============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 29 1.000 -77.331 47.033 138.353 -99.200 -91.000 TYR 37 0.840 -78.127 55.306 134.737 -99.200 -91.000 TRP 40 1.040 -67.768 59.301 143.177 -99.200 -91.000 TRP6 40 1.020 -67.868 59.823 145.484 -99.200 -91.000 TYR 41 0.840 -70.355 66.105 138.703 -99.200 -91.000 TYR 54 0.840 -68.373 58.908 132.252 -99.200 -91.000 TRP 55 1.040 -72.486 55.343 132.662 -99.200 -91.000 TRP6 55 1.020 -71.448 55.140 130.545 -99.200 -91.000 PHE 67 1.000 -58.747 62.670 141.422 -99.200 -91.000 PHE 76 1.000 -73.125 53.854 144.124 -99.200 -91.000 TYR 91 0.840 -62.277 65.623 145.630 -99.200 -91.000 TYR 92 0.840 -70.088 69.309 146.660 -99.200 -91.000 TYR 97 0.840 -82.625 53.937 138.783 -99.200 -91.000 TYR 98 0.840 -85.354 55.203 142.453 -99.200 -91.000 HIS 99 0.900 -81.830 63.893 138.482 -99.200 -91.000 TYR 101 0.840 -81.602 65.047 149.644 -99.200 -91.000 PHE 103 1.000 -75.121 67.647 142.121 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3bd3A1 LEU 160 HA -0.04 -0.12 0.21 -0.75 4.35 3.64 3bd3A1 LEU 160 HB2 -0.04 0.03 0.04 -0.04 1.64 1.64 3bd3A1 LEU 160 HB3 0.08 -0.11 0.08 -0.04 1.64 1.65 3bd3A1 LEU 160 HG 0.13 0.08 -0.24 -0.04 1.64 1.58 3bd3A1 LEU 160 HD13 0.10 -0.00 0.03 -0.04 0.93 1.02 3bd3A1 LEU 160 HD23 0.27 -0.07 0.02 -0.04 0.89 1.07 3bd3A1 VAL 161 H -0.04 -0.01 0.15 -0.55 8.24 7.79 3bd3A1 VAL 161 HA -0.49 0.24 1.01 -0.75 4.13 4.13 3bd3A1 VAL 161 HB -0.09 -0.07 0.10 -0.04 2.12 2.02 3bd3A1 VAL 161 HG13 -0.19 0.01 -0.18 -0.04 0.97 0.57 3bd3A1 VAL 161 HG23 -0.23 0.02 -0.16 -0.04 0.95 0.55 3bd3A1 MET 162 H 0.18 0.23 0.11 -0.55 8.47 8.45 3bd3A1 MET 162 HA 0.10 0.32 0.96 -0.75 4.52 5.15 3bd3A1 MET 162 HB2 0.30 0.08 -0.08 -0.04 2.15 2.41 3bd3A1 MET 162 HB3 0.11 -0.04 -0.17 -0.04 2.03 1.88 3bd3A1 MET 162 HG2 0.21 -0.10 -0.15 -0.04 2.63 2.55 3bd3A1 MET 162 HG3 0.12 0.15 -0.28 -0.04 2.56 2.51 3bd3A1 MET 162 HE3 -0.08 -0.01 -0.20 -0.04 2.10 1.78 3bd3A1 SER 163 H 0.09 0.72 0.32 -0.55 8.46 9.05 3bd3A1 SER 163 HA 0.11 0.13 1.11 -0.75 4.49 5.08 3bd3A1 SER 163 HB2 0.07 0.06 -0.00 -0.04 3.95 4.03 3bd3A1 SER 163 HB3 0.05 0.01 -0.16 -0.04 3.93 3.79 3bd3A1 GLN 164 H 0.10 0.10 0.25 -0.55 8.47 8.38 3bd3A1 GLN 164 HA 0.14 0.34 1.10 -0.75 4.36 5.18 3bd3A1 GLN 164 HB2 0.11 -0.13 0.08 -0.04 2.15 2.17 3bd3A1 GLN 164 HB3 0.15 0.18 -0.05 -0.04 2.02 2.26 3bd3A1 GLN 164 HG2 0.11 0.18 0.07 -0.04 2.40 2.72 3bd3A1 GLN 164 HG3 0.09 -0.16 -0.04 -0.04 2.39 2.24 3bd3A1 GLN 164 HE21 0.26 0.44 0.10 -0.04 6.97 7.72 3bd3A1 GLN 164 HE22 0.33 0.14 -0.10 -0.04 7.69 8.03 3bd3A1 SER 165 H 0.15 0.62 0.31 -0.55 8.46 8.99 3bd3A1 SER 165 HA 0.07 0.01 0.27 -0.75 4.49 4.09 3bd3A1 SER 165 HB2 0.06 -0.05 0.11 -0.04 3.95 4.02 3bd3A1 SER 165 HB3 0.07 0.11 -0.17 -0.04 3.93 3.89 3bd3A1 PRO 166 HA 0.05 0.05 0.41 -0.51 4.44 4.43 3bd3A1 PRO 166 HB2 0.03 0.04 0.08 -0.04 2.28 2.40 3bd3A1 PRO 166 HB3 0.03 0.02 0.14 -0.04 2.02 2.17 3bd3A1 PRO 166 HG2 0.03 0.02 -0.15 -0.04 2.03 1.90 3bd3A1 PRO 166 HG3 0.02 0.06 0.07 -0.04 2.03 2.14 3bd3A1 PRO 166 HD2 0.05 0.12 0.52 -0.04 3.68 4.32 3bd3A1 PRO 166 HD3 0.04 0.09 0.22 -0.04 3.65 3.96 3bd3A1 SER 167 H 0.04 0.10 0.18 -0.55 8.46 8.24 3bd3A1 SER 167 HA 0.04 0.29 0.59 -0.75 4.49 4.65 3bd3A1 SER 167 HB2 0.04 0.01 0.15 -0.04 3.95 4.12 3bd3A1 SER 167 HB3 0.03 -0.05 0.17 -0.04 3.93 4.04 3bd3A1 SER 168 H 0.03 0.10 -0.01 -0.55 8.46 8.03 3bd3A1 SER 168 HA 0.04 0.26 0.91 -0.75 4.49 4.94 3bd3A1 SER 168 HB2 0.03 0.04 -0.10 -0.04 3.95 3.87 3bd3A1 SER 168 HB3 0.02 -0.08 0.03 -0.04 3.93 3.87 3bd3A1 LEU 169 H 0.04 0.83 0.30 -0.55 8.37 8.99 3bd3A1 LEU 169 HA 0.02 0.10 0.91 -0.75 4.35 4.62 3bd3A1 LEU 169 HB2 0.03 0.11 0.09 -0.04 1.64 1.82 3bd3A1 LEU 169 HB3 0.00 -0.04 -0.06 -0.04 1.64 1.51 3bd3A1 LEU 169 HG 0.02 -0.01 -0.18 -0.04 1.64 1.43 3bd3A1 LEU 169 HD13 -0.02 0.03 -0.09 -0.04 0.93 0.81 3bd3A1 LEU 169 HD23 -0.00 -0.00 0.06 -0.04 0.89 0.90 3bd3A1 ALA 170 H 0.01 0.22 0.07 -0.55 8.40 8.16 3bd3A1 ALA 170 HA 0.02 0.25 0.83 -0.75 4.34 4.69 3bd3A1 ALA 170 HB3 0.01 0.05 -0.06 -0.04 1.41 1.37 3bd3A1 VAL 171 H 0.01 0.62 0.25 -0.55 8.24 8.57 3bd3A1 VAL 171 HA -0.00 0.19 0.94 -0.75 4.13 4.50 3bd3A1 VAL 171 HB -0.02 -0.05 0.12 -0.04 2.12 2.14 3bd3A1 VAL 171 HG13 -0.01 0.00 -0.24 -0.04 0.97 0.68 3bd3A1 VAL 171 HG23 -0.02 0.03 -0.22 -0.04 0.95 0.70 3bd3A1 SER 172 H -0.01 0.17 0.17 -0.55 8.46 8.25 3bd3A1 SER 172 HA -0.00 0.03 0.82 -0.75 4.49 4.59 3bd3A1 SER 172 HB2 -0.01 0.08 0.09 -0.04 3.95 4.07 3bd3A1 SER 172 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.96 3bd3A1 ALA 173 H -0.00 0.07 0.13 -0.55 8.40 8.05 3bd3A1 ALA 173 HA -0.01 0.11 0.34 -0.75 4.34 4.03 3bd3A1 ALA 173 HB3 -0.00 0.00 0.10 -0.04 1.41 1.46 3bd3A1 GLY 174 H -0.03 0.73 0.19 -0.55 8.43 8.78 3bd3A1 GLY 174 HA2 -0.03 -0.01 0.30 -0.51 4.01 3.75 3bd3A1 GLY 174 HA3 -0.02 0.08 0.56 -0.51 4.01 4.11 3bd3A1 GLU 175 H -0.03 0.36 -0.33 -0.55 8.60 8.05 3bd3A1 GLU 175 HA -0.04 0.08 0.59 -0.75 4.29 4.17 3bd3A1 GLU 175 HB2 -0.03 0.05 0.07 -0.04 2.09 2.14 3bd3A1 GLU 175 HB3 -0.03 0.09 0.08 -0.04 1.99 2.09 3bd3A1 GLU 175 HG2 -0.02 0.01 0.02 -0.04 2.34 2.31 3bd3A1 GLU 175 HG3 -0.02 0.06 -0.04 -0.04 2.34 2.30 3bd3A1 LYS 176 H -0.05 0.04 0.26 -0.55 8.42 8.11 3bd3A1 LYS 176 HA -0.09 0.39 0.88 -0.75 4.32 4.74 3bd3A1 LYS 176 HB2 -0.07 0.16 0.23 -0.04 1.87 2.15 3bd3A1 LYS 176 HB3 -0.05 -0.14 0.17 -0.04 1.79 1.73 3bd3A1 LYS 176 HG2 -0.08 -0.06 -0.29 -0.04 1.46 0.99 3bd3A1 LYS 176 HG3 -0.10 0.06 -0.02 -0.04 1.46 1.35 3bd3A1 LYS 176 HD2 -0.05 -0.05 -0.03 -0.04 1.69 1.52 3bd3A1 LYS 176 HD3 -0.06 -0.04 -0.10 -0.04 1.68 1.44 3bd3A1 LYS 176 HE2 -0.08 -0.02 -0.05 -0.04 2.99 2.81 3bd3A1 LYS 176 HE3 -0.06 0.05 0.03 -0.04 2.99 2.96 3bd3A1 VAL 177 H -0.12 0.54 0.31 -0.55 8.24 8.42 3bd3A1 VAL 177 HA -0.06 0.15 0.81 -0.75 4.13 4.27 3bd3A1 VAL 177 HB -0.07 0.04 0.01 -0.04 2.12 2.05 3bd3A1 VAL 177 HG13 -0.05 0.00 -0.28 -0.04 0.97 0.60 3bd3A1 VAL 177 HG23 -0.15 0.01 -0.13 -0.04 0.95 0.64 3bd3A1 THR 178 H -0.06 0.26 0.21 -0.55 8.28 8.15 3bd3A1 THR 178 HA -0.13 0.34 1.02 -0.75 4.39 4.87 3bd3A1 THR 178 HB -0.05 0.02 -0.01 -0.04 4.32 4.24 3bd3A1 THR 178 HG23 -0.08 -0.01 -0.15 -0.04 1.22 0.94 3bd3A1 MET 179 H -0.14 0.53 0.37 -0.55 8.47 8.68 3bd3A1 MET 179 HA 0.03 0.18 0.92 -0.75 4.52 4.90 3bd3A1 MET 179 HB2 0.13 0.09 0.05 -0.04 2.15 2.38 3bd3A1 MET 179 HB3 -0.01 0.02 -0.06 -0.04 2.03 1.94 3bd3A1 MET 179 HG2 -0.26 0.11 0.03 -0.04 2.63 2.47 3bd3A1 MET 179 HG3 -0.19 -0.07 -0.10 -0.04 2.56 2.15 3bd3A1 MET 179 HE3 -0.33 0.00 -0.20 -0.04 2.10 1.53 3bd3A1 SER 180 H 0.15 0.82 0.44 -0.55 8.46 9.32 3bd3A1 SER 180 HA 0.30 0.33 1.22 -0.75 4.49 5.58 3bd3A1 SER 180 HB2 0.13 -0.04 0.04 -0.04 3.95 4.04 3bd3A1 SER 180 HB3 0.15 -0.02 0.04 -0.04 3.93 4.06 3bd3A1 CYS 181 H 0.35 0.59 0.27 -0.55 8.50 9.17 3bd3A1 CYS 181 HA 0.15 0.17 0.82 -0.75 4.58 4.97 3bd3A1 CYS 181 HB2 -0.12 0.01 -0.17 -0.04 2.97 2.65 3bd3A1 CYS 181 HB3 0.17 -0.02 0.01 -0.04 2.97 3.10 3bd3A1 LYS 182 H 0.13 0.76 0.36 -0.55 8.42 9.11 3bd3A1 LYS 182 HA 0.18 0.42 1.22 -0.75 4.32 5.39 3bd3A1 LYS 182 HB2 0.09 -0.00 0.12 -0.04 1.87 2.04 3bd3A1 LYS 182 HB3 0.08 0.04 0.02 -0.04 1.79 1.89 3bd3A1 LYS 182 HG2 0.08 0.00 0.01 -0.04 1.46 1.51 3bd3A1 LYS 182 HG3 0.10 -0.05 -0.12 -0.04 1.46 1.35 3bd3A1 LYS 182 HD2 0.05 -0.00 -0.06 -0.04 1.69 1.64 3bd3A1 LYS 182 HD3 0.04 0.02 -0.05 -0.04 1.68 1.65 3bd3A1 LYS 182 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 3bd3A1 LYS 182 HE3 0.05 -0.01 -0.07 -0.04 2.99 2.93 3bd3A1 SER 183 H 0.15 0.44 0.35 -0.55 8.46 8.85 3bd3A1 SER 183 HA 0.10 0.28 1.01 -0.75 4.49 5.13 3bd3A1 SER 183 HB2 0.16 -0.10 0.11 -0.04 3.95 4.08 3bd3A1 SER 183 HB3 0.17 -0.02 -0.05 -0.04 3.93 3.98 3bd3A1 SER 184 H 0.05 0.18 0.26 -0.55 8.46 8.39 3bd3A1 SER 184 HA 0.03 0.11 0.54 -0.75 4.49 4.42 3bd3A1 SER 184 HB2 -0.02 0.05 0.13 -0.04 3.95 4.07 3bd3A1 SER 184 HB3 -0.02 0.07 0.19 -0.04 3.93 4.12 3bd3A1 GLN 185 H 0.10 0.07 -0.13 -0.55 8.47 7.96 3bd3A1 GLN 185 HA 0.08 0.18 0.84 -0.75 4.36 4.71 3bd3A1 GLN 185 HB2 0.11 -0.04 -0.02 -0.04 2.15 2.16 3bd3A1 GLN 185 HB3 0.08 0.03 0.07 -0.04 2.02 2.16 3bd3A1 GLN 185 HG2 -0.06 -0.17 -0.28 -0.04 2.40 1.85 3bd3A1 GLN 185 HG3 -0.30 0.04 -0.04 -0.04 2.39 2.06 3bd3A1 GLN 185 HE21 -0.05 0.00 -0.01 -0.04 6.97 6.88 3bd3A1 GLN 185 HE22 -0.08 0.01 -0.06 -0.04 7.69 7.52 3bd3A1 SER 186 H 0.18 0.12 0.10 -0.55 8.46 8.31 3bd3A1 SER 186 HA 0.15 0.18 0.28 -0.75 4.49 4.35 3bd3A1 SER 186 HB2 0.11 0.03 0.10 -0.04 3.95 4.14 3bd3A1 SER 186 HB3 0.17 0.05 0.13 -0.04 3.93 4.24 3bd3A1 LEU 187 H 0.20 0.54 0.31 -0.55 8.37 8.87 3bd3A1 LEU 187 HA -0.14 0.15 0.80 -0.75 4.35 4.41 3bd3A1 LEU 187 HB2 0.25 0.01 -0.01 -0.04 1.64 1.86 3bd3A1 LEU 187 HB3 0.03 -0.10 0.09 -0.04 1.64 1.62 3bd3A1 LEU 187 HG 0.24 0.19 -0.00 -0.04 1.64 2.03 3bd3A1 LEU 187 HD13 -0.13 0.02 -0.12 -0.04 0.93 0.65 3bd3A1 LEU 187 HD23 0.21 -0.01 -0.05 -0.04 0.89 1.00 3bd3A1 PHE 188 H 0.07 0.04 -0.13 -0.55 8.34 7.77 3bd3A1 PHE 188 HA -0.18 0.18 0.63 -0.75 4.62 4.51 3bd3A1 PHE 188 HB2 -0.04 -0.15 0.05 -0.04 3.15 2.97 3bd3A1 PHE 188 HB3 -0.07 0.01 0.07 -0.04 3.06 3.02 3bd3A1 PHE 188 HD2 -0.06 -0.05 -0.27 -0.04 7.28 6.86 3bd3A1 PHE 188 HE2 -0.06 0.09 -0.27 -0.04 7.38 7.09 3bd3A1 PHE 188 HZ -0.06 0.08 -0.10 -0.04 7.32 7.20 3bd3A1 ASN 189 H -0.68 0.57 0.30 -0.55 8.53 8.17 3bd3A1 ASN 189 HA -0.18 0.17 0.82 -0.75 4.76 4.82 3bd3A1 ASN 189 HB2 0.31 0.13 0.09 -0.04 2.88 3.37 3bd3A1 ASN 189 HB3 -0.14 0.01 0.25 -0.04 2.79 2.87 3bd3A1 ASN 189 HD21 0.07 0.09 0.06 -0.04 7.03 7.21 3bd3A1 ASN 189 HD22 0.18 0.11 0.13 -0.04 7.74 8.12 3bd3A1 SER 190 H -0.09 0.25 0.16 -0.55 8.46 8.23 3bd3A1 SER 190 HA -0.21 0.13 0.43 -0.75 4.49 4.08 3bd3A1 SER 190 HB2 0.01 0.00 0.07 -0.04 3.95 3.99 3bd3A1 SER 190 HB3 0.02 0.06 0.10 -0.04 3.93 4.07 3bd3A1 ARG 191 H -0.07 -0.05 -0.34 -0.55 8.46 7.44 3bd3A1 ARG 191 HA -0.03 0.19 0.58 -0.75 4.34 4.33 3bd3A1 ARG 191 HB2 0.01 -0.10 0.12 -0.04 1.90 1.88 3bd3A1 ARG 191 HB3 -0.00 0.08 0.00 -0.04 1.80 1.84 3bd3A1 ARG 191 HG2 0.01 -0.12 0.03 -0.04 1.67 1.55 3bd3A1 ARG 191 HG3 0.01 0.05 0.02 -0.04 1.67 1.71 3bd3A1 ARG 191 HD2 -0.00 0.04 -0.09 -0.04 3.22 3.12 3bd3A1 ARG 191 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 3bd3A1 THR 192 H -0.07 0.01 0.01 -0.55 8.28 7.68 3bd3A1 THR 192 HA -0.08 0.21 0.63 -0.75 4.39 4.39 3bd3A1 THR 192 HB -0.13 0.05 0.07 -0.04 4.32 4.27 3bd3A1 THR 192 HG23 0.07 -0.00 -0.02 -0.04 1.22 1.23 3bd3A1 ARG 193 H -0.30 0.08 -0.33 -0.55 8.46 7.36 3bd3A1 ARG 193 HA -0.69 0.13 0.32 -0.75 4.34 3.35 3bd3A1 ARG 193 HB2 -0.08 0.15 -0.16 -0.04 1.90 1.77 3bd3A1 ARG 193 HB3 0.08 -0.06 0.15 -0.04 1.80 1.93 3bd3A1 ARG 193 HG2 -0.01 -0.05 -0.04 -0.04 1.67 1.54 3bd3A1 ARG 193 HG3 -0.07 0.11 -0.36 -0.04 1.67 1.30 3bd3A1 ARG 193 HD2 -0.00 0.01 -0.06 -0.04 3.22 3.12 3bd3A1 ARG 193 HD3 0.07 -0.05 -0.02 -0.04 3.22 3.18 3bd3A1 LYS 194 H -0.58 0.13 0.08 -0.55 8.42 7.49 3bd3A1 LYS 194 HA -0.10 0.18 0.67 -0.75 4.32 4.32 3bd3A1 LYS 194 HB2 -0.60 -0.08 -0.17 -0.04 1.87 0.99 3bd3A1 LYS 194 HB3 -0.56 -0.02 -0.06 -0.04 1.79 1.11 3bd3A1 LYS 194 HG2 -0.35 0.03 0.13 -0.04 1.46 1.23 3bd3A1 LYS 194 HG3 -0.42 0.23 -0.25 -0.04 1.46 0.98 3bd3A1 LYS 194 HD2 -1.29 -0.02 -0.05 -0.04 1.69 0.29 3bd3A1 LYS 194 HD3 -1.88 -0.06 0.01 -0.04 1.68 -0.29 3bd3A1 LYS 194 HE2 -1.68 -0.04 0.01 -0.04 2.99 1.24 3bd3A1 LYS 194 HE3 -0.54 0.01 0.05 -0.04 2.99 2.48 3bd3A1 ASN 195 H -0.01 0.30 0.09 -0.55 8.53 8.37 3bd3A1 ASN 195 HA -0.04 0.25 0.78 -0.75 4.76 4.99 3bd3A1 ASN 195 HB2 0.26 0.12 0.03 -0.04 2.88 3.26 3bd3A1 ASN 195 HB3 0.31 0.02 -0.18 -0.04 2.79 2.90 3bd3A1 ASN 195 HD21 0.12 -0.05 -0.02 -0.04 7.03 7.04 3bd3A1 ASN 195 HD22 0.22 0.14 0.01 -0.04 7.74 8.07 3bd3A1 TYR 196 H -0.06 0.48 0.16 -0.55 8.29 8.32 3bd3A1 TYR 196 HA 0.16 0.07 0.58 -0.75 4.56 4.62 3bd3A1 TYR 196 HB2 0.03 -0.02 0.07 -0.04 3.06 3.10 3bd3A1 TYR 196 HB3 0.02 -0.05 0.06 -0.04 2.98 2.97 3bd3A1 TYR 196 HD2 0.16 -0.00 0.01 -0.04 7.15 7.27 3bd3A1 TYR 196 HE2 0.20 -0.05 0.00 -0.04 6.85 6.96 3bd3A1 LEU 197 H 0.02 0.46 0.09 -0.55 8.37 8.40 3bd3A1 LEU 197 HA -0.22 0.29 0.91 -0.75 4.35 4.56 3bd3A1 LEU 197 HB2 -0.78 -0.06 -0.31 -0.04 1.64 0.46 3bd3A1 LEU 197 HB3 -0.57 -0.02 -0.08 -0.04 1.64 0.92 3bd3A1 LEU 197 HG -1.55 0.00 -0.20 -0.04 1.64 -0.15 3bd3A1 LEU 197 HD13 -0.56 0.03 -0.36 -0.04 0.93 -0.00 3bd3A1 LEU 197 HD23 -0.46 0.02 -0.18 -0.04 0.89 0.23 3bd3A1 ALA 198 H -0.20 0.78 0.39 -0.55 8.40 8.82 3bd3A1 ALA 198 HA 0.03 0.19 0.98 -0.75 4.34 4.78 3bd3A1 ALA 198 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.46 3bd3A1 TRP 199 H 0.13 0.65 0.40 -0.55 7.97 8.59 3bd3A1 TRP 199 HA 0.19 0.31 1.12 -0.75 4.62 5.49 3bd3A1 TRP 199 HB2 0.03 -0.10 0.08 -0.04 3.23 3.20 3bd3A1 TRP 199 HB3 0.14 0.07 -0.07 -0.04 3.23 3.33 3bd3A1 TRP 199 HD1 0.04 -0.01 -0.27 -0.04 7.22 6.94 3bd3A1 TRP 199 HE1 0.11 0.06 -0.21 -0.04 10.20 10.12 3bd3A1 TRP 199 HE3 0.20 0.06 -0.27 -0.04 7.59 7.54 3bd3A1 TRP 199 HZ2 0.16 -0.02 -0.49 -0.04 7.44 7.05 3bd3A1 TRP 199 HZ3 0.13 0.03 -0.29 -0.04 7.13 6.96 3bd3A1 TRP 199 HH2 0.11 0.02 -0.52 -0.04 7.19 6.76 3bd3A1 TYR 200 H 0.59 0.78 0.38 -0.55 8.29 9.48 3bd3A1 TYR 200 HA 0.16 0.22 1.12 -0.75 4.56 5.30 3bd3A1 TYR 200 HB2 0.25 -0.04 -0.02 -0.04 3.06 3.21 3bd3A1 TYR 200 HB3 0.12 0.02 -0.09 -0.04 2.98 2.99 3bd3A1 TYR 200 HD2 0.10 0.02 -0.36 -0.04 7.15 6.87 3bd3A1 TYR 200 HE2 -0.00 -0.01 -0.18 -0.04 6.85 6.62 3bd3A1 GLN 201 H 0.13 0.64 0.33 -0.55 8.47 9.02 3bd3A1 GLN 201 HA -0.34 0.18 0.87 -0.75 4.36 4.32 3bd3A1 GLN 201 HB2 -0.04 -0.01 -0.05 -0.04 2.15 2.01 3bd3A1 GLN 201 HB3 -0.06 0.01 0.14 -0.04 2.02 2.08 3bd3A1 GLN 201 HG2 -0.11 -0.05 -0.36 -0.04 2.40 1.84 3bd3A1 GLN 201 HG3 -0.41 0.03 -0.16 -0.04 2.39 1.81 3bd3A1 GLN 201 HE21 0.25 -0.04 -0.08 -0.04 6.97 7.06 3bd3A1 GLN 201 HE22 0.41 0.01 -0.10 -0.04 7.69 7.97 3bd3A1 GLN 202 H -0.17 0.63 0.22 -0.55 8.47 8.60 3bd3A1 GLN 202 HA 0.01 0.16 0.97 -0.75 4.36 4.75 3bd3A1 GLN 202 HB2 0.13 -0.07 -0.13 -0.04 2.15 2.04 3bd3A1 GLN 202 HB3 0.24 0.07 0.16 -0.04 2.02 2.45 3bd3A1 GLN 202 HG2 0.08 -0.05 -0.09 -0.04 2.40 2.30 3bd3A1 GLN 202 HG3 0.05 -0.01 -0.36 -0.04 2.39 2.03 3bd3A1 GLN 202 HE21 -0.02 0.53 -0.17 -0.04 6.97 7.27 3bd3A1 GLN 202 HE22 -0.00 0.34 -0.10 -0.04 7.69 7.89 3bd3A1 LYS 203 H -0.01 0.19 0.02 -0.55 8.42 8.07 3bd3A1 LYS 203 HA -0.01 0.18 0.84 -0.75 4.32 4.58 3bd3A1 LYS 203 HB2 0.00 -0.06 0.03 -0.04 1.87 1.79 3bd3A1 LYS 203 HB3 0.01 0.06 0.08 -0.04 1.79 1.90 3bd3A1 LYS 203 HG2 -0.00 0.23 -0.02 -0.04 1.46 1.62 3bd3A1 LYS 203 HG3 -0.02 -0.09 -0.14 -0.04 1.46 1.17 3bd3A1 LYS 203 HD2 0.01 -0.07 -0.01 -0.04 1.69 1.58 3bd3A1 LYS 203 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 3bd3A1 LYS 203 HE2 0.05 0.21 -0.06 -0.04 2.99 3.15 3bd3A1 LYS 203 HE3 0.03 -0.10 -0.05 -0.04 2.99 2.84 3bd3A1 PRO 204 HA 0.01 -0.01 0.42 -0.51 4.44 4.34 3bd3A1 PRO 204 HB2 0.01 0.01 0.15 -0.04 2.28 2.41 3bd3A1 PRO 204 HB3 0.01 0.02 0.08 -0.04 2.02 2.08 3bd3A1 PRO 204 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 3bd3A1 PRO 204 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 3bd3A1 PRO 204 HD2 0.01 0.12 0.20 -0.04 3.68 3.97 3bd3A1 PRO 204 HD3 0.01 0.18 0.27 -0.04 3.65 4.07 3bd3A1 GLY 205 H -0.00 0.12 0.18 -0.55 8.43 8.18 3bd3A1 GLY 205 HA2 -0.01 -0.02 0.38 -0.51 4.01 3.85 3bd3A1 GLY 205 HA3 -0.01 0.02 0.38 -0.51 4.01 3.89 3bd3A1 GLN 206 H -0.00 0.27 -0.80 -0.55 8.47 7.38 3bd3A1 GLN 206 HA -0.01 0.07 0.53 -0.75 4.36 4.19 3bd3A1 GLN 206 HB2 -0.00 -0.04 -0.06 -0.04 2.15 2.01 3bd3A1 GLN 206 HB3 -0.00 0.01 0.09 -0.04 2.02 2.07 3bd3A1 GLN 206 HG2 0.00 -0.03 -0.02 -0.04 2.40 2.31 3bd3A1 GLN 206 HG3 0.00 0.14 -0.11 -0.04 2.39 2.38 3bd3A1 GLN 206 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.93 3bd3A1 GLN 206 HE22 0.01 0.04 -0.03 -0.04 7.69 7.67 3bd3A1 SER 207 H -0.00 0.07 0.14 -0.55 8.46 8.11 3bd3A1 SER 207 HA -0.02 0.13 0.62 -0.75 4.49 4.47 3bd3A1 SER 207 HB2 -0.01 0.03 0.09 -0.04 3.95 4.02 3bd3A1 SER 207 HB3 -0.01 -0.04 0.11 -0.04 3.93 3.95 3bd3A1 PRO 208 HA 0.05 0.14 0.44 -0.51 4.44 4.55 3bd3A1 PRO 208 HB2 0.06 -0.04 -0.03 -0.04 2.28 2.23 3bd3A1 PRO 208 HB3 0.03 -0.01 -0.03 -0.04 2.02 1.97 3bd3A1 PRO 208 HG2 -0.13 0.00 0.03 -0.04 2.03 1.89 3bd3A1 PRO 208 HG3 -0.10 0.06 0.04 -0.04 2.03 1.99 3bd3A1 PRO 208 HD2 -0.03 0.05 0.18 -0.04 3.68 3.84 3bd3A1 PRO 208 HD3 -0.05 0.21 0.25 -0.04 3.65 4.02 3bd3A1 LYS 209 H 0.11 0.49 0.30 -0.55 8.42 8.77 3bd3A1 LYS 209 HA 0.05 0.16 0.99 -0.75 4.32 4.76 3bd3A1 LYS 209 HB2 0.01 0.08 0.00 -0.04 1.87 1.92 3bd3A1 LYS 209 HB3 -0.00 -0.03 0.19 -0.04 1.79 1.90 3bd3A1 LYS 209 HG2 -0.05 0.06 -0.36 -0.04 1.46 1.07 3bd3A1 LYS 209 HG3 -0.01 -0.00 -0.00 -0.04 1.46 1.40 3bd3A1 LYS 209 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 3bd3A1 LYS 209 HD3 -0.06 -0.04 -0.06 -0.04 1.68 1.47 3bd3A1 LYS 209 HE2 -0.02 -0.00 -0.05 -0.04 2.99 2.88 3bd3A1 LYS 209 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 3bd3A1 LEU 210 H 0.01 0.17 0.09 -0.55 8.37 8.10 3bd3A1 LEU 210 HA -0.47 0.04 0.53 -0.75 4.35 3.70 3bd3A1 LEU 210 HB2 -0.12 -0.00 0.04 -0.04 1.64 1.52 3bd3A1 LEU 210 HB3 -0.06 0.02 0.11 -0.04 1.64 1.66 3bd3A1 LEU 210 HG -0.04 0.01 -0.41 -0.04 1.64 1.16 3bd3A1 LEU 210 HD13 -0.44 0.01 -0.09 -0.04 0.93 0.37 3bd3A1 LEU 210 HD23 -0.08 -0.01 -0.09 -0.04 0.89 0.66 3bd3A1 LEU 211 H -0.17 0.56 0.46 -0.55 8.37 8.67 3bd3A1 LEU 211 HA -0.13 0.18 0.88 -0.75 4.35 4.53 3bd3A1 LEU 211 HB2 0.05 0.02 0.03 -0.04 1.64 1.70 3bd3A1 LEU 211 HB3 -0.17 -0.02 -0.07 -0.04 1.64 1.33 3bd3A1 LEU 211 HG -0.05 0.06 -0.11 -0.04 1.64 1.51 3bd3A1 LEU 211 HD13 0.07 -0.01 -0.24 -0.04 0.93 0.70 3bd3A1 LEU 211 HD23 -0.52 0.01 -0.12 -0.04 0.89 0.22 3bd3A1 ILE 212 H 0.02 0.32 0.33 -0.55 8.25 8.37 3bd3A1 ILE 212 HA -0.09 0.29 0.89 -0.75 4.18 4.52 3bd3A1 ILE 212 HB 0.26 -0.10 -0.07 -0.04 1.89 1.94 3bd3A1 ILE 212 HG12 -0.01 0.10 -0.24 -0.04 1.49 1.30 3bd3A1 ILE 212 HG13 0.01 -0.12 -0.81 -0.04 1.21 0.25 3bd3A1 ILE 212 HG23 0.09 0.03 -0.50 -0.04 0.93 0.51 3bd3A1 ILE 212 HD13 -0.02 0.00 -0.36 -0.04 0.88 0.46 3bd3A1 TYR 213 H -0.40 0.79 0.28 -0.55 8.29 8.40 3bd3A1 TYR 213 HA -0.05 0.12 0.86 -0.75 4.56 4.74 3bd3A1 TYR 213 HB2 -0.36 -0.05 0.08 -0.04 3.06 2.69 3bd3A1 TYR 213 HB3 -0.22 0.02 -0.08 -0.04 2.98 2.66 3bd3A1 TYR 213 HD2 -0.72 -0.03 -0.23 -0.04 7.15 6.12 3bd3A1 TYR 213 HE2 -0.54 -0.03 -0.10 -0.04 6.85 6.14 3bd3A1 TRP 214 H 0.23 0.13 0.15 -0.55 7.97 7.94 3bd3A1 TRP 214 HA 0.01 0.15 0.44 -0.75 4.62 4.47 3bd3A1 TRP 214 HB2 0.05 0.16 -0.01 -0.04 3.23 3.38 3bd3A1 TRP 214 HB3 0.02 -0.02 0.33 -0.04 3.23 3.52 3bd3A1 TRP 214 HD1 0.00 0.00 -0.01 -0.04 7.22 7.17 3bd3A1 TRP 214 HE1 0.19 0.01 -0.04 -0.04 10.20 10.32 3bd3A1 TRP 214 HE3 0.14 0.01 -0.02 -0.04 7.59 7.68 3bd3A1 TRP 214 HZ2 0.08 0.00 -0.02 -0.04 7.44 7.45 3bd3A1 TRP 214 HZ3 0.18 0.01 -0.02 -0.04 7.13 7.27 3bd3A1 TRP 214 HH2 0.08 0.01 -0.02 -0.04 7.19 7.22 3bd3A1 ALA 215 H 0.17 0.55 -0.10 -0.55 8.40 8.47 3bd3A1 ALA 215 HA 0.23 0.03 0.21 -0.75 4.34 4.05 3bd3A1 ALA 215 HB3 0.31 0.04 -0.06 -0.04 1.41 1.65 3bd3A1 SER 216 H 0.17 0.41 -0.40 -0.55 8.46 8.10 3bd3A1 SER 216 HA 0.10 0.15 0.84 -0.75 4.49 4.83 3bd3A1 SER 216 HB2 0.05 -0.03 0.22 -0.04 3.95 4.16 3bd3A1 SER 216 HB3 0.10 0.03 -0.10 -0.04 3.93 3.91 3bd3A1 THR 217 H 0.04 0.41 0.09 -0.55 8.28 8.27 3bd3A1 THR 217 HA -0.05 0.10 0.77 -0.75 4.39 4.45 3bd3A1 THR 217 HB -0.59 0.04 0.14 -0.04 4.32 3.87 3bd3A1 THR 217 HG23 -0.17 0.00 -0.12 -0.04 1.22 0.89 3bd3A1 ARG 218 H -0.08 0.16 0.22 -0.55 8.46 8.21 3bd3A1 ARG 218 HA -0.10 0.13 0.69 -0.75 4.34 4.30 3bd3A1 ARG 218 HB2 -0.01 0.02 0.14 -0.04 1.90 2.00 3bd3A1 ARG 218 HB3 -0.02 -0.09 0.14 -0.04 1.80 1.79 3bd3A1 ARG 218 HG2 0.00 0.14 -0.08 -0.04 1.67 1.69 3bd3A1 ARG 218 HG3 0.02 0.01 0.06 -0.04 1.67 1.71 3bd3A1 ARG 218 HD2 0.03 -0.14 -0.06 -0.04 3.22 3.00 3bd3A1 ARG 218 HD3 0.07 0.12 -0.35 -0.04 3.22 3.02 3bd3A1 GLU 219 H -0.06 0.59 0.25 -0.55 8.60 8.83 3bd3A1 GLU 219 HA 0.14 -0.04 0.40 -0.75 4.29 4.04 3bd3A1 GLU 219 HB2 0.11 -0.11 -0.17 -0.04 2.09 1.88 3bd3A1 GLU 219 HB3 -0.00 0.14 -0.00 -0.04 1.99 2.09 3bd3A1 GLU 219 HG2 0.01 0.03 -0.05 -0.04 2.34 2.29 3bd3A1 GLU 219 HG3 0.03 0.21 -0.13 -0.04 2.34 2.41 3bd3A1 SER 220 H 0.07 0.06 0.16 -0.55 8.46 8.19 3bd3A1 SER 220 HA 0.03 0.04 0.43 -0.75 4.49 4.24 3bd3A1 SER 220 HB2 0.03 -0.00 0.06 -0.04 3.95 3.99 3bd3A1 SER 220 HB3 0.04 0.01 0.15 -0.04 3.93 4.09 3bd3A1 GLY 221 H 0.02 0.13 0.16 -0.55 8.43 8.20 3bd3A1 GLY 221 HA2 0.02 -0.05 0.33 -0.51 4.01 3.80 3bd3A1 GLY 221 HA3 0.01 0.17 0.73 -0.51 4.01 4.42 3bd3A1 VAL 222 H 0.02 0.46 -0.14 -0.55 8.24 8.02 3bd3A1 VAL 222 HA 0.04 0.12 0.76 -0.75 4.13 4.29 3bd3A1 VAL 222 HB 0.01 0.06 0.14 -0.04 2.12 2.29 3bd3A1 VAL 222 HG13 -0.02 0.02 -0.01 -0.04 0.97 0.91 3bd3A1 VAL 222 HG23 -0.06 0.01 -0.03 -0.04 0.95 0.83 3bd3A1 PRO 223 HA 0.06 0.07 0.47 -0.51 4.44 4.53 3bd3A1 PRO 223 HB2 0.06 -0.11 0.07 -0.04 2.28 2.26 3bd3A1 PRO 223 HB3 0.07 0.08 0.12 -0.04 2.02 2.25 3bd3A1 PRO 223 HG2 0.34 -0.07 0.08 -0.04 2.03 2.33 3bd3A1 PRO 223 HG3 0.19 0.06 0.07 -0.04 2.03 2.31 3bd3A1 PRO 223 HD2 0.20 0.11 0.26 -0.04 3.68 4.21 3bd3A1 PRO 223 HD3 0.12 0.25 0.24 -0.04 3.65 4.22 3bd3A1 ASP 224 H 0.03 0.13 0.16 -0.55 8.40 8.16 3bd3A1 ASP 224 HA 0.03 0.23 0.39 -0.75 4.63 4.52 3bd3A1 ASP 224 HB2 -0.01 0.03 0.12 -0.04 2.71 2.82 3bd3A1 ASP 224 HB3 0.01 0.03 0.14 -0.04 2.70 2.83 3bd3A1 ARG 225 H -0.01 -0.02 -0.77 -0.55 8.46 7.11 3bd3A1 ARG 225 HA -0.14 0.03 0.41 -0.75 4.34 3.89 3bd3A1 ARG 225 HB2 -0.36 0.08 -0.05 -0.04 1.90 1.53 3bd3A1 ARG 225 HB3 -0.35 -0.14 -0.00 -0.04 1.80 1.27 3bd3A1 ARG 225 HG2 -0.09 0.01 -0.03 -0.04 1.67 1.52 3bd3A1 ARG 225 HG3 -0.06 -0.02 -0.02 -0.04 1.67 1.53 3bd3A1 ARG 225 HD2 -0.12 -0.07 -0.00 -0.04 3.22 2.99 3bd3A1 ARG 225 HD3 -0.06 0.01 -0.01 -0.04 3.22 3.12 3bd3A1 PHE 226 H 0.10 0.44 -0.18 -0.55 8.34 8.14 3bd3A1 PHE 226 HA -0.11 0.27 0.86 -0.75 4.62 4.88 3bd3A1 PHE 226 HB2 -0.03 0.11 0.09 -0.04 3.15 3.27 3bd3A1 PHE 226 HB3 -0.06 -0.03 -0.09 -0.04 3.06 2.83 3bd3A1 PHE 226 HD2 -0.06 0.05 -0.05 -0.04 7.28 7.18 3bd3A1 PHE 226 HE2 0.01 0.00 -0.09 -0.04 7.38 7.26 3bd3A1 PHE 226 HZ 0.12 0.01 -0.09 -0.04 7.32 7.31 3bd3A1 THR 227 H -0.08 0.63 0.30 -0.55 8.28 8.58 3bd3A1 THR 227 HA -0.01 0.18 0.93 -0.75 4.39 4.73 3bd3A1 THR 227 HB -0.07 -0.10 0.05 -0.04 4.32 4.16 3bd3A1 THR 227 HG23 -0.02 0.01 -0.11 -0.04 1.22 1.05 3bd3A1 GLY 228 H -0.01 0.21 0.16 -0.55 8.43 8.25 3bd3A1 GLY 228 HA2 -0.13 0.26 1.13 -0.51 4.01 4.76 3bd3A1 GLY 228 HA3 0.06 0.07 0.38 -0.51 4.01 4.00 3bd3A1 SER 229 H 0.13 0.58 0.44 -0.55 8.46 9.07 3bd3A1 SER 229 HA 0.11 0.16 0.67 -0.75 4.49 4.66 3bd3A1 SER 229 HB2 0.02 -0.13 0.13 -0.04 3.95 3.93 3bd3A1 SER 229 HB3 0.02 0.08 -0.13 -0.04 3.93 3.86 3bd3A1 GLY 230 H 0.03 0.09 0.13 -0.55 8.43 8.14 3bd3A1 GLY 230 HA2 -0.09 -0.01 0.42 -0.51 4.01 3.82 3bd3A1 GLY 230 HA3 -0.10 0.26 0.96 -0.51 4.01 4.62 3bd3A1 SER 231 H -0.36 0.35 0.22 -0.55 8.46 8.13 3bd3A1 SER 231 HA -0.13 0.10 0.45 -0.75 4.49 4.15 3bd3A1 SER 231 HB2 -0.09 0.14 -0.21 -0.04 3.95 3.75 3bd3A1 SER 231 HB3 -0.18 -0.01 -0.06 -0.04 3.93 3.63 3bd3A1 GLY 232 H 0.03 0.13 0.01 -0.55 8.43 8.06 3bd3A1 GLY 232 HA2 0.04 -0.07 0.41 -0.51 4.01 3.87 3bd3A1 GLY 232 HA3 -0.10 0.16 0.61 -0.51 4.01 4.17 3bd3A1 THR 233 H -0.14 0.20 0.25 -0.55 8.28 8.05 3bd3A1 THR 233 HA 0.18 0.23 1.02 -0.75 4.39 5.07 3bd3A1 THR 233 HB 0.06 0.18 0.11 -0.04 4.32 4.64 3bd3A1 THR 233 HG23 0.06 -0.01 -0.38 -0.04 1.22 0.85 3bd3A1 ASP 234 H -0.25 0.12 0.13 -0.55 8.40 7.84 3bd3A1 ASP 234 HA 0.03 0.24 1.03 -0.75 4.63 5.18 3bd3A1 ASP 234 HB2 -0.04 -0.03 0.05 -0.04 2.71 2.65 3bd3A1 ASP 234 HB3 -0.10 -0.03 0.19 -0.04 2.70 2.71 3bd3A1 PHE 235 H 0.30 0.68 0.31 -0.55 8.34 9.07 3bd3A1 PHE 235 HA 0.16 0.20 1.05 -0.75 4.62 5.28 3bd3A1 PHE 235 HB2 0.21 0.01 0.03 -0.04 3.15 3.36 3bd3A1 PHE 235 HB3 0.39 0.09 0.00 -0.04 3.06 3.50 3bd3A1 PHE 235 HD2 0.12 0.24 -0.26 -0.04 7.28 7.33 3bd3A1 PHE 235 HE2 0.07 0.06 -0.32 -0.04 7.38 7.15 3bd3A1 PHE 235 HZ 0.05 -0.15 -0.29 -0.04 7.32 6.89 3bd3A1 THR 236 H 0.35 0.69 0.31 -0.55 8.28 9.09 3bd3A1 THR 236 HA 0.22 0.33 1.14 -0.75 4.39 5.32 3bd3A1 THR 236 HB 0.04 -0.08 -0.03 -0.04 4.32 4.21 3bd3A1 THR 236 HG23 -0.05 0.01 -0.19 -0.04 1.22 0.95 3bd3A1 LEU 237 H -0.36 0.61 0.33 -0.55 8.37 8.40 3bd3A1 LEU 237 HA -0.68 0.26 1.03 -0.75 4.35 4.21 3bd3A1 LEU 237 HB2 -3.36 -0.03 -0.09 -0.04 1.64 -1.89 3bd3A1 LEU 237 HB3 -1.23 -0.04 0.06 -0.04 1.64 0.40 3bd3A1 LEU 237 HG -0.47 0.03 -0.36 -0.04 1.64 0.80 3bd3A1 LEU 237 HD13 -0.46 0.02 -0.16 -0.04 0.93 0.29 3bd3A1 LEU 237 HD23 -0.28 -0.02 -0.17 -0.04 0.89 0.39 3bd3A1 THR 238 H -0.25 0.84 0.36 -0.55 8.28 8.68 3bd3A1 THR 238 HA -0.19 0.25 1.15 -0.75 4.39 4.85 3bd3A1 THR 238 HB -0.12 -0.01 0.13 -0.04 4.32 4.27 3bd3A1 THR 238 HG23 -0.11 -0.00 -0.14 -0.04 1.22 0.92 3bd3A1 ILE 239 H -0.20 0.63 0.26 -0.55 8.25 8.39 3bd3A1 ILE 239 HA -0.42 0.34 0.89 -0.75 4.18 4.24 3bd3A1 ILE 239 HB -0.26 -0.05 0.10 -0.04 1.89 1.64 3bd3A1 ILE 239 HG12 -0.38 0.04 -0.18 -0.04 1.49 0.92 3bd3A1 ILE 239 HG13 -0.32 -0.03 -0.46 -0.04 1.21 0.36 3bd3A1 ILE 239 HG23 -0.51 -0.03 -0.24 -0.04 0.93 0.11 3bd3A1 ILE 239 HD13 -0.47 -0.01 -0.15 -0.04 0.88 0.22 3bd3A1 SER 240 H -0.25 0.68 0.18 -0.55 8.46 8.53 3bd3A1 SER 240 HA -0.12 0.01 0.37 -0.75 4.49 3.99 3bd3A1 SER 240 HB2 -0.15 -0.17 0.16 -0.04 3.95 3.75 3bd3A1 SER 240 HB3 -0.09 0.01 -0.03 -0.04 3.93 3.77 3bd3A1 SER 241 H -0.15 0.07 -0.13 -0.55 8.46 7.69 3bd3A1 SER 241 HA -0.08 0.40 0.47 -0.75 4.49 4.53 3bd3A1 SER 241 HB2 -0.05 -0.01 0.06 -0.04 3.95 3.91 3bd3A1 SER 241 HB3 -0.06 0.04 -0.10 -0.04 3.93 3.78 3bd3A1 VAL 242 H -0.09 0.79 -0.06 -0.55 8.24 8.34 3bd3A1 VAL 242 HA -0.10 -0.02 0.27 -0.75 4.13 3.52 3bd3A1 VAL 242 HB -0.04 -0.03 -0.05 -0.04 2.12 1.96 3bd3A1 VAL 242 HG13 -0.00 -0.01 -0.29 -0.04 0.97 0.63 3bd3A1 VAL 242 HG23 -0.09 0.08 -0.10 -0.04 0.95 0.80 3bd3A1 GLN 243 H -0.01 0.18 0.17 -0.55 8.47 8.27 3bd3A1 GLN 243 HA 0.00 0.16 0.83 -0.75 4.36 4.59 3bd3A1 GLN 243 HB2 0.02 -0.02 0.04 -0.04 2.15 2.14 3bd3A1 GLN 243 HB3 0.01 -0.07 0.14 -0.04 2.02 2.06 3bd3A1 GLN 243 HG2 -0.01 0.02 -0.06 -0.04 2.40 2.31 3bd3A1 GLN 243 HG3 -0.03 0.30 -0.29 -0.04 2.39 2.32 3bd3A1 GLN 243 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 3bd3A1 GLN 243 HE22 -0.04 0.13 -0.01 -0.04 7.69 7.73 3bd3A1 ALA 244 H 0.02 0.19 0.15 -0.55 8.40 8.22 3bd3A1 ALA 244 HA 0.03 0.09 0.38 -0.75 4.34 4.08 3bd3A1 ALA 244 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 3bd3A1 GLU 245 H 0.05 0.03 -0.26 -0.55 8.60 7.87 3bd3A1 GLU 245 HA 0.06 0.16 0.46 -0.75 4.29 4.21 3bd3A1 GLU 245 HB2 0.07 0.07 0.07 -0.04 2.09 2.27 3bd3A1 GLU 245 HB3 0.05 -0.01 0.06 -0.04 1.99 2.06 3bd3A1 GLU 245 HG2 0.08 -0.02 -0.14 -0.04 2.34 2.23 3bd3A1 GLU 245 HG3 0.08 0.06 -0.06 -0.04 2.34 2.38 3bd3A1 ASP 246 H 0.09 0.49 -0.43 -0.55 8.40 8.00 3bd3A1 ASP 246 HA 0.28 0.14 0.52 -0.75 4.63 4.82 3bd3A1 ASP 246 HB2 0.09 0.08 0.02 -0.04 2.71 2.86 3bd3A1 ASP 246 HB3 0.21 0.01 0.00 -0.04 2.70 2.88 3bd3A1 LEU 247 H 0.09 0.26 -0.28 -0.55 8.37 7.90 3bd3A1 LEU 247 HA 0.11 0.12 0.41 -0.75 4.35 4.24 3bd3A1 LEU 247 HB2 0.05 0.02 0.19 -0.04 1.64 1.86 3bd3A1 LEU 247 HB3 0.05 -0.00 0.12 -0.04 1.64 1.77 3bd3A1 LEU 247 HG 0.05 0.08 0.16 -0.04 1.64 1.89 3bd3A1 LEU 247 HD13 0.03 -0.03 0.10 -0.04 0.93 1.00 3bd3A1 LEU 247 HD23 0.05 -0.03 -0.06 -0.04 0.89 0.81 3bd3A1 ALA 248 H 0.13 0.36 0.46 -0.55 8.40 8.80 3bd3A1 ALA 248 HA -0.00 0.01 0.45 -0.75 4.34 4.04 3bd3A1 ALA 248 HB3 -0.15 0.08 -0.23 -0.04 1.41 1.07 3bd3A1 VAL 249 H -0.09 0.68 0.34 -0.55 8.24 8.62 3bd3A1 VAL 249 HA -0.01 0.24 1.02 -0.75 4.13 4.63 3bd3A1 VAL 249 HB 0.04 0.00 0.11 -0.04 2.12 2.24 3bd3A1 VAL 249 HG13 -0.43 -0.01 -0.26 -0.04 0.97 0.22 3bd3A1 VAL 249 HG23 0.01 -0.01 -0.07 -0.04 0.95 0.83 3bd3A1 TYR 250 H 0.16 0.70 0.31 -0.55 8.29 8.90 3bd3A1 TYR 250 HA 0.21 0.33 1.11 -0.75 4.56 5.45 3bd3A1 TYR 250 HB2 0.15 0.00 0.14 -0.04 3.06 3.31 3bd3A1 TYR 250 HB3 0.33 -0.01 -0.03 -0.04 2.98 3.23 3bd3A1 TYR 250 HD2 0.12 0.09 -0.10 -0.04 7.15 7.22 3bd3A1 TYR 250 HE2 0.10 0.03 -0.10 -0.04 6.85 6.85 3bd3A1 TYR 251 H 0.49 0.50 0.29 -0.55 8.29 9.02 3bd3A1 TYR 251 HA 0.22 0.10 0.99 -0.75 4.56 5.11 3bd3A1 TYR 251 HB2 0.23 -0.05 -0.04 -0.04 3.06 3.17 3bd3A1 TYR 251 HB3 0.25 0.06 -0.03 -0.04 2.98 3.22 3bd3A1 TYR 251 HD2 0.08 0.14 -0.18 -0.04 7.15 7.15 3bd3A1 TYR 251 HE2 -0.01 0.06 -0.17 -0.04 6.85 6.69 3bd3A1 CYS 252 H 0.06 0.08 0.21 -0.55 8.50 8.30 3bd3A1 CYS 252 HA -0.46 0.39 1.12 -0.75 4.58 4.88 3bd3A1 CYS 252 HB2 -0.96 0.06 0.01 -0.04 2.97 2.04 3bd3A1 CYS 252 HB3 -1.80 0.02 -0.06 -0.04 2.97 1.09 3bd3A1 LYS 253 H -0.26 0.63 0.30 -0.55 8.42 8.54 3bd3A1 LYS 253 HA -0.50 0.41 0.98 -0.75 4.32 4.45 3bd3A1 LYS 253 HB2 -0.99 -0.00 -0.21 -0.04 1.87 0.63 3bd3A1 LYS 253 HB3 -0.05 -0.09 -0.02 -0.04 1.79 1.59 3bd3A1 LYS 253 HG2 -0.33 0.03 -0.41 -0.04 1.46 0.71 3bd3A1 LYS 253 HG3 -1.21 0.01 -0.15 -0.04 1.46 0.06 3bd3A1 LYS 253 HD2 -0.49 -0.00 -0.15 -0.04 1.69 1.01 3bd3A1 LYS 253 HD3 -0.00 -0.06 -0.16 -0.04 1.68 1.42 3bd3A1 LYS 253 HE2 -0.07 0.01 -0.11 -0.04 2.99 2.77 3bd3A1 LYS 253 HE3 0.04 -0.01 -0.11 -0.04 2.99 2.87 3bd3A1 GLN 254 H -0.20 0.67 0.34 -0.55 8.47 8.75 3bd3A1 GLN 254 HA -0.11 0.27 1.11 -0.75 4.36 4.88 3bd3A1 GLN 254 HB2 0.03 -0.08 0.13 -0.04 2.15 2.19 3bd3A1 GLN 254 HB3 -0.08 -0.00 0.04 -0.04 2.02 1.94 3bd3A1 GLN 254 HG2 0.10 -0.00 0.06 -0.04 2.40 2.51 3bd3A1 GLN 254 HG3 0.02 0.25 0.33 -0.04 2.39 2.94 3bd3A1 GLN 254 HE21 0.28 -0.30 -0.05 -0.04 6.97 6.85 3bd3A1 GLN 254 HE22 0.18 0.41 -0.47 -0.04 7.69 7.76 3bd3A1 SER 255 H 0.02 0.62 0.20 -0.55 8.46 8.76 3bd3A1 SER 255 HA -0.53 0.22 0.86 -0.75 4.49 4.29 3bd3A1 SER 255 HB2 -0.03 -0.07 0.08 -0.04 3.95 3.89 3bd3A1 SER 255 HB3 -0.28 0.04 0.16 -0.04 3.93 3.81 3bd3A1 TYR 256 H 0.05 0.02 -0.18 -0.55 8.29 7.63 3bd3A1 TYR 256 HA -0.24 0.24 0.91 -0.75 4.56 4.72 3bd3A1 TYR 256 HB2 0.04 0.01 0.10 -0.04 3.06 3.17 3bd3A1 TYR 256 HB3 -0.07 -0.22 0.23 -0.04 2.98 2.88 3bd3A1 TYR 256 HD2 -0.46 0.02 0.03 -0.04 7.15 6.70 3bd3A1 TYR 256 HE2 -0.25 -0.05 -0.03 -0.04 6.85 6.48 3bd3A1 TYR 257 H 0.20 0.09 0.11 -0.55 8.29 8.13 3bd3A1 TYR 257 HA -0.13 0.14 0.43 -0.75 4.56 4.24 3bd3A1 TYR 257 HB2 0.10 -0.13 0.10 -0.04 3.06 3.10 3bd3A1 TYR 257 HB3 0.04 0.08 -0.02 -0.04 2.98 3.04 3bd3A1 TYR 257 HD2 0.10 -0.00 0.01 -0.04 7.15 7.22 3bd3A1 TYR 257 HE2 0.16 0.10 -0.02 -0.04 6.85 7.05 3bd3A1 HIS 258 H 0.24 -0.07 -0.16 -0.55 8.41 7.88 3bd3A1 HIS 258 HA 0.05 0.03 0.10 -0.75 4.63 4.06 3bd3A1 HIS 258 HB2 -0.01 0.13 -0.66 -0.04 3.26 2.67 3bd3A1 HIS 258 HB3 0.01 0.05 0.22 -0.04 3.20 3.44 3bd3A1 HIS 258 HD2 -0.03 0.04 -0.01 -0.04 6.97 6.92 3bd3A1 HIS 258 HE1 -0.04 -0.02 -0.04 -0.04 7.75 7.61 3bd3A1 MET 259 H 0.20 -0.07 -0.08 -0.55 8.47 7.98 3bd3A1 MET 259 HA 0.09 0.20 0.71 -0.75 4.52 4.76 3bd3A1 MET 259 HB2 0.12 -0.07 0.10 -0.04 2.15 2.26 3bd3A1 MET 259 HB3 0.11 0.08 0.02 -0.04 2.03 2.19 3bd3A1 MET 259 HG2 0.06 0.05 -0.07 -0.04 2.63 2.63 3bd3A1 MET 259 HG3 0.11 -0.10 -0.20 -0.04 2.56 2.33 3bd3A1 MET 259 HE3 -0.15 -0.03 -0.01 -0.04 2.10 1.86 3bd3A1 TYR 260 H 0.23 -0.01 0.00 -0.55 8.29 7.97 3bd3A1 TYR 260 HA 0.04 0.17 0.79 -0.75 4.56 4.81 3bd3A1 TYR 260 HB2 0.04 0.32 0.02 -0.04 3.06 3.40 3bd3A1 TYR 260 HB3 0.05 -0.12 0.04 -0.04 2.98 2.90 3bd3A1 TYR 260 HD2 0.04 0.00 0.04 -0.04 7.15 7.19 3bd3A1 TYR 260 HE2 0.03 0.02 0.07 -0.04 6.85 6.93 3bd3A1 THR 261 H -0.05 0.20 -0.01 -0.55 8.28 7.87 3bd3A1 THR 261 HA 0.05 0.10 0.61 -0.75 4.39 4.39 3bd3A1 THR 261 HB 0.15 -0.02 0.11 -0.04 4.32 4.52 3bd3A1 THR 261 HG23 -0.23 0.03 -0.06 -0.04 1.22 0.91 3bd3A1 PHE 262 H 0.17 0.08 0.10 -0.55 8.34 8.15 3bd3A1 PHE 262 HA -0.03 0.35 1.24 -0.75 4.62 5.43 3bd3A1 PHE 262 HB2 -0.12 -0.03 0.07 -0.04 3.15 3.02 3bd3A1 PHE 262 HB3 -0.03 0.12 0.07 -0.04 3.06 3.19 3bd3A1 PHE 262 HD2 -0.15 -0.04 -0.10 -0.04 7.28 6.94 3bd3A1 PHE 262 HE2 -0.43 -0.01 -0.13 -0.04 7.38 6.78 3bd3A1 PHE 262 HZ -0.32 0.00 -0.11 -0.04 7.32 6.85 3bd3A1 GLY 263 H 0.17 0.42 0.32 -0.55 8.43 8.80 3bd3A1 GLY 263 HA2 0.16 0.24 0.56 -0.51 4.01 4.46 3bd3A1 GLY 263 HA3 0.12 -0.07 0.31 -0.51 4.01 3.85 3bd3A1 SER 264 H 0.15 0.07 0.20 -0.55 8.46 8.32 3bd3A1 SER 264 HA 0.18 0.13 0.46 -0.75 4.49 4.50 3bd3A1 SER 264 HB2 0.10 0.02 0.18 -0.04 3.95 4.20 3bd3A1 SER 264 HB3 0.12 -0.00 0.18 -0.04 3.93 4.19 3bd3A1 GLY 265 H 0.09 -0.14 -0.32 -0.55 8.43 7.52 3bd3A1 GLY 265 HA2 -0.24 0.21 0.38 -0.51 4.01 3.84 3bd3A1 GLY 265 HA3 -0.57 0.11 0.43 -0.51 4.01 3.48 3bd3A1 THR 266 H -0.05 0.43 0.25 -0.55 8.28 8.36 3bd3A1 THR 266 HA 0.04 0.34 0.95 -0.75 4.39 4.97 3bd3A1 THR 266 HB 0.18 -0.11 0.11 -0.04 4.32 4.46 3bd3A1 THR 266 HG23 0.07 -0.01 -0.34 -0.04 1.22 0.90 3bd3A1 LYS 267 H 0.03 0.68 0.31 -0.55 8.42 8.89 3bd3A1 LYS 267 HA 0.06 0.12 0.83 -0.75 4.32 4.57 3bd3A1 LYS 267 HB2 0.02 -0.00 0.10 -0.04 1.87 1.95 3bd3A1 LYS 267 HB3 0.03 -0.05 0.22 -0.04 1.79 1.96 3bd3A1 LYS 267 HG2 0.05 0.02 -0.31 -0.04 1.46 1.17 3bd3A1 LYS 267 HG3 0.04 0.03 -0.04 -0.04 1.46 1.44 3bd3A1 LYS 267 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 3bd3A1 LYS 267 HD3 0.03 -0.04 -0.07 -0.04 1.68 1.55 3bd3A1 LYS 267 HE2 0.03 0.02 -0.13 -0.04 2.99 2.87 3bd3A1 LYS 267 HE3 0.03 0.01 -0.06 -0.04 2.99 2.92 3bd3A1 LEU 268 H 0.14 0.75 0.46 -0.55 8.37 9.17 3bd3A1 LEU 268 HA 0.07 0.20 1.04 -0.75 4.35 4.90 3bd3A1 LEU 268 HB2 0.17 -0.01 -0.03 -0.04 1.64 1.72 3bd3A1 LEU 268 HB3 0.31 0.04 0.20 -0.04 1.64 2.15 3bd3A1 LEU 268 HG 0.08 -0.05 -0.36 -0.04 1.64 1.28 3bd3A1 LEU 268 HD13 0.00 0.01 -0.06 -0.04 0.93 0.84 3bd3A1 LEU 268 HD23 0.03 0.02 -0.16 -0.04 0.89 0.74 3bd3A1 GLU 269 H 0.04 0.66 0.37 -0.55 8.60 9.13 3bd3A1 GLU 269 HA 0.05 0.11 0.80 -0.75 4.29 4.48 3bd3A1 GLU 269 HB2 0.03 -0.02 0.10 -0.04 2.09 2.16 3bd3A1 GLU 269 HB3 0.04 0.01 -0.17 -0.04 1.99 1.82 3bd3A1 GLU 269 HG2 0.03 0.17 -0.03 -0.04 2.34 2.47 3bd3A1 GLU 269 HG3 0.02 0.04 -0.26 -0.04 2.34 2.11 3bd3A1 ILE 270 H 0.02 0.15 0.16 -0.55 8.25 8.04 3bd3A1 ILE 270 HA 0.01 0.42 1.04 -0.75 4.18 4.89 3bd3A1 ILE 270 HB 0.02 -0.02 0.08 -0.04 1.89 1.93 3bd3A1 ILE 270 HG12 0.01 0.08 -0.33 -0.04 1.49 1.21 3bd3A1 ILE 270 HG13 0.03 -0.03 -0.32 -0.04 1.21 0.85 3bd3A1 ILE 270 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 3bd3A1 ILE 270 HD13 0.02 -0.03 -0.28 -0.04 0.88 0.54 3bd3A1 LYS 271 H 0.01 0.65 0.06 -0.55 8.42 8.58 3bd3A1 LYS 271 HA 0.00 0.02 0.06 -0.75 4.32 3.65 3bd3A1 LYS 271 HB2 0.01 0.29 -0.04 -0.04 1.87 2.08 3bd3A1 LYS 271 HB3 0.01 0.00 0.08 -0.04 1.79 1.83 3bd3A1 LYS 271 HG2 0.00 -0.10 -0.13 -0.04 1.46 1.20 3bd3A1 LYS 271 HG3 0.00 0.02 -0.05 -0.04 1.46 1.39 3bd3A1 LYS 271 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 3bd3A1 LYS 271 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 3bd3A1 LYS 271 HE2 0.00 0.02 0.01 -0.04 2.99 2.99 3bd3A1 LYS 271 HE3 0.00 0.00 0.00 -0.04 2.99 2.95