============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 5 1.000 27.472 5.645 16.159 -99.200 -91.000 HIS 32 0.900 23.947 8.784 15.071 -99.200 -91.000 HIS 38 0.900 14.841 26.654 19.342 -99.200 -91.000 PHE 48 1.000 23.853 24.583 17.333 -99.200 -91.000 PHE 64 1.000 18.937 21.516 6.674 -99.200 -91.000 HIS 70 0.900 27.163 22.911 17.579 -99.200 -91.000 PHE 88 1.000 -17.815 15.499 12.092 -99.200 -91.000 PHE 97 1.000 -6.164 20.059 2.294 -99.200 -91.000 PHE 109 1.000 10.386 21.185 -1.910 -99.200 -91.000 PHE 124 1.000 25.262 8.438 5.526 -99.200 -91.000 PHE 129 1.000 11.163 12.905 4.461 -99.200 -91.000 TRP 137 1.040 -6.391 2.092 9.914 -99.200 -91.000 TRP6 137 1.020 -7.073 2.995 11.989 -99.200 -91.000 TYR 145 0.840 -1.608 14.198 11.244 -99.200 -91.000 TYR 177 0.840 -4.987 6.556 17.923 -99.200 -91.000 PHE 197 1.000 -11.296 1.160 15.658 -99.200 -91.000 PHE 215 1.000 16.704 -0.817 11.138 -99.200 -91.000 TYR 223 0.840 19.807 -3.258 -1.179 -99.200 -91.000 HIS 239 0.900 -3.537 -3.097 -1.566 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uznA1 ALA 9 HA 0.02 -0.12 0.18 -0.75 4.34 3.67 1uznA1 ALA 9 HB3 0.01 -0.00 -0.04 -0.04 1.41 1.34 1uznA1 LYS 10 H 0.02 0.03 0.04 -0.55 8.42 7.96 1uznA1 LYS 10 HA 0.04 0.12 0.55 -0.75 4.32 4.28 1uznA1 LYS 10 HB2 0.03 -0.08 0.11 -0.04 1.87 1.89 1uznA1 LYS 10 HB3 0.04 -0.02 0.05 -0.04 1.79 1.82 1uznA1 LYS 10 HG2 0.06 0.05 0.04 -0.04 1.46 1.57 1uznA1 LYS 10 HG3 0.05 -0.07 0.01 -0.04 1.46 1.40 1uznA1 LYS 10 HD2 0.05 -0.07 -0.05 -0.04 1.69 1.58 1uznA1 LYS 10 HD3 0.07 0.27 -0.13 -0.04 1.68 1.85 1uznA1 LYS 10 HE2 0.10 0.01 -0.02 -0.04 2.99 3.04 1uznA1 LYS 10 HE3 0.09 -0.03 -0.01 -0.04 2.99 2.99 1uznA1 PRO 11 HA 0.02 0.07 0.39 -0.51 4.44 4.42 1uznA1 PRO 11 HB2 0.04 -0.07 -0.03 -0.04 2.28 2.17 1uznA1 PRO 11 HB3 0.02 0.06 0.07 -0.04 2.02 2.13 1uznA1 PRO 11 HG2 0.05 0.04 -0.10 -0.04 2.03 1.98 1uznA1 PRO 11 HG3 0.03 0.08 0.06 -0.04 2.03 2.16 1uznA1 PRO 11 HD2 0.06 -0.04 0.14 -0.04 3.68 3.80 1uznA1 PRO 11 HD3 0.04 0.33 0.32 -0.04 3.65 4.30 1uznA1 PRO 12 HA 0.06 -0.02 0.50 -0.51 4.44 4.48 1uznA1 PRO 12 HB2 0.01 0.05 -0.02 -0.04 2.28 2.28 1uznA1 PRO 12 HB3 0.03 -0.00 0.10 -0.04 2.02 2.10 1uznA1 PRO 12 HG2 0.01 0.01 0.08 -0.04 2.03 2.08 1uznA1 PRO 12 HG3 0.02 0.01 0.09 -0.04 2.03 2.11 1uznA1 PRO 12 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 1uznA1 PRO 12 HD3 0.02 0.16 0.17 -0.04 3.65 3.96 1uznA1 PHE 13 H 0.18 0.04 0.17 -0.55 8.34 8.18 1uznA1 PHE 13 HA -0.00 0.04 0.51 -0.75 4.62 4.41 1uznA1 PHE 13 HB2 -0.02 -0.01 0.12 -0.04 3.15 3.20 1uznA1 PHE 13 HB3 -0.03 -0.05 0.10 -0.04 3.06 3.03 1uznA1 PHE 13 HD2 -0.05 -0.09 -0.19 -0.04 7.28 6.91 1uznA1 PHE 13 HE2 -0.26 -0.03 -0.20 -0.04 7.38 6.86 1uznA1 PHE 13 HZ -0.87 -0.16 -0.45 -0.04 7.32 5.80 1uznA1 VAL 14 H -0.83 0.19 0.17 -0.55 8.24 7.22 1uznA1 VAL 14 HA -0.21 0.12 0.80 -0.75 4.13 4.09 1uznA1 VAL 14 HB -0.35 -0.01 0.05 -0.04 2.12 1.77 1uznA1 VAL 14 HG13 -0.25 0.01 -0.21 -0.04 0.97 0.48 1uznA1 VAL 14 HG23 -0.16 0.03 -0.14 -0.04 0.95 0.64 1uznA1 SER 15 H -0.07 0.13 0.06 -0.55 8.46 8.04 1uznA1 SER 15 HA 0.12 0.08 0.52 -0.75 4.49 4.46 1uznA1 SER 15 HB2 0.21 0.00 0.11 -0.04 3.95 4.24 1uznA1 SER 15 HB3 0.05 -0.07 0.17 -0.04 3.93 4.04 1uznA1 ARG 16 H 0.47 0.14 0.21 -0.55 8.46 8.72 1uznA1 ARG 16 HA -0.07 0.18 0.73 -0.75 4.34 4.43 1uznA1 ARG 16 HB2 -0.23 -0.04 0.02 -0.04 1.90 1.61 1uznA1 ARG 16 HB3 -0.07 -0.02 -0.03 -0.04 1.80 1.64 1uznA1 ARG 16 HG2 -0.15 0.13 -0.18 -0.04 1.67 1.43 1uznA1 ARG 16 HG3 -0.10 0.10 -0.05 -0.04 1.67 1.57 1uznA1 ARG 16 HD2 -0.37 -0.01 -0.08 -0.04 3.22 2.72 1uznA1 ARG 16 HD3 -0.32 0.02 -0.16 -0.04 3.22 2.71 1uznA1 SER 17 H -0.02 0.19 0.19 -0.55 8.46 8.26 1uznA1 SER 17 HA 0.02 0.18 0.81 -0.75 4.49 4.73 1uznA1 SER 17 HB2 -0.01 0.21 0.01 -0.04 3.95 4.12 1uznA1 SER 17 HB3 -0.00 0.05 0.11 -0.04 3.93 4.06 1uznA1 VAL 18 H 0.01 0.76 0.41 -0.55 8.24 8.88 1uznA1 VAL 18 HA -0.06 0.27 0.91 -0.75 4.13 4.50 1uznA1 VAL 18 HB 0.01 0.03 0.08 -0.04 2.12 2.20 1uznA1 VAL 18 HG13 -0.04 -0.03 -0.22 -0.04 0.97 0.63 1uznA1 VAL 18 HG23 -0.16 0.03 -0.20 -0.04 0.95 0.58 1uznA1 LEU 19 H -0.08 0.61 0.39 -0.55 8.37 8.74 1uznA1 LEU 19 HA -0.07 0.25 0.78 -0.75 4.35 4.56 1uznA1 LEU 19 HB2 -0.26 0.05 -0.01 -0.04 1.64 1.38 1uznA1 LEU 19 HB3 -0.21 -0.02 0.14 -0.04 1.64 1.51 1uznA1 LEU 19 HG -0.14 -0.12 -0.34 -0.04 1.64 1.00 1uznA1 LEU 19 HD13 -0.11 0.03 -0.24 -0.04 0.93 0.56 1uznA1 LEU 19 HD23 -0.61 -0.01 -0.13 -0.04 0.89 0.10 1uznA1 VAL 20 H -0.04 0.68 0.27 -0.55 8.24 8.60 1uznA1 VAL 20 HA -0.04 0.28 1.10 -0.75 4.13 4.72 1uznA1 VAL 20 HB -0.01 -0.04 0.22 -0.04 2.12 2.25 1uznA1 VAL 20 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.82 1uznA1 VAL 20 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.79 1uznA1 THR 21 H -0.02 0.63 0.30 -0.55 8.28 8.64 1uznA1 THR 21 HA -0.00 -0.02 0.78 -0.75 4.39 4.39 1uznA1 THR 21 HB 0.02 -0.03 0.14 -0.04 4.32 4.42 1uznA1 THR 21 HG23 0.03 0.08 0.02 -0.04 1.22 1.31 1uznA1 GLY 22 H 0.02 0.15 0.17 -0.55 8.43 8.22 1uznA1 GLY 22 HA2 0.02 0.00 0.36 -0.51 4.01 3.89 1uznA1 GLY 22 HA3 0.02 0.03 0.52 -0.51 4.01 4.07 1uznA1 GLY 23 H 0.01 0.31 -0.01 -0.55 8.43 8.19 1uznA1 GLY 23 HA2 0.01 0.03 0.17 -0.51 4.01 3.70 1uznA1 GLY 23 HA3 -0.00 0.17 0.21 -0.51 4.01 3.87 1uznA1 ASN 24 H 0.01 0.01 -0.34 -0.55 8.53 7.66 1uznA1 ASN 24 HA -0.03 0.25 0.63 -0.75 4.76 4.86 1uznA1 ASN 24 HB2 -0.04 0.18 0.12 -0.04 2.88 3.10 1uznA1 ASN 24 HB3 -0.02 0.03 -0.03 -0.04 2.79 2.72 1uznA1 ASN 24 HD21 0.03 -0.09 -0.06 -0.04 7.03 6.87 1uznA1 ASN 24 HD22 0.00 0.11 -0.12 -0.04 7.74 7.69 1uznA1 ARG 25 H 0.01 0.20 -0.10 -0.55 8.46 8.02 1uznA1 ARG 25 HA 0.00 0.20 0.43 -0.75 4.34 4.21 1uznA1 ARG 25 HB2 0.01 -0.07 0.14 -0.04 1.90 1.93 1uznA1 ARG 25 HB3 0.00 0.20 -0.11 -0.04 1.80 1.85 1uznA1 ARG 25 HG2 0.01 -0.08 -0.06 -0.04 1.67 1.50 1uznA1 ARG 25 HG3 0.01 -0.05 -0.16 -0.04 1.67 1.43 1uznA1 ARG 25 HD2 0.01 0.04 -0.04 -0.04 3.22 3.19 1uznA1 ARG 25 HD3 0.01 0.01 -0.10 -0.04 3.22 3.10 1uznA1 GLY 26 H 0.01 0.20 0.14 -0.55 8.43 8.23 1uznA1 GLY 26 HA2 0.01 0.07 0.38 -0.51 4.01 3.96 1uznA1 GLY 26 HA3 0.01 0.01 0.41 -0.51 4.01 3.93 1uznA1 ILE 27 H 0.02 0.15 0.24 -0.55 8.25 8.10 1uznA1 ILE 27 HA 0.02 0.02 0.41 -0.75 4.18 3.88 1uznA1 ILE 27 HB 0.02 0.04 0.17 -0.04 1.89 2.09 1uznA1 ILE 27 HG12 0.02 -0.00 0.03 -0.04 1.49 1.49 1uznA1 ILE 27 HG13 0.02 -0.11 0.08 -0.04 1.21 1.15 1uznA1 ILE 27 HG23 0.02 0.03 -0.09 -0.04 0.93 0.86 1uznA1 ILE 27 HD13 0.02 0.02 0.00 -0.04 0.88 0.89 1uznA1 GLY 28 H 0.02 0.15 0.03 -0.55 8.43 8.08 1uznA1 GLY 28 HA2 0.01 0.04 0.35 -0.51 4.01 3.90 1uznA1 GLY 28 HA3 0.01 0.39 0.34 -0.51 4.01 4.24 1uznA1 LEU 29 H 0.01 0.25 -0.65 -0.55 8.37 7.43 1uznA1 LEU 29 HA 0.00 0.35 0.40 -0.75 4.35 4.35 1uznA1 LEU 29 HB2 -0.00 -0.08 -0.57 -0.04 1.64 0.95 1uznA1 LEU 29 HB3 0.00 0.00 -0.25 -0.04 1.64 1.35 1uznA1 LEU 29 HG 0.00 -0.02 -0.31 -0.04 1.64 1.27 1uznA1 LEU 29 HD13 -0.01 0.02 -0.03 -0.04 0.93 0.87 1uznA1 LEU 29 HD23 -0.01 0.04 -0.11 -0.04 0.89 0.78 1uznA1 ALA 30 H 0.01 0.40 -0.17 -0.55 8.40 8.10 1uznA1 ALA 30 HA 0.01 0.04 0.39 -0.75 4.34 4.02 1uznA1 ALA 30 HB3 0.02 0.01 -0.02 -0.04 1.41 1.37 1uznA1 ILE 31 H 0.02 0.59 -0.20 -0.55 8.25 8.11 1uznA1 ILE 31 HA 0.03 -0.02 0.42 -0.75 4.18 3.85 1uznA1 ILE 31 HB 0.01 0.14 0.13 -0.04 1.89 2.12 1uznA1 ILE 31 HG12 0.02 -0.02 -0.07 -0.04 1.49 1.38 1uznA1 ILE 31 HG13 0.02 0.01 -0.03 -0.04 1.21 1.17 1uznA1 ILE 31 HG23 0.01 0.00 -0.23 -0.04 0.93 0.67 1uznA1 ILE 31 HD13 0.01 -0.03 -0.17 -0.04 0.88 0.66 1uznA1 ALA 32 H 0.01 0.50 -0.13 -0.55 8.40 8.24 1uznA1 ALA 32 HA 0.03 0.02 0.35 -0.75 4.34 3.98 1uznA1 ALA 32 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1uznA1 GLN 33 H 0.02 0.56 -0.20 -0.55 8.47 8.30 1uznA1 GLN 33 HA 0.02 0.10 0.36 -0.75 4.36 4.09 1uznA1 GLN 33 HB2 0.01 0.01 0.09 -0.04 2.15 2.23 1uznA1 GLN 33 HB3 0.01 -0.04 -0.02 -0.04 2.02 1.93 1uznA1 GLN 33 HG2 0.01 0.03 -0.03 -0.04 2.40 2.37 1uznA1 GLN 33 HG3 0.01 0.12 -0.00 -0.04 2.39 2.47 1uznA1 GLN 33 HE21 0.00 -0.08 -0.08 -0.04 6.97 6.77 1uznA1 GLN 33 HE22 -0.00 0.06 -0.07 -0.04 7.69 7.64 1uznA1 ARG 34 H 0.03 0.46 -0.19 -0.55 8.46 8.20 1uznA1 ARG 34 HA 0.03 0.01 0.46 -0.75 4.34 4.09 1uznA1 ARG 34 HB2 0.03 -0.06 0.07 -0.04 1.90 1.89 1uznA1 ARG 34 HB3 0.05 0.12 0.13 -0.04 1.80 2.05 1uznA1 ARG 34 HG2 0.05 -0.06 -0.25 -0.04 1.67 1.38 1uznA1 ARG 34 HG3 0.07 0.05 -0.31 -0.04 1.67 1.45 1uznA1 ARG 34 HD2 0.03 -0.01 0.04 -0.04 3.22 3.24 1uznA1 ARG 34 HD3 0.03 -0.06 -0.04 -0.04 3.22 3.10 1uznA1 LEU 35 H 0.07 0.59 -0.14 -0.55 8.37 8.34 1uznA1 LEU 35 HA 0.22 0.04 0.40 -0.75 4.35 4.25 1uznA1 LEU 35 HB2 0.08 0.07 0.05 -0.04 1.64 1.80 1uznA1 LEU 35 HB3 0.17 -0.01 -0.04 -0.04 1.64 1.72 1uznA1 LEU 35 HG 0.06 0.13 -0.02 -0.04 1.64 1.77 1uznA1 LEU 35 HD13 -0.01 -0.02 -0.16 -0.04 0.93 0.69 1uznA1 LEU 35 HD23 0.12 -0.00 -0.15 -0.04 0.89 0.82 1uznA1 ALA 36 H 0.06 0.35 -0.39 -0.55 8.40 7.87 1uznA1 ALA 36 HA 0.09 0.19 0.51 -0.75 4.34 4.38 1uznA1 ALA 36 HB3 0.04 0.01 0.14 -0.04 1.41 1.56 1uznA1 ALA 37 H 0.02 0.50 -0.03 -0.55 8.40 8.34 1uznA1 ALA 37 HA -0.03 0.03 0.50 -0.75 4.34 4.09 1uznA1 ALA 37 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.46 1uznA1 ASP 38 H 0.00 0.36 -0.37 -0.55 8.40 7.85 1uznA1 ASP 38 HA -0.14 -0.01 0.43 -0.75 4.63 4.15 1uznA1 ASP 38 HB2 0.05 0.19 0.10 -0.04 2.71 3.01 1uznA1 ASP 38 HB3 -0.09 -0.04 -0.02 -0.04 2.70 2.51 1uznA1 GLY 39 H -0.09 0.32 -0.44 -0.55 8.43 7.68 1uznA1 GLY 39 HA2 -0.12 0.01 0.25 -0.51 4.01 3.64 1uznA1 GLY 39 HA3 -0.45 0.12 0.87 -0.51 4.01 4.04 1uznA1 HIS 40 H 0.03 0.30 0.12 -0.55 8.41 8.31 1uznA1 HIS 40 HA 0.16 -0.03 0.64 -0.75 4.63 4.64 1uznA1 HIS 40 HB2 0.09 0.02 -0.08 -0.04 3.26 3.26 1uznA1 HIS 40 HB3 0.07 0.16 0.07 -0.04 3.20 3.46 1uznA1 HIS 40 HD2 0.12 -0.07 0.06 -0.04 6.97 7.05 1uznA1 HIS 40 HE1 -0.23 0.12 0.06 -0.04 7.75 7.67 1uznA1 LYS 41 H 0.15 0.53 0.20 -0.55 8.42 8.74 1uznA1 LYS 41 HA 0.08 0.08 0.80 -0.75 4.32 4.54 1uznA1 LYS 41 HB2 0.05 -0.01 0.20 -0.04 1.87 2.07 1uznA1 LYS 41 HB3 0.05 -0.03 0.06 -0.04 1.79 1.82 1uznA1 LYS 41 HG2 0.03 -0.02 -0.02 -0.04 1.46 1.41 1uznA1 LYS 41 HG3 0.06 -0.02 -0.08 -0.04 1.46 1.38 1uznA1 LYS 41 HD2 -0.03 0.01 0.06 -0.04 1.69 1.70 1uznA1 LYS 41 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.56 1uznA1 LYS 41 HE2 0.01 0.01 -0.25 -0.04 2.99 2.73 1uznA1 LYS 41 HE3 0.01 -0.07 -0.14 -0.04 2.99 2.75 1uznA1 VAL 42 H 0.09 0.22 0.12 -0.55 8.24 8.12 1uznA1 VAL 42 HA 0.05 0.19 0.87 -0.75 4.13 4.49 1uznA1 VAL 42 HB 0.06 0.02 0.11 -0.04 2.12 2.27 1uznA1 VAL 42 HG13 0.03 -0.02 -0.15 -0.04 0.97 0.79 1uznA1 VAL 42 HG23 0.10 0.05 -0.33 -0.04 0.95 0.73 1uznA1 ALA 43 H 0.04 0.74 0.40 -0.55 8.40 9.03 1uznA1 ALA 43 HA 0.09 0.22 0.97 -0.75 4.34 4.87 1uznA1 ALA 43 HB3 0.12 -0.01 0.09 -0.04 1.41 1.57 1uznA1 VAL 44 H -0.05 0.64 0.29 -0.55 8.24 8.57 1uznA1 VAL 44 HA -0.02 0.22 0.99 -0.75 4.13 4.56 1uznA1 VAL 44 HB -0.01 -0.18 0.02 -0.04 2.12 1.91 1uznA1 VAL 44 HG13 -0.01 0.06 -0.22 -0.04 0.97 0.76 1uznA1 VAL 44 HG23 -0.07 -0.00 -0.27 -0.04 0.95 0.57 1uznA1 THR 45 H -0.01 0.34 0.32 -0.55 8.28 8.39 1uznA1 THR 45 HA 0.03 0.47 1.14 -0.75 4.39 5.27 1uznA1 THR 45 HB -0.03 0.09 0.25 -0.04 4.32 4.58 1uznA1 THR 45 HG23 -0.03 0.04 -0.06 -0.04 1.22 1.13 1uznA1 HIS 46 H -0.11 0.50 0.40 -0.55 8.41 8.65 1uznA1 HIS 46 HA -0.03 0.05 0.59 -0.75 4.63 4.49 1uznA1 HIS 46 HB2 -0.03 -0.17 0.05 -0.04 3.26 3.07 1uznA1 HIS 46 HB3 -0.05 0.22 -0.23 -0.04 3.20 3.10 1uznA1 HIS 46 HD2 -0.11 0.13 -0.28 -0.04 6.97 6.66 1uznA1 HIS 46 HE1 -0.07 0.17 -0.17 -0.04 7.75 7.64 1uznA1 ARG 47 H 0.05 0.15 0.11 -0.55 8.46 8.21 1uznA1 ARG 47 HA -0.13 0.25 0.96 -0.75 4.34 4.67 1uznA1 ARG 47 HB2 -0.00 -0.01 0.13 -0.04 1.90 1.98 1uznA1 ARG 47 HB3 -0.02 0.05 0.21 -0.04 1.80 2.00 1uznA1 ARG 47 HG2 -0.04 0.15 -0.17 -0.04 1.67 1.57 1uznA1 ARG 47 HG3 -0.01 -0.07 -0.11 -0.04 1.67 1.44 1uznA1 ARG 47 HD2 -0.01 0.03 0.03 -0.04 3.22 3.23 1uznA1 ARG 47 HD3 -0.01 -0.11 0.07 -0.04 3.22 3.13 1uznA1 GLY 48 H 0.09 0.03 -0.25 -0.55 8.43 7.75 1uznA1 GLY 48 HA2 0.03 0.08 0.24 -0.51 4.01 3.85 1uznA1 GLY 48 HA3 0.02 0.26 0.83 -0.51 4.01 4.62 1uznA1 SER 49 H 0.09 0.04 -0.07 -0.55 8.46 7.98 1uznA1 SER 49 HA 0.03 0.10 0.31 -0.75 4.49 4.17 1uznA1 SER 49 HB2 0.00 0.07 0.04 -0.04 3.95 4.03 1uznA1 SER 49 HB3 0.03 -0.04 0.08 -0.04 3.93 3.95 1uznA1 GLY 50 H 0.18 -0.24 -0.42 -0.55 8.43 7.40 1uznA1 GLY 50 HA2 -0.58 -0.03 0.16 -0.51 4.01 3.05 1uznA1 GLY 50 HA3 -0.18 0.28 0.66 -0.51 4.01 4.27 1uznA1 ALA 51 H -0.42 0.17 0.10 -0.55 8.40 7.69 1uznA1 ALA 51 HA -0.21 0.13 0.73 -0.75 4.34 4.24 1uznA1 ALA 51 HB3 -0.23 0.01 -0.10 -0.04 1.41 1.05 1uznA1 PRO 52 HA -0.05 0.05 0.43 -0.51 4.44 4.35 1uznA1 PRO 52 HB2 -0.02 0.10 -0.02 -0.04 2.28 2.30 1uznA1 PRO 52 HB3 -0.03 -0.01 0.05 -0.04 2.02 1.98 1uznA1 PRO 52 HG2 -0.03 0.12 -0.10 -0.04 2.03 1.98 1uznA1 PRO 52 HG3 -0.03 0.02 0.02 -0.04 2.03 1.99 1uznA1 PRO 52 HD2 -0.07 0.09 0.06 -0.04 3.68 3.73 1uznA1 PRO 52 HD3 -0.07 0.11 0.17 -0.04 3.65 3.82 1uznA1 LYS 53 H -0.02 0.05 0.13 -0.55 8.42 8.02 1uznA1 LYS 53 HA -0.01 0.02 0.37 -0.75 4.32 3.94 1uznA1 LYS 53 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.91 1uznA1 LYS 53 HB3 0.00 0.03 0.02 -0.04 1.79 1.80 1uznA1 LYS 53 HG2 -0.01 0.03 0.08 -0.04 1.46 1.52 1uznA1 LYS 53 HG3 -0.01 -0.04 0.11 -0.04 1.46 1.48 1uznA1 LYS 53 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.66 1uznA1 LYS 53 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 1uznA1 LYS 53 HE2 -0.00 0.01 0.03 -0.04 2.99 2.98 1uznA1 LYS 53 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.95 1uznA1 GLY 54 H 0.02 0.09 0.18 -0.55 8.43 8.16 1uznA1 GLY 54 HA2 0.03 -0.01 0.32 -0.51 4.01 3.84 1uznA1 GLY 54 HA3 0.02 0.10 0.55 -0.51 4.01 4.16 1uznA1 LEU 55 H 0.02 0.22 -0.03 -0.55 8.37 8.03 1uznA1 LEU 55 HA 0.06 0.23 0.63 -0.75 4.35 4.51 1uznA1 LEU 55 HB2 -0.02 0.10 -0.13 -0.04 1.64 1.54 1uznA1 LEU 55 HB3 -0.01 -0.07 -0.16 -0.04 1.64 1.35 1uznA1 LEU 55 HG 0.01 0.05 -0.56 -0.04 1.64 1.10 1uznA1 LEU 55 HD13 -0.01 -0.05 -0.16 -0.04 0.93 0.67 1uznA1 LEU 55 HD23 0.03 0.04 -0.05 -0.04 0.89 0.87 1uznA1 PHE 56 H 0.15 0.48 0.24 -0.55 8.34 8.66 1uznA1 PHE 56 HA -0.14 0.04 0.65 -0.75 4.62 4.42 1uznA1 PHE 56 HB2 -0.36 0.03 0.07 -0.04 3.15 2.86 1uznA1 PHE 56 HB3 -0.21 0.03 0.18 -0.04 3.06 3.02 1uznA1 PHE 56 HD2 -0.29 -0.05 -0.05 -0.04 7.28 6.86 1uznA1 PHE 56 HE2 -0.11 -0.05 -0.18 -0.04 7.38 7.00 1uznA1 PHE 56 HZ -0.07 -0.04 -0.06 -0.04 7.32 7.11 1uznA1 GLY 57 H -0.50 0.16 0.21 -0.55 8.43 7.76 1uznA1 GLY 57 HA2 -0.23 0.28 0.83 -0.51 4.01 4.39 1uznA1 GLY 57 HA3 -0.33 -0.11 0.26 -0.51 4.01 3.31 1uznA1 VAL 58 H -0.04 0.66 0.36 -0.55 8.24 8.67 1uznA1 VAL 58 HA -0.16 0.15 0.79 -0.75 4.13 4.16 1uznA1 VAL 58 HB -0.07 -0.00 -0.01 -0.04 2.12 1.99 1uznA1 VAL 58 HG13 -0.17 0.04 -0.20 -0.04 0.97 0.60 1uznA1 VAL 58 HG23 -0.07 0.00 -0.10 -0.04 0.95 0.74 1uznA1 GLU 59 H -0.15 0.21 0.10 -0.55 8.60 8.21 1uznA1 GLU 59 HA -0.72 0.10 0.62 -0.75 4.29 3.53 1uznA1 GLU 59 HB2 -0.31 0.01 0.03 -0.04 2.09 1.78 1uznA1 GLU 59 HB3 -0.16 0.03 0.13 -0.04 1.99 1.95 1uznA1 GLU 59 HG2 -0.24 0.05 -0.12 -0.04 2.34 1.99 1uznA1 GLU 59 HG3 -0.36 -0.16 -0.18 -0.04 2.34 1.60 1uznA1 VAL 60 H -0.19 0.50 0.42 -0.55 8.24 8.42 1uznA1 VAL 60 HA -0.06 0.05 0.50 -0.75 4.13 3.87 1uznA1 VAL 60 HB -0.02 0.25 -0.11 -0.04 2.12 2.20 1uznA1 VAL 60 HG13 -0.02 -0.00 -0.14 -0.04 0.97 0.77 1uznA1 VAL 60 HG23 0.02 -0.07 -0.45 -0.04 0.95 0.41 1uznA1 ASP 61 H -0.02 0.20 0.12 -0.55 8.40 8.15 1uznA1 ASP 61 HA -0.01 0.14 0.84 -0.75 4.63 4.85 1uznA1 ASP 61 HB2 -0.02 0.09 0.08 -0.04 2.71 2.82 1uznA1 ASP 61 HB3 -0.00 -0.01 0.17 -0.04 2.70 2.82 1uznA1 VAL 62 H 0.01 0.20 0.06 -0.55 8.24 7.96 1uznA1 VAL 62 HA 0.03 0.15 0.33 -0.75 4.13 3.90 1uznA1 VAL 62 HB 0.05 0.12 0.16 -0.04 2.12 2.41 1uznA1 VAL 62 HG13 0.04 0.00 -0.04 -0.04 0.97 0.94 1uznA1 VAL 62 HG23 0.03 0.02 -0.03 -0.04 0.95 0.93 1uznA1 THR 63 H 0.02 -0.01 -0.44 -0.55 8.28 7.30 1uznA1 THR 63 HA 0.03 0.26 0.71 -0.75 4.39 4.64 1uznA1 THR 63 HB 0.02 0.03 0.06 -0.04 4.32 4.38 1uznA1 THR 63 HG23 0.01 0.00 -0.17 -0.04 1.22 1.02 1uznA1 ASP 64 H 0.02 0.48 -0.24 -0.55 8.40 8.11 1uznA1 ASP 64 HA 0.02 0.14 0.79 -0.75 4.63 4.82 1uznA1 ASP 64 HB2 0.01 0.01 0.03 -0.04 2.71 2.71 1uznA1 ASP 64 HB3 0.01 0.10 0.27 -0.04 2.70 3.04 1uznA1 SER 65 H 0.02 0.27 0.10 -0.55 8.46 8.30 1uznA1 SER 65 HA 0.01 0.13 0.34 -0.75 4.49 4.21 1uznA1 SER 65 HB2 0.03 -0.02 0.12 -0.04 3.95 4.04 1uznA1 SER 65 HB3 0.02 0.07 -0.00 -0.04 3.93 3.97 1uznA1 ASP 66 H 0.01 0.08 -0.10 -0.55 8.40 7.84 1uznA1 ASP 66 HA 0.01 0.15 0.50 -0.75 4.63 4.54 1uznA1 ASP 66 HB2 0.01 -0.04 0.06 -0.04 2.71 2.70 1uznA1 ASP 66 HB3 0.01 0.07 0.01 -0.04 2.70 2.75 1uznA1 ALA 67 H 0.01 0.07 -0.22 -0.55 8.40 7.71 1uznA1 ALA 67 HA 0.01 0.10 0.52 -0.75 4.34 4.22 1uznA1 ALA 67 HB3 0.00 0.05 0.14 -0.04 1.41 1.56 1uznA1 VAL 68 H 0.03 0.39 -0.23 -0.55 8.24 7.88 1uznA1 VAL 68 HA 0.11 0.01 0.45 -0.75 4.13 3.95 1uznA1 VAL 68 HB 0.00 0.13 0.11 -0.04 2.12 2.32 1uznA1 VAL 68 HG13 -0.01 0.01 -0.28 -0.04 0.97 0.65 1uznA1 VAL 68 HG23 0.05 0.04 -0.07 -0.04 0.95 0.93 1uznA1 ASP 69 H 0.01 0.42 -0.14 -0.55 8.40 8.14 1uznA1 ASP 69 HA -0.01 0.07 0.43 -0.75 4.63 4.35 1uznA1 ASP 69 HB2 -0.02 0.06 0.16 -0.04 2.71 2.87 1uznA1 ASP 69 HB3 0.01 0.13 0.19 -0.04 2.70 2.99 1uznA1 ARG 70 H 0.04 0.39 -0.19 -0.55 8.46 8.15 1uznA1 ARG 70 HA 0.06 0.05 0.38 -0.75 4.34 4.07 1uznA1 ARG 70 HB2 0.03 0.05 0.13 -0.04 1.90 2.07 1uznA1 ARG 70 HB3 0.03 -0.02 0.03 -0.04 1.80 1.80 1uznA1 ARG 70 HG2 0.03 -0.01 0.03 -0.04 1.67 1.67 1uznA1 ARG 70 HG3 0.02 0.15 0.08 -0.04 1.67 1.88 1uznA1 ARG 70 HD2 0.02 0.01 0.00 -0.04 3.22 3.21 1uznA1 ARG 70 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1uznA1 ALA 71 H 0.10 0.40 -0.36 -0.55 8.40 7.99 1uznA1 ALA 71 HA 0.04 0.01 0.40 -0.75 4.34 4.04 1uznA1 ALA 71 HB3 0.06 0.04 0.02 -0.04 1.41 1.49 1uznA1 PHE 72 H 0.37 0.53 -0.12 -0.55 8.34 8.57 1uznA1 PHE 72 HA 0.03 0.01 0.37 -0.75 4.62 4.28 1uznA1 PHE 72 HB2 0.00 0.14 0.13 -0.04 3.15 3.38 1uznA1 PHE 72 HB3 0.01 0.01 -0.04 -0.04 3.06 3.00 1uznA1 PHE 72 HD2 -0.00 0.09 0.01 -0.04 7.28 7.33 1uznA1 PHE 72 HE2 -0.02 -0.03 -0.04 -0.04 7.38 7.25 1uznA1 PHE 72 HZ -0.04 0.00 -0.04 -0.04 7.32 7.20 1uznA1 THR 73 H 0.15 0.34 -0.33 -0.55 8.28 7.90 1uznA1 THR 73 HA 0.09 0.06 0.50 -0.75 4.39 4.29 1uznA1 THR 73 HB 0.07 0.08 0.13 -0.04 4.32 4.56 1uznA1 THR 73 HG23 0.05 -0.01 -0.03 -0.04 1.22 1.18 1uznA1 ALA 74 H 0.09 0.49 -0.12 -0.55 8.40 8.31 1uznA1 ALA 74 HA 0.11 0.03 0.47 -0.75 4.34 4.20 1uznA1 ALA 74 HB3 0.15 0.01 0.11 -0.04 1.41 1.64 1uznA1 VAL 75 H 0.09 0.46 -0.22 -0.55 8.24 8.03 1uznA1 VAL 75 HA 0.16 0.03 0.47 -0.75 4.13 4.04 1uznA1 VAL 75 HB -0.07 0.05 0.08 -0.04 2.12 2.14 1uznA1 VAL 75 HG13 -0.04 0.03 -0.25 -0.04 0.97 0.67 1uznA1 VAL 75 HG23 0.02 0.01 -0.08 -0.04 0.95 0.86 1uznA1 GLU 76 H 0.06 0.56 -0.16 -0.55 8.60 8.51 1uznA1 GLU 76 HA 0.02 0.11 -0.19 -0.75 4.29 3.48 1uznA1 GLU 76 HB2 0.07 0.06 0.10 -0.04 2.09 2.27 1uznA1 GLU 76 HB3 0.05 0.06 0.07 -0.04 1.99 2.13 1uznA1 GLU 76 HG2 0.02 0.00 -0.10 -0.04 2.34 2.22 1uznA1 GLU 76 HG3 0.04 -0.04 0.00 -0.04 2.34 2.30 1uznA1 GLU 77 H 0.04 0.40 -0.35 -0.55 8.60 8.14 1uznA1 GLU 77 HA -0.00 0.03 0.37 -0.75 4.29 3.94 1uznA1 GLU 77 HB2 0.04 0.07 0.10 -0.04 2.09 2.26 1uznA1 GLU 77 HB3 0.01 -0.05 -0.00 -0.04 1.99 1.91 1uznA1 GLU 77 HG2 0.02 -0.04 0.01 -0.04 2.34 2.28 1uznA1 GLU 77 HG3 0.03 0.11 0.04 -0.04 2.34 2.48 1uznA1 HIS 78 H -0.00 0.29 -0.33 -0.55 8.41 7.83 1uznA1 HIS 78 HA -0.23 0.01 0.47 -0.75 4.63 4.13 1uznA1 HIS 78 HB2 -0.78 -0.02 0.10 -0.04 3.26 2.53 1uznA1 HIS 78 HB3 -0.54 0.08 0.18 -0.04 3.20 2.88 1uznA1 HIS 78 HD2 -0.33 0.04 -0.19 -0.04 6.97 6.45 1uznA1 HIS 78 HE1 -0.15 -0.05 -0.01 -0.04 7.75 7.49 1uznA1 GLN 79 H -0.04 0.51 -0.02 -0.55 8.47 8.38 1uznA1 GLN 79 HA -0.17 0.15 0.85 -0.75 4.36 4.43 1uznA1 GLN 79 HB2 -0.01 -0.03 0.10 -0.04 2.15 2.16 1uznA1 GLN 79 HB3 0.01 -0.07 -0.21 -0.04 2.02 1.71 1uznA1 GLN 79 HG2 0.06 0.05 -0.01 -0.04 2.40 2.46 1uznA1 GLN 79 HG3 0.02 0.21 -0.24 -0.04 2.39 2.33 1uznA1 GLN 79 HE21 0.04 0.16 0.04 -0.04 6.97 7.18 1uznA1 GLN 79 HE22 0.02 -0.03 -0.15 -0.04 7.69 7.49 1uznA1 GLY 80 H -0.04 0.28 -0.04 -0.55 8.43 8.09 1uznA1 GLY 80 HA2 -0.01 0.04 0.40 -0.51 4.01 3.93 1uznA1 GLY 80 HA3 -0.02 0.14 0.73 -0.51 4.01 4.35 1uznA1 PRO 81 HA 0.05 -0.05 0.34 -0.51 4.44 4.27 1uznA1 PRO 81 HB2 0.06 0.13 -0.09 -0.04 2.28 2.33 1uznA1 PRO 81 HB3 0.05 -0.05 0.10 -0.04 2.02 2.09 1uznA1 PRO 81 HG2 0.02 0.10 0.04 -0.04 2.03 2.14 1uznA1 PRO 81 HG3 0.02 0.01 0.07 -0.04 2.03 2.09 1uznA1 PRO 81 HD2 0.00 0.12 0.22 -0.04 3.68 3.98 1uznA1 PRO 81 HD3 0.01 0.10 0.18 -0.04 3.65 3.90 1uznA1 VAL 82 H 0.10 0.02 0.09 -0.55 8.24 7.90 1uznA1 VAL 82 HA -0.00 0.10 0.25 -0.75 4.13 3.72 1uznA1 VAL 82 HB 0.19 -0.03 0.09 -0.04 2.12 2.34 1uznA1 VAL 82 HG13 -0.02 -0.00 -0.28 -0.04 0.97 0.62 1uznA1 VAL 82 HG23 -0.33 -0.01 -0.07 -0.04 0.95 0.50 1uznA1 GLU 83 H 0.03 0.42 0.36 -0.55 8.60 8.85 1uznA1 GLU 83 HA 0.14 0.21 0.84 -0.75 4.29 4.73 1uznA1 GLU 83 HB2 0.04 -0.06 0.21 -0.04 2.09 2.24 1uznA1 GLU 83 HB3 0.28 -0.00 -0.01 -0.04 1.99 2.22 1uznA1 GLU 83 HG2 0.11 0.08 -0.01 -0.04 2.34 2.47 1uznA1 GLU 83 HG3 0.03 0.19 -0.02 -0.04 2.34 2.50 1uznA1 VAL 84 H -0.00 0.54 0.28 -0.55 8.24 8.51 1uznA1 VAL 84 HA -0.04 0.30 1.05 -0.75 4.13 4.68 1uznA1 VAL 84 HB -0.11 -0.08 0.08 -0.04 2.12 1.97 1uznA1 VAL 84 HG13 -0.11 -0.02 -0.17 -0.04 0.97 0.63 1uznA1 VAL 84 HG23 -0.03 0.02 -0.11 -0.04 0.95 0.79 1uznA1 LEU 85 H -0.09 0.75 0.33 -0.55 8.37 8.81 1uznA1 LEU 85 HA -0.07 0.16 1.05 -0.75 4.35 4.74 1uznA1 LEU 85 HB2 0.03 0.03 -0.04 -0.04 1.64 1.62 1uznA1 LEU 85 HB3 -0.09 0.03 0.17 -0.04 1.64 1.71 1uznA1 LEU 85 HG -0.14 -0.09 -0.37 -0.04 1.64 1.00 1uznA1 LEU 85 HD13 0.06 0.02 -0.08 -0.04 0.93 0.89 1uznA1 LEU 85 HD23 0.03 -0.00 -0.20 -0.04 0.89 0.67 1uznA1 VAL 86 H -0.08 0.80 0.37 -0.55 8.24 8.78 1uznA1 VAL 86 HA -0.15 0.35 1.03 -0.75 4.13 4.62 1uznA1 VAL 86 HB -0.04 -0.11 0.26 -0.04 2.12 2.18 1uznA1 VAL 86 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.74 1uznA1 VAL 86 HG23 -0.06 0.03 -0.16 -0.04 0.95 0.72 1uznA1 SER 87 H -0.20 0.64 0.19 -0.55 8.46 8.54 1uznA1 SER 87 HA 0.00 -0.07 0.83 -0.75 4.49 4.50 1uznA1 SER 87 HB2 -0.06 0.04 0.04 -0.04 3.95 3.92 1uznA1 SER 87 HB3 0.04 0.02 0.24 -0.04 3.93 4.18 1uznA1 ASN 88 H 0.02 0.13 0.24 -0.55 8.53 8.37 1uznA1 ASN 88 HA 0.04 0.16 0.82 -0.75 4.76 5.02 1uznA1 ASN 88 HB2 0.01 -0.02 -0.09 -0.04 2.88 2.74 1uznA1 ASN 88 HB3 0.01 0.46 0.13 -0.04 2.79 3.35 1uznA1 ASN 88 HD21 0.03 -0.16 0.04 -0.04 7.03 6.90 1uznA1 ASN 88 HD22 0.03 0.08 0.06 -0.04 7.74 7.87 1uznA1 ALA 89 H 0.03 -0.07 -0.02 -0.55 8.40 7.80 1uznA1 ALA 89 HA 0.03 -0.06 0.25 -0.75 4.34 3.81 1uznA1 ALA 89 HB3 0.03 -0.02 0.02 -0.04 1.41 1.40 1uznA1 GLY 90 H 0.04 0.12 0.30 -0.55 8.43 8.34 1uznA1 GLY 90 HA2 0.05 0.13 0.77 -0.51 4.01 4.45 1uznA1 GLY 90 HA3 0.08 0.11 0.33 -0.51 4.01 4.02 1uznA1 LEU 91 H 0.11 0.35 0.22 -0.55 8.37 8.50 1uznA1 LEU 91 HA 0.05 0.07 0.41 -0.75 4.35 4.14 1uznA1 LEU 91 HB2 0.03 0.02 0.11 -0.04 1.64 1.75 1uznA1 LEU 91 HB3 0.03 0.12 0.09 -0.04 1.64 1.84 1uznA1 LEU 91 HG 0.03 -0.06 -0.17 -0.04 1.64 1.40 1uznA1 LEU 91 HD13 0.02 0.02 -0.31 -0.04 0.93 0.62 1uznA1 LEU 91 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 1uznA1 SER 92 H 0.01 0.26 0.20 -0.55 8.46 8.37 1uznA1 SER 92 HA 0.10 0.14 0.84 -0.75 4.49 4.82 1uznA1 SER 92 HB2 -0.16 -0.05 0.04 -0.04 3.95 3.74 1uznA1 SER 92 HB3 -0.39 0.07 -0.06 -0.04 3.93 3.52 1uznA1 ALA 93 H 0.02 0.14 -0.02 -0.55 8.40 7.99 1uznA1 ALA 93 HA -0.00 0.17 0.60 -0.75 4.34 4.36 1uznA1 ALA 93 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 1uznA1 ASP 94 H -0.03 0.13 -0.00 -0.55 8.40 7.96 1uznA1 ASP 94 HA -0.02 0.03 0.50 -0.75 4.63 4.38 1uznA1 ASP 94 HB2 -0.04 -0.03 0.11 -0.04 2.71 2.70 1uznA1 ASP 94 HB3 -0.07 0.07 0.03 -0.04 2.70 2.68 1uznA1 ALA 95 H -0.02 0.41 0.29 -0.55 8.40 8.52 1uznA1 ALA 95 HA -0.02 0.04 0.29 -0.75 4.34 3.89 1uznA1 ALA 95 HB3 0.06 0.04 -0.01 -0.04 1.41 1.47 1uznA1 PHE 96 H 0.13 0.18 0.13 -0.55 8.34 8.23 1uznA1 PHE 96 HA 0.01 0.03 0.65 -0.75 4.62 4.56 1uznA1 PHE 96 HB2 0.01 0.01 0.14 -0.04 3.15 3.26 1uznA1 PHE 96 HB3 0.00 -0.02 0.08 -0.04 3.06 3.08 1uznA1 PHE 96 HD2 0.00 -0.02 0.09 -0.04 7.28 7.32 1uznA1 PHE 96 HE2 0.00 0.05 0.02 -0.04 7.38 7.41 1uznA1 PHE 96 HZ 0.01 0.06 -0.00 -0.04 7.32 7.34 1uznA1 LEU 97 H 0.14 0.14 0.22 -0.55 8.37 8.32 1uznA1 LEU 97 HA 0.07 0.06 0.40 -0.75 4.35 4.13 1uznA1 LEU 97 HB2 0.05 -0.01 0.16 -0.04 1.64 1.80 1uznA1 LEU 97 HB3 0.07 -0.05 0.18 -0.04 1.64 1.80 1uznA1 LEU 97 HG 0.02 0.07 -0.32 -0.04 1.64 1.37 1uznA1 LEU 97 HD13 0.01 0.01 0.00 -0.04 0.93 0.90 1uznA1 LEU 97 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 1uznA1 MET 98 H 0.09 0.04 -0.09 -0.55 8.47 7.96 1uznA1 MET 98 HA 0.02 0.12 0.41 -0.75 4.52 4.31 1uznA1 MET 98 HB2 0.02 -0.01 0.10 -0.04 2.15 2.21 1uznA1 MET 98 HB3 0.02 -0.09 0.00 -0.04 2.03 1.92 1uznA1 MET 98 HG2 -0.02 0.04 -0.15 -0.04 2.63 2.46 1uznA1 MET 98 HG3 -0.01 0.04 0.03 -0.04 2.56 2.58 1uznA1 MET 98 HE3 -0.05 0.01 -0.02 -0.04 2.10 2.00 1uznA1 ARG 99 H 0.13 -0.01 -0.48 -0.55 8.46 7.55 1uznA1 ARG 99 HA 0.05 0.13 0.57 -0.75 4.34 4.34 1uznA1 MET 100 H 0.08 0.33 -0.21 -0.55 8.47 8.12 1uznA1 MET 100 HA 0.07 -0.06 0.22 -0.75 4.52 4.00 1uznA1 MET 100 HB2 0.09 -0.00 -0.06 -0.04 2.15 2.13 1uznA1 MET 100 HB3 0.08 0.07 0.07 -0.04 2.03 2.21 1uznA1 MET 100 HG2 0.15 0.11 -0.19 -0.04 2.63 2.66 1uznA1 MET 100 HG3 0.10 -0.04 -0.01 -0.04 2.56 2.57 1uznA1 MET 100 HE3 0.07 0.06 -0.02 -0.04 2.10 2.16 1uznA1 THR 101 H 0.06 0.03 0.21 -0.55 8.28 8.04 1uznA1 THR 101 HA 0.03 0.28 0.72 -0.75 4.39 4.68 1uznA1 THR 101 HB 0.04 -0.07 0.18 -0.04 4.32 4.42 1uznA1 THR 101 HG23 0.03 0.08 0.07 -0.04 1.22 1.36 1uznA1 GLU 102 H 0.03 0.27 0.18 -0.55 8.60 8.53 1uznA1 GLU 102 HA 0.06 0.11 0.54 -0.75 4.29 4.24 1uznA1 GLU 102 HB2 0.00 0.10 0.16 -0.04 2.09 2.31 1uznA1 GLU 102 HB3 0.02 -0.01 0.13 -0.04 1.99 2.09 1uznA1 GLU 102 HG2 0.05 -0.05 -0.12 -0.04 2.34 2.17 1uznA1 GLU 102 HG3 0.02 0.03 0.07 -0.04 2.34 2.41 1uznA1 GLU 103 H 0.05 0.11 -0.15 -0.55 8.60 8.06 1uznA1 GLU 103 HA 0.05 0.11 0.36 -0.75 4.29 4.06 1uznA1 GLU 103 HB2 0.03 0.05 0.10 -0.04 2.09 2.23 1uznA1 GLU 103 HB3 0.04 -0.05 0.09 -0.04 1.99 2.03 1uznA1 GLU 103 HG2 0.03 0.00 -0.17 -0.04 2.34 2.16 1uznA1 GLU 103 HG3 0.03 0.02 0.01 -0.04 2.34 2.36 1uznA1 LYS 104 H 0.06 0.06 -0.12 -0.55 8.42 7.87 1uznA1 LYS 104 HA 0.04 0.07 0.43 -0.75 4.32 4.10 1uznA1 LYS 104 HB2 0.07 -0.11 0.17 -0.04 1.87 1.96 1uznA1 LYS 104 HB3 0.06 0.10 -0.00 -0.04 1.79 1.91 1uznA1 LYS 104 HG2 0.03 0.02 0.05 -0.04 1.46 1.52 1uznA1 LYS 104 HG3 0.04 -0.04 0.04 -0.04 1.46 1.46 1uznA1 LYS 104 HD2 0.05 -0.09 0.07 -0.04 1.69 1.68 1uznA1 LYS 104 HD3 0.04 0.08 -0.06 -0.04 1.68 1.71 1uznA1 LYS 104 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 1uznA1 LYS 104 HE3 0.03 0.06 -0.01 -0.04 2.99 3.03 1uznA1 PHE 105 H 0.20 0.48 -0.32 -0.55 8.34 8.15 1uznA1 PHE 105 HA 0.02 -0.05 0.43 -0.75 4.62 4.27 1uznA1 PHE 105 HB2 0.01 0.06 0.04 -0.04 3.15 3.21 1uznA1 PHE 105 HB3 0.01 0.07 0.17 -0.04 3.06 3.27 1uznA1 PHE 105 HD2 0.00 -0.03 -0.16 -0.04 7.28 7.05 1uznA1 PHE 105 HE2 -0.01 0.05 -0.14 -0.04 7.38 7.24 1uznA1 PHE 105 HZ -0.01 0.05 -0.03 -0.04 7.32 7.29 1uznA1 GLU 106 H 0.21 0.73 0.08 -0.55 8.60 9.07 1uznA1 GLU 106 HA 0.09 0.01 0.35 -0.75 4.29 3.98 1uznA1 GLU 106 HB2 0.08 0.08 0.14 -0.04 2.09 2.35 1uznA1 GLU 106 HB3 0.06 -0.02 0.02 -0.04 1.99 2.00 1uznA1 GLU 106 HG2 0.18 -0.03 0.05 -0.04 2.34 2.50 1uznA1 GLU 106 HG3 0.16 0.09 0.12 -0.04 2.34 2.68 1uznA1 LYS 107 H 0.03 0.56 -0.24 -0.55 8.42 8.22 1uznA1 LYS 107 HA 0.00 0.02 0.43 -0.75 4.32 4.02 1uznA1 LYS 107 HB2 0.02 0.06 0.09 -0.04 1.87 2.00 1uznA1 LYS 107 HB3 0.01 0.06 0.09 -0.04 1.79 1.91 1uznA1 LYS 107 HG2 0.01 -0.02 -0.21 -0.04 1.46 1.20 1uznA1 LYS 107 HG3 0.01 -0.06 -0.03 -0.04 1.46 1.34 1uznA1 LYS 107 HD2 0.01 0.00 -0.03 -0.04 1.69 1.64 1uznA1 LYS 107 HD3 0.02 -0.00 -0.06 -0.04 1.68 1.59 1uznA1 LYS 107 HE2 0.01 0.02 -0.03 -0.04 2.99 2.94 1uznA1 LYS 107 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.90 1uznA1 VAL 108 H -0.06 0.43 -0.21 -0.55 8.24 7.85 1uznA1 VAL 108 HA -0.02 0.04 0.44 -0.75 4.13 3.83 1uznA1 VAL 108 HB -0.14 0.11 0.12 -0.04 2.12 2.17 1uznA1 VAL 108 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.81 1uznA1 VAL 108 HG23 0.01 -0.04 -0.08 -0.04 0.95 0.80 1uznA1 ILE 109 H -0.23 0.63 -0.01 -0.55 8.25 8.08 1uznA1 ILE 109 HA -0.17 0.01 0.50 -0.75 4.18 3.77 1uznA1 ILE 109 HB -0.11 0.08 0.14 -0.04 1.89 1.95 1uznA1 ILE 109 HG12 -0.84 0.12 0.06 -0.04 1.49 0.79 1uznA1 ILE 109 HG13 -0.33 -0.01 -0.04 -0.04 1.21 0.78 1uznA1 ILE 109 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.72 1uznA1 ILE 109 HD13 -0.28 -0.01 -0.03 -0.04 0.88 0.52 1uznA1 ASN 110 H -0.04 0.60 -0.22 -0.55 8.53 8.32 1uznA1 ASN 110 HA -0.01 -0.02 0.35 -0.75 4.76 4.33 1uznA1 ASN 110 HB2 -0.00 0.14 0.14 -0.04 2.88 3.12 1uznA1 ASN 110 HB3 -0.00 0.03 0.10 -0.04 2.79 2.88 1uznA1 ASN 110 HD21 0.01 0.05 0.02 -0.04 7.03 7.07 1uznA1 ASN 110 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.68 1uznA1 ALA 111 H -0.01 0.44 -0.15 -0.55 8.40 8.13 1uznA1 ALA 111 HA 0.02 0.02 0.43 -0.75 4.34 4.05 1uznA1 ALA 111 HB3 0.01 0.00 0.02 -0.04 1.41 1.39 1uznA1 ASN 112 H -0.03 0.53 -0.04 -0.55 8.53 8.44 1uznA1 ASN 112 HA -0.00 0.25 0.37 -0.75 4.76 4.62 1uznA1 ASN 112 HB2 -0.10 0.09 0.14 -0.04 2.88 2.97 1uznA1 ASN 112 HB3 -0.12 0.01 -0.01 -0.04 2.79 2.63 1uznA1 ASN 112 HD21 0.15 0.19 0.22 -0.04 7.03 7.55 1uznA1 ASN 112 HD22 -0.24 -0.04 0.06 -0.04 7.74 7.48 1uznA1 LEU 113 H -0.05 0.41 0.02 -0.55 8.37 8.21 1uznA1 LEU 113 HA -0.05 0.21 0.82 -0.75 4.35 4.57 1uznA1 LEU 113 HB2 -0.09 -0.02 0.11 -0.04 1.64 1.59 1uznA1 LEU 113 HB3 -0.07 0.09 0.25 -0.04 1.64 1.87 1uznA1 LEU 113 HG -0.05 -0.01 -0.21 -0.04 1.64 1.34 1uznA1 LEU 113 HD13 -0.08 0.02 -0.11 -0.04 0.93 0.72 1uznA1 LEU 113 HD23 -0.06 0.01 -0.01 -0.04 0.89 0.78 1uznA1 THR 114 H -0.01 0.48 0.19 -0.55 8.28 8.39 1uznA1 THR 114 HA 0.07 0.05 0.54 -0.75 4.39 4.29 1uznA1 THR 114 HB 0.02 0.18 0.19 -0.04 4.32 4.67 1uznA1 THR 114 HG23 0.03 -0.01 0.03 -0.04 1.22 1.23 1uznA1 GLY 115 H 0.04 0.18 -0.44 -0.55 8.43 7.67 1uznA1 GLY 115 HA2 0.07 0.20 0.48 -0.51 4.01 4.26 1uznA1 GLY 115 HA3 0.05 0.19 0.24 -0.51 4.01 3.98 1uznA1 ALA 116 H 0.07 0.19 -0.55 -0.55 8.40 7.56 1uznA1 ALA 116 HA 0.17 -0.03 0.48 -0.75 4.34 4.21 1uznA1 ALA 116 HB3 0.10 0.08 0.10 -0.04 1.41 1.65 1uznA1 PHE 117 H 0.18 0.51 -0.17 -0.55 8.34 8.31 1uznA1 PHE 117 HA 0.01 0.02 0.42 -0.75 4.62 4.31 1uznA1 PHE 117 HB2 -0.04 -0.01 0.09 -0.04 3.15 3.15 1uznA1 PHE 117 HB3 -0.02 0.14 0.21 -0.04 3.06 3.35 1uznA1 PHE 117 HD2 -0.02 0.04 -0.06 -0.04 7.28 7.20 1uznA1 PHE 117 HE2 -0.02 0.00 -0.05 -0.04 7.38 7.27 1uznA1 PHE 117 HZ -0.02 0.01 -0.04 -0.04 7.32 7.23 1uznA1 ARG 118 H 0.13 0.57 -0.17 -0.55 8.46 8.44 1uznA1 ARG 118 HA -0.25 -0.02 0.28 -0.75 4.34 3.59 1uznA1 ARG 118 HB2 0.04 0.19 0.20 -0.04 1.90 2.29 1uznA1 ARG 118 HB3 -0.01 -0.11 -0.02 -0.04 1.80 1.62 1uznA1 ARG 118 HG2 0.13 -0.09 0.01 -0.04 1.67 1.67 1uznA1 ARG 118 HG3 0.20 0.24 0.05 -0.04 1.67 2.12 1uznA1 ARG 118 HD2 0.06 0.41 -0.13 -0.04 3.22 3.52 1uznA1 ARG 118 HD3 0.05 -0.20 -0.31 -0.04 3.22 2.71 1uznA1 VAL 119 H 0.01 0.47 -0.17 -0.55 8.24 8.00 1uznA1 VAL 119 HA -0.10 0.01 0.35 -0.75 4.13 3.64 1uznA1 VAL 119 HB 0.25 -0.01 -0.00 -0.04 2.12 2.31 1uznA1 VAL 119 HG13 0.14 -0.00 0.01 -0.04 0.97 1.08 1uznA1 VAL 119 HG23 0.10 0.04 0.06 -0.04 0.95 1.11 1uznA1 ALA 120 H 0.00 0.57 -0.11 -0.55 8.40 8.32 1uznA1 ALA 120 HA -0.00 0.03 0.48 -0.75 4.34 4.10 1uznA1 ALA 120 HB3 0.14 0.01 0.06 -0.04 1.41 1.58 1uznA1 GLN 121 H -0.45 0.76 -0.05 -0.55 8.47 8.19 1uznA1 GLN 121 HA -0.23 0.02 0.42 -0.75 4.36 3.82 1uznA1 GLN 121 HB2 -1.13 0.03 0.09 -0.04 2.15 1.10 1uznA1 GLN 121 HB3 -0.63 0.05 0.08 -0.04 2.02 1.48 1uznA1 GLN 121 HG2 -0.16 -0.01 0.04 -0.04 2.40 2.23 1uznA1 GLN 121 HG3 -0.19 -0.04 -0.02 -0.04 2.39 2.10 1uznA1 GLN 121 HE21 -0.06 -0.02 -0.06 -0.04 6.97 6.80 1uznA1 GLN 121 HE22 -0.04 0.01 -0.02 -0.04 7.69 7.59 1uznA1 ARG 122 H -0.37 0.49 -0.16 -0.55 8.46 7.87 1uznA1 ARG 122 HA -0.30 0.00 0.45 -0.75 4.34 3.74 1uznA1 ARG 122 HB2 -0.39 -0.02 0.07 -0.04 1.90 1.51 1uznA1 ARG 122 HB3 -0.91 0.10 0.07 -0.04 1.80 1.02 1uznA1 ARG 122 HG2 -0.60 -0.03 -0.16 -0.04 1.67 0.83 1uznA1 ARG 122 HG3 -1.22 0.02 -0.15 -0.04 1.67 0.29 1uznA1 ARG 122 HD2 -0.24 0.02 0.13 -0.04 3.22 3.09 1uznA1 ARG 122 HD3 -0.19 -0.06 0.03 -0.04 3.22 2.96 1uznA1 ALA 123 H -0.31 0.34 -0.42 -0.55 8.40 7.46 1uznA1 ALA 123 HA -0.06 0.04 0.53 -0.75 4.34 4.09 1uznA1 ALA 123 HB3 0.09 0.03 0.07 -0.04 1.41 1.56 1uznA1 SER 124 H -0.13 0.33 -0.29 -0.55 8.46 7.82 1uznA1 SER 124 HA -0.03 0.06 0.00 -0.75 4.49 3.76 1uznA1 SER 124 HB2 -0.04 -0.03 -0.03 -0.04 3.95 3.81 1uznA1 SER 124 HB3 -0.06 0.08 0.07 -0.04 3.93 3.98 1uznA1 ARG 125 H -0.06 0.22 -0.09 -0.55 8.46 7.98 1uznA1 ARG 125 HA -0.02 0.05 0.37 -0.75 4.34 3.99 1uznA1 ARG 125 HB2 -0.03 0.01 0.11 -0.04 1.90 1.95 1uznA1 ARG 125 HB3 -0.01 0.02 -0.03 -0.04 1.80 1.74 1uznA1 ARG 125 HG2 -0.02 -0.00 0.04 -0.04 1.67 1.65 1uznA1 ARG 125 HG3 -0.04 0.01 0.07 -0.04 1.67 1.67 1uznA1 ARG 125 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.16 1uznA1 ARG 125 HD3 -0.03 -0.03 0.01 -0.04 3.22 3.13 1uznA1 SER 126 H -0.01 0.20 -0.13 -0.55 8.46 7.97 1uznA1 SER 126 HA 0.02 -0.01 0.30 -0.75 4.49 4.04 1uznA1 SER 126 HB2 0.03 -0.08 0.10 -0.04 3.95 3.97 1uznA1 SER 126 HB3 0.05 0.19 0.09 -0.04 3.93 4.22 1uznA1 MET 127 H 0.01 0.30 -0.22 -0.55 8.47 8.01 1uznA1 MET 127 HA 0.05 0.25 0.55 -0.75 4.52 4.62 1uznA1 MET 127 HB2 -0.01 -0.03 0.03 -0.04 2.15 2.09 1uznA1 MET 127 HB3 -0.03 -0.04 -0.13 -0.04 2.03 1.79 1uznA1 MET 127 HG2 0.04 0.16 0.22 -0.04 2.63 3.01 1uznA1 MET 127 HG3 0.04 0.11 0.08 -0.04 2.56 2.75 1uznA1 MET 127 HE3 0.01 0.04 -0.24 -0.04 2.10 1.87 1uznA1 GLN 128 H -0.00 0.60 -0.08 -0.55 8.47 8.44 1uznA1 GLN 128 HA -0.00 0.07 0.39 -0.75 4.36 4.06 1uznA1 GLN 128 HB2 -0.01 0.12 0.21 -0.04 2.15 2.44 1uznA1 GLN 128 HB3 -0.00 -0.07 -0.03 -0.04 2.02 1.87 1uznA1 GLN 128 HG2 -0.01 -0.01 0.03 -0.04 2.40 2.36 1uznA1 GLN 128 HG3 -0.02 0.07 0.03 -0.04 2.39 2.43 1uznA1 GLN 128 HE21 -0.00 -0.07 -0.03 -0.04 6.97 6.82 1uznA1 GLN 128 HE22 -0.00 0.04 -0.02 -0.04 7.69 7.66 1uznA1 ARG 129 H 0.01 0.55 -0.07 -0.55 8.46 8.40 1uznA1 ARG 129 HA 0.01 -0.01 0.40 -0.75 4.34 3.99 1uznA1 ARG 129 HB2 0.01 -0.04 0.08 -0.04 1.90 1.90 1uznA1 ARG 129 HB3 0.01 0.08 0.13 -0.04 1.80 1.98 1uznA1 ARG 129 HG2 0.01 0.05 -0.19 -0.04 1.67 1.50 1uznA1 ARG 129 HG3 0.01 -0.04 0.04 -0.04 1.67 1.63 1uznA1 ARG 129 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 1uznA1 ARG 129 HD3 0.01 -0.06 -0.02 -0.04 3.22 3.11 1uznA1 ASN 130 H 0.03 0.47 -0.17 -0.55 8.53 8.31 1uznA1 ASN 130 HA 0.03 0.03 0.59 -0.75 4.76 4.66 1uznA1 ASN 130 HB2 0.06 0.19 0.15 -0.04 2.88 3.24 1uznA1 ASN 130 HB3 0.05 -0.04 0.12 -0.04 2.79 2.87 1uznA1 ASN 130 HD21 0.02 -0.16 0.02 -0.04 7.03 6.87 1uznA1 ASN 130 HD22 0.04 0.34 0.08 -0.04 7.74 8.16 1uznA1 LYS 131 H 0.03 0.18 -0.63 -0.55 8.42 7.44 1uznA1 LYS 131 HA 0.03 0.21 0.38 -0.75 4.32 4.18 1uznA1 LYS 131 HB2 0.04 -0.01 -0.28 -0.04 1.87 1.59 1uznA1 LYS 131 HB3 0.05 -0.08 0.25 -0.04 1.79 1.97 1uznA1 LYS 131 HG2 0.02 -0.13 0.03 -0.04 1.46 1.34 1uznA1 LYS 131 HG3 0.02 0.05 0.11 -0.04 1.46 1.60 1uznA1 LYS 131 HD2 0.02 0.09 -0.20 -0.04 1.69 1.56 1uznA1 LYS 131 HD3 0.02 -0.14 -0.02 -0.04 1.68 1.50 1uznA1 LYS 131 HE2 0.01 -0.17 0.04 -0.04 2.99 2.84 1uznA1 LYS 131 HE3 0.01 0.02 0.12 -0.04 2.99 3.10 1uznA1 PHE 132 H 0.10 0.37 -0.11 -0.55 8.34 8.15 1uznA1 PHE 132 HA -0.02 0.24 0.43 -0.75 4.62 4.52 1uznA1 PHE 132 HB2 -0.02 0.11 0.02 -0.04 3.15 3.22 1uznA1 PHE 132 HB3 -0.02 -0.09 0.01 -0.04 3.06 2.91 1uznA1 PHE 132 HD2 -0.03 -0.00 -0.08 -0.04 7.28 7.12 1uznA1 PHE 132 HE2 -0.06 -0.06 -0.12 -0.04 7.38 7.10 1uznA1 PHE 132 HZ -0.08 0.02 -0.13 -0.04 7.32 7.08 1uznA1 GLY 133 H -0.70 0.62 0.33 -0.55 8.43 8.14 1uznA1 GLY 133 HA2 -0.17 0.24 0.70 -0.51 4.01 4.26 1uznA1 GLY 133 HA3 -0.17 -0.10 0.34 -0.51 4.01 3.57 1uznA1 ARG 134 H -0.17 0.62 0.30 -0.55 8.46 8.65 1uznA1 ARG 134 HA -0.21 0.16 0.82 -0.75 4.34 4.36 1uznA1 ARG 134 HB2 -0.10 -0.11 0.22 -0.04 1.90 1.86 1uznA1 ARG 134 HB3 -0.14 0.03 0.02 -0.04 1.80 1.67 1uznA1 ARG 134 HG2 -0.59 -0.06 -0.35 -0.04 1.67 0.63 1uznA1 ARG 134 HG3 -0.04 0.05 -0.06 -0.04 1.67 1.57 1uznA1 ARG 134 HD2 -0.16 0.09 0.00 -0.04 3.22 3.11 1uznA1 ARG 134 HD3 -0.28 0.04 0.14 -0.04 3.22 3.08 1uznA1 MET 135 H -0.13 0.71 0.23 -0.55 8.47 8.73 1uznA1 MET 135 HA -0.26 0.15 1.00 -0.75 4.52 4.65 1uznA1 MET 135 HB2 -0.04 -0.01 0.25 -0.04 2.15 2.31 1uznA1 MET 135 HB3 -0.51 -0.09 0.05 -0.04 2.03 1.44 1uznA1 MET 135 HG2 -0.10 -0.01 -0.05 -0.04 2.63 2.44 1uznA1 MET 135 HG3 -0.07 0.09 -0.13 -0.04 2.56 2.41 1uznA1 MET 135 HE3 -0.01 0.01 -0.10 -0.04 2.10 1.96 1uznA1 ILE 136 H -0.37 0.76 0.32 -0.55 8.25 8.41 1uznA1 ILE 136 HA -0.12 0.24 0.91 -0.75 4.18 4.46 1uznA1 ILE 136 HB -0.13 -0.04 0.12 -0.04 1.89 1.80 1uznA1 ILE 136 HG12 -0.09 0.03 -0.25 -0.04 1.49 1.14 1uznA1 ILE 136 HG13 -0.14 -0.04 -0.65 -0.04 1.21 0.34 1uznA1 ILE 136 HG23 -0.03 -0.03 -0.20 -0.04 0.93 0.62 1uznA1 ILE 136 HD13 -0.08 0.03 -0.30 -0.04 0.88 0.49 1uznA1 PHE 137 H 0.12 0.70 0.37 -0.55 8.34 8.98 1uznA1 PHE 137 HA -0.01 0.12 0.90 -0.75 4.62 4.88 1uznA1 PHE 137 HB2 -0.02 -0.03 0.10 -0.04 3.15 3.16 1uznA1 PHE 137 HB3 -0.02 0.04 -0.02 -0.04 3.06 3.02 1uznA1 PHE 137 HD2 -0.01 0.10 -0.04 -0.04 7.28 7.28 1uznA1 PHE 137 HE2 -0.01 0.03 -0.06 -0.04 7.38 7.30 1uznA1 PHE 137 HZ -0.02 0.01 -0.08 -0.04 7.32 7.19 1uznA1 ILE 138 H 0.09 0.71 0.31 -0.55 8.25 8.80 1uznA1 ILE 138 HA 0.05 0.10 0.88 -0.75 4.18 4.46 1uznA1 ILE 138 HB 0.04 0.02 0.31 -0.04 1.89 2.23 1uznA1 ILE 138 HG12 0.02 0.08 -0.18 -0.04 1.49 1.36 1uznA1 ILE 138 HG13 0.02 -0.09 -0.07 -0.04 1.21 1.03 1uznA1 ILE 138 HG23 0.04 -0.01 0.02 -0.04 0.93 0.94 1uznA1 ILE 138 HD13 0.02 -0.01 -0.23 -0.04 0.88 0.62 1uznA1 GLY 139 H 0.04 0.81 0.30 -0.55 8.43 9.04 1uznA1 GLY 139 HA2 -0.03 0.12 0.65 -0.51 4.01 4.25 1uznA1 GLY 139 HA3 -0.00 -0.04 0.32 -0.51 4.01 3.77 1uznA1 SER 140 H -0.02 0.26 0.12 -0.55 8.46 8.27 1uznA1 SER 140 HA 0.03 0.28 0.48 -0.75 4.49 4.53 1uznA1 SER 140 HB2 0.14 0.22 -0.05 -0.04 3.95 4.22 1uznA1 SER 140 HB3 0.01 -0.11 -0.05 -0.04 3.93 3.74 1uznA1 VAL 141 H -0.01 0.69 -0.03 -0.55 8.24 8.35 1uznA1 VAL 141 HA 0.00 0.10 0.39 -0.75 4.13 3.88 1uznA1 VAL 141 HB -0.09 0.05 -0.09 -0.04 2.12 1.95 1uznA1 VAL 141 HG13 -0.04 0.02 -0.02 -0.04 0.97 0.89 1uznA1 VAL 141 HG23 -0.25 0.01 -0.11 -0.04 0.95 0.56 1uznA1 SER 142 H 0.11 0.11 -0.34 -0.55 8.46 7.79 1uznA1 SER 142 HA 0.26 0.05 0.17 -0.75 4.49 4.21 1uznA1 SER 142 HB2 0.18 0.04 -0.00 -0.04 3.95 4.12 1uznA1 SER 142 HB3 0.21 0.03 -0.10 -0.04 3.93 4.03 1uznA1 GLY 143 H 0.04 0.29 -0.39 -0.55 8.43 7.82 1uznA1 GLY 143 HA2 -0.01 0.06 0.38 -0.51 4.01 3.93 1uznA1 GLY 143 HA3 -0.01 0.08 0.17 -0.51 4.01 3.75 1uznA1 LEU 144 H 0.07 0.22 -0.12 -0.55 8.37 8.00 1uznA1 LEU 144 HA 0.03 0.20 0.88 -0.75 4.35 4.71 1uznA1 LEU 144 HB2 0.05 0.02 0.01 -0.04 1.64 1.67 1uznA1 LEU 144 HB3 0.02 0.03 0.06 -0.04 1.64 1.71 1uznA1 LEU 144 HG -0.00 -0.11 -0.17 -0.04 1.64 1.31 1uznA1 LEU 144 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.84 1uznA1 LEU 144 HD23 -0.02 0.03 -0.05 -0.04 0.89 0.82 1uznA1 TRP 145 H 0.24 0.24 -0.09 -0.55 7.97 7.81 1uznA1 TRP 145 HA -0.02 0.20 0.61 -0.75 4.62 4.66 1uznA1 TRP 145 HB2 -0.01 -0.01 -0.03 -0.04 3.23 3.13 1uznA1 TRP 145 HB3 -0.02 -0.18 -0.28 -0.04 3.23 2.71 1uznA1 TRP 145 HD1 -0.01 0.08 -0.00 -0.04 7.22 7.25 1uznA1 TRP 145 HE1 -0.03 0.05 0.05 -0.04 10.20 10.23 1uznA1 TRP 145 HE3 -0.03 -0.16 -0.32 -0.04 7.59 7.04 1uznA1 TRP 145 HZ2 -0.25 0.05 0.04 -0.04 7.44 7.23 1uznA1 TRP 145 HZ3 0.09 -0.12 -0.09 -0.04 7.13 6.97 1uznA1 TRP 145 HH2 -0.26 -0.03 -0.01 -0.04 7.19 6.85 1uznA1 GLY 146 H 0.08 0.41 -0.12 -0.55 8.43 8.26 1uznA1 GLY 146 HA2 -0.06 -0.01 0.30 -0.51 4.01 3.73 1uznA1 GLY 146 HA3 -0.18 0.10 0.45 -0.51 4.01 3.88 1uznA1 ILE 147 H -0.01 0.08 0.08 -0.55 8.25 7.85 1uznA1 ILE 147 HA -0.26 0.21 0.77 -0.75 4.18 4.15 1uznA1 ILE 147 HB 0.04 -0.11 0.05 -0.04 1.89 1.83 1uznA1 ILE 147 HG12 0.23 0.14 -0.07 -0.04 1.49 1.75 1uznA1 ILE 147 HG13 0.27 -0.06 -0.20 -0.04 1.21 1.18 1uznA1 ILE 147 HG23 0.02 0.07 -0.08 -0.04 0.93 0.90 1uznA1 ILE 147 HD13 0.13 -0.02 -0.07 -0.04 0.88 0.88 1uznA1 GLY 148 H -0.15 0.20 0.05 -0.55 8.43 7.97 1uznA1 GLY 148 HA2 -0.09 0.04 0.46 -0.51 4.01 3.91 1uznA1 GLY 148 HA3 -0.11 0.09 0.29 -0.51 4.01 3.77 1uznA1 ASN 149 H -0.10 0.12 0.16 -0.55 8.53 8.16 1uznA1 ASN 149 HA -0.15 0.14 0.25 -0.75 4.76 4.25 1uznA1 ASN 149 HB2 -0.19 0.29 -0.06 -0.04 2.88 2.88 1uznA1 ASN 149 HB3 -0.22 -0.11 0.02 -0.04 2.79 2.43 1uznA1 ASN 149 HD21 -1.62 0.04 -0.06 -0.04 7.03 5.35 1uznA1 ASN 149 HD22 -0.52 0.02 -0.11 -0.04 7.74 7.09 1uznA1 GLN 150 H -0.03 0.22 -0.31 -0.55 8.47 7.81 1uznA1 GLN 150 HA 0.02 0.11 0.86 -0.75 4.36 4.60 1uznA1 GLN 150 HB2 0.03 0.33 -0.02 -0.04 2.15 2.45 1uznA1 GLN 150 HB3 0.12 -0.21 0.14 -0.04 2.02 2.04 1uznA1 GLN 150 HG2 -0.05 0.04 -0.29 -0.04 2.40 2.07 1uznA1 GLN 150 HG3 -0.02 0.20 -0.33 -0.04 2.39 2.20 1uznA1 GLN 150 HE21 -0.53 0.02 -0.06 -0.04 6.97 6.36 1uznA1 GLN 150 HE22 -0.24 -0.01 -0.05 -0.04 7.69 7.34 1uznA1 ALA 151 H 0.05 0.21 -0.05 -0.55 8.40 8.06 1uznA1 ALA 151 HA 0.08 0.15 0.36 -0.75 4.34 4.18 1uznA1 ALA 151 HB3 0.13 0.03 0.08 -0.04 1.41 1.60 1uznA1 ASN 152 H 0.10 0.08 -0.15 -0.55 8.53 8.01 1uznA1 ASN 152 HA -0.39 0.16 0.55 -0.75 4.76 4.33 1uznA1 ASN 152 HB2 -0.34 0.08 0.09 -0.04 2.88 2.67 1uznA1 ASN 152 HB3 -0.12 -0.01 0.08 -0.04 2.79 2.70 1uznA1 ASN 152 HD21 0.02 0.26 0.06 -0.04 7.03 7.33 1uznA1 ASN 152 HD22 -0.01 0.34 -0.08 -0.04 7.74 7.94 1uznA1 TYR 153 H 0.11 0.02 -0.17 -0.55 8.29 7.70 1uznA1 TYR 153 HA -0.08 0.12 0.35 -0.75 4.56 4.19 1uznA1 TYR 153 HB2 -0.04 -0.09 0.11 -0.04 3.06 2.99 1uznA1 TYR 153 HB3 -0.03 0.03 0.08 -0.04 2.98 3.02 1uznA1 TYR 153 HD2 -0.03 0.04 -0.06 -0.04 7.15 7.06 1uznA1 TYR 153 HE2 -0.03 -0.02 -0.10 -0.04 6.85 6.66 1uznA1 ALA 154 H 0.10 0.67 -0.08 -0.55 8.40 8.54 1uznA1 ALA 154 HA -0.00 -0.08 0.23 -0.75 4.34 3.73 1uznA1 ALA 154 HB3 0.04 0.04 0.03 -0.04 1.41 1.48 1uznA1 ALA 155 H -0.01 0.40 -0.33 -0.55 8.40 7.92 1uznA1 ALA 155 HA -0.00 0.05 0.44 -0.75 4.34 4.08 1uznA1 ALA 155 HB3 0.05 0.02 0.14 -0.04 1.41 1.58 1uznA1 SER 156 H -0.18 0.50 -0.17 -0.55 8.46 8.06 1uznA1 SER 156 HA -0.14 0.01 0.40 -0.75 4.49 4.01 1uznA1 SER 156 HB2 -0.16 -0.08 -0.01 -0.04 3.95 3.65 1uznA1 SER 156 HB3 -0.21 0.00 0.02 -0.04 3.93 3.70 1uznA1 LYS 157 H -0.24 0.49 -0.13 -0.55 8.42 7.99 1uznA1 LYS 157 HA -0.17 0.12 0.32 -0.75 4.32 3.84 1uznA1 LYS 157 HB2 -0.21 0.02 0.08 -0.04 1.87 1.72 1uznA1 LYS 157 HB3 -0.14 -0.13 0.05 -0.04 1.79 1.53 1uznA1 LYS 157 HG2 -0.94 0.10 -0.02 -0.04 1.46 0.56 1uznA1 LYS 157 HG3 -0.48 -0.07 -0.18 -0.04 1.46 0.68 1uznA1 LYS 157 HD2 -0.16 -0.05 0.01 -0.04 1.69 1.44 1uznA1 LYS 157 HD3 -0.27 -0.01 -0.17 -0.04 1.68 1.19 1uznA1 LYS 157 HE2 -0.45 -0.12 -0.03 -0.04 2.99 2.35 1uznA1 LYS 157 HE3 -0.14 0.02 -0.12 -0.04 2.99 2.70 1uznA1 ALA 158 H -0.08 0.63 0.00 -0.55 8.40 8.41 1uznA1 ALA 158 HA -0.05 0.03 0.61 -0.75 4.34 4.18 1uznA1 ALA 158 HB3 -0.03 0.06 0.09 -0.04 1.41 1.49 1uznA1 GLY 159 H -0.08 0.50 -0.25 -0.55 8.43 8.05 1uznA1 GLY 159 HA2 -0.06 -0.00 0.45 -0.51 4.01 3.89 1uznA1 GLY 159 HA3 -0.07 0.10 0.33 -0.51 4.01 3.85 1uznA1 VAL 160 H -0.12 0.40 -0.21 -0.55 8.24 7.77 1uznA1 VAL 160 HA -0.22 0.02 0.39 -0.75 4.13 3.56 1uznA1 VAL 160 HB -0.13 0.04 0.03 -0.04 2.12 2.02 1uznA1 VAL 160 HG13 -0.41 -0.01 -0.01 -0.04 0.97 0.50 1uznA1 VAL 160 HG23 -0.11 0.12 0.09 -0.04 0.95 1.01 1uznA1 ILE 161 H -0.10 0.28 -0.43 -0.55 8.25 7.46 1uznA1 ILE 161 HA -0.08 0.04 0.35 -0.75 4.18 3.74 1uznA1 ILE 161 HB -0.05 0.18 0.14 -0.04 1.89 2.12 1uznA1 ILE 161 HG12 -0.03 -0.03 -0.03 -0.04 1.49 1.36 1uznA1 ILE 161 HG13 -0.05 0.07 0.07 -0.04 1.21 1.26 1uznA1 ILE 161 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.70 1uznA1 ILE 161 HD13 -0.02 -0.03 -0.01 -0.04 0.88 0.78 1uznA1 GLY 162 H -0.07 0.43 -0.08 -0.55 8.43 8.16 1uznA1 GLY 162 HA2 -0.05 0.03 0.42 -0.51 4.01 3.90 1uznA1 GLY 162 HA3 -0.06 0.05 0.30 -0.51 4.01 3.79 1uznA1 MET 163 H -0.12 0.54 -0.22 -0.55 8.47 8.13 1uznA1 MET 163 HA -0.07 0.00 0.36 -0.75 4.52 4.06 1uznA1 MET 163 HB2 -0.11 0.03 0.07 -0.04 2.15 2.10 1uznA1 MET 163 HB3 -0.27 0.09 0.11 -0.04 2.03 1.92 1uznA1 MET 163 HG2 -0.09 -0.00 -0.18 -0.04 2.63 2.32 1uznA1 MET 163 HG3 0.00 -0.03 0.01 -0.04 2.56 2.50 1uznA1 MET 163 HE3 -0.32 0.02 -0.20 -0.04 2.10 1.56 1uznA1 ALA 164 H -0.23 0.71 -0.11 -0.55 8.40 8.23 1uznA1 ALA 164 HA -0.09 -0.01 0.33 -0.75 4.34 3.82 1uznA1 ALA 164 HB3 -0.11 0.02 -0.07 -0.04 1.41 1.20 1uznA1 ARG 165 H -0.06 0.50 -0.29 -0.55 8.46 8.05 1uznA1 ARG 165 HA -0.02 0.04 0.55 -0.75 4.34 4.16 1uznA1 ARG 165 HB2 -0.04 0.08 0.14 -0.04 1.90 2.04 1uznA1 ARG 165 HB3 -0.03 -0.05 0.04 -0.04 1.80 1.72 1uznA1 ARG 165 HG2 -0.02 -0.00 0.09 -0.04 1.67 1.69 1uznA1 ARG 165 HG3 -0.03 0.18 0.04 -0.04 1.67 1.81 1uznA1 ARG 165 HD2 -0.03 -0.07 -0.03 -0.04 3.22 3.05 1uznA1 ARG 165 HD3 -0.02 -0.03 0.04 -0.04 3.22 3.16 1uznA1 SER 166 H -0.04 0.47 -0.12 -0.55 8.46 8.22 1uznA1 SER 166 HA -0.02 0.05 0.54 -0.75 4.49 4.31 1uznA1 SER 166 HB2 -0.02 -0.01 0.11 -0.04 3.95 3.99 1uznA1 SER 166 HB3 -0.02 0.10 0.17 -0.04 3.93 4.13 1uznA1 ILE 167 H -0.01 0.55 -0.08 -0.55 8.25 8.16 1uznA1 ILE 167 HA 0.01 0.02 0.45 -0.75 4.18 3.90 1uznA1 ILE 167 HB 0.04 0.11 0.11 -0.04 1.89 2.10 1uznA1 ILE 167 HG12 0.03 -0.04 -0.03 -0.04 1.49 1.41 1uznA1 ILE 167 HG13 0.01 0.08 0.05 -0.04 1.21 1.32 1uznA1 ILE 167 HG23 0.04 -0.00 -0.19 -0.04 0.93 0.74 1uznA1 ILE 167 HD13 0.06 -0.03 -0.14 -0.04 0.88 0.72 1uznA1 ALA 168 H -0.00 0.48 -0.18 -0.55 8.40 8.15 1uznA1 ALA 168 HA -0.01 0.07 0.45 -0.75 4.34 4.09 1uznA1 ALA 168 HB3 -0.02 0.03 0.14 -0.04 1.41 1.53 1uznA1 ARG 169 H -0.01 0.50 -0.20 -0.55 8.46 8.20 1uznA1 ARG 169 HA -0.02 0.01 0.38 -0.75 4.34 3.96 1uznA1 ARG 169 HB2 -0.02 0.03 0.16 -0.04 1.90 2.03 1uznA1 ARG 169 HB3 -0.01 0.10 0.18 -0.04 1.80 2.03 1uznA1 ARG 169 HG2 -0.01 -0.06 0.01 -0.04 1.67 1.58 1uznA1 ARG 169 HG3 -0.01 0.01 -0.04 -0.04 1.67 1.59 1uznA1 ARG 169 HD2 -0.01 -0.05 0.03 -0.04 3.22 3.15 1uznA1 ARG 169 HD3 -0.01 0.01 0.07 -0.04 3.22 3.25 1uznA1 GLU 170 H -0.01 0.28 -0.45 -0.55 8.60 7.88 1uznA1 GLU 170 HA -0.00 0.05 0.52 -0.75 4.29 4.10 1uznA1 GLU 170 HB2 -0.00 0.02 0.09 -0.04 2.09 2.16 1uznA1 GLU 170 HB3 -0.00 0.07 0.15 -0.04 1.99 2.17 1uznA1 GLU 170 HG2 -0.00 0.01 -0.12 -0.04 2.34 2.19 1uznA1 GLU 170 HG3 0.00 -0.05 0.02 -0.04 2.34 2.27 1uznA1 LEU 171 H -0.01 0.54 0.06 -0.55 8.37 8.41 1uznA1 LEU 171 HA -0.01 0.13 0.63 -0.75 4.35 4.34 1uznA1 LEU 171 HB2 -0.02 0.17 0.02 -0.04 1.64 1.78 1uznA1 LEU 171 HB3 -0.02 -0.04 0.08 -0.04 1.64 1.61 1uznA1 LEU 171 HG -0.00 -0.03 -0.04 -0.04 1.64 1.52 1uznA1 LEU 171 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 1uznA1 LEU 171 HD23 -0.01 0.02 -0.18 -0.04 0.89 0.69 1uznA1 SER 172 H -0.02 0.37 -0.01 -0.55 8.46 8.26 1uznA1 SER 172 HA -0.04 0.15 0.36 -0.75 4.49 4.22 1uznA1 SER 172 HB2 -0.03 0.04 0.11 -0.04 3.95 4.03 1uznA1 SER 172 HB3 -0.03 -0.05 0.01 -0.04 3.93 3.82 1uznA1 LYS 173 H -0.01 0.17 -0.26 -0.55 8.42 7.76 1uznA1 LYS 173 HA 0.01 0.06 0.47 -0.75 4.32 4.10 1uznA1 LYS 173 HB2 0.01 -0.02 0.07 -0.04 1.87 1.88 1uznA1 LYS 173 HB3 0.00 -0.01 0.07 -0.04 1.79 1.81 1uznA1 LYS 173 HG2 -0.00 0.12 0.00 -0.04 1.46 1.54 1uznA1 LYS 173 HG3 -0.00 0.04 -0.20 -0.04 1.46 1.26 1uznA1 LYS 173 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 1uznA1 LYS 173 HD3 0.00 -0.06 -0.01 -0.04 1.68 1.57 1uznA1 LYS 173 HE2 0.00 -0.09 0.03 -0.04 2.99 2.90 1uznA1 LYS 173 HE3 0.00 -0.04 0.03 -0.04 2.99 2.94 1uznA1 ALA 174 H -0.01 0.37 -0.46 -0.55 8.40 7.76 1uznA1 ALA 174 HA 0.00 0.15 0.79 -0.75 4.34 4.53 1uznA1 ALA 174 HB3 -0.01 0.02 0.13 -0.04 1.41 1.52 1uznA1 ASN 175 H -0.01 0.37 -0.40 -0.55 8.53 7.95 1uznA1 ASN 175 HA -0.04 0.05 0.27 -0.75 4.76 4.29 1uznA1 ASN 175 HB2 0.02 -0.09 -0.10 -0.04 2.88 2.67 1uznA1 ASN 175 HB3 0.01 0.37 0.01 -0.04 2.79 3.14 1uznA1 ASN 175 HD21 0.30 -0.13 0.13 -0.04 7.03 7.29 1uznA1 ASN 175 HD22 0.18 0.52 0.30 -0.04 7.74 8.70 1uznA1 VAL 176 H -0.06 0.31 -0.29 -0.55 8.24 7.65 1uznA1 VAL 176 HA -0.20 0.23 0.88 -0.75 4.13 4.29 1uznA1 VAL 176 HB -0.05 -0.00 -0.01 -0.04 2.12 2.01 1uznA1 VAL 176 HG13 -0.06 -0.05 -0.24 -0.04 0.97 0.58 1uznA1 VAL 176 HG23 -0.05 0.03 -0.46 -0.04 0.95 0.42 1uznA1 THR 177 H -0.18 0.62 0.18 -0.55 8.28 8.35 1uznA1 THR 177 HA -0.06 0.10 0.87 -0.75 4.39 4.55 1uznA1 THR 177 HB -0.07 -0.12 0.21 -0.04 4.32 4.30 1uznA1 THR 177 HG23 -0.09 0.05 -0.09 -0.04 1.22 1.05 1uznA1 ALA 178 H -0.01 0.13 0.21 -0.55 8.40 8.18 1uznA1 ALA 178 HA 0.05 0.32 0.98 -0.75 4.34 4.93 1uznA1 ALA 178 HB3 0.16 0.01 0.02 -0.04 1.41 1.56 1uznA1 ASN 179 H 0.05 0.72 0.38 -0.55 8.53 9.14 1uznA1 ASN 179 HA 0.05 0.11 0.89 -0.75 4.76 5.06 1uznA1 ASN 179 HB2 -0.01 0.05 -0.00 -0.04 2.88 2.88 1uznA1 ASN 179 HB3 0.02 0.03 0.00 -0.04 2.79 2.80 1uznA1 ASN 179 HD21 -0.06 0.55 -0.17 -0.04 7.03 7.30 1uznA1 ASN 179 HD22 -0.07 0.05 -0.12 -0.04 7.74 7.56 1uznA1 VAL 180 H 0.06 0.86 0.36 -0.55 8.24 8.97 1uznA1 VAL 180 HA 0.14 0.25 1.10 -0.75 4.13 4.86 1uznA1 VAL 180 HB 0.03 -0.06 0.10 -0.04 2.12 2.15 1uznA1 VAL 180 HG13 0.04 -0.01 -0.26 -0.04 0.97 0.70 1uznA1 VAL 180 HG23 0.05 -0.01 -0.24 -0.04 0.95 0.72 1uznA1 VAL 181 H 0.06 0.65 0.28 -0.55 8.24 8.69 1uznA1 VAL 181 HA 0.04 0.24 0.88 -0.75 4.13 4.53 1uznA1 VAL 181 HB 0.04 -0.02 0.10 -0.04 2.12 2.20 1uznA1 VAL 181 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.79 1uznA1 VAL 181 HG23 0.04 0.02 -0.17 -0.04 0.95 0.79 1uznA1 ALA 182 H 0.02 0.72 -0.02 -0.55 8.40 8.58 1uznA1 ALA 182 HA 0.01 0.11 0.52 -0.75 4.34 4.23 1uznA1 ALA 182 HB3 0.00 -0.01 -0.31 -0.04 1.41 1.05 1uznA1 PRO 183 HA -0.01 0.17 0.50 -0.51 4.44 4.60 1uznA1 PRO 183 HB2 0.00 0.07 -0.00 -0.04 2.28 2.31 1uznA1 PRO 183 HB3 0.01 -0.00 0.05 -0.04 2.02 2.03 1uznA1 PRO 183 HG2 0.03 0.06 0.02 -0.04 2.03 2.09 1uznA1 PRO 183 HG3 0.02 0.02 -0.05 -0.04 2.03 1.98 1uznA1 PRO 183 HD2 0.02 0.25 -0.04 -0.04 3.68 3.87 1uznA1 PRO 183 HD3 0.02 0.40 -0.16 -0.04 3.65 3.87 1uznA1 GLY 184 H -0.03 0.50 0.16 -0.55 8.43 8.51 1uznA1 GLY 184 HA2 -0.13 0.06 0.70 -0.51 4.01 4.12 1uznA1 GLY 184 HA3 -0.07 0.01 0.45 -0.51 4.01 3.89 1uznA1 TYR 185 H 0.14 0.19 0.11 -0.55 8.29 8.18 1uznA1 TYR 185 HA 0.02 0.07 0.65 -0.75 4.56 4.55 1uznA1 TYR 185 HB2 0.01 0.04 0.13 -0.04 3.06 3.20 1uznA1 TYR 185 HB3 0.02 0.02 -0.04 -0.04 2.98 2.94 1uznA1 TYR 185 HD2 0.02 -0.00 0.00 -0.04 7.15 7.13 1uznA1 TYR 185 HE2 0.14 0.03 -0.04 -0.04 6.85 6.94 1uznA1 ILE 186 H 0.05 0.23 0.17 -0.55 8.25 8.16 1uznA1 ILE 186 HA 0.05 0.17 0.71 -0.75 4.18 4.35 1uznA1 ILE 186 HB 0.02 -0.04 -0.03 -0.04 1.89 1.80 1uznA1 ILE 186 HG12 0.01 0.18 -0.32 -0.04 1.49 1.32 1uznA1 ILE 186 HG13 0.02 -0.00 -0.14 -0.04 1.21 1.05 1uznA1 ILE 186 HG23 0.02 0.00 -0.47 -0.04 0.93 0.44 1uznA1 ILE 186 HD13 0.02 0.06 -0.27 -0.04 0.88 0.65 1uznA1 ASP 187 H 0.04 0.71 0.17 -0.55 8.40 8.77 1uznA1 ASP 187 HA 0.04 -0.01 0.45 -0.75 4.63 4.35 1uznA1 ASP 187 HB2 0.03 0.08 0.10 -0.04 2.71 2.88 1uznA1 ASP 187 HB3 0.02 -0.04 0.20 -0.04 2.70 2.83 1uznA1 THR 188 H 0.03 0.07 0.27 -0.55 8.28 8.11 1uznA1 THR 188 HA 0.02 0.23 0.73 -0.75 4.39 4.61 1uznA1 THR 188 HB 0.02 -0.16 0.27 -0.04 4.32 4.40 1uznA1 THR 188 HG23 0.02 0.04 -0.14 -0.04 1.22 1.09 1uznA1 ASP 189 H 0.01 0.14 0.17 -0.55 8.40 8.17 1uznA1 ASP 189 HA 0.01 0.25 0.65 -0.75 4.63 4.78 1uznA1 ASP 189 HB2 0.01 0.11 0.08 -0.04 2.71 2.87 1uznA1 ASP 189 HB3 0.01 0.01 0.13 -0.04 2.70 2.81 1uznA1 MET 190 H 0.01 0.00 -0.03 -0.55 8.47 7.90 1uznA1 MET 190 HA 0.01 0.21 0.41 -0.75 4.52 4.39 1uznA1 MET 190 HB2 -0.00 0.06 0.03 -0.04 2.15 2.20 1uznA1 MET 190 HB3 0.00 0.03 0.06 -0.04 2.03 2.08 1uznA1 MET 190 HG2 0.00 -0.00 0.07 -0.04 2.63 2.65 1uznA1 MET 190 HG3 0.01 -0.17 0.06 -0.04 2.56 2.42 1uznA1 MET 190 HE3 -0.01 0.01 -0.09 -0.04 2.10 1.97 1uznA1 THR 191 H 0.03 -0.02 -0.10 -0.55 8.28 7.64 1uznA1 THR 191 HA 0.05 0.12 0.57 -0.75 4.39 4.38 1uznA1 THR 191 HB 0.05 -0.14 0.14 -0.04 4.32 4.33 1uznA1 THR 191 HG23 0.13 0.02 -0.08 -0.04 1.22 1.24 1uznA1 ARG 192 H 0.02 0.14 -0.43 -0.55 8.46 7.65 1uznA1 ARG 192 HA 0.01 0.16 0.59 -0.75 4.34 4.36 1uznA1 ARG 192 HB2 0.02 -0.04 0.09 -0.04 1.90 1.93 1uznA1 ARG 192 HB3 0.01 0.05 0.13 -0.04 1.80 1.95 1uznA1 ARG 192 HG2 0.01 0.04 0.10 -0.04 1.67 1.77 1uznA1 ARG 192 HG3 0.01 -0.04 0.01 -0.04 1.67 1.61 1uznA1 ARG 192 HD2 0.01 0.00 0.04 -0.04 3.22 3.23 1uznA1 ARG 192 HD3 0.01 0.00 0.03 -0.04 3.22 3.22 1uznA1 ALA 193 H 0.02 0.04 -0.77 -0.55 8.40 7.14 1uznA1 ALA 193 HA 0.01 0.17 0.84 -0.75 4.34 4.61 1uznA1 ALA 193 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 1uznA1 LEU 194 H 0.01 0.11 0.00 -0.55 8.37 7.95 1uznA1 LEU 194 HA 0.01 0.05 0.62 -0.75 4.35 4.27 1uznA1 ASP 195 H 0.01 0.05 0.17 -0.55 8.40 8.08 1uznA1 ASP 195 HA 0.00 0.21 0.37 -0.75 4.63 4.45 1uznA1 ASP 195 HB2 0.00 0.01 0.17 -0.04 2.71 2.85 1uznA1 ASP 195 HB3 0.01 0.11 0.16 -0.04 2.70 2.93 1uznA1 GLU 196 H -0.00 0.21 0.15 -0.55 8.60 8.42 1uznA1 GLU 196 HA -0.01 0.10 0.29 -0.75 4.29 3.91 1uznA1 ARG 197 H -0.00 0.05 -0.53 -0.55 8.46 7.43 1uznA1 ILE 198 H 0.00 0.26 -0.04 -0.55 8.25 7.93 1uznA1 ILE 198 HA 0.01 0.15 0.55 -0.75 4.18 4.14 1uznA1 ILE 198 HB 0.02 0.02 -0.00 -0.04 1.89 1.89 1uznA1 ILE 198 HG12 0.01 0.15 0.02 -0.04 1.49 1.63 1uznA1 ILE 198 HG13 0.02 0.01 -0.02 -0.04 1.21 1.17 1uznA1 ILE 198 HG23 0.03 0.00 -0.01 -0.04 0.93 0.90 1uznA1 ILE 198 HD13 0.01 -0.07 0.04 -0.04 0.88 0.83 1uznA1 GLN 199 H -0.02 0.15 -0.28 -0.55 8.47 7.77 1uznA1 GLN 199 HA -0.09 0.10 0.45 -0.75 4.36 4.06 1uznA1 GLN 199 HB2 -0.02 -0.04 0.04 -0.04 2.15 2.08 1uznA1 GLN 199 HB3 -0.03 0.01 -0.07 -0.04 2.02 1.89 1uznA1 GLN 199 HG2 -0.00 0.02 -0.03 -0.04 2.40 2.35 1uznA1 GLN 199 HG3 -0.01 0.03 -0.09 -0.04 2.39 2.28 1uznA1 GLN 199 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.87 1uznA1 GLN 199 HE22 0.01 -0.08 -0.12 -0.04 7.69 7.45 1uznA1 GLN 200 H -0.04 0.42 -0.04 -0.55 8.47 8.26 1uznA1 GLN 200 HA -0.06 0.08 0.53 -0.75 4.36 4.16 1uznA1 GLN 200 HB2 -0.03 0.08 0.19 -0.04 2.15 2.35 1uznA1 GLN 200 HB3 -0.04 0.04 0.06 -0.04 2.02 2.04 1uznA1 GLN 200 HG2 -0.03 0.01 -0.01 -0.04 2.40 2.32 1uznA1 GLN 200 HG3 -0.04 -0.00 0.06 -0.04 2.39 2.36 1uznA1 GLN 200 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 1uznA1 GLN 200 HE22 -0.02 -0.00 0.01 -0.04 7.69 7.64 1uznA1 GLY 201 H -0.04 0.27 -0.32 -0.55 8.43 7.80 1uznA1 GLY 201 HA2 -0.08 0.05 0.40 -0.51 4.01 3.87 1uznA1 GLY 201 HA3 -0.02 0.10 0.27 -0.51 4.01 3.86 1uznA1 ALA 202 H -0.11 0.24 -0.58 -0.55 8.40 7.40 1uznA1 ALA 202 HA 0.12 0.06 0.48 -0.75 4.34 4.25 1uznA1 ALA 202 HB3 -0.67 0.02 0.07 -0.04 1.41 0.80 1uznA1 LEU 203 H -0.12 0.31 -0.29 -0.55 8.37 7.73 1uznA1 LEU 203 HA -0.06 -0.02 0.30 -0.75 4.35 3.81 1uznA1 LEU 203 HB2 -0.08 0.19 0.10 -0.04 1.64 1.81 1uznA1 LEU 203 HB3 -0.05 0.03 -0.05 -0.04 1.64 1.53 1uznA1 LEU 203 HG -0.07 0.15 0.04 -0.04 1.64 1.72 1uznA1 LEU 203 HD13 -0.04 0.00 -0.03 -0.04 0.93 0.83 1uznA1 LEU 203 HD23 -0.03 -0.03 -0.31 -0.04 0.89 0.48 1uznA1 GLN 204 H -0.19 0.26 -0.47 -0.55 8.47 7.52 1uznA1 GLN 204 HA -0.15 0.05 0.41 -0.75 4.36 3.91 1uznA1 GLN 204 HB2 -0.28 0.00 0.08 -0.04 2.15 1.91 1uznA1 GLN 204 HB3 -0.80 0.08 0.01 -0.04 2.02 1.26 1uznA1 GLN 204 HG2 -0.31 0.01 -0.03 -0.04 2.40 2.03 1uznA1 GLN 204 HG3 -0.18 -0.02 0.05 -0.04 2.39 2.20 1uznA1 GLN 204 HE21 -0.09 -0.04 -0.01 -0.04 6.97 6.79 1uznA1 GLN 204 HE22 -0.11 0.01 -0.01 -0.04 7.69 7.54 1uznA1 PHE 205 H -0.09 0.34 -0.36 -0.55 8.34 7.68 1uznA1 PHE 205 HA 0.10 0.16 0.66 -0.75 4.62 4.79 1uznA1 PHE 205 HB2 0.21 0.04 0.08 -0.04 3.15 3.44 1uznA1 PHE 205 HB3 0.34 0.01 0.17 -0.04 3.06 3.53 1uznA1 PHE 205 HD2 0.22 0.02 0.02 -0.04 7.28 7.51 1uznA1 PHE 205 HE2 0.09 -0.04 -0.03 -0.04 7.38 7.36 1uznA1 PHE 205 HZ 0.05 -0.06 -0.01 -0.04 7.32 7.26 1uznA1 ILE 206 H 0.03 0.47 -0.42 -0.55 8.25 7.78 1uznA1 ILE 206 HA -0.01 0.15 0.83 -0.75 4.18 4.40 1uznA1 ILE 206 HB -0.00 0.01 0.19 -0.04 1.89 2.04 1uznA1 ILE 206 HG12 0.05 -0.07 -0.06 -0.04 1.49 1.37 1uznA1 ILE 206 HG13 0.06 0.15 -0.18 -0.04 1.21 1.20 1uznA1 ILE 206 HG23 -0.00 0.01 0.01 -0.04 0.93 0.90 1uznA1 ILE 206 HD13 0.01 -0.03 -0.17 -0.04 0.88 0.65 1uznA1 PRO 207 HA 0.00 0.09 0.44 -0.51 4.44 4.47 1uznA1 PRO 207 HB2 -0.01 0.06 0.13 -0.04 2.28 2.42 1uznA1 PRO 207 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 1uznA1 PRO 207 HG2 -0.01 -0.01 0.10 -0.04 2.03 2.07 1uznA1 PRO 207 HG3 0.02 0.05 0.03 -0.04 2.03 2.08 1uznA1 PRO 207 HD2 -0.04 -0.06 -0.11 -0.04 3.68 3.43 1uznA1 PRO 207 HD3 0.00 0.36 -0.05 -0.04 3.65 3.92 1uznA1 ALA 208 H -0.01 0.31 -0.05 -0.55 8.40 8.10 1uznA1 ALA 208 HA -0.01 0.08 0.50 -0.75 4.34 4.16 1uznA1 ALA 208 HB3 -0.01 -0.03 0.08 -0.04 1.41 1.41 1uznA1 LYS 209 H -0.01 0.43 -0.35 -0.55 8.42 7.94 1uznA1 LYS 209 HA -0.02 0.14 0.33 -0.75 4.32 4.02 1uznA1 LYS 209 HB2 -0.01 0.12 -0.04 -0.04 1.87 1.90 1uznA1 LYS 209 HB3 -0.02 -0.11 0.19 -0.04 1.79 1.81 1uznA1 LYS 209 HG2 -0.01 0.21 -0.16 -0.04 1.46 1.46 1uznA1 LYS 209 HG3 -0.01 -0.08 -0.04 -0.04 1.46 1.28 1uznA1 LYS 209 HD2 -0.03 -0.12 -0.00 -0.04 1.69 1.50 1uznA1 LYS 209 HD3 -0.03 -0.03 0.02 -0.04 1.68 1.60 1uznA1 LYS 209 HE2 -0.04 -0.04 0.01 -0.04 2.99 2.89 1uznA1 LYS 209 HE3 -0.01 0.42 -0.00 -0.04 2.99 3.35 1uznA1 ARG 210 H -0.01 0.15 -0.23 -0.55 8.46 7.82 1uznA1 ARG 210 HA -0.01 0.04 0.37 -0.75 4.34 3.99 1uznA1 ARG 210 HB2 -0.00 -0.07 0.11 -0.04 1.90 1.90 1uznA1 ARG 210 HB3 -0.01 0.17 -0.13 -0.04 1.80 1.79 1uznA1 ARG 210 HG2 -0.00 -0.04 -0.25 -0.04 1.67 1.34 1uznA1 ARG 210 HG3 0.00 0.12 -0.44 -0.04 1.67 1.31 1uznA1 ARG 210 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.11 1uznA1 ARG 210 HD3 -0.00 0.05 -0.07 -0.04 3.22 3.16 1uznA1 VAL 211 H 0.00 0.10 0.08 -0.55 8.24 7.87 1uznA1 VAL 211 HA 0.05 0.11 0.59 -0.75 4.13 4.13 1uznA1 VAL 211 HB 0.02 -0.01 0.01 -0.04 2.12 2.11 1uznA1 VAL 211 HG13 0.02 0.01 -0.08 -0.04 0.97 0.87 1uznA1 VAL 211 HG23 0.07 0.01 -0.23 -0.04 0.95 0.77 1uznA1 GLY 212 H 0.05 0.56 0.31 -0.55 8.43 8.80 1uznA1 GLY 212 HA2 0.02 0.16 0.68 -0.51 4.01 4.35 1uznA1 GLY 212 HA3 0.02 0.02 0.30 -0.51 4.01 3.84 1uznA1 THR 213 H 0.01 0.13 0.17 -0.55 8.28 8.05 1uznA1 THR 213 HA 0.02 0.28 0.92 -0.75 4.39 4.85 1uznA1 THR 213 HB 0.01 0.05 0.15 -0.04 4.32 4.50 1uznA1 THR 213 HG23 0.01 0.06 -0.07 -0.04 1.22 1.18 1uznA1 PRO 214 HA 0.02 0.06 0.55 -0.51 4.44 4.55 1uznA1 PRO 214 HB2 0.01 0.08 0.03 -0.04 2.28 2.36 1uznA1 PRO 214 HB3 0.02 0.00 0.03 -0.04 2.02 2.03 1uznA1 PRO 214 HG2 0.01 0.08 0.08 -0.04 2.03 2.16 1uznA1 PRO 214 HG3 0.02 0.01 0.04 -0.04 2.03 2.06 1uznA1 PRO 214 HD2 0.01 0.12 0.25 -0.04 3.68 4.02 1uznA1 PRO 214 HD3 0.02 0.32 0.25 -0.04 3.65 4.20 1uznA1 ALA 215 H 0.01 0.15 -0.20 -0.55 8.40 7.82 1uznA1 ALA 215 HA 0.02 0.14 0.37 -0.75 4.34 4.11 1uznA1 ALA 215 HB3 0.01 0.04 0.02 -0.04 1.41 1.45 1uznA1 GLU 216 H 0.02 0.09 -0.27 -0.55 8.60 7.88 1uznA1 GLU 216 HA 0.02 0.14 0.44 -0.75 4.29 4.13 1uznA1 GLU 216 HB2 0.01 -0.02 0.15 -0.04 2.09 2.19 1uznA1 GLU 216 HB3 0.01 0.04 0.02 -0.04 1.99 2.02 1uznA1 GLU 216 HG2 0.01 0.10 0.01 -0.04 2.34 2.42 1uznA1 GLU 216 HG3 0.01 -0.07 0.01 -0.04 2.34 2.25 1uznA1 VAL 217 H 0.02 0.26 -0.23 -0.55 8.24 7.74 1uznA1 VAL 217 HA 0.03 0.09 0.61 -0.75 4.13 4.09 1uznA1 VAL 217 HB 0.02 0.10 0.11 -0.04 2.12 2.31 1uznA1 VAL 217 HG13 0.03 -0.00 -0.10 -0.04 0.97 0.85 1uznA1 VAL 217 HG23 0.02 0.02 -0.01 -0.04 0.95 0.94 1uznA1 ALA 218 H 0.03 0.52 -0.07 -0.55 8.40 8.33 1uznA1 ALA 218 HA 0.04 0.01 0.34 -0.75 4.34 3.96 1uznA1 ALA 218 HB3 0.03 0.01 -0.07 -0.04 1.41 1.34 1uznA1 GLY 219 H 0.04 0.51 -0.28 -0.55 8.43 8.15 1uznA1 GLY 219 HA2 0.06 0.06 0.35 -0.51 4.01 3.97 1uznA1 GLY 219 HA3 0.04 0.06 0.24 -0.51 4.01 3.84 1uznA1 VAL 220 H 0.06 0.29 -0.35 -0.55 8.24 7.69 1uznA1 VAL 220 HA 0.14 0.08 0.51 -0.75 4.13 4.11 1uznA1 VAL 220 HB 0.06 0.08 0.08 -0.04 2.12 2.30 1uznA1 VAL 220 HG13 0.12 -0.00 -0.12 -0.04 0.97 0.92 1uznA1 VAL 220 HG23 0.04 0.05 0.03 -0.04 0.95 1.02 1uznA1 VAL 221 H 0.06 0.42 -0.11 -0.55 8.24 8.07 1uznA1 VAL 221 HA 0.04 0.03 0.38 -0.75 4.13 3.82 1uznA1 VAL 221 HB 0.04 0.10 0.07 -0.04 2.12 2.28 1uznA1 VAL 221 HG13 -0.00 0.00 -0.17 -0.04 0.97 0.76 1uznA1 VAL 221 HG23 0.02 0.02 -0.07 -0.04 0.95 0.88 1uznA1 SER 222 H 0.09 0.47 -0.30 -0.55 8.46 8.17 1uznA1 SER 222 HA 0.12 0.04 0.28 -0.75 4.49 4.19 1uznA1 SER 222 HB2 0.10 -0.02 -0.01 -0.04 3.95 3.98 1uznA1 SER 222 HB3 0.12 0.14 0.08 -0.04 3.93 4.22 1uznA1 PHE 223 H 0.24 0.33 -0.30 -0.55 8.34 8.04 1uznA1 PHE 223 HA 0.06 0.00 0.39 -0.75 4.62 4.32 1uznA1 PHE 223 HB2 0.04 -0.03 0.08 -0.04 3.15 3.21 1uznA1 PHE 223 HB3 0.03 0.11 0.18 -0.04 3.06 3.34 1uznA1 PHE 223 HD2 0.03 -0.02 -0.05 -0.04 7.28 7.21 1uznA1 PHE 223 HE2 0.03 -0.00 -0.13 -0.04 7.38 7.23 1uznA1 PHE 223 HZ 0.03 0.04 -0.11 -0.04 7.32 7.24 1uznA1 LEU 224 H 0.03 0.47 -0.17 -0.55 8.37 8.15 1uznA1 LEU 224 HA -0.46 0.03 0.29 -0.75 4.35 3.46 1uznA1 LEU 224 HB2 -0.03 0.02 0.05 -0.04 1.64 1.64 1uznA1 LEU 224 HB3 -0.10 -0.01 -0.05 -0.04 1.64 1.44 1uznA1 LEU 224 HG 0.09 0.05 -0.04 -0.04 1.64 1.70 1uznA1 LEU 224 HD13 0.03 -0.04 -0.19 -0.04 0.93 0.68 1uznA1 LEU 224 HD23 -0.12 -0.00 -0.08 -0.04 0.89 0.64 1uznA1 ALA 225 H -0.02 0.40 -0.40 -0.55 8.40 7.83 1uznA1 ALA 225 HA -0.06 0.09 0.64 -0.75 4.34 4.25 1uznA1 ALA 225 HB3 -0.08 -0.04 0.02 -0.04 1.41 1.27 1uznA1 SER 226 H -0.06 0.40 -0.42 -0.55 8.46 7.83 1uznA1 SER 226 HA 0.11 0.15 0.67 -0.75 4.49 4.67 1uznA1 SER 226 HB2 0.14 -0.11 0.17 -0.04 3.95 4.11 1uznA1 SER 226 HB3 0.16 0.18 0.10 -0.04 3.93 4.33 1uznA1 GLU 227 H 0.05 0.17 0.15 -0.55 8.60 8.42 1uznA1 GLU 227 HA 0.04 0.17 0.49 -0.75 4.29 4.24 1uznA1 GLU 227 HB2 0.04 0.03 0.03 -0.04 2.09 2.15 1uznA1 GLU 227 HB3 0.03 -0.00 0.08 -0.04 1.99 2.06 1uznA1 GLU 227 HG2 -0.07 -0.09 0.07 -0.04 2.34 2.21 1uznA1 GLU 227 HG3 -0.05 0.33 0.00 -0.04 2.34 2.58 1uznA1 ASP 228 H 0.05 0.07 -0.26 -0.55 8.40 7.72 1uznA1 ASP 228 HA 0.08 0.14 0.54 -0.75 4.63 4.64 1uznA1 ASP 228 HB2 0.22 0.02 0.02 -0.04 2.71 2.93 1uznA1 ASP 228 HB3 0.35 -0.02 0.04 -0.04 2.70 3.03 1uznA1 ALA 229 H -0.10 0.39 -0.52 -0.55 8.40 7.61 1uznA1 ALA 229 HA -0.22 0.07 0.55 -0.75 4.34 3.99 1uznA1 ALA 229 HB3 -0.47 0.09 0.02 -0.04 1.41 1.00 1uznA1 SER 230 H 0.01 0.24 -0.35 -0.55 8.46 7.81 1uznA1 SER 230 HA -0.01 0.11 0.20 -0.75 4.49 4.04 1uznA1 SER 230 HB2 0.06 0.00 0.02 -0.04 3.95 3.99 1uznA1 SER 230 HB3 0.05 0.08 0.11 -0.04 3.93 4.13 1uznA1 TYR 231 H 0.15 0.09 -0.28 -0.55 8.29 7.71 1uznA1 TYR 231 HA -0.01 0.22 0.77 -0.75 4.56 4.79 1uznA1 TYR 231 HB2 0.01 -0.01 0.01 -0.04 3.06 3.03 1uznA1 TYR 231 HB3 0.02 -0.02 0.02 -0.04 2.98 2.96 1uznA1 TYR 231 HD2 0.01 0.04 0.01 -0.04 7.15 7.17 1uznA1 TYR 231 HE2 0.01 -0.01 0.00 -0.04 6.85 6.81 1uznA1 ILE 232 H -0.00 0.60 -0.27 -0.55 8.25 8.03 1uznA1 ILE 232 HA -0.05 0.07 0.82 -0.75 4.18 4.27 1uznA1 ILE 232 HB -0.04 0.17 0.13 -0.04 1.89 2.11 1uznA1 ILE 232 HG12 0.08 0.01 -0.10 -0.04 1.49 1.43 1uznA1 ILE 232 HG13 0.07 -0.01 -0.17 -0.04 1.21 1.06 1uznA1 ILE 232 HG23 0.02 -0.05 -0.11 -0.04 0.93 0.75 1uznA1 ILE 232 HD13 0.19 -0.02 -0.06 -0.04 0.88 0.96 1uznA1 SER 233 H -0.09 0.29 0.07 -0.55 8.46 8.18 1uznA1 SER 233 HA -0.05 0.05 0.54 -0.75 4.49 4.29 1uznA1 SER 233 HB2 -0.09 0.14 -0.22 -0.04 3.95 3.74 1uznA1 SER 233 HB3 -0.09 0.00 0.02 -0.04 3.93 3.82 1uznA1 GLY 234 H -0.01 0.63 0.29 -0.55 8.43 8.79 1uznA1 GLY 234 HA2 -0.01 0.08 0.33 -0.51 4.01 3.90 1uznA1 GLY 234 HA3 -0.02 0.07 0.53 -0.51 4.01 4.08 1uznA1 ALA 235 H -0.00 0.05 -0.18 -0.55 8.40 7.73 1uznA1 ALA 235 HA 0.00 0.15 0.63 -0.75 4.34 4.36 1uznA1 ALA 235 HB3 0.02 0.02 -0.08 -0.04 1.41 1.32 1uznA1 VAL 236 H 0.01 0.23 0.15 -0.55 8.24 8.08 1uznA1 VAL 236 HA 0.02 0.22 0.87 -0.75 4.13 4.48 1uznA1 VAL 236 HB 0.00 0.01 0.15 -0.04 2.12 2.24 1uznA1 VAL 236 HG13 0.00 -0.03 -0.21 -0.04 0.97 0.69 1uznA1 VAL 236 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.83 1uznA1 ILE 237 H 0.03 0.78 0.23 -0.55 8.25 8.74 1uznA1 ILE 237 HA 0.03 0.24 0.93 -0.75 4.18 4.63 1uznA1 ILE 237 HB 0.06 -0.04 0.11 -0.04 1.89 1.98 1uznA1 ILE 237 HG12 0.06 0.05 -0.14 -0.04 1.49 1.43 1uznA1 ILE 237 HG13 0.06 -0.06 -0.30 -0.04 1.21 0.86 1uznA1 ILE 237 HG23 0.05 -0.00 -0.15 -0.04 0.93 0.78 1uznA1 ILE 237 HD13 0.15 0.01 -0.10 -0.04 0.88 0.90 1uznA1 PRO 238 HA -0.01 0.18 0.56 -0.51 4.44 4.67 1uznA1 PRO 238 HB2 -0.04 -0.16 -0.05 -0.04 2.28 1.99 1uznA1 PRO 238 HB3 -0.03 0.06 -0.01 -0.04 2.02 2.01 1uznA1 PRO 238 HG2 -0.02 -0.03 0.10 -0.04 2.03 2.04 1uznA1 PRO 238 HG3 -0.01 0.10 0.03 -0.04 2.03 2.10 1uznA1 PRO 238 HD2 0.01 0.11 0.24 -0.04 3.68 3.99 1uznA1 PRO 238 HD3 0.00 0.39 0.18 -0.04 3.65 4.18 1uznA1 VAL 239 H -0.01 0.49 -0.09 -0.55 8.24 8.07 1uznA1 VAL 239 HA -0.01 0.17 0.73 -0.75 4.13 4.27 1uznA1 VAL 239 HB 0.01 -0.09 0.09 -0.04 2.12 2.09 1uznA1 VAL 239 HG13 0.01 0.01 -0.14 -0.04 0.97 0.81 1uznA1 VAL 239 HG23 0.02 0.06 -0.22 -0.04 0.95 0.77 1uznA1 ASP 240 H -0.03 0.14 -0.02 -0.55 8.40 7.94 1uznA1 ASP 240 HA -0.03 0.15 0.85 -0.75 4.63 4.85 1uznA1 ASP 240 HB2 -0.13 0.03 0.19 -0.04 2.71 2.77 1uznA1 ASP 240 HB3 -0.08 0.10 -0.24 -0.04 2.70 2.44 1uznA1 GLY 241 H -0.02 0.13 0.09 -0.55 8.43 8.08 1uznA1 GLY 241 HA2 -0.02 0.13 0.33 -0.51 4.01 3.94 1uznA1 GLY 241 HA3 -0.02 0.12 0.38 -0.51 4.01 3.99 1uznA1 GLY 242 H -0.05 -0.09 -0.35 -0.55 8.43 7.40 1uznA1 GLY 242 HA2 -0.05 0.02 0.26 -0.51 4.01 3.73 1uznA1 GLY 242 HA3 -0.04 0.23 0.67 -0.51 4.01 4.36 1uznA1 MET 243 H -0.13 0.29 -0.16 -0.55 8.47 7.91 1uznA1 MET 243 HA -0.20 0.35 0.38 -0.75 4.52 4.30 1uznA1 MET 243 HB2 -0.17 0.06 0.17 -0.04 2.15 2.16 1uznA1 MET 243 HB3 -0.37 -0.22 0.13 -0.04 2.03 1.53 1uznA1 MET 243 HG2 -1.72 -0.01 -0.22 -0.04 2.63 0.63 1uznA1 MET 243 HG3 -0.50 0.32 0.02 -0.04 2.56 2.36 1uznA1 MET 243 HE3 -0.41 -0.03 -0.06 -0.04 2.10 1.56 1uznA1 GLY 244 H -0.28 -0.10 -0.25 -0.55 8.43 7.25 1uznA1 GLY 244 HA2 -0.85 0.16 0.23 -0.51 4.01 3.04 1uznA1 GLY 244 HA3 -0.27 -0.11 0.21 -0.51 4.01 3.33 1uznA1 MET 245 H -0.11 0.30 -0.37 -0.55 8.47 7.74 1uznA1 MET 245 HA 0.00 -0.04 0.32 -0.75 4.52 4.05 1uznA1 MET 245 HB2 0.02 0.09 0.09 -0.04 2.15 2.31 1uznA1 MET 245 HB3 0.03 -0.01 0.01 -0.04 2.03 2.02 1uznA1 MET 245 HG2 -0.01 -0.05 0.03 -0.04 2.63 2.57 1uznA1 MET 245 HG3 -0.04 0.03 0.06 -0.04 2.56 2.57 1uznA1 MET 245 HE3 0.01 0.07 0.06 -0.04 2.10 2.20 1uznA1 GLY 246 H 0.06 0.20 0.24 -0.55 8.43 8.39 1uznA1 GLY 246 HA2 0.11 -0.01 0.28 -0.51 4.01 3.88 1uznA1 GLY 246 HA3 0.14 0.17 0.63 -0.51 4.01 4.44 1uznA1 HIS 247 H 0.15 0.33 0.07 -0.55 8.41 8.41 1uznA1 HIS 247 HA 0.04 0.19 0.56 -0.75 4.63 4.66 1uznA1 HIS 247 HB2 0.03 0.04 -0.21 -0.04 3.26 3.08 1uznA1 HIS 247 HB3 0.03 -0.00 0.03 -0.04 3.20 3.21 1uznA1 HIS 247 HD2 0.02 0.03 0.04 -0.04 6.97 7.01 1uznA1 HIS 247 HE1 0.01 -0.01 0.02 -0.04 7.75 7.72