============================================================================= 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 3 0.840 14.761 0.919 6.834 -99.200 -91.000 PHE 4 1.000 11.997 6.345 2.598 -99.200 -91.000 HIS 19 0.900 25.413 26.912 19.260 -99.200 -91.000 TRP 20 1.040 27.597 25.446 15.663 -99.200 -91.000 TRP6 20 1.020 29.495 24.782 16.912 -99.200 -91.000 PHE 46 1.000 22.386 32.384 1.420 -99.200 -91.000 HIS 58 0.900 34.341 35.410 3.330 -99.200 -91.000 TYR 76 0.840 31.501 32.879 -0.492 -99.200 -91.000 HIS 80 0.900 25.336 28.278 -6.558 -99.200 -91.000 PHE 87 1.000 35.837 23.315 -3.862 -99.200 -91.000 TRP 92 1.040 38.571 17.445 6.023 -99.200 -91.000 TRP6 92 1.020 38.128 18.798 7.913 -99.200 -91.000 TRP 95 1.040 41.591 27.086 2.184 -99.200 -91.000 TRP6 95 1.020 39.447 28.057 2.498 -99.200 -91.000 PHE 102 1.000 34.231 29.946 3.116 -99.200 -91.000 PHE 106 1.000 28.391 30.717 3.863 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i8bB1 ASN 135 HA -0.09 -0.02 0.16 -0.75 4.76 4.05 2i8bB1 ASN 135 HB2 -0.02 -0.02 0.04 -0.04 2.88 2.83 2i8bB1 ASN 135 HB3 -0.02 -0.02 -0.11 -0.04 2.79 2.60 2i8bB1 ASN 135 HD21 -0.01 0.00 -0.00 -0.04 7.03 6.98 2i8bB1 ASN 135 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.68 2i8bB1 LEU 136 H -0.04 0.15 0.04 -0.55 8.37 7.97 2i8bB1 LEU 136 HA 0.03 0.04 0.40 -0.75 4.35 4.07 2i8bB1 LEU 136 HB2 0.02 0.01 -0.09 -0.04 1.64 1.54 2i8bB1 LEU 136 HB3 0.09 -0.07 -0.07 -0.04 1.64 1.55 2i8bB1 LEU 136 HG 0.02 0.00 0.01 -0.04 1.64 1.63 2i8bB1 LEU 136 HD13 0.04 0.01 0.00 -0.04 0.93 0.94 2i8bB1 LEU 136 HD23 0.07 0.00 -0.02 -0.04 0.89 0.89 2i8bB1 TYR 137 H 0.21 0.09 0.16 -0.55 8.29 8.19 2i8bB1 TYR 137 HA -0.17 0.16 0.58 -0.75 4.56 4.38 2i8bB1 TYR 137 HB2 -0.18 -0.05 0.14 -0.04 3.06 2.94 2i8bB1 TYR 137 HB3 -0.56 0.01 0.03 -0.04 2.98 2.42 2i8bB1 TYR 137 HD2 -0.11 -0.02 0.06 -0.04 7.15 7.03 2i8bB1 TYR 137 HE2 -0.05 -0.01 0.00 -0.04 6.85 6.76 2i8bB1 PHE 138 H 0.22 0.04 -0.09 -0.55 8.34 7.97 2i8bB1 PHE 138 HA 0.04 0.20 0.92 -0.75 4.62 5.02 2i8bB1 PHE 138 HB2 0.04 -0.04 0.15 -0.04 3.15 3.25 2i8bB1 PHE 138 HB3 0.03 0.06 0.03 -0.04 3.06 3.14 2i8bB1 PHE 138 HD2 0.05 -0.01 0.00 -0.04 7.28 7.28 2i8bB1 PHE 138 HE2 0.01 0.00 -0.02 -0.04 7.38 7.33 2i8bB1 PHE 138 HZ -0.00 0.00 -0.02 -0.04 7.32 7.25 2i8bB1 GLN 139 H 0.04 0.21 -0.07 -0.55 8.47 8.10 2i8bB1 GLN 139 HA 0.04 0.03 0.38 -0.75 4.36 4.06 2i8bB1 GLN 139 HB2 0.01 -0.00 -0.02 -0.04 2.15 2.09 2i8bB1 GLN 139 HB3 0.00 0.01 0.02 -0.04 2.02 2.02 2i8bB1 GLN 139 HG2 -0.04 0.06 -0.19 -0.04 2.40 2.19 2i8bB1 GLN 139 HG3 -0.04 0.00 -0.03 -0.04 2.39 2.28 2i8bB1 GLN 139 HE21 -0.05 -0.00 0.00 -0.04 6.97 6.89 2i8bB1 GLN 139 HE22 -0.07 0.32 -0.03 -0.04 7.69 7.88 2i8bB1 GLY 140 H 0.02 0.08 0.12 -0.55 8.43 8.10 2i8bB1 GLY 140 HA2 0.03 0.02 0.42 -0.51 4.01 3.97 2i8bB1 GLY 140 HA3 0.02 0.01 0.33 -0.51 4.01 3.86 2i8bB1 ALA 141 H 0.02 0.06 0.15 -0.55 8.40 8.09 2i8bB1 ALA 141 HA 0.02 0.08 0.49 -0.75 4.34 4.17 2i8bB1 ALA 141 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 2i8bB1 ILE 142 H 0.01 0.13 0.13 -0.55 8.25 7.97 2i8bB1 ILE 142 HA 0.01 0.06 0.73 -0.75 4.18 4.23 2i8bB1 ILE 142 HB 0.01 0.01 0.15 -0.04 1.89 2.01 2i8bB1 ILE 142 HG12 0.01 0.01 -0.01 -0.04 1.49 1.46 2i8bB1 ILE 142 HG13 0.01 0.03 0.00 -0.04 1.21 1.21 2i8bB1 ILE 142 HG23 0.02 0.01 -0.12 -0.04 0.93 0.79 2i8bB1 ILE 142 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 2i8bB1 THR 143 H 0.01 0.07 0.12 -0.55 8.28 7.94 2i8bB1 THR 143 HA 0.01 0.21 0.52 -0.75 4.39 4.37 2i8bB1 THR 143 HB 0.01 -0.06 0.16 -0.04 4.32 4.39 2i8bB1 THR 143 HG23 0.01 0.07 0.00 -0.04 1.22 1.26 2i8bB1 LEU 144 H 0.01 0.19 0.15 -0.55 8.37 8.17 2i8bB1 LEU 144 HA 0.00 0.16 0.50 -0.75 4.35 4.26 2i8bB1 LEU 144 HB2 -0.00 0.07 0.14 -0.04 1.64 1.81 2i8bB1 LEU 144 HB3 0.01 -0.07 0.15 -0.04 1.64 1.68 2i8bB1 LEU 144 HG 0.01 -0.01 -0.19 -0.04 1.64 1.41 2i8bB1 LEU 144 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 2i8bB1 LEU 144 HD23 0.01 0.02 0.00 -0.04 0.89 0.87 2i8bB1 LEU 145 H 0.01 0.09 -0.06 -0.55 8.37 7.87 2i8bB1 LEU 145 HA 0.02 0.13 0.39 -0.75 4.35 4.14 2i8bB1 LEU 145 HB2 0.01 -0.01 0.12 -0.04 1.64 1.72 2i8bB1 LEU 145 HB3 0.02 -0.00 0.01 -0.04 1.64 1.62 2i8bB1 LEU 145 HG 0.01 0.03 0.03 -0.04 1.64 1.68 2i8bB1 LEU 145 HD13 0.01 0.01 -0.03 -0.04 0.93 0.89 2i8bB1 LEU 145 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 2i8bB1 THR 146 H 0.02 0.02 -0.26 -0.55 8.28 7.51 2i8bB1 THR 146 HA 0.03 0.06 0.31 -0.75 4.39 4.04 2i8bB1 THR 146 HB 0.02 0.01 0.10 -0.04 4.32 4.41 2i8bB1 THR 146 HG23 0.03 0.02 -0.06 -0.04 1.22 1.18 2i8bB1 LEU 147 H 0.03 0.47 -0.26 -0.55 8.37 8.06 2i8bB1 LEU 147 HA 0.06 0.01 0.39 -0.75 4.35 4.05 2i8bB1 LEU 147 HB2 0.02 0.09 0.06 -0.04 1.64 1.77 2i8bB1 LEU 147 HB3 0.02 0.08 0.12 -0.04 1.64 1.82 2i8bB1 LEU 147 HG 0.05 0.00 -0.07 -0.04 1.64 1.59 2i8bB1 LEU 147 HD13 0.03 -0.00 0.02 -0.04 0.93 0.93 2i8bB1 LEU 147 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 2i8bB1 ILE 148 H 0.04 0.56 -0.11 -0.55 8.25 8.19 2i8bB1 ILE 148 HA 0.08 0.08 0.50 -0.75 4.18 4.08 2i8bB1 ILE 148 HB 0.04 0.03 0.14 -0.04 1.89 2.06 2i8bB1 ILE 148 HG12 0.03 0.12 0.05 -0.04 1.49 1.65 2i8bB1 ILE 148 HG13 0.04 -0.03 -0.01 -0.04 1.21 1.16 2i8bB1 ILE 148 HG23 0.05 -0.00 -0.08 -0.04 0.93 0.86 2i8bB1 ILE 148 HD13 0.05 0.01 -0.07 -0.04 0.88 0.83 2i8bB1 LYS 149 H 0.05 0.64 0.03 -0.55 8.42 8.58 2i8bB1 LYS 149 HA 0.06 0.03 0.46 -0.75 4.32 4.12 2i8bB1 LYS 149 HB2 0.04 0.06 0.14 -0.04 1.87 2.07 2i8bB1 LYS 149 HB3 0.04 -0.03 -0.03 -0.04 1.79 1.73 2i8bB1 LYS 149 HG2 0.03 0.00 0.04 -0.04 1.46 1.50 2i8bB1 LYS 149 HG3 0.03 0.03 0.03 -0.04 1.46 1.51 2i8bB1 LYS 149 HD2 0.02 -0.06 -0.06 -0.04 1.69 1.54 2i8bB1 LYS 149 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 2i8bB1 LYS 149 HE2 0.01 0.01 -0.01 -0.04 2.99 2.97 2i8bB1 LYS 149 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 2i8bB1 THR 150 H 0.10 0.57 -0.27 -0.55 8.28 8.13 2i8bB1 THR 150 HA 0.22 -0.01 0.48 -0.75 4.39 4.32 2i8bB1 THR 150 HB 0.14 0.12 0.15 -0.04 4.32 4.68 2i8bB1 THR 150 HG23 0.26 -0.02 -0.07 -0.04 1.22 1.34 2i8bB1 ALA 151 H 0.16 0.58 -0.02 -0.55 8.40 8.57 2i8bB1 ALA 151 HA 0.24 -0.02 0.44 -0.75 4.34 4.25 2i8bB1 ALA 151 HB3 0.16 0.04 0.12 -0.04 1.41 1.68 2i8bB1 GLU 152 H 0.12 0.64 -0.18 -0.55 8.60 8.63 2i8bB1 GLU 152 HA 0.07 0.04 0.34 -0.75 4.29 3.99 2i8bB1 GLU 152 HB2 0.06 0.03 0.09 -0.04 2.09 2.23 2i8bB1 GLU 152 HB3 0.07 0.06 0.14 -0.04 1.99 2.22 2i8bB1 GLU 152 HG2 0.02 -0.01 -0.25 -0.04 2.34 2.06 2i8bB1 GLU 152 HG3 0.03 -0.00 -0.00 -0.04 2.34 2.33 2i8bB1 HIS 153 H 0.17 0.48 -0.18 -0.55 8.41 8.33 2i8bB1 HIS 153 HA -0.12 -0.00 0.37 -0.75 4.63 4.13 2i8bB1 HIS 153 HB2 -0.09 0.00 0.14 -0.04 3.26 3.27 2i8bB1 HIS 153 HB3 -0.07 0.14 0.21 -0.04 3.20 3.43 2i8bB1 HIS 153 HD2 -0.18 -0.00 0.02 -0.04 6.97 6.75 2i8bB1 HIS 153 HE1 -0.87 -0.05 -0.06 -0.04 7.75 6.73 2i8bB1 TRP 154 H 0.30 0.53 -0.15 -0.55 7.97 8.10 2i8bB1 TRP 154 HA -0.07 -0.00 0.44 -0.75 4.62 4.23 2i8bB1 TRP 154 HB2 0.09 0.13 0.09 -0.04 3.23 3.50 2i8bB1 TRP 154 HB3 0.06 -0.04 0.01 -0.04 3.23 3.22 2i8bB1 TRP 154 HD1 0.16 0.21 0.02 -0.04 7.22 7.57 2i8bB1 TRP 154 HE1 0.10 -0.04 -0.03 -0.04 10.20 10.19 2i8bB1 TRP 154 HE3 0.03 0.03 -0.01 -0.04 7.59 7.60 2i8bB1 TRP 154 HZ2 0.09 -0.03 -0.04 -0.04 7.44 7.43 2i8bB1 TRP 154 HZ3 0.04 -0.04 -0.06 -0.04 7.13 7.03 2i8bB1 TRP 154 HH2 0.07 -0.06 -0.03 -0.04 7.19 7.13 2i8bB1 ALA 155 H 0.15 0.59 -0.14 -0.55 8.40 8.46 2i8bB1 ALA 155 HA 0.11 -0.01 0.45 -0.75 4.34 4.14 2i8bB1 ALA 155 HB3 0.06 0.03 -0.01 -0.04 1.41 1.45 2i8bB1 ARG 156 H -0.07 0.28 -0.50 -0.55 8.46 7.63 2i8bB1 ARG 156 HA -0.04 0.09 0.52 -0.75 4.34 4.16 2i8bB1 ARG 156 HB2 -0.17 0.17 0.07 -0.04 1.90 1.93 2i8bB1 ARG 156 HB3 -0.10 -0.11 0.07 -0.04 1.80 1.61 2i8bB1 ARG 156 HG2 -0.04 -0.05 -0.02 -0.04 1.67 1.52 2i8bB1 ARG 156 HG3 -0.04 0.17 -0.00 -0.04 1.67 1.76 2i8bB1 ARG 156 HD2 -0.05 -0.07 -0.01 -0.04 3.22 3.05 2i8bB1 ARG 156 HD3 -0.03 -0.03 -0.03 -0.04 3.22 3.09 2i8bB1 GLN 157 H -0.08 0.29 -0.29 -0.55 8.47 7.84 2i8bB1 GLN 157 HA -0.12 0.04 0.59 -0.75 4.36 4.11 2i8bB1 GLN 157 HB2 0.11 0.04 -0.03 -0.04 2.15 2.23 2i8bB1 GLN 157 HB3 -0.09 -0.06 -0.05 -0.04 2.02 1.78 2i8bB1 GLN 157 HG2 -0.63 0.25 0.14 -0.04 2.40 2.11 2i8bB1 GLN 157 HG3 -1.15 -0.10 -0.05 -0.04 2.39 1.05 2i8bB1 GLN 157 HE21 -0.48 -0.09 -0.05 -0.04 6.97 6.31 2i8bB1 GLN 157 HE22 -0.71 0.46 0.05 -0.04 7.69 7.45 2i8bB1 ASP 158 H -0.02 0.14 0.14 -0.55 8.40 8.11 2i8bB1 ASP 158 HA 0.04 0.14 0.79 -0.75 4.63 4.84 2i8bB1 ASP 158 HB2 0.00 0.09 0.14 -0.04 2.71 2.91 2i8bB1 ASP 158 HB3 0.01 -0.01 0.22 -0.04 2.70 2.88 2i8bB1 ILE 159 H 0.09 0.31 0.07 -0.55 8.25 8.17 2i8bB1 ILE 159 HA 0.18 0.14 0.62 -0.75 4.18 4.36 2i8bB1 ILE 159 HB 0.14 -0.05 0.10 -0.04 1.89 2.04 2i8bB1 ILE 159 HG12 0.11 0.13 0.06 -0.04 1.49 1.75 2i8bB1 ILE 159 HG13 0.08 -0.04 -0.13 -0.04 1.21 1.07 2i8bB1 ILE 159 HG23 0.38 0.06 -0.14 -0.04 0.93 1.19 2i8bB1 ILE 159 HD13 0.09 0.04 -0.00 -0.04 0.88 0.96 2i8bB1 ARG 160 H 0.05 0.08 -0.23 -0.55 8.46 7.81 2i8bB1 ARG 160 HA 0.02 0.10 0.39 -0.75 4.34 4.10 2i8bB1 ARG 160 HB2 0.02 -0.01 0.03 -0.04 1.90 1.90 2i8bB1 ARG 160 HB3 0.01 0.02 0.00 -0.04 1.80 1.80 2i8bB1 ARG 160 HG2 0.00 0.03 0.05 -0.04 1.67 1.71 2i8bB1 ARG 160 HG3 0.02 -0.04 0.06 -0.04 1.67 1.67 2i8bB1 ARG 160 HD2 0.00 -0.00 0.01 -0.04 3.22 3.18 2i8bB1 ARG 160 HD3 0.00 0.04 0.01 -0.04 3.22 3.23 2i8bB1 THR 161 H 0.05 0.11 -0.36 -0.55 8.28 7.53 2i8bB1 THR 161 HA 0.03 0.27 0.93 -0.75 4.39 4.86 2i8bB1 THR 161 HB 0.03 -0.01 0.14 -0.04 4.32 4.45 2i8bB1 THR 161 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.06 2i8bB1 ILE 162 H 0.08 0.33 -0.26 -0.55 8.25 7.85 2i8bB1 ILE 162 HA 0.10 0.08 0.55 -0.75 4.18 4.15 2i8bB1 ILE 162 HB 0.13 -0.13 0.11 -0.04 1.89 1.96 2i8bB1 ILE 162 HG12 0.09 0.37 0.10 -0.04 1.49 2.01 2i8bB1 ILE 162 HG13 0.06 0.04 -0.22 -0.04 1.21 1.05 2i8bB1 ILE 162 HG23 0.28 -0.01 0.01 -0.04 0.93 1.17 2i8bB1 ILE 162 HD13 -0.03 -0.04 -0.13 -0.04 0.88 0.64 2i8bB1 GLU 163 H 0.08 0.07 0.15 -0.55 8.60 8.35 2i8bB1 GLU 163 HA 0.05 0.15 0.48 -0.75 4.29 4.22 2i8bB1 GLU 163 HB2 0.04 -0.04 0.13 -0.04 2.09 2.18 2i8bB1 GLU 163 HB3 0.04 -0.15 0.10 -0.04 1.99 1.93 2i8bB1 GLU 163 HG2 0.04 0.04 0.09 -0.04 2.34 2.46 2i8bB1 GLU 163 HG3 0.05 0.07 0.10 -0.04 2.34 2.52 2i8bB1 ASP 164 H 0.08 0.19 0.18 -0.55 8.40 8.30 2i8bB1 ASP 164 HA 0.24 0.17 0.50 -0.75 4.63 4.78 2i8bB1 ASP 164 HB2 0.14 -0.04 0.17 -0.04 2.71 2.93 2i8bB1 ASP 164 HB3 0.34 0.05 -0.01 -0.04 2.70 3.04 2i8bB1 SER 165 H 0.02 0.09 -0.07 -0.55 8.46 7.96 2i8bB1 SER 165 HA -0.12 0.11 0.34 -0.75 4.49 4.07 2i8bB1 SER 165 HB2 -0.06 0.07 0.03 -0.04 3.95 3.95 2i8bB1 SER 165 HB3 -0.02 0.03 0.10 -0.04 3.93 4.00 2i8bB1 LYS 166 H -0.03 0.06 -0.37 -0.55 8.42 7.53 2i8bB1 LYS 166 HA -0.17 0.10 0.56 -0.75 4.32 4.05 2i8bB1 LYS 166 HB2 -0.03 -0.05 0.07 -0.04 1.87 1.81 2i8bB1 LYS 166 HB3 -0.26 0.08 -0.05 -0.04 1.79 1.52 2i8bB1 LYS 166 HG2 -0.14 0.05 0.01 -0.04 1.46 1.33 2i8bB1 LYS 166 HG3 -0.03 -0.05 -0.06 -0.04 1.46 1.28 2i8bB1 LYS 166 HD2 0.12 -0.07 0.02 -0.04 1.69 1.72 2i8bB1 LYS 166 HD3 0.28 0.06 -0.01 -0.04 1.68 1.97 2i8bB1 LYS 166 HE2 0.17 0.03 -0.02 -0.04 2.99 3.13 2i8bB1 LYS 166 HE3 0.08 -0.03 -0.02 -0.04 2.99 2.99 2i8bB1 LEU 167 H -0.01 0.43 -0.17 -0.55 8.37 8.07 2i8bB1 LEU 167 HA -0.04 0.05 0.40 -0.75 4.35 4.01 2i8bB1 LEU 167 HB2 0.14 0.13 0.16 -0.04 1.64 2.03 2i8bB1 LEU 167 HB3 0.40 0.03 -0.02 -0.04 1.64 2.01 2i8bB1 LEU 167 HG 0.09 0.07 -0.04 -0.04 1.64 1.72 2i8bB1 LEU 167 HD13 0.15 -0.01 -0.04 -0.04 0.93 0.99 2i8bB1 LEU 167 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.89 2i8bB1 ARG 168 H -0.21 0.54 -0.25 -0.55 8.46 7.99 2i8bB1 ARG 168 HA -0.60 0.05 0.38 -0.75 4.34 3.42 2i8bB1 ARG 168 HB2 -1.35 0.03 0.06 -0.04 1.90 0.59 2i8bB1 ARG 168 HB3 -0.49 0.11 0.11 -0.04 1.80 1.48 2i8bB1 ARG 168 HG2 -0.69 -0.02 -0.04 -0.04 1.67 0.88 2i8bB1 ARG 168 HG3 -0.51 -0.03 -0.17 -0.04 1.67 0.92 2i8bB1 ARG 168 HD2 -1.09 -0.01 0.05 -0.04 3.22 2.13 2i8bB1 ARG 168 HD3 -2.72 0.03 -0.01 -0.04 3.22 0.48 2i8bB1 ALA 169 H -0.23 0.34 -0.20 -0.55 8.40 7.76 2i8bB1 ALA 169 HA -0.18 0.01 0.46 -0.75 4.34 3.88 2i8bB1 ALA 169 HB3 -0.18 0.03 0.09 -0.04 1.41 1.30 2i8bB1 LEU 170 H -0.22 0.51 -0.25 -0.55 8.37 7.86 2i8bB1 LEU 170 HA -0.19 0.01 0.54 -0.75 4.35 3.96 2i8bB1 LEU 170 HB2 -0.14 0.14 0.16 -0.04 1.64 1.75 2i8bB1 LEU 170 HB3 -0.09 -0.01 -0.01 -0.04 1.64 1.50 2i8bB1 LEU 170 HG -0.65 0.04 0.01 -0.04 1.64 0.99 2i8bB1 LEU 170 HD13 -0.48 -0.02 -0.09 -0.04 0.93 0.30 2i8bB1 LEU 170 HD23 -0.56 -0.01 -0.02 -0.04 0.89 0.26 2i8bB1 LEU 171 H -0.06 0.44 -0.21 -0.55 8.37 7.99 2i8bB1 LEU 171 HA 0.03 0.04 0.45 -0.75 4.35 4.12 2i8bB1 LEU 171 HB2 0.11 0.07 0.11 -0.04 1.64 1.89 2i8bB1 LEU 171 HB3 -0.05 0.10 0.12 -0.04 1.64 1.77 2i8bB1 LEU 171 HG 0.13 0.01 -0.03 -0.04 1.64 1.71 2i8bB1 LEU 171 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 2i8bB1 LEU 171 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.76 2i8bB1 THR 172 H -0.12 0.45 -0.13 -0.55 8.28 7.94 2i8bB1 THR 172 HA -0.07 -0.03 0.41 -0.75 4.39 3.94 2i8bB1 THR 172 HB -0.11 0.13 0.14 -0.04 4.32 4.45 2i8bB1 THR 172 HG23 -0.06 -0.02 -0.07 -0.04 1.22 1.02 2i8bB1 LEU 173 H -0.08 0.59 -0.18 -0.55 8.37 8.16 2i8bB1 LEU 173 HA -0.01 -0.05 0.44 -0.75 4.35 3.97 2i8bB1 LEU 173 HB2 -0.07 0.08 0.18 -0.04 1.64 1.79 2i8bB1 LEU 173 HB3 -0.00 0.11 0.09 -0.04 1.64 1.80 2i8bB1 LEU 173 HG 0.01 -0.06 -0.01 -0.04 1.64 1.54 2i8bB1 LEU 173 HD13 0.10 -0.01 -0.10 -0.04 0.93 0.88 2i8bB1 LEU 173 HD23 0.07 -0.00 0.00 -0.04 0.89 0.93 2i8bB1 CYS 174 H -0.04 0.56 -0.11 -0.55 8.50 8.36 2i8bB1 CYS 174 HA -0.14 0.01 0.41 -0.75 4.58 4.11 2i8bB1 CYS 174 HB2 -0.11 0.08 0.15 -0.04 2.97 3.04 2i8bB1 CYS 174 HB3 -0.73 -0.05 -0.00 -0.04 2.97 2.15 2i8bB1 ALA 175 H -0.07 0.51 -0.15 -0.55 8.40 8.15 2i8bB1 ALA 175 HA -0.02 0.00 0.38 -0.75 4.34 3.95 2i8bB1 ALA 175 HB3 -0.02 -0.03 0.05 -0.04 1.41 1.37 2i8bB1 VAL 176 H -0.01 0.60 -0.14 -0.55 8.24 8.14 2i8bB1 VAL 176 HA 0.01 -0.04 0.33 -0.75 4.13 3.68 2i8bB1 VAL 176 HB 0.01 0.23 0.17 -0.04 2.12 2.49 2i8bB1 VAL 176 HG13 0.00 -0.04 0.06 -0.04 0.97 0.96 2i8bB1 VAL 176 HG23 -0.01 0.00 0.02 -0.04 0.95 0.92 2i8bB1 THR 178 HA 0.62 -0.14 0.34 -0.75 4.39 4.46 2i8bB1 THR 178 HB 0.36 -0.08 0.02 -0.04 4.32 4.59 2i8bB1 THR 178 HG23 0.17 0.08 0.05 -0.04 1.22 1.48 2i8bB1 ARG 179 H 0.13 0.50 -0.78 -0.55 8.46 7.75 2i8bB1 ARG 179 HA 0.13 0.12 0.75 -0.75 4.34 4.58 2i8bB1 ARG 179 HB2 0.02 0.05 0.14 -0.04 1.90 2.07 2i8bB1 ARG 179 HB3 -0.03 -0.13 0.16 -0.04 1.80 1.77 2i8bB1 ARG 179 HG2 -0.10 0.27 0.18 -0.04 1.67 1.97 2i8bB1 ARG 179 HG3 0.04 0.15 -0.00 -0.04 1.67 1.81 2i8bB1 ARG 179 HD2 -0.04 -0.12 0.06 -0.04 3.22 3.07 2i8bB1 ARG 179 HD3 -0.03 0.03 0.02 -0.04 3.22 3.20 2i8bB1 LYS 180 H 0.02 0.32 0.20 -0.55 8.42 8.40 2i8bB1 LYS 180 HA -0.02 0.06 0.72 -0.75 4.32 4.32 2i8bB1 LYS 180 HB2 -0.31 0.04 -0.05 -0.04 1.87 1.50 2i8bB1 LYS 180 HB3 -0.20 -0.10 -0.01 -0.04 1.79 1.44 2i8bB1 LYS 180 HG2 -0.04 0.33 0.06 -0.04 1.46 1.76 2i8bB1 LYS 180 HG3 -0.08 -0.09 -0.01 -0.04 1.46 1.23 2i8bB1 LYS 180 HD2 -0.03 -0.09 0.01 -0.04 1.69 1.53 2i8bB1 LYS 180 HD3 -0.04 -0.02 0.06 -0.04 1.68 1.65 2i8bB1 LYS 180 HE2 -0.01 0.07 -0.23 -0.04 2.99 2.79 2i8bB1 LYS 180 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2i8bB1 PHE 181 H 0.14 0.19 -0.29 -0.55 8.34 7.83 2i8bB1 PHE 181 HA 0.08 -0.01 0.53 -0.75 4.62 4.47 2i8bB1 PHE 181 HB2 0.16 0.17 0.05 -0.04 3.15 3.48 2i8bB1 PHE 181 HB3 0.08 -0.13 -0.03 -0.04 3.06 2.93 2i8bB1 PHE 181 HD2 0.15 0.01 -0.00 -0.04 7.28 7.39 2i8bB1 PHE 181 HE2 0.06 0.04 -0.04 -0.04 7.38 7.40 2i8bB1 PHE 181 HZ -0.00 0.04 -0.05 -0.04 7.32 7.26 2i8bB1 SER 182 H 0.22 0.03 0.18 -0.55 8.46 8.34 2i8bB1 SER 182 HA 0.15 0.23 0.56 -0.75 4.49 4.66 2i8bB1 SER 182 HB2 0.07 -0.08 0.19 -0.04 3.95 4.09 2i8bB1 SER 182 HB3 0.09 0.15 0.17 -0.04 3.93 4.30 2i8bB1 LYS 183 H 0.05 0.19 0.17 -0.55 8.42 8.27 2i8bB1 LYS 183 HA -0.14 0.18 0.44 -0.75 4.32 4.04 2i8bB1 LYS 183 HB2 0.01 -0.05 0.15 -0.04 1.87 1.93 2i8bB1 LYS 183 HB3 -0.03 0.02 -0.01 -0.04 1.79 1.73 2i8bB1 LYS 183 HG2 -0.17 0.07 0.06 -0.04 1.46 1.37 2i8bB1 LYS 183 HG3 0.04 0.04 0.08 -0.04 1.46 1.59 2i8bB1 LYS 183 HD2 0.03 -0.02 0.03 -0.04 1.69 1.68 2i8bB1 LYS 183 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2i8bB1 LYS 183 HE2 0.04 -0.02 0.01 -0.04 2.99 2.98 2i8bB1 LYS 183 HE3 0.05 0.04 0.01 -0.04 2.99 3.05 2i8bB1 SER 184 H 0.02 0.05 -0.17 -0.55 8.46 7.81 2i8bB1 SER 184 HA -0.02 0.10 0.41 -0.75 4.49 4.23 2i8bB1 SER 184 HB2 0.01 0.03 0.10 -0.04 3.95 4.04 2i8bB1 SER 184 HB3 0.02 -0.08 0.12 -0.04 3.93 3.95 2i8bB1 GLN 185 H 0.04 0.03 -0.14 -0.55 8.47 7.85 2i8bB1 GLN 185 HA -0.07 0.07 0.33 -0.75 4.36 3.94 2i8bB1 GLN 185 HB2 0.16 -0.02 0.13 -0.04 2.15 2.38 2i8bB1 GLN 185 HB3 -0.09 0.10 0.02 -0.04 2.02 2.01 2i8bB1 GLN 185 HG2 0.06 0.11 0.04 -0.04 2.40 2.57 2i8bB1 GLN 185 HG3 0.06 -0.11 0.07 -0.04 2.39 2.36 2i8bB1 GLN 185 HE21 0.11 0.04 0.04 -0.04 6.97 7.12 2i8bB1 GLN 185 HE22 0.08 0.02 0.04 -0.04 7.69 7.78 2i8bB1 LEU 186 H -0.00 0.61 -0.25 -0.55 8.37 8.18 2i8bB1 LEU 186 HA -0.12 0.06 0.41 -0.75 4.35 3.94 2i8bB1 LEU 186 HB2 0.13 0.14 0.00 -0.04 1.64 1.87 2i8bB1 LEU 186 HB3 -0.06 -0.02 0.05 -0.04 1.64 1.57 2i8bB1 LEU 186 HG 0.16 -0.13 -0.08 -0.04 1.64 1.55 2i8bB1 LEU 186 HD13 0.47 0.04 0.09 -0.04 0.93 1.50 2i8bB1 LEU 186 HD23 -0.04 0.05 -0.04 -0.04 0.89 0.82 2i8bB1 SER 187 H -0.08 0.54 -0.14 -0.55 8.46 8.23 2i8bB1 SER 187 HA -0.14 0.03 0.53 -0.75 4.49 4.16 2i8bB1 SER 187 HB2 -0.07 -0.07 0.09 -0.04 3.95 3.85 2i8bB1 SER 187 HB3 -0.07 0.09 0.15 -0.04 3.93 4.06 2i8bB1 LEU 188 H -0.10 0.44 -0.12 -0.55 8.37 8.05 2i8bB1 LEU 188 HA -0.09 -0.00 0.58 -0.75 4.35 4.09 2i8bB1 LEU 188 HB2 -0.07 -0.00 0.11 -0.04 1.64 1.64 2i8bB1 LEU 188 HB3 -0.11 0.17 0.13 -0.04 1.64 1.79 2i8bB1 LEU 188 HG -0.09 0.04 -0.14 -0.04 1.64 1.40 2i8bB1 LEU 188 HD13 -0.05 -0.03 0.04 -0.04 0.93 0.85 2i8bB1 LEU 188 HD23 -0.05 -0.00 0.00 -0.04 0.89 0.80 2i8bB1 LEU 189 H -0.20 0.53 -0.11 -0.55 8.37 8.05 2i8bB1 LEU 189 HA -0.18 0.04 0.38 -0.75 4.35 3.83 2i8bB1 LEU 189 HB2 -0.36 0.13 0.16 -0.04 1.64 1.53 2i8bB1 LEU 189 HB3 -0.18 0.09 0.12 -0.04 1.64 1.64 2i8bB1 LEU 189 HG -0.40 0.02 -0.06 -0.04 1.64 1.16 2i8bB1 LEU 189 HD13 -0.46 0.01 0.01 -0.04 0.93 0.46 2i8bB1 LEU 189 HD23 -0.13 -0.01 -0.05 -0.04 0.89 0.66 2i8bB1 CYS 190 H -0.34 0.58 -0.15 -0.55 8.50 8.04 2i8bB1 CYS 190 HA -0.77 0.02 0.43 -0.75 4.58 3.51 2i8bB1 CYS 190 HB2 -0.90 0.09 0.13 -0.04 2.97 2.26 2i8bB1 CYS 190 HB3 -0.32 0.05 0.20 -0.04 2.97 2.86 2i8bB1 GLU 191 H -0.15 0.75 -0.02 -0.55 8.60 8.63 2i8bB1 GLU 191 HA -0.06 -0.03 0.46 -0.75 4.29 3.91 2i8bB1 GLU 191 HB2 -0.07 0.11 0.17 -0.04 2.09 2.25 2i8bB1 GLU 191 HB3 -0.07 0.07 0.13 -0.04 1.99 2.08 2i8bB1 GLU 191 HG2 -0.03 -0.05 0.02 -0.04 2.34 2.24 2i8bB1 GLU 191 HG3 -0.04 -0.04 0.03 -0.04 2.34 2.26 2i8bB1 THR 192 H -0.08 0.63 -0.23 -0.55 8.28 8.05 2i8bB1 THR 192 HA -0.02 -0.03 0.44 -0.75 4.39 4.03 2i8bB1 THR 192 HB -0.07 0.15 0.14 -0.04 4.32 4.50 2i8bB1 THR 192 HG23 -0.05 -0.02 -0.08 -0.04 1.22 1.04 2i8bB1 HIS 193 H 0.04 0.62 -0.09 -0.55 8.41 8.44 2i8bB1 HIS 193 HA 0.00 0.01 0.41 -0.75 4.63 4.29 2i8bB1 HIS 193 HB2 0.03 0.15 0.13 -0.04 3.26 3.54 2i8bB1 HIS 193 HB3 0.02 0.09 0.18 -0.04 3.20 3.45 2i8bB1 HIS 193 HD2 0.11 -0.07 -0.24 -0.04 6.97 6.73 2i8bB1 HIS 193 HE1 -0.40 0.10 0.08 -0.04 7.75 7.50 2i8bB1 LEU 194 H 0.08 0.59 -0.14 -0.55 8.37 8.34 2i8bB1 LEU 194 HA 0.13 -0.02 0.36 -0.75 4.35 4.07 2i8bB1 LEU 194 HB2 0.02 0.11 0.12 -0.04 1.64 1.85 2i8bB1 LEU 194 HB3 0.04 -0.07 0.03 -0.04 1.64 1.60 2i8bB1 LEU 194 HG -0.02 0.31 0.09 -0.04 1.64 1.98 2i8bB1 LEU 194 HD13 -0.00 -0.04 -0.05 -0.04 0.93 0.79 2i8bB1 LEU 194 HD23 0.05 -0.04 0.02 -0.04 0.89 0.87 2i8bB1 ARG 195 H 0.03 0.56 -0.14 -0.55 8.46 8.36 2i8bB1 ARG 195 HA 0.02 -0.00 0.50 -0.75 4.34 4.11 2i8bB1 ARG 195 HB2 0.00 0.02 0.12 -0.04 1.90 2.00 2i8bB1 ARG 195 HB3 0.00 0.08 0.18 -0.04 1.80 2.02 2i8bB1 ARG 195 HG2 -0.00 -0.04 -0.01 -0.04 1.67 1.57 2i8bB1 ARG 195 HG3 0.00 0.02 -0.14 -0.04 1.67 1.51 2i8bB1 ARG 195 HD2 0.01 -0.00 0.09 -0.04 3.22 3.28 2i8bB1 ARG 195 HD3 0.00 -0.03 0.02 -0.04 3.22 3.17 2i8bB1 ARG 196 H 0.03 0.72 -0.02 -0.55 8.46 8.63 2i8bB1 ARG 196 HA 0.01 -0.01 0.36 -0.75 4.34 3.94 2i8bB1 ARG 196 HB2 -0.01 0.06 0.12 -0.04 1.90 2.02 2i8bB1 ARG 196 HB3 -0.01 0.06 0.10 -0.04 1.80 1.92 2i8bB1 ARG 196 HG2 -0.01 -0.01 -0.07 -0.04 1.67 1.53 2i8bB1 ARG 196 HG3 -0.02 -0.05 0.03 -0.04 1.67 1.60 2i8bB1 ARG 196 HD2 -0.04 -0.03 -0.04 -0.04 3.22 3.07 2i8bB1 ARG 196 HD3 -0.06 0.02 -0.04 -0.04 3.22 3.10 2i8bB1 GLU 197 H 0.08 0.44 -0.20 -0.55 8.60 8.37 2i8bB1 GLU 197 HA 0.05 0.07 0.57 -0.75 4.29 4.22 2i8bB1 GLU 197 HB2 0.16 0.01 0.07 -0.04 2.09 2.29 2i8bB1 GLU 197 HB3 0.11 -0.09 0.04 -0.04 1.99 2.01 2i8bB1 GLU 197 HG2 0.14 0.22 0.08 -0.04 2.34 2.73 2i8bB1 GLU 197 HG3 0.24 -0.06 0.00 -0.04 2.34 2.48 2i8bB1 GLY 198 H 0.05 0.27 -0.44 -0.55 8.43 7.77 2i8bB1 GLY 198 HA2 0.03 0.03 0.32 -0.51 4.01 3.89 2i8bB1 GLY 198 HA3 0.03 -0.02 0.34 -0.51 4.01 3.85 2i8bB1 LEU 199 H 0.06 0.29 -0.05 -0.55 8.37 8.13 2i8bB1 LEU 199 HA 0.06 0.03 0.30 -0.75 4.35 3.98 2i8bB1 LEU 199 HB2 0.08 -0.03 0.04 -0.04 1.64 1.68 2i8bB1 LEU 199 HB3 0.08 -0.09 -0.14 -0.04 1.64 1.44 2i8bB1 LEU 199 HG 0.12 0.02 -0.08 -0.04 1.64 1.67 2i8bB1 LEU 199 HD13 0.15 0.02 -0.11 -0.04 0.93 0.95 2i8bB1 LEU 199 HD23 0.10 0.02 -0.09 -0.04 0.89 0.88 2i8bB1 GLY 200 H 0.04 0.09 0.19 -0.55 8.43 8.20 2i8bB1 GLY 200 HA2 0.03 0.20 0.61 -0.51 4.01 4.33 2i8bB1 GLY 200 HA3 0.03 0.00 0.38 -0.51 4.01 3.92 2i8bB1 GLN 201 H 0.02 0.19 0.16 -0.55 8.47 8.30 2i8bB1 GLN 201 HA 0.03 0.10 0.28 -0.75 4.36 4.01 2i8bB1 GLN 201 HB2 0.02 0.06 0.15 -0.04 2.15 2.34 2i8bB1 GLN 201 HB3 0.02 -0.02 0.16 -0.04 2.02 2.13 2i8bB1 GLN 201 HG2 0.02 0.02 -0.15 -0.04 2.40 2.24 2i8bB1 GLN 201 HG3 0.02 -0.02 0.04 -0.04 2.39 2.39 2i8bB1 GLN 201 HE21 0.01 0.02 0.00 -0.04 6.97 6.96 2i8bB1 GLN 201 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2i8bB1 ASP 202 H 0.03 0.08 -0.12 -0.55 8.40 7.85 2i8bB1 ASP 202 HA 0.03 0.10 0.35 -0.75 4.63 4.36 2i8bB1 ASP 202 HB2 0.04 -0.03 0.04 -0.04 2.71 2.72 2i8bB1 ASP 202 HB3 0.04 0.07 0.01 -0.04 2.70 2.78 2i8bB1 GLN 203 H 0.06 0.13 -0.28 -0.55 8.47 7.84 2i8bB1 GLN 203 HA 0.11 0.20 0.91 -0.75 4.36 4.83 2i8bB1 GLN 203 HB2 0.07 -0.04 0.06 -0.04 2.15 2.20 2i8bB1 GLN 203 HB3 0.11 0.05 0.03 -0.04 2.02 2.18 2i8bB1 GLN 203 HG2 0.07 0.04 0.01 -0.04 2.40 2.48 2i8bB1 GLN 203 HG3 0.09 0.05 -0.04 -0.04 2.39 2.46 2i8bB1 GLN 203 HE21 0.04 -0.01 -0.06 -0.04 6.97 6.90 2i8bB1 GLN 203 HE22 0.06 0.07 -0.13 -0.04 7.69 7.64 2i8bB1 ALA 204 H 0.06 0.44 -0.08 -0.55 8.40 8.28 2i8bB1 ALA 204 HA 0.09 0.09 0.51 -0.75 4.34 4.27 2i8bB1 ALA 204 HB3 0.05 0.01 -0.10 -0.04 1.41 1.33 2i8bB1 GLU 205 H 0.04 0.49 0.01 -0.55 8.60 8.59 2i8bB1 GLU 205 HA 0.02 0.02 0.45 -0.75 4.29 4.02 2i8bB1 GLU 205 HB2 0.02 0.12 0.09 -0.04 2.09 2.28 2i8bB1 GLU 205 HB3 0.01 -0.04 0.01 -0.04 1.99 1.92 2i8bB1 GLU 205 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 2i8bB1 GLU 205 HG3 0.02 0.08 0.12 -0.04 2.34 2.52 2i8bB1 PRO 206 HA -0.05 0.04 0.53 -0.51 4.44 4.45 2i8bB1 PRO 206 HB2 0.14 0.10 -0.03 -0.04 2.28 2.45 2i8bB1 PRO 206 HB3 -0.04 0.00 0.04 -0.04 2.02 1.98 2i8bB1 PRO 206 HG2 0.11 0.13 0.13 -0.04 2.03 2.36 2i8bB1 PRO 206 HG3 0.04 -0.01 0.06 -0.04 2.03 2.07 2i8bB1 PRO 206 HD2 0.08 -0.03 -0.68 -0.04 3.68 3.01 2i8bB1 PRO 206 HD3 0.04 0.10 -0.04 -0.04 3.65 3.71 2i8bB1 VAL 207 H 0.12 0.35 -0.36 -0.55 8.24 7.80 2i8bB1 VAL 207 HA 0.16 0.03 0.38 -0.75 4.13 3.94 2i8bB1 VAL 207 HB 0.14 0.13 0.17 -0.04 2.12 2.52 2i8bB1 VAL 207 HG13 0.13 -0.01 -0.09 -0.04 0.97 0.96 2i8bB1 VAL 207 HG23 0.40 0.03 0.06 -0.04 0.95 1.39 2i8bB1 LEU 208 H 0.08 0.51 -0.10 -0.55 8.37 8.31 2i8bB1 LEU 208 HA 0.14 0.03 0.48 -0.75 4.35 4.25 2i8bB1 LEU 208 HB2 0.03 0.02 0.07 -0.04 1.64 1.72 2i8bB1 LEU 208 HB3 0.03 0.10 0.17 -0.04 1.64 1.90 2i8bB1 LEU 208 HG 0.01 -0.01 -0.23 -0.04 1.64 1.37 2i8bB1 LEU 208 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 2i8bB1 LEU 208 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.80 2i8bB1 GLU 209 H -0.00 0.63 -0.12 -0.55 8.60 8.55 2i8bB1 GLU 209 HA -0.08 -0.03 0.47 -0.75 4.29 3.89 2i8bB1 GLU 209 HB2 -0.07 0.01 0.11 -0.04 2.09 2.10 2i8bB1 GLU 209 HB3 -0.10 0.17 0.16 -0.04 1.99 2.17 2i8bB1 GLU 209 HG2 -0.26 -0.01 -0.19 -0.04 2.34 1.84 2i8bB1 GLU 209 HG3 -0.19 -0.06 0.03 -0.04 2.34 2.07 2i8bB1 VAL 210 H -0.08 0.57 -0.21 -0.55 8.24 7.96 2i8bB1 VAL 210 HA 0.04 -0.05 0.40 -0.75 4.13 3.76 2i8bB1 VAL 210 HB -0.21 0.17 0.16 -0.04 2.12 2.20 2i8bB1 VAL 210 HG13 -0.72 -0.01 -0.15 -0.04 0.97 0.05 2i8bB1 VAL 210 HG23 -0.86 0.03 -0.02 -0.04 0.95 0.06 2i8bB1 TYR 211 H 0.26 0.51 -0.13 -0.55 8.29 8.38 2i8bB1 TYR 211 HA 0.21 0.05 0.43 -0.75 4.56 4.50 2i8bB1 TYR 211 HB2 0.09 0.12 0.21 -0.04 3.06 3.44 2i8bB1 TYR 211 HB3 0.10 -0.04 -0.04 -0.04 2.98 2.96 2i8bB1 TYR 211 HD2 0.23 0.14 0.03 -0.04 7.15 7.51 2i8bB1 TYR 211 HE2 0.14 -0.01 -0.03 -0.04 6.85 6.92 2i8bB1 GLN 212 H 0.09 0.53 -0.10 -0.55 8.47 8.45 2i8bB1 GLN 212 HA 0.09 0.04 0.40 -0.75 4.36 4.14 2i8bB1 GLN 212 HB2 -0.06 0.05 0.13 -0.04 2.15 2.23 2i8bB1 GLN 212 HB3 -0.02 -0.06 0.00 -0.04 2.02 1.91 2i8bB1 GLN 212 HG2 0.01 -0.05 0.00 -0.04 2.40 2.33 2i8bB1 GLN 212 HG3 0.04 0.25 0.06 -0.04 2.39 2.70 2i8bB1 GLN 212 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.84 2i8bB1 GLN 212 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 2i8bB1 ARG 213 H -0.20 0.66 -0.11 -0.55 8.46 8.25 2i8bB1 ARG 213 HA -0.21 0.05 0.47 -0.75 4.34 3.91 2i8bB1 ARG 213 HB2 -1.38 0.18 0.05 -0.04 1.90 0.71 2i8bB1 ARG 213 HB3 -1.38 -0.13 -0.01 -0.04 1.80 0.24 2i8bB1 ARG 213 HG2 -0.34 -0.03 -0.05 -0.04 1.67 1.20 2i8bB1 ARG 213 HG3 -0.35 0.02 -0.01 -0.04 1.67 1.28 2i8bB1 ARG 213 HD2 -0.32 -0.02 -0.03 -0.04 3.22 2.80 2i8bB1 ARG 213 HD3 -0.88 0.03 -0.07 -0.04 3.22 2.27 2i8bB1 LEU 214 H 0.04 0.60 -0.13 -0.55 8.37 8.33 2i8bB1 LEU 214 HA 0.18 -0.09 0.69 -0.75 4.35 4.38 2i8bB1 LEU 214 HB2 0.09 0.18 0.13 -0.04 1.64 1.99 2i8bB1 LEU 214 HB3 0.07 0.05 -0.01 -0.04 1.64 1.72 2i8bB1 LEU 214 HG 0.20 0.03 0.01 -0.04 1.64 1.84 2i8bB1 LEU 214 HD13 -0.11 0.00 -0.12 -0.04 0.93 0.67 2i8bB1 LEU 214 HD23 0.05 -0.05 -0.04 -0.04 0.89 0.81 2i8bB1 HIS 215 H 0.19 0.38 -0.25 -0.55 8.41 8.19 2i8bB1 HIS 215 HA 0.10 0.10 0.20 -0.75 4.63 4.27 2i8bB1 HIS 215 HB2 0.15 0.07 0.10 -0.04 3.26 3.55 2i8bB1 HIS 215 HB3 0.07 0.05 0.17 -0.04 3.20 3.46 2i8bB1 HIS 215 HD2 0.04 -0.04 -0.10 -0.04 6.97 6.83 2i8bB1 HIS 215 HE1 0.09 0.05 0.03 -0.04 7.75 7.88 2i8bB1 SER 216 H 0.05 0.29 -0.27 -0.55 8.46 7.99 2i8bB1 SER 216 HA -0.12 0.16 0.61 -0.75 4.49 4.38 2i8bB1 SER 216 HB2 -0.01 -0.08 0.14 -0.04 3.95 3.95 2i8bB1 SER 216 HB3 0.06 0.00 0.06 -0.04 3.93 4.00 2i8bB1 ASP 217 H -0.00 0.40 -0.66 -0.55 8.40 7.59 2i8bB1 ASP 217 HA 0.02 -0.05 0.33 -0.75 4.63 4.17 2i8bB1 ASP 217 HB2 0.09 0.28 0.23 -0.04 2.71 3.27 2i8bB1 ASP 217 HB3 0.04 0.04 0.02 -0.04 2.70 2.76 2i8bB1 LYS 218 H 0.02 0.13 0.25 -0.55 8.42 8.26 2i8bB1 LYS 218 HA -0.01 0.20 0.84 -0.75 4.32 4.60 2i8bB1 LYS 218 HB2 0.00 -0.05 0.13 -0.04 1.87 1.91 2i8bB1 LYS 218 HB3 -0.00 -0.00 0.06 -0.04 1.79 1.80 2i8bB1 LYS 218 HG2 -0.01 0.20 -0.23 -0.04 1.46 1.38 2i8bB1 LYS 218 HG3 -0.01 -0.03 -0.01 -0.04 1.46 1.36 2i8bB1 LYS 218 HD2 -0.01 -0.10 0.06 -0.04 1.69 1.60 2i8bB1 LYS 218 HD3 -0.02 0.31 0.03 -0.04 1.68 1.96 2i8bB1 LYS 218 HE2 -0.03 0.10 -0.07 -0.04 2.99 2.95 2i8bB1 LYS 218 HE3 -0.02 -0.08 -0.01 -0.04 2.99 2.85 2i8bB1 GLY 219 H -0.00 0.27 0.13 -0.55 8.43 8.28 2i8bB1 GLY 219 HA2 -0.01 0.10 0.34 -0.51 4.01 3.92 2i8bB1 GLY 219 HA3 -0.00 0.10 0.35 -0.51 4.01 3.94 2i8bB1 GLY 220 H 0.00 0.10 -0.52 -0.55 8.43 7.46 2i8bB1 GLY 220 HA2 -0.01 0.05 0.20 -0.51 4.01 3.74 2i8bB1 GLY 220 HA3 -0.03 0.14 0.31 -0.51 4.01 3.92 2i8bB1 SER 221 H 0.02 0.34 -0.27 -0.55 8.46 8.01 2i8bB1 SER 221 HA 0.01 0.00 0.31 -0.75 4.49 4.05 2i8bB1 SER 221 HB2 0.02 0.00 0.06 -0.04 3.95 3.98 2i8bB1 SER 221 HB3 0.04 0.00 0.14 -0.04 3.93 4.07 2i8bB1 PHE 222 H 0.14 0.15 -0.01 -0.55 8.34 8.07 2i8bB1 PHE 222 HA -0.04 0.14 0.60 -0.75 4.62 4.56 2i8bB1 PHE 222 HB2 -0.04 0.04 0.05 -0.04 3.15 3.15 2i8bB1 PHE 222 HB3 -0.05 0.09 0.01 -0.04 3.06 3.07 2i8bB1 PHE 222 HD2 -0.08 0.03 -0.24 -0.04 7.28 6.94 2i8bB1 PHE 222 HE2 -0.19 0.07 -0.08 -0.04 7.38 7.14 2i8bB1 PHE 222 HZ -0.33 0.02 -0.14 -0.04 7.32 6.83 2i8bB1 GLU 223 H 0.00 0.02 -0.30 -0.55 8.60 7.78 2i8bB1 GLU 223 HA -0.29 0.10 0.34 -0.75 4.29 3.68 2i8bB1 GLU 223 HB2 -0.04 0.01 0.02 -0.04 2.09 2.05 2i8bB1 GLU 223 HB3 -0.06 0.11 0.03 -0.04 1.99 2.03 2i8bB1 GLU 223 HG2 -0.09 0.00 -0.22 -0.04 2.34 1.99 2i8bB1 GLU 223 HG3 -0.08 0.04 -0.09 -0.04 2.34 2.17 2i8bB1 ALA 224 H -0.06 0.51 -0.16 -0.55 8.40 8.14 2i8bB1 ALA 224 HA 0.01 0.04 0.45 -0.75 4.34 4.08 2i8bB1 ALA 224 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 2i8bB1 ALA 225 H -0.09 0.38 -0.24 -0.55 8.40 7.90 2i8bB1 ALA 225 HA -0.02 0.03 0.48 -0.75 4.34 4.07 2i8bB1 ALA 225 HB3 -0.05 0.02 0.11 -0.04 1.41 1.45 2i8bB1 LEU 226 H -0.45 0.64 -0.15 -0.55 8.37 7.86 2i8bB1 LEU 226 HA -0.34 -0.01 0.42 -0.75 4.35 3.66 2i8bB1 LEU 226 HB2 -1.25 -0.00 0.04 -0.04 1.64 0.38 2i8bB1 LEU 226 HB3 -0.45 0.12 0.13 -0.04 1.64 1.40 2i8bB1 LEU 226 HG -0.06 0.00 -0.19 -0.04 1.64 1.35 2i8bB1 LEU 226 HD13 -0.92 -0.02 -0.02 -0.04 0.93 -0.08 2i8bB1 LEU 226 HD23 -0.36 0.00 -0.07 -0.04 0.89 0.42 2i8bB1 TRP 227 H 0.09 0.54 -0.13 -0.55 7.97 7.91 2i8bB1 TRP 227 HA -0.02 0.01 0.33 -0.75 4.62 4.18 2i8bB1 TRP 227 HB2 -0.08 -0.02 0.09 -0.04 3.23 3.19 2i8bB1 TRP 227 HB3 -0.08 0.16 0.15 -0.04 3.23 3.42 2i8bB1 TRP 227 HD1 -0.04 0.03 -0.15 -0.04 7.22 7.03 2i8bB1 TRP 227 HE1 -0.02 -0.05 -0.05 -0.04 10.20 10.03 2i8bB1 TRP 227 HE3 -0.03 0.03 -0.03 -0.04 7.59 7.52 2i8bB1 TRP 227 HZ2 -0.02 -0.07 -0.03 -0.04 7.44 7.27 2i8bB1 TRP 227 HZ3 -0.03 0.01 -0.22 -0.04 7.13 6.85 2i8bB1 TRP 227 HH2 -0.03 -0.06 0.02 -0.04 7.19 7.08 2i8bB1 GLN 228 H 0.06 0.29 -0.41 -0.55 8.47 7.87 2i8bB1 GLN 228 HA -0.14 0.01 0.48 -0.75 4.36 3.96 2i8bB1 GLN 228 HB2 0.07 -0.01 0.09 -0.04 2.15 2.27 2i8bB1 GLN 228 HB3 -0.00 0.08 0.16 -0.04 2.02 2.21 2i8bB1 GLN 228 HG2 0.01 -0.07 -0.00 -0.04 2.40 2.30 2i8bB1 GLN 228 HG3 -0.02 0.01 -0.11 -0.04 2.39 2.22 2i8bB1 GLN 228 HE21 -0.03 -0.05 0.04 -0.04 6.97 6.89 2i8bB1 GLN 228 HE22 -0.03 0.01 0.03 -0.04 7.69 7.65 2i8bB1 GLN 229 H -0.06 0.40 -0.11 -0.55 8.47 8.15 2i8bB1 GLN 229 HA -0.03 0.10 0.57 -0.75 4.36 4.25 2i8bB1 GLN 229 HB2 -0.08 0.05 0.08 -0.04 2.15 2.16 2i8bB1 GLN 229 HB3 -0.03 -0.10 0.01 -0.04 2.02 1.86 2i8bB1 GLN 229 HG2 -0.02 -0.03 -0.06 -0.04 2.40 2.24 2i8bB1 GLN 229 HG3 -0.03 0.08 0.00 -0.04 2.39 2.40 2i8bB1 GLN 229 HE21 0.00 -0.05 -0.04 -0.04 6.97 6.85 2i8bB1 GLN 229 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 2i8bB1 TRP 230 H 0.07 0.61 0.05 -0.55 7.97 8.15 2i8bB1 TRP 230 HA -0.09 0.01 0.59 -0.75 4.62 4.39 2i8bB1 TRP 230 HB2 -0.14 0.10 0.10 -0.04 3.23 3.25 2i8bB1 TRP 230 HB3 -0.14 0.02 -0.12 -0.04 3.23 2.95 2i8bB1 TRP 230 HD1 -0.05 -0.00 0.08 -0.04 7.22 7.21 2i8bB1 TRP 230 HE1 -0.01 -0.02 -0.01 -0.04 10.20 10.12 2i8bB1 TRP 230 HE3 -0.17 -0.00 -0.12 -0.04 7.59 7.26 2i8bB1 TRP 230 HZ2 0.04 -0.03 -0.08 -0.04 7.44 7.33 2i8bB1 TRP 230 HZ3 -0.63 0.01 -0.07 -0.04 7.13 6.40 2i8bB1 TRP 230 HH2 -0.06 0.01 -0.04 -0.04 7.19 7.06 2i8bB1 ASP 231 H 0.00 0.06 0.17 -0.55 8.40 8.08 2i8bB1 ASP 231 HA -0.12 0.18 0.57 -0.75 4.63 4.50 2i8bB1 ASP 231 HB2 -0.12 -0.07 0.12 -0.04 2.71 2.61 2i8bB1 ASP 231 HB3 -0.06 0.12 0.14 -0.04 2.70 2.85 2i8bB1 ARG 232 H -0.17 0.18 0.17 -0.55 8.46 8.09 2i8bB1 ARG 232 HA -0.21 0.14 0.33 -0.75 4.34 3.85 2i8bB1 ARG 232 HB2 -0.17 0.06 0.15 -0.04 1.90 1.91 2i8bB1 ARG 232 HB3 -0.11 -0.05 0.14 -0.04 1.80 1.73 2i8bB1 ARG 232 HG2 -0.07 0.00 -0.16 -0.04 1.67 1.40 2i8bB1 ARG 232 HG3 -0.08 0.01 0.03 -0.04 1.67 1.60 2i8bB1 ARG 232 HD2 -0.05 -0.02 0.02 -0.04 3.22 3.13 2i8bB1 ARG 232 HD3 -0.06 -0.04 0.02 -0.04 3.22 3.10 2i8bB1 GLN 233 H -0.15 0.04 -0.19 -0.55 8.47 7.62 2i8bB1 GLN 233 HA -0.11 0.09 0.32 -0.75 4.36 3.91 2i8bB1 GLN 233 HB2 -0.09 -0.00 0.09 -0.04 2.15 2.11 2i8bB1 GLN 233 HB3 -0.13 -0.04 0.06 -0.04 2.02 1.87 2i8bB1 GLN 233 HG2 -0.06 0.00 -0.03 -0.04 2.40 2.27 2i8bB1 GLN 233 HG3 -0.09 0.06 -0.20 -0.04 2.39 2.12 2i8bB1 GLN 233 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 2i8bB1 GLN 233 HE22 -0.04 0.04 -0.02 -0.04 7.69 7.63 2i8bB1 SER 234 H -0.38 0.02 -0.16 -0.55 8.46 7.40 2i8bB1 SER 234 HA -0.38 0.08 0.42 -0.75 4.49 3.85 2i8bB1 SER 234 HB2 -1.51 0.02 0.08 -0.04 3.95 2.50 2i8bB1 SER 234 HB3 -1.28 0.04 0.03 -0.04 3.93 2.69 2i8bB1 LEU 235 H -0.59 0.37 -0.32 -0.55 8.37 7.28 2i8bB1 LEU 235 HA -0.45 0.02 0.41 -0.75 4.35 3.58 2i8bB1 LEU 235 HB2 -0.08 0.00 -0.06 -0.04 1.64 1.46 2i8bB1 LEU 235 HB3 -0.13 0.08 0.05 -0.04 1.64 1.60 2i8bB1 LEU 235 HG 0.12 -0.01 -0.28 -0.04 1.64 1.43 2i8bB1 LEU 235 HD13 0.28 -0.01 -0.05 -0.04 0.93 1.11 2i8bB1 LEU 235 HD23 0.26 -0.00 -0.11 -0.04 0.89 0.99 2i8bB1 ILE 236 H -0.13 0.58 -0.07 -0.55 8.25 8.08 2i8bB1 ILE 236 HA 0.03 -0.02 0.28 -0.75 4.18 3.72 2i8bB1 ILE 236 HB -0.05 0.12 0.15 -0.04 1.89 2.07 2i8bB1 ILE 236 HG12 0.03 -0.03 -0.04 -0.04 1.49 1.41 2i8bB1 ILE 236 HG13 -0.02 0.09 0.03 -0.04 1.21 1.27 2i8bB1 ILE 236 HG23 0.02 -0.04 -0.00 -0.04 0.93 0.86 2i8bB1 ILE 236 HD13 -0.01 -0.06 -0.03 -0.04 0.88 0.75 2i8bB1 PHE 238 HA 0.34 -0.11 0.35 -0.75 4.62 4.45 2i8bB1 PHE 238 HB2 0.19 0.01 0.13 -0.04 3.15 3.43 2i8bB1 PHE 238 HB3 0.09 0.12 0.14 -0.04 3.06 3.36 2i8bB1 PHE 238 HD2 0.26 0.01 -0.12 -0.04 7.28 7.39 2i8bB1 PHE 238 HE2 -0.26 0.03 -0.06 -0.04 7.38 7.05 2i8bB1 PHE 238 HZ -0.58 0.04 -0.11 -0.04 7.32 6.64 2i8bB1 ILE 239 H 0.27 0.67 -0.49 -0.55 8.25 8.16 2i8bB1 ILE 239 HA 0.17 -0.01 0.44 -0.75 4.18 4.02 2i8bB1 ILE 239 HB 0.13 0.12 0.11 -0.04 1.89 2.21 2i8bB1 ILE 239 HG12 0.18 -0.03 -0.11 -0.04 1.49 1.49 2i8bB1 ILE 239 HG13 0.38 0.06 -0.02 -0.04 1.21 1.59 2i8bB1 ILE 239 HG23 0.10 -0.02 -0.16 -0.04 0.93 0.81 2i8bB1 ILE 239 HD13 0.12 -0.03 -0.15 -0.04 0.88 0.77 2i8bB1 THR 240 H 0.07 0.57 0.23 -0.55 8.28 8.61 2i8bB1 THR 240 HA 0.08 0.09 0.51 -0.75 4.39 4.32 2i8bB1 THR 240 HB 0.02 -0.03 0.06 -0.04 4.32 4.33 2i8bB1 THR 240 HG23 0.02 0.02 0.01 -0.04 1.22 1.23 2i8bB1 ALA 241 H -0.05 0.18 -0.19 -0.55 8.40 7.79 2i8bB1 ALA 241 HA -0.15 0.05 0.41 -0.75 4.34 3.90 2i8bB1 ALA 241 HB3 -0.49 0.02 0.07 -0.04 1.41 0.97 2i8bB1 PHE 242 H -0.09 0.74 -0.06 -0.55 8.34 8.38 2i8bB1 PHE 242 HA -0.07 -0.03 0.38 -0.75 4.62 4.15 2i8bB1 PHE 242 HB2 -0.72 0.04 0.10 -0.04 3.15 2.52 2i8bB1 PHE 242 HB3 -0.16 0.05 0.17 -0.04 3.06 3.08 2i8bB1 PHE 242 HD2 -0.04 -0.01 -0.13 -0.04 7.28 7.05 2i8bB1 PHE 242 HE2 0.24 -0.02 -0.00 -0.04 7.38 7.56 2i8bB1 PHE 242 HZ 0.38 0.11 0.06 -0.04 7.32 7.83 2i8bB1 LEU 243 H 0.17 0.66 -0.10 -0.55 8.37 8.55 2i8bB1 LEU 243 HA 0.16 -0.01 0.32 -0.75 4.35 4.07 2i8bB1 LEU 243 HB2 0.14 0.10 0.15 -0.04 1.64 1.99 2i8bB1 LEU 243 HB3 0.16 -0.02 0.04 -0.04 1.64 1.78 2i8bB1 LEU 243 HG 0.26 0.16 0.10 -0.04 1.64 2.13 2i8bB1 LEU 243 HD13 0.21 -0.01 -0.10 -0.04 0.93 0.99 2i8bB1 LEU 243 HD23 0.31 -0.04 -0.02 -0.04 0.89 1.10 2i8bB1 ASN 244 H -0.00 0.50 -0.13 -0.55 8.53 8.35 2i8bB1 ASN 244 HA -0.00 0.02 0.44 -0.75 4.76 4.47 2i8bB1 ASN 244 HB2 -0.04 0.14 0.18 -0.04 2.88 3.11 2i8bB1 ASN 244 HB3 -0.04 -0.07 0.00 -0.04 2.79 2.64 2i8bB1 ASN 244 HD21 0.02 0.38 0.18 -0.04 7.03 7.57 2i8bB1 ASN 244 HD22 0.01 0.27 0.16 -0.04 7.74 8.14 2i8bB1 ILE 245 H -0.12 0.59 -0.12 -0.55 8.25 8.05 2i8bB1 ILE 245 HA -0.09 0.03 0.41 -0.75 4.18 3.77 2i8bB1 ILE 245 HB -0.17 0.13 0.14 -0.04 1.89 1.95 2i8bB1 ILE 245 HG12 -0.09 -0.06 -0.05 -0.04 1.49 1.25 2i8bB1 ILE 245 HG13 -0.12 -0.03 0.00 -0.04 1.21 1.02 2i8bB1 ILE 245 HG23 -0.12 -0.01 -0.09 -0.04 0.93 0.66 2i8bB1 ILE 245 HD13 -0.19 -0.01 -0.07 -0.04 0.88 0.57 2i8bB1 ALA 246 H -0.27 0.64 -0.02 -0.55 8.40 8.20 2i8bB1 ALA 246 HA -0.27 -0.04 0.43 -0.75 4.34 3.70 2i8bB1 ALA 246 HB3 -0.22 0.02 0.09 -0.04 1.41 1.25 2i8bB1 LEU 247 H -0.03 0.43 -0.32 -0.55 8.37 7.91 2i8bB1 LEU 247 HA 0.05 0.00 0.42 -0.75 4.35 4.07 2i8bB1 LEU 247 HB2 0.01 0.14 0.08 -0.04 1.64 1.83 2i8bB1 LEU 247 HB3 0.03 -0.08 0.02 -0.04 1.64 1.57 2i8bB1 LEU 247 HG 0.06 0.19 0.05 -0.04 1.64 1.90 2i8bB1 LEU 247 HD13 0.06 -0.04 -0.22 -0.04 0.93 0.69 2i8bB1 LEU 247 HD23 0.08 -0.04 -0.02 -0.04 0.89 0.87 2i8bB1 GLN 248 H -0.04 0.30 -0.37 -0.55 8.47 7.81 2i8bB1 GLN 248 HA -0.01 0.08 0.67 -0.75 4.36 4.34 2i8bB1 GLN 248 HB2 -0.04 0.24 0.16 -0.04 2.15 2.47 2i8bB1 GLN 248 HB3 -0.03 -0.10 0.10 -0.04 2.02 1.94 2i8bB1 GLN 248 HG2 -0.02 -0.05 -0.00 -0.04 2.40 2.28 2i8bB1 GLN 248 HG3 -0.02 -0.07 0.03 -0.04 2.39 2.29 2i8bB1 GLN 248 HE21 0.00 -0.04 -0.10 -0.04 6.97 6.79 2i8bB1 GLN 248 HE22 -0.00 -0.03 -0.05 -0.04 7.69 7.56 2i8bB1 LEU 249 H -0.04 0.25 -0.45 -0.55 8.37 7.58 2i8bB1 LEU 249 HA -0.07 0.01 0.37 -0.75 4.35 3.91 2i8bB1 LEU 249 HB2 -0.04 0.16 0.09 -0.04 1.64 1.81 2i8bB1 LEU 249 HB3 -0.05 -0.06 -0.13 -0.04 1.64 1.35 2i8bB1 LEU 249 HG -0.20 0.12 0.06 -0.04 1.64 1.57 2i8bB1 LEU 249 HD13 -0.39 -0.02 0.01 -0.04 0.93 0.49 2i8bB1 LEU 249 HD23 -0.16 -0.03 -0.04 -0.04 0.89 0.61 2i8bB1 PRO 250 HA -0.01 0.06 0.46 -0.51 4.44 4.44 2i8bB1 PRO 250 HB2 -0.01 -0.08 -0.08 -0.04 2.28 2.07 2i8bB1 PRO 250 HB3 -0.02 0.07 0.07 -0.04 2.02 2.09 2i8bB1 PRO 250 HG2 -0.03 -0.03 0.10 -0.04 2.03 2.03 2i8bB1 PRO 250 HG3 -0.03 0.02 0.06 -0.04 2.03 2.04 2i8bB1 PRO 250 HD2 -0.06 0.04 0.16 -0.04 3.68 3.79 2i8bB1 PRO 250 HD3 -0.05 0.19 0.20 -0.04 3.65 3.95 2i8bB1 CYS 251 H 0.00 0.11 0.20 -0.55 8.50 8.27 2i8bB1 CYS 251 HA 0.01 0.20 0.85 -0.75 4.58 4.89 2i8bB1 CYS 251 HB2 0.01 -0.01 0.09 -0.04 2.97 3.03 2i8bB1 CYS 251 HB3 0.02 -0.06 0.02 -0.04 2.97 2.91 2i8bB1 GLU 252 H 0.00 0.19 0.12 -0.55 8.60 8.37 2i8bB1 GLU 252 HA 0.00 0.08 0.66 -0.75 4.29 4.28 2i8bB1 GLU 252 HB2 0.01 0.03 -0.11 -0.04 2.09 1.98 2i8bB1 GLU 252 HB3 0.00 -0.06 -0.08 -0.04 1.99 1.82 2i8bB1 GLU 252 HG2 0.01 0.27 0.06 -0.04 2.34 2.64 2i8bB1 GLU 252 HG3 0.01 0.01 -0.04 -0.04 2.34 2.28 2i8bB1 SER 253 H -0.00 0.08 0.13 -0.55 8.46 8.13 2i8bB1 SER 253 HA -0.00 0.28 0.85 -0.75 4.49 4.86 2i8bB1 SER 253 HB2 -0.00 -0.01 -0.01 -0.04 3.95 3.89 2i8bB1 SER 253 HB3 -0.00 0.02 0.11 -0.04 3.93 4.02 2i8bB1 SER 254 H 0.00 0.00 0.10 -0.55 8.46 8.02 2i8bB1 SER 254 HA -0.00 0.11 0.59 -0.75 4.49 4.43 2i8bB1 SER 254 HB2 0.00 0.11 0.16 -0.04 3.95 4.17 2i8bB1 SER 254 HB3 0.00 -0.02 0.16 -0.04 3.93 4.03 2i8bB1 ALA 255 H -0.00 0.19 0.23 -0.55 8.40 8.28 2i8bB1 ALA 255 HA -0.00 0.15 0.27 -0.75 4.34 4.01 2i8bB1 ALA 255 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 2i8bB1 VAL 256 H 0.00 0.07 -0.07 -0.55 8.24 7.69 2i8bB1 VAL 256 HA 0.00 0.14 0.47 -0.75 4.13 3.99 2i8bB1 VAL 256 HB 0.00 0.00 0.09 -0.04 2.12 2.18 2i8bB1 VAL 256 HG13 0.00 -0.00 -0.05 -0.04 0.97 0.88 2i8bB1 VAL 256 HG23 0.00 0.03 0.03 -0.04 0.95 0.96 2i8bB1 VAL 257 H 0.00 0.03 -0.42 -0.55 8.24 7.30 2i8bB1 VAL 257 HA 0.00 0.11 0.42 -0.75 4.13 3.91 2i8bB1 VAL 257 HB 0.00 0.00 0.08 -0.04 2.12 2.16 2i8bB1 VAL 257 HG13 0.00 0.03 -0.14 -0.04 0.97 0.82 2i8bB1 VAL 257 HG23 0.00 -0.01 -0.01 -0.04 0.95 0.90 2i8bB1 VAL 258 H 0.00 0.63 -0.04 -0.55 8.24 8.28 2i8bB1 VAL 258 HA 0.00 0.05 0.38 -0.75 4.13 3.81 2i8bB1 VAL 258 HB 0.00 0.01 0.07 -0.04 2.12 2.15 2i8bB1 VAL 258 HG13 0.00 0.01 -0.15 -0.04 0.97 0.79 2i8bB1 VAL 258 HG23 0.00 0.01 -0.13 -0.04 0.95 0.79 2i8bB1 SER 259 H 0.00 0.57 -0.15 -0.55 8.46 8.33 2i8bB1 SER 259 HA 0.00 0.03 0.40 -0.75 4.49 4.17 2i8bB1 SER 259 HB2 0.00 -0.02 0.10 -0.04 3.95 3.99 2i8bB1 SER 259 HB3 0.00 0.05 0.14 -0.04 3.93 4.08 2i8bB1 GLY 260 H 0.00 0.39 -0.25 -0.55 8.43 8.02 2i8bB1 GLY 260 HA2 0.00 -0.00 0.42 -0.51 4.01 3.92 2i8bB1 GLY 260 HA3 0.00 0.03 0.33 -0.51 4.01 3.87 2i8bB1 LEU 261 H 0.00 0.66 -0.07 -0.55 8.37 8.42 2i8bB1 LEU 261 HA 0.00 0.02 0.38 -0.75 4.35 4.00 2i8bB1 LEU 261 HB2 0.00 0.07 0.13 -0.04 1.64 1.80 2i8bB1 LEU 261 HB3 0.01 -0.03 0.02 -0.04 1.64 1.60 2i8bB1 LEU 261 HG 0.01 0.10 0.03 -0.04 1.64 1.73 2i8bB1 LEU 261 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 2i8bB1 LEU 261 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2i8bB1 ARG 262 H 0.00 0.60 -0.16 -0.55 8.46 8.35 2i8bB1 ARG 262 HA 0.00 -0.00 0.45 -0.75 4.34 4.03 2i8bB1 ARG 262 HB2 0.00 0.13 0.13 -0.04 1.90 2.12 2i8bB1 ARG 262 HB3 0.00 -0.05 0.06 -0.04 1.80 1.76 2i8bB1 ARG 262 HG2 0.00 0.35 0.03 -0.04 1.67 2.01 2i8bB1 ARG 262 HG3 0.00 -0.10 -0.06 -0.04 1.67 1.48 2i8bB1 ARG 262 HD2 0.00 -0.01 0.03 -0.04 3.22 3.20 2i8bB1 ARG 262 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.16 2i8bB1 THR 263 H 0.00 0.39 -0.36 -0.55 8.28 7.76 2i8bB1 THR 263 HA 0.00 0.03 0.46 -0.75 4.39 4.13 2i8bB1 THR 263 HB 0.00 -0.08 0.14 -0.04 4.32 4.33 2i8bB1 THR 263 HG23 0.00 0.04 0.08 -0.04 1.22 1.30 2i8bB1 LEU 264 H 0.00 0.43 -0.52 -0.55 8.37 7.73 2i8bB1 LEU 264 HA 0.00 0.10 0.68 -0.75 4.35 4.38 2i8bB1 LEU 264 HB2 0.00 0.19 0.09 -0.04 1.64 1.88 2i8bB1 LEU 264 HB3 0.00 -0.09 0.05 -0.04 1.64 1.56 2i8bB1 LEU 264 HG 0.00 0.08 -0.04 -0.04 1.64 1.65 2i8bB1 LEU 264 HD13 0.01 -0.03 -0.01 -0.04 0.93 0.85 2i8bB1 LEU 264 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 2i8bB1 VAL 265 H 0.00 0.24 -0.09 -0.55 8.24 7.85 2i8bB1 VAL 265 HA 0.00 0.02 0.30 -0.75 4.13 3.70 2i8bB1 VAL 265 HB 0.00 0.02 0.03 -0.04 2.12 2.14 2i8bB1 VAL 265 HG13 0.00 -0.00 0.05 -0.04 0.97 0.98 2i8bB1 VAL 265 HG23 0.00 0.10 0.10 -0.04 0.95 1.12 2i8bB1 PRO 266 HA 0.00 0.15 0.21 -0.51 4.44 4.29 2i8bB1 PRO 266 HB2 0.00 -0.01 0.09 -0.04 2.28 2.32 2i8bB1 PRO 266 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 2i8bB1 PRO 266 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 2i8bB1 PRO 266 HG3 0.01 0.07 0.09 -0.04 2.03 2.15 2i8bB1 PRO 266 HD2 0.00 0.07 0.12 -0.04 3.68 3.84 2i8bB1 PRO 266 HD3 0.01 0.12 0.20 -0.04 3.65 3.93