============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 2 0.840 29.091 -48.215 12.367 -99.200 -91.000 TYR 4 0.840 30.521 -44.302 23.429 -99.200 -91.000 PHE 8 1.000 21.995 -46.108 29.463 -99.200 -91.000 PHE 22 1.000 46.003 -23.679 43.633 -99.200 -91.000 PHE 42 1.000 25.859 -25.641 38.324 -99.200 -91.000 PHE 45 1.000 30.458 -30.080 30.675 -99.200 -91.000 PHE 50 1.000 27.271 -34.712 31.362 -99.200 -91.000 TYR 55 0.840 32.358 -31.908 44.844 -99.200 -91.000 HIS 75 0.900 28.373 -43.757 37.811 -99.200 -91.000 PHE 81 1.000 32.403 -39.300 36.376 -99.200 -91.000 HIS 88 0.900 48.397 -22.334 39.604 -99.200 -91.000 TYR 95 0.840 50.972 -27.608 41.901 -99.200 -91.000 HIS 109 0.900 40.174 -43.996 42.193 -99.200 -91.000 PHE 110 1.000 35.559 -42.235 37.510 -99.200 -91.000 PHE 125 1.000 38.028 -38.582 33.713 -99.200 -91.000 PHE 126 1.000 34.910 -32.234 28.930 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ql5A1 THR 57 HA -0.32 -0.02 0.17 -0.75 4.39 3.46 2ql5A1 THR 57 HB -0.05 -0.03 0.13 -0.04 4.32 4.34 2ql5A1 THR 57 HG23 -0.01 -0.07 0.08 -0.04 1.22 1.19 2ql5A1 TYR 58 H 0.01 0.06 0.11 -0.55 8.29 7.91 2ql5A1 TYR 58 HA -0.06 0.25 0.88 -0.75 4.56 4.87 2ql5A1 TYR 58 HB2 -0.03 -0.03 0.05 -0.04 3.06 3.02 2ql5A1 TYR 58 HB3 -0.04 -0.01 0.15 -0.04 2.98 3.04 2ql5A1 TYR 58 HD2 -0.03 0.01 -0.00 -0.04 7.15 7.09 2ql5A1 TYR 58 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.76 2ql5A1 GLN 59 H -0.00 0.16 -0.02 -0.55 8.47 8.06 2ql5A1 GLN 59 HA -0.02 0.18 0.97 -0.75 4.36 4.73 2ql5A1 GLN 59 HB2 0.04 -0.04 0.03 -0.04 2.15 2.13 2ql5A1 GLN 59 HB3 0.06 0.13 0.00 -0.04 2.02 2.17 2ql5A1 GLN 59 HG2 0.05 0.02 0.01 -0.04 2.40 2.44 2ql5A1 GLN 59 HG3 0.06 -0.01 -0.32 -0.04 2.39 2.08 2ql5A1 GLN 59 HE21 0.05 0.00 -0.02 -0.04 6.97 6.97 2ql5A1 GLN 59 HE22 0.09 -0.10 -0.07 -0.04 7.69 7.56 2ql5A1 TYR 60 H 0.11 0.09 0.12 -0.55 8.29 8.05 2ql5A1 TYR 60 HA 0.06 0.10 0.48 -0.75 4.56 4.45 2ql5A1 TYR 60 HB2 0.06 -0.08 0.11 -0.04 3.06 3.10 2ql5A1 TYR 60 HB3 0.07 0.18 -0.01 -0.04 2.98 3.17 2ql5A1 TYR 60 HD2 0.05 0.06 0.08 -0.04 7.15 7.30 2ql5A1 TYR 60 HE2 0.04 -0.01 -0.07 -0.04 6.85 6.77 2ql5A1 ASN 61 H 0.23 0.19 0.19 -0.55 8.53 8.60 2ql5A1 ASN 61 HA 0.10 -0.01 0.52 -0.75 4.76 4.62 2ql5A1 ASN 61 HB2 0.08 0.03 0.15 -0.04 2.88 3.10 2ql5A1 ASN 61 HB3 0.23 0.09 0.21 -0.04 2.79 3.28 2ql5A1 ASN 61 HD21 -0.43 0.07 -0.03 -0.04 7.03 6.60 2ql5A1 ASN 61 HD22 -0.02 0.06 -0.00 -0.04 7.74 7.74 2ql5A1 MET 62 H 0.10 0.13 0.21 -0.55 8.47 8.35 2ql5A1 MET 62 HA 0.25 0.25 0.75 -0.75 4.52 5.02 2ql5A1 MET 62 HB2 0.06 -0.05 0.08 -0.04 2.15 2.20 2ql5A1 MET 62 HB3 0.06 -0.00 0.17 -0.04 2.03 2.21 2ql5A1 MET 62 HG2 0.12 0.20 -0.08 -0.04 2.63 2.83 2ql5A1 MET 62 HG3 0.06 -0.06 0.01 -0.04 2.56 2.53 2ql5A1 MET 62 HE3 0.12 0.05 -0.37 -0.04 2.10 1.85 2ql5A1 ASN 63 H -0.03 0.03 -0.23 -0.55 8.53 7.75 2ql5A1 ASN 63 HA -0.05 0.13 0.54 -0.75 4.76 4.63 2ql5A1 ASN 63 HB2 -0.08 -0.05 0.08 -0.04 2.88 2.79 2ql5A1 ASN 63 HB3 -0.22 0.00 0.16 -0.04 2.79 2.69 2ql5A1 ASN 63 HD21 -0.07 -0.04 -0.09 -0.04 7.03 6.79 2ql5A1 ASN 63 HD22 -0.06 0.06 -0.04 -0.04 7.74 7.66 2ql5A1 PHE 64 H 0.12 0.59 0.13 -0.55 8.34 8.63 2ql5A1 PHE 64 HA 0.01 0.10 0.71 -0.75 4.62 4.69 2ql5A1 PHE 64 HB2 0.00 0.05 -0.20 -0.04 3.15 2.96 2ql5A1 PHE 64 HB3 0.02 0.10 -0.28 -0.04 3.06 2.86 2ql5A1 PHE 64 HD2 0.02 -0.11 -0.24 -0.04 7.28 6.90 2ql5A1 PHE 64 HE2 0.04 0.12 0.01 -0.04 7.38 7.50 2ql5A1 PHE 64 HZ 0.04 -0.07 -0.02 -0.04 7.32 7.23 2ql5A1 GLU 65 H 0.15 0.17 0.17 -0.55 8.60 8.54 2ql5A1 GLU 65 HA 0.04 0.08 0.50 -0.75 4.29 4.16 2ql5A1 GLU 65 HB2 0.04 -0.03 0.11 -0.04 2.09 2.17 2ql5A1 GLU 65 HB3 0.03 -0.03 0.11 -0.04 1.99 2.07 2ql5A1 GLU 65 HG2 0.11 0.01 0.23 -0.04 2.34 2.65 2ql5A1 GLU 65 HG3 0.07 0.04 0.05 -0.04 2.34 2.46 2ql5A1 LYS 66 H 0.13 0.36 -0.16 -0.55 8.42 8.20 2ql5A1 LYS 66 HA 0.02 0.15 0.92 -0.75 4.32 4.66 2ql5A1 LYS 66 HB2 0.06 -0.01 -0.11 -0.04 1.87 1.76 2ql5A1 LYS 66 HB3 0.05 -0.06 -0.04 -0.04 1.79 1.70 2ql5A1 LYS 66 HG2 0.03 -0.05 0.05 -0.04 1.46 1.45 2ql5A1 LYS 66 HG3 0.03 0.04 0.01 -0.04 1.46 1.51 2ql5A1 LYS 66 HD2 0.08 -0.06 -0.11 -0.04 1.69 1.56 2ql5A1 LYS 66 HD3 0.06 -0.01 -0.05 -0.04 1.68 1.64 2ql5A1 LYS 66 HE2 0.04 -0.00 -0.07 -0.04 2.99 2.91 2ql5A1 LYS 66 HE3 0.05 0.05 -0.19 -0.04 2.99 2.86 2ql5A1 LEU 67 H -0.06 0.28 0.17 -0.55 8.37 8.21 2ql5A1 LEU 67 HA -0.10 0.09 0.50 -0.75 4.35 4.09 2ql5A1 LEU 67 HB2 -0.24 0.07 0.08 -0.04 1.64 1.51 2ql5A1 LEU 67 HB3 -0.33 0.19 -0.09 -0.04 1.64 1.37 2ql5A1 LEU 67 HG -1.23 -0.05 -0.45 -0.04 1.64 -0.12 2ql5A1 LEU 67 HD13 -0.28 -0.01 -0.01 -0.04 0.93 0.59 2ql5A1 LEU 67 HD23 -0.81 0.02 -0.38 -0.04 0.89 -0.32 2ql5A1 GLY 68 H -0.03 0.15 0.02 -0.55 8.43 8.03 2ql5A1 GLY 68 HA2 0.13 0.01 0.28 -0.51 4.01 3.92 2ql5A1 GLY 68 HA3 0.16 0.34 0.69 -0.51 4.01 4.69 2ql5A1 LYS 69 H 0.32 0.25 0.23 -0.55 8.42 8.67 2ql5A1 LYS 69 HA 0.19 0.14 0.73 -0.75 4.32 4.63 2ql5A1 LYS 69 HB2 0.33 -0.00 0.12 -0.04 1.87 2.27 2ql5A1 LYS 69 HB3 0.57 0.00 0.12 -0.04 1.79 2.44 2ql5A1 LYS 69 HG2 0.27 -0.03 -0.08 -0.04 1.46 1.59 2ql5A1 LYS 69 HG3 0.19 0.06 0.10 -0.04 1.46 1.78 2ql5A1 LYS 69 HD2 0.25 0.01 0.01 -0.04 1.69 1.92 2ql5A1 LYS 69 HD3 0.38 -0.00 -0.01 -0.04 1.68 2.01 2ql5A1 LYS 69 HE2 0.15 0.00 -0.00 -0.04 2.99 3.09 2ql5A1 LYS 69 HE3 0.14 -0.00 -0.01 -0.04 2.99 3.08 2ql5A1 CYS 70 H 0.05 0.52 0.16 -0.55 8.50 8.69 2ql5A1 CYS 70 HA -0.51 0.46 0.96 -0.75 4.58 4.74 2ql5A1 CYS 70 HB2 -0.51 0.04 -0.28 -0.04 2.97 2.18 2ql5A1 CYS 70 HB3 -0.13 -0.07 -0.19 -0.04 2.97 2.54 2ql5A1 ILE 71 H -0.35 0.61 0.38 -0.55 8.25 8.34 2ql5A1 ILE 71 HA 0.11 0.21 1.03 -0.75 4.18 4.79 2ql5A1 ILE 71 HB 0.04 -0.03 0.19 -0.04 1.89 2.04 2ql5A1 ILE 71 HG12 0.25 0.03 -0.05 -0.04 1.49 1.68 2ql5A1 ILE 71 HG13 0.25 0.02 -0.08 -0.04 1.21 1.36 2ql5A1 ILE 71 HG23 0.16 -0.02 -0.20 -0.04 0.93 0.82 2ql5A1 ILE 71 HD13 0.23 -0.00 -0.10 -0.04 0.88 0.96 2ql5A1 ILE 72 H 0.09 0.58 0.34 -0.55 8.25 8.71 2ql5A1 ILE 72 HA -0.08 0.23 1.09 -0.75 4.18 4.67 2ql5A1 ILE 72 HB 0.00 -0.02 0.14 -0.04 1.89 1.97 2ql5A1 ILE 72 HG12 -0.27 0.01 -0.15 -0.04 1.49 1.05 2ql5A1 ILE 72 HG13 -0.15 0.02 -0.35 -0.04 1.21 0.69 2ql5A1 ILE 72 HG23 -0.03 -0.02 -0.22 -0.04 0.93 0.61 2ql5A1 ILE 72 HD13 -0.04 -0.00 -0.19 -0.04 0.88 0.61 2ql5A1 ILE 73 H 0.03 0.76 0.34 -0.55 8.25 8.84 2ql5A1 ILE 73 HA 0.13 0.17 1.04 -0.75 4.18 4.76 2ql5A1 ILE 73 HB 0.07 0.01 0.25 -0.04 1.89 2.18 2ql5A1 ILE 73 HG12 0.08 -0.00 -0.05 -0.04 1.49 1.48 2ql5A1 ILE 73 HG13 0.09 0.00 -0.25 -0.04 1.21 1.02 2ql5A1 ILE 73 HG23 0.06 -0.02 -0.10 -0.04 0.93 0.83 2ql5A1 ILE 73 HD13 0.04 -0.00 -0.07 -0.04 0.88 0.81 2ql5A1 ASN 74 H 0.04 0.71 0.27 -0.55 8.53 9.01 2ql5A1 ASN 74 HA 0.01 0.19 0.97 -0.75 4.76 5.18 2ql5A1 ASN 74 HB2 -0.01 0.01 -0.04 -0.04 2.88 2.80 2ql5A1 ASN 74 HB3 -0.01 -0.00 0.13 -0.04 2.79 2.87 2ql5A1 ASN 74 HD21 -0.03 -0.08 -0.17 -0.04 7.03 6.71 2ql5A1 ASN 74 HD22 -0.03 0.01 -0.05 -0.04 7.74 7.63 2ql5A1 ASN 75 H 0.02 0.75 0.29 -0.55 8.53 9.04 2ql5A1 ASN 75 HA -0.14 -0.16 0.99 -0.75 4.76 4.69 2ql5A1 ASN 75 HB2 0.11 0.19 0.32 -0.04 2.88 3.45 2ql5A1 ASN 75 HB3 -0.32 0.01 -0.04 -0.04 2.79 2.39 2ql5A1 ASN 75 HD21 0.07 -0.10 -0.00 -0.04 7.03 6.96 2ql5A1 ASN 75 HD22 0.16 0.28 0.09 -0.04 7.74 8.23 2ql5A1 LYS 76 H -0.17 0.02 0.24 -0.55 8.42 7.95 2ql5A1 LYS 76 HA 0.06 0.21 0.90 -0.75 4.32 4.74 2ql5A1 LYS 76 HB2 -0.02 0.02 -0.09 -0.04 1.87 1.73 2ql5A1 LYS 76 HB3 -0.05 -0.01 0.10 -0.04 1.79 1.80 2ql5A1 LYS 76 HG2 0.02 -0.02 -0.21 -0.04 1.46 1.21 2ql5A1 LYS 76 HG3 0.02 0.04 -0.15 -0.04 1.46 1.33 2ql5A1 LYS 76 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.55 2ql5A1 LYS 76 HD3 -0.01 0.05 -0.06 -0.04 1.68 1.61 2ql5A1 LYS 76 HE2 -0.00 0.06 -0.04 -0.04 2.99 2.96 2ql5A1 LYS 76 HE3 0.01 0.02 -0.09 -0.04 2.99 2.88 2ql5A1 ASN 77 H -0.22 0.03 0.19 -0.55 8.53 7.98 2ql5A1 ASN 77 HA 0.10 0.18 0.88 -0.75 4.76 5.18 2ql5A1 ASN 77 HB2 -0.08 -0.01 0.09 -0.04 2.88 2.83 2ql5A1 ASN 77 HB3 -0.00 0.08 0.01 -0.04 2.79 2.84 2ql5A1 ASN 77 HD21 -0.02 0.03 -0.03 -0.04 7.03 6.97 2ql5A1 ASN 77 HD22 -0.05 0.01 0.04 -0.04 7.74 7.69 2ql5A1 PHE 78 H 0.31 0.26 0.10 -0.55 8.34 8.45 2ql5A1 PHE 78 HA 0.05 0.12 1.06 -0.75 4.62 5.10 2ql5A1 PHE 78 HB2 0.02 0.12 -0.06 -0.04 3.15 3.19 2ql5A1 PHE 78 HB3 0.06 0.08 0.06 -0.04 3.06 3.21 2ql5A1 PHE 78 HD2 0.11 0.11 -0.18 -0.04 7.28 7.28 2ql5A1 PHE 78 HE2 0.06 0.07 -0.26 -0.04 7.38 7.21 2ql5A1 PHE 78 HZ -0.05 0.05 -0.08 -0.04 7.32 7.20 2ql5A1 ASP 79 H 0.15 0.70 0.31 -0.55 8.40 9.01 2ql5A1 ASP 79 HA 0.06 0.02 0.47 -0.75 4.63 4.43 2ql5A1 ASP 79 HB2 0.10 0.06 0.25 -0.04 2.71 3.07 2ql5A1 ASP 79 HB3 0.06 -0.07 0.10 -0.04 2.70 2.75 2ql5A1 LYS 80 H 0.05 0.00 0.24 -0.55 8.42 8.16 2ql5A1 LYS 80 HA 0.04 0.11 0.38 -0.75 4.32 4.10 2ql5A1 LYS 80 HB2 0.02 0.05 0.02 -0.04 1.87 1.93 2ql5A1 LYS 80 HB3 0.03 0.05 0.16 -0.04 1.79 1.98 2ql5A1 LYS 80 HG2 0.03 -0.06 0.05 -0.04 1.46 1.44 2ql5A1 LYS 80 HG3 0.02 0.06 0.04 -0.04 1.46 1.54 2ql5A1 LYS 80 HD2 0.03 0.07 0.10 -0.04 1.69 1.85 2ql5A1 LYS 80 HD3 0.04 0.00 0.32 -0.04 1.68 2.00 2ql5A1 LYS 80 HE2 0.03 -0.05 0.07 -0.04 2.99 3.00 2ql5A1 LYS 80 HE3 0.02 0.06 0.04 -0.04 2.99 3.07 2ql5A1 VAL 81 H 0.05 0.01 -0.47 -0.55 8.24 7.27 2ql5A1 VAL 81 HA 0.03 0.12 0.43 -0.75 4.13 3.95 2ql5A1 VAL 81 HB 0.03 -0.03 0.06 -0.04 2.12 2.13 2ql5A1 VAL 81 HG13 0.06 -0.01 -0.11 -0.04 0.97 0.86 2ql5A1 VAL 81 HG23 0.03 0.01 0.02 -0.04 0.95 0.97 2ql5A1 THR 82 H 0.07 0.68 -0.15 -0.55 8.28 8.34 2ql5A1 THR 82 HA 0.10 0.11 0.53 -0.75 4.39 4.37 2ql5A1 THR 82 HB 0.21 -0.05 -0.03 -0.04 4.32 4.41 2ql5A1 THR 82 HG23 0.19 -0.01 -0.18 -0.04 1.22 1.18 2ql5A1 GLY 83 H 0.01 0.22 -0.32 -0.55 8.43 7.80 2ql5A1 GLY 83 HA2 -0.03 0.06 0.24 -0.51 4.01 3.77 2ql5A1 GLY 83 HA3 -0.05 0.09 0.36 -0.51 4.01 3.90 2ql5A1 MET 84 H -0.14 0.01 -0.45 -0.55 8.47 7.35 2ql5A1 MET 84 HA -0.46 0.11 0.62 -0.75 4.52 4.05 2ql5A1 MET 84 HB2 -0.61 -0.05 -0.06 -0.04 2.15 1.38 2ql5A1 MET 84 HB3 -1.29 0.02 -0.03 -0.04 2.03 0.69 2ql5A1 MET 84 HG2 -0.47 0.02 -0.22 -0.04 2.63 1.92 2ql5A1 MET 84 HG3 -1.48 -0.05 -0.10 -0.04 2.56 0.89 2ql5A1 MET 84 HE3 -1.09 -0.02 -0.01 -0.04 2.10 0.94 2ql5A1 GLY 85 H -0.28 0.10 0.12 -0.55 8.43 7.83 2ql5A1 GLY 85 HA2 0.02 0.09 0.49 -0.51 4.01 4.09 2ql5A1 GLY 85 HA3 0.00 0.05 0.31 -0.51 4.01 3.86 2ql5A1 VAL 86 H 0.08 0.09 0.18 -0.55 8.24 8.04 2ql5A1 VAL 86 HA 0.21 0.28 0.59 -0.75 4.13 4.46 2ql5A1 VAL 86 HB 0.06 -0.03 0.19 -0.04 2.12 2.30 2ql5A1 VAL 86 HG13 0.05 -0.02 -0.16 -0.04 0.97 0.80 2ql5A1 VAL 86 HG23 0.07 0.00 0.10 -0.04 0.95 1.08 2ql5A1 ARG 87 H 0.17 0.49 0.30 -0.55 8.46 8.87 2ql5A1 ARG 87 HA -0.01 0.15 0.61 -0.75 4.34 4.34 2ql5A1 ARG 87 HB2 0.04 -0.02 0.32 -0.04 1.90 2.20 2ql5A1 ARG 87 HB3 -0.07 -0.02 0.14 -0.04 1.80 1.81 2ql5A1 ARG 87 HG2 -0.58 -0.00 -0.04 -0.04 1.67 1.00 2ql5A1 ARG 87 HG3 -0.10 0.12 0.07 -0.04 1.67 1.72 2ql5A1 ARG 87 HD2 -0.93 -0.12 -0.14 -0.04 3.22 1.99 2ql5A1 ARG 87 HD3 0.08 0.28 0.08 -0.04 3.22 3.62 2ql5A1 ASN 88 H 0.03 0.44 -0.08 -0.55 8.53 8.37 2ql5A1 ASN 88 HA 0.01 -0.07 0.35 -0.75 4.76 4.30 2ql5A1 ASN 88 HB2 0.01 0.06 0.08 -0.04 2.88 2.99 2ql5A1 ASN 88 HB3 0.01 -0.02 0.05 -0.04 2.79 2.79 2ql5A1 ASN 88 HD21 0.02 -0.01 0.05 -0.04 7.03 7.05 2ql5A1 ASN 88 HD22 0.02 0.03 0.07 -0.04 7.74 7.82 2ql5A1 GLY 89 H 0.00 0.08 0.19 -0.55 8.43 8.16 2ql5A1 GLY 89 HA2 0.00 -0.01 0.41 -0.51 4.01 3.90 2ql5A1 GLY 89 HA3 0.00 0.28 0.67 -0.51 4.01 4.45 2ql5A1 THR 90 H -0.00 0.55 -0.24 -0.55 8.28 8.04 2ql5A1 THR 90 HA -0.00 0.10 0.40 -0.75 4.39 4.13 2ql5A1 THR 90 HB -0.01 0.18 0.08 -0.04 4.32 4.53 2ql5A1 THR 90 HG23 -0.00 0.01 -0.18 -0.04 1.22 1.00 2ql5A1 ASP 91 H -0.01 0.01 -0.33 -0.55 8.40 7.53 2ql5A1 ASP 91 HA -0.02 0.13 0.49 -0.75 4.63 4.47 2ql5A1 ASP 91 HB2 -0.01 -0.05 0.05 -0.04 2.71 2.65 2ql5A1 ASP 91 HB3 -0.02 0.08 -0.05 -0.04 2.70 2.66 2ql5A1 LYS 92 H -0.00 0.15 -0.15 -0.55 8.42 7.86 2ql5A1 LYS 92 HA -0.00 0.08 0.41 -0.75 4.32 4.06 2ql5A1 LYS 92 HB2 0.00 0.14 0.15 -0.04 1.87 2.12 2ql5A1 LYS 92 HB3 0.00 0.04 -0.01 -0.04 1.79 1.78 2ql5A1 LYS 92 HG2 -0.00 0.02 0.04 -0.04 1.46 1.47 2ql5A1 LYS 92 HG3 -0.00 -0.09 0.07 -0.04 1.46 1.39 2ql5A1 LYS 92 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 2ql5A1 LYS 92 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 2ql5A1 LYS 92 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 2ql5A1 LYS 92 HE3 0.00 -0.00 0.00 -0.04 2.99 2.96 2ql5A1 ASP 93 H 0.00 0.30 -0.24 -0.55 8.40 7.91 2ql5A1 ASP 93 HA 0.01 0.06 0.35 -0.75 4.63 4.29 2ql5A1 ASP 93 HB2 -0.00 0.11 0.14 -0.04 2.71 2.92 2ql5A1 ASP 93 HB3 -0.00 0.01 -0.04 -0.04 2.70 2.62 2ql5A1 ALA 94 H -0.01 0.47 -0.15 -0.55 8.40 8.16 2ql5A1 ALA 94 HA -0.01 0.02 0.31 -0.75 4.34 3.91 2ql5A1 ALA 94 HB3 -0.02 0.02 0.06 -0.04 1.41 1.42 2ql5A1 GLU 95 H 0.00 0.46 -0.28 -0.55 8.60 8.24 2ql5A1 GLU 95 HA 0.02 0.05 0.48 -0.75 4.29 4.09 2ql5A1 GLU 95 HB2 -0.02 0.05 0.11 -0.04 2.09 2.18 2ql5A1 GLU 95 HB3 0.01 0.05 0.09 -0.04 1.99 2.10 2ql5A1 GLU 95 HG2 0.03 -0.01 -0.04 -0.04 2.34 2.28 2ql5A1 GLU 95 HG3 -0.05 -0.01 0.03 -0.04 2.34 2.27 2ql5A1 ALA 96 H 0.03 0.63 -0.04 -0.55 8.40 8.47 2ql5A1 ALA 96 HA 0.05 0.01 0.43 -0.75 4.34 4.08 2ql5A1 ALA 96 HB3 0.03 0.02 0.10 -0.04 1.41 1.51 2ql5A1 LEU 97 H 0.04 0.75 -0.08 -0.55 8.37 8.53 2ql5A1 LEU 97 HA 0.10 0.00 0.37 -0.75 4.35 4.07 2ql5A1 LEU 97 HB2 -0.03 0.06 0.05 -0.04 1.64 1.68 2ql5A1 LEU 97 HB3 -0.18 -0.04 -0.08 -0.04 1.64 1.30 2ql5A1 LEU 97 HG -0.01 0.11 -0.00 -0.04 1.64 1.70 2ql5A1 LEU 97 HD13 -0.09 -0.03 -0.18 -0.04 0.93 0.59 2ql5A1 LEU 97 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.74 2ql5A1 PHE 98 H 0.17 0.43 -0.39 -0.55 8.34 8.00 2ql5A1 PHE 98 HA -0.01 -0.02 0.28 -0.75 4.62 4.11 2ql5A1 PHE 98 HB2 -0.04 0.12 0.15 -0.04 3.15 3.34 2ql5A1 PHE 98 HB3 -0.01 0.16 0.17 -0.04 3.06 3.34 2ql5A1 PHE 98 HD2 -0.03 -0.02 -0.14 -0.04 7.28 7.05 2ql5A1 PHE 98 HE2 -0.02 0.07 -0.10 -0.04 7.38 7.29 2ql5A1 PHE 98 HZ -0.01 0.03 0.02 -0.04 7.32 7.32 2ql5A1 LYS 99 H 0.17 0.48 -0.13 -0.55 8.42 8.38 2ql5A1 LYS 99 HA 0.01 0.04 0.43 -0.75 4.32 4.04 2ql5A1 LYS 99 HB2 0.06 0.09 0.15 -0.04 1.87 2.13 2ql5A1 LYS 99 HB3 0.04 -0.03 0.02 -0.04 1.79 1.78 2ql5A1 LYS 99 HG2 0.16 -0.03 0.03 -0.04 1.46 1.57 2ql5A1 LYS 99 HG3 0.15 0.19 0.08 -0.04 1.46 1.84 2ql5A1 LYS 99 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.67 2ql5A1 LYS 99 HD3 0.05 -0.01 0.00 -0.04 1.68 1.68 2ql5A1 LYS 99 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 2ql5A1 LYS 99 HE3 0.07 0.00 -0.01 -0.04 2.99 3.01 2ql5A1 CYS 100 H 0.05 0.51 -0.13 -0.55 8.50 8.38 2ql5A1 CYS 100 HA -0.04 0.03 0.42 -0.75 4.58 4.23 2ql5A1 CYS 100 HB2 0.10 0.08 0.18 -0.04 2.97 3.30 2ql5A1 CYS 100 HB3 -0.15 -0.02 -0.06 -0.04 2.97 2.70 2ql5A1 PHE 101 H 0.28 0.68 -0.00 -0.55 8.34 8.74 2ql5A1 PHE 101 HA 0.04 0.02 0.37 -0.75 4.62 4.29 2ql5A1 PHE 101 HB2 -0.21 0.13 0.01 -0.04 3.15 3.05 2ql5A1 PHE 101 HB3 -0.17 -0.04 -0.07 -0.04 3.06 2.74 2ql5A1 PHE 101 HD2 -0.56 0.11 -0.02 -0.04 7.28 6.77 2ql5A1 PHE 101 HE2 -0.49 -0.01 -0.09 -0.04 7.38 6.74 2ql5A1 PHE 101 HZ -1.48 -0.02 -0.10 -0.04 7.32 5.69 2ql5A1 ARG 102 H -0.09 0.36 -0.53 -0.55 8.46 7.65 2ql5A1 ARG 102 HA -0.10 0.20 0.56 -0.75 4.34 4.24 2ql5A1 ARG 102 HB2 -0.54 0.10 0.16 -0.04 1.90 1.57 2ql5A1 ARG 102 HB3 -0.17 0.08 0.21 -0.04 1.80 1.88 2ql5A1 ARG 102 HG2 -0.10 -0.07 0.00 -0.04 1.67 1.46 2ql5A1 ARG 102 HG3 -0.08 -0.01 -0.09 -0.04 1.67 1.45 2ql5A1 ARG 102 HD2 -0.37 -0.03 0.09 -0.04 3.22 2.86 2ql5A1 ARG 102 HD3 -0.07 -0.07 0.04 -0.04 3.22 3.09 2ql5A1 SER 103 H -0.06 0.56 -0.02 -0.55 8.46 8.39 2ql5A1 SER 103 HA -0.05 -0.00 0.37 -0.75 4.49 4.06 2ql5A1 SER 103 HB2 -0.06 0.13 0.18 -0.04 3.95 4.15 2ql5A1 SER 103 HB3 -0.05 -0.08 0.06 -0.04 3.93 3.82 2ql5A1 LEU 104 H -0.07 0.27 -0.38 -0.55 8.37 7.65 2ql5A1 LEU 104 HA -0.11 0.03 0.49 -0.75 4.35 4.02 2ql5A1 LEU 104 HB2 0.01 0.06 0.05 -0.04 1.64 1.72 2ql5A1 LEU 104 HB3 -0.16 -0.03 -0.01 -0.04 1.64 1.41 2ql5A1 LEU 104 HG -0.23 0.15 -0.06 -0.04 1.64 1.47 2ql5A1 LEU 104 HD13 -0.40 -0.03 -0.09 -0.04 0.93 0.38 2ql5A1 LEU 104 HD23 -0.12 -0.01 -0.04 -0.04 0.89 0.69 2ql5A1 GLY 105 H -0.06 0.31 -0.35 -0.55 8.43 7.78 2ql5A1 GLY 105 HA2 -0.08 0.05 0.28 -0.51 4.01 3.75 2ql5A1 GLY 105 HA3 -0.16 0.13 0.92 -0.51 4.01 4.39 2ql5A1 PHE 106 H 0.05 0.37 0.18 -0.55 8.34 8.40 2ql5A1 PHE 106 HA -0.01 0.15 0.54 -0.75 4.62 4.53 2ql5A1 PHE 106 HB2 0.01 0.21 -0.02 -0.04 3.15 3.31 2ql5A1 PHE 106 HB3 -0.02 -0.09 -0.28 -0.04 3.06 2.64 2ql5A1 PHE 106 HD2 -0.03 0.07 -0.33 -0.04 7.28 6.95 2ql5A1 PHE 106 HE2 -0.08 -0.01 -0.30 -0.04 7.38 6.95 2ql5A1 PHE 106 HZ -0.00 0.01 -0.22 -0.04 7.32 7.06 2ql5A1 ASP 107 H 0.18 0.58 0.27 -0.55 8.40 8.89 2ql5A1 ASP 107 HA 0.04 0.13 0.74 -0.75 4.63 4.78 2ql5A1 ASP 107 HB2 0.10 -0.08 0.26 -0.04 2.71 2.95 2ql5A1 ASP 107 HB3 0.07 -0.01 0.10 -0.04 2.70 2.81 2ql5A1 VAL 108 H -0.05 0.27 -0.02 -0.55 8.24 7.89 2ql5A1 VAL 108 HA 0.01 0.36 1.04 -0.75 4.13 4.79 2ql5A1 VAL 108 HB -0.12 -0.04 -0.14 -0.04 2.12 1.78 2ql5A1 VAL 108 HG13 -0.49 0.05 -0.04 -0.04 0.97 0.45 2ql5A1 VAL 108 HG23 0.08 -0.03 -0.28 -0.04 0.95 0.68 2ql5A1 ILE 109 H 0.06 0.53 0.38 -0.55 8.25 8.67 2ql5A1 ILE 109 HA 0.05 0.12 0.83 -0.75 4.18 4.42 2ql5A1 ILE 109 HB 0.06 -0.01 0.10 -0.04 1.89 2.00 2ql5A1 ILE 109 HG12 0.04 0.05 -0.06 -0.04 1.49 1.48 2ql5A1 ILE 109 HG13 0.08 0.02 -0.46 -0.04 1.21 0.80 2ql5A1 ILE 109 HG23 -0.42 -0.01 -0.07 -0.04 0.93 0.39 2ql5A1 ILE 109 HD13 0.09 -0.01 -0.05 -0.04 0.88 0.88 2ql5A1 VAL 110 H -0.19 0.18 0.17 -0.55 8.24 7.85 2ql5A1 VAL 110 HA -0.08 0.29 1.12 -0.75 4.13 4.71 2ql5A1 VAL 110 HB -0.17 -0.02 0.07 -0.04 2.12 1.96 2ql5A1 VAL 110 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.74 2ql5A1 VAL 110 HG23 -0.00 0.01 -0.12 -0.04 0.95 0.80 2ql5A1 TYR 111 H 0.09 0.62 0.42 -0.55 8.29 8.87 2ql5A1 TYR 111 HA -0.01 0.15 0.90 -0.75 4.56 4.85 2ql5A1 TYR 111 HB2 0.01 -0.05 0.15 -0.04 3.06 3.13 2ql5A1 TYR 111 HB3 0.00 -0.01 0.01 -0.04 2.98 2.94 2ql5A1 TYR 111 HD2 0.01 0.04 -0.02 -0.04 7.15 7.13 2ql5A1 TYR 111 HE2 0.03 0.03 -0.04 -0.04 6.85 6.83 2ql5A1 ASN 112 H 0.03 0.20 0.15 -0.55 8.53 8.37 2ql5A1 ASN 112 HA -0.00 0.36 1.10 -0.75 4.76 5.46 2ql5A1 ASN 112 HB2 -0.02 0.01 0.08 -0.04 2.88 2.91 2ql5A1 ASN 112 HB3 -0.04 -0.04 0.13 -0.04 2.79 2.81 2ql5A1 ASN 112 HD21 -0.08 0.07 -0.11 -0.04 7.03 6.87 2ql5A1 ASN 112 HD22 -0.05 0.01 0.03 -0.04 7.74 7.69 2ql5A1 ASP 113 H -0.07 0.41 0.37 -0.55 8.40 8.56 2ql5A1 ASP 113 HA -0.17 -0.02 0.44 -0.75 4.63 4.12 2ql5A1 ASP 113 HB2 -0.07 0.10 0.01 -0.04 2.71 2.71 2ql5A1 ASP 113 HB3 -0.13 0.07 0.23 -0.04 2.70 2.82 2ql5A1 CYS 114 H -0.02 0.08 -0.22 -0.55 8.50 7.80 2ql5A1 CYS 114 HA 0.00 0.17 0.58 -0.75 4.58 4.58 2ql5A1 CYS 114 HB2 0.02 0.00 -0.06 -0.04 2.97 2.89 2ql5A1 CYS 114 HB3 0.00 -0.05 -0.03 -0.04 2.97 2.85 2ql5A1 SER 115 H 0.00 0.18 0.24 -0.55 8.46 8.33 2ql5A1 SER 115 HA 0.03 -0.08 0.73 -0.75 4.49 4.40 2ql5A1 SER 115 HB2 0.02 0.01 0.15 -0.04 3.95 4.09 2ql5A1 SER 115 HB3 0.01 0.19 0.15 -0.04 3.93 4.24 2ql5A1 CYS 116 H 0.04 0.13 0.13 -0.55 8.50 8.25 2ql5A1 CYS 116 HA 0.03 0.14 0.25 -0.75 4.58 4.25 2ql5A1 CYS 116 HB2 0.02 0.00 0.00 -0.04 2.97 2.95 2ql5A1 CYS 116 HB3 0.01 0.12 -0.10 -0.04 2.97 2.96 2ql5A1 ALA 117 H 0.01 0.04 -0.28 -0.55 8.40 7.63 2ql5A1 ALA 117 HA 0.01 0.15 0.39 -0.75 4.34 4.13 2ql5A1 ALA 117 HB3 0.00 0.03 0.02 -0.04 1.41 1.42 2ql5A1 LYS 118 H 0.00 -0.02 -0.25 -0.55 8.42 7.60 2ql5A1 LYS 118 HA -0.03 0.10 0.38 -0.75 4.32 4.02 2ql5A1 LYS 118 HB2 -0.00 -0.06 0.17 -0.04 1.87 1.94 2ql5A1 LYS 118 HB3 -0.01 0.01 0.18 -0.04 1.79 1.94 2ql5A1 LYS 118 HG2 0.00 0.03 0.02 -0.04 1.46 1.47 2ql5A1 LYS 118 HG3 -0.06 0.04 -0.17 -0.04 1.46 1.23 2ql5A1 LYS 118 HD2 -0.04 -0.02 0.09 -0.04 1.69 1.68 2ql5A1 LYS 118 HD3 -0.01 0.00 0.03 -0.04 1.68 1.66 2ql5A1 LYS 118 HE2 0.03 0.02 -0.00 -0.04 2.99 3.00 2ql5A1 LYS 118 HE3 -0.09 0.01 -0.03 -0.04 2.99 2.84 2ql5A1 MET 119 H 0.00 0.49 -0.18 -0.55 8.47 8.24 2ql5A1 MET 119 HA -0.02 0.03 0.30 -0.75 4.52 4.08 2ql5A1 MET 119 HB2 0.03 0.08 0.01 -0.04 2.15 2.22 2ql5A1 MET 119 HB3 0.05 0.03 -0.10 -0.04 2.03 1.97 2ql5A1 MET 119 HG2 0.03 -0.03 -0.09 -0.04 2.63 2.49 2ql5A1 MET 119 HG3 0.03 0.02 -0.26 -0.04 2.56 2.31 2ql5A1 MET 119 HE3 0.07 -0.02 -0.37 -0.04 2.10 1.73 2ql5A1 GLN 120 H 0.02 0.47 -0.22 -0.55 8.47 8.19 2ql5A1 GLN 120 HA 0.08 0.05 0.34 -0.75 4.36 4.07 2ql5A1 GLN 120 HB2 0.02 0.06 0.17 -0.04 2.15 2.36 2ql5A1 GLN 120 HB3 0.05 0.01 -0.05 -0.04 2.02 1.99 2ql5A1 GLN 120 HG2 0.04 0.02 0.01 -0.04 2.40 2.43 2ql5A1 GLN 120 HG3 0.04 -0.06 -0.05 -0.04 2.39 2.28 2ql5A1 GLN 120 HE21 0.31 0.16 -0.15 -0.04 6.97 7.25 2ql5A1 GLN 120 HE22 0.21 -0.00 -0.01 -0.04 7.69 7.84 2ql5A1 ASP 121 H -0.03 0.58 -0.11 -0.55 8.40 8.30 2ql5A1 ASP 121 HA -0.09 0.03 0.43 -0.75 4.63 4.24 2ql5A1 ASP 121 HB2 -0.03 0.00 0.11 -0.04 2.71 2.74 2ql5A1 ASP 121 HB3 -0.05 0.05 0.14 -0.04 2.70 2.80 2ql5A1 LEU 122 H -0.08 0.72 -0.09 -0.55 8.37 8.37 2ql5A1 LEU 122 HA -0.14 -0.02 0.34 -0.75 4.35 3.78 2ql5A1 LEU 122 HB2 -0.15 0.23 0.17 -0.04 1.64 1.85 2ql5A1 LEU 122 HB3 -0.12 0.03 0.03 -0.04 1.64 1.54 2ql5A1 LEU 122 HG -0.66 0.01 -0.05 -0.04 1.64 0.89 2ql5A1 LEU 122 HD13 -0.47 -0.01 -0.00 -0.04 0.93 0.41 2ql5A1 LEU 122 HD23 -0.64 -0.03 -0.10 -0.04 0.89 0.08 2ql5A1 LEU 123 H -0.01 0.51 -0.17 -0.55 8.37 8.15 2ql5A1 LEU 123 HA 0.18 0.02 0.49 -0.75 4.35 4.29 2ql5A1 LEU 123 HB2 0.14 0.08 0.15 -0.04 1.64 1.96 2ql5A1 LEU 123 HB3 0.31 0.13 0.01 -0.04 1.64 2.05 2ql5A1 LEU 123 HG 0.49 -0.01 -0.03 -0.04 1.64 2.05 2ql5A1 LEU 123 HD13 0.14 -0.00 -0.10 -0.04 0.93 0.92 2ql5A1 LEU 123 HD23 0.34 0.04 -0.11 -0.04 0.89 1.12 2ql5A1 LYS 124 H -0.26 0.56 -0.05 -0.55 8.42 8.11 2ql5A1 LYS 124 HA -0.81 0.06 0.43 -0.75 4.32 3.25 2ql5A1 LYS 124 HB2 -0.56 0.07 0.14 -0.04 1.87 1.47 2ql5A1 LYS 124 HB3 -0.24 -0.02 0.17 -0.04 1.79 1.66 2ql5A1 LYS 124 HG2 -0.21 0.01 -0.13 -0.04 1.46 1.09 2ql5A1 LYS 124 HG3 -0.38 0.02 0.04 -0.04 1.46 1.10 2ql5A1 LYS 124 HD2 -0.07 -0.03 -0.03 -0.04 1.69 1.52 2ql5A1 LYS 124 HD3 -0.09 -0.04 -0.03 -0.04 1.68 1.48 2ql5A1 LYS 124 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 2ql5A1 LYS 124 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.87 2ql5A1 LYS 125 H -0.14 0.76 -0.04 -0.55 8.42 8.44 2ql5A1 LYS 125 HA -0.09 0.01 0.34 -0.75 4.32 3.82 2ql5A1 LYS 125 HB2 -0.06 0.13 0.09 -0.04 1.87 1.99 2ql5A1 LYS 125 HB3 -0.04 -0.06 -0.02 -0.04 1.79 1.63 2ql5A1 LYS 125 HG2 -0.08 0.04 0.06 -0.04 1.46 1.45 2ql5A1 LYS 125 HG3 -0.05 -0.08 -0.04 -0.04 1.46 1.25 2ql5A1 LYS 125 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 2ql5A1 LYS 125 HD3 -0.06 0.02 -0.00 -0.04 1.68 1.60 2ql5A1 LYS 125 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.86 2ql5A1 LYS 125 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2ql5A1 ALA 126 H -0.05 0.39 -0.29 -0.55 8.40 7.90 2ql5A1 ALA 126 HA 0.06 -0.03 0.41 -0.75 4.34 4.03 2ql5A1 ALA 126 HB3 0.18 0.02 0.09 -0.04 1.41 1.66 2ql5A1 SER 127 H -0.31 0.55 -0.20 -0.55 8.46 7.96 2ql5A1 SER 127 HA -0.29 -0.02 0.36 -0.75 4.49 3.79 2ql5A1 SER 127 HB2 -0.71 0.10 -0.01 -0.04 3.95 3.29 2ql5A1 SER 127 HB3 -1.30 -0.05 0.00 -0.04 3.93 2.54 2ql5A1 GLU 128 H -0.12 0.24 -0.63 -0.55 8.60 7.55 2ql5A1 GLU 128 HA -0.07 0.13 0.82 -0.75 4.29 4.42 2ql5A1 GLU 128 HB2 -0.08 0.03 0.09 -0.04 2.09 2.09 2ql5A1 GLU 128 HB3 -0.06 -0.12 0.12 -0.04 1.99 1.89 2ql5A1 GLU 128 HG2 -0.10 0.03 -0.07 -0.04 2.34 2.16 2ql5A1 GLU 128 HG3 -0.15 0.53 0.02 -0.04 2.34 2.70 2ql5A1 GLU 129 H -0.06 0.32 -0.21 -0.55 8.60 8.11 2ql5A1 GLU 129 HA -0.09 -0.01 0.46 -0.75 4.29 3.89 2ql5A1 GLU 129 HB2 -0.20 0.25 0.11 -0.04 2.09 2.21 2ql5A1 GLU 129 HB3 -0.25 -0.10 0.06 -0.04 1.99 1.65 2ql5A1 GLU 129 HG2 -0.05 -0.08 0.05 -0.04 2.34 2.22 2ql5A1 GLU 129 HG3 -0.04 0.15 0.04 -0.04 2.34 2.45 2ql5A1 ASP 130 H -0.16 0.12 0.12 -0.55 8.40 7.93 2ql5A1 ASP 130 HA -0.09 0.17 0.87 -0.75 4.63 4.83 2ql5A1 ASP 130 HB2 -0.05 0.07 0.06 -0.04 2.71 2.76 2ql5A1 ASP 130 HB3 -0.06 -0.01 0.21 -0.04 2.70 2.79 2ql5A1 HIS 131 H 0.02 0.23 0.04 -0.55 8.41 8.15 2ql5A1 HIS 131 HA 0.01 0.11 0.67 -0.75 4.63 4.67 2ql5A1 HIS 131 HB2 -0.01 0.05 -0.24 -0.04 3.26 3.02 2ql5A1 HIS 131 HB3 -0.02 0.08 0.03 -0.04 3.20 3.26 2ql5A1 HIS 131 HD2 -0.02 0.05 -0.18 -0.04 6.97 6.77 2ql5A1 HIS 131 HE1 0.12 -0.09 -0.05 -0.04 7.75 7.68 2ql5A1 THR 132 H 0.03 0.01 -0.30 -0.55 8.28 7.46 2ql5A1 THR 132 HA 0.06 0.19 0.38 -0.75 4.39 4.27 2ql5A1 THR 132 HB 0.04 -0.05 0.02 -0.04 4.32 4.30 2ql5A1 THR 132 HG23 0.09 0.01 -0.06 -0.04 1.22 1.21 2ql5A1 ASN 133 H 0.06 0.04 -0.36 -0.55 8.53 7.72 2ql5A1 ASN 133 HA 0.28 0.27 0.95 -0.75 4.76 5.52 2ql5A1 ASN 133 HB2 0.07 0.00 0.03 -0.04 2.88 2.94 2ql5A1 ASN 133 HB3 0.11 -0.11 0.20 -0.04 2.79 2.95 2ql5A1 ASN 133 HD21 0.05 0.00 -0.05 -0.04 7.03 6.99 2ql5A1 ASN 133 HD22 0.05 0.00 -0.04 -0.04 7.74 7.71 2ql5A1 ALA 134 H -0.05 0.61 -0.24 -0.55 8.40 8.18 2ql5A1 ALA 134 HA -0.00 0.24 0.79 -0.75 4.34 4.62 2ql5A1 ALA 134 HB3 0.08 -0.01 0.02 -0.04 1.41 1.46 2ql5A1 ALA 135 H -0.10 0.38 0.16 -0.55 8.40 8.30 2ql5A1 ALA 135 HA -0.79 0.13 0.66 -0.75 4.34 3.59 2ql5A1 ALA 135 HB3 0.04 -0.00 0.16 -0.04 1.41 1.57 2ql5A1 CYS 136 H -0.05 0.33 0.22 -0.55 8.50 8.46 2ql5A1 CYS 136 HA -0.08 0.13 0.45 -0.75 4.58 4.33 2ql5A1 CYS 136 HB2 -0.03 0.14 0.28 -0.04 2.97 3.32 2ql5A1 CYS 136 HB3 -0.09 0.09 -0.13 -0.04 2.97 2.80 2ql5A1 PHE 137 H 0.04 0.56 0.34 -0.55 8.34 8.73 2ql5A1 PHE 137 HA -0.00 0.13 0.83 -0.75 4.62 4.83 2ql5A1 PHE 137 HB2 -0.26 0.06 -0.11 -0.04 3.15 2.80 2ql5A1 PHE 137 HB3 -0.29 -0.01 0.06 -0.04 3.06 2.78 2ql5A1 PHE 137 HD2 -0.43 -0.05 -0.05 -0.04 7.28 6.71 2ql5A1 PHE 137 HE2 -0.43 -0.06 -0.15 -0.04 7.38 6.70 2ql5A1 PHE 137 HZ 0.00 -0.08 -0.10 -0.04 7.32 7.10 2ql5A1 ALA 138 H -1.28 0.57 0.31 -0.55 8.40 7.45 2ql5A1 ALA 138 HA -0.70 0.25 0.92 -0.75 4.34 4.06 2ql5A1 ALA 138 HB3 -0.68 -0.00 -0.09 -0.04 1.41 0.60 2ql5A1 CYS 139 H -0.62 0.71 0.38 -0.55 8.50 8.41 2ql5A1 CYS 139 HA -0.38 0.18 1.00 -0.75 4.58 4.62 2ql5A1 CYS 139 HB2 -0.29 0.02 -0.08 -0.04 2.97 2.58 2ql5A1 CYS 139 HB3 -0.42 -0.00 0.08 -0.04 2.97 2.58 2ql5A1 ILE 140 H -0.17 0.91 0.46 -0.55 8.25 8.91 2ql5A1 ILE 140 HA 0.02 0.20 1.10 -0.75 4.18 4.74 2ql5A1 ILE 140 HB -0.24 -0.08 0.15 -0.04 1.89 1.69 2ql5A1 ILE 140 HG12 -0.58 0.02 -0.12 -0.04 1.49 0.77 2ql5A1 ILE 140 HG13 -0.65 -0.02 -0.34 -0.04 1.21 0.17 2ql5A1 ILE 140 HG23 -0.12 -0.01 -0.14 -0.04 0.93 0.62 2ql5A1 ILE 140 HD13 -1.28 -0.00 -0.14 -0.04 0.88 -0.58 2ql5A1 LEU 141 H 0.07 0.76 0.38 -0.55 8.37 9.03 2ql5A1 LEU 141 HA 0.05 0.13 1.07 -0.75 4.35 4.85 2ql5A1 LEU 141 HB2 0.08 -0.05 0.14 -0.04 1.64 1.78 2ql5A1 LEU 141 HB3 0.08 0.01 -0.01 -0.04 1.64 1.68 2ql5A1 LEU 141 HG 0.14 0.01 -0.26 -0.04 1.64 1.49 2ql5A1 LEU 141 HD13 0.10 -0.00 -0.12 -0.04 0.93 0.86 2ql5A1 LEU 141 HD23 0.10 0.02 -0.14 -0.04 0.89 0.83 2ql5A1 LEU 142 H 0.04 0.67 0.35 -0.55 8.37 8.89 2ql5A1 LEU 142 HA 0.03 0.22 1.06 -0.75 4.35 4.91 2ql5A1 LEU 142 HB2 0.01 -0.12 0.33 -0.04 1.64 1.82 2ql5A1 LEU 142 HB3 0.01 0.01 0.13 -0.04 1.64 1.74 2ql5A1 LEU 142 HG -0.01 -0.00 -0.21 -0.04 1.64 1.38 2ql5A1 LEU 142 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 2ql5A1 LEU 142 HD23 -0.00 0.04 -0.13 -0.04 0.89 0.75 2ql5A1 SER 143 H 0.04 0.69 0.36 -0.55 8.46 9.00 2ql5A1 SER 143 HA 0.11 0.12 0.56 -0.75 4.49 4.53 2ql5A1 SER 143 HB2 0.16 0.07 -0.10 -0.04 3.95 4.04 2ql5A1 SER 143 HB3 0.16 -0.01 -0.06 -0.04 3.93 3.98 2ql5A1 HIS 144 H 0.15 0.12 0.21 -0.55 8.41 8.36 2ql5A1 HIS 144 HA -0.08 0.09 0.71 -0.75 4.63 4.60 2ql5A1 HIS 144 HB2 -0.58 -0.02 0.09 -0.04 3.26 2.72 2ql5A1 HIS 144 HB3 -0.51 0.02 0.07 -0.04 3.20 2.74 2ql5A1 HIS 144 HD2 -2.15 -0.02 -0.10 -0.04 6.97 4.66 2ql5A1 HIS 144 HE1 -0.16 -0.01 -0.03 -0.04 7.75 7.51 2ql5A1 GLY 145 H 0.15 0.24 0.27 -0.55 8.43 8.54 2ql5A1 GLY 145 HA2 0.33 -0.06 0.42 -0.51 4.01 4.19 2ql5A1 GLY 145 HA3 0.15 0.21 0.42 -0.51 4.01 4.28 2ql5A1 GLU 146 H 0.08 0.51 0.16 -0.55 8.60 8.80 2ql5A1 GLU 146 HA 0.06 0.04 0.50 -0.75 4.29 4.14 2ql5A1 GLU 146 HB2 0.03 -0.02 -0.12 -0.04 2.09 1.94 2ql5A1 GLU 146 HB3 0.03 -0.05 0.04 -0.04 1.99 1.97 2ql5A1 GLU 146 HG2 0.07 0.02 -0.04 -0.04 2.34 2.35 2ql5A1 GLU 146 HG3 0.20 -0.04 -0.43 -0.04 2.34 2.03 2ql5A1 GLU 147 H 0.02 0.11 -0.04 -0.55 8.60 8.14 2ql5A1 GLU 147 HA 0.01 0.06 0.47 -0.75 4.29 4.07 2ql5A1 GLU 147 HB2 0.01 0.11 0.16 -0.04 2.09 2.33 2ql5A1 GLU 147 HB3 0.00 -0.04 0.15 -0.04 1.99 2.06 2ql5A1 GLU 147 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.31 2ql5A1 GLU 147 HG3 -0.00 -0.01 -0.16 -0.04 2.34 2.13 2ql5A1 ASN 148 H 0.00 0.17 0.25 -0.55 8.53 8.41 2ql5A1 ASN 148 HA -0.01 0.01 0.41 -0.75 4.76 4.41 2ql5A1 ASN 148 HB2 -0.01 0.25 0.03 -0.04 2.88 3.10 2ql5A1 ASN 148 HB3 -0.02 -0.11 0.17 -0.04 2.79 2.80 2ql5A1 ASN 148 HD21 -0.01 0.04 0.01 -0.04 7.03 7.02 2ql5A1 ASN 148 HD22 -0.02 -0.01 0.08 -0.04 7.74 7.75 2ql5A1 VAL 149 H 0.00 0.50 -0.61 -0.55 8.24 7.58 2ql5A1 VAL 149 HA -0.02 0.04 1.13 -0.75 4.13 4.53 2ql5A1 VAL 149 HB -0.08 -0.04 -0.12 -0.04 2.12 1.84 2ql5A1 VAL 149 HG13 -0.04 0.02 -0.28 -0.04 0.97 0.63 2ql5A1 VAL 149 HG23 -0.04 -0.01 -0.30 -0.04 0.95 0.56 2ql5A1 ILE 150 H -0.01 0.60 0.33 -0.55 8.25 8.62 2ql5A1 ILE 150 HA 0.11 0.19 0.99 -0.75 4.18 4.71 2ql5A1 ILE 150 HB 0.06 -0.01 -0.19 -0.04 1.89 1.70 2ql5A1 ILE 150 HG12 0.15 0.10 -0.06 -0.04 1.49 1.64 2ql5A1 ILE 150 HG13 0.13 0.12 0.05 -0.04 1.21 1.47 2ql5A1 ILE 150 HG23 0.06 0.01 -0.14 -0.04 0.93 0.81 2ql5A1 ILE 150 HD13 0.09 -0.02 -0.17 -0.04 0.88 0.74 2ql5A1 TYR 151 H 0.34 0.62 0.23 -0.55 8.29 8.93 2ql5A1 TYR 151 HA 0.11 0.14 0.93 -0.75 4.56 4.98 2ql5A1 TYR 151 HB2 0.17 -0.02 0.09 -0.04 3.06 3.26 2ql5A1 TYR 151 HB3 0.34 0.18 -0.03 -0.04 2.98 3.43 2ql5A1 TYR 151 HD2 0.08 0.02 -0.29 -0.04 7.15 6.92 2ql5A1 TYR 151 HE2 -0.03 0.02 -0.19 -0.04 6.85 6.61 2ql5A1 GLY 152 H 0.20 0.64 0.34 -0.55 8.43 9.06 2ql5A1 GLY 152 HA2 0.13 0.26 0.69 -0.51 4.01 4.58 2ql5A1 GLY 152 HA3 0.10 -0.24 0.29 -0.51 4.01 3.66 2ql5A1 LYS 153 H 0.03 0.42 0.21 -0.55 8.42 8.53 2ql5A1 LYS 153 HA -0.03 0.19 0.58 -0.75 4.32 4.31 2ql5A1 LYS 153 HB2 -0.11 0.05 0.22 -0.04 1.87 1.98 2ql5A1 LYS 153 HB3 -0.15 0.06 -0.02 -0.04 1.79 1.63 2ql5A1 LYS 153 HG2 -0.01 -0.08 -0.14 -0.04 1.46 1.19 2ql5A1 LYS 153 HG3 0.02 -0.05 -0.23 -0.04 1.46 1.16 2ql5A1 LYS 153 HD2 -0.03 -0.03 -0.04 -0.04 1.69 1.55 2ql5A1 LYS 153 HD3 -0.04 0.21 0.02 -0.04 1.68 1.83 2ql5A1 LYS 153 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.92 2ql5A1 LYS 153 HE3 0.01 -0.06 -0.04 -0.04 2.99 2.87 2ql5A1 ASP 154 H 0.10 -0.11 -0.11 -0.55 8.40 7.73 2ql5A1 ASP 154 HA 0.11 0.22 0.88 -0.75 4.63 5.09 2ql5A1 ASP 154 HB2 0.05 0.10 0.14 -0.04 2.71 2.96 2ql5A1 ASP 154 HB3 0.05 0.02 0.03 -0.04 2.70 2.76 2ql5A1 GLY 155 H 0.19 0.18 -0.14 -0.55 8.43 8.12 2ql5A1 GLY 155 HA2 0.08 0.14 0.25 -0.51 4.01 3.97 2ql5A1 GLY 155 HA3 0.01 0.14 0.55 -0.51 4.01 4.20 2ql5A1 VAL 156 H -0.14 0.24 0.16 -0.55 8.24 7.95 2ql5A1 VAL 156 HA -0.26 0.29 1.06 -0.75 4.13 4.46 2ql5A1 VAL 156 HB -0.29 -0.00 -0.12 -0.04 2.12 1.67 2ql5A1 VAL 156 HG13 -1.13 -0.00 -0.27 -0.04 0.97 -0.47 2ql5A1 VAL 156 HG23 -0.16 0.00 -0.12 -0.04 0.95 0.64 2ql5A1 THR 157 H -0.07 0.63 0.31 -0.55 8.28 8.60 2ql5A1 THR 157 HA -0.03 0.20 0.78 -0.75 4.39 4.58 2ql5A1 THR 157 HB -0.00 -0.07 -0.13 -0.04 4.32 4.08 2ql5A1 THR 157 HG23 0.02 0.02 -0.12 -0.04 1.22 1.10 2ql5A1 PRO 158 HA -0.03 0.22 0.69 -0.51 4.44 4.81 2ql5A1 PRO 158 HB2 -0.03 -0.17 0.16 -0.04 2.28 2.19 2ql5A1 PRO 158 HB3 -0.03 0.11 0.13 -0.04 2.02 2.19 2ql5A1 PRO 158 HG2 -0.03 0.08 0.08 -0.04 2.03 2.13 2ql5A1 PRO 158 HG3 -0.03 0.09 0.04 -0.04 2.03 2.08 2ql5A1 PRO 158 HD2 -0.02 0.10 0.19 -0.04 3.68 3.91 2ql5A1 PRO 158 HD3 -0.03 0.18 0.21 -0.04 3.65 3.97 2ql5A1 ILE 159 H -0.02 0.60 0.39 -0.55 8.25 8.66 2ql5A1 ILE 159 HA -0.01 0.05 0.33 -0.75 4.18 3.79 2ql5A1 ILE 159 HB -0.04 0.04 0.05 -0.04 1.89 1.89 2ql5A1 ILE 159 HG12 0.01 -0.01 -0.12 -0.04 1.49 1.33 2ql5A1 ILE 159 HG13 -0.00 -0.01 -0.18 -0.04 1.21 0.98 2ql5A1 ILE 159 HG23 -0.08 0.01 -0.12 -0.04 0.93 0.70 2ql5A1 ILE 159 HD13 0.01 0.02 -0.21 -0.04 0.88 0.66 2ql5A1 LYS 160 H -0.05 0.14 -0.24 -0.55 8.42 7.72 2ql5A1 LYS 160 HA -0.08 0.09 0.34 -0.75 4.32 3.92 2ql5A1 LYS 160 HB2 -0.04 -0.02 0.10 -0.04 1.87 1.86 2ql5A1 LYS 160 HB3 -0.05 0.05 -0.07 -0.04 1.79 1.67 2ql5A1 LYS 160 HG2 -0.05 0.01 0.04 -0.04 1.46 1.41 2ql5A1 LYS 160 HG3 -0.04 0.03 0.01 -0.04 1.46 1.42 2ql5A1 LYS 160 HD2 -0.05 0.02 -0.06 -0.04 1.69 1.56 2ql5A1 LYS 160 HD3 -0.06 -0.03 0.04 -0.04 1.68 1.59 2ql5A1 LYS 160 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.91 2ql5A1 LYS 160 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 2ql5A1 ASP 161 H -0.05 0.21 -0.25 -0.55 8.40 7.76 2ql5A1 ASP 161 HA -0.13 0.07 0.40 -0.75 4.63 4.22 2ql5A1 ASP 161 HB2 -0.02 0.09 0.05 -0.04 2.71 2.79 2ql5A1 ASP 161 HB3 -0.06 0.02 0.02 -0.04 2.70 2.64 2ql5A1 LEU 162 H -0.01 0.27 -0.31 -0.55 8.37 7.77 2ql5A1 LEU 162 HA 0.20 0.06 0.39 -0.75 4.35 4.24 2ql5A1 LEU 162 HB2 0.02 0.09 0.10 -0.04 1.64 1.81 2ql5A1 LEU 162 HB3 0.13 0.02 -0.13 -0.04 1.64 1.62 2ql5A1 LEU 162 HG 0.12 0.02 -0.15 -0.04 1.64 1.58 2ql5A1 LEU 162 HD13 0.05 0.01 -0.20 -0.04 0.93 0.75 2ql5A1 LEU 162 HD23 0.08 -0.02 -0.14 -0.04 0.89 0.76 2ql5A1 THR 163 H -0.07 0.38 -0.20 -0.55 8.28 7.84 2ql5A1 THR 163 HA 0.18 0.17 0.61 -0.75 4.39 4.59 2ql5A1 THR 163 HB -0.49 -0.00 -0.04 -0.04 4.32 3.75 2ql5A1 THR 163 HG23 -0.96 0.02 -0.08 -0.04 1.22 0.16 2ql5A1 ALA 164 H -0.08 0.52 -0.02 -0.55 8.40 8.27 2ql5A1 ALA 164 HA -0.01 0.02 0.31 -0.75 4.34 3.91 2ql5A1 ALA 164 HB3 -0.11 0.00 0.08 -0.04 1.41 1.34 2ql5A1 HIS 165 H 0.03 0.17 -0.90 -0.55 8.41 7.17 2ql5A1 HIS 165 HA -0.13 0.04 0.35 -0.75 4.63 4.14 2ql5A1 HIS 165 HB2 -0.30 0.10 -0.08 -0.04 3.26 2.93 2ql5A1 HIS 165 HB3 -0.48 0.06 -0.02 -0.04 3.20 2.71 2ql5A1 HIS 165 HD2 0.02 0.13 0.05 -0.04 6.97 7.13 2ql5A1 HIS 165 HE1 -0.05 -0.07 -0.02 -0.04 7.75 7.56 2ql5A1 PHE 166 H 0.31 0.49 -0.28 -0.55 8.34 8.31 2ql5A1 PHE 166 HA -0.01 0.25 0.68 -0.75 4.62 4.79 2ql5A1 PHE 166 HB2 0.14 0.03 0.00 -0.04 3.15 3.27 2ql5A1 PHE 166 HB3 0.00 0.00 0.07 -0.04 3.06 3.09 2ql5A1 PHE 166 HD2 -0.09 0.08 -0.01 -0.04 7.28 7.22 2ql5A1 PHE 166 HE2 -0.49 0.03 -0.12 -0.04 7.38 6.76 2ql5A1 PHE 166 HZ -0.19 -0.07 -0.04 -0.04 7.32 6.98 2ql5A1 ARG 167 H 0.06 0.34 -0.47 -0.55 8.46 7.84 2ql5A1 ARG 167 HA 0.07 0.02 0.35 -0.75 4.34 4.03 2ql5A1 ARG 167 HB2 0.00 0.11 0.03 -0.04 1.90 2.00 2ql5A1 ARG 167 HB3 0.02 -0.15 0.03 -0.04 1.80 1.65 2ql5A1 ARG 167 HG2 0.02 -0.04 0.05 -0.04 1.67 1.65 2ql5A1 ARG 167 HG3 0.01 0.02 0.11 -0.04 1.67 1.78 2ql5A1 ARG 167 HD2 -0.02 -0.06 0.03 -0.04 3.22 3.13 2ql5A1 ARG 167 HD3 -0.04 0.13 0.07 -0.04 3.22 3.35 2ql5A1 GLY 168 H 0.04 0.11 0.15 -0.55 8.43 8.19 2ql5A1 GLY 168 HA2 0.04 0.21 0.29 -0.51 4.01 4.05 2ql5A1 GLY 168 HA3 0.04 0.00 0.34 -0.51 4.01 3.88 2ql5A1 ASP 169 H 0.02 0.02 -0.43 -0.55 8.40 7.47 2ql5A1 ASP 169 HA 0.01 0.17 0.62 -0.75 4.63 4.67 2ql5A1 ASP 169 HB2 0.00 0.02 0.11 -0.04 2.71 2.80 2ql5A1 ASP 169 HB3 0.01 -0.03 0.01 -0.04 2.70 2.64 2ql5A1 ARG 170 H 0.01 0.64 -0.47 -0.55 8.46 8.08 2ql5A1 ARG 170 HA -0.01 0.14 0.87 -0.75 4.34 4.58 2ql5A1 ARG 170 HB2 -0.02 0.07 -0.10 -0.04 1.90 1.80 2ql5A1 ARG 170 HB3 -0.03 0.02 0.15 -0.04 1.80 1.91 2ql5A1 ARG 170 HG2 -0.01 0.05 -0.16 -0.04 1.67 1.51 2ql5A1 ARG 170 HG3 -0.01 -0.21 -0.39 -0.04 1.67 1.01 2ql5A1 ARG 170 HD2 -0.04 0.22 0.01 -0.04 3.22 3.37 2ql5A1 ARG 170 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.11 2ql5A1 CYS 171 H 0.00 0.14 -0.35 -0.55 8.50 7.75 2ql5A1 CYS 171 HA -0.01 0.17 0.61 -0.75 4.58 4.59 2ql5A1 CYS 171 HB2 -0.09 0.25 -0.14 -0.04 2.97 2.95 2ql5A1 CYS 171 HB3 0.03 0.04 0.02 -0.04 2.97 3.01 2ql5A1 LYS 172 H 0.01 0.19 0.01 -0.55 8.42 8.07 2ql5A1 LYS 172 HA 0.03 0.16 0.45 -0.75 4.32 4.20 2ql5A1 LYS 172 HB2 0.02 -0.02 0.10 -0.04 1.87 1.93 2ql5A1 LYS 172 HB3 0.02 0.01 0.04 -0.04 1.79 1.82 2ql5A1 LYS 172 HG2 0.01 0.00 0.01 -0.04 1.46 1.44 2ql5A1 LYS 172 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 2ql5A1 LYS 172 HD2 0.02 0.09 0.08 -0.04 1.69 1.84 2ql5A1 LYS 172 HD3 0.01 -0.01 0.03 -0.04 1.68 1.66 2ql5A1 LYS 172 HE2 0.02 -0.02 0.02 -0.04 2.99 2.96 2ql5A1 LYS 172 HE3 0.02 0.01 0.04 -0.04 2.99 3.02 2ql5A1 THR 173 H 0.05 0.13 -0.22 -0.55 8.28 7.69 2ql5A1 THR 173 HA 0.05 0.16 0.43 -0.75 4.39 4.27 2ql5A1 THR 173 HB 0.10 -0.08 -0.05 -0.04 4.32 4.25 2ql5A1 THR 173 HG23 0.03 -0.01 0.04 -0.04 1.22 1.24 2ql5A1 LEU 174 H 0.04 0.41 -0.44 -0.55 8.37 7.84 2ql5A1 LEU 174 HA -0.03 0.27 0.75 -0.75 4.35 4.58 2ql5A1 LEU 174 HB2 -0.00 0.07 -0.01 -0.04 1.64 1.66 2ql5A1 LEU 174 HB3 -0.02 -0.00 0.05 -0.04 1.64 1.62 2ql5A1 LEU 174 HG -0.33 -0.10 -0.27 -0.04 1.64 0.90 2ql5A1 LEU 174 HD13 -0.35 -0.01 -0.11 -0.04 0.93 0.42 2ql5A1 LEU 174 HD23 -0.16 0.05 -0.20 -0.04 0.89 0.55 2ql5A1 LEU 175 H 0.03 0.33 -0.23 -0.55 8.37 7.95 2ql5A1 LEU 175 HA 0.04 -0.06 0.51 -0.75 4.35 4.09 2ql5A1 LEU 175 HB2 0.04 0.07 0.25 -0.04 1.64 1.95 2ql5A1 LEU 175 HB3 0.04 0.05 0.17 -0.04 1.64 1.86 2ql5A1 LEU 175 HG 0.05 -0.01 -0.09 -0.04 1.64 1.55 2ql5A1 LEU 175 HD13 0.04 -0.03 0.11 -0.04 0.93 1.01 2ql5A1 LEU 175 HD23 0.03 -0.01 0.04 -0.04 0.89 0.91 2ql5A1 GLU 176 H 0.06 0.06 0.22 -0.55 8.60 8.40 2ql5A1 GLU 176 HA 0.12 -0.07 0.33 -0.75 4.29 3.92 2ql5A1 GLU 176 HB2 0.09 0.31 0.07 -0.04 2.09 2.52 2ql5A1 GLU 176 HB3 0.12 -0.04 0.20 -0.04 1.99 2.22 2ql5A1 GLU 176 HG2 0.07 -0.05 0.02 -0.04 2.34 2.35 2ql5A1 GLU 176 HG3 0.06 -0.07 -0.28 -0.04 2.34 2.01 2ql5A1 LYS 177 H 0.02 0.41 -0.37 -0.55 8.42 7.93 2ql5A1 LYS 177 HA -0.09 0.16 0.88 -0.75 4.32 4.52 2ql5A1 LYS 177 HB2 -0.07 -0.04 -0.08 -0.04 1.87 1.64 2ql5A1 LYS 177 HB3 -0.14 0.21 0.05 -0.04 1.79 1.87 2ql5A1 LYS 177 HG2 -0.08 0.00 -0.11 -0.04 1.46 1.23 2ql5A1 LYS 177 HG3 -0.02 0.07 -0.45 -0.04 1.46 1.02 2ql5A1 LYS 177 HD2 -0.12 -0.11 -0.03 -0.04 1.69 1.39 2ql5A1 LYS 177 HD3 -0.34 0.10 -0.17 -0.04 1.68 1.23 2ql5A1 LYS 177 HE2 -0.33 -0.10 -0.00 -0.04 2.99 2.52 2ql5A1 LYS 177 HE3 -0.05 -0.09 -0.06 -0.04 2.99 2.75 2ql5A1 PRO 178 HA -0.17 -0.02 0.55 -0.51 4.44 4.29 2ql5A1 PRO 178 HB2 -0.20 -0.02 -0.04 -0.04 2.28 1.98 2ql5A1 PRO 178 HB3 -0.65 -0.02 0.08 -0.04 2.02 1.39 2ql5A1 PRO 178 HG2 -0.22 -0.00 0.16 -0.04 2.03 1.92 2ql5A1 PRO 178 HG3 -0.50 -0.01 0.07 -0.04 2.03 1.55 2ql5A1 PRO 178 HD2 -0.32 0.41 0.35 -0.04 3.68 4.08 2ql5A1 PRO 178 HD3 -1.30 0.08 0.17 -0.04 3.65 2.56 2ql5A1 LYS 179 H -0.02 0.15 0.19 -0.55 8.42 8.19 2ql5A1 LYS 179 HA -0.04 0.16 0.86 -0.75 4.32 4.54 2ql5A1 LYS 179 HB2 0.12 -0.06 0.17 -0.04 1.87 2.06 2ql5A1 LYS 179 HB3 0.22 -0.05 -0.05 -0.04 1.79 1.87 2ql5A1 LYS 179 HG2 0.17 -0.01 -0.04 -0.04 1.46 1.54 2ql5A1 LYS 179 HG3 0.01 -0.00 -0.04 -0.04 1.46 1.38 2ql5A1 LYS 179 HD2 0.03 0.08 -0.09 -0.04 1.69 1.67 2ql5A1 LYS 179 HD3 0.01 -0.05 -0.24 -0.04 1.68 1.35 2ql5A1 LYS 179 HE2 0.08 -0.17 0.03 -0.04 2.99 2.90 2ql5A1 LYS 179 HE3 0.11 0.13 -0.02 -0.04 2.99 3.18 2ql5A1 LEU 180 H -0.30 0.69 0.23 -0.55 8.37 8.45 2ql5A1 LEU 180 HA -0.15 0.16 1.05 -0.75 4.35 4.66 2ql5A1 LEU 180 HB2 -0.05 -0.06 0.14 -0.04 1.64 1.62 2ql5A1 LEU 180 HB3 -0.21 -0.04 -0.00 -0.04 1.64 1.35 2ql5A1 LEU 180 HG -0.05 0.19 -0.12 -0.04 1.64 1.62 2ql5A1 LEU 180 HD13 0.19 -0.01 -0.09 -0.04 0.93 0.98 2ql5A1 LEU 180 HD23 -0.05 0.01 -0.26 -0.04 0.89 0.56 2ql5A1 PHE 181 H -0.15 0.24 0.17 -0.55 8.34 8.04 2ql5A1 PHE 181 HA -0.07 0.39 1.06 -0.75 4.62 5.24 2ql5A1 PHE 181 HB2 -0.11 -0.03 0.06 -0.04 3.15 3.03 2ql5A1 PHE 181 HB3 -0.06 -0.03 -0.09 -0.04 3.06 2.84 2ql5A1 PHE 181 HD2 -0.06 0.00 -0.19 -0.04 7.28 6.99 2ql5A1 PHE 181 HE2 -0.03 0.03 -0.20 -0.04 7.38 7.14 2ql5A1 PHE 181 HZ -0.50 0.06 -0.11 -0.04 7.32 6.73 2ql5A1 PHE 182 H 0.28 0.64 0.38 -0.55 8.34 9.09 2ql5A1 PHE 182 HA 0.03 0.15 0.91 -0.75 4.62 4.95 2ql5A1 PHE 182 HB2 -0.10 -0.07 0.19 -0.04 3.15 3.12 2ql5A1 PHE 182 HB3 -0.01 0.01 0.03 -0.04 3.06 3.05 2ql5A1 PHE 182 HD2 -0.08 0.08 -0.08 -0.04 7.28 7.17 2ql5A1 PHE 182 HE2 0.00 0.02 -0.12 -0.04 7.38 7.24 2ql5A1 PHE 182 HZ 0.11 0.04 -0.10 -0.04 7.32 7.33 2ql5A1 ILE 183 H 0.08 0.24 0.10 -0.55 8.25 8.12 2ql5A1 ILE 183 HA 0.09 0.22 1.20 -0.75 4.18 4.94 2ql5A1 ILE 183 HB 0.04 0.00 0.11 -0.04 1.89 2.00 2ql5A1 ILE 183 HG12 0.04 -0.02 -0.13 -0.04 1.49 1.34 2ql5A1 ILE 183 HG13 0.10 0.03 -0.30 -0.04 1.21 1.00 2ql5A1 ILE 183 HG23 0.05 -0.01 -0.25 -0.04 0.93 0.69 2ql5A1 ILE 183 HD13 0.06 -0.03 -0.29 -0.04 0.88 0.57 2ql5A1 GLN 184 H 0.06 0.74 0.28 -0.55 8.47 9.01 2ql5A1 GLN 184 HA 0.05 0.11 0.82 -0.75 4.36 4.58 2ql5A1 GLN 184 HB2 0.04 -0.01 0.06 -0.04 2.15 2.20 2ql5A1 GLN 184 HB3 0.03 0.04 0.32 -0.04 2.02 2.37 2ql5A1 GLN 184 HG2 0.02 -0.05 0.03 -0.04 2.40 2.36 2ql5A1 GLN 184 HG3 0.02 -0.02 0.01 -0.04 2.39 2.35 2ql5A1 GLN 184 HE21 0.02 -0.01 -0.08 -0.04 6.97 6.86 2ql5A1 GLN 184 HE22 0.01 -0.00 -0.17 -0.04 7.69 7.49 2ql5A1 ALA 185 H 0.04 0.35 0.09 -0.55 8.40 8.33 2ql5A1 ALA 185 HA 0.04 0.17 0.51 -0.75 4.34 4.31 2ql5A1 ALA 185 HB3 0.07 -0.00 -0.27 -0.04 1.41 1.18 2ql5A1 CYS 186 H 0.06 0.05 0.16 -0.55 8.50 8.22 2ql5A1 CYS 186 HA 0.03 0.07 0.47 -0.75 4.58 4.40 2ql5A1 CYS 186 HB2 0.06 0.18 0.20 -0.04 2.97 3.37 2ql5A1 CYS 186 HB3 0.03 0.02 0.22 -0.04 2.97 3.19 2ql5A1 ARG 187 H 0.03 0.16 0.14 -0.55 8.46 8.24 2ql5A1 ARG 187 HA 0.03 0.17 0.37 -0.75 4.34 4.16 2ql5A1 ARG 187 HB2 0.02 0.00 0.04 -0.04 1.90 1.91 2ql5A1 ARG 187 HB3 0.02 -0.08 0.13 -0.04 1.80 1.82 2ql5A1 ARG 187 HG2 0.03 0.12 -0.31 -0.04 1.67 1.47 2ql5A1 ARG 187 HG3 0.03 0.06 -0.27 -0.04 1.67 1.44 2ql5A1 ARG 187 HD2 0.02 0.07 -0.03 -0.04 3.22 3.24 2ql5A1 ARG 187 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 2ql5A1 GLY 188 H 0.03 0.31 0.13 -0.55 8.43 8.35 2ql5A1 GLY 188 HA2 0.02 0.03 0.36 -0.51 4.01 3.91 2ql5A1 GLY 188 HA3 0.01 0.14 0.68 -0.51 4.01 4.34 2ql5A1 THR 189 H 0.01 0.15 0.13 -0.55 8.28 8.02 2ql5A1 THR 189 HA 0.01 0.28 1.04 -0.75 4.39 4.97 2ql5A1 THR 189 HB -0.00 0.04 0.19 -0.04 4.32 4.51 2ql5A1 THR 189 HG23 -0.00 -0.00 -0.12 -0.04 1.22 1.06 2ql5A1 GLU 190 H 0.01 0.04 -0.06 -0.55 8.60 8.04 2ql5A1 GLU 190 HA 0.00 0.13 0.68 -0.75 4.29 4.35 2ql5A1 GLU 190 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 2ql5A1 GLU 190 HB3 0.00 0.08 -0.06 -0.04 1.99 1.97 2ql5A1 GLU 190 HG2 0.00 0.05 0.05 -0.04 2.34 2.40 2ql5A1 GLU 190 HG3 0.00 -0.09 0.00 -0.04 2.34 2.21 2ql5A1 LEU 191 H 0.00 0.17 0.19 -0.55 8.37 8.19 2ql5A1 LEU 191 HA 0.01 0.17 0.85 -0.75 4.35 4.63 2ql5A1 LEU 191 HB2 0.00 -0.02 0.11 -0.04 1.64 1.69 2ql5A1 LEU 191 HB3 0.00 0.03 -0.09 -0.04 1.64 1.54 2ql5A1 LEU 191 HG 0.00 0.05 -0.21 -0.04 1.64 1.45 2ql5A1 LEU 191 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 2ql5A1 LEU 191 HD23 0.00 0.01 -0.04 -0.04 0.89 0.83 2ql5A1 ASP 192 H 0.01 0.22 0.07 -0.55 8.40 8.15 2ql5A1 ASP 192 HA 0.00 0.12 0.79 -0.75 4.63 4.79 2ql5A1 ASP 192 HB2 0.01 0.02 0.05 -0.04 2.71 2.75 2ql5A1 ASP 192 HB3 0.01 0.03 0.20 -0.04 2.70 2.90 2ql5A1 ASP 193 H 0.00 0.24 0.07 -0.55 8.40 8.17 2ql5A1 ASP 193 HA 0.00 0.07 0.38 -0.75 4.63 4.32 2ql5A1 ASP 193 HB2 0.00 0.04 0.08 -0.04 2.71 2.79 2ql5A1 ASP 193 HB3 0.00 0.02 0.09 -0.04 2.70 2.77 2ql5A1 GLY 194 H 0.00 -0.08 -0.37 -0.55 8.43 7.44 2ql5A1 GLY 194 HA2 0.00 -0.01 0.26 -0.51 4.01 3.76 2ql5A1 GLY 194 HA3 0.00 0.13 0.41 -0.51 4.01 4.04 2ql5A1 ILE 195 H 0.00 0.34 0.22 -0.55 8.25 8.26 2ql5A1 ILE 195 HA 0.00 0.10 0.51 -0.75 4.18 4.04 2ql5A1 ILE 195 HB 0.00 0.07 -0.20 -0.04 1.89 1.73 2ql5A1 ILE 195 HG12 0.00 -0.01 -0.02 -0.04 1.49 1.42 2ql5A1 ILE 195 HG13 0.00 0.12 0.01 -0.04 1.21 1.30 2ql5A1 ILE 195 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.73 2ql5A1 ILE 195 HD13 0.00 -0.00 0.08 -0.04 0.88 0.91 2ql5A1 GLN 196 H 0.00 0.14 0.04 -0.55 8.47 8.11 2ql5A1 GLN 196 HA 0.00 0.26 0.73 -0.75 4.36 4.60 2ql5A1 GLN 196 HB2 0.00 0.00 0.10 -0.04 2.15 2.21 2ql5A1 GLN 196 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 2ql5A1 GLN 196 HG2 0.00 0.05 -0.06 -0.04 2.40 2.35 2ql5A1 GLN 196 HG3 0.00 -0.01 -0.08 -0.04 2.39 2.26 2ql5A1 GLN 196 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 2ql5A1 GLN 196 HE22 0.00 0.00 -0.02 -0.04 7.69 7.63