============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 6 1.000 51.867 41.968 53.107 -99.200 -91.000 PHE 10 1.000 54.807 45.761 46.771 -99.200 -91.000 HIS 36 0.900 43.809 35.950 58.029 -99.200 -91.000 PHE 44 1.000 40.533 41.376 49.229 -99.200 -91.000 PHE 66 1.000 56.505 48.073 51.020 -99.200 -91.000 PHE 69 1.000 50.876 45.627 49.974 -99.200 -91.000 TYR 71 0.840 45.551 55.182 52.294 -99.200 -91.000 TRP 73 1.040 48.422 44.748 55.232 -99.200 -91.000 TRP6 73 1.020 47.086 42.863 54.736 -99.200 -91.000 TRP 79 1.040 38.228 49.753 55.847 -99.200 -91.000 TRP6 79 1.020 38.978 50.409 53.706 -99.200 -91.000 TYR 83 0.840 32.806 40.263 56.141 -99.200 -91.000 PHE 86 1.000 29.719 45.728 62.502 -99.200 -91.000 PHE 103 1.000 29.302 50.318 54.037 -99.200 -91.000 PHE 108 1.000 34.972 55.159 54.176 -99.200 -91.000 HIS 109 0.900 28.250 61.900 58.002 -99.200 -91.000 HIS 113 0.900 18.792 58.480 46.942 -99.200 -91.000 TYR 115 0.840 24.090 52.461 54.246 -99.200 -91.000 TYR 122 0.840 30.309 48.477 45.634 -99.200 -91.000 PHE 131 1.000 37.445 40.360 53.567 -99.200 -91.000 PHE 134 1.000 32.896 46.008 55.070 -99.200 -91.000 PHE 145 1.000 34.075 60.437 51.256 -99.200 -91.000 PHE 148 1.000 34.709 66.886 46.379 -99.200 -91.000 TRP 166 1.040 33.597 62.685 34.048 -99.200 -91.000 TRP6 166 1.020 32.481 62.712 36.136 -99.200 -91.000 TYR 172 0.840 44.477 53.698 36.134 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aj5B1 GLU 98 HA 0.05 -0.03 0.23 -0.75 4.29 3.79 1aj5B1 GLU 98 HB2 0.03 0.11 0.06 -0.04 2.09 2.26 1aj5B1 GLU 98 HB3 0.04 -0.12 0.03 -0.04 1.99 1.89 1aj5B1 GLU 98 HG2 0.09 -0.28 0.01 -0.04 2.34 2.12 1aj5B1 GLU 98 HG3 0.06 0.12 0.05 -0.04 2.34 2.53 1aj5B1 GLU 99 H 0.09 0.17 0.11 -0.55 8.60 8.43 1aj5B1 GLU 99 HA -0.16 0.16 0.49 -0.75 4.29 4.02 1aj5B1 GLU 99 HB2 0.27 -0.03 0.10 -0.04 2.09 2.38 1aj5B1 GLU 99 HB3 -0.10 0.03 0.00 -0.04 1.99 1.87 1aj5B1 GLU 99 HG2 0.04 0.06 0.02 -0.04 2.34 2.41 1aj5B1 GLU 99 HG3 0.15 -0.01 0.07 -0.04 2.34 2.51 1aj5B1 GLU 100 H 0.16 0.13 -0.05 -0.55 8.60 8.29 1aj5B1 GLU 100 HA 0.42 0.07 0.32 -0.75 4.29 4.35 1aj5B1 GLU 100 HB2 0.16 0.02 0.02 -0.04 2.09 2.25 1aj5B1 GLU 100 HB3 0.22 0.04 0.01 -0.04 1.99 2.23 1aj5B1 GLU 100 HG2 0.24 0.03 0.03 -0.04 2.34 2.60 1aj5B1 GLU 100 HG3 0.18 -0.08 0.09 -0.04 2.34 2.49 1aj5B1 ARG 101 H 0.08 0.14 -0.41 -0.55 8.46 7.71 1aj5B1 ARG 101 HA 0.06 0.03 0.32 -0.75 4.34 4.00 1aj5B1 ARG 101 HB2 0.01 0.25 0.05 -0.04 1.90 2.18 1aj5B1 ARG 101 HB3 -0.00 0.04 -0.06 -0.04 1.80 1.73 1aj5B1 ARG 101 HG2 0.05 -0.08 0.00 -0.04 1.67 1.60 1aj5B1 ARG 101 HG3 0.02 0.07 0.01 -0.04 1.67 1.74 1aj5B1 ARG 101 HD2 0.01 0.03 0.00 -0.04 3.22 3.23 1aj5B1 ARG 101 HD3 0.03 -0.06 0.05 -0.04 3.22 3.19 1aj5B1 GLN 102 H -0.08 0.34 -0.25 -0.55 8.47 7.92 1aj5B1 GLN 102 HA -0.09 0.05 0.51 -0.75 4.36 4.08 1aj5B1 GLN 102 HB2 -0.40 0.11 0.15 -0.04 2.15 1.97 1aj5B1 GLN 102 HB3 -0.23 -0.03 0.04 -0.04 2.02 1.75 1aj5B1 GLN 102 HG2 -0.09 -0.03 0.02 -0.04 2.40 2.26 1aj5B1 GLN 102 HG3 -0.11 0.19 0.10 -0.04 2.39 2.53 1aj5B1 GLN 102 HE21 -0.11 -0.00 -0.03 -0.04 6.97 6.79 1aj5B1 GLN 102 HE22 -0.16 -0.02 -0.02 -0.04 7.69 7.45 1aj5B1 PHE 103 H -0.05 0.58 -0.07 -0.55 8.34 8.23 1aj5B1 PHE 103 HA -0.04 0.05 0.48 -0.75 4.62 4.35 1aj5B1 PHE 103 HB2 0.22 0.07 0.07 -0.04 3.15 3.47 1aj5B1 PHE 103 HB3 0.00 -0.06 -0.04 -0.04 3.06 2.92 1aj5B1 PHE 103 HD2 -0.09 -0.06 -0.15 -0.04 7.28 6.93 1aj5B1 PHE 103 HE2 -0.90 0.03 -0.08 -0.04 7.38 6.39 1aj5B1 PHE 103 HZ -1.03 0.02 -0.05 -0.04 7.32 6.22 1aj5B1 ARG 104 H 0.05 0.56 -0.23 -0.55 8.46 8.29 1aj5B1 ARG 104 HA -1.11 -0.03 0.40 -0.75 4.34 2.85 1aj5B1 ARG 104 HB2 -0.13 0.03 0.06 -0.04 1.90 1.82 1aj5B1 ARG 104 HB3 -0.11 0.26 0.17 -0.04 1.80 2.08 1aj5B1 ARG 104 HG2 -0.19 0.01 -0.15 -0.04 1.67 1.30 1aj5B1 ARG 104 HG3 -0.54 -0.07 0.02 -0.04 1.67 1.05 1aj5B1 ARG 104 HD2 0.02 -0.02 -0.05 -0.04 3.22 3.14 1aj5B1 ARG 104 HD3 -0.04 0.02 -0.03 -0.04 3.22 3.12 1aj5B1 LYS 105 H -0.07 0.38 -0.28 -0.55 8.42 7.89 1aj5B1 LYS 105 HA -0.06 0.01 0.36 -0.75 4.32 3.88 1aj5B1 LYS 105 HB2 -0.05 0.07 0.16 -0.04 1.87 2.01 1aj5B1 LYS 105 HB3 -0.05 0.23 0.15 -0.04 1.79 2.08 1aj5B1 LYS 105 HG2 -0.03 -0.03 -0.08 -0.04 1.46 1.27 1aj5B1 LYS 105 HG3 -0.04 -0.03 0.05 -0.04 1.46 1.40 1aj5B1 LYS 105 HD2 -0.04 0.00 0.02 -0.04 1.69 1.63 1aj5B1 LYS 105 HD3 -0.04 0.03 0.01 -0.04 1.68 1.64 1aj5B1 LYS 105 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1aj5B1 LYS 105 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1aj5B1 LEU 106 H 0.01 0.30 -0.35 -0.55 8.37 7.79 1aj5B1 LEU 106 HA -0.01 0.04 0.42 -0.75 4.35 4.05 1aj5B1 LEU 106 HB2 0.15 0.14 0.18 -0.04 1.64 2.07 1aj5B1 LEU 106 HB3 0.04 -0.06 -0.06 -0.04 1.64 1.52 1aj5B1 LEU 106 HG 0.02 -0.03 0.01 -0.04 1.64 1.60 1aj5B1 LEU 106 HD13 -0.02 0.08 -0.01 -0.04 0.93 0.94 1aj5B1 LEU 106 HD23 0.15 -0.01 -0.02 -0.04 0.89 0.97 1aj5B1 PHE 107 H 0.19 0.52 -0.14 -0.55 8.34 8.36 1aj5B1 PHE 107 HA -0.11 0.01 0.39 -0.75 4.62 4.15 1aj5B1 PHE 107 HB2 -0.38 0.14 0.14 -0.04 3.15 3.00 1aj5B1 PHE 107 HB3 -0.17 -0.05 -0.12 -0.04 3.06 2.68 1aj5B1 PHE 107 HD2 -0.10 0.07 -0.22 -0.04 7.28 6.98 1aj5B1 PHE 107 HE2 -0.50 0.08 -0.29 -0.04 7.38 6.62 1aj5B1 PHE 107 HZ -0.17 -0.02 -0.16 -0.04 7.32 6.93 1aj5B1 VAL 108 H -0.03 0.58 -0.14 -0.55 8.24 8.10 1aj5B1 VAL 108 HA -0.02 0.10 0.43 -0.75 4.13 3.88 1aj5B1 VAL 108 HB -0.06 0.13 0.17 -0.04 2.12 2.32 1aj5B1 VAL 108 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.75 1aj5B1 VAL 108 HG23 -0.07 -0.01 -0.02 -0.04 0.95 0.81 1aj5B1 GLN 109 H -0.03 0.53 -0.14 -0.55 8.47 8.28 1aj5B1 GLN 109 HA -0.03 0.02 0.42 -0.75 4.36 4.02 1aj5B1 GLN 109 HB2 -0.03 0.06 0.15 -0.04 2.15 2.29 1aj5B1 GLN 109 HB3 -0.03 -0.04 0.01 -0.04 2.02 1.92 1aj5B1 GLN 109 HG2 -0.03 -0.06 0.04 -0.04 2.40 2.31 1aj5B1 GLN 109 HG3 -0.03 0.27 0.13 -0.04 2.39 2.72 1aj5B1 GLN 109 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 1aj5B1 GLN 109 HE22 -0.02 -0.02 -0.00 -0.04 7.69 7.61 1aj5B1 LEU 110 H -0.07 0.44 -0.22 -0.55 8.37 7.97 1aj5B1 LEU 110 HA -0.06 0.08 0.65 -0.75 4.35 4.27 1aj5B1 LEU 110 HB2 -0.19 0.06 0.17 -0.04 1.64 1.64 1aj5B1 LEU 110 HB3 -0.15 -0.10 0.04 -0.04 1.64 1.39 1aj5B1 LEU 110 HG -0.08 0.06 0.04 -0.04 1.64 1.62 1aj5B1 LEU 110 HD13 -0.17 -0.05 -0.06 -0.04 0.93 0.61 1aj5B1 LEU 110 HD23 -0.07 -0.02 0.03 -0.04 0.89 0.79 1aj5B1 ALA 111 H -0.06 0.65 0.01 -0.55 8.40 8.45 1aj5B1 ALA 111 HA -0.04 0.20 0.98 -0.75 4.34 4.74 1aj5B1 ALA 111 HB3 -0.05 -0.00 0.07 -0.04 1.41 1.38 1aj5B1 GLY 112 H -0.02 0.58 0.09 -0.55 8.43 8.54 1aj5B1 GLY 112 HA2 -0.01 0.14 0.45 -0.51 4.01 4.08 1aj5B1 GLY 112 HA3 -0.01 -0.04 0.43 -0.51 4.01 3.88 1aj5B1 ASP 113 H 0.00 0.13 0.21 -0.55 8.40 8.19 1aj5B1 ASP 113 HA 0.01 0.05 0.23 -0.75 4.63 4.16 1aj5B1 ASP 113 HB2 0.01 0.01 0.10 -0.04 2.71 2.79 1aj5B1 ASP 113 HB3 0.01 0.02 0.06 -0.04 2.70 2.75 1aj5B1 ASP 114 H 0.01 0.35 -0.22 -0.55 8.40 7.99 1aj5B1 ASP 114 HA 0.03 0.03 0.40 -0.75 4.63 4.35 1aj5B1 ASP 114 HB2 0.01 0.05 0.07 -0.04 2.71 2.81 1aj5B1 ASP 114 HB3 0.03 -0.05 0.00 -0.04 2.70 2.64 1aj5B1 MET 115 H 0.05 0.38 -0.36 -0.55 8.47 8.00 1aj5B1 MET 115 HA 0.19 0.04 0.15 -0.75 4.52 4.14 1aj5B1 MET 115 HB2 0.13 0.18 -0.03 -0.04 2.15 2.39 1aj5B1 MET 115 HB3 0.21 -0.23 0.20 -0.04 2.03 2.16 1aj5B1 MET 115 HG2 0.04 0.17 -0.29 -0.04 2.63 2.51 1aj5B1 MET 115 HG3 0.04 -0.08 -0.06 -0.04 2.56 2.42 1aj5B1 MET 115 HE3 -0.32 -0.02 0.00 -0.04 2.10 1.72 1aj5B1 GLU 116 H 0.04 0.23 -0.13 -0.55 8.60 8.19 1aj5B1 GLU 116 HA 0.20 0.44 0.73 -0.75 4.29 4.91 1aj5B1 GLU 116 HB2 0.04 -0.03 -0.20 -0.04 2.09 1.86 1aj5B1 GLU 116 HB3 0.05 -0.08 -0.30 -0.04 1.99 1.62 1aj5B1 GLU 116 HG2 0.15 -0.08 -0.38 -0.04 2.34 1.99 1aj5B1 GLU 116 HG3 0.11 0.24 -0.48 -0.04 2.34 2.17 1aj5B1 VAL 117 H -0.08 0.49 0.24 -0.55 8.24 8.33 1aj5B1 VAL 117 HA -0.22 0.25 0.95 -0.75 4.13 4.36 1aj5B1 VAL 117 HB -0.28 -0.12 0.07 -0.04 2.12 1.75 1aj5B1 VAL 117 HG13 -1.11 0.02 -0.21 -0.04 0.97 -0.37 1aj5B1 VAL 117 HG23 -0.21 0.03 -0.11 -0.04 0.95 0.62 1aj5B1 SER 118 H -0.09 0.10 0.15 -0.55 8.46 8.07 1aj5B1 SER 118 HA -0.00 0.31 0.76 -0.75 4.49 4.80 1aj5B1 SER 118 HB2 -0.01 -0.03 0.19 -0.04 3.95 4.06 1aj5B1 SER 118 HB3 -0.02 0.18 0.09 -0.04 3.93 4.14 1aj5B1 ALA 119 H 0.01 0.28 0.17 -0.55 8.40 8.32 1aj5B1 ALA 119 HA 0.02 0.15 0.32 -0.75 4.34 4.08 1aj5B1 ALA 119 HB3 0.02 0.03 0.01 -0.04 1.41 1.44 1aj5B1 THR 120 H 0.01 0.13 -0.09 -0.55 8.28 7.78 1aj5B1 THR 120 HA 0.02 0.08 0.33 -0.75 4.39 4.06 1aj5B1 THR 120 HB -0.00 0.01 0.03 -0.04 4.32 4.32 1aj5B1 THR 120 HG23 0.01 0.03 -0.04 -0.04 1.22 1.18 1aj5B1 GLU 121 H -0.03 0.02 -0.29 -0.55 8.60 7.76 1aj5B1 GLU 121 HA -0.03 0.12 0.44 -0.75 4.29 4.07 1aj5B1 GLU 121 HB2 -0.11 -0.07 0.15 -0.04 2.09 2.01 1aj5B1 GLU 121 HB3 -0.14 0.08 0.02 -0.04 1.99 1.91 1aj5B1 GLU 121 HG2 -0.07 0.10 0.04 -0.04 2.34 2.38 1aj5B1 GLU 121 HG3 -0.05 -0.09 0.04 -0.04 2.34 2.20 1aj5B1 LEU 122 H -0.01 0.55 -0.26 -0.55 8.37 8.10 1aj5B1 LEU 122 HA 0.04 0.01 0.30 -0.75 4.35 3.94 1aj5B1 LEU 122 HB2 0.05 0.04 0.01 -0.04 1.64 1.70 1aj5B1 LEU 122 HB3 0.04 0.16 0.21 -0.04 1.64 2.01 1aj5B1 LEU 122 HG 0.10 -0.04 -0.26 -0.04 1.64 1.40 1aj5B1 LEU 122 HD13 0.26 -0.01 -0.05 -0.04 0.93 1.09 1aj5B1 LEU 122 HD23 0.05 0.01 -0.05 -0.04 0.89 0.86 1aj5B1 MET 123 H 0.05 0.65 -0.07 -0.55 8.47 8.56 1aj5B1 MET 123 HA 0.16 -0.03 0.30 -0.75 4.52 4.19 1aj5B1 MET 123 HB2 0.08 -0.04 0.02 -0.04 2.15 2.16 1aj5B1 MET 123 HB3 0.06 0.12 0.08 -0.04 2.03 2.25 1aj5B1 MET 123 HG2 0.10 0.02 -0.17 -0.04 2.63 2.53 1aj5B1 MET 123 HG3 0.14 0.11 -0.10 -0.04 2.56 2.66 1aj5B1 MET 123 HE3 0.04 0.01 -0.03 -0.04 2.10 2.08 1aj5B1 ASN 124 H 0.05 0.40 -0.34 -0.55 8.53 8.09 1aj5B1 ASN 124 HA 0.06 0.04 0.51 -0.75 4.76 4.61 1aj5B1 ASN 124 HB2 0.01 0.10 0.18 -0.04 2.88 3.13 1aj5B1 ASN 124 HB3 0.02 -0.02 0.02 -0.04 2.79 2.77 1aj5B1 ASN 124 HD21 0.01 -0.06 -0.04 -0.04 7.03 6.90 1aj5B1 ASN 124 HD22 -0.00 -0.03 -0.02 -0.04 7.74 7.64 1aj5B1 ILE 125 H 0.05 0.58 -0.04 -0.55 8.25 8.29 1aj5B1 ILE 125 HA 0.09 0.05 0.41 -0.75 4.18 3.97 1aj5B1 ILE 125 HB 0.04 0.06 0.14 -0.04 1.89 2.09 1aj5B1 ILE 125 HG12 0.02 -0.02 -0.00 -0.04 1.49 1.44 1aj5B1 ILE 125 HG13 -0.02 0.14 0.06 -0.04 1.21 1.35 1aj5B1 ILE 125 HG23 0.04 -0.02 -0.15 -0.04 0.93 0.77 1aj5B1 ILE 125 HD13 -0.17 -0.03 -0.16 -0.04 0.88 0.48 1aj5B1 LEU 126 H 0.17 0.66 -0.03 -0.55 8.37 8.63 1aj5B1 LEU 126 HA 0.26 0.06 0.45 -0.75 4.35 4.36 1aj5B1 LEU 126 HB2 0.37 0.05 0.06 -0.04 1.64 2.08 1aj5B1 LEU 126 HB3 0.62 -0.06 -0.06 -0.04 1.64 2.11 1aj5B1 LEU 126 HG 0.26 0.09 -0.00 -0.04 1.64 1.95 1aj5B1 LEU 126 HD13 0.05 -0.02 -0.12 -0.04 0.93 0.80 1aj5B1 LEU 126 HD23 0.40 -0.00 -0.06 -0.04 0.89 1.18 1aj5B1 ASN 127 H 0.18 0.55 -0.11 -0.55 8.53 8.61 1aj5B1 ASN 127 HA 0.08 -0.07 0.48 -0.75 4.76 4.49 1aj5B1 ASN 127 HB2 0.09 0.20 0.19 -0.04 2.88 3.32 1aj5B1 ASN 127 HB3 0.04 0.01 0.02 -0.04 2.79 2.82 1aj5B1 ASN 127 HD21 0.12 0.42 0.20 -0.04 7.03 7.73 1aj5B1 ASN 127 HD22 0.08 -0.01 0.05 -0.04 7.74 7.81 1aj5B1 LYS 128 H 0.08 0.44 -0.30 -0.55 8.42 8.09 1aj5B1 LYS 128 HA 0.01 0.03 0.39 -0.75 4.32 3.99 1aj5B1 LYS 128 HB2 0.06 0.13 0.12 -0.04 1.87 2.14 1aj5B1 LYS 128 HB3 0.02 -0.04 0.01 -0.04 1.79 1.74 1aj5B1 LYS 128 HG2 0.04 0.30 0.14 -0.04 1.46 1.90 1aj5B1 LYS 128 HG3 0.03 -0.07 0.02 -0.04 1.46 1.40 1aj5B1 LYS 128 HD2 0.01 -0.01 0.03 -0.04 1.69 1.67 1aj5B1 LYS 128 HD3 0.02 -0.02 0.01 -0.04 1.68 1.64 1aj5B1 LYS 128 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 1aj5B1 LYS 128 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.94 1aj5B1 VAL 129 H 0.10 0.25 -0.33 -0.55 8.24 7.72 1aj5B1 VAL 129 HA -0.01 0.13 0.60 -0.75 4.13 4.11 1aj5B1 VAL 129 HB 0.24 0.05 0.11 -0.04 2.12 2.48 1aj5B1 VAL 129 HG13 0.33 -0.01 -0.10 -0.04 0.97 1.14 1aj5B1 VAL 129 HG23 0.10 0.03 0.01 -0.04 0.95 1.04 1aj5B1 VAL 130 H 0.13 0.59 0.09 -0.55 8.24 8.50 1aj5B1 VAL 130 HA -0.12 0.14 0.51 -0.75 4.13 3.90 1aj5B1 VAL 130 HB 0.02 -0.04 -0.01 -0.04 2.12 2.05 1aj5B1 VAL 130 HG13 0.51 0.02 -0.04 -0.04 0.97 1.43 1aj5B1 VAL 130 HG23 -0.07 0.05 -0.12 -0.04 0.95 0.76 1aj5B1 THR 131 H -0.08 0.59 -0.15 -0.55 8.28 8.10 1aj5B1 THR 131 HA -0.10 0.15 0.69 -0.75 4.39 4.38 1aj5B1 THR 131 HB -0.04 -0.01 0.06 -0.04 4.32 4.28 1aj5B1 THR 131 HG23 -0.05 -0.04 -0.17 -0.04 1.22 0.92 1aj5B1 ARG 132 H -0.20 0.22 -0.46 -0.55 8.46 7.47 1aj5B1 ARG 132 HA -0.03 0.08 0.57 -0.75 4.34 4.22 1aj5B1 ARG 132 HB2 -0.10 0.14 0.17 -0.04 1.90 2.06 1aj5B1 ARG 132 HB3 0.01 -0.08 0.24 -0.04 1.80 1.92 1aj5B1 ARG 132 HG2 -0.01 -0.07 0.03 -0.04 1.67 1.58 1aj5B1 ARG 132 HG3 -0.03 0.07 0.07 -0.04 1.67 1.74 1aj5B1 ARG 132 HD2 -0.01 0.08 0.10 -0.04 3.22 3.35 1aj5B1 ARG 132 HD3 0.00 -0.08 0.07 -0.04 3.22 3.17 1aj5B1 HIS 133 H -0.02 0.30 -1.07 -0.55 8.41 7.07 1aj5B1 HIS 133 HA 0.00 0.19 0.93 -0.75 4.63 5.00 1aj5B1 HIS 133 HB2 -0.05 0.17 0.12 -0.04 3.26 3.46 1aj5B1 HIS 133 HB3 -0.02 -0.15 0.06 -0.04 3.20 3.04 1aj5B1 HIS 133 HD2 0.04 0.24 -0.12 -0.04 6.97 7.09 1aj5B1 HIS 133 HE1 0.22 -0.13 -0.12 -0.04 7.75 7.68 1aj5B1 PRO 134 HA 0.02 0.15 0.44 -0.51 4.44 4.54 1aj5B1 PRO 134 HB2 0.01 0.02 0.02 -0.04 2.28 2.30 1aj5B1 PRO 134 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 1aj5B1 PRO 134 HG2 0.02 0.01 -0.00 -0.04 2.03 2.02 1aj5B1 PRO 134 HG3 0.03 0.03 0.04 -0.04 2.03 2.08 1aj5B1 PRO 134 HD2 0.09 0.14 0.19 -0.04 3.68 4.05 1aj5B1 PRO 134 HD3 0.06 0.15 -0.04 -0.04 3.65 3.78 1aj5B1 ASP 135 H 0.04 0.01 -0.51 -0.55 8.40 7.39 1aj5B1 ASP 135 HA -0.00 0.07 0.43 -0.75 4.63 4.37 1aj5B1 ASP 135 HB2 -0.03 -0.03 0.05 -0.04 2.71 2.66 1aj5B1 ASP 135 HB3 -0.04 0.01 -0.05 -0.04 2.70 2.57 1aj5B1 LEU 136 H 0.02 0.54 -0.25 -0.55 8.37 8.13 1aj5B1 LEU 136 HA 0.00 0.11 0.87 -0.75 4.35 4.58 1aj5B1 LEU 136 HB2 -0.07 -0.02 -0.06 -0.04 1.64 1.44 1aj5B1 LEU 136 HB3 -0.07 0.13 0.09 -0.04 1.64 1.75 1aj5B1 LEU 136 HG -0.44 -0.03 -0.39 -0.04 1.64 0.73 1aj5B1 LEU 136 HD13 -0.35 -0.03 -0.01 -0.04 0.93 0.50 1aj5B1 LEU 136 HD23 -0.93 0.03 -0.05 -0.04 0.89 -0.11 1aj5B1 LYS 137 H 0.03 0.10 0.11 -0.55 8.42 8.12 1aj5B1 LYS 137 HA -0.02 0.24 0.93 -0.75 4.32 4.71 1aj5B1 LYS 137 HB2 0.09 -0.22 0.19 -0.04 1.87 1.89 1aj5B1 LYS 137 HB3 0.04 0.01 0.02 -0.04 1.79 1.82 1aj5B1 LYS 137 HG2 0.04 -0.03 -0.07 -0.04 1.46 1.36 1aj5B1 LYS 137 HG3 0.04 0.39 0.02 -0.04 1.46 1.88 1aj5B1 LYS 137 HD2 0.01 -0.07 0.00 -0.04 1.69 1.60 1aj5B1 LYS 137 HD3 0.01 0.12 -0.17 -0.04 1.68 1.59 1aj5B1 LYS 137 HE2 0.01 0.07 -0.06 -0.04 2.99 2.97 1aj5B1 LYS 137 HE3 0.01 0.07 0.05 -0.04 2.99 3.09 1aj5B1 THR 138 H -0.06 0.49 0.20 -0.55 8.28 8.36 1aj5B1 THR 138 HA -0.01 0.02 0.47 -0.75 4.39 4.12 1aj5B1 THR 138 HB -0.18 0.12 0.01 -0.04 4.32 4.23 1aj5B1 THR 138 HG23 -0.32 0.03 -0.25 -0.04 1.22 0.65 1aj5B1 ASP 139 H 0.01 0.14 0.15 -0.55 8.40 8.15 1aj5B1 ASP 139 HA -0.01 0.24 0.77 -0.75 4.63 4.87 1aj5B1 ASP 139 HB2 0.02 -0.04 0.08 -0.04 2.71 2.73 1aj5B1 ASP 139 HB3 0.01 0.01 0.16 -0.04 2.70 2.84 1aj5B1 GLY 140 H -0.06 -0.06 -0.44 -0.55 8.43 7.32 1aj5B1 GLY 140 HA2 -0.24 0.05 0.13 -0.51 4.01 3.43 1aj5B1 GLY 140 HA3 -0.07 0.18 0.55 -0.51 4.01 4.16 1aj5B1 PHE 141 H 0.02 0.20 0.12 -0.55 8.34 8.13 1aj5B1 PHE 141 HA 0.06 0.08 0.84 -0.75 4.62 4.84 1aj5B1 PHE 141 HB2 0.08 0.02 0.02 -0.04 3.15 3.23 1aj5B1 PHE 141 HB3 0.05 -0.02 0.00 -0.04 3.06 3.05 1aj5B1 PHE 141 HD2 0.06 -0.01 -0.06 -0.04 7.28 7.23 1aj5B1 PHE 141 HE2 -0.08 0.04 -0.12 -0.04 7.38 7.18 1aj5B1 PHE 141 HZ 0.08 0.06 -0.11 -0.04 7.32 7.31 1aj5B1 GLY 142 H 0.18 0.07 0.14 -0.55 8.43 8.28 1aj5B1 GLY 142 HA2 0.09 0.26 0.58 -0.51 4.01 4.43 1aj5B1 GLY 142 HA3 0.08 0.02 0.34 -0.51 4.01 3.95 1aj5B1 ILE 143 H 0.05 0.24 0.16 -0.55 8.25 8.16 1aj5B1 ILE 143 HA 0.05 0.11 0.33 -0.75 4.18 3.91 1aj5B1 ILE 143 HB 0.04 0.08 0.13 -0.04 1.89 2.09 1aj5B1 ILE 143 HG12 0.02 0.08 -0.00 -0.04 1.49 1.54 1aj5B1 ILE 143 HG13 0.02 -0.01 -0.07 -0.04 1.21 1.11 1aj5B1 ILE 143 HG23 0.03 0.02 0.01 -0.04 0.93 0.94 1aj5B1 ILE 143 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.79 1aj5B1 ASP 144 H 0.04 0.10 -0.16 -0.55 8.40 7.83 1aj5B1 ASP 144 HA 0.01 0.13 0.39 -0.75 4.63 4.41 1aj5B1 ASP 144 HB2 0.02 -0.01 0.09 -0.04 2.71 2.76 1aj5B1 ASP 144 HB3 0.02 0.04 -0.02 -0.04 2.70 2.69 1aj5B1 THR 145 H 0.05 0.03 -0.28 -0.55 8.28 7.53 1aj5B1 THR 145 HA -0.01 0.12 0.36 -0.75 4.39 4.11 1aj5B1 THR 145 HB 0.10 0.08 0.11 -0.04 4.32 4.58 1aj5B1 THR 145 HG23 -0.13 0.01 -0.09 -0.04 1.22 0.98 1aj5B1 CYS 146 H 0.04 0.37 -0.35 -0.55 8.50 8.01 1aj5B1 CYS 146 HA -0.02 0.02 0.24 -0.75 4.58 4.06 1aj5B1 CYS 146 HB2 0.04 0.08 0.11 -0.04 2.97 3.16 1aj5B1 CYS 146 HB3 0.04 0.03 0.06 -0.04 2.97 3.05 1aj5B1 ARG 147 H 0.01 0.62 -0.05 -0.55 8.46 8.48 1aj5B1 ARG 147 HA -0.00 -0.07 0.43 -0.75 4.34 3.95 1aj5B1 ARG 147 HB2 -0.00 0.11 0.17 -0.04 1.90 2.13 1aj5B1 ARG 147 HB3 0.00 0.03 0.05 -0.04 1.80 1.85 1aj5B1 ARG 147 HG2 0.02 -0.15 0.06 -0.04 1.67 1.56 1aj5B1 ARG 147 HG3 0.02 0.27 0.07 -0.04 1.67 1.99 1aj5B1 ARG 147 HD2 0.01 0.03 -0.02 -0.04 3.22 3.20 1aj5B1 ARG 147 HD3 0.02 0.03 0.01 -0.04 3.22 3.25 1aj5B1 SER 148 H -0.03 0.53 -0.17 -0.55 8.46 8.23 1aj5B1 SER 148 HA -0.10 0.06 0.41 -0.75 4.49 4.10 1aj5B1 SER 148 HB2 -0.05 0.11 0.13 -0.04 3.95 4.10 1aj5B1 SER 148 HB3 -0.06 -0.07 0.03 -0.04 3.93 3.78 1aj5B1 MET 149 H -0.06 0.50 -0.17 -0.55 8.47 8.19 1aj5B1 MET 149 HA -0.05 0.01 0.34 -0.75 4.52 4.07 1aj5B1 MET 149 HB2 -0.03 0.11 0.10 -0.04 2.15 2.28 1aj5B1 MET 149 HB3 -0.03 -0.06 -0.04 -0.04 2.03 1.86 1aj5B1 MET 149 HG2 -0.12 -0.03 -0.03 -0.04 2.63 2.41 1aj5B1 MET 149 HG3 -0.12 0.27 0.02 -0.04 2.56 2.69 1aj5B1 MET 149 HE3 -0.75 -0.01 -0.13 -0.04 2.10 1.17 1aj5B1 VAL 150 H -0.02 0.48 -0.20 -0.55 8.24 7.95 1aj5B1 VAL 150 HA 0.03 -0.04 0.24 -0.75 4.13 3.61 1aj5B1 VAL 150 HB 0.00 0.12 0.11 -0.04 2.12 2.31 1aj5B1 VAL 150 HG13 0.06 -0.00 -0.34 -0.04 0.97 0.65 1aj5B1 VAL 150 HG23 0.03 -0.02 -0.13 -0.04 0.95 0.80 1aj5B1 ALA 151 H -0.14 0.63 -0.13 -0.55 8.40 8.21 1aj5B1 ALA 151 HA -0.60 -0.04 0.26 -0.75 4.34 3.21 1aj5B1 ALA 151 HB3 -0.62 -0.02 -0.09 -0.04 1.41 0.64 1aj5B1 VAL 152 H -0.16 0.70 -0.02 -0.55 8.24 8.21 1aj5B1 VAL 152 HA -0.13 0.18 0.40 -0.75 4.13 3.83 1aj5B1 VAL 152 HB -0.03 -0.03 0.02 -0.04 2.12 2.05 1aj5B1 VAL 152 HG13 -0.09 0.00 0.03 -0.04 0.97 0.87 1aj5B1 VAL 152 HG23 -0.02 0.05 -0.04 -0.04 0.95 0.90 1aj5B1 MET 153 H -0.03 0.40 -0.28 -0.55 8.47 8.01 1aj5B1 MET 153 HA 0.01 0.10 0.57 -0.75 4.52 4.45 1aj5B1 MET 153 HB2 0.04 0.14 0.05 -0.04 2.15 2.34 1aj5B1 MET 153 HB3 0.05 -0.19 0.07 -0.04 2.03 1.93 1aj5B1 MET 153 HG2 0.04 0.07 0.02 -0.04 2.63 2.72 1aj5B1 MET 153 HG3 0.07 -0.10 -0.03 -0.04 2.56 2.46 1aj5B1 MET 153 HE3 0.02 0.00 0.10 -0.04 2.10 2.18 1aj5B1 ASP 154 H -0.02 0.41 -0.34 -0.55 8.40 7.91 1aj5B1 ASP 154 HA 0.08 -0.09 0.49 -0.75 4.63 4.35 1aj5B1 ASP 154 HB2 0.09 0.24 0.04 -0.04 2.71 3.05 1aj5B1 ASP 154 HB3 0.22 0.20 0.21 -0.04 2.70 3.29 1aj5B1 SER 155 H 0.04 0.31 0.41 -0.55 8.46 8.68 1aj5B1 SER 155 HA 0.03 0.14 0.24 -0.75 4.49 4.15 1aj5B1 SER 155 HB2 0.03 -0.15 0.19 -0.04 3.95 3.98 1aj5B1 SER 155 HB3 0.01 0.03 0.05 -0.04 3.93 3.98 1aj5B1 ASP 156 H 0.05 0.03 -0.03 -0.55 8.40 7.90 1aj5B1 ASP 156 HA 0.03 0.22 0.67 -0.75 4.63 4.80 1aj5B1 ASP 156 HB2 0.02 0.05 0.14 -0.04 2.71 2.88 1aj5B1 ASP 156 HB3 0.02 0.02 0.06 -0.04 2.70 2.75 1aj5B1 THR 157 H 0.09 0.53 -0.57 -0.55 8.28 7.77 1aj5B1 THR 157 HA 0.13 0.00 0.32 -0.75 4.39 4.09 1aj5B1 THR 157 HB -0.17 -0.06 0.12 -0.04 4.32 4.18 1aj5B1 THR 157 HG23 0.08 0.05 0.03 -0.04 1.22 1.34 1aj5B1 THR 158 H 0.07 0.04 -0.11 -0.55 8.28 7.74 1aj5B1 THR 158 HA 0.01 0.28 0.80 -0.75 4.39 4.73 1aj5B1 THR 158 HB 0.03 0.01 0.07 -0.04 4.32 4.39 1aj5B1 THR 158 HG23 0.03 0.01 -0.15 -0.04 1.22 1.07 1aj5B1 GLY 159 H 0.10 0.08 -0.09 -0.55 8.43 7.97 1aj5B1 GLY 159 HA2 0.14 0.03 0.24 -0.51 4.01 3.92 1aj5B1 GLY 159 HA3 0.04 0.16 0.56 -0.51 4.01 4.26 1aj5B1 LYS 160 H 0.08 0.02 -0.35 -0.55 8.42 7.61 1aj5B1 LYS 160 HA 0.05 0.16 0.79 -0.75 4.32 4.57 1aj5B1 LYS 160 HB2 0.04 -0.01 -0.25 -0.04 1.87 1.61 1aj5B1 LYS 160 HB3 0.02 0.01 -0.21 -0.04 1.79 1.58 1aj5B1 LYS 160 HG2 0.02 0.14 -0.33 -0.04 1.46 1.25 1aj5B1 LYS 160 HG3 0.02 0.08 -0.41 -0.04 1.46 1.11 1aj5B1 LYS 160 HD2 -0.03 -0.14 -0.62 -0.04 1.69 0.86 1aj5B1 LYS 160 HD3 -0.01 -0.04 -0.19 -0.04 1.68 1.40 1aj5B1 LYS 160 HE2 0.00 -0.03 -0.29 -0.04 2.99 2.63 1aj5B1 LYS 160 HE3 -0.03 0.07 -0.17 -0.04 2.99 2.82 1aj5B1 LEU 161 H 0.06 0.69 0.25 -0.55 8.37 8.82 1aj5B1 LEU 161 HA 0.13 0.14 0.83 -0.75 4.35 4.69 1aj5B1 LEU 161 HB2 0.12 0.01 -0.02 -0.04 1.64 1.70 1aj5B1 LEU 161 HB3 0.16 -0.07 0.12 -0.04 1.64 1.80 1aj5B1 LEU 161 HG 0.36 0.16 -0.20 -0.04 1.64 1.92 1aj5B1 LEU 161 HD13 0.13 0.01 -0.15 -0.04 0.93 0.88 1aj5B1 LEU 161 HD23 0.35 -0.02 -0.12 -0.04 0.89 1.06 1aj5B1 GLY 162 H 0.15 0.12 0.18 -0.55 8.43 8.34 1aj5B1 GLY 162 HA2 0.26 0.46 0.75 -0.51 4.01 4.96 1aj5B1 GLY 162 HA3 0.16 -0.01 0.41 -0.51 4.01 4.05 1aj5B1 PHE 163 H 0.29 0.43 0.30 -0.55 8.34 8.81 1aj5B1 PHE 163 HA -0.55 0.08 0.41 -0.75 4.62 3.81 1aj5B1 PHE 163 HB2 -0.30 0.09 0.10 -0.04 3.15 3.01 1aj5B1 PHE 163 HB3 -0.10 0.01 0.14 -0.04 3.06 3.07 1aj5B1 PHE 163 HD2 -0.92 0.02 -0.07 -0.04 7.28 6.26 1aj5B1 PHE 163 HE2 -0.10 -0.01 -0.17 -0.04 7.38 7.06 1aj5B1 PHE 163 HZ 0.02 0.10 -0.05 -0.04 7.32 7.35 1aj5B1 GLU 164 H 0.06 0.19 0.03 -0.55 8.60 8.33 1aj5B1 GLU 164 HA -0.23 0.10 0.46 -0.75 4.29 3.86 1aj5B1 GLU 164 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 1aj5B1 GLU 164 HB3 -0.03 0.07 -0.03 -0.04 1.99 1.96 1aj5B1 GLU 164 HG2 0.05 -0.03 0.07 -0.04 2.34 2.39 1aj5B1 GLU 164 HG3 0.02 0.07 0.04 -0.04 2.34 2.43 1aj5B1 GLU 165 H 0.04 0.08 -0.41 -0.55 8.60 7.76 1aj5B1 GLU 165 HA 0.01 0.12 0.51 -0.75 4.29 4.17 1aj5B1 GLU 165 HB2 0.11 0.07 0.06 -0.04 2.09 2.29 1aj5B1 GLU 165 HB3 0.05 0.12 0.11 -0.04 1.99 2.23 1aj5B1 GLU 165 HG2 0.01 0.08 0.07 -0.04 2.34 2.46 1aj5B1 GLU 165 HG3 0.05 -0.16 0.05 -0.04 2.34 2.24 1aj5B1 PHE 166 H 0.14 0.41 -0.17 -0.55 8.34 8.16 1aj5B1 PHE 166 HA 0.04 0.01 0.36 -0.75 4.62 4.27 1aj5B1 PHE 166 HB2 0.23 0.04 0.00 -0.04 3.15 3.38 1aj5B1 PHE 166 HB3 -0.28 0.13 0.16 -0.04 3.06 3.02 1aj5B1 PHE 166 HD2 -0.13 0.03 -0.15 -0.04 7.28 6.98 1aj5B1 PHE 166 HE2 -0.41 -0.01 -0.10 -0.04 7.38 6.81 1aj5B1 PHE 166 HZ -1.89 0.03 -0.10 -0.04 7.32 5.32 1aj5B1 LYS 167 H -0.21 0.46 -0.34 -0.55 8.42 7.77 1aj5B1 LYS 167 HA -0.22 -0.01 0.42 -0.75 4.32 3.76 1aj5B1 LYS 167 HB2 -0.25 0.16 0.15 -0.04 1.87 1.89 1aj5B1 LYS 167 HB3 -0.14 -0.02 -0.00 -0.04 1.79 1.59 1aj5B1 LYS 167 HG2 -0.31 -0.08 -0.00 -0.04 1.46 1.02 1aj5B1 LYS 167 HG3 -1.20 0.17 -0.01 -0.04 1.46 0.37 1aj5B1 LYS 167 HD2 -0.13 -0.01 -0.01 -0.04 1.69 1.50 1aj5B1 LYS 167 HD3 -0.28 -0.05 -0.05 -0.04 1.68 1.26 1aj5B1 LYS 167 HE2 -0.57 -0.04 -0.12 -0.04 2.99 2.21 1aj5B1 LYS 167 HE3 -0.23 0.05 0.02 -0.04 2.99 2.79 1aj5B1 TYR 168 H 0.01 0.35 -0.22 -0.55 8.29 7.89 1aj5B1 TYR 168 HA -0.15 0.05 0.48 -0.75 4.56 4.19 1aj5B1 TYR 168 HB2 -0.09 0.02 0.14 -0.04 3.06 3.09 1aj5B1 TYR 168 HB3 -0.09 0.13 0.21 -0.04 2.98 3.19 1aj5B1 TYR 168 HD2 -0.07 -0.00 -0.04 -0.04 7.15 7.00 1aj5B1 TYR 168 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.77 1aj5B1 LEU 169 H -0.02 0.56 -0.05 -0.55 8.37 8.32 1aj5B1 LEU 169 HA -0.26 0.04 0.39 -0.75 4.35 3.77 1aj5B1 LEU 169 HB2 -0.00 0.05 0.08 -0.04 1.64 1.72 1aj5B1 LEU 169 HB3 -0.16 0.07 0.16 -0.04 1.64 1.67 1aj5B1 LEU 169 HG -0.15 -0.03 -0.38 -0.04 1.64 1.04 1aj5B1 LEU 169 HD13 -0.08 -0.00 -0.01 -0.04 0.93 0.80 1aj5B1 LEU 169 HD23 -0.00 -0.00 -0.09 -0.04 0.89 0.75 1aj5B1 TRP 170 H -0.37 0.76 -0.11 -0.55 7.97 7.70 1aj5B1 TRP 170 HA -0.38 -0.02 0.43 -0.75 4.62 3.90 1aj5B1 TRP 170 HB2 -1.21 -0.00 0.05 -0.04 3.23 2.03 1aj5B1 TRP 170 HB3 -0.61 0.08 0.09 -0.04 3.23 2.75 1aj5B1 TRP 170 HD1 -0.00 0.01 -0.15 -0.04 7.22 7.04 1aj5B1 TRP 170 HE1 0.20 -0.03 -0.06 -0.04 10.20 10.27 1aj5B1 TRP 170 HE3 -0.14 -0.01 -0.02 -0.04 7.59 7.38 1aj5B1 TRP 170 HZ2 0.25 0.03 -0.04 -0.04 7.44 7.63 1aj5B1 TRP 170 HZ3 0.22 -0.00 -0.04 -0.04 7.13 7.27 1aj5B1 TRP 170 HH2 0.27 0.05 -0.10 -0.04 7.19 7.37 1aj5B1 ASN 171 H -0.28 0.49 -0.33 -0.55 8.53 7.86 1aj5B1 ASN 171 HA -0.41 -0.04 0.39 -0.75 4.76 3.96 1aj5B1 ASN 171 HB2 -0.19 0.21 0.23 -0.04 2.88 3.09 1aj5B1 ASN 171 HB3 -0.39 0.11 0.18 -0.04 2.79 2.64 1aj5B1 ASN 171 HD21 -0.11 -0.01 0.03 -0.04 7.03 6.90 1aj5B1 ASN 171 HD22 -0.11 -0.05 0.06 -0.04 7.74 7.60 1aj5B1 ASN 172 H -0.69 0.54 -0.17 -0.55 8.53 7.66 1aj5B1 ASN 172 HA -1.15 0.04 0.39 -0.75 4.76 3.28 1aj5B1 ASN 172 HB2 -0.94 0.13 0.20 -0.04 2.88 2.22 1aj5B1 ASN 172 HB3 -2.80 -0.06 -0.02 -0.04 2.79 -0.13 1aj5B1 ASN 172 HD21 -1.16 -0.03 -0.04 -0.04 7.03 5.75 1aj5B1 ASN 172 HD22 -0.70 -0.05 -0.05 -0.04 7.74 6.90 1aj5B1 ILE 173 H -0.63 0.66 -0.04 -0.55 8.25 7.69 1aj5B1 ILE 173 HA -0.13 -0.04 0.32 -0.75 4.18 3.58 1aj5B1 ILE 173 HB -0.54 0.06 0.14 -0.04 1.89 1.51 1aj5B1 ILE 173 HG12 -0.07 -0.08 -0.02 -0.04 1.49 1.28 1aj5B1 ILE 173 HG13 -0.25 0.34 0.08 -0.04 1.21 1.33 1aj5B1 ILE 173 HG23 0.12 -0.02 -0.18 -0.04 0.93 0.81 1aj5B1 ILE 173 HD13 -0.02 -0.04 -0.12 -0.04 0.88 0.66 1aj5B1 LYS 174 H -1.01 0.77 -0.13 -0.55 8.42 7.50 1aj5B1 LYS 174 HA -0.47 -0.02 0.39 -0.75 4.32 3.47 1aj5B1 LYS 174 HB2 -1.31 0.09 0.13 -0.04 1.87 0.74 1aj5B1 LYS 174 HB3 -0.50 0.10 0.14 -0.04 1.79 1.49 1aj5B1 LYS 174 HG2 -0.08 -0.05 0.01 -0.04 1.46 1.29 1aj5B1 LYS 174 HG3 -0.14 -0.00 -0.03 -0.04 1.46 1.25 1aj5B1 LYS 174 HD2 -0.13 -0.01 0.05 -0.04 1.69 1.56 1aj5B1 LYS 174 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.63 1aj5B1 LYS 174 HE2 0.27 -0.04 -0.01 -0.04 2.99 3.16 1aj5B1 LYS 174 HE3 0.08 0.01 -0.01 -0.04 2.99 3.03 1aj5B1 LYS 175 H -0.47 0.51 -0.19 -0.55 8.42 7.72 1aj5B1 LYS 175 HA -0.11 -0.01 0.36 -0.75 4.32 3.80 1aj5B1 LYS 175 HB2 -0.29 -0.02 0.12 -0.04 1.87 1.64 1aj5B1 LYS 175 HB3 -0.63 0.17 0.28 -0.04 1.79 1.57 1aj5B1 LYS 175 HG2 0.04 -0.02 -0.42 -0.04 1.46 1.02 1aj5B1 LYS 175 HG3 -0.04 -0.05 -0.05 -0.04 1.46 1.28 1aj5B1 LYS 175 HD2 -0.20 -0.04 0.00 -0.04 1.69 1.40 1aj5B1 LYS 175 HD3 -0.42 -0.00 0.04 -0.04 1.68 1.26 1aj5B1 LYS 175 HE2 0.24 -0.04 0.00 -0.04 2.99 3.16 1aj5B1 LYS 175 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.91 1aj5B1 TRP 176 H -0.28 0.76 0.12 -0.55 7.97 8.01 1aj5B1 TRP 176 HA 0.13 0.02 0.47 -0.75 4.62 4.49 1aj5B1 TRP 176 HB2 -0.06 0.05 0.04 -0.04 3.23 3.22 1aj5B1 TRP 176 HB3 -0.03 -0.09 0.00 -0.04 3.23 3.07 1aj5B1 TRP 176 HD1 -0.03 -0.03 0.01 -0.04 7.22 7.12 1aj5B1 TRP 176 HE1 -0.11 0.30 0.12 -0.04 10.20 10.46 1aj5B1 TRP 176 HE3 -0.22 -0.05 -0.13 -0.04 7.59 7.15 1aj5B1 TRP 176 HZ2 0.08 0.05 -0.01 -0.04 7.44 7.52 1aj5B1 TRP 176 HZ3 -0.19 -0.04 -0.14 -0.04 7.13 6.72 1aj5B1 TRP 176 HH2 -0.04 0.03 -0.16 -0.04 7.19 6.98 1aj5B1 GLN 177 H 0.20 0.59 -0.43 -0.55 8.47 8.28 1aj5B1 GLN 177 HA 0.69 -0.07 0.40 -0.75 4.36 4.63 1aj5B1 GLN 177 HB2 0.33 0.04 0.08 -0.04 2.15 2.56 1aj5B1 GLN 177 HB3 0.10 0.30 0.16 -0.04 2.02 2.54 1aj5B1 GLN 177 HG2 0.10 -0.00 -0.18 -0.04 2.40 2.28 1aj5B1 GLN 177 HG3 0.07 -0.10 0.01 -0.04 2.39 2.33 1aj5B1 GLN 177 HE21 0.58 0.03 -0.06 -0.04 6.97 7.48 1aj5B1 GLN 177 HE22 0.23 -0.00 -0.03 -0.04 7.69 7.84 1aj5B1 GLY 178 H 0.13 0.46 -0.17 -0.55 8.43 8.30 1aj5B1 GLY 178 HA2 0.07 0.02 0.42 -0.51 4.01 4.02 1aj5B1 GLY 178 HA3 0.07 0.09 0.32 -0.51 4.01 3.98 1aj5B1 ILE 179 H 0.26 0.41 -0.12 -0.55 8.25 8.24 1aj5B1 ILE 179 HA 0.22 0.03 0.39 -0.75 4.18 4.06 1aj5B1 ILE 179 HB 0.46 0.11 0.15 -0.04 1.89 2.57 1aj5B1 ILE 179 HG12 0.24 -0.03 -0.05 -0.04 1.49 1.60 1aj5B1 ILE 179 HG13 0.24 0.16 0.03 -0.04 1.21 1.60 1aj5B1 ILE 179 HG23 0.40 0.01 -0.04 -0.04 0.93 1.26 1aj5B1 ILE 179 HD13 0.34 0.01 -0.21 -0.04 0.88 0.98 1aj5B1 TYR 180 H 0.43 0.57 -0.22 -0.55 8.29 8.52 1aj5B1 TYR 180 HA -0.11 -0.03 0.35 -0.75 4.56 4.02 1aj5B1 TYR 180 HB2 0.26 0.05 0.07 -0.04 3.06 3.39 1aj5B1 TYR 180 HB3 0.31 0.15 0.13 -0.04 2.98 3.52 1aj5B1 TYR 180 HD2 -0.26 0.07 -0.21 -0.04 7.15 6.71 1aj5B1 TYR 180 HE2 0.00 0.04 -0.16 -0.04 6.85 6.69 1aj5B1 LYS 181 H 0.23 0.60 -0.04 -0.55 8.42 8.66 1aj5B1 LYS 181 HA 0.05 -0.00 0.49 -0.75 4.32 4.11 1aj5B1 LYS 181 HB2 0.04 0.08 0.10 -0.04 1.87 2.04 1aj5B1 LYS 181 HB3 0.01 0.04 0.03 -0.04 1.79 1.82 1aj5B1 LYS 181 HG2 0.05 -0.03 -0.01 -0.04 1.46 1.43 1aj5B1 LYS 181 HG3 0.12 0.16 0.11 -0.04 1.46 1.81 1aj5B1 LYS 181 HD2 -0.02 -0.01 -0.10 -0.04 1.69 1.52 1aj5B1 LYS 181 HD3 -0.02 -0.07 -0.12 -0.04 1.68 1.44 1aj5B1 LYS 181 HE2 0.07 0.12 -0.30 -0.04 2.99 2.84 1aj5B1 LYS 181 HE3 0.02 0.04 0.02 -0.04 2.99 3.02 1aj5B1 ARG 182 H -0.01 0.41 -0.44 -0.55 8.46 7.86 1aj5B1 ARG 182 HA -0.16 0.03 0.38 -0.75 4.34 3.83 1aj5B1 ARG 182 HB2 -0.11 0.08 0.11 -0.04 1.90 1.94 1aj5B1 ARG 182 HB3 -0.24 0.18 0.15 -0.04 1.80 1.85 1aj5B1 ARG 182 HG2 -0.62 -0.04 -0.16 -0.04 1.67 0.81 1aj5B1 ARG 182 HG3 -0.25 -0.04 0.03 -0.04 1.67 1.37 1aj5B1 ARG 182 HD2 -0.15 0.00 -0.02 -0.04 3.22 3.00 1aj5B1 ARG 182 HD3 -0.69 -0.01 -0.05 -0.04 3.22 2.43 1aj5B1 PHE 183 H -0.05 0.43 -0.10 -0.55 8.34 8.06 1aj5B1 PHE 183 HA -0.11 0.11 0.83 -0.75 4.62 4.70 1aj5B1 PHE 183 HB2 -0.30 0.07 0.11 -0.04 3.15 3.00 1aj5B1 PHE 183 HB3 -0.17 -0.18 0.11 -0.04 3.06 2.78 1aj5B1 PHE 183 HD2 -0.06 0.17 0.08 -0.04 7.28 7.42 1aj5B1 PHE 183 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.33 1aj5B1 PHE 183 HZ 0.02 0.02 -0.15 -0.04 7.32 7.16 1aj5B1 ASP 184 H -0.28 0.69 -0.15 -0.55 8.40 8.12 1aj5B1 ASP 184 HA -0.14 0.08 0.73 -0.75 4.63 4.54 1aj5B1 ASP 184 HB2 -0.70 -0.01 0.00 -0.04 2.71 1.96 1aj5B1 ASP 184 HB3 -0.18 0.13 0.23 -0.04 2.70 2.84 1aj5B1 THR 185 H -0.07 0.41 -0.45 -0.55 8.28 7.62 1aj5B1 THR 185 HA -0.07 0.23 0.35 -0.75 4.39 4.15 1aj5B1 THR 185 HB -0.04 -0.12 0.10 -0.04 4.32 4.22 1aj5B1 THR 185 HG23 -0.05 0.00 0.01 -0.04 1.22 1.14 1aj5B1 ASP 186 H -0.02 0.06 -0.04 -0.55 8.40 7.85 1aj5B1 ASP 186 HA -0.01 0.19 0.56 -0.75 4.63 4.62 1aj5B1 ASP 186 HB2 -0.00 0.04 0.16 -0.04 2.71 2.87 1aj5B1 ASP 186 HB3 -0.01 0.01 0.09 -0.04 2.70 2.76 1aj5B1 ARG 187 H -0.02 0.38 -0.89 -0.55 8.46 7.37 1aj5B1 ARG 187 HA 0.02 0.08 0.32 -0.75 4.34 4.00 1aj5B1 ARG 187 HB2 0.01 0.09 -0.10 -0.04 1.90 1.85 1aj5B1 ARG 187 HB3 0.01 -0.03 0.18 -0.04 1.80 1.92 1aj5B1 ARG 187 HG2 -0.01 0.16 -0.08 -0.04 1.67 1.70 1aj5B1 ARG 187 HG3 -0.00 -0.05 -0.01 -0.04 1.67 1.57 1aj5B1 ARG 187 HD2 0.01 -0.03 0.07 -0.04 3.22 3.23 1aj5B1 ARG 187 HD3 -0.00 0.16 0.18 -0.04 3.22 3.52 1aj5B1 SER 188 H 0.02 0.02 -0.33 -0.55 8.46 7.61 1aj5B1 SER 188 HA 0.03 0.21 0.43 -0.75 4.49 4.40 1aj5B1 SER 188 HB2 0.03 0.00 0.08 -0.04 3.95 4.02 1aj5B1 SER 188 HB3 0.02 0.05 -0.01 -0.04 3.93 3.95 1aj5B1 GLY 189 H 0.09 0.08 -0.43 -0.55 8.43 7.62 1aj5B1 GLY 189 HA2 0.16 0.08 0.32 -0.51 4.01 4.06 1aj5B1 GLY 189 HA3 0.09 0.11 0.50 -0.51 4.01 4.20 1aj5B1 THR 190 H 0.11 0.16 -0.09 -0.55 8.28 7.91 1aj5B1 THR 190 HA 0.24 0.15 0.53 -0.75 4.39 4.56 1aj5B1 THR 190 HB 0.08 0.03 -0.12 -0.04 4.32 4.27 1aj5B1 THR 190 HG23 0.10 0.01 -0.28 -0.04 1.22 1.00 1aj5B1 ILE 191 H 0.10 0.61 0.32 -0.55 8.25 8.73 1aj5B1 ILE 191 HA -0.08 0.18 0.76 -0.75 4.18 4.29 1aj5B1 ILE 191 HB -0.04 -0.01 0.09 -0.04 1.89 1.89 1aj5B1 ILE 191 HG12 -0.49 0.06 -0.16 -0.04 1.49 0.85 1aj5B1 ILE 191 HG13 -0.45 -0.04 -0.16 -0.04 1.21 0.52 1aj5B1 ILE 191 HG23 -0.09 0.06 -0.06 -0.04 0.93 0.80 1aj5B1 ILE 191 HD13 -0.66 -0.00 -0.08 -0.04 0.88 0.10 1aj5B1 GLY 192 H 0.01 0.14 0.15 -0.55 8.43 8.18 1aj5B1 GLY 192 HA2 0.04 0.27 0.90 -0.51 4.01 4.71 1aj5B1 GLY 192 HA3 0.03 0.03 0.37 -0.51 4.01 3.92 1aj5B1 SER 193 H 0.03 0.25 0.18 -0.55 8.46 8.37 1aj5B1 SER 193 HA 0.05 0.12 0.42 -0.75 4.49 4.33 1aj5B1 SER 193 HB2 0.03 0.00 -0.02 -0.04 3.95 3.92 1aj5B1 SER 193 HB3 0.03 0.05 0.11 -0.04 3.93 4.08 1aj5B1 ASN 194 H 0.03 0.04 -0.19 -0.55 8.53 7.87 1aj5B1 ASN 194 HA 0.02 0.15 0.57 -0.75 4.76 4.75 1aj5B1 ASN 194 HB2 0.03 -0.06 0.08 -0.04 2.88 2.89 1aj5B1 ASN 194 HB3 0.03 0.06 0.03 -0.04 2.79 2.87 1aj5B1 ASN 194 HD21 0.02 0.03 0.02 -0.04 7.03 7.05 1aj5B1 ASN 194 HD22 0.02 0.00 0.03 -0.04 7.74 7.75 1aj5B1 GLU 195 H 0.03 0.17 -0.24 -0.55 8.60 8.01 1aj5B1 GLU 195 HA 0.05 0.19 0.83 -0.75 4.29 4.60 1aj5B1 GLU 195 HB2 0.02 -0.06 0.18 -0.04 2.09 2.19 1aj5B1 GLU 195 HB3 0.14 0.02 0.14 -0.04 1.99 2.25 1aj5B1 GLU 195 HG2 0.14 0.23 0.18 -0.04 2.34 2.85 1aj5B1 GLU 195 HG3 0.16 0.06 -0.00 -0.04 2.34 2.51 1aj5B1 LEU 196 H 0.03 0.41 -0.01 -0.55 8.37 8.25 1aj5B1 LEU 196 HA 0.09 -0.02 0.25 -0.75 4.35 3.91 1aj5B1 LEU 196 HB2 0.14 0.10 0.07 -0.04 1.64 1.91 1aj5B1 LEU 196 HB3 0.24 -0.02 -0.05 -0.04 1.64 1.77 1aj5B1 LEU 196 HG 0.07 0.09 -0.13 -0.04 1.64 1.63 1aj5B1 LEU 196 HD13 0.08 -0.03 -0.17 -0.04 0.93 0.77 1aj5B1 LEU 196 HD23 0.32 -0.02 -0.07 -0.04 0.89 1.08 1aj5B1 PRO 197 HA -0.31 0.06 0.43 -0.51 4.44 4.11 1aj5B1 PRO 197 HB2 -0.12 0.03 0.03 -0.04 2.28 2.18 1aj5B1 PRO 197 HB3 -0.32 0.02 0.06 -0.04 2.02 1.73 1aj5B1 PRO 197 HG2 -0.07 0.07 0.05 -0.04 2.03 2.03 1aj5B1 PRO 197 HG3 -0.17 0.01 0.04 -0.04 2.03 1.86 1aj5B1 PRO 197 HD2 -0.02 0.16 -0.42 -0.04 3.68 3.36 1aj5B1 PRO 197 HD3 0.06 0.27 0.03 -0.04 3.65 3.97 1aj5B1 GLY 198 H -0.10 0.26 -0.18 -0.55 8.43 7.86 1aj5B1 GLY 198 HA2 -0.02 0.02 0.40 -0.51 4.01 3.91 1aj5B1 GLY 198 HA3 -0.06 0.09 0.33 -0.51 4.01 3.85 1aj5B1 ALA 199 H -0.53 0.56 -0.13 -0.55 8.40 7.75 1aj5B1 ALA 199 HA -0.72 0.03 0.34 -0.75 4.34 3.23 1aj5B1 ALA 199 HB3 -0.43 0.01 -0.01 -0.04 1.41 0.94 1aj5B1 PHE 200 H 0.38 0.56 -0.15 -0.55 8.34 8.58 1aj5B1 PHE 200 HA 0.09 -0.01 0.45 -0.75 4.62 4.40 1aj5B1 PHE 200 HB2 0.07 0.11 0.15 -0.04 3.15 3.44 1aj5B1 PHE 200 HB3 0.12 0.01 0.00 -0.04 3.06 3.15 1aj5B1 PHE 200 HD2 0.05 0.22 0.03 -0.04 7.28 7.54 1aj5B1 PHE 200 HE2 -0.06 -0.04 -0.09 -0.04 7.38 7.15 1aj5B1 PHE 200 HZ -0.10 -0.00 -0.10 -0.04 7.32 7.08 1aj5B1 GLU 201 H 0.11 0.52 -0.11 -0.55 8.60 8.58 1aj5B1 GLU 201 HA 0.09 0.08 0.34 -0.75 4.29 4.05 1aj5B1 GLU 201 HB2 0.04 0.13 0.26 -0.04 2.09 2.48 1aj5B1 GLU 201 HB3 0.05 -0.05 0.02 -0.04 1.99 1.97 1aj5B1 GLU 201 HG2 0.02 -0.06 0.03 -0.04 2.34 2.29 1aj5B1 GLU 201 HG3 -0.01 0.11 0.10 -0.04 2.34 2.50 1aj5B1 ALA 202 H 0.08 0.68 -0.06 -0.55 8.40 8.56 1aj5B1 ALA 202 HA 0.09 -0.00 0.28 -0.75 4.34 3.96 1aj5B1 ALA 202 HB3 0.22 0.00 0.08 -0.04 1.41 1.67 1aj5B1 ALA 203 H 0.09 0.48 -0.20 -0.55 8.40 8.22 1aj5B1 ALA 203 HA 0.26 -0.02 0.40 -0.75 4.34 4.22 1aj5B1 ALA 203 HB3 -0.18 -0.02 0.11 -0.04 1.41 1.28 1aj5B1 GLY 204 H -0.01 0.49 -0.64 -0.55 8.43 7.72 1aj5B1 GLY 204 HA2 -0.13 0.02 0.23 -0.51 4.01 3.62 1aj5B1 GLY 204 HA3 -0.34 0.09 0.76 -0.51 4.01 4.01 1aj5B1 PHE 205 H 0.06 0.53 0.02 -0.55 8.34 8.40 1aj5B1 PHE 205 HA 0.02 0.15 0.95 -0.75 4.62 4.98 1aj5B1 PHE 205 HB2 0.15 -0.02 0.00 -0.04 3.15 3.24 1aj5B1 PHE 205 HB3 0.17 -0.05 -0.13 -0.04 3.06 3.01 1aj5B1 PHE 205 HD2 -0.07 -0.00 -0.12 -0.04 7.28 7.05 1aj5B1 PHE 205 HE2 -0.20 -0.02 -0.09 -0.04 7.38 7.03 1aj5B1 PHE 205 HZ 0.17 -0.02 -0.01 -0.04 7.32 7.42 1aj5B1 HIS 206 H 0.21 0.23 0.08 -0.55 8.41 8.39 1aj5B1 HIS 206 HA 0.05 0.12 0.71 -0.75 4.63 4.76 1aj5B1 HIS 206 HB2 0.00 0.05 0.01 -0.04 3.26 3.28 1aj5B1 HIS 206 HB3 -0.01 0.03 0.16 -0.04 3.20 3.34 1aj5B1 HIS 206 HD2 -0.00 0.01 -0.06 -0.04 6.97 6.88 1aj5B1 HIS 206 HE1 0.02 -0.03 -0.04 -0.04 7.75 7.65 1aj5B1 LEU 207 H -0.05 0.26 0.01 -0.55 8.37 8.05 1aj5B1 LEU 207 HA -0.05 0.15 0.90 -0.75 4.35 4.60 1aj5B1 LEU 207 HB2 0.07 0.03 0.00 -0.04 1.64 1.70 1aj5B1 LEU 207 HB3 0.04 -0.09 -0.00 -0.04 1.64 1.55 1aj5B1 LEU 207 HG 0.20 -0.02 -0.38 -0.04 1.64 1.40 1aj5B1 LEU 207 HD13 0.07 0.01 -0.12 -0.04 0.93 0.84 1aj5B1 LEU 207 HD23 0.14 0.02 -0.13 -0.04 0.89 0.87 1aj5B1 ASN 208 H -0.06 0.11 0.14 -0.55 8.53 8.17 1aj5B1 ASN 208 HA -0.10 0.17 0.48 -0.75 4.76 4.55 1aj5B1 ASN 208 HB2 0.01 -0.08 0.10 -0.04 2.88 2.87 1aj5B1 ASN 208 HB3 0.01 -0.10 0.11 -0.04 2.79 2.77 1aj5B1 ASN 208 HD21 0.03 0.09 0.04 -0.04 7.03 7.15 1aj5B1 ASN 208 HD22 0.02 -0.05 0.05 -0.04 7.74 7.72 1aj5B1 GLN 209 H -0.00 0.17 0.16 -0.55 8.47 8.26 1aj5B1 GLN 209 HA 0.04 0.16 0.29 -0.75 4.36 4.09 1aj5B1 GLN 209 HB2 0.03 -0.04 0.14 -0.04 2.15 2.24 1aj5B1 GLN 209 HB3 0.04 0.05 0.01 -0.04 2.02 2.09 1aj5B1 GLN 209 HG2 -0.02 0.06 0.05 -0.04 2.40 2.45 1aj5B1 GLN 209 HG3 -0.02 -0.02 0.11 -0.04 2.39 2.42 1aj5B1 GLN 209 HE21 -0.00 0.02 0.01 -0.04 6.97 6.96 1aj5B1 GLN 209 HE22 -0.01 0.01 0.01 -0.04 7.69 7.67 1aj5B1 HIS 210 H 0.13 0.08 -0.06 -0.55 8.41 8.01 1aj5B1 HIS 210 HA -0.00 0.16 0.54 -0.75 4.63 4.58 1aj5B1 HIS 210 HB2 -0.00 0.02 0.08 -0.04 3.26 3.31 1aj5B1 HIS 210 HB3 -0.01 -0.00 0.02 -0.04 3.20 3.17 1aj5B1 HIS 210 HD2 -0.01 0.01 0.02 -0.04 6.97 6.94 1aj5B1 HIS 210 HE1 -0.01 0.04 -0.03 -0.04 7.75 7.70 1aj5B1 ILE 211 H 0.04 0.05 -0.15 -0.55 8.25 7.64 1aj5B1 ILE 211 HA -0.12 0.10 0.38 -0.75 4.18 3.78 1aj5B1 ILE 211 HB -0.01 -0.04 0.08 -0.04 1.89 1.88 1aj5B1 ILE 211 HG12 0.01 -0.10 0.06 -0.04 1.49 1.42 1aj5B1 ILE 211 HG13 -0.00 0.02 0.05 -0.04 1.21 1.24 1aj5B1 ILE 211 HG23 -0.06 0.03 -0.11 -0.04 0.93 0.74 1aj5B1 ILE 211 HD13 -0.03 0.03 0.01 -0.04 0.88 0.84 1aj5B1 TYR 212 H 0.06 0.47 -0.31 -0.55 8.29 7.95 1aj5B1 TYR 212 HA -0.20 0.01 0.22 -0.75 4.56 3.84 1aj5B1 TYR 212 HB2 -0.15 -0.00 -0.07 -0.04 3.06 2.80 1aj5B1 TYR 212 HB3 -0.11 0.11 0.02 -0.04 2.98 2.95 1aj5B1 TYR 212 HD2 -0.27 0.02 -0.10 -0.04 7.15 6.76 1aj5B1 TYR 212 HE2 -0.57 0.03 -0.11 -0.04 6.85 6.16 1aj5B1 SER 213 H -0.02 0.42 -0.22 -0.55 8.46 8.10 1aj5B1 SER 213 HA -0.30 0.02 0.46 -0.75 4.49 3.92 1aj5B1 SER 213 HB2 -0.03 -0.04 0.06 -0.04 3.95 3.90 1aj5B1 SER 213 HB3 0.05 0.04 0.13 -0.04 3.93 4.12 1aj5B1 MET 214 H -0.24 0.63 -0.14 -0.55 8.47 8.18 1aj5B1 MET 214 HA -0.17 0.00 0.42 -0.75 4.52 4.01 1aj5B1 MET 214 HB2 -0.28 0.16 0.24 -0.04 2.15 2.23 1aj5B1 MET 214 HB3 -0.18 -0.02 0.03 -0.04 2.03 1.82 1aj5B1 MET 214 HG2 -0.55 -0.05 -0.01 -0.04 2.63 1.98 1aj5B1 MET 214 HG3 -0.20 -0.01 0.02 -0.04 2.56 2.32 1aj5B1 MET 214 HE3 -0.08 0.00 -0.01 -0.04 2.10 1.98 1aj5B1 ILE 215 H -0.21 0.61 -0.13 -0.55 8.25 7.96 1aj5B1 ILE 215 HA -0.03 0.01 0.31 -0.75 4.18 3.73 1aj5B1 ILE 215 HB -0.30 0.10 0.08 -0.04 1.89 1.74 1aj5B1 ILE 215 HG12 -0.05 -0.02 -0.02 -0.04 1.49 1.35 1aj5B1 ILE 215 HG13 -0.12 0.07 0.00 -0.04 1.21 1.12 1aj5B1 ILE 215 HG23 -0.13 -0.01 -0.21 -0.04 0.93 0.54 1aj5B1 ILE 215 HD13 -0.12 -0.03 -0.13 -0.04 0.88 0.57 1aj5B1 ILE 216 H -0.43 0.56 -0.13 -0.55 8.25 7.69 1aj5B1 ILE 216 HA -0.15 -0.02 0.38 -0.75 4.18 3.64 1aj5B1 ILE 216 HB -0.36 0.07 0.15 -0.04 1.89 1.71 1aj5B1 ILE 216 HG12 -1.42 0.45 0.08 -0.04 1.49 0.55 1aj5B1 ILE 216 HG13 -1.04 -0.07 -0.05 -0.04 1.21 0.01 1aj5B1 ILE 216 HG23 -0.11 -0.02 -0.10 -0.04 0.93 0.65 1aj5B1 ILE 216 HD13 -0.63 -0.03 -0.12 -0.04 0.88 0.06 1aj5B1 ARG 217 H -0.14 0.62 -0.14 -0.55 8.46 8.25 1aj5B1 ARG 217 HA -0.05 -0.02 0.31 -0.75 4.34 3.82 1aj5B1 ARG 217 HB2 -0.09 0.14 0.16 -0.04 1.90 2.07 1aj5B1 ARG 217 HB3 -0.06 -0.05 0.01 -0.04 1.80 1.66 1aj5B1 ARG 217 HG2 -0.09 0.27 0.10 -0.04 1.67 1.90 1aj5B1 ARG 217 HG3 -0.06 -0.08 -0.01 -0.04 1.67 1.48 1aj5B1 ARG 217 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.15 1aj5B1 ARG 217 HD3 -0.04 -0.03 -0.02 -0.04 3.22 3.09 1aj5B1 ARG 218 H -0.08 0.40 -0.27 -0.55 8.46 7.96 1aj5B1 ARG 218 HA -0.15 -0.01 0.37 -0.75 4.34 3.80 1aj5B1 ARG 218 HB2 -0.13 -0.01 0.10 -0.04 1.90 1.81 1aj5B1 ARG 218 HB3 -0.06 0.13 0.18 -0.04 1.80 2.01 1aj5B1 ARG 218 HG2 -0.23 -0.05 -0.02 -0.04 1.67 1.33 1aj5B1 ARG 218 HG3 -0.87 -0.01 -0.13 -0.04 1.67 0.62 1aj5B1 ARG 218 HD2 -0.19 -0.01 0.04 -0.04 3.22 3.03 1aj5B1 ARG 218 HD3 -0.23 -0.04 -0.00 -0.04 3.22 2.90 1aj5B1 TYR 219 H 0.12 0.38 -0.18 -0.55 8.29 8.06 1aj5B1 TYR 219 HA -0.02 0.17 0.87 -0.75 4.56 4.83 1aj5B1 TYR 219 HB2 -0.00 0.07 0.01 -0.04 3.06 3.09 1aj5B1 TYR 219 HB3 0.02 -0.15 0.02 -0.04 2.98 2.82 1aj5B1 TYR 219 HD2 -0.06 0.12 0.03 -0.04 7.15 7.20 1aj5B1 TYR 219 HE2 -0.09 -0.05 -0.08 -0.04 6.85 6.59 1aj5B1 SER 220 H 0.04 0.52 -0.07 -0.55 8.46 8.41 1aj5B1 SER 220 HA 0.08 0.04 0.54 -0.75 4.49 4.40 1aj5B1 SER 220 HB2 0.01 0.12 -0.04 -0.04 3.95 3.99 1aj5B1 SER 220 HB3 0.03 -0.31 -0.20 -0.04 3.93 3.41 1aj5B1 ASP 221 H 0.04 0.49 0.25 -0.55 8.40 8.64 1aj5B1 ASP 221 HA 0.02 0.22 0.66 -0.75 4.63 4.76 1aj5B1 ASP 221 HB2 0.02 -0.12 0.22 -0.04 2.71 2.79 1aj5B1 ASP 221 HB3 0.04 0.06 0.13 -0.04 2.70 2.89 1aj5B1 GLU 222 H 0.01 0.14 0.16 -0.55 8.60 8.36 1aj5B1 GLU 222 HA 0.00 0.15 0.33 -0.75 4.29 4.01 1aj5B1 GLU 222 HB2 0.01 -0.04 0.09 -0.04 2.09 2.10 1aj5B1 GLU 222 HB3 0.00 0.05 0.06 -0.04 1.99 2.06 1aj5B1 GLU 222 HG2 0.00 0.06 0.08 -0.04 2.34 2.44 1aj5B1 GLU 222 HG3 0.01 -0.05 0.14 -0.04 2.34 2.40 1aj5B1 THR 223 H 0.02 -0.00 -0.28 -0.55 8.28 7.47 1aj5B1 THR 223 HA 0.01 0.29 0.88 -0.75 4.39 4.81 1aj5B1 THR 223 HB 0.02 -0.00 0.18 -0.04 4.32 4.47 1aj5B1 THR 223 HG23 0.01 0.01 -0.03 -0.04 1.22 1.18 1aj5B1 GLY 224 H 0.01 0.60 -0.35 -0.55 8.43 8.15 1aj5B1 GLY 224 HA2 0.01 0.14 0.21 -0.51 4.01 3.86 1aj5B1 GLY 224 HA3 0.01 0.03 0.34 -0.51 4.01 3.88 1aj5B1 ASN 225 H 0.03 -0.04 -0.32 -0.55 8.53 7.66 1aj5B1 ASN 225 HA 0.05 0.26 0.94 -0.75 4.76 5.26 1aj5B1 ASN 225 HB2 0.05 -0.12 -0.01 -0.04 2.88 2.76 1aj5B1 ASN 225 HB3 0.06 0.05 -0.08 -0.04 2.79 2.77 1aj5B1 ASN 225 HD21 0.03 0.03 -0.06 -0.04 7.03 6.99 1aj5B1 ASN 225 HD22 0.03 -0.04 -0.07 -0.04 7.74 7.61 1aj5B1 MET 226 H 0.10 0.53 0.30 -0.55 8.47 8.85 1aj5B1 MET 226 HA 0.13 0.19 0.99 -0.75 4.52 5.08 1aj5B1 MET 226 HB2 0.16 0.03 -0.15 -0.04 2.15 2.15 1aj5B1 MET 226 HB3 0.20 -0.06 0.05 -0.04 2.03 2.18 1aj5B1 MET 226 HG2 0.22 0.03 -0.14 -0.04 2.63 2.70 1aj5B1 MET 226 HG3 0.19 0.27 -0.12 -0.04 2.56 2.85 1aj5B1 MET 226 HE3 0.19 0.01 -0.21 -0.04 2.10 2.04 1aj5B1 ASP 227 H 0.13 0.14 0.19 -0.55 8.40 8.32 1aj5B1 ASP 227 HA 0.23 0.29 0.83 -0.75 4.63 5.23 1aj5B1 ASP 227 HB2 0.10 0.02 0.27 -0.04 2.71 3.06 1aj5B1 ASP 227 HB3 0.11 0.12 0.17 -0.04 2.70 3.05 1aj5B1 PHE 228 H 0.02 0.33 0.17 -0.55 8.34 8.32 1aj5B1 PHE 228 HA -0.47 0.09 0.31 -0.75 4.62 3.80 1aj5B1 PHE 228 HB2 -0.97 0.15 0.12 -0.04 3.15 2.41 1aj5B1 PHE 228 HB3 -0.29 -0.05 0.19 -0.04 3.06 2.86 1aj5B1 PHE 228 HD2 -0.56 -0.03 -0.09 -0.04 7.28 6.55 1aj5B1 PHE 228 HE2 -0.19 -0.00 -0.09 -0.04 7.38 7.05 1aj5B1 PHE 228 HZ 0.15 0.05 -0.07 -0.04 7.32 7.41 1aj5B1 ASP 229 H 0.08 0.12 -0.05 -0.55 8.40 8.00 1aj5B1 ASP 229 HA 0.13 0.06 0.33 -0.75 4.63 4.40 1aj5B1 ASP 229 HB2 0.09 0.16 0.18 -0.04 2.71 3.10 1aj5B1 ASP 229 HB3 0.09 -0.02 0.12 -0.04 2.70 2.85 1aj5B1 ASN 230 H 0.09 0.10 -0.23 -0.55 8.53 7.94 1aj5B1 ASN 230 HA 0.10 0.03 0.39 -0.75 4.76 4.52 1aj5B1 ASN 230 HB2 0.14 -0.05 0.13 -0.04 2.88 3.06 1aj5B1 ASN 230 HB3 0.24 0.13 0.05 -0.04 2.79 3.17 1aj5B1 ASN 230 HD21 0.08 0.01 0.02 -0.04 7.03 7.10 1aj5B1 ASN 230 HD22 0.10 -0.13 0.07 -0.04 7.74 7.74 1aj5B1 PHE 231 H 0.13 0.46 -0.20 -0.55 8.34 8.18 1aj5B1 PHE 231 HA -0.18 0.06 0.38 -0.75 4.62 4.13 1aj5B1 PHE 231 HB2 0.09 0.07 -0.06 -0.04 3.15 3.20 1aj5B1 PHE 231 HB3 -0.13 0.04 0.12 -0.04 3.06 3.05 1aj5B1 PHE 231 HD2 -0.05 -0.01 -0.09 -0.04 7.28 7.09 1aj5B1 PHE 231 HE2 -0.30 0.08 -0.09 -0.04 7.38 7.04 1aj5B1 PHE 231 HZ -0.22 0.09 -0.14 -0.04 7.32 7.01 1aj5B1 ILE 232 H -0.19 0.62 -0.05 -0.55 8.25 8.08 1aj5B1 ILE 232 HA -0.35 0.04 0.26 -0.75 4.18 3.37 1aj5B1 ILE 232 HB -0.04 0.08 0.09 -0.04 1.89 1.98 1aj5B1 ILE 232 HG12 -0.82 0.13 0.03 -0.04 1.49 0.80 1aj5B1 ILE 232 HG13 -0.43 -0.04 -0.07 -0.04 1.21 0.63 1aj5B1 ILE 232 HG23 -0.17 -0.02 -0.20 -0.04 0.93 0.49 1aj5B1 ILE 232 HD13 0.15 -0.00 -0.13 -0.04 0.88 0.86 1aj5B1 SER 233 H -0.13 0.58 -0.08 -0.55 8.46 8.29 1aj5B1 SER 233 HA -0.15 -0.02 0.42 -0.75 4.49 3.99 1aj5B1 SER 233 HB2 -0.01 -0.01 0.13 -0.04 3.95 4.02 1aj5B1 SER 233 HB3 0.01 0.06 0.10 -0.04 3.93 4.05 1aj5B1 CYS 234 H -0.40 0.59 -0.35 -0.55 8.50 7.80 1aj5B1 CYS 234 HA -0.85 0.00 0.43 -0.75 4.58 3.41 1aj5B1 CYS 234 HB2 -1.28 0.05 0.12 -0.04 2.97 1.82 1aj5B1 CYS 234 HB3 -0.61 0.15 0.21 -0.04 2.97 2.68 1aj5B1 LEU 235 H -0.75 0.56 -0.10 -0.55 8.37 7.53 1aj5B1 LEU 235 HA -0.87 -0.00 0.38 -0.75 4.35 3.11 1aj5B1 LEU 235 HB2 -1.54 0.06 0.10 -0.04 1.64 0.22 1aj5B1 LEU 235 HB3 -2.44 -0.01 0.00 -0.04 1.64 -0.85 1aj5B1 LEU 235 HG -1.43 0.16 0.04 -0.04 1.64 0.37 1aj5B1 LEU 235 HD13 -1.97 -0.01 -0.07 -0.04 0.93 -1.17 1aj5B1 LEU 235 HD23 -0.94 -0.01 -0.06 -0.04 0.89 -0.16 1aj5B1 VAL 236 H -0.31 0.63 -0.12 -0.55 8.24 7.90 1aj5B1 VAL 236 HA 0.27 0.02 0.39 -0.75 4.13 4.05 1aj5B1 VAL 236 HB -0.08 0.07 0.13 -0.04 2.12 2.19 1aj5B1 VAL 236 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.81 1aj5B1 VAL 236 HG23 0.09 0.07 -0.00 -0.04 0.95 1.06 1aj5B1 ARG 237 H -0.17 0.48 -0.18 -0.55 8.46 8.04 1aj5B1 ARG 237 HA -0.07 0.01 0.34 -0.75 4.34 3.87 1aj5B1 ARG 237 HB2 -0.07 -0.02 0.11 -0.04 1.90 1.87 1aj5B1 ARG 237 HB3 -0.14 0.17 0.15 -0.04 1.80 1.95 1aj5B1 ARG 237 HG2 -0.09 -0.01 -0.22 -0.04 1.67 1.30 1aj5B1 ARG 237 HG3 -0.07 -0.02 0.02 -0.04 1.67 1.55 1aj5B1 ARG 237 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 1aj5B1 ARG 237 HD3 0.08 0.01 -0.03 -0.04 3.22 3.24 1aj5B1 LEU 238 H -0.30 0.52 -0.14 -0.55 8.37 7.90 1aj5B1 LEU 238 HA -0.26 -0.00 0.40 -0.75 4.35 3.73 1aj5B1 LEU 238 HB2 -0.43 0.12 0.08 -0.04 1.64 1.36 1aj5B1 LEU 238 HB3 -0.78 0.07 0.11 -0.04 1.64 0.99 1aj5B1 LEU 238 HG -0.53 -0.00 -0.16 -0.04 1.64 0.90 1aj5B1 LEU 238 HD13 -0.26 -0.02 -0.03 -0.04 0.93 0.57 1aj5B1 LEU 238 HD23 -0.54 -0.01 -0.10 -0.04 0.89 0.20 1aj5B1 ASP 239 H -0.09 0.70 -0.08 -0.55 8.40 8.39 1aj5B1 ASP 239 HA 0.53 -0.00 0.45 -0.75 4.63 4.86 1aj5B1 ASP 239 HB2 0.71 0.02 0.12 -0.04 2.71 3.51 1aj5B1 ASP 239 HB3 0.37 0.15 0.20 -0.04 2.70 3.37 1aj5B1 ALA 240 H 0.09 0.61 -0.15 -0.55 8.40 8.40 1aj5B1 ALA 240 HA 0.11 -0.01 0.41 -0.75 4.34 4.09 1aj5B1 ALA 240 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 1aj5B1 MET 241 H -0.04 0.58 -0.15 -0.55 8.47 8.31 1aj5B1 MET 241 HA -0.02 0.04 0.55 -0.75 4.52 4.34 1aj5B1 MET 241 HB2 -0.23 0.07 0.16 -0.04 2.15 2.11 1aj5B1 MET 241 HB3 -0.18 -0.09 0.02 -0.04 2.03 1.74 1aj5B1 MET 241 HG2 -0.10 0.25 0.05 -0.04 2.63 2.79 1aj5B1 MET 241 HG3 -0.13 -0.08 -0.03 -0.04 2.56 2.28 1aj5B1 MET 241 HE3 -0.07 0.02 -0.12 -0.04 2.10 1.89 1aj5B1 PHE 242 H 0.08 0.60 -0.10 -0.55 8.34 8.36 1aj5B1 PHE 242 HA 0.07 -0.01 0.48 -0.75 4.62 4.41 1aj5B1 PHE 242 HB2 0.16 0.16 0.21 -0.04 3.15 3.64 1aj5B1 PHE 242 HB3 0.13 -0.04 0.00 -0.04 3.06 3.11 1aj5B1 PHE 242 HD2 0.10 0.02 -0.04 -0.04 7.28 7.31 1aj5B1 PHE 242 HE2 0.03 -0.04 -0.05 -0.04 7.38 7.28 1aj5B1 PHE 242 HZ 0.05 -0.04 -0.04 -0.04 7.32 7.26 1aj5B1 ARG 243 H 0.23 0.63 -0.09 -0.55 8.46 8.68 1aj5B1 ARG 243 HA 0.15 -0.02 0.40 -0.75 4.34 4.12 1aj5B1 ARG 243 HB2 0.11 0.13 0.20 -0.04 1.90 2.30 1aj5B1 ARG 243 HB3 0.05 -0.04 -0.02 -0.04 1.80 1.76 1aj5B1 ARG 243 HG2 0.09 -0.07 0.03 -0.04 1.67 1.68 1aj5B1 ARG 243 HG3 0.20 0.15 0.04 -0.04 1.67 2.02 1aj5B1 ARG 243 HD2 -0.08 -0.02 -0.01 -0.04 3.22 3.07 1aj5B1 ARG 243 HD3 -0.07 -0.06 -0.03 -0.04 3.22 3.02 1aj5B1 ALA 244 H 0.10 0.66 -0.13 -0.55 8.40 8.48 1aj5B1 ALA 244 HA 0.05 0.00 0.38 -0.75 4.34 4.03 1aj5B1 ALA 244 HB3 0.05 0.03 0.12 -0.04 1.41 1.56 1aj5B1 PHE 245 H 0.25 0.53 -0.24 -0.55 8.34 8.33 1aj5B1 PHE 245 HA 0.05 -0.03 0.34 -0.75 4.62 4.23 1aj5B1 PHE 245 HB2 0.03 0.10 0.12 -0.04 3.15 3.36 1aj5B1 PHE 245 HB3 0.11 0.11 0.14 -0.04 3.06 3.38 1aj5B1 PHE 245 HD2 0.08 0.04 -0.17 -0.04 7.28 7.18 1aj5B1 PHE 245 HE2 0.07 -0.07 -0.14 -0.04 7.38 7.19 1aj5B1 PHE 245 HZ 0.06 0.16 -0.49 -0.04 7.32 7.01 1aj5B1 ARG 246 H 0.30 0.71 -0.09 -0.55 8.46 8.82 1aj5B1 ARG 246 HA 0.20 -0.06 0.37 -0.75 4.34 4.10 1aj5B1 ARG 246 HB2 0.22 0.15 0.15 -0.04 1.90 2.38 1aj5B1 ARG 246 HB3 0.13 0.17 0.19 -0.04 1.80 2.25 1aj5B1 ARG 246 HG2 0.08 -0.02 -0.05 -0.04 1.67 1.64 1aj5B1 ARG 246 HG3 0.10 -0.05 0.05 -0.04 1.67 1.72 1aj5B1 ARG 246 HD2 0.07 -0.04 -0.01 -0.04 3.22 3.20 1aj5B1 ARG 246 HD3 0.13 -0.02 0.01 -0.04 3.22 3.29 1aj5B1 SER 247 H 0.07 0.55 -0.30 -0.55 8.46 8.23 1aj5B1 SER 247 HA 0.02 -0.00 0.32 -0.75 4.49 4.07 1aj5B1 SER 247 HB2 0.01 -0.09 0.05 -0.04 3.95 3.88 1aj5B1 SER 247 HB3 0.02 0.01 0.08 -0.04 3.93 4.01 1aj5B1 LEU 248 H -0.05 0.44 -0.24 -0.55 8.37 7.97 1aj5B1 LEU 248 HA -0.05 0.08 0.71 -0.75 4.35 4.34 1aj5B1 LEU 248 HB2 -0.18 0.10 0.12 -0.04 1.64 1.63 1aj5B1 LEU 248 HB3 -0.10 -0.12 0.18 -0.04 1.64 1.56 1aj5B1 LEU 248 HG -0.02 0.07 -0.01 -0.04 1.64 1.64 1aj5B1 LEU 248 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 1aj5B1 LEU 248 HD23 -0.01 -0.01 0.05 -0.04 0.89 0.88 1aj5B1 ASP 249 H -0.06 0.47 -0.55 -0.55 8.40 7.70 1aj5B1 ASP 249 HA -0.08 0.14 0.85 -0.75 4.63 4.78 1aj5B1 ASP 249 HB2 -0.35 0.04 -0.27 -0.04 2.71 2.09 1aj5B1 ASP 249 HB3 -0.03 0.10 0.10 -0.04 2.70 2.83 1aj5B1 LYS 250 H -0.02 0.23 -0.10 -0.55 8.42 7.98 1aj5B1 LYS 250 HA 0.01 0.17 0.46 -0.75 4.32 4.21 1aj5B1 LYS 250 HB2 -0.01 0.01 0.13 -0.04 1.87 1.97 1aj5B1 LYS 250 HB3 0.00 -0.02 0.26 -0.04 1.79 1.99 1aj5B1 LYS 250 HG2 0.00 -0.03 0.07 -0.04 1.46 1.46 1aj5B1 LYS 250 HG3 0.01 -0.02 0.06 -0.04 1.46 1.47 1aj5B1 LYS 250 HD2 0.01 0.05 -0.12 -0.04 1.69 1.59 1aj5B1 LYS 250 HD3 -0.00 0.14 0.03 -0.04 1.68 1.81 1aj5B1 LYS 250 HE2 0.01 -0.06 0.01 -0.04 2.99 2.90 1aj5B1 LYS 250 HE3 0.01 0.03 0.07 -0.04 2.99 3.06 1aj5B1 ASN 251 H 0.02 0.19 -0.24 -0.55 8.53 7.96 1aj5B1 ASN 251 HA 0.02 0.10 0.39 -0.75 4.76 4.52 1aj5B1 ASN 251 HB2 0.02 -0.02 0.13 -0.04 2.88 2.97 1aj5B1 ASN 251 HB3 0.01 0.14 0.19 -0.04 2.79 3.09 1aj5B1 ASN 251 HD21 0.00 -0.01 -0.15 -0.04 7.03 6.83 1aj5B1 ASN 251 HD22 0.01 0.12 -0.15 -0.04 7.74 7.67 1aj5B1 GLY 252 H 0.05 0.27 0.19 -0.55 8.43 8.40 1aj5B1 GLY 252 HA2 0.11 0.05 0.37 -0.51 4.01 4.02 1aj5B1 GLY 252 HA3 0.06 0.10 0.40 -0.51 4.01 4.07 1aj5B1 THR 253 H 0.05 0.03 -0.38 -0.55 8.28 7.44 1aj5B1 THR 253 HA 0.05 0.16 0.31 -0.75 4.39 4.16 1aj5B1 THR 253 HB 0.04 0.02 0.13 -0.04 4.32 4.46 1aj5B1 THR 253 HG23 0.02 0.01 -0.06 -0.04 1.22 1.15 1aj5B1 GLY 254 H 0.17 0.01 -0.73 -0.55 8.43 7.33 1aj5B1 GLY 254 HA2 0.24 -0.00 0.25 -0.51 4.01 3.99 1aj5B1 GLY 254 HA3 0.14 0.10 0.33 -0.51 4.01 4.07 1aj5B1 GLN 255 H 0.12 0.12 -0.51 -0.55 8.47 7.66 1aj5B1 GLN 255 HA 0.38 0.07 0.45 -0.75 4.36 4.51 1aj5B1 GLN 255 HB2 0.11 0.00 0.09 -0.04 2.15 2.31 1aj5B1 GLN 255 HB3 0.13 0.09 -0.17 -0.04 2.02 2.03 1aj5B1 GLN 255 HG2 0.06 0.06 -0.08 -0.04 2.40 2.39 1aj5B1 GLN 255 HG3 0.03 -0.02 -0.20 -0.04 2.39 2.16 1aj5B1 GLN 255 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.87 1aj5B1 GLN 255 HE22 0.02 -0.02 -0.08 -0.04 7.69 7.57 1aj5B1 ILE 256 H -0.03 0.13 0.08 -0.55 8.25 7.89 1aj5B1 ILE 256 HA -0.15 0.26 0.91 -0.75 4.18 4.45 1aj5B1 ILE 256 HB -0.20 0.04 0.04 -0.04 1.89 1.73 1aj5B1 ILE 256 HG12 -0.10 -0.06 -0.00 -0.04 1.49 1.29 1aj5B1 ILE 256 HG13 -0.02 -0.04 -0.32 -0.04 1.21 0.79 1aj5B1 ILE 256 HG23 -0.96 0.02 -0.29 -0.04 0.93 -0.34 1aj5B1 ILE 256 HD13 -0.12 0.01 -0.09 -0.04 0.88 0.63 1aj5B1 GLN 257 H -0.06 0.31 0.15 -0.55 8.47 8.32 1aj5B1 GLN 257 HA -0.02 0.15 0.83 -0.75 4.36 4.57 1aj5B1 GLN 257 HB2 -0.02 -0.00 0.13 -0.04 2.15 2.22 1aj5B1 GLN 257 HB3 -0.02 -0.00 0.04 -0.04 2.02 2.00 1aj5B1 GLN 257 HG2 -0.01 -0.01 -0.04 -0.04 2.40 2.30 1aj5B1 GLN 257 HG3 -0.02 0.08 -0.19 -0.04 2.39 2.22 1aj5B1 GLN 257 HE21 -0.03 0.21 -0.03 -0.04 6.97 7.08 1aj5B1 GLN 257 HE22 -0.01 0.03 -0.36 -0.04 7.69 7.30 1aj5B1 VAL 258 H -0.00 0.26 0.12 -0.55 8.24 8.07 1aj5B1 VAL 258 HA 0.04 0.19 0.92 -0.75 4.13 4.53 1aj5B1 VAL 258 HB 0.19 -0.01 0.00 -0.04 2.12 2.27 1aj5B1 VAL 258 HG13 0.11 0.01 -0.18 -0.04 0.97 0.87 1aj5B1 VAL 258 HG23 0.15 0.00 -0.07 -0.04 0.95 0.99 1aj5B1 ASN 259 H 0.05 0.10 0.16 -0.55 8.53 8.29 1aj5B1 ASN 259 HA -0.00 0.25 0.81 -0.75 4.76 5.06 1aj5B1 ASN 259 HB2 0.02 -0.03 0.16 -0.04 2.88 2.99 1aj5B1 ASN 259 HB3 0.01 0.13 0.07 -0.04 2.79 2.96 1aj5B1 ASN 259 HD21 0.02 0.06 0.04 -0.04 7.03 7.12 1aj5B1 ASN 259 HD22 0.02 0.10 0.03 -0.04 7.74 7.84 1aj5B1 ILE 260 H 0.02 0.21 0.14 -0.55 8.25 8.07 1aj5B1 ILE 260 HA 0.14 0.11 0.27 -0.75 4.18 3.94 1aj5B1 ILE 260 HB 0.02 0.05 0.14 -0.04 1.89 2.06 1aj5B1 ILE 260 HG12 0.06 0.05 0.01 -0.04 1.49 1.57 1aj5B1 ILE 260 HG13 0.11 0.00 -0.07 -0.04 1.21 1.21 1aj5B1 ILE 260 HG23 0.04 0.01 0.03 -0.04 0.93 0.97 1aj5B1 ILE 260 HD13 0.19 0.00 0.04 -0.04 0.88 1.06 1aj5B1 GLN 261 H 0.06 0.07 -0.19 -0.55 8.47 7.87 1aj5B1 GLN 261 HA 0.07 0.11 0.32 -0.75 4.36 4.10 1aj5B1 GLN 261 HB2 0.04 -0.04 0.07 -0.04 2.15 2.18 1aj5B1 GLN 261 HB3 0.03 0.09 0.00 -0.04 2.02 2.11 1aj5B1 GLN 261 HG2 0.03 0.05 0.02 -0.04 2.40 2.45 1aj5B1 GLN 261 HG3 0.03 -0.09 0.06 -0.04 2.39 2.35 1aj5B1 GLN 261 HE21 0.01 0.04 0.00 -0.04 6.97 6.98 1aj5B1 GLN 261 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 1aj5B1 GLU 262 H 0.09 0.06 -0.09 -0.55 8.60 8.11 1aj5B1 GLU 262 HA 0.06 0.12 0.46 -0.75 4.29 4.18 1aj5B1 GLU 262 HB2 0.11 -0.01 0.13 -0.04 2.09 2.29 1aj5B1 GLU 262 HB3 0.07 0.11 0.09 -0.04 1.99 2.21 1aj5B1 GLU 262 HG2 0.04 0.08 0.07 -0.04 2.34 2.49 1aj5B1 GLU 262 HG3 0.05 -0.15 0.12 -0.04 2.34 2.32 1aj5B1 TRP 263 H 0.28 0.41 -0.22 -0.55 7.97 7.89 1aj5B1 TRP 263 HA 0.01 0.05 0.33 -0.75 4.62 4.26 1aj5B1 TRP 263 HB2 0.01 -0.01 -0.07 -0.04 3.23 3.11 1aj5B1 TRP 263 HB3 0.01 0.07 0.05 -0.04 3.23 3.32 1aj5B1 TRP 263 HD1 0.01 0.01 -0.13 -0.04 7.22 7.07 1aj5B1 TRP 263 HE1 0.00 0.00 -0.08 -0.04 10.20 10.08 1aj5B1 TRP 263 HE3 0.02 -0.02 -0.06 -0.04 7.59 7.49 1aj5B1 TRP 263 HZ2 0.00 0.00 -0.05 -0.04 7.44 7.35 1aj5B1 TRP 263 HZ3 0.03 0.01 -0.06 -0.04 7.13 7.07 1aj5B1 TRP 263 HH2 0.01 0.01 -0.04 -0.04 7.19 7.12 1aj5B1 LEU 264 H 0.17 0.54 -0.08 -0.55 8.37 8.45 1aj5B1 LEU 264 HA -0.16 0.02 0.44 -0.75 4.35 3.90 1aj5B1 LEU 264 HB2 0.05 0.09 0.13 -0.04 1.64 1.87 1aj5B1 LEU 264 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.57 1aj5B1 LEU 264 HG 0.21 0.15 0.08 -0.04 1.64 2.03 1aj5B1 LEU 264 HD13 0.07 -0.02 -0.04 -0.04 0.93 0.90 1aj5B1 LEU 264 HD23 0.11 -0.01 -0.01 -0.04 0.89 0.94 1aj5B1 GLN 265 H 0.02 0.42 -0.18 -0.55 8.47 8.18 1aj5B1 GLN 265 HA 0.02 -0.00 0.47 -0.75 4.36 4.10 1aj5B1 GLN 265 HB2 0.02 0.06 0.17 -0.04 2.15 2.36 1aj5B1 GLN 265 HB3 0.03 0.08 0.16 -0.04 2.02 2.25 1aj5B1 GLN 265 HG2 0.07 0.08 -0.06 -0.04 2.40 2.45 1aj5B1 GLN 265 HG3 0.01 -0.05 0.07 -0.04 2.39 2.38 1aj5B1 GLN 265 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.87 1aj5B1 GLN 265 HE22 0.00 0.00 0.01 -0.04 7.69 7.66 1aj5B1 LEU 266 H -0.04 0.59 -0.08 -0.55 8.37 8.30 1aj5B1 LEU 266 HA -0.03 0.12 0.37 -0.75 4.35 4.05 1aj5B1 LEU 266 HB2 -0.10 0.00 0.10 -0.04 1.64 1.60 1aj5B1 LEU 266 HB3 -0.08 -0.04 -0.03 -0.04 1.64 1.45 1aj5B1 LEU 266 HG 0.02 0.07 0.07 -0.04 1.64 1.76 1aj5B1 LEU 266 HD13 0.06 -0.04 -0.10 -0.04 0.93 0.81 1aj5B1 LEU 266 HD23 0.01 0.00 0.00 -0.04 0.89 0.87 1aj5B1 THR 267 H -0.36 0.40 -0.22 -0.55 8.28 7.55 1aj5B1 THR 267 HA -0.27 0.15 0.69 -0.75 4.39 4.20 1aj5B1 THR 267 HB -0.46 -0.06 -0.02 -0.04 4.32 3.74 1aj5B1 THR 267 HG23 -1.29 0.01 -0.04 -0.04 1.22 -0.14 1aj5B1 MET 268 H -0.15 0.61 0.02 -0.55 8.47 8.40 1aj5B1 MET 268 HA -0.07 0.07 0.66 -0.75 4.52 4.42 1aj5B1 MET 268 HB2 -0.03 0.24 0.13 -0.04 2.15 2.45 1aj5B1 MET 268 HB3 -0.00 -0.08 -0.00 -0.04 2.03 1.90 1aj5B1 MET 268 HG2 -0.10 -0.03 0.04 -0.04 2.63 2.50 1aj5B1 MET 268 HG3 -0.02 -0.07 0.01 -0.04 2.56 2.44 1aj5B1 MET 268 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.06 1aj5B1 TYR 269 H 0.06 0.42 -0.15 -0.55 8.29 8.06 1aj5B1 TYR 269 HA -0.04 0.05 0.76 -0.75 4.56 4.59 1aj5B1 TYR 269 HB2 -0.03 -0.11 0.08 -0.04 3.06 2.96 1aj5B1 TYR 269 HB3 -0.04 0.25 0.25 -0.04 2.98 3.41 1aj5B1 TYR 269 HD2 -0.02 0.05 0.04 -0.04 7.15 7.18 1aj5B1 TYR 269 HE2 -0.00 -0.02 0.03 -0.04 6.85 6.82 1aj5B1 SER 270 H -0.11 0.46 -0.31 -0.55 8.46 7.96 1aj5B1 SER 270 HA -0.24 0.08 0.13 -0.75 4.49 3.71 1aj5B1 SER 270 HB2 -0.11 -0.09 -0.00 -0.04 3.95 3.71 1aj5B1 SER 270 HB3 -0.12 0.31 -0.25 -0.04 3.93 3.84