============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 22 1.040 16.350 39.863 -15.975 -99.200 -91.000 TRP6 22 1.020 17.526 38.010 -15.057 -99.200 -91.000 TYR 43 0.840 19.713 30.872 -3.230 -99.200 -91.000 TYR 44 0.840 24.018 38.063 -7.992 -99.200 -91.000 TYR 54 0.840 15.526 25.412 -16.081 -99.200 -91.000 TYR 57 0.840 12.685 29.320 -11.763 -99.200 -91.000 TYR 58 0.840 12.817 34.067 -10.341 -99.200 -91.000 HIS 65 0.900 12.109 29.067 -6.624 -99.200 -91.000 PHE 77 1.000 10.368 32.605 3.253 -99.200 -91.000 PHE 88 1.000 12.522 39.579 -13.001 -99.200 -91.000 HIS 108 0.900 12.951 23.275 2.783 -99.200 -91.000 PHE 120 1.000 3.344 39.206 -2.419 -99.200 -91.000 TYR 149 0.840 -4.335 29.931 -0.274 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oqtD1 ALA 0 HA 0.06 0.02 0.03 -0.75 4.34 3.70 2oqtD1 ALA 0 HB3 0.04 -0.01 0.00 -0.04 1.41 1.40 2oqtD1 ASN 2 HA 0.02 -0.03 0.28 -0.75 4.76 4.27 2oqtD1 ASN 2 HB2 0.02 0.09 0.03 -0.04 2.88 2.98 2oqtD1 ASN 2 HB3 0.02 -0.07 0.07 -0.04 2.79 2.77 2oqtD1 ASN 2 HD21 -0.01 0.05 0.02 -0.04 7.03 7.05 2oqtD1 ASN 2 HD22 0.01 0.07 0.02 -0.04 7.74 7.80 2oqtD1 LEU 3 H -0.07 0.15 0.09 -0.55 8.37 8.00 2oqtD1 LEU 3 HA -0.18 0.14 0.37 -0.75 4.35 3.92 2oqtD1 LEU 3 HB2 -0.44 0.05 0.04 -0.04 1.64 1.25 2oqtD1 LEU 3 HB3 -0.18 -0.02 0.10 -0.04 1.64 1.49 2oqtD1 LEU 3 HG -0.20 0.00 -0.34 -0.04 1.64 1.06 2oqtD1 LEU 3 HD13 -0.66 0.00 -0.07 -0.04 0.93 0.16 2oqtD1 LEU 3 HD23 -0.26 0.02 -0.11 -0.04 0.89 0.50 2oqtD1 LYS 4 H -0.06 0.12 -0.03 -0.55 8.42 7.90 2oqtD1 LYS 4 HA -0.04 0.12 0.44 -0.75 4.32 4.08 2oqtD1 LYS 4 HB2 -0.04 0.04 0.04 -0.04 1.87 1.87 2oqtD1 LYS 4 HB3 -0.02 -0.05 0.03 -0.04 1.79 1.71 2oqtD1 LYS 4 HG2 -0.03 -0.03 0.07 -0.04 1.46 1.43 2oqtD1 LYS 4 HG3 -0.03 0.16 0.02 -0.04 1.46 1.57 2oqtD1 LYS 4 HD2 -0.01 -0.04 -0.21 -0.04 1.69 1.39 2oqtD1 LYS 4 HD3 -0.01 -0.02 -0.07 -0.04 1.68 1.53 2oqtD1 LYS 4 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 2oqtD1 LYS 4 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 2oqtD1 GLN 5 H -0.00 0.07 -0.23 -0.55 8.47 7.76 2oqtD1 GLN 5 HA 0.01 0.02 0.43 -0.75 4.36 4.07 2oqtD1 GLN 5 HB2 0.01 -0.05 0.06 -0.04 2.15 2.13 2oqtD1 GLN 5 HB3 0.03 0.20 0.01 -0.04 2.02 2.22 2oqtD1 GLN 5 HG2 0.01 0.04 -0.00 -0.04 2.40 2.41 2oqtD1 GLN 5 HG3 0.02 0.00 -0.04 -0.04 2.39 2.33 2oqtD1 GLN 5 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.93 2oqtD1 GLN 5 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 2oqtD1 ALA 6 H 0.06 0.67 -0.13 -0.55 8.40 8.45 2oqtD1 ALA 6 HA 0.08 0.02 0.45 -0.75 4.34 4.13 2oqtD1 ALA 6 HB3 0.27 -0.01 0.10 -0.04 1.41 1.73 2oqtD1 LEU 7 H 0.04 0.54 -0.24 -0.55 8.37 8.16 2oqtD1 LEU 7 HA 0.06 0.11 0.42 -0.75 4.35 4.19 2oqtD1 LEU 7 HB2 0.00 0.11 0.09 -0.04 1.64 1.81 2oqtD1 LEU 7 HB3 0.02 -0.13 -0.01 -0.04 1.64 1.48 2oqtD1 LEU 7 HG -0.01 0.29 -0.01 -0.04 1.64 1.87 2oqtD1 LEU 7 HD13 -0.03 -0.03 -0.13 -0.04 0.93 0.69 2oqtD1 LEU 7 HD23 0.08 0.03 -0.35 -0.04 0.89 0.60 2oqtD1 ILE 8 H 0.02 0.40 -0.12 -0.55 8.25 7.99 2oqtD1 ILE 8 HA 0.01 0.03 0.65 -0.75 4.18 4.11 2oqtD1 ILE 8 HB 0.01 0.04 0.20 -0.04 1.89 2.10 2oqtD1 ILE 8 HG12 0.00 -0.04 0.02 -0.04 1.49 1.43 2oqtD1 ILE 8 HG13 0.00 0.08 -0.02 -0.04 1.21 1.24 2oqtD1 ILE 8 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 2oqtD1 ILE 8 HD13 -0.00 -0.03 -0.07 -0.04 0.88 0.73 2oqtD1 ASP 9 H 0.02 0.85 0.13 -0.55 8.40 8.85 2oqtD1 ASP 9 HA 0.01 -0.02 0.40 -0.75 4.63 4.26 2oqtD1 ASP 9 HB2 0.02 0.10 0.14 -0.04 2.71 2.94 2oqtD1 ASP 9 HB3 0.01 -0.01 0.04 -0.04 2.70 2.70 2oqtD1 ASN 10 H 0.03 0.24 -0.45 -0.55 8.53 7.81 2oqtD1 ASN 10 HA 0.01 0.21 0.94 -0.75 4.76 5.17 2oqtD1 ASN 10 HB2 0.04 0.11 0.10 -0.04 2.88 3.09 2oqtD1 ASN 10 HB3 0.02 -0.04 0.07 -0.04 2.79 2.80 2oqtD1 ASN 10 HD21 0.01 -0.05 0.03 -0.04 7.03 6.98 2oqtD1 ASN 10 HD22 0.04 0.63 0.18 -0.04 7.74 8.55 2oqtD1 ASN 11 H 0.02 0.30 -0.25 -0.55 8.53 8.06 2oqtD1 ASN 11 HA 0.01 -0.02 0.44 -0.75 4.76 4.44 2oqtD1 ASN 11 HB2 0.01 0.12 -0.12 -0.04 2.88 2.85 2oqtD1 ASN 11 HB3 0.01 -0.08 0.29 -0.04 2.79 2.97 2oqtD1 ASN 11 HD21 0.01 -0.07 0.04 -0.04 7.03 6.97 2oqtD1 ASN 11 HD22 0.01 -0.04 0.06 -0.04 7.74 7.73 2oqtD1 SER 12 H 0.03 0.29 -0.01 -0.55 8.46 8.22 2oqtD1 SER 12 HA 0.03 0.23 0.46 -0.75 4.49 4.46 2oqtD1 SER 12 HB2 0.05 -0.18 0.14 -0.04 3.95 3.93 2oqtD1 SER 12 HB3 0.04 0.13 -0.17 -0.04 3.93 3.89 2oqtD1 ILE 13 H 0.02 0.09 -0.09 -0.55 8.25 7.72 2oqtD1 ILE 13 HA 0.03 0.33 0.92 -0.75 4.18 4.70 2oqtD1 ILE 13 HB 0.01 -0.06 0.13 -0.04 1.89 1.93 2oqtD1 ILE 13 HG12 0.01 0.05 -0.01 -0.04 1.49 1.49 2oqtD1 ILE 13 HG13 0.02 -0.06 -0.02 -0.04 1.21 1.11 2oqtD1 ILE 13 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.78 2oqtD1 ILE 13 HD13 -0.00 -0.03 0.01 -0.04 0.88 0.81 2oqtD1 ARG 14 H 0.03 0.69 0.50 -0.55 8.46 9.12 2oqtD1 ARG 14 HA 0.02 0.15 0.78 -0.75 4.34 4.53 2oqtD1 ARG 14 HB2 0.03 -0.06 0.09 -0.04 1.90 1.91 2oqtD1 ARG 14 HB3 0.02 -0.05 0.03 -0.04 1.80 1.76 2oqtD1 ARG 14 HG2 0.02 0.05 -0.57 -0.04 1.67 1.13 2oqtD1 ARG 14 HG3 0.02 -0.02 -0.08 -0.04 1.67 1.55 2oqtD1 ARG 14 HD2 0.01 -0.10 0.02 -0.04 3.22 3.11 2oqtD1 ARG 14 HD3 0.01 0.12 0.09 -0.04 3.22 3.40 2oqtD1 LEU 15 H 0.01 0.20 0.11 -0.55 8.37 8.15 2oqtD1 LEU 15 HA 0.02 0.08 0.95 -0.75 4.35 4.65 2oqtD1 LEU 15 HB2 0.01 -0.03 0.09 -0.04 1.64 1.67 2oqtD1 LEU 15 HB3 0.01 0.22 -0.01 -0.04 1.64 1.82 2oqtD1 LEU 15 HG 0.01 -0.17 -0.30 -0.04 1.64 1.15 2oqtD1 LEU 15 HD13 0.01 0.00 -0.45 -0.04 0.93 0.45 2oqtD1 LEU 15 HD23 0.01 0.04 -0.20 -0.04 0.89 0.70 2oqtD1 GLY 16 H 0.03 0.22 0.26 -0.55 8.43 8.39 2oqtD1 GLY 16 HA2 0.02 0.03 0.11 -0.51 4.01 3.67 2oqtD1 GLY 16 HA3 0.02 0.02 0.24 -0.51 4.01 3.77 2oqtD1 LEU 17 H 0.02 0.21 -0.10 -0.55 8.37 7.95 2oqtD1 LEU 17 HA 0.01 0.12 0.65 -0.75 4.35 4.37 2oqtD1 LEU 17 HB2 0.02 -0.03 -0.09 -0.04 1.64 1.50 2oqtD1 LEU 17 HB3 0.01 -0.07 0.09 -0.04 1.64 1.63 2oqtD1 LEU 17 HG 0.02 0.02 -0.26 -0.04 1.64 1.38 2oqtD1 LEU 17 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.81 2oqtD1 LEU 17 HD23 0.01 0.03 -0.10 -0.04 0.89 0.79 2oqtD1 SER 18 H 0.01 0.23 0.11 -0.55 8.46 8.27 2oqtD1 SER 18 HA 0.02 0.03 0.79 -0.75 4.49 4.58 2oqtD1 SER 18 HB2 0.01 -0.01 -0.10 -0.04 3.95 3.81 2oqtD1 SER 18 HB3 0.01 0.09 -0.09 -0.04 3.93 3.90 2oqtD1 ALA 19 H 0.02 0.38 0.19 -0.55 8.40 8.44 2oqtD1 ALA 19 HA -0.01 0.12 0.81 -0.75 4.34 4.50 2oqtD1 ALA 19 HB3 0.00 0.01 -0.12 -0.04 1.41 1.26 2oqtD1 ASP 20 H -0.03 0.10 0.15 -0.55 8.40 8.08 2oqtD1 ASP 20 HA -0.00 0.28 0.87 -0.75 4.63 5.02 2oqtD1 ASP 20 HB2 -0.03 -0.02 0.06 -0.04 2.71 2.68 2oqtD1 ASP 20 HB3 -0.01 0.05 0.13 -0.04 2.70 2.83 2oqtD1 THR 21 H -0.07 0.00 0.09 -0.55 8.28 7.76 2oqtD1 THR 21 HA -0.09 0.39 0.90 -0.75 4.39 4.84 2oqtD1 THR 21 HB -0.40 -0.18 0.09 -0.04 4.32 3.79 2oqtD1 THR 21 HG23 -0.15 0.06 -0.01 -0.04 1.22 1.08 2oqtD1 TRP 22 H -0.16 0.31 0.14 -0.55 7.97 7.71 2oqtD1 TRP 22 HA -0.40 0.15 0.44 -0.75 4.62 4.06 2oqtD1 TRP 22 HB2 -2.21 0.04 -0.02 -0.04 3.23 1.01 2oqtD1 TRP 22 HB3 -1.00 0.27 -0.00 -0.04 3.23 2.46 2oqtD1 TRP 22 HD1 -0.24 0.20 0.11 -0.04 7.22 7.24 2oqtD1 TRP 22 HE1 -0.08 0.07 0.01 -0.04 10.20 10.17 2oqtD1 TRP 22 HE3 -0.06 -0.03 -0.44 -0.04 7.59 7.01 2oqtD1 TRP 22 HZ2 -0.02 0.08 -0.05 -0.04 7.44 7.41 2oqtD1 TRP 22 HZ3 0.09 -0.01 -0.11 -0.04 7.13 7.06 2oqtD1 TRP 22 HH2 0.02 0.12 -0.04 -0.04 7.19 7.25 2oqtD1 GLN 23 H -1.13 0.12 -0.09 -0.55 8.47 6.83 2oqtD1 GLN 23 HA -0.31 0.12 0.48 -0.75 4.36 3.89 2oqtD1 GLN 23 HB2 -0.49 -0.01 0.01 -0.04 2.15 1.62 2oqtD1 GLN 23 HB3 -0.34 0.06 -0.00 -0.04 2.02 1.69 2oqtD1 GLN 23 HG2 -0.76 0.08 -0.00 -0.04 2.40 1.68 2oqtD1 GLN 23 HG3 -2.41 0.02 -0.01 -0.04 2.39 -0.05 2oqtD1 GLN 23 HE21 -0.49 0.04 0.02 -0.04 6.97 6.51 2oqtD1 GLN 23 HE22 -0.62 0.06 -0.00 -0.04 7.69 7.09 2oqtD1 GLU 24 H -0.20 0.03 -0.31 -0.55 8.60 7.57 2oqtD1 GLU 24 HA -0.07 0.10 0.44 -0.75 4.29 4.01 2oqtD1 GLU 24 HB2 -0.09 -0.16 0.19 -0.04 2.09 1.98 2oqtD1 GLU 24 HB3 -0.04 0.07 0.02 -0.04 1.99 2.00 2oqtD1 GLU 24 HG2 -0.05 0.11 0.07 -0.04 2.34 2.43 2oqtD1 GLU 24 HG3 -0.08 0.02 0.03 -0.04 2.34 2.27 2oqtD1 ALA 25 H -0.01 0.39 -0.29 -0.55 8.40 7.95 2oqtD1 ALA 25 HA 0.06 0.05 0.28 -0.75 4.34 3.97 2oqtD1 ALA 25 HB3 0.14 0.04 -0.00 -0.04 1.41 1.55 2oqtD1 VAL 26 H 0.19 0.59 -0.11 -0.55 8.24 8.36 2oqtD1 VAL 26 HA 0.19 0.10 0.46 -0.75 4.13 4.12 2oqtD1 VAL 26 HB 0.30 0.03 0.09 -0.04 2.12 2.50 2oqtD1 VAL 26 HG13 0.24 -0.02 -0.17 -0.04 0.97 0.98 2oqtD1 VAL 26 HG23 0.55 0.09 -0.05 -0.04 0.95 1.50 2oqtD1 ARG 27 H 0.05 0.53 -0.22 -0.55 8.46 8.27 2oqtD1 ARG 27 HA -0.55 -0.04 0.33 -0.75 4.34 3.32 2oqtD1 ARG 27 HB2 -0.23 0.09 0.12 -0.04 1.90 1.83 2oqtD1 ARG 27 HB3 -0.18 0.12 0.09 -0.04 1.80 1.79 2oqtD1 ARG 27 HG2 -0.47 -0.00 -0.06 -0.04 1.67 1.10 2oqtD1 ARG 27 HG3 -1.47 -0.06 0.01 -0.04 1.67 0.11 2oqtD1 ARG 27 HD2 -0.17 0.04 -0.04 -0.04 3.22 3.01 2oqtD1 ARG 27 HD3 -0.21 -0.01 -0.03 -0.04 3.22 2.92 2oqtD1 LEU 28 H -0.04 0.49 -0.24 -0.55 8.37 8.03 2oqtD1 LEU 28 HA -0.05 0.02 0.47 -0.75 4.35 4.04 2oqtD1 LEU 28 HB2 0.01 0.09 0.03 -0.04 1.64 1.73 2oqtD1 LEU 28 HB3 0.00 -0.01 -0.03 -0.04 1.64 1.56 2oqtD1 LEU 28 HG -0.04 0.24 0.05 -0.04 1.64 1.85 2oqtD1 LEU 28 HD13 -0.01 -0.03 -0.16 -0.04 0.93 0.69 2oqtD1 LEU 28 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.76 2oqtD1 ALA 29 H 0.05 0.32 -0.38 -0.55 8.40 7.84 2oqtD1 ALA 29 HA 0.06 0.05 0.34 -0.75 4.34 4.03 2oqtD1 ALA 29 HB3 0.10 -0.02 0.04 -0.04 1.41 1.49 2oqtD1 VAL 30 H 0.03 0.57 -0.16 -0.55 8.24 8.13 2oqtD1 VAL 30 HA 0.09 0.14 0.55 -0.75 4.13 4.15 2oqtD1 VAL 30 HB 0.05 0.01 0.00 -0.04 2.12 2.15 2oqtD1 VAL 30 HG13 0.19 -0.07 -0.21 -0.04 0.97 0.85 2oqtD1 VAL 30 HG23 0.10 0.04 -0.12 -0.04 0.95 0.93 2oqtD1 GLN 31 H -0.04 0.55 -0.14 -0.55 8.47 8.29 2oqtD1 GLN 31 HA -0.03 -0.15 0.31 -0.75 4.36 3.74 2oqtD1 GLN 31 HB2 -0.09 0.14 0.17 -0.04 2.15 2.33 2oqtD1 GLN 31 HB3 -0.03 0.18 0.10 -0.04 2.02 2.23 2oqtD1 GLN 31 HG2 -0.04 -0.00 -0.01 -0.04 2.40 2.31 2oqtD1 GLN 31 HG3 -0.02 0.01 -0.14 -0.04 2.39 2.20 2oqtD1 GLN 31 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.88 2oqtD1 GLN 31 HE22 -0.01 0.04 0.00 -0.04 7.69 7.68 2oqtD1 PRO 32 HA 0.01 0.04 0.34 -0.51 4.44 4.32 2oqtD1 PRO 32 HB2 0.04 0.02 -0.06 -0.04 2.28 2.24 2oqtD1 PRO 32 HB3 0.03 0.06 0.04 -0.04 2.02 2.11 2oqtD1 PRO 32 HG2 0.04 0.08 -0.03 -0.04 2.03 2.08 2oqtD1 PRO 32 HG3 0.02 -0.03 -0.04 -0.04 2.03 1.94 2oqtD1 PRO 32 HD2 0.04 0.24 -0.68 -0.04 3.68 3.24 2oqtD1 PRO 32 HD3 0.01 0.36 -0.13 -0.04 3.65 3.85 2oqtD1 LEU 33 H 0.04 0.69 -0.39 -0.55 8.37 8.16 2oqtD1 LEU 33 HA 0.02 0.21 0.53 -0.75 4.35 4.35 2oqtD1 LEU 33 HB2 0.07 0.15 -0.02 -0.04 1.64 1.80 2oqtD1 LEU 33 HB3 0.03 -0.15 -0.18 -0.04 1.64 1.30 2oqtD1 LEU 33 HG -0.00 -0.04 -0.20 -0.04 1.64 1.35 2oqtD1 LEU 33 HD13 0.04 0.05 -0.30 -0.04 0.93 0.68 2oqtD1 LEU 33 HD23 0.05 -0.01 -0.36 -0.04 0.89 0.53 2oqtD1 ILE 34 H 0.03 0.30 -0.11 -0.55 8.25 7.92 2oqtD1 ILE 34 HA 0.02 0.29 0.77 -0.75 4.18 4.51 2oqtD1 ILE 34 HB 0.01 0.14 0.13 -0.04 1.89 2.13 2oqtD1 ILE 34 HG12 0.06 -0.08 -0.38 -0.04 1.49 1.05 2oqtD1 ILE 34 HG13 0.05 0.10 -0.22 -0.04 1.21 1.10 2oqtD1 ILE 34 HG23 0.02 0.00 -0.01 -0.04 0.93 0.90 2oqtD1 ILE 34 HD13 0.03 -0.04 -0.13 -0.04 0.88 0.70 2oqtD1 ASP 35 H 0.01 0.65 0.04 -0.55 8.40 8.55 2oqtD1 ASP 35 HA 0.00 -0.05 0.28 -0.75 4.63 4.11 2oqtD1 ASP 35 HB2 0.01 0.23 0.02 -0.04 2.71 2.93 2oqtD1 ASP 35 HB3 0.00 -0.03 0.14 -0.04 2.70 2.77 2oqtD1 SER 36 H 0.01 -0.16 -2.00 -0.55 8.46 5.76 2oqtD1 SER 36 HA 0.01 0.21 0.57 -0.75 4.49 4.52 2oqtD1 SER 36 HB2 0.01 0.36 0.14 -0.04 3.95 4.42 2oqtD1 SER 36 HB3 0.01 -0.19 0.06 -0.04 3.93 3.76 2oqtD1 LYS 37 H 0.01 0.54 0.05 -0.55 8.42 8.46 2oqtD1 LYS 37 HA 0.00 0.00 0.37 -0.75 4.32 3.95 2oqtD1 LYS 37 HB2 -0.00 0.15 0.25 -0.04 1.87 2.23 2oqtD1 LYS 37 HB3 -0.00 -0.10 0.18 -0.04 1.79 1.83 2oqtD1 LYS 37 HG2 0.00 0.07 -0.50 -0.04 1.46 0.99 2oqtD1 LYS 37 HG3 0.00 -0.05 -0.05 -0.04 1.46 1.32 2oqtD1 LYS 37 HD2 0.00 -0.02 0.03 -0.04 1.69 1.67 2oqtD1 LYS 37 HD3 0.00 0.04 -0.09 -0.04 1.68 1.59 2oqtD1 LYS 37 HE2 0.00 -0.01 0.00 -0.04 2.99 2.95 2oqtD1 LYS 37 HE3 0.00 -0.06 0.00 -0.04 2.99 2.89 2oqtD1 ALA 38 H -0.00 0.14 -0.43 -0.55 8.40 7.56 2oqtD1 ALA 38 HA -0.03 0.06 0.45 -0.75 4.34 4.06 2oqtD1 ALA 38 HB3 -0.03 0.02 -0.04 -0.04 1.41 1.32 2oqtD1 VAL 39 H -0.00 0.53 -0.01 -0.55 8.24 8.20 2oqtD1 VAL 39 HA -0.04 0.25 0.76 -0.75 4.13 4.35 2oqtD1 VAL 39 HB -0.01 -0.14 0.10 -0.04 2.12 2.03 2oqtD1 VAL 39 HG13 -0.17 0.00 -0.26 -0.04 0.97 0.50 2oqtD1 VAL 39 HG23 0.13 -0.04 -0.43 -0.04 0.95 0.57 2oqtD1 THR 40 H 0.07 0.22 0.26 -0.55 8.28 8.29 2oqtD1 THR 40 HA 0.05 0.21 0.78 -0.75 4.39 4.68 2oqtD1 THR 40 HB 0.05 0.23 0.17 -0.04 4.32 4.72 2oqtD1 THR 40 HG23 0.07 -0.09 -0.07 -0.04 1.22 1.09 2oqtD1 SER 41 H 0.08 0.30 0.15 -0.55 8.46 8.45 2oqtD1 SER 41 HA 0.20 0.07 0.29 -0.75 4.49 4.29 2oqtD1 SER 41 HB2 0.24 0.01 0.10 -0.04 3.95 4.26 2oqtD1 SER 41 HB3 0.09 0.10 0.11 -0.04 3.93 4.19 2oqtD1 ALA 42 H 0.10 0.06 -0.79 -0.55 8.40 7.23 2oqtD1 ALA 42 HA 0.06 0.11 0.39 -0.75 4.34 4.14 2oqtD1 ALA 42 HB3 0.07 0.03 -0.02 -0.04 1.41 1.45 2oqtD1 TYR 43 H 0.22 0.62 -0.04 -0.55 8.29 8.54 2oqtD1 TYR 43 HA 0.04 -0.02 0.28 -0.75 4.56 4.11 2oqtD1 TYR 43 HB2 0.04 -0.03 0.03 -0.04 3.06 3.05 2oqtD1 TYR 43 HB3 0.06 0.09 0.01 -0.04 2.98 3.11 2oqtD1 TYR 43 HD2 0.04 -0.04 -0.16 -0.04 7.15 6.96 2oqtD1 TYR 43 HE2 0.03 0.03 -0.14 -0.04 6.85 6.74 2oqtD1 TYR 44 H 0.26 0.21 -0.19 -0.55 8.29 8.01 2oqtD1 TYR 44 HA -0.08 0.06 0.38 -0.75 4.56 4.17 2oqtD1 TYR 44 HB2 0.02 0.03 0.00 -0.04 3.06 3.08 2oqtD1 TYR 44 HB3 0.03 0.04 0.11 -0.04 2.98 3.11 2oqtD1 TYR 44 HD2 0.00 0.01 -0.07 -0.04 7.15 7.05 2oqtD1 TYR 44 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.75 2oqtD1 ASP 45 H -0.07 0.57 -0.27 -0.55 8.40 8.08 2oqtD1 ASP 45 HA -0.52 -0.03 0.33 -0.75 4.63 3.66 2oqtD1 ASP 45 HB2 -0.06 0.07 0.20 -0.04 2.71 2.88 2oqtD1 ASP 45 HB3 -0.11 -0.03 0.05 -0.04 2.70 2.57 2oqtD1 ALA 46 H -0.07 0.42 -0.27 -0.55 8.40 7.94 2oqtD1 ALA 46 HA -0.02 0.02 0.47 -0.75 4.34 4.06 2oqtD1 ALA 46 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 2oqtD1 ILE 47 H -0.23 0.63 -0.06 -0.55 8.25 8.05 2oqtD1 ILE 47 HA -0.06 0.04 0.37 -0.75 4.18 3.78 2oqtD1 ILE 47 HB -0.13 0.13 0.10 -0.04 1.89 1.94 2oqtD1 ILE 47 HG12 -0.34 -0.03 -0.31 -0.04 1.49 0.77 2oqtD1 ILE 47 HG13 -0.53 -0.10 -0.20 -0.04 1.21 0.33 2oqtD1 ILE 47 HG23 -0.08 -0.00 -0.17 -0.04 0.93 0.64 2oqtD1 ILE 47 HD13 -0.59 0.03 -0.25 -0.04 0.88 0.03 2oqtD1 ILE 48 H -0.07 0.46 -0.18 -0.55 8.25 7.92 2oqtD1 ILE 48 HA 0.40 -0.00 0.31 -0.75 4.18 4.14 2oqtD1 ILE 48 HB -0.13 0.10 0.08 -0.04 1.89 1.90 2oqtD1 ILE 48 HG12 -0.06 0.06 0.02 -0.04 1.49 1.48 2oqtD1 ILE 48 HG13 -0.52 0.01 -0.07 -0.04 1.21 0.59 2oqtD1 ILE 48 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.72 2oqtD1 ILE 48 HD13 0.04 -0.01 -0.01 -0.04 0.88 0.86 2oqtD1 ALA 49 H -0.02 0.49 -0.07 -0.55 8.40 8.26 2oqtD1 ALA 49 HA 0.03 0.01 0.50 -0.75 4.34 4.12 2oqtD1 ALA 49 HB3 -0.01 0.04 0.14 -0.04 1.41 1.54 2oqtD1 SER 50 H 0.08 0.61 -0.16 -0.55 8.46 8.44 2oqtD1 SER 50 HA 0.10 -0.01 0.43 -0.75 4.49 4.25 2oqtD1 SER 50 HB2 0.20 0.19 0.26 -0.04 3.95 4.57 2oqtD1 SER 50 HB3 0.39 -0.02 0.06 -0.04 3.93 4.33 2oqtD1 THR 51 H 0.21 0.65 0.02 -0.55 8.28 8.62 2oqtD1 THR 51 HA 0.14 0.16 0.39 -0.75 4.39 4.32 2oqtD1 THR 51 HB 0.17 0.03 0.04 -0.04 4.32 4.51 2oqtD1 THR 51 HG23 -0.69 -0.04 -0.16 -0.04 1.22 0.29 2oqtD1 GLU 52 H 0.16 0.58 -0.23 -0.55 8.60 8.56 2oqtD1 GLU 52 HA 0.12 -0.00 0.54 -0.75 4.29 4.19 2oqtD1 GLU 52 HB2 0.13 0.17 0.19 -0.04 2.09 2.54 2oqtD1 GLU 52 HB3 0.06 -0.01 -0.01 -0.04 1.99 1.99 2oqtD1 GLU 52 HG2 0.14 -0.02 0.04 -0.04 2.34 2.47 2oqtD1 GLU 52 HG3 0.37 -0.06 0.02 -0.04 2.34 2.63 2oqtD1 LYS 53 H -0.04 0.45 -0.02 -0.55 8.42 8.25 2oqtD1 LYS 53 HA -0.15 0.04 0.60 -0.75 4.32 4.05 2oqtD1 LYS 53 HB2 -0.22 -0.01 0.15 -0.04 1.87 1.74 2oqtD1 LYS 53 HB3 -0.56 0.05 0.20 -0.04 1.79 1.45 2oqtD1 LYS 53 HG2 -1.16 -0.00 -0.06 -0.04 1.46 0.20 2oqtD1 LYS 53 HG3 -0.34 -0.01 0.09 -0.04 1.46 1.16 2oqtD1 LYS 53 HD2 -0.20 -0.03 0.02 -0.04 1.69 1.43 2oqtD1 LYS 53 HD3 -0.18 -0.02 0.03 -0.04 1.68 1.47 2oqtD1 LYS 53 HE2 -0.12 -0.04 -0.01 -0.04 2.99 2.78 2oqtD1 LYS 53 HE3 -0.44 0.03 0.01 -0.04 2.99 2.55 2oqtD1 TYR 54 H 0.04 0.60 0.01 -0.55 8.29 8.39 2oqtD1 TYR 54 HA 0.00 0.16 0.72 -0.75 4.56 4.69 2oqtD1 TYR 54 HB2 0.12 0.10 0.11 -0.04 3.06 3.35 2oqtD1 TYR 54 HB3 -0.01 -0.07 0.14 -0.04 2.98 3.01 2oqtD1 TYR 54 HD2 -0.06 0.04 0.03 -0.04 7.15 7.12 2oqtD1 TYR 54 HE2 -0.05 -0.04 0.00 -0.04 6.85 6.72 2oqtD1 GLY 55 H 0.03 0.27 -0.21 -0.55 8.43 7.97 2oqtD1 GLY 55 HA2 -0.10 0.01 0.40 -0.51 4.01 3.81 2oqtD1 GLY 55 HA3 -0.03 0.11 0.69 -0.51 4.01 4.27 2oqtD1 PRO 56 HA -0.88 0.06 0.42 -0.51 4.44 3.53 2oqtD1 PRO 56 HB2 -0.67 0.02 0.16 -0.04 2.28 1.75 2oqtD1 PRO 56 HB3 -0.43 -0.09 0.07 -0.04 2.02 1.54 2oqtD1 PRO 56 HG2 -0.25 0.14 -0.02 -0.04 2.03 1.86 2oqtD1 PRO 56 HG3 -0.21 -0.10 -0.09 -0.04 2.03 1.60 2oqtD1 PRO 56 HD2 -0.14 0.22 0.07 -0.04 3.68 3.80 2oqtD1 PRO 56 HD3 -0.21 0.06 0.12 -0.04 3.65 3.58 2oqtD1 TYR 57 H -0.16 0.58 -0.12 -0.55 8.29 8.05 2oqtD1 TYR 57 HA -0.14 0.10 0.23 -0.75 4.56 3.99 2oqtD1 TYR 57 HB2 -0.05 -0.01 0.02 -0.04 3.06 2.98 2oqtD1 TYR 57 HB3 -0.07 0.11 0.02 -0.04 2.98 3.00 2oqtD1 TYR 57 HD2 0.05 0.14 -0.14 -0.04 7.15 7.17 2oqtD1 TYR 57 HE2 -0.34 -0.03 -0.15 -0.04 6.85 6.29 2oqtD1 TYR 58 H -1.27 -0.02 -0.55 -0.55 8.29 5.90 2oqtD1 TYR 58 HA -0.05 0.20 0.44 -0.75 4.56 4.40 2oqtD1 TYR 58 HB2 -0.07 0.06 0.09 -0.04 3.06 3.10 2oqtD1 TYR 58 HB3 -0.42 -0.00 -0.04 -0.04 2.98 2.48 2oqtD1 TYR 58 HD2 -1.10 0.04 -0.10 -0.04 7.15 5.95 2oqtD1 TYR 58 HE2 -0.28 0.04 -0.06 -0.04 6.85 6.50 2oqtD1 VAL 59 H -0.47 0.49 -0.27 -0.55 8.24 7.44 2oqtD1 VAL 59 HA -0.24 0.06 0.74 -0.75 4.13 3.94 2oqtD1 VAL 59 HB -0.37 0.11 0.14 -0.04 2.12 1.95 2oqtD1 VAL 59 HG13 -0.24 -0.00 -0.17 -0.04 0.97 0.52 2oqtD1 VAL 59 HG23 -0.85 -0.03 -0.05 -0.04 0.95 -0.02 2oqtD1 LEU 60 H -0.14 0.20 0.05 -0.55 8.37 7.93 2oqtD1 LEU 60 HA -0.07 0.13 0.02 -0.75 4.35 3.68 2oqtD1 LEU 60 HB2 -0.15 0.03 0.08 -0.04 1.64 1.57 2oqtD1 LEU 60 HB3 -0.09 0.00 0.04 -0.04 1.64 1.56 2oqtD1 LEU 60 HG -0.02 -0.02 -0.05 -0.04 1.64 1.51 2oqtD1 LEU 60 HD13 0.02 0.09 -0.18 -0.04 0.93 0.82 2oqtD1 LEU 60 HD23 -0.05 0.01 -0.04 -0.04 0.89 0.77 2oqtD1 PRO 62 HA -0.06 -0.08 0.31 -0.51 4.44 4.10 2oqtD1 PRO 62 HB2 -0.03 -0.03 0.09 -0.04 2.28 2.28 2oqtD1 PRO 62 HB3 -0.02 -0.04 0.07 -0.04 2.02 1.99 2oqtD1 PRO 62 HG2 -0.03 -0.01 0.10 -0.04 2.03 2.06 2oqtD1 PRO 62 HG3 -0.03 -0.01 0.09 -0.04 2.03 2.04 2oqtD1 PRO 62 HD2 -0.05 0.05 0.57 -0.04 3.68 4.21 2oqtD1 PRO 62 HD3 -0.06 0.02 0.06 -0.04 3.65 3.63 2oqtD1 GLY 63 H -0.04 0.62 0.23 -0.55 8.43 8.69 2oqtD1 GLY 63 HA2 -0.00 -0.04 0.22 -0.51 4.01 3.67 2oqtD1 GLY 63 HA3 -0.01 0.12 0.50 -0.51 4.01 4.12 2oqtD1 ALA 65 HA -0.11 -0.01 0.19 -0.75 4.34 3.65 2oqtD1 ALA 65 HB3 -0.07 -0.03 -0.10 -0.04 1.41 1.17 2oqtD1 PRO 67 HA -1.46 -0.13 0.26 -0.51 4.44 2.60 2oqtD1 PRO 67 HB2 -0.09 -0.06 0.01 -0.04 2.28 2.10 2oqtD1 PRO 67 HB3 -0.26 -0.07 -0.07 -0.04 2.02 1.57 2oqtD1 PRO 67 HG2 0.03 0.01 -0.22 -0.04 2.03 1.80 2oqtD1 PRO 67 HG3 -0.03 -0.05 -0.22 -0.04 2.03 1.69 2oqtD1 PRO 67 HD2 0.02 0.10 0.36 -0.04 3.68 4.13 2oqtD1 PRO 67 HD3 0.01 -0.10 -4.19 -0.04 3.65 -0.67 2oqtD1 HIS 68 H -0.68 0.25 0.18 -0.55 8.41 7.62 2oqtD1 HIS 68 HA 0.02 0.16 0.43 -0.75 4.63 4.49 2oqtD1 HIS 68 HB2 0.14 -0.02 0.18 -0.04 3.26 3.52 2oqtD1 HIS 68 HB3 0.05 0.19 0.09 -0.04 3.20 3.49 2oqtD1 HIS 68 HD2 0.16 -0.05 -0.23 -0.04 6.97 6.81 2oqtD1 HIS 68 HE1 0.32 0.05 -0.14 -0.04 7.75 7.94 2oqtD1 ALA 69 H 0.31 0.33 0.23 -0.55 8.40 8.72 2oqtD1 ALA 69 HA 0.12 0.16 0.39 -0.75 4.34 4.25 2oqtD1 ALA 69 HB3 -0.03 0.01 -0.07 -0.04 1.41 1.28 2oqtD1 GLU 70 H 0.12 0.18 0.10 -0.55 8.60 8.45 2oqtD1 GLU 70 HA 0.13 0.11 0.04 -0.75 4.29 3.82 2oqtD1 GLU 70 HB2 0.08 0.05 0.14 -0.04 2.09 2.32 2oqtD1 GLU 70 HB3 0.09 -0.03 0.15 -0.04 1.99 2.16 2oqtD1 GLU 70 HG2 0.05 0.04 0.09 -0.04 2.34 2.49 2oqtD1 GLU 70 HG3 0.06 -0.04 0.17 -0.04 2.34 2.49 2oqtD1 ALA 71 H 0.35 0.21 -0.30 -0.55 8.40 8.11 2oqtD1 ALA 71 HA 0.03 -0.06 0.36 -0.75 4.34 3.92 2oqtD1 ALA 71 HB3 0.02 0.14 0.13 -0.04 1.41 1.66 2oqtD1 GLY 72 H 0.10 0.11 -0.82 -0.55 8.43 7.27 2oqtD1 GLY 72 HA2 0.05 0.11 0.26 -0.51 4.01 3.92 2oqtD1 GLY 72 HA3 0.07 -0.13 0.34 -0.51 4.01 3.78 2oqtD1 LEU 73 H 0.05 -0.00 0.13 -0.55 8.37 8.00 2oqtD1 LEU 73 HA 0.02 0.34 0.88 -0.75 4.35 4.83 2oqtD1 LEU 73 HB2 0.03 -0.09 0.06 -0.04 1.64 1.60 2oqtD1 LEU 73 HB3 0.02 0.04 0.07 -0.04 1.64 1.73 2oqtD1 LEU 73 HG 0.02 -0.06 -0.08 -0.04 1.64 1.48 2oqtD1 LEU 73 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.89 2oqtD1 LEU 73 HD23 0.01 0.04 -0.02 -0.04 0.89 0.89 2oqtD1 GLY 74 H 0.08 -0.01 -0.15 -0.55 8.43 7.81 2oqtD1 GLY 74 HA2 0.06 -0.04 0.33 -0.51 4.01 3.85 2oqtD1 GLY 74 HA3 0.12 -0.14 0.24 -0.51 4.01 3.73 2oqtD1 VAL 75 H -0.05 0.40 -0.38 -0.55 8.24 7.66 2oqtD1 VAL 75 HA -0.17 0.11 0.66 -0.75 4.13 3.98 2oqtD1 VAL 75 HB -0.14 0.11 0.03 -0.04 2.12 2.08 2oqtD1 VAL 75 HG13 -0.22 -0.03 -0.33 -0.04 0.97 0.35 2oqtD1 VAL 75 HG23 -0.56 -0.04 -0.04 -0.04 0.95 0.27 2oqtD1 ASN 76 H -0.08 0.55 0.37 -0.55 8.53 8.82 2oqtD1 ASN 76 HA -0.04 0.08 0.68 -0.75 4.76 4.73 2oqtD1 ASN 76 HB2 -0.03 0.21 0.08 -0.04 2.88 3.10 2oqtD1 ASN 76 HB3 -0.02 -0.08 0.12 -0.04 2.79 2.77 2oqtD1 ASN 76 HD21 -0.00 -0.16 -0.15 -0.04 7.03 6.68 2oqtD1 ASN 76 HD22 -0.01 0.41 -0.08 -0.04 7.74 8.01 2oqtD1 ARG 77 H -0.10 0.25 -0.00 -0.55 8.46 8.05 2oqtD1 ARG 77 HA -0.07 0.07 0.74 -0.75 4.34 4.33 2oqtD1 ARG 77 HB2 -0.06 -0.03 -0.05 -0.04 1.90 1.72 2oqtD1 ARG 77 HB3 -0.07 0.18 -0.24 -0.04 1.80 1.63 2oqtD1 ARG 77 HG2 -0.04 -0.02 0.08 -0.04 1.67 1.65 2oqtD1 ARG 77 HG3 -0.03 0.02 -0.15 -0.04 1.67 1.47 2oqtD1 ARG 77 HD2 -0.03 0.06 0.03 -0.04 3.22 3.23 2oqtD1 ARG 77 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 2oqtD1 ASN 78 H -0.11 0.12 0.14 -0.55 8.53 8.12 2oqtD1 ASN 78 HA -0.23 0.28 0.82 -0.75 4.76 4.87 2oqtD1 ASN 78 HB2 -0.16 0.05 0.12 -0.04 2.88 2.84 2oqtD1 ASN 78 HB3 -0.30 0.06 0.13 -0.04 2.79 2.64 2oqtD1 ASN 78 HD21 -0.11 -0.03 0.03 -0.04 7.03 6.88 2oqtD1 ASN 78 HD22 -0.11 0.07 0.11 -0.04 7.74 7.77 2oqtD1 ALA 79 H -0.28 0.60 0.34 -0.55 8.40 8.51 2oqtD1 ALA 79 HA -0.08 0.10 0.46 -0.75 4.34 4.07 2oqtD1 ALA 79 HB3 -0.06 0.03 -0.16 -0.04 1.41 1.19 2oqtD1 PHE 80 H 0.14 0.23 0.08 -0.55 8.34 8.24 2oqtD1 PHE 80 HA 0.03 0.27 0.74 -0.75 4.62 4.90 2oqtD1 PHE 80 HB2 0.01 -0.09 -0.01 -0.04 3.15 3.02 2oqtD1 PHE 80 HB3 0.02 0.11 -0.09 -0.04 3.06 3.06 2oqtD1 PHE 80 HD2 0.02 0.11 -0.07 -0.04 7.28 7.30 2oqtD1 PHE 80 HE2 0.01 0.01 -0.12 -0.04 7.38 7.24 2oqtD1 PHE 80 HZ 0.01 -0.03 -0.04 -0.04 7.32 7.22 2oqtD1 ALA 81 H 0.20 0.52 0.18 -0.55 8.40 8.75 2oqtD1 ALA 81 HA 0.10 0.15 0.66 -0.75 4.34 4.50 2oqtD1 ALA 81 HB3 0.08 0.00 0.04 -0.04 1.41 1.50 2oqtD1 LEU 82 H 0.07 0.61 0.21 -0.55 8.37 8.71 2oqtD1 LEU 82 HA 0.09 0.22 0.88 -0.75 4.35 4.80 2oqtD1 LEU 82 HB2 0.06 0.06 -0.19 -0.04 1.64 1.53 2oqtD1 LEU 82 HB3 0.04 -0.08 0.04 -0.04 1.64 1.59 2oqtD1 LEU 82 HG 0.02 -0.06 -0.11 -0.04 1.64 1.45 2oqtD1 LEU 82 HD13 0.08 -0.00 -0.22 -0.04 0.93 0.75 2oqtD1 LEU 82 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.78 2oqtD1 ILE 83 H 0.08 0.59 0.37 -0.55 8.25 8.74 2oqtD1 ILE 83 HA 0.05 0.38 1.17 -0.75 4.18 5.02 2oqtD1 ILE 83 HB 0.04 -0.03 0.04 -0.04 1.89 1.90 2oqtD1 ILE 83 HG12 0.06 -0.01 -0.19 -0.04 1.49 1.32 2oqtD1 ILE 83 HG13 0.08 0.04 0.09 -0.04 1.21 1.38 2oqtD1 ILE 83 HG23 0.04 0.03 -0.14 -0.04 0.93 0.82 2oqtD1 ILE 83 HD13 0.07 -0.02 -0.38 -0.04 0.88 0.51 2oqtD1 THR 84 H 0.04 0.44 0.37 -0.55 8.28 8.58 2oqtD1 THR 84 HA 0.06 0.16 0.75 -0.75 4.39 4.61 2oqtD1 THR 84 HB 0.03 -0.05 0.35 -0.04 4.32 4.62 2oqtD1 THR 84 HG23 0.03 0.01 0.07 -0.04 1.22 1.29 2oqtD1 LEU 85 H 0.06 0.72 0.37 -0.55 8.37 8.96 2oqtD1 LEU 85 HA 0.04 0.28 0.96 -0.75 4.35 4.88 2oqtD1 LEU 85 HB2 0.06 0.05 0.13 -0.04 1.64 1.84 2oqtD1 LEU 85 HB3 0.05 -0.10 0.13 -0.04 1.64 1.68 2oqtD1 LEU 85 HG 0.08 0.06 -0.21 -0.04 1.64 1.53 2oqtD1 LEU 85 HD13 0.10 0.01 -0.03 -0.04 0.93 0.97 2oqtD1 LEU 85 HD23 0.05 -0.04 -0.20 -0.04 0.89 0.66 2oqtD1 THR 86 H 0.03 0.33 0.32 -0.55 8.28 8.40 2oqtD1 THR 86 HA 0.02 0.14 0.57 -0.75 4.39 4.36 2oqtD1 THR 86 HB 0.02 0.08 0.08 -0.04 4.32 4.45 2oqtD1 THR 86 HG23 0.01 -0.03 -0.13 -0.04 1.22 1.03 2oqtD1 LYS 87 H 0.03 0.15 -0.15 -0.55 8.42 7.90 2oqtD1 LYS 87 HA 0.03 0.16 0.65 -0.75 4.32 4.41 2oqtD1 LYS 87 HB2 0.02 0.08 -0.30 -0.04 1.87 1.63 2oqtD1 LYS 87 HB3 0.02 -0.11 -0.01 -0.04 1.79 1.65 2oqtD1 LYS 87 HG2 0.03 0.10 -0.29 -0.04 1.46 1.25 2oqtD1 LYS 87 HG3 0.02 -0.00 -0.08 -0.04 1.46 1.36 2oqtD1 LYS 87 HD2 0.02 0.08 -0.11 -0.04 1.69 1.63 2oqtD1 LYS 87 HD3 0.01 -0.02 -0.09 -0.04 1.68 1.54 2oqtD1 LYS 87 HE2 0.01 -0.04 -0.11 -0.04 2.99 2.80 2oqtD1 LYS 87 HE3 0.01 0.04 -0.10 -0.04 2.99 2.90 2oqtD1 PRO 88 HA 0.07 0.22 0.52 -0.51 4.44 4.74 2oqtD1 PRO 88 HB2 0.05 -0.02 -0.06 -0.04 2.28 2.21 2oqtD1 PRO 88 HB3 0.05 -0.01 -0.11 -0.04 2.02 1.91 2oqtD1 PRO 88 HG2 0.03 0.00 0.09 -0.04 2.03 2.11 2oqtD1 PRO 88 HG3 0.03 0.03 0.03 -0.04 2.03 2.08 2oqtD1 PRO 88 HD2 0.03 0.09 0.18 -0.04 3.68 3.94 2oqtD1 PRO 88 HD3 0.03 0.18 0.08 -0.04 3.65 3.90 2oqtD1 VAL 89 H 0.09 0.23 0.31 -0.55 8.24 8.32 2oqtD1 VAL 89 HA 0.06 0.03 0.51 -0.75 4.13 3.97 2oqtD1 VAL 89 HB 0.16 0.10 0.05 -0.04 2.12 2.39 2oqtD1 VAL 89 HG13 0.02 -0.06 -0.46 -0.04 0.97 0.42 2oqtD1 VAL 89 HG23 0.04 0.00 -0.20 -0.04 0.95 0.75 2oqtD1 THR 90 H 0.07 0.13 0.12 -0.55 8.28 8.05 2oqtD1 THR 90 HA 0.15 0.22 0.68 -0.75 4.39 4.68 2oqtD1 THR 90 HB 0.07 -0.04 0.10 -0.04 4.32 4.41 2oqtD1 THR 90 HG23 0.07 -0.00 -0.13 -0.04 1.22 1.12 2oqtD1 PHE 91 H 0.26 0.60 0.13 -0.55 8.34 8.78 2oqtD1 PHE 91 HA -0.10 0.11 0.83 -0.75 4.62 4.71 2oqtD1 PHE 91 HB2 -0.18 0.16 0.09 -0.04 3.15 3.17 2oqtD1 PHE 91 HB3 -0.42 -0.05 0.09 -0.04 3.06 2.63 2oqtD1 PHE 91 HD2 -0.43 0.04 -0.13 -0.04 7.28 6.72 2oqtD1 PHE 91 HE2 0.06 0.03 -0.15 -0.04 7.38 7.28 2oqtD1 PHE 91 HZ 0.23 0.03 -0.15 -0.04 7.32 7.40 2oqtD1 SER 92 H -0.42 0.16 0.10 -0.55 8.46 7.75 2oqtD1 SER 92 HA 0.02 0.08 0.35 -0.75 4.49 4.18 2oqtD1 SER 92 HB2 -0.03 0.08 0.25 -0.04 3.95 4.21 2oqtD1 SER 92 HB3 0.02 -0.02 0.14 -0.04 3.93 4.02 2oqtD1 ASP 93 H -0.00 0.34 -0.46 -0.55 8.40 7.73 2oqtD1 ASP 93 HA -0.00 0.07 0.16 -0.75 4.63 4.09 2oqtD1 ASP 93 HB2 -0.03 0.00 0.24 -0.04 2.71 2.88 2oqtD1 ASP 93 HB3 -0.03 0.21 0.36 -0.04 2.70 3.19 2oqtD1 GLY 94 H 0.03 0.33 0.20 -0.55 8.43 8.45 2oqtD1 GLY 94 HA2 0.03 0.01 0.32 -0.51 4.01 3.86 2oqtD1 GLY 94 HA3 0.01 0.09 0.31 -0.51 4.01 3.92 2oqtD1 LYS 95 H 0.01 -0.05 -0.53 -0.55 8.42 7.30 2oqtD1 LYS 95 HA -0.01 0.12 0.54 -0.75 4.32 4.21 2oqtD1 LYS 95 HB2 -0.07 -0.15 0.03 -0.04 1.87 1.64 2oqtD1 LYS 95 HB3 -0.10 0.06 -0.05 -0.04 1.79 1.66 2oqtD1 LYS 95 HG2 -0.06 0.03 -0.02 -0.04 1.46 1.37 2oqtD1 LYS 95 HG3 -0.05 0.15 -0.08 -0.04 1.46 1.44 2oqtD1 LYS 95 HD2 -0.11 -0.04 -0.05 -0.04 1.69 1.45 2oqtD1 LYS 95 HD3 -0.16 0.01 -0.04 -0.04 1.68 1.45 2oqtD1 LYS 95 HE2 -0.07 -0.01 -0.04 -0.04 2.99 2.83 2oqtD1 LYS 95 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.84 2oqtD1 GLU 96 H 0.01 0.18 0.25 -0.55 8.60 8.49 2oqtD1 GLU 96 HA 0.09 0.19 0.58 -0.75 4.29 4.41 2oqtD1 GLU 96 HB2 0.02 -0.08 0.10 -0.04 2.09 2.09 2oqtD1 GLU 96 HB3 0.04 0.05 -0.05 -0.04 1.99 2.00 2oqtD1 GLU 96 HG2 0.03 0.11 0.03 -0.04 2.34 2.47 2oqtD1 GLU 96 HG3 0.02 -0.01 0.07 -0.04 2.34 2.37 2oqtD1 VAL 97 H 0.15 0.75 0.21 -0.55 8.24 8.80 2oqtD1 VAL 97 HA 0.01 -0.06 0.90 -0.75 4.13 4.23 2oqtD1 VAL 97 HB 0.35 -0.04 -0.07 -0.04 2.12 2.33 2oqtD1 VAL 97 HG13 0.04 0.02 -0.57 -0.04 0.97 0.41 2oqtD1 VAL 97 HG23 -0.28 -0.01 -0.33 -0.04 0.95 0.29 2oqtD1 SER 98 H 0.04 0.35 0.20 -0.55 8.46 8.51 2oqtD1 SER 98 HA 0.08 0.11 0.92 -0.75 4.49 4.84 2oqtD1 SER 98 HB2 0.04 -0.03 0.03 -0.04 3.95 3.95 2oqtD1 SER 98 HB3 0.05 0.06 -0.04 -0.04 3.93 3.96 2oqtD1 VAL 99 H 0.04 0.40 0.33 -0.55 8.24 8.47 2oqtD1 VAL 99 HA 0.09 0.25 1.10 -0.75 4.13 4.81 2oqtD1 VAL 99 HB 0.12 0.03 0.14 -0.04 2.12 2.37 2oqtD1 VAL 99 HG13 0.22 0.01 -0.12 -0.04 0.97 1.04 2oqtD1 VAL 99 HG23 0.14 -0.02 -0.05 -0.04 0.95 0.97 2oqtD1 LEU 100 H 0.10 0.64 0.25 -0.55 8.37 8.81 2oqtD1 LEU 100 HA 0.06 0.43 0.89 -0.75 4.35 4.97 2oqtD1 LEU 100 HB2 0.10 -0.06 0.06 -0.04 1.64 1.70 2oqtD1 LEU 100 HB3 0.11 -0.04 -0.15 -0.04 1.64 1.52 2oqtD1 LEU 100 HG 0.13 0.20 -0.42 -0.04 1.64 1.51 2oqtD1 LEU 100 HD13 0.13 -0.02 -0.41 -0.04 0.93 0.59 2oqtD1 LEU 100 HD23 0.30 -0.02 -0.31 -0.04 0.89 0.82 2oqtD1 LEU 101 H 0.08 0.71 0.15 -0.55 8.37 8.77 2oqtD1 LEU 101 HA 0.13 0.31 1.04 -0.75 4.35 5.08 2oqtD1 LEU 101 HB2 0.21 -0.06 0.08 -0.04 1.64 1.83 2oqtD1 LEU 101 HB3 0.16 -0.04 0.20 -0.04 1.64 1.93 2oqtD1 LEU 101 HG 0.10 0.04 0.10 -0.04 1.64 1.84 2oqtD1 LEU 101 HD13 0.09 -0.04 -0.03 -0.04 0.93 0.92 2oqtD1 LEU 101 HD23 0.13 0.02 -0.05 -0.04 0.89 0.95 2oqtD1 THR 102 H 0.12 0.16 -0.09 -0.55 8.28 7.91 2oqtD1 THR 102 HA 0.07 0.17 0.66 -0.75 4.39 4.53 2oqtD1 THR 102 HB 0.11 0.01 -0.00 -0.04 4.32 4.40 2oqtD1 THR 102 HG23 0.16 -0.04 -0.33 -0.04 1.22 0.97 2oqtD1 LEU 103 H 0.12 0.75 0.39 -0.55 8.37 9.08 2oqtD1 LEU 103 HA -0.16 0.23 0.96 -0.75 4.35 4.63 2oqtD1 LEU 103 HB2 0.10 0.08 -0.01 -0.04 1.64 1.76 2oqtD1 LEU 103 HB3 0.08 0.03 0.13 -0.04 1.64 1.83 2oqtD1 LEU 103 HG -0.09 -0.11 -0.40 -0.04 1.64 1.00 2oqtD1 LEU 103 HD13 -0.38 0.02 -0.12 -0.04 0.93 0.42 2oqtD1 LEU 103 HD23 -0.07 -0.03 -0.12 -0.04 0.89 0.63 2oqtD1 ALA 104 H -0.24 0.71 0.26 -0.55 8.40 8.58 2oqtD1 ALA 104 HA -0.19 0.04 0.91 -0.75 4.34 4.35 2oqtD1 ALA 104 HB3 -0.31 0.00 -0.03 -0.04 1.41 1.03 2oqtD1 ALA 105 H -0.15 0.22 0.15 -0.55 8.40 8.07 2oqtD1 ALA 105 HA -0.24 0.16 0.80 -0.75 4.34 4.30 2oqtD1 ALA 105 HB3 -0.09 0.00 -0.17 -0.04 1.41 1.12 2oqtD1 THR 106 H -0.12 0.17 0.05 -0.55 8.28 7.84 2oqtD1 THR 106 HA -0.01 0.19 0.55 -0.75 4.39 4.37 2oqtD1 THR 106 HB 0.02 0.04 0.06 -0.04 4.32 4.39 2oqtD1 THR 106 HG23 -0.05 0.04 -0.14 -0.04 1.22 1.02 2oqtD1 ASP 107 H 0.48 0.03 -0.23 -0.55 8.40 8.13 2oqtD1 ASP 107 HA 0.05 0.28 0.65 -0.75 4.63 4.85 2oqtD1 ASP 107 HB2 -0.26 -0.07 0.18 -0.04 2.71 2.52 2oqtD1 ASP 107 HB3 -0.06 0.00 0.08 -0.04 2.70 2.68 2oqtD1 PRO 108 HA 0.10 0.01 0.20 -0.51 4.44 4.25 2oqtD1 PRO 108 HB2 0.10 -0.01 -0.05 -0.04 2.28 2.29 2oqtD1 PRO 108 HB3 0.18 0.07 -0.08 -0.04 2.02 2.16 2oqtD1 PRO 108 HG2 0.11 -0.04 -0.25 -0.04 2.03 1.81 2oqtD1 PRO 108 HG3 0.11 0.15 -0.05 -0.04 2.03 2.21 2oqtD1 PRO 108 HD2 0.06 0.13 0.00 -0.04 3.68 3.83 2oqtD1 PRO 108 HD3 0.08 0.30 -0.46 -0.04 3.65 3.53 2oqtD1 SER 109 H 0.02 0.18 -0.14 -0.55 8.46 7.97 2oqtD1 SER 109 HA 0.01 0.11 0.35 -0.75 4.49 4.21 2oqtD1 SER 109 HB2 0.00 -0.02 0.06 -0.04 3.95 3.95 2oqtD1 SER 109 HB3 -0.02 0.03 -0.01 -0.04 3.93 3.89 2oqtD1 ILE 110 H -0.07 0.28 -0.43 -0.55 8.25 7.48 2oqtD1 ILE 110 HA -0.07 0.16 0.82 -0.75 4.18 4.33 2oqtD1 ILE 110 HB -0.34 0.15 0.15 -0.04 1.89 1.82 2oqtD1 ILE 110 HG12 -0.09 -0.08 -0.10 -0.04 1.49 1.17 2oqtD1 ILE 110 HG13 -0.12 0.02 -0.02 -0.04 1.21 1.06 2oqtD1 ILE 110 HG23 -0.24 0.00 -0.10 -0.04 0.93 0.55 2oqtD1 ILE 110 HD13 -0.05 0.04 -0.13 -0.04 0.88 0.70 2oqtD1 HIS 111 H -0.05 0.36 0.06 -0.55 8.41 8.24 2oqtD1 HIS 111 HA -0.00 0.10 0.12 -0.75 4.63 4.09 2oqtD1 HIS 111 HB2 -0.04 -0.05 -0.11 -0.04 3.26 3.03 2oqtD1 HIS 111 HB3 -0.05 0.07 -0.07 -0.04 3.20 3.11 2oqtD1 HIS 111 HD2 -0.00 0.08 -0.04 -0.04 6.97 6.96 2oqtD1 HIS 111 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.70 2oqtD1 THR 112 H 0.01 0.41 -0.16 -0.55 8.28 7.99 2oqtD1 THR 112 HA -0.03 0.09 0.41 -0.75 4.39 4.09 2oqtD1 THR 112 HB -0.13 0.04 -0.14 -0.04 4.32 4.05 2oqtD1 THR 112 HG23 -0.54 -0.01 -0.05 -0.04 1.22 0.59 2oqtD1 THR 113 H 0.00 0.15 -0.25 -0.55 8.28 7.63 2oqtD1 THR 113 HA 0.03 0.04 0.41 -0.75 4.39 4.12 2oqtD1 THR 113 HB 0.01 0.12 0.08 -0.04 4.32 4.49 2oqtD1 THR 113 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.16 2oqtD1 VAL 114 H 0.04 0.42 -0.17 -0.55 8.24 7.98 2oqtD1 VAL 114 HA 0.06 0.01 0.33 -0.75 4.13 3.78 2oqtD1 VAL 114 HB 0.14 0.08 0.10 -0.04 2.12 2.40 2oqtD1 VAL 114 HG13 0.12 0.00 -0.15 -0.04 0.97 0.90 2oqtD1 VAL 114 HG23 0.04 0.04 -0.02 -0.04 0.95 0.97 2oqtD1 ALA 115 H 0.10 0.41 -0.38 -0.55 8.40 7.99 2oqtD1 ALA 115 HA 0.18 -0.03 0.25 -0.75 4.34 3.98 2oqtD1 ALA 115 HB3 0.24 0.03 0.08 -0.04 1.41 1.72 2oqtD1 ILE 116 H 0.08 0.46 -0.55 -0.55 8.25 7.69 2oqtD1 ILE 116 HA 0.05 -0.06 0.02 -0.75 4.18 3.44 2oqtD1 ILE 116 HB 0.05 0.23 0.18 -0.04 1.89 2.31 2oqtD1 ILE 116 HG12 0.03 -0.05 -0.02 -0.04 1.49 1.41 2oqtD1 ILE 116 HG13 0.04 -0.05 -0.04 -0.04 1.21 1.12 2oqtD1 ILE 116 HG23 0.07 -0.02 -0.06 -0.04 0.93 0.88 2oqtD1 ILE 116 HD13 0.03 0.05 -0.16 -0.04 0.88 0.76 2oqtD1 PRO 117 HA 0.14 0.02 0.59 -0.51 4.44 4.67 2oqtD1 PRO 117 HB2 0.11 0.02 0.00 -0.04 2.28 2.37 2oqtD1 PRO 117 HB3 0.28 0.15 0.11 -0.04 2.02 2.52 2oqtD1 PRO 117 HG2 0.09 0.07 0.09 -0.04 2.03 2.23 2oqtD1 PRO 117 HG3 0.14 -0.01 0.09 -0.04 2.03 2.21 2oqtD1 PRO 117 HD2 0.08 0.36 -0.08 -0.04 3.68 4.00 2oqtD1 PRO 117 HD3 0.09 0.16 0.11 -0.04 3.65 3.97 2oqtD1 GLN 118 H 0.03 0.36 -0.16 -0.55 8.47 8.16 2oqtD1 GLN 118 HA -0.02 0.05 0.37 -0.75 4.36 4.00 2oqtD1 GLN 118 HB2 -0.09 0.12 0.13 -0.04 2.15 2.27 2oqtD1 GLN 118 HB3 -0.11 -0.08 0.05 -0.04 2.02 1.84 2oqtD1 GLN 118 HG2 -0.01 0.01 0.01 -0.04 2.40 2.37 2oqtD1 GLN 118 HG3 0.02 0.10 0.06 -0.04 2.39 2.53 2oqtD1 GLN 118 HE21 0.05 0.01 0.03 -0.04 6.97 7.02 2oqtD1 GLN 118 HE22 0.06 0.11 0.02 -0.04 7.69 7.83 2oqtD1 ILE 119 H -0.00 0.38 -0.09 -0.55 8.25 7.99 2oqtD1 ILE 119 HA 0.05 0.02 0.35 -0.75 4.18 3.85 2oqtD1 ILE 119 HB 0.05 0.07 0.05 -0.04 1.89 2.03 2oqtD1 ILE 119 HG12 0.11 0.03 -0.05 -0.04 1.49 1.54 2oqtD1 ILE 119 HG13 0.17 0.00 0.01 -0.04 1.21 1.35 2oqtD1 ILE 119 HG23 0.12 -0.00 -0.16 -0.04 0.93 0.84 2oqtD1 ILE 119 HD13 -0.09 0.02 -0.06 -0.04 0.88 0.71 2oqtD1 VAL 120 H -0.05 0.54 -0.22 -0.55 8.24 7.97 2oqtD1 VAL 120 HA -0.05 -0.01 0.37 -0.75 4.13 3.69 2oqtD1 VAL 120 HB -0.39 0.12 0.19 -0.04 2.12 1.99 2oqtD1 VAL 120 HG13 -1.00 -0.02 -0.14 -0.04 0.97 -0.24 2oqtD1 VAL 120 HG23 -0.13 0.01 0.00 -0.04 0.95 0.78 2oqtD1 ALA 121 H -0.12 0.83 -0.01 -0.55 8.40 8.54 2oqtD1 ALA 121 HA -0.07 -0.09 0.45 -0.75 4.34 3.88 2oqtD1 ALA 121 HB3 -0.02 0.07 0.11 -0.04 1.41 1.52 2oqtD1 LEU 122 H -0.12 0.59 -0.17 -0.55 8.37 8.13 2oqtD1 LEU 122 HA -0.20 -0.04 0.49 -0.75 4.35 3.85 2oqtD1 LEU 122 HB2 -0.24 -0.03 0.11 -0.04 1.64 1.44 2oqtD1 LEU 122 HB3 -0.41 0.14 0.18 -0.04 1.64 1.51 2oqtD1 LEU 122 HG -1.03 -0.02 -0.16 -0.04 1.64 0.39 2oqtD1 LEU 122 HD13 -0.26 -0.01 0.03 -0.04 0.93 0.65 2oqtD1 LEU 122 HD23 -0.33 -0.01 -0.03 -0.04 0.89 0.47 2oqtD1 PHE 123 H -0.02 0.59 0.02 -0.55 8.34 8.38 2oqtD1 PHE 123 HA -0.04 0.01 0.35 -0.75 4.62 4.19 2oqtD1 PHE 123 HB2 -0.06 0.06 0.08 -0.04 3.15 3.19 2oqtD1 PHE 123 HB3 -0.04 -0.08 0.16 -0.04 3.06 3.05 2oqtD1 PHE 123 HD2 -0.04 0.12 0.01 -0.04 7.28 7.33 2oqtD1 PHE 123 HE2 -0.02 -0.03 -0.05 -0.04 7.38 7.24 2oqtD1 PHE 123 HZ -0.01 -0.01 -0.09 -0.04 7.32 7.17 2oqtD1 GLU 124 H -0.04 0.29 -0.69 -0.55 8.60 7.61 2oqtD1 GLU 124 HA 0.01 0.07 0.81 -0.75 4.29 4.42 2oqtD1 GLU 124 HB2 -0.01 -0.13 0.07 -0.04 2.09 1.98 2oqtD1 GLU 124 HB3 -0.07 0.20 0.01 -0.04 1.99 2.10 2oqtD1 GLU 124 HG2 -0.04 0.37 0.06 -0.04 2.34 2.69 2oqtD1 GLU 124 HG3 -0.01 -0.11 -0.30 -0.04 2.34 1.89 2oqtD1 LEU 125 H -0.06 0.35 0.00 -0.55 8.37 8.12 2oqtD1 LEU 125 HA -0.02 -0.04 0.55 -0.75 4.35 4.08 2oqtD1 LEU 125 HB2 -0.07 0.07 0.04 -0.04 1.64 1.64 2oqtD1 LEU 125 HB3 -0.04 -0.02 -0.01 -0.04 1.64 1.52 2oqtD1 LEU 125 HG -0.08 0.15 0.15 -0.04 1.64 1.82 2oqtD1 LEU 125 HD13 -0.09 -0.02 -0.02 -0.04 0.93 0.75 2oqtD1 LEU 125 HD23 -0.04 -0.04 -0.10 -0.04 0.89 0.67 2oqtD1 ASP 126 H -0.01 0.06 0.12 -0.55 8.40 8.03 2oqtD1 ASP 126 HA 0.00 0.02 0.45 -0.75 4.63 4.35 2oqtD1 ASP 126 HB2 -0.00 0.00 -0.00 -0.04 2.71 2.67 2oqtD1 ASP 126 HB3 0.00 -0.02 0.08 -0.04 2.70 2.72 2oqtD1 ASN 127 H 0.01 0.13 0.17 -0.55 8.53 8.30 2oqtD1 ASN 127 HA 0.02 -0.02 0.32 -0.75 4.76 4.32 2oqtD1 ASN 127 HB2 0.00 0.13 -0.44 -0.04 2.88 2.54 2oqtD1 ASN 127 HB3 0.01 -0.06 0.15 -0.04 2.79 2.85 2oqtD1 ASN 127 HD21 0.01 0.02 -0.01 -0.04 7.03 7.00 2oqtD1 ASN 127 HD22 0.00 -0.05 -0.12 -0.04 7.74 7.53 2oqtD1 ALA 128 H 0.03 0.24 -0.13 -0.55 8.40 7.99 2oqtD1 ALA 128 HA -0.03 0.10 0.03 -0.75 4.34 3.69 2oqtD1 ALA 128 HB3 -0.01 0.08 -0.01 -0.04 1.41 1.42 2oqtD1 ILE 129 H 0.09 0.10 -0.05 -0.55 8.25 7.85 2oqtD1 ILE 129 HA 0.14 0.11 0.31 -0.75 4.18 3.99 2oqtD1 ILE 129 HB 0.06 -0.06 0.14 -0.04 1.89 2.00 2oqtD1 ILE 129 HG12 0.05 0.03 0.14 -0.04 1.49 1.68 2oqtD1 ILE 129 HG13 0.20 0.02 0.05 -0.04 1.21 1.44 2oqtD1 ILE 129 HG23 0.05 0.00 -0.11 -0.04 0.93 0.83 2oqtD1 ILE 129 HD13 0.10 0.01 0.09 -0.04 0.88 1.03 2oqtD1 GLU 130 H 0.04 0.05 -0.13 -0.55 8.60 8.02 2oqtD1 GLU 130 HA 0.03 0.02 0.28 -0.75 4.29 3.87 2oqtD1 GLU 130 HB2 0.02 0.11 0.02 -0.04 2.09 2.19 2oqtD1 GLU 130 HB3 0.01 0.01 -0.01 -0.04 1.99 1.97 2oqtD1 GLU 130 HG2 0.02 0.01 0.01 -0.04 2.34 2.33 2oqtD1 GLU 130 HG3 0.02 0.01 0.02 -0.04 2.34 2.36 2oqtD1 ARG 131 H 0.01 0.51 -0.33 -0.55 8.46 8.10 2oqtD1 ARG 131 HA 0.00 -0.05 0.30 -0.75 4.34 3.84 2oqtD1 ARG 131 HB2 -0.01 0.16 0.11 -0.04 1.90 2.12 2oqtD1 ARG 131 HB3 -0.02 -0.04 -0.08 -0.04 1.80 1.62 2oqtD1 ARG 131 HG2 -0.00 -0.12 -0.02 -0.04 1.67 1.49 2oqtD1 ARG 131 HG3 -0.01 0.12 -0.03 -0.04 1.67 1.71 2oqtD1 ARG 131 HD2 -0.02 -0.02 -0.09 -0.04 3.22 3.06 2oqtD1 ARG 131 HD3 -0.01 -0.09 -0.06 -0.04 3.22 3.02 2oqtD1 LEU 132 H 0.00 0.72 0.06 -0.55 8.37 8.60 2oqtD1 LEU 132 HA -0.01 -0.05 0.34 -0.75 4.35 3.88 2oqtD1 LEU 132 HB2 0.05 0.20 0.22 -0.04 1.64 2.06 2oqtD1 LEU 132 HB3 0.05 -0.05 -0.13 -0.04 1.64 1.47 2oqtD1 LEU 132 HG 0.02 -0.05 -0.07 -0.04 1.64 1.50 2oqtD1 LEU 132 HD13 -0.06 -0.02 -0.02 -0.04 0.93 0.80 2oqtD1 LEU 132 HD23 -0.11 0.02 -0.10 -0.04 0.89 0.66 2oqtD1 VAL 133 H 0.04 0.59 -0.03 -0.55 8.24 8.29 2oqtD1 VAL 133 HA 0.03 -0.04 0.51 -0.75 4.13 3.88 2oqtD1 VAL 133 HB 0.03 0.08 0.10 -0.04 2.12 2.29 2oqtD1 VAL 133 HG13 0.02 0.00 -0.10 -0.04 0.97 0.85 2oqtD1 VAL 133 HG23 0.05 0.00 -0.04 -0.04 0.95 0.92 2oqtD1 ALA 134 H 0.01 0.60 -0.24 -0.55 8.40 8.23 2oqtD1 ALA 134 HA 0.01 0.01 0.30 -0.75 4.34 3.90 2oqtD1 ALA 134 HB3 0.01 -0.04 0.09 -0.04 1.41 1.43 2oqtD1 CYS 135 H 0.01 0.43 -0.54 -0.55 8.50 7.85 2oqtD1 CYS 135 HA -0.00 -0.14 0.51 -0.75 4.58 4.20 2oqtD1 CYS 135 HB2 0.00 0.50 0.15 -0.04 2.97 3.58 2oqtD1 CYS 135 HB3 -0.00 -0.04 -0.18 -0.04 2.97 2.71 2oqtD1 GLN 136 H 0.00 -0.02 0.19 -0.55 8.47 8.09 2oqtD1 GLN 136 HA 0.00 0.25 0.78 -0.75 4.36 4.63 2oqtD1 GLN 136 HB2 0.00 -0.05 0.21 -0.04 2.15 2.27 2oqtD1 GLN 136 HB3 0.00 -0.06 0.06 -0.04 2.02 1.98 2oqtD1 GLN 136 HG2 0.00 -0.06 0.03 -0.04 2.40 2.34 2oqtD1 GLN 136 HG3 0.00 -0.00 0.03 -0.04 2.39 2.38 2oqtD1 GLN 136 HE21 0.01 0.06 -0.12 -0.04 6.97 6.88 2oqtD1 GLN 136 HE22 0.01 -0.05 -0.03 -0.04 7.69 7.57 2oqtD1 SER 137 H -0.00 0.00 0.15 -0.55 8.46 8.07 2oqtD1 SER 137 HA 0.00 0.25 0.66 -0.75 4.49 4.65 2oqtD1 SER 137 HB2 -0.00 0.05 0.21 -0.04 3.95 4.16 2oqtD1 SER 137 HB3 -0.00 -0.38 0.09 -0.04 3.93 3.60 2oqtD1 PRO 138 HA -0.00 0.15 0.61 -0.51 4.44 4.70 2oqtD1 PRO 138 HB2 0.00 0.01 -0.04 -0.04 2.28 2.21 2oqtD1 PRO 138 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 2oqtD1 PRO 138 HG2 0.01 0.11 0.06 -0.04 2.03 2.17 2oqtD1 PRO 138 HG3 0.01 0.11 -0.02 -0.04 2.03 2.09 2oqtD1 PRO 138 HD2 0.00 0.04 0.21 -0.04 3.68 3.89 2oqtD1 PRO 138 HD3 0.00 0.23 0.22 -0.04 3.65 4.06 2oqtD1 LYS 139 H -0.00 0.09 -0.16 -0.55 8.42 7.79 2oqtD1 LYS 139 HA -0.01 0.15 0.56 -0.75 4.32 4.26 2oqtD1 LYS 139 HB2 -0.00 0.02 0.11 -0.04 1.87 1.95 2oqtD1 LYS 139 HB3 -0.01 -0.02 0.02 -0.04 1.79 1.74 2oqtD1 LYS 139 HG2 -0.01 -0.00 -0.06 -0.04 1.46 1.35 2oqtD1 LYS 139 HG3 -0.01 0.04 0.02 -0.04 1.46 1.47 2oqtD1 LYS 139 HD2 -0.00 0.00 0.00 -0.04 1.69 1.65 2oqtD1 LYS 139 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.59 2oqtD1 LYS 139 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 2oqtD1 LYS 139 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 2oqtD1 GLU 140 H -0.01 0.07 -0.18 -0.55 8.60 7.94 2oqtD1 GLU 140 HA -0.01 0.03 0.26 -0.75 4.29 3.81 2oqtD1 GLU 140 HB2 -0.01 0.16 -0.04 -0.04 2.09 2.16 2oqtD1 GLU 140 HB3 -0.01 0.03 0.07 -0.04 1.99 2.04 2oqtD1 GLU 140 HG2 -0.01 -0.15 0.14 -0.04 2.34 2.28 2oqtD1 GLU 140 HG3 -0.00 0.15 0.16 -0.04 2.34 2.61 2oqtD1 VAL 141 H -0.01 0.16 -0.52 -0.55 8.24 7.31 2oqtD1 VAL 141 HA -0.03 0.10 0.37 -0.75 4.13 3.81 2oqtD1 VAL 141 HB -0.01 0.03 0.07 -0.04 2.12 2.17 2oqtD1 VAL 141 HG13 -0.03 -0.00 -0.18 -0.04 0.97 0.72 2oqtD1 VAL 141 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.89 2oqtD1 LEU 142 H -0.02 0.40 -0.15 -0.55 8.37 8.06 2oqtD1 LEU 142 HA -0.04 0.18 0.46 -0.75 4.35 4.19 2oqtD1 LEU 142 HB2 -0.03 -0.08 0.13 -0.04 1.64 1.62 2oqtD1 LEU 142 HB3 -0.02 0.04 0.06 -0.04 1.64 1.68 2oqtD1 LEU 142 HG -0.01 -0.07 -0.05 -0.04 1.64 1.47 2oqtD1 LEU 142 HD13 -0.01 0.04 -0.03 -0.04 0.93 0.90 2oqtD1 LEU 142 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 2oqtD1 GLU 143 H -0.03 0.36 -0.58 -0.55 8.60 7.80 2oqtD1 GLU 143 HA -0.02 0.00 0.47 -0.75 4.29 3.98 2oqtD1 GLU 143 HB2 -0.02 0.20 0.08 -0.04 2.09 2.31 2oqtD1 GLU 143 HB3 -0.02 0.00 0.07 -0.04 1.99 2.00 2oqtD1 GLU 143 HG2 -0.02 0.00 -0.08 -0.04 2.34 2.20 2oqtD1 GLU 143 HG3 -0.01 0.31 -0.15 -0.04 2.34 2.44 2oqtD1 VAL 145 HA -0.11 -0.04 0.27 -0.75 4.13 3.50 2oqtD1 VAL 145 HB -0.06 0.05 0.07 -0.04 2.12 2.13 2oqtD1 VAL 145 HG13 -0.09 -0.03 -0.18 -0.04 0.97 0.64 2oqtD1 VAL 145 HG23 -0.11 0.05 -0.03 -0.04 0.95 0.82 2oqtD1 GLU 146 H -0.04 0.51 -0.84 -0.55 8.60 7.68 2oqtD1 GLU 146 HA -0.03 -0.05 0.43 -0.75 4.29 3.89 2oqtD1 GLU 146 HB2 -0.03 0.11 0.17 -0.04 2.09 2.30 2oqtD1 GLU 146 HB3 -0.03 0.12 0.17 -0.04 1.99 2.21 2oqtD1 GLU 146 HG2 -0.02 -0.05 0.00 -0.04 2.34 2.24 2oqtD1 GLU 146 HG3 -0.02 -0.00 -0.15 -0.04 2.34 2.13 2oqtD1 GLU 147 H -0.04 0.59 0.21 -0.55 8.60 8.82 2oqtD1 GLU 147 HA -0.02 0.00 0.40 -0.75 4.29 3.91 2oqtD1 GLU 147 HB2 -0.03 0.11 0.12 -0.04 2.09 2.24 2oqtD1 GLU 147 HB3 -0.04 0.01 -0.01 -0.04 1.99 1.90 2oqtD1 GLU 147 HG2 -0.02 -0.01 -0.12 -0.04 2.34 2.14 2oqtD1 GLU 147 HG3 -0.02 -0.04 0.03 -0.04 2.34 2.27 2oqtD1 SER 148 H -0.06 0.16 -0.20 -0.55 8.46 7.81 2oqtD1 SER 148 HA -0.05 0.04 0.41 -0.75 4.49 4.14 2oqtD1 SER 148 HB2 -0.08 0.35 0.09 -0.04 3.95 4.27 2oqtD1 SER 148 HB3 -0.07 -0.07 -0.19 -0.04 3.93 3.57 2oqtD1 LYS 149 H -0.03 0.53 -0.51 -0.55 8.42 7.85 2oqtD1 LYS 149 HA -0.01 0.01 0.32 -0.75 4.32 3.88 2oqtD1 LYS 149 HB2 -0.02 0.15 0.15 -0.04 1.87 2.11 2oqtD1 LYS 149 HB3 -0.01 -0.08 0.11 -0.04 1.79 1.77 2oqtD1 LYS 149 HG2 -0.03 -0.07 -0.00 -0.04 1.46 1.32 2oqtD1 LYS 149 HG3 -0.03 0.21 0.17 -0.04 1.46 1.77 2oqtD1 LYS 149 HD2 -0.01 -0.00 0.04 -0.04 1.69 1.67 2oqtD1 LYS 149 HD3 -0.02 -0.12 0.02 -0.04 1.68 1.52 2oqtD1 LYS 149 HE2 -0.03 0.01 0.01 -0.04 2.99 2.95 2oqtD1 LYS 149 HE3 -0.02 0.03 0.05 -0.04 2.99 3.01 2oqtD1 ASP 150 H -0.01 0.44 -0.33 -0.55 8.40 7.94 2oqtD1 ASP 150 HA 0.00 0.08 0.53 -0.75 4.63 4.49 2oqtD1 ASP 150 HB2 -0.00 0.07 0.04 -0.04 2.71 2.78 2oqtD1 ASP 150 HB3 -0.00 -0.07 0.12 -0.04 2.70 2.71 2oqtD1 SER 151 H 0.01 0.51 -0.38 -0.55 8.46 8.04 2oqtD1 SER 151 HA 0.03 0.09 0.52 -0.75 4.49 4.37 2oqtD1 SER 151 HB2 0.01 0.05 0.15 -0.04 3.95 4.12 2oqtD1 SER 151 HB3 0.02 0.29 0.23 -0.04 3.93 4.43 2oqtD1 PRO 152 HA 0.02 0.14 0.33 -0.51 4.44 4.42 2oqtD1 PRO 152 HB2 0.03 -0.00 0.03 -0.04 2.28 2.29 2oqtD1 PRO 152 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 2oqtD1 PRO 152 HG2 0.03 0.00 0.09 -0.04 2.03 2.11 2oqtD1 PRO 152 HG3 0.02 0.11 0.11 -0.04 2.03 2.23 2oqtD1 PRO 152 HD2 0.09 0.06 0.19 -0.04 3.68 3.98 2oqtD1 PRO 152 HD3 0.04 0.20 0.31 -0.04 3.65 4.16 2oqtD1 TYR 153 H 0.23 0.11 -0.40 -0.55 8.29 7.68 2oqtD1 TYR 153 HA 0.00 0.06 0.53 -0.75 4.56 4.40 2oqtD1 TYR 153 HB2 0.00 -0.02 -0.00 -0.04 3.06 3.00 2oqtD1 TYR 153 HB3 0.00 0.06 -0.06 -0.04 2.98 2.95 2oqtD1 TYR 153 HD2 0.01 -0.03 0.03 -0.04 7.15 7.12 2oqtD1 TYR 153 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 2oqtD1 LEU 154 H 0.07 0.54 -0.35 -0.55 8.37 8.09 2oqtD1 LEU 154 HA 0.05 0.12 0.72 -0.75 4.35 4.49 2oqtD1 LEU 154 HB2 0.04 0.26 0.06 -0.04 1.64 1.95 2oqtD1 LEU 154 HB3 0.03 -0.06 0.14 -0.04 1.64 1.71 2oqtD1 LEU 154 HG 0.08 -0.07 -0.32 -0.04 1.64 1.29 2oqtD1 LEU 154 HD13 0.00 0.02 -0.07 -0.04 0.93 0.84 2oqtD1 LEU 154 HD23 0.05 -0.01 -0.13 -0.04 0.89 0.76 2oqtD1 GLU 155 H 0.01 0.22 -0.23 -0.55 8.60 8.05 2oqtD1 GLU 155 HA -0.01 0.06 0.09 -0.75 4.29 3.68 2oqtD1 GLU 155 HB2 -0.01 -0.02 -0.22 -0.04 2.09 1.80 2oqtD1 GLU 155 HB3 0.01 0.41 -0.41 -0.04 1.99 1.95 2oqtD1 GLU 155 HG2 -0.00 -0.05 0.03 -0.04 2.34 2.28 2oqtD1 GLU 155 HG3 -0.00 -0.05 -0.01 -0.04 2.34 2.24