============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TRP 18 1.040 33.365 23.000 51.020 -99.200 -91.000 TRP6 18 1.020 31.284 22.167 50.291 -99.200 -91.000 PHE 19 1.000 41.283 21.049 49.493 -99.200 -91.000 PHE 29 1.000 26.666 13.237 41.017 -99.200 -91.000 TYR 30 0.840 30.560 14.749 38.916 -99.200 -91.000 PHE 47 1.000 17.635 27.615 34.517 -99.200 -91.000 HIS 48 0.900 15.041 23.047 36.001 -99.200 -91.000 PHE 53 1.000 15.766 35.710 44.446 -99.200 -91.000 PHE 63 1.000 9.625 31.113 50.342 -99.200 -91.000 HIS 75 0.900 11.500 21.806 51.680 -99.200 -91.000 PHE 82 1.000 7.807 22.936 41.458 -99.200 -91.000 HIS 102 0.900 31.800 14.024 52.560 -99.200 -91.000 PHE 106 1.000 20.374 18.299 51.676 -99.200 -91.000 PHE 112 1.000 33.197 20.922 46.060 -99.200 -91.000 PHE 129 1.000 32.262 25.499 47.002 -99.200 -91.000 PHE 164 1.000 20.552 35.248 36.063 -99.200 -91.000 HIS 176 0.900 20.288 24.156 26.607 -99.200 -91.000 PHE 189 1.000 18.099 7.712 27.618 -99.200 -91.000 PHE 200 1.000 31.361 25.849 28.687 -99.200 -91.000 PHE 204 1.000 23.079 25.592 22.433 -99.200 -91.000 TYR 205 0.840 26.189 30.064 22.688 -99.200 -91.000 PHE 222 1.000 6.412 20.438 25.407 -99.200 -91.000 PHE 229 1.000 25.016 18.621 12.257 -99.200 -91.000 PHE 233 1.000 15.103 17.554 21.105 -99.200 -91.000 TRP 251 1.040 22.593 31.590 19.633 -99.200 -91.000 TRP6 251 1.020 21.250 30.809 21.399 -99.200 -91.000 TYR 265 0.840 28.543 28.230 31.968 -99.200 -91.000 PHE 277 1.000 21.680 31.624 50.159 -99.200 -91.000 PHE 319 1.000 27.941 33.063 11.586 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aryA1 SER 9 HA 0.02 -0.10 0.19 -0.75 4.49 3.85 1aryA1 SER 9 HB2 0.03 0.06 0.32 -0.04 3.95 4.31 1aryA1 SER 9 HB3 0.02 -0.07 0.13 -0.04 3.93 3.96 1aryA1 VAL 10 H 0.03 0.10 0.10 -0.55 8.24 7.92 1aryA1 VAL 10 HA 0.02 -0.05 0.26 -0.75 4.13 3.61 1aryA1 VAL 10 HB 0.05 0.00 -0.30 -0.04 2.12 1.84 1aryA1 VAL 10 HG13 0.04 -0.03 -0.21 -0.04 0.97 0.73 1aryA1 VAL 10 HG23 0.03 -0.02 0.04 -0.04 0.95 0.96 1aryA1 THR 11 H 0.01 0.13 0.14 -0.55 8.28 8.02 1aryA1 THR 11 HA -0.01 0.29 1.00 -0.75 4.39 4.91 1aryA1 THR 11 HB -0.01 -0.09 0.05 -0.04 4.32 4.23 1aryA1 THR 11 HG23 -0.03 0.06 -0.18 -0.04 1.22 1.03 1aryA1 CYS 12 H -0.04 0.77 0.18 -0.55 8.50 8.86 1aryA1 CYS 12 HA 0.03 0.13 0.69 -0.75 4.58 4.67 1aryA1 CYS 12 HB2 -0.14 -0.01 0.02 -0.04 2.97 2.79 1aryA1 CYS 12 HB3 0.06 -0.01 0.06 -0.04 2.97 3.04 1aryA1 PRO 13 HA -0.01 0.09 0.38 -0.51 4.44 4.38 1aryA1 PRO 13 HB2 0.01 -0.01 0.08 -0.04 2.28 2.32 1aryA1 PRO 13 HB3 0.00 0.05 0.08 -0.04 2.02 2.11 1aryA1 PRO 13 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 1aryA1 PRO 13 HG3 0.00 0.06 0.10 -0.04 2.03 2.15 1aryA1 PRO 13 HD2 0.03 0.06 0.21 -0.04 3.68 3.94 1aryA1 PRO 13 HD3 0.02 0.20 0.20 -0.04 3.65 4.03 1aryA1 GLY 14 H -0.05 0.04 -0.34 -0.55 8.43 7.54 1aryA1 GLY 14 HA2 -0.03 0.12 0.47 -0.51 4.01 4.06 1aryA1 GLY 14 HA3 -0.06 -0.02 0.29 -0.51 4.01 3.71 1aryA1 GLY 15 H -0.07 0.73 -0.23 -0.55 8.43 8.31 1aryA1 GLY 15 HA2 -0.05 -0.01 0.26 -0.51 4.01 3.70 1aryA1 GLY 15 HA3 -0.06 0.10 0.49 -0.51 4.01 4.02 1aryA1 GLN 16 H -0.24 -0.01 -0.37 -0.55 8.47 7.29 1aryA1 GLN 16 HA -0.15 0.12 0.53 -0.75 4.36 4.10 1aryA1 GLN 16 HB2 -0.93 -0.07 -0.17 -0.04 2.15 0.93 1aryA1 GLN 16 HB3 -0.41 0.09 0.03 -0.04 2.02 1.69 1aryA1 GLN 16 HG2 -0.87 0.05 -0.04 -0.04 2.40 1.50 1aryA1 GLN 16 HG3 -0.32 0.08 -0.07 -0.04 2.39 2.04 1aryA1 GLN 16 HE21 -0.15 -0.13 -0.05 -0.04 6.97 6.60 1aryA1 GLN 16 HE22 -0.23 0.10 -0.04 -0.04 7.69 7.49 1aryA1 SER 17 H -0.05 0.17 0.18 -0.55 8.46 8.21 1aryA1 SER 17 HA -0.00 0.22 1.07 -0.75 4.49 5.03 1aryA1 SER 17 HB2 0.01 -0.10 0.10 -0.04 3.95 3.92 1aryA1 SER 17 HB3 0.02 0.24 0.00 -0.04 3.93 4.15 1aryA1 THR 18 H 0.07 0.76 0.08 -0.55 8.28 8.65 1aryA1 THR 18 HA 0.13 0.11 0.59 -0.75 4.39 4.47 1aryA1 THR 18 HB 0.37 0.04 -0.42 -0.04 4.32 4.26 1aryA1 THR 18 HG23 0.17 -0.03 -0.32 -0.04 1.22 1.00 1aryA1 SER 19 H 0.09 0.05 0.09 -0.55 8.46 8.14 1aryA1 SER 19 HA 0.04 0.25 0.60 -0.75 4.49 4.63 1aryA1 SER 19 HB2 0.03 -0.04 0.20 -0.04 3.95 4.10 1aryA1 SER 19 HB3 0.03 0.02 0.13 -0.04 3.93 4.07 1aryA1 ASN 20 H 0.07 0.09 0.06 -0.55 8.53 8.20 1aryA1 ASN 20 HA 0.04 0.24 0.80 -0.75 4.76 5.08 1aryA1 ASN 20 HB2 0.02 0.10 -0.11 -0.04 2.88 2.85 1aryA1 ASN 20 HB3 0.04 -0.02 -0.01 -0.04 2.79 2.76 1aryA1 ASN 20 HD21 0.01 0.06 0.01 -0.04 7.03 7.06 1aryA1 ASN 20 HD22 0.01 0.06 -0.01 -0.04 7.74 7.75 1aryA1 SER 21 H 0.04 0.23 0.16 -0.55 8.46 8.35 1aryA1 SER 21 HA 0.06 0.12 0.32 -0.75 4.49 4.23 1aryA1 SER 21 HB2 0.03 0.04 0.07 -0.04 3.95 4.05 1aryA1 SER 21 HB3 0.03 0.07 0.12 -0.04 3.93 4.10 1aryA1 GLN 22 H 0.05 0.07 -0.21 -0.55 8.47 7.83 1aryA1 GLN 22 HA 0.06 0.11 0.36 -0.75 4.36 4.13 1aryA1 GLN 22 HB2 0.05 -0.02 -0.06 -0.04 2.15 2.08 1aryA1 GLN 22 HB3 0.10 0.03 0.01 -0.04 2.02 2.11 1aryA1 GLN 22 HG2 0.03 0.05 0.02 -0.04 2.40 2.47 1aryA1 GLN 22 HG3 0.03 -0.08 0.03 -0.04 2.39 2.34 1aryA1 GLN 22 HE21 0.01 0.08 -0.01 -0.04 6.97 7.01 1aryA1 GLN 22 HE22 0.04 -0.02 -0.01 -0.04 7.69 7.65 1aryA1 CYS 23 H 0.12 0.39 -0.57 -0.55 8.50 7.89 1aryA1 CYS 23 HA 0.40 0.14 0.63 -0.75 4.58 4.99 1aryA1 CYS 23 HB2 0.17 0.11 -0.00 -0.04 2.97 3.20 1aryA1 CYS 23 HB3 0.10 0.03 0.04 -0.04 2.97 3.10 1aryA1 CYS 24 H 0.14 0.40 -0.13 -0.55 8.50 8.36 1aryA1 CYS 24 HA 0.44 0.04 0.19 -0.75 4.58 4.49 1aryA1 CYS 24 HB2 0.08 0.13 0.16 -0.04 2.97 3.30 1aryA1 CYS 24 HB3 0.11 -0.03 0.05 -0.04 2.97 3.06 1aryA1 VAL 25 H -0.06 0.21 -0.21 -0.55 8.24 7.63 1aryA1 VAL 25 HA -0.11 0.05 0.34 -0.75 4.13 3.65 1aryA1 VAL 25 HB -0.19 0.01 0.09 -0.04 2.12 1.99 1aryA1 VAL 25 HG13 -0.76 0.03 -0.05 -0.04 0.97 0.15 1aryA1 VAL 25 HG23 -0.33 0.02 0.01 -0.04 0.95 0.62 1aryA1 TRP 26 H -0.16 0.37 -0.35 -0.55 7.97 7.28 1aryA1 TRP 26 HA -0.51 -0.03 0.26 -0.75 4.62 3.58 1aryA1 TRP 26 HB2 -0.32 0.23 0.12 -0.04 3.23 3.22 1aryA1 TRP 26 HB3 -0.74 0.01 0.04 -0.04 3.23 2.49 1aryA1 TRP 26 HD1 -0.05 0.03 0.13 -0.04 7.22 7.29 1aryA1 TRP 26 HE1 -0.03 0.01 0.01 -0.04 10.20 10.14 1aryA1 TRP 26 HE3 -1.94 -0.01 -0.04 -0.04 7.59 5.56 1aryA1 TRP 26 HZ2 0.01 -0.09 0.01 -0.04 7.44 7.33 1aryA1 TRP 26 HZ3 -0.30 0.01 -0.14 -0.04 7.13 6.67 1aryA1 TRP 26 HH2 0.00 -0.08 -0.19 -0.04 7.19 6.88 1aryA1 PHE 27 H 0.03 0.47 -0.26 -0.55 8.34 8.03 1aryA1 PHE 27 HA 0.12 0.09 0.39 -0.75 4.62 4.47 1aryA1 PHE 27 HB2 0.04 0.12 0.12 -0.04 3.15 3.39 1aryA1 PHE 27 HB3 0.05 -0.03 0.04 -0.04 3.06 3.08 1aryA1 PHE 27 HD2 0.08 0.02 0.00 -0.04 7.28 7.34 1aryA1 PHE 27 HE2 0.08 0.02 -0.18 -0.04 7.38 7.26 1aryA1 PHE 27 HZ 0.08 0.07 -0.22 -0.04 7.32 7.21 1aryA1 ASP 28 H 0.00 0.43 -0.18 -0.55 8.40 8.11 1aryA1 ASP 28 HA 0.07 0.04 0.37 -0.75 4.63 4.36 1aryA1 ASP 28 HB2 -0.11 0.15 0.14 -0.04 2.71 2.85 1aryA1 ASP 28 HB3 0.13 -0.03 0.01 -0.04 2.70 2.77 1aryA1 VAL 29 H -0.32 0.35 -0.06 -0.55 8.24 7.67 1aryA1 VAL 29 HA -0.68 0.03 0.40 -0.75 4.13 3.13 1aryA1 VAL 29 HB -0.29 0.09 0.09 -0.04 2.12 1.97 1aryA1 VAL 29 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 1aryA1 VAL 29 HG23 -0.85 0.04 -0.07 -0.04 0.95 0.03 1aryA1 LEU 30 H 0.13 0.68 -0.17 -0.55 8.37 8.46 1aryA1 LEU 30 HA 0.30 -0.02 0.27 -0.75 4.35 4.15 1aryA1 LEU 30 HB2 0.37 0.05 0.09 -0.04 1.64 2.10 1aryA1 LEU 30 HB3 0.20 0.15 0.17 -0.04 1.64 2.13 1aryA1 LEU 30 HG 0.13 -0.04 -0.23 -0.04 1.64 1.46 1aryA1 LEU 30 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.89 1aryA1 LEU 30 HD23 0.18 0.02 0.02 -0.04 0.89 1.07 1aryA1 ASP 31 H 0.11 0.43 -0.18 -0.55 8.40 8.22 1aryA1 ASP 31 HA 0.10 0.02 0.35 -0.75 4.63 4.34 1aryA1 ASP 31 HB2 0.08 0.09 0.17 -0.04 2.71 3.02 1aryA1 ASP 31 HB3 0.08 -0.06 0.02 -0.04 2.70 2.70 1aryA1 ASP 32 H 0.07 0.54 -0.10 -0.55 8.40 8.36 1aryA1 ASP 32 HA 0.09 -0.02 0.43 -0.75 4.63 4.38 1aryA1 ASP 32 HB2 0.19 0.04 0.14 -0.04 2.71 3.04 1aryA1 ASP 32 HB3 0.08 0.15 0.21 -0.04 2.70 3.10 1aryA1 LEU 33 H 0.10 0.69 -0.07 -0.55 8.37 8.55 1aryA1 LEU 33 HA 0.08 -0.12 0.41 -0.75 4.35 3.96 1aryA1 LEU 33 HB2 0.18 0.17 0.08 -0.04 1.64 2.03 1aryA1 LEU 33 HB3 0.18 -0.02 -0.04 -0.04 1.64 1.72 1aryA1 LEU 33 HG 0.10 0.15 -0.01 -0.04 1.64 1.83 1aryA1 LEU 33 HD13 0.17 -0.00 -0.11 -0.04 0.93 0.95 1aryA1 LEU 33 HD23 -0.20 -0.03 -0.02 -0.04 0.89 0.60 1aryA1 GLN 34 H 0.15 0.62 -0.12 -0.55 8.47 8.57 1aryA1 GLN 34 HA 0.28 0.02 0.34 -0.75 4.36 4.25 1aryA1 GLN 34 HB2 0.10 0.08 0.12 -0.04 2.15 2.41 1aryA1 GLN 34 HB3 0.09 -0.04 -0.04 -0.04 2.02 1.99 1aryA1 GLN 34 HG2 0.12 0.09 0.03 -0.04 2.40 2.60 1aryA1 GLN 34 HG3 0.07 -0.00 -0.04 -0.04 2.39 2.38 1aryA1 GLN 34 HE21 -0.08 0.13 -0.09 -0.04 6.97 6.90 1aryA1 GLN 34 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.58 1aryA1 THR 35 H 0.10 0.57 -0.07 -0.55 8.28 8.33 1aryA1 THR 35 HA 0.06 0.00 0.46 -0.75 4.39 4.15 1aryA1 THR 35 HB 0.07 0.07 0.19 -0.04 4.32 4.61 1aryA1 THR 35 HG23 0.04 -0.02 -0.06 -0.04 1.22 1.14 1aryA1 ASN 36 H 0.08 0.68 -0.03 -0.55 8.53 8.71 1aryA1 ASN 36 HA 0.05 0.18 0.76 -0.75 4.76 4.99 1aryA1 ASN 36 HB2 0.08 0.06 0.23 -0.04 2.88 3.20 1aryA1 ASN 36 HB3 0.06 -0.03 0.04 -0.04 2.79 2.82 1aryA1 ASN 36 HD21 0.04 -0.02 -0.08 -0.04 7.03 6.93 1aryA1 ASN 36 HD22 0.04 0.04 -0.10 -0.04 7.74 7.68 1aryA1 PHE 37 H 0.13 0.17 0.17 -0.55 8.34 8.26 1aryA1 PHE 37 HA -0.12 -0.01 0.34 -0.75 4.62 4.07 1aryA1 PHE 37 HB2 -0.17 -0.06 0.14 -0.04 3.15 3.02 1aryA1 PHE 37 HB3 -0.44 0.12 0.19 -0.04 3.06 2.89 1aryA1 PHE 37 HD2 -0.93 0.01 -0.06 -0.04 7.28 6.26 1aryA1 PHE 37 HE2 -0.14 0.01 -0.05 -0.04 7.38 7.16 1aryA1 PHE 37 HZ -0.06 -0.00 -0.01 -0.04 7.32 7.20 1aryA1 TYR 38 H 0.06 0.68 -0.13 -0.55 8.29 8.34 1aryA1 TYR 38 HA -0.17 0.09 0.67 -0.75 4.56 4.39 1aryA1 TYR 38 HB2 0.04 0.02 0.07 -0.04 3.06 3.14 1aryA1 TYR 38 HB3 -0.02 0.03 0.14 -0.04 2.98 3.08 1aryA1 TYR 38 HD2 -0.03 -0.03 -0.21 -0.04 7.15 6.84 1aryA1 TYR 38 HE2 0.05 -0.07 -0.24 -0.04 6.85 6.55 1aryA1 GLN 39 H 0.03 0.44 -0.60 -0.55 8.47 7.79 1aryA1 GLN 39 HA 0.03 0.16 0.38 -0.75 4.36 4.18 1aryA1 GLN 39 HB2 0.01 0.05 -0.18 -0.04 2.15 1.99 1aryA1 GLN 39 HB3 0.01 -0.06 0.18 -0.04 2.02 2.10 1aryA1 GLN 39 HG2 -0.01 -0.04 0.04 -0.04 2.40 2.35 1aryA1 GLN 39 HG3 -0.05 0.15 -0.10 -0.04 2.39 2.36 1aryA1 GLN 39 HE21 -0.01 -0.06 -0.00 -0.04 6.97 6.85 1aryA1 GLN 39 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 1aryA1 GLY 40 H 0.07 0.39 0.13 -0.55 8.43 8.48 1aryA1 GLY 40 HA2 0.04 -0.09 0.27 -0.51 4.01 3.72 1aryA1 GLY 40 HA3 0.03 0.05 0.58 -0.51 4.01 4.16 1aryA1 SER 41 H 0.10 0.39 -0.04 -0.55 8.46 8.37 1aryA1 SER 41 HA 0.03 -0.03 0.26 -0.75 4.49 4.00 1aryA1 SER 41 HB2 0.01 0.15 0.03 -0.04 3.95 4.09 1aryA1 SER 41 HB3 -0.02 0.03 0.16 -0.04 3.93 4.05 1aryA1 LYS 42 H 0.05 0.50 -0.15 -0.55 8.42 8.26 1aryA1 LYS 42 HA -0.02 0.13 0.49 -0.75 4.32 4.17 1aryA1 LYS 42 HB2 0.01 -0.07 -0.05 -0.04 1.87 1.72 1aryA1 LYS 42 HB3 -0.01 -0.12 -0.02 -0.04 1.79 1.60 1aryA1 LYS 42 HG2 0.02 0.33 -0.05 -0.04 1.46 1.71 1aryA1 LYS 42 HG3 0.00 -0.14 0.01 -0.04 1.46 1.29 1aryA1 LYS 42 HD2 -0.00 -0.08 0.01 -0.04 1.69 1.57 1aryA1 LYS 42 HD3 0.00 0.10 -0.05 -0.04 1.68 1.69 1aryA1 LYS 42 HE2 0.00 -0.11 0.03 -0.04 2.99 2.87 1aryA1 LYS 42 HE3 0.00 -0.08 0.03 -0.04 2.99 2.90 1aryA1 CYS 43 H -0.04 0.18 0.07 -0.55 8.50 8.16 1aryA1 CYS 43 HA -0.11 0.13 0.73 -0.75 4.58 4.58 1aryA1 CYS 43 HB2 -0.08 0.21 -0.37 -0.04 2.97 2.70 1aryA1 CYS 43 HB3 -0.04 -0.04 0.26 -0.04 2.97 3.11 1aryA1 GLU 44 H -0.02 0.14 -0.16 -0.55 8.60 8.01 1aryA1 GLU 44 HA -0.03 0.32 0.85 -0.75 4.29 4.68 1aryA1 GLU 44 HB2 -0.02 0.00 -0.01 -0.04 2.09 2.02 1aryA1 GLU 44 HB3 -0.02 -0.11 0.17 -0.04 1.99 1.98 1aryA1 GLU 44 HG2 -0.02 0.11 -0.08 -0.04 2.34 2.31 1aryA1 GLU 44 HG3 -0.02 -0.11 -0.45 -0.04 2.34 1.72 1aryA1 SER 45 H -0.04 0.29 0.06 -0.55 8.46 8.23 1aryA1 SER 45 HA -0.05 0.02 0.34 -0.75 4.49 4.05 1aryA1 SER 45 HB2 -0.05 0.13 0.08 -0.04 3.95 4.06 1aryA1 SER 45 HB3 -0.04 0.01 0.08 -0.04 3.93 3.93 1aryA1 PRO 46 HA -0.17 -0.04 0.40 -0.51 4.44 4.11 1aryA1 PRO 46 HB2 -0.23 0.07 0.00 -0.04 2.28 2.08 1aryA1 PRO 46 HB3 -1.22 0.02 0.05 -0.04 2.02 0.83 1aryA1 PRO 46 HG2 -0.24 0.21 0.07 -0.04 2.03 2.03 1aryA1 PRO 46 HG3 -0.27 -0.04 0.05 -0.04 2.03 1.73 1aryA1 PRO 46 HD2 -0.06 0.08 -0.19 -0.04 3.68 3.47 1aryA1 PRO 46 HD3 -0.08 0.04 0.04 -0.04 3.65 3.61 1aryA1 VAL 47 H 0.06 0.30 -0.21 -0.55 8.24 7.84 1aryA1 VAL 47 HA 0.23 0.00 0.35 -0.75 4.13 3.96 1aryA1 VAL 47 HB -0.03 0.16 0.06 -0.04 2.12 2.27 1aryA1 VAL 47 HG13 -0.07 -0.00 -0.20 -0.04 0.97 0.65 1aryA1 VAL 47 HG23 -0.22 -0.02 0.10 -0.04 0.95 0.77 1aryA1 ARG 48 H -0.01 0.35 -0.11 -0.55 8.46 8.14 1aryA1 ARG 48 HA -0.01 0.12 0.42 -0.75 4.34 4.11 1aryA1 ARG 48 HB2 -0.04 0.00 0.10 -0.04 1.90 1.92 1aryA1 ARG 48 HB3 -0.05 -0.08 0.08 -0.04 1.80 1.71 1aryA1 ARG 48 HG2 -0.04 0.22 -0.02 -0.04 1.67 1.79 1aryA1 ARG 48 HG3 -0.04 0.08 -0.18 -0.04 1.67 1.49 1aryA1 ARG 48 HD2 -0.07 -0.13 -0.17 -0.04 3.22 2.81 1aryA1 ARG 48 HD3 -0.05 0.10 -0.29 -0.04 3.22 2.94 1aryA1 LYS 49 H 0.01 0.62 -0.11 -0.55 8.42 8.39 1aryA1 LYS 49 HA 0.01 0.01 0.43 -0.75 4.32 4.02 1aryA1 LYS 49 HB2 0.05 0.12 0.12 -0.04 1.87 2.12 1aryA1 LYS 49 HB3 0.05 -0.11 0.02 -0.04 1.79 1.71 1aryA1 LYS 49 HG2 -0.02 0.21 -0.02 -0.04 1.46 1.59 1aryA1 LYS 49 HG3 0.00 -0.10 -0.04 -0.04 1.46 1.29 1aryA1 LYS 49 HD2 0.01 0.03 0.05 -0.04 1.69 1.74 1aryA1 LYS 49 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 1aryA1 LYS 49 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.86 1aryA1 LYS 49 HE3 0.01 -0.06 0.01 -0.04 2.99 2.91 1aryA1 ILE 50 H 0.14 0.66 -0.06 -0.55 8.25 8.44 1aryA1 ILE 50 HA 0.12 -0.10 0.43 -0.75 4.18 3.88 1aryA1 ILE 50 HB 0.32 0.26 0.16 -0.04 1.89 2.58 1aryA1 ILE 50 HG12 0.18 -0.06 -0.01 -0.04 1.49 1.56 1aryA1 ILE 50 HG13 0.20 0.00 -0.08 -0.04 1.21 1.29 1aryA1 ILE 50 HG23 0.16 0.06 -0.15 -0.04 0.93 0.96 1aryA1 ILE 50 HD13 0.06 -0.03 -0.01 -0.04 0.88 0.85 1aryA1 LEU 51 H 0.06 0.58 -0.27 -0.55 8.37 8.20 1aryA1 LEU 51 HA 0.06 -0.03 0.37 -0.75 4.35 3.99 1aryA1 LEU 51 HB2 0.03 0.20 0.18 -0.04 1.64 2.01 1aryA1 LEU 51 HB3 0.04 -0.07 0.02 -0.04 1.64 1.59 1aryA1 LEU 51 HG 0.03 0.06 0.03 -0.04 1.64 1.72 1aryA1 LEU 51 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.87 1aryA1 LEU 51 HD23 0.07 -0.03 0.02 -0.04 0.89 0.91 1aryA1 ARG 52 H 0.02 0.43 -0.17 -0.55 8.46 8.18 1aryA1 ARG 52 HA -0.03 0.02 0.51 -0.75 4.34 4.09 1aryA1 ARG 52 HB2 -0.03 0.15 0.18 -0.04 1.90 2.16 1aryA1 ARG 52 HB3 -0.18 -0.05 -0.01 -0.04 1.80 1.52 1aryA1 ARG 52 HG2 -0.03 -0.05 0.04 -0.04 1.67 1.59 1aryA1 ARG 52 HG3 -0.02 0.15 0.07 -0.04 1.67 1.84 1aryA1 ARG 52 HD2 -0.02 -0.04 0.01 -0.04 3.22 3.12 1aryA1 ARG 52 HD3 -0.02 -0.00 0.00 -0.04 3.22 3.16 1aryA1 ILE 53 H 0.03 0.54 -0.11 -0.55 8.25 8.16 1aryA1 ILE 53 HA 0.06 -0.03 0.34 -0.75 4.18 3.78 1aryA1 ILE 53 HB 0.06 0.18 0.15 -0.04 1.89 2.24 1aryA1 ILE 53 HG12 0.05 -0.07 -0.06 -0.04 1.49 1.36 1aryA1 ILE 53 HG13 0.04 0.15 0.01 -0.04 1.21 1.37 1aryA1 ILE 53 HG23 0.04 -0.04 -0.18 -0.04 0.93 0.72 1aryA1 ILE 53 HD13 0.06 -0.03 -0.16 -0.04 0.88 0.70 1aryA1 VAL 54 H 0.08 0.63 -0.12 -0.55 8.24 8.28 1aryA1 VAL 54 HA 0.09 -0.06 0.37 -0.75 4.13 3.78 1aryA1 VAL 54 HB 0.07 0.10 0.07 -0.04 2.12 2.32 1aryA1 VAL 54 HG13 0.08 0.07 0.05 -0.04 0.97 1.13 1aryA1 VAL 54 HG23 0.06 -0.02 -0.07 -0.04 0.95 0.88 1aryA1 PHE 55 H 0.21 0.41 -0.22 -0.55 8.34 8.19 1aryA1 PHE 55 HA 0.06 0.01 0.31 -0.75 4.62 4.26 1aryA1 PHE 55 HB2 0.01 0.05 0.11 -0.04 3.15 3.28 1aryA1 PHE 55 HB3 -0.02 0.15 0.18 -0.04 3.06 3.34 1aryA1 PHE 55 HD2 0.05 0.00 0.01 -0.04 7.28 7.30 1aryA1 PHE 55 HE2 0.10 0.00 -0.03 -0.04 7.38 7.40 1aryA1 PHE 55 HZ 0.07 -0.04 -0.02 -0.04 7.32 7.29 1aryA1 HIS 56 H 0.11 0.68 -0.03 -0.55 8.41 8.62 1aryA1 HIS 56 HA -0.27 0.01 0.31 -0.75 4.63 3.93 1aryA1 HIS 56 HB2 0.03 0.08 0.04 -0.04 3.26 3.37 1aryA1 HIS 56 HB3 0.02 -0.08 -0.06 -0.04 3.20 3.03 1aryA1 HIS 56 HD2 -0.71 -0.07 -0.25 -0.04 6.97 5.88 1aryA1 HIS 56 HE1 0.10 0.14 0.04 -0.04 7.75 7.99 1aryA1 ASP 57 H 0.12 0.61 -0.34 -0.55 8.40 8.25 1aryA1 ASP 57 HA 0.11 -0.08 0.55 -0.75 4.63 4.46 1aryA1 ASP 57 HB2 0.10 -0.02 0.06 -0.04 2.71 2.80 1aryA1 ASP 57 HB3 0.11 0.19 0.13 -0.04 2.70 3.09 1aryA1 ALA 58 H 0.12 0.60 -0.06 -0.55 8.40 8.51 1aryA1 ALA 58 HA 0.12 -0.05 -0.13 -0.75 4.34 3.53 1aryA1 ALA 58 HB3 0.14 0.02 0.09 -0.04 1.41 1.62 1aryA1 ILE 59 H 0.01 0.63 -0.06 -0.55 8.25 8.28 1aryA1 ILE 59 HA 0.16 0.05 0.34 -0.75 4.18 3.99 1aryA1 ILE 59 HB -0.29 0.07 0.10 -0.04 1.89 1.72 1aryA1 ILE 59 HG12 0.01 -0.09 0.06 -0.04 1.49 1.43 1aryA1 ILE 59 HG13 0.05 0.10 0.18 -0.04 1.21 1.49 1aryA1 ILE 59 HG23 -0.34 -0.00 -0.14 -0.04 0.93 0.41 1aryA1 ILE 59 HD13 0.33 -0.01 0.03 -0.04 0.88 1.19 1aryA1 GLY 60 H 0.08 0.32 -0.66 -0.55 8.43 7.61 1aryA1 GLY 60 HA2 0.02 0.06 0.53 -0.51 4.01 4.12 1aryA1 GLY 60 HA3 0.08 -0.08 0.36 -0.51 4.01 3.87 1aryA1 PHE 61 H 0.10 0.70 0.05 -0.55 8.34 8.64 1aryA1 PHE 61 HA -0.10 0.10 0.56 -0.75 4.62 4.42 1aryA1 PHE 61 HB2 0.00 -0.01 -0.29 -0.04 3.15 2.81 1aryA1 PHE 61 HB3 0.02 0.07 -0.01 -0.04 3.06 3.11 1aryA1 PHE 61 HD2 -0.04 0.07 -0.12 -0.04 7.28 7.14 1aryA1 PHE 61 HE2 -0.07 0.06 0.00 -0.04 7.38 7.33 1aryA1 PHE 61 HZ -0.06 -0.04 -0.00 -0.04 7.32 7.18 1aryA1 SER 62 H -0.54 0.29 0.10 -0.55 8.46 7.77 1aryA1 SER 62 HA -0.26 0.24 0.77 -0.75 4.49 4.49 1aryA1 SER 62 HB2 -0.12 0.18 -0.10 -0.04 3.95 3.87 1aryA1 SER 62 HB3 -0.19 0.04 0.17 -0.04 3.93 3.90 1aryA1 PRO 63 HA -0.26 0.04 0.55 -0.51 4.44 4.26 1aryA1 PRO 63 HB2 -0.10 0.05 0.12 -0.04 2.28 2.30 1aryA1 PRO 63 HB3 -0.10 -0.00 0.11 -0.04 2.02 1.98 1aryA1 PRO 63 HG2 -0.04 0.23 0.09 -0.04 2.03 2.27 1aryA1 PRO 63 HG3 -0.36 -0.02 0.03 -0.04 2.03 1.64 1aryA1 PRO 63 HD2 -0.17 0.26 0.03 -0.04 3.68 3.77 1aryA1 PRO 63 HD3 -0.71 0.17 -0.13 -0.04 3.65 2.94 1aryA1 ALA 64 H -0.11 0.21 -0.11 -0.55 8.40 7.84 1aryA1 ALA 64 HA -0.06 0.06 0.36 -0.75 4.34 3.94 1aryA1 ALA 64 HB3 -0.05 0.02 0.06 -0.04 1.41 1.40 1aryA1 LEU 65 H -0.13 0.15 -0.32 -0.55 8.37 7.53 1aryA1 LEU 65 HA -0.06 0.02 0.29 -0.75 4.35 3.84 1aryA1 LEU 65 HB2 -0.14 0.02 0.11 -0.04 1.64 1.59 1aryA1 LEU 65 HB3 -0.13 0.08 -0.30 -0.04 1.64 1.25 1aryA1 LEU 65 HG -0.06 -0.03 -0.07 -0.04 1.64 1.44 1aryA1 LEU 65 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.76 1aryA1 LEU 65 HD23 -0.10 0.04 0.01 -0.04 0.89 0.80 1aryA1 THR 66 H -0.17 0.38 -0.10 -0.55 8.28 7.85 1aryA1 THR 66 HA -0.07 0.32 0.46 -0.75 4.39 4.35 1aryA1 THR 66 HB -0.14 0.09 0.24 -0.04 4.32 4.47 1aryA1 THR 66 HG23 -0.05 -0.01 -0.02 -0.04 1.22 1.09 1aryA1 ALA 67 H -0.08 0.61 -0.14 -0.55 8.40 8.25 1aryA1 ALA 67 HA -0.03 -0.02 0.24 -0.75 4.34 3.77 1aryA1 ALA 67 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 1aryA1 ALA 68 H -0.04 0.45 -0.25 -0.55 8.40 8.01 1aryA1 ALA 68 HA -0.02 0.03 0.52 -0.75 4.34 4.12 1aryA1 ALA 68 HB3 -0.02 -0.02 0.12 -0.04 1.41 1.45 1aryA1 GLY 69 H -0.02 0.61 -0.50 -0.55 8.43 7.97 1aryA1 GLY 69 HA2 -0.00 -0.02 0.32 -0.51 4.01 3.80 1aryA1 GLY 69 HA3 -0.00 -0.01 0.57 -0.51 4.01 4.06 1aryA1 GLN 70 H -0.02 0.53 -0.14 -0.55 8.47 8.29 1aryA1 GLN 70 HA 0.03 0.12 0.80 -0.75 4.36 4.55 1aryA1 GLN 70 HB2 -0.02 0.04 -0.11 -0.04 2.15 2.02 1aryA1 GLN 70 HB3 0.02 -0.02 0.02 -0.04 2.02 1.99 1aryA1 GLN 70 HG2 0.01 0.03 -0.17 -0.04 2.40 2.22 1aryA1 GLN 70 HG3 -0.01 0.04 -0.13 -0.04 2.39 2.24 1aryA1 GLN 70 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.90 1aryA1 GLN 70 HE22 0.02 -0.00 0.01 -0.04 7.69 7.68 1aryA1 PHE 71 H 0.15 0.10 0.09 -0.55 8.34 8.14 1aryA1 PHE 71 HA -0.03 0.07 0.50 -0.75 4.62 4.41 1aryA1 PHE 71 HB2 -0.02 0.02 0.08 -0.04 3.15 3.20 1aryA1 PHE 71 HB3 -0.02 0.02 0.11 -0.04 3.06 3.14 1aryA1 PHE 71 HD2 -0.01 0.07 -0.03 -0.04 7.28 7.27 1aryA1 PHE 71 HE2 0.01 0.18 -0.14 -0.04 7.38 7.38 1aryA1 PHE 71 HZ 0.03 -0.04 -0.09 -0.04 7.32 7.18 1aryA1 GLY 72 H -0.44 0.16 0.13 -0.55 8.43 7.73 1aryA1 GLY 72 HA2 -0.28 0.15 0.72 -0.51 4.01 4.09 1aryA1 GLY 72 HA3 -0.37 0.06 0.35 -0.51 4.01 3.54 1aryA1 GLY 73 H -2.12 -0.04 -0.15 -0.55 8.43 5.57 1aryA1 GLY 73 HA2 -0.45 -0.00 0.32 -0.51 4.01 3.37 1aryA1 GLY 73 HA3 -0.21 0.34 0.72 -0.51 4.01 4.35 1aryA1 GLY 74 H 0.13 0.13 0.15 -0.55 8.43 8.29 1aryA1 GLY 74 HA2 0.08 0.13 0.73 -0.51 4.01 4.45 1aryA1 GLY 74 HA3 0.15 -0.05 0.34 -0.51 4.01 3.94 1aryA1 GLY 75 H 0.19 0.47 -0.07 -0.55 8.43 8.47 1aryA1 GLY 75 HA2 0.13 0.30 0.16 -0.51 4.01 4.09 1aryA1 GLY 75 HA3 -0.05 0.14 0.13 -0.51 4.01 3.71 1aryA1 ALA 76 H 0.15 0.61 0.21 -0.55 8.40 8.82 1aryA1 ALA 76 HA 0.15 -0.06 0.28 -0.75 4.34 3.95 1aryA1 ALA 76 HB3 0.11 0.03 0.16 -0.04 1.41 1.68 1aryA1 ASP 77 H 0.22 0.55 -0.12 -0.55 8.40 8.50 1aryA1 ASP 77 HA 0.32 0.19 0.64 -0.75 4.63 5.03 1aryA1 ASP 77 HB2 0.27 0.03 0.04 -0.04 2.71 3.01 1aryA1 ASP 77 HB3 0.31 0.24 -0.15 -0.04 2.70 3.06 1aryA1 GLY 78 H 0.16 0.23 -0.15 -0.55 8.43 8.13 1aryA1 GLY 78 HA2 0.14 0.08 0.11 -0.51 4.01 3.84 1aryA1 GLY 78 HA3 0.24 -0.01 0.24 -0.51 4.01 3.96 1aryA1 SER 79 H 0.19 0.20 -0.28 -0.55 8.46 8.02 1aryA1 SER 79 HA 0.25 0.04 0.16 -0.75 4.49 4.18 1aryA1 SER 79 HB2 0.31 0.05 -0.01 -0.04 3.95 4.25 1aryA1 SER 79 HB3 0.25 0.06 0.02 -0.04 3.93 4.22 1aryA1 ILE 80 H 0.10 0.13 -0.24 -0.55 8.25 7.68 1aryA1 ILE 80 HA 0.02 0.08 0.30 -0.75 4.18 3.82 1aryA1 ILE 80 HB 0.08 0.09 -0.04 -0.04 1.89 1.97 1aryA1 ILE 80 HG12 0.01 -0.04 -0.10 -0.04 1.49 1.32 1aryA1 ILE 80 HG13 0.02 0.00 -0.07 -0.04 1.21 1.12 1aryA1 ILE 80 HG23 0.04 -0.00 -0.19 -0.04 0.93 0.73 1aryA1 ILE 80 HD13 0.10 0.02 -0.15 -0.04 0.88 0.82 1aryA1 ILE 81 H -0.03 0.34 -0.46 -0.55 8.25 7.55 1aryA1 ILE 81 HA -0.17 0.12 0.67 -0.75 4.18 4.04 1aryA1 ILE 81 HB -0.50 0.05 0.14 -0.04 1.89 1.54 1aryA1 ILE 81 HG12 -0.20 0.02 -0.07 -0.04 1.49 1.21 1aryA1 ILE 81 HG13 -0.11 -0.09 -0.15 -0.04 1.21 0.82 1aryA1 ILE 81 HG23 -0.92 0.01 -0.10 -0.04 0.93 -0.12 1aryA1 ILE 81 HD13 -0.19 0.00 -0.07 -0.04 0.88 0.58 1aryA1 ALA 82 H -0.01 0.49 0.13 -0.55 8.40 8.46 1aryA1 ALA 82 HA -0.01 0.04 0.32 -0.75 4.34 3.93 1aryA1 ALA 82 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.41 1aryA1 HIS 83 H -0.05 0.63 -0.35 -0.55 8.41 8.10 1aryA1 HIS 83 HA 0.01 0.17 0.86 -0.75 4.63 4.91 1aryA1 HIS 83 HB2 0.02 0.09 0.06 -0.04 3.26 3.40 1aryA1 HIS 83 HB3 0.00 -0.11 0.16 -0.04 3.20 3.21 1aryA1 HIS 83 HD2 0.09 -0.01 -0.38 -0.04 6.97 6.62 1aryA1 HIS 83 HE1 0.03 0.02 -0.04 -0.04 7.75 7.71 1aryA1 SER 84 H -0.07 0.55 -0.36 -0.55 8.46 8.04 1aryA1 SER 84 HA -0.06 0.13 0.38 -0.75 4.49 4.18 1aryA1 SER 84 HB2 -0.05 -0.10 0.02 -0.04 3.95 3.78 1aryA1 SER 84 HB3 -0.08 0.17 0.24 -0.04 3.93 4.22 1aryA1 ASN 85 H -0.02 0.13 -0.28 -0.55 8.53 7.82 1aryA1 ASN 85 HA -0.03 0.06 0.33 -0.75 4.76 4.37 1aryA1 ASN 85 HB2 0.00 0.03 0.02 -0.04 2.88 2.89 1aryA1 ASN 85 HB3 -0.00 0.01 0.06 -0.04 2.79 2.81 1aryA1 ASN 85 HD21 0.06 0.02 -0.02 -0.04 7.03 7.05 1aryA1 ASN 85 HD22 0.02 0.01 -0.08 -0.04 7.74 7.65 1aryA1 ILE 86 H -0.00 0.20 -0.31 -0.55 8.25 7.59 1aryA1 ILE 86 HA -0.05 0.09 0.47 -0.75 4.18 3.94 1aryA1 ILE 86 HB -0.03 0.06 0.12 -0.04 1.89 2.00 1aryA1 ILE 86 HG12 0.06 -0.06 0.04 -0.04 1.49 1.49 1aryA1 ILE 86 HG13 0.02 0.02 0.02 -0.04 1.21 1.22 1aryA1 ILE 86 HG23 0.00 0.00 -0.10 -0.04 0.93 0.79 1aryA1 ILE 86 HD13 0.02 -0.00 -0.10 -0.04 0.88 0.76 1aryA1 GLU 87 H -0.16 0.55 0.08 -0.55 8.60 8.52 1aryA1 GLU 87 HA -1.45 0.08 0.30 -0.75 4.29 2.47 1aryA1 GLU 87 HB2 -0.14 0.08 0.05 -0.04 2.09 2.03 1aryA1 GLU 87 HB3 -0.24 -0.01 -0.01 -0.04 1.99 1.69 1aryA1 GLU 87 HG2 -0.29 0.06 -0.05 -0.04 2.34 2.02 1aryA1 GLU 87 HG3 -0.05 0.07 0.00 -0.04 2.34 2.32 1aryA1 LEU 88 H -0.15 0.67 -0.03 -0.55 8.37 8.31 1aryA1 LEU 88 HA -0.06 0.11 0.53 -0.75 4.35 4.18 1aryA1 LEU 88 HB2 -0.05 0.11 0.03 -0.04 1.64 1.69 1aryA1 LEU 88 HB3 -0.02 -0.09 0.14 -0.04 1.64 1.62 1aryA1 LEU 88 HG -0.06 0.07 0.12 -0.04 1.64 1.72 1aryA1 LEU 88 HD13 -0.02 -0.05 -0.03 -0.04 0.93 0.79 1aryA1 LEU 88 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 1aryA1 ALA 89 H -0.19 0.31 -0.60 -0.55 8.40 7.37 1aryA1 ALA 89 HA 0.01 0.05 0.62 -0.75 4.34 4.27 1aryA1 ALA 89 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 1aryA1 PHE 90 H -0.11 0.37 -0.19 -0.55 8.34 7.86 1aryA1 PHE 90 HA -0.00 0.05 0.48 -0.75 4.62 4.40 1aryA1 PHE 90 HB2 -0.01 0.08 0.09 -0.04 3.15 3.27 1aryA1 PHE 90 HB3 -0.03 -0.14 0.05 -0.04 3.06 2.91 1aryA1 PHE 90 HD2 -0.02 -0.02 -0.03 -0.04 7.28 7.16 1aryA1 PHE 90 HE2 0.00 0.00 -0.10 -0.04 7.38 7.25 1aryA1 PHE 90 HZ 0.02 0.28 -0.35 -0.04 7.32 7.23 1aryA1 PRO 91 HA 0.06 0.12 0.39 -0.51 4.44 4.51 1aryA1 PRO 91 HB2 0.02 0.00 0.02 -0.04 2.28 2.28 1aryA1 PRO 91 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 1aryA1 PRO 91 HG2 0.01 -0.01 0.11 -0.04 2.03 2.09 1aryA1 PRO 91 HG3 0.00 0.04 0.10 -0.04 2.03 2.14 1aryA1 PRO 91 HD2 0.05 0.03 0.27 -0.04 3.68 3.99 1aryA1 PRO 91 HD3 0.08 0.23 0.22 -0.04 3.65 4.13 1aryA1 ALA 92 H 0.08 0.11 -0.19 -0.55 8.40 7.85 1aryA1 ALA 92 HA 0.14 0.11 0.64 -0.75 4.34 4.47 1aryA1 ALA 92 HB3 0.07 0.01 0.02 -0.04 1.41 1.47 1aryA1 ASN 93 H 0.13 0.46 -0.51 -0.55 8.53 8.07 1aryA1 ASN 93 HA 0.23 0.23 0.88 -0.75 4.76 5.35 1aryA1 ASN 93 HB2 0.09 0.17 0.06 -0.04 2.88 3.16 1aryA1 ASN 93 HB3 0.07 -0.13 0.16 -0.04 2.79 2.84 1aryA1 ASN 93 HD21 0.14 -0.03 -0.10 -0.04 7.03 7.00 1aryA1 ASN 93 HD22 -0.03 0.52 0.03 -0.04 7.74 8.22 1aryA1 GLY 94 H 0.10 0.17 -0.32 -0.55 8.43 7.84 1aryA1 GLY 94 HA2 0.05 0.08 0.57 -0.51 4.01 4.20 1aryA1 GLY 94 HA3 0.06 0.04 0.30 -0.51 4.01 3.90 1aryA1 GLY 95 H 0.04 0.12 0.17 -0.55 8.43 8.21 1aryA1 GLY 95 HA2 0.04 -0.01 0.30 -0.51 4.01 3.83 1aryA1 GLY 95 HA3 0.04 0.09 0.40 -0.51 4.01 4.03 1aryA1 LEU 96 H 0.04 0.11 -0.13 -0.55 8.37 7.84 1aryA1 LEU 96 HA 0.04 0.23 0.87 -0.75 4.35 4.73 1aryA1 LEU 96 HB2 0.04 0.15 -0.04 -0.04 1.64 1.76 1aryA1 LEU 96 HB3 0.04 -0.08 -0.03 -0.04 1.64 1.52 1aryA1 LEU 96 HG 0.06 0.19 -0.49 -0.04 1.64 1.36 1aryA1 LEU 96 HD13 0.10 0.02 -0.10 -0.04 0.93 0.91 1aryA1 LEU 96 HD23 0.03 0.01 -0.12 -0.04 0.89 0.77 1aryA1 THR 97 H 0.02 0.08 0.08 -0.55 8.28 7.91 1aryA1 THR 97 HA -0.00 0.09 0.29 -0.75 4.39 4.02 1aryA1 THR 97 HB 0.01 0.00 0.02 -0.04 4.32 4.32 1aryA1 THR 97 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.18 1aryA1 ASP 98 H 0.02 0.12 -0.22 -0.55 8.40 7.77 1aryA1 ASP 98 HA 0.02 0.07 0.36 -0.75 4.63 4.32 1aryA1 ASP 98 HB2 0.03 0.03 0.01 -0.04 2.71 2.74 1aryA1 ASP 98 HB3 0.03 0.06 -0.01 -0.04 2.70 2.73 1aryA1 THR 99 H 0.05 0.19 -0.22 -0.55 8.28 7.75 1aryA1 THR 99 HA 0.17 0.07 0.51 -0.75 4.39 4.39 1aryA1 THR 99 HB 0.08 0.11 0.09 -0.04 4.32 4.56 1aryA1 THR 99 HG23 0.27 -0.00 -0.08 -0.04 1.22 1.36 1aryA1 ILE 100 H 0.02 0.60 -0.06 -0.55 8.25 8.26 1aryA1 ILE 100 HA -0.05 0.00 0.37 -0.75 4.18 3.75 1aryA1 ILE 100 HB -0.02 0.06 0.06 -0.04 1.89 1.95 1aryA1 ILE 100 HG12 0.01 0.08 -0.08 -0.04 1.49 1.46 1aryA1 ILE 100 HG13 -0.01 0.02 -0.12 -0.04 1.21 1.06 1aryA1 ILE 100 HG23 -0.09 -0.01 -0.10 -0.04 0.93 0.69 1aryA1 ILE 100 HD13 -0.02 -0.01 -0.17 -0.04 0.88 0.65 1aryA1 GLU 101 H -0.01 0.54 -0.19 -0.55 8.60 8.40 1aryA1 GLU 101 HA -0.05 0.01 0.41 -0.75 4.29 3.91 1aryA1 GLU 101 HB2 0.00 0.11 0.13 -0.04 2.09 2.30 1aryA1 GLU 101 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.92 1aryA1 GLU 101 HG2 -0.02 0.15 0.06 -0.04 2.34 2.49 1aryA1 GLU 101 HG3 -0.01 -0.03 -0.01 -0.04 2.34 2.24 1aryA1 ALA 102 H 0.03 0.46 -0.13 -0.55 8.40 8.21 1aryA1 ALA 102 HA 0.03 0.01 0.39 -0.75 4.34 4.01 1aryA1 ALA 102 HB3 0.17 0.04 0.13 -0.04 1.41 1.71 1aryA1 LEU 103 H -0.08 0.51 -0.21 -0.55 8.37 8.05 1aryA1 LEU 103 HA -0.23 0.02 0.38 -0.75 4.35 3.76 1aryA1 LEU 103 HB2 -0.14 0.11 0.12 -0.04 1.64 1.69 1aryA1 LEU 103 HB3 -0.14 -0.08 -0.02 -0.04 1.64 1.36 1aryA1 LEU 103 HG -0.35 0.10 0.02 -0.04 1.64 1.36 1aryA1 LEU 103 HD13 -0.07 -0.02 -0.10 -0.04 0.93 0.70 1aryA1 LEU 103 HD23 -0.55 -0.01 -0.05 -0.04 0.89 0.24 1aryA1 ARG 104 H -0.12 0.56 -0.15 -0.55 8.46 8.21 1aryA1 ARG 104 HA -0.22 -0.05 0.32 -0.75 4.34 3.63 1aryA1 ARG 104 HB2 -0.20 0.10 0.13 -0.04 1.90 1.89 1aryA1 ARG 104 HB3 -0.07 0.13 0.16 -0.04 1.80 1.98 1aryA1 ARG 104 HG2 0.04 -0.05 -0.12 -0.04 1.67 1.50 1aryA1 ARG 104 HG3 -0.22 -0.04 0.00 -0.04 1.67 1.37 1aryA1 ARG 104 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.13 1aryA1 ARG 104 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.13 1aryA1 ALA 105 H -0.02 0.49 -0.19 -0.55 8.40 8.14 1aryA1 ALA 105 HA 0.02 -0.01 0.39 -0.75 4.34 3.99 1aryA1 ALA 105 HB3 0.00 0.04 0.09 -0.04 1.41 1.51 1aryA1 VAL 106 H -0.00 0.41 -0.16 -0.55 8.24 7.93 1aryA1 VAL 106 HA 0.09 0.01 0.38 -0.75 4.13 3.86 1aryA1 VAL 106 HB -0.02 0.10 0.15 -0.04 2.12 2.31 1aryA1 VAL 106 HG13 0.10 -0.02 -0.06 -0.04 0.97 0.95 1aryA1 VAL 106 HG23 -0.02 0.05 0.03 -0.04 0.95 0.97 1aryA1 GLY 107 H 0.11 0.59 -0.12 -0.55 8.43 8.46 1aryA1 GLY 107 HA2 0.12 -0.06 0.27 -0.51 4.01 3.83 1aryA1 GLY 107 HA3 0.33 0.03 0.27 -0.51 4.01 4.13 1aryA1 ILE 108 H 0.16 0.63 -0.02 -0.55 8.25 8.47 1aryA1 ILE 108 HA -0.00 0.00 0.43 -0.75 4.18 3.86 1aryA1 ILE 108 HB 0.06 0.13 0.19 -0.04 1.89 2.22 1aryA1 ILE 108 HG12 0.07 -0.05 0.04 -0.04 1.49 1.51 1aryA1 ILE 108 HG13 0.26 -0.01 0.07 -0.04 1.21 1.50 1aryA1 ILE 108 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.76 1aryA1 ILE 108 HD13 0.10 -0.02 -0.05 -0.04 0.88 0.87 1aryA1 ASN 109 H -0.00 0.59 -0.11 -0.55 8.53 8.46 1aryA1 ASN 109 HA -0.10 0.00 0.41 -0.75 4.76 4.32 1aryA1 ASN 109 HB2 -0.13 0.07 0.13 -0.04 2.88 2.90 1aryA1 ASN 109 HB3 -0.26 -0.07 0.02 -0.04 2.79 2.44 1aryA1 ASN 109 HD21 -0.02 -0.08 -0.03 -0.04 7.03 6.86 1aryA1 ASN 109 HD22 -0.04 -0.04 -0.08 -0.04 7.74 7.54 1aryA1 HIS 110 H 0.01 0.51 -0.17 -0.55 8.41 8.22 1aryA1 HIS 110 HA -0.11 0.16 0.89 -0.75 4.63 4.82 1aryA1 HIS 110 HB2 -0.15 0.12 0.07 -0.04 3.26 3.26 1aryA1 HIS 110 HB3 -0.27 -0.10 -0.00 -0.04 3.20 2.78 1aryA1 HIS 110 HD2 -0.05 0.10 0.04 -0.04 6.97 7.02 1aryA1 HIS 110 HE1 -0.04 -0.01 -0.14 -0.04 7.75 7.51 1aryA1 GLY 111 H -0.05 0.38 -0.18 -0.55 8.43 8.03 1aryA1 GLY 111 HA2 -0.08 0.02 0.31 -0.51 4.01 3.75 1aryA1 GLY 111 HA3 -0.08 0.01 0.41 -0.51 4.01 3.84 1aryA1 VAL 112 H -0.08 0.31 0.01 -0.55 8.24 7.93 1aryA1 VAL 112 HA -0.13 0.14 0.82 -0.75 4.13 4.21 1aryA1 VAL 112 HB -0.09 -0.07 0.02 -0.04 2.12 1.94 1aryA1 VAL 112 HG13 -0.82 0.03 -0.22 -0.04 0.97 -0.09 1aryA1 VAL 112 HG23 -0.08 0.01 -0.11 -0.04 0.95 0.73 1aryA1 SER 113 H 0.08 0.09 0.13 -0.55 8.46 8.21 1aryA1 SER 113 HA -0.16 0.15 0.50 -0.75 4.49 4.22 1aryA1 SER 113 HB2 -0.00 0.02 -0.02 -0.04 3.95 3.90 1aryA1 SER 113 HB3 0.00 0.06 0.09 -0.04 3.93 4.05 1aryA1 PHE 114 H -0.19 0.24 0.18 -0.55 8.34 8.02 1aryA1 PHE 114 HA 0.06 0.10 0.45 -0.75 4.62 4.47 1aryA1 PHE 114 HB2 0.04 0.10 0.17 -0.04 3.15 3.43 1aryA1 PHE 114 HB3 0.04 -0.04 0.07 -0.04 3.06 3.09 1aryA1 PHE 114 HD2 0.01 0.01 0.03 -0.04 7.28 7.29 1aryA1 PHE 114 HE2 -0.03 0.03 0.02 -0.04 7.38 7.37 1aryA1 PHE 114 HZ -0.02 0.03 -0.00 -0.04 7.32 7.28 1aryA1 GLY 115 H 0.16 0.23 -0.30 -0.55 8.43 7.97 1aryA1 GLY 115 HA2 0.13 -0.03 0.26 -0.51 4.01 3.85 1aryA1 GLY 115 HA3 0.08 0.24 0.08 -0.51 4.01 3.89 1aryA1 ASP 116 H 0.11 0.08 -0.26 -0.55 8.40 7.77 1aryA1 ASP 116 HA 0.04 0.17 0.51 -0.75 4.63 4.59 1aryA1 ASP 116 HB2 0.37 0.06 0.14 -0.04 2.71 3.24 1aryA1 ASP 116 HB3 0.22 0.03 0.05 -0.04 2.70 2.96 1aryA1 LEU 117 H 0.28 0.51 -0.23 -0.55 8.37 8.39 1aryA1 LEU 117 HA 0.41 -0.01 0.24 -0.75 4.35 4.23 1aryA1 LEU 117 HB2 0.26 0.02 -0.03 -0.04 1.64 1.86 1aryA1 LEU 117 HB3 0.24 0.08 0.11 -0.04 1.64 2.03 1aryA1 LEU 117 HG 0.08 -0.00 -0.28 -0.04 1.64 1.39 1aryA1 LEU 117 HD13 0.15 -0.01 -0.05 -0.04 0.93 0.98 1aryA1 LEU 117 HD23 0.11 -0.00 -0.04 -0.04 0.89 0.91 1aryA1 ILE 118 H 0.14 0.48 -0.24 -0.55 8.25 8.08 1aryA1 ILE 118 HA 0.05 0.01 0.38 -0.75 4.18 3.87 1aryA1 ILE 118 HB 0.09 0.12 0.10 -0.04 1.89 2.15 1aryA1 ILE 118 HG12 0.03 -0.03 -0.05 -0.04 1.49 1.40 1aryA1 ILE 118 HG13 0.08 0.13 0.04 -0.04 1.21 1.42 1aryA1 ILE 118 HG23 0.07 0.01 -0.16 -0.04 0.93 0.80 1aryA1 ILE 118 HD13 0.06 -0.04 -0.09 -0.04 0.88 0.77 1aryA1 GLN 119 H 0.10 0.38 -0.24 -0.55 8.47 8.17 1aryA1 GLN 119 HA 0.05 0.04 0.39 -0.75 4.36 4.09 1aryA1 GLN 119 HB2 0.14 0.09 0.26 -0.04 2.15 2.60 1aryA1 GLN 119 HB3 0.12 -0.04 0.11 -0.04 2.02 2.17 1aryA1 GLN 119 HG2 0.04 0.19 0.15 -0.04 2.40 2.74 1aryA1 GLN 119 HG3 -0.02 0.04 0.11 -0.04 2.39 2.48 1aryA1 GLN 119 HE21 0.06 0.01 -0.04 -0.04 6.97 6.96 1aryA1 GLN 119 HE22 0.06 -0.00 0.04 -0.04 7.69 7.75 1aryA1 PHE 120 H 0.11 0.57 -0.06 -0.55 8.34 8.40 1aryA1 PHE 120 HA -0.74 0.02 0.34 -0.75 4.62 3.48 1aryA1 PHE 120 HB2 -1.07 0.02 0.04 -0.04 3.15 2.09 1aryA1 PHE 120 HB3 -0.17 0.07 0.09 -0.04 3.06 3.01 1aryA1 PHE 120 HD2 -1.45 0.00 -0.12 -0.04 7.28 5.67 1aryA1 PHE 120 HE2 -0.23 -0.01 -0.18 -0.04 7.38 6.91 1aryA1 PHE 120 HZ -0.08 0.09 -0.05 -0.04 7.32 7.23 1aryA1 ALA 121 H 0.09 0.71 -0.07 -0.55 8.40 8.58 1aryA1 ALA 121 HA 0.00 -0.03 0.25 -0.75 4.34 3.80 1aryA1 ALA 121 HB3 0.02 0.00 0.05 -0.04 1.41 1.45 1aryA1 THR 122 H -0.00 0.44 -0.40 -0.55 8.28 7.77 1aryA1 THR 122 HA 0.03 -0.01 0.42 -0.75 4.39 4.08 1aryA1 THR 122 HB -0.01 0.17 0.16 -0.04 4.32 4.60 1aryA1 THR 122 HG23 -0.00 -0.02 -0.08 -0.04 1.22 1.07 1aryA1 ALA 123 H -0.16 0.51 -0.03 -0.55 8.40 8.18 1aryA1 ALA 123 HA -0.13 -0.01 0.37 -0.75 4.34 3.81 1aryA1 ALA 123 HB3 -0.23 0.02 0.06 -0.04 1.41 1.21 1aryA1 VAL 124 H -0.45 0.58 -0.04 -0.55 8.24 7.78 1aryA1 VAL 124 HA -0.27 0.06 0.31 -0.75 4.13 3.48 1aryA1 VAL 124 HB -0.18 -0.00 0.03 -0.04 2.12 1.93 1aryA1 VAL 124 HG13 -0.06 -0.01 -0.13 -0.04 0.97 0.73 1aryA1 VAL 124 HG23 -0.91 0.01 -0.03 -0.04 0.95 -0.02 1aryA1 GLY 125 H -0.10 0.62 -0.18 -0.55 8.43 8.22 1aryA1 GLY 125 HA2 -0.94 -0.01 0.30 -0.51 4.01 2.85 1aryA1 GLY 125 HA3 -0.25 0.02 0.32 -0.51 4.01 3.58 1aryA1 MET 126 H -0.15 0.57 -0.09 -0.55 8.47 8.25 1aryA1 MET 126 HA -0.16 -0.02 0.39 -0.75 4.52 3.98 1aryA1 MET 126 HB2 -0.14 0.15 0.18 -0.04 2.15 2.29 1aryA1 MET 126 HB3 -0.20 -0.03 0.06 -0.04 2.03 1.82 1aryA1 MET 126 HG2 -0.14 -0.04 0.03 -0.04 2.63 2.44 1aryA1 MET 126 HG3 -0.08 0.08 0.07 -0.04 2.56 2.59 1aryA1 MET 126 HE3 -0.81 -0.00 -0.02 -0.04 2.10 1.23 1aryA1 SER 127 H -0.18 0.40 -0.37 -0.55 8.46 7.77 1aryA1 SER 127 HA -0.11 -0.00 0.23 -0.75 4.49 3.86 1aryA1 SER 127 HB2 -0.09 0.06 -0.20 -0.04 3.95 3.68 1aryA1 SER 127 HB3 -0.14 0.04 0.05 -0.04 3.93 3.83 1aryA1 ASN 128 H -0.20 0.49 -0.42 -0.55 8.53 7.85 1aryA1 ASN 128 HA -0.09 0.05 0.62 -0.75 4.76 4.58 1aryA1 ASN 128 HB2 -0.23 0.09 -0.13 -0.04 2.88 2.57 1aryA1 ASN 128 HB3 -0.12 0.04 -0.23 -0.04 2.79 2.44 1aryA1 ASN 128 HD21 -0.33 -0.19 -0.12 -0.04 7.03 6.35 1aryA1 ASN 128 HD22 -0.63 0.09 -0.08 -0.04 7.74 7.08 1aryA1 CYS 129 H -0.11 0.54 -0.27 -0.55 8.50 8.11 1aryA1 CYS 129 HA -0.05 0.18 0.89 -0.75 4.58 4.85 1aryA1 CYS 129 HB2 -0.08 0.04 0.16 -0.04 2.97 3.05 1aryA1 CYS 129 HB3 -0.02 -0.00 -0.07 -0.04 2.97 2.83 1aryA1 PRO 130 HA -0.00 0.16 0.50 -0.51 4.44 4.58 1aryA1 PRO 130 HB2 0.01 -0.08 -0.08 -0.04 2.28 2.09 1aryA1 PRO 130 HB3 -0.00 -0.02 0.04 -0.04 2.02 1.99 1aryA1 PRO 130 HG2 0.00 0.06 0.22 -0.04 2.03 2.27 1aryA1 PRO 130 HG3 -0.01 -0.03 0.13 -0.04 2.03 2.08 1aryA1 PRO 130 HD2 -0.02 0.26 0.46 -0.04 3.68 4.34 1aryA1 PRO 130 HD3 -0.02 0.18 0.21 -0.04 3.65 3.98 1aryA1 GLY 131 H 0.02 0.53 0.23 -0.55 8.43 8.66 1aryA1 GLY 131 HA2 0.05 -0.21 0.43 -0.51 4.01 3.77 1aryA1 GLY 131 HA3 0.09 0.21 0.77 -0.51 4.01 4.56 1aryA1 SER 132 H 0.00 0.39 -0.08 -0.55 8.46 8.23 1aryA1 SER 132 HA -0.10 0.04 0.48 -0.75 4.49 4.15 1aryA1 SER 132 HB2 -0.12 0.03 0.01 -0.04 3.95 3.83 1aryA1 SER 132 HB3 -0.27 -0.03 0.03 -0.04 3.93 3.62 1aryA1 PRO 133 HA 0.00 0.05 0.56 -0.51 4.44 4.55 1aryA1 PRO 133 HB2 0.02 0.01 -0.06 -0.04 2.28 2.21 1aryA1 PRO 133 HB3 0.06 -0.03 0.01 -0.04 2.02 2.02 1aryA1 PRO 133 HG2 -0.01 -0.01 -0.09 -0.04 2.03 1.88 1aryA1 PRO 133 HG3 0.14 0.10 0.07 -0.04 2.03 2.30 1aryA1 PRO 133 HD2 -0.48 0.09 0.21 -0.04 3.68 3.45 1aryA1 PRO 133 HD3 0.09 0.17 0.18 -0.04 3.65 4.04 1aryA1 ARG 134 H -0.01 0.08 0.06 -0.55 8.46 8.04 1aryA1 ARG 134 HA -0.05 0.24 0.67 -0.75 4.34 4.45 1aryA1 ARG 134 HB2 -0.01 -0.13 0.12 -0.04 1.90 1.84 1aryA1 ARG 134 HB3 -0.02 0.07 -0.07 -0.04 1.80 1.74 1aryA1 ARG 134 HG2 -0.03 0.28 -0.19 -0.04 1.67 1.69 1aryA1 ARG 134 HG3 -0.02 -0.10 -0.08 -0.04 1.67 1.43 1aryA1 ARG 134 HD2 -0.00 -0.08 -0.11 -0.04 3.22 2.98 1aryA1 ARG 134 HD3 -0.00 -0.12 -0.04 -0.04 3.22 3.01 1aryA1 LEU 135 H -0.07 0.26 0.05 -0.55 8.37 8.06 1aryA1 LEU 135 HA -0.04 -0.02 0.43 -0.75 4.35 3.97 1aryA1 LEU 135 HB2 -0.08 0.05 0.11 -0.04 1.64 1.68 1aryA1 LEU 135 HB3 -0.06 0.12 -0.07 -0.04 1.64 1.59 1aryA1 LEU 135 HG -0.11 -0.04 -0.00 -0.04 1.64 1.45 1aryA1 LEU 135 HD13 -0.07 0.01 -0.12 -0.04 0.93 0.71 1aryA1 LEU 135 HD23 -0.08 0.02 -0.09 -0.04 0.89 0.69 1aryA1 GLU 136 H -0.03 0.08 0.14 -0.55 8.60 8.24 1aryA1 GLU 136 HA -0.00 0.04 0.50 -0.75 4.29 4.07 1aryA1 GLU 136 HB2 -0.03 0.04 0.09 -0.04 2.09 2.15 1aryA1 GLU 136 HB3 -0.03 0.02 0.08 -0.04 1.99 2.01 1aryA1 GLU 136 HG2 -0.06 -0.04 -0.26 -0.04 2.34 1.94 1aryA1 GLU 136 HG3 -0.04 -0.05 0.01 -0.04 2.34 2.22 1aryA1 PHE 137 H 0.02 0.10 0.12 -0.55 8.34 8.03 1aryA1 PHE 137 HA -0.13 0.20 0.66 -0.75 4.62 4.59 1aryA1 PHE 137 HB2 -0.12 0.16 -0.16 -0.04 3.15 2.99 1aryA1 PHE 137 HB3 -0.12 -0.06 -0.15 -0.04 3.06 2.69 1aryA1 PHE 137 HD2 -0.21 0.07 -0.13 -0.04 7.28 6.97 1aryA1 PHE 137 HE2 -1.12 0.02 -0.02 -0.04 7.38 6.21 1aryA1 PHE 137 HZ -2.88 -0.09 -0.10 -0.04 7.32 4.20 1aryA1 LEU 138 H -0.48 0.31 0.08 -0.55 8.37 7.74 1aryA1 LEU 138 HA -0.49 0.17 0.90 -0.75 4.35 4.18 1aryA1 LEU 138 HB2 -0.26 0.04 -0.01 -0.04 1.64 1.36 1aryA1 LEU 138 HB3 -0.27 0.02 -0.15 -0.04 1.64 1.20 1aryA1 LEU 138 HG -0.15 0.07 -0.19 -0.04 1.64 1.33 1aryA1 LEU 138 HD13 -0.14 -0.04 -0.20 -0.04 0.93 0.51 1aryA1 LEU 138 HD23 -0.10 0.01 -0.12 -0.04 0.89 0.63 1aryA1 THR 139 H -0.41 0.65 0.34 -0.55 8.28 8.30 1aryA1 THR 139 HA -0.37 0.11 0.89 -0.75 4.39 4.27 1aryA1 THR 139 HB -0.80 0.03 -0.15 -0.04 4.32 3.36 1aryA1 THR 139 HG23 -0.05 0.06 -0.10 -0.04 1.22 1.09 1aryA1 GLY 140 H -0.02 0.12 0.19 -0.55 8.43 8.16 1aryA1 GLY 140 HA2 -0.00 0.02 0.33 -0.51 4.01 3.84 1aryA1 GLY 140 HA3 -0.06 0.23 0.92 -0.51 4.01 4.60 1aryA1 ARG 141 H -0.19 0.01 -0.01 -0.55 8.46 7.72 1aryA1 ARG 141 HA -0.33 0.09 0.46 -0.75 4.34 3.81 1aryA1 ARG 141 HB2 -0.23 -0.24 0.04 -0.04 1.90 1.43 1aryA1 ARG 141 HB3 -0.54 0.18 -0.01 -0.04 1.80 1.40 1aryA1 ARG 141 HG2 -1.70 0.06 -0.06 -0.04 1.67 -0.06 1aryA1 ARG 141 HG3 -0.50 -0.12 -0.08 -0.04 1.67 0.93 1aryA1 ARG 141 HD2 -0.25 -0.22 -0.27 -0.04 3.22 2.44 1aryA1 ARG 141 HD3 -0.53 0.39 0.04 -0.04 3.22 3.08 1aryA1 SER 142 H 0.24 0.15 0.20 -0.55 8.46 8.49 1aryA1 SER 142 HA 0.06 0.02 0.50 -0.75 4.49 4.32 1aryA1 SER 142 HB2 0.14 0.05 0.17 -0.04 3.95 4.27 1aryA1 SER 142 HB3 0.22 0.11 0.12 -0.04 3.93 4.34 1aryA1 ASN 143 H 0.03 0.12 0.20 -0.55 8.53 8.33 1aryA1 ASN 143 HA 0.02 0.01 0.55 -0.75 4.76 4.59 1aryA1 ASN 143 HB2 -0.07 0.00 0.13 -0.04 2.88 2.91 1aryA1 ASN 143 HB3 -0.05 0.04 0.07 -0.04 2.79 2.80 1aryA1 ASN 143 HD21 -0.37 0.02 0.01 -0.04 7.03 6.65 1aryA1 ASN 143 HD22 -0.14 0.03 -0.04 -0.04 7.74 7.55 1aryA1 SER 144 H 0.07 -0.00 -0.11 -0.55 8.46 7.86 1aryA1 SER 144 HA 0.07 0.09 0.62 -0.75 4.49 4.52 1aryA1 SER 144 HB2 0.06 0.07 -0.06 -0.04 3.95 3.98 1aryA1 SER 144 HB3 0.04 -0.01 0.06 -0.04 3.93 3.98 1aryA1 SER 145 H 0.18 0.22 0.23 -0.55 8.46 8.54 1aryA1 SER 145 HA 0.17 0.14 0.66 -0.75 4.49 4.71 1aryA1 SER 145 HB2 0.27 0.03 0.05 -0.04 3.95 4.26 1aryA1 SER 145 HB3 0.23 0.20 -0.20 -0.04 3.93 4.11 1aryA1 GLN 146 H 0.17 0.19 0.15 -0.55 8.47 8.43 1aryA1 GLN 146 HA -0.27 0.18 0.72 -0.75 4.36 4.24 1aryA1 GLN 146 HB2 -0.30 -0.06 0.04 -0.04 2.15 1.78 1aryA1 GLN 146 HB3 -0.45 0.13 0.05 -0.04 2.02 1.71 1aryA1 GLN 146 HG2 -0.30 0.02 0.04 -0.04 2.40 2.12 1aryA1 GLN 146 HG3 -0.17 -0.02 -0.19 -0.04 2.39 1.97 1aryA1 GLN 146 HE21 -0.25 0.01 -0.05 -0.04 6.97 6.64 1aryA1 GLN 146 HE22 -0.13 -0.02 -0.11 -0.04 7.69 7.39 1aryA1 PRO 147 HA 0.01 -0.03 0.48 -0.51 4.44 4.39 1aryA1 PRO 147 HB2 0.01 0.09 -0.08 -0.04 2.28 2.26 1aryA1 PRO 147 HB3 -0.01 0.00 0.07 -0.04 2.02 2.04 1aryA1 PRO 147 HG2 -0.16 0.04 0.05 -0.04 2.03 1.92 1aryA1 PRO 147 HG3 -0.52 0.00 0.05 -0.04 2.03 1.53 1aryA1 PRO 147 HD2 -0.26 0.11 0.16 -0.04 3.68 3.65 1aryA1 PRO 147 HD3 -0.69 0.13 0.17 -0.04 3.65 3.22 1aryA1 SER 148 H 0.17 0.03 0.12 -0.55 8.46 8.23 1aryA1 SER 148 HA 0.17 0.05 0.49 -0.75 4.49 4.45 1aryA1 SER 148 HB2 0.17 -0.01 0.17 -0.04 3.95 4.25 1aryA1 SER 148 HB3 0.27 -0.10 0.10 -0.04 3.93 4.16 1aryA1 PRO 149 HA 0.10 0.06 0.51 -0.51 4.44 4.60 1aryA1 PRO 149 HB2 -0.05 0.05 -0.04 -0.04 2.28 2.20 1aryA1 PRO 149 HB3 0.00 0.00 0.07 -0.04 2.02 2.06 1aryA1 PRO 149 HG2 -0.12 0.11 -0.16 -0.04 2.03 1.81 1aryA1 PRO 149 HG3 0.11 0.01 -0.07 -0.04 2.03 2.03 1aryA1 PRO 149 HD2 -0.05 0.14 -0.03 -0.04 3.68 3.70 1aryA1 PRO 149 HD3 0.04 0.08 0.05 -0.04 3.65 3.78 1aryA1 PRO 150 HA -1.10 0.08 0.58 -0.51 4.44 3.49 1aryA1 PRO 150 HB2 -0.18 0.02 -0.05 -0.04 2.28 2.02 1aryA1 PRO 150 HB3 -0.36 -0.00 0.11 -0.04 2.02 1.73 1aryA1 PRO 150 HG2 -0.01 0.02 0.04 -0.04 2.03 2.04 1aryA1 PRO 150 HG3 0.10 0.08 0.02 -0.04 2.03 2.18 1aryA1 PRO 150 HD2 -0.03 0.09 0.15 -0.04 3.68 3.85 1aryA1 PRO 150 HD3 0.06 0.15 0.18 -0.04 3.65 4.00 1aryA1 SER 151 H -0.44 0.09 0.12 -0.55 8.46 7.68 1aryA1 SER 151 HA -0.17 -0.02 0.31 -0.75 4.49 3.85 1aryA1 SER 151 HB2 -0.10 0.18 -0.00 -0.04 3.95 3.99 1aryA1 SER 151 HB3 -0.08 -0.03 0.14 -0.04 3.93 3.92 1aryA1 LEU 152 H -0.22 0.13 -0.36 -0.55 8.37 7.37 1aryA1 LEU 152 HA -0.07 0.17 0.80 -0.75 4.35 4.50 1aryA1 LEU 152 HB2 -0.09 -0.01 -0.08 -0.04 1.64 1.43 1aryA1 LEU 152 HB3 -0.05 0.15 0.15 -0.04 1.64 1.85 1aryA1 LEU 152 HG -0.10 0.14 -0.32 -0.04 1.64 1.32 1aryA1 LEU 152 HD13 -0.07 -0.01 -0.10 -0.04 0.93 0.71 1aryA1 LEU 152 HD23 -0.07 0.01 -0.10 -0.04 0.89 0.68 1aryA1 ILE 153 H -0.15 -0.03 -0.26 -0.55 8.25 7.26 1aryA1 ILE 153 HA -0.16 0.33 0.94 -0.75 4.18 4.53 1aryA1 ILE 153 HB -0.19 -0.16 0.02 -0.04 1.89 1.52 1aryA1 ILE 153 HG12 -0.37 0.14 -0.18 -0.04 1.49 1.04 1aryA1 ILE 153 HG13 -0.19 -0.15 -0.32 -0.04 1.21 0.50 1aryA1 ILE 153 HG23 -0.49 0.06 -0.14 -0.04 0.93 0.32 1aryA1 ILE 153 HD13 -0.21 -0.00 -0.10 -0.04 0.88 0.52 1aryA1 PRO 154 HA 0.07 -0.03 0.43 -0.51 4.44 4.41 1aryA1 PRO 154 HB2 0.23 0.02 -0.04 -0.04 2.28 2.45 1aryA1 PRO 154 HB3 0.14 -0.04 0.05 -0.04 2.02 2.13 1aryA1 PRO 154 HG2 0.32 0.04 0.03 -0.04 2.03 2.39 1aryA1 PRO 154 HG3 0.14 0.04 0.03 -0.04 2.03 2.19 1aryA1 PRO 154 HD2 0.06 0.09 0.16 -0.04 3.68 3.94 1aryA1 PRO 154 HD3 -0.00 0.39 0.21 -0.04 3.65 4.21 1aryA1 GLY 155 H 0.09 0.06 0.18 -0.55 8.43 8.22 1aryA1 GLY 155 HA2 0.16 0.30 0.89 -0.51 4.01 4.85 1aryA1 GLY 155 HA3 0.14 -0.03 0.30 -0.51 4.01 3.91 1aryA1 PRO 156 HA 0.09 0.08 0.50 -0.51 4.44 4.60 1aryA1 PRO 156 HB2 -0.01 0.03 0.08 -0.04 2.28 2.34 1aryA1 PRO 156 HB3 0.12 0.07 0.11 -0.04 2.02 2.28 1aryA1 PRO 156 HG2 0.14 -0.01 0.02 -0.04 2.03 2.14 1aryA1 PRO 156 HG3 0.20 0.09 0.04 -0.04 2.03 2.32 1aryA1 PRO 156 HD2 0.24 0.10 0.21 -0.04 3.68 4.19 1aryA1 PRO 156 HD3 0.20 0.24 0.16 -0.04 3.65 4.20 1aryA1 GLY 157 H 0.09 0.09 -0.24 -0.55 8.43 7.83 1aryA1 GLY 157 HA2 -0.10 0.16 0.75 -0.51 4.01 4.31 1aryA1 GLY 157 HA3 -0.01 -0.01 0.28 -0.51 4.01 3.75 1aryA1 ASN 158 H 0.06 0.28 -0.29 -0.55 8.53 8.04 1aryA1 ASN 158 HA 0.05 0.03 0.40 -0.75 4.76 4.48 1aryA1 ASN 158 HB2 0.06 0.13 0.07 -0.04 2.88 3.11 1aryA1 ASN 158 HB3 0.05 -0.05 0.08 -0.04 2.79 2.82 1aryA1 ASN 158 HD21 0.07 0.06 0.00 -0.04 7.03 7.13 1aryA1 ASN 158 HD22 0.08 -0.07 -0.16 -0.04 7.74 7.55 1aryA1 THR 159 H 0.03 0.04 0.15 -0.55 8.28 7.95 1aryA1 THR 159 HA 0.00 0.23 0.62 -0.75 4.39 4.50 1aryA1 THR 159 HB 0.01 -0.07 0.14 -0.04 4.32 4.35 1aryA1 THR 159 HG23 0.01 0.05 0.06 -0.04 1.22 1.30 1aryA1 VAL 160 H 0.00 0.19 0.12 -0.55 8.24 8.01 1aryA1 VAL 160 HA 0.03 0.15 0.35 -0.75 4.13 3.91 1aryA1 VAL 160 HB 0.00 -0.05 0.14 -0.04 2.12 2.17 1aryA1 VAL 160 HG13 0.02 0.01 -0.07 -0.04 0.97 0.89 1aryA1 VAL 160 HG23 -0.02 0.05 -0.06 -0.04 0.95 0.88 1aryA1 THR 161 H 0.01 0.10 -0.08 -0.55 8.28 7.76 1aryA1 THR 161 HA 0.03 0.08 0.26 -0.75 4.39 4.00 1aryA1 THR 161 HB 0.02 -0.04 0.05 -0.04 4.32 4.31 1aryA1 THR 161 HG23 0.02 0.03 -0.07 -0.04 1.22 1.15 1aryA1 ALA 162 H 0.03 0.01 -0.35 -0.55 8.40 7.54 1aryA1 ALA 162 HA 0.03 0.08 0.34 -0.75 4.34 4.03 1aryA1 ALA 162 HB3 0.03 0.03 0.06 -0.04 1.41 1.50 1aryA1 ILE 163 H 0.05 0.47 -0.16 -0.55 8.25 8.05 1aryA1 ILE 163 HA 0.08 0.03 0.43 -0.75 4.18 3.96 1aryA1 ILE 163 HB 0.07 0.06 0.16 -0.04 1.89 2.13 1aryA1 ILE 163 HG12 0.10 -0.05 -0.01 -0.04 1.49 1.48 1aryA1 ILE 163 HG13 0.06 0.00 -0.04 -0.04 1.21 1.20 1aryA1 ILE 163 HG23 0.10 0.00 -0.13 -0.04 0.93 0.86 1aryA1 ILE 163 HD13 0.08 0.02 -0.13 -0.04 0.88 0.80 1aryA1 LEU 164 H 0.06 0.65 -0.01 -0.55 8.37 8.53 1aryA1 LEU 164 HA 0.09 0.01 0.27 -0.75 4.35 3.96 1aryA1 LEU 164 HB2 0.05 0.06 0.10 -0.04 1.64 1.81 1aryA1 LEU 164 HB3 0.06 -0.02 0.02 -0.04 1.64 1.66 1aryA1 LEU 164 HG 0.06 0.09 0.03 -0.04 1.64 1.78 1aryA1 LEU 164 HD13 0.05 -0.03 -0.07 -0.04 0.93 0.83 1aryA1 LEU 164 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.89 1aryA1 ASP 165 H 0.05 0.51 -0.25 -0.55 8.40 8.15 1aryA1 ASP 165 HA 0.04 0.01 0.40 -0.75 4.63 4.32 1aryA1 ASP 165 HB2 0.03 0.11 0.15 -0.04 2.71 2.97 1aryA1 ASP 165 HB3 0.02 -0.03 -0.07 -0.04 2.70 2.59 1aryA1 ARG 166 H 0.06 0.54 -0.01 -0.55 8.46 8.49 1aryA1 ARG 166 HA 0.04 0.02 0.55 -0.75 4.34 4.19 1aryA1 ARG 166 HB2 0.04 -0.02 0.13 -0.04 1.90 2.00 1aryA1 ARG 166 HB3 0.08 0.04 0.21 -0.04 1.80 2.09 1aryA1 ARG 166 HG2 0.04 -0.07 -0.19 -0.04 1.67 1.40 1aryA1 ARG 166 HG3 0.07 0.06 -0.10 -0.04 1.67 1.66 1aryA1 ARG 166 HD2 -0.00 -0.05 0.05 -0.04 3.22 3.18 1aryA1 ARG 166 HD3 -0.02 -0.01 0.04 -0.04 3.22 3.20 1aryA1 MET 167 H 0.12 0.64 -0.00 -0.55 8.47 8.67 1aryA1 MET 167 HA 0.25 0.07 0.41 -0.75 4.52 4.50 1aryA1 MET 167 HB2 0.14 0.06 0.03 -0.04 2.15 2.34 1aryA1 MET 167 HB3 0.22 -0.07 -0.04 -0.04 2.03 2.10 1aryA1 MET 167 HG2 0.15 0.07 0.05 -0.04 2.63 2.86 1aryA1 MET 167 HG3 0.11 -0.08 -0.08 -0.04 2.56 2.47 1aryA1 MET 167 HE3 -0.15 -0.01 -0.05 -0.04 2.10 1.85 1aryA1 GLY 168 H 0.11 0.57 -0.13 -0.55 8.43 8.44 1aryA1 GLY 168 HA2 0.10 0.29 0.46 -0.51 4.01 4.36 1aryA1 GLY 168 HA3 0.07 -0.01 0.34 -0.51 4.01 3.90 1aryA1 ASP 169 H 0.06 0.49 -0.18 -0.55 8.40 8.23 1aryA1 ASP 169 HA 0.01 -0.05 0.45 -0.75 4.63 4.29 1aryA1 ASP 169 HB2 0.01 0.00 0.21 -0.04 2.71 2.89 1aryA1 ASP 169 HB3 0.03 0.28 0.30 -0.04 2.70 3.26 1aryA1 ALA 170 H 0.13 0.44 -0.04 -0.55 8.40 8.38 1aryA1 ALA 170 HA 0.23 0.04 0.45 -0.75 4.34 4.31 1aryA1 ALA 170 HB3 0.31 0.03 0.17 -0.04 1.41 1.88 1aryA1 GLY 171 H 0.06 0.21 -0.42 -0.55 8.43 7.73 1aryA1 GLY 171 HA2 -0.06 0.03 0.21 -0.51 4.01 3.67 1aryA1 GLY 171 HA3 -0.21 0.11 0.84 -0.51 4.01 4.24 1aryA1 PHE 172 H 0.15 0.65 0.20 -0.55 8.34 8.78 1aryA1 PHE 172 HA 0.04 0.09 0.89 -0.75 4.62 4.89 1aryA1 PHE 172 HB2 0.07 0.01 -0.08 -0.04 3.15 3.11 1aryA1 PHE 172 HB3 0.05 -0.07 -0.15 -0.04 3.06 2.85 1aryA1 PHE 172 HD2 0.07 -0.01 -0.05 -0.04 7.28 7.25 1aryA1 PHE 172 HE2 0.06 0.05 -0.07 -0.04 7.38 7.37 1aryA1 PHE 172 HZ 0.04 -0.02 -0.12 -0.04 7.32 7.17 1aryA1 SER 173 H 0.15 0.08 0.17 -0.55 8.46 8.31 1aryA1 SER 173 HA 0.08 0.20 0.50 -0.75 4.49 4.52 1aryA1 SER 173 HB2 0.06 0.04 0.15 -0.04 3.95 4.15 1aryA1 SER 173 HB3 0.05 0.13 0.12 -0.04 3.93 4.19 1aryA1 PRO 174 HA 0.10 0.08 0.42 -0.51 4.44 4.53 1aryA1 PRO 174 HB2 0.06 0.06 0.11 -0.04 2.28 2.48 1aryA1 PRO 174 HB3 0.07 0.04 0.05 -0.04 2.02 2.14 1aryA1 PRO 174 HG2 0.05 0.06 0.09 -0.04 2.03 2.20 1aryA1 PRO 174 HG3 0.06 0.06 0.07 -0.04 2.03 2.18 1aryA1 PRO 174 HD2 0.06 0.09 0.23 -0.04 3.68 4.02 1aryA1 PRO 174 HD3 0.07 0.21 0.23 -0.04 3.65 4.12 1aryA1 ASP 175 H 0.07 0.13 -0.16 -0.55 8.40 7.90 1aryA1 ASP 175 HA 0.07 0.10 0.42 -0.75 4.63 4.47 1aryA1 ASP 175 HB2 0.06 -0.03 0.06 -0.04 2.71 2.75 1aryA1 ASP 175 HB3 0.04 0.06 -0.05 -0.04 2.70 2.71 1aryA1 GLU 176 H 0.11 0.11 -0.26 -0.55 8.60 8.01 1aryA1 GLU 176 HA 0.08 0.08 0.33 -0.75 4.29 4.02 1aryA1 GLU 176 HB2 0.27 0.02 0.10 -0.04 2.09 2.45 1aryA1 GLU 176 HB3 0.31 0.07 0.02 -0.04 1.99 2.35 1aryA1 GLU 176 HG2 0.13 0.06 0.00 -0.04 2.34 2.49 1aryA1 GLU 176 HG3 0.11 -0.10 0.01 -0.04 2.34 2.31 1aryA1 VAL 177 H 0.10 0.32 -0.42 -0.55 8.24 7.68 1aryA1 VAL 177 HA -0.07 0.06 0.33 -0.75 4.13 3.70 1aryA1 VAL 177 HB 0.10 0.18 0.11 -0.04 2.12 2.47 1aryA1 VAL 177 HG13 0.08 -0.02 -0.15 -0.04 0.97 0.84 1aryA1 VAL 177 HG23 0.10 0.05 -0.15 -0.04 0.95 0.91 1aryA1 VAL 178 H 0.11 0.39 -0.15 -0.55 8.24 8.03 1aryA1 VAL 178 HA 0.19 0.02 0.23 -0.75 4.13 3.82 1aryA1 VAL 178 HB 0.09 0.12 0.13 -0.04 2.12 2.42 1aryA1 VAL 178 HG13 0.07 -0.02 -0.27 -0.04 0.97 0.72 1aryA1 VAL 178 HG23 0.31 0.04 0.04 -0.04 0.95 1.30 1aryA1 ASP 179 H 0.04 0.40 -0.28 -0.55 8.40 8.01 1aryA1 ASP 179 HA 0.04 0.03 0.22 -0.75 4.63 4.16 1aryA1 ASP 179 HB2 0.04 0.09 0.06 -0.04 2.71 2.86 1aryA1 ASP 179 HB3 0.07 -0.02 -0.25 -0.04 2.70 2.46 1aryA1 LEU 180 H -0.03 0.55 -0.23 -0.55 8.37 8.12 1aryA1 LEU 180 HA 0.02 0.02 0.47 -0.75 4.35 4.11 1aryA1 LEU 180 HB2 -0.20 0.20 0.20 -0.04 1.64 1.80 1aryA1 LEU 180 HB3 -0.29 -0.02 -0.04 -0.04 1.64 1.25 1aryA1 LEU 180 HG -0.39 -0.02 -0.02 -0.04 1.64 1.16 1aryA1 LEU 180 HD13 -0.21 -0.01 -0.09 -0.04 0.93 0.57 1aryA1 LEU 180 HD23 -0.77 0.02 -0.08 -0.04 0.89 0.02 1aryA1 LEU 181 H -0.05 0.49 -0.33 -0.55 8.37 7.93 1aryA1 LEU 181 HA -0.36 0.00 0.32 -0.75 4.35 3.55 1aryA1 LEU 181 HB2 -0.07 0.24 0.07 -0.04 1.64 1.85 1aryA1 LEU 181 HB3 -0.19 -0.08 0.07 -0.04 1.64 1.41 1aryA1 LEU 181 HG -0.14 0.07 -0.05 -0.04 1.64 1.47 1aryA1 LEU 181 HD13 0.26 -0.03 -0.13 -0.04 0.93 0.99 1aryA1 LEU 181 HD23 -0.42 -0.02 -0.07 -0.04 0.89 0.34 1aryA1 ALA 182 H 0.07 0.43 -0.69 -0.55 8.40 7.66 1aryA1 ALA 182 HA -0.20 0.03 0.42 -0.75 4.34 3.83 1aryA1 ALA 182 HB3 -0.09 0.01 0.04 -0.04 1.41 1.33 1aryA1 ALA 183 H -0.05 0.47 -0.20 -0.55 8.40 8.08 1aryA1 ALA 183 HA -0.03 0.07 0.27 -0.75 4.34 3.90 1aryA1 ALA 183 HB3 0.06 0.01 0.06 -0.04 1.41 1.51 1aryA1 HIS 184 H -0.40 0.46 -0.59 -0.55 8.41 7.33 1aryA1 HIS 184 HA -0.33 0.06 0.27 -0.75 4.63 3.87 1aryA1 HIS 184 HB2 -1.59 0.24 0.03 -0.04 3.26 1.90 1aryA1 HIS 184 HB3 -1.23 -0.04 0.04 -0.04 3.20 1.92 1aryA1 HIS 184 HD2 -0.19 0.03 -0.29 -0.04 6.97 6.47 1aryA1 HIS 184 HE1 0.06 -0.09 -0.06 -0.04 7.75 7.61 1aryA1 SER 185 H -0.28 0.57 -0.53 -0.55 8.46 7.67 1aryA1 SER 185 HA -0.09 -0.05 0.62 -0.75 4.49 4.21 1aryA1 SER 185 HB2 -0.26 -0.01 0.18 -0.04 3.95 3.81 1aryA1 SER 185 HB3 -0.24 0.08 0.09 -0.04 3.93 3.82 1aryA1 LEU 186 H -0.07 0.44 -0.43 -0.55 8.37 7.76 1aryA1 LEU 186 HA -0.02 0.32 0.66 -0.75 4.35 4.55 1aryA1 LEU 186 HB2 0.02 -0.02 0.04 -0.04 1.64 1.64 1aryA1 LEU 186 HB3 -0.02 -0.07 0.17 -0.04 1.64 1.68 1aryA1 LEU 186 HG -0.01 0.01 -0.09 -0.04 1.64 1.50 1aryA1 LEU 186 HD13 0.05 0.04 -0.58 -0.04 0.93 0.40 1aryA1 LEU 186 HD23 0.05 -0.02 -0.11 -0.04 0.89 0.77 1aryA1 ALA 187 H -0.07 0.19 -0.09 -0.55 8.40 7.89 1aryA1 ALA 187 HA -0.09 0.15 0.94 -0.75 4.34 4.58 1aryA1 ALA 187 HB3 -0.20 0.06 -0.09 -0.04 1.41 1.14 1aryA1 SER 188 H -0.14 0.27 0.22 -0.55 8.46 8.26 1aryA1 SER 188 HA -0.11 0.23 0.73 -0.75 4.49 4.58 1aryA1 SER 188 HB2 -0.15 0.11 -0.42 -0.04 3.95 3.44 1aryA1 SER 188 HB3 -0.11 0.03 -0.30 -0.04 3.93 3.51 1aryA1 GLN 189 H -0.25 0.52 0.18 -0.55 8.47 8.37 1aryA1 GLN 189 HA -0.22 0.17 0.88 -0.75 4.36 4.45 1aryA1 GLN 189 HB2 -0.43 -0.24 0.05 -0.04 2.15 1.49 1aryA1 GLN 189 HB3 -0.48 0.11 -0.08 -0.04 2.02 1.52 1aryA1 GLN 189 HG2 -2.21 0.03 -0.09 -0.04 2.40 0.09 1aryA1 GLN 189 HG3 -0.55 0.22 0.10 -0.04 2.39 2.13 1aryA1 GLN 189 HE21 -0.11 0.31 -0.13 -0.04 6.97 6.99 1aryA1 GLN 189 HE22 -0.23 0.18 -0.00 -0.04 7.69 7.59 1aryA1 GLU 190 H -0.14 0.03 0.17 -0.55 8.60 8.11 1aryA1 GLU 190 HA -0.18 0.16 1.04 -0.75 4.29 4.56 1aryA1 GLU 190 HB2 -0.04 0.02 0.06 -0.04 2.09 2.08 1aryA1 GLU 190 HB3 0.12 0.03 0.03 -0.04 1.99 2.13 1aryA1 GLU 190 HG2 -0.99 0.01 -0.02 -0.04 2.34 1.30 1aryA1 GLU 190 HG3 -0.32 -0.01 -0.32 -0.04 2.34 1.65 1aryA1 GLY 191 H -0.04 0.01 0.14 -0.55 8.43 8.00 1aryA1 GLY 191 HA2 0.05 0.19 0.62 -0.51 4.01 4.36 1aryA1 GLY 191 HA3 0.04 0.09 0.27 -0.51 4.01 3.90 1aryA1 LEU 192 H -0.08 0.03 -0.08 -0.55 8.37 7.69 1aryA1 LEU 192 HA 0.17 0.14 0.69 -0.75 4.35 4.60 1aryA1 LEU 192 HB2 -0.19 -0.09 0.05 -0.04 1.64 1.37 1aryA1 LEU 192 HB3 0.18 0.08 -0.13 -0.04 1.64 1.72 1aryA1 LEU 192 HG 0.23 0.29 0.03 -0.04 1.64 2.15 1aryA1 LEU 192 HD13 0.21 -0.02 -0.07 -0.04 0.93 1.01 1aryA1 LEU 192 HD23 0.18 -0.01 -0.04 -0.04 0.89 0.98 1aryA1 ASN 193 H -0.06 0.10 -0.35 -0.55 8.53 7.67 1aryA1 ASN 193 HA 0.10 0.11 0.46 -0.75 4.76 4.67 1aryA1 ASN 193 HB2 0.27 0.01 -0.19 -0.04 2.88 2.93 1aryA1 ASN 193 HB3 0.12 0.08 0.05 -0.04 2.79 3.01 1aryA1 ASN 193 HD21 0.11 0.25 -0.05 -0.04 7.03 7.30 1aryA1 ASN 193 HD22 0.21 -0.03 0.01 -0.04 7.74 7.89 1aryA1 SER 194 H 0.07 0.21 -0.11 -0.55 8.46 8.09 1aryA1 SER 194 HA 0.14 0.18 0.34 -0.75 4.49 4.39 1aryA1 SER 194 HB2 0.05 0.02 0.09 -0.04 3.95 4.08 1aryA1 SER 194 HB3 0.08 0.10 0.14 -0.04 3.93 4.21 1aryA1 ALA 195 H 0.07 -0.01 -0.50 -0.55 8.40 7.41 1aryA1 ALA 195 HA 0.05 0.10 0.52 -0.75 4.34 4.26 1aryA1 ALA 195 HB3 0.05 0.00 0.01 -0.04 1.41 1.43 1aryA1 ILE 196 H 0.08 0.45 -0.38 -0.55 8.25 7.86 1aryA1 ILE 196 HA 0.08 0.22 0.75 -0.75 4.18 4.48 1aryA1 ILE 196 HB 0.08 0.06 0.09 -0.04 1.89 2.09 1aryA1 ILE 196 HG12 0.11 -0.17 -0.10 -0.04 1.49 1.30 1aryA1 ILE 196 HG13 0.09 0.03 0.03 -0.04 1.21 1.32 1aryA1 ILE 196 HG23 0.07 0.00 -0.21 -0.04 0.93 0.76 1aryA1 ILE 196 HD13 0.22 0.00 -0.15 -0.04 0.88 0.90 1aryA1 PHE 197 H 0.20 0.23 -0.30 -0.55 8.34 7.92 1aryA1 PHE 197 HA -0.04 -0.06 0.56 -0.75 4.62 4.33 1aryA1 PHE 197 HB2 -0.01 0.12 0.20 -0.04 3.15 3.42 1aryA1 PHE 197 HB3 -0.01 0.01 0.12 -0.04 3.06 3.14 1aryA1 PHE 197 HD2 -0.02 0.04 0.01 -0.04 7.28 7.28 1aryA1 PHE 197 HE2 -0.02 -0.03 -0.01 -0.04 7.38 7.28 1aryA1 PHE 197 HZ -0.02 -0.03 -0.01 -0.04 7.32 7.22 1aryA1 ARG 198 H -0.45 0.26 0.40 -0.55 8.46 8.12 1aryA1 ARG 198 HA -0.35 -0.03 0.28 -0.75 4.34 3.49 1aryA1 ARG 198 HB2 -0.25 0.12 -0.23 -0.04 1.90 1.51 1aryA1 ARG 198 HB3 -0.19 0.01 0.26 -0.04 1.80 1.83 1aryA1 ARG 198 HG2 -0.45 -0.04 -0.04 -0.04 1.67 1.11 1aryA1 ARG 198 HG3 -1.47 -0.11 -0.05 -0.04 1.67 0.00 1aryA1 ARG 198 HD2 -0.12 0.02 -0.04 -0.04 3.22 3.04 1aryA1 ARG 198 HD3 -0.16 0.14 -0.04 -0.04 3.22 3.12 1aryA1 SER 199 H -0.10 0.32 -0.02 -0.55 8.46 8.10 1aryA1 SER 199 HA 0.01 0.16 0.37 -0.75 4.49 4.28 1aryA1 SER 199 HB2 0.12 0.11 -0.03 -0.04 3.95 4.11 1aryA1 SER 199 HB3 0.07 -0.00 0.07 -0.04 3.93 4.03 1aryA1 PRO 200 HA -0.02 0.13 0.89 -0.51 4.44 4.93 1aryA1 PRO 200 HB2 0.04 0.19 0.18 -0.04 2.28 2.65 1aryA1 PRO 200 HB3 -0.00 -0.04 0.19 -0.04 2.02 2.13 1aryA1 PRO 200 HG2 0.07 -0.06 -0.01 -0.04 2.03 1.99 1aryA1 PRO 200 HG3 0.03 0.13 0.04 -0.04 2.03 2.18 1aryA1 PRO 200 HD2 0.05 0.26 0.17 -0.04 3.68 4.12 1aryA1 PRO 200 HD3 0.00 0.16 0.28 -0.04 3.65 4.05 1aryA1 LEU 201 H 0.00 0.56 0.31 -0.55 8.37 8.70 1aryA1 LEU 201 HA 0.15 0.25 0.76 -0.75 4.35 4.77 1aryA1 LEU 201 HB2 -0.07 0.08 0.05 -0.04 1.64 1.65 1aryA1 LEU 201 HB3 0.11 0.01 0.03 -0.04 1.64 1.76 1aryA1 LEU 201 HG 0.14 -0.07 -0.01 -0.04 1.64 1.66 1aryA1 LEU 201 HD13 0.09 -0.01 -0.27 -0.04 0.93 0.70 1aryA1 LEU 201 HD23 -0.48 -0.03 -0.11 -0.04 0.89 0.23 1aryA1 ASP 202 H 0.07 0.18 0.08 -0.55 8.40 8.19 1aryA1 ASP 202 HA 0.16 0.22 0.37 -0.75 4.63 4.63 1aryA1 ASP 202 HB2 0.14 -0.08 -0.08 -0.04 2.71 2.65 1aryA1 ASP 202 HB3 0.25 0.11 -0.13 -0.04 2.70 2.89 1aryA1 SER 203 H 0.15 0.13 0.03 -0.55 8.46 8.22 1aryA1 SER 203 HA 0.09 0.16 0.39 -0.75 4.49 4.37 1aryA1 SER 203 HB2 -0.01 0.01 0.10 -0.04 3.95 4.01 1aryA1 SER 203 HB3 0.10 0.03 0.04 -0.04 3.93 4.06 1aryA1 THR 204 H 0.04 0.03 -0.49 -0.55 8.28 7.32 1aryA1 THR 204 HA 0.01 0.22 0.90 -0.75 4.39 4.77 1aryA1 THR 204 HB 0.00 -0.01 0.17 -0.04 4.32 4.44 1aryA1 THR 204 HG23 0.01 -0.02 -0.17 -0.04 1.22 0.99 1aryA1 PRO 205 HA -0.01 0.09 0.40 -0.51 4.44 4.41 1aryA1 PRO 205 HB2 -0.03 0.01 -0.05 -0.04 2.28 2.18 1aryA1 PRO 205 HB3 -0.02 0.04 0.12 -0.04 2.02 2.12 1aryA1 PRO 205 HG2 -0.01 0.01 0.01 -0.04 2.03 2.00 1aryA1 PRO 205 HG3 -0.00 0.13 0.02 -0.04 2.03 2.14 1aryA1 PRO 205 HD2 0.01 0.17 -0.05 -0.04 3.68 3.77 1aryA1 PRO 205 HD3 0.02 0.30 -0.04 -0.04 3.65 3.89 1aryA1 GLN 206 H -0.00 -0.00 -0.48 -0.55 8.47 7.44 1aryA1 GLN 206 HA -0.01 0.25 0.91 -0.75 4.36 4.76 1aryA1 GLN 206 HB2 -0.01 -0.07 0.07 -0.04 2.15 2.10 1aryA1 GLN 206 HB3 -0.01 0.01 0.23 -0.04 2.02 2.21 1aryA1 GLN 206 HG2 -0.02 0.28 0.08 -0.04 2.40 2.70 1aryA1 GLN 206 HG3 -0.02 -0.11 -0.14 -0.04 2.39 2.08 1aryA1 GLN 206 HE21 -0.01 -0.05 0.04 -0.04 6.97 6.91 1aryA1 GLN 206 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.65 1aryA1 VAL 207 H 0.01 0.62 -0.04 -0.55 8.24 8.28 1aryA1 VAL 207 HA 0.02 0.29 0.91 -0.75 4.13 4.60 1aryA1 VAL 207 HB 0.00 -0.06 0.09 -0.04 2.12 2.11 1aryA1 VAL 207 HG13 0.01 -0.01 -0.25 -0.04 0.97 0.67 1aryA1 VAL 207 HG23 0.00 -0.03 -0.15 -0.04 0.95 0.73 1aryA1 PHE 208 H 0.14 0.63 0.04 -0.55 8.34 8.61 1aryA1 PHE 208 HA -0.09 0.06 0.46 -0.75 4.62 4.30 1aryA1 PHE 208 HB2 -0.10 0.05 -0.08 -0.04 3.15 2.98 1aryA1 PHE 208 HB3 -0.07 -0.03 -0.20 -0.04 3.06 2.72 1aryA1 PHE 208 HD2 -0.15 0.11 -0.14 -0.04 7.28 7.06 1aryA1 PHE 208 HE2 -0.42 -0.07 -0.24 -0.04 7.38 6.61 1aryA1 PHE 208 HZ -0.88 -0.05 -0.12 -0.04 7.32 6.22 1aryA1 ASP 209 H -0.23 0.35 0.25 -0.55 8.40 8.23 1aryA1 ASP 209 HA -0.20 0.16 0.71 -0.75 4.63 4.55 1aryA1 ASP 209 HB2 -0.05 -0.18 0.12 -0.04 2.71 2.55 1aryA1 ASP 209 HB3 -0.04 0.12 -0.24 -0.04 2.70 2.49 1aryA1 THR 210 H -0.07 0.15 0.11 -0.55 8.28 7.92 1aryA1 THR 210 HA 0.07 0.12 0.52 -0.75 4.39 4.35 1aryA1 THR 210 HB -0.05 -0.08 0.04 -0.04 4.32 4.19 1aryA1 THR 210 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.11 1aryA1 GLN 211 H -0.00 0.12 -0.21 -0.55 8.47 7.83 1aryA1 GLN 211 HA 0.06 0.08 0.28 -0.75 4.36 4.02 1aryA1 GLN 211 HB2 0.04 0.06 0.08 -0.04 2.15 2.28 1aryA1 GLN 211 HB3 0.08 -0.04 0.06 -0.04 2.02 2.07 1aryA1 GLN 211 HG2 0.01 -0.02 0.03 -0.04 2.40 2.39 1aryA1 GLN 211 HG3 0.03 0.02 -0.01 -0.04 2.39 2.40 1aryA1 GLN 211 HE21 0.06 0.62 0.17 -0.04 6.97 7.78 1aryA1 GLN 211 HE22 0.08 -0.09 0.07 -0.04 7.69 7.71 1aryA1 PHE 212 H 0.09 0.22 -0.26 -0.55 8.34 7.83 1aryA1 PHE 212 HA -0.04 0.09 0.34 -0.75 4.62 4.26 1aryA1 PHE 212 HB2 -0.16 0.06 -0.10 -0.04 3.15 2.91 1aryA1 PHE 212 HB3 -0.41 0.03 -0.01 -0.04 3.06 2.63 1aryA1 PHE 212 HD2 -0.68 0.07 -0.18 -0.04 7.28 6.44 1aryA1 PHE 212 HE2 -0.24 -0.02 -0.07 -0.04 7.38 7.00 1aryA1 PHE 212 HZ 0.33 -0.11 -0.05 -0.04 7.32 7.44 1aryA1 TYR 213 H -0.02 0.33 -0.16 -0.55 8.29 7.89 1aryA1 TYR 213 HA -0.31 0.04 0.36 -0.75 4.56 3.89 1aryA1 TYR 213 HB2 -0.16 0.14 0.01 -0.04 3.06 3.00 1aryA1 TYR 213 HB3 -0.26 0.08 -0.07 -0.04 2.98 2.69 1aryA1 TYR 213 HD2 -1.28 0.01 0.00 -0.04 7.15 5.84 1aryA1 TYR 213 HE2 -0.71 -0.02 -0.08 -0.04 6.85 6.00 1aryA1 ILE 214 H 0.09 0.29 -0.19 -0.55 8.25 7.89 1aryA1 ILE 214 HA 0.22 0.04 0.35 -0.75 4.18 4.03 1aryA1 ILE 214 HB 0.10 0.06 0.15 -0.04 1.89 2.15 1aryA1 ILE 214 HG12 0.17 -0.03 -0.06 -0.04 1.49 1.53 1aryA1 ILE 214 HG13 0.11 0.00 -0.00 -0.04 1.21 1.28 1aryA1 ILE 214 HG23 0.13 0.02 -0.18 -0.04 0.93 0.86 1aryA1 ILE 214 HD13 0.06 0.02 -0.12 -0.04 0.88 0.81 1aryA1 GLU 215 H 0.03 0.66 0.05 -0.55 8.60 8.80 1aryA1 GLU 215 HA -0.00 0.03 0.45 -0.75 4.29 4.02 1aryA1 GLU 215 HB2 0.03 0.09 0.12 -0.04 2.09 2.28 1aryA1 GLU 215 HB3 -0.04 -0.00 0.04 -0.04 1.99 1.95 1aryA1 GLU 215 HG2 0.21 -0.00 0.03 -0.04 2.34 2.54 1aryA1 GLU 215 HG3 0.11 0.03 0.11 -0.04 2.34 2.56 1aryA1 THR 216 H -0.10 0.42 -0.24 -0.55 8.28 7.82 1aryA1 THR 216 HA -0.11 0.08 0.55 -0.75 4.39 4.15 1aryA1 THR 216 HB -0.10 -0.06 -0.04 -0.04 4.32 4.08 1aryA1 THR 216 HG23 -0.22 -0.02 0.01 -0.04 1.22 0.94 1aryA1 LEU 217 H 0.03 0.29 -0.45 -0.55 8.37 7.68 1aryA1 LEU 217 HA -0.10 0.08 0.49 -0.75 4.35 4.06 1aryA1 LEU 217 HB2 0.14 0.21 0.14 -0.04 1.64 2.09 1aryA1 LEU 217 HB3 -0.01 -0.07 -0.04 -0.04 1.64 1.47 1aryA1 LEU 217 HG -0.01 -0.12 -0.09 -0.04 1.64 1.39 1aryA1 LEU 217 HD13 -0.12 -0.00 -0.04 -0.04 0.93 0.73 1aryA1 LEU 217 HD23 0.39 -0.00 -0.04 -0.04 0.89 1.20 1aryA1 LEU 218 H -0.07 0.19 -0.38 -0.55 8.37 7.56 1aryA1 LEU 218 HA -0.10 0.09 0.52 -0.75 4.35 4.11 1aryA1 LEU 218 HB2 -0.09 0.09 0.12 -0.04 1.64 1.72 1aryA1 LEU 218 HB3 -0.14 0.05 -0.07 -0.04 1.64 1.44 1aryA1 LEU 218 HG -0.04 -0.01 -0.01 -0.04 1.64 1.55 1aryA1 LEU 218 HD13 -0.03 -0.01 -0.21 -0.04 0.93 0.64 1aryA1 LEU 218 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 1aryA1 LYS 219 H -0.09 0.47 0.26 -0.55 8.42 8.51 1aryA1 LYS 219 HA -0.09 -0.00 0.42 -0.75 4.32 3.90 1aryA1 LYS 219 HB2 -0.06 -0.06 0.11 -0.04 1.87 1.81 1aryA1 LYS 219 HB3 -0.06 -0.01 -0.07 -0.04 1.79 1.61 1aryA1 LYS 219 HG2 -0.07 -0.06 -0.01 -0.04 1.46 1.28 1aryA1 LYS 219 HG3 -0.08 0.28 0.03 -0.04 1.46 1.65 1aryA1 LYS 219 HD2 -0.05 -0.04 0.06 -0.04 1.69 1.62 1aryA1 LYS 219 HD3 -0.05 -0.07 -0.01 -0.04 1.68 1.52 1aryA1 LYS 219 HE2 -0.05 -0.04 -0.00 -0.04 2.99 2.86 1aryA1 LYS 219 HE3 -0.06 -0.07 -0.06 -0.04 2.99 2.77 1aryA1 GLY 220 H -0.09 0.06 0.09 -0.55 8.43 7.95 1aryA1 GLY 220 HA2 -0.12 0.06 0.03 -0.51 4.01 3.47 1aryA1 GLY 220 HA3 -0.10 0.04 0.17 -0.51 4.01 3.61 1aryA1 THR 221 H -0.09 0.52 0.19 -0.55 8.28 8.35 1aryA1 THR 221 HA -0.04 0.14 0.86 -0.75 4.39 4.59 1aryA1 THR 221 HB -0.02 -0.09 0.04 -0.04 4.32 4.20 1aryA1 THR 221 HG23 -0.04 0.04 -0.23 -0.04 1.22 0.94 1aryA1 THR 222 H -0.07 0.60 0.19 -0.55 8.28 8.46 1aryA1 THR 222 HA -0.02 0.13 0.82 -0.75 4.39 4.57 1aryA1 THR 222 HB -0.03 0.00 -0.27 -0.04 4.32 3.98 1aryA1 THR 222 HG23 0.02 -0.02 -0.44 -0.04 1.22 0.74 1aryA1 GLN 223 H -0.01 0.20 0.08 -0.55 8.47 8.20 1aryA1 GLN 223 HA -0.03 0.13 0.76 -0.75 4.36 4.46 1aryA1 GLN 223 HB2 -0.02 -0.03 0.01 -0.04 2.15 2.07 1aryA1 GLN 223 HB3 -0.00 0.02 0.13 -0.04 2.02 2.13 1aryA1 GLN 223 HG2 0.01 0.12 -0.21 -0.04 2.40 2.28 1aryA1 GLN 223 HG3 -0.01 -0.05 -0.11 -0.04 2.39 2.18 1aryA1 GLN 223 HE21 0.01 0.02 -0.16 -0.04 6.97 6.79 1aryA1 GLN 223 HE22 0.02 0.31 -0.45 -0.04 7.69 7.53 1aryA1 PRO 224 HA 0.04 0.08 0.63 -0.51 4.44 4.68 1aryA1 PRO 224 HB2 0.08 0.01 -0.05 -0.04 2.28 2.28 1aryA1 PRO 224 HB3 0.05 0.00 0.05 -0.04 2.02 2.08 1aryA1 PRO 224 HG2 0.08 -0.09 0.03 -0.04 2.03 2.01 1aryA1 PRO 224 HG3 0.03 0.32 0.09 -0.04 2.03 2.43 1aryA1 PRO 224 HD2 -0.04 0.04 0.26 -0.04 3.68 3.91 1aryA1 PRO 224 HD3 -0.03 0.25 0.05 -0.04 3.65 3.88 1aryA1 GLY 225 H 0.05 0.10 -0.17 -0.55 8.43 7.86 1aryA1 GLY 225 HA2 0.05 0.25 0.87 -0.51 4.01 4.67 1aryA1 GLY 225 HA3 0.07 -0.06 0.21 -0.51 4.01 3.72 1aryA1 PRO 226 HA 0.03 0.09 0.36 -0.51 4.44 4.40 1aryA1 PRO 226 HB2 0.03 -0.02 -0.01 -0.04 2.28 2.24 1aryA1 PRO 226 HB3 0.02 0.02 0.08 -0.04 2.02 2.11 1aryA1 PRO 226 HG2 0.03 0.00 0.06 -0.04 2.03 2.09 1aryA1 PRO 226 HG3 0.03 0.08 0.08 -0.04 2.03 2.18 1aryA1 PRO 226 HD2 0.05 -0.01 0.10 -0.04 3.68 3.78 1aryA1 PRO 226 HD3 0.05 0.20 0.17 -0.04 3.65 4.03 1aryA1 SER 227 H 0.05 0.13 -0.15 -0.55 8.46 7.93 1aryA1 SER 227 HA 0.03 0.19 0.62 -0.75 4.49 4.57 1aryA1 SER 227 HB2 0.04 0.01 0.10 -0.04 3.95 4.05 1aryA1 SER 227 HB3 0.03 0.05 -0.09 -0.04 3.93 3.87 1aryA1 LEU 228 H 0.03 0.17 0.11 -0.55 8.37 8.14 1aryA1 LEU 228 HA 0.04 0.12 0.78 -0.75 4.35 4.53 1aryA1 LEU 228 HB2 0.02 -0.05 0.14 -0.04 1.64 1.70 1aryA1 LEU 228 HB3 0.00 0.13 0.02 -0.04 1.64 1.75 1aryA1 LEU 228 HG -0.03 0.05 -0.05 -0.04 1.64 1.58 1aryA1 LEU 228 HD13 -0.05 0.01 -0.21 -0.04 0.93 0.64 1aryA1 LEU 228 HD23 -0.00 -0.02 -0.09 -0.04 0.89 0.73 1aryA1 GLY 229 H 0.14 0.11 0.04 -0.55 8.43 8.17 1aryA1 GLY 229 HA2 0.14 0.07 0.62 -0.51 4.01 4.33 1aryA1 GLY 229 HA3 0.20 0.19 0.34 -0.51 4.01 4.23 1aryA1 PHE 230 H 0.29 0.34 0.24 -0.55 8.34 8.65 1aryA1 PHE 230 HA 0.06 0.02 0.50 -0.75 4.62 4.45 1aryA1 PHE 230 HB2 0.06 0.03 0.17 -0.04 3.15 3.37 1aryA1 PHE 230 HB3 0.08 0.02 0.24 -0.04 3.06 3.36 1aryA1 PHE 230 HD2 0.06 0.01 0.02 -0.04 7.28 7.33 1aryA1 PHE 230 HE2 0.05 -0.01 -0.01 -0.04 7.38 7.37 1aryA1 PHE 230 HZ 0.04 -0.06 -0.02 -0.04 7.32 7.24 1aryA1 ALA 231 H -0.35 0.16 0.20 -0.55 8.40 7.86 1aryA1 ALA 231 HA -0.29 0.06 0.29 -0.75 4.34 3.65 1aryA1 ALA 231 HB3 -0.54 0.03 -0.09 -0.04 1.41 0.77 1aryA1 GLU 232 H -0.08 0.31 -0.20 -0.55 8.60 8.09 1aryA1 GLU 232 HA -0.31 0.21 0.88 -0.75 4.29 4.31 1aryA1 GLU 232 HB2 0.06 -0.08 -0.23 -0.04 2.09 1.80 1aryA1 GLU 232 HB3 -0.04 -0.01 0.00 -0.04 1.99 1.89 1aryA1 GLU 232 HG2 -0.27 0.19 -0.17 -0.04 2.34 2.06 1aryA1 GLU 232 HG3 -0.91 0.05 0.07 -0.04 2.34 1.51 1aryA1 GLU 233 H -0.33 0.64 0.31 -0.55 8.60 8.68 1aryA1 GLU 233 HA -0.13 0.08 0.76 -0.75 4.29 4.25 1aryA1 GLU 233 HB2 -0.18 0.07 -0.14 -0.04 2.09 1.80 1aryA1 GLU 233 HB3 -0.13 0.08 0.04 -0.04 1.99 1.93 1aryA1 GLU 233 HG2 -0.13 -0.12 -0.34 -0.04 2.34 1.71 1aryA1 GLU 233 HG3 -0.11 0.02 -0.16 -0.04 2.34 2.04 1aryA1 LEU 234 H -0.11 0.07 0.09 -0.55 8.37 7.88 1aryA1 LEU 234 HA -0.10 0.14 0.46 -0.75 4.35 4.10 1aryA1 LEU 234 HB2 -0.08 -0.07 0.06 -0.04 1.64 1.50 1aryA1 LEU 234 HB3 -0.08 -0.02 -0.28 -0.04 1.64 1.21 1aryA1 LEU 234 HG -0.05 -0.00 -0.58 -0.04 1.64 0.96 1aryA1 LEU 234 HD13 -0.05 -0.01 -0.16 -0.04 0.93 0.66 1aryA1 LEU 234 HD23 -0.05 0.04 -0.22 -0.04 0.89 0.62 1aryA1 SER 235 H -0.11 0.55 0.32 -0.55 8.46 8.68 1aryA1 SER 235 HA -0.17 0.23 0.70 -0.75 4.49 4.50 1aryA1 SER 235 HB2 -0.15 0.02 -0.13 -0.04 3.95 3.65 1aryA1 SER 235 HB3 -0.14 -0.05 0.01 -0.04 3.93 3.71 1aryA1 PRO 236 HA -0.19 0.10 0.74 -0.51 4.44 4.58 1aryA1 PRO 236 HB2 -0.50 -0.04 0.01 -0.04 2.28 1.71 1aryA1 PRO 236 HB3 -0.27 0.13 -0.06 -0.04 2.02 1.78 1aryA1 PRO 236 HG2 -1.49 -0.04 -0.03 -0.04 2.03 0.43 1aryA1 PRO 236 HG3 -0.46 0.21 0.06 -0.04 2.03 1.81 1aryA1 PRO 236 HD2 -0.35 0.08 0.10 -0.04 3.68 3.46 1aryA1 PRO 236 HD3 -0.26 0.24 0.07 -0.04 3.65 3.66 1aryA1 PHE 237 H -0.33 0.25 -0.10 -0.55 8.34 7.61 1aryA1 PHE 237 HA -0.00 0.07 0.26 -0.75 4.62 4.19 1aryA1 PHE 237 HB2 0.00 0.34 0.04 -0.04 3.15 3.49 1aryA1 PHE 237 HB3 -0.00 0.01 0.18 -0.04 3.06 3.21 1aryA1 PHE 237 HD2 0.00 0.08 -0.21 -0.04 7.28 7.12 1aryA1 PHE 237 HE2 0.01 -0.01 -0.14 -0.04 7.38 7.20 1aryA1 PHE 237 HZ 0.01 -0.06 -0.06 -0.04 7.32 7.18 1aryA1 PRO 238 HA 0.08 0.00 0.46 -0.51 4.44 4.48 1aryA1 PRO 238 HB2 0.07 -0.03 0.12 -0.04 2.28 2.40 1aryA1 PRO 238 HB3 0.06 0.04 0.11 -0.04 2.02 2.19 1aryA1 PRO 238 HG2 0.05 0.03 0.06 -0.04 2.03 2.13 1aryA1 PRO 238 HG3 0.06 0.01 0.04 -0.04 2.03 2.10 1aryA1 PRO 238 HD2 0.13 0.51 0.24 -0.04 3.68 4.53 1aryA1 PRO 238 HD3 0.14 0.07 0.17 -0.04 3.65 3.99 1aryA1 GLY 239 H 0.08 0.15 0.18 -0.55 8.43 8.30 1aryA1 GLY 239 HA2 0.08 0.04 0.40 -0.51 4.01 4.02 1aryA1 GLY 239 HA3 0.09 0.05 0.67 -0.51 4.01 4.30 1aryA1 GLU 240 H 0.14 0.33 -0.39 -0.55 8.60 8.13 1aryA1 GLU 240 HA 0.13 0.28 0.64 -0.75 4.29 4.58 1aryA1 GLU 240 HB2 0.23 -0.07 -0.14 -0.04 2.09 2.08 1aryA1 GLU 240 HB3 -0.02 -0.06 -0.02 -0.04 1.99 1.85 1aryA1 GLU 240 HG2 -0.00 0.01 -0.34 -0.04 2.34 1.96 1aryA1 GLU 240 HG3 0.10 0.18 -0.17 -0.04 2.34 2.41 1aryA1 PHE 241 H 0.20 0.73 0.17 -0.55 8.34 8.87 1aryA1 PHE 241 HA -0.00 0.09 0.75 -0.75 4.62 4.69 1aryA1 PHE 241 HB2 -0.00 0.03 -0.08 -0.04 3.15 3.05 1aryA1 PHE 241 HB3 -0.01 0.05 -0.13 -0.04 3.06 2.93 1aryA1 PHE 241 HD2 -0.00 0.02 -0.23 -0.04 7.28 7.03 1aryA1 PHE 241 HE2 0.00 -0.09 -0.17 -0.04 7.38 7.08 1aryA1 PHE 241 HZ -0.00 0.06 -0.22 -0.04 7.32 7.11 1aryA1 ARG 242 H -0.67 0.25 0.10 -0.55 8.46 7.59 1aryA1 ARG 242 HA -0.03 0.20 0.87 -0.75 4.34 4.63 1aryA1 ARG 242 HB2 -0.15 0.06 -0.16 -0.04 1.90 1.60 1aryA1 ARG 242 HB3 -0.23 0.03 -0.15 -0.04 1.80 1.41 1aryA1 ARG 242 HG2 -0.12 -0.07 -0.26 -0.04 1.67 1.18 1aryA1 ARG 242 HG3 -0.06 0.02 0.03 -0.04 1.67 1.61 1aryA1 ARG 242 HD2 -0.14 0.11 -0.10 -0.04 3.22 3.05 1aryA1 ARG 242 HD3 -0.12 -0.06 -0.01 -0.04 3.22 2.98 1aryA1 MET 243 H 0.08 0.16 0.09 -0.55 8.47 8.26 1aryA1 MET 243 HA -0.14 0.34 1.04 -0.75 4.52 5.00 1aryA1 MET 243 HB2 0.13 0.02 0.17 -0.04 2.15 2.43 1aryA1 MET 243 HB3 0.39 0.03 0.03 -0.04 2.03 2.44 1aryA1 MET 243 HG2 0.21 0.08 0.08 -0.04 2.63 2.95 1aryA1 MET 243 HG3 0.15 -0.32 -0.13 -0.04 2.56 2.22 1aryA1 MET 243 HE3 0.02 0.03 -0.05 -0.04 2.10 2.06 1aryA1 ARG 244 H -0.08 0.68 0.28 -0.55 8.46 8.79 1aryA1 ARG 244 HA -0.08 0.04 0.33 -0.75 4.34 3.88 1aryA1 ARG 244 HB2 -0.11 0.01 0.03 -0.04 1.90 1.79 1aryA1 ARG 244 HB3 -0.08 0.20 0.22 -0.04 1.80 2.10 1aryA1 ARG 244 HG2 -0.05 0.00 -0.15 -0.04 1.67 1.43 1aryA1 ARG 244 HG3 -0.07 -0.02 -0.00 -0.04 1.67 1.53 1aryA1 ARG 244 HD2 -0.08 0.01 0.02 -0.04 3.22 3.13 1aryA1 ARG 244 HD3 -0.05 -0.03 -0.03 -0.04 3.22 3.07 1aryA1 SER 245 H 0.02 0.22 0.04 -0.55 8.46 8.19 1aryA1 SER 245 HA 0.01 0.04 0.32 -0.75 4.49 4.11 1aryA1 SER 245 HB2 0.10 -0.01 -0.05 -0.04 3.95 3.95 1aryA1 SER 245 HB3 0.07 0.11 0.10 -0.04 3.93 4.17 1aryA1 ASP 246 H 0.13 0.10 -0.27 -0.55 8.40 7.80 1aryA1 ASP 246 HA 0.23 0.03 0.40 -0.75 4.63 4.54 1aryA1 ASP 246 HB2 0.21 0.08 0.12 -0.04 2.71 3.08 1aryA1 ASP 246 HB3 0.33 0.09 -0.06 -0.04 2.70 3.03 1aryA1 ALA 247 H -0.05 0.47 -0.05 -0.55 8.40 8.23 1aryA1 ALA 247 HA -0.20 0.17 0.41 -0.75 4.34 3.97 1aryA1 ALA 247 HB3 -0.12 0.01 0.05 -0.04 1.41 1.31 1aryA1 LEU 248 H -0.11 0.58 -0.14 -0.55 8.37 8.15 1aryA1 LEU 248 HA -0.14 0.05 0.44 -0.75 4.35 3.94 1aryA1 LEU 248 HB2 -0.07 0.26 0.15 -0.04 1.64 1.94 1aryA1 LEU 248 HB3 -0.07 -0.13 0.00 -0.04 1.64 1.41 1aryA1 LEU 248 HG -0.06 -0.11 0.03 -0.04 1.64 1.46 1aryA1 LEU 248 HD13 -0.08 0.02 -0.03 -0.04 0.93 0.80 1aryA1 LEU 248 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.74 1aryA1 LEU 249 H -0.18 0.62 -0.04 -0.55 8.37 8.23 1aryA1 LEU 249 HA -0.12 -0.14 0.36 -0.75 4.35 3.70 1aryA1 LEU 249 HB2 -0.16 0.18 0.15 -0.04 1.64 1.77 1aryA1 LEU 249 HB3 0.06 -0.04 -0.03 -0.04 1.64 1.59 1aryA1 LEU 249 HG 0.02 0.01 0.05 -0.04 1.64 1.68 1aryA1 LEU 249 HD13 0.19 -0.00 -0.14 -0.04 0.93 0.93 1aryA1 LEU 249 HD23 0.09 -0.04 -0.02 -0.04 0.89 0.87 1aryA1 ALA 250 H -0.91 0.50 -0.31 -0.55 8.40 7.13 1aryA1 ALA 250 HA -1.68 -0.04 0.35 -0.75 4.34 2.22 1aryA1 ALA 250 HB3 -1.06 0.06 0.00 -0.04 1.41 0.37 1aryA1 ARG 251 H -0.34 0.28 -0.38 -0.55 8.46 7.47 1aryA1 ARG 251 HA -0.15 0.15 0.79 -0.75 4.34 4.38 1aryA1 ARG 251 HB2 -0.17 0.08 0.15 -0.04 1.90 1.92 1aryA1 ARG 251 HB3 -0.11 -0.12 0.07 -0.04 1.80 1.59 1aryA1 ARG 251 HG2 -0.13 0.01 -0.00 -0.04 1.67 1.51 1aryA1 ARG 251 HG3 -0.22 -0.00 -0.19 -0.04 1.67 1.21 1aryA1 ARG 251 HD2 -0.16 0.14 -0.00 -0.04 3.22 3.15 1aryA1 ARG 251 HD3 -0.11 -0.13 -0.01 -0.04 3.22 2.92 1aryA1 ASP 252 H -0.15 0.39 0.04 -0.55 8.40 8.13 1aryA1 ASP 252 HA -0.05 0.04 0.57 -0.75 4.63 4.44 1aryA1 ASP 252 HB2 -0.06 0.17 0.09 -0.04 2.71 2.86 1aryA1 ASP 252 HB3 -0.04 -0.03 0.12 -0.04 2.70 2.71 1aryA1 SER 253 H -0.02 0.15 0.24 -0.55 8.46 8.29 1aryA1 SER 253 HA -0.00 0.19 0.28 -0.75 4.49 4.20 1aryA1 SER 253 HB2 0.00 0.01 0.10 -0.04 3.95 4.02 1aryA1 SER 253 HB3 -0.01 0.10 0.19 -0.04 3.93 4.17 1aryA1 ARG 254 H 0.01 0.03 -0.27 -0.55 8.46 7.68 1aryA1 ARG 254 HA 0.02 0.14 0.50 -0.75 4.34 4.25 1aryA1 ARG 254 HB2 0.03 -0.03 -0.00 -0.04 1.90 1.85 1aryA1 ARG 254 HB3 0.04 0.01 0.01 -0.04 1.80 1.82 1aryA1 ARG 254 HG2 0.02 0.02 0.02 -0.04 1.67 1.70 1aryA1 ARG 254 HG3 0.02 0.03 -0.00 -0.04 1.67 1.67 1aryA1 ARG 254 HD2 0.01 0.01 0.00 -0.04 3.22 3.20 1aryA1 ARG 254 HD3 0.01 -0.04 0.00 -0.04 3.22 3.15 1aryA1 THR 255 H 0.02 0.40 -0.15 -0.55 8.28 8.00 1aryA1 THR 255 HA 0.10 0.11 0.90 -0.75 4.39 4.74 1aryA1 THR 255 HB 0.21 0.02 0.05 -0.04 4.32 4.56 1aryA1 THR 255 HG23 0.11 -0.02 -0.13 -0.04 1.22 1.13 1aryA1 ALA 256 H 0.02 0.44 0.03 -0.55 8.40 8.35 1aryA1 ALA 256 HA 0.05 0.20 0.20 -0.75 4.34 4.04 1aryA1 ALA 256 HB3 -0.01 -0.02 -0.21 -0.04 1.41 1.13 1aryA1 CYS 257 H 0.06 0.15 -0.24 -0.55 8.50 7.92 1aryA1 CYS 257 HA 0.06 0.10 0.44 -0.75 4.58 4.43 1aryA1 CYS 257 HB2 0.04 0.02 0.04 -0.04 2.97 3.03 1aryA1 CYS 257 HB3 0.03 0.02 0.01 -0.04 2.97 2.99 1aryA1 ARG 258 H 0.09 0.19 -0.20 -0.55 8.46 7.99 1aryA1 ARG 258 HA 0.01 0.03 0.36 -0.75 4.34 3.98 1aryA1 ARG 258 HB2 0.06 -0.07 0.08 -0.04 1.90 1.93 1aryA1 ARG 258 HB3 0.12 0.15 0.10 -0.04 1.80 2.13 1aryA1 ARG 258 HG2 0.04 -0.02 0.08 -0.04 1.67 1.73 1aryA1 ARG 258 HG3 -0.01 0.04 -0.13 -0.04 1.67 1.52 1aryA1 ARG 258 HD2 -0.04 0.01 0.00 -0.04 3.22 3.15 1aryA1 ARG 258 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.14 1aryA1 TRP 259 H 0.30 0.49 -0.17 -0.55 7.97 8.05 1aryA1 TRP 259 HA -0.03 0.00 0.30 -0.75 4.62 4.14 1aryA1 TRP 259 HB2 0.06 0.06 0.00 -0.04 3.23 3.31 1aryA1 TRP 259 HB3 0.05 0.16 0.08 -0.04 3.23 3.48 1aryA1 TRP 259 HD1 0.10 0.03 -0.18 -0.04 7.22 7.13 1aryA1 TRP 259 HE1 -0.11 0.14 0.04 -0.04 10.20 10.23 1aryA1 TRP 259 HE3 0.12 -0.03 -0.17 -0.04 7.59 7.47 1aryA1 TRP 259 HZ2 -0.49 0.03 -0.09 -0.04 7.44 6.86 1aryA1 TRP 259 HZ3 0.11 -0.07 -0.11 -0.04 7.13 7.01 1aryA1 TRP 259 HH2 0.17 -0.08 -0.03 -0.04 7.19 7.20 1aryA1 GLN 260 H 0.22 0.49 -0.19 -0.55 8.47 8.45 1aryA1 GLN 260 HA 0.18 0.05 0.39 -0.75 4.36 4.23 1aryA1 GLN 260 HB2 0.16 0.06 0.14 -0.04 2.15 2.47 1aryA1 GLN 260 HB3 0.07 0.06 0.15 -0.04 2.02 2.26 1aryA1 GLN 260 HG2 -0.06 -0.01 -0.17 -0.04 2.40 2.12 1aryA1 GLN 260 HG3 0.07 -0.03 0.07 -0.04 2.39 2.46 1aryA1 GLN 260 HE21 0.08 0.44 -0.35 -0.04 6.97 7.09 1aryA1 GLN 260 HE22 -0.00 -0.01 -0.26 -0.04 7.69 7.37 1aryA1 SER 261 H -0.02 0.48 -0.16 -0.55 8.46 8.22 1aryA1 SER 261 HA -0.10 0.03 0.43 -0.75 4.49 4.09 1aryA1 SER 261 HB2 -0.07 -0.09 0.08 -0.04 3.95 3.83 1aryA1 SER 261 HB3 -0.04 0.02 0.09 -0.04 3.93 3.95 1aryA1 MET 262 H -0.24 0.45 -0.47 -0.55 8.47 7.66 1aryA1 MET 262 HA -0.31 -0.01 0.56 -0.75 4.52 4.00 1aryA1 MET 262 HB2 -1.14 0.28 0.09 -0.04 2.15 1.35 1aryA1 MET 262 HB3 -1.40 -0.09 0.08 -0.04 2.03 0.58 1aryA1 MET 262 HG2 -0.38 0.20 -0.03 -0.04 2.63 2.38 1aryA1 MET 262 HG3 -0.81 -0.03 -0.12 -0.04 2.56 1.56 1aryA1 MET 262 HE3 -0.15 0.01 -0.02 -0.04 2.10 1.90 1aryA1 THR 263 H -0.16 0.47 -0.37 -0.55 8.28 7.67 1aryA1 THR 263 HA -0.04 0.10 0.35 -0.75 4.39 4.04 1aryA1 THR 263 HB 0.04 -0.08 -0.01 -0.04 4.32 4.23 1aryA1 THR 263 HG23 0.16 0.01 -0.12 -0.04 1.22 1.22 1aryA1 SER 264 H -0.13 0.18 -0.20 -0.55 8.46 7.77 1aryA1 SER 264 HA -0.06 0.32 1.20 -0.75 4.49 5.19 1aryA1 SER 264 HB2 -0.08 -0.01 0.06 -0.04 3.95 3.88 1aryA1 SER 264 HB3 -0.13 0.04 -0.17 -0.04 3.93 3.62 1aryA1 SER 265 H -0.09 0.27 -0.08 -0.55 8.46 8.01 1aryA1 SER 265 HA -0.04 0.19 0.94 -0.75 4.49 4.83 1aryA1 SER 265 HB2 -0.05 0.15 -0.02 -0.04 3.95 3.99 1aryA1 SER 265 HB3 -0.06 0.06 0.14 -0.04 3.93 4.03 1aryA1 ASN 266 H -0.04 0.28 0.14 -0.55 8.53 8.37 1aryA1 ASN 266 HA -0.08 0.11 0.45 -0.75 4.76 4.49 1aryA1 ASN 266 HB2 -0.02 0.00 0.16 -0.04 2.88 2.99 1aryA1 ASN 266 HB3 -0.02 0.17 0.10 -0.04 2.79 3.00 1aryA1 ASN 266 HD21 -0.02 0.05 0.01 -0.04 7.03 7.02 1aryA1 ASN 266 HD22 -0.02 0.06 0.08 -0.04 7.74 7.82 1aryA1 GLU 267 H -0.02 0.09 -0.04 -0.55 8.60 8.09 1aryA1 GLU 267 HA 0.02 0.15 0.43 -0.75 4.29 4.13 1aryA1 GLU 267 HB2 -0.00 0.04 0.11 -0.04 2.09 2.20 1aryA1 GLU 267 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.96 1aryA1 GLU 267 HG2 0.00 -0.01 -0.12 -0.04 2.34 2.17 1aryA1 GLU 267 HG3 0.01 0.04 0.05 -0.04 2.34 2.40 1aryA1 VAL 268 H -0.03 0.05 -0.30 -0.55 8.24 7.40 1aryA1 VAL 268 HA -0.01 0.04 0.38 -0.75 4.13 3.79 1aryA1 VAL 268 HB -0.06 0.10 0.14 -0.04 2.12 2.25 1aryA1 VAL 268 HG13 -0.06 0.01 -0.11 -0.04 0.97 0.78 1aryA1 VAL 268 HG23 -0.03 -0.01 0.02 -0.04 0.95 0.88 1aryA1 MET 269 H -0.07 0.51 -0.05 -0.55 8.47 8.31 1aryA1 MET 269 HA -0.08 -0.00 0.40 -0.75 4.52 4.09 1aryA1 MET 269 HB2 -0.17 0.11 0.16 -0.04 2.15 2.20 1aryA1 MET 269 HB3 -0.12 0.03 0.17 -0.04 2.03 2.07 1aryA1 MET 269 HG2 -0.12 -0.02 -0.22 -0.04 2.63 2.23 1aryA1 MET 269 HG3 -0.12 -0.02 0.02 -0.04 2.56 2.40 1aryA1 MET 269 HE3 -0.64 -0.02 -0.26 -0.04 2.10 1.14 1aryA1 GLY 270 H 0.05 0.62 -0.14 -0.55 8.43 8.41 1aryA1 GLY 270 HA2 0.40 0.04 0.35 -0.51 4.01 4.28 1aryA1 GLY 270 HA3 0.19 0.12 0.31 -0.51 4.01 4.12 1aryA1 GLN 271 H 0.06 0.46 -0.16 -0.55 8.47 8.29 1aryA1 GLN 271 HA 0.06 0.03 0.51 -0.75 4.36 4.20 1aryA1 GLN 271 HB2 0.03 0.11 0.15 -0.04 2.15 2.40 1aryA1 GLN 271 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 1aryA1 GLN 271 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.33 1aryA1 GLN 271 HG3 0.02 -0.05 -0.01 -0.04 2.39 2.31 1aryA1 GLN 271 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 1aryA1 GLN 271 HE22 0.02 0.02 0.00 -0.04 7.69 7.68 1aryA1 ARG 272 H 0.05 0.56 -0.09 -0.55 8.46 8.43 1aryA1 ARG 272 HA 0.03 -0.03 0.43 -0.75 4.34 4.02 1aryA1 ARG 272 HB2 0.02 0.14 0.14 -0.04 1.90 2.16 1aryA1 ARG 272 HB3 0.02 -0.09 0.03 -0.04 1.80 1.72 1aryA1 ARG 272 HG2 0.01 -0.10 -0.00 -0.04 1.67 1.54 1aryA1 ARG 272 HG3 -0.00 0.44 0.10 -0.04 1.67 2.17 1aryA1 ARG 272 HD2 -0.01 -0.07 -0.04 -0.04 3.22 3.06 1aryA1 ARG 272 HD3 -0.02 -0.04 -0.04 -0.04 3.22 3.09 1aryA1 TYR 273 H 0.22 0.61 -0.10 -0.55 8.29 8.47 1aryA1 TYR 273 HA 0.03 0.01 0.28 -0.75 4.56 4.12 1aryA1 TYR 273 HB2 0.17 0.08 0.13 -0.04 3.06 3.40 1aryA1 TYR 273 HB3 0.17 0.10 0.15 -0.04 2.98 3.36 1aryA1 TYR 273 HD2 -0.02 0.13 0.01 -0.04 7.15 7.23 1aryA1 TYR 273 HE2 -0.17 0.06 0.01 -0.04 6.85 6.71 1aryA1 ARG 274 H 0.14 0.60 -0.16 -0.55 8.46 8.49 1aryA1 ARG 274 HA -0.11 -0.01 0.32 -0.75 4.34 3.78 1aryA1 ARG 274 HB2 0.06 0.17 0.11 -0.04 1.90 2.19 1aryA1 ARG 274 HB3 0.02 0.06 0.11 -0.04 1.80 1.95 1aryA1 ARG 274 HG2 -0.03 -0.13 -0.06 -0.04 1.67 1.41 1aryA1 ARG 274 HG3 -0.02 0.01 -0.11 -0.04 1.67 1.50 1aryA1 ARG 274 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.11 1aryA1 ARG 274 HD3 0.00 -0.05 -0.04 -0.04 3.22 3.10 1aryA1 ALA 275 H 0.01 0.52 -0.21 -0.55 8.40 8.17 1aryA1 ALA 275 HA -0.01 -0.02 0.45 -0.75 4.34 4.01 1aryA1 ALA 275 HB3 0.01 0.03 0.11 -0.04 1.41 1.53 1aryA1 ALA 276 H -0.02 0.62 -0.08 -0.55 8.40 8.37 1aryA1 ALA 276 HA 0.11 -0.04 0.35 -0.75 4.34 3.99 1aryA1 ALA 276 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 1aryA1 MET 277 H -0.25 0.78 -0.04 -0.55 8.47 8.41 1aryA1 MET 277 HA -0.14 -0.01 0.35 -0.75 4.52 3.96 1aryA1 MET 277 HB2 -0.30 0.08 0.10 -0.04 2.15 1.99 1aryA1 MET 277 HB3 -0.20 -0.05 -0.02 -0.04 2.03 1.73 1aryA1 MET 277 HG2 -1.02 0.13 0.04 -0.04 2.63 1.74 1aryA1 MET 277 HG3 -0.94 -0.00 -0.05 -0.04 2.56 1.53 1aryA1 MET 277 HE3 -0.09 -0.00 -0.02 -0.04 2.10 1.94 1aryA1 ALA 278 H -0.07 0.59 -0.17 -0.55 8.40 8.20 1aryA1 ALA 278 HA -0.03 -0.02 0.42 -0.75 4.34 3.95 1aryA1 ALA 278 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 1aryA1 LYS 279 H 0.04 0.44 -0.24 -0.55 8.42 8.10 1aryA1 LYS 279 HA -0.00 -0.02 0.39 -0.75 4.32 3.93 1aryA1 LYS 279 HB2 0.02 -0.04 0.08 -0.04 1.87 1.90 1aryA1 LYS 279 HB3 0.17 0.17 0.19 -0.04 1.79 2.28 1aryA1 LYS 279 HG2 -0.20 0.03 -0.24 -0.04 1.46 1.00 1aryA1 LYS 279 HG3 -0.11 -0.05 -0.01 -0.04 1.46 1.25 1aryA1 LYS 279 HD2 -0.03 -0.06 -0.00 -0.04 1.69 1.55 1aryA1 LYS 279 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 1aryA1 LYS 279 HE2 -0.77 0.05 -0.18 -0.04 2.99 2.05 1aryA1 LYS 279 HE3 -0.25 -0.04 -0.01 -0.04 2.99 2.65 1aryA1 MET 280 H 0.18 0.54 -0.01 -0.55 8.47 8.64 1aryA1 MET 280 HA 0.32 0.02 0.40 -0.75 4.52 4.50 1aryA1 MET 280 HB2 0.19 0.01 0.08 -0.04 2.15 2.39 1aryA1 MET 280 HB3 0.07 0.09 0.10 -0.04 2.03 2.25 1aryA1 MET 280 HG2 0.15 -0.01 -0.13 -0.04 2.63 2.60 1aryA1 MET 280 HG3 0.28 -0.01 0.02 -0.04 2.56 2.81 1aryA1 MET 280 HE3 0.08 0.01 -0.16 -0.04 2.10 1.99 1aryA1 SER 281 H 0.03 0.48 -0.34 -0.55 8.46 8.09 1aryA1 SER 281 HA 0.04 0.01 0.32 -0.75 4.49 4.11 1aryA1 SER 281 HB2 -0.02 -0.11 0.09 -0.04 3.95 3.87 1aryA1 SER 281 HB3 -0.01 0.06 0.09 -0.04 3.93 4.04 1aryA1 VAL 282 H 0.01 0.42 -0.41 -0.55 8.24 7.70 1aryA1 VAL 282 HA 0.07 0.18 0.85 -0.75 4.13 4.48 1aryA1 VAL 282 HB 0.04 -0.11 0.00 -0.04 2.12 2.01 1aryA1 VAL 282 HG13 -0.04 -0.02 -0.20 -0.04 0.97 0.67 1aryA1 VAL 282 HG23 -0.02 0.05 -0.00 -0.04 0.95 0.93 1aryA1 LEU 283 H -0.01 0.43 -0.14 -0.55 8.37 8.10 1aryA1 LEU 283 HA -0.41 0.01 0.55 -0.75 4.35 3.74 1aryA1 LEU 283 HB2 -0.05 0.22 0.25 -0.04 1.64 2.02 1aryA1 LEU 283 HB3 -0.33 -0.03 0.11 -0.04 1.64 1.35 1aryA1 LEU 283 HG -0.41 0.04 0.07 -0.04 1.64 1.30 1aryA1 LEU 283 HD13 -0.15 0.01 -0.04 -0.04 0.93 0.70 1aryA1 LEU 283 HD23 0.22 0.03 -0.05 -0.04 0.89 1.05 1aryA1 GLY 284 H -0.61 0.14 0.20 -0.55 8.43 7.62 1aryA1 GLY 284 HA2 -0.23 -0.05 0.25 -0.51 4.01 3.47 1aryA1 GLY 284 HA3 -0.37 0.30 0.47 -0.51 4.01 3.90 1aryA1 PHE 285 H -0.03 0.70 -0.08 -0.55 8.34 8.38 1aryA1 PHE 285 HA -0.02 0.14 0.90 -0.75 4.62 4.89 1aryA1 PHE 285 HB2 -0.05 0.04 -0.15 -0.04 3.15 2.95 1aryA1 PHE 285 HB3 -0.03 -0.11 -0.06 -0.04 3.06 2.82 1aryA1 PHE 285 HD2 -0.03 0.02 -0.21 -0.04 7.28 7.02 1aryA1 PHE 285 HE2 0.02 -0.10 -0.19 -0.04 7.38 7.08 1aryA1 PHE 285 HZ 0.06 -0.00 -0.09 -0.04 7.32 7.24 1aryA1 ASP 286 H 0.15 0.20 0.11 -0.55 8.40 8.31 1aryA1 ASP 286 HA 0.03 0.20 0.84 -0.75 4.63 4.94 1aryA1 ASP 286 HB2 0.02 0.09 0.04 -0.04 2.71 2.83 1aryA1 ASP 286 HB3 0.05 0.00 0.18 -0.04 2.70 2.89 1aryA1 ARG 287 H 0.01 0.28 0.08 -0.55 8.46 8.28 1aryA1 ARG 287 HA -0.02 0.08 0.20 -0.75 4.34 3.86 1aryA1 ARG 287 HB2 -0.04 0.01 0.05 -0.04 1.90 1.88 1aryA1 ARG 287 HB3 -0.02 0.10 0.06 -0.04 1.80 1.90 1aryA1 ARG 287 HG2 -0.01 -0.01 0.07 -0.04 1.67 1.67 1aryA1 ARG 287 HG3 -0.02 0.00 -0.17 -0.04 1.67 1.45 1aryA1 ARG 287 HD2 -0.02 0.07 -0.03 -0.04 3.22 3.20 1aryA1 ARG 287 HD3 -0.02 0.00 -0.03 -0.04 3.22 3.13 1aryA1 ASN 288 H 0.00 0.05 -0.38 -0.55 8.53 7.65 1aryA1 ASN 288 HA -0.01 0.15 0.46 -0.75 4.76 4.60 1aryA1 ASN 288 HB2 0.00 -0.01 -0.04 -0.04 2.88 2.79 1aryA1 ASN 288 HB3 -0.00 0.03 0.12 -0.04 2.79 2.89 1aryA1 ASN 288 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.96 1aryA1 ASN 288 HD22 -0.01 0.05 -0.08 -0.04 7.74 7.66 1aryA1 ALA 289 H 0.01 0.53 -0.30 -0.55 8.40 8.10 1aryA1 ALA 289 HA 0.01 0.16 0.91 -0.75 4.34 4.66 1aryA1 ALA 289 HB3 0.04 -0.01 0.09 -0.04 1.41 1.49 1aryA1 LEU 290 H -0.03 0.29 -0.24 -0.55 8.37 7.84 1aryA1 LEU 290 HA -0.07 0.15 0.73 -0.75 4.35 4.41 1aryA1 LEU 290 HB2 -0.09 0.12 0.01 -0.04 1.64 1.64 1aryA1 LEU 290 HB3 -0.16 -0.05 -0.08 -0.04 1.64 1.31 1aryA1 LEU 290 HG -0.03 0.04 -0.19 -0.04 1.64 1.42 1aryA1 LEU 290 HD13 -0.14 -0.01 -0.21 -0.04 0.93 0.52 1aryA1 LEU 290 HD23 -0.14 -0.01 -0.44 -0.04 0.89 0.26 1aryA1 THR 291 H -0.11 0.65 0.34 -0.55 8.28 8.60 1aryA1 THR 291 HA -0.06 0.15 0.84 -0.75 4.39 4.57 1aryA1 THR 291 HB -0.06 -0.03 0.09 -0.04 4.32 4.28 1aryA1 THR 291 HG23 -0.02 -0.03 -0.15 -0.04 1.22 0.99 1aryA1 ASP 292 H -0.07 0.19 0.17 -0.55 8.40 8.15 1aryA1 ASP 292 HA -0.18 0.15 0.80 -0.75 4.63 4.64 1aryA1 ASP 292 HB2 -0.07 0.09 0.11 -0.04 2.71 2.80 1aryA1 ASP 292 HB3 -0.05 -0.01 0.21 -0.04 2.70 2.81 1aryA1 CYS 293 H -0.24 0.76 0.36 -0.55 8.50 8.83 1aryA1 CYS 293 HA 0.00 0.10 0.85 -0.75 4.58 4.78 1aryA1 CYS 293 HB2 -0.24 0.08 -0.04 -0.04 2.97 2.73 1aryA1 CYS 293 HB3 0.07 -0.02 0.16 -0.04 2.97 3.14 1aryA1 SER 294 H -0.02 0.12 0.02 -0.55 8.46 8.04 1aryA1 SER 294 HA 0.10 0.12 0.39 -0.75 4.49 4.34 1aryA1 SER 294 HB2 0.01 -0.01 0.07 -0.04 3.95 3.98 1aryA1 SER 294 HB3 0.01 0.18 0.05 -0.04 3.93 4.14 1aryA1 ASP 295 H 0.05 -0.01 -0.29 -0.55 8.40 7.60 1aryA1 ASP 295 HA 0.05 0.15 0.36 -0.75 4.63 4.45 1aryA1 ASP 295 HB2 0.10 0.10 0.05 -0.04 2.71 2.92 1aryA1 ASP 295 HB3 0.06 -0.03 0.06 -0.04 2.70 2.74 1aryA1 VAL 296 H 0.06 0.34 -0.38 -0.55 8.24 7.70 1aryA1 VAL 296 HA 0.04 0.04 0.34 -0.75 4.13 3.79 1aryA1 VAL 296 HB 0.04 0.12 0.03 -0.04 2.12 2.27 1aryA1 VAL 296 HG13 -0.32 -0.03 -0.14 -0.04 0.97 0.43 1aryA1 VAL 296 HG23 -0.40 -0.04 -0.05 -0.04 0.95 0.42 1aryA1 ILE 297 H 0.02 0.39 -0.35 -0.55 8.25 7.77 1aryA1 ILE 297 HA -0.11 0.03 0.35 -0.75 4.18 3.70 1aryA1 ILE 297 HB -0.03 0.06 0.09 -0.04 1.89 1.97 1aryA1 ILE 297 HG12 0.01 -0.08 0.04 -0.04 1.49 1.42 1aryA1 ILE 297 HG13 -0.06 0.10 -0.07 -0.04 1.21 1.14 1aryA1 ILE 297 HG23 -0.12 0.03 -0.16 -0.04 0.93 0.64 1aryA1 ILE 297 HD13 -0.37 -0.04 -0.17 -0.04 0.88 0.25 1aryA1 PRO 298 HA 0.01 0.03 0.52 -0.51 4.44 4.48 1aryA1 PRO 298 HB2 -0.00 0.11 0.06 -0.04 2.28 2.40 1aryA1 PRO 298 HB3 0.03 -0.03 0.08 -0.04 2.02 2.05 1aryA1 PRO 298 HG2 -0.06 0.11 -0.04 -0.04 2.03 1.99 1aryA1 PRO 298 HG3 -0.03 -0.02 0.03 -0.04 2.03 1.97 1aryA1 PRO 298 HD2 -0.12 0.02 0.15 -0.04 3.68 3.69 1aryA1 PRO 298 HD3 -0.03 0.21 0.24 -0.04 3.65 4.03 1aryA1 SER 299 H -0.00 0.02 0.13 -0.55 8.46 8.06 1aryA1 SER 299 HA -0.02 0.10 0.63 -0.75 4.49 4.44 1aryA1 SER 299 HB2 -0.00 -0.03 0.03 -0.04 3.95 3.90 1aryA1 SER 299 HB3 -0.01 0.04 0.09 -0.04 3.93 4.02 1aryA1 ALA 300 H -0.03 0.08 0.10 -0.55 8.40 8.01 1aryA1 ALA 300 HA -0.04 0.41 0.74 -0.75 4.34 4.69 1aryA1 ALA 300 HB3 -0.04 0.02 0.05 -0.04 1.41 1.40 1aryA1 VAL 301 H -0.02 0.20 0.06 -0.55 8.24 7.93 1aryA1 VAL 301 HA -0.01 0.03 0.54 -0.75 4.13 3.94 1aryA1 VAL 301 HB -0.01 -0.04 0.12 -0.04 2.12 2.15 1aryA1 VAL 301 HG13 -0.01 0.03 0.07 -0.04 0.97 1.01 1aryA1 VAL 301 HG23 -0.00 0.00 -0.04 -0.04 0.95 0.86 1aryA1 SER 302 H -0.00 0.07 0.15 -0.55 8.46 8.13 1aryA1 SER 302 HA 0.01 0.12 0.68 -0.75 4.49 4.54 1aryA1 SER 302 HB2 0.00 -0.04 0.06 -0.04 3.95 3.93 1aryA1 SER 302 HB3 0.01 0.03 -0.01 -0.04 3.93 3.92 1aryA1 ASN 303 H 0.01 0.20 0.16 -0.55 8.53 8.36 1aryA1 ASN 303 HA 0.01 0.14 0.79 -0.75 4.76 4.94 1aryA1 ASN 303 HB2 0.02 0.11 -0.11 -0.04 2.88 2.86 1aryA1 ASN 303 HB3 0.02 0.01 0.21 -0.04 2.79 2.99 1aryA1 ASN 303 HD21 -0.01 -0.00 -0.08 -0.04 7.03 6.90 1aryA1 ASN 303 HD22 -0.01 0.04 0.00 -0.04 7.74 7.73 1aryA1 ASN 304 H 0.00 0.19 0.06 -0.55 8.53 8.24 1aryA1 ASN 304 HA -0.00 0.22 0.81 -0.75 4.76 5.04 1aryA1 ASN 304 HB2 -0.00 0.01 0.02 -0.04 2.88 2.87 1aryA1 ASN 304 HB3 -0.00 -0.01 0.13 -0.04 2.79 2.86 1aryA1 ASN 304 HD21 0.00 -0.02 -0.11 -0.04 7.03 6.86 1aryA1 ASN 304 HD22 0.00 0.06 -0.12 -0.04 7.74 7.64 1aryA1 ALA 305 H -0.00 0.04 -0.17 -0.55 8.40 7.72 1aryA1 ALA 305 HA -0.00 0.08 0.63 -0.75 4.34 4.29 1aryA1 ALA 305 HB3 -0.00 0.02 0.01 -0.04 1.41 1.39 1aryA1 ALA 306 H -0.00 0.08 0.14 -0.55 8.40 8.08 1aryA1 ALA 306 HA -0.01 0.11 0.61 -0.75 4.34 4.30 1aryA1 ALA 306 HB3 -0.00 0.01 0.11 -0.04 1.41 1.48 1aryA1 PRO 307 HA 0.01 -0.02 0.54 -0.51 4.44 4.46 1aryA1 PRO 307 HB2 0.00 0.06 0.03 -0.04 2.28 2.33 1aryA1 PRO 307 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 1aryA1 PRO 307 HG2 -0.02 0.03 0.19 -0.04 2.03 2.19 1aryA1 PRO 307 HG3 -0.03 0.02 -0.04 -0.04 2.03 1.94 1aryA1 PRO 307 HD2 -0.01 0.07 0.28 -0.04 3.68 3.98 1aryA1 PRO 307 HD3 -0.02 0.08 0.07 -0.04 3.65 3.74 1aryA1 VAL 308 H 0.03 0.17 0.16 -0.55 8.24 8.05 1aryA1 VAL 308 HA 0.03 0.25 0.80 -0.75 4.13 4.45 1aryA1 VAL 308 HB 0.02 0.08 -0.35 -0.04 2.12 1.83 1aryA1 VAL 308 HG13 0.01 0.02 -0.30 -0.04 0.97 0.66 1aryA1 VAL 308 HG23 0.01 -0.02 -0.17 -0.04 0.95 0.72 1aryA1 ILE 309 H 0.05 0.74 0.20 -0.55 8.25 8.69 1aryA1 ILE 309 HA 0.09 0.11 0.61 -0.75 4.18 4.24 1aryA1 ILE 309 HB 0.05 -0.01 0.08 -0.04 1.89 1.97 1aryA1 ILE 309 HG12 0.12 0.02 -0.15 -0.04 1.49 1.44 1aryA1 ILE 309 HG13 0.11 0.02 -0.19 -0.04 1.21 1.11 1aryA1 ILE 309 HG23 0.06 0.01 -0.27 -0.04 0.93 0.68 1aryA1 ILE 309 HD13 0.10 -0.01 -0.26 -0.04 0.88 0.67 1aryA1 PRO 310 HA -0.01 0.02 0.43 -0.51 4.44 4.37 1aryA1 PRO 310 HB2 -0.21 0.08 -0.06 -0.04 2.28 2.06 1aryA1 PRO 310 HB3 -0.12 -0.00 0.05 -0.04 2.02 1.91 1aryA1 PRO 310 HG2 0.23 0.03 0.02 -0.04 2.03 2.26 1aryA1 PRO 310 HG3 0.06 0.04 -0.05 -0.04 2.03 2.05 1aryA1 PRO 310 HD2 0.23 0.12 0.09 -0.04 3.68 4.08 1aryA1 PRO 310 HD3 0.13 0.22 0.23 -0.04 3.65 4.19 1aryA1 GLY 311 H -0.08 0.10 0.08 -0.55 8.43 7.99 1aryA1 GLY 311 HA2 -0.06 0.12 0.14 -0.51 4.01 3.71 1aryA1 GLY 311 HA3 -0.08 0.02 0.20 -0.51 4.01 3.64 1aryA1 GLY 312 H -0.00 0.07 -0.11 -0.55 8.43 7.84 1aryA1 GLY 312 HA2 0.01 0.09 0.49 -0.51 4.01 4.09 1aryA1 GLY 312 HA3 0.01 0.16 0.66 -0.51 4.01 4.33 1aryA1 LEU 313 H 0.04 0.37 -0.31 -0.55 8.37 7.92 1aryA1 LEU 313 HA 0.02 -0.01 0.41 -0.75 4.35 4.02 1aryA1 LEU 313 HB2 0.07 0.11 -0.00 -0.04 1.64 1.78 1aryA1 LEU 313 HB3 0.03 -0.05 0.07 -0.04 1.64 1.65 1aryA1 LEU 313 HG 0.10 0.06 -0.04 -0.04 1.64 1.72 1aryA1 LEU 313 HD13 0.14 0.02 -0.01 -0.04 0.93 1.04 1aryA1 LEU 313 HD23 0.04 -0.02 0.01 -0.04 0.89 0.88 1aryA1 THR 314 H -0.00 0.07 0.15 -0.55 8.28 7.95 1aryA1 THR 314 HA 0.02 0.29 0.89 -0.75 4.39 4.84 1aryA1 THR 314 HB 0.01 -0.10 0.19 -0.04 4.32 4.38 1aryA1 THR 314 HG23 0.01 0.06 -0.12 -0.04 1.22 1.13 1aryA1 VAL 315 H 0.00 0.19 0.16 -0.55 8.24 8.05 1aryA1 VAL 315 HA -0.13 0.14 0.38 -0.75 4.13 3.77 1aryA1 VAL 315 HB 0.05 0.05 0.13 -0.04 2.12 2.31 1aryA1 VAL 315 HG13 0.00 -0.00 -0.00 -0.04 0.97 0.93 1aryA1 VAL 315 HG23 -0.05 0.03 0.04 -0.04 0.95 0.93 1aryA1 ASP 316 H -0.03 0.01 -0.25 -0.55 8.40 7.58 1aryA1 ASP 316 HA -0.05 0.09 0.32 -0.75 4.63 4.23 1aryA1 ASP 316 HB2 -0.03 0.02 -0.10 -0.04 2.71 2.56 1aryA1 ASP 316 HB3 -0.03 0.04 0.08 -0.04 2.70 2.75 1aryA1 ASP 317 H -0.06 0.34 -0.47 -0.55 8.40 7.67 1aryA1 ASP 317 HA -0.06 0.16 0.80 -0.75 4.63 4.78 1aryA1 ASP 317 HB2 -0.03 0.14 0.09 -0.04 2.71 2.87 1aryA1 ASP 317 HB3 -0.04 -0.01 0.16 -0.04 2.70 2.77 1aryA1 ILE 318 H -0.16 0.39 -0.19 -0.55 8.25 7.75 1aryA1 ILE 318 HA -0.17 0.17 0.45 -0.75 4.18 3.87 1aryA1 ILE 318 HB -0.48 0.08 0.16 -0.04 1.89 1.62 1aryA1 ILE 318 HG12 -1.02 -0.11 -0.13 -0.04 1.49 0.18 1aryA1 ILE 318 HG13 -0.29 0.10 -0.38 -0.04 1.21 0.59 1aryA1 ILE 318 HG23 -0.38 -0.02 -0.06 -0.04 0.93 0.42 1aryA1 ILE 318 HD13 -0.12 0.03 -0.14 -0.04 0.88 0.61 1aryA1 GLU 319 H -0.13 0.83 0.17 -0.55 8.60 8.92 1aryA1 GLU 319 HA -0.09 0.06 0.59 -0.75 4.29 4.09 1aryA1 GLU 319 HB2 -0.10 0.10 0.18 -0.04 2.09 2.22 1aryA1 GLU 319 HB3 -0.08 -0.07 0.05 -0.04 1.99 1.85 1aryA1 GLU 319 HG2 -0.08 -0.03 -0.11 -0.04 2.34 2.08 1aryA1 GLU 319 HG3 -0.10 0.14 -0.10 -0.04 2.34 2.24 1aryA1 VAL 320 H -0.12 0.33 -0.14 -0.55 8.24 7.76 1aryA1 VAL 320 HA -0.02 -0.04 0.38 -0.75 4.13 3.70 1aryA1 VAL 320 HB -0.03 -0.00 0.12 -0.04 2.12 2.17 1aryA1 VAL 320 HG13 0.11 -0.02 -0.06 -0.04 0.97 0.95 1aryA1 VAL 320 HG23 -0.16 0.04 0.02 -0.04 0.95 0.81 1aryA1 SER 321 H 0.02 0.13 0.23 -0.55 8.46 8.29 1aryA1 SER 321 HA -0.02 0.14 0.79 -0.75 4.49 4.65 1aryA1 SER 321 HB2 -0.05 0.13 0.17 -0.04 3.95 4.16 1aryA1 SER 321 HB3 -0.05 -0.02 0.19 -0.04 3.93 4.01 1aryA1 CYS 322 H 0.06 0.13 -0.05 -0.55 8.50 8.10 1aryA1 CYS 322 HA 0.03 0.14 0.81 -0.75 4.58 4.81 1aryA1 CYS 322 HB2 0.07 0.07 -0.21 -0.04 2.97 2.86 1aryA1 CYS 322 HB3 0.07 0.11 0.12 -0.04 2.97 3.23 1aryA1 PRO 323 HA 0.01 0.12 0.19 -0.51 4.44 4.26 1aryA1 PRO 323 HB2 0.01 -0.00 -0.02 -0.04 2.28 2.22 1aryA1 PRO 323 HB3 0.00 0.04 0.04 -0.04 2.02 2.06 1aryA1 PRO 323 HG2 0.01 -0.02 0.07 -0.04 2.03 2.05 1aryA1 PRO 323 HG3 0.00 0.11 0.05 -0.04 2.03 2.15 1aryA1 PRO 323 HD2 0.02 -0.03 0.14 -0.04 3.68 3.77 1aryA1 PRO 323 HD3 0.01 0.31 0.31 -0.04 3.65 4.24 1aryA1 SER 324 H 0.02 -0.00 -0.33 -0.55 8.46 7.61 1aryA1 SER 324 HA 0.01 0.22 0.75 -0.75 4.49 4.73 1aryA1 SER 324 HB2 0.01 0.01 0.00 -0.04 3.95 3.93 1aryA1 SER 324 HB3 0.01 -0.02 -0.03 -0.04 3.93 3.85 1aryA1 GLU 325 H 0.03 0.21 -0.17 -0.55 8.60 8.13 1aryA1 GLU 325 HA 0.01 0.14 0.72 -0.75 4.29 4.40 1aryA1 GLU 325 HB2 0.01 -0.09 -0.09 -0.04 2.09 1.88 1aryA1 GLU 325 HB3 0.02 -0.06 0.04 -0.04 1.99 1.94 1aryA1 GLU 325 HG2 -0.02 0.29 -0.10 -0.04 2.34 2.48 1aryA1 GLU 325 HG3 -0.02 -0.06 -0.02 -0.04 2.34 2.21 1aryA1 PRO 326 HA 0.06 0.05 0.51 -0.51 4.44 4.55 1aryA1 PRO 326 HB2 0.02 0.04 -0.06 -0.04 2.28 2.25 1aryA1 PRO 326 HB3 0.04 0.00 0.07 -0.04 2.02 2.09 1aryA1 PRO 326 HG2 0.01 -0.01 0.04 -0.04 2.03 2.03 1aryA1 PRO 326 HG3 0.02 0.05 -0.00 -0.04 2.03 2.06 1aryA1 PRO 326 HD2 0.00 0.06 0.16 -0.04 3.68 3.86 1aryA1 PRO 326 HD3 0.01 0.19 0.18 -0.04 3.65 3.99 1aryA1 PHE 327 H 0.19 0.05 0.11 -0.55 8.34 8.14 1aryA1 PHE 327 HA 0.01 0.09 0.45 -0.75 4.62 4.42 1aryA1 PHE 327 HB2 0.01 -0.04 0.13 -0.04 3.15 3.21 1aryA1 PHE 327 HB3 0.01 -0.05 0.08 -0.04 3.06 3.06 1aryA1 PHE 327 HD2 0.02 -0.04 -0.03 -0.04 7.28 7.19 1aryA1 PHE 327 HE2 0.04 -0.02 -0.04 -0.04 7.38 7.32 1aryA1 PHE 327 HZ 0.04 -0.00 -0.05 -0.04 7.32 7.26 1aryA1 PRO 328 HA -0.14 0.01 0.41 -0.51 4.44 4.21 1aryA1 PRO 328 HB2 -0.34 0.01 -0.18 -0.04 2.28 1.73 1aryA1 PRO 328 HB3 -0.18 -0.00 -0.01 -0.04 2.02 1.78 1aryA1 PRO 328 HG2 -0.37 0.04 0.02 -0.04 2.03 1.68 1aryA1 PRO 328 HG3 -0.24 0.04 0.02 -0.04 2.03 1.81 1aryA1 PRO 328 HD2 -1.76 0.08 0.14 -0.04 3.68 2.11 1aryA1 PRO 328 HD3 -0.49 0.16 0.19 -0.04 3.65 3.46 1aryA1 GLU 329 H -0.05 0.10 0.08 -0.55 8.60 8.19 1aryA1 GLU 329 HA 0.05 0.08 0.52 -0.75 4.29 4.18 1aryA1 GLU 329 HB2 -0.01 -0.04 0.19 -0.04 2.09 2.19 1aryA1 GLU 329 HB3 0.00 -0.00 0.10 -0.04 1.99 2.05 1aryA1 GLU 329 HG2 0.02 0.02 0.02 -0.04 2.34 2.36 1aryA1 GLU 329 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 1aryA1 ILE 330 H 0.09 0.23 0.16 -0.55 8.25 8.17 1aryA1 ILE 330 HA 0.01 0.12 0.74 -0.75 4.18 4.30 1aryA1 ILE 330 HB 0.16 -0.01 -0.05 -0.04 1.89 1.94 1aryA1 ILE 330 HG12 -0.03 0.02 -0.18 -0.04 1.49 1.25 1aryA1 ILE 330 HG13 -0.08 -0.09 -0.64 -0.04 1.21 0.36 1aryA1 ILE 330 HG23 0.07 0.06 -0.29 -0.04 0.93 0.73 1aryA1 ILE 330 HD13 -0.03 -0.01 -0.21 -0.04 0.88 0.58 1aryA1 ALA 331 H 0.02 0.26 0.13 -0.55 8.40 8.26 1aryA1 ALA 331 HA 0.02 0.02 0.63 -0.75 4.34 4.26 1aryA1 ALA 331 HB3 0.01 0.05 0.13 -0.04 1.41 1.56 1aryA1 THR 332 H 0.02 0.09 0.21 -0.55 8.28 8.06 1aryA1 THR 332 HA 0.03 0.26 0.70 -0.75 4.39 4.63 1aryA1 THR 332 HB 0.02 -0.08 0.10 -0.04 4.32 4.31 1aryA1 THR 332 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 1aryA1 ALA 333 H 0.01 0.29 0.19 -0.55 8.40 8.34 1aryA1 ALA 333 HA -0.00 0.16 0.83 -0.75 4.34 4.57 1aryA1 ALA 333 HB3 -0.01 -0.02 -0.04 -0.04 1.41 1.30 1aryA1 SER 334 H -0.01 0.18 0.04 -0.55 8.46 8.14 1aryA1 SER 334 HA -0.00 0.17 0.74 -0.75 4.49 4.64 1aryA1 SER 334 HB2 -0.01 -0.00 0.24 -0.04 3.95 4.14 1aryA1 SER 334 HB3 -0.00 0.02 0.09 -0.04 3.93 4.00 1aryA1 GLY 335 H -0.01 0.36 -0.07 -0.55 8.43 8.17 1aryA1 GLY 335 HA2 -0.02 0.10 0.48 -0.51 4.01 4.07 1aryA1 GLY 335 HA3 -0.03 0.02 0.27 -0.51 4.01 3.77 1aryA1 PRO 336 HA -0.01 0.10 0.64 -0.51 4.44 4.67 1aryA1 PRO 336 HB2 -0.01 0.10 0.09 -0.04 2.28 2.41 1aryA1 PRO 336 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.05 1aryA1 PRO 336 HG2 -0.03 0.10 -0.08 -0.04 2.03 1.98 1aryA1 PRO 336 HG3 -0.02 -0.00 0.03 -0.04 2.03 2.00 1aryA1 PRO 336 HD2 -0.03 0.07 0.20 -0.04 3.68 3.89 1aryA1 PRO 336 HD3 -0.01 0.10 0.07 -0.04 3.65 3.77 1aryA1 LEU 337 H -0.00 0.04 0.14 -0.55 8.37 8.01 1aryA1 LEU 337 HA -0.05 0.08 0.47 -0.75 4.35 4.09 1aryA1 LEU 337 HB2 0.03 -0.11 0.15 -0.04 1.64 1.68 1aryA1 LEU 337 HB3 0.07 0.17 0.06 -0.04 1.64 1.90 1aryA1 LEU 337 HG 0.06 -0.07 0.11 -0.04 1.64 1.70 1aryA1 LEU 337 HD13 0.12 -0.01 0.09 -0.04 0.93 1.10 1aryA1 LEU 337 HD23 0.20 0.03 0.05 -0.04 0.89 1.13 1aryA1 PRO 338 HA -0.11 0.07 0.55 -0.51 4.44 4.43 1aryA1 PRO 338 HB2 -0.25 0.08 -0.06 -0.04 2.28 2.01 1aryA1 PRO 338 HB3 -0.22 -0.01 0.08 -0.04 2.02 1.83 1aryA1 PRO 338 HG2 -1.37 0.06 -0.06 -0.04 2.03 0.62 1aryA1 PRO 338 HG3 -0.69 -0.04 0.01 -0.04 2.03 1.26 1aryA1 PRO 338 HD2 -0.53 0.11 0.16 -0.04 3.68 3.38 1aryA1 PRO 338 HD3 -0.29 0.07 0.18 -0.04 3.65 3.56 1aryA1 SER 339 H -0.05 0.30 0.13 -0.55 8.46 8.30 1aryA1 SER 339 HA 0.05 0.23 0.58 -0.75 4.49 4.60 1aryA1 SER 339 HB2 0.02 0.01 -0.03 -0.04 3.95 3.91 1aryA1 SER 339 HB3 0.00 -0.07 0.08 -0.04 3.93 3.91 1aryA1 LEU 340 H 0.08 0.53 0.15 -0.55 8.37 8.58 1aryA1 LEU 340 HA 0.01 0.07 0.85 -0.75 4.35 4.53 1aryA1 LEU 340 HB2 0.09 0.01 -0.11 -0.04 1.64 1.58 1aryA1 LEU 340 HB3 0.05 0.13 -0.03 -0.04 1.64 1.76 1aryA1 LEU 340 HG 0.20 0.07 -0.19 -0.04 1.64 1.68 1aryA1 LEU 340 HD13 0.17 0.02 -0.31 -0.04 0.93 0.76 1aryA1 LEU 340 HD23 -0.00 -0.02 -0.15 -0.04 0.89 0.67 1aryA1 ALA 341 H 0.01 0.07 0.17 -0.55 8.40 8.10 1aryA1 ALA 341 HA 0.02 0.06 0.58 -0.75 4.34 4.25 1aryA1 ALA 341 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45 1aryA1 PRO 342 HA -0.00 0.18 0.33 -0.51 4.44 4.44 1aryA1 PRO 342 HB2 0.03 -0.05 -0.04 -0.04 2.28 2.17 1aryA1 PRO 342 HB3 0.01 0.11 0.10 -0.04 2.02 2.19 1aryA1 PRO 342 HG2 0.06 -0.06 0.06 -0.04 2.03 2.04 1aryA1 PRO 342 HG3 0.05 0.09 0.04 -0.04 2.03 2.17 1aryA1 PRO 342 HD2 0.03 0.03 0.14 -0.04 3.68 3.84 1aryA1 PRO 342 HD3 0.03 0.07 0.23 -0.04 3.65 3.95 1aryA1 ALA 343 H -0.06 0.58 0.30 -0.55 8.40 8.67 1aryA1 ALA 343 HA -0.02 0.09 0.51 -0.75 4.34 4.17 1aryA1 ALA 343 HB3 -0.06 -0.02 0.02 -0.04 1.41 1.31 1aryA1 PRO 344 HA -0.00 0.15 0.26 -0.51 4.44 4.34 1aryA1 PRO 344 HB2 -0.02 -0.02 0.09 -0.04 2.28 2.30 1aryA1 PRO 344 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 1aryA1 PRO 344 HG2 -0.01 0.07 0.07 -0.04 2.03 2.11 1aryA1 PRO 344 HG3 -0.01 0.08 0.04 -0.04 2.03 2.10 1aryA1 PRO 344 HD2 -0.03 0.13 0.08 -0.04 3.68 3.82 1aryA1 PRO 344 HD3 -0.02 0.15 0.19 -0.04 3.65 3.93