============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 3 0.900 2.200 39.793 109.802 -99.200 -91.000 PHE 10 1.000 -7.587 27.634 96.455 -99.200 -91.000 HIS 28 0.900 10.011 10.645 89.782 -99.200 -91.000 TYR 50 0.840 0.863 22.591 105.047 -99.200 -91.000 HIS 52 0.900 -7.239 14.177 108.316 -99.200 -91.000 PHE 58 1.000 5.570 21.672 95.015 -99.200 -91.000 PHE 76 1.000 -0.105 27.272 88.114 -99.200 -91.000 PHE 89 1.000 -5.738 24.248 92.291 -99.200 -91.000 HIS 93 0.900 -17.270 27.473 89.385 -99.200 -91.000 PHE 95 1.000 -6.485 26.864 87.026 -99.200 -91.000 PHE 98 1.000 -3.073 27.977 92.422 -99.200 -91.000 TYR 99 0.840 -4.459 31.865 85.661 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oqbB1 GLY 24 HA2 0.03 -0.08 0.15 -0.51 4.01 3.60 2oqbB1 GLY 24 HA3 -0.01 -0.08 0.19 -0.51 4.01 3.60 2oqbB1 SER 25 H 0.04 0.19 0.16 -0.55 8.46 8.31 2oqbB1 SER 25 HA -0.01 0.04 0.34 -0.75 4.49 4.10 2oqbB1 SER 25 HB2 -0.05 0.03 0.07 -0.04 3.95 3.96 2oqbB1 SER 25 HB3 -0.02 0.03 0.05 -0.04 3.93 3.95 2oqbB1 HIS 26 H -0.27 0.28 0.17 -0.55 8.41 8.05 2oqbB1 HIS 26 HA -0.00 0.09 0.50 -0.75 4.63 4.47 2oqbB1 HIS 26 HB2 -0.00 0.04 0.13 -0.04 3.26 3.39 2oqbB1 HIS 26 HB3 -0.00 0.09 -0.08 -0.04 3.20 3.16 2oqbB1 HIS 26 HD2 0.00 0.23 -0.40 -0.04 6.97 6.76 2oqbB1 HIS 26 HE1 0.00 0.01 -0.07 -0.04 7.75 7.64 2oqbB1 MET 27 H 0.10 0.13 0.15 -0.55 8.47 8.31 2oqbB1 MET 27 HA -0.02 0.17 0.93 -0.75 4.52 4.84 2oqbB1 MET 27 HB2 0.04 -0.01 0.07 -0.04 2.15 2.21 2oqbB1 MET 27 HB3 0.01 0.04 0.07 -0.04 2.03 2.11 2oqbB1 MET 27 HG2 0.02 -0.05 0.00 -0.04 2.63 2.57 2oqbB1 MET 27 HG3 0.01 0.02 0.01 -0.04 2.56 2.55 2oqbB1 MET 27 HE3 -0.01 0.00 0.04 -0.04 2.10 2.09 2oqbB1 ALA 28 H 0.01 0.27 0.21 -0.55 8.40 8.34 2oqbB1 ALA 28 HA 0.07 0.13 0.60 -0.75 4.34 4.38 2oqbB1 ALA 28 HB3 0.11 0.03 -0.05 -0.04 1.41 1.45 2oqbB1 THR 29 H 0.03 0.20 0.19 -0.55 8.28 8.15 2oqbB1 THR 29 HA 0.01 0.16 0.92 -0.75 4.39 4.72 2oqbB1 THR 29 HB 0.02 0.00 0.11 -0.04 4.32 4.42 2oqbB1 THR 29 HG23 0.01 -0.00 -0.14 -0.04 1.22 1.04 2oqbB1 VAL 30 H 0.01 0.22 0.16 -0.55 8.24 8.08 2oqbB1 VAL 30 HA 0.05 0.32 0.87 -0.75 4.13 4.61 2oqbB1 VAL 30 HB 0.01 -0.03 0.11 -0.04 2.12 2.16 2oqbB1 VAL 30 HG13 0.05 -0.00 -0.20 -0.04 0.97 0.79 2oqbB1 VAL 30 HG23 0.02 0.01 -0.19 -0.04 0.95 0.75 2oqbB1 SER 31 H 0.08 0.59 0.25 -0.55 8.46 8.84 2oqbB1 SER 31 HA -0.07 0.13 0.90 -0.75 4.49 4.70 2oqbB1 SER 31 HB2 0.22 -0.02 0.15 -0.04 3.95 4.26 2oqbB1 SER 31 HB3 -0.01 0.02 -0.00 -0.04 3.93 3.90 2oqbB1 VAL 32 H -0.25 0.21 0.20 -0.55 8.24 7.85 2oqbB1 VAL 32 HA 0.07 0.30 0.97 -0.75 4.13 4.72 2oqbB1 VAL 32 HB -0.07 -0.01 0.10 -0.04 2.12 2.09 2oqbB1 VAL 32 HG13 0.04 -0.01 -0.17 -0.04 0.97 0.79 2oqbB1 VAL 32 HG23 0.00 0.03 -0.21 -0.04 0.95 0.74 2oqbB1 PHE 33 H 0.28 0.72 0.24 -0.55 8.34 9.03 2oqbB1 PHE 33 HA 0.12 0.19 0.93 -0.75 4.62 5.10 2oqbB1 PHE 33 HB2 0.20 -0.06 0.20 -0.04 3.15 3.46 2oqbB1 PHE 33 HB3 0.29 -0.04 0.07 -0.04 3.06 3.34 2oqbB1 PHE 33 HD2 0.18 0.04 -0.10 -0.04 7.28 7.36 2oqbB1 PHE 33 HE2 0.11 0.00 -0.10 -0.04 7.38 7.35 2oqbB1 PHE 33 HZ 0.07 0.02 -0.26 -0.04 7.32 7.10 2oqbB1 PRO 34 HA 0.10 0.06 0.69 -0.51 4.44 4.78 2oqbB1 PRO 34 HB2 0.07 0.03 0.00 -0.04 2.28 2.33 2oqbB1 PRO 34 HB3 0.06 0.03 0.10 -0.04 2.02 2.17 2oqbB1 PRO 34 HG2 0.03 0.06 0.05 -0.04 2.03 2.12 2oqbB1 PRO 34 HG3 0.04 0.04 -0.01 -0.04 2.03 2.06 2oqbB1 PRO 34 HD2 0.07 0.08 0.21 -0.04 3.68 3.99 2oqbB1 PRO 34 HD3 0.00 0.30 -0.12 -0.04 3.65 3.79 2oqbB1 GLY 35 H 0.06 0.22 0.22 -0.55 8.43 8.39 2oqbB1 GLY 35 HA2 0.04 -0.06 0.41 -0.51 4.01 3.89 2oqbB1 GLY 35 HA3 0.06 0.04 0.40 -0.51 4.01 4.01 2oqbB1 ALA 36 H 0.03 0.35 0.01 -0.55 8.40 8.24 2oqbB1 ALA 36 HA -0.12 0.24 0.80 -0.75 4.34 4.50 2oqbB1 ALA 36 HB3 -0.22 -0.02 -0.02 -0.04 1.41 1.11 2oqbB1 ARG 37 H -0.18 0.56 0.36 -0.55 8.46 8.64 2oqbB1 ARG 37 HA -0.07 0.23 0.74 -0.75 4.34 4.49 2oqbB1 ARG 37 HB2 -0.07 0.00 0.03 -0.04 1.90 1.82 2oqbB1 ARG 37 HB3 -0.06 0.00 -0.07 -0.04 1.80 1.63 2oqbB1 ARG 37 HG2 -0.03 0.06 0.25 -0.04 1.67 1.91 2oqbB1 ARG 37 HG3 -0.03 0.04 -0.35 -0.04 1.67 1.28 2oqbB1 ARG 37 HD2 -0.03 0.01 -0.12 -0.04 3.22 3.05 2oqbB1 ARG 37 HD3 -0.02 -0.08 -0.02 -0.04 3.22 3.06 2oqbB1 LEU 38 H -0.07 0.49 0.18 -0.55 8.37 8.42 2oqbB1 LEU 38 HA -0.15 0.29 1.01 -0.75 4.35 4.75 2oqbB1 LEU 38 HB2 -0.13 -0.01 -0.20 -0.04 1.64 1.27 2oqbB1 LEU 38 HB3 -0.07 -0.04 0.03 -0.04 1.64 1.52 2oqbB1 LEU 38 HG -0.14 -0.00 -0.42 -0.04 1.64 1.04 2oqbB1 LEU 38 HD13 -0.43 0.01 -0.18 -0.04 0.93 0.29 2oqbB1 LEU 38 HD23 -0.02 -0.01 -0.18 -0.04 0.89 0.63 2oqbB1 LEU 39 H -0.11 0.74 0.30 -0.55 8.37 8.76 2oqbB1 LEU 39 HA -0.05 0.25 0.88 -0.75 4.35 4.67 2oqbB1 LEU 39 HB2 -0.06 -0.07 0.08 -0.04 1.64 1.55 2oqbB1 LEU 39 HB3 -0.05 0.07 -0.01 -0.04 1.64 1.61 2oqbB1 LEU 39 HG -0.06 -0.07 -0.32 -0.04 1.64 1.15 2oqbB1 LEU 39 HD13 -0.05 -0.00 -0.11 -0.04 0.93 0.73 2oqbB1 LEU 39 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.81 2oqbB1 THR 40 H -0.02 0.46 0.26 -0.55 8.28 8.44 2oqbB1 THR 40 HA -0.02 0.17 0.96 -0.75 4.39 4.75 2oqbB1 THR 40 HB 0.11 -0.39 0.30 -0.04 4.32 4.29 2oqbB1 THR 40 HG23 0.17 0.06 -0.01 -0.04 1.22 1.40 2oqbB1 ILE 41 H 0.01 0.59 0.32 -0.55 8.25 8.62 2oqbB1 ILE 41 HA -0.01 0.01 0.59 -0.75 4.18 4.01 2oqbB1 ILE 41 HB -0.01 0.04 0.09 -0.04 1.89 1.97 2oqbB1 ILE 41 HG12 -0.03 -0.01 -0.13 -0.04 1.49 1.28 2oqbB1 ILE 41 HG13 -0.04 -0.04 -0.31 -0.04 1.21 0.78 2oqbB1 ILE 41 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 2oqbB1 ILE 41 HD13 -0.05 -0.01 -0.38 -0.04 0.88 0.40 2oqbB1 GLY 42 H -0.03 -0.01 0.22 -0.55 8.43 8.06 2oqbB1 GLY 42 HA2 0.18 0.18 0.99 -0.51 4.01 4.85 2oqbB1 GLY 42 HA3 -0.07 0.11 0.42 -0.51 4.01 3.96 2oqbB1 ASP 43 H 0.07 0.31 0.15 -0.55 8.40 8.38 2oqbB1 ASP 43 HA 0.01 0.11 0.86 -0.75 4.63 4.86 2oqbB1 ASP 43 HB2 0.01 0.01 0.02 -0.04 2.71 2.71 2oqbB1 ASP 43 HB3 0.01 0.06 0.01 -0.04 2.70 2.73 2oqbB1 ALA 44 H 0.01 -0.20 0.15 -0.55 8.40 7.81 2oqbB1 ALA 44 HA 0.02 0.17 0.54 -0.75 4.34 4.32 2oqbB1 ALA 44 HB3 0.04 0.03 -0.03 -0.04 1.41 1.40 2oqbB1 ASN 45 H 0.00 -0.10 0.19 -0.55 8.53 8.07 2oqbB1 ASN 45 HA 0.00 0.25 0.64 -0.75 4.76 4.90 2oqbB1 ASN 45 HB2 -0.00 0.03 0.17 -0.04 2.88 3.04 2oqbB1 ASN 45 HB3 0.00 0.08 -0.03 -0.04 2.79 2.81 2oqbB1 ASN 45 HD21 -0.01 0.00 -0.05 -0.04 7.03 6.94 2oqbB1 ASN 45 HD22 -0.01 0.04 -0.02 -0.04 7.74 7.71 2oqbB1 GLY 46 H -0.01 -0.12 0.10 -0.55 8.43 7.86 2oqbB1 GLY 46 HA2 -0.01 0.05 0.31 -0.51 4.01 3.86 2oqbB1 GLY 46 HA3 -0.01 0.18 0.83 -0.51 4.01 4.50 2oqbB1 GLU 47 H -0.02 0.09 0.03 -0.55 8.60 8.16 2oqbB1 GLU 47 HA -0.02 0.10 0.33 -0.75 4.29 3.94 2oqbB1 GLU 47 HB2 -0.03 -0.01 0.02 -0.04 2.09 2.03 2oqbB1 GLU 47 HB3 -0.03 0.03 0.06 -0.04 1.99 2.02 2oqbB1 GLU 47 HG2 -0.02 -0.01 0.04 -0.04 2.34 2.31 2oqbB1 GLU 47 HG3 -0.02 0.04 0.02 -0.04 2.34 2.34 2oqbB1 ILE 48 H -0.03 0.10 0.14 -0.55 8.25 7.91 2oqbB1 ILE 48 HA -0.03 0.08 0.54 -0.75 4.18 4.02 2oqbB1 ILE 48 HB -0.04 -0.01 0.20 -0.04 1.89 2.00 2oqbB1 ILE 48 HG12 -0.03 -0.06 0.15 -0.04 1.49 1.52 2oqbB1 ILE 48 HG13 -0.03 0.02 0.05 -0.04 1.21 1.20 2oqbB1 ILE 48 HG23 -0.04 0.01 -0.07 -0.04 0.93 0.79 2oqbB1 ILE 48 HD13 -0.02 0.02 -0.01 -0.04 0.88 0.83 2oqbB1 GLN 49 H -0.07 0.39 0.49 -0.55 8.47 8.73 2oqbB1 GLN 49 HA -0.12 0.08 0.60 -0.75 4.36 4.17 2oqbB1 GLN 49 HB2 -0.18 -0.14 0.16 -0.04 2.15 1.95 2oqbB1 GLN 49 HB3 -0.30 0.02 -0.07 -0.04 2.02 1.62 2oqbB1 GLN 49 HG2 -0.08 -0.00 -0.12 -0.04 2.40 2.16 2oqbB1 GLN 49 HG3 -0.06 0.34 -0.05 -0.04 2.39 2.58 2oqbB1 GLN 49 HE21 -0.01 0.01 -0.08 -0.04 6.97 6.85 2oqbB1 GLN 49 HE22 -0.04 0.04 -0.08 -0.04 7.69 7.57 2oqbB1 ARG 50 H -0.11 0.18 0.15 -0.55 8.46 8.13 2oqbB1 ARG 50 HA -0.08 0.31 0.56 -0.75 4.34 4.38 2oqbB1 ARG 50 HB2 -0.06 -0.04 0.17 -0.04 1.90 1.93 2oqbB1 ARG 50 HB3 -0.04 0.05 -0.05 -0.04 1.80 1.72 2oqbB1 ARG 50 HG2 -0.04 0.00 0.05 -0.04 1.67 1.63 2oqbB1 ARG 50 HG3 -0.06 0.04 -0.00 -0.04 1.67 1.60 2oqbB1 ARG 50 HD2 -0.04 0.00 0.06 -0.04 3.22 3.20 2oqbB1 ARG 50 HD3 -0.04 -0.01 0.03 -0.04 3.22 3.16 2oqbB1 HIS 51 H -0.12 0.39 0.29 -0.55 8.41 8.42 2oqbB1 HIS 51 HA -0.01 0.08 0.56 -0.75 4.63 4.51 2oqbB1 HIS 51 HB2 -0.01 -0.05 0.08 -0.04 3.26 3.25 2oqbB1 HIS 51 HB3 0.00 -0.00 0.05 -0.04 3.20 3.21 2oqbB1 HIS 51 HD2 -0.00 -0.01 -0.02 -0.04 6.97 6.90 2oqbB1 HIS 51 HE1 -0.00 -0.08 0.04 -0.04 7.75 7.66 2oqbB1 ALA 52 H 0.05 0.08 0.10 -0.55 8.40 8.08 2oqbB1 ALA 52 HA 0.02 0.18 0.54 -0.75 4.34 4.33 2oqbB1 ALA 52 HB3 0.02 0.01 -0.00 -0.04 1.41 1.39 2oqbB1 GLU 53 H -0.00 0.17 -0.04 -0.55 8.60 8.18 2oqbB1 GLU 53 HA -0.03 0.16 0.48 -0.75 4.29 4.15 2oqbB1 GLU 53 HB2 -0.02 0.06 -0.05 -0.04 2.09 2.04 2oqbB1 GLU 53 HB3 -0.02 -0.00 0.14 -0.04 1.99 2.07 2oqbB1 GLU 53 HG2 -0.02 -0.01 -0.03 -0.04 2.34 2.24 2oqbB1 GLU 53 HG3 -0.03 0.00 0.05 -0.04 2.34 2.32 2oqbB1 GLN 54 H -0.02 0.47 0.17 -0.55 8.47 8.54 2oqbB1 GLN 54 HA -0.00 0.09 0.66 -0.75 4.36 4.35 2oqbB1 GLN 54 HB2 -0.01 -0.01 0.15 -0.04 2.15 2.24 2oqbB1 GLN 54 HB3 0.00 0.10 -0.05 -0.04 2.02 2.03 2oqbB1 GLN 54 HG2 0.01 0.04 0.02 -0.04 2.40 2.43 2oqbB1 GLN 54 HG3 0.01 -0.11 -0.01 -0.04 2.39 2.24 2oqbB1 GLN 54 HE21 0.03 -0.00 -0.01 -0.04 6.97 6.94 2oqbB1 GLN 54 HE22 0.02 0.01 0.00 -0.04 7.69 7.68 2oqbB1 GLN 55 H -0.00 0.14 0.23 -0.55 8.47 8.29 2oqbB1 GLN 55 HA -0.01 0.11 0.66 -0.75 4.36 4.36 2oqbB1 GLN 55 HB2 -0.00 -0.00 0.13 -0.04 2.15 2.24 2oqbB1 GLN 55 HB3 -0.00 0.01 0.03 -0.04 2.02 2.01 2oqbB1 GLN 55 HG2 -0.01 0.01 -0.06 -0.04 2.40 2.30 2oqbB1 GLN 55 HG3 -0.01 0.02 0.03 -0.04 2.39 2.39 2oqbB1 GLN 55 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 2oqbB1 GLN 55 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.62 2oqbB1 ALA 56 H -0.00 0.15 0.12 -0.55 8.40 8.12 2oqbB1 ALA 56 HA 0.02 -0.01 0.41 -0.75 4.34 4.01 2oqbB1 ALA 56 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 2oqbB1 LEU 57 H 0.01 0.56 0.17 -0.55 8.37 8.57 2oqbB1 LEU 57 HA 0.06 0.27 0.93 -0.75 4.35 4.86 2oqbB1 LEU 57 HB2 -0.02 0.00 -0.27 -0.04 1.64 1.31 2oqbB1 LEU 57 HB3 0.02 -0.04 -0.19 -0.04 1.64 1.39 2oqbB1 LEU 57 HG 0.00 0.06 -0.58 -0.04 1.64 1.08 2oqbB1 LEU 57 HD13 -0.02 -0.04 -0.25 -0.04 0.93 0.57 2oqbB1 LEU 57 HD23 0.04 0.01 -0.26 -0.04 0.89 0.63 2oqbB1 ARG 58 H 0.12 0.66 0.27 -0.55 8.46 8.96 2oqbB1 ARG 58 HA 0.11 0.19 0.99 -0.75 4.34 4.88 2oqbB1 ARG 58 HB2 0.12 0.00 -0.08 -0.04 1.90 1.90 2oqbB1 ARG 58 HB3 0.10 -0.03 -0.01 -0.04 1.80 1.82 2oqbB1 ARG 58 HG2 0.17 0.11 0.08 -0.04 1.67 1.99 2oqbB1 ARG 58 HG3 0.22 -0.03 -0.08 -0.04 1.67 1.74 2oqbB1 ARG 58 HD2 0.06 -0.01 -0.10 -0.04 3.22 3.13 2oqbB1 ARG 58 HD3 0.05 0.01 -0.06 -0.04 3.22 3.18 2oqbB1 LEU 59 H 0.16 0.56 0.19 -0.55 8.37 8.74 2oqbB1 LEU 59 HA 0.12 0.22 0.96 -0.75 4.35 4.90 2oqbB1 LEU 59 HB2 -0.06 -0.04 -0.01 -0.04 1.64 1.49 2oqbB1 LEU 59 HB3 0.20 -0.03 0.11 -0.04 1.64 1.87 2oqbB1 LEU 59 HG 0.12 0.07 -0.09 -0.04 1.64 1.70 2oqbB1 LEU 59 HD13 -0.22 -0.01 -0.16 -0.04 0.93 0.49 2oqbB1 LEU 59 HD23 0.29 -0.00 -0.38 -0.04 0.89 0.76 2oqbB1 GLU 60 H 0.21 0.75 0.39 -0.55 8.60 9.40 2oqbB1 GLU 60 HA 0.25 0.34 1.11 -0.75 4.29 5.24 2oqbB1 GLU 60 HB2 0.30 -0.01 0.07 -0.04 2.09 2.41 2oqbB1 GLU 60 HB3 0.17 0.01 -0.07 -0.04 1.99 2.07 2oqbB1 GLU 60 HG2 0.14 0.00 -0.19 -0.04 2.34 2.26 2oqbB1 GLU 60 HG3 0.27 -0.03 -0.41 -0.04 2.34 2.12 2oqbB1 VAL 61 H 0.25 0.67 0.33 -0.55 8.24 8.94 2oqbB1 VAL 61 HA 0.18 0.37 1.08 -0.75 4.13 5.00 2oqbB1 VAL 61 HB 0.24 -0.08 0.12 -0.04 2.12 2.35 2oqbB1 VAL 61 HG13 0.05 -0.00 -0.22 -0.04 0.97 0.76 2oqbB1 VAL 61 HG23 0.40 0.01 -0.18 -0.04 0.95 1.14 2oqbB1 ARG 62 H 0.09 0.72 0.23 -0.55 8.46 8.95 2oqbB1 ARG 62 HA 0.06 0.23 0.92 -0.75 4.34 4.80 2oqbB1 ARG 62 HB2 0.07 -0.03 0.17 -0.04 1.90 2.08 2oqbB1 ARG 62 HB3 0.06 0.02 0.07 -0.04 1.80 1.91 2oqbB1 ARG 62 HG2 0.06 0.10 0.00 -0.04 1.67 1.79 2oqbB1 ARG 62 HG3 0.10 -0.07 -0.38 -0.04 1.67 1.28 2oqbB1 ARG 62 HD2 0.09 -0.01 -0.10 -0.04 3.22 3.16 2oqbB1 ARG 62 HD3 0.06 0.01 -0.05 -0.04 3.22 3.19 2oqbB1 ALA 63 H 0.03 0.23 0.15 -0.55 8.40 8.27 2oqbB1 ALA 63 HA 0.01 0.01 0.65 -0.75 4.34 4.26 2oqbB1 ALA 63 HB3 -0.01 0.02 0.00 -0.04 1.41 1.39 2oqbB1 GLY 64 H -0.00 0.56 0.43 -0.55 8.43 8.87 2oqbB1 GLY 64 HA2 -0.01 0.19 0.89 -0.51 4.01 4.57 2oqbB1 GLY 64 HA3 -0.01 -0.02 0.44 -0.51 4.01 3.91 2oqbB1 PRO 65 HA -0.02 0.10 0.39 -0.51 4.44 4.39 2oqbB1 PRO 65 HB2 -0.02 0.01 0.03 -0.04 2.28 2.26 2oqbB1 PRO 65 HB3 -0.02 0.05 0.10 -0.04 2.02 2.10 2oqbB1 PRO 65 HG2 -0.02 0.03 0.10 -0.04 2.03 2.10 2oqbB1 PRO 65 HG3 -0.02 0.06 0.11 -0.04 2.03 2.13 2oqbB1 PRO 65 HD2 -0.02 0.07 0.24 -0.04 3.68 3.93 2oqbB1 PRO 65 HD3 -0.02 0.16 0.24 -0.04 3.65 4.00 2oqbB1 ASP 66 H -0.01 -0.07 -0.19 -0.55 8.40 7.58 2oqbB1 ASP 66 HA -0.02 0.36 0.99 -0.75 4.63 5.21 2oqbB1 ASP 66 HB2 -0.01 -0.06 0.00 -0.04 2.71 2.61 2oqbB1 ASP 66 HB3 -0.01 -0.01 0.13 -0.04 2.70 2.77 2oqbB1 ALA 67 H -0.01 0.04 0.03 -0.55 8.40 7.92 2oqbB1 ALA 67 HA -0.01 0.39 0.75 -0.75 4.34 4.72 2oqbB1 ALA 67 HB3 0.00 -0.02 -0.09 -0.04 1.41 1.26 2oqbB1 ALA 68 H 0.00 0.68 0.30 -0.55 8.40 8.84 2oqbB1 ALA 68 HA 0.00 0.10 0.97 -0.75 4.34 4.66 2oqbB1 ALA 68 HB3 -0.03 0.01 -0.01 -0.04 1.41 1.34 2oqbB1 GLY 69 H 0.04 0.68 0.29 -0.55 8.43 8.88 2oqbB1 GLY 69 HA2 0.04 0.15 0.91 -0.51 4.01 4.60 2oqbB1 GLY 69 HA3 0.05 0.03 0.41 -0.51 4.01 3.98 2oqbB1 ILE 70 H 0.07 0.67 0.39 -0.55 8.25 8.82 2oqbB1 ILE 70 HA 0.16 0.32 1.03 -0.75 4.18 4.94 2oqbB1 ILE 70 HB 0.20 -0.06 0.02 -0.04 1.89 2.01 2oqbB1 ILE 70 HG12 0.31 0.03 -0.16 -0.04 1.49 1.62 2oqbB1 ILE 70 HG13 0.16 0.01 -0.36 -0.04 1.21 0.98 2oqbB1 ILE 70 HG23 0.25 -0.01 -0.24 -0.04 0.93 0.89 2oqbB1 ILE 70 HD13 0.37 -0.01 -0.18 -0.04 0.88 1.02 2oqbB1 ALA 71 H 0.12 0.58 0.32 -0.55 8.40 8.88 2oqbB1 ALA 71 HA -0.09 0.21 0.81 -0.75 4.34 4.52 2oqbB1 ALA 71 HB3 -0.13 0.01 0.01 -0.04 1.41 1.26 2oqbB1 LEU 72 H -0.12 0.68 0.32 -0.55 8.37 8.70 2oqbB1 LEU 72 HA -0.00 0.33 1.10 -0.75 4.35 5.02 2oqbB1 LEU 72 HB2 0.05 -0.06 0.07 -0.04 1.64 1.66 2oqbB1 LEU 72 HB3 -0.00 0.00 -0.15 -0.04 1.64 1.45 2oqbB1 LEU 72 HG 0.02 0.03 -0.14 -0.04 1.64 1.51 2oqbB1 LEU 72 HD13 0.17 -0.03 -0.29 -0.04 0.93 0.74 2oqbB1 LEU 72 HD23 -0.09 -0.01 -0.27 -0.04 0.89 0.48 2oqbB1 TYR 73 H 0.14 0.66 0.31 -0.55 8.29 8.85 2oqbB1 TYR 73 HA 0.04 0.31 0.97 -0.75 4.56 5.13 2oqbB1 TYR 73 HB2 0.03 -0.02 0.06 -0.04 3.06 3.09 2oqbB1 TYR 73 HB3 0.02 0.02 -0.08 -0.04 2.98 2.90 2oqbB1 TYR 73 HD2 0.03 0.07 -0.31 -0.04 7.15 6.90 2oqbB1 TYR 73 HE2 0.03 0.01 -0.11 -0.04 6.85 6.74 2oqbB1 SER 74 H 0.13 0.53 0.25 -0.55 8.46 8.83 2oqbB1 SER 74 HA 0.10 0.28 0.75 -0.75 4.49 4.86 2oqbB1 SER 74 HB2 0.08 0.04 0.22 -0.04 3.95 4.25 2oqbB1 SER 74 HB3 0.07 0.11 0.16 -0.04 3.93 4.23 2oqbB1 HIS 75 H 0.17 0.26 0.23 -0.55 8.41 8.52 2oqbB1 HIS 75 HA 0.04 0.12 0.46 -0.75 4.63 4.50 2oqbB1 HIS 75 HB2 0.03 0.06 0.17 -0.04 3.26 3.47 2oqbB1 HIS 75 HB3 0.02 -0.02 0.13 -0.04 3.20 3.29 2oqbB1 HIS 75 HD2 0.01 -0.01 -0.12 -0.04 6.97 6.82 2oqbB1 HIS 75 HE1 0.01 0.00 0.02 -0.04 7.75 7.74 2oqbB1 GLU 76 H 0.08 0.01 -0.29 -0.55 8.60 7.86 2oqbB1 GLU 76 HA -0.06 0.20 0.59 -0.75 4.29 4.27 2oqbB1 GLU 76 HB2 0.05 -0.08 0.03 -0.04 2.09 2.05 2oqbB1 GLU 76 HB3 0.03 0.06 0.12 -0.04 1.99 2.16 2oqbB1 GLU 76 HG2 0.05 0.04 0.01 -0.04 2.34 2.40 2oqbB1 GLU 76 HG3 0.07 0.07 -0.04 -0.04 2.34 2.40 2oqbB1 ASP 77 H 0.02 0.47 -0.62 -0.55 8.40 7.72 2oqbB1 ASP 77 HA 0.07 0.10 0.19 -0.75 4.63 4.24 2oqbB1 ASP 77 HB2 -0.02 0.16 -0.01 -0.04 2.71 2.80 2oqbB1 ASP 77 HB3 -0.07 -0.04 0.13 -0.04 2.70 2.67 2oqbB1 VAL 78 H 0.09 -0.08 -0.37 -0.55 8.24 7.33 2oqbB1 VAL 78 HA 0.10 0.17 0.68 -0.75 4.13 4.32 2oqbB1 VAL 78 HB 0.06 -0.13 0.05 -0.04 2.12 2.07 2oqbB1 VAL 78 HG13 0.04 0.02 -0.21 -0.04 0.97 0.78 2oqbB1 VAL 78 HG23 0.04 0.02 -0.07 -0.04 0.95 0.91 2oqbB1 CYS 79 H 0.09 0.19 0.12 -0.55 8.50 8.35 2oqbB1 CYS 79 HA -0.25 0.22 0.74 -0.75 4.58 4.53 2oqbB1 CYS 79 HB2 0.03 0.03 0.05 -0.04 2.97 3.04 2oqbB1 CYS 79 HB3 -0.02 -0.01 0.14 -0.04 2.97 3.04 2oqbB1 VAL 80 H -0.07 0.60 0.34 -0.55 8.24 8.56 2oqbB1 VAL 80 HA 0.02 0.14 0.57 -0.75 4.13 4.10 2oqbB1 VAL 80 HB 0.04 -0.03 0.02 -0.04 2.12 2.11 2oqbB1 VAL 80 HG13 0.03 0.03 -0.10 -0.04 0.97 0.89 2oqbB1 VAL 80 HG23 0.03 0.04 -0.16 -0.04 0.95 0.81 2oqbB1 PHE 81 H -0.01 0.26 0.10 -0.55 8.34 8.14 2oqbB1 PHE 81 HA -0.04 0.13 0.47 -0.75 4.62 4.43 2oqbB1 PHE 81 HB2 -0.03 0.11 -0.13 -0.04 3.15 3.06 2oqbB1 PHE 81 HB3 -0.05 -0.10 -0.09 -0.04 3.06 2.78 2oqbB1 PHE 81 HD2 -0.01 -0.02 -0.19 -0.04 7.28 7.02 2oqbB1 PHE 81 HE2 0.03 -0.01 -0.18 -0.04 7.38 7.19 2oqbB1 PHE 81 HZ 0.04 0.00 -0.17 -0.04 7.32 7.15 2oqbB1 LYS 82 H -0.76 0.31 0.15 -0.55 8.42 7.57 2oqbB1 LYS 82 HA -0.30 0.19 0.51 -0.75 4.32 3.97 2oqbB1 LYS 82 HB2 -0.15 0.12 0.19 -0.04 1.87 1.99 2oqbB1 LYS 82 HB3 -0.19 -0.03 0.09 -0.04 1.79 1.62 2oqbB1 LYS 82 HG2 -0.12 0.00 -0.08 -0.04 1.46 1.22 2oqbB1 LYS 82 HG3 -0.23 -0.07 -0.01 -0.04 1.46 1.11 2oqbB1 LYS 82 HD2 -0.17 -0.01 -0.36 -0.04 1.69 1.11 2oqbB1 LYS 82 HD3 -0.09 0.03 -0.13 -0.04 1.68 1.44 2oqbB1 LYS 82 HE2 -0.06 0.01 -0.06 -0.04 2.99 2.84 2oqbB1 LYS 82 HE3 -0.09 -0.01 -0.06 -0.04 2.99 2.79 2oqbB1 CYS 83 H -0.13 0.66 0.36 -0.55 8.50 8.84 2oqbB1 CYS 83 HA -0.14 0.07 0.38 -0.75 4.58 4.14 2oqbB1 CYS 83 HB2 0.00 -0.00 0.15 -0.04 2.97 3.07 2oqbB1 CYS 83 HB3 -0.29 0.12 -0.16 -0.04 2.97 2.60 2oqbB1 SER 84 H 0.00 0.20 0.17 -0.55 8.46 8.29 2oqbB1 SER 84 HA 0.03 0.25 0.95 -0.75 4.49 4.97 2oqbB1 SER 84 HB2 0.00 0.00 -0.01 -0.04 3.95 3.90 2oqbB1 SER 84 HB3 0.01 -0.02 0.09 -0.04 3.93 3.96 2oqbB1 VAL 85 H 0.05 0.72 0.27 -0.55 8.24 8.73 2oqbB1 VAL 85 HA 0.08 0.13 0.94 -0.75 4.13 4.53 2oqbB1 VAL 85 HB 0.04 -0.02 0.11 -0.04 2.12 2.21 2oqbB1 VAL 85 HG13 0.09 0.02 -0.18 -0.04 0.97 0.85 2oqbB1 VAL 85 HG23 0.22 -0.01 -0.18 -0.04 0.95 0.94 2oqbB1 SER 86 H 0.04 0.14 0.18 -0.55 8.46 8.27 2oqbB1 SER 86 HA 0.00 0.37 0.74 -0.75 4.49 4.84 2oqbB1 SER 86 HB2 0.00 0.10 0.29 -0.04 3.95 4.30 2oqbB1 SER 86 HB3 0.01 -0.02 -0.07 -0.04 3.93 3.81 2oqbB1 ARG 87 H 0.00 0.28 0.30 -0.55 8.46 8.49 2oqbB1 ARG 87 HA 0.00 -0.00 0.51 -0.75 4.34 4.10 2oqbB1 ARG 87 HB2 -0.00 0.20 0.25 -0.04 1.90 2.30 2oqbB1 ARG 87 HB3 0.00 -0.09 0.14 -0.04 1.80 1.81 2oqbB1 ARG 87 HG2 0.01 -0.02 0.00 -0.04 1.67 1.61 2oqbB1 ARG 87 HG3 -0.00 0.00 0.12 -0.04 1.67 1.75 2oqbB1 ARG 87 HD2 0.00 -0.05 0.01 -0.04 3.22 3.13 2oqbB1 ARG 87 HD3 0.00 -0.03 0.03 -0.04 3.22 3.18 2oqbB1 GLU 88 H 0.01 -0.02 -0.29 -0.55 8.60 7.76 2oqbB1 GLU 88 HA 0.01 0.13 0.42 -0.75 4.29 4.10 2oqbB1 GLU 88 HB2 0.01 -0.04 0.02 -0.04 2.09 2.04 2oqbB1 GLU 88 HB3 0.01 0.00 0.05 -0.04 1.99 2.01 2oqbB1 GLU 88 HG2 0.01 -0.00 0.02 -0.04 2.34 2.33 2oqbB1 GLU 88 HG3 0.01 0.04 -0.02 -0.04 2.34 2.33 2oqbB1 THR 89 H 0.03 0.28 -0.26 -0.55 8.28 7.78 2oqbB1 THR 89 HA 0.04 -0.02 0.28 -0.75 4.39 3.93 2oqbB1 THR 89 HB 0.07 0.12 0.09 -0.04 4.32 4.56 2oqbB1 THR 89 HG23 0.09 0.01 -0.14 -0.04 1.22 1.14 2oqbB1 GLU 90 H 0.03 0.16 0.26 -0.55 8.60 8.51 2oqbB1 GLU 90 HA 0.01 0.12 0.73 -0.75 4.29 4.39 2oqbB1 GLU 90 HB2 0.01 0.11 0.31 -0.04 2.09 2.47 2oqbB1 GLU 90 HB3 -0.00 -0.04 0.10 -0.04 1.99 2.00 2oqbB1 GLU 90 HG2 0.01 0.02 0.07 -0.04 2.34 2.39 2oqbB1 GLU 90 HG3 0.01 0.07 0.11 -0.04 2.34 2.50 2oqbB1 CYS 91 H -0.01 0.38 0.27 -0.55 8.50 8.59 2oqbB1 CYS 91 HA -0.18 0.12 0.59 -0.75 4.58 4.35 2oqbB1 CYS 91 HB2 -0.58 0.04 0.13 -0.04 2.97 2.53 2oqbB1 CYS 91 HB3 -0.02 -0.03 -0.07 -0.04 2.97 2.80 2oqbB1 SER 92 H -0.60 0.48 0.29 -0.55 8.46 8.09 2oqbB1 SER 92 HA 0.05 0.07 0.66 -0.75 4.49 4.52 2oqbB1 SER 92 HB2 -0.04 0.07 -0.22 -0.04 3.95 3.72 2oqbB1 SER 92 HB3 -0.09 -0.09 -0.07 -0.04 3.93 3.64 2oqbB1 ARG 93 H 0.32 0.12 0.14 -0.55 8.46 8.49 2oqbB1 ARG 93 HA 0.37 0.18 0.73 -0.75 4.34 4.86 2oqbB1 ARG 93 HB2 0.27 -0.01 0.12 -0.04 1.90 2.23 2oqbB1 ARG 93 HB3 0.08 -0.04 0.10 -0.04 1.80 1.90 2oqbB1 ARG 93 HG2 -0.11 -0.02 -0.32 -0.04 1.67 1.18 2oqbB1 ARG 93 HG3 -0.40 0.04 -0.06 -0.04 1.67 1.21 2oqbB1 ARG 93 HD2 -0.15 0.03 -0.01 -0.04 3.22 3.05 2oqbB1 ARG 93 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.08 2oqbB1 VAL 94 H -0.08 0.70 0.14 -0.55 8.24 8.44 2oqbB1 VAL 94 HA -0.06 0.12 0.61 -0.75 4.13 4.05 2oqbB1 VAL 94 HB -0.05 -0.10 -0.15 -0.04 2.12 1.78 2oqbB1 VAL 94 HG13 -0.06 -0.01 -0.15 -0.04 0.97 0.71 2oqbB1 VAL 94 HG23 -0.06 0.04 -0.21 -0.04 0.95 0.68 2oqbB1 GLY 95 H -0.07 0.15 0.05 -0.55 8.43 8.01 2oqbB1 GLY 95 HA2 -0.08 0.07 0.31 -0.51 4.01 3.80 2oqbB1 GLY 95 HA3 -0.10 -0.02 0.46 -0.51 4.01 3.85 2oqbB1 ARG 96 H -0.11 0.09 0.19 -0.55 8.46 8.08 2oqbB1 ARG 96 HA -0.19 0.27 0.88 -0.75 4.34 4.55 2oqbB1 ARG 96 HB2 -0.07 -0.01 0.09 -0.04 1.90 1.87 2oqbB1 ARG 96 HB3 -0.06 -0.01 0.15 -0.04 1.80 1.84 2oqbB1 ARG 96 HG2 -0.06 0.05 -0.00 -0.04 1.67 1.62 2oqbB1 ARG 96 HG3 -0.07 -0.06 -0.18 -0.04 1.67 1.33 2oqbB1 ARG 96 HD2 -0.03 0.03 -0.01 -0.04 3.22 3.16 2oqbB1 ARG 96 HD3 -0.04 -0.01 -0.00 -0.04 3.22 3.13 2oqbB1 GLN 97 H -0.23 0.09 0.09 -0.55 8.47 7.87 2oqbB1 GLN 97 HA -0.24 0.16 0.69 -0.75 4.36 4.22 2oqbB1 GLN 97 HB2 0.13 -0.01 -0.14 -0.04 2.15 2.09 2oqbB1 GLN 97 HB3 0.01 -0.01 -0.37 -0.04 2.02 1.62 2oqbB1 GLN 97 HG2 -0.03 -0.08 -0.08 -0.04 2.40 2.17 2oqbB1 GLN 97 HG3 0.04 0.06 -0.09 -0.04 2.39 2.35 2oqbB1 GLN 97 HE21 0.06 0.12 -0.19 -0.04 6.97 6.91 2oqbB1 GLN 97 HE22 0.08 0.46 -0.28 -0.04 7.69 7.91 2oqbB1 SER 98 H -0.41 0.37 0.17 -0.55 8.46 8.04 2oqbB1 SER 98 HA 0.11 0.28 1.14 -0.75 4.49 5.26 2oqbB1 SER 98 HB2 -0.08 0.05 0.01 -0.04 3.95 3.90 2oqbB1 SER 98 HB3 -0.02 0.03 0.04 -0.04 3.93 3.93 2oqbB1 PHE 99 H 0.15 0.60 0.33 -0.55 8.34 8.87 2oqbB1 PHE 99 HA 0.15 0.22 0.93 -0.75 4.62 5.16 2oqbB1 PHE 99 HB2 0.61 -0.01 -0.36 -0.04 3.15 3.36 2oqbB1 PHE 99 HB3 0.26 -0.06 -0.01 -0.04 3.06 3.21 2oqbB1 PHE 99 HD2 0.45 -0.04 -0.22 -0.04 7.28 7.43 2oqbB1 PHE 99 HE2 0.31 -0.03 -0.20 -0.04 7.38 7.43 2oqbB1 PHE 99 HZ 0.13 0.04 -0.18 -0.04 7.32 7.27 2oqbB1 ILE 100 H -0.32 0.68 0.30 -0.55 8.25 8.36 2oqbB1 ILE 100 HA -0.10 0.30 1.15 -0.75 4.18 4.77 2oqbB1 ILE 100 HB -0.09 -0.07 -0.00 -0.04 1.89 1.68 2oqbB1 ILE 100 HG12 -0.08 -0.02 -0.19 -0.04 1.49 1.16 2oqbB1 ILE 100 HG13 -0.08 0.23 0.05 -0.04 1.21 1.37 2oqbB1 ILE 100 HG23 -0.14 0.04 -0.03 -0.04 0.93 0.76 2oqbB1 ILE 100 HD13 -0.05 -0.03 -0.13 -0.04 0.88 0.63 2oqbB1 ILE 101 H -0.09 0.56 0.36 -0.55 8.25 8.53 2oqbB1 ILE 101 HA -0.07 0.25 0.98 -0.75 4.18 4.58 2oqbB1 ILE 101 HB 0.08 -0.07 0.06 -0.04 1.89 1.91 2oqbB1 ILE 101 HG12 0.24 0.07 -0.13 -0.04 1.49 1.63 2oqbB1 ILE 101 HG13 0.13 -0.08 -0.57 -0.04 1.21 0.65 2oqbB1 ILE 101 HG23 0.18 0.01 -0.17 -0.04 0.93 0.91 2oqbB1 ILE 101 HD13 0.44 -0.01 -0.19 -0.04 0.88 1.07 2oqbB1 THR 102 H 0.00 0.82 0.33 -0.55 8.28 8.88 2oqbB1 THR 102 HA 0.02 0.24 1.08 -0.75 4.39 4.97 2oqbB1 THR 102 HB -0.00 -0.01 0.08 -0.04 4.32 4.35 2oqbB1 THR 102 HG23 0.01 0.00 -0.26 -0.04 1.22 0.93 2oqbB1 LEU 103 H 0.04 0.76 0.25 -0.55 8.37 8.87 2oqbB1 LEU 103 HA 0.04 0.08 0.86 -0.75 4.35 4.57 2oqbB1 LEU 103 HB2 0.08 -0.00 0.11 -0.04 1.64 1.78 2oqbB1 LEU 103 HB3 0.05 -0.03 0.05 -0.04 1.64 1.67 2oqbB1 LEU 103 HG 0.12 -0.05 -0.51 -0.04 1.64 1.16 2oqbB1 LEU 103 HD13 0.18 -0.01 -0.06 -0.04 0.93 1.01 2oqbB1 LEU 103 HD23 0.07 0.02 0.01 -0.04 0.89 0.95 2oqbB1 GLY 104 H 0.02 0.13 0.14 -0.55 8.43 8.18 2oqbB1 GLY 104 HA2 0.01 0.05 0.37 -0.51 4.01 3.93 2oqbB1 GLY 104 HA3 0.01 0.01 0.53 -0.51 4.01 4.05 2oqbB1 CYS 105 H 0.01 0.11 0.25 -0.55 8.50 8.32 2oqbB1 CYS 105 HA 0.01 0.16 0.49 -0.75 4.58 4.48 2oqbB1 CYS 105 HB2 0.00 0.00 0.12 -0.04 2.97 3.05 2oqbB1 CYS 105 HB3 0.01 0.02 0.18 -0.04 2.97 3.13 2oqbB1 ASN 106 H 0.02 0.48 -0.19 -0.55 8.53 8.29 2oqbB1 ASN 106 HA 0.02 0.17 0.74 -0.75 4.76 4.93 2oqbB1 ASN 106 HB2 0.03 0.04 0.09 -0.04 2.88 2.99 2oqbB1 ASN 106 HB3 0.02 0.04 0.03 -0.04 2.79 2.84 2oqbB1 ASN 106 HD21 -0.02 -0.01 0.03 -0.04 7.03 6.98 2oqbB1 ASN 106 HD22 0.01 0.04 0.04 -0.04 7.74 7.78 2oqbB1 SER 107 H 0.02 0.27 0.30 -0.55 8.46 8.50 2oqbB1 SER 107 HA 0.00 0.35 1.16 -0.75 4.49 5.24 2oqbB1 SER 107 HB2 -0.01 -0.07 0.06 -0.04 3.95 3.89 2oqbB1 SER 107 HB3 -0.03 0.02 -0.03 -0.04 3.93 3.85 2oqbB1 VAL 108 H -0.07 0.61 0.40 -0.55 8.24 8.63 2oqbB1 VAL 108 HA -0.10 0.16 0.95 -0.75 4.13 4.39 2oqbB1 VAL 108 HB -0.34 0.02 0.02 -0.04 2.12 1.78 2oqbB1 VAL 108 HG13 -0.18 -0.01 -0.13 -0.04 0.97 0.61 2oqbB1 VAL 108 HG23 -0.66 0.01 -0.07 -0.04 0.95 0.19 2oqbB1 LEU 109 H -0.11 0.73 0.32 -0.55 8.37 8.76 2oqbB1 LEU 109 HA -0.08 0.25 1.00 -0.75 4.35 4.77 2oqbB1 LEU 109 HB2 -0.06 -0.01 -0.05 -0.04 1.64 1.47 2oqbB1 LEU 109 HB3 -0.07 -0.06 0.11 -0.04 1.64 1.59 2oqbB1 LEU 109 HG -0.06 0.04 -0.36 -0.04 1.64 1.22 2oqbB1 LEU 109 HD13 -0.04 0.02 -0.22 -0.04 0.93 0.65 2oqbB1 LEU 109 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.66 2oqbB1 ILE 110 H -0.03 0.80 0.31 -0.55 8.25 8.78 2oqbB1 ILE 110 HA -0.20 0.28 0.98 -0.75 4.18 4.48 2oqbB1 ILE 110 HB -0.03 0.02 0.13 -0.04 1.89 1.97 2oqbB1 ILE 110 HG12 -0.23 0.00 -0.12 -0.04 1.49 1.10 2oqbB1 ILE 110 HG13 -0.19 -0.05 -0.20 -0.04 1.21 0.72 2oqbB1 ILE 110 HG23 -0.74 -0.01 -0.20 -0.04 0.93 -0.06 2oqbB1 ILE 110 HD13 0.03 -0.00 -0.17 -0.04 0.88 0.70 2oqbB1 GLN 111 H -0.22 0.63 0.31 -0.55 8.47 8.64 2oqbB1 GLN 111 HA -0.04 0.16 1.04 -0.75 4.36 4.76 2oqbB1 GLN 111 HB2 -0.08 -0.05 0.07 -0.04 2.15 2.05 2oqbB1 GLN 111 HB3 -0.04 0.09 -0.03 -0.04 2.02 2.00 2oqbB1 GLN 111 HG2 -0.05 0.01 -0.31 -0.04 2.40 2.01 2oqbB1 GLN 111 HG3 -0.07 0.01 -0.28 -0.04 2.39 2.01 2oqbB1 GLN 111 HE21 -0.03 -0.01 -0.09 -0.04 6.97 6.79 2oqbB1 GLN 111 HE22 -0.04 -0.02 -0.12 -0.04 7.69 7.46 2oqbB1 PHE 112 H 0.21 0.67 0.30 -0.55 8.34 8.97 2oqbB1 PHE 112 HA -0.01 0.08 0.63 -0.75 4.62 4.56 2oqbB1 PHE 112 HB2 0.07 0.13 0.12 -0.04 3.15 3.43 2oqbB1 PHE 112 HB3 0.06 -0.16 0.06 -0.04 3.06 2.98 2oqbB1 PHE 112 HD2 -0.02 0.09 -0.10 -0.04 7.28 7.21 2oqbB1 PHE 112 HE2 -0.66 0.01 -0.16 -0.04 7.38 6.53 2oqbB1 PHE 112 HZ -2.58 0.01 -0.16 -0.04 7.32 4.55 2oqbB1 ALA 113 H 0.22 0.14 0.09 -0.55 8.40 8.30 2oqbB1 ALA 113 HA 0.08 0.14 0.44 -0.75 4.34 4.24 2oqbB1 ALA 113 HB3 0.11 0.01 0.12 -0.04 1.41 1.61 2oqbB1 THR 114 H 0.20 0.07 -0.04 -0.55 8.28 7.96 2oqbB1 THR 114 HA 0.10 0.31 0.80 -0.75 4.39 4.84 2oqbB1 THR 114 HB 0.16 0.02 0.14 -0.04 4.32 4.60 2oqbB1 THR 114 HG23 0.10 0.04 -0.16 -0.04 1.22 1.16 2oqbB1 PRO 115 HA 0.10 0.22 0.65 -0.51 4.44 4.90 2oqbB1 PRO 115 HB2 -0.08 -0.01 0.07 -0.04 2.28 2.22 2oqbB1 PRO 115 HB3 -0.02 0.16 0.12 -0.04 2.02 2.24 2oqbB1 PRO 115 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 2oqbB1 PRO 115 HG3 0.00 0.03 -0.02 -0.04 2.03 2.00 2oqbB1 PRO 115 HD2 0.08 0.09 0.23 -0.04 3.68 4.05 2oqbB1 PRO 115 HD3 0.06 0.21 0.14 -0.04 3.65 4.03 2oqbB1 HIS 116 H 0.14 0.14 -0.13 -0.55 8.41 8.02 2oqbB1 HIS 116 HA 0.05 0.11 0.49 -0.75 4.63 4.53 2oqbB1 HIS 116 HB2 0.06 -0.03 0.09 -0.04 3.26 3.34 2oqbB1 HIS 116 HB3 0.06 0.06 -0.01 -0.04 3.20 3.26 2oqbB1 HIS 116 HD2 0.03 0.02 0.02 -0.04 6.97 6.99 2oqbB1 HIS 116 HE1 0.03 0.03 0.01 -0.04 7.75 7.77 2oqbB1 ASP 117 H 0.20 0.07 -0.21 -0.55 8.40 7.91 2oqbB1 ASP 117 HA 0.27 0.09 0.43 -0.75 4.63 4.66 2oqbB1 ASP 117 HB2 0.25 0.00 0.16 -0.04 2.71 3.08 2oqbB1 ASP 117 HB3 0.41 0.04 0.00 -0.04 2.70 3.11 2oqbB1 PHE 118 H 0.09 0.44 -0.08 -0.55 8.34 8.23 2oqbB1 PHE 118 HA -1.20 0.01 0.39 -0.75 4.62 3.06 2oqbB1 PHE 118 HB2 -0.13 0.01 0.06 -0.04 3.15 3.05 2oqbB1 PHE 118 HB3 -0.11 0.17 0.25 -0.04 3.06 3.33 2oqbB1 PHE 118 HD2 -0.15 0.05 -0.19 -0.04 7.28 6.94 2oqbB1 PHE 118 HE2 0.03 0.00 -0.15 -0.04 7.38 7.23 2oqbB1 PHE 118 HZ -0.03 -0.04 -0.04 -0.04 7.32 7.17 2oqbB1 CYS 119 H -0.01 0.57 -0.15 -0.55 8.50 8.37 2oqbB1 CYS 119 HA -0.33 0.02 0.40 -0.75 4.58 3.91 2oqbB1 CYS 119 HB2 -0.02 0.06 0.16 -0.04 2.97 3.13 2oqbB1 CYS 119 HB3 -0.03 -0.03 0.01 -0.04 2.97 2.87 2oqbB1 SER 120 H -0.01 0.54 -0.13 -0.55 8.46 8.32 2oqbB1 SER 120 HA 0.03 0.01 0.43 -0.75 4.49 4.20 2oqbB1 SER 120 HB2 0.14 -0.01 0.11 -0.04 3.95 4.16 2oqbB1 SER 120 HB3 0.34 0.11 0.18 -0.04 3.93 4.52 2oqbB1 PHE 121 H -0.24 0.56 -0.19 -0.55 8.34 7.91 2oqbB1 PHE 121 HA -0.28 -0.01 0.35 -0.75 4.62 3.93 2oqbB1 PHE 121 HB2 -1.61 -0.03 0.01 -0.04 3.15 1.48 2oqbB1 PHE 121 HB3 -1.24 0.14 0.15 -0.04 3.06 2.07 2oqbB1 PHE 121 HD2 -0.60 0.03 -0.15 -0.04 7.28 6.52 2oqbB1 PHE 121 HE2 -0.70 -0.01 -0.19 -0.04 7.38 6.45 2oqbB1 PHE 121 HZ -0.15 -0.00 -0.18 -0.04 7.32 6.94 2oqbB1 TYR 122 H -0.54 0.75 -0.05 -0.55 8.29 7.90 2oqbB1 TYR 122 HA -0.69 -0.01 0.35 -0.75 4.56 3.45 2oqbB1 TYR 122 HB2 -1.29 0.04 0.05 -0.04 3.06 1.82 2oqbB1 TYR 122 HB3 -0.53 0.08 0.11 -0.04 2.98 2.60 2oqbB1 TYR 122 HD2 -0.07 0.01 -0.11 -0.04 7.15 6.94 2oqbB1 TYR 122 HE2 0.15 -0.03 -0.04 -0.04 6.85 6.88 2oqbB1 ASN 123 H -0.16 0.60 -0.26 -0.55 8.53 8.17 2oqbB1 ASN 123 HA -0.14 0.01 0.32 -0.75 4.76 4.19 2oqbB1 ASN 123 HB2 -0.06 0.12 0.14 -0.04 2.88 3.04 2oqbB1 ASN 123 HB3 -0.05 -0.06 0.01 -0.04 2.79 2.65 2oqbB1 ASN 123 HD21 0.01 -0.07 -0.06 -0.04 7.03 6.87 2oqbB1 ASN 123 HD22 -0.00 -0.03 -0.04 -0.04 7.74 7.62 2oqbB1 ILE 124 H -0.20 0.42 -0.24 -0.55 8.25 7.67 2oqbB1 ILE 124 HA -0.10 0.01 0.37 -0.75 4.18 3.70 2oqbB1 ILE 124 HB -0.18 0.16 0.13 -0.04 1.89 1.96 2oqbB1 ILE 124 HG12 0.00 -0.06 0.01 -0.04 1.49 1.40 2oqbB1 ILE 124 HG13 -0.01 0.08 0.06 -0.04 1.21 1.30 2oqbB1 ILE 124 HG23 -0.06 -0.03 -0.14 -0.04 0.93 0.66 2oqbB1 ILE 124 HD13 0.20 -0.04 -0.09 -0.04 0.88 0.92 2oqbB1 LEU 125 H -0.49 0.43 -0.29 -0.55 8.37 7.48 2oqbB1 LEU 125 HA -0.25 -0.01 0.37 -0.75 4.35 3.71 2oqbB1 LEU 125 HB2 -0.62 0.16 0.04 -0.04 1.64 1.18 2oqbB1 LEU 125 HB3 -0.32 -0.07 -0.02 -0.04 1.64 1.19 2oqbB1 LEU 125 HG -1.13 0.17 -0.07 -0.04 1.64 0.57 2oqbB1 LEU 125 HD13 -0.65 -0.02 -0.14 -0.04 0.93 0.08 2oqbB1 LEU 125 HD23 -0.27 -0.02 -0.14 -0.04 0.89 0.42 2oqbB1 LYS 126 H -0.27 0.42 -0.55 -0.55 8.42 7.48 2oqbB1 LYS 126 HA -0.23 -0.03 0.10 -0.75 4.32 3.41 2oqbB1 LYS 126 HB2 -0.14 0.15 0.13 -0.04 1.87 1.97 2oqbB1 LYS 126 HB3 -0.11 -0.04 -0.00 -0.04 1.79 1.60 2oqbB1 LYS 126 HG2 -0.28 -0.06 -0.02 -0.04 1.46 1.06 2oqbB1 LYS 126 HG3 -0.34 0.17 0.04 -0.04 1.46 1.30 2oqbB1 LYS 126 HD2 -0.07 0.02 0.03 -0.04 1.69 1.63 2oqbB1 LYS 126 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.55 2oqbB1 LYS 126 HE2 0.08 -0.01 -0.07 -0.04 2.99 2.94 2oqbB1 LYS 126 HE3 0.07 -0.03 -0.10 -0.04 2.99 2.89 2oqbB1 THR 127 H -0.11 0.19 -0.26 -0.55 8.28 7.56 2oqbB1 THR 127 HA -0.06 0.03 0.41 -0.75 4.39 4.02 2oqbB1 THR 127 HB -0.06 0.02 0.05 -0.04 4.32 4.29 2oqbB1 THR 127 HG23 -0.04 0.01 -0.09 -0.04 1.22 1.06 2oqbB1 CYS 128 H -0.09 0.09 -0.24 -0.55 8.50 7.71 2oqbB1 CYS 128 HA -0.04 0.12 0.33 -0.75 4.58 4.24 2oqbB1 CYS 128 HB2 -0.03 0.03 -0.34 -0.04 2.97 2.59 2oqbB1 CYS 128 HB3 -0.05 -0.02 -0.25 -0.04 2.97 2.61 2oqbB1 ARG 129 H -0.09 0.41 -0.37 -0.55 8.46 7.86 2oqbB1 ARG 129 HA -0.02 0.08 0.19 -0.75 4.34 3.83 2oqbB1 ARG 129 HB2 -0.11 0.09 -0.09 -0.04 1.90 1.75 2oqbB1 ARG 129 HB3 -0.03 -0.02 -0.03 -0.04 1.80 1.68 2oqbB1 ARG 129 HG2 0.02 0.07 -0.18 -0.04 1.67 1.54 2oqbB1 ARG 129 HG3 -0.06 -0.03 -0.22 -0.04 1.67 1.31 2oqbB1 ARG 129 HD2 0.00 -0.09 -0.14 -0.04 3.22 2.95 2oqbB1 ARG 129 HD3 -0.16 0.01 -0.17 -0.04 3.22 2.86