============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 17 1.000 55.879 30.378 26.023 -99.200 -91.000 HIS 23 0.900 56.250 36.181 44.427 -99.200 -91.000 PHE 36 1.000 62.607 33.894 32.486 -99.200 -91.000 TRP 40 1.040 54.283 27.677 37.146 -99.200 -91.000 TRP6 40 1.020 52.370 26.400 36.552 -99.200 -91.000 PHE 44 1.000 56.172 26.083 46.577 -99.200 -91.000 TYR 50 0.840 47.593 35.709 49.990 -99.200 -91.000 HIS 63 0.900 45.820 30.454 40.539 -99.200 -91.000 PHE 86 1.000 40.699 25.833 41.694 -99.200 -91.000 HIS 93 0.900 31.192 22.977 30.900 -99.200 -91.000 TYR 94 0.840 28.847 25.553 36.045 -99.200 -91.000 TYR 99 0.840 41.697 30.045 36.855 -99.200 -91.000 PHE 114 1.000 40.600 19.324 47.218 -99.200 -91.000 PHE 127 1.000 43.368 14.992 34.672 -99.200 -91.000 PHE 143 1.000 42.250 28.577 28.202 -99.200 -91.000 TYR 168 0.840 45.580 12.012 31.909 -99.200 -91.000 HIS 179 0.900 57.194 17.853 39.185 -99.200 -91.000 PHE 191 1.000 56.431 10.569 30.199 -99.200 -91.000 TRP 195 1.040 54.952 12.197 24.556 -99.200 -91.000 TRP6 195 1.020 52.947 11.415 25.591 -99.200 -91.000 TYR 208 0.840 65.228 16.257 38.283 -99.200 -91.000 TYR 227 0.840 63.706 28.438 33.950 -99.200 -91.000 HIS 230 0.900 63.615 28.295 39.765 -99.200 -91.000 PHE 243 1.000 62.140 42.511 55.911 -99.200 -91.000 TYR 281 0.840 42.846 61.821 28.639 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2duaA1 MET 1 HA 0.02 -0.14 0.22 -0.75 4.52 3.87 2duaA1 MET 1 HB2 0.02 -0.01 0.03 -0.04 2.15 2.15 2duaA1 MET 1 HB3 0.03 0.02 0.05 -0.04 2.03 2.09 2duaA1 MET 1 HG2 0.03 0.15 -0.29 -0.04 2.63 2.48 2duaA1 MET 1 HG3 0.02 -0.08 -0.08 -0.04 2.56 2.38 2duaA1 MET 1 HE3 0.02 0.01 -0.16 -0.04 2.10 1.93 2duaA1 THR 2 H 0.02 0.02 0.10 -0.55 8.28 7.88 2duaA1 THR 2 HA 0.03 0.20 0.41 -0.75 4.39 4.27 2duaA1 THR 2 HB 0.04 0.01 0.17 -0.04 4.32 4.50 2duaA1 THR 2 HG23 0.02 0.04 0.08 -0.04 1.22 1.32 2duaA1 LYS 3 H 0.04 0.21 0.19 -0.55 8.42 8.31 2duaA1 LYS 3 HA 0.05 0.18 0.48 -0.75 4.32 4.28 2duaA1 LYS 3 HB2 0.06 -0.03 0.13 -0.04 1.87 1.99 2duaA1 LYS 3 HB3 0.06 -0.08 -0.01 -0.04 1.79 1.72 2duaA1 LYS 3 HG2 0.06 0.14 -0.15 -0.04 1.46 1.47 2duaA1 LYS 3 HG3 0.05 -0.02 0.07 -0.04 1.46 1.52 2duaA1 LYS 3 HD2 0.05 -0.02 0.02 -0.04 1.69 1.71 2duaA1 LYS 3 HD3 0.07 -0.07 -0.09 -0.04 1.68 1.54 2duaA1 LYS 3 HE2 0.06 -0.10 -0.45 -0.04 2.99 2.46 2duaA1 LYS 3 HE3 0.04 -0.07 0.02 -0.04 2.99 2.95 2duaA1 ASN 4 H 0.05 0.09 -0.13 -0.55 8.53 8.00 2duaA1 ASN 4 HA 0.01 0.12 0.36 -0.75 4.76 4.49 2duaA1 ASN 4 HB2 0.06 -0.08 -0.02 -0.04 2.88 2.80 2duaA1 ASN 4 HB3 0.06 0.09 -0.28 -0.04 2.79 2.62 2duaA1 ASN 4 HD21 0.18 0.11 0.03 -0.04 7.03 7.30 2duaA1 ASN 4 HD22 0.11 -0.10 -0.01 -0.04 7.74 7.71 2duaA1 GLN 5 H 0.03 0.01 -0.30 -0.55 8.47 7.66 2duaA1 GLN 5 HA 0.01 0.07 0.43 -0.75 4.36 4.11 2duaA1 GLN 5 HB2 0.02 0.11 0.04 -0.04 2.15 2.27 2duaA1 GLN 5 HB3 0.02 0.04 0.01 -0.04 2.02 2.04 2duaA1 GLN 5 HG2 0.02 0.04 0.02 -0.04 2.40 2.44 2duaA1 GLN 5 HG3 0.02 -0.11 0.06 -0.04 2.39 2.32 2duaA1 GLN 5 HE21 0.02 0.04 0.02 -0.04 6.97 7.00 2duaA1 GLN 5 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 2duaA1 ALA 6 H 0.02 0.59 -0.29 -0.55 8.40 8.18 2duaA1 ALA 6 HA 0.03 -0.00 0.37 -0.75 4.34 3.98 2duaA1 ALA 6 HB3 0.06 0.06 0.11 -0.04 1.41 1.60 2duaA1 LEU 7 H -0.04 0.48 -0.13 -0.55 8.37 8.14 2duaA1 LEU 7 HA -0.33 0.02 0.36 -0.75 4.35 3.65 2duaA1 LEU 7 HB2 -0.13 -0.02 0.08 -0.04 1.64 1.53 2duaA1 LEU 7 HB3 -0.12 0.15 0.14 -0.04 1.64 1.77 2duaA1 LEU 7 HG -0.24 0.04 -0.22 -0.04 1.64 1.17 2duaA1 LEU 7 HD13 -0.74 -0.02 -0.06 -0.04 0.93 0.07 2duaA1 LEU 7 HD23 -0.16 0.00 -0.19 -0.04 0.89 0.50 2duaA1 ARG 8 H -0.06 0.55 -0.09 -0.55 8.46 8.31 2duaA1 ARG 8 HA -0.07 0.02 0.44 -0.75 4.34 3.98 2duaA1 ARG 8 HB2 -0.03 0.20 0.20 -0.04 1.90 2.23 2duaA1 ARG 8 HB3 -0.01 -0.00 0.12 -0.04 1.80 1.87 2duaA1 ARG 8 HG2 -0.00 -0.06 0.02 -0.04 1.67 1.59 2duaA1 ARG 8 HG3 -0.01 -0.05 -0.02 -0.04 1.67 1.55 2duaA1 ARG 8 HD2 -0.02 -0.02 0.03 -0.04 3.22 3.17 2duaA1 ARG 8 HD3 -0.05 -0.06 0.06 -0.04 3.22 3.13 2duaA1 ALA 9 H -0.02 0.78 -0.11 -0.55 8.40 8.51 2duaA1 ALA 9 HA 0.00 -0.03 0.37 -0.75 4.34 3.93 2duaA1 ALA 9 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 2duaA1 ALA 10 H -0.04 0.47 -0.28 -0.55 8.40 8.00 2duaA1 ALA 10 HA 0.05 -0.05 0.45 -0.75 4.34 4.04 2duaA1 ALA 10 HB3 -0.00 0.03 0.09 -0.04 1.41 1.48 2duaA1 LEU 11 H -0.10 0.54 0.00 -0.55 8.37 8.26 2duaA1 LEU 11 HA -0.03 0.05 0.44 -0.75 4.35 4.06 2duaA1 LEU 11 HB2 -0.06 0.09 0.20 -0.04 1.64 1.83 2duaA1 LEU 11 HB3 -0.03 0.00 0.01 -0.04 1.64 1.58 2duaA1 LEU 11 HG -0.17 0.02 -0.01 -0.04 1.64 1.44 2duaA1 LEU 11 HD13 -0.08 -0.01 -0.07 -0.04 0.93 0.73 2duaA1 LEU 11 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.75 2duaA1 ASP 12 H -0.01 0.59 -0.12 -0.55 8.40 8.30 2duaA1 ASP 12 HA 0.01 0.11 0.53 -0.75 4.63 4.53 2duaA1 ASP 12 HB2 0.00 0.02 0.07 -0.04 2.71 2.77 2duaA1 ASP 12 HB3 0.01 -0.08 0.05 -0.04 2.70 2.64 2duaA1 SER 13 H 0.01 0.45 -0.17 -0.55 8.46 8.21 2duaA1 SER 13 HA 0.02 0.02 0.53 -0.75 4.49 4.30 2duaA1 SER 13 HB2 0.02 -0.12 0.11 -0.04 3.95 3.92 2duaA1 SER 13 HB3 0.02 0.13 0.18 -0.04 3.93 4.22 2duaA1 GLY 14 H 0.02 0.33 -0.25 -0.55 8.43 7.99 2duaA1 GLY 14 HA2 0.03 0.10 0.30 -0.51 4.01 3.93 2duaA1 GLY 14 HA3 0.03 0.09 0.70 -0.51 4.01 4.31 2duaA1 ARG 15 H 0.04 0.04 -0.17 -0.55 8.46 7.83 2duaA1 ARG 15 HA 0.04 0.01 0.49 -0.75 4.34 4.12 2duaA1 ARG 15 HB2 0.08 0.03 0.03 -0.04 1.90 2.00 2duaA1 ARG 15 HB3 0.07 0.01 -0.03 -0.04 1.80 1.80 2duaA1 ARG 15 HG2 0.04 -0.03 0.01 -0.04 1.67 1.65 2duaA1 ARG 15 HG3 0.04 0.03 -0.03 -0.04 1.67 1.66 2duaA1 ARG 15 HD2 0.06 -0.00 -0.01 -0.04 3.22 3.23 2duaA1 ARG 15 HD3 0.04 -0.04 -0.01 -0.04 3.22 3.17 2duaA1 LEU 16 H 0.05 0.04 0.14 -0.55 8.37 8.05 2duaA1 LEU 16 HA 0.07 0.31 0.67 -0.75 4.35 4.64 2duaA1 LEU 16 HB2 0.04 0.12 0.02 -0.04 1.64 1.78 2duaA1 LEU 16 HB3 0.04 -0.12 0.11 -0.04 1.64 1.63 2duaA1 LEU 16 HG 0.04 -0.07 -0.41 -0.04 1.64 1.17 2duaA1 LEU 16 HD13 0.03 0.06 -0.39 -0.04 0.93 0.59 2duaA1 LEU 16 HD23 0.02 -0.04 -0.14 -0.04 0.89 0.69 2duaA1 PHE 17 H 0.20 0.73 0.23 -0.55 8.34 8.95 2duaA1 PHE 17 HA 0.04 0.06 0.69 -0.75 4.62 4.66 2duaA1 PHE 17 HB2 0.01 0.10 -0.01 -0.04 3.15 3.21 2duaA1 PHE 17 HB3 0.00 0.01 0.15 -0.04 3.06 3.17 2duaA1 PHE 17 HD2 0.02 -0.04 -0.19 -0.04 7.28 7.02 2duaA1 PHE 17 HE2 0.04 -0.02 -0.18 -0.04 7.38 7.18 2duaA1 PHE 17 HZ 0.05 0.08 -0.30 -0.04 7.32 7.12 2duaA1 THR 18 H -0.39 0.17 0.26 -0.55 8.28 7.78 2duaA1 THR 18 HA 0.02 0.32 1.07 -0.75 4.39 5.04 2duaA1 THR 18 HB 0.43 -0.02 0.03 -0.04 4.32 4.72 2duaA1 THR 18 HG23 0.08 0.04 -0.09 -0.04 1.22 1.21 2duaA1 ALA 19 H 0.03 0.57 0.36 -0.55 8.40 8.82 2duaA1 ALA 19 HA 0.02 0.32 0.87 -0.75 4.34 4.80 2duaA1 ALA 19 HB3 0.16 -0.01 -0.33 -0.04 1.41 1.19 2duaA1 MET 20 H -0.05 0.67 0.29 -0.55 8.47 8.84 2duaA1 MET 20 HA -0.04 0.04 1.08 -0.75 4.52 4.84 2duaA1 MET 20 HB2 -1.65 0.01 0.02 -0.04 2.15 0.49 2duaA1 MET 20 HB3 -0.52 0.10 0.15 -0.04 2.03 1.72 2duaA1 MET 20 HG2 -0.45 0.03 0.02 -0.04 2.63 2.19 2duaA1 MET 20 HG3 -0.15 0.25 -0.11 -0.04 2.56 2.50 2duaA1 MET 20 HE3 -0.53 0.02 0.01 -0.04 2.10 1.57 2duaA1 ALA 21 H 0.19 0.29 0.28 -0.55 8.40 8.62 2duaA1 ALA 21 HA 0.27 0.23 0.67 -0.75 4.34 4.76 2duaA1 ALA 21 HB3 0.28 -0.06 0.03 -0.04 1.41 1.62 2duaA1 ALA 22 H 0.03 0.44 0.33 -0.55 8.40 8.66 2duaA1 ALA 22 HA -0.04 0.03 0.69 -0.75 4.34 4.28 2duaA1 ALA 22 HB3 -0.03 0.06 -0.09 -0.04 1.41 1.31 2duaA1 HIS 23 H -0.45 0.10 0.09 -0.55 8.41 7.61 2duaA1 HIS 23 HA -0.02 0.22 0.79 -0.75 4.63 4.87 2duaA1 HIS 23 HB2 -0.02 0.12 0.04 -0.04 3.26 3.37 2duaA1 HIS 23 HB3 -0.02 -0.10 -0.18 -0.04 3.20 2.85 2duaA1 HIS 23 HD2 -0.04 0.08 -0.10 -0.04 6.97 6.86 2duaA1 HIS 23 HE1 -0.01 0.06 -0.40 -0.04 7.75 7.36 2duaA1 ASN 24 H -0.24 0.07 0.06 -0.55 8.53 7.87 2duaA1 ASN 24 HA -0.03 0.27 0.44 -0.75 4.76 4.69 2duaA1 ASN 24 HB2 -0.04 0.09 0.17 -0.04 2.88 3.05 2duaA1 ASN 24 HB3 -0.01 0.21 -0.05 -0.04 2.79 2.90 2duaA1 ASN 24 HD21 -0.07 0.02 -0.05 -0.04 7.03 6.89 2duaA1 ASN 24 HD22 0.03 0.14 -0.09 -0.04 7.74 7.78 2duaA1 PRO 25 HA -0.03 0.10 0.46 -0.51 4.44 4.46 2duaA1 PRO 25 HB2 -0.02 0.03 -0.00 -0.04 2.28 2.25 2duaA1 PRO 25 HB3 -0.01 0.21 0.01 -0.04 2.02 2.19 2duaA1 PRO 25 HG2 -0.02 0.11 -0.05 -0.04 2.03 2.04 2duaA1 PRO 25 HG3 -0.02 0.06 -0.28 -0.04 2.03 1.74 2duaA1 PRO 25 HD2 -0.02 0.11 0.18 -0.04 3.68 3.90 2duaA1 PRO 25 HD3 -0.02 0.16 0.15 -0.04 3.65 3.90 2duaA1 LEU 26 H -0.05 0.13 -0.16 -0.55 8.37 7.74 2duaA1 LEU 26 HA -0.02 0.21 0.45 -0.75 4.35 4.24 2duaA1 LEU 26 HB2 -0.02 0.09 0.06 -0.04 1.64 1.73 2duaA1 LEU 26 HB3 -0.05 -0.10 0.05 -0.04 1.64 1.49 2duaA1 LEU 26 HG -0.03 -0.04 -0.25 -0.04 1.64 1.28 2duaA1 LEU 26 HD13 -0.01 0.02 0.00 -0.04 0.93 0.91 2duaA1 LEU 26 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 2duaA1 VAL 27 H -0.13 0.05 -0.17 -0.55 8.24 7.45 2duaA1 VAL 27 HA -0.06 0.10 0.46 -0.75 4.13 3.87 2duaA1 VAL 27 HB -0.29 -0.08 0.14 -0.04 2.12 1.85 2duaA1 VAL 27 HG13 -0.10 0.00 -0.04 -0.04 0.97 0.79 2duaA1 VAL 27 HG23 -0.37 0.01 0.02 -0.04 0.95 0.57 2duaA1 ALA 28 H -0.06 0.33 -0.31 -0.55 8.40 7.81 2duaA1 ALA 28 HA -0.00 0.01 0.39 -0.75 4.34 3.98 2duaA1 ALA 28 HB3 -0.01 0.05 0.06 -0.04 1.41 1.47 2duaA1 LYS 29 H -0.01 0.52 -0.14 -0.55 8.42 8.24 2duaA1 LYS 29 HA 0.02 0.04 0.45 -0.75 4.32 4.08 2duaA1 LYS 29 HB2 0.00 0.09 0.15 -0.04 1.87 2.07 2duaA1 LYS 29 HB3 -0.00 0.06 0.19 -0.04 1.79 2.01 2duaA1 LYS 29 HG2 0.01 -0.07 -0.11 -0.04 1.46 1.25 2duaA1 LYS 29 HG3 0.01 0.01 0.08 -0.04 1.46 1.52 2duaA1 LYS 29 HD2 0.00 0.02 0.06 -0.04 1.69 1.73 2duaA1 LYS 29 HD3 0.00 -0.00 0.10 -0.04 1.68 1.74 2duaA1 LYS 29 HE2 0.01 -0.10 0.05 -0.04 2.99 2.91 2duaA1 LYS 29 HE3 0.01 0.01 0.05 -0.04 2.99 3.02 2duaA1 LEU 30 H 0.00 0.51 -0.09 -0.55 8.37 8.24 2duaA1 LEU 30 HA 0.02 0.04 0.49 -0.75 4.35 4.15 2duaA1 LEU 30 HB2 0.01 0.05 0.15 -0.04 1.64 1.81 2duaA1 LEU 30 HB3 0.02 -0.04 0.01 -0.04 1.64 1.59 2duaA1 LEU 30 HG -0.00 0.18 0.08 -0.04 1.64 1.86 2duaA1 LEU 30 HD13 -0.01 -0.04 -0.05 -0.04 0.93 0.79 2duaA1 LEU 30 HD23 0.01 -0.00 0.01 -0.04 0.89 0.86 2duaA1 ALA 31 H 0.04 0.54 -0.21 -0.55 8.40 8.21 2duaA1 ALA 31 HA 0.22 -0.02 0.53 -0.75 4.34 4.31 2duaA1 ALA 31 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 2duaA1 GLU 32 H 0.07 0.51 -0.11 -0.55 8.60 8.53 2duaA1 GLU 32 HA 0.09 0.12 0.37 -0.75 4.29 4.10 2duaA1 GLU 32 HB2 0.05 -0.03 0.12 -0.04 2.09 2.19 2duaA1 GLU 32 HB3 0.04 0.11 0.21 -0.04 1.99 2.31 2duaA1 GLU 32 HG2 0.03 0.04 -0.21 -0.04 2.34 2.16 2duaA1 GLU 32 HG3 0.05 0.05 0.04 -0.04 2.34 2.44 2duaA1 GLN 33 H 0.04 0.57 -0.06 -0.55 8.47 8.48 2duaA1 GLN 33 HA 0.01 0.04 0.42 -0.75 4.36 4.08 2duaA1 GLN 33 HB2 0.02 0.03 0.16 -0.04 2.15 2.32 2duaA1 GLN 33 HB3 0.01 -0.06 0.05 -0.04 2.02 1.98 2duaA1 GLN 33 HG2 0.01 -0.03 0.05 -0.04 2.40 2.40 2duaA1 GLN 33 HG3 0.02 0.15 0.11 -0.04 2.39 2.63 2duaA1 GLN 33 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.89 2duaA1 GLN 33 HE22 0.01 0.03 0.02 -0.04 7.69 7.70 2duaA1 ALA 34 H 0.06 0.38 -0.36 -0.55 8.40 7.93 2duaA1 ALA 34 HA -0.03 0.02 0.53 -0.75 4.34 4.10 2duaA1 ALA 34 HB3 0.07 -0.02 0.12 -0.04 1.41 1.53 2duaA1 GLY 35 H -0.01 0.39 -0.38 -0.55 8.43 7.89 2duaA1 GLY 35 HA2 -0.07 0.07 0.27 -0.51 4.01 3.77 2duaA1 GLY 35 HA3 -0.17 0.10 0.78 -0.51 4.01 4.21 2duaA1 PHE 36 H 0.04 0.27 0.02 -0.55 8.34 8.11 2duaA1 PHE 36 HA -0.08 0.01 0.50 -0.75 4.62 4.29 2duaA1 PHE 36 HB2 -0.03 0.04 -0.05 -0.04 3.15 3.07 2duaA1 PHE 36 HB3 -0.06 -0.04 -0.05 -0.04 3.06 2.87 2duaA1 PHE 36 HD2 0.00 0.08 -0.03 -0.04 7.28 7.29 2duaA1 PHE 36 HE2 -0.20 -0.02 -0.04 -0.04 7.38 7.08 2duaA1 PHE 36 HZ -0.29 -0.04 -0.03 -0.04 7.32 6.92 2duaA1 GLY 37 H -0.15 0.06 0.29 -0.55 8.43 8.08 2duaA1 GLY 37 HA2 -0.18 0.11 0.46 -0.51 4.01 3.89 2duaA1 GLY 37 HA3 -0.89 -0.10 0.46 -0.51 4.01 2.96 2duaA1 GLY 38 H -0.20 0.32 0.27 -0.55 8.43 8.27 2duaA1 GLY 38 HA2 0.18 0.23 0.68 -0.51 4.01 4.58 2duaA1 GLY 38 HA3 0.34 -0.01 0.23 -0.51 4.01 4.07 2duaA1 ILE 39 H 0.18 0.70 0.29 -0.55 8.25 8.87 2duaA1 ILE 39 HA 0.10 0.19 0.99 -0.75 4.18 4.71 2duaA1 ILE 39 HB 0.11 -0.03 0.03 -0.04 1.89 1.96 2duaA1 ILE 39 HG12 0.09 0.09 -0.18 -0.04 1.49 1.44 2duaA1 ILE 39 HG13 0.05 -0.01 -0.09 -0.04 1.21 1.12 2duaA1 ILE 39 HG23 0.06 -0.02 -0.24 -0.04 0.93 0.68 2duaA1 ILE 39 HD13 0.05 0.03 -0.08 -0.04 0.88 0.84 2duaA1 TRP 40 H 0.25 0.83 0.07 -0.55 7.97 8.58 2duaA1 TRP 40 HA 0.06 0.24 0.75 -0.75 4.62 4.91 2duaA1 TRP 40 HB2 0.04 0.05 -0.30 -0.04 3.23 2.98 2duaA1 TRP 40 HB3 0.03 -0.05 -0.38 -0.04 3.23 2.79 2duaA1 TRP 40 HD1 0.05 0.03 -0.02 -0.04 7.22 7.24 2duaA1 TRP 40 HE1 0.01 -0.02 0.01 -0.04 10.20 10.16 2duaA1 TRP 40 HE3 0.03 0.19 -0.18 -0.04 7.59 7.59 2duaA1 TRP 40 HZ2 -0.05 -0.05 -0.06 -0.04 7.44 7.24 2duaA1 TRP 40 HZ3 -0.01 0.07 -0.45 -0.04 7.13 6.69 2duaA1 TRP 40 HH2 -0.05 -0.02 -0.10 -0.04 7.19 6.97 2duaA1 GLY 41 H 0.02 0.90 0.20 -0.55 8.43 9.01 2duaA1 GLY 41 HA2 -0.14 0.19 0.60 -0.51 4.01 4.15 2duaA1 GLY 41 HA3 -0.11 0.05 0.37 -0.51 4.01 3.81 2duaA1 SER 42 H -0.49 0.43 0.08 -0.55 8.46 7.94 2duaA1 SER 42 HA -1.22 0.01 0.40 -0.75 4.49 2.93 2duaA1 SER 42 HB2 -0.58 0.16 0.14 -0.04 3.95 3.63 2duaA1 SER 42 HB3 -0.14 0.00 0.20 -0.04 3.93 3.95 2duaA1 GLY 43 H -0.29 0.15 0.26 -0.55 8.43 8.00 2duaA1 GLY 43 HA2 -0.03 0.18 0.52 -0.51 4.01 4.17 2duaA1 GLY 43 HA3 -0.14 0.07 0.35 -0.51 4.01 3.78 2duaA1 PHE 44 H 0.10 0.06 -0.02 -0.55 8.34 7.93 2duaA1 PHE 44 HA -0.02 0.10 0.48 -0.75 4.62 4.43 2duaA1 PHE 44 HB2 0.01 0.03 0.11 -0.04 3.15 3.26 2duaA1 PHE 44 HB3 0.02 -0.02 0.10 -0.04 3.06 3.12 2duaA1 PHE 44 HD2 0.00 -0.02 -0.05 -0.04 7.28 7.17 2duaA1 PHE 44 HE2 -0.02 0.02 -0.03 -0.04 7.38 7.31 2duaA1 PHE 44 HZ -0.02 0.06 -0.04 -0.04 7.32 7.28 2duaA1 GLU 45 H 0.09 0.05 -0.22 -0.55 8.60 7.96 2duaA1 GLU 45 HA -0.18 0.08 0.45 -0.75 4.29 3.88 2duaA1 GLU 45 HB2 0.04 0.11 0.02 -0.04 2.09 2.22 2duaA1 GLU 45 HB3 0.09 -0.01 -0.10 -0.04 1.99 1.92 2duaA1 GLU 45 HG2 0.18 0.02 0.06 -0.04 2.34 2.57 2duaA1 GLU 45 HG3 0.18 0.17 0.13 -0.04 2.34 2.78 2duaA1 LEU 46 H -0.00 0.47 -0.19 -0.55 8.37 8.10 2duaA1 LEU 46 HA 0.09 0.09 0.54 -0.75 4.35 4.32 2duaA1 LEU 46 HB2 0.09 0.08 0.12 -0.04 1.64 1.89 2duaA1 LEU 46 HB3 0.09 -0.04 0.13 -0.04 1.64 1.77 2duaA1 LEU 46 HG 0.14 -0.03 -0.16 -0.04 1.64 1.55 2duaA1 LEU 46 HD13 0.18 0.01 0.06 -0.04 0.93 1.14 2duaA1 LEU 46 HD23 0.09 0.01 -0.13 -0.04 0.89 0.82 2duaA1 SER 47 H -0.04 0.55 -0.05 -0.55 8.46 8.37 2duaA1 SER 47 HA 0.02 0.02 0.41 -0.75 4.49 4.19 2duaA1 SER 47 HB2 -0.04 0.14 -0.17 -0.04 3.95 3.83 2duaA1 SER 47 HB3 -0.04 -0.11 0.09 -0.04 3.93 3.83 2duaA1 ALA 48 H -0.29 0.47 -0.25 -0.55 8.40 7.79 2duaA1 ALA 48 HA -0.21 0.05 0.39 -0.75 4.34 3.82 2duaA1 ALA 48 HB3 -0.47 -0.01 0.10 -0.04 1.41 0.99 2duaA1 SER 49 H -0.12 0.51 -0.13 -0.55 8.46 8.18 2duaA1 SER 49 HA -0.17 -0.00 0.42 -0.75 4.49 3.99 2duaA1 SER 49 HB2 -0.10 -0.06 0.10 -0.04 3.95 3.85 2duaA1 SER 49 HB3 -0.16 -0.05 0.16 -0.04 3.93 3.83 2duaA1 TYR 50 H 0.11 0.31 -0.50 -0.55 8.29 7.66 2duaA1 TYR 50 HA -0.03 0.12 0.71 -0.75 4.56 4.61 2duaA1 TYR 50 HB2 -0.04 0.06 0.12 -0.04 3.06 3.16 2duaA1 TYR 50 HB3 -0.03 -0.05 0.06 -0.04 2.98 2.92 2duaA1 TYR 50 HD2 -0.02 0.14 0.01 -0.04 7.15 7.25 2duaA1 TYR 50 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.78 2duaA1 ALA 51 H -0.03 0.47 -0.36 -0.55 8.40 7.93 2duaA1 ALA 51 HA -0.03 0.01 0.33 -0.75 4.34 3.89 2duaA1 ALA 51 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 2duaA1 VAL 52 H 0.01 0.51 -0.10 -0.55 8.24 8.11 2duaA1 VAL 52 HA 0.01 0.21 0.77 -0.75 4.13 4.36 2duaA1 VAL 52 HB 0.01 -0.04 0.06 -0.04 2.12 2.11 2duaA1 VAL 52 HG13 0.04 0.07 -0.15 -0.04 0.97 0.88 2duaA1 VAL 52 HG23 0.01 -0.02 -0.10 -0.04 0.95 0.80 2duaA1 PRO 53 HA 0.00 0.06 0.41 -0.51 4.44 4.41 2duaA1 PRO 53 HB2 0.03 -0.03 -0.08 -0.04 2.28 2.17 2duaA1 PRO 53 HB3 0.03 0.04 0.01 -0.04 2.02 2.06 2duaA1 PRO 53 HG2 0.02 0.07 0.03 -0.04 2.03 2.10 2duaA1 PRO 53 HG3 0.02 0.07 0.00 -0.04 2.03 2.08 2duaA1 PRO 53 HD2 0.01 0.08 0.15 -0.04 3.68 3.88 2duaA1 PRO 53 HD3 0.01 0.23 0.15 -0.04 3.65 4.00 2duaA1 ASP 54 H 0.06 0.18 0.07 -0.55 8.40 8.16 2duaA1 ASP 54 HA 0.01 0.06 0.51 -0.75 4.63 4.46 2duaA1 ASP 54 HB2 0.11 0.06 0.14 -0.04 2.71 2.98 2duaA1 ASP 54 HB3 0.20 0.04 0.21 -0.04 2.70 3.11 2duaA1 ALA 55 H 0.03 0.40 -0.19 -0.55 8.40 8.10 2duaA1 ALA 55 HA 0.06 0.16 0.71 -0.75 4.34 4.52 2duaA1 ALA 55 HB3 0.06 0.03 -0.09 -0.04 1.41 1.38 2duaA1 ASN 56 H -0.00 0.07 -0.03 -0.55 8.53 8.02 2duaA1 ASN 56 HA -0.03 0.01 0.28 -0.75 4.76 4.26 2duaA1 ASN 56 HB2 0.14 0.20 -0.12 -0.04 2.88 3.06 2duaA1 ASN 56 HB3 -0.19 0.05 0.18 -0.04 2.79 2.78 2duaA1 ASN 56 HD21 -0.15 -0.04 -0.06 -0.04 7.03 6.74 2duaA1 ASN 56 HD22 0.13 0.08 -0.23 -0.04 7.74 7.68 2duaA1 ILE 57 H 0.01 -0.09 -0.15 -0.55 8.25 7.47 2duaA1 ILE 57 HA 0.03 0.20 0.66 -0.75 4.18 4.32 2duaA1 ILE 57 HB 0.00 0.01 0.04 -0.04 1.89 1.90 2duaA1 ILE 57 HG12 0.04 0.06 -0.06 -0.04 1.49 1.48 2duaA1 ILE 57 HG13 0.04 -0.04 -0.30 -0.04 1.21 0.88 2duaA1 ILE 57 HG23 0.00 0.00 -0.11 -0.04 0.93 0.79 2duaA1 ILE 57 HD13 0.02 0.03 -0.02 -0.04 0.88 0.87 2duaA1 LEU 58 H -0.03 -0.07 0.03 -0.55 8.37 7.75 2duaA1 LEU 58 HA -0.11 0.10 0.49 -0.75 4.35 4.08 2duaA1 LEU 58 HB2 -0.05 -0.10 0.04 -0.04 1.64 1.49 2duaA1 LEU 58 HB3 -0.13 0.06 -0.02 -0.04 1.64 1.52 2duaA1 LEU 58 HG -0.09 -0.02 0.01 -0.04 1.64 1.50 2duaA1 LEU 58 HD13 -0.11 0.02 -0.19 -0.04 0.93 0.60 2duaA1 LEU 58 HD23 -0.43 0.03 -0.02 -0.04 0.89 0.43 2duaA1 SER 59 H -0.10 0.10 0.16 -0.55 8.46 8.07 2duaA1 SER 59 HA -0.06 0.16 0.44 -0.75 4.49 4.28 2duaA1 SER 59 HB2 -0.07 0.17 0.15 -0.04 3.95 4.15 2duaA1 SER 59 HB3 -0.10 -0.13 0.11 -0.04 3.93 3.77 2duaA1 MET 60 H -0.18 0.23 0.16 -0.55 8.47 8.14 2duaA1 MET 60 HA -0.36 0.09 0.42 -0.75 4.52 3.92 2duaA1 MET 60 HB2 -0.88 0.07 0.13 -0.04 2.15 1.43 2duaA1 MET 60 HB3 -0.38 -0.01 0.13 -0.04 2.03 1.74 2duaA1 MET 60 HG2 -1.03 -0.04 0.02 -0.04 2.63 1.54 2duaA1 MET 60 HG3 -1.19 0.08 -0.02 -0.04 2.56 1.39 2duaA1 MET 60 HE3 -0.14 0.02 -0.04 -0.04 2.10 1.89 2duaA1 SER 61 H -0.14 0.11 -0.12 -0.55 8.46 7.76 2duaA1 SER 61 HA -0.14 0.10 0.33 -0.75 4.49 4.03 2duaA1 SER 61 HB2 -0.09 0.08 0.05 -0.04 3.95 3.95 2duaA1 SER 61 HB3 -0.11 0.04 0.07 -0.04 3.93 3.89 2duaA1 THR 62 H -0.09 0.08 -0.46 -0.55 8.28 7.27 2duaA1 THR 62 HA -0.07 0.09 0.30 -0.75 4.39 3.97 2duaA1 THR 62 HB -0.14 0.09 0.07 -0.04 4.32 4.30 2duaA1 THR 62 HG23 -0.26 0.01 -0.08 -0.04 1.22 0.85 2duaA1 HIS 63 H 0.05 0.32 -0.24 -0.55 8.41 8.00 2duaA1 HIS 63 HA -0.01 0.06 0.44 -0.75 4.63 4.37 2duaA1 HIS 63 HB2 0.03 -0.05 0.05 -0.04 3.26 3.26 2duaA1 HIS 63 HB3 0.09 0.09 0.13 -0.04 3.20 3.47 2duaA1 HIS 63 HD2 -0.03 -0.06 -0.07 -0.04 6.97 6.77 2duaA1 HIS 63 HE1 0.08 -0.12 -0.06 -0.04 7.75 7.60 2duaA1 LEU 64 H -0.02 0.64 -0.02 -0.55 8.37 8.42 2duaA1 LEU 64 HA -0.35 0.01 0.33 -0.75 4.35 3.59 2duaA1 LEU 64 HB2 -0.49 -0.02 0.02 -0.04 1.64 1.11 2duaA1 LEU 64 HB3 -0.22 -0.01 0.10 -0.04 1.64 1.46 2duaA1 LEU 64 HG -0.26 0.02 -0.33 -0.04 1.64 1.04 2duaA1 LEU 64 HD13 -0.78 0.03 -0.09 -0.04 0.93 0.05 2duaA1 LEU 64 HD23 -0.23 -0.00 -0.08 -0.04 0.89 0.54 2duaA1 GLU 65 H -0.11 0.66 -0.15 -0.55 8.60 8.45 2duaA1 GLU 65 HA -0.10 0.07 0.48 -0.75 4.29 3.98 2duaA1 GLU 65 HB2 -0.06 0.09 0.10 -0.04 2.09 2.18 2duaA1 GLU 65 HB3 -0.05 -0.02 0.03 -0.04 1.99 1.90 2duaA1 GLU 65 HG2 -0.09 0.06 0.07 -0.04 2.34 2.33 2duaA1 GLU 65 HG3 -0.06 -0.04 -0.00 -0.04 2.34 2.20 2duaA1 MET 66 H -0.09 0.41 -0.27 -0.55 8.47 7.96 2duaA1 MET 66 HA -0.04 0.02 0.54 -0.75 4.52 4.29 2duaA1 MET 66 HB2 -0.02 0.06 0.14 -0.04 2.15 2.29 2duaA1 MET 66 HB3 -0.14 0.11 0.15 -0.04 2.03 2.11 2duaA1 MET 66 HG2 -0.01 0.02 -0.05 -0.04 2.63 2.55 2duaA1 MET 66 HG3 -0.08 -0.04 -0.24 -0.04 2.56 2.15 2duaA1 MET 66 HE3 0.04 0.05 0.08 -0.04 2.10 2.23 2duaA1 MET 67 H -0.18 0.49 -0.18 -0.55 8.47 8.05 2duaA1 MET 67 HA -0.08 -0.05 0.35 -0.75 4.52 3.98 2duaA1 MET 67 HB2 -0.11 0.19 0.16 -0.04 2.15 2.35 2duaA1 MET 67 HB3 0.03 -0.03 -0.03 -0.04 2.03 1.96 2duaA1 MET 67 HG2 -0.38 0.27 0.00 -0.04 2.63 2.49 2duaA1 MET 67 HG3 0.27 -0.06 -0.03 -0.04 2.56 2.69 2duaA1 MET 67 HE3 -0.45 -0.01 -0.14 -0.04 2.10 1.46 2duaA1 ARG 68 H -0.10 0.46 -0.10 -0.55 8.46 8.16 2duaA1 ARG 68 HA -0.03 0.34 0.47 -0.75 4.34 4.37 2duaA1 ARG 68 HB2 -0.09 0.01 0.17 -0.04 1.90 1.95 2duaA1 ARG 68 HB3 -0.06 0.04 0.14 -0.04 1.80 1.88 2duaA1 ARG 68 HG2 -0.03 -0.01 -0.03 -0.04 1.67 1.56 2duaA1 ARG 68 HG3 -0.04 0.07 0.13 -0.04 1.67 1.78 2duaA1 ARG 68 HD2 -0.04 -0.03 -0.02 -0.04 3.22 3.08 2duaA1 ARG 68 HD3 -0.04 0.01 -0.00 -0.04 3.22 3.14 2duaA1 ALA 69 H -0.05 0.48 -0.17 -0.55 8.40 8.11 2duaA1 ALA 69 HA -0.02 0.06 0.46 -0.75 4.34 4.08 2duaA1 ALA 69 HB3 -0.02 -0.01 0.12 -0.04 1.41 1.45 2duaA1 ILE 70 H -0.03 0.61 -0.16 -0.55 8.25 8.12 2duaA1 ILE 70 HA -0.01 -0.07 0.48 -0.75 4.18 3.83 2duaA1 ILE 70 HB -0.02 0.13 0.10 -0.04 1.89 2.06 2duaA1 ILE 70 HG12 -0.03 -0.16 -0.30 -0.04 1.49 0.96 2duaA1 ILE 70 HG13 -0.04 0.21 -0.07 -0.04 1.21 1.27 2duaA1 ILE 70 HG23 0.01 -0.02 -0.20 -0.04 0.93 0.67 2duaA1 ILE 70 HD13 -0.04 -0.05 -0.25 -0.04 0.88 0.50 2duaA1 ALA 71 H 0.00 0.71 -0.06 -0.55 8.40 8.51 2duaA1 ALA 71 HA 0.03 -0.00 0.43 -0.75 4.34 4.04 2duaA1 ALA 71 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 2duaA1 SER 72 H 0.00 0.35 -0.35 -0.55 8.46 7.92 2duaA1 SER 72 HA 0.01 0.10 0.56 -0.75 4.49 4.40 2duaA1 SER 72 HB2 -0.00 -0.10 0.14 -0.04 3.95 3.95 2duaA1 SER 72 HB3 -0.00 0.04 0.10 -0.04 3.93 4.03 2duaA1 THR 73 H 0.01 0.28 -0.50 -0.55 8.28 7.52 2duaA1 THR 73 HA 0.01 0.12 0.85 -0.75 4.39 4.62 2duaA1 THR 73 HB 0.00 0.06 0.19 -0.04 4.32 4.53 2duaA1 THR 73 HG23 0.00 -0.05 -0.07 -0.04 1.22 1.06 2duaA1 VAL 74 H 0.02 0.37 0.10 -0.55 8.24 8.18 2duaA1 VAL 74 HA 0.03 0.14 0.85 -0.75 4.13 4.39 2duaA1 VAL 74 HB 0.05 -0.15 0.09 -0.04 2.12 2.07 2duaA1 VAL 74 HG13 0.03 -0.01 -0.20 -0.04 0.97 0.74 2duaA1 VAL 74 HG23 0.05 0.09 -0.09 -0.04 0.95 0.96 2duaA1 SER 75 H 0.04 0.07 0.17 -0.55 8.46 8.19 2duaA1 SER 75 HA 0.04 0.26 0.86 -0.75 4.49 4.90 2duaA1 SER 75 HB2 0.04 0.01 0.14 -0.04 3.95 4.09 2duaA1 SER 75 HB3 0.03 0.01 0.01 -0.04 3.93 3.93 2duaA1 ILE 76 H 0.06 -0.05 -0.05 -0.55 8.25 7.66 2duaA1 ILE 76 HA 0.10 0.21 0.73 -0.75 4.18 4.46 2duaA1 ILE 76 HB 0.13 0.35 0.12 -0.04 1.89 2.46 2duaA1 ILE 76 HG12 0.07 -0.18 0.03 -0.04 1.49 1.37 2duaA1 ILE 76 HG13 0.10 -0.03 -0.22 -0.04 1.21 1.01 2duaA1 ILE 76 HG23 0.07 -0.01 -0.04 -0.04 0.93 0.91 2duaA1 ILE 76 HD13 0.09 -0.01 -0.32 -0.04 0.88 0.60 2duaA1 PRO 77 HA 0.10 0.06 0.50 -0.51 4.44 4.60 2duaA1 PRO 77 HB2 0.18 -0.05 -0.05 -0.04 2.28 2.33 2duaA1 PRO 77 HB3 0.05 -0.01 0.02 -0.04 2.02 2.04 2duaA1 PRO 77 HG2 0.12 0.02 0.02 -0.04 2.03 2.14 2duaA1 PRO 77 HG3 0.09 0.08 0.16 -0.04 2.03 2.31 2duaA1 PRO 77 HD2 0.36 0.31 0.30 -0.04 3.68 4.61 2duaA1 PRO 77 HD3 0.17 0.14 0.30 -0.04 3.65 4.22 2duaA1 LEU 78 H 0.10 0.16 0.26 -0.55 8.37 8.34 2duaA1 LEU 78 HA 0.14 0.17 0.97 -0.75 4.35 4.88 2duaA1 LEU 78 HB2 0.08 0.11 -0.05 -0.04 1.64 1.74 2duaA1 LEU 78 HB3 0.10 0.04 0.16 -0.04 1.64 1.90 2duaA1 LEU 78 HG 0.12 -0.11 -0.48 -0.04 1.64 1.13 2duaA1 LEU 78 HD13 0.07 0.01 -0.18 -0.04 0.93 0.78 2duaA1 LEU 78 HD23 0.05 -0.00 -0.11 -0.04 0.89 0.79 2duaA1 ILE 79 H 0.22 0.80 0.29 -0.55 8.25 9.01 2duaA1 ILE 79 HA 0.11 0.16 0.77 -0.75 4.18 4.46 2duaA1 ILE 79 HB 0.43 -0.08 0.06 -0.04 1.89 2.27 2duaA1 ILE 79 HG12 0.06 0.06 -0.27 -0.04 1.49 1.30 2duaA1 ILE 79 HG13 0.21 0.05 -0.28 -0.04 1.21 1.15 2duaA1 ILE 79 HG23 0.25 -0.01 -0.38 -0.04 0.93 0.75 2duaA1 ILE 79 HD13 0.13 -0.00 -0.26 -0.04 0.88 0.70 2duaA1 ALA 80 H 0.13 0.87 0.24 -0.55 8.40 9.10 2duaA1 ALA 80 HA 0.07 0.04 0.83 -0.75 4.34 4.52 2duaA1 ALA 80 HB3 0.19 0.03 0.03 -0.04 1.41 1.62 2duaA1 ASP 81 H -0.18 0.47 0.21 -0.55 8.40 8.36 2duaA1 ASP 81 HA 0.02 0.10 0.71 -0.75 4.63 4.71 2duaA1 ASP 81 HB2 -1.42 -0.01 0.05 -0.04 2.71 1.28 2duaA1 ASP 81 HB3 -0.46 0.15 0.35 -0.04 2.70 2.70 2duaA1 ILE 82 H -0.11 0.71 0.31 -0.55 8.25 8.60 2duaA1 ILE 82 HA -0.28 0.25 1.06 -0.75 4.18 4.46 2duaA1 ILE 82 HB -0.21 -0.08 0.11 -0.04 1.89 1.67 2duaA1 ILE 82 HG12 -0.13 0.03 -0.10 -0.04 1.49 1.24 2duaA1 ILE 82 HG13 -0.16 0.02 -0.16 -0.04 1.21 0.86 2duaA1 ILE 82 HG23 -0.68 0.02 -0.22 -0.04 0.93 0.01 2duaA1 ILE 82 HD13 -0.07 0.01 -0.12 -0.04 0.88 0.66 2duaA1 ASP 83 H -0.20 0.03 -0.13 -0.55 8.40 7.55 2duaA1 ASP 83 HA -0.15 0.01 0.33 -0.75 4.63 4.06 2duaA1 ASP 83 HB2 -0.63 0.12 -0.11 -0.04 2.71 2.06 2duaA1 ASP 83 HB3 -0.29 -0.01 0.19 -0.04 2.70 2.55 2duaA1 THR 84 H -0.34 0.09 0.22 -0.55 8.28 7.70 2duaA1 THR 84 HA -0.03 0.24 0.99 -0.75 4.39 4.82 2duaA1 THR 84 HB 0.05 0.14 0.22 -0.04 4.32 4.69 2duaA1 THR 84 HG23 -0.00 -0.01 -0.13 -0.04 1.22 1.04 2duaA1 GLY 85 H -0.48 0.60 -0.08 -0.55 8.43 7.92 2duaA1 GLY 85 HA2 -0.15 0.04 0.22 -0.51 4.01 3.61 2duaA1 GLY 85 HA3 -0.06 0.17 0.56 -0.51 4.01 4.17 2duaA1 PHE 86 H -0.63 -0.03 -0.08 -0.55 8.34 7.05 2duaA1 PHE 86 HA -0.20 -0.02 0.25 -0.75 4.62 3.89 2duaA1 PHE 86 HB2 -0.00 0.22 -0.05 -0.04 3.15 3.28 2duaA1 PHE 86 HB3 -0.04 -0.02 0.18 -0.04 3.06 3.13 2duaA1 PHE 86 HD2 -0.07 0.08 -0.14 -0.04 7.28 7.10 2duaA1 PHE 86 HE2 -0.09 0.02 -0.05 -0.04 7.38 7.21 2duaA1 PHE 86 HZ -0.13 0.02 -0.01 -0.04 7.32 7.15 2duaA1 GLY 87 H 0.02 0.27 -0.35 -0.55 8.43 7.82 2duaA1 GLY 87 HA2 0.17 0.04 0.23 -0.51 4.01 3.93 2duaA1 GLY 87 HA3 0.12 0.09 0.74 -0.51 4.01 4.46 2duaA1 ASN 88 H 0.09 0.04 0.13 -0.55 8.53 8.24 2duaA1 ASN 88 HA 0.06 0.28 0.74 -0.75 4.76 5.08 2duaA1 ASN 88 HB2 0.05 -0.07 0.22 -0.04 2.88 3.04 2duaA1 ASN 88 HB3 0.06 0.10 0.09 -0.04 2.79 3.01 2duaA1 ASN 88 HD21 0.05 0.05 0.04 -0.04 7.03 7.12 2duaA1 ASN 88 HD22 0.04 0.08 0.05 -0.04 7.74 7.87 2duaA1 ALA 89 H 0.03 0.18 0.13 -0.55 8.40 8.19 2duaA1 ALA 89 HA 0.01 0.12 0.34 -0.75 4.34 4.06 2duaA1 ALA 89 HB3 -0.00 0.04 -0.03 -0.04 1.41 1.38 2duaA1 VAL 90 H 0.06 0.03 -0.20 -0.55 8.24 7.59 2duaA1 VAL 90 HA 0.12 0.15 0.52 -0.75 4.13 4.16 2duaA1 VAL 90 HB 0.09 -0.08 0.05 -0.04 2.12 2.14 2duaA1 VAL 90 HG13 0.20 0.03 -0.09 -0.04 0.97 1.07 2duaA1 VAL 90 HG23 0.05 0.01 0.03 -0.04 0.95 1.00 2duaA1 ASN 91 H 0.11 0.00 -0.18 -0.55 8.53 7.92 2duaA1 ASN 91 HA 0.18 0.03 0.37 -0.75 4.76 4.59 2duaA1 ASN 91 HB2 0.12 0.05 -0.15 -0.04 2.88 2.85 2duaA1 ASN 91 HB3 0.16 0.12 -0.13 -0.04 2.79 2.90 2duaA1 ASN 91 HD21 0.05 -0.03 0.05 -0.04 7.03 7.06 2duaA1 ASN 91 HD22 0.07 0.02 0.04 -0.04 7.74 7.83 2duaA1 VAL 92 H 0.10 0.47 -0.23 -0.55 8.24 8.02 2duaA1 VAL 92 HA 0.10 0.02 0.36 -0.75 4.13 3.86 2duaA1 VAL 92 HB 0.03 0.08 0.09 -0.04 2.12 2.28 2duaA1 VAL 92 HG13 -0.01 0.03 -0.17 -0.04 0.97 0.78 2duaA1 VAL 92 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.82 2duaA1 HIS 93 H 0.18 0.43 -0.28 -0.55 8.41 8.20 2duaA1 HIS 93 HA -0.04 0.09 0.37 -0.75 4.63 4.29 2duaA1 HIS 93 HB2 -0.03 0.06 0.18 -0.04 3.26 3.43 2duaA1 HIS 93 HB3 -0.08 0.07 0.13 -0.04 3.20 3.28 2duaA1 HIS 93 HD2 -0.56 -0.04 -0.15 -0.04 6.97 6.18 2duaA1 HIS 93 HE1 -0.08 0.05 -0.09 -0.04 7.75 7.58 2duaA1 TYR 94 H 0.29 0.36 -0.21 -0.55 8.29 8.18 2duaA1 TYR 94 HA 0.01 0.12 0.64 -0.75 4.56 4.58 2duaA1 TYR 94 HB2 0.06 0.06 0.10 -0.04 3.06 3.24 2duaA1 TYR 94 HB3 0.03 -0.06 0.00 -0.04 2.98 2.91 2duaA1 TYR 94 HD2 0.06 0.14 0.01 -0.04 7.15 7.32 2duaA1 TYR 94 HE2 0.04 -0.04 -0.02 -0.04 6.85 6.79 2duaA1 VAL 95 H 0.15 0.41 -0.18 -0.55 8.24 8.07 2duaA1 VAL 95 HA 0.14 0.04 0.66 -0.75 4.13 4.21 2duaA1 VAL 95 HB 0.20 0.23 0.11 -0.04 2.12 2.63 2duaA1 VAL 95 HG13 0.39 -0.04 -0.19 -0.04 0.97 1.09 2duaA1 VAL 95 HG23 0.16 -0.03 -0.06 -0.04 0.95 0.98 2duaA1 VAL 96 H 0.05 0.66 0.01 -0.55 8.24 8.41 2duaA1 VAL 96 HA 0.14 -0.08 0.24 -0.75 4.13 3.68 2duaA1 VAL 96 HB -0.08 0.18 0.08 -0.04 2.12 2.26 2duaA1 VAL 96 HG13 -0.07 0.01 -0.19 -0.04 0.97 0.69 2duaA1 VAL 96 HG23 0.05 -0.01 0.01 -0.04 0.95 0.96 2duaA1 PRO 97 HA -0.18 0.02 0.35 -0.51 4.44 4.12 2duaA1 PRO 97 HB2 -0.08 0.02 -0.04 -0.04 2.28 2.14 2duaA1 PRO 97 HB3 -0.12 0.02 0.07 -0.04 2.02 1.94 2duaA1 PRO 97 HG2 -0.23 0.10 0.09 -0.04 2.03 1.94 2duaA1 PRO 97 HG3 -0.23 0.21 0.03 -0.04 2.03 2.00 2duaA1 PRO 97 HD2 -0.07 0.05 -0.62 -0.04 3.68 3.00 2duaA1 PRO 97 HD3 -0.16 0.13 -0.01 -0.04 3.65 3.57 2duaA1 GLN 98 H 0.01 0.35 -0.47 -0.55 8.47 7.82 2duaA1 GLN 98 HA -0.06 0.06 0.45 -0.75 4.36 4.05 2duaA1 GLN 98 HB2 -0.02 0.15 0.12 -0.04 2.15 2.36 2duaA1 GLN 98 HB3 -0.14 -0.09 -0.01 -0.04 2.02 1.74 2duaA1 GLN 98 HG2 -0.04 -0.04 0.01 -0.04 2.40 2.29 2duaA1 GLN 98 HG3 0.00 0.15 0.06 -0.04 2.39 2.57 2duaA1 GLN 98 HE21 0.01 -0.14 -0.05 -0.04 6.97 6.75 2duaA1 GLN 98 HE22 0.07 0.60 0.08 -0.04 7.69 8.41 2duaA1 TYR 99 H 0.22 0.48 -0.08 -0.55 8.29 8.36 2duaA1 TYR 99 HA 0.04 0.02 0.56 -0.75 4.56 4.43 2duaA1 TYR 99 HB2 0.11 0.14 0.09 -0.04 3.06 3.36 2duaA1 TYR 99 HB3 0.20 -0.03 -0.09 -0.04 2.98 3.01 2duaA1 TYR 99 HD2 0.11 0.14 -0.06 -0.04 7.15 7.30 2duaA1 TYR 99 HE2 0.17 -0.02 -0.11 -0.04 6.85 6.85 2duaA1 GLU 100 H -0.05 0.58 -0.10 -0.55 8.60 8.48 2duaA1 GLU 100 HA 0.06 0.18 0.49 -0.75 4.29 4.26 2duaA1 GLU 100 HB2 -0.90 0.02 0.04 -0.04 2.09 1.21 2duaA1 GLU 100 HB3 -0.28 0.09 0.11 -0.04 1.99 1.87 2duaA1 GLU 100 HG2 -0.13 0.02 -0.15 -0.04 2.34 2.03 2duaA1 GLU 100 HG3 -0.20 0.06 0.06 -0.04 2.34 2.22 2duaA1 ALA 101 H -0.07 0.59 -0.16 -0.55 8.40 8.22 2duaA1 ALA 101 HA -0.04 0.03 0.47 -0.75 4.34 4.05 2duaA1 ALA 101 HB3 -0.05 -0.01 0.11 -0.04 1.41 1.42 2duaA1 ALA 102 H -0.04 0.29 -0.45 -0.55 8.40 7.65 2duaA1 ALA 102 HA -0.04 0.04 0.50 -0.75 4.34 4.08 2duaA1 ALA 102 HB3 -0.10 -0.03 0.10 -0.04 1.41 1.34 2duaA1 GLY 103 H 0.04 0.40 -0.56 -0.55 8.43 7.77 2duaA1 GLY 103 HA2 0.06 -0.00 0.25 -0.51 4.01 3.81 2duaA1 GLY 103 HA3 0.04 0.18 0.79 -0.51 4.01 4.51 2duaA1 ALA 104 H 0.16 0.32 -0.05 -0.55 8.40 8.28 2duaA1 ALA 104 HA 0.14 -0.00 0.61 -0.75 4.34 4.33 2duaA1 ALA 104 HB3 0.29 -0.01 -0.00 -0.04 1.41 1.65 2duaA1 SER 105 H 0.08 0.48 0.40 -0.55 8.46 8.87 2duaA1 SER 105 HA 0.13 0.15 0.81 -0.75 4.49 4.83 2duaA1 SER 105 HB2 0.01 -0.01 0.05 -0.04 3.95 3.96 2duaA1 SER 105 HB3 -0.04 0.01 0.03 -0.04 3.93 3.89 2duaA1 ALA 106 H -0.07 0.28 0.20 -0.55 8.40 8.26 2duaA1 ALA 106 HA -0.92 0.25 0.61 -0.75 4.34 3.52 2duaA1 ALA 106 HB3 -0.17 0.01 -0.07 -0.04 1.41 1.14 2duaA1 ILE 107 H -0.24 0.61 0.34 -0.55 8.25 8.41 2duaA1 ILE 107 HA 0.03 0.23 0.95 -0.75 4.18 4.64 2duaA1 ILE 107 HB -0.03 -0.05 -0.02 -0.04 1.89 1.76 2duaA1 ILE 107 HG12 0.24 0.03 -0.10 -0.04 1.49 1.63 2duaA1 ILE 107 HG13 0.07 0.10 0.07 -0.04 1.21 1.41 2duaA1 ILE 107 HG23 0.14 -0.01 -0.17 -0.04 0.93 0.85 2duaA1 ILE 107 HD13 0.03 -0.02 -0.22 -0.04 0.88 0.62 2duaA1 VAL 108 H 0.08 0.55 0.32 -0.55 8.24 8.64 2duaA1 VAL 108 HA 0.04 0.35 0.86 -0.75 4.13 4.62 2duaA1 VAL 108 HB 0.40 -0.13 0.06 -0.04 2.12 2.41 2duaA1 VAL 108 HG13 0.06 -0.02 -0.25 -0.04 0.97 0.73 2duaA1 VAL 108 HG23 0.08 0.01 -0.30 -0.04 0.95 0.70 2duaA1 MET 109 H 0.06 0.62 0.27 -0.55 8.47 8.87 2duaA1 MET 109 HA -0.01 0.28 0.82 -0.75 4.52 4.85 2duaA1 MET 109 HB2 -0.01 -0.03 -0.20 -0.04 2.15 1.86 2duaA1 MET 109 HB3 0.08 0.01 0.00 -0.04 2.03 2.08 2duaA1 MET 109 HG2 0.24 0.07 -0.23 -0.04 2.63 2.67 2duaA1 MET 109 HG3 -0.02 -0.03 -0.25 -0.04 2.56 2.22 2duaA1 MET 109 HE3 -0.29 0.02 -0.27 -0.04 2.10 1.52 2duaA1 GLU 110 H 0.00 0.61 0.25 -0.55 8.60 8.92 2duaA1 GLU 110 HA -0.13 0.28 1.07 -0.75 4.29 4.75 2duaA1 GLU 110 HB2 -0.10 -0.05 0.03 -0.04 2.09 1.92 2duaA1 GLU 110 HB3 -0.05 -0.04 -0.08 -0.04 1.99 1.78 2duaA1 GLU 110 HG2 -0.06 0.14 -0.24 -0.04 2.34 2.15 2duaA1 GLU 110 HG3 -0.07 -0.12 -0.20 -0.04 2.34 1.91 2duaA1 ASP 111 H -0.42 0.26 0.25 -0.55 8.40 7.94 2duaA1 ASP 111 HA -0.76 0.28 0.64 -0.75 4.63 4.04 2duaA1 ASP 111 HB2 -0.42 0.01 0.20 -0.04 2.71 2.46 2duaA1 ASP 111 HB3 -1.72 0.06 0.06 -0.04 2.70 1.06 2duaA1 LYS 112 H -0.12 0.03 -0.42 -0.55 8.42 7.36 2duaA1 LYS 112 HA -0.04 0.12 0.68 -0.75 4.32 4.33 2duaA1 LYS 112 HB2 -0.01 -0.08 -0.02 -0.04 1.87 1.72 2duaA1 LYS 112 HB3 0.01 0.21 0.05 -0.04 1.79 2.02 2duaA1 LYS 112 HG2 -0.03 0.03 -0.04 -0.04 1.46 1.38 2duaA1 LYS 112 HG3 -0.05 -0.16 -0.05 -0.04 1.46 1.15 2duaA1 LYS 112 HD2 0.00 0.11 -0.01 -0.04 1.69 1.75 2duaA1 LYS 112 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.55 2duaA1 LYS 112 HE2 -0.03 -0.09 -0.06 -0.04 2.99 2.77 2duaA1 LYS 112 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.93 2duaA1 THR 113 H 0.01 0.57 0.21 -0.55 8.28 8.53 2duaA1 THR 113 HA 0.06 0.02 0.46 -0.75 4.39 4.17 2duaA1 THR 113 HB 0.01 -0.01 -0.07 -0.04 4.32 4.21 2duaA1 THR 113 HG23 0.02 0.01 -0.41 -0.04 1.22 0.80 2duaA1 PHE 114 H 0.11 0.28 0.12 -0.55 8.34 8.29 2duaA1 PHE 114 HA -0.00 0.06 0.66 -0.75 4.62 4.58 2duaA1 PHE 114 HB2 -0.02 -0.02 -0.09 -0.04 3.15 2.97 2duaA1 PHE 114 HB3 -0.00 0.00 0.04 -0.04 3.06 3.06 2duaA1 PHE 114 HD2 0.00 -0.02 -0.09 -0.04 7.28 7.13 2duaA1 PHE 114 HE2 0.02 0.04 -0.06 -0.04 7.38 7.34 2duaA1 PHE 114 HZ 0.03 0.08 -0.00 -0.04 7.32 7.38 2duaA1 PRO 115 HA -0.69 0.01 0.33 -0.51 4.44 3.58 2duaA1 PRO 115 HB2 -0.39 0.10 0.04 -0.04 2.28 1.99 2duaA1 PRO 115 HB3 -1.45 0.00 0.07 -0.04 2.02 0.60 2duaA1 PRO 115 HG2 -0.28 0.10 -0.08 -0.04 2.03 1.73 2duaA1 PRO 115 HG3 -0.37 0.01 0.03 -0.04 2.03 1.66 2duaA1 PRO 115 HD2 -0.29 0.10 0.41 -0.04 3.68 3.86 2duaA1 PRO 115 HD3 -0.70 0.05 -0.02 -0.04 3.65 2.95 2duaA1 LYS 116 H -0.06 0.05 0.08 -0.55 8.42 7.93 2duaA1 LYS 116 HA -0.03 0.06 0.35 -0.75 4.32 3.95 2duaA1 LYS 116 HB2 0.02 -0.04 0.11 -0.04 1.87 1.91 2duaA1 LYS 116 HB3 -0.01 -0.03 0.07 -0.04 1.79 1.79 2duaA1 LYS 116 HG2 -0.01 0.36 -0.01 -0.04 1.46 1.76 2duaA1 LYS 116 HG3 0.00 -0.07 0.04 -0.04 1.46 1.39 2duaA1 LYS 116 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.56 2duaA1 LYS 116 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 2duaA1 LYS 116 HE2 0.02 -0.03 0.00 -0.04 2.99 2.95 2duaA1 LYS 116 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.94 2duaA1 ASP 117 H -0.03 0.08 0.09 -0.55 8.40 7.99 2duaA1 ASP 117 HA -0.04 0.20 0.71 -0.75 4.63 4.73 2duaA1 ASP 117 HB2 -0.03 0.12 0.10 -0.04 2.71 2.86 2duaA1 ASP 117 HB3 -0.02 -0.06 0.22 -0.04 2.70 2.80 2duaA1 THR 118 H -0.02 0.16 0.06 -0.55 8.28 7.93 2duaA1 THR 118 HA -0.01 0.18 0.45 -0.75 4.39 4.26 2duaA1 THR 118 HB -0.01 0.01 0.08 -0.04 4.32 4.36 2duaA1 THR 118 HG23 -0.01 0.01 0.02 -0.04 1.22 1.20 2duaA1 GLN 126 HA 0.00 -0.06 0.23 -0.75 4.36 3.78 2duaA1 GLN 126 HB2 0.01 -0.03 0.06 -0.04 2.15 2.16 2duaA1 GLN 126 HB3 0.01 0.29 -0.01 -0.04 2.02 2.27 2duaA1 GLN 126 HG2 0.01 0.00 0.02 -0.04 2.40 2.40 2duaA1 GLN 126 HG3 0.01 -0.22 0.13 -0.04 2.39 2.27 2duaA1 GLN 126 HE21 0.01 0.04 0.04 -0.04 6.97 7.02 2duaA1 GLN 126 HE22 0.01 -0.06 0.08 -0.04 7.69 7.68 2duaA1 GLU 127 H 0.00 0.08 0.11 -0.55 8.60 8.24 2duaA1 GLU 127 HA 0.00 0.07 0.40 -0.75 4.29 4.01 2duaA1 GLU 127 HB2 -0.00 -0.05 0.11 -0.04 2.09 2.11 2duaA1 GLU 127 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.96 2duaA1 GLU 127 HG2 0.00 -0.03 0.10 -0.04 2.34 2.37 2duaA1 GLU 127 HG3 0.00 0.09 0.07 -0.04 2.34 2.46 2duaA1 LEU 128 H 0.01 0.03 -0.10 -0.55 8.37 7.76 2duaA1 LEU 128 HA -0.01 0.14 0.95 -0.75 4.35 4.67 2duaA1 LEU 128 HB2 0.01 -0.02 -0.05 -0.04 1.64 1.54 2duaA1 LEU 128 HB3 -0.02 0.14 0.09 -0.04 1.64 1.81 2duaA1 LEU 128 HG -0.01 -0.03 -0.12 -0.04 1.64 1.45 2duaA1 LEU 128 HD13 -0.01 -0.04 -0.15 -0.04 0.93 0.69 2duaA1 LEU 128 HD23 -0.04 0.02 -0.39 -0.04 0.89 0.44 2duaA1 VAL 129 H 0.00 0.55 0.14 -0.55 8.24 8.38 2duaA1 VAL 129 HA 0.05 0.13 0.57 -0.75 4.13 4.13 2duaA1 VAL 129 HB 0.10 -0.09 0.07 -0.04 2.12 2.16 2duaA1 VAL 129 HG13 0.08 0.04 -0.20 -0.04 0.97 0.85 2duaA1 VAL 129 HG23 0.16 0.06 -0.10 -0.04 0.95 1.03 2duaA1 ARG 130 H 0.07 0.13 0.14 -0.55 8.46 8.24 2duaA1 ARG 130 HA 0.07 0.10 0.41 -0.75 4.34 4.17 2duaA1 ARG 130 HB2 0.07 -0.08 0.13 -0.04 1.90 1.98 2duaA1 ARG 130 HB3 0.07 -0.08 0.08 -0.04 1.80 1.83 2duaA1 ARG 130 HG2 0.04 0.05 0.08 -0.04 1.67 1.80 2duaA1 ARG 130 HG3 0.04 0.07 0.11 -0.04 1.67 1.85 2duaA1 ARG 130 HD2 0.04 -0.02 0.04 -0.04 3.22 3.24 2duaA1 ARG 130 HD3 0.03 0.08 0.04 -0.04 3.22 3.33 2duaA1 ILE 131 H 0.10 0.18 0.18 -0.55 8.25 8.15 2duaA1 ILE 131 HA 0.29 0.12 0.37 -0.75 4.18 4.20 2duaA1 ILE 131 HB 0.09 -0.03 0.14 -0.04 1.89 2.05 2duaA1 ILE 131 HG12 0.10 0.01 0.06 -0.04 1.49 1.61 2duaA1 ILE 131 HG13 0.07 -0.02 0.10 -0.04 1.21 1.32 2duaA1 ILE 131 HG23 0.14 0.03 -0.12 -0.04 0.93 0.93 2duaA1 ILE 131 HD13 0.02 0.03 -0.04 -0.04 0.88 0.84 2duaA1 GLU 132 H 0.10 0.08 -0.11 -0.55 8.60 8.12 2duaA1 GLU 132 HA 0.11 0.14 0.40 -0.75 4.29 4.19 2duaA1 GLU 132 HB2 0.06 0.00 -0.05 -0.04 2.09 2.06 2duaA1 GLU 132 HB3 0.06 0.09 0.03 -0.04 1.99 2.13 2duaA1 GLU 132 HG2 0.05 0.09 0.02 -0.04 2.34 2.45 2duaA1 GLU 132 HG3 0.07 0.02 0.02 -0.04 2.34 2.41 2duaA1 GLU 133 H 0.10 0.05 -0.34 -0.55 8.60 7.86 2duaA1 GLU 133 HA 0.05 0.07 0.39 -0.75 4.29 4.05 2duaA1 GLU 133 HB2 0.07 -0.04 0.11 -0.04 2.09 2.19 2duaA1 GLU 133 HB3 0.11 0.11 0.07 -0.04 1.99 2.24 2duaA1 GLU 133 HG2 0.07 0.01 -0.17 -0.04 2.34 2.21 2duaA1 GLU 133 HG3 0.05 -0.03 0.08 -0.04 2.34 2.40 2duaA1 PHE 134 H 0.24 0.52 -0.20 -0.55 8.34 8.34 2duaA1 PHE 134 HA -0.08 0.03 0.36 -0.75 4.62 4.18 2duaA1 PHE 134 HB2 -0.04 0.05 0.02 -0.04 3.15 3.14 2duaA1 PHE 134 HB3 -0.14 0.07 0.01 -0.04 3.06 2.95 2duaA1 PHE 134 HD2 -1.09 0.02 -0.11 -0.04 7.28 6.06 2duaA1 PHE 134 HE2 -0.33 0.10 -0.16 -0.04 7.38 6.95 2duaA1 PHE 134 HZ -0.17 0.11 -0.43 -0.04 7.32 6.79 2duaA1 GLN 135 H 0.19 0.55 -0.07 -0.55 8.47 8.59 2duaA1 GLN 135 HA 0.04 0.04 0.52 -0.75 4.36 4.21 2duaA1 GLN 135 HB2 0.10 0.06 0.13 -0.04 2.15 2.39 2duaA1 GLN 135 HB3 0.08 0.03 -0.02 -0.04 2.02 2.07 2duaA1 GLN 135 HG2 0.29 0.12 -0.11 -0.04 2.40 2.65 2duaA1 GLN 135 HG3 0.31 0.14 0.00 -0.04 2.39 2.80 2duaA1 GLN 135 HE21 0.08 -0.04 0.00 -0.04 6.97 6.97 2duaA1 GLN 135 HE22 0.13 0.35 0.11 -0.04 7.69 8.24 2duaA1 GLY 136 H -0.00 0.48 -0.30 -0.55 8.43 8.05 2duaA1 GLY 136 HA2 -0.02 0.05 0.47 -0.51 4.01 3.99 2duaA1 GLY 136 HA3 -0.02 0.02 0.31 -0.51 4.01 3.81 2duaA1 LYS 137 H -0.20 0.36 -0.10 -0.55 8.42 7.93 2duaA1 LYS 137 HA -0.12 -0.03 0.56 -0.75 4.32 3.98 2duaA1 LYS 137 HB2 -0.67 0.10 0.13 -0.04 1.87 1.39 2duaA1 LYS 137 HB3 -0.33 0.00 -0.05 -0.04 1.79 1.38 2duaA1 LYS 137 HG2 -0.06 -0.11 -0.15 -0.04 1.46 1.10 2duaA1 LYS 137 HG3 -0.08 0.03 0.03 -0.04 1.46 1.40 2duaA1 LYS 137 HD2 0.05 -0.11 -0.01 -0.04 1.69 1.58 2duaA1 LYS 137 HD3 0.06 -0.03 -0.07 -0.04 1.68 1.60 2duaA1 LYS 137 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 2duaA1 LYS 137 HE3 0.00 -0.05 -0.06 -0.04 2.99 2.84 2duaA1 ILE 138 H -0.44 0.63 -0.10 -0.55 8.25 7.79 2duaA1 ILE 138 HA -0.22 -0.02 0.37 -0.75 4.18 3.55 2duaA1 ILE 138 HB -0.16 0.12 0.16 -0.04 1.89 1.98 2duaA1 ILE 138 HG12 -1.02 0.07 -0.01 -0.04 1.49 0.49 2duaA1 ILE 138 HG13 -0.24 -0.07 -0.04 -0.04 1.21 0.81 2duaA1 ILE 138 HG23 -0.01 0.07 -0.31 -0.04 0.93 0.64 2duaA1 ILE 138 HD13 -0.13 -0.02 -0.13 -0.04 0.88 0.56 2duaA1 ALA 139 H -0.08 0.52 -0.07 -0.55 8.40 8.22 2duaA1 ALA 139 HA -0.00 0.19 0.46 -0.75 4.34 4.24 2duaA1 ALA 139 HB3 -0.01 -0.00 0.13 -0.04 1.41 1.49 2duaA1 ALA 140 H -0.04 0.50 -0.26 -0.55 8.40 8.05 2duaA1 ALA 140 HA 0.08 0.02 0.46 -0.75 4.34 4.15 2duaA1 ALA 140 HB3 0.05 -0.00 0.13 -0.04 1.41 1.55 2duaA1 ALA 141 H -0.04 0.47 -0.27 -0.55 8.40 8.01 2duaA1 ALA 141 HA -0.01 -0.01 0.29 -0.75 4.34 3.85 2duaA1 ALA 141 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 2duaA1 THR 142 H 0.01 0.65 -0.02 -0.55 8.28 8.36 2duaA1 THR 142 HA 0.06 0.01 0.37 -0.75 4.39 4.08 2duaA1 THR 142 HB 0.04 -0.01 0.07 -0.04 4.32 4.38 2duaA1 THR 142 HG23 0.04 0.03 -0.02 -0.04 1.22 1.23 2duaA1 ALA 143 H 0.02 0.41 -0.37 -0.55 8.40 7.92 2duaA1 ALA 143 HA 0.02 0.04 0.52 -0.75 4.34 4.17 2duaA1 ALA 143 HB3 0.07 -0.03 0.10 -0.04 1.41 1.52 2duaA1 ALA 144 H -0.05 0.46 -0.13 -0.55 8.40 8.12 2duaA1 ALA 144 HA -0.22 0.02 0.44 -0.75 4.34 3.82 2duaA1 ALA 144 HB3 -0.47 -0.04 0.13 -0.04 1.41 0.99 2duaA1 ARG 145 H -0.07 0.31 -0.35 -0.55 8.46 7.81 2duaA1 ARG 145 HA -0.26 -0.09 0.39 -0.75 4.34 3.63 2duaA1 ARG 145 HB2 -0.18 -0.14 -0.04 -0.04 1.90 1.50 2duaA1 ARG 145 HB3 -0.02 0.03 -0.04 -0.04 1.80 1.73 2duaA1 ARG 145 HG2 0.03 0.30 -0.04 -0.04 1.67 1.91 2duaA1 ARG 145 HG3 0.02 -0.08 -0.57 -0.04 1.67 1.00 2duaA1 ARG 145 HD2 0.19 0.11 -0.10 -0.04 3.22 3.38 2duaA1 ARG 145 HD3 0.31 -0.10 -0.15 -0.04 3.22 3.23 2duaA1 ALA 146 H -0.17 -0.02 0.14 -0.55 8.40 7.80 2duaA1 ALA 146 HA -0.05 0.22 0.69 -0.75 4.34 4.44 2duaA1 ALA 146 HB3 -0.07 -0.02 0.10 -0.04 1.41 1.38 2duaA1 ASP 147 H -0.05 0.04 0.09 -0.55 8.40 7.93 2duaA1 ASP 147 HA 0.02 0.14 0.65 -0.75 4.63 4.68 2duaA1 ASP 147 HB2 0.02 0.06 0.08 -0.04 2.71 2.84 2duaA1 ASP 147 HB3 0.08 0.01 0.19 -0.04 2.70 2.93 2duaA1 ARG 148 H 0.03 0.19 0.15 -0.55 8.46 8.28 2duaA1 ARG 148 HA 0.06 0.18 0.25 -0.75 4.34 4.08 2duaA1 ARG 148 HB2 0.03 0.00 -0.02 -0.04 1.90 1.87 2duaA1 ARG 148 HB3 0.03 0.08 0.10 -0.04 1.80 1.96 2duaA1 ARG 148 HG2 0.02 -0.15 0.20 -0.04 1.67 1.70 2duaA1 ARG 148 HG3 0.02 -0.02 0.05 -0.04 1.67 1.68 2duaA1 ARG 148 HD2 0.01 -0.03 0.07 -0.04 3.22 3.24 2duaA1 ARG 148 HD3 0.02 -0.01 0.04 -0.04 3.22 3.22 2duaA1 ASP 149 H 0.06 -0.09 -0.48 -0.55 8.40 7.34 2duaA1 ASP 149 HA 0.03 0.15 0.42 -0.75 4.63 4.47 2duaA1 ASP 149 HB2 0.06 -0.10 -0.08 -0.04 2.71 2.55 2duaA1 ASP 149 HB3 0.03 0.04 -0.22 -0.04 2.70 2.50 2duaA1 PHE 150 H 0.21 0.37 -0.26 -0.55 8.34 8.12 2duaA1 PHE 150 HA 0.01 0.05 0.41 -0.75 4.62 4.33 2duaA1 PHE 150 HB2 0.01 -0.14 0.12 -0.04 3.15 3.10 2duaA1 PHE 150 HB3 0.00 0.11 0.02 -0.04 3.06 3.15 2duaA1 PHE 150 HD2 0.02 0.05 -0.19 -0.04 7.28 7.11 2duaA1 PHE 150 HE2 0.04 0.05 -0.31 -0.04 7.38 7.12 2duaA1 PHE 150 HZ 0.06 -0.09 -0.31 -0.04 7.32 6.94 2duaA1 VAL 151 H -0.63 0.57 0.38 -0.55 8.24 8.02 2duaA1 VAL 151 HA -0.11 0.24 0.89 -0.75 4.13 4.40 2duaA1 VAL 151 HB -0.24 -0.06 0.13 -0.04 2.12 1.90 2duaA1 VAL 151 HG13 -0.11 -0.03 -0.27 -0.04 0.97 0.51 2duaA1 VAL 151 HG23 -0.11 0.07 -0.06 -0.04 0.95 0.80 2duaA1 VAL 152 H -0.04 0.27 0.18 -0.55 8.24 8.10 2duaA1 VAL 152 HA -0.05 0.10 0.91 -0.75 4.13 4.33 2duaA1 VAL 152 HB 0.03 0.07 0.13 -0.04 2.12 2.31 2duaA1 VAL 152 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.73 2duaA1 VAL 152 HG23 0.14 0.03 -0.25 -0.04 0.95 0.82 2duaA1 ILE 153 H -0.03 0.66 0.28 -0.55 8.25 8.61 2duaA1 ILE 153 HA -0.01 0.21 0.96 -0.75 4.18 4.59 2duaA1 ILE 153 HB -0.02 -0.03 0.13 -0.04 1.89 1.93 2duaA1 ILE 153 HG12 -0.07 0.06 -0.28 -0.04 1.49 1.17 2duaA1 ILE 153 HG13 -0.08 0.01 -0.38 -0.04 1.21 0.72 2duaA1 ILE 153 HG23 -0.06 -0.03 -0.38 -0.04 0.93 0.41 2duaA1 ILE 153 HD13 -0.07 -0.02 -0.26 -0.04 0.88 0.49 2duaA1 ALA 154 H 0.05 0.59 0.29 -0.55 8.40 8.79 2duaA1 ALA 154 HA 0.15 0.21 0.91 -0.75 4.34 4.86 2duaA1 ALA 154 HB3 0.25 0.01 0.04 -0.04 1.41 1.66 2duaA1 ARG 155 H 0.05 0.78 0.32 -0.55 8.46 9.06 2duaA1 ARG 155 HA -0.06 0.25 0.90 -0.75 4.34 4.68 2duaA1 ARG 155 HB2 -0.04 -0.01 -0.14 -0.04 1.90 1.67 2duaA1 ARG 155 HB3 -0.04 -0.04 -0.09 -0.04 1.80 1.58 2duaA1 ARG 155 HG2 -0.08 -0.14 -0.39 -0.04 1.67 1.02 2duaA1 ARG 155 HG3 -0.10 0.14 -0.16 -0.04 1.67 1.51 2duaA1 ARG 155 HD2 -0.08 0.02 -0.17 -0.04 3.22 2.95 2duaA1 ARG 155 HD3 -0.05 -0.05 -0.16 -0.04 3.22 2.92 2duaA1 VAL 156 H -0.09 0.76 0.36 -0.55 8.24 8.72 2duaA1 VAL 156 HA -0.00 0.06 0.74 -0.75 4.13 4.17 2duaA1 VAL 156 HB -0.18 0.06 0.23 -0.04 2.12 2.19 2duaA1 VAL 156 HG13 -0.07 -0.03 0.03 -0.04 0.97 0.87 2duaA1 VAL 156 HG23 0.04 0.05 -0.09 -0.04 0.95 0.92 2duaA1 GLU 157 H -0.08 0.22 0.15 -0.55 8.60 8.34 2duaA1 GLU 157 HA -0.04 0.21 0.86 -0.75 4.29 4.57 2duaA1 GLU 157 HB2 -0.06 0.05 -0.02 -0.04 2.09 2.02 2duaA1 GLU 157 HB3 -0.03 0.01 0.10 -0.04 1.99 2.04 2duaA1 GLU 157 HG2 -0.08 -0.00 -0.28 -0.04 2.34 1.94 2duaA1 GLU 157 HG3 -0.06 0.03 -0.08 -0.04 2.34 2.20 2duaA1 ALA 158 H -0.05 0.14 -0.24 -0.55 8.40 7.71 2duaA1 ALA 158 HA -0.02 0.13 0.32 -0.75 4.34 4.01 2duaA1 ALA 158 HB3 -0.01 0.04 -0.05 -0.04 1.41 1.35 2duaA1 LEU 159 H -0.07 0.19 -0.18 -0.55 8.37 7.76 2duaA1 LEU 159 HA -0.01 -0.00 0.46 -0.75 4.35 4.04 2duaA1 LEU 159 HB2 -0.09 0.29 0.18 -0.04 1.64 1.98 2duaA1 LEU 159 HB3 -0.05 -0.06 0.03 -0.04 1.64 1.52 2duaA1 LEU 159 HG -0.11 -0.06 -0.01 -0.04 1.64 1.42 2duaA1 LEU 159 HD13 -0.14 0.02 -0.13 -0.04 0.93 0.64 2duaA1 LEU 159 HD23 0.04 -0.01 -0.18 -0.04 0.89 0.70 2duaA1 ILE 160 H -0.04 0.15 -0.16 -0.55 8.25 7.64 2duaA1 ILE 160 HA -0.03 -0.01 0.35 -0.75 4.18 3.74 2duaA1 ILE 160 HB -0.00 0.15 0.08 -0.04 1.89 2.07 2duaA1 ILE 160 HG12 -0.01 0.02 -0.02 -0.04 1.49 1.45 2duaA1 ILE 160 HG13 0.09 0.02 -0.08 -0.04 1.21 1.20 2duaA1 ILE 160 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 2duaA1 ILE 160 HD13 -0.09 -0.04 -0.29 -0.04 0.88 0.42 2duaA1 ALA 161 H -0.02 0.35 -0.27 -0.55 8.40 7.91 2duaA1 ALA 161 HA -0.01 0.10 0.38 -0.75 4.34 4.05 2duaA1 ALA 161 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.37 2duaA1 GLY 162 H -0.01 0.28 -0.85 -0.55 8.43 7.31 2duaA1 GLY 162 HA2 -0.00 -0.01 0.31 -0.51 4.01 3.80 2duaA1 GLY 162 HA3 -0.00 0.09 0.43 -0.51 4.01 4.02 2duaA1 LEU 163 H 0.00 0.54 -0.01 -0.55 8.37 8.36 2duaA1 LEU 163 HA 0.01 0.19 0.60 -0.75 4.35 4.40 2duaA1 LEU 163 HB2 0.01 -0.05 0.00 -0.04 1.64 1.56 2duaA1 LEU 163 HB3 0.01 -0.05 0.07 -0.04 1.64 1.63 2duaA1 LEU 163 HG 0.00 0.02 -0.19 -0.04 1.64 1.42 2duaA1 LEU 163 HD13 0.01 -0.04 -0.03 -0.04 0.93 0.82 2duaA1 LEU 163 HD23 0.01 0.02 -0.07 -0.04 0.89 0.80 2duaA1 GLY 164 H 0.01 0.07 -0.14 -0.55 8.43 7.82 2duaA1 GLY 164 HA2 0.02 0.05 0.29 -0.51 4.01 3.87 2duaA1 GLY 164 HA3 0.02 0.22 0.63 -0.51 4.01 4.38 2duaA1 GLN 165 H 0.04 0.22 0.13 -0.55 8.47 8.32 2duaA1 GLN 165 HA 0.15 0.06 0.41 -0.75 4.36 4.23 2duaA1 GLN 165 HB2 0.08 0.01 0.09 -0.04 2.15 2.28 2duaA1 GLN 165 HB3 0.05 0.04 0.10 -0.04 2.02 2.16 2duaA1 GLN 165 HG2 0.06 0.04 -0.17 -0.04 2.40 2.29 2duaA1 GLN 165 HG3 0.22 -0.03 -0.00 -0.04 2.39 2.53 2duaA1 GLN 165 HE21 0.00 0.06 -0.07 -0.04 6.97 6.92 2duaA1 GLN 165 HE22 -0.00 -0.00 -0.07 -0.04 7.69 7.57 2duaA1 GLN 166 H 0.04 0.13 -0.03 -0.55 8.47 8.06 2duaA1 GLN 166 HA 0.03 0.15 0.37 -0.75 4.36 4.16 2duaA1 GLN 166 HB2 0.01 0.09 0.07 -0.04 2.15 2.28 2duaA1 GLN 166 HB3 0.02 -0.01 0.12 -0.04 2.02 2.11 2duaA1 GLN 166 HG2 0.02 -0.05 0.00 -0.04 2.40 2.33 2duaA1 GLN 166 HG3 0.02 0.03 -0.36 -0.04 2.39 2.03 2duaA1 GLN 166 HE21 0.01 0.04 0.00 -0.04 6.97 6.97 2duaA1 GLN 166 HE22 0.01 -0.00 0.01 -0.04 7.69 7.67 2duaA1 GLU 167 H 0.04 0.16 -0.31 -0.55 8.60 7.95 2duaA1 GLU 167 HA 0.03 0.08 0.43 -0.75 4.29 4.08 2duaA1 GLU 167 HB2 0.02 0.06 0.04 -0.04 2.09 2.17 2duaA1 GLU 167 HB3 0.03 0.12 -0.12 -0.04 1.99 1.97 2duaA1 GLU 167 HG2 0.02 0.05 -0.04 -0.04 2.34 2.33 2duaA1 GLU 167 HG3 0.01 -0.09 -0.20 -0.04 2.34 2.02 2duaA1 ALA 168 H 0.09 0.35 -0.31 -0.55 8.40 7.99 2duaA1 ALA 168 HA 0.04 -0.09 0.41 -0.75 4.34 3.95 2duaA1 ALA 168 HB3 0.12 0.02 0.04 -0.04 1.41 1.56 2duaA1 VAL 169 H 0.21 0.62 -0.11 -0.55 8.24 8.41 2duaA1 VAL 169 HA 0.48 0.04 0.44 -0.75 4.13 4.34 2duaA1 VAL 169 HB 0.05 0.07 0.10 -0.04 2.12 2.30 2duaA1 VAL 169 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.81 2duaA1 VAL 169 HG23 -0.13 0.04 -0.01 -0.04 0.95 0.81 2duaA1 ARG 170 H 0.07 0.42 -0.18 -0.55 8.46 8.22 2duaA1 ARG 170 HA 0.01 0.06 0.44 -0.75 4.34 4.10 2duaA1 ARG 170 HB2 0.01 0.10 0.14 -0.04 1.90 2.11 2duaA1 ARG 170 HB3 0.01 0.05 0.18 -0.04 1.80 2.00 2duaA1 ARG 170 HG2 -0.00 -0.05 -0.20 -0.04 1.67 1.37 2duaA1 ARG 170 HG3 0.00 0.01 0.02 -0.04 1.67 1.67 2duaA1 ARG 170 HD2 0.01 0.03 -0.01 -0.04 3.22 3.20 2duaA1 ARG 170 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.15 2duaA1 ARG 171 H -0.03 0.55 -0.17 -0.55 8.46 8.26 2duaA1 ARG 171 HA -0.36 0.01 0.51 -0.75 4.34 3.74 2duaA1 ARG 171 HB2 -0.15 0.05 0.18 -0.04 1.90 1.94 2duaA1 ARG 171 HB3 -0.64 -0.05 0.02 -0.04 1.80 1.09 2duaA1 ARG 171 HG2 -0.05 -0.04 0.05 -0.04 1.67 1.59 2duaA1 ARG 171 HG3 -0.05 0.10 0.06 -0.04 1.67 1.74 2duaA1 ARG 171 HD2 -0.01 -0.06 -0.05 -0.04 3.22 3.05 2duaA1 ARG 171 HD3 0.04 -0.05 0.00 -0.04 3.22 3.17 2duaA1 GLY 172 H 0.04 0.57 -0.09 -0.55 8.43 8.40 2duaA1 GLY 172 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.79 2duaA1 GLY 172 HA3 0.25 0.09 0.32 -0.51 4.01 4.16 2duaA1 GLN 173 H 0.25 0.70 -0.13 -0.55 8.47 8.75 2duaA1 GLN 173 HA 0.24 0.03 0.45 -0.75 4.36 4.33 2duaA1 GLN 173 HB2 0.01 0.06 0.13 -0.04 2.15 2.31 2duaA1 GLN 173 HB3 -0.03 -0.03 0.01 -0.04 2.02 1.94 2duaA1 GLN 173 HG2 -0.40 -0.05 0.02 -0.04 2.40 1.93 2duaA1 GLN 173 HG3 -0.08 0.19 0.09 -0.04 2.39 2.55 2duaA1 GLN 173 HE21 -0.10 -0.01 -0.03 -0.04 6.97 6.78 2duaA1 GLN 173 HE22 -0.06 -0.01 -0.07 -0.04 7.69 7.50 2duaA1 ALA 174 H -0.03 0.48 -0.20 -0.55 8.40 8.10 2duaA1 ALA 174 HA 0.08 0.03 0.47 -0.75 4.34 4.17 2duaA1 ALA 174 HB3 0.02 -0.00 0.12 -0.04 1.41 1.51 2duaA1 TYR 175 H -0.01 0.63 -0.12 -0.55 8.29 8.24 2duaA1 TYR 175 HA 0.13 0.02 0.47 -0.75 4.56 4.43 2duaA1 TYR 175 HB2 0.16 0.12 0.09 -0.04 3.06 3.39 2duaA1 TYR 175 HB3 0.19 -0.06 0.01 -0.04 2.98 3.08 2duaA1 TYR 175 HD2 0.16 -0.01 -0.24 -0.04 7.15 7.02 2duaA1 TYR 175 HE2 0.03 -0.06 -0.05 -0.04 6.85 6.72 2duaA1 GLU 176 H 0.26 0.57 -0.09 -0.55 8.60 8.79 2duaA1 GLU 176 HA 0.17 0.13 0.46 -0.75 4.29 4.31 2duaA1 GLU 176 HB2 0.34 -0.01 0.08 -0.04 2.09 2.45 2duaA1 GLU 176 HB3 0.22 0.08 0.19 -0.04 1.99 2.44 2duaA1 GLU 176 HG2 0.12 0.03 -0.17 -0.04 2.34 2.28 2duaA1 GLU 176 HG3 0.17 0.15 0.04 -0.04 2.34 2.65 2duaA1 GLU 177 H 0.13 0.42 -0.24 -0.55 8.60 8.37 2duaA1 GLU 177 HA 0.06 0.03 0.35 -0.75 4.29 3.98 2duaA1 GLU 177 HB2 0.09 0.08 0.14 -0.04 2.09 2.36 2duaA1 GLU 177 HB3 0.05 -0.07 0.08 -0.04 1.99 2.01 2duaA1 GLU 177 HG2 0.04 -0.07 0.05 -0.04 2.34 2.32 2duaA1 GLU 177 HG3 0.07 0.81 0.28 -0.04 2.34 3.47 2duaA1 ALA 178 H 0.14 0.27 -0.37 -0.55 8.40 7.89 2duaA1 ALA 178 HA 0.06 0.05 0.48 -0.75 4.34 4.17 2duaA1 ALA 178 HB3 0.08 -0.02 0.20 -0.04 1.41 1.63 2duaA1 GLY 179 H 0.08 0.48 -0.60 -0.55 8.43 7.85 2duaA1 GLY 179 HA2 0.05 0.03 0.24 -0.51 4.01 3.82 2duaA1 GLY 179 HA3 0.04 0.17 1.00 -0.51 4.01 4.70 2duaA1 ALA 180 H 0.10 0.42 0.09 -0.55 8.40 8.46 2duaA1 ALA 180 HA 0.05 0.02 0.38 -0.75 4.34 4.03 2duaA1 ALA 180 HB3 0.13 -0.04 -0.08 -0.04 1.41 1.38 2duaA1 ASP 181 H 0.02 0.49 0.42 -0.55 8.40 8.79 2duaA1 ASP 181 HA 0.04 0.15 0.69 -0.75 4.63 4.75 2duaA1 ASP 181 HB2 -0.02 -0.06 0.10 -0.04 2.71 2.68 2duaA1 ASP 181 HB3 -0.01 0.00 0.09 -0.04 2.70 2.74 2duaA1 ALA 182 H 0.02 0.22 0.15 -0.55 8.40 8.24 2duaA1 ALA 182 HA 0.01 0.30 0.41 -0.75 4.34 4.30 2duaA1 ALA 182 HB3 -0.05 0.00 -0.18 -0.04 1.41 1.14 2duaA1 ILE 183 H -0.13 0.72 0.24 -0.55 8.25 8.52 2duaA1 ILE 183 HA -0.05 0.26 1.11 -0.75 4.18 4.74 2duaA1 ILE 183 HB -0.57 0.07 0.08 -0.04 1.89 1.43 2duaA1 ILE 183 HG12 -0.02 0.07 -0.28 -0.04 1.49 1.22 2duaA1 ILE 183 HG13 -0.21 -0.05 -0.07 -0.04 1.21 0.85 2duaA1 ILE 183 HG23 -0.27 -0.04 -0.14 -0.04 0.93 0.44 2duaA1 ILE 183 HD13 0.16 0.02 -0.04 -0.04 0.88 0.98 2duaA1 LEU 184 H -0.09 0.66 0.24 -0.55 8.37 8.63 2duaA1 LEU 184 HA -0.17 0.25 0.94 -0.75 4.35 4.62 2duaA1 LEU 184 HB2 -0.14 0.03 -0.16 -0.04 1.64 1.33 2duaA1 LEU 184 HB3 -0.12 -0.14 0.02 -0.04 1.64 1.36 2duaA1 LEU 184 HG -0.20 0.12 -0.22 -0.04 1.64 1.29 2duaA1 LEU 184 HD13 -0.30 -0.02 -0.22 -0.04 0.93 0.35 2duaA1 LEU 184 HD23 -0.16 -0.02 -0.40 -0.04 0.89 0.27 2duaA1 ILE 185 H -0.20 0.51 0.31 -0.55 8.25 8.31 2duaA1 ILE 185 HA -0.28 0.13 1.05 -0.75 4.18 4.33 2duaA1 ILE 185 HB -0.77 0.04 -0.05 -0.04 1.89 1.07 2duaA1 ILE 185 HG12 -1.45 0.02 -0.07 -0.04 1.49 -0.05 2duaA1 ILE 185 HG13 -0.45 -0.01 -0.24 -0.04 1.21 0.46 2duaA1 ILE 185 HG23 -0.29 0.02 0.03 -0.04 0.93 0.66 2duaA1 ILE 185 HD13 -0.60 0.01 0.08 -0.04 0.88 0.34 2duaA1 HIS 186 H -0.11 0.29 0.26 -0.55 8.41 8.30 2duaA1 HIS 186 HA -0.10 0.18 1.00 -0.75 4.63 4.95 2duaA1 HIS 186 HB2 -0.12 0.02 -0.19 -0.04 3.26 2.93 2duaA1 HIS 186 HB3 -0.10 -0.05 -0.01 -0.04 3.20 3.00 2duaA1 HIS 186 HD2 -0.10 -0.00 0.12 -0.04 6.97 6.95 2duaA1 HIS 186 HE1 -0.10 -0.01 0.00 -0.04 7.75 7.60 2duaA1 SER 187 H -0.55 0.30 0.20 -0.55 8.46 7.86 2duaA1 SER 187 HA -0.14 0.10 0.83 -0.75 4.49 4.52 2duaA1 SER 187 HB2 -0.06 0.02 -0.16 -0.04 3.95 3.70 2duaA1 SER 187 HB3 0.09 0.08 -0.02 -0.04 3.93 4.05 2duaA1 ARG 188 H -0.07 0.09 0.11 -0.55 8.46 8.04 2duaA1 ARG 188 HA -0.16 0.22 0.86 -0.75 4.34 4.51 2duaA1 ARG 188 HB2 -0.06 0.05 0.10 -0.04 1.90 1.95 2duaA1 ARG 188 HB3 -0.07 -0.07 -0.03 -0.04 1.80 1.59 2duaA1 ARG 188 HG2 -0.03 -0.05 -0.31 -0.04 1.67 1.25 2duaA1 ARG 188 HG3 -0.03 0.03 -0.09 -0.04 1.67 1.54 2duaA1 ARG 188 HD2 -0.02 -0.05 0.05 -0.04 3.22 3.16 2duaA1 ARG 188 HD3 -0.01 0.04 -0.01 -0.04 3.22 3.20 2duaA1 GLN 189 H 0.02 -0.16 0.03 -0.55 8.47 7.82 2duaA1 GLN 189 HA 0.03 0.07 0.45 -0.75 4.36 4.15 2duaA1 GLN 189 HB2 0.04 -0.14 0.12 -0.04 2.15 2.13 2duaA1 GLN 189 HB3 0.06 0.21 -0.03 -0.04 2.02 2.21 2duaA1 GLN 189 HG2 -0.00 -0.08 0.07 -0.04 2.40 2.35 2duaA1 GLN 189 HG3 0.01 0.00 0.11 -0.04 2.39 2.47 2duaA1 GLN 189 HE21 0.00 0.07 0.03 -0.04 6.97 7.03 2duaA1 GLN 189 HE22 0.01 -0.00 0.07 -0.04 7.69 7.73 2duaA1 LYS 190 H 0.05 0.06 0.18 -0.55 8.42 8.15 2duaA1 LYS 190 HA 0.06 0.18 0.44 -0.75 4.32 4.25 2duaA1 LYS 190 HB2 0.04 -0.09 0.20 -0.04 1.87 1.97 2duaA1 LYS 190 HB3 0.05 0.03 0.01 -0.04 1.79 1.84 2duaA1 LYS 190 HG2 0.01 -0.00 0.08 -0.04 1.46 1.51 2duaA1 LYS 190 HG3 0.02 0.00 0.06 -0.04 1.46 1.50 2duaA1 LYS 190 HD2 0.00 0.07 0.07 -0.04 1.69 1.80 2duaA1 LYS 190 HD3 0.00 -0.00 0.04 -0.04 1.68 1.68 2duaA1 LYS 190 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 2duaA1 LYS 190 HE3 0.04 0.00 0.06 -0.04 2.99 3.06 2duaA1 THR 191 H 0.06 -0.04 -0.01 -0.55 8.28 7.74 2duaA1 THR 191 HA 0.07 0.29 0.69 -0.75 4.39 4.69 2duaA1 THR 191 HB -0.04 0.08 0.07 -0.04 4.32 4.39 2duaA1 THR 191 HG23 0.02 0.02 -0.01 -0.04 1.22 1.21 2duaA1 PRO 192 HA -1.03 0.06 0.41 -0.51 4.44 3.37 2duaA1 PRO 192 HB2 -0.34 0.02 0.10 -0.04 2.28 2.02 2duaA1 PRO 192 HB3 -0.87 0.07 0.07 -0.04 2.02 1.25 2duaA1 PRO 192 HG2 -0.16 0.05 -0.06 -0.04 2.03 1.82 2duaA1 PRO 192 HG3 -0.14 0.08 0.01 -0.04 2.03 1.94 2duaA1 PRO 192 HD2 -0.09 0.10 0.18 -0.04 3.68 3.84 2duaA1 PRO 192 HD3 -0.10 0.24 0.14 -0.04 3.65 3.88 2duaA1 ASP 193 H -0.14 0.10 -0.78 -0.55 8.40 7.03 2duaA1 ASP 193 HA -0.08 0.14 0.31 -0.75 4.63 4.25 2duaA1 ASP 193 HB2 -0.05 -0.06 0.04 -0.04 2.71 2.60 2duaA1 ASP 193 HB3 -0.03 0.06 -0.05 -0.04 2.70 2.64 2duaA1 GLU 194 H -0.07 0.17 -0.12 -0.55 8.60 8.03 2duaA1 GLU 194 HA -0.00 0.10 0.34 -0.75 4.29 3.97 2duaA1 GLU 194 HB2 -0.01 0.04 0.09 -0.04 2.09 2.16 2duaA1 GLU 194 HB3 -0.04 -0.02 0.07 -0.04 1.99 1.96 2duaA1 GLU 194 HG2 -0.01 0.03 -0.33 -0.04 2.34 1.98 2duaA1 GLU 194 HG3 0.02 0.01 -0.02 -0.04 2.34 2.30 2duaA1 ILE 195 H -0.12 0.09 -0.29 -0.55 8.25 7.37 2duaA1 ILE 195 HA -0.02 0.03 0.33 -0.75 4.18 3.77 2duaA1 ILE 195 HB -0.22 0.02 0.06 -0.04 1.89 1.71 2duaA1 ILE 195 HG12 -0.06 -0.13 -0.10 -0.04 1.49 1.16 2duaA1 ILE 195 HG13 0.03 0.03 -0.04 -0.04 1.21 1.19 2duaA1 ILE 195 HG23 -0.05 0.03 -0.17 -0.04 0.93 0.70 2duaA1 ILE 195 HD13 -0.10 -0.01 -0.20 -0.04 0.88 0.53 2duaA1 LEU 196 H -0.09 0.55 -0.10 -0.55 8.37 8.19 2duaA1 LEU 196 HA 0.01 0.06 0.41 -0.75 4.35 4.08 2duaA1 LEU 196 HB2 -0.05 0.06 0.12 -0.04 1.64 1.74 2duaA1 LEU 196 HB3 -0.02 0.02 0.01 -0.04 1.64 1.61 2duaA1 LEU 196 HG -0.12 0.06 0.07 -0.04 1.64 1.61 2duaA1 LEU 196 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.72 2duaA1 LEU 196 HD23 -0.03 0.00 -0.04 -0.04 0.89 0.78 2duaA1 ALA 197 H 0.01 0.52 -0.20 -0.55 8.40 8.18 2duaA1 ALA 197 HA 0.01 0.05 0.41 -0.75 4.34 4.06 2duaA1 ALA 197 HB3 0.02 0.00 0.08 -0.04 1.41 1.47 2duaA1 PHE 198 H 0.17 0.41 -0.18 -0.55 8.34 8.19 2duaA1 PHE 198 HA 0.05 -0.02 0.42 -0.75 4.62 4.31 2duaA1 PHE 198 HB2 -0.00 -0.11 0.07 -0.04 3.15 3.08 2duaA1 PHE 198 HB3 -0.02 0.13 0.13 -0.04 3.06 3.27 2duaA1 PHE 198 HD2 -0.00 0.01 -0.20 -0.04 7.28 7.05 2duaA1 PHE 198 HE2 -0.19 -0.02 -0.30 -0.04 7.38 6.84 2duaA1 PHE 198 HZ -0.18 0.02 -0.09 -0.04 7.32 7.03 2duaA1 VAL 199 H 0.20 0.49 -0.12 -0.55 8.24 8.26 2duaA1 VAL 199 HA 0.19 0.02 0.33 -0.75 4.13 3.92 2duaA1 VAL 199 HB 0.07 0.06 0.16 -0.04 2.12 2.37 2duaA1 VAL 199 HG13 0.07 0.01 -0.15 -0.04 0.97 0.86 2duaA1 VAL 199 HG23 0.10 0.01 -0.02 -0.04 0.95 1.00 2duaA1 LYS 200 H 0.04 0.49 -0.15 -0.55 8.42 8.24 2duaA1 LYS 200 HA 0.02 0.04 0.38 -0.75 4.32 4.00 2duaA1 LYS 200 HB2 0.01 -0.03 0.11 -0.04 1.87 1.92 2duaA1 LYS 200 HB3 -0.00 0.05 0.16 -0.04 1.79 1.96 2duaA1 LYS 200 HG2 -0.01 -0.09 -0.03 -0.04 1.46 1.30 2duaA1 LYS 200 HG3 -0.02 0.03 -0.26 -0.04 1.46 1.17 2duaA1 LYS 200 HD2 -0.00 0.07 0.09 -0.04 1.69 1.81 2duaA1 LYS 200 HD3 -0.00 -0.04 0.02 -0.04 1.68 1.62 2duaA1 LYS 200 HE2 -0.01 -0.06 -0.02 -0.04 2.99 2.86 2duaA1 LYS 200 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 2duaA1 SER 201 H -0.05 0.40 -0.16 -0.55 8.46 8.11 2duaA1 SER 201 HA -0.07 0.06 0.50 -0.75 4.49 4.22 2duaA1 SER 201 HB2 -0.10 -0.10 0.08 -0.04 3.95 3.79 2duaA1 SER 201 HB3 -0.06 -0.04 0.10 -0.04 3.93 3.88 2duaA1 TRP 202 H -0.02 0.33 -0.33 -0.55 7.97 7.41 2duaA1 TRP 202 HA -0.36 -0.11 0.35 -0.75 4.62 3.74 2duaA1 TRP 202 HB2 -0.44 -0.08 0.06 -0.04 3.23 2.73 2duaA1 TRP 202 HB3 -0.13 0.19 0.16 -0.04 3.23 3.41 2duaA1 TRP 202 HD1 -0.01 0.07 -0.08 -0.04 7.22 7.16 2duaA1 TRP 202 HE1 0.02 0.38 -0.23 -0.04 10.20 10.33 2duaA1 TRP 202 HE3 -0.31 -0.02 0.02 -0.04 7.59 7.24 2duaA1 TRP 202 HZ2 0.04 0.01 -0.10 -0.04 7.44 7.35 2duaA1 TRP 202 HZ3 0.05 -0.03 0.07 -0.04 7.13 7.17 2duaA1 TRP 202 HH2 0.04 0.03 -0.57 -0.04 7.19 6.65 2duaA1 PRO 203 HA -0.40 0.21 0.67 -0.51 4.44 4.40 2duaA1 PRO 203 HB2 -0.32 -0.04 0.09 -0.04 2.28 1.97 2duaA1 PRO 203 HB3 -0.28 0.05 0.10 -0.04 2.02 1.86 2duaA1 PRO 203 HG2 -0.62 -0.03 0.00 -0.04 2.03 1.34 2duaA1 PRO 203 HG3 -0.32 -0.05 0.06 -0.04 2.03 1.68 2duaA1 PRO 203 HD2 -0.97 -0.06 0.21 -0.04 3.68 2.82 2duaA1 PRO 203 HD3 -0.34 0.26 0.23 -0.04 3.65 3.76 2duaA1 GLY 204 H -2.73 0.00 -0.11 -0.55 8.43 5.04 2duaA1 GLY 204 HA2 -0.45 0.02 0.37 -0.51 4.01 3.44 2duaA1 GLY 204 HA3 -0.69 -0.05 0.27 -0.51 4.01 3.03 2duaA1 LYS 205 H 0.01 0.02 0.15 -0.55 8.42 8.04 2duaA1 LYS 205 HA 0.03 0.24 0.74 -0.75 4.32 4.58 2duaA1 LYS 205 HB2 0.05 -0.02 0.08 -0.04 1.87 1.94 2duaA1 LYS 205 HB3 0.03 0.03 0.08 -0.04 1.79 1.89 2duaA1 LYS 205 HG2 -0.04 0.07 -0.03 -0.04 1.46 1.43 2duaA1 LYS 205 HG3 -0.05 -0.09 0.05 -0.04 1.46 1.33 2duaA1 LYS 205 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 2duaA1 LYS 205 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 2duaA1 LYS 205 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.94 2duaA1 LYS 205 HE3 -0.04 -0.01 -0.00 -0.04 2.99 2.90 2duaA1 VAL 206 H 0.27 -0.11 -0.02 -0.55 8.24 7.83 2duaA1 VAL 206 HA 0.12 0.20 0.52 -0.75 4.13 4.21 2duaA1 VAL 206 HB 0.09 0.32 -0.10 -0.04 2.12 2.39 2duaA1 VAL 206 HG13 0.11 0.03 0.01 -0.04 0.97 1.07 2duaA1 VAL 206 HG23 0.25 -0.05 -0.22 -0.04 0.95 0.88 2duaA1 PRO 207 HA 0.09 0.29 0.52 -0.51 4.44 4.83 2duaA1 PRO 207 HB2 -0.01 -0.14 0.05 -0.04 2.28 2.14 2duaA1 PRO 207 HB3 0.02 0.10 0.14 -0.04 2.02 2.24 2duaA1 PRO 207 HG2 0.00 -0.02 0.13 -0.04 2.03 2.10 2duaA1 PRO 207 HG3 0.04 0.18 0.14 -0.04 2.03 2.35 2duaA1 PRO 207 HD2 0.04 0.29 0.34 -0.04 3.68 4.30 2duaA1 PRO 207 HD3 0.06 0.14 0.29 -0.04 3.65 4.10 2duaA1 LEU 208 H -0.02 0.72 0.55 -0.55 8.37 9.07 2duaA1 LEU 208 HA -0.22 0.22 1.02 -0.75 4.35 4.62 2duaA1 LEU 208 HB2 -0.06 -0.02 -0.02 -0.04 1.64 1.49 2duaA1 LEU 208 HB3 -0.15 -0.12 0.08 -0.04 1.64 1.41 2duaA1 LEU 208 HG -0.23 0.22 -0.05 -0.04 1.64 1.53 2duaA1 LEU 208 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 2duaA1 LEU 208 HD23 -1.16 -0.02 -0.06 -0.04 0.89 -0.39 2duaA1 VAL 209 H -0.16 0.53 0.44 -0.55 8.24 8.50 2duaA1 VAL 209 HA -0.10 0.29 0.98 -0.75 4.13 4.54 2duaA1 VAL 209 HB -0.16 -0.18 -0.01 -0.04 2.12 1.73 2duaA1 VAL 209 HG13 -0.20 -0.01 -0.26 -0.04 0.97 0.46 2duaA1 VAL 209 HG23 -0.10 0.03 -0.35 -0.04 0.95 0.48 2duaA1 LEU 210 H -0.11 0.65 0.32 -0.55 8.37 8.68 2duaA1 LEU 210 HA -0.09 0.22 1.07 -0.75 4.35 4.79 2duaA1 LEU 210 HB2 -0.08 0.05 0.14 -0.04 1.64 1.71 2duaA1 LEU 210 HB3 -0.04 -0.08 0.05 -0.04 1.64 1.53 2duaA1 LEU 210 HG -0.05 0.06 -0.16 -0.04 1.64 1.45 2duaA1 LEU 210 HD13 -0.02 0.00 -0.05 -0.04 0.93 0.82 2duaA1 LEU 210 HD23 -0.06 0.02 -0.05 -0.04 0.89 0.77 2duaA1 VAL 211 H -0.01 0.22 0.04 -0.55 8.24 7.94 2duaA1 VAL 211 HA -0.19 0.37 0.86 -0.75 4.13 4.42 2duaA1 VAL 211 HB -0.11 -0.04 0.22 -0.04 2.12 2.14 2duaA1 VAL 211 HG13 -0.15 -0.02 0.01 -0.04 0.97 0.76 2duaA1 VAL 211 HG23 -0.39 0.02 -0.23 -0.04 0.95 0.31 2duaA1 PRO 212 HA 0.08 0.07 0.58 -0.51 4.44 4.66 2duaA1 PRO 212 HB2 0.14 0.11 0.20 -0.04 2.28 2.69 2duaA1 PRO 212 HB3 0.10 0.01 0.07 -0.04 2.02 2.15 2duaA1 PRO 212 HG2 -0.05 0.05 -0.04 -0.04 2.03 1.95 2duaA1 PRO 212 HG3 -0.06 0.12 -0.01 -0.04 2.03 2.04 2duaA1 PRO 212 HD2 -0.20 0.31 0.07 -0.04 3.68 3.82 2duaA1 PRO 212 HD3 -0.11 0.08 -0.33 -0.04 3.65 3.25 2duaA1 THR 213 H 0.01 0.41 -0.21 -0.55 8.28 7.94 2duaA1 THR 213 HA 0.12 0.08 0.26 -0.75 4.39 4.09 2duaA1 THR 213 HB -0.07 0.04 0.01 -0.04 4.32 4.26 2duaA1 THR 213 HG23 0.04 -0.01 0.03 -0.04 1.22 1.23 2duaA1 ALA 214 H -0.32 0.07 -0.13 -0.55 8.40 7.47 2duaA1 ALA 214 HA -0.26 0.10 0.47 -0.75 4.34 3.90 2duaA1 ALA 214 HB3 -0.74 0.02 0.05 -0.04 1.41 0.70 2duaA1 TYR 215 H -0.25 0.27 -0.56 -0.55 8.29 7.19 2duaA1 TYR 215 HA 0.00 0.24 0.91 -0.75 4.56 4.96 2duaA1 TYR 215 HB2 -0.01 0.02 0.22 -0.04 3.06 3.25 2duaA1 TYR 215 HB3 -0.01 -0.06 0.10 -0.04 2.98 2.97 2duaA1 TYR 215 HD2 -0.03 0.08 -0.07 -0.04 7.15 7.09 2duaA1 TYR 215 HE2 -0.08 0.07 -0.48 -0.04 6.85 6.31 2duaA1 PRO 216 HA 0.09 0.13 0.33 -0.51 4.44 4.49 2duaA1 PRO 216 HB2 0.06 0.02 0.01 -0.04 2.28 2.33 2duaA1 PRO 216 HB3 0.08 0.02 0.08 -0.04 2.02 2.16 2duaA1 PRO 216 HG2 0.05 0.00 0.01 -0.04 2.03 2.06 2duaA1 PRO 216 HG3 0.04 0.05 0.03 -0.04 2.03 2.11 2duaA1 PRO 216 HD2 0.05 0.17 0.06 -0.04 3.68 3.93 2duaA1 PRO 216 HD3 0.01 0.23 -0.16 -0.04 3.65 3.68 2duaA1 GLN 217 H 0.10 0.04 -0.53 -0.55 8.47 7.54 2duaA1 GLN 217 HA 0.05 0.11 0.38 -0.75 4.36 4.14 2duaA1 GLN 217 HB2 0.03 0.00 0.08 -0.04 2.15 2.22 2duaA1 GLN 217 HB3 0.05 0.01 0.04 -0.04 2.02 2.08 2duaA1 GLN 217 HG2 0.05 0.03 -0.15 -0.04 2.40 2.29 2duaA1 GLN 217 HG3 0.03 -0.01 -0.04 -0.04 2.39 2.32 2duaA1 GLN 217 HE21 0.12 0.11 0.07 -0.04 6.97 7.23 2duaA1 GLN 217 HE22 0.04 -0.04 0.02 -0.04 7.69 7.67 2duaA1 LEU 218 H 0.09 0.46 -0.29 -0.55 8.37 8.08 2duaA1 LEU 218 HA 0.02 0.01 0.54 -0.75 4.35 4.17 2duaA1 LEU 218 HB2 0.05 -0.07 0.11 -0.04 1.64 1.70 2duaA1 LEU 218 HB3 0.06 0.05 0.19 -0.04 1.64 1.90 2duaA1 LEU 218 HG 0.01 0.06 -0.11 -0.04 1.64 1.55 2duaA1 LEU 218 HD13 -0.03 -0.00 -0.04 -0.04 0.93 0.81 2duaA1 LEU 218 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 2duaA1 THR 219 H 0.03 0.16 0.19 -0.55 8.28 8.11 2duaA1 THR 219 HA 0.06 0.21 0.51 -0.75 4.39 4.42 2duaA1 THR 219 HB 0.03 -0.05 0.17 -0.04 4.32 4.43 2duaA1 THR 219 HG23 0.03 0.10 0.04 -0.04 1.22 1.35 2duaA1 GLU 220 H 0.07 0.20 0.16 -0.55 8.60 8.48 2duaA1 GLU 220 HA 0.04 0.13 0.39 -0.75 4.29 4.09 2duaA1 GLU 220 HB2 0.05 -0.01 0.10 -0.04 2.09 2.19 2duaA1 GLU 220 HB3 0.04 0.10 -0.00 -0.04 1.99 2.09 2duaA1 GLU 220 HG2 0.12 0.03 -0.01 -0.04 2.34 2.44 2duaA1 GLU 220 HG3 0.18 -0.05 0.07 -0.04 2.34 2.50 2duaA1 ALA 221 H 0.02 0.07 -0.14 -0.55 8.40 7.81 2duaA1 ALA 221 HA 0.01 0.15 0.46 -0.75 4.34 4.21 2duaA1 ALA 221 HB3 0.01 0.02 0.04 -0.04 1.41 1.43 2duaA1 ASP 222 H 0.02 0.00 -0.32 -0.55 8.40 7.55 2duaA1 ASP 222 HA 0.01 0.09 0.41 -0.75 4.63 4.38 2duaA1 ASP 222 HB2 0.01 0.10 0.07 -0.04 2.71 2.85 2duaA1 ASP 222 HB3 0.00 0.01 -0.02 -0.04 2.70 2.65 2duaA1 ILE 223 H 0.01 0.46 -0.23 -0.55 8.25 7.93 2duaA1 ILE 223 HA 0.00 0.05 0.50 -0.75 4.18 3.98 2duaA1 ILE 223 HB 0.00 0.02 0.05 -0.04 1.89 1.92 2duaA1 ILE 223 HG12 -0.01 -0.06 -0.08 -0.04 1.49 1.30 2duaA1 ILE 223 HG13 0.00 0.04 -0.15 -0.04 1.21 1.06 2duaA1 ILE 223 HG23 -0.01 0.01 -0.16 -0.04 0.93 0.73 2duaA1 ILE 223 HD13 -0.04 -0.03 -0.12 -0.04 0.88 0.66 2duaA1 ALA 224 H 0.01 0.66 -0.04 -0.55 8.40 8.49 2duaA1 ALA 224 HA 0.02 0.12 0.36 -0.75 4.34 4.08 2duaA1 ALA 224 HB3 0.02 -0.01 0.07 -0.04 1.41 1.44 2duaA1 ALA 225 H 0.01 0.29 -0.52 -0.55 8.40 7.64 2duaA1 ALA 225 HA 0.01 -0.00 0.34 -0.75 4.34 3.93 2duaA1 ALA 225 HB3 0.01 0.04 0.10 -0.04 1.41 1.51 2duaA1 LEU 226 H 0.01 0.56 -0.83 -0.55 8.37 7.56 2duaA1 LEU 226 HA 0.02 0.03 0.78 -0.75 4.35 4.42 2duaA1 LEU 226 HB2 0.02 0.15 0.25 -0.04 1.64 2.01 2duaA1 LEU 226 HB3 0.03 -0.12 0.06 -0.04 1.64 1.57 2duaA1 LEU 226 HG 0.01 0.22 -0.00 -0.04 1.64 1.82 2duaA1 LEU 226 HD13 0.00 -0.06 -0.03 -0.04 0.93 0.81 2duaA1 LEU 226 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2duaA1 SER 227 H 0.03 0.18 0.05 -0.55 8.46 8.18 2duaA1 SER 227 HA 0.03 0.20 0.28 -0.75 4.49 4.25 2duaA1 SER 227 HB2 0.03 -0.06 0.06 -0.04 3.95 3.95 2duaA1 SER 227 HB3 0.03 0.04 0.04 -0.04 3.93 4.00 2duaA1 LYS 228 H 0.06 -0.04 -0.31 -0.55 8.42 7.58 2duaA1 LYS 228 HA 0.10 0.19 0.48 -0.75 4.32 4.34 2duaA1 LYS 228 HB2 0.12 -0.09 -0.00 -0.04 1.87 1.85 2duaA1 LYS 228 HB3 0.24 -0.02 0.05 -0.04 1.79 2.02 2duaA1 LYS 228 HG2 0.15 0.09 -0.01 -0.04 1.46 1.66 2duaA1 LYS 228 HG3 0.09 -0.12 -0.00 -0.04 1.46 1.38 2duaA1 LYS 228 HD2 0.15 0.02 0.05 -0.04 1.69 1.87 2duaA1 LYS 228 HD3 0.33 0.01 0.05 -0.04 1.68 2.03 2duaA1 LYS 228 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 2duaA1 LYS 228 HE3 0.04 -0.17 0.03 -0.04 2.99 2.85 2duaA1 VAL 229 H 0.03 0.55 -0.27 -0.55 8.24 8.01 2duaA1 VAL 229 HA -0.01 -0.09 0.71 -0.75 4.13 3.99 2duaA1 VAL 229 HB 0.01 0.28 0.12 -0.04 2.12 2.49 2duaA1 VAL 229 HG13 -0.03 -0.07 -0.21 -0.04 0.97 0.62 2duaA1 VAL 229 HG23 0.00 -0.07 -0.07 -0.04 0.95 0.78 2duaA1 GLY 230 H -0.01 0.47 0.38 -0.55 8.43 8.73 2duaA1 GLY 230 HA2 0.03 0.34 0.91 -0.51 4.01 4.79 2duaA1 GLY 230 HA3 0.01 0.03 0.36 -0.51 4.01 3.90 2duaA1 ILE 231 H -0.02 0.29 0.24 -0.55 8.25 8.21 2duaA1 ILE 231 HA 0.11 0.35 1.06 -0.75 4.18 4.95 2duaA1 ILE 231 HB -0.04 -0.12 0.00 -0.04 1.89 1.69 2duaA1 ILE 231 HG12 0.12 0.08 -0.13 -0.04 1.49 1.51 2duaA1 ILE 231 HG13 -0.01 -0.00 -0.58 -0.04 1.21 0.57 2duaA1 ILE 231 HG23 0.08 -0.03 -0.34 -0.04 0.93 0.60 2duaA1 ILE 231 HD13 -0.10 -0.02 -0.21 -0.04 0.88 0.51 2duaA1 VAL 232 H 0.01 0.77 0.32 -0.55 8.24 8.79 2duaA1 VAL 232 HA -0.15 0.17 0.97 -0.75 4.13 4.37 2duaA1 VAL 232 HB -0.08 0.04 -0.04 -0.04 2.12 1.99 2duaA1 VAL 232 HG13 -0.05 0.00 -0.02 -0.04 0.97 0.87 2duaA1 VAL 232 HG23 -0.35 -0.03 -0.12 -0.04 0.95 0.41 2duaA1 ILE 233 H -0.28 0.72 0.33 -0.55 8.25 8.47 2duaA1 ILE 233 HA -0.20 0.27 1.03 -0.75 4.18 4.52 2duaA1 ILE 233 HB -0.50 -0.02 0.03 -0.04 1.89 1.36 2duaA1 ILE 233 HG12 -0.29 0.03 -0.23 -0.04 1.49 0.97 2duaA1 ILE 233 HG13 -0.28 0.02 -0.42 -0.04 1.21 0.49 2duaA1 ILE 233 HG23 -0.88 -0.05 -0.41 -0.04 0.93 -0.45 2duaA1 ILE 233 HD13 -0.89 -0.01 -0.25 -0.04 0.88 -0.31 2duaA1 TYR 234 H 0.02 0.77 0.31 -0.55 8.29 8.83 2duaA1 TYR 234 HA 0.11 0.08 0.68 -0.75 4.56 4.68 2duaA1 TYR 234 HB2 -0.11 0.01 0.35 -0.04 3.06 3.27 2duaA1 TYR 234 HB3 0.06 -0.11 0.14 -0.04 2.98 3.03 2duaA1 TYR 234 HD2 -0.22 0.02 -0.04 -0.04 7.15 6.88 2duaA1 TYR 234 HE2 0.07 0.05 -0.06 -0.04 6.85 6.86 2duaA1 GLY 235 H 0.17 0.22 0.06 -0.55 8.43 8.33 2duaA1 GLY 235 HA2 0.31 0.09 0.14 -0.51 4.01 4.04 2duaA1 GLY 235 HA3 0.11 0.07 0.27 -0.51 4.01 3.94 2duaA1 ASN 236 H -0.15 0.09 -0.05 -0.55 8.53 7.87 2duaA1 ASN 236 HA 0.17 0.11 0.76 -0.75 4.76 5.04 2duaA1 ASN 236 HB2 0.22 0.02 0.13 -0.04 2.88 3.20 2duaA1 ASN 236 HB3 0.11 0.07 -0.22 -0.04 2.79 2.70 2duaA1 ASN 236 HD21 -0.21 0.08 -0.08 -0.04 7.03 6.78 2duaA1 ASN 236 HD22 -0.39 0.02 -0.10 -0.04 7.74 7.24 2duaA1 HIS 237 H 0.08 0.15 0.01 -0.55 8.41 8.11 2duaA1 HIS 237 HA 0.07 0.16 0.55 -0.75 4.63 4.66 2duaA1 HIS 237 HB2 0.03 0.06 0.07 -0.04 3.26 3.38 2duaA1 HIS 237 HB3 0.03 0.11 0.09 -0.04 3.20 3.39 2duaA1 HIS 237 HD2 0.05 0.09 0.01 -0.04 6.97 7.07 2duaA1 HIS 237 HE1 0.14 -0.05 0.03 -0.04 7.75 7.82 2duaA1 ALA 238 H 0.14 0.07 -0.22 -0.55 8.40 7.85 2duaA1 ALA 238 HA 0.10 0.18 0.43 -0.75 4.34 4.30 2duaA1 ALA 238 HB3 0.13 0.03 0.00 -0.04 1.41 1.54 2duaA1 ILE 239 H 0.11 0.06 -0.18 -0.55 8.25 7.69 2duaA1 ILE 239 HA -0.17 0.11 0.40 -0.75 4.18 3.76 2duaA1 ILE 239 HB -0.17 -0.07 0.07 -0.04 1.89 1.68 2duaA1 ILE 239 HG12 -0.26 0.03 -0.03 -0.04 1.49 1.18 2duaA1 ILE 239 HG13 -0.20 0.01 -0.03 -0.04 1.21 0.95 2duaA1 ILE 239 HG23 0.01 0.03 -0.06 -0.04 0.93 0.87 2duaA1 ILE 239 HD13 -0.71 0.02 -0.00 -0.04 0.88 0.15 2duaA1 ARG 240 H 0.04 0.23 -0.36 -0.55 8.46 7.81 2duaA1 ARG 240 HA 0.00 0.07 0.40 -0.75 4.34 4.06 2duaA1 ARG 240 HB2 0.02 0.00 0.14 -0.04 1.90 2.02 2duaA1 ARG 240 HB3 0.02 0.03 0.00 -0.04 1.80 1.81 2duaA1 ARG 240 HG2 0.03 0.02 -0.00 -0.04 1.67 1.67 2duaA1 ARG 240 HG3 0.05 -0.04 0.01 -0.04 1.67 1.64 2duaA1 ARG 240 HD2 -0.04 -0.05 -0.06 -0.04 3.22 3.03 2duaA1 ARG 240 HD3 -0.14 -0.05 -0.17 -0.04 3.22 2.82 2duaA1 ALA 241 H 0.06 0.51 -0.13 -0.55 8.40 8.30 2duaA1 ALA 241 HA 0.02 0.03 0.39 -0.75 4.34 4.04 2duaA1 ALA 241 HB3 0.05 0.02 0.13 -0.04 1.41 1.57 2duaA1 ALA 242 H 0.04 0.52 -0.19 -0.55 8.40 8.23 2duaA1 ALA 242 HA -0.01 0.02 0.36 -0.75 4.34 3.97 2duaA1 ALA 242 HB3 0.04 0.01 0.09 -0.04 1.41 1.50 2duaA1 VAL 243 H -0.04 0.60 -0.11 -0.55 8.24 8.14 2duaA1 VAL 243 HA -0.09 0.00 0.39 -0.75 4.13 3.68 2duaA1 VAL 243 HB -0.04 0.09 0.17 -0.04 2.12 2.30 2duaA1 VAL 243 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.76 2duaA1 VAL 243 HG23 -0.08 0.00 0.03 -0.04 0.95 0.86 2duaA1 GLY 244 H -0.02 0.57 -0.16 -0.55 8.43 8.27 2duaA1 GLY 244 HA2 -0.03 0.00 0.39 -0.51 4.01 3.86 2duaA1 GLY 244 HA3 -0.02 0.07 0.34 -0.51 4.01 3.89 2duaA1 ALA 245 H -0.04 0.53 -0.08 -0.55 8.40 8.26 2duaA1 ALA 245 HA -0.05 0.05 0.44 -0.75 4.34 4.03 2duaA1 ALA 245 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 2duaA1 VAL 246 H -0.15 0.65 -0.04 -0.55 8.24 8.15 2duaA1 VAL 246 HA -0.41 0.02 0.52 -0.75 4.13 3.51 2duaA1 VAL 246 HB -0.27 0.08 0.16 -0.04 2.12 2.05 2duaA1 VAL 246 HG13 -1.03 -0.01 -0.14 -0.04 0.97 -0.25 2duaA1 VAL 246 HG23 -0.19 0.01 0.05 -0.04 0.95 0.78 2duaA1 ARG 247 H -0.17 0.67 -0.04 -0.55 8.46 8.37 2duaA1 ARG 247 HA -0.08 -0.00 0.43 -0.75 4.34 3.93 2duaA1 ARG 247 HB2 -0.06 0.04 0.15 -0.04 1.90 1.99 2duaA1 ARG 247 HB3 -0.05 0.13 0.14 -0.04 1.80 1.98 2duaA1 ARG 247 HG2 0.00 -0.02 -0.13 -0.04 1.67 1.48 2duaA1 ARG 247 HG3 0.02 -0.04 0.05 -0.04 1.67 1.65 2duaA1 ARG 247 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.14 2duaA1 ARG 247 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2duaA1 GLU 248 H -0.07 0.45 -0.28 -0.55 8.60 8.15 2duaA1 GLU 248 HA 0.00 0.04 0.57 -0.75 4.29 4.14 2duaA1 GLU 248 HB2 -0.02 0.19 0.18 -0.04 2.09 2.40 2duaA1 GLU 248 HB3 -0.03 0.04 0.11 -0.04 1.99 2.08 2duaA1 GLU 248 HG2 0.00 -0.07 0.08 -0.04 2.34 2.32 2duaA1 GLU 248 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.32 2duaA1 VAL 249 H -0.08 0.64 -0.03 -0.55 8.24 8.21 2duaA1 VAL 249 HA 0.03 0.00 0.48 -0.75 4.13 3.89 2duaA1 VAL 249 HB -0.08 0.09 0.19 -0.04 2.12 2.29 2duaA1 VAL 249 HG13 0.10 -0.03 -0.07 -0.04 0.97 0.93 2duaA1 VAL 249 HG23 -0.02 0.03 0.07 -0.04 0.95 0.99 2duaA1 PHE 250 H 0.02 0.68 -0.13 -0.55 8.34 8.35 2duaA1 PHE 250 HA -0.00 -0.00 0.42 -0.75 4.62 4.27 2duaA1 PHE 250 HB2 -0.00 0.11 0.14 -0.04 3.15 3.36 2duaA1 PHE 250 HB3 -0.00 -0.05 0.01 -0.04 3.06 2.97 2duaA1 PHE 250 HD2 -0.01 -0.05 -0.07 -0.04 7.28 7.11 2duaA1 PHE 250 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.28 2duaA1 PHE 250 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 2duaA1 ALA 251 H 0.12 0.48 -0.22 -0.55 8.40 8.23 2duaA1 ALA 251 HA 0.07 0.03 0.46 -0.75 4.34 4.14 2duaA1 ALA 251 HB3 0.04 0.03 0.13 -0.04 1.41 1.57 2duaA1 ARG 252 H 0.06 0.49 -0.16 -0.55 8.46 8.30 2duaA1 ARG 252 HA 0.03 0.02 0.47 -0.75 4.34 4.11 2duaA1 ARG 252 HB2 0.04 0.11 0.20 -0.04 1.90 2.21 2duaA1 ARG 252 HB3 0.03 -0.09 0.01 -0.04 1.80 1.71 2duaA1 ARG 252 HG2 0.02 -0.05 0.03 -0.04 1.67 1.63 2duaA1 ARG 252 HG3 0.02 0.18 0.08 -0.04 1.67 1.92 2duaA1 ARG 252 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 2duaA1 ARG 252 HD3 0.02 0.00 -0.06 -0.04 3.22 3.14 2duaA1 ILE 253 H 0.08 0.61 -0.07 -0.55 8.25 8.32 2duaA1 ILE 253 HA 0.03 0.24 0.52 -0.75 4.18 4.21 2duaA1 ILE 253 HB 0.06 0.12 0.16 -0.04 1.89 2.18 2duaA1 ILE 253 HG12 0.04 -0.08 -0.04 -0.04 1.49 1.37 2duaA1 ILE 253 HG13 0.08 0.22 0.12 -0.04 1.21 1.59 2duaA1 ILE 253 HG23 -0.00 -0.05 -0.17 -0.04 0.93 0.67 2duaA1 ILE 253 HD13 0.10 -0.03 -0.07 -0.04 0.88 0.85 2duaA1 ARG 254 H 0.03 0.54 -0.18 -0.55 8.46 8.30 2duaA1 ARG 254 HA -0.00 0.01 0.48 -0.75 4.34 4.07 2duaA1 ARG 254 HB2 0.02 0.10 0.14 -0.04 1.90 2.11 2duaA1 ARG 254 HB3 0.00 -0.04 0.06 -0.04 1.80 1.78 2duaA1 ARG 254 HG2 -0.02 -0.07 0.02 -0.04 1.67 1.55 2duaA1 ARG 254 HG3 -0.01 0.02 0.02 -0.04 1.67 1.66 2duaA1 ARG 254 HD2 -0.06 -0.03 -0.01 -0.04 3.22 3.08 2duaA1 ARG 254 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.15 2duaA1 ARG 255 H 0.02 0.41 -0.22 -0.55 8.46 8.12 2duaA1 ARG 255 HA 0.01 0.04 0.56 -0.75 4.34 4.19 2duaA1 ARG 255 HB2 0.02 0.27 0.22 -0.04 1.90 2.37 2duaA1 ARG 255 HB3 0.01 -0.01 0.12 -0.04 1.80 1.88 2duaA1 ARG 255 HG2 0.01 -0.03 -0.00 -0.04 1.67 1.61 2duaA1 ARG 255 HG3 0.01 -0.02 0.07 -0.04 1.67 1.69 2duaA1 ARG 255 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.14 2duaA1 ARG 255 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.18 2duaA1 ASP 256 H 0.01 0.64 0.04 -0.55 8.40 8.55 2duaA1 ASP 256 HA 0.01 0.07 0.49 -0.75 4.63 4.44 2duaA1 ASP 256 HB2 0.01 0.17 0.10 -0.04 2.71 2.95 2duaA1 ASP 256 HB3 0.01 -0.13 0.05 -0.04 2.70 2.59 2duaA1 GLY 257 H 0.00 0.23 -0.48 -0.55 8.43 7.64 2duaA1 GLY 257 HA2 -0.00 0.00 0.33 -0.51 4.01 3.83 2duaA1 GLY 257 HA3 -0.00 0.01 0.47 -0.51 4.01 3.99 2duaA1 GLY 258 H 0.00 0.54 0.13 -0.55 8.43 8.56 2duaA1 GLY 258 HA2 0.00 0.01 0.29 -0.51 4.01 3.80 2duaA1 GLY 258 HA3 0.00 0.17 0.77 -0.51 4.01 4.44 2duaA1 ILE 259 H 0.01 0.21 0.13 -0.55 8.25 8.05 2duaA1 ILE 259 HA 0.02 0.17 0.76 -0.75 4.18 4.37 2duaA1 ILE 259 HB 0.02 -0.03 0.16 -0.04 1.89 2.00 2duaA1 ILE 259 HG12 0.01 -0.01 0.08 -0.04 1.49 1.53 2duaA1 ILE 259 HG13 0.01 0.03 -0.13 -0.04 1.21 1.08 2duaA1 ILE 259 HG23 0.02 0.02 -0.04 -0.04 0.93 0.89 2duaA1 ILE 259 HD13 0.01 0.02 -0.00 -0.04 0.88 0.86 2duaA1 ARG 260 H 0.01 0.19 -0.22 -0.55 8.46 7.89 2duaA1 ARG 260 HA 0.01 0.09 0.33 -0.75 4.34 4.00 2duaA1 ARG 260 HB2 0.01 0.02 0.08 -0.04 1.90 1.97 2duaA1 ARG 260 HB3 0.01 0.04 0.02 -0.04 1.80 1.83 2duaA1 ARG 260 HG2 0.01 -0.01 0.04 -0.04 1.67 1.67 2duaA1 ARG 260 HG3 0.00 0.01 0.02 -0.04 1.67 1.66 2duaA1 ARG 260 HD2 0.01 -0.00 -0.19 -0.04 3.22 2.99 2duaA1 ARG 260 HD3 0.00 0.00 -0.05 -0.04 3.22 3.13 2duaA1 GLU 261 H 0.01 0.12 -0.18 -0.55 8.60 8.00 2duaA1 GLU 261 HA 0.01 0.16 0.58 -0.75 4.29 4.29 2duaA1 GLU 261 HB2 0.01 -0.00 0.05 -0.04 2.09 2.11 2duaA1 GLU 261 HB3 0.01 0.03 -0.05 -0.04 1.99 1.94 2duaA1 GLU 261 HG2 0.01 0.04 -0.01 -0.04 2.34 2.34 2duaA1 GLU 261 HG3 0.01 0.02 0.01 -0.04 2.34 2.33 2duaA1 VAL 262 H 0.02 0.02 -0.25 -0.55 8.24 7.48 2duaA1 VAL 262 HA 0.01 0.18 0.56 -0.75 4.13 4.13 2duaA1 VAL 262 HB 0.03 -0.01 0.04 -0.04 2.12 2.14 2duaA1 VAL 262 HG13 0.03 -0.00 -0.09 -0.04 0.97 0.87 2duaA1 VAL 262 HG23 0.02 0.01 0.05 -0.04 0.95 0.98 2duaA1 ASP 263 H 0.01 0.48 -0.11 -0.55 8.40 8.23 2duaA1 ASP 263 HA 0.02 0.02 0.27 -0.75 4.63 4.19 2duaA1 ASP 263 HB2 0.01 0.03 0.11 -0.04 2.71 2.82 2duaA1 ASP 263 HB3 0.01 0.04 0.06 -0.04 2.70 2.77 2duaA1 ALA 264 H 0.01 0.15 -0.25 -0.55 8.40 7.77 2duaA1 ALA 264 HA 0.01 0.04 0.36 -0.75 4.34 3.99 2duaA1 ALA 264 HB3 0.01 0.01 0.04 -0.04 1.41 1.42 2duaA1 ALA 265 H 0.01 0.15 -0.23 -0.55 8.40 7.78 2duaA1 ALA 265 HA 0.00 0.03 0.41 -0.75 4.34 4.04 2duaA1 ALA 265 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 2duaA1 LEU 266 H 0.01 0.22 -0.21 -0.55 8.37 7.84 2duaA1 LEU 266 HA 0.00 0.02 0.50 -0.75 4.35 4.12 2duaA1 LEU 266 HB2 0.01 0.10 0.02 -0.04 1.64 1.73 2duaA1 LEU 266 HB3 0.01 0.03 0.05 -0.04 1.64 1.69 2duaA1 LEU 266 HG 0.02 0.18 0.00 -0.04 1.64 1.80 2duaA1 LEU 266 HD13 0.03 -0.04 -0.05 -0.04 0.93 0.82 2duaA1 LEU 266 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.82 2duaA1 PRO 267 HA 0.00 0.04 0.44 -0.51 4.44 4.41 2duaA1 PRO 267 HB2 0.00 -0.01 0.00 -0.04 2.28 2.23 2duaA1 PRO 267 HB3 0.00 -0.01 0.08 -0.04 2.02 2.05 2duaA1 PRO 267 HG2 0.00 -0.01 0.06 -0.04 2.03 2.04 2duaA1 PRO 267 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 2duaA1 PRO 267 HD2 0.00 0.04 0.19 -0.04 3.68 3.87 2duaA1 PRO 267 HD3 0.00 0.18 0.21 -0.04 3.65 3.99 2duaA1 SER 268 H 0.00 0.04 0.17 -0.55 8.46 8.13 2duaA1 SER 268 HA 0.01 0.28 0.49 -0.75 4.49 4.51 2duaA1 SER 268 HB2 0.00 -0.06 0.18 -0.04 3.95 4.03 2duaA1 SER 268 HB3 0.00 0.18 0.14 -0.04 3.93 4.21 2duaA1 VAL 269 H 0.01 0.22 0.17 -0.55 8.24 8.09 2duaA1 VAL 269 HA 0.01 0.13 0.44 -0.75 4.13 3.96 2duaA1 VAL 269 HB 0.01 -0.02 0.09 -0.04 2.12 2.16 2duaA1 VAL 269 HG13 0.01 0.01 -0.05 -0.04 0.97 0.89 2duaA1 VAL 269 HG23 0.01 0.03 0.07 -0.04 0.95 1.02 2duaA1 LYS 270 H 0.00 0.10 -0.11 -0.55 8.42 7.87 2duaA1 LYS 270 HA 0.00 0.10 0.44 -0.75 4.32 4.11 2duaA1 LYS 270 HB2 0.00 0.04 0.08 -0.04 1.87 1.96 2duaA1 LYS 270 HB3 0.00 -0.00 0.02 -0.04 1.79 1.77 2duaA1 LYS 270 HG2 0.00 -0.01 -0.17 -0.04 1.46 1.24 2duaA1 LYS 270 HG3 0.00 0.02 0.03 -0.04 1.46 1.47 2duaA1 LYS 270 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 2duaA1 LYS 270 HD3 0.00 0.01 -0.06 -0.04 1.68 1.59 2duaA1 LYS 270 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2duaA1 LYS 270 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2duaA1 GLU 271 H 0.00 0.14 -0.40 -0.55 8.60 7.80 2duaA1 GLU 271 HA 0.00 0.07 0.49 -0.75 4.29 4.11 2duaA1 GLU 271 HB2 0.00 0.18 0.06 -0.04 2.09 2.30 2duaA1 GLU 271 HB3 0.00 0.04 0.01 -0.04 1.99 2.00 2duaA1 GLU 271 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 2duaA1 GLU 271 HG3 0.00 -0.11 0.05 -0.04 2.34 2.25 2duaA1 ILE 272 H 0.00 0.33 -0.22 -0.55 8.25 7.82 2duaA1 ILE 272 HA 0.00 0.06 0.48 -0.75 4.18 3.98 2duaA1 ILE 272 HB 0.01 0.08 0.12 -0.04 1.89 2.05 2duaA1 ILE 272 HG12 0.01 0.18 0.03 -0.04 1.49 1.66 2duaA1 ILE 272 HG13 0.01 -0.01 -0.02 -0.04 1.21 1.15 2duaA1 ILE 272 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.80 2duaA1 ILE 272 HD13 0.00 -0.01 -0.09 -0.04 0.88 0.74 2duaA1 ILE 273 H 0.00 0.54 -0.07 -0.55 8.25 8.17 2duaA1 ILE 273 HA 0.00 0.05 0.35 -0.75 4.18 3.83 2duaA1 ILE 273 HB 0.00 0.07 0.15 -0.04 1.89 2.07 2duaA1 ILE 273 HG12 0.00 -0.00 0.01 -0.04 1.49 1.46 2duaA1 ILE 273 HG13 0.00 0.02 0.04 -0.04 1.21 1.23 2duaA1 ILE 273 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.78 2duaA1 ILE 273 HD13 0.00 -0.02 -0.10 -0.04 0.88 0.73 2duaA1 GLU 274 H 0.00 0.45 -0.28 -0.55 8.60 8.22 2duaA1 GLU 274 HA 0.00 -0.11 0.53 -0.75 4.29 3.97 2duaA1 GLU 274 HB2 0.00 0.13 0.13 -0.04 2.09 2.31 2duaA1 GLU 274 HB3 0.00 -0.03 0.07 -0.04 1.99 1.99 2duaA1 GLU 274 HG2 0.00 -0.08 0.04 -0.04 2.34 2.26 2duaA1 GLU 274 HG3 0.00 0.32 0.15 -0.04 2.34 2.77 2duaA1 LEU 275 H 0.00 0.44 -0.19 -0.55 8.37 8.08 2duaA1 LEU 275 HA 0.00 0.06 0.48 -0.75 4.35 4.13 2duaA1 LEU 275 HB2 0.00 0.09 0.20 -0.04 1.64 1.89 2duaA1 LEU 275 HB3 -0.00 -0.06 0.05 -0.04 1.64 1.58 2duaA1 LEU 275 HG 0.00 0.04 0.08 -0.04 1.64 1.72 2duaA1 LEU 275 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.84 2duaA1 LEU 275 HD23 0.00 -0.01 0.02 -0.04 0.89 0.87 2duaA1 GLN 276 H 0.00 0.31 -0.45 -0.55 8.47 7.79 2duaA1 GLN 276 HA 0.00 0.07 0.57 -0.75 4.36 4.25 2duaA1 GLN 276 HB2 0.00 0.12 0.06 -0.04 2.15 2.29 2duaA1 GLN 276 HB3 0.00 -0.04 0.06 -0.04 2.02 2.01 2duaA1 GLN 276 HG2 -0.00 -0.04 -0.01 -0.04 2.40 2.32 2duaA1 GLN 276 HG3 0.00 0.16 -0.06 -0.04 2.39 2.45 2duaA1 GLN 276 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 2duaA1 GLN 276 HE22 0.00 0.00 -0.02 -0.04 7.69 7.63 2duaA1 GLY 277 H 0.00 0.37 -0.47 -0.55 8.43 7.79 2duaA1 GLY 277 HA2 0.01 0.04 0.32 -0.51 4.01 3.87 2duaA1 GLY 277 HA3 0.01 0.15 0.41 -0.51 4.01 4.06 2duaA1 ASP 278 H 0.01 0.34 0.15 -0.55 8.40 8.35 2duaA1 ASP 278 HA 0.01 0.09 0.35 -0.75 4.63 4.32 2duaA1 ASP 278 HB2 0.01 0.22 0.03 -0.04 2.71 2.93 2duaA1 ASP 278 HB3 0.01 -0.06 -0.01 -0.04 2.70 2.60 2duaA1 GLU 279 H 0.01 0.15 -0.10 -0.55 8.60 8.11 2duaA1 GLU 279 HA 0.01 0.07 0.40 -0.75 4.29 4.01 2duaA1 GLU 279 HB2 0.01 0.01 0.08 -0.04 2.09 2.15 2duaA1 GLU 279 HB3 0.01 0.06 -0.01 -0.04 1.99 2.00 2duaA1 GLU 279 HG2 0.00 0.01 0.03 -0.04 2.34 2.34 2duaA1 GLU 279 HG3 0.00 -0.03 0.07 -0.04 2.34 2.34 2duaA1 ARG 280 H 0.01 0.16 -0.22 -0.55 8.46 7.86 2duaA1 ARG 280 HA 0.02 0.05 0.45 -0.75 4.34 4.11 2duaA1 ARG 280 HB2 0.02 0.00 0.10 -0.04 1.90 1.98 2duaA1 ARG 280 HB3 0.02 0.17 0.16 -0.04 1.80 2.11 2duaA1 ARG 280 HG2 0.03 -0.00 -0.40 -0.04 1.67 1.25 2duaA1 ARG 280 HG3 0.03 -0.04 0.00 -0.04 1.67 1.62 2duaA1 ARG 280 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 2duaA1 ARG 280 HD3 0.01 0.06 0.02 -0.04 3.22 3.28 2duaA1 MET 281 H 0.02 0.45 -0.08 -0.55 8.47 8.31 2duaA1 MET 281 HA 0.03 0.02 0.42 -0.75 4.52 4.24 2duaA1 MET 281 HB2 0.01 0.08 0.10 -0.04 2.15 2.31 2duaA1 MET 281 HB3 0.01 0.06 0.11 -0.04 2.03 2.18 2duaA1 MET 281 HG2 0.02 -0.04 -0.13 -0.04 2.63 2.44 2duaA1 MET 281 HG3 0.02 -0.02 0.07 -0.04 2.56 2.60 2duaA1 MET 281 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.01 2duaA1 ARG 282 H 0.01 0.62 -0.24 -0.55 8.46 8.30 2duaA1 ARG 282 HA 0.01 -0.01 0.49 -0.75 4.34 4.07 2duaA1 ARG 282 HB2 0.01 0.14 0.20 -0.04 1.90 2.20 2duaA1 ARG 282 HB3 0.00 -0.05 0.00 -0.04 1.80 1.71 2duaA1 ARG 282 HG2 0.00 -0.03 0.03 -0.04 1.67 1.63 2duaA1 ARG 282 HG3 0.01 0.07 -0.00 -0.04 1.67 1.71 2duaA1 ARG 282 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 2duaA1 ARG 282 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.10 2duaA1 ALA 283 H 0.01 0.48 -0.07 -0.55 8.40 8.27 2duaA1 ALA 283 HA -0.02 0.02 0.51 -0.75 4.34 4.10 2duaA1 ALA 283 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 2duaA1 VAL 284 H 0.05 0.54 -0.10 -0.55 8.24 8.18 2duaA1 VAL 284 HA 0.23 0.02 0.41 -0.75 4.13 4.04 2duaA1 VAL 284 HB 0.08 0.11 0.18 -0.04 2.12 2.45 2duaA1 VAL 284 HG13 0.16 -0.01 -0.09 -0.04 0.97 0.98 2duaA1 VAL 284 HG23 0.11 0.02 0.02 -0.04 0.95 1.06 2duaA1 GLU 285 H 0.04 0.61 -0.08 -0.55 8.60 8.62 2duaA1 GLU 285 HA 0.04 -0.02 0.37 -0.75 4.29 3.93 2duaA1 GLU 285 HB2 0.01 0.08 0.19 -0.04 2.09 2.33 2duaA1 GLU 285 HB3 0.01 -0.01 -0.07 -0.04 1.99 1.88 2duaA1 GLU 285 HG2 0.02 -0.05 0.04 -0.04 2.34 2.32 2duaA1 GLU 285 HG3 0.02 0.09 0.05 -0.04 2.34 2.46 2duaA1 ALA 286 H -0.02 0.53 -0.14 -0.55 8.40 8.22 2duaA1 ALA 286 HA -0.04 0.01 0.50 -0.75 4.34 4.05 2duaA1 ALA 286 HB3 -0.04 -0.00 0.13 -0.04 1.41 1.45 2duaA1 ARG 287 H -0.17 0.51 -0.16 -0.55 8.46 8.08 2duaA1 ARG 287 HA -0.25 0.16 0.76 -0.75 4.34 4.25 2duaA1 ARG 287 HB2 -1.35 -0.03 -0.05 -0.04 1.90 0.42 2duaA1 ARG 287 HB3 -0.40 -0.08 0.08 -0.04 1.80 1.36 2duaA1 ARG 287 HG2 -0.21 0.89 0.30 -0.04 1.67 2.60 2duaA1 ARG 287 HG3 -0.26 -0.13 -0.04 -0.04 1.67 1.20 2duaA1 ARG 287 HD2 -0.13 -0.05 -0.02 -0.04 3.22 2.98 2duaA1 ARG 287 HD3 -0.08 -0.03 0.06 -0.04 3.22 3.12 2duaA1 TYR 288 H -0.11 0.53 -0.02 -0.55 8.29 8.15 2duaA1 TYR 288 HA -0.00 0.20 1.01 -0.75 4.56 5.02 2duaA1 TYR 288 HB2 -0.00 0.05 0.02 -0.04 3.06 3.09 2duaA1 TYR 288 HB3 -0.00 -0.08 0.10 -0.04 2.98 2.95 2duaA1 TYR 288 HD2 0.00 0.00 0.04 -0.04 7.15 7.15 2duaA1 TYR 288 HE2 0.00 -0.03 -0.04 -0.04 6.85 6.74 2duaA1 LEU 289 H 0.03 0.49 0.08 -0.55 8.37 8.41 2duaA1 LEU 289 HA 0.05 0.01 0.63 -0.75 4.35 4.28 2duaA1 LEU 289 HB2 0.02 0.29 0.33 -0.04 1.64 2.24 2duaA1 LEU 289 HB3 0.01 -0.04 0.08 -0.04 1.64 1.66 2duaA1 LEU 289 HG 0.04 -0.04 0.03 -0.04 1.64 1.62 2duaA1 LEU 289 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 2duaA1 LEU 289 HD23 0.02 -0.00 0.01 -0.04 0.89 0.88 2duaA1 LYS 290 H 0.03 0.20 0.06 -0.55 8.42 8.16 2duaA1 LYS 290 HA 0.01 0.26 0.73 -0.75 4.32 4.56 2duaA1 LYS 290 HB2 0.03 0.01 -0.02 -0.04 1.87 1.85 2duaA1 LYS 290 HB3 0.01 -0.03 -0.00 -0.04 1.79 1.72 2duaA1 LYS 290 HG2 -0.01 0.08 -0.29 -0.04 1.46 1.20 2duaA1 LYS 290 HG3 0.02 -0.02 -0.83 -0.04 1.46 0.59 2duaA1 LYS 290 HD2 0.04 -0.02 -0.07 -0.04 1.69 1.60 2duaA1 LYS 290 HD3 0.01 -0.07 -0.06 -0.04 1.68 1.52 2duaA1 LYS 290 HE2 -0.02 0.24 -0.04 -0.04 2.99 3.13 2duaA1 LYS 290 HE3 0.00 -0.09 -0.01 -0.04 2.99 2.86