============================================================================= 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 12 1.000 -17.386 24.415 1.434 -99.200 -91.000 PHE 16 1.000 -13.793 6.582 1.017 -99.200 -91.000 TYR 20 0.840 -14.027 2.016 5.065 -99.200 -91.000 PHE 23 1.000 -10.542 -7.391 9.974 -99.200 -91.000 TYR 60 0.840 -6.349 4.501 -11.125 -99.200 -91.000 PHE 64 1.000 -8.671 5.060 -1.083 -99.200 -91.000 HIS 76 0.900 0.368 8.843 1.047 -99.200 -91.000 PHE 82 1.000 -12.189 -0.916 -6.610 -99.200 -91.000 TYR 90 0.840 -10.676 -8.856 3.522 -99.200 -91.000 HIS 93 0.900 2.445 -11.425 6.688 -99.200 -91.000 TRP 94 1.040 3.976 -5.732 1.386 -99.200 -91.000 TRP6 94 1.020 4.163 -3.386 1.221 -99.200 -91.000 TYR 119 0.840 17.383 10.653 -6.117 -99.200 -91.000 PHE 122 1.000 13.018 1.935 -4.122 -99.200 -91.000 PHE 129 1.000 17.513 -5.948 -4.897 -99.200 -91.000 PHE 146 1.000 5.633 -2.808 -3.997 -99.200 -91.000 TYR 159 0.840 13.440 -11.979 -8.130 -99.200 -91.000 TYR 164 0.840 16.374 -11.330 -3.472 -99.200 -91.000 PHE 188 1.000 20.135 0.123 -6.611 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yujA14 GLY 1 HA2 0.00 -0.04 0.13 -0.51 4.01 3.59 2yujA14 GLY 1 HA3 0.00 -0.01 0.21 -0.51 4.01 3.69 2yujA14 SER 2 H 0.00 0.05 0.02 -0.55 8.46 7.98 2yujA14 SER 2 HA 0.00 0.18 0.77 -0.75 4.49 4.68 2yujA14 SER 2 HB2 0.00 0.02 -0.18 -0.04 3.95 3.76 2yujA14 SER 2 HB3 0.00 -0.11 0.04 -0.04 3.93 3.82 2yujA14 SER 3 H 0.00 0.08 0.11 -0.55 8.46 8.10 2yujA14 SER 3 HA 0.00 -0.06 0.41 -0.75 4.49 4.09 2yujA14 SER 3 HB2 0.00 0.25 0.04 -0.04 3.95 4.20 2yujA14 SER 3 HB3 0.00 -0.02 0.06 -0.04 3.93 3.93 2yujA14 GLY 4 H 0.00 0.09 0.02 -0.55 8.43 8.00 2yujA14 GLY 4 HA2 0.00 -0.05 0.35 -0.51 4.01 3.80 2yujA14 GLY 4 HA3 0.00 0.21 0.53 -0.51 4.01 4.24 2yujA14 SER 5 H 0.00 0.10 0.13 -0.55 8.46 8.14 2yujA14 SER 5 HA 0.00 0.10 0.53 -0.75 4.49 4.37 2yujA14 SER 5 HB2 0.00 0.07 0.03 -0.04 3.95 4.00 2yujA14 SER 5 HB3 0.00 -0.03 0.11 -0.04 3.93 3.97 2yujA14 SER 6 H 0.00 -0.04 -0.03 -0.55 8.46 7.85 2yujA14 SER 6 HA 0.00 -0.04 0.37 -0.75 4.49 4.07 2yujA14 SER 6 HB2 0.00 0.27 0.02 -0.04 3.95 4.20 2yujA14 SER 6 HB3 0.00 -0.03 -0.01 -0.04 3.93 3.85 2yujA14 GLY 7 H 0.00 0.21 0.16 -0.55 8.43 8.26 2yujA14 GLY 7 HA2 0.01 0.05 0.35 -0.51 4.01 3.90 2yujA14 GLY 7 HA3 0.00 0.11 0.38 -0.51 4.01 3.99 2yujA14 ILE 8 H 0.01 0.10 0.14 -0.55 8.25 7.95 2yujA14 ILE 8 HA 0.01 0.11 0.45 -0.75 4.18 4.00 2yujA14 ILE 8 HB 0.02 0.13 0.03 -0.04 1.89 2.03 2yujA14 ILE 8 HG12 0.01 -0.01 0.08 -0.04 1.49 1.53 2yujA14 ILE 8 HG13 0.01 -0.10 0.03 -0.04 1.21 1.10 2yujA14 ILE 8 HG23 0.01 -0.01 0.05 -0.04 0.93 0.94 2yujA14 ILE 8 HD13 0.02 0.00 -0.12 -0.04 0.88 0.74 2yujA14 PRO 9 HA 0.01 0.06 0.43 -0.51 4.44 4.43 2yujA14 PRO 9 HB2 0.03 0.03 0.23 -0.04 2.28 2.53 2yujA14 PRO 9 HB3 0.02 -0.00 0.14 -0.04 2.02 2.14 2yujA14 PRO 9 HG2 0.04 0.09 0.09 -0.04 2.03 2.21 2yujA14 PRO 9 HG3 0.03 -0.00 0.11 -0.04 2.03 2.12 2yujA14 PRO 9 HD2 0.02 0.07 0.17 -0.04 3.68 3.91 2yujA14 PRO 9 HD3 0.02 0.11 0.21 -0.04 3.65 3.95 2yujA14 ARG 10 H 0.00 0.58 -0.13 -0.55 8.46 8.35 2yujA14 ARG 10 HA -0.01 -0.01 0.27 -0.75 4.34 3.84 2yujA14 ARG 10 HB2 -0.06 0.17 -0.07 -0.04 1.90 1.91 2yujA14 ARG 10 HB3 -0.04 -0.07 0.19 -0.04 1.80 1.83 2yujA14 ARG 10 HG2 -0.02 0.01 0.03 -0.04 1.67 1.66 2yujA14 ARG 10 HG3 -0.02 -0.05 -0.24 -0.04 1.67 1.32 2yujA14 ARG 10 HD2 -0.06 0.03 -0.04 -0.04 3.22 3.11 2yujA14 ARG 10 HD3 -0.04 0.01 0.01 -0.04 3.22 3.16 2yujA14 VAL 11 H -0.03 0.15 0.19 -0.55 8.24 8.00 2yujA14 VAL 11 HA 0.08 0.25 0.84 -0.75 4.13 4.55 2yujA14 VAL 11 HB 0.07 -0.10 0.13 -0.04 2.12 2.17 2yujA14 VAL 11 HG13 0.04 0.01 -0.21 -0.04 0.97 0.77 2yujA14 VAL 11 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.90 2yujA14 PHE 12 H 0.20 0.16 0.08 -0.55 8.34 8.23 2yujA14 PHE 12 HA 0.01 0.24 0.81 -0.75 4.62 4.93 2yujA14 PHE 12 HB2 0.01 -0.02 0.12 -0.04 3.15 3.21 2yujA14 PHE 12 HB3 0.01 0.01 0.23 -0.04 3.06 3.27 2yujA14 PHE 12 HD2 0.01 -0.01 -0.04 -0.04 7.28 7.20 2yujA14 PHE 12 HE2 0.01 0.00 -0.03 -0.04 7.38 7.32 2yujA14 PHE 12 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.25 2yujA14 GLN 13 H 0.04 0.12 -0.47 -0.55 8.47 7.62 2yujA14 GLN 13 HA 0.07 0.20 0.95 -0.75 4.36 4.83 2yujA14 GLN 13 HB2 0.05 -0.12 0.05 -0.04 2.15 2.09 2yujA14 GLN 13 HB3 0.04 0.04 0.10 -0.04 2.02 2.15 2yujA14 GLN 13 HG2 0.04 0.08 0.01 -0.04 2.40 2.49 2yujA14 GLN 13 HG3 0.05 0.00 -0.03 -0.04 2.39 2.37 2yujA14 GLN 13 HE21 0.02 0.05 -0.02 -0.04 6.97 6.98 2yujA14 GLN 13 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 2yujA14 ASN 14 H 0.06 0.27 0.10 -0.55 8.53 8.42 2yujA14 ASN 14 HA 0.05 0.15 0.61 -0.75 4.76 4.82 2yujA14 ASN 14 HB2 -0.00 -0.05 -0.33 -0.04 2.88 2.45 2yujA14 ASN 14 HB3 0.03 0.02 0.00 -0.04 2.79 2.80 2yujA14 ASN 14 HD21 -0.03 -0.04 -0.05 -0.04 7.03 6.86 2yujA14 ASN 14 HD22 -0.01 0.02 -0.04 -0.04 7.74 7.67 2yujA14 ARG 15 H 0.07 0.15 0.14 -0.55 8.46 8.27 2yujA14 ARG 15 HA 0.12 0.07 0.40 -0.75 4.34 4.17 2yujA14 ARG 15 HB2 0.08 0.20 -0.05 -0.04 1.90 2.09 2yujA14 ARG 15 HB3 0.10 -0.03 0.14 -0.04 1.80 1.97 2yujA14 ARG 15 HG2 0.06 0.07 0.04 -0.04 1.67 1.80 2yujA14 ARG 15 HG3 0.06 -0.10 -0.23 -0.04 1.67 1.37 2yujA14 ARG 15 HD2 0.06 -0.02 -0.08 -0.04 3.22 3.14 2yujA14 ARG 15 HD3 0.06 0.01 -0.06 -0.04 3.22 3.19 2yujA14 PHE 16 H 0.26 0.13 0.20 -0.55 8.34 8.38 2yujA14 PHE 16 HA 0.08 0.17 0.84 -0.75 4.62 4.96 2yujA14 PHE 16 HB2 0.20 0.02 0.02 -0.04 3.15 3.34 2yujA14 PHE 16 HB3 0.27 -0.11 0.08 -0.04 3.06 3.26 2yujA14 PHE 16 HD2 0.15 0.04 -0.14 -0.04 7.28 7.28 2yujA14 PHE 16 HE2 0.04 -0.02 -0.11 -0.04 7.38 7.25 2yujA14 PHE 16 HZ 0.29 -0.07 -0.12 -0.04 7.32 7.38 2yujA14 SER 17 H -0.37 0.19 0.08 -0.55 8.46 7.82 2yujA14 SER 17 HA -0.15 0.23 0.67 -0.75 4.49 4.48 2yujA14 SER 17 HB2 -0.07 -0.05 0.00 -0.04 3.95 3.79 2yujA14 SER 17 HB3 -0.02 0.09 -0.20 -0.04 3.93 3.77 2yujA14 THR 18 H -0.30 0.30 0.22 -0.55 8.28 7.95 2yujA14 THR 18 HA -0.27 0.07 0.42 -0.75 4.39 3.85 2yujA14 THR 18 HB -0.41 0.25 0.06 -0.04 4.32 4.18 2yujA14 THR 18 HG23 -0.95 -0.02 -0.21 -0.04 1.22 -0.01 2yujA14 GLN 19 H -0.29 0.17 0.12 -0.55 8.47 7.92 2yujA14 GLN 19 HA -0.19 0.39 0.79 -0.75 4.36 4.60 2yujA14 GLN 19 HB2 -0.15 -0.01 0.10 -0.04 2.15 2.04 2yujA14 GLN 19 HB3 -0.12 -0.00 -0.11 -0.04 2.02 1.75 2yujA14 GLN 19 HG2 -0.10 -0.02 -0.45 -0.04 2.40 1.79 2yujA14 GLN 19 HG3 -0.12 -0.04 -0.26 -0.04 2.39 1.93 2yujA14 GLN 19 HE21 -0.07 0.07 -0.23 -0.04 6.97 6.70 2yujA14 GLN 19 HE22 -0.06 0.02 -0.06 -0.04 7.69 7.55 2yujA14 TYR 20 H -0.07 0.46 0.26 -0.55 8.29 8.39 2yujA14 TYR 20 HA -0.08 0.17 0.89 -0.75 4.56 4.79 2yujA14 TYR 20 HB2 -0.11 0.05 -0.01 -0.04 3.06 2.96 2yujA14 TYR 20 HB3 -0.09 0.02 -0.11 -0.04 2.98 2.76 2yujA14 TYR 20 HD2 -0.07 0.02 -0.05 -0.04 7.15 7.01 2yujA14 TYR 20 HE2 0.10 -0.01 -0.07 -0.04 6.85 6.83 2yujA14 ARG 21 H 0.12 0.13 0.01 -0.55 8.46 8.17 2yujA14 ARG 21 HA -0.17 0.28 0.25 -0.75 4.34 3.95 2yujA14 ARG 21 HB2 0.13 0.02 0.13 -0.04 1.90 2.15 2yujA14 ARG 21 HB3 -0.31 -0.05 -0.06 -0.04 1.80 1.33 2yujA14 ARG 21 HG2 -0.04 0.14 -0.12 -0.04 1.67 1.61 2yujA14 ARG 21 HG3 0.03 -0.09 -0.02 -0.04 1.67 1.55 2yujA14 ARG 21 HD2 0.10 0.11 0.11 -0.04 3.22 3.50 2yujA14 ARG 21 HD3 0.26 -0.05 0.06 -0.04 3.22 3.44 2yujA14 CYS 22 H -0.35 0.58 0.28 -0.55 8.50 8.45 2yujA14 CYS 22 HA -0.21 0.35 0.86 -0.75 4.58 4.83 2yujA14 CYS 22 HB2 -0.16 -0.02 -0.04 -0.04 2.97 2.71 2yujA14 CYS 22 HB3 -0.15 0.01 -0.03 -0.04 2.97 2.75 2yujA14 PHE 23 H -0.06 0.45 0.39 -0.55 8.34 8.56 2yujA14 PHE 23 HA -0.02 0.14 0.83 -0.75 4.62 4.82 2yujA14 PHE 23 HB2 -0.27 0.04 -0.12 -0.04 3.15 2.77 2yujA14 PHE 23 HB3 0.04 -0.08 0.11 -0.04 3.06 3.10 2yujA14 PHE 23 HD2 -0.17 0.02 -0.12 -0.04 7.28 6.97 2yujA14 PHE 23 HE2 -0.07 0.04 -0.11 -0.04 7.38 7.21 2yujA14 PHE 23 HZ -0.04 0.06 -0.05 -0.04 7.32 7.25 2yujA14 SER 24 H 0.30 0.15 0.16 -0.55 8.46 8.52 2yujA14 SER 24 HA 0.14 0.39 0.95 -0.75 4.49 5.22 2yujA14 SER 24 HB2 0.13 0.07 0.08 -0.04 3.95 4.19 2yujA14 SER 24 HB3 0.12 -0.10 0.04 -0.04 3.93 3.95 2yujA14 VAL 25 H 0.09 0.30 0.17 -0.55 8.24 8.26 2yujA14 VAL 25 HA -0.12 0.07 0.36 -0.75 4.13 3.69 2yujA14 VAL 25 HB -0.06 0.05 0.04 -0.04 2.12 2.11 2yujA14 VAL 25 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.86 2yujA14 VAL 25 HG23 0.03 -0.02 0.04 -0.04 0.95 0.96 2yujA14 SER 26 H 0.05 -0.03 -0.37 -0.55 8.46 7.56 2yujA14 SER 26 HA -0.01 0.26 0.41 -0.75 4.49 4.40 2yujA14 SER 26 HB2 0.04 -0.10 0.07 -0.04 3.95 3.91 2yujA14 SER 26 HB3 0.04 0.03 -0.14 -0.04 3.93 3.82 2yujA14 MET 27 H 0.07 0.26 -0.49 -0.55 8.47 7.77 2yujA14 MET 27 HA 0.01 0.08 0.29 -0.75 4.52 4.15 2yujA14 MET 27 HB2 0.18 0.09 0.02 -0.04 2.15 2.39 2yujA14 MET 27 HB3 0.01 -0.02 -0.01 -0.04 2.03 1.97 2yujA14 MET 27 HG2 0.08 -0.08 -0.04 -0.04 2.63 2.54 2yujA14 MET 27 HG3 0.15 -0.14 0.07 -0.04 2.56 2.60 2yujA14 MET 27 HE3 -0.15 -0.00 -0.02 -0.04 2.10 1.88 2yujA14 LEU 28 H -0.11 0.19 -0.37 -0.55 8.37 7.53 2yujA14 LEU 28 HA -0.17 -0.06 0.34 -0.75 4.35 3.70 2yujA14 LEU 28 HB2 -0.58 -0.11 0.13 -0.04 1.64 1.03 2yujA14 LEU 28 HB3 -0.21 0.12 0.21 -0.04 1.64 1.72 2yujA14 LEU 28 HG -0.19 0.03 -0.08 -0.04 1.64 1.36 2yujA14 LEU 28 HD13 -0.62 -0.02 -0.03 -0.04 0.93 0.22 2yujA14 LEU 28 HD23 -0.16 -0.02 -0.02 -0.04 0.89 0.64 2yujA14 ALA 29 H -0.05 0.19 0.31 -0.55 8.40 8.31 2yujA14 ALA 29 HA -0.03 -0.04 0.42 -0.75 4.34 3.93 2yujA14 ALA 29 HB3 -0.04 -0.03 -0.06 -0.04 1.41 1.24 2yujA14 GLY 30 H -0.04 0.48 0.33 -0.55 8.43 8.65 2yujA14 GLY 30 HA2 -0.02 0.17 0.87 -0.51 4.01 4.53 2yujA14 GLY 30 HA3 -0.02 -0.07 0.29 -0.51 4.01 3.70 2yujA14 PRO 31 HA -0.01 0.05 0.51 -0.51 4.44 4.48 2yujA14 PRO 31 HB2 -0.01 -0.02 -0.02 -0.04 2.28 2.19 2yujA14 PRO 31 HB3 -0.00 0.02 0.10 -0.04 2.02 2.09 2yujA14 PRO 31 HG2 -0.01 -0.03 0.12 -0.04 2.03 2.07 2yujA14 PRO 31 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 2yujA14 PRO 31 HD2 -0.01 0.09 0.24 -0.04 3.68 3.95 2yujA14 PRO 31 HD3 -0.01 0.17 0.19 -0.04 3.65 3.96 2yujA14 ASN 32 H -0.01 0.15 -0.06 -0.55 8.53 8.06 2yujA14 ASN 32 HA -0.01 0.11 0.86 -0.75 4.76 4.97 2yujA14 ASN 32 HB2 -0.01 0.02 0.06 -0.04 2.88 2.91 2yujA14 ASN 32 HB3 -0.01 0.01 -0.04 -0.04 2.79 2.71 2yujA14 ASN 32 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.97 2yujA14 ASN 32 HD22 -0.01 0.00 -0.04 -0.04 7.74 7.66 2yujA14 ASP 33 H -0.02 0.13 0.02 -0.55 8.40 7.98 2yujA14 ASP 33 HA -0.02 0.14 0.60 -0.75 4.63 4.60 2yujA14 ASP 33 HB2 -0.04 0.18 -0.37 -0.04 2.71 2.43 2yujA14 ASP 33 HB3 -0.05 -0.16 0.07 -0.04 2.70 2.52 2yujA14 ARG 34 H -0.02 0.17 0.17 -0.55 8.46 8.23 2yujA14 ARG 34 HA -0.01 0.28 0.96 -0.75 4.34 4.82 2yujA14 ARG 34 HB2 -0.02 0.03 0.12 -0.04 1.90 1.99 2yujA14 ARG 34 HB3 -0.00 -0.26 0.11 -0.04 1.80 1.60 2yujA14 ARG 34 HG2 -0.02 0.08 -0.20 -0.04 1.67 1.49 2yujA14 ARG 34 HG3 -0.03 0.02 -0.02 -0.04 1.67 1.61 2yujA14 ARG 34 HD2 -0.00 -0.10 0.11 -0.04 3.22 3.19 2yujA14 ARG 34 HD3 -0.01 0.11 -0.01 -0.04 3.22 3.27 2yujA14 SER 35 H 0.01 0.23 0.14 -0.55 8.46 8.30 2yujA14 SER 35 HA 0.03 0.18 0.87 -0.75 4.49 4.82 2yujA14 SER 35 HB2 0.01 0.04 -0.09 -0.04 3.95 3.87 2yujA14 SER 35 HB3 0.02 0.06 0.13 -0.04 3.93 4.11 2yujA14 ASP 36 H 0.02 -0.03 0.03 -0.55 8.40 7.87 2yujA14 ASP 36 HA 0.03 0.33 1.00 -0.75 4.63 5.22 2yujA14 ASP 36 HB2 0.01 -0.04 0.02 -0.04 2.71 2.67 2yujA14 ASP 36 HB3 0.01 0.03 -0.01 -0.04 2.70 2.69 2yujA14 VAL 37 H 0.02 -0.04 0.08 -0.55 8.24 7.76 2yujA14 VAL 37 HA 0.02 0.15 0.36 -0.75 4.13 3.90 2yujA14 VAL 37 HB 0.01 0.12 -0.03 -0.04 2.12 2.18 2yujA14 VAL 37 HG13 -0.01 0.00 -0.05 -0.04 0.97 0.88 2yujA14 VAL 37 HG23 0.02 -0.05 -0.02 -0.04 0.95 0.86 2yujA14 GLU 38 H 0.08 -0.02 -0.27 -0.55 8.60 7.86 2yujA14 GLU 38 HA 0.31 -0.02 0.64 -0.75 4.29 4.47 2yujA14 GLU 38 HB2 0.12 0.05 -0.01 -0.04 2.09 2.21 2yujA14 GLU 38 HB3 0.23 0.03 0.07 -0.04 1.99 2.28 2yujA14 GLU 38 HG2 0.15 -0.09 0.10 -0.04 2.34 2.47 2yujA14 GLU 38 HG3 0.10 -0.09 0.01 -0.04 2.34 2.33 2yujA14 LYS 39 H 0.09 -0.12 -0.45 -0.55 8.42 7.39 2yujA14 LYS 39 HA 0.08 0.08 0.60 -0.75 4.32 4.33 2yujA14 LYS 39 HB2 0.04 -0.03 0.21 -0.04 1.87 2.05 2yujA14 LYS 39 HB3 0.05 0.02 0.12 -0.04 1.79 1.94 2yujA14 LYS 39 HG2 0.09 -0.08 0.04 -0.04 1.46 1.47 2yujA14 LYS 39 HG3 0.07 0.06 0.06 -0.04 1.46 1.60 2yujA14 LYS 39 HD2 0.06 -0.02 0.14 -0.04 1.69 1.83 2yujA14 LYS 39 HD3 0.10 0.26 0.20 -0.04 1.68 2.20 2yujA14 LYS 39 HE2 0.06 -0.12 0.03 -0.04 2.99 2.93 2yujA14 LYS 39 HE3 0.05 0.07 0.12 -0.04 2.99 3.19 2yujA14 GLY 40 H 0.00 0.45 -0.10 -0.55 8.43 8.24 2yujA14 GLY 40 HA2 -0.75 0.18 0.75 -0.51 4.01 3.67 2yujA14 GLY 40 HA3 -0.21 0.04 0.28 -0.51 4.01 3.61 2yujA14 GLY 41 H -0.46 0.29 0.01 -0.55 8.43 7.72 2yujA14 GLY 41 HA2 0.30 0.22 0.89 -0.51 4.01 4.92 2yujA14 GLY 41 HA3 0.15 -0.02 0.47 -0.51 4.01 4.10 2yujA14 LYS 42 H 0.00 0.26 -0.24 -0.55 8.42 7.89 2yujA14 LYS 42 HA 0.03 0.42 1.06 -0.75 4.32 5.07 2yujA14 LYS 42 HB2 -0.00 -0.11 -0.02 -0.04 1.87 1.70 2yujA14 LYS 42 HB3 0.00 -0.02 0.11 -0.04 1.79 1.84 2yujA14 LYS 42 HG2 -0.01 -0.12 -0.21 -0.04 1.46 1.07 2yujA14 LYS 42 HG3 0.01 -0.02 -0.05 -0.04 1.46 1.35 2yujA14 LYS 42 HD2 0.05 0.04 -0.15 -0.04 1.69 1.59 2yujA14 LYS 42 HD3 0.05 0.00 -0.10 -0.04 1.68 1.59 2yujA14 LYS 42 HE2 0.05 0.15 -0.05 -0.04 2.99 3.10 2yujA14 LYS 42 HE3 0.05 -0.05 -0.04 -0.04 2.99 2.91 2yujA14 ILE 43 H -0.01 0.30 0.31 -0.55 8.25 8.30 2yujA14 ILE 43 HA -0.02 0.19 0.88 -0.75 4.18 4.46 2yujA14 ILE 43 HB -0.03 0.15 0.13 -0.04 1.89 2.10 2yujA14 ILE 43 HG12 0.05 0.09 -0.38 -0.04 1.49 1.21 2yujA14 ILE 43 HG13 -0.03 -0.16 -0.22 -0.04 1.21 0.76 2yujA14 ILE 43 HG23 -0.04 0.01 -0.19 -0.04 0.93 0.68 2yujA14 ILE 43 HD13 0.01 0.01 -0.19 -0.04 0.88 0.67 2yujA14 ILE 44 H 0.01 0.57 0.16 -0.55 8.25 8.43 2yujA14 ILE 44 HA -0.13 0.23 1.09 -0.75 4.18 4.61 2yujA14 ILE 44 HB 0.15 -0.04 0.17 -0.04 1.89 2.13 2yujA14 ILE 44 HG12 -0.05 0.00 -0.09 -0.04 1.49 1.31 2yujA14 ILE 44 HG13 -0.03 -0.06 -0.63 -0.04 1.21 0.44 2yujA14 ILE 44 HG23 -0.00 0.02 -0.19 -0.04 0.93 0.72 2yujA14 ILE 44 HD13 -0.02 0.00 -0.12 -0.04 0.88 0.70 2yujA14 MET 45 H -0.22 0.33 0.16 -0.55 8.47 8.19 2yujA14 MET 45 HA -0.14 0.17 0.84 -0.75 4.52 4.63 2yujA14 MET 45 HB2 -0.12 0.02 0.03 -0.04 2.15 2.04 2yujA14 MET 45 HB3 -0.17 0.02 0.05 -0.04 2.03 1.88 2yujA14 MET 45 HG2 -0.15 -0.01 -0.20 -0.04 2.63 2.22 2yujA14 MET 45 HG3 -0.13 -0.02 -0.10 -0.04 2.56 2.27 2yujA14 MET 45 HE3 -0.59 -0.00 -0.09 -0.04 2.10 1.38 2yujA14 PRO 46 HA 0.02 0.23 0.31 -0.51 4.44 4.49 2yujA14 PRO 46 HB2 -0.01 -0.19 -0.09 -0.04 2.28 1.96 2yujA14 PRO 46 HB3 -0.04 0.31 -0.43 -0.04 2.02 1.82 2yujA14 PRO 46 HG2 -0.19 -0.07 0.02 -0.04 2.03 1.74 2yujA14 PRO 46 HG3 -0.27 -0.09 0.05 -0.04 2.03 1.69 2yujA14 PRO 46 HD2 -0.33 0.06 0.16 -0.04 3.68 3.52 2yujA14 PRO 46 HD3 -0.22 0.34 0.04 -0.04 3.65 3.78 2yujA14 PRO 47 HA 0.15 0.15 0.39 -0.51 4.44 4.61 2yujA14 PRO 47 HB2 0.04 -0.01 -0.01 -0.04 2.28 2.26 2yujA14 PRO 47 HB3 0.05 0.09 0.13 -0.04 2.02 2.24 2yujA14 PRO 47 HG2 0.04 0.03 0.06 -0.04 2.03 2.12 2yujA14 PRO 47 HG3 0.07 0.23 0.11 -0.04 2.03 2.40 2yujA14 PRO 47 HD2 0.04 0.09 0.16 -0.04 3.68 3.92 2yujA14 PRO 47 HD3 0.06 0.12 0.12 -0.04 3.65 3.90 2yujA14 SER 48 H 0.05 0.12 -0.54 -0.55 8.46 7.53 2yujA14 SER 48 HA 0.05 0.09 0.36 -0.75 4.49 4.24 2yujA14 SER 48 HB2 0.12 0.05 -0.06 -0.04 3.95 4.02 2yujA14 SER 48 HB3 0.07 0.05 0.04 -0.04 3.93 4.05 2yujA14 ALA 49 H 0.07 0.59 -0.34 -0.55 8.40 8.16 2yujA14 ALA 49 HA -0.11 0.05 0.39 -0.75 4.34 3.91 2yujA14 ALA 49 HB3 0.06 0.07 -0.04 -0.04 1.41 1.46 2yujA14 LEU 50 H 0.10 0.31 -0.33 -0.55 8.37 7.91 2yujA14 LEU 50 HA -0.20 0.10 0.45 -0.75 4.35 3.95 2yujA14 LEU 50 HB2 -0.51 -0.03 0.07 -0.04 1.64 1.13 2yujA14 LEU 50 HB3 -0.14 0.15 0.11 -0.04 1.64 1.72 2yujA14 LEU 50 HG -0.27 0.00 -0.07 -0.04 1.64 1.25 2yujA14 LEU 50 HD13 -0.92 -0.00 0.01 -0.04 0.93 -0.02 2yujA14 LEU 50 HD23 -0.36 0.00 0.01 -0.04 0.89 0.50 2yujA14 ASP 51 H -0.02 0.26 -0.24 -0.55 8.40 7.85 2yujA14 ASP 51 HA -0.04 0.15 0.63 -0.75 4.63 4.62 2yujA14 ASP 51 HB2 -0.00 0.04 0.09 -0.04 2.71 2.79 2yujA14 ASP 51 HB3 0.01 0.03 -0.03 -0.04 2.70 2.68 2yujA14 GLN 52 H -0.01 0.51 -0.05 -0.55 8.47 8.37 2yujA14 GLN 52 HA 0.04 0.09 0.50 -0.75 4.36 4.23 2yujA14 GLN 52 HB2 0.07 0.22 0.13 -0.04 2.15 2.53 2yujA14 GLN 52 HB3 -0.18 0.00 -0.04 -0.04 2.02 1.77 2yujA14 GLN 52 HG2 0.34 0.02 -0.09 -0.04 2.40 2.63 2yujA14 GLN 52 HG3 0.14 0.00 0.01 -0.04 2.39 2.50 2yujA14 GLN 52 HE21 0.29 0.06 -0.06 -0.04 6.97 7.22 2yujA14 GLN 52 HE22 0.21 -0.02 -0.05 -0.04 7.69 7.78 2yujA14 LEU 53 H -0.10 0.43 -0.22 -0.55 8.37 7.93 2yujA14 LEU 53 HA -0.07 0.01 0.33 -0.75 4.35 3.86 2yujA14 LEU 53 HB2 -0.03 0.09 0.12 -0.04 1.64 1.78 2yujA14 LEU 53 HB3 -0.01 0.06 -0.07 -0.04 1.64 1.58 2yujA14 LEU 53 HG -0.09 0.05 0.07 -0.04 1.64 1.64 2yujA14 LEU 53 HD13 0.23 -0.04 -0.08 -0.04 0.93 1.00 2yujA14 LEU 53 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 2yujA14 SER 54 H -0.03 0.14 -0.63 -0.55 8.46 7.39 2yujA14 SER 54 HA -0.01 0.22 0.61 -0.75 4.49 4.55 2yujA14 SER 54 HB2 -0.04 0.10 0.10 -0.04 3.95 4.07 2yujA14 SER 54 HB3 -0.02 -0.03 -0.03 -0.04 3.93 3.81 2yujA14 ARG 55 H -0.00 0.25 -0.23 -0.55 8.46 7.92 2yujA14 ARG 55 HA 0.01 0.06 0.49 -0.75 4.34 4.14 2yujA14 ARG 55 HB2 0.03 0.04 0.25 -0.04 1.90 2.17 2yujA14 ARG 55 HB3 0.03 -0.03 0.04 -0.04 1.80 1.80 2yujA14 ARG 55 HG2 0.01 -0.03 0.07 -0.04 1.67 1.67 2yujA14 ARG 55 HG3 0.01 0.15 0.07 -0.04 1.67 1.86 2yujA14 ARG 55 HD2 0.03 -0.05 -0.04 -0.04 3.22 3.12 2yujA14 ARG 55 HD3 0.03 -0.00 -0.00 -0.04 3.22 3.21 2yujA14 LEU 56 H 0.02 0.33 -0.47 -0.55 8.37 7.71 2yujA14 LEU 56 HA 0.04 0.15 0.67 -0.75 4.35 4.46 2yujA14 LEU 56 HB2 0.06 0.07 0.01 -0.04 1.64 1.74 2yujA14 LEU 56 HB3 0.08 -0.24 0.17 -0.04 1.64 1.61 2yujA14 LEU 56 HG 0.09 0.13 -0.08 -0.04 1.64 1.74 2yujA14 LEU 56 HD13 0.25 -0.07 -0.41 -0.04 0.93 0.67 2yujA14 LEU 56 HD23 0.11 0.05 -0.16 -0.04 0.89 0.85 2yujA14 ASN 57 H 0.01 0.30 -0.74 -0.55 8.53 7.56 2yujA14 ASN 57 HA 0.00 0.06 0.24 -0.75 4.76 4.31 2yujA14 ASN 57 HB2 0.00 -0.02 -0.24 -0.04 2.88 2.58 2yujA14 ASN 57 HB3 0.00 0.07 0.13 -0.04 2.79 2.96 2yujA14 ASN 57 HD21 -0.00 0.04 0.01 -0.04 7.03 7.03 2yujA14 ASN 57 HD22 -0.00 -0.05 0.02 -0.04 7.74 7.66 2yujA14 ILE 58 H 0.01 0.18 -0.37 -0.55 8.25 7.52 2yujA14 ILE 58 HA 0.01 0.10 0.82 -0.75 4.18 4.35 2yujA14 ILE 58 HB 0.00 0.14 0.15 -0.04 1.89 2.15 2yujA14 ILE 58 HG12 0.03 0.03 -0.05 -0.04 1.49 1.47 2yujA14 ILE 58 HG13 0.03 0.00 -0.28 -0.04 1.21 0.93 2yujA14 ILE 58 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.77 2yujA14 ILE 58 HD13 0.08 -0.06 0.02 -0.04 0.88 0.88 2yujA14 THR 59 H 0.01 0.18 0.13 -0.55 8.28 8.05 2yujA14 THR 59 HA 0.05 0.14 0.81 -0.75 4.39 4.63 2yujA14 THR 59 HB 0.02 -0.01 -0.06 -0.04 4.32 4.23 2yujA14 THR 59 HG23 0.02 0.05 -0.04 -0.04 1.22 1.21 2yujA14 TYR 60 H 0.17 0.05 0.08 -0.55 8.29 8.04 2yujA14 TYR 60 HA -0.02 -0.09 0.16 -0.75 4.56 3.85 2yujA14 TYR 60 HB2 -0.01 -0.02 0.12 -0.04 3.06 3.12 2yujA14 TYR 60 HB3 -0.00 0.05 -0.03 -0.04 2.98 2.96 2yujA14 TYR 60 HD2 0.01 0.04 -0.04 -0.04 7.15 7.12 2yujA14 TYR 60 HE2 0.05 0.05 -0.01 -0.04 6.85 6.90 2yujA14 PRO 61 HA -1.21 -0.00 0.35 -0.51 4.44 3.06 2yujA14 PRO 61 HB2 -0.30 -0.04 -0.05 -0.04 2.28 1.85 2yujA14 PRO 61 HB3 -0.27 0.05 0.07 -0.04 2.02 1.83 2yujA14 PRO 61 HG2 -0.12 -0.02 0.11 -0.04 2.03 1.96 2yujA14 PRO 61 HG3 -0.08 0.06 0.09 -0.04 2.03 2.06 2yujA14 PRO 61 HD2 -0.04 0.12 0.32 -0.04 3.68 4.04 2yujA14 PRO 61 HD3 -0.01 0.08 0.25 -0.04 3.65 3.92 2yujA14 MET 62 H -0.78 0.12 -0.01 -0.55 8.47 7.26 2yujA14 MET 62 HA -0.28 0.33 0.85 -0.75 4.52 4.66 2yujA14 MET 62 HB2 -0.13 -0.06 0.13 -0.04 2.15 2.05 2yujA14 MET 62 HB3 -0.29 -0.01 0.01 -0.04 2.03 1.70 2yujA14 MET 62 HG2 -0.06 0.15 -0.38 -0.04 2.63 2.30 2yujA14 MET 62 HG3 -0.07 -0.15 -0.67 -0.04 2.56 1.63 2yujA14 MET 62 HE3 0.05 0.02 -0.20 -0.04 2.10 1.93 2yujA14 LEU 63 H -0.24 0.30 -0.11 -0.55 8.37 7.77 2yujA14 LEU 63 HA -0.17 0.10 0.70 -0.75 4.35 4.23 2yujA14 LEU 63 HB2 -0.01 0.04 -0.06 -0.04 1.64 1.57 2yujA14 LEU 63 HB3 0.05 0.02 -0.22 -0.04 1.64 1.44 2yujA14 LEU 63 HG -0.17 -0.12 -0.20 -0.04 1.64 1.11 2yujA14 LEU 63 HD13 -0.06 0.02 -0.17 -0.04 0.93 0.69 2yujA14 LEU 63 HD23 -0.02 0.02 -0.29 -0.04 0.89 0.56 2yujA14 PHE 64 H 0.07 0.71 0.34 -0.55 8.34 8.91 2yujA14 PHE 64 HA 0.07 0.34 0.80 -0.75 4.62 5.08 2yujA14 PHE 64 HB2 0.04 0.05 0.08 -0.04 3.15 3.27 2yujA14 PHE 64 HB3 0.07 -0.08 -0.10 -0.04 3.06 2.91 2yujA14 PHE 64 HD2 0.13 -0.03 -0.28 -0.04 7.28 7.05 2yujA14 PHE 64 HE2 0.12 -0.04 -0.10 -0.04 7.38 7.31 2yujA14 PHE 64 HZ -0.09 0.01 -0.10 -0.04 7.32 7.11 2yujA14 LYS 65 H 0.13 0.54 0.29 -0.55 8.42 8.84 2yujA14 LYS 65 HA -0.57 0.06 0.71 -0.75 4.32 3.76 2yujA14 LYS 65 HB2 -0.11 0.04 0.03 -0.04 1.87 1.79 2yujA14 LYS 65 HB3 -0.04 -0.03 0.22 -0.04 1.79 1.91 2yujA14 LYS 65 HG2 -0.19 -0.03 -0.31 -0.04 1.46 0.89 2yujA14 LYS 65 HG3 -0.55 -0.01 -0.10 -0.04 1.46 0.76 2yujA14 LYS 65 HD2 0.08 0.02 -0.04 -0.04 1.69 1.71 2yujA14 LYS 65 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 2yujA14 LYS 65 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 2yujA14 LYS 65 HE3 0.01 -0.00 -0.11 -0.04 2.99 2.85 2yujA14 LEU 66 H -0.13 0.27 -0.05 -0.55 8.37 7.91 2yujA14 LEU 66 HA -0.04 0.42 0.52 -0.75 4.35 4.49 2yujA14 LEU 66 HB2 -0.05 0.08 0.18 -0.04 1.64 1.80 2yujA14 LEU 66 HB3 -0.05 -0.04 0.03 -0.04 1.64 1.54 2yujA14 LEU 66 HG 0.01 0.01 -0.04 -0.04 1.64 1.58 2yujA14 LEU 66 HD13 -0.05 0.01 -0.07 -0.04 0.93 0.77 2yujA14 LEU 66 HD23 -0.02 -0.02 -0.20 -0.04 0.89 0.61 2yujA14 THR 67 H -0.06 0.56 0.18 -0.55 8.28 8.41 2yujA14 THR 67 HA -0.04 0.22 0.67 -0.75 4.39 4.49 2yujA14 THR 67 HB -0.03 -0.07 0.19 -0.04 4.32 4.36 2yujA14 THR 67 HG23 -0.02 0.01 -0.10 -0.04 1.22 1.08 2yujA14 ASN 68 H -0.03 0.68 0.28 -0.55 8.53 8.91 2yujA14 ASN 68 HA -0.04 0.03 0.57 -0.75 4.76 4.56 2yujA14 ASN 68 HB2 -0.04 0.13 0.09 -0.04 2.88 3.02 2yujA14 ASN 68 HB3 -0.03 -0.22 0.17 -0.04 2.79 2.67 2yujA14 ASN 68 HD21 -0.04 0.12 0.04 -0.04 7.03 7.11 2yujA14 ASN 68 HD22 -0.05 0.05 -0.10 -0.04 7.74 7.60 2yujA14 LYS 69 H -0.04 0.23 0.19 -0.55 8.42 8.25 2yujA14 LYS 69 HA -0.02 0.16 0.75 -0.75 4.32 4.45 2yujA14 LYS 69 HB2 -0.04 0.02 0.17 -0.04 1.87 1.98 2yujA14 LYS 69 HB3 -0.03 0.02 0.24 -0.04 1.79 1.98 2yujA14 LYS 69 HG2 -0.02 0.03 -0.08 -0.04 1.46 1.35 2yujA14 LYS 69 HG3 -0.03 0.04 0.01 -0.04 1.46 1.43 2yujA14 LYS 69 HD2 -0.03 -0.01 0.04 -0.04 1.69 1.66 2yujA14 LYS 69 HD3 -0.02 0.00 0.01 -0.04 1.68 1.63 2yujA14 LYS 69 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 2yujA14 LYS 69 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2yujA14 ASN 70 H -0.03 -0.00 -0.50 -0.55 8.53 7.46 2yujA14 ASN 70 HA -0.02 0.24 0.94 -0.75 4.76 5.17 2yujA14 ASN 70 HB2 -0.03 -0.08 -0.01 -0.04 2.88 2.71 2yujA14 ASN 70 HB3 -0.02 0.12 -0.04 -0.04 2.79 2.80 2yujA14 ASN 70 HD21 -0.04 -0.04 -0.02 -0.04 7.03 6.89 2yujA14 ASN 70 HD22 -0.03 -0.02 0.01 -0.04 7.74 7.66 2yujA14 SER 71 H -0.02 -0.09 0.05 -0.55 8.46 7.86 2yujA14 SER 71 HA -0.01 0.18 0.57 -0.75 4.49 4.48 2yujA14 SER 71 HB2 -0.01 0.09 -0.17 -0.04 3.95 3.82 2yujA14 SER 71 HB3 -0.01 0.02 0.00 -0.04 3.93 3.91 2yujA14 ASP 72 H -0.01 0.05 0.06 -0.55 8.40 7.95 2yujA14 ASP 72 HA -0.01 0.09 0.35 -0.75 4.63 4.31 2yujA14 ASP 72 HB2 -0.00 0.13 -0.36 -0.04 2.71 2.44 2yujA14 ASP 72 HB3 0.00 -0.00 0.25 -0.04 2.70 2.91 2yujA14 ARG 73 H -0.01 -0.12 -0.11 -0.55 8.46 7.66 2yujA14 ARG 73 HA 0.01 0.20 0.62 -0.75 4.34 4.41 2yujA14 ARG 73 HB2 -0.02 -0.15 0.12 -0.04 1.90 1.81 2yujA14 ARG 73 HB3 -0.00 0.08 0.05 -0.04 1.80 1.89 2yujA14 ARG 73 HG2 -0.01 -0.09 -0.21 -0.04 1.67 1.33 2yujA14 ARG 73 HG3 -0.01 0.09 0.04 -0.04 1.67 1.74 2yujA14 ARG 73 HD2 0.00 0.29 0.19 -0.04 3.22 3.67 2yujA14 ARG 73 HD3 0.01 -0.01 0.06 -0.04 3.22 3.25 2yujA14 MET 74 H 0.02 0.30 0.19 -0.55 8.47 8.44 2yujA14 MET 74 HA -0.02 0.23 0.74 -0.75 4.52 4.72 2yujA14 MET 74 HB2 0.02 0.07 -0.24 -0.04 2.15 1.96 2yujA14 MET 74 HB3 0.05 0.05 -0.00 -0.04 2.03 2.09 2yujA14 MET 74 HG2 0.12 -0.06 -0.30 -0.04 2.63 2.35 2yujA14 MET 74 HG3 -0.05 -0.06 -0.17 -0.04 2.56 2.24 2yujA14 MET 74 HE3 0.21 -0.01 -0.09 -0.04 2.10 2.17 2yujA14 THR 75 H -0.03 0.20 -0.08 -0.55 8.28 7.82 2yujA14 THR 75 HA 0.13 0.09 0.47 -0.75 4.39 4.32 2yujA14 THR 75 HB 0.09 0.15 -0.12 -0.04 4.32 4.39 2yujA14 THR 75 HG23 -0.03 -0.00 -0.08 -0.04 1.22 1.07 2yujA14 HIS 76 H 0.29 0.15 -0.07 -0.55 8.41 8.24 2yujA14 HIS 76 HA 0.07 0.18 0.59 -0.75 4.63 4.71 2yujA14 HIS 76 HB2 0.06 0.02 0.05 -0.04 3.26 3.35 2yujA14 HIS 76 HB3 0.04 0.02 -0.15 -0.04 3.20 3.07 2yujA14 HIS 76 HD2 0.02 0.06 -0.31 -0.04 6.97 6.70 2yujA14 HIS 76 HE1 0.02 0.02 -0.08 -0.04 7.75 7.66 2yujA14 CYS 77 H 0.11 0.44 0.41 -0.55 8.50 8.91 2yujA14 CYS 77 HA 0.14 0.20 0.96 -0.75 4.58 5.13 2yujA14 CYS 77 HB2 0.06 0.05 -0.05 -0.04 2.97 2.98 2yujA14 CYS 77 HB3 0.05 0.05 -0.12 -0.04 2.97 2.90 2yujA14 GLY 78 H 0.09 0.39 0.28 -0.55 8.43 8.65 2yujA14 GLY 78 HA2 0.05 0.17 1.04 -0.51 4.01 4.76 2yujA14 GLY 78 HA3 0.03 0.05 0.31 -0.51 4.01 3.89 2yujA14 VAL 79 H 0.15 0.29 0.21 -0.55 8.24 8.34 2yujA14 VAL 79 HA 0.01 -0.05 0.53 -0.75 4.13 3.86 2yujA14 VAL 79 HB 0.32 -0.01 0.04 -0.04 2.12 2.44 2yujA14 VAL 79 HG13 0.37 0.03 -0.01 -0.04 0.97 1.32 2yujA14 VAL 79 HG23 -0.61 -0.03 -0.09 -0.04 0.95 0.17 2yujA14 LEU 80 H -0.20 0.34 0.34 -0.55 8.37 8.29 2yujA14 LEU 80 HA 0.04 0.22 0.91 -0.75 4.35 4.77 2yujA14 LEU 80 HB2 0.02 0.07 -0.06 -0.04 1.64 1.63 2yujA14 LEU 80 HB3 -0.04 -0.05 0.17 -0.04 1.64 1.67 2yujA14 LEU 80 HG 0.01 -0.03 -0.25 -0.04 1.64 1.32 2yujA14 LEU 80 HD13 0.07 0.03 0.03 -0.04 0.93 1.01 2yujA14 LEU 80 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 2yujA14 GLU 81 H -0.20 0.30 0.35 -0.55 8.60 8.50 2yujA14 GLU 81 HA -0.04 0.18 0.76 -0.75 4.29 4.43 2yujA14 GLU 81 HB2 -0.09 -0.03 0.14 -0.04 2.09 2.07 2yujA14 GLU 81 HB3 -0.04 -0.02 0.02 -0.04 1.99 1.90 2yujA14 GLU 81 HG2 -0.03 -0.00 -0.10 -0.04 2.34 2.16 2yujA14 GLU 81 HG3 -0.04 -0.03 -0.03 -0.04 2.34 2.19 2yujA14 PHE 82 H 0.15 0.19 0.06 -0.55 8.34 8.19 2yujA14 PHE 82 HA 0.02 0.49 0.87 -0.75 4.62 5.23 2yujA14 PHE 82 HB2 0.01 0.02 0.14 -0.04 3.15 3.28 2yujA14 PHE 82 HB3 0.01 -0.06 0.10 -0.04 3.06 3.06 2yujA14 PHE 82 HD2 0.02 -0.03 -0.12 -0.04 7.28 7.11 2yujA14 PHE 82 HE2 0.06 0.06 -0.19 -0.04 7.38 7.27 2yujA14 PHE 82 HZ 0.11 0.05 -0.20 -0.04 7.32 7.23 2yujA14 VAL 83 H 0.03 0.13 -0.24 -0.55 8.24 7.62 2yujA14 VAL 83 HA 0.06 0.22 0.79 -0.75 4.13 4.45 2yujA14 VAL 83 HB 0.02 0.03 0.17 -0.04 2.12 2.31 2yujA14 VAL 83 HG13 0.06 0.01 -0.23 -0.04 0.97 0.76 2yujA14 VAL 83 HG23 0.00 -0.02 -0.09 -0.04 0.95 0.81 2yujA14 ALA 84 H 0.05 0.16 -0.20 -0.55 8.40 7.87 2yujA14 ALA 84 HA 0.15 0.16 0.71 -0.75 4.34 4.60 2yujA14 ALA 84 HB3 0.14 0.07 -0.23 -0.04 1.41 1.34 2yujA14 ASP 85 H 0.14 0.14 0.12 -0.55 8.40 8.25 2yujA14 ASP 85 HA 0.03 0.07 0.48 -0.75 4.63 4.46 2yujA14 ASP 85 HB2 0.03 0.00 0.08 -0.04 2.71 2.78 2yujA14 ASP 85 HB3 0.00 0.12 -0.06 -0.04 2.70 2.71 2yujA14 GLU 86 H 0.01 0.13 0.14 -0.55 8.60 8.34 2yujA14 GLU 86 HA 0.00 -0.04 0.46 -0.75 4.29 3.95 2yujA14 GLU 86 HB2 0.03 0.03 0.16 -0.04 2.09 2.26 2yujA14 GLU 86 HB3 0.05 0.05 0.00 -0.04 1.99 2.04 2yujA14 GLU 86 HG2 0.04 0.02 0.03 -0.04 2.34 2.40 2yujA14 GLU 86 HG3 0.03 -0.05 0.05 -0.04 2.34 2.32 2yujA14 GLY 87 H 0.00 0.09 0.19 -0.55 8.43 8.16 2yujA14 GLY 87 HA2 0.23 -0.01 0.34 -0.51 4.01 4.06 2yujA14 GLY 87 HA3 0.10 0.13 0.51 -0.51 4.01 4.23 2yujA14 ILE 88 H -0.09 0.22 -0.17 -0.55 8.25 7.65 2yujA14 ILE 88 HA 0.07 0.14 0.69 -0.75 4.18 4.32 2yujA14 ILE 88 HB -0.12 -0.08 -0.02 -0.04 1.89 1.63 2yujA14 ILE 88 HG12 0.03 0.14 -0.18 -0.04 1.49 1.44 2yujA14 ILE 88 HG13 -0.01 0.07 -0.93 -0.04 1.21 0.30 2yujA14 ILE 88 HG23 -0.39 -0.01 -0.19 -0.04 0.93 0.30 2yujA14 ILE 88 HD13 -0.09 -0.02 -0.12 -0.04 0.88 0.60 2yujA14 CYS 89 H -0.09 0.59 0.17 -0.55 8.50 8.62 2yujA14 CYS 89 HA -0.18 0.19 0.96 -0.75 4.58 4.79 2yujA14 CYS 89 HB2 -0.11 0.10 -0.07 -0.04 2.97 2.85 2yujA14 CYS 89 HB3 -0.12 0.02 -0.13 -0.04 2.97 2.70 2yujA14 TYR 90 H 0.04 0.51 0.29 -0.55 8.29 8.58 2yujA14 TYR 90 HA 0.05 0.13 0.83 -0.75 4.56 4.82 2yujA14 TYR 90 HB2 -0.02 -0.05 0.09 -0.04 3.06 3.04 2yujA14 TYR 90 HB3 0.01 -0.04 -0.10 -0.04 2.98 2.81 2yujA14 TYR 90 HD2 0.02 0.04 -0.23 -0.04 7.15 6.95 2yujA14 TYR 90 HE2 -0.04 -0.06 -0.08 -0.04 6.85 6.62 2yujA14 LEU 91 H 0.11 0.59 0.34 -0.55 8.37 8.86 2yujA14 LEU 91 HA -0.04 0.12 0.80 -0.75 4.35 4.49 2yujA14 LEU 91 HB2 -0.09 0.03 -0.02 -0.04 1.64 1.52 2yujA14 LEU 91 HB3 -0.17 0.00 0.00 -0.04 1.64 1.43 2yujA14 LEU 91 HG -0.06 0.14 -0.21 -0.04 1.64 1.46 2yujA14 LEU 91 HD13 -0.08 -0.01 -0.31 -0.04 0.93 0.48 2yujA14 LEU 91 HD23 -0.11 0.00 -0.15 -0.04 0.89 0.59 2yujA14 PRO 92 HA -0.01 -0.03 0.29 -0.51 4.44 4.18 2yujA14 PRO 92 HB2 -0.81 -0.27 0.08 -0.04 2.28 1.24 2yujA14 PRO 92 HB3 -0.00 0.10 0.20 -0.04 2.02 2.28 2yujA14 PRO 92 HG2 -0.30 0.06 0.18 -0.04 2.03 1.92 2yujA14 PRO 92 HG3 -0.04 0.24 0.21 -0.04 2.03 2.40 2yujA14 PRO 92 HD2 -0.29 0.06 0.15 -0.04 3.68 3.56 2yujA14 PRO 92 HD3 -0.10 0.26 0.31 -0.04 3.65 4.08 2yujA14 HIS 93 H 0.14 0.15 0.23 -0.55 8.41 8.38 2yujA14 HIS 93 HA -0.01 0.21 0.74 -0.75 4.63 4.81 2yujA14 HIS 93 HB2 0.07 -0.00 0.14 -0.04 3.26 3.43 2yujA14 HIS 93 HB3 0.15 0.01 0.19 -0.04 3.20 3.50 2yujA14 HIS 93 HD2 0.13 0.02 -0.08 -0.04 6.97 6.99 2yujA14 HIS 93 HE1 0.04 0.03 -0.00 -0.04 7.75 7.78 2yujA14 TRP 94 H 0.35 0.15 0.18 -0.55 7.97 8.10 2yujA14 TRP 94 HA -0.01 0.10 0.46 -0.75 4.62 4.41 2yujA14 TRP 94 HB2 0.08 0.13 0.15 -0.04 3.23 3.55 2yujA14 TRP 94 HB3 0.12 0.02 0.20 -0.04 3.23 3.53 2yujA14 TRP 94 HD1 0.11 -0.09 0.26 -0.04 7.22 7.45 2yujA14 TRP 94 HE1 0.01 0.36 0.09 -0.04 10.20 10.62 2yujA14 TRP 94 HE3 0.10 0.14 -0.13 -0.04 7.59 7.65 2yujA14 TRP 94 HZ2 0.02 0.05 -0.08 -0.04 7.44 7.39 2yujA14 TRP 94 HZ3 0.14 -0.01 -0.15 -0.04 7.13 7.06 2yujA14 TRP 94 HH2 0.30 0.02 -0.06 -0.04 7.19 7.42 2yujA14 MET 95 H -1.29 0.03 -0.32 -0.55 8.47 6.35 2yujA14 MET 95 HA -0.66 0.14 0.35 -0.75 4.52 3.59 2yujA14 MET 95 HB2 -1.53 0.01 0.03 -0.04 2.15 0.63 2yujA14 MET 95 HB3 -0.55 0.04 -0.16 -0.04 2.03 1.32 2yujA14 MET 95 HG2 -0.34 0.01 -0.12 -0.04 2.63 2.14 2yujA14 MET 95 HG3 -0.50 0.01 -0.01 -0.04 2.56 2.02 2yujA14 MET 95 HE3 -0.13 -0.00 -0.15 -0.04 2.10 1.77 2yujA14 MET 96 H -0.30 0.15 -0.57 -0.55 8.47 7.21 2yujA14 MET 96 HA -0.15 0.06 0.36 -0.75 4.52 4.03 2yujA14 MET 96 HB2 -0.15 0.15 0.15 -0.04 2.15 2.25 2yujA14 MET 96 HB3 -0.13 0.01 -0.07 -0.04 2.03 1.80 2yujA14 MET 96 HG2 -0.12 -0.05 -0.11 -0.04 2.63 2.31 2yujA14 MET 96 HG3 -0.06 0.10 -0.11 -0.04 2.56 2.45 2yujA14 MET 96 HE3 -0.07 0.05 -0.36 -0.04 2.10 1.69 2yujA14 GLN 97 H -0.17 0.47 -0.08 -0.55 8.47 8.14 2yujA14 GLN 97 HA -0.07 0.06 0.45 -0.75 4.36 4.04 2yujA14 GLN 97 HB2 -0.14 0.07 0.17 -0.04 2.15 2.21 2yujA14 GLN 97 HB3 -0.00 0.04 -0.03 -0.04 2.02 1.99 2yujA14 GLN 97 HG2 -0.02 0.00 0.02 -0.04 2.40 2.36 2yujA14 GLN 97 HG3 -0.07 0.01 0.06 -0.04 2.39 2.35 2yujA14 GLN 97 HE21 -0.03 0.02 -0.00 -0.04 6.97 6.92 2yujA14 GLN 97 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.61 2yujA14 ASN 98 H -0.01 0.49 -0.24 -0.55 8.53 8.23 2yujA14 ASN 98 HA 0.06 0.01 0.41 -0.75 4.76 4.49 2yujA14 ASN 98 HB2 0.20 0.17 0.18 -0.04 2.88 3.39 2yujA14 ASN 98 HB3 0.04 0.07 0.04 -0.04 2.79 2.90 2yujA14 ASN 98 HD21 0.35 0.05 -0.01 -0.04 7.03 7.38 2yujA14 ASN 98 HD22 0.19 -0.15 0.15 -0.04 7.74 7.89 2yujA14 LEU 99 H -0.05 0.23 -0.54 -0.55 8.37 7.46 2yujA14 LEU 99 HA -0.02 0.12 0.71 -0.75 4.35 4.41 2yujA14 LEU 99 HB2 -0.08 0.04 0.04 -0.04 1.64 1.60 2yujA14 LEU 99 HB3 -0.05 -0.11 0.00 -0.04 1.64 1.44 2yujA14 LEU 99 HG -0.04 -0.00 -0.19 -0.04 1.64 1.36 2yujA14 LEU 99 HD13 -0.10 -0.03 -0.09 -0.04 0.93 0.66 2yujA14 LEU 99 HD23 -0.03 -0.02 -0.15 -0.04 0.89 0.65 2yujA14 LEU 100 H -0.04 0.20 -0.21 -0.55 8.37 7.77 2yujA14 LEU 100 HA -0.04 -0.01 0.34 -0.75 4.35 3.89 2yujA14 LEU 100 HB2 -0.02 0.18 -0.10 -0.04 1.64 1.66 2yujA14 LEU 100 HB3 -0.02 -0.09 0.19 -0.04 1.64 1.68 2yujA14 LEU 100 HG -0.01 0.21 -0.17 -0.04 1.64 1.63 2yujA14 LEU 100 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.79 2yujA14 LEU 100 HD23 -0.01 -0.04 0.04 -0.04 0.89 0.84 2yujA14 LEU 101 H -0.07 0.27 -0.09 -0.55 8.37 7.94 2yujA14 LEU 101 HA -0.07 0.09 0.48 -0.75 4.35 4.09 2yujA14 LEU 101 HB2 -0.10 -0.03 -0.03 -0.04 1.64 1.44 2yujA14 LEU 101 HB3 -0.12 -0.03 0.06 -0.04 1.64 1.51 2yujA14 LEU 101 HG -0.08 0.01 -0.23 -0.04 1.64 1.30 2yujA14 LEU 101 HD13 -0.11 -0.00 -0.08 -0.04 0.93 0.70 2yujA14 LEU 101 HD23 -0.09 -0.01 -0.14 -0.04 0.89 0.62 2yujA14 GLU 102 H -0.09 0.06 0.11 -0.55 8.60 8.15 2yujA14 GLU 102 HA -0.04 0.23 0.82 -0.75 4.29 4.55 2yujA14 GLU 102 HB2 -0.04 0.04 0.00 -0.04 2.09 2.05 2yujA14 GLU 102 HB3 -0.04 0.07 -0.08 -0.04 1.99 1.90 2yujA14 GLU 102 HG2 -0.01 -0.15 0.11 -0.04 2.34 2.25 2yujA14 GLU 102 HG3 -0.02 0.08 -0.01 -0.04 2.34 2.36 2yujA14 GLU 103 H -0.01 0.14 0.09 -0.55 8.60 8.28 2yujA14 GLU 103 HA 0.00 0.03 0.50 -0.75 4.29 4.07 2yujA14 GLU 103 HB2 0.06 0.00 0.20 -0.04 2.09 2.30 2yujA14 GLU 103 HB3 0.18 0.04 0.04 -0.04 1.99 2.21 2yujA14 GLU 103 HG2 0.07 -0.02 0.04 -0.04 2.34 2.39 2yujA14 GLU 103 HG3 0.07 0.02 0.06 -0.04 2.34 2.44 2yujA14 GLY 104 H -0.74 0.36 0.36 -0.55 8.43 7.87 2yujA14 GLY 104 HA2 -0.97 -0.01 0.28 -0.51 4.01 2.80 2yujA14 GLY 104 HA3 -0.07 0.11 0.62 -0.51 4.01 4.16 2yujA14 GLY 105 H -0.36 0.39 0.15 -0.55 8.43 8.06 2yujA14 GLY 105 HA2 -0.12 0.08 0.50 -0.51 4.01 3.96 2yujA14 GLY 105 HA3 -0.15 -0.02 0.30 -0.51 4.01 3.63 2yujA14 LEU 106 H -0.09 0.14 0.15 -0.55 8.37 8.02 2yujA14 LEU 106 HA -0.09 0.27 0.46 -0.75 4.35 4.24 2yujA14 LEU 106 HB2 -0.07 -0.02 0.10 -0.04 1.64 1.61 2yujA14 LEU 106 HB3 -0.08 -0.04 -0.13 -0.04 1.64 1.34 2yujA14 LEU 106 HG -0.07 0.07 -0.14 -0.04 1.64 1.47 2yujA14 LEU 106 HD13 -0.05 -0.00 -0.02 -0.04 0.93 0.81 2yujA14 LEU 106 HD23 -0.06 -0.01 -0.36 -0.04 0.89 0.42 2yujA14 VAL 107 H -0.07 0.45 0.24 -0.55 8.24 8.31 2yujA14 VAL 107 HA -0.07 0.14 0.85 -0.75 4.13 4.30 2yujA14 VAL 107 HB -0.06 0.01 -0.09 -0.04 2.12 1.94 2yujA14 VAL 107 HG13 -0.06 0.04 -0.22 -0.04 0.97 0.69 2yujA14 VAL 107 HG23 -0.09 0.05 -0.31 -0.04 0.95 0.57 2yujA14 GLN 108 H -0.06 0.25 0.04 -0.55 8.47 8.15 2yujA14 GLN 108 HA -0.09 0.04 0.43 -0.75 4.36 3.98 2yujA14 GLN 108 HB2 -0.05 0.18 0.26 -0.04 2.15 2.51 2yujA14 GLN 108 HB3 -0.04 0.02 0.03 -0.04 2.02 1.99 2yujA14 GLN 108 HG2 -0.06 -0.04 -0.02 -0.04 2.40 2.23 2yujA14 GLN 108 HG3 -0.04 0.04 0.03 -0.04 2.39 2.38 2yujA14 GLN 108 HE21 -0.11 -0.01 -0.20 -0.04 6.97 6.61 2yujA14 GLN 108 HE22 -0.10 -0.01 -0.14 -0.04 7.69 7.39 2yujA14 VAL 109 H -0.11 0.27 0.22 -0.55 8.24 8.07 2yujA14 VAL 109 HA 0.05 0.13 0.82 -0.75 4.13 4.37 2yujA14 VAL 109 HB -0.14 -0.01 0.18 -0.04 2.12 2.11 2yujA14 VAL 109 HG13 -0.18 -0.03 -0.16 -0.04 0.97 0.55 2yujA14 VAL 109 HG23 -0.00 0.04 -0.19 -0.04 0.95 0.75 2yujA14 GLU 110 H 0.15 0.19 0.08 -0.55 8.60 8.47 2yujA14 GLU 110 HA 0.20 0.53 1.05 -0.75 4.29 5.31 2yujA14 GLU 110 HB2 0.06 -0.03 0.10 -0.04 2.09 2.18 2yujA14 GLU 110 HB3 0.09 0.03 -0.05 -0.04 1.99 2.02 2yujA14 GLU 110 HG2 0.04 0.29 0.19 -0.04 2.34 2.81 2yujA14 GLU 110 HG3 0.01 -0.10 -0.11 -0.04 2.34 2.10 2yujA14 SER 111 H 0.30 0.27 0.18 -0.55 8.46 8.67 2yujA14 SER 111 HA -0.05 0.35 0.76 -0.75 4.49 4.80 2yujA14 SER 111 HB2 -0.06 0.10 0.02 -0.04 3.95 3.97 2yujA14 SER 111 HB3 -0.12 -0.03 -0.05 -0.04 3.93 3.69 2yujA14 VAL 112 H 0.04 0.37 0.26 -0.55 8.24 8.35 2yujA14 VAL 112 HA 0.04 0.16 0.83 -0.75 4.13 4.40 2yujA14 VAL 112 HB 0.05 0.01 0.01 -0.04 2.12 2.15 2yujA14 VAL 112 HG13 0.09 0.01 -0.14 -0.04 0.97 0.89 2yujA14 VAL 112 HG23 0.15 -0.00 -0.12 -0.04 0.95 0.93 2yujA14 ASN 113 H 0.01 0.12 0.13 -0.55 8.53 8.25 2yujA14 ASN 113 HA -0.03 0.19 0.84 -0.75 4.76 5.00 2yujA14 ASN 113 HB2 -0.00 -0.00 0.10 -0.04 2.88 2.94 2yujA14 ASN 113 HB3 -0.01 -0.04 0.14 -0.04 2.79 2.84 2yujA14 ASN 113 HD21 -0.03 0.03 -0.00 -0.04 7.03 6.99 2yujA14 ASN 113 HD22 -0.02 0.05 0.02 -0.04 7.74 7.75 2yujA14 LEU 114 H -0.05 0.21 0.16 -0.55 8.37 8.14 2yujA14 LEU 114 HA -0.04 0.20 0.89 -0.75 4.35 4.65 2yujA14 LEU 114 HB2 -0.06 -0.02 -0.10 -0.04 1.64 1.42 2yujA14 LEU 114 HB3 -0.08 0.02 0.02 -0.04 1.64 1.56 2yujA14 LEU 114 HG -0.05 0.03 -0.41 -0.04 1.64 1.17 2yujA14 LEU 114 HD13 -0.18 -0.02 -0.34 -0.04 0.93 0.34 2yujA14 LEU 114 HD23 -0.12 0.09 -0.20 -0.04 0.89 0.62 2yujA14 GLN 115 H -0.04 0.19 0.21 -0.55 8.47 8.29 2yujA14 GLN 115 HA -0.02 0.25 0.95 -0.75 4.36 4.79 2yujA14 GLN 115 HB2 -0.01 0.02 0.13 -0.04 2.15 2.24 2yujA14 GLN 115 HB3 -0.01 0.04 -0.06 -0.04 2.02 1.95 2yujA14 GLN 115 HG2 -0.02 -0.05 -0.00 -0.04 2.40 2.29 2yujA14 GLN 115 HG3 -0.01 0.05 -0.02 -0.04 2.39 2.36 2yujA14 GLN 115 HE21 -0.03 -0.03 0.04 -0.04 6.97 6.91 2yujA14 GLN 115 HE22 -0.02 0.02 0.02 -0.04 7.69 7.67 2yujA14 VAL 116 H -0.00 0.12 0.15 -0.55 8.24 7.97 2yujA14 VAL 116 HA 0.00 0.15 0.24 -0.75 4.13 3.76 2yujA14 VAL 116 HB 0.01 0.03 -0.07 -0.04 2.12 2.05 2yujA14 VAL 116 HG13 0.01 0.09 0.06 -0.04 0.97 1.09 2yujA14 VAL 116 HG23 0.01 -0.01 -0.00 -0.04 0.95 0.90 2yujA14 ALA 117 H 0.00 0.04 -0.06 -0.55 8.40 7.84 2yujA14 ALA 117 HA -0.00 0.26 0.65 -0.75 4.34 4.49 2yujA14 ALA 117 HB3 -0.01 0.02 -0.05 -0.04 1.41 1.32 2yujA14 THR 118 H 0.02 0.23 0.01 -0.55 8.28 7.99 2yujA14 THR 118 HA 0.03 0.23 0.84 -0.75 4.39 4.73 2yujA14 THR 118 HB 0.04 -0.00 0.02 -0.04 4.32 4.34 2yujA14 THR 118 HG23 0.02 0.04 -0.09 -0.04 1.22 1.15 2yujA14 TYR 119 H 0.09 0.05 0.07 -0.55 8.29 7.95 2yujA14 TYR 119 HA -0.03 0.42 0.95 -0.75 4.56 5.15 2yujA14 TYR 119 HB2 -0.02 0.03 -0.09 -0.04 3.06 2.94 2yujA14 TYR 119 HB3 -0.04 -0.09 0.09 -0.04 2.98 2.90 2yujA14 TYR 119 HD2 -0.04 -0.03 -0.16 -0.04 7.15 6.88 2yujA14 TYR 119 HE2 -0.03 -0.02 -0.17 -0.04 6.85 6.58 2yujA14 SER 120 H -0.31 0.35 -0.09 -0.55 8.46 7.86 2yujA14 SER 120 HA -0.26 0.20 0.99 -0.75 4.49 4.66 2yujA14 SER 120 HB2 -0.08 -0.03 -0.05 -0.04 3.95 3.75 2yujA14 SER 120 HB3 0.01 0.03 -0.09 -0.04 3.93 3.83 2yujA14 LYS 121 H -0.44 0.67 0.31 -0.55 8.42 8.41 2yujA14 LYS 121 HA -0.32 0.25 1.01 -0.75 4.32 4.51 2yujA14 LYS 121 HB2 -0.16 0.02 -0.20 -0.04 1.87 1.48 2yujA14 LYS 121 HB3 -0.14 -0.17 0.10 -0.04 1.79 1.54 2yujA14 LYS 121 HG2 -0.06 -0.03 -0.20 -0.04 1.46 1.13 2yujA14 LYS 121 HG3 -0.09 0.03 -0.19 -0.04 1.46 1.17 2yujA14 LYS 121 HD2 0.11 0.03 -0.20 -0.04 1.69 1.59 2yujA14 LYS 121 HD3 0.24 -0.01 -0.16 -0.04 1.68 1.71 2yujA14 LYS 121 HE2 0.02 -0.05 -0.17 -0.04 2.99 2.74 2yujA14 LYS 121 HE3 0.05 0.02 -0.13 -0.04 2.99 2.88 2yujA14 PHE 122 H -0.14 0.40 0.27 -0.55 8.34 8.33 2yujA14 PHE 122 HA -0.15 0.07 1.11 -0.75 4.62 4.89 2yujA14 PHE 122 HB2 -0.38 0.04 0.05 -0.04 3.15 2.82 2yujA14 PHE 122 HB3 -0.24 -0.08 0.01 -0.04 3.06 2.72 2yujA14 PHE 122 HD2 -0.31 -0.02 -0.20 -0.04 7.28 6.71 2yujA14 PHE 122 HE2 -0.25 0.00 -0.11 -0.04 7.38 6.98 2yujA14 PHE 122 HZ -0.20 0.03 -0.08 -0.04 7.32 7.03 2yujA14 GLN 123 H 0.05 0.51 0.29 -0.55 8.47 8.77 2yujA14 GLN 123 HA 0.09 0.25 0.96 -0.75 4.36 4.90 2yujA14 GLN 123 HB2 0.02 -0.03 -0.05 -0.04 2.15 2.06 2yujA14 GLN 123 HB3 0.01 -0.02 0.17 -0.04 2.02 2.14 2yujA14 GLN 123 HG2 0.03 -0.06 -0.18 -0.04 2.40 2.15 2yujA14 GLN 123 HG3 0.05 0.24 0.09 -0.04 2.39 2.74 2yujA14 GLN 123 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.86 2yujA14 GLN 123 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.62 2yujA14 PRO 124 HA -0.09 0.05 0.57 -0.51 4.44 4.46 2yujA14 PRO 124 HB2 0.11 0.05 0.16 -0.04 2.28 2.55 2yujA14 PRO 124 HB3 0.07 0.00 0.18 -0.04 2.02 2.23 2yujA14 PRO 124 HG2 0.21 0.04 0.03 -0.04 2.03 2.27 2yujA14 PRO 124 HG3 -0.04 0.01 0.05 -0.04 2.03 2.01 2yujA14 PRO 124 HD2 0.16 0.19 0.12 -0.04 3.68 4.10 2yujA14 PRO 124 HD3 0.16 0.09 -0.08 -0.04 3.65 3.78 2yujA14 GLN 125 H -0.01 0.08 0.08 -0.55 8.47 8.07 2yujA14 GLN 125 HA 0.03 0.12 0.36 -0.75 4.36 4.11 2yujA14 GLN 125 HB2 0.02 -0.12 -0.05 -0.04 2.15 1.97 2yujA14 GLN 125 HB3 0.03 0.03 0.02 -0.04 2.02 2.05 2yujA14 GLN 125 HG2 0.00 -0.07 -0.17 -0.04 2.40 2.12 2yujA14 GLN 125 HG3 0.02 0.00 -0.12 -0.04 2.39 2.25 2yujA14 GLN 125 HE21 0.02 0.27 -0.06 -0.04 6.97 7.16 2yujA14 GLN 125 HE22 0.02 -0.02 -0.05 -0.04 7.69 7.60 2yujA14 SER 126 H 0.06 0.11 -0.19 -0.55 8.46 7.90 2yujA14 SER 126 HA 0.05 0.32 0.95 -0.75 4.49 5.05 2yujA14 SER 126 HB2 0.05 0.00 0.07 -0.04 3.95 4.02 2yujA14 SER 126 HB3 0.09 -0.19 0.07 -0.04 3.93 3.85 2yujA14 PRO 127 HA 0.08 0.14 0.44 -0.51 4.44 4.60 2yujA14 PRO 127 HB2 0.04 0.04 0.01 -0.04 2.28 2.33 2yujA14 PRO 127 HB3 0.04 0.09 0.10 -0.04 2.02 2.21 2yujA14 PRO 127 HG2 0.03 0.01 0.04 -0.04 2.03 2.08 2yujA14 PRO 127 HG3 0.03 0.10 0.08 -0.04 2.03 2.19 2yujA14 PRO 127 HD2 0.04 0.06 0.25 -0.04 3.68 3.98 2yujA14 PRO 127 HD3 0.04 0.27 0.22 -0.04 3.65 4.14 2yujA14 ASP 128 H 0.08 0.12 -0.28 -0.55 8.40 7.77 2yujA14 ASP 128 HA 0.07 0.12 0.35 -0.75 4.63 4.42 2yujA14 ASP 128 HB2 0.01 -0.06 0.05 -0.04 2.71 2.67 2yujA14 ASP 128 HB3 -0.05 0.04 -0.08 -0.04 2.70 2.57 2yujA14 PHE 129 H 0.38 0.18 -0.27 -0.55 8.34 8.07 2yujA14 PHE 129 HA 0.22 0.05 0.38 -0.75 4.62 4.52 2yujA14 PHE 129 HB2 0.25 -0.04 0.14 -0.04 3.15 3.46 2yujA14 PHE 129 HB3 0.10 0.09 0.07 -0.04 3.06 3.29 2yujA14 PHE 129 HD2 -0.05 0.00 -0.10 -0.04 7.28 7.08 2yujA14 PHE 129 HE2 -0.05 0.01 -0.08 -0.04 7.38 7.22 2yujA14 PHE 129 HZ -0.11 -0.02 -0.19 -0.04 7.32 6.95 2yujA14 LEU 130 H 0.21 0.15 -0.30 -0.55 8.37 7.89 2yujA14 LEU 130 HA 0.02 0.03 0.39 -0.75 4.35 4.04 2yujA14 LEU 130 HB2 0.06 0.18 0.12 -0.04 1.64 1.96 2yujA14 LEU 130 HB3 0.01 0.01 0.05 -0.04 1.64 1.67 2yujA14 LEU 130 HG 0.14 -0.02 0.08 -0.04 1.64 1.80 2yujA14 LEU 130 HD13 0.05 -0.01 0.02 -0.04 0.93 0.95 2yujA14 LEU 130 HD23 0.05 -0.00 -0.00 -0.04 0.89 0.89 2yujA14 ASP 131 H 0.06 0.26 -0.47 -0.55 8.40 7.69 2yujA14 ASP 131 HA -0.01 0.01 0.33 -0.75 4.63 4.22 2yujA14 ASP 131 HB2 0.04 -0.02 0.14 -0.04 2.71 2.84 2yujA14 ASP 131 HB3 0.04 0.01 -0.00 -0.04 2.70 2.71 2yujA14 ILE 132 H -0.10 0.32 -0.55 -0.55 8.25 7.37 2yujA14 ILE 132 HA -0.09 -0.05 0.39 -0.75 4.18 3.67 2yujA14 ILE 132 HB -0.40 0.07 -0.03 -0.04 1.89 1.49 2yujA14 ILE 132 HG12 -0.17 -0.05 0.01 -0.04 1.49 1.24 2yujA14 ILE 132 HG13 -0.25 0.17 0.15 -0.04 1.21 1.24 2yujA14 ILE 132 HG23 -0.22 -0.06 -0.14 -0.04 0.93 0.47 2yujA14 ILE 132 HD13 -0.99 -0.05 0.02 -0.04 0.88 -0.18 2yujA14 THR 133 H -0.08 0.08 0.17 -0.55 8.28 7.90 2yujA14 THR 133 HA -0.06 0.15 0.42 -0.75 4.39 4.15 2yujA14 THR 133 HB -0.06 -0.08 0.11 -0.04 4.32 4.26 2yujA14 THR 133 HG23 -0.04 0.00 0.01 -0.04 1.22 1.15 2yujA14 ASN 134 H -0.12 0.03 -0.24 -0.55 8.53 7.65 2yujA14 ASN 134 HA -0.10 0.29 0.90 -0.75 4.76 5.09 2yujA14 ASN 134 HB2 -0.07 0.00 0.06 -0.04 2.88 2.83 2yujA14 ASN 134 HB3 -0.07 -0.18 0.13 -0.04 2.79 2.64 2yujA14 ASN 134 HD21 -0.03 -0.10 0.01 -0.04 7.03 6.86 2yujA14 ASN 134 HD22 -0.03 0.06 0.00 -0.04 7.74 7.74 2yujA14 PRO 135 HA -0.40 0.08 0.43 -0.51 4.44 4.04 2yujA14 PRO 135 HB2 0.06 -0.02 -0.07 -0.04 2.28 2.21 2yujA14 PRO 135 HB3 -0.23 0.21 0.03 -0.04 2.02 1.99 2yujA14 PRO 135 HG2 -0.50 -0.05 0.04 -0.04 2.03 1.49 2yujA14 PRO 135 HG3 -0.32 0.17 0.04 -0.04 2.03 1.88 2yujA14 PRO 135 HD2 -0.16 0.11 0.15 -0.04 3.68 3.74 2yujA14 PRO 135 HD3 -0.18 0.55 -0.19 -0.04 3.65 3.79 2yujA14 LYS 136 H -0.01 0.24 -0.16 -0.55 8.42 7.93 2yujA14 LYS 136 HA 0.44 0.11 0.37 -0.75 4.32 4.48 2yujA14 LYS 136 HB2 0.13 0.04 0.08 -0.04 1.87 2.08 2yujA14 LYS 136 HB3 0.08 0.04 -0.07 -0.04 1.79 1.80 2yujA14 LYS 136 HG2 0.17 -0.02 0.04 -0.04 1.46 1.60 2yujA14 LYS 136 HG3 0.40 0.04 -0.03 -0.04 1.46 1.83 2yujA14 LYS 136 HD2 0.09 0.02 -0.01 -0.04 1.69 1.75 2yujA14 LYS 136 HD3 0.06 -0.02 -0.05 -0.04 1.68 1.63 2yujA14 LYS 136 HE2 0.03 -0.02 0.01 -0.04 2.99 2.98 2yujA14 LYS 136 HE3 0.06 0.04 -0.01 -0.04 2.99 3.04 2yujA14 ALA 137 H -0.02 0.18 -0.44 -0.55 8.40 7.57 2yujA14 ALA 137 HA -0.03 0.14 0.53 -0.75 4.34 4.22 2yujA14 ALA 137 HB3 -0.06 0.04 0.06 -0.04 1.41 1.41 2yujA14 VAL 138 H -0.08 0.22 -0.20 -0.55 8.24 7.63 2yujA14 VAL 138 HA -0.22 0.12 0.58 -0.75 4.13 3.86 2yujA14 VAL 138 HB -0.33 0.08 0.09 -0.04 2.12 1.91 2yujA14 VAL 138 HG13 -0.48 -0.01 -0.00 -0.04 0.97 0.44 2yujA14 VAL 138 HG23 -0.34 0.03 0.03 -0.04 0.95 0.62 2yujA14 LEU 139 H 0.14 0.57 -0.08 -0.55 8.37 8.46 2yujA14 LEU 139 HA -0.13 0.07 0.47 -0.75 4.35 4.01 2yujA14 LEU 139 HB2 0.25 0.01 0.05 -0.04 1.64 1.90 2yujA14 LEU 139 HB3 0.07 0.03 0.07 -0.04 1.64 1.77 2yujA14 LEU 139 HG -0.64 0.02 -0.20 -0.04 1.64 0.78 2yujA14 LEU 139 HD13 -1.03 -0.02 0.00 -0.04 0.93 -0.15 2yujA14 LEU 139 HD23 -0.65 -0.01 -0.07 -0.04 0.89 0.12 2yujA14 GLU 140 H -0.05 0.23 -0.37 -0.55 8.60 7.86 2yujA14 GLU 140 HA -0.13 0.12 0.62 -0.75 4.29 4.15 2yujA14 GLU 140 HB2 -0.04 0.07 0.16 -0.04 2.09 2.24 2yujA14 GLU 140 HB3 -0.04 -0.01 0.02 -0.04 1.99 1.91 2yujA14 GLU 140 HG2 -0.06 -0.04 0.01 -0.04 2.34 2.20 2yujA14 GLU 140 HG3 -0.04 0.07 0.07 -0.04 2.34 2.40 2yujA14 ASN 141 H -0.08 0.31 -0.20 -0.55 8.53 8.01 2yujA14 ASN 141 HA -0.04 0.07 0.42 -0.75 4.76 4.45 2yujA14 ASN 141 HB2 -0.13 0.15 0.25 -0.04 2.88 3.12 2yujA14 ASN 141 HB3 -0.10 -0.04 0.02 -0.04 2.79 2.63 2yujA14 ASN 141 HD21 -0.11 -0.01 -0.00 -0.04 7.03 6.86 2yujA14 ASN 141 HD22 -0.06 -0.07 0.03 -0.04 7.74 7.60 2yujA14 ALA 142 H -0.11 0.18 -0.66 -0.55 8.40 7.26 2yujA14 ALA 142 HA 0.01 0.08 0.50 -0.75 4.34 4.17 2yujA14 ALA 142 HB3 -0.13 0.07 0.04 -0.04 1.41 1.35 2yujA14 LEU 143 H -0.10 0.25 -0.33 -0.55 8.37 7.63 2yujA14 LEU 143 HA 0.04 0.01 0.42 -0.75 4.35 4.05 2yujA14 LEU 143 HB2 -0.02 0.11 0.04 -0.04 1.64 1.74 2yujA14 LEU 143 HB3 0.02 0.01 0.07 -0.04 1.64 1.69 2yujA14 LEU 143 HG -0.21 0.18 0.24 -0.04 1.64 1.81 2yujA14 LEU 143 HD13 -0.04 -0.04 -0.01 -0.04 0.93 0.80 2yujA14 LEU 143 HD23 -0.32 -0.01 -0.02 -0.04 0.89 0.49 2yujA14 ARG 144 H 0.03 0.19 -0.63 -0.55 8.46 7.49 2yujA14 ARG 144 HA 0.05 0.03 0.33 -0.75 4.34 4.00 2yujA14 ARG 144 HB2 0.02 0.32 0.11 -0.04 1.90 2.30 2yujA14 ARG 144 HB3 0.03 -0.04 -0.05 -0.04 1.80 1.70 2yujA14 ARG 144 HG2 0.01 -0.01 0.04 -0.04 1.67 1.68 2yujA14 ARG 144 HG3 0.01 -0.04 0.05 -0.04 1.67 1.65 2yujA14 ARG 144 HD2 0.03 0.03 0.08 -0.04 3.22 3.32 2yujA14 ARG 144 HD3 0.02 -0.03 0.05 -0.04 3.22 3.22 2yujA14 ASN 145 H 0.15 0.33 -0.47 -0.55 8.53 7.99 2yujA14 ASN 145 HA 0.03 0.07 0.63 -0.75 4.76 4.73 2yujA14 ASN 145 HB2 0.11 0.24 0.13 -0.04 2.88 3.32 2yujA14 ASN 145 HB3 -0.13 -0.16 -0.03 -0.04 2.79 2.43 2yujA14 ASN 145 HD21 0.01 0.04 -0.27 -0.04 7.03 6.78 2yujA14 ASN 145 HD22 0.03 -0.05 0.00 -0.04 7.74 7.68 2yujA14 PHE 146 H 0.41 0.18 -0.09 -0.55 8.34 8.29 2yujA14 PHE 146 HA 0.10 -0.18 0.79 -0.75 4.62 4.58 2yujA14 PHE 146 HB2 0.03 0.03 0.16 -0.04 3.15 3.32 2yujA14 PHE 146 HB3 0.09 0.10 0.10 -0.04 3.06 3.31 2yujA14 PHE 146 HD2 0.07 0.13 0.09 -0.04 7.28 7.53 2yujA14 PHE 146 HE2 -0.42 0.01 -0.04 -0.04 7.38 6.90 2yujA14 PHE 146 HZ -0.59 0.08 -0.17 -0.04 7.32 6.59 2yujA14 ALA 147 H 0.17 0.03 0.26 -0.55 8.40 8.31 2yujA14 ALA 147 HA 0.11 0.35 0.78 -0.75 4.34 4.82 2yujA14 ALA 147 HB3 0.08 -0.01 -0.01 -0.04 1.41 1.42 2yujA14 CYS 148 H 0.19 0.03 0.22 -0.55 8.50 8.39 2yujA14 CYS 148 HA 0.08 0.29 1.05 -0.75 4.58 5.24 2yujA14 CYS 148 HB2 0.08 -0.13 -0.23 -0.04 2.97 2.66 2yujA14 CYS 148 HB3 0.16 0.33 -0.02 -0.04 2.97 3.39 2yujA14 LEU 149 H 0.05 0.34 0.34 -0.55 8.37 8.56 2yujA14 LEU 149 HA 0.13 0.16 0.80 -0.75 4.35 4.69 2yujA14 LEU 149 HB2 0.00 -0.01 -0.00 -0.04 1.64 1.59 2yujA14 LEU 149 HB3 -0.03 -0.03 0.03 -0.04 1.64 1.57 2yujA14 LEU 149 HG 0.10 0.04 -0.53 -0.04 1.64 1.21 2yujA14 LEU 149 HD13 0.10 -0.01 -0.10 -0.04 0.93 0.88 2yujA14 LEU 149 HD23 0.03 -0.02 0.05 -0.04 0.89 0.91 2yujA14 THR 150 H 0.04 0.18 0.12 -0.55 8.28 8.07 2yujA14 THR 150 HA 0.02 0.37 0.68 -0.75 4.39 4.70 2yujA14 THR 150 HB 0.10 0.09 -0.13 -0.04 4.32 4.33 2yujA14 THR 150 HG23 0.12 0.02 -0.19 -0.04 1.22 1.14 2yujA14 THR 151 H -0.02 0.14 0.09 -0.55 8.28 7.94 2yujA14 THR 151 HA -0.08 0.02 0.30 -0.75 4.39 3.87 2yujA14 THR 151 HB -0.02 -0.04 0.19 -0.04 4.32 4.41 2yujA14 THR 151 HG23 -0.04 0.03 -0.05 -0.04 1.22 1.12 2yujA14 GLY 152 H -0.05 0.33 0.42 -0.55 8.43 8.58 2yujA14 GLY 152 HA2 -0.00 -0.02 0.35 -0.51 4.01 3.82 2yujA14 GLY 152 HA3 0.01 0.15 0.85 -0.51 4.01 4.51 2yujA14 ASP 153 H 0.01 0.02 0.29 -0.55 8.40 8.17 2yujA14 ASP 153 HA 0.10 0.20 0.89 -0.75 4.63 5.06 2yujA14 ASP 153 HB2 0.09 0.03 0.13 -0.04 2.71 2.93 2yujA14 ASP 153 HB3 0.23 -0.02 -0.07 -0.04 2.70 2.81 2yujA14 VAL 154 H 0.14 0.22 0.14 -0.55 8.24 8.19 2yujA14 VAL 154 HA 0.03 0.24 0.82 -0.75 4.13 4.46 2yujA14 VAL 154 HB 0.15 -0.00 0.22 -0.04 2.12 2.45 2yujA14 VAL 154 HG13 0.05 -0.02 -0.07 -0.04 0.97 0.90 2yujA14 VAL 154 HG23 0.06 0.01 0.03 -0.04 0.95 1.01 2yujA14 ILE 155 H -0.10 0.40 0.27 -0.55 8.25 8.27 2yujA14 ILE 155 HA -0.82 0.13 0.86 -0.75 4.18 3.58 2yujA14 ILE 155 HB -0.79 0.07 -0.08 -0.04 1.89 1.06 2yujA14 ILE 155 HG12 -0.14 0.03 0.02 -0.04 1.49 1.36 2yujA14 ILE 155 HG13 -0.24 -0.07 0.14 -0.04 1.21 1.01 2yujA14 ILE 155 HG23 -0.38 0.02 -0.11 -0.04 0.93 0.42 2yujA14 ILE 155 HD13 -0.48 -0.00 -0.07 -0.04 0.88 0.29 2yujA14 ALA 156 H -0.55 0.15 0.12 -0.55 8.40 7.58 2yujA14 ALA 156 HA -0.07 0.17 0.69 -0.75 4.34 4.38 2yujA14 ALA 156 HB3 0.04 -0.02 0.07 -0.04 1.41 1.45 2yujA14 ILE 157 H 0.03 0.39 0.24 -0.55 8.25 8.37 2yujA14 ILE 157 HA 0.07 0.28 0.99 -0.75 4.18 4.77 2yujA14 ILE 157 HB 0.12 -0.01 0.03 -0.04 1.89 1.98 2yujA14 ILE 157 HG12 0.03 0.06 -0.02 -0.04 1.49 1.52 2yujA14 ILE 157 HG13 0.26 -0.13 0.00 -0.04 1.21 1.31 2yujA14 ILE 157 HG23 -0.07 0.05 -0.18 -0.04 0.93 0.69 2yujA14 ILE 157 HD13 0.08 -0.01 -0.09 -0.04 0.88 0.82 2yujA14 ASN 158 H 0.16 0.33 0.19 -0.55 8.53 8.67 2yujA14 ASN 158 HA 0.20 0.24 0.78 -0.75 4.76 5.22 2yujA14 ASN 158 HB2 0.10 0.05 -0.32 -0.04 2.88 2.66 2yujA14 ASN 158 HB3 0.09 0.04 -0.03 -0.04 2.79 2.85 2yujA14 ASN 158 HD21 0.04 0.05 -0.17 -0.04 7.03 6.91 2yujA14 ASN 158 HD22 0.01 -0.01 -0.22 -0.04 7.74 7.49 2yujA14 TYR 159 H -0.07 0.01 0.15 -0.55 8.29 7.83 2yujA14 TYR 159 HA 0.04 0.22 0.75 -0.75 4.56 4.82 2yujA14 TYR 159 HB2 0.02 0.05 0.04 -0.04 3.06 3.12 2yujA14 TYR 159 HB3 0.03 0.12 -0.14 -0.04 2.98 2.95 2yujA14 TYR 159 HD2 0.02 0.00 -0.16 -0.04 7.15 6.97 2yujA14 TYR 159 HE2 -0.22 0.03 -0.02 -0.04 6.85 6.60 2yujA14 ASN 160 H -1.19 0.10 0.15 -0.55 8.53 7.05 2yujA14 ASN 160 HA -0.11 0.27 0.80 -0.75 4.76 4.97 2yujA14 ASN 160 HB2 -0.32 0.02 0.07 -0.04 2.88 2.61 2yujA14 ASN 160 HB3 -0.49 -0.01 0.16 -0.04 2.79 2.40 2yujA14 ASN 160 HD21 -0.07 -0.03 0.05 -0.04 7.03 6.95 2yujA14 ASN 160 HD22 -0.03 0.03 0.03 -0.04 7.74 7.73 2yujA14 GLU 161 H -0.08 0.22 -0.56 -0.55 8.60 7.63 2yujA14 GLU 161 HA -0.03 0.03 0.20 -0.75 4.29 3.74 2yujA14 GLU 161 HB2 -0.04 0.02 -0.47 -0.04 2.09 1.55 2yujA14 GLU 161 HB3 -0.04 0.04 0.24 -0.04 1.99 2.18 2yujA14 GLU 161 HG2 -0.02 -0.02 0.04 -0.04 2.34 2.30 2yujA14 GLU 161 HG3 -0.02 0.02 -0.03 -0.04 2.34 2.27 2yujA14 LYS 162 H -0.10 -0.12 -0.35 -0.55 8.42 7.29 2yujA14 LYS 162 HA -0.09 0.18 0.75 -0.75 4.32 4.40 2yujA14 LYS 162 HB2 -0.06 -0.10 -0.05 -0.04 1.87 1.62 2yujA14 LYS 162 HB3 -0.42 -0.01 -0.11 -0.04 1.79 1.21 2yujA14 LYS 162 HG2 -0.10 0.28 -0.15 -0.04 1.46 1.45 2yujA14 LYS 162 HG3 -0.09 0.07 -0.15 -0.04 1.46 1.25 2yujA14 LYS 162 HD2 -0.11 0.02 -0.03 -0.04 1.69 1.54 2yujA14 LYS 162 HD3 -0.27 -0.06 -0.06 -0.04 1.68 1.24 2yujA14 LYS 162 HE2 -0.19 -0.04 -0.04 -0.04 2.99 2.68 2yujA14 LYS 162 HE3 -0.18 -0.03 0.02 -0.04 2.99 2.76 2yujA14 ILE 163 H -0.05 0.19 0.02 -0.55 8.25 7.86 2yujA14 ILE 163 HA 0.10 0.31 0.68 -0.75 4.18 4.52 2yujA14 ILE 163 HB 0.02 -0.02 0.19 -0.04 1.89 2.03 2yujA14 ILE 163 HG12 0.05 0.01 -0.05 -0.04 1.49 1.46 2yujA14 ILE 163 HG13 0.04 -0.06 -0.15 -0.04 1.21 1.00 2yujA14 ILE 163 HG23 0.08 0.04 -0.11 -0.04 0.93 0.90 2yujA14 ILE 163 HD13 -0.00 0.01 -0.03 -0.04 0.88 0.82 2yujA14 TYR 164 H 0.39 0.47 0.34 -0.55 8.29 8.94 2yujA14 TYR 164 HA 0.09 -0.01 0.41 -0.75 4.56 4.29 2yujA14 TYR 164 HB2 0.23 0.05 0.10 -0.04 3.06 3.40 2yujA14 TYR 164 HB3 0.26 -0.01 0.04 -0.04 2.98 3.23 2yujA14 TYR 164 HD2 0.24 0.08 0.03 -0.04 7.15 7.46 2yujA14 TYR 164 HE2 -0.10 0.03 -0.24 -0.04 6.85 6.50 2yujA14 GLU 165 H 0.16 0.05 0.22 -0.55 8.60 8.49 2yujA14 GLU 165 HA 0.02 0.24 0.96 -0.75 4.29 4.76 2yujA14 GLU 165 HB2 0.04 -0.16 0.13 -0.04 2.09 2.06 2yujA14 GLU 165 HB3 0.02 0.06 0.03 -0.04 1.99 2.07 2yujA14 GLU 165 HG2 0.03 0.05 -0.03 -0.04 2.34 2.35 2yujA14 GLU 165 HG3 0.04 0.14 -0.27 -0.04 2.34 2.21 2yujA14 LEU 166 H -0.06 0.34 0.18 -0.55 8.37 8.29 2yujA14 LEU 166 HA -0.10 -0.02 0.79 -0.75 4.35 4.26 2yujA14 LEU 166 HB2 -0.23 0.22 -0.00 -0.04 1.64 1.59 2yujA14 LEU 166 HB3 -0.17 -0.01 -0.04 -0.04 1.64 1.39 2yujA14 LEU 166 HG -0.50 0.12 -0.06 -0.04 1.64 1.15 2yujA14 LEU 166 HD13 -0.62 0.01 -0.11 -0.04 0.93 0.16 2yujA14 LEU 166 HD23 -0.39 -0.01 -0.05 -0.04 0.89 0.40 2yujA14 ARG 167 H 0.00 0.14 0.06 -0.55 8.46 8.10 2yujA14 ARG 167 HA 0.00 0.30 0.90 -0.75 4.34 4.79 2yujA14 ARG 167 HB2 0.01 -0.02 -0.18 -0.04 1.90 1.66 2yujA14 ARG 167 HB3 0.00 0.07 0.08 -0.04 1.80 1.91 2yujA14 ARG 167 HG2 -0.01 0.01 -0.20 -0.04 1.67 1.43 2yujA14 ARG 167 HG3 0.02 -0.01 -0.19 -0.04 1.67 1.45 2yujA14 ARG 167 HD2 0.02 -0.01 -0.08 -0.04 3.22 3.11 2yujA14 ARG 167 HD3 0.01 0.00 -0.09 -0.04 3.22 3.10 2yujA14 VAL 168 H -0.03 0.40 0.28 -0.55 8.24 8.33 2yujA14 VAL 168 HA -0.48 0.11 0.71 -0.75 4.13 3.72 2yujA14 VAL 168 HB -0.13 -0.06 0.33 -0.04 2.12 2.22 2yujA14 VAL 168 HG13 -0.45 0.01 -0.19 -0.04 0.97 0.29 2yujA14 VAL 168 HG23 -0.10 0.01 0.12 -0.04 0.95 0.94 2yujA14 MET 169 H -0.22 0.19 0.28 -0.55 8.47 8.18 2yujA14 MET 169 HA -0.06 0.07 0.41 -0.75 4.52 4.18 2yujA14 MET 169 HB2 -0.09 -0.05 -0.19 -0.04 2.15 1.78 2yujA14 MET 169 HB3 -0.04 0.00 -0.15 -0.04 2.03 1.81 2yujA14 MET 169 HG2 -0.02 0.01 -0.06 -0.04 2.63 2.52 2yujA14 MET 169 HG3 0.00 0.04 -0.10 -0.04 2.56 2.46 2yujA14 MET 169 HE3 -0.01 0.00 0.02 -0.04 2.10 2.07 2yujA14 GLU 170 H -0.19 0.30 0.10 -0.55 8.60 8.26 2yujA14 GLU 170 HA -0.06 0.16 0.60 -0.75 4.29 4.24 2yujA14 GLU 170 HB2 0.01 -0.04 -0.31 -0.04 2.09 1.70 2yujA14 GLU 170 HB3 0.09 -0.01 -0.16 -0.04 1.99 1.87 2yujA14 GLU 170 HG2 0.01 0.00 -0.03 -0.04 2.34 2.28 2yujA14 GLU 170 HG3 -0.01 0.05 0.14 -0.04 2.34 2.47 2yujA14 THR 171 H -0.02 0.26 0.09 -0.55 8.28 8.06 2yujA14 THR 171 HA -0.05 0.28 0.74 -0.75 4.39 4.61 2yujA14 THR 171 HB -0.07 0.14 -0.13 -0.04 4.32 4.23 2yujA14 THR 171 HG23 -0.22 0.00 -0.02 -0.04 1.22 0.94 2yujA14 LYS 172 H 0.04 0.38 0.23 -0.55 8.42 8.51 2yujA14 LYS 172 HA 0.00 0.27 0.67 -0.75 4.32 4.51 2yujA14 LYS 172 HB2 0.11 -0.16 0.16 -0.04 1.87 1.93 2yujA14 LYS 172 HB3 0.02 0.03 0.08 -0.04 1.79 1.89 2yujA14 LYS 172 HG2 -0.01 0.15 -0.01 -0.04 1.46 1.54 2yujA14 LYS 172 HG3 0.05 -0.03 -0.24 -0.04 1.46 1.20 2yujA14 LYS 172 HD2 -0.06 -0.03 -0.04 -0.04 1.69 1.51 2yujA14 LYS 172 HD3 -0.03 0.01 -0.00 -0.04 1.68 1.61 2yujA14 LYS 172 HE2 -0.09 0.04 -0.05 -0.04 2.99 2.85 2yujA14 LYS 172 HE3 -0.26 -0.01 -0.06 -0.04 2.99 2.61 2yujA14 PRO 173 HA -0.00 0.04 0.39 -0.51 4.44 4.36 2yujA14 PRO 173 HB2 -0.01 0.05 -0.01 -0.04 2.28 2.27 2yujA14 PRO 173 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 2yujA14 PRO 173 HG2 -0.02 0.03 0.05 -0.04 2.03 2.05 2yujA14 PRO 173 HG3 -0.01 0.07 0.07 -0.04 2.03 2.11 2yujA14 PRO 173 HD2 -0.02 0.16 0.19 -0.04 3.68 3.97 2yujA14 PRO 173 HD3 -0.00 0.14 0.22 -0.04 3.65 3.97 2yujA14 ASP 174 H -0.02 0.22 -0.16 -0.55 8.40 7.89 2yujA14 ASP 174 HA -0.02 0.24 0.91 -0.75 4.63 5.00 2yujA14 ASP 174 HB2 -0.03 0.00 -0.05 -0.04 2.71 2.59 2yujA14 ASP 174 HB3 -0.05 0.00 -0.04 -0.04 2.70 2.57 2yujA14 LYS 175 H -0.02 0.14 0.13 -0.55 8.42 8.11 2yujA14 LYS 175 HA -0.03 0.05 0.39 -0.75 4.32 3.98 2yujA14 LYS 175 HB2 0.01 -0.05 0.09 -0.04 1.87 1.87 2yujA14 LYS 175 HB3 -0.00 0.08 0.17 -0.04 1.79 1.99 2yujA14 LYS 175 HG2 -0.02 -0.15 0.17 -0.04 1.46 1.42 2yujA14 LYS 175 HG3 0.02 0.03 -0.02 -0.04 1.46 1.46 2yujA14 LYS 175 HD2 0.04 0.07 0.02 -0.04 1.69 1.77 2yujA14 LYS 175 HD3 0.01 0.02 0.08 -0.04 1.68 1.75 2yujA14 LYS 175 HE2 0.01 -0.00 0.05 -0.04 2.99 3.01 2yujA14 LYS 175 HE3 0.04 -0.03 0.02 -0.04 2.99 2.98 2yujA14 ALA 176 H -0.10 0.02 -0.16 -0.55 8.40 7.62 2yujA14 ALA 176 HA -0.14 0.42 0.85 -0.75 4.34 4.70 2yujA14 ALA 176 HB3 -0.69 -0.02 0.02 -0.04 1.41 0.68 2yujA14 VAL 177 H -0.06 0.36 0.24 -0.55 8.24 8.22 2yujA14 VAL 177 HA -0.06 0.18 0.89 -0.75 4.13 4.39 2yujA14 VAL 177 HB -0.02 -0.01 -0.08 -0.04 2.12 1.97 2yujA14 VAL 177 HG13 -0.04 0.00 -0.52 -0.04 0.97 0.37 2yujA14 VAL 177 HG23 -0.02 -0.03 -0.05 -0.04 0.95 0.81 2yujA14 SER 178 H -0.03 0.55 -0.04 -0.55 8.46 8.39 2yujA14 SER 178 HA 0.00 0.24 0.81 -0.75 4.49 4.79 2yujA14 SER 178 HB2 -0.04 -0.08 -0.15 -0.04 3.95 3.64 2yujA14 SER 178 HB3 -0.02 -0.02 -0.08 -0.04 3.93 3.76 2yujA14 ILE 179 H 0.04 0.36 -0.00 -0.55 8.25 8.09 2yujA14 ILE 179 HA 0.02 -0.02 0.51 -0.75 4.18 3.93 2yujA14 ILE 179 HB 0.04 -0.01 -0.02 -0.04 1.89 1.86 2yujA14 ILE 179 HG12 0.07 -0.08 -0.22 -0.04 1.49 1.22 2yujA14 ILE 179 HG13 0.08 0.22 -0.16 -0.04 1.21 1.31 2yujA14 ILE 179 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.75 2yujA14 ILE 179 HD13 0.09 0.05 -0.05 -0.04 0.88 0.93 2yujA14 ILE 180 H 0.03 0.35 -0.02 -0.55 8.25 8.06 2yujA14 ILE 180 HA 0.06 0.22 0.92 -0.75 4.18 4.62 2yujA14 ILE 180 HB 0.06 0.01 0.15 -0.04 1.89 2.07 2yujA14 ILE 180 HG12 0.06 0.06 -0.18 -0.04 1.49 1.39 2yujA14 ILE 180 HG13 0.03 -0.03 -0.49 -0.04 1.21 0.68 2yujA14 ILE 180 HG23 0.12 -0.00 -0.05 -0.04 0.93 0.96 2yujA14 ILE 180 HD13 0.00 -0.02 -0.07 -0.04 0.88 0.75 2yujA14 GLU 181 H 0.04 0.23 -0.07 -0.55 8.60 8.26 2yujA14 GLU 181 HA 0.03 -0.01 0.36 -0.75 4.29 3.92 2yujA14 GLU 181 HB2 0.04 0.03 -0.42 -0.04 2.09 1.70 2yujA14 GLU 181 HB3 0.03 0.00 0.21 -0.04 1.99 2.19 2yujA14 GLU 181 HG2 0.02 -0.02 0.00 -0.04 2.34 2.30 2yujA14 GLU 181 HG3 0.02 -0.01 0.04 -0.04 2.34 2.35 2yujA14 CYS 182 H 0.02 0.22 0.09 -0.55 8.50 8.28 2yujA14 CYS 182 HA 0.01 0.11 0.46 -0.75 4.58 4.41 2yujA14 CYS 182 HB2 0.02 0.05 -0.54 -0.04 2.97 2.46 2yujA14 CYS 182 HB3 0.01 0.01 -0.22 -0.04 2.97 2.73 2yujA14 ASP 183 H 0.01 0.20 0.11 -0.55 8.40 8.18 2yujA14 ASP 183 HA 0.01 0.15 0.99 -0.75 4.63 5.03 2yujA14 ASP 183 HB2 0.01 -0.01 0.15 -0.04 2.71 2.81 2yujA14 ASP 183 HB3 0.01 0.04 0.00 -0.04 2.70 2.71 2yujA14 MET 184 H 0.00 0.18 0.15 -0.55 8.47 8.26 2yujA14 MET 184 HA 0.01 0.21 0.87 -0.75 4.52 4.86 2yujA14 MET 184 HB2 -0.00 0.01 -0.22 -0.04 2.15 1.90 2yujA14 MET 184 HB3 0.01 0.32 -0.15 -0.04 2.03 2.17 2yujA14 MET 184 HG2 -0.01 -0.05 -0.09 -0.04 2.63 2.44 2yujA14 MET 184 HG3 -0.03 -0.08 -0.36 -0.04 2.56 2.05 2yujA14 MET 184 HE3 0.01 -0.00 -0.13 -0.04 2.10 1.95 2yujA14 ASN 185 H 0.02 0.85 0.27 -0.55 8.53 9.12 2yujA14 ASN 185 HA 0.00 0.13 0.95 -0.75 4.76 5.09 2yujA14 ASN 185 HB2 0.06 -0.01 0.07 -0.04 2.88 2.96 2yujA14 ASN 185 HB3 0.13 -0.02 0.24 -0.04 2.79 3.10 2yujA14 ASN 185 HD21 0.06 -0.04 -0.40 -0.04 7.03 6.60 2yujA14 ASN 185 HD22 0.08 -0.02 -0.09 -0.04 7.74 7.67 2yujA14 VAL 186 H -0.05 0.19 0.11 -0.55 8.24 7.94 2yujA14 VAL 186 HA -0.27 0.13 0.73 -0.75 4.13 3.97 2yujA14 VAL 186 HB -0.09 -0.04 0.06 -0.04 2.12 2.01 2yujA14 VAL 186 HG13 -0.17 0.02 -0.02 -0.04 0.97 0.76 2yujA14 VAL 186 HG23 -0.05 0.00 -0.06 -0.04 0.95 0.80 2yujA14 ASP 187 H -0.38 0.81 0.47 -0.55 8.40 8.75 2yujA14 ASP 187 HA -0.03 0.18 0.92 -0.75 4.63 4.94 2yujA14 ASP 187 HB2 -0.31 0.04 -0.13 -0.04 2.71 2.27 2yujA14 ASP 187 HB3 -0.13 -0.05 -0.06 -0.04 2.70 2.43 2yujA14 PHE 188 H 0.15 0.22 0.21 -0.55 8.34 8.36 2yujA14 PHE 188 HA 0.04 0.19 1.03 -0.75 4.62 5.12 2yujA14 PHE 188 HB2 0.03 -0.01 0.07 -0.04 3.15 3.19 2yujA14 PHE 188 HB3 0.04 0.03 -0.05 -0.04 3.06 3.04 2yujA14 PHE 188 HD2 0.04 0.02 -0.07 -0.04 7.28 7.22 2yujA14 PHE 188 HE2 0.04 -0.05 -0.10 -0.04 7.38 7.23 2yujA14 PHE 188 HZ 0.12 0.03 -0.41 -0.04 7.32 7.01 2yujA14 ASP 189 H 0.21 0.39 0.20 -0.55 8.40 8.65 2yujA14 ASP 189 HA 0.10 0.15 0.90 -0.75 4.63 5.03 2yujA14 ASP 189 HB2 0.05 -0.06 -0.14 -0.04 2.71 2.52 2yujA14 ASP 189 HB3 0.05 0.00 0.14 -0.04 2.70 2.86 2yujA14 ALA 190 H 0.09 0.30 -0.03 -0.55 8.40 8.22 2yujA14 ALA 190 HA 0.06 0.15 0.28 -0.75 4.34 4.08 2yujA14 ALA 190 HB3 0.09 0.03 -0.03 -0.04 1.41 1.46