============================================================================= 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. HIS 3 0.900 4.393 34.135 54.026 -99.200 -91.000 PHE 10 1.000 14.010 23.444 67.350 -99.200 -91.000 HIS 28 0.900 -8.618 15.526 75.194 -99.200 -91.000 TYR 50 0.840 3.983 21.547 59.017 -99.200 -91.000 HIS 52 0.900 8.733 11.687 58.711 -99.200 -91.000 PHE 58 1.000 -0.592 22.964 68.826 -99.200 -91.000 PHE 76 1.000 7.140 25.991 75.806 -99.200 -91.000 PHE 89 1.000 11.205 21.031 71.696 -99.200 -91.000 HIS 93 0.900 22.196 22.016 71.440 -99.200 -91.000 PHE 95 1.000 12.857 23.223 76.795 -99.200 -91.000 PHE 98 1.000 9.923 25.509 71.397 -99.200 -91.000 TYR 99 0.840 12.336 28.047 78.276 -99.200 -91.000 HIS 108 0.900 9.205 36.394 79.183 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oqbA1 GLY 24 HA2 0.05 -0.13 0.15 -0.51 4.01 3.57 2oqbA1 GLY 24 HA3 0.05 -0.05 0.16 -0.51 4.01 3.66 2oqbA1 SER 25 H 0.02 -0.01 0.09 -0.55 8.46 8.01 2oqbA1 SER 25 HA -0.01 0.03 0.31 -0.75 4.49 4.07 2oqbA1 SER 25 HB2 -0.05 0.01 0.08 -0.04 3.95 3.95 2oqbA1 SER 25 HB3 -0.02 -0.01 0.07 -0.04 3.93 3.94 2oqbA1 HIS 26 H -0.21 0.24 0.17 -0.55 8.41 8.07 2oqbA1 HIS 26 HA 0.00 0.12 0.44 -0.75 4.63 4.43 2oqbA1 HIS 26 HB2 0.00 -0.02 0.05 -0.04 3.26 3.25 2oqbA1 HIS 26 HB3 0.00 0.20 -0.14 -0.04 3.20 3.22 2oqbA1 HIS 26 HD2 0.01 -0.04 -0.51 -0.04 6.97 6.39 2oqbA1 HIS 26 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.65 2oqbA1 MET 27 H 0.12 0.24 0.08 -0.55 8.47 8.36 2oqbA1 MET 27 HA -0.01 0.13 0.85 -0.75 4.52 4.74 2oqbA1 MET 27 HB2 0.01 0.00 -0.02 -0.04 2.15 2.10 2oqbA1 MET 27 HB3 0.03 -0.01 0.13 -0.04 2.03 2.13 2oqbA1 MET 27 HG2 0.02 0.13 -0.31 -0.04 2.63 2.43 2oqbA1 MET 27 HG3 0.00 -0.01 -0.03 -0.04 2.56 2.48 2oqbA1 MET 27 HE3 0.02 -0.00 -0.22 -0.04 2.10 1.86 2oqbA1 ALA 28 H 0.06 0.17 0.08 -0.55 8.40 8.16 2oqbA1 ALA 28 HA 0.09 0.17 0.81 -0.75 4.34 4.65 2oqbA1 ALA 28 HB3 0.12 0.01 -0.05 -0.04 1.41 1.45 2oqbA1 THR 29 H 0.03 0.23 0.11 -0.55 8.28 8.11 2oqbA1 THR 29 HA 0.02 0.15 0.88 -0.75 4.39 4.68 2oqbA1 THR 29 HB 0.01 0.00 0.16 -0.04 4.32 4.45 2oqbA1 THR 29 HG23 0.00 0.00 -0.09 -0.04 1.22 1.09 2oqbA1 VAL 30 H 0.02 0.19 0.07 -0.55 8.24 7.96 2oqbA1 VAL 30 HA 0.05 0.29 0.96 -0.75 4.13 4.67 2oqbA1 VAL 30 HB 0.08 -0.01 -0.14 -0.04 2.12 2.01 2oqbA1 VAL 30 HG13 0.07 -0.01 -0.35 -0.04 0.97 0.63 2oqbA1 VAL 30 HG23 0.02 -0.01 -0.13 -0.04 0.95 0.80 2oqbA1 SER 31 H 0.07 0.52 0.34 -0.55 8.46 8.85 2oqbA1 SER 31 HA -0.08 0.11 0.84 -0.75 4.49 4.60 2oqbA1 SER 31 HB2 0.19 -0.02 0.18 -0.04 3.95 4.26 2oqbA1 SER 31 HB3 -0.17 0.01 0.00 -0.04 3.93 3.74 2oqbA1 VAL 32 H -0.23 0.19 0.17 -0.55 8.24 7.82 2oqbA1 VAL 32 HA 0.03 0.34 0.97 -0.75 4.13 4.72 2oqbA1 VAL 32 HB -0.08 -0.03 0.10 -0.04 2.12 2.07 2oqbA1 VAL 32 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 2oqbA1 VAL 32 HG23 -0.02 0.03 -0.13 -0.04 0.95 0.79 2oqbA1 PHE 33 H 0.23 0.76 0.21 -0.55 8.34 8.98 2oqbA1 PHE 33 HA 0.12 0.16 0.87 -0.75 4.62 5.01 2oqbA1 PHE 33 HB2 0.15 -0.04 0.16 -0.04 3.15 3.38 2oqbA1 PHE 33 HB3 0.25 -0.04 0.07 -0.04 3.06 3.29 2oqbA1 PHE 33 HD2 0.23 0.01 -0.11 -0.04 7.28 7.36 2oqbA1 PHE 33 HE2 0.16 -0.00 -0.06 -0.04 7.38 7.44 2oqbA1 PHE 33 HZ 0.09 0.01 -0.19 -0.04 7.32 7.19 2oqbA1 PRO 34 HA 0.06 0.02 0.64 -0.51 4.44 4.66 2oqbA1 PRO 34 HB2 0.07 0.03 -0.01 -0.04 2.28 2.33 2oqbA1 PRO 34 HB3 0.06 0.03 0.09 -0.04 2.02 2.15 2oqbA1 PRO 34 HG2 0.04 0.05 0.05 -0.04 2.03 2.12 2oqbA1 PRO 34 HG3 0.03 0.04 -0.01 -0.04 2.03 2.05 2oqbA1 PRO 34 HD2 0.08 0.07 0.19 -0.04 3.68 3.99 2oqbA1 PRO 34 HD3 0.01 0.29 -0.19 -0.04 3.65 3.71 2oqbA1 GLY 35 H 0.04 0.17 0.07 -0.55 8.43 8.17 2oqbA1 GLY 35 HA2 0.04 -0.08 0.34 -0.51 4.01 3.81 2oqbA1 GLY 35 HA3 0.06 0.04 0.27 -0.51 4.01 3.86 2oqbA1 ALA 36 H -0.01 0.56 0.12 -0.55 8.40 8.52 2oqbA1 ALA 36 HA -0.13 0.25 0.92 -0.75 4.34 4.62 2oqbA1 ALA 36 HB3 -0.23 -0.00 -0.01 -0.04 1.41 1.13 2oqbA1 ARG 37 H -0.15 0.60 0.35 -0.55 8.46 8.71 2oqbA1 ARG 37 HA -0.06 0.21 1.01 -0.75 4.34 4.75 2oqbA1 ARG 37 HB2 -0.04 -0.03 0.06 -0.04 1.90 1.84 2oqbA1 ARG 37 HB3 -0.07 0.01 0.16 -0.04 1.80 1.86 2oqbA1 ARG 37 HG2 -0.07 -0.02 -0.33 -0.04 1.67 1.21 2oqbA1 ARG 37 HG3 -0.05 0.04 -0.10 -0.04 1.67 1.52 2oqbA1 ARG 37 HD2 -0.03 -0.01 -0.07 -0.04 3.22 3.07 2oqbA1 ARG 37 HD3 -0.04 0.00 -0.06 -0.04 3.22 3.08 2oqbA1 LEU 38 H -0.07 0.68 0.32 -0.55 8.37 8.76 2oqbA1 LEU 38 HA -0.14 0.34 1.09 -0.75 4.35 4.89 2oqbA1 LEU 38 HB2 -0.10 -0.03 -0.17 -0.04 1.64 1.30 2oqbA1 LEU 38 HB3 -0.07 -0.06 0.04 -0.04 1.64 1.51 2oqbA1 LEU 38 HG -0.17 0.00 -0.33 -0.04 1.64 1.11 2oqbA1 LEU 38 HD13 -0.30 0.03 -0.20 -0.04 0.93 0.42 2oqbA1 LEU 38 HD23 -0.10 -0.01 -0.22 -0.04 0.89 0.52 2oqbA1 LEU 39 H -0.12 0.72 0.33 -0.55 8.37 8.76 2oqbA1 LEU 39 HA -0.06 0.20 1.06 -0.75 4.35 4.79 2oqbA1 LEU 39 HB2 -0.06 -0.02 -0.01 -0.04 1.64 1.50 2oqbA1 LEU 39 HB3 -0.08 -0.04 0.16 -0.04 1.64 1.64 2oqbA1 LEU 39 HG -0.07 0.02 -0.26 -0.04 1.64 1.29 2oqbA1 LEU 39 HD13 -0.05 0.05 0.09 -0.04 0.93 0.98 2oqbA1 LEU 39 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.70 2oqbA1 THR 40 H -0.04 0.68 0.32 -0.55 8.28 8.69 2oqbA1 THR 40 HA -0.07 0.25 1.12 -0.75 4.39 4.93 2oqbA1 THR 40 HB 0.05 -0.15 0.16 -0.04 4.32 4.34 2oqbA1 THR 40 HG23 0.08 0.02 -0.04 -0.04 1.22 1.24 2oqbA1 ILE 41 H -0.02 0.87 0.48 -0.55 8.25 9.03 2oqbA1 ILE 41 HA -0.19 0.20 1.30 -0.75 4.18 4.72 2oqbA1 ILE 41 HB -0.10 0.08 0.20 -0.04 1.89 2.03 2oqbA1 ILE 41 HG12 -0.06 0.01 -0.07 -0.04 1.49 1.32 2oqbA1 ILE 41 HG13 -0.05 -0.06 -0.07 -0.04 1.21 0.99 2oqbA1 ILE 41 HG23 -0.09 -0.02 -0.23 -0.04 0.93 0.55 2oqbA1 ILE 41 HD13 -0.06 -0.00 -0.10 -0.04 0.88 0.67 2oqbA1 GLY 42 H -0.27 0.52 0.43 -0.55 8.43 8.56 2oqbA1 GLY 42 HA2 0.03 0.26 0.67 -0.51 4.01 4.46 2oqbA1 GLY 42 HA3 0.09 -0.01 0.46 -0.51 4.01 4.05 2oqbA1 ASP 43 H 0.02 0.22 0.19 -0.55 8.40 8.28 2oqbA1 ASP 43 HA -0.03 0.15 0.74 -0.75 4.63 4.74 2oqbA1 ASP 43 HB2 -0.02 0.13 0.23 -0.04 2.71 3.01 2oqbA1 ASP 43 HB3 -0.02 0.04 -0.10 -0.04 2.70 2.58 2oqbA1 ALA 44 H 0.02 0.11 0.06 -0.55 8.40 8.04 2oqbA1 ALA 44 HA 0.01 0.18 0.41 -0.75 4.34 4.19 2oqbA1 ALA 44 HB3 0.04 0.03 0.10 -0.04 1.41 1.53 2oqbA1 ASN 45 H -0.00 -0.01 -0.57 -0.55 8.53 7.40 2oqbA1 ASN 45 HA 0.00 0.24 0.67 -0.75 4.76 4.92 2oqbA1 ASN 45 HB2 -0.01 0.07 0.06 -0.04 2.88 2.97 2oqbA1 ASN 45 HB3 -0.00 -0.01 -0.08 -0.04 2.79 2.66 2oqbA1 ASN 45 HD21 -0.04 0.31 -0.32 -0.04 7.03 6.94 2oqbA1 ASN 45 HD22 -0.02 0.03 -0.10 -0.04 7.74 7.61 2oqbA1 GLY 46 H -0.00 0.34 -0.35 -0.55 8.43 7.87 2oqbA1 GLY 46 HA2 -0.01 0.06 0.29 -0.51 4.01 3.84 2oqbA1 GLY 46 HA3 -0.01 0.08 0.38 -0.51 4.01 3.95 2oqbA1 GLU 47 H -0.02 -0.14 -0.66 -0.55 8.60 7.24 2oqbA1 GLU 47 HA -0.02 0.17 0.53 -0.75 4.29 4.21 2oqbA1 GLU 47 HB2 -0.03 0.04 0.05 -0.04 2.09 2.11 2oqbA1 GLU 47 HB3 -0.02 -0.02 0.14 -0.04 1.99 2.05 2oqbA1 GLU 47 HG2 -0.01 0.15 -0.47 -0.04 2.34 1.97 2oqbA1 GLU 47 HG3 -0.02 -0.02 -0.07 -0.04 2.34 2.19 2oqbA1 ILE 48 H -0.04 0.23 0.14 -0.55 8.25 8.03 2oqbA1 ILE 48 HA -0.06 0.30 0.99 -0.75 4.18 4.66 2oqbA1 ILE 48 HB -0.05 -0.04 0.08 -0.04 1.89 1.84 2oqbA1 ILE 48 HG12 -0.04 -0.03 -0.23 -0.04 1.49 1.15 2oqbA1 ILE 48 HG13 -0.04 -0.02 -0.05 -0.04 1.21 1.06 2oqbA1 ILE 48 HG23 -0.08 -0.01 -0.17 -0.04 0.93 0.63 2oqbA1 ILE 48 HD13 -0.05 0.03 0.05 -0.04 0.88 0.87 2oqbA1 GLN 49 H -0.12 0.70 0.25 -0.55 8.47 8.75 2oqbA1 GLN 49 HA -0.11 0.19 0.82 -0.75 4.36 4.51 2oqbA1 GLN 49 HB2 -0.48 -0.14 -0.00 -0.04 2.15 1.49 2oqbA1 GLN 49 HB3 -0.23 0.12 -0.08 -0.04 2.02 1.79 2oqbA1 GLN 49 HG2 -0.04 0.12 -0.13 -0.04 2.40 2.31 2oqbA1 GLN 49 HG3 -0.07 -0.11 -0.31 -0.04 2.39 1.86 2oqbA1 GLN 49 HE21 0.17 0.05 -0.07 -0.04 6.97 7.08 2oqbA1 GLN 49 HE22 0.07 0.10 -0.09 -0.04 7.69 7.72 2oqbA1 ARG 50 H -0.11 0.21 0.08 -0.55 8.46 8.08 2oqbA1 ARG 50 HA -0.15 0.27 1.05 -0.75 4.34 4.75 2oqbA1 ARG 50 HB2 -0.06 -0.01 0.16 -0.04 1.90 1.95 2oqbA1 ARG 50 HB3 -0.05 0.03 -0.00 -0.04 1.80 1.73 2oqbA1 ARG 50 HG2 -0.07 0.05 -0.04 -0.04 1.67 1.55 2oqbA1 ARG 50 HG3 -0.07 -0.03 -0.11 -0.04 1.67 1.42 2oqbA1 ARG 50 HD2 -0.04 0.00 -0.02 -0.04 3.22 3.12 2oqbA1 ARG 50 HD3 -0.04 0.01 -0.03 -0.04 3.22 3.11 2oqbA1 HIS 51 H -0.13 0.64 0.22 -0.55 8.41 8.61 2oqbA1 HIS 51 HA -0.01 0.10 0.57 -0.75 4.63 4.54 2oqbA1 HIS 51 HB2 -0.02 0.00 -0.05 -0.04 3.26 3.15 2oqbA1 HIS 51 HB3 -0.01 0.01 -0.02 -0.04 3.20 3.14 2oqbA1 HIS 51 HD2 -0.01 0.05 -0.11 -0.04 6.97 6.86 2oqbA1 HIS 51 HE1 -0.01 -0.03 -0.11 -0.04 7.75 7.56 2oqbA1 ALA 52 H 0.02 0.33 0.17 -0.55 8.40 8.38 2oqbA1 ALA 52 HA 0.02 0.13 0.58 -0.75 4.34 4.31 2oqbA1 ALA 52 HB3 0.02 0.03 -0.07 -0.04 1.41 1.35 2oqbA1 GLU 53 H -0.00 0.29 0.15 -0.55 8.60 8.49 2oqbA1 GLU 53 HA -0.03 0.27 0.81 -0.75 4.29 4.58 2oqbA1 GLU 53 HB2 -0.03 0.01 -0.13 -0.04 2.09 1.90 2oqbA1 GLU 53 HB3 -0.02 -0.01 0.06 -0.04 1.99 1.98 2oqbA1 GLU 53 HG2 -0.03 -0.03 -0.17 -0.04 2.34 2.07 2oqbA1 GLU 53 HG3 -0.04 0.05 0.09 -0.04 2.34 2.40 2oqbA1 GLN 54 H -0.03 0.65 0.31 -0.55 8.47 8.85 2oqbA1 GLN 54 HA -0.01 0.13 1.00 -0.75 4.36 4.73 2oqbA1 GLN 54 HB2 -0.02 -0.02 -0.04 -0.04 2.15 2.02 2oqbA1 GLN 54 HB3 -0.01 0.05 -0.09 -0.04 2.02 1.92 2oqbA1 GLN 54 HG2 0.01 0.03 0.09 -0.04 2.40 2.48 2oqbA1 GLN 54 HG3 0.00 0.02 -0.21 -0.04 2.39 2.15 2oqbA1 GLN 54 HE21 0.02 -0.06 -0.03 -0.04 6.97 6.85 2oqbA1 GLN 54 HE22 0.02 0.06 -0.00 -0.04 7.69 7.72 2oqbA1 GLN 55 H 0.00 0.16 0.18 -0.55 8.47 8.26 2oqbA1 GLN 55 HA -0.02 0.16 0.97 -0.75 4.36 4.72 2oqbA1 GLN 55 HB2 0.01 0.00 0.10 -0.04 2.15 2.22 2oqbA1 GLN 55 HB3 0.02 0.03 0.03 -0.04 2.02 2.06 2oqbA1 GLN 55 HG2 -0.01 -0.03 -0.09 -0.04 2.40 2.23 2oqbA1 GLN 55 HG3 -0.00 0.03 -0.01 -0.04 2.39 2.37 2oqbA1 GLN 55 HE21 -0.01 0.06 -0.03 -0.04 6.97 6.95 2oqbA1 GLN 55 HE22 -0.01 -0.00 -0.03 -0.04 7.69 7.61 2oqbA1 ALA 56 H 0.01 0.19 0.09 -0.55 8.40 8.14 2oqbA1 ALA 56 HA 0.05 -0.02 0.36 -0.75 4.34 3.99 2oqbA1 ALA 56 HB3 0.14 0.03 0.02 -0.04 1.41 1.57 2oqbA1 LEU 57 H -0.02 0.62 0.06 -0.55 8.37 8.48 2oqbA1 LEU 57 HA -0.06 0.27 0.88 -0.75 4.35 4.69 2oqbA1 LEU 57 HB2 -0.05 0.01 -0.17 -0.04 1.64 1.39 2oqbA1 LEU 57 HB3 -0.02 -0.06 -0.21 -0.04 1.64 1.30 2oqbA1 LEU 57 HG -0.02 0.05 -0.54 -0.04 1.64 1.10 2oqbA1 LEU 57 HD13 -0.04 -0.02 -0.23 -0.04 0.93 0.60 2oqbA1 LEU 57 HD23 -0.01 -0.01 -0.30 -0.04 0.89 0.54 2oqbA1 ARG 58 H -0.01 0.73 0.30 -0.55 8.46 8.93 2oqbA1 ARG 58 HA 0.04 0.06 0.80 -0.75 4.34 4.48 2oqbA1 ARG 58 HB2 -0.05 0.01 0.07 -0.04 1.90 1.89 2oqbA1 ARG 58 HB3 0.09 -0.01 0.20 -0.04 1.80 2.04 2oqbA1 ARG 58 HG2 0.09 0.04 -0.33 -0.04 1.67 1.43 2oqbA1 ARG 58 HG3 0.04 -0.04 -0.09 -0.04 1.67 1.54 2oqbA1 ARG 58 HD2 -0.01 0.01 -0.08 -0.04 3.22 3.10 2oqbA1 ARG 58 HD3 -0.02 0.00 -0.04 -0.04 3.22 3.12 2oqbA1 LEU 59 H 0.11 0.55 0.20 -0.55 8.37 8.68 2oqbA1 LEU 59 HA 0.13 0.25 0.96 -0.75 4.35 4.93 2oqbA1 LEU 59 HB2 -0.03 -0.04 -0.01 -0.04 1.64 1.52 2oqbA1 LEU 59 HB3 0.14 0.07 0.19 -0.04 1.64 2.01 2oqbA1 LEU 59 HG 0.37 0.01 -0.39 -0.04 1.64 1.58 2oqbA1 LEU 59 HD13 0.15 0.04 -0.12 -0.04 0.93 0.96 2oqbA1 LEU 59 HD23 -0.19 -0.02 -0.11 -0.04 0.89 0.53 2oqbA1 GLU 60 H 0.22 0.76 0.38 -0.55 8.60 9.42 2oqbA1 GLU 60 HA 0.20 0.30 0.97 -0.75 4.29 5.00 2oqbA1 GLU 60 HB2 0.28 -0.01 0.06 -0.04 2.09 2.37 2oqbA1 GLU 60 HB3 0.15 -0.02 -0.10 -0.04 1.99 1.98 2oqbA1 GLU 60 HG2 0.08 0.01 -0.17 -0.04 2.34 2.23 2oqbA1 GLU 60 HG3 0.20 -0.03 -0.37 -0.04 2.34 2.10 2oqbA1 VAL 61 H 0.21 0.57 0.26 -0.55 8.24 8.74 2oqbA1 VAL 61 HA 0.19 0.45 1.14 -0.75 4.13 5.16 2oqbA1 VAL 61 HB 0.31 -0.06 0.13 -0.04 2.12 2.46 2oqbA1 VAL 61 HG13 0.07 -0.01 -0.23 -0.04 0.97 0.76 2oqbA1 VAL 61 HG23 0.52 -0.00 -0.22 -0.04 0.95 1.21 2oqbA1 ARG 62 H 0.09 0.68 0.26 -0.55 8.46 8.94 2oqbA1 ARG 62 HA 0.06 0.19 1.00 -0.75 4.34 4.84 2oqbA1 ARG 62 HB2 0.07 -0.02 -0.03 -0.04 1.90 1.88 2oqbA1 ARG 62 HB3 0.05 -0.08 0.17 -0.04 1.80 1.89 2oqbA1 ARG 62 HG2 0.02 0.12 -0.22 -0.04 1.67 1.55 2oqbA1 ARG 62 HG3 0.04 0.03 -0.04 -0.04 1.67 1.66 2oqbA1 ARG 62 HD2 0.06 -0.03 -0.07 -0.04 3.22 3.14 2oqbA1 ARG 62 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.09 2oqbA1 ALA 63 H 0.03 0.22 0.16 -0.55 8.40 8.25 2oqbA1 ALA 63 HA -0.01 0.05 0.66 -0.75 4.34 4.29 2oqbA1 ALA 63 HB3 -0.01 0.02 0.11 -0.04 1.41 1.48 2oqbA1 GLY 64 H -0.02 0.48 0.42 -0.55 8.43 8.77 2oqbA1 GLY 64 HA2 -0.02 0.17 0.86 -0.51 4.01 4.51 2oqbA1 GLY 64 HA3 -0.02 -0.04 0.41 -0.51 4.01 3.85 2oqbA1 PRO 65 HA -0.03 0.09 0.36 -0.51 4.44 4.36 2oqbA1 PRO 65 HB2 -0.02 -0.02 0.13 -0.04 2.28 2.33 2oqbA1 PRO 65 HB3 -0.02 0.04 0.11 -0.04 2.02 2.10 2oqbA1 PRO 65 HG2 -0.02 0.03 0.11 -0.04 2.03 2.11 2oqbA1 PRO 65 HG3 -0.02 0.06 0.12 -0.04 2.03 2.14 2oqbA1 PRO 65 HD2 -0.02 0.06 0.22 -0.04 3.68 3.90 2oqbA1 PRO 65 HD3 -0.02 0.15 0.25 -0.04 3.65 3.99 2oqbA1 ASP 66 H -0.02 -0.01 -0.04 -0.55 8.40 7.78 2oqbA1 ASP 66 HA -0.04 0.48 0.97 -0.75 4.63 5.29 2oqbA1 ASP 66 HB2 -0.02 -0.07 0.06 -0.04 2.71 2.63 2oqbA1 ASP 66 HB3 -0.03 -0.06 0.19 -0.04 2.70 2.77 2oqbA1 ALA 67 H -0.02 0.16 -0.12 -0.55 8.40 7.87 2oqbA1 ALA 67 HA -0.01 0.30 0.67 -0.75 4.34 4.54 2oqbA1 ALA 67 HB3 -0.00 -0.02 -0.23 -0.04 1.41 1.12 2oqbA1 ALA 68 H 0.01 0.66 0.28 -0.55 8.40 8.80 2oqbA1 ALA 68 HA -0.00 0.23 1.01 -0.75 4.34 4.82 2oqbA1 ALA 68 HB3 -0.04 0.00 -0.01 -0.04 1.41 1.33 2oqbA1 GLY 69 H 0.03 0.66 0.28 -0.55 8.43 8.85 2oqbA1 GLY 69 HA2 0.04 0.16 0.91 -0.51 4.01 4.61 2oqbA1 GLY 69 HA3 0.04 0.00 0.38 -0.51 4.01 3.93 2oqbA1 ILE 70 H 0.06 0.76 0.40 -0.55 8.25 8.92 2oqbA1 ILE 70 HA 0.18 0.27 0.98 -0.75 4.18 4.86 2oqbA1 ILE 70 HB 0.19 -0.04 0.03 -0.04 1.89 2.03 2oqbA1 ILE 70 HG12 0.21 0.04 -0.21 -0.04 1.49 1.49 2oqbA1 ILE 70 HG13 0.40 -0.02 -0.16 -0.04 1.21 1.39 2oqbA1 ILE 70 HG23 0.30 -0.01 -0.27 -0.04 0.93 0.90 2oqbA1 ILE 70 HD13 0.26 0.02 -0.35 -0.04 0.88 0.77 2oqbA1 ALA 71 H 0.14 0.56 0.34 -0.55 8.40 8.88 2oqbA1 ALA 71 HA -0.09 0.28 0.81 -0.75 4.34 4.59 2oqbA1 ALA 71 HB3 -0.05 -0.00 0.01 -0.04 1.41 1.33 2oqbA1 LEU 72 H -0.16 0.55 0.30 -0.55 8.37 8.51 2oqbA1 LEU 72 HA 0.00 0.37 1.05 -0.75 4.35 5.02 2oqbA1 LEU 72 HB2 0.02 -0.06 0.01 -0.04 1.64 1.56 2oqbA1 LEU 72 HB3 -0.02 -0.02 -0.18 -0.04 1.64 1.39 2oqbA1 LEU 72 HG 0.04 0.06 -0.21 -0.04 1.64 1.49 2oqbA1 LEU 72 HD13 0.17 -0.01 -0.29 -0.04 0.93 0.75 2oqbA1 LEU 72 HD23 -0.09 -0.00 -0.26 -0.04 0.89 0.49 2oqbA1 TYR 73 H 0.12 0.52 0.27 -0.55 8.29 8.66 2oqbA1 TYR 73 HA 0.00 0.35 1.11 -0.75 4.56 5.27 2oqbA1 TYR 73 HB2 -0.03 -0.04 0.09 -0.04 3.06 3.04 2oqbA1 TYR 73 HB3 -0.02 0.05 -0.06 -0.04 2.98 2.91 2oqbA1 TYR 73 HD2 0.01 0.12 -0.22 -0.04 7.15 7.02 2oqbA1 TYR 73 HE2 0.02 0.01 -0.12 -0.04 6.85 6.73 2oqbA1 SER 74 H 0.08 0.50 0.27 -0.55 8.46 8.76 2oqbA1 SER 74 HA -0.02 0.25 0.73 -0.75 4.49 4.70 2oqbA1 SER 74 HB2 0.05 0.05 0.20 -0.04 3.95 4.21 2oqbA1 SER 74 HB3 0.03 0.10 0.13 -0.04 3.93 4.15 2oqbA1 HIS 75 H 0.10 0.24 0.23 -0.55 8.41 8.43 2oqbA1 HIS 75 HA 0.04 0.15 0.54 -0.75 4.63 4.61 2oqbA1 HIS 75 HB2 0.02 -0.01 0.16 -0.04 3.26 3.39 2oqbA1 HIS 75 HB3 0.02 0.03 0.14 -0.04 3.20 3.35 2oqbA1 HIS 75 HD2 0.02 0.04 0.15 -0.04 6.97 7.14 2oqbA1 HIS 75 HE1 0.02 -0.02 0.01 -0.04 7.75 7.72 2oqbA1 GLU 76 H 0.09 -0.02 -0.33 -0.55 8.60 7.78 2oqbA1 GLU 76 HA 0.06 0.26 0.77 -0.75 4.29 4.62 2oqbA1 GLU 76 HB2 0.05 -0.07 0.06 -0.04 2.09 2.10 2oqbA1 GLU 76 HB3 0.04 0.06 0.16 -0.04 1.99 2.20 2oqbA1 GLU 76 HG2 0.07 -0.08 -0.10 -0.04 2.34 2.19 2oqbA1 GLU 76 HG3 0.04 0.02 0.01 -0.04 2.34 2.37 2oqbA1 ASP 77 H 0.06 0.43 -0.44 -0.55 8.40 7.90 2oqbA1 ASP 77 HA 0.08 0.09 0.20 -0.75 4.63 4.25 2oqbA1 ASP 77 HB2 0.04 0.26 -0.07 -0.04 2.71 2.89 2oqbA1 ASP 77 HB3 0.04 -0.03 0.14 -0.04 2.70 2.80 2oqbA1 VAL 78 H 0.08 -0.10 -0.36 -0.55 8.24 7.31 2oqbA1 VAL 78 HA 0.07 0.15 0.52 -0.75 4.13 4.12 2oqbA1 VAL 78 HB 0.04 -0.14 0.05 -0.04 2.12 2.03 2oqbA1 VAL 78 HG13 0.02 0.02 -0.21 -0.04 0.97 0.77 2oqbA1 VAL 78 HG23 0.04 0.01 -0.08 -0.04 0.95 0.88 2oqbA1 CYS 79 H 0.05 0.20 0.13 -0.55 8.50 8.33 2oqbA1 CYS 79 HA -0.31 0.19 0.73 -0.75 4.58 4.43 2oqbA1 CYS 79 HB2 0.06 0.05 0.06 -0.04 2.97 3.09 2oqbA1 CYS 79 HB3 -0.02 -0.01 0.18 -0.04 2.97 3.07 2oqbA1 VAL 80 H -0.10 0.49 0.23 -0.55 8.24 8.31 2oqbA1 VAL 80 HA 0.01 0.07 0.38 -0.75 4.13 3.83 2oqbA1 VAL 80 HB -0.01 0.02 -0.05 -0.04 2.12 2.05 2oqbA1 VAL 80 HG13 0.03 -0.01 -0.15 -0.04 0.97 0.79 2oqbA1 VAL 80 HG23 0.01 0.01 -0.11 -0.04 0.95 0.82 2oqbA1 PHE 81 H -0.04 0.27 -0.02 -0.55 8.34 8.00 2oqbA1 PHE 81 HA -0.05 0.14 0.54 -0.75 4.62 4.51 2oqbA1 PHE 81 HB2 -0.04 0.10 -0.21 -0.04 3.15 2.97 2oqbA1 PHE 81 HB3 -0.06 -0.10 -0.12 -0.04 3.06 2.74 2oqbA1 PHE 81 HD2 -0.01 -0.01 -0.17 -0.04 7.28 7.05 2oqbA1 PHE 81 HE2 0.04 -0.00 -0.16 -0.04 7.38 7.21 2oqbA1 PHE 81 HZ 0.04 0.00 -0.16 -0.04 7.32 7.17 2oqbA1 LYS 82 H -0.71 0.30 0.12 -0.55 8.42 7.58 2oqbA1 LYS 82 HA -0.33 0.30 0.69 -0.75 4.32 4.23 2oqbA1 LYS 82 HB2 -0.19 -0.00 0.01 -0.04 1.87 1.64 2oqbA1 LYS 82 HB3 -0.20 -0.04 0.03 -0.04 1.79 1.54 2oqbA1 LYS 82 HG2 -0.13 0.01 -0.14 -0.04 1.46 1.16 2oqbA1 LYS 82 HG3 -0.07 0.06 0.07 -0.04 1.46 1.47 2oqbA1 LYS 82 HD2 -0.07 -0.03 -0.06 -0.04 1.69 1.50 2oqbA1 LYS 82 HD3 -0.03 -0.01 -0.08 -0.04 1.68 1.52 2oqbA1 LYS 82 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2oqbA1 LYS 82 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2oqbA1 CYS 83 H -0.19 0.70 0.35 -0.55 8.50 8.81 2oqbA1 CYS 83 HA -0.16 0.09 0.39 -0.75 4.58 4.15 2oqbA1 CYS 83 HB2 -0.03 -0.01 0.15 -0.04 2.97 3.04 2oqbA1 CYS 83 HB3 -0.45 0.07 -0.18 -0.04 2.97 2.37 2oqbA1 SER 84 H -0.00 0.22 0.17 -0.55 8.46 8.30 2oqbA1 SER 84 HA 0.03 0.26 0.94 -0.75 4.49 4.98 2oqbA1 SER 84 HB2 0.00 0.00 -0.04 -0.04 3.95 3.87 2oqbA1 SER 84 HB3 0.01 -0.03 0.09 -0.04 3.93 3.96 2oqbA1 VAL 85 H 0.07 0.71 0.25 -0.55 8.24 8.72 2oqbA1 VAL 85 HA 0.10 0.11 0.88 -0.75 4.13 4.48 2oqbA1 VAL 85 HB 0.10 -0.03 0.15 -0.04 2.12 2.31 2oqbA1 VAL 85 HG13 0.19 0.02 -0.16 -0.04 0.97 0.99 2oqbA1 VAL 85 HG23 0.26 -0.01 -0.16 -0.04 0.95 1.00 2oqbA1 SER 86 H 0.06 0.10 0.16 -0.55 8.46 8.24 2oqbA1 SER 86 HA 0.00 0.37 0.93 -0.75 4.49 5.04 2oqbA1 SER 86 HB2 -0.00 0.06 0.25 -0.04 3.95 4.21 2oqbA1 SER 86 HB3 0.01 -0.00 -0.06 -0.04 3.93 3.84 2oqbA1 ARG 87 H -0.02 0.27 0.22 -0.55 8.46 8.38 2oqbA1 ARG 87 HA -0.01 0.13 0.46 -0.75 4.34 4.16 2oqbA1 ARG 87 HB2 -0.08 0.18 0.23 -0.04 1.90 2.19 2oqbA1 ARG 87 HB3 -0.02 -0.10 0.17 -0.04 1.80 1.80 2oqbA1 ARG 87 HG2 0.02 -0.07 -0.09 -0.04 1.67 1.49 2oqbA1 ARG 87 HG3 -0.01 0.04 0.15 -0.04 1.67 1.80 2oqbA1 ARG 87 HD2 -0.08 0.18 0.09 -0.04 3.22 3.37 2oqbA1 ARG 87 HD3 -0.02 -0.09 0.03 -0.04 3.22 3.11 2oqbA1 GLU 88 H 0.02 -0.02 -0.24 -0.55 8.60 7.82 2oqbA1 GLU 88 HA 0.04 0.17 0.45 -0.75 4.29 4.19 2oqbA1 GLU 88 HB2 0.02 -0.04 0.01 -0.04 2.09 2.04 2oqbA1 GLU 88 HB3 0.02 0.00 0.09 -0.04 1.99 2.07 2oqbA1 GLU 88 HG2 0.01 -0.00 0.02 -0.04 2.34 2.33 2oqbA1 GLU 88 HG3 0.02 0.05 -0.03 -0.04 2.34 2.34 2oqbA1 THR 89 H 0.06 0.31 -0.32 -0.55 8.28 7.78 2oqbA1 THR 89 HA 0.05 -0.01 0.37 -0.75 4.39 4.06 2oqbA1 THR 89 HB 0.11 0.11 0.07 -0.04 4.32 4.57 2oqbA1 THR 89 HG23 0.10 0.03 -0.07 -0.04 1.22 1.25 2oqbA1 GLU 90 H 0.04 0.14 0.28 -0.55 8.60 8.51 2oqbA1 GLU 90 HA 0.03 0.12 0.78 -0.75 4.29 4.46 2oqbA1 GLU 90 HB2 0.02 0.10 0.30 -0.04 2.09 2.47 2oqbA1 GLU 90 HB3 0.00 -0.05 0.06 -0.04 1.99 1.96 2oqbA1 GLU 90 HG2 0.02 0.06 0.12 -0.04 2.34 2.50 2oqbA1 GLU 90 HG3 0.01 -0.04 0.07 -0.04 2.34 2.35 2oqbA1 CYS 91 H 0.01 0.36 0.25 -0.55 8.50 8.58 2oqbA1 CYS 91 HA -0.17 0.11 0.51 -0.75 4.58 4.28 2oqbA1 CYS 91 HB2 -0.50 0.03 0.12 -0.04 2.97 2.57 2oqbA1 CYS 91 HB3 0.01 -0.01 -0.00 -0.04 2.97 2.93 2oqbA1 SER 92 H -0.62 0.47 0.30 -0.55 8.46 8.06 2oqbA1 SER 92 HA 0.01 0.08 0.71 -0.75 4.49 4.54 2oqbA1 SER 92 HB2 -0.05 0.07 -0.25 -0.04 3.95 3.68 2oqbA1 SER 92 HB3 -0.12 -0.08 -0.09 -0.04 3.93 3.60 2oqbA1 ARG 93 H 0.12 0.12 0.14 -0.55 8.46 8.29 2oqbA1 ARG 93 HA 0.09 0.18 0.77 -0.75 4.34 4.63 2oqbA1 ARG 93 HB2 -0.19 -0.01 0.12 -0.04 1.90 1.78 2oqbA1 ARG 93 HB3 -0.02 -0.04 0.08 -0.04 1.80 1.78 2oqbA1 ARG 93 HG2 -0.20 0.00 -0.31 -0.04 1.67 1.12 2oqbA1 ARG 93 HG3 -0.65 0.05 -0.03 -0.04 1.67 0.99 2oqbA1 ARG 93 HD2 -0.10 0.07 -0.03 -0.04 3.22 3.12 2oqbA1 ARG 93 HD3 0.10 -0.05 -0.03 -0.04 3.22 3.20 2oqbA1 VAL 94 H -0.21 0.71 0.13 -0.55 8.24 8.33 2oqbA1 VAL 94 HA -0.10 0.12 0.71 -0.75 4.13 4.11 2oqbA1 VAL 94 HB -0.10 -0.10 -0.13 -0.04 2.12 1.74 2oqbA1 VAL 94 HG13 -0.08 -0.01 -0.16 -0.04 0.97 0.68 2oqbA1 VAL 94 HG23 -0.10 0.04 -0.24 -0.04 0.95 0.60 2oqbA1 GLY 95 H -0.09 0.15 0.04 -0.55 8.43 7.99 2oqbA1 GLY 95 HA2 -0.08 0.07 0.30 -0.51 4.01 3.79 2oqbA1 GLY 95 HA3 -0.10 -0.02 0.45 -0.51 4.01 3.84 2oqbA1 ARG 96 H -0.10 0.10 0.19 -0.55 8.46 8.10 2oqbA1 ARG 96 HA -0.12 0.20 0.63 -0.75 4.34 4.30 2oqbA1 ARG 96 HB2 -0.04 -0.00 0.09 -0.04 1.90 1.90 2oqbA1 ARG 96 HB3 -0.02 -0.00 0.10 -0.04 1.80 1.83 2oqbA1 ARG 96 HG2 -0.02 0.05 -0.01 -0.04 1.67 1.66 2oqbA1 ARG 96 HG3 -0.04 -0.07 0.01 -0.04 1.67 1.53 2oqbA1 ARG 96 HD2 -0.01 0.00 0.03 -0.04 3.22 3.20 2oqbA1 ARG 96 HD3 0.00 0.00 0.02 -0.04 3.22 3.21 2oqbA1 GLN 97 H -0.22 0.09 0.01 -0.55 8.47 7.80 2oqbA1 GLN 97 HA -0.39 0.18 0.79 -0.75 4.36 4.18 2oqbA1 GLN 97 HB2 0.10 0.00 -0.12 -0.04 2.15 2.09 2oqbA1 GLN 97 HB3 0.01 -0.02 -0.40 -0.04 2.02 1.56 2oqbA1 GLN 97 HG2 -0.03 -0.07 -0.08 -0.04 2.40 2.18 2oqbA1 GLN 97 HG3 0.05 0.09 -0.05 -0.04 2.39 2.43 2oqbA1 GLN 97 HE21 0.05 0.04 -0.12 -0.04 6.97 6.90 2oqbA1 GLN 97 HE22 0.08 0.47 -0.29 -0.04 7.69 7.90 2oqbA1 SER 98 H -0.45 0.38 0.14 -0.55 8.46 7.98 2oqbA1 SER 98 HA 0.10 0.28 1.12 -0.75 4.49 5.23 2oqbA1 SER 98 HB2 -0.11 0.08 0.04 -0.04 3.95 3.91 2oqbA1 SER 98 HB3 -0.05 0.01 0.02 -0.04 3.93 3.86 2oqbA1 PHE 99 H 0.13 0.53 0.33 -0.55 8.34 8.78 2oqbA1 PHE 99 HA 0.05 0.23 0.92 -0.75 4.62 5.05 2oqbA1 PHE 99 HB2 0.48 -0.02 -0.28 -0.04 3.15 3.29 2oqbA1 PHE 99 HB3 0.21 -0.05 0.03 -0.04 3.06 3.20 2oqbA1 PHE 99 HD2 0.30 -0.03 -0.22 -0.04 7.28 7.28 2oqbA1 PHE 99 HE2 0.29 -0.02 -0.19 -0.04 7.38 7.42 2oqbA1 PHE 99 HZ 0.22 0.05 -0.18 -0.04 7.32 7.38 2oqbA1 ILE 100 H -0.42 0.65 0.30 -0.55 8.25 8.23 2oqbA1 ILE 100 HA -0.12 0.31 1.12 -0.75 4.18 4.74 2oqbA1 ILE 100 HB -0.12 -0.06 -0.06 -0.04 1.89 1.60 2oqbA1 ILE 100 HG12 -0.09 0.00 -0.21 -0.04 1.49 1.15 2oqbA1 ILE 100 HG13 -0.10 0.11 -0.16 -0.04 1.21 1.02 2oqbA1 ILE 100 HG23 -0.17 0.04 -0.04 -0.04 0.93 0.73 2oqbA1 ILE 100 HD13 -0.08 -0.02 -0.15 -0.04 0.88 0.60 2oqbA1 ILE 101 H -0.09 0.64 0.38 -0.55 8.25 8.63 2oqbA1 ILE 101 HA -0.05 0.26 0.94 -0.75 4.18 4.58 2oqbA1 ILE 101 HB 0.08 -0.05 0.09 -0.04 1.89 1.97 2oqbA1 ILE 101 HG12 0.33 0.06 -0.12 -0.04 1.49 1.72 2oqbA1 ILE 101 HG13 0.17 -0.07 -0.54 -0.04 1.21 0.72 2oqbA1 ILE 101 HG23 0.20 0.00 -0.18 -0.04 0.93 0.91 2oqbA1 ILE 101 HD13 0.44 -0.01 -0.17 -0.04 0.88 1.09 2oqbA1 THR 102 H 0.01 0.75 0.25 -0.55 8.28 8.75 2oqbA1 THR 102 HA 0.02 0.20 1.05 -0.75 4.39 4.91 2oqbA1 THR 102 HB 0.00 -0.01 0.11 -0.04 4.32 4.38 2oqbA1 THR 102 HG23 0.01 0.02 -0.23 -0.04 1.22 0.98 2oqbA1 LEU 103 H 0.06 0.50 0.21 -0.55 8.37 8.59 2oqbA1 LEU 103 HA 0.05 0.09 0.83 -0.75 4.35 4.57 2oqbA1 LEU 103 HB2 0.11 -0.01 0.09 -0.04 1.64 1.78 2oqbA1 LEU 103 HB3 0.07 -0.01 0.06 -0.04 1.64 1.71 2oqbA1 LEU 103 HG 0.16 -0.05 -0.34 -0.04 1.64 1.37 2oqbA1 LEU 103 HD13 0.22 -0.01 -0.05 -0.04 0.93 1.05 2oqbA1 LEU 103 HD23 0.10 0.04 -0.05 -0.04 0.89 0.93 2oqbA1 GLY 104 H 0.03 0.11 0.14 -0.55 8.43 8.17 2oqbA1 GLY 104 HA2 0.02 0.03 0.36 -0.51 4.01 3.92 2oqbA1 GLY 104 HA3 0.03 0.01 0.59 -0.51 4.01 4.13 2oqbA1 CYS 105 H 0.02 0.09 0.23 -0.55 8.50 8.29 2oqbA1 CYS 105 HA 0.02 0.17 0.46 -0.75 4.58 4.48 2oqbA1 CYS 105 HB2 0.02 -0.03 0.13 -0.04 2.97 3.05 2oqbA1 CYS 105 HB3 0.01 -0.00 0.08 -0.04 2.97 3.02 2oqbA1 ASN 106 H 0.04 0.19 -0.02 -0.55 8.53 8.20 2oqbA1 ASN 106 HA 0.07 0.20 1.06 -0.75 4.76 5.34 2oqbA1 ASN 106 HB2 0.05 -0.02 0.08 -0.04 2.88 2.95 2oqbA1 ASN 106 HB3 0.09 0.07 0.09 -0.04 2.79 3.00 2oqbA1 ASN 106 HD21 -0.30 -0.02 -0.05 -0.04 7.03 6.61 2oqbA1 ASN 106 HD22 -0.03 0.02 -0.03 -0.04 7.74 7.67 2oqbA1 SER 107 H 0.02 0.67 0.45 -0.55 8.46 9.06 2oqbA1 SER 107 HA -0.01 0.29 1.09 -0.75 4.49 5.11 2oqbA1 SER 107 HB2 -0.04 -0.07 0.03 -0.04 3.95 3.84 2oqbA1 SER 107 HB3 -0.05 -0.00 -0.05 -0.04 3.93 3.78 2oqbA1 VAL 108 H -0.10 0.70 0.41 -0.55 8.24 8.70 2oqbA1 VAL 108 HA -0.16 0.24 1.10 -0.75 4.13 4.56 2oqbA1 VAL 108 HB -0.51 0.01 0.11 -0.04 2.12 1.68 2oqbA1 VAL 108 HG13 -0.56 -0.02 -0.25 -0.04 0.97 0.10 2oqbA1 VAL 108 HG23 -0.42 -0.01 -0.13 -0.04 0.95 0.35 2oqbA1 LEU 109 H -0.13 0.80 0.36 -0.55 8.37 8.85 2oqbA1 LEU 109 HA -0.09 0.25 1.01 -0.75 4.35 4.77 2oqbA1 LEU 109 HB2 -0.09 -0.01 -0.04 -0.04 1.64 1.46 2oqbA1 LEU 109 HB3 -0.09 -0.03 0.17 -0.04 1.64 1.65 2oqbA1 LEU 109 HG -0.07 0.01 -0.36 -0.04 1.64 1.17 2oqbA1 LEU 109 HD13 -0.07 0.01 -0.22 -0.04 0.93 0.61 2oqbA1 LEU 109 HD23 -0.07 -0.01 -0.11 -0.04 0.89 0.66 2oqbA1 ILE 110 H -0.03 0.77 0.36 -0.55 8.25 8.80 2oqbA1 ILE 110 HA -0.20 0.31 1.02 -0.75 4.18 4.56 2oqbA1 ILE 110 HB -0.11 -0.02 0.13 -0.04 1.89 1.85 2oqbA1 ILE 110 HG12 -0.18 -0.01 -0.16 -0.04 1.49 1.11 2oqbA1 ILE 110 HG13 -0.10 0.00 -0.19 -0.04 1.21 0.89 2oqbA1 ILE 110 HG23 -0.74 -0.01 -0.21 -0.04 0.93 -0.07 2oqbA1 ILE 110 HD13 0.05 -0.01 -0.15 -0.04 0.88 0.73 2oqbA1 GLN 111 H -0.19 0.68 0.31 -0.55 8.47 8.72 2oqbA1 GLN 111 HA -0.03 0.14 1.04 -0.75 4.36 4.76 2oqbA1 GLN 111 HB2 -0.06 -0.04 -0.05 -0.04 2.15 1.96 2oqbA1 GLN 111 HB3 -0.08 -0.07 0.15 -0.04 2.02 1.98 2oqbA1 GLN 111 HG2 -0.02 0.17 -0.24 -0.04 2.40 2.27 2oqbA1 GLN 111 HG3 -0.02 -0.01 -0.05 -0.04 2.39 2.27 2oqbA1 GLN 111 HE21 -0.02 -0.02 -0.05 -0.04 6.97 6.83 2oqbA1 GLN 111 HE22 -0.02 -0.03 -0.07 -0.04 7.69 7.53 2oqbA1 PHE 112 H 0.27 0.69 0.33 -0.55 8.34 9.07 2oqbA1 PHE 112 HA -0.03 0.07 0.66 -0.75 4.62 4.57 2oqbA1 PHE 112 HB2 0.04 0.14 0.14 -0.04 3.15 3.44 2oqbA1 PHE 112 HB3 0.03 -0.16 0.07 -0.04 3.06 2.96 2oqbA1 PHE 112 HD2 -0.10 0.09 -0.06 -0.04 7.28 7.17 2oqbA1 PHE 112 HE2 -0.70 0.01 -0.13 -0.04 7.38 6.52 2oqbA1 PHE 112 HZ -2.65 0.01 -0.13 -0.04 7.32 4.50 2oqbA1 ALA 113 H 0.19 0.14 0.13 -0.55 8.40 8.31 2oqbA1 ALA 113 HA 0.07 0.12 0.46 -0.75 4.34 4.23 2oqbA1 ALA 113 HB3 0.11 0.03 0.13 -0.04 1.41 1.64 2oqbA1 THR 114 H 0.20 0.04 -0.03 -0.55 8.28 7.95 2oqbA1 THR 114 HA 0.10 0.32 0.77 -0.75 4.39 4.82 2oqbA1 THR 114 HB 0.11 0.04 0.16 -0.04 4.32 4.59 2oqbA1 THR 114 HG23 0.09 0.04 -0.16 -0.04 1.22 1.15 2oqbA1 PRO 115 HA 0.13 0.18 0.64 -0.51 4.44 4.88 2oqbA1 PRO 115 HB2 0.09 -0.00 0.06 -0.04 2.28 2.39 2oqbA1 PRO 115 HB3 0.08 0.17 0.12 -0.04 2.02 2.34 2oqbA1 PRO 115 HG2 0.05 0.06 0.08 -0.04 2.03 2.18 2oqbA1 PRO 115 HG3 0.04 0.04 -0.01 -0.04 2.03 2.06 2oqbA1 PRO 115 HD2 0.08 0.08 0.23 -0.04 3.68 4.04 2oqbA1 PRO 115 HD3 0.07 0.22 0.16 -0.04 3.65 4.05 2oqbA1 HIS 116 H 0.20 0.15 -0.12 -0.55 8.41 8.09 2oqbA1 HIS 116 HA 0.06 0.12 0.43 -0.75 4.63 4.48 2oqbA1 HIS 116 HB2 0.05 0.04 0.10 -0.04 3.26 3.41 2oqbA1 HIS 116 HB3 0.07 -0.03 0.06 -0.04 3.20 3.26 2oqbA1 HIS 116 HD2 0.04 0.02 0.01 -0.04 6.97 6.99 2oqbA1 HIS 116 HE1 0.05 0.03 -0.04 -0.04 7.75 7.74 2oqbA1 ASP 117 H 0.23 0.06 -0.24 -0.55 8.40 7.90 2oqbA1 ASP 117 HA 0.34 0.09 0.40 -0.75 4.63 4.70 2oqbA1 ASP 117 HB2 0.26 0.04 0.15 -0.04 2.71 3.12 2oqbA1 ASP 117 HB3 0.44 0.04 0.00 -0.04 2.70 3.14 2oqbA1 PHE 118 H 0.05 0.42 -0.11 -0.55 8.34 8.14 2oqbA1 PHE 118 HA -1.46 0.00 0.37 -0.75 4.62 2.78 2oqbA1 PHE 118 HB2 -0.29 0.03 0.08 -0.04 3.15 2.92 2oqbA1 PHE 118 HB3 -0.16 0.14 0.26 -0.04 3.06 3.26 2oqbA1 PHE 118 HD2 -0.35 0.03 -0.15 -0.04 7.28 6.78 2oqbA1 PHE 118 HE2 -0.09 -0.01 -0.14 -0.04 7.38 7.10 2oqbA1 PHE 118 HZ -0.88 -0.05 -0.03 -0.04 7.32 6.32 2oqbA1 CYS 119 H -0.06 0.64 -0.13 -0.55 8.50 8.40 2oqbA1 CYS 119 HA -0.29 -0.00 0.33 -0.75 4.58 3.86 2oqbA1 CYS 119 HB2 -0.14 0.07 0.17 -0.04 2.97 3.03 2oqbA1 CYS 119 HB3 -0.11 -0.03 0.02 -0.04 2.97 2.81 2oqbA1 SER 120 H -0.16 0.49 -0.19 -0.55 8.46 8.06 2oqbA1 SER 120 HA -0.08 0.02 0.41 -0.75 4.49 4.09 2oqbA1 SER 120 HB2 0.03 0.01 0.11 -0.04 3.95 4.06 2oqbA1 SER 120 HB3 0.32 0.06 0.15 -0.04 3.93 4.43 2oqbA1 PHE 121 H -0.26 0.59 -0.03 -0.55 8.34 8.08 2oqbA1 PHE 121 HA -0.21 -0.02 0.43 -0.75 4.62 4.07 2oqbA1 PHE 121 HB2 -1.39 -0.03 0.05 -0.04 3.15 1.74 2oqbA1 PHE 121 HB3 -1.20 0.17 0.16 -0.04 3.06 2.15 2oqbA1 PHE 121 HD2 -0.53 0.03 -0.15 -0.04 7.28 6.60 2oqbA1 PHE 121 HE2 -0.72 -0.00 -0.17 -0.04 7.38 6.45 2oqbA1 PHE 121 HZ -0.07 0.00 -0.16 -0.04 7.32 7.05 2oqbA1 TYR 122 H -0.51 0.71 -0.14 -0.55 8.29 7.80 2oqbA1 TYR 122 HA -0.65 -0.03 0.31 -0.75 4.56 3.44 2oqbA1 TYR 122 HB2 -1.33 0.10 0.05 -0.04 3.06 1.84 2oqbA1 TYR 122 HB3 -0.50 0.10 0.08 -0.04 2.98 2.62 2oqbA1 TYR 122 HD2 -0.16 -0.00 -0.02 -0.04 7.15 6.93 2oqbA1 TYR 122 HE2 0.22 0.01 -0.04 -0.04 6.85 7.00 2oqbA1 ASN 123 H -0.22 0.54 -0.21 -0.55 8.53 8.10 2oqbA1 ASN 123 HA -0.23 0.00 0.40 -0.75 4.76 4.18 2oqbA1 ASN 123 HB2 -0.12 0.18 0.19 -0.04 2.88 3.08 2oqbA1 ASN 123 HB3 -0.11 -0.04 0.02 -0.04 2.79 2.61 2oqbA1 ASN 123 HD21 -0.08 -0.06 -0.02 -0.04 7.03 6.84 2oqbA1 ASN 123 HD22 -0.08 -0.02 -0.01 -0.04 7.74 7.59 2oqbA1 ILE 124 H -0.21 0.42 -0.22 -0.55 8.25 7.69 2oqbA1 ILE 124 HA -0.11 0.03 0.45 -0.75 4.18 3.80 2oqbA1 ILE 124 HB -0.24 0.14 0.14 -0.04 1.89 1.89 2oqbA1 ILE 124 HG12 -0.01 -0.04 0.03 -0.04 1.49 1.43 2oqbA1 ILE 124 HG13 -0.03 0.19 0.09 -0.04 1.21 1.41 2oqbA1 ILE 124 HG23 -0.07 -0.02 -0.12 -0.04 0.93 0.67 2oqbA1 ILE 124 HD13 0.17 -0.04 -0.03 -0.04 0.88 0.95 2oqbA1 LEU 125 H -0.44 0.49 -0.13 -0.55 8.37 7.75 2oqbA1 LEU 125 HA -0.21 -0.01 0.32 -0.75 4.35 3.70 2oqbA1 LEU 125 HB2 -0.53 0.08 0.09 -0.04 1.64 1.25 2oqbA1 LEU 125 HB3 -0.15 0.00 -0.11 -0.04 1.64 1.35 2oqbA1 LEU 125 HG -0.20 -0.02 -0.04 -0.04 1.64 1.34 2oqbA1 LEU 125 HD13 -0.95 -0.00 -0.12 -0.04 0.93 -0.18 2oqbA1 LEU 125 HD23 -0.42 -0.01 -0.13 -0.04 0.89 0.29 2oqbA1 LYS 126 H -0.26 0.66 -0.11 -0.55 8.42 8.16 2oqbA1 LYS 126 HA 0.00 -0.02 0.36 -0.75 4.32 3.91 2oqbA1 LYS 126 HB2 -0.22 0.08 0.12 -0.04 1.87 1.81 2oqbA1 LYS 126 HB3 -0.11 0.04 -0.02 -0.04 1.79 1.66 2oqbA1 LYS 126 HG2 -0.27 -0.06 -0.00 -0.04 1.46 1.09 2oqbA1 LYS 126 HG3 -0.65 0.14 0.01 -0.04 1.46 0.92 2oqbA1 LYS 126 HD2 -0.46 -0.02 -0.12 -0.04 1.69 1.05 2oqbA1 LYS 126 HD3 -0.25 0.00 -0.03 -0.04 1.68 1.36 2oqbA1 LYS 126 HE2 -0.39 -0.01 -0.03 -0.04 2.99 2.52 2oqbA1 LYS 126 HE3 -1.66 -0.03 -0.06 -0.04 2.99 1.20 2oqbA1 THR 127 H -0.13 0.43 -0.27 -0.55 8.28 7.77 2oqbA1 THR 127 HA -0.08 0.07 0.44 -0.75 4.39 4.07 2oqbA1 THR 127 HB -0.08 0.12 0.18 -0.04 4.32 4.49 2oqbA1 THR 127 HG23 -0.05 -0.02 -0.07 -0.04 1.22 1.04 2oqbA1 CYS 128 H -0.10 0.48 -0.10 -0.55 8.50 8.23 2oqbA1 CYS 128 HA -0.06 0.20 0.30 -0.75 4.58 4.26 2oqbA1 CYS 128 HB2 -0.08 0.04 -0.04 -0.04 2.97 2.85 2oqbA1 CYS 128 HB3 -0.05 -0.19 -0.36 -0.04 2.97 2.33 2oqbA1 ARG 129 H -0.12 0.41 -0.39 -0.55 8.46 7.80 2oqbA1 ARG 129 HA -0.13 0.04 0.52 -0.75 4.34 4.02 2oqbA1 ARG 129 HB2 -0.23 0.00 -0.02 -0.04 1.90 1.61 2oqbA1 ARG 129 HB3 -0.19 -0.06 0.01 -0.04 1.80 1.52 2oqbA1 ARG 129 HG2 -0.01 -0.12 -0.41 -0.04 1.67 1.09 2oqbA1 ARG 129 HG3 -0.05 0.26 -0.07 -0.04 1.67 1.77 2oqbA1 ARG 129 HD2 0.10 -0.12 -0.20 -0.04 3.22 2.95 2oqbA1 ARG 129 HD3 0.15 -0.04 -0.20 -0.04 3.22 3.09 2oqbA1 GLY 130 H -0.17 0.39 -0.41 -0.55 8.43 7.69 2oqbA1 GLY 130 HA2 -0.11 0.06 0.29 -0.51 4.01 3.74 2oqbA1 GLY 130 HA3 -0.16 0.01 0.43 -0.51 4.01 3.79 2oqbA1 HIS 131 H -0.25 0.42 -0.14 -0.55 8.41 7.89 2oqbA1 HIS 131 HA -0.03 0.15 0.51 -0.75 4.63 4.50 2oqbA1 HIS 131 HB2 -0.09 -0.01 0.06 -0.04 3.26 3.18 2oqbA1 HIS 131 HB3 -0.06 -0.05 0.03 -0.04 3.20 3.09 2oqbA1 HIS 131 HD2 -0.05 -0.06 -0.04 -0.04 6.97 6.78 2oqbA1 HIS 131 HE1 0.01 0.00 -0.00 -0.04 7.75 7.71