4.52 1xcdA1 LEU 105 HB2 -0.29 0.05 -0.10 -0.04 1.64 1.27 1xcdA1 LEU 105 HB3 -0.13 -0.01 0.17 -0.04 1.64 1.62 1xcdA1 LEU 105 HG -0.23 -0.08 -0.23 -0.04 1.64 1.06 1xcdA1 LEU 105 HD13 -0.58 0.02 -0.02 -0.04 0.93 0.30 1xcdA1 LEU 105 HD23 -0.67 0.00 -0.08 -0.04 0.89 0.11 1xcdA1 TYR 106 H -0.10 0.61 0.29 -0.55 8.29 8.55 1xcdA1 TYR 106 HA -0.03 0.12 1.09 -0.75 4.56 4.99 1xcdA1 TYR 106 HB2 -0.03 -0.07 0.36 -0.04 3.06 3.28 1xcdA1 TYR 106 HB3 -0.01 -0.04 0.12 -0.04 2.98 3.01 1xcdA1 TYR 106 HD2 -0.03 0.09 -0.33 -0.04 7.15 6.84 1xcdA1 TYR 106 HE2 -0.03 0.03 -0.11 -0.04 6.85 6.70 1xcdA1 LEU 107 H 0.10 0.82 0.33 -0.55 8.37 9.08 1xcdA1 LEU 107 HA 0.08 0.15 0.72 -0.75 4.35 4.54 1xcdA1 LEU 107 HB2 0.06 0.06 0.05 -0.04 1.64 1.77 1xcdA1 LEU 107 HB3 0.08 -0.03 0.07 -0.04 1.64 1.73 1xcdA1 LEU 107 HG -0.04 -0.08 -0.41 -0.04 1.64 1.07 1xcdA1 LEU 107 HD13 0.03 0.00 -0.10 -0.04 0.93 0.82 1xcdA1 LEU 107 HD23 0.11 0.01 -0.12 -0.04 0.89 0.85 1xcdA1 SER 108 H 0.07 -0.04 -0.10 -0.55 8.46 7.85 1xcdA1 SER 108 HA 0.07 0.23 0.27 -0.75 4.49 4.30 1xcdA1 SER 108 HB2 0.03 -0.07 0.02 -0.04 3.95 3.88 1xcdA1 SER 108 HB3 0.09 0.12 0.00 -0.04 3.93 4.10 1xcdA1 LYS 109 H 0.06 0.71 0.31 -0.55 8.42 8.95 1xcdA1 LYS 109 HA 0.04 0.31 0.59 -0.75 4.32 4.51 1xcdA1 LYS 109 HB2 0.04 -0.18 0.17 -0.04 1.87 1.86 1xcdA1 LYS 109 HB3 0.04 0.04 0.34 -0.04 1.79 2.17 1xcdA1 LYS 109 HG2 0.05 0.09 0.10 -0.04 1.46 1.67 1xcdA1 LYS 109 HG3 0.06 -0.09 -0.11 -0.04 1.46 1.28 1xcdA1 LYS 109 HD2 0.03 -0.07 -0.03 -0.04 1.69 1.58 1xcdA1 LYS 109 HD3 0.03 0.04 0.05 -0.04 1.68 1.76 1xcdA1 LYS 109 HE2 0.04 -0.04 -0.04 -0.04 2.99 2.90 1xcdA1 LYS 109 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 1xcdA1 ASN 110 H 0.04 0.26 0.18 -0.55 8.53 8.46 1xcdA1 ASN 110 HA 0.04 0.26 0.62 -0.75 4.76 4.92 1xcdA1 ASN 110 HB2 0.06 0.13 -0.03 -0.04 2.88 2.99 1xcdA1 ASN 110 HB3 0.05 -0.07 0.15 -0.04 2.79 2.88 1xcdA1 ASN 110 HD21 0.07 0.25 -0.28 -0.04 7.03 7.03 1xcdA1 ASN 110 HD22 0.07 0.56 -0.36 -0.04 7.74 7.97 1xcdA1 GLN 111 H 0.04 0.49 0.04 -0.55 8.47 8.49 1xcdA1 GLN 111 HA 0.02 0.19 0.90 -0.75 4.36 4.71 1xcdA1 GLN 111 HB2 0.02 0.07 -0.21 -0.04 2.15 1.99 1xcdA1 GLN 111 HB3 0.02 -0.05 0.13 -0.04 2.02 2.08 1xcdA1 GLN 111 HG2 0.02 0.01 -0.10 -0.04 2.40 2.29 1xcdA1 GLN 111 HG3 0.02 -0.02 -0.42 -0.04 2.39 1.93 1xcdA1 GLN 111 HE21 0.02 -0.02 -0.00 -0.04 6.97 6.93 1xcdA1 GLN 111 HE22 0.02 0.07 -0.03 -0.04 7.69 7.71 1xcdA1 LEU 112 H 0.04 0.05 -0.15 -0.55 8.37 7.76 1xcdA1 LEU 112 HA 0.03 0.07 0.43 -0.75 4.35 4.13 1xcdA1 LEU 112 HB2 0.04 -0.04 0.00 -0.04 1.64 1.61 1xcdA1 LEU 112 HB3 0.04 0.07 -0.11 -0.04 1.64 1.60 1xcdA1 LEU 112 HG 0.06 -0.03 -0.10 -0.04 1.64 1.53 1xcdA1 LEU 112 HD13 0.07 0.05 -0.16 -0.04 0.93 0.85 1xcdA1 LEU 112 HD23 0.08 0.02 -0.07 -0.04 0.89 0.88 1xcdA1 LYS 113 H 0.02 0.12 0.19 -0.55 8.42 8.20 1xcdA1 LYS 113 HA 0.02 0.42 0.68 -0.75 4.32 4.68 1xcdA1 LYS 113 HB2 0.01 -0.04 0.12 -0.04 1.87 1.92 1xcdA1 LYS 113 HB3 0.01 -0.05 0.13 -0.04 1.79 1.84 1xcdA1 LYS 113 HG2 0.01 0.12 0.07 -0.04 1.46 1.62 1xcdA1 LYS 113 HG3 0.01 -0.04 0.08 -0.04 1.46 1.47 1xcdA1 LYS 113 HD2 0.01 -0.07 0.06 -0.04 1.69 1.65 1xcdA1 LYS 113 HD3 0.01 0.15 -0.03 -0.04 1.68 1.77 1xcdA1 LYS 113 HE2 0.01 0.12 0.01 -0.04 2.99 3.09 1xcdA1 LYS 113 HE3 0.01 -0.06 0.03 -0.04 2.99 2.93 1xcdA1 GLU 114 H 0.02 0.19 0.12 -0.55 8.60 8.38 1xcdA1 GLU 114 HA 0.02 0.09 0.66 -0.75 4.29 4.30 1xcdA1 GLU 114 HB2 -0.01 0.00 0.18 -0.04 2.09 2.23 1xcdA1 GLU 114 HB3 0.00 0.05 -0.04 -0.04 1.99 1.97 1xcdA1 GLU 114 HG2 0.01 -0.12 -0.06 -0.04 2.34 2.13 1xcdA1 GLU 114 HG3 0.00 0.13 -0.20 -0.04 2.34 2.23 1xcdA1 LEU 115 H -0.01 0.15 0.20 -0.55 8.37 8.15 1xcdA1 LEU 115 HA 0.02 0.12 0.48 -0.75 4.35 4.22 1xcdA1 LEU 115 HB2 -0.14 -0.08 0.06 -0.04 1.64 1.44 1xcdA1 LEU 115 HB3 -0.10 0.13 0.03 -0.04 1.64 1.65 1xcdA1 LEU 115 HG 0.04 -0.04 0.06 -0.04 1.64 1.65 1xcdA1 LEU 115 HD13 0.11 0.01 -0.06 -0.04 0.93 0.95 1xcdA1 LEU 115 HD23 0.08 0.01 -0.12 -0.04 0.89 0.83 1xcdA1 PRO 116 HA 0.03 0.05 0.59 -0.51 4.44 4.59 1xcdA1 PRO 116 HB2 0.22 0.10 -0.10 -0.04 2.28 2.46 1xcdA1 PRO 116 HB3 0.19 -0.01 0.04 -0.04 2.02 2.20 1xcdA1 PRO 116 HG2 0.09 0.05 0.03 -0.04 2.03 2.16 1xcdA1 PRO 116 HG3 0.20 0.03 -0.01 -0.04 2.03 2.21 1xcdA1 PRO 116 HD2 0.03 0.06 0.16 -0.04 3.68 3.88 1xcdA1 PRO 116 HD3 0.08 0.14 0.13 -0.04 3.65 3.96 1xcdA1 GLU 117 H -0.00 0.12 0.16 -0.55 8.60 8.33 1xcdA1 GLU 117 HA -0.04 0.11 0.52 -0.75 4.29 4.11 1xcdA1 GLU 117 HB2 -0.01 -0.05 0.13 -0.04 2.09 2.11 1xcdA1 GLU 117 HB3 -0.02 0.02 0.05 -0.04 1.99 2.00 1xcdA1 GLU 117 HG2 -0.03 0.05 0.06 -0.04 2.34 2.38 1xcdA1 GLU 117 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 1xcdA1 LYS 118 H -0.01 0.18 0.15 -0.55 8.42 8.18 1xcdA1 LYS 118 HA 0.02 0.13 0.39 -0.75 4.32 4.11 1xcdA1 LYS 118 HB2 0.02 -0.10 0.23 -0.04 1.87 1.98 1xcdA1 LYS 118 HB3 0.02 0.08 0.08 -0.04 1.79 1.93 1xcdA1 LYS 118 HG2 0.00 0.07 0.00 -0.04 1.46 1.49 1xcdA1 LYS 118 HG3 -0.00 -0.14 -0.30 -0.04 1.46 0.97 1xcdA1 LYS 118 HD2 0.00 0.02 -0.09 -0.04 1.69 1.58 1xcdA1 LYS 118 HD3 0.00 0.05 -0.03 -0.04 1.68 1.66 1xcdA1 LYS 118 HE2 -0.01 -0.05 -0.11 -0.04 2.99 2.78 1xcdA1 LYS 118 HE3 -0.00 0.03 -0.06 -0.04 2.99 2.92 1xcdA1 MET 119 H 0.03 0.21 0.03 -0.55 8.47 8.19 1xcdA1 MET 119 HA 0.13 0.09 0.65 -0.75 4.52 4.64 1xcdA1 MET 119 HB2 0.04 0.05 -0.02 -0.04 2.15 2.17 1xcdA1 MET 119 HB3 0.03 0.05 -0.04 -0.04 2.03 2.03 1xcdA1 MET 119 HG2 0.20 -0.06 -0.20 -0.04 2.63 2.53 1xcdA1 MET 119 HG3 0.06 0.12 -0.29 -0.04 2.56 2.40 1xcdA1 MET 119 HE3 -0.06 -0.00 -0.06 -0.04 2.10 1.94 1xcdA1 PRO 120 HA 0.03 0.02 0.36 -0.51 4.44 4.34 1xcdA1 PRO 120 HB2 -0.01 -0.01 0.06 -0.04 2.28 2.28 1xcdA1 PRO 120 HB3 0.01 0.15 0.07 -0.04 2.02 2.21 1xcdA1 PRO 120 HG2 -0.01 0.02 0.08 -0.04 2.03 2.07 1xcdA1 PRO 120 HG3 0.05 0.23 -0.05 -0.04 2.03 2.22 1xcdA1 PRO 120 HD2 -0.01 0.05 0.07 -0.04 3.68 3.75 1xcdA1 PRO 120 HD3 0.14 0.01 -0.04 -0.04 3.65 3.71 1xcdA1 LYS 121 H 0.02 0.15 0.16 -0.55 8.42 8.20 1xcdA1 LYS 121 HA 0.04 0.11 0.43 -0.75 4.32 4.14 1xcdA1 LYS 121 HB2 0.02 0.01 0.05 -0.04 1.87 1.91 1xcdA1 LYS 121 HB3 0.03 0.04 0.17 -0.04 1.79 1.99 1xcdA1 LYS 121 HG2 0.03 -0.03 0.09 -0.04 1.46 1.50 1xcdA1 LYS 121 HG3 0.02 -0.03 0.05 -0.04 1.46 1.46 1xcdA1 LYS 121 HD2 0.03 0.05 -0.08 -0.04 1.69 1.66 1xcdA1 LYS 121 HD3 0.04 0.10 -0.13 -0.04 1.68 1.65 1xcdA1 LYS 121 HE2 0.03 0.07 -0.00 -0.04 2.99 3.04 1xcdA1 LYS 121 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 1xcdA1 THR 122 H 0.01 0.04 -0.50 -0.55 8.28 7.29 1xcdA1 THR 122 HA 0.01 0.11 0.61 -0.75 4.39 4.37 1xcdA1 THR 122 HB 0.00 -0.00 -0.12 -0.04 4.32 4.15 1xcdA1 THR 122 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.16 1xcdA1 LEU 123 H 0.01 0.23 -0.39 -0.55 8.37 7.67 1xcdA1 LEU 123 HA -0.01 0.05 0.31 -0.75 4.35 3.94 1xcdA1 LEU 123 HB2 0.01 0.28 0.02 -0.04 1.64 1.91 1xcdA1 LEU 123 HB3 0.04 -0.09 -0.09 -0.04 1.64 1.47 1xcdA1 LEU 123 HG 0.00 -0.05 -0.28 -0.04 1.64 1.28 1xcdA1 LEU 123 HD13 -0.09 -0.02 -0.33 -0.04 0.93 0.45 1xcdA1 LEU 123 HD23 0.00 -0.03 -0.13 -0.04 0.89 0.69 1xcdA1 GLN 124 H -0.01 0.54 0.44 -0.55 8.47 8.89 1xcdA1 GLN 124 HA 0.01 0.25 0.75 -0.75 4.36 4.62 1xcdA1 GLN 124 HB2 -0.01 0.04 0.23 -0.04 2.15 2.37 1xcdA1 GLN 124 HB3 -0.00 -0.13 0.14 -0.04 2.02 1.98 1xcdA1 GLN 124 HG2 -0.00 0.14 0.03 -0.04 2.40 2.53 1xcdA1 GLN 124 HG3 -0.01 0.24 0.02 -0.04 2.39 2.60 1xcdA1 GLN 124 HE21 -0.03 -0.08 0.03 -0.04 6.97 6.85 1xcdA1 GLN 124 HE22 -0.02 0.11 0.03 -0.04 7.69 7.77 1xcdA1 GLU 125 H 0.01 0.48 0.37 -0.55 8.60 8.92 1xcdA1 GLU 125 HA 0.04 0.32 1.09 -0.75 4.29 4.99 1xcdA1 GLU 125 HB2 0.03 0.03 -0.05 -0.04 2.09 2.06 1xcdA1 GLU 125 HB3 0.09 -0.02 0.14 -0.04 1.99 2.16 1xcdA1 GLU 125 HG2 0.22 -0.07 -0.39 -0.04 2.34 2.05 1xcdA1 GLU 125 HG3 0.02 0.03 -0.08 -0.04 2.34 2.27 1xcdA1 LEU 126 H 0.07 0.57 0.35 -0.55 8.37 8.82 1xcdA1 LEU 126 HA 0.10 0.29 1.11 -0.75 4.35 5.10 1xcdA1 LEU 126 HB2 0.11 0.06 -0.09 -0.04 1.64 1.68 1xcdA1 LEU 126 HB3 0.15 -0.01 0.14 -0.04 1.64 1.88 1xcdA1 LEU 126 HG 0.13 -0.08 -0.34 -0.04 1.64 1.30 1xcdA1 LEU 126 HD13 0.03 0.03 -0.01 -0.04 0.93 0.94 1xcdA1 LEU 126 HD23 0.22 0.00 -0.10 -0.04 0.89 0.97 1xcdA1 ARG 127 H 0.14 0.58 0.38 -0.55 8.46 9.01 1xcdA1 ARG 127 HA 0.06 0.21 1.15 -0.75 4.34 5.00 1xcdA1 ARG 127 HB2 -0.06 -0.12 0.24 -0.04 1.90 1.92 1xcdA1 ARG 127 HB3 -0.07 -0.03 0.13 -0.04 1.80 1.78 1xcdA1 ARG 127 HG2 -0.08 0.07 -0.23 -0.04 1.67 1.39 1xcdA1 ARG 127 HG3 -0.01 0.04 -0.26 -0.04 1.67 1.40 1xcdA1 ARG 127 HD2 -0.48 0.05 -0.09 -0.04 3.22 2.66 1xcdA1 ARG 127 HD3 -0.91 -0.04 -0.03 -0.04 3.22 2.21 1xcdA1 VAL 128 H 0.10 0.72 0.19 -0.55 8.24 8.70 1xcdA1 VAL 128 HA 0.08 0.10 0.56 -0.75 4.13 4.10 1xcdA1 VAL 128 HB 0.09 0.02 0.05 -0.04 2.12 2.25 1xcdA1 VAL 128 HG13 0.06 0.01 -0.07 -0.04 0.97 0.93 1xcdA1 VAL 128 HG23 0.09 -0.00 -0.29 -0.04 0.95 0.71 1xcdA1 HIS 129 H 0.14 -0.02 -0.10 -0.55 8.41 7.89 1xcdA1 HIS 129 HA 0.02 0.29 0.38 -0.75 4.63 4.56 1xcdA1 HIS 129 HB2 -0.01 -0.08 0.05 -0.04 3.26 3.17 1xcdA1 HIS 129 HB3 -0.01 -0.04 -0.01 -0.04 3.20 3.10 1xcdA1 HIS 129 HD2 -0.01 0.02 -0.14 -0.04 6.97 6.79 1xcdA1 HIS 129 HE1 0.00 -0.03 -0.10 -0.04 7.75 7.59 1xcdA1 GLU 130 H -0.51 0.56 0.27 -0.55 8.60 8.38 1xcdA1 GLU 130 HA -0.13 0.44 0.64 -0.75 4.29 4.49 1xcdA1 GLU 130 HB2 0.05 -0.06 0.02 -0.04 2.09 2.06 1xcdA1 GLU 130 HB3 0.07 -0.10 0.10 -0.04 1.99 2.02 1xcdA1 GLU 130 HG2 0.02 0.01 0.22 -0.04 2.34 2.54 1xcdA1 GLU 130 HG3 -0.01 0.11 0.13 -0.04 2.34 2.52 1xcdA1 ASN 131 H -0.05 0.20 0.09 -0.55 8.53 8.23 1xcdA1 ASN 131 HA 0.01 0.43 0.83 -0.75 4.76 5.28 1xcdA1 ASN 131 HB2 0.02 0.13 -0.05 -0.04 2.88 2.94 1xcdA1 ASN 131 HB3 0.02 -0.18 0.15 -0.04 2.79 2.75 1xcdA1 ASN 131 HD21 0.05 0.39 -0.17 -0.04 7.03 7.27 1xcdA1 ASN 131 HD22 0.04 0.10 -0.58 -0.04 7.74 7.26 1xcdA1 GLU 132 H 0.02 0.41 0.06 -0.55 8.60 8.54 1xcdA1 GLU 132 HA 0.00 0.14 0.84 -0.75 4.29 4.52 1xcdA1 GLU 132 HB2 0.01 0.10 -0.04 -0.04 2.09 2.13 1xcdA1 GLU 132 HB3 0.01 -0.07 0.15 -0.04 1.99 2.04 1xcdA1 GLU 132 HG2 0.01 0.05 -0.08 -0.04 2.34 2.28 1xcdA1 GLU 132 HG3 0.01 -0.04 -0.42 -0.04 2.34 1.85 1xcdA1 ILE 133 H 0.01 0.05 -0.09 -0.55 8.25 7.67 1xcdA1 ILE 133 HA 0.02 0.14 0.21 -0.75 4.18 3.80 1xcdA1 ILE 133 HB 0.04 -0.03 -0.03 -0.04 1.89 1.83 1xcdA1 ILE 133 HG12 0.03 -0.03 -0.05 -0.04 1.49 1.40 1xcdA1 ILE 133 HG13 0.06 0.04 -0.11 -0.04 1.21 1.16 1xcdA1 ILE 133 HG23 0.05 -0.03 -0.23 -0.04 0.93 0.69 1xcdA1 ILE 133 HD13 0.04 -0.00 -0.46 -0.04 0.88 0.41 1xcdA1 THR 134 H 0.02 0.34 0.35 -0.55 8.28 8.44 1xcdA1 THR 134 HA 0.02 0.10 0.81 -0.75 4.39 4.56 1xcdA1 THR 134 HB 0.01 -0.07 0.10 -0.04 4.32 4.31 1xcdA1 THR 134 HG23 0.01 0.06 -0.18 -0.04 1.22 1.07 1xcdA1 LYS 135 H 0.02 0.14 0.27 -0.55 8.42 8.29 1xcdA1 LYS 135 HA 0.01 0.35 0.93 -0.75 4.32 4.87 1xcdA1 LYS 135 HB2 -0.00 -0.01 0.05 -0.04 1.87 1.87 1xcdA1 LYS 135 HB3 0.00 0.07 -0.04 -0.04 1.79 1.78 1xcdA1 LYS 135 HG2 0.00 0.04 0.14 -0.04 1.46 1.61 1xcdA1 LYS 135 HG3 -0.00 -0.09 0.11 -0.04 1.46 1.43 1xcdA1 LYS 135 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1xcdA1 LYS 135 HD3 -0.00 0.04 -0.02 -0.04 1.68 1.66 1xcdA1 LYS 135 HE2 -0.01 -0.05 -0.00 -0.04 2.99 2.89 1xcdA1 LYS 135 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 1xcdA1 VAL 136 H 0.01 0.81 0.27 -0.55 8.24 8.77 1xcdA1 VAL 136 HA 0.01 0.09 0.93 -0.75 4.13 4.41 1xcdA1 VAL 136 HB -0.00 -0.03 0.18 -0.04 2.12 2.22 1xcdA1 VAL 136 HG13 0.10 0.01 -0.16 -0.04 0.97 0.88 1xcdA1 VAL 136 HG23 0.14 -0.00 -0.22 -0.04 0.95 0.83 1xcdA1 ARG 137 H -0.06 0.16 0.06 -0.55 8.46 8.08 1xcdA1 ARG 137 HA -0.04 0.08 0.56 -0.75 4.34 4.18 1xcdA1 ARG 137 HB2 -0.08 -0.03 0.12 -0.04 1.90 1.87 1xcdA1 ARG 137 HB3 -0.04 -0.06 0.09 -0.04 1.80 1.75 1xcdA1 ARG 137 HG2 -0.03 -0.02 -0.04 -0.04 1.67 1.55 1xcdA1 ARG 137 HG3 -0.04 0.07 0.04 -0.04 1.67 1.70 1xcdA1 ARG 137 HD2 -0.02 -0.00 0.03 -0.04 3.22 3.18 1xcdA1 ARG 137 HD3 -0.02 0.00 0.03 -0.04 3.22 3.18 1xcdA1 LYS 138 H -0.03 0.16 0.22 -0.55 8.42 8.21 1xcdA1 LYS 138 HA 0.02 0.27 0.52 -0.75 4.32 4.38 1xcdA1 LYS 138 HB2 -0.03 0.06 0.00 -0.04 1.87 1.86 1xcdA1 LYS 138 HB3 -0.01 -0.07 0.07 -0.04 1.79 1.73 1xcdA1 LYS 138 HG2 0.02 -0.07 -0.13 -0.04 1.46 1.23 1xcdA1 LYS 138 HG3 0.01 0.17 0.06 -0.04 1.46 1.66 1xcdA1 LYS 138 HD2 -0.01 0.15 -0.15 -0.04 1.69 1.64 1xcdA1 LYS 138 HD3 -0.00 -0.08 -0.07 -0.04 1.68 1.49 1xcdA1 LYS 138 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.88 1xcdA1 LYS 138 HE3 0.02 -0.06 -0.06 -0.04 2.99 2.85 1xcdA1 SER 139 H -0.03 -0.02 -0.30 -0.55 8.46 7.56 1xcdA1 SER 139 HA -0.00 0.12 0.41 -0.75 4.49 4.26 1xcdA1 SER 139 HB2 -0.02 0.05 0.02 -0.04 3.95 3.96 1xcdA1 SER 139 HB3 -0.02 0.01 0.07 -0.04 3.93 3.95 1xcdA1 VAL 140 H -0.15 0.23 -0.27 -0.55 8.24 7.50 1xcdA1 VAL 140 HA -0.13 -0.05 0.42 -0.75 4.13 3.61 1xcdA1 VAL 140 HB -0.36 0.16 -0.07 -0.04 2.12 1.80 1xcdA1 VAL 140 HG13 -0.16 -0.06 -0.11 -0.04 0.97 0.60 1xcdA1 VAL 140 HG23 -1.13 0.10 -0.12 -0.04 0.95 -0.24 1xcdA1 PHE 141 H -0.05 0.23 -0.38 -0.55 8.34 7.58 1xcdA1 PHE 141 HA 0.04 0.18 0.67 -0.75 4.62 4.75 1xcdA1 PHE 141 HB2 0.01 0.25 0.10 -0.04 3.15 3.47 1xcdA1 PHE 141 HB3 0.07 -0.05 0.07 -0.04 3.06 3.12 1xcdA1 PHE 141 HD2 -0.02 0.15 -0.10 -0.04 7.28 7.27 1xcdA1 PHE 141 HE2 0.05 -0.04 -0.14 -0.04 7.38 7.21 1xcdA1 PHE 141 HZ 0.21 -0.06 -0.12 -0.04 7.32 7.31 1xcdA1 ASN 142 H 0.06 0.21 -0.27 -0.55 8.53 7.99 1xcdA1 ASN 142 HA 0.08 -0.00 0.50 -0.75 4.76 4.58 1xcdA1 ASN 142 HB2 0.03 0.10 0.18 -0.04 2.88 3.15 1xcdA1 ASN 142 HB3 0.03 -0.01 -0.00 -0.04 2.79 2.76 1xcdA1 ASN 142 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.96 1xcdA1 ASN 142 HD22 0.02 0.01 0.00 -0.04 7.74 7.73 1xcdA1 GLY 143 H 0.06 0.20 0.19 -0.55 8.43 8.33 1xcdA1 GLY 143 HA2 0.04 -0.01 0.40 -0.51 4.01 3.93 1xcdA1 GLY 143 HA3 0.04 0.11 0.58 -0.51 4.01 4.23 1xcdA1 LEU 144 H 0.10 0.35 -0.63 -0.55 8.37 7.64 1xcdA1 LEU 144 HA 0.06 0.10 0.52 -0.75 4.35 4.28 1xcdA1 LEU 144 HB2 0.18 0.03 0.14 -0.04 1.64 1.95 1xcdA1 LEU 144 HB3 0.12 -0.02 0.07 -0.04 1.64 1.77 1xcdA1 LEU 144 HG 0.12 0.05 -0.17 -0.04 1.64 1.60 1xcdA1 LEU 144 HD13 0.19 -0.03 -0.04 -0.04 0.93 1.01 1xcdA1 LEU 144 HD23 0.06 0.01 -0.18 -0.04 0.89 0.74 1xcdA1 ASN 145 H 0.04 0.55 0.29 -0.55 8.53 8.86 1xcdA1 ASN 145 HA 0.03 0.02 0.64 -0.75 4.76 4.70 1xcdA1 ASN 145 HB2 0.02 0.07 0.12 -0.04 2.88 3.05 1xcdA1 ASN 145 HB3 0.02 -0.02 0.16 -0.04 2.79 2.91 1xcdA1 ASN 145 HD21 0.02 -0.01 0.06 -0.04 7.03 7.06 1xcdA1 ASN 145 HD22 0.02 -0.00 0.07 -0.04 7.74 7.79 1xcdA1 GLN 146 H 0.03 0.14 -0.27 -0.55 8.47 7.82 1xcdA1 GLN 146 HA 0.01 0.15 0.83 -0.75 4.36 4.60 1xcdA1 GLN 146 HB2 0.02 0.15 -0.29 -0.04 2.15 1.98 1xcdA1 GLN 146 HB3 0.01 -0.04 -0.02 -0.04 2.02 1.93 1xcdA1 GLN 146 HG2 0.02 0.07 -0.01 -0.04 2.40 2.43 1xcdA1 GLN 146 HG3 0.01 -0.03 0.02 -0.04 2.39 2.34 1xcdA1 GLN 146 HE21 0.01 -0.03 -0.09 -0.04 6.97 6.82 1xcdA1 GLN 146 HE22 0.01 -0.08 -0.23 -0.04 7.69 7.35 1xcdA1 MET 147 H 0.04 0.01 -0.20 -0.55 8.47 7.77 1xcdA1 MET 147 HA 0.03 0.06 0.46 -0.75 4.52 4.32 1xcdA1 MET 147 HB2 0.05 0.11 0.10 -0.04 2.15 2.38 1xcdA1 MET 147 HB3 0.03 -0.09 -0.14 -0.04 2.03 1.78 1xcdA1 MET 147 HG2 0.08 0.18 -0.08 -0.04 2.63 2.76 1xcdA1 MET 147 HG3 0.15 -0.05 -0.06 -0.04 2.56 2.56 1xcdA1 MET 147 HE3 0.21 -0.03 -0.10 -0.04 2.10 2.14 1xcdA1 ILE 148 H 0.01 0.63 0.49 -0.55 8.25 8.84 1xcdA1 ILE 148 HA 0.01 0.24 1.06 -0.75 4.18 4.74 1xcdA1 ILE 148 HB 0.01 -0.11 0.17 -0.04 1.89 1.92 1xcdA1 ILE 148 HG12 -0.00 0.16 0.24 -0.04 1.49 1.85 1xcdA1 ILE 148 HG13 -0.01 -0.08 0.00 -0.04 1.21 1.08 1xcdA1 ILE 148 HG23 0.00 0.13 -0.07 -0.04 0.93 0.95 1xcdA1 ILE 148 HD13 -0.01 -0.02 0.02 -0.04 0.88 0.83 1xcdA1 VAL 149 H 0.01 0.46 0.42 -0.55 8.24 8.59 1xcdA1 VAL 149 HA 0.07 0.28 1.17 -0.75 4.13 4.91 1xcdA1 VAL 149 HB -0.06 -0.03 0.15 -0.04 2.12 2.15 1xcdA1 VAL 149 HG13 -0.29 -0.02 -0.17 -0.04 0.97 0.44 1xcdA1 VAL 149 HG23 -0.12 0.00 -0.14 -0.04 0.95 0.65 1xcdA1 VAL 150 H 0.16 0.43 0.22 -0.55 8.24 8.50 1xcdA1 VAL 150 HA 0.07 0.24 1.00 -0.75 4.13 4.68 1xcdA1 VAL 150 HB -0.09 -0.01 0.16 -0.04 2.12 2.13 1xcdA1 VAL 150 HG13 0.07 -0.02 -0.19 -0.04 0.97 0.79 1xcdA1 VAL 150 HG23 -0.03 0.01 -0.22 -0.04 0.95 0.67 1xcdA1 GLU 151 H 0.08 0.65 0.35 -0.55 8.60 9.14 1xcdA1 GLU 151 HA 0.13 0.17 1.05 -0.75 4.29 4.89 1xcdA1 GLU 151 HB2 0.05 0.06 0.02 -0.04 2.09 2.18 1xcdA1 GLU 151 HB3 0.02 0.03 0.24 -0.04 1.99 2.23 1xcdA1 GLU 151 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 1xcdA1 GLU 151 HG3 0.15 -0.12 -0.18 -0.04 2.34 2.15 1xcdA1 LEU 152 H 0.10 0.86 0.32 -0.55 8.37 9.09 1xcdA1 LEU 152 HA 0.10 0.15 0.79 -0.75 4.35 4.63 1xcdA1 LEU 152 HB2 0.10 0.02 0.05 -0.04 1.64 1.77 1xcdA1 LEU 152 HB3 0.11 -0.00 0.11 -0.04 1.64 1.82 1xcdA1 LEU 152 HG 0.13 -0.03 -0.34 -0.04 1.64 1.37 1xcdA1 LEU 152 HD13 0.33 -0.00 -0.13 -0.04 0.93 1.09 1xcdA1 LEU 152 HD23 0.19 0.04 -0.17 -0.04 0.89 0.91 1xcdA1 GLY 153 H 0.22 0.01 -0.06 -0.55 8.43 8.05 1xcdA1 GLY 153 HA2 0.01 0.06 0.49 -0.51 4.01 4.06 1xcdA1 GLY 153 HA3 0.13 -0.01 0.34 -0.51 4.01 3.97 1xcdA1 THR 154 H -0.09 0.80 0.30 -0.55 8.28 8.73 1xcdA1 THR 154 HA -0.10 0.41 0.53 -0.75 4.39 4.48 1xcdA1 THR 154 HB -0.62 -0.20 0.20 -0.04 4.32 3.67 1xcdA1 THR 154 HG23 -0.07 0.03 0.15 -0.04 1.22 1.28 1xcdA1 ASN 155 H -0.05 0.25 0.10 -0.55 8.53 8.29 1xcdA1 ASN 155 HA -0.03 0.30 0.74 -0.75 4.76 5.01 1xcdA1 ASN 155 HB2 -0.00 0.03 -0.01 -0.04 2.88 2.85 1xcdA1 ASN 155 HB3 0.01 0.08 0.05 -0.04 2.79 2.89 1xcdA1 ASN 155 HD21 -0.01 0.27 -0.10 -0.04 7.03 7.15 1xcdA1 ASN 155 HD22 -0.02 0.34 -0.28 -0.04 7.74 7.74 1xcdA1 PRO 156 HA 0.00 0.09 0.51 -0.51 4.44 4.54 1xcdA1 PRO 156 HB2 0.01 -0.03 0.09 -0.04 2.28 2.31 1xcdA1 PRO 156 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 1xcdA1 PRO 156 HG2 0.01 0.14 -0.26 -0.04 2.03 1.88 1xcdA1 PRO 156 HG3 0.00 0.04 -0.01 -0.04 2.03 2.02 1xcdA1 PRO 156 HD2 0.00 -0.05 0.09 -0.04 3.68 3.68 1xcdA1 PRO 156 HD3 -0.01 0.24 0.17 -0.04 3.65 4.01 1xcdA1 LEU 157 H 0.01 -0.01 -0.73 -0.55 8.37 7.10 1xcdA1 LEU 157 HA 0.02 0.03 0.35 -0.75 4.35 4.00 1xcdA1 LEU 157 HB2 0.04 0.09 -0.15 -0.04 1.64 1.58 1xcdA1 LEU 157 HB3 0.04 -0.07 -0.10 -0.04 1.64 1.47 1xcdA1 LEU 157 HG 0.05 0.01 -0.40 -0.04 1.64 1.26 1xcdA1 LEU 157 HD13 0.04 -0.01 -0.40 -0.04 0.93 0.52 1xcdA1 LEU 157 HD23 0.10 -0.01 -0.22 -0.04 0.89 0.72 1xcdA1 LYS 158 H 0.02 0.21 0.19 -0.55 8.42 8.29 1xcdA1 LYS 158 HA 0.02 0.21 0.60 -0.75 4.32 4.40 1xcdA1 LYS 158 HB2 0.02 0.02 0.12 -0.04 1.87 1.98 1xcdA1 LYS 158 HB3 0.02 -0.16 0.09 -0.04 1.79 1.70 1xcdA1 LYS 158 HG2 0.01 0.04 0.04 -0.04 1.46 1.52 1xcdA1 LYS 158 HG3 0.02 0.21 -0.20 -0.04 1.46 1.45 1xcdA1 LYS 158 HD2 0.01 0.06 0.01 -0.04 1.69 1.73 1xcdA1 LYS 158 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1xcdA1 LYS 158 HE2 0.01 -0.10 0.02 -0.04 2.99 2.87 1xcdA1 LYS 158 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1xcdA1 SER 159 H 0.02 0.22 0.14 -0.55 8.46 8.30 1xcdA1 SER 159 HA 0.04 0.13 0.38 -0.75 4.49 4.29 1xcdA1 SER 159 HB2 0.02 0.04 0.15 -0.04 3.95 4.12 1xcdA1 SER 159 HB3 0.02 0.12 0.07 -0.04 3.93 4.10 1xcdA1 SER 160 H 0.02 0.05 -0.29 -0.55 8.46 7.69 1xcdA1 SER 160 HA 0.01 0.12 0.44 -0.75 4.49 4.31 1xcdA1 SER 160 HB2 0.01 0.04 0.03 -0.04 3.95 3.99 1xcdA1 SER 160 HB3 0.01 -0.01 0.06 -0.04 3.93 3.95 1xcdA1 GLY 161 H 0.02 0.29 -0.32 -0.55 8.43 7.87 1xcdA1 GLY 161 HA2 0.01 0.05 0.52 -0.51 4.01 4.08 1xcdA1 GLY 161 HA3 0.02 0.23 0.44 -0.51 4.01 4.18 1xcdA1 ILE 162 H 0.02 0.35 -0.55 -0.55 8.25 7.52 1xcdA1 ILE 162 HA -0.01 0.05 0.99 -0.75 4.18 4.45 1xcdA1 ILE 162 HB 0.04 0.06 0.16 -0.04 1.89 2.11 1xcdA1 ILE 162 HG12 0.09 -0.01 -0.16 -0.04 1.49 1.36 1xcdA1 ILE 162 HG13 0.06 0.03 -0.22 -0.04 1.21 1.04 1xcdA1 ILE 162 HG23 -0.02 0.04 -0.09 -0.04 0.93 0.82 1xcdA1 ILE 162 HD13 0.14 -0.01 -0.11 -0.04 0.88 0.86 1xcdA1 GLU 163 H -0.04 0.26 0.13 -0.55 8.60 8.40 1xcdA1 GLU 163 HA -0.02 0.03 0.38 -0.75 4.29 3.93 1xcdA1 GLU 163 HB2 -0.06 -0.04 0.15 -0.04 2.09 2.11 1xcdA1 GLU 163 HB3 -0.03 0.06 0.09 -0.04 1.99 2.07 1xcdA1 GLU 163 HG2 -0.02 0.06 0.06 -0.04 2.34 2.40 1xcdA1 GLU 163 HG3 -0.03 0.08 0.06 -0.04 2.34 2.40 1xcdA1 ASN 164 H -0.01 0.06 0.19 -0.55 8.53 8.23 1xcdA1 ASN 164 HA -0.01 0.10 0.49 -0.75 4.76 4.59 1xcdA1 ASN 164 HB2 -0.00 -0.02 0.14 -0.04 2.88 2.95 1xcdA1 ASN 164 HB3 0.00 0.03 -0.04 -0.04 2.79 2.74 1xcdA1 ASN 164 HD21 0.01 -0.01 0.03 -0.04 7.03 7.01 1xcdA1 ASN 164 HD22 0.01 0.00 -0.01 -0.04 7.74 7.70 1xcdA1 GLY 165 H 0.01 0.43 0.14 -0.55 8.43 8.45 1xcdA1 GLY 165 HA2 0.02 0.33 0.49 -0.51 4.01 4.34 1xcdA1 GLY 165 HA3 0.00 0.03 0.39 -0.51 4.01 3.92 1xcdA1 ALA 166 H -0.13 0.34 -0.39 -0.55 8.40 7.68 1xcdA1 ALA 166 HA -0.09 -0.07 0.30 -0.75 4.34 3.73 1xcdA1 ALA 166 HB3 -0.42 0.03 -0.07 -0.04 1.41 0.91 1xcdA1 PHE 167 H -0.15 0.13 -0.30 -0.55 8.34 7.47 1xcdA1 PHE 167 HA -0.21 0.17 0.72 -0.75 4.62 4.55 1xcdA1 PHE 167 HB2 -0.10 0.07 -0.03 -0.04 3.15 3.04 1xcdA1 PHE 167 HB3 -0.24 0.03 0.06 -0.04 3.06 2.87 1xcdA1 PHE 167 HD2 -0.50 0.06 -0.11 -0.04 7.28 6.69 1xcdA1 PHE 167 HE2 -0.02 -0.01 -0.12 -0.04 7.38 7.19 1xcdA1 PHE 167 HZ 0.04 -0.03 -0.12 -0.04 7.32 7.17 1xcdA1 GLN 168 H 0.04 0.27 -0.34 -0.55 8.47 7.89 1xcdA1 GLN 168 HA 0.05 0.04 0.32 -0.75 4.36 4.01 1xcdA1 GLN 168 HB2 0.03 0.04 0.14 -0.04 2.15 2.32 1xcdA1 GLN 168 HB3 0.03 0.03 0.07 -0.04 2.02 2.10 1xcdA1 GLN 168 HG2 0.02 -0.04 -0.05 -0.04 2.40 2.28 1xcdA1 GLN 168 HG3 0.02 0.00 -0.00 -0.04 2.39 2.37 1xcdA1 GLN 168 HE21 0.02 0.02 -0.21 -0.04 6.97 6.75 1xcdA1 GLN 168 HE22 0.02 -0.02 -0.20 -0.04 7.69 7.45 1xcdA1 GLY 169 H 0.07 0.15 -0.45 -0.55 8.43 7.66 1xcdA1 GLY 169 HA2 0.05 -0.03 0.27 -0.51 4.01 3.79 1xcdA1 GLY 169 HA3 0.09 0.01 0.15 -0.51 4.01 3.75 1xcdA1 MET 170 H 0.05 0.49 -0.43 -0.55 8.47 8.04 1xcdA1 MET 170 HA 0.05 0.20 0.73 -0.75 4.52 4.74 1xcdA1 MET 170 HB2 -0.01 0.02 0.22 -0.04 2.15 2.33 1xcdA1 MET 170 HB3 0.01 0.00 0.13 -0.04 2.03 2.14 1xcdA1 MET 170 HG2 0.11 0.22 0.06 -0.04 2.63 2.97 1xcdA1 MET 170 HG3 0.07 -0.06 -0.02 -0.04 2.56 2.50 1xcdA1 MET 170 HE3 -0.50 0.02 0.02 -0.04 2.10 1.59 1xcdA1 LYS 171 H 0.03 0.27 0.07 -0.55 8.42 8.24 1xcdA1 LYS 171 HA 0.01 0.06 0.35 -0.75 4.32 3.98 1xcdA1 LYS 171 HB2 0.02 0.02 0.12 -0.04 1.87 1.98 1xcdA1 LYS 171 HB3 0.01 -0.01 0.13 -0.04 1.79 1.88 1xcdA1 LYS 171 HG2 0.01 -0.05 0.05 -0.04 1.46 1.43 1xcdA1 LYS 171 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 1xcdA1 LYS 171 HD2 0.03 0.07 -0.19 -0.04 1.69 1.55 1xcdA1 LYS 171 HD3 0.03 0.05 0.07 -0.04 1.68 1.78 1xcdA1 LYS 171 HE2 0.03 -0.04 0.01 -0.04 2.99 2.94 1xcdA1 LYS 171 HE3 0.02 -0.06 0.02 -0.04 2.99 2.93 1xcdA1 LYS 172 H 0.01 0.03 -0.56 -0.55 8.42 7.35 1xcdA1 LYS 172 HA -0.00 0.16 0.84 -0.75 4.32 4.57 1xcdA1 LYS 172 HB2 0.01 0.10 -0.11 -0.04 1.87 1.82 1xcdA1 LYS 172 HB3 0.01 0.11 -0.30 -0.04 1.79 1.57 1xcdA1 LYS 172 HG2 0.00 -0.06 0.02 -0.04 1.46 1.39 1xcdA1 LYS 172 HG3 -0.00 -0.02 0.05 -0.04 1.46 1.44 1xcdA1 LYS 172 HD2 0.00 -0.01 0.02 -0.04 1.69 1.67 1xcdA1 LYS 172 HD3 0.00 0.07 0.05 -0.04 1.68 1.76 1xcdA1 LYS 172 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.92 1xcdA1 LYS 172 HE3 -0.00 -0.05 0.02 -0.04 2.99 2.92 1xcdA1 LEU 173 H -0.00 0.19 -0.09 -0.55 8.37 7.91 1xcdA1 LEU 173 HA -0.00 0.06 0.40 -0.75 4.35 4.05 1xcdA1 LEU 173 HB2 -0.03 0.02 0.10 -0.04 1.64 1.70 1xcdA1 LEU 173 HB3 -0.03 -0.03 0.05 -0.04 1.64 1.58 1xcdA1 LEU 173 HG -0.06 -0.06 -0.36 -0.04 1.64 1.12 1xcdA1 LEU 173 HD13 -0.04 -0.01 -0.27 -0.04 0.93 0.56 1xcdA1 LEU 173 HD23 -0.18 -0.03 -0.08 -0.04 0.89 0.56 1xcdA1 SER 174 H 0.02 0.38 0.45 -0.55 8.46 8.78 1xcdA1 SER 174 HA -0.00 0.25 0.91 -0.75 4.49 4.90 1xcdA1 SER 174 HB2 0.01 0.15 0.08 -0.04 3.95 4.15 1xcdA1 SER 174 HB3 0.04 0.02 0.22 -0.04 3.93 4.17 1xcdA1 TYR 175 H 0.10 0.55 0.41 -0.55 8.29 8.81 1xcdA1 TYR 175 HA -0.03 0.24 1.09 -0.75 4.56 5.11 1xcdA1 TYR 175 HB2 -0.00 0.02 -0.05 -0.04 3.06 2.99 1xcdA1 TYR 175 HB3 -0.02 0.02 0.24 -0.04 2.98 3.18 1xcdA1 TYR 175 HD2 0.02 -0.03 -0.32 -0.04 7.15 6.77 1xcdA1 TYR 175 HE2 -0.04 -0.03 -0.12 -0.04 6.85 6.62 1xcdA1 ILE 176 H -0.37 0.51 0.34 -0.55 8.25 8.17 1xcdA1 ILE 176 HA 0.02 0.22 0.86 -0.75 4.18 4.53 1xcdA1 ILE 176 HB -0.27 0.08 -0.12 -0.04 1.89 1.53 1xcdA1 ILE 176 HG12 -0.33 -0.06 -0.17 -0.04 1.49 0.88 1xcdA1 ILE 176 HG13 -0.30 0.03 0.09 -0.04 1.21 0.98 1xcdA1 ILE 176 HG23 -0.28 0.01 -0.02 -0.04 0.93 0.59 1xcdA1 ILE 176 HD13 -1.31 -0.00 -0.09 -0.04 0.88 -0.57 1xcdA1 ARG 177 H 0.02 0.54 0.33 -0.55 8.46 8.80 1xcdA1 ARG 177 HA -0.05 0.38 1.00 -0.75 4.34 4.91 1xcdA1 ARG 177 HB2 0.01 0.03 -0.03 -0.04 1.90 1.87 1xcdA1 ARG 177 HB3 0.23 -0.05 0.18 -0.04 1.80 2.13 1xcdA1 ARG 177 HG2 0.11 -0.17 -0.20 -0.04 1.67 1.37 1xcdA1 ARG 177 HG3 0.07 0.12 -0.15 -0.04 1.67 1.67 1xcdA1 ARG 177 HD2 -0.01 0.02 -0.04 -0.04 3.22 3.15 1xcdA1 ARG 177 HD3 0.08 -0.01 -0.05 -0.04 3.22 3.20 1xcdA1 ILE 178 H -0.00 0.73 0.19 -0.55 8.25 8.62 1xcdA1 ILE 178 HA 0.05 0.04 0.59 -0.75 4.18 4.11 1xcdA1 ILE 178 HB 0.01 0.02 0.12 -0.04 1.89 2.01 1xcdA1 ILE 178 HG12 0.05 0.04 -0.16 -0.04 1.49 1.37 1xcdA1 ILE 178 HG13 -0.07 -0.08 -0.45 -0.04 1.21 0.56 1xcdA1 ILE 178 HG23 0.06 0.01 -0.17 -0.04 0.93 0.79 1xcdA1 ILE 178 HD13 0.07 0.01 -0.11 -0.04 0.88 0.80 1xcdA1 ALA 179 H 0.07 0.08 -0.00 -0.55 8.40 8.00 1xcdA1 ALA 179 HA 0.05 0.34 0.78 -0.75 4.34 4.75 1xcdA1 ALA 179 HB3 0.08 -0.02 -0.06 -0.04 1.41 1.37 1xcdA1 ASP 180 H 0.04 0.43 0.06 -0.55 8.40 8.39 1xcdA1 ASP 180 HA 0.02 0.57 0.54 -0.75 4.63 5.01 1xcdA1 ASP 180 HB2 0.01 -0.13 0.12 -0.04 2.71 2.67 1xcdA1 ASP 180 HB3 0.00 0.04 0.27 -0.04 2.70 2.97 1xcdA1 THR 181 H 0.02 0.03 -0.18 -0.55 8.28 7.60 1xcdA1 THR 181 HA 0.00 0.43 0.95 -0.75 4.39 5.01 1xcdA1 THR 181 HB 0.02 0.08 0.14 -0.04 4.32 4.52 1xcdA1 THR 181 HG23 0.01 -0.08 -0.25 -0.04 1.22 0.87 1xcdA1 ASN 182 H 0.02 0.57 0.12 -0.55 8.53 8.69 1xcdA1 ASN 182 HA 0.02 0.23 0.92 -0.75 4.76 5.18 1xcdA1 ASN 182 HB2 0.02 0.33 -0.04 -0.04 2.88 3.14 1xcdA1 ASN 182 HB3 0.02 -0.16 0.17 -0.04 2.79 2.77 1xcdA1 ASN 182 HD21 0.01 -0.05 -0.01 -0.04 7.03 6.93 1xcdA1 ASN 182 HD22 0.01 0.28 0.03 -0.04 7.74 8.02 1xcdA1 ILE 183 H 0.03 0.06 -0.19 -0.55 8.25 7.60 1xcdA1 ILE 183 HA 0.03 -0.22 0.45 -0.75 4.18 3.68 1xcdA1 ILE 183 HB 0.03 0.03 0.02 -0.04 1.89 1.94 1xcdA1 ILE 183 HG12 0.03 -0.01 -0.10 -0.04 1.49 1.36 1xcdA1 ILE 183 HG13 0.03 -0.09 -0.26 -0.04 1.21 0.85 1xcdA1 ILE 183 HG23 0.05 0.01 -0.26 -0.04 0.93 0.68 1xcdA1 ILE 183 HD13 0.03 0.06 -0.10 -0.04 0.88 0.83 1xcdA1 THR 184 H 0.02 -0.04 0.25 -0.55 8.28 7.96 1xcdA1 THR 184 HA 0.02 0.30 0.48 -0.75 4.39 4.43 1xcdA1 THR 184 HB 0.01 -0.04 0.17 -0.04 4.32 4.42 1xcdA1 THR 184 HG23 0.01 0.13 -0.04 -0.04 1.22 1.28 1xcdA1 THR 185 H 0.02 0.09 0.16 -0.55 8.28 8.00 1xcdA1 THR 185 HA 0.01 0.16 0.86 -0.75 4.39 4.67 1xcdA1 THR 185 HB 0.01 0.04 0.09 -0.04 4.32 4.42 1xcdA1 THR 185 HG23 0.01 -0.02 -0.15 -0.04 1.22 1.03 1xcdA1 ILE 186 H 0.01 0.10 0.16 -0.55 8.25 7.96 1xcdA1 ILE 186 HA 0.01 0.11 0.41 -0.75 4.18 3.96 1xcdA1 ILE 186 HB -0.00 -0.12 0.10 -0.04 1.89 1.83 1xcdA1 ILE 186 HG12 -0.01 0.07 -0.02 -0.04 1.49 1.49 1xcdA1 ILE 186 HG13 -0.00 -0.08 0.10 -0.04 1.21 1.18 1xcdA1 ILE 186 HG23 -0.01 0.09 -0.14 -0.04 0.93 0.83 1xcdA1 ILE 186 HD13 -0.02 -0.00 -0.03 -0.04 0.88 0.79 1xcdA1 PRO 187 HA 0.06 0.00 0.43 -0.51 4.44 4.42 1xcdA1 PRO 187 HB2 0.15 0.03 -0.05 -0.04 2.28 2.37 1xcdA1 PRO 187 HB3 0.19 0.04 0.04 -0.04 2.02 2.26 1xcdA1 PRO 187 HG2 0.12 0.02 0.01 -0.04 2.03 2.14 1xcdA1 PRO 187 HG3 0.11 0.02 0.06 -0.04 2.03 2.18 1xcdA1 PRO 187 HD2 0.01 0.10 0.13 -0.04 3.68 3.89 1xcdA1 PRO 187 HD3 0.03 0.11 0.21 -0.04 3.65 3.96 1xcdA1 GLN 188 H 0.04 0.09 0.19 -0.55 8.47 8.24 1xcdA1 GLN 188 HA 0.02 0.18 0.68 -0.75 4.36 4.49 1xcdA1 GLN 188 HB2 0.02 -0.05 0.13 -0.04 2.15 2.21 1xcdA1 GLN 188 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 1xcdA1 GLN 188 HG2 0.02 0.05 0.01 -0.04 2.40 2.44 1xcdA1 GLN 188 HG3 0.01 -0.01 0.02 -0.04 2.39 2.37 1xcdA1 GLN 188 HE21 0.01 -0.05 -0.30 -0.04 6.97 6.59 1xcdA1 GLN 188 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1xcdA1 GLY 189 H 0.02 0.22 0.16 -0.55 8.43 8.28 1xcdA1 GLY 189 HA2 0.02 0.14 0.33 -0.51 4.01 3.99 1xcdA1 GLY 189 HA3 0.03 -0.10 0.44 -0.51 4.01 3.87 1xcdA1 LEU 190 H 0.03 0.19 -0.05 -0.55 8.37 7.99 1xcdA1 LEU 190 HA 0.10 0.05 0.48 -0.75 4.35 4.22 1xcdA1 LEU 190 HB2 -0.00 0.06 -0.01 -0.04 1.64 1.65 1xcdA1 LEU 190 HB3 -0.02 0.09 -0.12 -0.04 1.64 1.54 1xcdA1 LEU 190 HG 0.05 0.03 -0.29 -0.04 1.64 1.39 1xcdA1 LEU 190 HD13 -0.04 0.00 -0.09 -0.04 0.93 0.77 1xcdA1 LEU 190 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.70 1xcdA1 PRO 191 HA 0.01 0.12 0.41 -0.51 4.44 4.47 1xcdA1 PRO 191 HB2 -0.01 -0.01 -0.01 -0.04 2.28 2.21 1xcdA1 PRO 191 HB3 0.02 0.17 0.01 -0.04 2.02 2.17 1xcdA1 PRO 191 HG2 -0.04 -0.03 -0.00 -0.04 2.03 1.91 1xcdA1 PRO 191 HG3 -0.01 0.13 -0.01 -0.04 2.03 2.10 1xcdA1 PRO 191 HD2 0.04 -0.01 0.07 -0.04 3.68 3.74 1xcdA1 PRO 191 HD3 0.10 0.05 -0.29 -0.04 3.65 3.47 1xcdA1 PRO 192 HA -0.01 0.07 0.40 -0.51 4.44 4.38 1xcdA1 PRO 192 HB2 -0.01 -0.01 0.13 -0.04 2.28 2.35 1xcdA1 PRO 192 HB3 -0.00 0.09 0.15 -0.04 2.02 2.22 1xcdA1 PRO 192 HG2 -0.00 0.05 0.03 -0.04 2.03 2.07 1xcdA1 PRO 192 HG3 -0.00 -0.01 0.08 -0.04 2.03 2.06 1xcdA1 PRO 192 HD2 0.00 0.09 0.19 -0.04 3.68 3.93 1xcdA1 PRO 192 HD3 0.00 0.15 0.17 -0.04 3.65 3.93 1xcdA1 SER 193 H -0.01 0.06 -0.50 -0.55 8.46 7.46 1xcdA1 SER 193 HA -0.02 0.04 0.45 -0.75 4.49 4.21 1xcdA1 SER 193 HB2 -0.01 -0.01 -0.08 -0.04 3.95 3.81 1xcdA1 SER 193 HB3 -0.01 -0.00 -0.03 -0.04 3.93 3.85 1xcdA1 LEU 194 H -0.03 0.24 -0.39 -0.55 8.37 7.64 1xcdA1 LEU 194 HA -0.04 0.07 0.29 -0.75 4.35 3.91 1xcdA1 LEU 194 HB2 -0.05 0.10 -0.05 -0.04 1.64 1.59 1xcdA1 LEU 194 HB3 -0.08 -0.12 -0.29 -0.04 1.64 1.11 1xcdA1 LEU 194 HG -0.07 0.07 -0.12 -0.04 1.64 1.49 1xcdA1 LEU 194 HD13 -0.12 -0.04 -0.16 -0.04 0.93 0.57 1xcdA1 LEU 194 HD23 -0.10 0.03 -0.41 -0.04 0.89 0.37 1xcdA1 THR 195 H -0.03 0.55 0.43 -0.55 8.28 8.68 1xcdA1 THR 195 HA -0.04 0.33 0.82 -0.75 4.39 4.75 1xcdA1 THR 195 HB -0.01 -0.11 0.19 -0.04 4.32 4.35 1xcdA1 THR 195 HG23 -0.02 0.08 0.02 -0.04 1.22 1.25 1xcdA1 GLU 196 H -0.08 0.46 0.37 -0.55 8.60 8.81 1xcdA1 GLU 196 HA -0.22 0.22 1.09 -0.75 4.29 4.63 1xcdA1 GLU 196 HB2 -0.11 -0.04 0.22 -0.04 2.09 2.12 1xcdA1 GLU 196 HB3 -0.24 -0.06 0.03 -0.04 1.99 1.68 1xcdA1 GLU 196 HG2 -0.01 0.09 -0.10 -0.04 2.34 2.27 1xcdA1 GLU 196 HG3 0.05 0.03 -0.20 -0.04 2.34 2.19 1xcdA1 LEU 197 H -0.41 0.59 0.25 -0.55 8.37 8.26 1xcdA1 LEU 197 HA -0.31 0.21 0.99 -0.75 4.35 4.48 1xcdA1 LEU 197 HB2 -0.17 0.07 -0.08 -0.04 1.64 1.41 1xcdA1 LEU 197 HB3 -0.20 -0.01 0.20 -0.04 1.64 1.60 1xcdA1 LEU 197 HG -0.14 -0.07 -0.23 -0.04 1.64 1.15 1xcdA1 LEU 197 HD13 -0.16 0.02 -0.06 -0.04 0.93 0.69 1xcdA1 LEU 197 HD23 -0.08 0.00 -0.09 -0.04 0.89 0.68 1xcdA1 HIS 198 H -0.27 0.70 0.33 -0.55 8.41 8.63 1xcdA1 HIS 198 HA -0.12 0.08 1.13 -0.75 4.63 4.96 1xcdA1 HIS 198 HB2 -0.24 0.02 0.24 -0.04 3.26 3.24 1xcdA1 HIS 198 HB3 -0.09 -0.06 0.05 -0.04 3.20 3.06 1xcdA1 HIS 198 HD2 -1.07 0.06 -0.13 -0.04 6.97 5.78 1xcdA1 HIS 198 HE1 -0.14 0.01 -0.09 -0.04 7.75 7.49 1xcdA1 LEU 199 H 0.00 0.75 0.26 -0.55 8.37 8.84 1xcdA1 LEU 199 HA 0.02 0.38 0.89 -0.75 4.35 4.88 1xcdA1 LEU 199 HB2 -0.01 0.08 0.10 -0.04 1.64 1.78 1xcdA1 LEU 199 HB3 0.01 -0.07 0.20 -0.04 1.64 1.74 1xcdA1 LEU 199 HG -0.01 -0.07 -0.04 -0.04 1.64 1.48 1xcdA1 LEU 199 HD13 -0.04 0.06 -0.14 -0.04 0.93 0.78 1xcdA1 LEU 199 HD23 -0.06 -0.01 -0.20 -0.04 0.89 0.58 1xcdA1 ASP 200 H 0.08 -0.02 -0.10 -0.55 8.40 7.81 1xcdA1 ASP 200 HA 0.10 0.30 0.41 -0.75 4.63 4.69 1xcdA1 ASP 200 HB2 0.17 0.09 -0.05 -0.04 2.71 2.88 1xcdA1 ASP 200 HB3 0.14 -0.14 0.00 -0.04 2.70 2.66 1xcdA1 GLY 201 H 0.18 0.65 0.25 -0.55 8.43 8.97 1xcdA1 GLY 201 HA2 0.14 0.38 0.56 -0.51 4.01 4.58 1xcdA1 GLY 201 HA3 0.05 -0.12 0.49 -0.51 4.01 3.92 1xcdA1 ASN 202 H 0.07 0.11 -0.13 -0.55 8.53 8.04 1xcdA1 ASN 202 HA 0.04 0.25 0.88 -0.75 4.76 5.17 1xcdA1 ASN 202 HB2 0.03 -0.02 0.05 -0.04 2.88 2.91 1xcdA1 ASN 202 HB3 0.03 -0.01 0.08 -0.04 2.79 2.86 1xcdA1 ASN 202 HD21 0.03 0.54 0.07 -0.04 7.03 7.64 1xcdA1 ASN 202 HD22 0.03 0.17 -0.00 -0.04 7.74 7.90 1xcdA1 LYS 203 H 0.03 0.46 0.07 -0.55 8.42 8.42 1xcdA1 LYS 203 HA 0.03 0.19 0.82 -0.75 4.32 4.60 1xcdA1 LYS 203 HB2 0.02 0.09 -0.05 -0.04 1.87 1.89 1xcdA1 LYS 203 HB3 0.02 -0.07 0.15 -0.04 1.79 1.85 1xcdA1 LYS 203 HG2 0.03 0.05 -0.07 -0.04 1.46 1.43 1xcdA1 LYS 203 HG3 0.03 0.05 -0.41 -0.04 1.46 1.09 1xcdA1 LYS 203 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 1xcdA1 LYS 203 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.59 1xcdA1 LYS 203 HE2 0.02 -0.00 -0.05 -0.04 2.99 2.92 1xcdA1 LYS 203 HE3 0.02 0.10 -0.07 -0.04 2.99 2.99 1xcdA1 ILE 204 H 0.02 0.08 -0.06 -0.55 8.25 7.74 1xcdA1 ILE 204 HA 0.01 0.24 0.50 -0.75 4.18 4.17 1xcdA1 ILE 204 HB 0.01 -0.00 0.01 -0.04 1.89 1.86 1xcdA1 ILE 204 HG12 0.01 -0.12 -0.57 -0.04 1.49 0.77 1xcdA1 ILE 204 HG13 0.02 -0.02 -0.15 -0.04 1.21 1.03 1xcdA1 ILE 204 HG23 0.00 -0.02 -0.13 -0.04 0.93 0.74 1xcdA1 ILE 204 HD13 0.01 0.03 -0.15 -0.04 0.88 0.73 1xcdA1 THR 205 H 0.00 0.32 0.35 -0.55 8.28 8.41 1xcdA1 THR 205 HA -0.00 0.30 0.58 -0.75 4.39 4.51 1xcdA1 THR 205 HB -0.00 -0.03 0.10 -0.04 4.32 4.34 1xcdA1 THR 205 HG23 0.00 0.07 -0.02 -0.04 1.22 1.23 1xcdA1 LYS 206 H -0.00 0.21 0.26 -0.55 8.42 8.34 1xcdA1 LYS 206 HA -0.01 0.15 0.79 -0.75 4.32 4.50 1xcdA1 LYS 206 HB2 -0.01 0.00 0.06 -0.04 1.87 1.88 1xcdA1 LYS 206 HB3 -0.01 0.09 -0.09 -0.04 1.79 1.73 1xcdA1 LYS 206 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.43 1xcdA1 LYS 206 HG3 -0.00 -0.07 -0.17 -0.04 1.46 1.18 1xcdA1 LYS 206 HD2 -0.00 0.05 -0.05 -0.04 1.69 1.65 1xcdA1 LYS 206 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 1xcdA1 LYS 206 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.92 1xcdA1 LYS 206 HE3 -0.00 -0.09 -0.14 -0.04 2.99 2.72 1xcdA1 VAL 207 H -0.01 0.50 0.30 -0.55 8.24 8.48 1xcdA1 VAL 207 HA -0.01 0.15 0.98 -0.75 4.13 4.49 1xcdA1 VAL 207 HB -0.02 -0.07 0.26 -0.04 2.12 2.25 1xcdA1 VAL 207 HG13 -0.02 0.01 -0.17 -0.04 0.97 0.75 1xcdA1 VAL 207 HG23 -0.02 0.02 -0.13 -0.04 0.95 0.78 1xcdA1 ASP 208 H -0.01 0.20 0.14 -0.55 8.40 8.18 1xcdA1 ASP 208 HA -0.01 0.11 0.80 -0.75 4.63 4.78 1xcdA1 ASP 208 HB2 -0.00 -0.06 0.07 -0.04 2.71 2.68 1xcdA1 ASP 208 HB3 -0.00 0.08 0.05 -0.04 2.70 2.78 1xcdA1 ALA 209 H -0.01 0.18 0.11 -0.55 8.40 8.13 1xcdA1 ALA 209 HA -0.01 0.12 0.27 -0.75 4.34 3.97 1xcdA1 ALA 209 HB3 -0.00 0.05 -0.14 -0.04 1.41 1.27 1xcdA1 ALA 210 H -0.00 -0.01 -0.29 -0.55 8.40 7.55 1xcdA1 ALA 210 HA -0.00 0.14 0.40 -0.75 4.34 4.12 1xcdA1 ALA 210 HB3 0.00 0.00 0.04 -0.04 1.41 1.41 1xcdA1 SER 211 H -0.00 0.09 -0.17 -0.55 8.46 7.83 1xcdA1 SER 211 HA 0.01 0.00 0.39 -0.75 4.49 4.13 1xcdA1 SER 211 HB2 0.00 0.18 -0.14 -0.04 3.95 3.96 1xcdA1 SER 211 HB3 0.00 -0.07 0.03 -0.04 3.93 3.86 1xcdA1 LEU 212 H -0.01 0.14 -0.41 -0.55 8.37 7.55 1xcdA1 LEU 212 HA -0.01 0.15 0.56 -0.75 4.35 4.29 1xcdA1 LEU 212 HB2 -0.01 0.05 -0.02 -0.04 1.64 1.62 1xcdA1 LEU 212 HB3 -0.01 0.04 0.01 -0.04 1.64 1.64 1xcdA1 LEU 212 HG -0.02 -0.08 -0.12 -0.04 1.64 1.37 1xcdA1 LEU 212 HD13 -0.02 -0.02 -0.19 -0.04 0.93 0.66 1xcdA1 LEU 212 HD23 -0.03 0.02 -0.13 -0.04 0.89 0.70 1xcdA1 LYS 213 H -0.00 0.33 -0.51 -0.55 8.42 7.69 1xcdA1 LYS 213 HA -0.00 0.01 0.50 -0.75 4.32 4.07 1xcdA1 LYS 213 HB2 -0.00 -0.02 0.18 -0.04 1.87 1.99 1xcdA1 LYS 213 HB3 0.00 0.03 0.19 -0.04 1.79 1.98 1xcdA1 LYS 213 HG2 -0.00 0.03 -0.16 -0.04 1.46 1.29 1xcdA1 LYS 213 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.43 1xcdA1 LYS 213 HD2 -0.00 -0.07 0.00 -0.04 1.69 1.59 1xcdA1 LYS 213 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1xcdA1 LYS 213 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 1xcdA1 LYS 213 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1xcdA1 GLY 214 H -0.00 0.18 0.24 -0.55 8.43 8.30 1xcdA1 GLY 214 HA2 -0.00 -0.03 0.40 -0.51 4.01 3.87 1xcdA1 GLY 214 HA3 -0.00 0.14 0.70 -0.51 4.01 4.34 1xcdA1 LEU 215 H -0.01 0.40 -0.29 -0.55 8.37 7.92 1xcdA1 LEU 215 HA -0.01 0.12 0.54 -0.75 4.35 4.25 1xcdA1 LEU 215 HB2 -0.01 0.07 0.17 -0.04 1.64 1.82 1xcdA1 LEU 215 HB3 -0.03 -0.05 0.08 -0.04 1.64 1.60 1xcdA1 LEU 215 HG -0.01 0.06 -0.32 -0.04 1.64 1.33 1xcdA1 LEU 215 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.78 1xcdA1 LEU 215 HD23 -0.02 -0.01 -0.28 -0.04 0.89 0.53 1xcdA1 ASN 216 H 0.00 0.56 0.04 -0.55 8.53 8.59 1xcdA1 ASN 216 HA 0.06 0.06 0.42 -0.75 4.76 4.54 1xcdA1 ASN 216 HB2 0.03 -0.05 0.07 -0.04 2.88 2.89 1xcdA1 ASN 216 HB3 0.01 0.06 0.11 -0.04 2.79 2.93 1xcdA1 ASN 216 HD21 -0.06 -0.04 -0.03 -0.04 7.03 6.85 1xcdA1 ASN 216 HD22 -0.05 0.07 -0.28 -0.04 7.74 7.45 1xcdA1 ASN 217 H -0.01 0.16 -0.28 -0.55 8.53 7.85 1xcdA1 ASN 217 HA -0.08 0.15 0.87 -0.75 4.76 4.94 1xcdA1 ASN 217 HB2 -0.04 0.25 -0.07 -0.04 2.88 2.99 1xcdA1 ASN 217 HB3 -0.05 -0.05 0.01 -0.04 2.79 2.66 1xcdA1 ASN 217 HD21 -0.04 -0.12 -0.05 -0.04 7.03 6.78 1xcdA1 ASN 217 HD22 -0.03 0.35 0.05 -0.04 7.74 8.07 1xcdA1 LEU 218 H -0.01 0.14 -0.24 -0.55 8.37 7.70 1xcdA1 LEU 218 HA -0.05 -0.00 0.32 -0.75 4.35 3.86 1xcdA1 LEU 218 HB2 -0.04 0.03 0.03 -0.04 1.64 1.62 1xcdA1 LEU 218 HB3 -0.02 -0.04 0.01 -0.04 1.64 1.55 1xcdA1 LEU 218 HG -0.08 -0.01 -0.30 -0.04 1.64 1.20 1xcdA1 LEU 218 HD13 -0.11 -0.04 -0.42 -0.04 0.93 0.32 1xcdA1 LEU 218 HD23 -0.07 -0.03 -0.12 -0.04 0.89 0.63 1xcdA1 ALA 219 H -0.04 0.60 0.48 -0.55 8.40 8.89 1xcdA1 ALA 219 HA 0.01 0.21 0.93 -0.75 4.34 4.74 1xcdA1 ALA 219 HB3 -0.00 0.01 0.17 -0.04 1.41 1.55 1xcdA1 LYS 220 H -0.09 0.56 0.43 -0.55 8.42 8.76 1xcdA1 LYS 220 HA -0.08 0.19 1.16 -0.75 4.32 4.84 1xcdA1 LYS 220 HB2 -0.14 -0.04 0.20 -0.04 1.87 1.85 1xcdA1 LYS 220 HB3 -0.13 -0.05 0.03 -0.04 1.79 1.60 1xcdA1 LYS 220 HG2 -0.02 0.01 -0.03 -0.04 1.46 1.39 1xcdA1 LYS 220 HG3 -0.01 0.01 -0.22 -0.04 1.46 1.19 1xcdA1 LYS 220 HD2 0.07 -0.01 -0.01 -0.04 1.69 1.69 1xcdA1 LYS 220 HD3 0.06 -0.05 -0.03 -0.04 1.68 1.62 1xcdA1 LYS 220 HE2 0.03 0.05 -0.04 -0.04 2.99 3.00 1xcdA1 LYS 220 HE3 0.07 -0.01 -0.03 -0.04 2.99 2.97 1xcdA1 LEU 221 H -0.13 0.69 0.29 -0.55 8.37 8.68 1xcdA1 LEU 221 HA -0.23 0.23 0.97 -0.75 4.35 4.57 1xcdA1 LEU 221 HB2 -0.10 0.07 -0.13 -0.04 1.64 1.44 1xcdA1 LEU 221 HB3 -0.07 0.02 0.17 -0.04 1.64 1.72 1xcdA1 LEU 221 HG -0.06 -0.09 -0.22 -0.04 1.64 1.24 1xcdA1 LEU 221 HD13 -0.09 0.03 -0.05 -0.04 0.93 0.77 1xcdA1 LEU 221 HD23 -0.05 -0.00 -0.11 -0.04 0.89 0.69 1xcdA1 GLY 222 H -0.28 0.68 0.33 -0.55 8.43 8.61 1xcdA1 GLY 222 HA2 -0.03 0.09 1.03 -0.51 4.01 4.59 1xcdA1 GLY 222 HA3 0.02 -0.04 0.44 -0.51 4.01 3.91 1xcdA1 LEU 223 H 0.05 0.73 0.30 -0.55 8.37 8.90 1xcdA1 LEU 223 HA 0.02 0.17 0.69 -0.75 4.35 4.48 1xcdA1 LEU 223 HB2 -0.00 0.10 0.03 -0.04 1.64 1.72 1xcdA1 LEU 223 HB3 -0.00 -0.06 0.10 -0.04 1.64 1.64 1xcdA1 LEU 223 HG -0.03 -0.03 -0.49 -0.04 1.64 1.05 1xcdA1 LEU 223 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.72 1xcdA1 LEU 223 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.76 1xcdA1 SER 224 H 0.11 -0.07 -0.05 -0.55 8.46 7.90 1xcdA1 SER 224 HA -0.04 0.29 0.28 -0.75 4.49 4.27 1xcdA1 SER 224 HB2 -0.02 0.10 0.00 -0.04 3.95 3.99 1xcdA1 SER 224 HB3 0.17 -0.12 0.02 -0.04 3.93 3.95 1xcdA1 PHE 225 H -0.32 0.54 0.23 -0.55 8.34 8.24 1xcdA1 PHE 225 HA -0.00 0.37 0.56 -0.75 4.62 4.80 1xcdA1 PHE 225 HB2 0.03 -0.11 -0.14 -0.04 3.15 2.89 1xcdA1 PHE 225 HB3 0.02 0.03 0.33 -0.04 3.06 3.40 1xcdA1 PHE 225 HD2 0.03 -0.01 -0.04 -0.04 7.28 7.21 1xcdA1 PHE 225 HE2 0.04 -0.02 -0.02 -0.04 7.38 7.34 1xcdA1 PHE 225 HZ 0.05 -0.02 -0.02 -0.04 7.32 7.28 1xcdA1 ASN 226 H 0.00 0.16 -0.02 -0.55 8.53 8.13 1xcdA1 ASN 226 HA 0.06 0.32 0.71 -0.75 4.76 5.10 1xcdA1 ASN 226 HB2 0.01 0.09 0.01 -0.04 2.88 2.95 1xcdA1 ASN 226 HB3 0.02 -0.05 0.18 -0.04 2.79 2.90 1xcdA1 ASN 226 HD21 0.05 0.38 -0.06 -0.04 7.03 7.36 1xcdA1 ASN 226 HD22 0.03 0.43 -0.28 -0.04 7.74 7.89 1xcdA1 SER 227 H 0.01 0.56 0.10 -0.55 8.46 8.58 1xcdA1 SER 227 HA -0.00 0.21 0.90 -0.75 4.49 4.85 1xcdA1 SER 227 HB2 0.01 0.04 -0.07 -0.04 3.95 3.88 1xcdA1 SER 227 HB3 0.00 -0.05 0.15 -0.04 3.93 3.99 1xcdA1 ILE 228 H -0.01 0.05 -0.14 -0.55 8.25 7.60 1xcdA1 ILE 228 HA -0.01 0.18 0.20 -0.75 4.18 3.79 1xcdA1 ILE 228 HB -0.03 -0.01 -0.03 -0.04 1.89 1.78 1xcdA1 ILE 228 HG12 -0.01 -0.10 -0.43 -0.04 1.49 0.91 1xcdA1 ILE 228 HG13 -0.01 0.01 -0.07 -0.04 1.21 1.10 1xcdA1 ILE 228 HG23 -0.02 -0.05 -0.25 -0.04 0.93 0.58 1xcdA1 ILE 228 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.73 1xcdA1 SER 229 H -0.01 0.55 0.46 -0.55 8.46 8.92 1xcdA1 SER 229 HA -0.02 0.52 0.80 -0.75 4.49 5.03 1xcdA1 SER 229 HB2 -0.02 -0.07 0.19 -0.04 3.95 4.01 1xcdA1 SER 229 HB3 -0.01 0.08 0.11 -0.04 3.93 4.06 1xcdA1 ALA 230 H -0.02 0.17 0.26 -0.55 8.40 8.26 1xcdA1 ALA 230 HA -0.03 0.11 0.59 -0.75 4.34 4.26 1xcdA1 ALA 230 HB3 -0.02 0.03 -0.05 -0.04 1.41 1.34 1xcdA1 VAL 231 H -0.03 0.26 0.10 -0.55 8.24 8.03 1xcdA1 VAL 231 HA -0.02 0.12 1.02 -0.75 4.13 4.50 1xcdA1 VAL 231 HB -0.04 -0.07 0.20 -0.04 2.12 2.17 1xcdA1 VAL 231 HG13 -0.03 0.05 -0.06 -0.04 0.97 0.89 1xcdA1 VAL 231 HG23 -0.03 0.01 -0.15 -0.04 0.95 0.73 1xcdA1 ASP 232 H -0.02 0.42 0.20 -0.55 8.40 8.46 1xcdA1 ASP 232 HA -0.02 0.02 0.41 -0.75 4.63 4.29 1xcdA1 ASP 232 HB2 -0.01 -0.10 0.15 -0.04 2.71 2.71 1xcdA1 ASP 232 HB3 -0.01 0.10 0.12 -0.04 2.70 2.87 1xcdA1 ASN 233 H -0.01 0.11 0.22 -0.55 8.53 8.30 1xcdA1 ASN 233 HA -0.02 0.06 0.52 -0.75 4.76 4.58 1xcdA1 ASN 233 HB2 -0.01 0.02 0.11 -0.04 2.88 2.96 1xcdA1 ASN 233 HB3 -0.01 0.02 0.06 -0.04 2.79 2.82 1xcdA1 ASN 233 HD21 -0.02 0.03 0.05 -0.04 7.03 7.05 1xcdA1 ASN 233 HD22 -0.01 0.02 0.05 -0.04 7.74 7.76 1xcdA1 GLY 234 H -0.00 0.15 0.09 -0.55 8.43 8.12 1xcdA1 GLY 234 HA2 0.00 0.05 0.28 -0.51 4.01 3.84 1xcdA1 GLY 234 HA3 -0.00 0.21 0.63 -0.51 4.01 4.33 1xcdA1 SER 235 H -0.01 0.37 -0.40 -0.55 8.46 7.88 1xcdA1 SER 235 HA -0.00 0.05 0.31 -0.75 4.49 4.09 1xcdA1 SER 235 HB2 -0.02 0.13 0.06 -0.04 3.95 4.08 1xcdA1 SER 235 HB3 -0.02 0.04 -0.17 -0.04 3.93 3.73 1xcdA1 LEU 236 H -0.00 0.16 -0.04 -0.55 8.37 7.94 1xcdA1 LEU 236 HA 0.01 0.13 0.33 -0.75 4.35 4.06 1xcdA1 LEU 236 HB2 0.01 -0.01 0.00 -0.04 1.64 1.60 1xcdA1 LEU 236 HB3 -0.00 0.11 -0.11 -0.04 1.64 1.60 1xcdA1 LEU 236 HG -0.10 0.06 -0.07 -0.04 1.64 1.48 1xcdA1 LEU 236 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.73 1xcdA1 LEU 236 HD23 -0.08 0.05 -0.18 -0.04 0.89 0.64 1xcdA1 ALA 237 H 0.04 -0.08 -0.71 -0.55 8.40 7.10 1xcdA1 ALA 237 HA 0.06 0.14 0.32 -0.75 4.34 4.09 1xcdA1 ALA 237 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 1xcdA1 ASN 238 H 0.02 0.40 -0.50 -0.55 8.53 7.91 1xcdA1 ASN 238 HA -0.01 0.04 0.61 -0.75 4.76 4.65 1xcdA1 ASN 238 HB2 0.00 0.14 -0.01 -0.04 2.88 2.97 1xcdA1 ASN 238 HB3 -0.00 0.07 -0.06 -0.04 2.79 2.76 1xcdA1 ASN 238 HD21 -0.00 -0.08 -0.05 -0.04 7.03 6.85 1xcdA1 ASN 238 HD22 -0.00 0.03 -0.01 -0.04 7.74 7.72 1xcdA1 THR 239 H 0.05 0.27 -0.58 -0.55 8.28 7.47 1xcdA1 THR 239 HA 0.02 0.37 0.75 -0.75 4.39 4.77 1xcdA1 THR 239 HB 0.02 0.02 0.11 -0.04 4.32 4.43 1xcdA1 THR 239 HG23 -0.01 0.00 -0.11 -0.04 1.22 1.06 1xcdA1 PRO 240 HA -0.30 0.00 0.41 -0.51 4.44 4.04 1xcdA1 PRO 240 HB2 -0.53 -0.01 0.02 -0.04 2.28 1.73 1xcdA1 PRO 240 HB3 -0.21 0.04 0.11 -0.04 2.02 1.92 1xcdA1 PRO 240 HG2 -0.23 0.11 0.01 -0.04 2.03 1.88 1xcdA1 PRO 240 HG3 -0.12 -0.02 0.01 -0.04 2.03 1.87 1xcdA1 PRO 240 HD2 -0.01 0.26 -0.22 -0.04 3.68 3.67 1xcdA1 PRO 240 HD3 -0.04 0.17 -0.46 -0.04 3.65 3.27 1xcdA1 HIS 241 H -0.05 0.17 -0.46 -0.55 8.41 7.52 1xcdA1 HIS 241 HA -0.45 0.15 0.94 -0.75 4.63 4.51 1xcdA1 HIS 241 HB2 -0.19 0.16 -0.09 -0.04 3.26 3.10 1xcdA1 HIS 241 HB3 -0.37 -0.05 0.10 -0.04 3.20 2.83 1xcdA1 HIS 241 HD2 -1.57 -0.01 -0.03 -0.04 6.97 5.31 1xcdA1 HIS 241 HE1 -0.12 -0.07 -0.00 -0.04 7.75 7.51 1xcdA1 LEU 242 H 0.17 0.36 -0.21 -0.55 8.37 8.14 1xcdA1 LEU 242 HA 0.04 0.13 0.46 -0.75 4.35 4.23 1xcdA1 LEU 242 HB2 0.03 0.03 0.03 -0.04 1.64 1.69 1xcdA1 LEU 242 HB3 -0.01 -0.01 0.05 -0.04 1.64 1.63 1xcdA1 LEU 242 HG -0.05 -0.08 -0.46 -0.04 1.64 1.01 1xcdA1 LEU 242 HD13 -0.05 0.02 -0.41 -0.04 0.93 0.44 1xcdA1 LEU 242 HD23 -0.09 -0.03 -0.15 -0.04 0.89 0.58 1xcdA1 ARG 243 H 0.03 0.53 0.47 -0.55 8.46 8.94 1xcdA1 ARG 243 HA 0.09 0.28 0.90 -0.75 4.34 4.86 1xcdA1 ARG 243 HB2 0.09 0.13 0.10 -0.04 1.90 2.18 1xcdA1 ARG 243 HB3 0.04 0.00 0.21 -0.04 1.80 2.02 1xcdA1 ARG 243 HG2 0.04 -0.14 -0.05 -0.04 1.67 1.48 1xcdA1 ARG 243 HG3 0.07 0.09 0.16 -0.04 1.67 1.94 1xcdA1 ARG 243 HD2 0.05 -0.05 0.02 -0.04 3.22 3.20 1xcdA1 ARG 243 HD3 0.07 0.07 0.04 -0.04 3.22 3.37 1xcdA1 GLU 244 H -0.01 0.61 0.41 -0.55 8.60 9.06 1xcdA1 GLU 244 HA 0.00 0.24 1.28 -0.75 4.29 5.05 1xcdA1 GLU 244 HB2 -0.04 -0.09 0.22 -0.04 2.09 2.15 1xcdA1 GLU 244 HB3 0.02 -0.05 -0.00 -0.04 1.99 1.92 1xcdA1 GLU 244 HG2 0.01 0.09 -0.14 -0.04 2.34 2.26 1xcdA1 GLU 244 HG3 0.02 0.04 -0.12 -0.04 2.34 2.23 1xcdA1 LEU 245 H 0.01 0.90 0.36 -0.55 8.37 9.09 1xcdA1 LEU 245 HA 0.01 0.25 1.07 -0.75 4.35 4.92 1xcdA1 LEU 245 HB2 -0.03 0.04 -0.12 -0.04 1.64 1.48 1xcdA1 LEU 245 HB3 0.00 0.02 0.21 -0.04 1.64 1.84 1xcdA1 LEU 245 HG 0.01 -0.07 -0.24 -0.04 1.64 1.29 1xcdA1 LEU 245 HD13 -0.03 0.02 -0.06 -0.04 0.93 0.82 1xcdA1 LEU 245 HD23 -0.04 -0.00 -0.10 -0.04 0.89 0.71 1xcdA1 HIS 246 H 0.12 0.61 0.31 -0.55 8.41 8.90 1xcdA1 HIS 246 HA 0.07 0.08 1.06 -0.75 4.63 5.09 1xcdA1 HIS 246 HB2 0.06 -0.10 0.32 -0.04 3.26 3.51 1xcdA1 HIS 246 HB3 0.12 -0.03 0.09 -0.04 3.20 3.34 1xcdA1 HIS 246 HD2 -0.16 -0.05 -0.56 -0.04 6.97 6.16 1xcdA1 HIS 246 HE1 0.25 0.04 -0.05 -0.04 7.75 7.94 1xcdA1 LEU 247 H 0.03 0.68 0.23 -0.55 8.37 8.76 1xcdA1 LEU 247 HA -0.01 0.15 0.61 -0.75 4.35 4.34 1xcdA1 LEU 247 HB2 -0.02 0.12 -0.01 -0.04 1.64 1.69 1xcdA1 LEU 247 HB3 -0.05 -0.03 0.08 -0.04 1.64 1.60 1xcdA1 LEU 247 HG -0.00 -0.02 -0.37 -0.04 1.64 1.20 1xcdA1 LEU 247 HD13 -0.03 -0.00 -0.11 -0.04 0.93 0.75 1xcdA1 LEU 247 HD23 -0.02 0.00 -0.08 -0.04 0.89 0.75 1xcdA1 ASN 248 H -0.12 -0.09 -0.06 -0.55 8.53 7.71 1xcdA1 ASN 248 HA -0.39 0.26 0.23 -0.75 4.76 4.11 1xcdA1 ASN 248 HB2 -1.31 0.12 -0.02 -0.04 2.88 1.63 1xcdA1 ASN 248 HB3 -0.94 -0.20 -0.06 -0.04 2.79 1.55 1xcdA1 ASN 248 HD21 0.12 0.01 -0.03 -0.04 7.03 7.09 1xcdA1 ASN 248 HD22 -0.04 -0.06 0.03 -0.04 7.74 7.62 1xcdA1 ASN 249 H -0.39 0.57 0.29 -0.55 8.53 8.46 1xcdA1 ASN 249 HA -0.29 0.28 0.57 -0.75 4.76 4.57 1xcdA1 ASN 249 HB2 -1.23 -0.09 -0.07 -0.04 2.88 1.44 1xcdA1 ASN 249 HB3 -0.89 0.02 0.32 -0.04 2.79 2.21 1xcdA1 ASN 249 HD21 -0.17 -0.01 -0.08 -0.04 7.03 6.73 1xcdA1 ASN 249 HD22 -0.68 -0.11 -0.26 -0.04 7.74 6.65 1xcdA1 ASN 250 H -0.17 0.22 0.10 -0.55 8.53 8.14 1xcdA1 ASN 250 HA -0.07 0.33 0.75 -0.75 4.76 5.01 1xcdA1 ASN 250 HB2 -0.10 0.15 -0.02 -0.04 2.88 2.87 1xcdA1 ASN 250 HB3 -0.06 -0.08 0.14 -0.04 2.79 2.75 1xcdA1 ASN 250 HD21 -0.05 0.35 -0.09 -0.04 7.03 7.20 1xcdA1 ASN 250 HD22 -0.11 0.41 -0.49 -0.04 7.74 7.52 1xcdA1 LYS 251 H -0.04 0.55 0.02 -0.55 8.42 8.39 1xcdA1 LYS 251 HA -0.04 0.17 0.93 -0.75 4.32 4.62 1xcdA1 LYS 251 HB2 -0.02 0.11 -0.21 -0.04 1.87 1.71 1xcdA1 LYS 251 HB3 -0.02 -0.08 0.16 -0.04 1.79 1.81 1xcdA1 LYS 251 HG2 -0.02 0.01 -0.06 -0.04 1.46 1.35 1xcdA1 LYS 251 HG3 -0.02 0.01 -0.33 -0.04 1.46 1.08 1xcdA1 LYS 251 HD2 -0.01 0.05 -0.02 -0.04 1.69 1.67 1xcdA1 LYS 251 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 1xcdA1 LYS 251 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1xcdA1 LYS 251 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 1xcdA1 LEU 252 H -0.05 0.07 -0.12 -0.55 8.37 7.72 1xcdA1 LEU 252 HA -0.04 0.16 0.51 -0.75 4.35 4.23 1xcdA1 LEU 252 HB2 -0.05 -0.05 0.01 -0.04 1.64 1.51 1xcdA1 LEU 252 HB3 -0.04 0.06 -0.08 -0.04 1.64 1.54 1xcdA1 LEU 252 HG -0.05 0.02 -0.10 -0.04 1.64 1.47 1xcdA1 LEU 252 HD13 -0.05 0.02 -0.07 -0.04 0.93 0.78 1xcdA1 LEU 252 HD23 -0.04 0.00 -0.32 -0.04 0.89 0.50 1xcdA1 VAL 253 H -0.03 0.25 0.24 -0.55 8.24 8.15 1xcdA1 VAL 253 HA -0.03 0.45 0.67 -0.75 4.13 4.47 1xcdA1 VAL 253 HB -0.02 -0.06 0.21 -0.04 2.12 2.20 1xcdA1 VAL 253 HG13 -0.02 0.05 0.07 -0.04 0.97 1.02 1xcdA1 VAL 253 HG23 -0.02 0.02 0.06 -0.04 0.95 0.97 1xcdA1 LYS 254 H -0.04 0.22 -0.00 -0.55 8.42 8.05 1xcdA1 LYS 254 HA -0.03 0.06 0.45 -0.75 4.32 4.05 1xcdA1 LYS 254 HB2 -0.04 -0.00 0.14 -0.04 1.87 1.92 1xcdA1 LYS 254 HB3 -0.03 0.12 0.03 -0.04 1.79 1.86 1xcdA1 LYS 254 HG2 -0.03 -0.11 -0.12 -0.04 1.46 1.16 1xcdA1 LYS 254 HG3 -0.05 0.13 -0.22 -0.04 1.46 1.28 1xcdA1 LYS 254 HD2 -0.04 0.00 -0.02 -0.04 1.69 1.59 1xcdA1 LYS 254 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.58 1xcdA1 LYS 254 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1xcdA1 LYS 254 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.90 1xcdA1 VAL 255 H -0.05 0.12 0.12 -0.55 8.24 7.87 1xcdA1 VAL 255 HA -0.07 0.09 0.37 -0.75 4.13 3.76 1xcdA1 VAL 255 HB -0.30 0.10 0.04 -0.04 2.12 1.91 1xcdA1 VAL 255 HG13 0.04 -0.00 0.02 -0.04 0.97 0.99 1xcdA1 VAL 255 HG23 -0.28 0.02 -0.10 -0.04 0.95 0.54 1xcdA1 PRO 256 HA -0.06 -0.00 0.49 -0.51 4.44 4.35 1xcdA1 PRO 256 HB2 -0.06 0.07 -0.00 -0.04 2.28 2.25 1xcdA1 PRO 256 HB3 -0.05 -0.03 0.09 -0.04 2.02 1.99 1xcdA1 PRO 256 HG2 -0.10 0.05 -0.00 -0.04 2.03 1.94 1xcdA1 PRO 256 HG3 -0.06 0.04 -0.01 -0.04 2.03 1.97 1xcdA1 PRO 256 HD2 -0.10 0.07 0.16 -0.04 3.68 3.77 1xcdA1 PRO 256 HD3 -0.06 0.13 0.14 -0.04 3.65 3.82 1xcdA1 GLY 257 H -0.05 0.13 0.18 -0.55 8.43 8.13 1xcdA1 GLY 257 HA2 -0.08 0.14 0.59 -0.51 4.01 4.15 1xcdA1 GLY 257 HA3 -0.05 -0.02 0.36 -0.51 4.01 3.80 1xcdA1 GLY 258 H -0.03 0.16 0.16 -0.55 8.43 8.17 1xcdA1 GLY 258 HA2 0.01 -0.00 0.29 -0.51 4.01 3.80 1xcdA1 GLY 258 HA3 0.01 0.09 0.60 -0.51 4.01 4.20 1xcdA1 LEU 259 H -0.06 0.19 -0.19 -0.55 8.37 7.76 1xcdA1 LEU 259 HA 0.05 0.10 0.38 -0.75 4.35 4.13 1xcdA1 LEU 259 HB2 -0.16 0.27 0.16 -0.04 1.64 1.88 1xcdA1 LEU 259 HB3 0.10 0.07 0.01 -0.04 1.64 1.78 1xcdA1 LEU 259 HG -0.12 0.01 -0.15 -0.04 1.64 1.35 1xcdA1 LEU 259 HD13 -0.32 -0.00 -0.05 -0.04 0.93 0.52 1xcdA1 LEU 259 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.74 1xcdA1 ALA 260 H 0.02 -0.04 -0.27 -0.55 8.40 7.56 1xcdA1 ALA 260 HA 0.13 0.38 0.09 -0.75 4.34 4.19 1xcdA1 ALA 260 HB3 0.04 -0.04 -0.38 -0.04 1.41 0.99 1xcdA1 ASP 261 H 0.05 -0.08 -0.34 -0.55 8.40 7.47 1xcdA1 ASP 261 HA 0.03 0.20 0.67 -0.75 4.63 4.78 1xcdA1 ASP 261 HB2 0.02 -0.07 -0.03 -0.04 2.71 2.59 1xcdA1 ASP 261 HB3 0.01 0.01 0.07 -0.04 2.70 2.75 1xcdA1 HIS 262 H 0.14 0.19 -0.49 -0.55 8.41 7.71 1xcdA1 HIS 262 HA 0.01 -0.02 0.53 -0.75 4.63 4.40 1xcdA1 HIS 262 HB2 0.01 0.18 0.09 -0.04 3.26 3.51 1xcdA1 HIS 262 HB3 0.03 0.13 0.07 -0.04 3.20 3.39 1xcdA1 HIS 262 HD2 -0.01 -0.09 -0.27 -0.04 6.97 6.55 1xcdA1 HIS 262 HE1 0.08 0.21 -0.13 -0.04 7.75 7.87 1xcdA1 LYS 263 H -0.32 0.12 0.21 -0.55 8.42 7.88 1xcdA1 LYS 263 HA -0.07 0.24 0.93 -0.75 4.32 4.68 1xcdA1 LYS 263 HB2 -0.06 -0.02 0.15 -0.04 1.87 1.89 1xcdA1 LYS 263 HB3 -0.30 0.08 0.06 -0.04 1.79 1.59 1xcdA1 LYS 263 HG2 -0.07 -0.06 -0.07 -0.04 1.46 1.21 1xcdA1 LYS 263 HG3 -0.09 -0.02 -0.29 -0.04 1.46 1.02 1xcdA1 LYS 263 HD2 -0.05 0.05 -0.59 -0.04 1.69 1.05 1xcdA1 LYS 263 HD3 -0.06 -0.04 -0.01 -0.04 1.68 1.53 1xcdA1 LYS 263 HE2 -0.03 -0.09 -0.07 -0.04 2.99 2.76 1xcdA1 LYS 263 HE3 -0.02 -0.04 -0.14 -0.04 2.99 2.75 1xcdA1 TYR 264 H 0.21 0.05 0.08 -0.55 8.29 8.08 1xcdA1 TYR 264 HA 0.03 0.22 1.15 -0.75 4.56 5.20 1xcdA1 TYR 264 HB2 0.14 0.07 -0.04 -0.04 3.06 3.19 1xcdA1 TYR 264 HB3 0.10 0.02 -0.09 -0.04 2.98 2.97 1xcdA1 TYR 264 HD2 -0.07 -0.01 0.05 -0.04 7.15 7.08 1xcdA1 TYR 264 HE2 -0.01 -0.06 -0.01 -0.04 6.85 6.74 1xcdA1 ILE 265 H 0.55 -0.09 -0.08 -0.55 8.25 8.07 1xcdA1 ILE 265 HA 0.03 0.13 0.42 -0.75 4.18 4.00 1xcdA1 ILE 265 HB -0.46 -0.02 -0.01 -0.04 1.89 1.36 1xcdA1 ILE 265 HG12 0.03 -0.08 -0.18 -0.04 1.49 1.21 1xcdA1 ILE 265 HG13 0.14 -0.03 -0.41 -0.04 1.21 0.87 1xcdA1 ILE 265 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.82 1xcdA1 ILE 265 HD13 -0.04 0.01 -0.28 -0.04 0.88 0.53 1xcdA1 GLN 266 H 0.04 0.36 0.40 -0.55 8.47 8.73 1xcdA1 GLN 266 HA -0.05 0.24 0.92 -0.75 4.36 4.72 1xcdA1 GLN 266 HB2 0.04 0.01 0.17 -0.04 2.15 2.33 1xcdA1 GLN 266 HB3 0.04 -0.19 0.13 -0.04 2.02 1.96 1xcdA1 GLN 266 HG2 -0.05 0.20 -0.22 -0.04 2.40 2.29 1xcdA1 GLN 266 HG3 0.02 0.35 -0.22 -0.04 2.39 2.49 1xcdA1 GLN 266 HE21 0.01 -0.12 0.02 -0.04 6.97 6.83 1xcdA1 GLN 266 HE22 0.00 0.37 0.06 -0.04 7.69 8.08 1xcdA1 VAL 267 H 0.05 0.50 0.40 -0.55 8.24 8.64 1xcdA1 VAL 267 HA 0.04 0.28 1.11 -0.75 4.13 4.80 1xcdA1 VAL 267 HB -0.05 -0.06 0.32 -0.04 2.12 2.28 1xcdA1 VAL 267 HG13 -0.51 -0.02 -0.14 -0.04 0.97 0.26 1xcdA1 VAL 267 HG23 0.01 0.01 -0.09 -0.04 0.95 0.83 1xcdA1 VAL 268 H 0.06 0.72 0.28 -0.55 8.24 8.74 1xcdA1 VAL 268 HA 0.01 0.29 1.09 -0.75 4.13 4.77 1xcdA1 VAL 268 HB 0.18 -0.01 0.14 -0.04 2.12 2.38 1xcdA1 VAL 268 HG13 0.11 -0.02 -0.18 -0.04 0.97 0.84 1xcdA1 VAL 268 HG23 0.18 0.01 -0.25 -0.04 0.95 0.84 1xcdA1 TYR 269 H -0.01 0.65 0.34 -0.55 8.29 8.72 1xcdA1 TYR 269 HA -0.01 -0.00 0.87 -0.75 4.56 4.66 1xcdA1 TYR 269 HB2 -0.22 -0.08 0.33 -0.04 3.06 3.05 1xcdA1 TYR 269 HB3 -0.11 -0.05 0.09 -0.04 2.98 2.87 1xcdA1 TYR 269 HD2 -0.50 -0.03 -0.14 -0.04 7.15 6.44 1xcdA1 TYR 269 HE2 -0.09 0.03 -0.12 -0.04 6.85 6.64 1xcdA1 LEU 270 H 0.05 0.37 0.29 -0.55 8.37 8.54 1xcdA1 LEU 270 HA -0.10 0.13 0.63 -0.75 4.35 4.26 1xcdA1 LEU 270 HB2 0.04 0.22 0.08 -0.04 1.64 1.94 1xcdA1 LEU 270 HB3 -0.02 -0.06 0.08 -0.04 1.64 1.60 1xcdA1 LEU 270 HG 0.07 -0.06 -0.62 -0.04 1.64 0.99 1xcdA1 LEU 270 HD13 0.14 -0.00 -0.09 -0.04 0.93 0.94 1xcdA1 LEU 270 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.74 1xcdA1 HIS 271 H -0.21 -0.09 -0.04 -0.55 8.41 7.52 1xcdA1 HIS 271 HA -0.46 0.34 0.21 -0.75 4.63 3.98 1xcdA1 HIS 271 HB2 -1.24 0.04 -0.10 -0.04 3.26 1.93 1xcdA1 HIS 271 HB3 -1.75 -0.13 -0.08 -0.04 3.20 1.20 1xcdA1 HIS 271 HD2 -0.13 0.06 -0.15 -0.04 6.97 6.70 1xcdA1 HIS 271 HE1 -0.51 0.01 -0.01 -0.04 7.75 7.19 1xcdA1 ASN 272 H -0.15 0.37 0.14 -0.55 8.53 8.35 1xcdA1 ASN 272 HA -0.06 0.33 0.57 -0.75 4.76 4.84 1xcdA1 ASN 272 HB2 -0.24 -0.08 -0.16 -0.04 2.88 2.36 1xcdA1 ASN 272 HB3 -0.14 0.03 0.34 -0.04 2.79 2.97 1xcdA1 ASN 272 HD21 0.07 -0.04 0.04 -0.04 7.03 7.06 1xcdA1 ASN 272 HD22 0.00 0.08 0.09 -0.04 7.74 7.88 1xcdA1 ASN 273 H -0.09 0.24 0.12 -0.55 8.53 8.26 1xcdA1 ASN 273 HA -0.09 0.35 0.76 -0.75 4.76 5.03 1xcdA1 ASN 273 HB2 -0.09 0.14 -0.04 -0.04 2.88 2.85 1xcdA1 ASN 273 HB3 -0.06 -0.16 0.16 -0.04 2.79 2.69 1xcdA1 ASN 273 HD21 -0.16 0.23 -0.22 -0.04 7.03 6.84 1xcdA1 ASN 273 HD22 -0.15 0.44 -0.40 -0.04 7.74 7.59 1xcdA1 ASN 274 H -0.05 0.40 0.12 -0.55 8.53 8.46 1xcdA1 ASN 274 HA -0.03 0.14 0.86 -0.75 4.76 4.98 1xcdA1 ASN 274 HB2 -0.03 0.01 -0.14 -0.04 2.88 2.68 1xcdA1 ASN 274 HB3 -0.03 0.07 -0.07 -0.04 2.79 2.72 1xcdA1 ASN 274 HD21 -0.01 -0.05 0.04 -0.04 7.03 6.97 1xcdA1 ASN 274 HD22 -0.02 0.02 0.01 -0.04 7.74 7.71 1xcdA1 ILE 275 H -0.04 0.07 -0.14 -0.55 8.25 7.59 1xcdA1 ILE 275 HA -0.03 0.05 0.05 -0.75 4.18 3.50 1xcdA1 ILE 275 HB -0.03 0.01 -0.01 -0.04 1.89 1.82 1xcdA1 ILE 275 HG12 -0.03 -0.10 -0.43 -0.04 1.49 0.89 1xcdA1 ILE 275 HG13 -0.04 -0.03 -0.12 -0.04 1.21 0.98 1xcdA1 ILE 275 HG23 -0.01 -0.05 -0.22 -0.04 0.93 0.61 1xcdA1 ILE 275 HD13 -0.01 0.02 -0.13 -0.04 0.88 0.73 1xcdA1 SER 276 H -0.03 0.49 0.33 -0.55 8.46 8.71 1xcdA1 SER 276 HA -0.04 0.04 0.43 -0.75 4.49 4.16 1xcdA1 SER 276 HB2 -0.03 -0.05 0.26 -0.04 3.95 4.09 1xcdA1 SER 276 HB3 -0.03 -0.05 0.06 -0.04 3.93 3.87 1xcdA1 ALA 277 H -0.04 0.20 0.14 -0.55 8.40 8.15 1xcdA1 ALA 277 HA -0.07 0.18 0.65 -0.75 4.34 4.35 1xcdA1 ALA 277 HB3 -0.05 0.01 -0.04 -0.04 1.41 1.29 1xcdA1 ILE 278 H -0.05 0.28 0.07 -0.55 8.25 8.00 1xcdA1 ILE 278 HA -0.00 0.10 1.01 -0.75 4.18 4.54 1xcdA1 ILE 278 HB -0.04 -0.00 0.07 -0.04 1.89 1.88 1xcdA1 ILE 278 HG12 0.09 0.02 -0.17 -0.04 1.49 1.39 1xcdA1 ILE 278 HG13 -0.00 -0.09 -0.54 -0.04 1.21 0.54 1xcdA1 ILE 278 HG23 0.11 0.05 -0.13 -0.04 0.93 0.92 1xcdA1 ILE 278 HD13 0.07 0.02 -0.18 -0.04 0.88 0.75 1xcdA1 GLY 279 H -0.03 0.12 0.09 -0.55 8.43 8.06 1xcdA1 GLY 279 HA2 -0.04 0.09 0.42 -0.51 4.01 3.97 1xcdA1 GLY 279 HA3 -0.04 0.02 0.30 -0.51 4.01 3.78 1xcdA1 SER 280 H -0.04 0.13 0.16 -0.55 8.46 8.17 1xcdA1 SER 280 HA -0.08 0.11 0.46 -0.75 4.49 4.23 1xcdA1 SER 280 HB2 -0.04 -0.01 0.12 -0.04 3.95 3.98 1xcdA1 SER 280 HB3 -0.03 -0.02 0.08 -0.04 3.93 3.92 1xcdA1 ASN 281 H -0.03 -0.01 -0.22 -0.55 8.53 7.73 1xcdA1 ASN 281 HA 0.01 0.50 0.93 -0.75 4.76 5.43 1xcdA1 ASN 281 HB2 -0.02 -0.11 0.08 -0.04 2.88 2.79 1xcdA1 ASN 281 HB3 -0.00 0.07 0.15 -0.04 2.79 2.96 1xcdA1 ASN 281 HD21 -0.02 0.01 -0.04 -0.04 7.03 6.93 1xcdA1 ASN 281 HD22 -0.02 -0.04 -0.01 -0.04 7.74 7.63 1xcdA1 ASP 282 H 0.01 0.35 -0.40 -0.55 8.40 7.81 1xcdA1 ASP 282 HA -0.13 0.05 0.53 -0.75 4.63 4.33 1xcdA1 ASP 282 HB2 0.05 0.20 0.01 -0.04 2.71 2.92 1xcdA1 ASP 282 HB3 -0.42 0.04 -0.05 -0.04 2.70 2.23 1xcdA1 PHE 283 H 0.19 0.04 -0.11 -0.55 8.34 7.90 1xcdA1 PHE 283 HA 0.09 0.17 0.77 -0.75 4.62 4.89 1xcdA1 PHE 283 HB2 -0.00 0.10 0.00 -0.04 3.15 3.21 1xcdA1 PHE 283 HB3 -0.22 0.05 -0.10 -0.04 3.06 2.75 1xcdA1 PHE 283 HD2 -0.25 0.02 -0.14 -0.04 7.28 6.87 1xcdA1 PHE 283 HE2 -0.04 -0.02 -0.12 -0.04 7.38 7.16 1xcdA1 PHE 283 HZ 0.02 -0.02 -0.13 -0.04 7.32 7.16 1xcdA1 CYS 284 H 0.17 0.02 0.07 -0.55 8.50 8.22 1xcdA1 CYS 284 HA 0.23 0.35 0.91 -0.75 4.58 5.32 1xcdA1 CYS 284 HB2 0.09 0.05 0.07 -0.04 2.97 3.14 1xcdA1 CYS 284 HB3 0.13 0.15 -0.04 -0.04 2.97 3.17 1xcdA1 PRO 285 HA 0.02 0.01 0.47 -0.51 4.44 4.43 1xcdA1 PRO 285 HB2 0.02 -0.05 -0.02 -0.04 2.28 2.19 1xcdA1 PRO 285 HB3 0.03 0.05 -0.06 -0.04 2.02 2.00 1xcdA1 PRO 285 HG2 0.05 0.14 -0.01 -0.04 2.03 2.17 1xcdA1 PRO 285 HG3 0.05 0.07 0.09 -0.04 2.03 2.20 1xcdA1 PRO 285 HD2 0.13 0.02 0.21 -0.04 3.68 4.00 1xcdA1 PRO 285 HD3 0.11 0.40 0.23 -0.04 3.65 4.35 1xcdA1 PRO 286 HA -0.05 0.02 0.33 -0.51 4.44 4.23 1xcdA1 PRO 286 HB2 -0.03 -0.09 0.14 -0.04 2.28 2.26 1xcdA1 PRO 286 HB3 -0.04 -0.00 0.05 -0.04 2.02 1.99 1xcdA1 PRO 286 HG2 -0.02 0.01 0.07 -0.04 2.03 2.05 1xcdA1 PRO 286 HG3 -0.02 0.00 0.07 -0.04 2.03 2.04 1xcdA1 PRO 286 HD2 -0.01 0.11 0.14 -0.04 3.68 3.88 1xcdA1 PRO 286 HD3 -0.00 0.10 0.18 -0.04 3.65 3.88 1xcdA1 GLY 287 H -0.04 0.04 -0.07 -0.55 8.43 7.82 1xcdA1 GLY 287 HA2 -0.19 0.12 0.71 -0.51 4.01 4.15 1xcdA1 GLY 287 HA3 -0.05 -0.02 0.25 -0.51 4.01 3.68 1xcdA1 TYR 288 H -0.19 0.05 0.10 -0.55 8.29 7.71 1xcdA1 TYR 288 HA 0.07 0.12 0.34 -0.75 4.56 4.33 1xcdA1 TYR 288 HB2 0.05 -0.08 0.10 -0.04 3.06 3.08 1xcdA1 TYR 288 HB3 0.07 0.05 -0.05 -0.04 2.98 3.02 1xcdA1 TYR 288 HD2 0.09 -0.01 0.01 -0.04 7.15 7.20 1xcdA1 TYR 288 HE2 0.06 0.16 -0.02 -0.04 6.85 7.01 1xcdA1 ASN 289 H 0.15 0.26 0.15 -0.55 8.53 8.55 1xcdA1 ASN 289 HA 0.06 0.10 0.92 -0.75 4.76 5.09 1xcdA1 ASN 289 HB2 0.04 0.10 0.05 -0.04 2.88 3.03 1xcdA1 ASN 289 HB3 0.04 0.09 0.23 -0.04 2.79 3.12 1xcdA1 ASN 289 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.95 1xcdA1 ASN 289 HD22 0.01 0.05 -0.01 -0.04 7.74 7.76 1xcdA1 THR 290 H 0.04 0.18 0.07 -0.55 8.28 8.02 1xcdA1 THR 290 HA -0.00 0.12 0.34 -0.75 4.39 4.10 1xcdA1 THR 290 HB -0.02 0.03 0.07 -0.04 4.32 4.36 1xcdA1 THR 290 HG23 0.01 0.01 0.02 -0.04 1.22 1.21 1xcdA1 LYS 291 H -0.01 -0.05 -0.39 -0.55 8.42 7.42 1xcdA1 LYS 291 HA -0.06 0.13 0.56 -0.75 4.32 4.20 1xcdA1 LYS 291 HB2 -0.03 -0.01 -0.01 -0.04 1.87 1.78 1xcdA1 LYS 291 HB3 -0.06 0.03 0.05 -0.04 1.79 1.78 1xcdA1 LYS 291 HG2 -0.03 0.03 -0.03 -0.04 1.46 1.40 1xcdA1 LYS 291 HG3 -0.02 -0.12 -0.05 -0.04 1.46 1.24 1xcdA1 LYS 291 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1xcdA1 LYS 291 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.65 1xcdA1 LYS 291 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.90 1xcdA1 LYS 291 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1xcdA1 LYS 292 H -0.03 0.23 -0.22 -0.55 8.42 7.85 1xcdA1 LYS 292 HA -0.12 0.11 0.75 -0.75 4.32 4.30 1xcdA1 LYS 292 HB2 -0.01 -0.14 0.09 -0.04 1.87 1.77 1xcdA1 LYS 292 HB3 0.01 -0.02 0.16 -0.04 1.79 1.90 1xcdA1 LYS 292 HG2 -0.10 0.26 -0.13 -0.04 1.46 1.45 1xcdA1 LYS 292 HG3 -0.03 0.25 0.15 -0.04 1.46 1.79 1xcdA1 LYS 292 HD2 0.06 -0.14 0.11 -0.04 1.69 1.68 1xcdA1 LYS 292 HD3 0.04 -0.12 0.02 -0.04 1.68 1.58 1xcdA1 LYS 292 HE2 0.08 0.14 0.07 -0.04 2.99 3.23 1xcdA1 LYS 292 HE3 0.17 -0.06 0.17 -0.04 2.99 3.23 1xcdA1 ALA 293 H -0.18 0.73 0.31 -0.55 8.40 8.71 1xcdA1 ALA 293 HA -0.11 -0.07 0.42 -0.75 4.34 3.83 1xcdA1 ALA 293 HB3 -0.13 -0.01 0.06 -0.04 1.41 1.29 1xcdA1 SER 294 H -0.05 0.00 0.16 -0.55 8.46 8.03 1xcdA1 SER 294 HA -0.01 0.15 0.56 -0.75 4.49 4.43 1xcdA1 SER 294 HB2 0.02 0.02 0.13 -0.04 3.95 4.09 1xcdA1 SER 294 HB3 0.02 -0.07 0.09 -0.04 3.93 3.93 1xcdA1 TYR 295 H 0.15 0.10 0.16 -0.55 8.29 8.14 1xcdA1 TYR 295 HA 0.06 0.19 0.63 -0.75 4.56 4.69 1xcdA1 TYR 295 HB2 0.06 -0.11 0.07 -0.04 3.06 3.04 1xcdA1 TYR 295 HB3 0.03 -0.10 -0.12 -0.04 2.98 2.75 1xcdA1 TYR 295 HD2 0.12 -0.04 -0.18 -0.04 7.15 7.01 1xcdA1 TYR 295 HE2 0.18 0.00 -0.22 -0.04 6.85 6.77 1xcdA1 SER 296 H 0.14 0.66 0.39 -0.55 8.46 9.10 1xcdA1 SER 296 HA 0.08 0.12 0.91 -0.75 4.49 4.84 1xcdA1 SER 296 HB2 0.05 -0.07 0.11 -0.04 3.95 4.00 1xcdA1 SER 296 HB3 0.06 0.07 0.01 -0.04 3.93 4.02 1xcdA1 GLY 297 H 0.14 0.35 0.20 -0.55 8.43 8.56 1xcdA1 GLY 297 HA2 0.06 0.26 0.61 -0.51 4.01 4.43 1xcdA1 GLY 297 HA3 0.12 -0.03 0.34 -0.51 4.01 3.94 1xcdA1 VAL 298 H -0.01 0.72 0.17 -0.55 8.24 8.56 1xcdA1 VAL 298 HA 0.07 0.33 0.89 -0.75 4.13 4.67 1xcdA1 VAL 298 HB -0.38 -0.07 -0.03 -0.04 2.12 1.60 1xcdA1 VAL 298 HG13 -0.30 0.00 -0.17 -0.04 0.97 0.46 1xcdA1 VAL 298 HG23 -0.28 -0.01 -0.25 -0.04 0.95 0.36 1xcdA1 SER 299 H 0.13 0.41 0.37 -0.55 8.46 8.82 1xcdA1 SER 299 HA 0.02 0.29 1.13 -0.75 4.49 5.18 1xcdA1 SER 299 HB2 -0.28 0.02 0.12 -0.04 3.95 3.76 1xcdA1 SER 299 HB3 -0.06 0.10 0.03 -0.04 3.93 3.96 1xcdA1 LEU 300 H 0.01 0.52 0.36 -0.55 8.37 8.72 1xcdA1 LEU 300 HA -0.08 0.20 0.67 -0.75 4.35 4.39 1xcdA1 LEU 300 HB2 0.01 0.02 -0.10 -0.04 1.64 1.53 1xcdA1 LEU 300 HB3 0.02 -0.00 -0.05 -0.04 1.64 1.56 1xcdA1 LEU 300 HG 0.02 0.02 -0.52 -0.04 1.64 1.12 1xcdA1 LEU 300 HD13 0.07 -0.00 -0.22 -0.04 0.93 0.73 1xcdA1 LEU 300 HD23 0.12 0.01 -0.09 -0.04 0.89 0.89 1xcdA1 PHE 301 H 0.06 0.04 0.15 -0.55 8.34 8.05 1xcdA1 PHE 301 HA -0.00 0.07 0.38 -0.75 4.62 4.31 1xcdA1 PHE 301 HB2 -0.02 -0.04 0.18 -0.04 3.15 3.23 1xcdA1 PHE 301 HB3 -0.03 0.10 0.09 -0.04 3.06 3.18 1xcdA1 PHE 301 HD2 -0.06 0.06 -0.06 -0.04 7.28 7.17 1xcdA1 PHE 301 HE2 -0.24 0.04 -0.01 -0.04 7.38 7.13 1xcdA1 PHE 301 HZ -0.78 0.03 -0.03 -0.04 7.32 6.50 1xcdA1 SER 302 H 0.24 0.13 0.19 -0.55 8.46 8.47 1xcdA1 SER 302 HA 0.10 0.07 0.38 -0.75 4.49 4.29 1xcdA1 SER 302 HB2 0.05 -0.14 -0.06 -0.04 3.95 3.76 1xcdA1 SER 302 HB3 0.06 0.07 0.30 -0.04 3.93 4.32 1xcdA1 ASN 303 H 0.03 0.17 -0.09 -0.55 8.53 8.09 1xcdA1 ASN 303 HA -0.03 0.28 0.76 -0.75 4.76 5.03 1xcdA1 ASN 303 HB2 -0.03 0.21 -0.04 -0.04 2.88 2.99 1xcdA1 ASN 303 HB3 -0.04 -0.03 -0.02 -0.04 2.79 2.67 1xcdA1 ASN 303 HD21 -0.11 0.28 -0.04 -0.04 7.03 7.12 1xcdA1 ASN 303 HD22 -0.09 0.59 -0.23 -0.04 7.74 7.97 1xcdA1 PRO 304 HA -0.03 0.00 0.42 -0.51 4.44 4.32 1xcdA1 PRO 304 HB2 -0.05 0.14 0.05 -0.04 2.28 2.38 1xcdA1 PRO 304 HB3 -0.03 -0.04 0.04 -0.04 2.02 1.95 1xcdA1 PRO 304 HG2 -0.03 0.06 -0.18 -0.04 2.03 1.84 1xcdA1 PRO 304 HG3 -0.02 0.01 0.01 -0.04 2.03 1.99 1xcdA1 PRO 304 HD2 -0.04 0.15 -0.03 -0.04 3.68 3.72 1xcdA1 PRO 304 HD3 -0.03 0.27 0.17 -0.04 3.65 4.03 1xcdA1 VAL 305 H -0.08 0.32 -0.09 -0.55 8.24 7.85 1xcdA1 VAL 305 HA -0.24 -0.01 0.34 -0.75 4.13 3.47 1xcdA1 VAL 305 HB -0.13 -0.04 -0.23 -0.04 2.12 1.67 1xcdA1 VAL 305 HG13 -0.13 0.10 -0.08 -0.04 0.97 0.82 1xcdA1 VAL 305 HG23 -0.05 0.11 -0.14 -0.04 0.95 0.83 1xcdA1 GLN 306 H -0.61 0.08 0.19 -0.55 8.47 7.58 1xcdA1 GLN 306 HA -0.23 0.23 0.86 -0.75 4.36 4.46 1xcdA1 GLN 306 HB2 -2.18 -0.08 0.06 -0.04 2.15 -0.10 1xcdA1 GLN 306 HB3 -0.73 -0.08 0.14 -0.04 2.02 1.31 1xcdA1 GLN 306 HG2 -0.38 0.22 -0.08 -0.04 2.40 2.12 1xcdA1 GLN 306 HG3 -0.23 -0.03 0.02 -0.04 2.39 2.11 1xcdA1 GLN 306 HE21 0.04 -0.10 0.02 -0.04 6.97 6.89 1xcdA1 GLN 306 HE22 -0.06 0.48 -0.08 -0.04 7.69 7.99 1xcdA1 TYR 307 H -0.03 0.19 0.15 -0.55 8.29 8.06 1xcdA1 TYR 307 HA -0.04 0.10 0.34 -0.75 4.56 4.20 1xcdA1 TYR 307 HB2 0.05 0.07 0.09 -0.04 3.06 3.22 1xcdA1 TYR 307 HB3 0.02 -0.03 0.14 -0.04 2.98 3.07 1xcdA1 TYR 307 HD2 0.12 0.02 -0.11 -0.04 7.15 7.15 1xcdA1 TYR 307 HE2 0.18 0.03 -0.01 -0.04 6.85 7.01 1xcdA1 TRP 308 H -1.03 0.03 -0.35 -0.55 7.97 6.08 1xcdA1 TRP 308 HA -0.03 0.22 0.60 -0.75 4.62 4.66 1xcdA1 TRP 308 HB2 -0.13 0.04 0.12 -0.04 3.23 3.21 1xcdA1 TRP 308 HB3 -0.33 0.01 0.05 -0.04 3.23 2.92 1xcdA1 TRP 308 HD1 -1.33 -0.02 0.02 -0.04 7.22 5.84 1xcdA1 TRP 308 HE1 -0.22 0.04 0.02 -0.04 10.20 9.99 1xcdA1 TRP 308 HE3 -0.09 0.02 -0.22 -0.04 7.59 7.26 1xcdA1 TRP 308 HZ2 -0.07 0.04 -0.00 -0.04 7.44 7.36 1xcdA1 TRP 308 HZ3 -0.05 0.01 -0.05 -0.04 7.13 7.00 1xcdA1 TRP 308 HH2 -0.05 0.02 -0.02 -0.04 7.19 7.11 1xcdA1 GLU 309 H -0.47 0.51 -0.32 -0.55 8.60 7.77 1xcdA1 GLU 309 HA -0.05 0.20 0.86 -0.75 4.29 4.55 1xcdA1 GLU 309 HB2 -0.40 0.04 0.09 -0.04 2.09 1.78 1xcdA1 GLU 309 HB3 -0.23 -0.01 0.18 -0.04 1.99 1.88 1xcdA1 GLU 309 HG2 -0.69 0.06 -0.07 -0.04 2.34 1.60 1xcdA1 GLU 309 HG3 -1.81 -0.13 -0.05 -0.04 2.34 0.31 1xcdA1 ILE 310 H -0.06 0.28 -0.26 -0.55 8.25 7.66 1xcdA1 ILE 310 HA -0.07 0.15 0.91 -0.75 4.18 4.41 1xcdA1 ILE 310 HB 0.03 0.07 0.06 -0.04 1.89 2.01 1xcdA1 ILE 310 HG12 -0.06 -0.01 -0.16 -0.04 1.49 1.22 1xcdA1 ILE 310 HG13 -0.10 -0.02 -0.19 -0.04 1.21 0.86 1xcdA1 ILE 310 HG23 -0.15 0.03 -0.17 -0.04 0.93 0.61 1xcdA1 ILE 310 HD13 0.06 -0.01 -0.19 -0.04 0.88 0.70 1xcdA1 GLN 311 H -0.05 0.16 0.10 -0.55 8.47 8.13 1xcdA1 GLN 311 HA 0.01 0.16 0.40 -0.75 4.36 4.17 1xcdA1 GLN 311 HB2 -0.05 -0.08 0.12 -0.04 2.15 2.10 1xcdA1 GLN 311 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 1xcdA1 GLN 311 HG2 -0.02 0.01 0.05 -0.04 2.40 2.39 1xcdA1 GLN 311 HG3 -0.01 0.07 0.01 -0.04 2.39 2.42 1xcdA1 GLN 311 HE21 -0.05 0.02 0.04 -0.04 6.97 6.93 1xcdA1 GLN 311 HE22 -0.04 -0.04 0.05 -0.04 7.69 7.61 1xcdA1 PRO 312 HA 0.04 0.11 0.36 -0.51 4.44 4.43 1xcdA1 PRO 312 HB2 0.02 0.01 0.01 -0.04 2.28 2.28 1xcdA1 PRO 312 HB3 0.04 0.05 0.11 -0.04 2.02 2.17 1xcdA1 PRO 312 HG2 0.04 0.02 0.08 -0.04 2.03 2.14 1xcdA1 PRO 312 HG3 0.06 0.10 0.11 -0.04 2.03 2.26 1xcdA1 PRO 312 HD2 0.02 0.05 0.19 -0.04 3.68 3.91 1xcdA1 PRO 312 HD3 0.04 0.20 0.25 -0.04 3.65 4.09 1xcdA1 SER 313 H -0.03 0.00 -0.65 -0.55 8.46 7.23 1xcdA1 SER 313 HA -0.01 0.14 0.49 -0.75 4.49 4.35 1xcdA1 SER 313 HB2 -0.02 -0.02 0.03 -0.04 3.95 3.90 1xcdA1 SER 313 HB3 -0.04 -0.03 -0.01 -0.04 3.93 3.80 1xcdA1 THR 314 H -0.15 0.56 -0.16 -0.55 8.28 7.98 1xcdA1 THR 314 HA -0.19 0.19 0.42 -0.75 4.39 4.06 1xcdA1 THR 314 HB -0.78 0.02 -0.06 -0.04 4.32 3.46 1xcdA1 THR 314 HG23 -0.53 -0.00 -0.05 -0.04 1.22 0.59 1xcdA1 PHE 315 H -0.10 0.24 -0.50 -0.55 8.34 7.43 1xcdA1 PHE 315 HA -0.04 0.17 0.85 -0.75 4.62 4.85 1xcdA1 PHE 315 HB2 -0.08 0.07 0.04 -0.04 3.15 3.14 1xcdA1 PHE 315 HB3 -0.10 -0.03 0.13 -0.04 3.06 3.02 1xcdA1 PHE 315 HD2 -0.22 0.05 -0.12 -0.04 7.28 6.95 1xcdA1 PHE 315 HE2 -0.86 -0.00 -0.17 -0.04 7.38 6.31 1xcdA1 PHE 315 HZ -0.42 -0.02 -0.19 -0.04 7.32 6.64 1xcdA1 ARG 316 H 0.03 0.50 -0.26 -0.55 8.46 8.18 1xcdA1 ARG 316 HA 0.02 0.09 0.43 -0.75 4.34 4.13 1xcdA1 ARG 316 HB2 0.13 -0.06 0.12 -0.04 1.90 2.05 1xcdA1 ARG 316 HB3 0.02 -0.01 0.17 -0.04 1.80 1.94 1xcdA1 ARG 316 HG2 0.01 0.13 0.04 -0.04 1.67 1.81 1xcdA1 ARG 316 HG3 0.05 -0.01 -0.23 -0.04 1.67 1.43 1xcdA1 ARG 316 HD2 -0.26 -0.09 -0.01 -0.04 3.22 2.82 1xcdA1 ARG 316 HD3 -0.08 -0.10 0.04 -0.04 3.22 3.04 1xcdA1 CYS 317 H 0.16 0.05 -0.46 -0.55 8.50 7.71 1xcdA1 CYS 317 HA 0.31 0.20 0.80 -0.75 4.58 5.13 1xcdA1 CYS 317 HB2 0.30 0.05 0.12 -0.04 2.97 3.39 1xcdA1 CYS 317 HB3 0.27 0.00 -0.05 -0.04 2.97 3.15 1xcdA1 VAL 318 H 0.02 0.42 -0.30 -0.55 8.24 7.83 1xcdA1 VAL 318 HA 0.20 0.14 0.81 -0.75 4.13 4.52 1xcdA1 VAL 318 HB 0.02 0.14 0.12 -0.04 2.12 2.36 1xcdA1 VAL 318 HG13 -0.00 -0.07 -0.08 -0.04 0.97 0.77 1xcdA1 VAL 318 HG23 0.15 -0.03 -0.10 -0.04 0.95 0.93 1xcdA1 TYR 319 H 0.28 0.21 0.07 -0.55 8.29 8.30 1xcdA1 TYR 319 HA 0.03 0.26 0.93 -0.75 4.56 5.02 1xcdA1 TYR 319 HB2 0.01 0.02 0.08 -0.04 3.06 3.13 1xcdA1 TYR 319 HB3 0.00 -0.04 0.18 -0.04 2.98 3.09 1xcdA1 TYR 319 HD2 0.01 -0.00 -0.14 -0.04 7.15 6.97 1xcdA1 TYR 319 HE2 -0.04 0.01 -0.07 -0.04 6.85 6.70 1xcdA1 VAL 320 H 0.04 0.23 -0.30 -0.55 8.24 7.66 1xcdA1 VAL 320 HA 0.03 0.13 0.71 -0.75 4.13 4.25 1xcdA1 VAL 320 HB 0.04 0.03 0.12 -0.04 2.12 2.27 1xcdA1 VAL 320 HG13 0.01 -0.05 -0.02 -0.04 0.97 0.87 1xcdA1 VAL 320 HG23 0.06 0.02 -0.20 -0.04 0.95 0.79 1xcdA1 ARG 321 H -0.01 0.21 0.07 -0.55 8.46 8.18 1xcdA1 ARG 321 HA -0.06 0.10 0.38 -0.75 4.34 4.00 1xcdA1 ARG 321 HB2 -0.02 0.03 0.10 -0.04 1.90 1.97 1xcdA1 ARG 321 HB3 -0.02 -0.02 0.07 -0.04 1.80 1.78 1xcdA1 ARG 321 HG2 -0.05 0.06 -0.07 -0.04 1.67 1.57 1xcdA1 ARG 321 HG3 -0.04 0.01 0.06 -0.04 1.67 1.66 1xcdA1 ARG 321 HD2 -0.02 -0.00 0.01 -0.04 3.22 3.16 1xcdA1 ARG 321 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.11 1xcdA1 ALA 322 H -0.02 0.01 -0.31 -0.55 8.40 7.53 1xcdA1 ALA 322 HA -0.04 0.08 0.33 -0.75 4.34 3.96 1xcdA1 ALA 322 HB3 -0.01 -0.00 0.01 -0.04 1.41 1.37 1xcdA1 ALA 323 H -0.03 0.25 -0.43 -0.55 8.40 7.65 1xcdA1 ALA 323 HA -0.01 0.14 0.29 -0.75 4.34 4.02 1xcdA1 ALA 323 HB3 -0.02 -0.03 -0.12 -0.04 1.41 1.20 1xcdA1 VAL 324 H -0.19 0.17 -0.13 -0.55 8.24 7.54 1xcdA1 VAL 324 HA -0.30 0.10 0.64 -0.75 4.13 3.80 1xcdA1 VAL 324 HB -0.40 0.03 0.08 -0.04 2.12 1.79 1xcdA1 VAL 324 HG13 -0.74 -0.03 -0.27 -0.04 0.97 -0.12 1xcdA1 VAL 324 HG23 -0.96 -0.01 -0.07 -0.04 0.95 -0.12 1xcdA1 GLN 325 H -0.10 0.73 0.39 -0.55 8.47 8.94 1xcdA1 GLN 325 HA -0.04 0.16 0.87 -0.75 4.36 4.60 1xcdA1 GLN 325 HB2 0.12 -0.17 0.35 -0.04 2.15 2.41 1xcdA1 GLN 325 HB3 0.03 -0.04 0.10 -0.04 2.02 2.08 1xcdA1 GLN 325 HG2 -0.04 0.06 -0.07 -0.04 2.40 2.31 1xcdA1 GLN 325 HG3 -0.02 0.24 -0.13 -0.04 2.39 2.44 1xcdA1 GLN 325 HE21 0.02 -0.09 -0.03 -0.04 6.97 6.83 1xcdA1 GLN 325 HE22 0.05 0.17 0.03 -0.04 7.69 7.90 1xcdA1 LEU 326 H -0.01 0.25 -0.01 -0.55 8.37 8.05 1xcdA1 LEU 326 HA 0.09 0.13 0.63 -0.75 4.35 4.44 1xcdA1 LEU 326 HB2 0.05 0.04 0.03 -0.04 1.64 1.71 1xcdA1 LEU 326 HB3 0.09 0.00 -0.06 -0.04 1.64 1.64 1xcdA1 LEU 326 HG -0.06 0.01 -0.35 -0.04 1.64 1.20 1xcdA1 LEU 326 HD13 0.12 0.01 -0.08 -0.04 0.93 0.95 1xcdA1 LEU 326 HD23 0.06 0.02 -0.26 -0.04 0.89 0.67