============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 1 0.900 -55.339 86.577 -21.094 -99.200 -91.000 TRP 23 1.040 -32.245 76.844 -10.632 -99.200 -91.000 TRP6 23 1.020 -31.382 78.943 -10.052 -99.200 -91.000 TYR 38 0.840 -21.439 82.065 -10.220 -99.200 -91.000 HIS 44 0.900 -31.937 82.177 -0.273 -99.200 -91.000 HIS 46 0.900 -26.359 74.288 4.177 -99.200 -91.000 PHE 56 1.000 -38.061 82.586 -11.954 -99.200 -91.000 TRP 59 1.040 -37.371 88.365 -15.047 -99.200 -91.000 TRP6 59 1.020 -39.633 87.873 -14.589 -99.200 -91.000 PHE 63 1.000 -35.170 92.536 -16.869 -99.200 -91.000 PHE 69 1.000 -47.987 85.115 -14.599 -99.200 -91.000 HIS 73 0.900 -45.673 80.706 -23.504 -99.200 -91.000 HIS 88 0.900 -50.069 71.571 -15.865 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2of5B1 HIS 109 HA 0.01 0.06 0.20 -0.75 4.63 4.15 2of5B1 HIS 109 HB2 -0.01 0.05 0.03 -0.04 3.26 3.30 2of5B1 HIS 109 HB3 -0.00 0.06 0.06 -0.04 3.20 3.27 2of5B1 HIS 109 HD2 -0.03 0.08 0.03 -0.04 6.97 7.00 2of5B1 HIS 109 HE1 -0.02 0.06 0.02 -0.04 7.75 7.76 2of5B1 ILE 110 H -0.69 0.19 0.15 -0.55 8.25 7.35 2of5B1 ILE 110 HA -0.04 0.16 0.63 -0.75 4.18 4.17 2of5B1 ILE 110 HB -0.11 0.04 0.05 -0.04 1.89 1.83 2of5B1 ILE 110 HG12 -0.53 -0.01 -0.35 -0.04 1.49 0.56 2of5B1 ILE 110 HG13 -0.33 -0.03 0.01 -0.04 1.21 0.83 2of5B1 ILE 110 HG23 -0.33 0.01 0.05 -0.04 0.93 0.62 2of5B1 ILE 110 HD13 -0.49 0.02 -0.04 -0.04 0.88 0.33 2of5B1 LEU 111 H -0.44 0.06 -0.01 -0.55 8.37 7.43 2of5B1 LEU 111 HA -0.03 0.02 0.33 -0.75 4.35 3.93 2of5B1 LEU 111 HB2 -0.26 0.09 0.09 -0.04 1.64 1.53 2of5B1 LEU 111 HB3 -0.02 0.07 -0.11 -0.04 1.64 1.54 2of5B1 LEU 111 HG -0.03 0.05 0.01 -0.04 1.64 1.63 2of5B1 LEU 111 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 2of5B1 LEU 111 HD23 -0.22 -0.01 -0.02 -0.04 0.89 0.61 2of5B1 ASN 112 H 0.01 0.21 -0.73 -0.55 8.53 7.48 2of5B1 ASN 112 HA 0.07 0.15 0.94 -0.75 4.76 5.17 2of5B1 ASN 112 HB2 0.04 0.07 -0.00 -0.04 2.88 2.94 2of5B1 ASN 112 HB3 0.04 0.02 0.17 -0.04 2.79 2.98 2of5B1 ASN 112 HD21 0.04 -0.02 -0.03 -0.04 7.03 6.98 2of5B1 ASN 112 HD22 0.04 0.01 -0.01 -0.04 7.74 7.74 2of5B1 SER 113 H 0.16 0.34 -0.28 -0.55 8.46 8.13 2of5B1 SER 113 HA 0.06 0.23 0.86 -0.75 4.49 4.89 2of5B1 SER 113 HB2 0.11 -0.14 0.19 -0.04 3.95 4.07 2of5B1 SER 113 HB3 0.08 0.02 0.05 -0.04 3.93 4.05 2of5B1 SER 114 H 0.08 0.12 0.11 -0.55 8.46 8.23 2of5B1 SER 114 HA -0.07 0.38 1.05 -0.75 4.49 5.09 2of5B1 SER 114 HB2 -0.02 -0.14 0.06 -0.04 3.95 3.80 2of5B1 SER 114 HB3 -0.06 0.08 -0.05 -0.04 3.93 3.85 2of5B1 PRO 115 HA 0.04 -0.06 0.41 -0.51 4.44 4.32 2of5B1 PRO 115 HB2 -0.10 -0.02 -0.11 -0.04 2.28 2.02 2of5B1 PRO 115 HB3 -0.58 0.02 0.03 -0.04 2.02 1.45 2of5B1 PRO 115 HG2 0.09 0.04 0.02 -0.04 2.03 2.13 2of5B1 PRO 115 HG3 -0.03 0.05 -0.01 -0.04 2.03 1.99 2of5B1 PRO 115 HD2 -0.10 0.44 0.28 -0.04 3.68 4.25 2of5B1 PRO 115 HD3 -0.77 0.04 0.08 -0.04 3.65 2.96 2of5B1 SER 116 H 0.08 0.01 0.21 -0.55 8.46 8.21 2of5B1 SER 116 HA 0.03 0.33 0.77 -0.75 4.49 4.86 2of5B1 SER 116 HB2 0.03 -0.05 0.19 -0.04 3.95 4.09 2of5B1 SER 116 HB3 0.05 0.17 0.13 -0.04 3.93 4.24 2of5B1 ASP 117 H 0.02 0.22 0.16 -0.55 8.40 8.26 2of5B1 ASP 117 HA 0.03 0.11 0.34 -0.75 4.63 4.35 2of5B1 ASP 117 HB2 0.02 -0.04 0.13 -0.04 2.71 2.77 2of5B1 ASP 117 HB3 0.01 0.05 0.03 -0.04 2.70 2.75 2of5B1 ARG 118 H 0.02 0.04 -0.26 -0.55 8.46 7.71 2of5B1 ARG 118 HA 0.00 0.14 0.53 -0.75 4.34 4.25 2of5B1 ARG 118 HB2 0.01 0.01 0.06 -0.04 1.90 1.94 2of5B1 ARG 118 HB3 0.02 -0.03 0.06 -0.04 1.80 1.81 2of5B1 ARG 118 HG2 0.01 0.03 -0.14 -0.04 1.67 1.52 2of5B1 ARG 118 HG3 0.00 0.02 0.02 -0.04 1.67 1.67 2of5B1 ARG 118 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 2of5B1 ARG 118 HD3 0.00 0.03 -0.02 -0.04 3.22 3.19 2of5B1 GLN 119 H 0.03 -0.02 -0.11 -0.55 8.47 7.83 2of5B1 GLN 119 HA 0.03 0.11 0.40 -0.75 4.36 4.15 2of5B1 GLN 119 HB2 0.07 -0.03 0.14 -0.04 2.15 2.29 2of5B1 GLN 119 HB3 0.16 0.11 0.09 -0.04 2.02 2.33 2of5B1 GLN 119 HG2 0.08 0.08 0.07 -0.04 2.40 2.59 2of5B1 GLN 119 HG3 0.08 -0.14 0.16 -0.04 2.39 2.45 2of5B1 GLN 119 HE21 0.21 0.10 0.02 -0.04 6.97 7.26 2of5B1 GLN 119 HE22 0.12 -0.07 0.11 -0.04 7.69 7.81 2of5B1 ILE 120 H -0.01 0.66 -0.25 -0.55 8.25 8.11 2of5B1 ILE 120 HA -0.17 0.04 0.36 -0.75 4.18 3.66 2of5B1 ILE 120 HB 0.01 0.08 0.01 -0.04 1.89 1.95 2of5B1 ILE 120 HG12 0.01 -0.01 -0.09 -0.04 1.49 1.36 2of5B1 ILE 120 HG13 0.03 0.00 -0.22 -0.04 1.21 0.98 2of5B1 ILE 120 HG23 -0.01 0.01 -0.20 -0.04 0.93 0.69 2of5B1 ILE 120 HD13 0.18 0.01 -0.27 -0.04 0.88 0.75 2of5B1 ASN 121 H -0.03 0.39 -0.13 -0.55 8.53 8.22 2of5B1 ASN 121 HA -0.06 -0.03 0.27 -0.75 4.76 4.19 2of5B1 ASN 121 HB2 -0.02 0.05 0.17 -0.04 2.88 3.03 2of5B1 ASN 121 HB3 -0.03 0.16 0.13 -0.04 2.79 3.02 2of5B1 ASN 121 HD21 -0.03 -0.04 -0.05 -0.04 7.03 6.87 2of5B1 ASN 121 HD22 -0.02 0.02 -0.06 -0.04 7.74 7.64 2of5B1 GLN 122 H -0.04 0.34 -0.61 -0.55 8.47 7.61 2of5B1 GLN 122 HA -0.04 -0.02 0.42 -0.75 4.36 3.98 2of5B1 GLN 122 HB2 -0.02 0.18 0.22 -0.04 2.15 2.48 2of5B1 GLN 122 HB3 -0.01 -0.05 0.04 -0.04 2.02 1.95 2of5B1 GLN 122 HG2 -0.01 -0.08 0.01 -0.04 2.40 2.28 2of5B1 GLN 122 HG3 -0.00 0.16 0.05 -0.04 2.39 2.56 2of5B1 GLN 122 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 2of5B1 GLN 122 HE22 0.00 -0.04 -0.04 -0.04 7.69 7.57 2of5B1 LEU 123 H -0.10 0.54 0.12 -0.55 8.37 8.38 2of5B1 LEU 123 HA -0.11 -0.04 0.32 -0.75 4.35 3.77 2of5B1 LEU 123 HB2 -0.19 -0.02 0.11 -0.04 1.64 1.50 2of5B1 LEU 123 HB3 -0.38 0.08 0.17 -0.04 1.64 1.47 2of5B1 LEU 123 HG -0.45 0.01 -0.31 -0.04 1.64 0.84 2of5B1 LEU 123 HD13 -0.15 -0.02 -0.08 -0.04 0.93 0.65 2of5B1 LEU 123 HD23 -0.82 -0.01 -0.07 -0.04 0.89 -0.05 2of5B1 ALA 124 H -0.19 0.63 -0.32 -0.55 8.40 7.96 2of5B1 ALA 124 HA -0.15 -0.03 0.29 -0.75 4.34 3.70 2of5B1 ALA 124 HB3 -0.13 0.02 -0.07 -0.04 1.41 1.18 2of5B1 GLN 125 H -0.08 0.46 -0.09 -0.55 8.47 8.21 2of5B1 GLN 125 HA -0.06 -0.09 0.36 -0.75 4.36 3.81 2of5B1 GLN 125 HB2 -0.04 0.26 0.21 -0.04 2.15 2.54 2of5B1 GLN 125 HB3 -0.03 -0.08 -0.02 -0.04 2.02 1.85 2of5B1 GLN 125 HG2 -0.04 -0.11 0.08 -0.04 2.40 2.29 2of5B1 GLN 125 HG3 -0.05 0.24 0.15 -0.04 2.39 2.69 2of5B1 GLN 125 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.85 2of5B1 GLN 125 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.58 2of5B1 ARG 126 H -0.05 0.31 -0.25 -0.55 8.46 7.91 2of5B1 ARG 126 HA -0.01 0.08 0.59 -0.75 4.34 4.24 2of5B1 ARG 126 HB2 -0.02 0.04 0.06 -0.04 1.90 1.93 2of5B1 ARG 126 HB3 -0.03 -0.03 -0.03 -0.04 1.80 1.67 2of5B1 ARG 126 HG2 -0.00 -0.04 0.08 -0.04 1.67 1.67 2of5B1 ARG 126 HG3 0.00 -0.01 -0.01 -0.04 1.67 1.61 2of5B1 ARG 126 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.12 2of5B1 ARG 126 HD3 0.04 -0.04 -0.02 -0.04 3.22 3.16 2of5B1 LEU 127 H -0.03 0.51 -0.16 -0.55 8.37 8.14 2of5B1 LEU 127 HA 0.03 0.02 0.70 -0.75 4.35 4.35 2of5B1 LEU 127 HB2 0.05 0.08 0.08 -0.04 1.64 1.81 2of5B1 LEU 127 HB3 0.15 -0.14 -0.03 -0.04 1.64 1.57 2of5B1 LEU 127 HG -0.06 0.26 -0.05 -0.04 1.64 1.75 2of5B1 LEU 127 HD13 0.02 -0.03 -0.13 -0.04 0.93 0.75 2of5B1 LEU 127 HD23 0.00 -0.02 -0.12 -0.04 0.89 0.72 2of5B1 GLY 128 H 0.09 0.02 0.08 -0.55 8.43 8.07 2of5B1 GLY 128 HA2 0.11 0.29 0.89 -0.51 4.01 4.79 2of5B1 GLY 128 HA3 0.08 0.05 0.41 -0.51 4.01 4.04 2of5B1 PRO 129 HA 0.08 0.09 0.47 -0.51 4.44 4.57 2of5B1 PRO 129 HB2 -0.01 0.06 0.04 -0.04 2.28 2.33 2of5B1 PRO 129 HB3 0.03 0.04 0.15 -0.04 2.02 2.20 2of5B1 PRO 129 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 2of5B1 PRO 129 HG3 0.02 0.09 0.11 -0.04 2.03 2.20 2of5B1 PRO 129 HD2 0.05 0.09 0.24 -0.04 3.68 4.03 2of5B1 PRO 129 HD3 0.05 0.18 0.23 -0.04 3.65 4.07 2of5B1 GLU 130 H 0.04 0.12 -0.19 -0.55 8.60 8.02 2of5B1 GLU 130 HA -0.11 0.15 0.65 -0.75 4.29 4.23 2of5B1 GLU 130 HB2 -0.02 0.03 0.06 -0.04 2.09 2.12 2of5B1 GLU 130 HB3 -0.04 0.09 0.10 -0.04 1.99 2.10 2of5B1 GLU 130 HG2 -0.01 0.24 0.03 -0.04 2.34 2.56 2of5B1 GLU 130 HG3 -0.00 -0.05 0.07 -0.04 2.34 2.32 2of5B1 TRP 131 H 0.20 0.46 -0.48 -0.55 7.97 7.60 2of5B1 TRP 131 HA 0.01 0.06 0.33 -0.75 4.62 4.26 2of5B1 TRP 131 HB2 0.08 -0.02 0.03 -0.04 3.23 3.29 2of5B1 TRP 131 HB3 0.03 0.10 -0.03 -0.04 3.23 3.29 2of5B1 TRP 131 HD1 0.00 0.51 0.08 -0.04 7.22 7.77 2of5B1 TRP 131 HE1 0.00 -0.03 -0.02 -0.04 10.20 10.11 2of5B1 TRP 131 HE3 -0.07 -0.02 -0.22 -0.04 7.59 7.24 2of5B1 TRP 131 HZ2 -0.00 0.02 -0.06 -0.04 7.44 7.35 2of5B1 TRP 131 HZ3 -0.09 -0.04 -0.11 -0.04 7.13 6.84 2of5B1 TRP 131 HH2 -0.03 -0.02 -0.09 -0.04 7.19 7.01 2of5B1 GLU 132 H -0.86 0.23 -0.35 -0.55 8.60 7.07 2of5B1 GLU 132 HA -1.04 0.04 0.40 -0.75 4.29 2.93 2of5B1 GLU 132 HB2 -0.62 0.14 0.13 -0.04 2.09 1.70 2of5B1 GLU 132 HB3 -0.55 -0.03 -0.05 -0.04 1.99 1.33 2of5B1 GLU 132 HG2 -1.52 -0.04 -0.03 -0.04 2.34 0.71 2of5B1 GLU 132 HG3 -1.89 0.02 -0.01 -0.04 2.34 0.42 2of5B1 PRO 133 HA -0.16 0.02 0.37 -0.51 4.44 4.15 2of5B1 PRO 133 HB2 -0.10 0.12 0.04 -0.04 2.28 2.29 2of5B1 PRO 133 HB3 -0.10 0.03 0.08 -0.04 2.02 1.99 2of5B1 PRO 133 HG2 -0.12 0.06 0.06 -0.04 2.03 1.99 2of5B1 PRO 133 HG3 -0.16 0.00 0.04 -0.04 2.03 1.87 2of5B1 PRO 133 HD2 -0.21 -0.02 0.13 -0.04 3.68 3.54 2of5B1 PRO 133 HD3 -0.33 0.10 0.16 -0.04 3.65 3.54 2of5B1 MET 134 H -0.11 0.48 -0.57 -0.55 8.47 7.72 2of5B1 MET 134 HA -0.08 0.08 0.35 -0.75 4.52 4.12 2of5B1 MET 134 HB2 -0.00 0.12 -0.01 -0.04 2.15 2.22 2of5B1 MET 134 HB3 0.02 0.03 0.07 -0.04 2.03 2.12 2of5B1 MET 134 HG2 -0.10 -0.03 -0.27 -0.04 2.63 2.19 2of5B1 MET 134 HG3 -0.05 0.00 -0.27 -0.04 2.56 2.21 2of5B1 MET 134 HE3 -0.05 -0.01 -0.06 -0.04 2.10 1.94 2of5B1 VAL 135 H -0.14 0.51 -0.04 -0.55 8.24 8.02 2of5B1 VAL 135 HA -0.39 0.03 0.26 -0.75 4.13 3.28 2of5B1 VAL 135 HB -0.24 -0.07 0.07 -0.04 2.12 1.83 2of5B1 VAL 135 HG13 -0.43 0.05 0.01 -0.04 0.97 0.56 2of5B1 VAL 135 HG23 -0.13 0.04 -0.07 -0.04 0.95 0.74 2of5B1 LEU 136 H -0.15 0.29 -0.86 -0.55 8.37 7.10 2of5B1 LEU 136 HA -0.08 0.17 0.56 -0.75 4.35 4.25 2of5B1 LEU 136 HB2 -0.10 0.17 0.10 -0.04 1.64 1.76 2of5B1 LEU 136 HB3 -0.07 -0.04 -0.03 -0.04 1.64 1.46 2of5B1 LEU 136 HG -0.19 0.27 -0.14 -0.04 1.64 1.54 2of5B1 LEU 136 HD13 -0.12 -0.02 -0.07 -0.04 0.93 0.67 2of5B1 LEU 136 HD23 -0.13 -0.04 -0.25 -0.04 0.89 0.43 2of5B1 SER 137 H -0.09 0.47 0.03 -0.55 8.46 8.33 2of5B1 SER 137 HA -0.01 0.04 0.41 -0.75 4.49 4.18 2of5B1 SER 137 HB2 -0.02 -0.06 0.15 -0.04 3.95 3.98 2of5B1 SER 137 HB3 -0.04 -0.01 0.12 -0.04 3.93 3.96 2of5B1 LEU 138 H -0.10 0.03 -0.97 -0.55 8.37 6.78 2of5B1 LEU 138 HA -0.04 0.16 0.75 -0.75 4.35 4.47 2of5B1 LEU 138 HB2 -0.40 -0.00 -0.01 -0.04 1.64 1.19 2of5B1 LEU 138 HB3 -0.72 -0.01 -0.03 -0.04 1.64 0.83 2of5B1 LEU 138 HG -0.38 0.07 -0.28 -0.04 1.64 1.00 2of5B1 LEU 138 HD13 -1.47 -0.02 -0.12 -0.04 0.93 -0.72 2of5B1 LEU 138 HD23 -0.17 -0.00 -0.17 -0.04 0.89 0.50 2of5B1 GLY 139 H 0.04 0.30 -0.10 -0.55 8.43 8.12 2of5B1 GLY 139 HA2 0.29 -0.01 0.24 -0.51 4.01 4.03 2of5B1 GLY 139 HA3 0.66 0.18 0.89 -0.51 4.01 5.23 2of5B1 LEU 140 H 0.04 0.38 0.27 -0.55 8.37 8.52 2of5B1 LEU 140 HA 0.12 0.07 0.72 -0.75 4.35 4.51 2of5B1 LEU 140 HB2 -0.04 0.23 0.04 -0.04 1.64 1.84 2of5B1 LEU 140 HB3 0.01 -0.14 0.11 -0.04 1.64 1.58 2of5B1 LEU 140 HG -0.01 0.07 0.05 -0.04 1.64 1.72 2of5B1 LEU 140 HD13 0.01 0.03 0.04 -0.04 0.93 0.97 2of5B1 LEU 140 HD23 0.18 -0.03 -0.15 -0.04 0.89 0.84 2of5B1 SER 141 H 0.03 0.02 0.21 -0.55 8.46 8.18 2of5B1 SER 141 HA -0.01 0.31 0.84 -0.75 4.49 4.88 2of5B1 SER 141 HB2 0.01 0.01 0.18 -0.04 3.95 4.11 2of5B1 SER 141 HB3 0.02 0.18 0.08 -0.04 3.93 4.17 2of5B1 GLN 142 H -0.04 0.24 0.16 -0.55 8.47 8.28 2of5B1 GLN 142 HA -0.23 0.13 0.40 -0.75 4.36 3.91 2of5B1 GLN 142 HB2 -0.08 0.06 0.12 -0.04 2.15 2.21 2of5B1 GLN 142 HB3 -0.01 0.00 0.04 -0.04 2.02 2.01 2of5B1 GLN 142 HG2 -0.02 0.04 -0.00 -0.04 2.40 2.38 2of5B1 GLN 142 HG3 -0.35 -0.02 -0.04 -0.04 2.39 1.94 2of5B1 GLN 142 HE21 -0.39 0.02 -0.02 -0.04 6.97 6.54 2of5B1 GLN 142 HE22 -0.72 0.01 -0.01 -0.04 7.69 6.93 2of5B1 THR 143 H -0.00 0.04 -0.27 -0.55 8.28 7.50 2of5B1 THR 143 HA 0.19 0.13 0.41 -0.75 4.39 4.38 2of5B1 THR 143 HB 0.05 0.02 -0.05 -0.04 4.32 4.30 2of5B1 THR 143 HG23 0.09 0.02 -0.02 -0.04 1.22 1.27 2of5B1 ASP 144 H -0.00 0.09 -0.26 -0.55 8.40 7.68 2of5B1 ASP 144 HA 0.04 0.10 0.39 -0.75 4.63 4.40 2of5B1 ASP 144 HB2 0.00 0.14 0.17 -0.04 2.71 2.99 2of5B1 ASP 144 HB3 0.04 0.06 0.01 -0.04 2.70 2.77 2of5B1 ILE 145 H -0.08 0.34 -0.17 -0.55 8.25 7.79 2of5B1 ILE 145 HA 0.09 0.00 0.26 -0.75 4.18 3.79 2of5B1 ILE 145 HB -0.40 0.16 0.06 -0.04 1.89 1.67 2of5B1 ILE 145 HG12 -0.07 -0.02 -0.02 -0.04 1.49 1.34 2of5B1 ILE 145 HG13 -0.15 0.12 0.01 -0.04 1.21 1.14 2of5B1 ILE 145 HG23 -0.17 -0.01 -0.15 -0.04 0.93 0.56 2of5B1 ILE 145 HD13 -0.41 0.01 -0.06 -0.04 0.88 0.38 2of5B1 TYR 146 H -0.17 0.34 -0.32 -0.55 8.29 7.60 2of5B1 TYR 146 HA 0.04 0.01 0.36 -0.75 4.56 4.21 2of5B1 TYR 146 HB2 0.01 0.09 0.07 -0.04 3.06 3.18 2of5B1 TYR 146 HB3 0.01 -0.02 0.03 -0.04 2.98 2.96 2of5B1 TYR 146 HD2 0.00 -0.04 -0.03 -0.04 7.15 7.04 2of5B1 TYR 146 HE2 -0.02 -0.04 -0.06 -0.04 6.85 6.69 2of5B1 ARG 147 H 0.09 0.50 -0.39 -0.55 8.46 8.11 2of5B1 ARG 147 HA 0.05 0.02 0.46 -0.75 4.34 4.12 2of5B1 ARG 147 HB2 0.05 0.26 0.24 -0.04 1.90 2.40 2of5B1 ARG 147 HB3 0.02 -0.06 -0.01 -0.04 1.80 1.71 2of5B1 ARG 147 HG2 0.03 -0.04 0.01 -0.04 1.67 1.63 2of5B1 ARG 147 HG3 0.07 -0.02 -0.00 -0.04 1.67 1.67 2of5B1 ARG 147 HD2 0.05 0.06 -0.10 -0.04 3.22 3.19 2of5B1 ARG 147 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.17 2of5B1 CYS 148 H 0.08 0.36 -0.08 -0.55 8.50 8.31 2of5B1 CYS 148 HA -0.01 0.02 0.33 -0.75 4.58 4.17 2of5B1 CYS 148 HB2 0.22 0.02 0.14 -0.04 2.97 3.31 2of5B1 CYS 148 HB3 0.09 0.02 0.03 -0.04 2.97 3.07 2of5B1 LYS 149 H 0.17 0.52 -0.03 -0.55 8.42 8.53 2of5B1 LYS 149 HA 0.14 0.04 0.21 -0.75 4.32 3.96 2of5B1 LYS 149 HB2 0.18 0.03 0.08 -0.04 1.87 2.12 2of5B1 LYS 149 HB3 0.14 -0.02 -0.05 -0.04 1.79 1.81 2of5B1 LYS 149 HG2 0.29 -0.03 0.00 -0.04 1.46 1.68 2of5B1 LYS 149 HG3 0.23 0.11 -0.01 -0.04 1.46 1.75 2of5B1 LYS 149 HD2 0.20 -0.02 -0.07 -0.04 1.69 1.75 2of5B1 LYS 149 HD3 0.16 0.00 -0.04 -0.04 1.68 1.76 2of5B1 LYS 149 HE2 -0.03 -0.03 -0.07 -0.04 2.99 2.82 2of5B1 LYS 149 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 2of5B1 ALA 150 H 0.08 0.54 -0.37 -0.55 8.40 8.10 2of5B1 ALA 150 HA 0.01 -0.03 0.36 -0.75 4.34 3.92 2of5B1 ALA 150 HB3 0.02 -0.03 0.10 -0.04 1.41 1.46 2of5B1 ASN 151 H -0.06 0.78 -0.05 -0.55 8.53 8.65 2of5B1 ASN 151 HA -0.10 -0.02 0.51 -0.75 4.76 4.39 2of5B1 ASN 151 HB2 -0.29 0.12 0.13 -0.04 2.88 2.80 2of5B1 ASN 151 HB3 -0.41 -0.12 0.10 -0.04 2.79 2.33 2of5B1 ASN 151 HD21 -0.04 -0.10 -0.02 -0.04 7.03 6.83 2of5B1 ASN 151 HD22 -0.08 -0.04 -0.11 -0.04 7.74 7.47 2of5B1 HIS 152 H -0.01 0.43 -0.71 -0.55 8.41 7.57 2of5B1 HIS 152 HA 0.00 0.04 0.64 -0.75 4.63 4.56 2of5B1 HIS 152 HB2 -0.01 -0.01 -0.07 -0.04 3.26 3.14 2of5B1 HIS 152 HB3 -0.01 0.02 0.06 -0.04 3.20 3.23 2of5B1 HIS 152 HD2 0.01 0.08 0.11 -0.04 6.97 7.12 2of5B1 HIS 152 HE1 -0.00 -0.07 -0.05 -0.04 7.75 7.58 2of5B1 PRO 153 HA -0.07 0.06 0.37 -0.51 4.44 4.29 2of5B1 PRO 153 HB2 -0.67 -0.11 0.14 -0.04 2.28 1.61 2of5B1 PRO 153 HB3 -0.18 0.03 0.14 -0.04 2.02 1.98 2of5B1 PRO 153 HG2 -0.12 -0.10 0.10 -0.04 2.03 1.87 2of5B1 PRO 153 HG3 -0.09 0.01 0.08 -0.04 2.03 1.99 2of5B1 PRO 153 HD2 0.05 0.11 -0.10 -0.04 3.68 3.70 2of5B1 PRO 153 HD3 -0.02 0.44 0.05 -0.04 3.65 4.07 2of5B1 HIS 154 H -0.65 0.05 0.04 -0.55 8.41 7.30 2of5B1 HIS 154 HA 0.03 -0.03 0.44 -0.75 4.63 4.31 2of5B1 HIS 154 HB2 0.02 0.01 0.03 -0.04 3.26 3.28 2of5B1 HIS 154 HB3 0.02 -0.03 0.08 -0.04 3.20 3.22 2of5B1 HIS 154 HD2 0.03 0.03 0.06 -0.04 6.97 7.04 2of5B1 HIS 154 HE1 0.02 0.00 0.02 -0.04 7.75 7.74 2of5B1 ASN 155 H 0.07 0.02 0.16 -0.55 8.53 8.23 2of5B1 ASN 155 HA 0.01 -0.14 0.47 -0.75 4.76 4.35 2of5B1 ASN 155 HB2 0.02 -0.05 -0.18 -0.04 2.88 2.62 2of5B1 ASN 155 HB3 0.01 0.51 0.52 -0.04 2.79 3.80 2of5B1 ASN 155 HD21 -0.15 -0.06 0.02 -0.04 7.03 6.80 2of5B1 ASN 155 HD22 -0.13 0.19 0.04 -0.04 7.74 7.81 2of5B1 VAL 156 H -0.01 0.11 0.19 -0.55 8.24 7.97 2of5B1 VAL 156 HA -0.05 0.22 0.52 -0.75 4.13 4.06 2of5B1 VAL 156 HB -0.04 0.00 0.10 -0.04 2.12 2.14 2of5B1 VAL 156 HG13 -0.13 0.02 -0.06 -0.04 0.97 0.76 2of5B1 VAL 156 HG23 0.06 0.01 0.05 -0.04 0.95 1.03 2of5B1 GLN 157 H -0.09 0.05 -0.06 -0.55 8.47 7.82 2of5B1 GLN 157 HA -0.16 0.16 0.34 -0.75 4.36 3.94 2of5B1 GLN 157 HB2 -0.08 0.03 0.09 -0.04 2.15 2.15 2of5B1 GLN 157 HB3 -0.10 -0.07 0.06 -0.04 2.02 1.87 2of5B1 GLN 157 HG2 -0.07 0.01 -0.03 -0.04 2.40 2.27 2of5B1 GLN 157 HG3 -0.10 -0.01 -0.24 -0.04 2.39 2.00 2of5B1 GLN 157 HE21 -0.09 0.04 0.04 -0.04 6.97 6.92 2of5B1 GLN 157 HE22 -0.08 -0.05 -0.00 -0.04 7.69 7.52 2of5B1 SER 158 H -0.17 0.11 -0.22 -0.55 8.46 7.64 2of5B1 SER 158 HA -0.23 0.01 0.32 -0.75 4.49 3.83 2of5B1 SER 158 HB2 -0.35 0.09 0.06 -0.04 3.95 3.71 2of5B1 SER 158 HB3 -1.47 0.10 -0.09 -0.04 3.93 2.44 2of5B1 GLN 159 H -0.12 0.22 -0.45 -0.55 8.47 7.57 2of5B1 GLN 159 HA 0.18 0.05 0.30 -0.75 4.36 4.13 2of5B1 GLN 159 HB2 -0.30 0.07 0.14 -0.04 2.15 2.02 2of5B1 GLN 159 HB3 -0.06 -0.12 -0.12 -0.04 2.02 1.68 2of5B1 GLN 159 HG2 0.13 0.08 -0.20 -0.04 2.40 2.37 2of5B1 GLN 159 HG3 0.03 0.29 0.13 -0.04 2.39 2.80 2of5B1 GLN 159 HE21 0.10 -0.20 0.00 -0.04 6.97 6.83 2of5B1 GLN 159 HE22 0.08 0.63 -0.01 -0.04 7.69 8.36 2of5B1 VAL 160 H -0.55 0.65 -0.01 -0.55 8.24 7.78 2of5B1 VAL 160 HA -0.87 -0.03 0.27 -0.75 4.13 2.75 2of5B1 VAL 160 HB -0.33 0.10 0.04 -0.04 2.12 1.88 2of5B1 VAL 160 HG13 -0.01 -0.01 -0.03 -0.04 0.97 0.89 2of5B1 VAL 160 HG23 -1.44 0.08 0.03 -0.04 0.95 -0.41 2of5B1 VAL 161 H -0.12 0.38 -0.56 -0.55 8.24 7.40 2of5B1 VAL 161 HA 0.08 0.04 0.47 -0.75 4.13 3.97 2of5B1 VAL 161 HB -0.04 0.16 0.11 -0.04 2.12 2.31 2of5B1 VAL 161 HG13 0.03 -0.02 -0.22 -0.04 0.97 0.73 2of5B1 VAL 161 HG23 -0.05 0.00 -0.08 -0.04 0.95 0.78 2of5B1 GLU 162 H 0.06 0.57 0.06 -0.55 8.60 8.74 2of5B1 GLU 162 HA 0.09 -0.02 0.38 -0.75 4.29 3.99 2of5B1 GLU 162 HB2 0.20 0.10 0.14 -0.04 2.09 2.49 2of5B1 GLU 162 HB3 0.09 0.10 0.14 -0.04 1.99 2.28 2of5B1 GLU 162 HG2 0.05 -0.04 -0.15 -0.04 2.34 2.15 2of5B1 GLU 162 HG3 0.06 -0.07 0.03 -0.04 2.34 2.32 2of5B1 ALA 163 H 0.01 0.61 -0.28 -0.55 8.40 8.20 2of5B1 ALA 163 HA 0.06 -0.05 0.28 -0.75 4.34 3.87 2of5B1 ALA 163 HB3 0.06 0.06 -0.01 -0.04 1.41 1.49 2of5B1 PHE 164 H 0.21 0.40 -0.32 -0.55 8.34 8.08 2of5B1 PHE 164 HA 0.16 0.04 0.56 -0.75 4.62 4.63 2of5B1 PHE 164 HB2 0.01 0.09 0.13 -0.04 3.15 3.35 2of5B1 PHE 164 HB3 0.10 -0.06 -0.05 -0.04 3.06 3.02 2of5B1 PHE 164 HD2 -0.22 0.29 0.05 -0.04 7.28 7.36 2of5B1 PHE 164 HE2 -0.31 -0.01 -0.06 -0.04 7.38 6.96 2of5B1 PHE 164 HZ -0.15 -0.02 -0.09 -0.04 7.32 7.02 2of5B1 ILE 165 H 0.18 0.68 -0.03 -0.55 8.25 8.52 2of5B1 ILE 165 HA 0.14 0.02 0.42 -0.75 4.18 4.01 2of5B1 ILE 165 HB 0.09 0.07 0.14 -0.04 1.89 2.15 2of5B1 ILE 165 HG12 0.11 0.21 -0.08 -0.04 1.49 1.70 2of5B1 ILE 165 HG13 0.07 -0.04 -0.09 -0.04 1.21 1.10 2of5B1 ILE 165 HG23 0.06 -0.02 -0.08 -0.04 0.93 0.85 2of5B1 ILE 165 HD13 0.07 -0.01 -0.04 -0.04 0.88 0.85 2of5B1 ARG 166 H 0.11 0.72 -0.13 -0.55 8.46 8.60 2of5B1 ARG 166 HA 0.07 0.01 0.33 -0.75 4.34 4.00 2of5B1 ARG 166 HB2 0.10 0.13 0.13 -0.04 1.90 2.22 2of5B1 ARG 166 HB3 0.09 -0.07 -0.03 -0.04 1.80 1.75 2of5B1 ARG 166 HG2 0.07 0.03 0.06 -0.04 1.67 1.79 2of5B1 ARG 166 HG3 0.07 -0.03 -0.11 -0.04 1.67 1.55 2of5B1 ARG 166 HD2 0.06 -0.07 -0.03 -0.04 3.22 3.14 2of5B1 ARG 166 HD3 0.05 -0.02 -0.02 -0.04 3.22 3.19 2of5B1 TRP 167 H 0.23 0.46 -0.11 -0.55 7.97 8.00 2of5B1 TRP 167 HA -0.07 -0.01 0.28 -0.75 4.62 4.08 2of5B1 TRP 167 HB2 -0.24 -0.03 0.06 -0.04 3.23 2.98 2of5B1 TRP 167 HB3 -0.19 0.07 0.12 -0.04 3.23 3.19 2of5B1 TRP 167 HD1 -0.70 0.01 -0.20 -0.04 7.22 6.29 2of5B1 TRP 167 HE1 -0.48 0.12 0.02 -0.04 10.20 9.82 2of5B1 TRP 167 HE3 0.06 0.21 -0.05 -0.04 7.59 7.77 2of5B1 TRP 167 HZ2 -0.11 -0.03 -0.07 -0.04 7.44 7.18 2of5B1 TRP 167 HZ3 -0.03 -0.05 -0.06 -0.04 7.13 6.95 2of5B1 TRP 167 HH2 -0.13 0.09 -0.24 -0.04 7.19 6.87 2of5B1 ARG 168 H 0.12 0.38 -0.52 -0.55 8.46 7.89 2of5B1 ARG 168 HA -0.88 0.12 0.64 -0.75 4.34 3.47 2of5B1 ARG 168 HB2 -0.08 0.02 0.06 -0.04 1.90 1.86 2of5B1 ARG 168 HB3 0.01 0.03 0.12 -0.04 1.80 1.91 2of5B1 ARG 168 HG2 -0.21 -0.04 0.01 -0.04 1.67 1.38 2of5B1 ARG 168 HG3 -0.15 0.05 -0.00 -0.04 1.67 1.52 2of5B1 ARG 168 HD2 -0.03 0.03 -0.17 -0.04 3.22 3.01 2of5B1 ARG 168 HD3 -0.05 -0.08 -0.10 -0.04 3.22 2.95 2of5B1 GLN 169 H -0.01 0.63 0.02 -0.55 8.47 8.57 2of5B1 GLN 169 HA -0.04 0.01 0.54 -0.75 4.36 4.12 2of5B1 GLN 169 HB2 0.02 0.07 0.14 -0.04 2.15 2.34 2of5B1 GLN 169 HB3 0.01 -0.08 0.10 -0.04 2.02 2.00 2of5B1 GLN 169 HG2 -0.00 -0.07 0.02 -0.04 2.40 2.31 2of5B1 GLN 169 HG3 0.02 0.16 0.08 -0.04 2.39 2.60 2of5B1 GLN 169 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.89 2of5B1 GLN 169 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 2of5B1 ARG 170 H 0.02 0.34 -0.41 -0.55 8.46 7.86 2of5B1 ARG 170 HA 0.03 0.09 0.70 -0.75 4.34 4.41 2of5B1 ARG 170 HB2 0.15 -0.05 -0.03 -0.04 1.90 1.93 2of5B1 ARG 170 HB3 0.46 0.07 0.03 -0.04 1.80 2.32 2of5B1 ARG 170 HG2 -0.28 0.03 -0.26 -0.04 1.67 1.12 2of5B1 ARG 170 HG3 -0.04 -0.06 0.01 -0.04 1.67 1.55 2of5B1 ARG 170 HD2 0.59 0.07 -0.10 -0.04 3.22 3.74 2of5B1 ARG 170 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.11 2of5B1 PHE 171 H 0.14 0.39 -0.13 -0.55 8.34 8.19 2of5B1 PHE 171 HA -0.13 0.16 0.77 -0.75 4.62 4.67 2of5B1 PHE 171 HB2 -0.48 0.13 -0.10 -0.04 3.15 2.66 2of5B1 PHE 171 HB3 -0.18 -0.12 0.03 -0.04 3.06 2.75 2of5B1 PHE 171 HD2 -0.10 -0.16 -0.04 -0.04 7.28 6.93 2of5B1 PHE 171 HE2 0.06 -0.04 -0.02 -0.04 7.38 7.34 2of5B1 PHE 171 HZ 0.10 -0.08 0.18 -0.04 7.32 7.47 2of5B1 GLY 172 H -0.06 0.17 -0.51 -0.55 8.43 7.49 2of5B1 GLY 172 HA2 -0.10 0.15 0.32 -0.51 4.01 3.87 2of5B1 GLY 172 HA3 -0.05 -0.11 0.30 -0.51 4.01 3.63 2of5B1 LYS 173 H -0.04 0.05 0.13 -0.55 8.42 8.01 2of5B1 LYS 173 HA -0.04 0.02 0.37 -0.75 4.32 3.92 2of5B1 LYS 173 HB2 -0.01 0.02 0.06 -0.04 1.87 1.90 2of5B1 LYS 173 HB3 -0.02 -0.03 0.15 -0.04 1.79 1.85 2of5B1 LYS 173 HG2 -0.02 -0.00 0.10 -0.04 1.46 1.50 2of5B1 LYS 173 HG3 -0.00 0.03 0.06 -0.04 1.46 1.50 2of5B1 LYS 173 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 2of5B1 LYS 173 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.65 2of5B1 LYS 173 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 2of5B1 LYS 173 HE3 -0.00 0.02 0.02 -0.04 2.99 2.98 2of5B1 GLN 174 H -0.01 0.18 -0.05 -0.55 8.47 8.04 2of5B1 GLN 174 HA 0.02 -0.02 0.40 -0.75 4.36 4.00 2of5B1 GLN 174 HB2 0.12 0.13 0.11 -0.04 2.15 2.47 2of5B1 GLN 174 HB3 0.11 -0.05 0.22 -0.04 2.02 2.26 2of5B1 GLN 174 HG2 0.04 -0.04 0.06 -0.04 2.40 2.41 2of5B1 GLN 174 HG3 0.02 -0.05 0.09 -0.04 2.39 2.40 2of5B1 GLN 174 HE21 0.02 -0.01 0.03 -0.04 6.97 6.96 2of5B1 GLN 174 HE22 0.03 -0.02 0.03 -0.04 7.69 7.69 2of5B1 ALA 175 H -0.18 0.57 -0.83 -0.55 8.40 7.41 2of5B1 ALA 175 HA -0.49 0.09 0.75 -0.75 4.34 3.95 2of5B1 ALA 175 HB3 -1.19 -0.01 0.06 -0.04 1.41 0.24 2of5B1 THR 176 H 0.06 0.15 -0.35 -0.55 8.28 7.59 2of5B1 THR 176 HA 0.05 0.73 0.68 -0.75 4.39 5.10 2of5B1 THR 176 HB 0.13 0.02 0.19 -0.04 4.32 4.62 2of5B1 THR 176 HG23 0.05 0.04 -0.07 -0.04 1.22 1.20 2of5B1 PHE 177 H 0.28 0.33 0.15 -0.55 8.34 8.54 2of5B1 PHE 177 HA 0.12 0.05 0.44 -0.75 4.62 4.47 2of5B1 PHE 177 HB2 0.02 0.08 0.11 -0.04 3.15 3.31 2of5B1 PHE 177 HB3 0.04 -0.05 -0.03 -0.04 3.06 2.97 2of5B1 PHE 177 HD2 0.02 0.07 -0.03 -0.04 7.28 7.30 2of5B1 PHE 177 HE2 0.01 -0.00 -0.12 -0.04 7.38 7.22 2of5B1 PHE 177 HZ 0.01 -0.08 -0.02 -0.04 7.32 7.19 2of5B1 GLN 178 H 0.19 0.33 -0.14 -0.55 8.47 8.30 2of5B1 GLN 178 HA 0.12 0.01 0.42 -0.75 4.36 4.15 2of5B1 GLN 178 HB2 0.08 0.22 0.17 -0.04 2.15 2.58 2of5B1 GLN 178 HB3 0.11 -0.03 0.10 -0.04 2.02 2.16 2of5B1 GLN 178 HG2 0.06 0.02 -0.01 -0.04 2.40 2.42 2of5B1 GLN 178 HG3 0.08 0.00 -0.15 -0.04 2.39 2.27 2of5B1 GLN 178 HE21 -0.08 -0.01 0.03 -0.04 6.97 6.86 2of5B1 GLN 178 HE22 0.05 -0.03 0.04 -0.04 7.69 7.71 2of5B1 SER 179 H 0.18 0.18 -0.28 -0.55 8.46 7.99 2of5B1 SER 179 HA 0.14 0.01 0.36 -0.75 4.49 4.24 2of5B1 SER 179 HB2 0.49 0.21 0.08 -0.04 3.95 4.69 2of5B1 SER 179 HB3 0.32 0.02 0.04 -0.04 3.93 4.27 2of5B1 LEU 180 H 0.13 0.36 -0.20 -0.55 8.37 8.12 2of5B1 LEU 180 HA -0.15 0.01 0.36 -0.75 4.35 3.82 2of5B1 LEU 180 HB2 0.06 0.09 0.13 -0.04 1.64 1.89 2of5B1 LEU 180 HB3 -0.08 -0.06 -0.02 -0.04 1.64 1.44 2of5B1 LEU 180 HG 0.00 0.19 -0.02 -0.04 1.64 1.78 2of5B1 LEU 180 HD13 -0.27 -0.02 -0.03 -0.04 0.93 0.56 2of5B1 LEU 180 HD23 -0.59 -0.01 -0.07 -0.04 0.89 0.18 2of5B1 HIS 181 H 0.19 0.77 -0.13 -0.55 8.41 8.70 2of5B1 HIS 181 HA 0.02 -0.05 0.36 -0.75 4.63 4.21 2of5B1 HIS 181 HB2 0.07 0.03 0.14 -0.04 3.26 3.46 2of5B1 HIS 181 HB3 0.05 0.12 0.20 -0.04 3.20 3.52 2of5B1 HIS 181 HD2 0.02 -0.01 0.00 -0.04 6.97 6.94 2of5B1 HIS 181 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.67 2of5B1 ASN 182 H 0.16 0.54 -0.08 -0.55 8.53 8.61 2of5B1 ASN 182 HA 0.13 -0.05 0.40 -0.75 4.76 4.49 2of5B1 ASN 182 HB2 0.07 0.16 0.17 -0.04 2.88 3.24 2of5B1 ASN 182 HB3 0.06 -0.04 0.03 -0.04 2.79 2.79 2of5B1 ASN 182 HD21 0.06 -0.04 0.01 -0.04 7.03 7.02 2of5B1 ASN 182 HD22 0.06 -0.01 0.03 -0.04 7.74 7.78 2of5B1 GLY 183 H 0.00 0.65 -0.09 -0.55 8.43 8.45 2of5B1 GLY 183 HA2 -0.04 0.00 0.31 -0.51 4.01 3.77 2of5B1 GLY 183 HA3 -0.08 0.05 0.27 -0.51 4.01 3.74 2of5B1 LEU 184 H -0.07 0.62 -0.06 -0.55 8.37 8.31 2of5B1 LEU 184 HA -0.06 -0.06 0.20 -0.75 4.35 3.68 2of5B1 LEU 184 HB2 -0.17 0.15 0.11 -0.04 1.64 1.70 2of5B1 LEU 184 HB3 -0.12 0.03 -0.19 -0.04 1.64 1.31 2of5B1 LEU 184 HG -0.08 0.07 -0.02 -0.04 1.64 1.57 2of5B1 LEU 184 HD13 -0.11 -0.02 -0.09 -0.04 0.93 0.66 2of5B1 LEU 184 HD23 -0.05 -0.02 -0.12 -0.04 0.89 0.66 2of5B1 ARG 185 H -0.10 0.50 -0.24 -0.55 8.46 8.08 2of5B1 ARG 185 HA -0.05 -0.08 0.44 -0.75 4.34 3.90 2of5B1 ARG 185 HB2 -0.03 0.15 0.23 -0.04 1.90 2.22 2of5B1 ARG 185 HB3 0.01 0.02 0.19 -0.04 1.80 1.98 2of5B1 ARG 185 HG2 0.02 -0.04 0.02 -0.04 1.67 1.63 2of5B1 ARG 185 HG3 -0.01 -0.06 0.08 -0.04 1.67 1.64 2of5B1 ARG 185 HD2 0.16 -0.01 0.01 -0.04 3.22 3.34 2of5B1 ARG 185 HD3 0.12 0.01 0.02 -0.04 3.22 3.33 2of5B1 ALA 186 H -0.01 0.96 0.16 -0.55 8.40 8.96 2of5B1 ALA 186 HA -0.01 -0.11 0.36 -0.75 4.34 3.83 2of5B1 ALA 186 HB3 -0.02 -0.01 0.11 -0.04 1.41 1.46 2of5B1 VAL 187 H -0.04 0.68 -0.33 -0.55 8.24 8.00 2of5B1 VAL 187 HA -0.04 0.05 0.64 -0.75 4.13 4.03 2of5B1 VAL 187 HB -0.05 -0.03 -0.15 -0.04 2.12 1.85 2of5B1 VAL 187 HG13 -0.03 0.02 -0.17 -0.04 0.97 0.74 2of5B1 VAL 187 HG23 -0.05 -0.02 0.04 -0.04 0.95 0.88 2of5B1 GLU 188 H -0.03 0.57 -0.41 -0.55 8.60 8.19 2of5B1 GLU 188 HA -0.02 -0.02 0.40 -0.75 4.29 3.89 2of5B1 GLU 188 HB2 -0.02 0.06 -0.03 -0.04 2.09 2.06 2of5B1 GLU 188 HB3 -0.02 -0.11 0.13 -0.04 1.99 1.95 2of5B1 GLU 188 HG2 -0.02 0.18 0.01 -0.04 2.34 2.47 2of5B1 GLU 188 HG3 -0.02 -0.05 -0.05 -0.04 2.34 2.18 2of5B1 VAL 189 H -0.04 0.37 0.03 -0.55 8.24 8.04 2of5B1 VAL 189 HA -0.03 0.01 0.59 -0.75 4.13 3.94 2of5B1 VAL 189 HB -0.04 0.10 -0.17 -0.04 2.12 1.96 2of5B1 VAL 189 HG13 -0.05 -0.03 -0.23 -0.04 0.97 0.62 2of5B1 VAL 189 HG23 -0.02 0.06 -0.07 -0.04 0.95 0.88 2of5B1 ASP 190 H -0.05 0.12 0.08 -0.55 8.40 8.01 2of5B1 ASP 190 HA -0.06 0.12 0.37 -0.75 4.63 4.31 2of5B1 ASP 190 HB2 -0.05 0.06 0.15 -0.04 2.71 2.84 2of5B1 ASP 190 HB3 -0.08 -0.01 0.16 -0.04 2.70 2.73 2of5B1 PRO 191 HA -0.25 0.12 0.43 -0.51 4.44 4.24 2of5B1 PRO 191 HB2 -0.15 -0.03 0.03 -0.04 2.28 2.08 2of5B1 PRO 191 HB3 -1.09 0.07 0.15 -0.04 2.02 1.10 2of5B1 PRO 191 HG2 -0.08 0.01 0.09 -0.04 2.03 2.00 2of5B1 PRO 191 HG3 -0.20 0.15 0.08 -0.04 2.03 2.02 2of5B1 PRO 191 HD2 -0.05 0.02 0.20 -0.04 3.68 3.80 2of5B1 PRO 191 HD3 -0.07 0.25 0.16 -0.04 3.65 3.94 2of5B1 SER 192 H -0.10 0.09 -0.56 -0.55 8.46 7.34 2of5B1 SER 192 HA -0.04 0.09 0.41 -0.75 4.49 4.20 2of5B1 SER 192 HB2 -0.09 0.01 0.06 -0.04 3.95 3.89 2of5B1 SER 192 HB3 -0.05 0.02 0.04 -0.04 3.93 3.90 2of5B1 LEU 193 H -0.15 0.46 -0.37 -0.55 8.37 7.76 2of5B1 LEU 193 HA -0.23 0.02 0.30 -0.75 4.35 3.69 2of5B1 LEU 193 HB2 -0.10 0.11 0.02 -0.04 1.64 1.62 2of5B1 LEU 193 HB3 -0.07 0.02 -0.17 -0.04 1.64 1.38 2of5B1 LEU 193 HG -0.11 0.01 0.01 -0.04 1.64 1.51 2of5B1 LEU 193 HD13 -0.05 0.03 -0.10 -0.04 0.93 0.76 2of5B1 LEU 193 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.76 2of5B1 LEU 194 H -0.05 0.32 -0.35 -0.55 8.37 7.75 2of5B1 LEU 194 HA 0.05 0.06 0.36 -0.75 4.35 4.07 2of5B1 LEU 194 HB2 0.06 0.11 0.04 -0.04 1.64 1.81 2of5B1 LEU 194 HB3 0.10 -0.02 -0.05 -0.04 1.64 1.62 2of5B1 LEU 194 HG 0.01 -0.01 -0.06 -0.04 1.64 1.54 2of5B1 LEU 194 HD13 0.18 -0.01 -0.06 -0.04 0.93 1.00 2of5B1 LEU 194 HD23 0.22 -0.01 -0.05 -0.04 0.89 1.02 2of5B1 LEU 195 H -0.01 0.24 -0.32 -0.55 8.37 7.74 2of5B1 LEU 195 HA 0.02 0.06 0.42 -0.75 4.35 4.10 2of5B1 LEU 195 HB2 0.04 -0.03 0.21 -0.04 1.64 1.81 2of5B1 LEU 195 HB3 0.16 0.00 -0.01 -0.04 1.64 1.75 2of5B1 LEU 195 HG 0.04 -0.04 0.02 -0.04 1.64 1.63 2of5B1 LEU 195 HD13 0.06 -0.02 -0.00 -0.04 0.93 0.93 2of5B1 LEU 195 HD23 0.04 0.01 0.05 -0.04 0.89 0.94 2of5B1 HIS 196 H 0.09 0.39 -0.13 -0.55 8.41 8.22 2of5B1 HIS 196 HA -0.01 0.05 0.34 -0.75 4.63 4.25 2of5B1 HIS 196 HB2 -0.01 0.11 0.05 -0.04 3.26 3.37 2of5B1 HIS 196 HB3 -0.01 -0.03 -0.04 -0.04 3.20 3.08 2of5B1 HIS 196 HD2 -0.00 -0.04 -0.13 -0.04 6.97 6.75 2of5B1 HIS 196 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.64 2of5B1 MET 197 H 0.06 0.38 -0.33 -0.55 8.47 8.03 2of5B1 MET 197 HA 0.03 0.11 0.71 -0.75 4.52 4.62 2of5B1 MET 197 HB2 0.02 -0.08 0.12 -0.04 2.15 2.16 2of5B1 MET 197 HB3 0.02 0.02 -0.02 -0.04 2.03 2.01 2of5B1 MET 197 HG2 0.02 -0.02 -0.05 -0.04 2.63 2.55 2of5B1 MET 197 HG3 0.05 0.20 -0.08 -0.04 2.56 2.69 2of5B1 MET 197 HE3 0.01 -0.05 0.02 -0.04 2.10 2.05 2of5B1 LEU 198 H 0.02 0.38 -0.78 -0.55 8.37 7.46 2of5B1 LEU 198 HA -0.02 0.04 0.76 -0.75 4.35 4.38 2of5B1 LEU 198 HB2 -0.06 0.15 0.21 -0.04 1.64 1.91 2of5B1 LEU 198 HB3 -0.10 -0.10 0.10 -0.04 1.64 1.50 2of5B1 LEU 198 HG -0.05 0.09 -0.24 -0.04 1.64 1.40 2of5B1 LEU 198 HD13 -0.52 -0.05 -0.07 -0.04 0.93 0.25 2of5B1 LEU 198 HD23 -0.10 0.01 0.04 -0.04 0.89 0.80 2of5B1 GLU 199 H -0.01 0.09 -0.18 -0.55 8.60 7.96 2of5B1 GLU 199 HA -0.01 0.16 0.46 -0.75 4.29 4.15 2of5B1 GLU 199 HB2 -0.01 0.02 -0.04 -0.04 2.09 2.02 2of5B1 GLU 199 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.94 2of5B1 GLU 199 HG2 -0.01 0.07 -0.03 -0.04 2.34 2.33 2of5B1 GLU 199 HG3 0.00 -0.01 -0.69 -0.04 2.34 1.61