============================================================================= 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. TRP 13 1.040 19.854 47.977 20.972 -99.200 -91.000 TRP6 13 1.020 20.090 50.184 20.216 -99.200 -91.000 TYR 22 0.840 18.705 52.602 39.839 -99.200 -91.000 TYR 29 0.840 13.605 52.637 48.189 -99.200 -91.000 HIS 53 0.900 7.100 51.668 38.791 -99.200 -91.000 PHE 57 1.000 4.063 46.355 49.458 -99.200 -91.000 HIS 65 0.900 6.823 39.348 41.375 -99.200 -91.000 TYR 82 0.840 5.277 39.825 23.298 -99.200 -91.000 TYR 88 0.840 17.756 45.411 28.462 -99.200 -91.000 TYR 104 0.840 3.278 37.442 26.014 -99.200 -91.000 PHE 117 1.000 13.877 36.024 43.892 -99.200 -91.000 TYR 124 0.840 11.765 26.012 33.082 -99.200 -91.000 HIS 130 0.900 13.317 32.067 26.684 -99.200 -91.000 PHE 147 1.000 10.684 46.643 49.602 -99.200 -91.000 TRP 155 1.040 12.537 39.946 49.582 -99.200 -91.000 TRP6 155 1.020 12.311 40.193 47.251 -99.200 -91.000 PHE 156 1.000 11.103 37.503 54.453 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p6oB1 GLY 198 HA2 0.05 -0.02 0.13 -0.51 4.01 3.66 1p6oB1 GLY 198 HA3 0.04 -0.06 0.13 -0.51 4.01 3.60 1p6oB1 SER 199 H 0.02 0.10 0.10 -0.55 8.46 8.14 1p6oB1 SER 199 HA 0.01 0.16 0.63 -0.75 4.49 4.55 1p6oB1 SER 199 HB2 0.01 0.11 0.04 -0.04 3.95 4.07 1p6oB1 SER 199 HB3 0.01 0.04 0.09 -0.04 3.93 4.03 1p6oB1 SER 200 H 0.01 0.19 0.19 -0.55 8.46 8.30 1p6oB1 SER 200 HA 0.01 0.14 0.52 -0.75 4.49 4.40 1p6oB1 SER 200 HB2 0.01 0.03 0.13 -0.04 3.95 4.07 1p6oB1 SER 200 HB3 0.01 0.03 0.14 -0.04 3.93 4.06 1p6oB1 MET 201 H 0.01 -0.04 -0.38 -0.55 8.47 7.51 1p6oB1 MET 201 HA 0.01 0.26 0.71 -0.75 4.52 4.74 1p6oB1 MET 201 HB2 0.01 -0.04 0.01 -0.04 2.15 2.09 1p6oB1 MET 201 HB3 0.00 0.03 0.09 -0.04 2.03 2.12 1p6oB1 MET 201 HG2 0.00 0.09 -0.11 -0.04 2.63 2.57 1p6oB1 MET 201 HG3 0.01 -0.11 -0.13 -0.04 2.56 2.29 1p6oB1 MET 201 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 1p6oB1 VAL 202 H 0.01 0.20 -0.35 -0.55 8.24 7.56 1p6oB1 VAL 202 HA 0.01 0.05 0.51 -0.75 4.13 3.94 1p6oB1 VAL 202 HB 0.01 0.17 0.08 -0.04 2.12 2.34 1p6oB1 VAL 202 HG13 0.01 -0.02 -0.25 -0.04 0.97 0.68 1p6oB1 VAL 202 HG23 0.02 -0.03 0.03 -0.04 0.95 0.93 1p6oB1 THR 203 H 0.01 0.26 0.22 -0.55 8.28 8.23 1p6oB1 THR 203 HA 0.01 0.13 0.72 -0.75 4.39 4.50 1p6oB1 THR 203 HB 0.01 0.09 -0.13 -0.04 4.32 4.25 1p6oB1 THR 203 HG23 0.01 0.01 -0.10 -0.04 1.22 1.09 1p6oB1 GLY 204 H 0.01 0.08 0.16 -0.55 8.43 8.13 1p6oB1 GLY 204 HA2 0.01 0.13 0.58 -0.51 4.01 4.23 1p6oB1 GLY 204 HA3 0.01 -0.04 0.42 -0.51 4.01 3.89 1p6oB1 GLY 205 H 0.02 0.44 0.26 -0.55 8.43 8.60 1p6oB1 GLY 205 HA2 0.01 0.11 0.45 -0.51 4.01 4.06 1p6oB1 GLY 205 HA3 0.01 -0.02 0.29 -0.51 4.01 3.78 1p6oB1 MET 206 H 0.01 0.10 0.12 -0.55 8.47 8.15 1p6oB1 MET 206 HA 0.01 0.09 0.64 -0.75 4.52 4.51 1p6oB1 MET 206 HB2 0.01 -0.01 0.05 -0.04 2.15 2.16 1p6oB1 MET 206 HB3 0.00 0.06 0.07 -0.04 2.03 2.12 1p6oB1 MET 206 HG2 0.00 0.01 0.04 -0.04 2.63 2.64 1p6oB1 MET 206 HG3 0.01 0.00 0.05 -0.04 2.56 2.58 1p6oB1 MET 206 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 1p6oB1 ALA 207 H 0.01 0.10 0.12 -0.55 8.40 8.08 1p6oB1 ALA 207 HA 0.03 0.04 0.54 -0.75 4.34 4.20 1p6oB1 ALA 207 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 1p6oB1 SER 208 H 0.06 0.10 0.16 -0.55 8.46 8.23 1p6oB1 SER 208 HA -0.02 0.26 0.81 -0.75 4.49 4.79 1p6oB1 SER 208 HB2 0.10 0.18 -0.03 -0.04 3.95 4.15 1p6oB1 SER 208 HB3 0.16 -0.05 0.03 -0.04 3.93 4.02 1p6oB1 LYS 209 H -0.24 0.28 0.12 -0.55 8.42 8.03 1p6oB1 LYS 209 HA -0.23 0.09 0.34 -0.75 4.32 3.77 1p6oB1 LYS 209 HB2 -0.61 0.03 0.09 -0.04 1.87 1.35 1p6oB1 LYS 209 HB3 -0.38 0.05 0.12 -0.04 1.79 1.54 1p6oB1 LYS 209 HG2 -0.81 -0.01 0.07 -0.04 1.46 0.67 1p6oB1 LYS 209 HG3 -2.58 0.00 -0.20 -0.04 1.46 -1.35 1p6oB1 LYS 209 HD2 -0.40 -0.00 0.02 -0.04 1.69 1.27 1p6oB1 LYS 209 HD3 -0.48 0.11 -0.02 -0.04 1.68 1.26 1p6oB1 LYS 209 HE2 -1.56 0.02 -0.08 -0.04 2.99 1.33 1p6oB1 LYS 209 HE3 -0.79 -0.06 -0.03 -0.04 2.99 2.07 1p6oB1 TRP 210 H -0.09 0.08 -0.44 -0.55 7.97 6.97 1p6oB1 TRP 210 HA 0.00 0.20 0.67 -0.75 4.62 4.75 1p6oB1 TRP 210 HB2 0.13 0.02 -0.08 -0.04 3.23 3.26 1p6oB1 TRP 210 HB3 0.02 0.01 0.08 -0.04 3.23 3.30 1p6oB1 TRP 210 HD1 0.07 -0.00 -0.03 -0.04 7.22 7.21 1p6oB1 TRP 210 HE1 0.03 0.37 -0.23 -0.04 10.20 10.33 1p6oB1 TRP 210 HE3 -0.01 -0.07 -0.02 -0.04 7.59 7.45 1p6oB1 TRP 210 HZ2 0.01 0.12 -0.26 -0.04 7.44 7.27 1p6oB1 TRP 210 HZ3 -0.00 -0.00 -0.05 -0.04 7.13 7.04 1p6oB1 TRP 210 HH2 0.00 0.03 -0.11 -0.04 7.19 7.08 1p6oB1 ASP 211 H 0.11 0.57 -0.28 -0.55 8.40 8.26 1p6oB1 ASP 211 HA 0.22 0.04 0.31 -0.75 4.63 4.44 1p6oB1 ASP 211 HB2 0.10 0.12 0.10 -0.04 2.71 2.99 1p6oB1 ASP 211 HB3 0.18 -0.00 -0.04 -0.04 2.70 2.79 1p6oB1 GLN 212 H 0.03 0.24 -0.14 -0.55 8.47 8.06 1p6oB1 GLN 212 HA 0.01 0.07 0.49 -0.75 4.36 4.17 1p6oB1 GLN 212 HB2 0.00 0.04 0.08 -0.04 2.15 2.24 1p6oB1 GLN 212 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 1p6oB1 GLN 212 HG2 0.00 0.06 -0.04 -0.04 2.40 2.38 1p6oB1 GLN 212 HG3 0.01 -0.01 -0.20 -0.04 2.39 2.15 1p6oB1 GLN 212 HE21 -0.01 -0.00 -0.00 -0.04 6.97 6.91 1p6oB1 GLN 212 HE22 -0.00 -0.03 -0.00 -0.04 7.69 7.62 1p6oB1 LYS 213 H 0.05 0.16 -0.26 -0.55 8.42 7.82 1p6oB1 LYS 213 HA 0.00 0.05 0.38 -0.75 4.32 4.00 1p6oB1 LYS 213 HB2 0.14 0.01 0.09 -0.04 1.87 2.07 1p6oB1 LYS 213 HB3 0.14 0.12 0.13 -0.04 1.79 2.14 1p6oB1 LYS 213 HG2 -0.04 -0.02 -0.26 -0.04 1.46 1.10 1p6oB1 LYS 213 HG3 0.02 -0.03 0.01 -0.04 1.46 1.42 1p6oB1 LYS 213 HD2 0.16 -0.01 0.02 -0.04 1.69 1.81 1p6oB1 LYS 213 HD3 0.03 0.03 0.02 -0.04 1.68 1.73 1p6oB1 LYS 213 HE2 -0.08 -0.04 -0.03 -0.04 2.99 2.80 1p6oB1 LYS 213 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.87 1p6oB1 GLY 214 H -0.28 0.56 -0.15 -0.55 8.43 8.01 1p6oB1 GLY 214 HA2 -0.45 0.05 0.27 -0.51 4.01 3.37 1p6oB1 GLY 214 HA3 -1.80 0.06 0.22 -0.51 4.01 1.98 1p6oB1 MET 215 H -0.20 0.68 -0.09 -0.55 8.47 8.32 1p6oB1 MET 215 HA 0.06 -0.00 0.50 -0.75 4.52 4.33 1p6oB1 MET 215 HB2 0.12 0.00 0.05 -0.04 2.15 2.28 1p6oB1 MET 215 HB3 0.03 0.00 0.05 -0.04 2.03 2.07 1p6oB1 MET 215 HG2 0.07 -0.01 -0.02 -0.04 2.63 2.63 1p6oB1 MET 215 HG3 0.07 -0.05 -0.03 -0.04 2.56 2.51 1p6oB1 MET 215 HE3 0.22 0.05 -0.27 -0.04 2.10 2.07 1p6oB1 ASP 216 H -0.03 0.66 -0.23 -0.55 8.40 8.25 1p6oB1 ASP 216 HA 0.08 -0.03 0.48 -0.75 4.63 4.41 1p6oB1 ASP 216 HB2 0.00 0.14 0.15 -0.04 2.71 2.96 1p6oB1 ASP 216 HB3 0.03 -0.03 -0.01 -0.04 2.70 2.65 1p6oB1 ILE 217 H -0.04 0.63 -0.11 -0.55 8.25 8.19 1p6oB1 ILE 217 HA 0.01 0.05 0.53 -0.75 4.18 4.01 1p6oB1 ILE 217 HB -0.05 0.08 0.11 -0.04 1.89 2.00 1p6oB1 ILE 217 HG12 -0.01 -0.03 0.01 -0.04 1.49 1.42 1p6oB1 ILE 217 HG13 -0.02 0.07 0.06 -0.04 1.21 1.27 1p6oB1 ILE 217 HG23 0.00 -0.00 -0.15 -0.04 0.93 0.74 1p6oB1 ILE 217 HD13 -0.04 -0.01 -0.06 -0.04 0.88 0.72 1p6oB1 ALA 218 H 0.02 0.62 -0.18 -0.55 8.40 8.31 1p6oB1 ALA 218 HA 0.06 0.04 0.20 -0.75 4.34 3.88 1p6oB1 ALA 218 HB3 0.12 0.03 -0.13 -0.04 1.41 1.38 1p6oB1 TYR 219 H 0.15 0.71 -0.21 -0.55 8.29 8.39 1p6oB1 TYR 219 HA -0.01 -0.06 0.44 -0.75 4.56 4.18 1p6oB1 TYR 219 HB2 -0.01 -0.07 0.08 -0.04 3.06 3.03 1p6oB1 TYR 219 HB3 -0.01 0.14 0.12 -0.04 2.98 3.20 1p6oB1 TYR 219 HD2 -0.03 0.02 -0.10 -0.04 7.15 7.00 1p6oB1 TYR 219 HE2 -0.05 0.08 -0.11 -0.04 6.85 6.73 1p6oB1 GLU 220 H 0.03 0.64 -0.14 -0.55 8.60 8.58 1p6oB1 GLU 220 HA -0.21 -0.01 0.47 -0.75 4.29 3.78 1p6oB1 GLU 220 HB2 0.01 0.03 0.13 -0.04 2.09 2.22 1p6oB1 GLU 220 HB3 -0.02 0.14 0.18 -0.04 1.99 2.25 1p6oB1 GLU 220 HG2 -0.04 0.00 -0.19 -0.04 2.34 2.07 1p6oB1 GLU 220 HG3 -0.05 -0.05 0.02 -0.04 2.34 2.22 1p6oB1 GLU 221 H -0.04 0.59 -0.24 -0.55 8.60 8.36 1p6oB1 GLU 221 HA -0.07 0.03 0.47 -0.75 4.29 3.97 1p6oB1 GLU 221 HB2 0.03 0.08 0.24 -0.04 2.09 2.41 1p6oB1 GLU 221 HB3 0.13 -0.01 -0.08 -0.04 1.99 1.99 1p6oB1 GLU 221 HG2 0.03 0.12 0.03 -0.04 2.34 2.47 1p6oB1 GLU 221 HG3 0.07 0.02 0.10 -0.04 2.34 2.48 1p6oB1 ALA 222 H -0.13 0.54 -0.10 -0.55 8.40 8.16 1p6oB1 ALA 222 HA -0.10 -0.04 0.18 -0.75 4.34 3.63 1p6oB1 ALA 222 HB3 -0.14 0.02 -0.05 -0.04 1.41 1.20 1p6oB1 ALA 223 H -0.46 0.62 -0.20 -0.55 8.40 7.82 1p6oB1 ALA 223 HA -0.17 0.01 0.37 -0.75 4.34 3.80 1p6oB1 ALA 223 HB3 -0.39 0.02 0.07 -0.04 1.41 1.07 1p6oB1 LEU 224 H -0.23 0.55 -0.17 -0.55 8.37 7.98 1p6oB1 LEU 224 HA -0.12 0.03 0.47 -0.75 4.35 3.98 1p6oB1 LEU 224 HB2 -0.13 0.02 0.10 -0.04 1.64 1.58 1p6oB1 LEU 224 HB3 -0.34 0.08 0.17 -0.04 1.64 1.52 1p6oB1 LEU 224 HG -0.25 -0.00 -0.32 -0.04 1.64 1.02 1p6oB1 LEU 224 HD13 -0.05 -0.01 0.01 -0.04 0.93 0.84 1p6oB1 LEU 224 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 1p6oB1 GLY 225 H -0.54 0.63 -0.11 -0.55 8.43 7.86 1p6oB1 GLY 225 HA2 -0.22 0.01 0.40 -0.51 4.01 3.69 1p6oB1 GLY 225 HA3 -0.20 0.06 0.24 -0.51 4.01 3.59 1p6oB1 TYR 226 H -0.00 0.52 -0.28 -0.55 8.29 7.98 1p6oB1 TYR 226 HA -0.05 0.18 0.34 -0.75 4.56 4.28 1p6oB1 TYR 226 HB2 -0.10 0.00 0.11 -0.04 3.06 3.04 1p6oB1 TYR 226 HB3 -0.08 0.09 0.13 -0.04 2.98 3.08 1p6oB1 TYR 226 HD2 0.01 0.04 0.00 -0.04 7.15 7.16 1p6oB1 TYR 226 HE2 0.11 -0.03 -0.02 -0.04 6.85 6.87 1p6oB1 LYS 227 H 0.00 0.55 -0.11 -0.55 8.42 8.32 1p6oB1 LYS 227 HA -0.11 0.01 0.48 -0.75 4.32 3.94 1p6oB1 LYS 227 HB2 -0.05 0.14 0.18 -0.04 1.87 2.10 1p6oB1 LYS 227 HB3 -0.04 -0.06 0.04 -0.04 1.79 1.69 1p6oB1 LYS 227 HG2 0.00 -0.05 0.05 -0.04 1.46 1.42 1p6oB1 LYS 227 HG3 0.01 0.23 0.10 -0.04 1.46 1.77 1p6oB1 LYS 227 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.58 1p6oB1 LYS 227 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.62 1p6oB1 LYS 227 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.98 1p6oB1 LYS 227 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1p6oB1 GLU 228 H -0.05 0.38 -0.36 -0.55 8.60 8.03 1p6oB1 GLU 228 HA -0.01 0.06 0.56 -0.75 4.29 4.14 1p6oB1 GLU 228 HB2 0.03 0.07 0.11 -0.04 2.09 2.26 1p6oB1 GLU 228 HB3 0.05 -0.08 0.10 -0.04 1.99 2.03 1p6oB1 GLU 228 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 1p6oB1 GLU 228 HG3 -0.03 0.17 -0.00 -0.04 2.34 2.44 1p6oB1 GLY 229 H -0.09 0.52 -0.44 -0.55 8.43 7.87 1p6oB1 GLY 229 HA2 -0.10 0.03 0.30 -0.51 4.01 3.72 1p6oB1 GLY 229 HA3 -0.03 0.09 0.65 -0.51 4.01 4.21 1p6oB1 GLY 230 H 0.02 0.55 -0.04 -0.55 8.43 8.42 1p6oB1 GLY 230 HA2 0.19 0.02 0.65 -0.51 4.01 4.36 1p6oB1 GLY 230 HA3 0.13 -0.01 0.22 -0.51 4.01 3.84 1p6oB1 VAL 231 H 0.11 -0.04 0.09 -0.55 8.24 7.85 1p6oB1 VAL 231 HA -1.31 0.19 0.47 -0.75 4.13 2.73 1p6oB1 VAL 231 HB -0.06 -0.15 0.16 -0.04 2.12 2.03 1p6oB1 VAL 231 HG13 -0.20 0.01 -0.09 -0.04 0.97 0.64 1p6oB1 VAL 231 HG23 0.21 0.00 0.02 -0.04 0.95 1.14 1p6oB1 PRO 232 HA -0.08 0.20 0.45 -0.51 4.44 4.50 1p6oB1 PRO 232 HB2 -0.18 -0.08 0.07 -0.04 2.28 2.05 1p6oB1 PRO 232 HB3 -0.05 0.10 0.06 -0.04 2.02 2.08 1p6oB1 PRO 232 HG2 -0.21 -0.09 -0.01 -0.04 2.03 1.68 1p6oB1 PRO 232 HG3 -0.17 0.17 0.02 -0.04 2.03 2.00 1p6oB1 PRO 232 HD2 -0.81 0.02 0.14 -0.04 3.68 2.99 1p6oB1 PRO 232 HD3 -0.49 0.33 0.24 -0.04 3.65 3.69 1p6oB1 ILE 233 H -0.04 0.55 0.24 -0.55 8.25 8.45 1p6oB1 ILE 233 HA -0.02 0.09 0.89 -0.75 4.18 4.39 1p6oB1 ILE 233 HB -0.04 -0.08 0.11 -0.04 1.89 1.84 1p6oB1 ILE 233 HG12 -0.06 0.05 -0.12 -0.04 1.49 1.33 1p6oB1 ILE 233 HG13 -0.12 -0.01 -0.67 -0.04 1.21 0.37 1p6oB1 ILE 233 HG23 0.01 -0.04 -0.03 -0.04 0.93 0.83 1p6oB1 ILE 233 HD13 0.00 0.00 -0.08 -0.04 0.88 0.76 1p6oB1 GLY 234 H 0.03 0.11 0.28 -0.55 8.43 8.30 1p6oB1 GLY 234 HA2 0.09 0.28 1.14 -0.51 4.01 5.00 1p6oB1 GLY 234 HA3 0.04 0.19 0.39 -0.51 4.01 4.12 1p6oB1 GLY 235 H 0.08 0.69 0.48 -0.55 8.43 9.14 1p6oB1 GLY 235 HA2 0.11 0.19 0.92 -0.51 4.01 4.72 1p6oB1 GLY 235 HA3 0.09 -0.01 0.28 -0.51 4.01 3.87 1p6oB1 CYS 236 H 0.16 0.55 0.44 -0.55 8.50 9.10 1p6oB1 CYS 236 HA 0.07 0.19 0.58 -0.75 4.58 4.66 1p6oB1 CYS 236 HB2 0.04 0.00 0.31 -0.04 2.97 3.28 1p6oB1 CYS 236 HB3 0.05 -0.08 -0.21 -0.04 2.97 2.70 1p6oB1 LEU 237 H 0.05 0.64 0.33 -0.55 8.37 8.85 1p6oB1 LEU 237 HA 0.11 0.27 1.06 -0.75 4.35 5.03 1p6oB1 LEU 237 HB2 0.06 -0.02 -0.09 -0.04 1.64 1.55 1p6oB1 LEU 237 HB3 0.02 -0.03 0.09 -0.04 1.64 1.67 1p6oB1 LEU 237 HG 0.02 -0.01 -0.23 -0.04 1.64 1.38 1p6oB1 LEU 237 HD13 0.08 0.04 -0.20 -0.04 0.93 0.81 1p6oB1 LEU 237 HD23 0.05 0.02 -0.12 -0.04 0.89 0.79 1p6oB1 ILE 238 H 0.13 0.62 0.33 -0.55 8.25 8.78 1p6oB1 ILE 238 HA -0.05 0.31 1.02 -0.75 4.18 4.70 1p6oB1 ILE 238 HB 0.31 -0.05 0.02 -0.04 1.89 2.13 1p6oB1 ILE 238 HG12 -0.08 0.12 -0.24 -0.04 1.49 1.25 1p6oB1 ILE 238 HG13 0.06 -0.11 -0.43 -0.04 1.21 0.69 1p6oB1 ILE 238 HG23 -0.19 -0.01 -0.36 -0.04 0.93 0.33 1p6oB1 ILE 238 HD13 -0.15 -0.01 -0.13 -0.04 0.88 0.54 1p6oB1 ASN 239 H -0.14 0.63 0.23 -0.55 8.53 8.71 1p6oB1 ASN 239 HA -0.04 0.22 0.81 -0.75 4.76 4.99 1p6oB1 ASN 239 HB2 -0.09 0.14 0.13 -0.04 2.88 3.02 1p6oB1 ASN 239 HB3 -0.16 -0.16 0.23 -0.04 2.79 2.65 1p6oB1 ASN 239 HD21 -0.02 0.02 0.06 -0.04 7.03 7.05 1p6oB1 ASN 239 HD22 -0.05 0.14 0.05 -0.04 7.74 7.85 1p6oB1 ASN 240 H 0.04 0.78 0.44 -0.55 8.53 9.24 1p6oB1 ASN 240 HA 0.24 -0.02 0.18 -0.75 4.76 4.40 1p6oB1 ASN 240 HB2 0.10 0.13 0.03 -0.04 2.88 3.10 1p6oB1 ASN 240 HB3 0.18 -0.04 -0.01 -0.04 2.79 2.88 1p6oB1 ASN 240 HD21 0.06 0.20 -0.47 -0.04 7.03 6.77 1p6oB1 ASN 240 HD22 0.06 0.02 -0.29 -0.04 7.74 7.49 1p6oB1 LYS 241 H 0.04 0.09 -0.19 -0.55 8.42 7.82 1p6oB1 LYS 241 HA 0.17 0.13 0.53 -0.75 4.32 4.40 1p6oB1 LYS 241 HB2 0.02 -0.06 0.08 -0.04 1.87 1.88 1p6oB1 LYS 241 HB3 0.06 0.03 0.00 -0.04 1.79 1.85 1p6oB1 LYS 241 HG2 0.07 0.03 0.02 -0.04 1.46 1.53 1p6oB1 LYS 241 HG3 0.05 0.01 0.07 -0.04 1.46 1.54 1p6oB1 LYS 241 HD2 0.02 -0.00 0.02 -0.04 1.69 1.69 1p6oB1 LYS 241 HD3 0.03 0.00 0.01 -0.04 1.68 1.68 1p6oB1 LYS 241 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 1p6oB1 LYS 241 HE3 0.03 0.00 0.01 -0.04 2.99 2.99 1p6oB1 ASP 242 H -0.09 0.03 -0.09 -0.55 8.40 7.70 1p6oB1 ASP 242 HA 0.16 0.30 0.95 -0.75 4.63 5.29 1p6oB1 ASP 242 HB2 -0.04 0.04 0.12 -0.04 2.71 2.79 1p6oB1 ASP 242 HB3 -0.00 0.02 -0.12 -0.04 2.70 2.56 1p6oB1 GLY 243 H -0.78 0.44 0.02 -0.55 8.43 7.56 1p6oB1 GLY 243 HA2 -1.97 -0.01 0.28 -0.51 4.01 1.80 1p6oB1 GLY 243 HA3 -2.76 0.08 0.44 -0.51 4.01 1.26 1p6oB1 SER 244 H -0.38 -0.06 -0.28 -0.55 8.46 7.20 1p6oB1 SER 244 HA -0.23 0.13 0.41 -0.75 4.49 4.05 1p6oB1 SER 244 HB2 -0.12 0.11 -0.04 -0.04 3.95 3.85 1p6oB1 SER 244 HB3 -0.15 0.06 0.02 -0.04 3.93 3.81 1p6oB1 VAL 245 H -0.12 0.17 0.19 -0.55 8.24 7.93 1p6oB1 VAL 245 HA -0.07 0.14 0.81 -0.75 4.13 4.25 1p6oB1 VAL 245 HB -0.06 0.01 0.16 -0.04 2.12 2.18 1p6oB1 VAL 245 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.77 1p6oB1 VAL 245 HG23 -0.08 0.00 -0.01 -0.04 0.95 0.81 1p6oB1 LEU 246 H -0.05 0.62 0.42 -0.55 8.37 8.81 1p6oB1 LEU 246 HA -0.07 0.07 0.50 -0.75 4.35 4.10 1p6oB1 LEU 246 HB2 -0.05 0.00 0.06 -0.04 1.64 1.60 1p6oB1 LEU 246 HB3 -0.09 0.06 0.00 -0.04 1.64 1.58 1p6oB1 LEU 246 HG -0.15 0.00 -0.09 -0.04 1.64 1.37 1p6oB1 LEU 246 HD13 -0.10 0.01 -0.05 -0.04 0.93 0.74 1p6oB1 LEU 246 HD23 -0.08 -0.02 -0.16 -0.04 0.89 0.60 1p6oB1 GLY 247 H -0.02 0.20 0.15 -0.55 8.43 8.23 1p6oB1 GLY 247 HA2 -0.01 0.11 0.30 -0.51 4.01 3.89 1p6oB1 GLY 247 HA3 -0.01 0.17 0.24 -0.51 4.01 3.90 1p6oB1 ARG 248 H 0.00 0.39 0.20 -0.55 8.46 8.50 1p6oB1 ARG 248 HA 0.04 0.11 0.85 -0.75 4.34 4.58 1p6oB1 ARG 248 HB2 0.03 0.00 0.20 -0.04 1.90 2.09 1p6oB1 ARG 248 HB3 0.01 0.00 -0.19 -0.04 1.80 1.58 1p6oB1 ARG 248 HG2 0.02 0.00 -0.02 -0.04 1.67 1.63 1p6oB1 ARG 248 HG3 0.04 0.00 -0.24 -0.04 1.67 1.43 1p6oB1 ARG 248 HD2 0.02 0.00 -0.06 -0.04 3.22 3.14 1p6oB1 ARG 248 HD3 0.02 0.00 -0.05 -0.04 3.22 3.15 1p6oB1 GLY 249 H 0.05 0.54 0.36 -0.55 8.43 8.84 1p6oB1 GLY 249 HA2 -0.02 0.13 0.51 -0.51 4.01 4.12 1p6oB1 GLY 249 HA3 -0.02 0.04 0.09 -0.51 4.01 3.61 1p6oB1 HIS 250 H -0.33 0.33 0.18 -0.55 8.41 8.05 1p6oB1 HIS 250 HA 0.01 0.08 0.97 -0.75 4.63 4.94 1p6oB1 HIS 250 HB2 -0.01 0.04 0.16 -0.04 3.26 3.41 1p6oB1 HIS 250 HB3 -0.02 -0.07 -0.20 -0.04 3.20 2.87 1p6oB1 HIS 250 HD2 0.01 0.19 -0.07 -0.04 6.97 7.05 1p6oB1 HIS 250 HE1 -0.00 0.03 -0.07 -0.04 7.75 7.66 1p6oB1 ASN 251 H 0.11 0.46 0.35 -0.55 8.53 8.90 1p6oB1 ASN 251 HA 0.05 0.15 0.27 -0.75 4.76 4.48 1p6oB1 ASN 251 HB2 0.00 -0.19 0.25 -0.04 2.88 2.90 1p6oB1 ASN 251 HB3 0.04 0.24 0.31 -0.04 2.79 3.34 1p6oB1 ASN 251 HD21 0.02 0.12 0.04 -0.04 7.03 7.16 1p6oB1 ASN 251 HD22 -0.16 -0.15 0.12 -0.04 7.74 7.51 1p6oB1 MET 252 H 0.03 0.64 0.33 -0.55 8.47 8.91 1p6oB1 MET 252 HA 0.06 0.21 0.96 -0.75 4.52 5.00 1p6oB1 MET 252 HB2 -0.02 -0.03 0.12 -0.04 2.15 2.18 1p6oB1 MET 252 HB3 -0.01 -0.03 0.17 -0.04 2.03 2.11 1p6oB1 MET 252 HG2 -0.13 0.25 -0.08 -0.04 2.63 2.64 1p6oB1 MET 252 HG3 -0.10 0.00 0.00 -0.04 2.56 2.42 1p6oB1 MET 252 HE3 -0.03 0.00 -0.03 -0.04 2.10 2.01 1p6oB1 ARG 253 H 0.04 0.12 -0.05 -0.55 8.46 8.02 1p6oB1 ARG 253 HA -0.10 0.18 0.47 -0.75 4.34 4.14 1p6oB1 ARG 253 HB2 -0.04 0.02 0.09 -0.04 1.90 1.93 1p6oB1 ARG 253 HB3 -0.09 -0.11 0.12 -0.04 1.80 1.67 1p6oB1 ARG 253 HG2 -1.08 0.02 -0.32 -0.04 1.67 0.25 1p6oB1 ARG 253 HG3 -0.31 0.09 -0.08 -0.04 1.67 1.34 1p6oB1 ARG 253 HD2 -0.10 -0.02 -0.04 -0.04 3.22 3.02 1p6oB1 ARG 253 HD3 -0.27 0.03 -0.13 -0.04 3.22 2.82 1p6oB1 PHE 254 H 0.18 0.04 -0.11 -0.55 8.34 7.90 1p6oB1 PHE 254 HA 0.05 0.13 0.49 -0.75 4.62 4.54 1p6oB1 PHE 254 HB2 0.06 -0.06 0.02 -0.04 3.15 3.13 1p6oB1 PHE 254 HB3 0.06 0.15 -0.02 -0.04 3.06 3.20 1p6oB1 PHE 254 HD2 0.08 -0.08 0.04 -0.04 7.28 7.27 1p6oB1 PHE 254 HE2 0.15 0.00 -0.04 -0.04 7.38 7.44 1p6oB1 PHE 254 HZ 0.14 -0.00 0.02 -0.04 7.32 7.43 1p6oB1 GLN 255 H 0.14 -0.05 -0.23 -0.55 8.47 7.79 1p6oB1 GLN 255 HA 0.09 0.15 0.35 -0.75 4.36 4.19 1p6oB1 GLN 255 HB2 0.06 -0.07 0.10 -0.04 2.15 2.21 1p6oB1 GLN 255 HB3 0.06 0.03 0.02 -0.04 2.02 2.09 1p6oB1 GLN 255 HG2 0.13 0.01 0.02 -0.04 2.40 2.51 1p6oB1 GLN 255 HG3 0.10 0.15 -0.02 -0.04 2.39 2.58 1p6oB1 GLN 255 HE21 0.19 -0.02 0.06 -0.04 6.97 7.16 1p6oB1 GLN 255 HE22 0.18 0.02 0.02 -0.04 7.69 7.87 1p6oB1 LYS 256 H 0.01 0.42 -0.23 -0.55 8.42 8.06 1p6oB1 LYS 256 HA 0.01 0.24 0.86 -0.75 4.32 4.68 1p6oB1 LYS 256 HB2 -0.01 0.01 0.04 -0.04 1.87 1.86 1p6oB1 LYS 256 HB3 -0.01 -0.03 0.09 -0.04 1.79 1.80 1p6oB1 LYS 256 HG2 -0.00 0.07 -0.07 -0.04 1.46 1.42 1p6oB1 LYS 256 HG3 0.00 -0.08 -0.28 -0.04 1.46 1.07 1p6oB1 LYS 256 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.61 1p6oB1 LYS 256 HD3 -0.02 -0.07 -0.01 -0.04 1.68 1.54 1p6oB1 LYS 256 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 1p6oB1 LYS 256 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.97 1p6oB1 GLY 257 H -0.03 0.26 -0.18 -0.55 8.43 7.93 1p6oB1 GLY 257 HA2 -0.09 0.05 0.37 -0.51 4.01 3.83 1p6oB1 GLY 257 HA3 -0.03 0.02 0.45 -0.51 4.01 3.94 1p6oB1 SER 258 H -0.09 0.31 0.10 -0.55 8.46 8.23 1p6oB1 SER 258 HA -0.05 0.21 0.66 -0.75 4.49 4.57 1p6oB1 SER 258 HB2 -0.03 0.19 -0.17 -0.04 3.95 3.90 1p6oB1 SER 258 HB3 -0.03 -0.04 -0.21 -0.04 3.93 3.61 1p6oB1 ALA 259 H -0.05 0.26 0.17 -0.55 8.40 8.23 1p6oB1 ALA 259 HA -0.07 0.18 0.60 -0.75 4.34 4.29 1p6oB1 ALA 259 HB3 -0.06 0.03 0.08 -0.04 1.41 1.42 1p6oB1 THR 260 H -0.05 -0.02 -0.21 -0.55 8.28 7.45 1p6oB1 THR 260 HA -0.14 0.31 1.07 -0.75 4.39 4.87 1p6oB1 THR 260 HB -0.06 -0.00 0.05 -0.04 4.32 4.27 1p6oB1 THR 260 HG23 -0.06 0.02 -0.18 -0.04 1.22 0.96 1p6oB1 LEU 261 H -0.02 0.08 -0.19 -0.55 8.37 7.69 1p6oB1 LEU 261 HA 0.02 0.15 0.40 -0.75 4.35 4.16 1p6oB1 LEU 261 HB2 -0.01 -0.03 0.06 -0.04 1.64 1.62 1p6oB1 LEU 261 HB3 -0.00 0.05 0.13 -0.04 1.64 1.77 1p6oB1 LEU 261 HG -0.01 -0.08 -0.12 -0.04 1.64 1.39 1p6oB1 LEU 261 HD13 -0.02 0.04 -0.04 -0.04 0.93 0.87 1p6oB1 LEU 261 HD23 -0.01 0.02 -0.16 -0.04 0.89 0.70 1p6oB1 HIS 262 H 0.08 0.53 -0.26 -0.55 8.41 8.22 1p6oB1 HIS 262 HA 0.01 0.11 0.64 -0.75 4.63 4.63 1p6oB1 HIS 262 HB2 0.01 0.04 0.09 -0.04 3.26 3.36 1p6oB1 HIS 262 HB3 0.02 -0.15 0.07 -0.04 3.20 3.09 1p6oB1 HIS 262 HD2 -0.03 -0.05 -0.14 -0.04 6.97 6.70 1p6oB1 HIS 262 HE1 -0.10 -0.02 0.10 -0.04 7.75 7.69 1p6oB1 GLY 263 H 0.03 0.18 0.06 -0.55 8.43 8.16 1p6oB1 GLY 263 HA2 0.05 0.09 -0.10 -0.51 4.01 3.54 1p6oB1 GLY 263 HA3 0.06 0.08 0.08 -0.51 4.01 3.72 1p6oB1 GLU 264 H 0.10 0.03 -0.31 -0.55 8.60 7.87 1p6oB1 GLU 264 HA 0.07 0.15 0.14 -0.75 4.29 3.90 1p6oB1 GLU 264 HB2 0.10 -0.09 -0.02 -0.04 2.09 2.03 1p6oB1 GLU 264 HB3 0.08 0.13 -0.08 -0.04 1.99 2.07 1p6oB1 GLU 264 HG2 0.08 0.10 -0.10 -0.04 2.34 2.38 1p6oB1 GLU 264 HG3 0.08 0.05 -0.11 -0.04 2.34 2.32 1p6oB1 ILE 265 H 0.10 -0.02 -0.33 -0.55 8.25 7.44 1p6oB1 ILE 265 HA 0.05 0.11 0.40 -0.75 4.18 4.00 1p6oB1 ILE 265 HB 0.04 -0.01 0.16 -0.04 1.89 2.04 1p6oB1 ILE 265 HG12 0.06 -0.23 0.01 -0.04 1.49 1.29 1p6oB1 ILE 265 HG13 -0.03 0.18 0.06 -0.04 1.21 1.39 1p6oB1 ILE 265 HG23 0.01 0.03 -0.15 -0.04 0.93 0.78 1p6oB1 ILE 265 HD13 0.03 0.01 -0.13 -0.04 0.88 0.75 1p6oB1 SER 266 H 0.04 0.66 -0.30 -0.55 8.46 8.31 1p6oB1 SER 266 HA -0.00 0.04 0.35 -0.75 4.49 4.12 1p6oB1 SER 266 HB2 -0.02 -0.02 -0.05 -0.04 3.95 3.82 1p6oB1 SER 266 HB3 -0.02 -0.01 -0.10 -0.04 3.93 3.76 1p6oB1 THR 267 H 0.03 0.52 -0.39 -0.55 8.28 7.90 1p6oB1 THR 267 HA 0.02 0.03 -0.01 -0.75 4.39 3.67 1p6oB1 THR 267 HB 0.05 0.14 -0.03 -0.04 4.32 4.44 1p6oB1 THR 267 HG23 0.05 0.00 -0.48 -0.04 1.22 0.75 1p6oB1 LEU 268 H 0.04 0.46 -0.28 -0.55 8.37 8.05 1p6oB1 LEU 268 HA 0.04 0.04 0.30 -0.75 4.35 3.98 1p6oB1 LEU 268 HB2 0.06 0.04 0.07 -0.04 1.64 1.78 1p6oB1 LEU 268 HB3 0.04 0.01 -0.06 -0.04 1.64 1.59 1p6oB1 LEU 268 HG 0.06 0.08 -0.03 -0.04 1.64 1.71 1p6oB1 LEU 268 HD13 0.12 -0.03 -0.15 -0.04 0.93 0.83 1p6oB1 LEU 268 HD23 0.04 -0.00 -0.11 -0.04 0.89 0.78 1p6oB1 GLU 269 H 0.03 0.56 -0.23 -0.55 8.60 8.41 1p6oB1 GLU 269 HA 0.03 0.01 0.42 -0.75 4.29 3.99 1p6oB1 GLU 269 HB2 0.02 -0.00 0.04 -0.04 2.09 2.10 1p6oB1 GLU 269 HB3 0.00 0.08 0.08 -0.04 1.99 2.11 1p6oB1 GLU 269 HG2 -0.00 -0.05 -0.05 -0.04 2.34 2.20 1p6oB1 GLU 269 HG3 0.00 0.02 -0.09 -0.04 2.34 2.24 1p6oB1 ASN 270 H 0.00 0.53 -0.26 -0.55 8.53 8.26 1p6oB1 ASN 270 HA -0.01 0.01 0.44 -0.75 4.76 4.45 1p6oB1 ASN 270 HB2 -0.01 0.07 0.12 -0.04 2.88 3.03 1p6oB1 ASN 270 HB3 -0.01 -0.09 0.16 -0.04 2.79 2.80 1p6oB1 ASN 270 HD21 -0.07 -0.16 0.08 -0.04 7.03 6.84 1p6oB1 ASN 270 HD22 -0.03 0.57 0.31 -0.04 7.74 8.55 1p6oB1 CYS 271 H -0.00 0.30 -0.43 -0.55 8.50 7.82 1p6oB1 CYS 271 HA -0.03 0.23 0.61 -0.75 4.58 4.63 1p6oB1 CYS 271 HB2 -0.01 0.17 0.03 -0.04 2.97 3.12 1p6oB1 CYS 271 HB3 -0.08 -0.06 -0.04 -0.04 2.97 2.75 1p6oB1 GLY 272 H -0.01 0.29 -0.40 -0.55 8.43 7.78 1p6oB1 GLY 272 HA2 0.00 -0.00 0.31 -0.51 4.01 3.80 1p6oB1 GLY 272 HA3 -0.02 0.08 0.47 -0.51 4.01 4.03 1p6oB1 ARG 273 H 0.01 0.05 0.13 -0.55 8.46 8.09 1p6oB1 ARG 273 HA 0.05 0.02 0.53 -0.75 4.34 4.20 1p6oB1 ARG 273 HB2 0.01 -0.02 0.13 -0.04 1.90 1.99 1p6oB1 ARG 273 HB3 0.03 -0.01 -0.05 -0.04 1.80 1.73 1p6oB1 ARG 273 HG2 0.05 0.02 0.03 -0.04 1.67 1.73 1p6oB1 ARG 273 HG3 0.03 -0.02 0.06 -0.04 1.67 1.70 1p6oB1 ARG 273 HD2 0.03 -0.01 0.00 -0.04 3.22 3.20 1p6oB1 ARG 273 HD3 0.02 -0.00 0.02 -0.04 3.22 3.21 1p6oB1 LEU 274 H 0.07 0.21 0.17 -0.55 8.37 8.27 1p6oB1 LEU 274 HA -0.06 0.11 0.80 -0.75 4.35 4.44 1p6oB1 LEU 274 HB2 -0.38 -0.01 -0.06 -0.04 1.64 1.14 1p6oB1 LEU 274 HB3 -0.32 -0.03 -0.03 -0.04 1.64 1.22 1p6oB1 LEU 274 HG -0.14 0.21 -0.75 -0.04 1.64 0.92 1p6oB1 LEU 274 HD13 -0.46 -0.02 -0.15 -0.04 0.93 0.27 1p6oB1 LEU 274 HD23 -0.14 0.00 0.01 -0.04 0.89 0.71 1p6oB1 GLU 275 H -0.03 0.13 0.11 -0.55 8.60 8.26 1p6oB1 GLU 275 HA 0.06 0.09 0.61 -0.75 4.29 4.29 1p6oB1 GLU 275 HB2 -0.02 0.02 0.15 -0.04 2.09 2.20 1p6oB1 GLU 275 HB3 0.02 -0.11 0.02 -0.04 1.99 1.87 1p6oB1 GLU 275 HG2 0.01 0.03 0.07 -0.04 2.34 2.41 1p6oB1 GLU 275 HG3 -0.00 0.04 0.06 -0.04 2.34 2.39 1p6oB1 GLY 276 H 0.11 0.15 0.19 -0.55 8.43 8.34 1p6oB1 GLY 276 HA2 0.38 0.16 0.36 -0.51 4.01 4.40 1p6oB1 GLY 276 HA3 0.16 0.08 0.34 -0.51 4.01 4.08 1p6oB1 LYS 277 H 0.06 0.02 -0.25 -0.55 8.42 7.71 1p6oB1 LYS 277 HA 0.06 0.13 0.36 -0.75 4.32 4.12 1p6oB1 LYS 277 HB2 0.02 0.03 0.03 -0.04 1.87 1.90 1p6oB1 LYS 277 HB3 0.03 0.01 0.07 -0.04 1.79 1.86 1p6oB1 LYS 277 HG2 0.02 -0.11 -0.03 -0.04 1.46 1.29 1p6oB1 LYS 277 HG3 -0.01 0.07 -0.19 -0.04 1.46 1.29 1p6oB1 LYS 277 HD2 0.00 0.03 -0.06 -0.04 1.69 1.61 1p6oB1 LYS 277 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 1p6oB1 LYS 277 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1p6oB1 LYS 277 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 1p6oB1 VAL 278 H -0.03 0.45 -0.46 -0.55 8.24 7.66 1p6oB1 VAL 278 HA -0.08 -0.00 0.30 -0.75 4.13 3.60 1p6oB1 VAL 278 HB -0.38 0.18 -0.01 -0.04 2.12 1.88 1p6oB1 VAL 278 HG13 -0.24 -0.01 -0.08 -0.04 0.97 0.61 1p6oB1 VAL 278 HG23 -0.10 -0.04 0.03 -0.04 0.95 0.80 1p6oB1 TYR 279 H 0.10 0.43 -0.30 -0.55 8.29 7.97 1p6oB1 TYR 279 HA -0.02 -0.01 0.46 -0.75 4.56 4.23 1p6oB1 TYR 279 HB2 0.05 0.33 0.01 -0.04 3.06 3.40 1p6oB1 TYR 279 HB3 0.03 -0.09 -0.09 -0.04 2.98 2.78 1p6oB1 TYR 279 HD2 -0.05 0.03 -0.00 -0.04 7.15 7.10 1p6oB1 TYR 279 HE2 -0.26 0.00 -0.12 -0.04 6.85 6.43 1p6oB1 LYS 280 H 0.08 0.40 -0.39 -0.55 8.42 7.95 1p6oB1 LYS 280 HA 0.09 0.35 0.21 -0.75 4.32 4.21 1p6oB1 LYS 280 HB2 0.04 0.02 0.12 -0.04 1.87 2.02 1p6oB1 LYS 280 HB3 0.04 -0.03 0.17 -0.04 1.79 1.92 1p6oB1 LYS 280 HG2 0.11 0.08 0.05 -0.04 1.46 1.65 1p6oB1 LYS 280 HG3 0.06 -0.12 0.02 -0.04 1.46 1.37 1p6oB1 LYS 280 HD2 0.04 -0.03 0.08 -0.04 1.69 1.74 1p6oB1 LYS 280 HD3 0.11 0.20 -0.06 -0.04 1.68 1.89 1p6oB1 LYS 280 HE2 0.06 -0.15 -0.06 -0.04 2.99 2.80 1p6oB1 LYS 280 HE3 0.06 -0.01 -0.06 -0.04 2.99 2.93 1p6oB1 ASP 281 H 0.03 0.14 -0.36 -0.55 8.40 7.67 1p6oB1 ASP 281 HA 0.04 0.23 0.65 -0.75 4.63 4.79 1p6oB1 ASP 281 HB2 0.03 0.08 0.01 -0.04 2.71 2.79 1p6oB1 ASP 281 HB3 0.03 -0.10 0.20 -0.04 2.70 2.79 1p6oB1 THR 282 H 0.06 0.43 0.10 -0.55 8.28 8.32 1p6oB1 THR 282 HA 0.04 0.03 1.12 -0.75 4.39 4.82 1p6oB1 THR 282 HB 0.04 -0.04 0.04 -0.04 4.32 4.32 1p6oB1 THR 282 HG23 -0.01 -0.05 -0.15 -0.04 1.22 0.96 1p6oB1 THR 283 H 0.06 0.56 0.34 -0.55 8.28 8.69 1p6oB1 THR 283 HA -0.04 0.39 0.82 -0.75 4.39 4.80 1p6oB1 THR 283 HB -0.02 -0.09 0.01 -0.04 4.32 4.18 1p6oB1 THR 283 HG23 -0.67 -0.03 -0.45 -0.04 1.22 0.03 1p6oB1 LEU 284 H -0.06 0.64 0.28 -0.55 8.37 8.69 1p6oB1 LEU 284 HA 0.04 0.22 1.06 -0.75 4.35 4.92 1p6oB1 LEU 284 HB2 0.04 0.04 0.08 -0.04 1.64 1.76 1p6oB1 LEU 284 HB3 0.01 -0.03 0.18 -0.04 1.64 1.75 1p6oB1 LEU 284 HG 0.05 -0.02 -0.07 -0.04 1.64 1.56 1p6oB1 LEU 284 HD13 0.06 -0.04 -0.40 -0.04 0.93 0.51 1p6oB1 LEU 284 HD23 0.08 0.08 -0.09 -0.04 0.89 0.92 1p6oB1 TYR 285 H 0.21 0.69 0.35 -0.55 8.29 8.99 1p6oB1 TYR 285 HA 0.06 0.22 0.90 -0.75 4.56 4.98 1p6oB1 TYR 285 HB2 0.05 -0.03 0.15 -0.04 3.06 3.19 1p6oB1 TYR 285 HB3 0.06 -0.02 -0.17 -0.04 2.98 2.80 1p6oB1 TYR 285 HD2 0.06 0.08 -0.11 -0.04 7.15 7.14 1p6oB1 TYR 285 HE2 0.08 -0.00 -0.09 -0.04 6.85 6.80 1p6oB1 THR 286 H 0.11 0.75 0.39 -0.55 8.28 8.99 1p6oB1 THR 286 HA 0.11 0.28 1.02 -0.75 4.39 5.04 1p6oB1 THR 286 HB 0.08 0.02 -0.12 -0.04 4.32 4.26 1p6oB1 THR 286 HG23 0.07 -0.01 -0.07 -0.04 1.22 1.17 1p6oB1 THR 287 H 0.08 0.60 0.34 -0.55 8.28 8.76 1p6oB1 THR 287 HA 0.10 0.01 0.58 -0.75 4.39 4.32 1p6oB1 THR 287 HB 0.08 -0.00 0.17 -0.04 4.32 4.53 1p6oB1 THR 287 HG23 0.11 0.07 -0.11 -0.04 1.22 1.24 1p6oB1 LEU 288 H 0.08 0.14 -0.14 -0.55 8.37 7.90 1p6oB1 LEU 288 HA 0.09 0.21 0.97 -0.75 4.35 4.87 1p6oB1 LEU 288 HB2 0.03 0.00 -0.07 -0.04 1.64 1.55 1p6oB1 LEU 288 HB3 0.08 -0.07 -0.02 -0.04 1.64 1.58 1p6oB1 LEU 288 HG 0.33 0.19 -0.09 -0.04 1.64 2.03 1p6oB1 LEU 288 HD13 0.10 0.02 0.03 -0.04 0.93 1.04 1p6oB1 LEU 288 HD23 0.07 -0.01 -0.11 -0.04 0.89 0.80 1p6oB1 SER 289 H 0.16 0.45 0.28 -0.55 8.46 8.80 1p6oB1 SER 289 HA 0.11 0.05 0.35 -0.75 4.49 4.25 1p6oB1 SER 289 HB2 0.09 0.01 0.18 -0.04 3.95 4.19 1p6oB1 SER 289 HB3 0.14 0.08 0.16 -0.04 3.93 4.27 1p6oB1 PRO 290 HA 0.21 0.00 0.31 -0.51 4.44 4.45 1p6oB1 PRO 290 HB2 0.11 -0.01 -0.15 -0.04 2.28 2.19 1p6oB1 PRO 290 HB3 0.10 0.04 -0.04 -0.04 2.02 2.08 1p6oB1 PRO 290 HG2 0.08 -0.04 -0.07 -0.04 2.03 1.96 1p6oB1 PRO 290 HG3 0.06 0.14 -0.06 -0.04 2.03 2.12 1p6oB1 PRO 290 HD2 0.08 0.06 0.14 -0.04 3.68 3.91 1p6oB1 PRO 290 HD3 0.09 0.19 0.11 -0.04 3.65 4.00 1p6oB1 CYS 291 H 0.27 0.08 0.16 -0.55 8.50 8.47 1p6oB1 CYS 291 HA 0.42 0.13 0.56 -0.75 4.58 4.94 1p6oB1 CYS 291 HB2 0.27 0.08 0.21 -0.04 2.97 3.49 1p6oB1 CYS 291 HB3 0.22 0.14 0.15 -0.04 2.97 3.45 1p6oB1 ASP 292 H 0.14 0.26 0.18 -0.55 8.40 8.42 1p6oB1 ASP 292 HA 0.06 0.08 0.41 -0.75 4.63 4.43 1p6oB1 ASP 292 HB2 0.03 0.06 0.12 -0.04 2.71 2.87 1p6oB1 ASP 292 HB3 -0.01 0.11 0.04 -0.04 2.70 2.80 1p6oB1 MET 293 H 0.05 0.06 -0.20 -0.55 8.47 7.83 1p6oB1 MET 293 HA -0.01 0.20 0.49 -0.75 4.52 4.45 1p6oB1 MET 293 HB2 -0.06 0.10 0.08 -0.04 2.15 2.22 1p6oB1 MET 293 HB3 -0.07 -0.10 0.09 -0.04 2.03 1.91 1p6oB1 MET 293 HG2 -0.06 -0.05 -0.26 -0.04 2.63 2.22 1p6oB1 MET 293 HG3 -0.05 0.05 0.01 -0.04 2.56 2.52 1p6oB1 MET 293 HE3 -0.49 -0.03 0.04 -0.04 2.10 1.58 1p6oB1 CYS 294 H 0.09 0.02 -0.17 -0.55 8.50 7.90 1p6oB1 CYS 294 HA 0.05 0.10 0.38 -0.75 4.58 4.36 1p6oB1 CYS 294 HB2 0.14 -0.03 0.06 -0.04 2.97 3.10 1p6oB1 CYS 294 HB3 0.10 0.06 -0.04 -0.04 2.97 3.05 1p6oB1 THR 295 H 0.08 0.52 -0.27 -0.55 8.28 8.06 1p6oB1 THR 295 HA 0.01 0.06 0.43 -0.75 4.39 4.13 1p6oB1 THR 295 HB 0.08 0.05 0.05 -0.04 4.32 4.46 1p6oB1 THR 295 HG23 0.11 0.00 -0.17 -0.04 1.22 1.13 1p6oB1 GLY 296 H 0.04 0.38 -0.36 -0.55 8.43 7.93 1p6oB1 GLY 296 HA2 0.03 0.04 0.35 -0.51 4.01 3.93 1p6oB1 GLY 296 HA3 0.01 0.08 0.28 -0.51 4.01 3.87 1p6oB1 ALA 297 H 0.01 0.33 -0.23 -0.55 8.40 7.97 1p6oB1 ALA 297 HA -0.04 0.05 0.51 -0.75 4.34 4.10 1p6oB1 ALA 297 HB3 0.05 0.01 0.03 -0.04 1.41 1.46 1p6oB1 ILE 298 H 0.00 0.46 -0.15 -0.55 8.25 8.01 1p6oB1 ILE 298 HA 0.04 -0.02 0.40 -0.75 4.18 3.86 1p6oB1 ILE 298 HB -0.09 0.13 0.14 -0.04 1.89 2.02 1p6oB1 ILE 298 HG12 0.03 -0.03 -0.02 -0.04 1.49 1.43 1p6oB1 ILE 298 HG13 0.03 -0.00 0.01 -0.04 1.21 1.21 1p6oB1 ILE 298 HG23 -0.11 -0.00 -0.16 -0.04 0.93 0.61 1p6oB1 ILE 298 HD13 0.01 -0.04 -0.11 -0.04 0.88 0.70 1p6oB1 ILE 299 H -0.10 0.47 -0.23 -0.55 8.25 7.84 1p6oB1 ILE 299 HA -0.04 0.10 0.38 -0.75 4.18 3.87 1p6oB1 ILE 299 HB -0.04 0.03 0.12 -0.04 1.89 1.96 1p6oB1 ILE 299 HG12 -0.37 0.06 -0.06 -0.04 1.49 1.07 1p6oB1 ILE 299 HG13 -0.31 0.06 -0.02 -0.04 1.21 0.89 1p6oB1 ILE 299 HG23 0.01 -0.00 -0.14 -0.04 0.93 0.76 1p6oB1 ILE 299 HD13 -0.14 -0.05 -0.20 -0.04 0.88 0.45 1p6oB1 MET 300 H -0.07 0.58 -0.10 -0.55 8.47 8.33 1p6oB1 MET 300 HA -0.09 0.01 0.33 -0.75 4.52 4.02 1p6oB1 MET 300 HB2 -0.14 0.04 0.13 -0.04 2.15 2.14 1p6oB1 MET 300 HB3 -0.31 0.02 0.14 -0.04 2.03 1.84 1p6oB1 MET 300 HG2 -0.18 -0.01 0.05 -0.04 2.63 2.44 1p6oB1 MET 300 HG3 -0.22 -0.07 -0.01 -0.04 2.56 2.22 1p6oB1 MET 300 HE3 -0.72 -0.02 -0.05 -0.04 2.10 1.27 1p6oB1 TYR 301 H -0.06 0.46 -0.22 -0.55 8.29 7.92 1p6oB1 TYR 301 HA -0.22 0.06 0.52 -0.75 4.56 4.17 1p6oB1 TYR 301 HB2 -0.30 0.10 0.07 -0.04 3.06 2.88 1p6oB1 TYR 301 HB3 -0.82 -0.04 0.03 -0.04 2.98 2.10 1p6oB1 TYR 301 HD2 -0.38 0.03 -0.01 -0.04 7.15 6.75 1p6oB1 TYR 301 HE2 -0.07 -0.04 -0.05 -0.04 6.85 6.65 1p6oB1 GLY 302 H 0.09 0.36 -0.55 -0.55 8.43 7.77 1p6oB1 GLY 302 HA2 0.13 0.06 0.22 -0.51 4.01 3.92 1p6oB1 GLY 302 HA3 0.07 -0.01 0.35 -0.51 4.01 3.92 1p6oB1 ILE 303 H 0.15 0.23 -0.21 -0.55 8.25 7.87 1p6oB1 ILE 303 HA 0.14 0.29 0.57 -0.75 4.18 4.42 1p6oB1 ILE 303 HB 0.11 -0.04 0.14 -0.04 1.89 2.06 1p6oB1 ILE 303 HG12 0.22 0.02 -0.02 -0.04 1.49 1.67 1p6oB1 ILE 303 HG13 0.11 0.05 -0.14 -0.04 1.21 1.20 1p6oB1 ILE 303 HG23 0.08 -0.04 -0.14 -0.04 0.93 0.80 1p6oB1 ILE 303 HD13 0.08 -0.04 -0.07 -0.04 0.88 0.82 1p6oB1 PRO 304 HA -0.07 0.14 0.17 -0.51 4.44 4.17 1p6oB1 PRO 304 HB2 -0.02 -0.10 0.12 -0.04 2.28 2.24 1p6oB1 PRO 304 HB3 -0.05 0.12 0.16 -0.04 2.02 2.21 1p6oB1 PRO 304 HG2 0.03 0.01 0.08 -0.04 2.03 2.11 1p6oB1 PRO 304 HG3 0.03 0.19 0.04 -0.04 2.03 2.24 1p6oB1 PRO 304 HD2 0.07 -0.01 0.34 -0.04 3.68 4.04 1p6oB1 PRO 304 HD3 0.07 0.37 0.36 -0.04 3.65 4.40 1p6oB1 ARG 305 H 0.07 0.23 -0.21 -0.55 8.46 8.00 1p6oB1 ARG 305 HA 0.04 0.28 0.92 -0.75 4.34 4.83 1p6oB1 ARG 305 HB2 0.02 0.05 -0.20 -0.04 1.90 1.73 1p6oB1 ARG 305 HB3 0.01 0.06 0.10 -0.04 1.80 1.92 1p6oB1 ARG 305 HG2 -0.06 -0.13 -0.29 -0.04 1.67 1.15 1p6oB1 ARG 305 HG3 -0.00 0.03 -0.11 -0.04 1.67 1.55 1p6oB1 ARG 305 HD2 0.02 0.05 -0.09 -0.04 3.22 3.16 1p6oB1 ARG 305 HD3 0.04 -0.04 -0.14 -0.04 3.22 3.03 1p6oB1 CYS 306 H 0.00 0.71 0.30 -0.55 8.50 8.97 1p6oB1 CYS 306 HA -0.08 0.25 1.02 -0.75 4.58 5.01 1p6oB1 CYS 306 HB2 -0.00 0.05 -0.09 -0.04 2.97 2.89 1p6oB1 CYS 306 HB3 0.00 -0.00 0.12 -0.04 2.97 3.05 1p6oB1 VAL 307 H -0.22 0.53 0.22 -0.55 8.24 8.21 1p6oB1 VAL 307 HA -0.01 0.23 1.03 -0.75 4.13 4.63 1p6oB1 VAL 307 HB -0.36 -0.05 0.07 -0.04 2.12 1.74 1p6oB1 VAL 307 HG13 0.18 -0.01 -0.16 -0.04 0.97 0.93 1p6oB1 VAL 307 HG23 -0.08 -0.00 -0.17 -0.04 0.95 0.66 1p6oB1 VAL 308 H 0.04 0.81 0.38 -0.55 8.24 8.92 1p6oB1 VAL 308 HA 0.07 0.26 0.71 -0.75 4.13 4.42 1p6oB1 VAL 308 HB 0.04 0.02 0.08 -0.04 2.12 2.23 1p6oB1 VAL 308 HG13 0.07 -0.05 -0.36 -0.04 0.97 0.58 1p6oB1 VAL 308 HG23 0.05 0.03 -0.19 -0.04 0.95 0.79 1p6oB1 GLY 309 H 0.09 0.68 0.29 -0.55 8.43 8.94 1p6oB1 GLY 309 HA2 0.06 -0.03 0.49 -0.51 4.01 4.02 1p6oB1 GLY 309 HA3 0.07 0.14 0.52 -0.51 4.01 4.22 1p6oB1 GLU 310 H 0.06 0.36 0.06 -0.55 8.60 8.53 1p6oB1 GLU 310 HA 0.03 0.05 0.60 -0.75 4.29 4.21 1p6oB1 GLU 310 HB2 0.02 -0.11 0.14 -0.04 2.09 2.09 1p6oB1 GLU 310 HB3 0.01 0.13 -0.06 -0.04 1.99 2.03 1p6oB1 GLU 310 HG2 0.00 -0.01 -0.21 -0.04 2.34 2.09 1p6oB1 GLU 310 HG3 0.03 0.15 0.11 -0.04 2.34 2.59 1p6oB1 ASN 311 H 0.03 0.20 0.13 -0.55 8.53 8.34 1p6oB1 ASN 311 HA 0.08 0.32 0.89 -0.75 4.76 5.29 1p6oB1 ASN 311 HB2 0.01 0.07 0.23 -0.04 2.88 3.15 1p6oB1 ASN 311 HB3 0.04 -0.05 -0.02 -0.04 2.79 2.72 1p6oB1 ASN 311 HD21 0.01 0.06 -0.04 -0.04 7.03 7.02 1p6oB1 ASN 311 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.68 1p6oB1 VAL 312 H 0.03 -0.01 0.04 -0.55 8.24 7.76 1p6oB1 VAL 312 HA 0.02 0.22 0.60 -0.75 4.13 4.22 1p6oB1 VAL 312 HB 0.01 -0.08 0.11 -0.04 2.12 2.12 1p6oB1 VAL 312 HG13 0.01 0.04 -0.11 -0.04 0.97 0.86 1p6oB1 VAL 312 HG23 0.01 -0.01 0.00 -0.04 0.95 0.91 1p6oB1 ASN 313 H 0.03 -0.03 -0.01 -0.55 8.53 7.98 1p6oB1 ASN 313 HA 0.03 0.18 0.46 -0.75 4.76 4.68 1p6oB1 ASN 313 HB2 -0.04 -0.07 0.00 -0.04 2.88 2.73 1p6oB1 ASN 313 HB3 -0.16 0.07 -0.05 -0.04 2.79 2.60 1p6oB1 ASN 313 HD21 -0.06 0.28 0.14 -0.04 7.03 7.35 1p6oB1 ASN 313 HD22 -0.06 -0.07 0.02 -0.04 7.74 7.59 1p6oB1 PHE 314 H 0.17 0.06 -0.45 -0.55 8.34 7.57 1p6oB1 PHE 314 HA 0.20 0.15 0.50 -0.75 4.62 4.71 1p6oB1 PHE 314 HB2 0.45 0.15 -0.27 -0.04 3.15 3.44 1p6oB1 PHE 314 HB3 0.20 -0.11 -0.16 -0.04 3.06 2.95 1p6oB1 PHE 314 HD2 0.31 0.10 -0.14 -0.04 7.28 7.50 1p6oB1 PHE 314 HE2 0.10 0.01 -0.23 -0.04 7.38 7.21 1p6oB1 PHE 314 HZ 0.07 -0.14 -0.03 -0.04 7.32 7.19 1p6oB1 LYS 315 H -0.57 0.35 0.06 -0.55 8.42 7.70 1p6oB1 LYS 315 HA -0.27 0.02 0.52 -0.75 4.32 3.83 1p6oB1 LYS 315 HB2 -0.07 0.19 -0.08 -0.04 1.87 1.87 1p6oB1 LYS 315 HB3 -0.13 0.02 0.01 -0.04 1.79 1.66 1p6oB1 LYS 315 HG2 -0.09 0.17 -0.06 -0.04 1.46 1.44 1p6oB1 LYS 315 HG3 -0.05 -0.10 0.11 -0.04 1.46 1.38 1p6oB1 LYS 315 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 1p6oB1 LYS 315 HD3 -0.04 0.03 -0.05 -0.04 1.68 1.58 1p6oB1 LYS 315 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.88 1p6oB1 LYS 315 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.86 1p6oB1 SER 316 H -0.24 0.14 0.04 -0.55 8.46 7.85 1p6oB1 SER 316 HA -0.21 0.30 0.89 -0.75 4.49 4.71 1p6oB1 SER 316 HB2 0.01 0.01 0.21 -0.04 3.95 4.14 1p6oB1 SER 316 HB3 -0.03 0.05 0.03 -0.04 3.93 3.95 1p6oB1 LYS 317 H -0.04 0.21 0.15 -0.55 8.42 8.19 1p6oB1 LYS 317 HA -0.01 0.16 0.61 -0.75 4.32 4.33 1p6oB1 LYS 317 HB2 -0.04 -0.03 0.10 -0.04 1.87 1.86 1p6oB1 LYS 317 HB3 -0.04 0.06 0.06 -0.04 1.79 1.83 1p6oB1 LYS 317 HG2 -0.02 0.07 0.05 -0.04 1.46 1.52 1p6oB1 LYS 317 HG3 -0.03 -0.03 0.06 -0.04 1.46 1.42 1p6oB1 LYS 317 HD2 -0.04 -0.00 0.04 -0.04 1.69 1.64 1p6oB1 LYS 317 HD3 -0.06 0.02 0.02 -0.04 1.68 1.62 1p6oB1 LYS 317 HE2 -0.02 0.04 0.01 -0.04 2.99 2.98 1p6oB1 LYS 317 HE3 -0.02 0.01 0.01 -0.04 2.99 2.94 1p6oB1 GLY 318 H 0.02 0.01 -0.43 -0.55 8.43 7.49 1p6oB1 GLY 318 HA2 0.13 0.09 0.29 -0.51 4.01 4.02 1p6oB1 GLY 318 HA3 0.08 0.12 0.12 -0.51 4.01 3.82 1p6oB1 GLU 319 H 0.02 0.23 -0.27 -0.55 8.60 8.03 1p6oB1 GLU 319 HA 0.04 0.07 0.32 -0.75 4.29 3.97 1p6oB1 GLU 319 HB2 0.01 -0.04 0.10 -0.04 2.09 2.12 1p6oB1 GLU 319 HB3 0.01 0.06 0.03 -0.04 1.99 2.05 1p6oB1 GLU 319 HG2 0.02 0.05 -0.07 -0.04 2.34 2.30 1p6oB1 GLU 319 HG3 0.03 -0.04 0.00 -0.04 2.34 2.30 1p6oB1 LYS 320 H 0.04 0.16 -0.23 -0.55 8.42 7.83 1p6oB1 LYS 320 HA 0.04 0.09 0.54 -0.75 4.32 4.23 1p6oB1 LYS 320 HB2 0.03 0.00 0.05 -0.04 1.87 1.91 1p6oB1 LYS 320 HB3 0.05 0.00 0.07 -0.04 1.79 1.87 1p6oB1 LYS 320 HG2 0.03 0.13 -0.02 -0.04 1.46 1.56 1p6oB1 LYS 320 HG3 0.06 -0.04 -0.09 -0.04 1.46 1.35 1p6oB1 LYS 320 HD2 0.03 -0.06 0.11 -0.04 1.69 1.73 1p6oB1 LYS 320 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 1p6oB1 LYS 320 HE2 0.03 0.00 -0.09 -0.04 2.99 2.89 1p6oB1 LYS 320 HE3 0.02 -0.21 0.10 -0.04 2.99 2.86 1p6oB1 TYR 321 H 0.16 0.43 -0.10 -0.55 8.29 8.24 1p6oB1 TYR 321 HA 0.01 0.04 0.43 -0.75 4.56 4.28 1p6oB1 TYR 321 HB2 -0.00 0.05 0.05 -0.04 3.06 3.12 1p6oB1 TYR 321 HB3 -0.01 -0.03 0.07 -0.04 2.98 2.97 1p6oB1 TYR 321 HD2 -0.01 -0.02 -0.06 -0.04 7.15 7.02 1p6oB1 TYR 321 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.75 1p6oB1 LEU 322 H 0.04 0.63 -0.24 -0.55 8.37 8.26 1p6oB1 LEU 322 HA -0.20 0.03 0.37 -0.75 4.35 3.80 1p6oB1 LEU 322 HB2 -0.00 0.20 0.06 -0.04 1.64 1.86 1p6oB1 LEU 322 HB3 -0.02 0.03 -0.18 -0.04 1.64 1.43 1p6oB1 LEU 322 HG -0.03 0.04 -0.01 -0.04 1.64 1.60 1p6oB1 LEU 322 HD13 -0.01 -0.04 -0.08 -0.04 0.93 0.76 1p6oB1 LEU 322 HD23 -0.33 0.01 -0.07 -0.04 0.89 0.46 1p6oB1 GLN 323 H 0.02 0.23 -0.27 -0.55 8.47 7.90 1p6oB1 GLN 323 HA 0.03 0.29 0.62 -0.75 4.36 4.55 1p6oB1 GLN 323 HB2 0.02 0.07 0.21 -0.04 2.15 2.42 1p6oB1 GLN 323 HB3 0.02 -0.07 0.09 -0.04 2.02 2.02 1p6oB1 GLN 323 HG2 0.03 0.10 0.12 -0.04 2.40 2.61 1p6oB1 GLN 323 HG3 0.03 0.06 0.09 -0.04 2.39 2.52 1p6oB1 GLN 323 HE21 0.02 -0.06 -0.10 -0.04 6.97 6.79 1p6oB1 GLN 323 HE22 0.03 0.03 0.02 -0.04 7.69 7.73 1p6oB1 THR 324 H -0.00 0.49 0.01 -0.55 8.28 8.23 1p6oB1 THR 324 HA -0.00 -0.03 0.47 -0.75 4.39 4.07 1p6oB1 THR 324 HB -0.06 0.12 0.15 -0.04 4.32 4.50 1p6oB1 THR 324 HG23 0.06 -0.02 -0.07 -0.04 1.22 1.15 1p6oB1 ARG 325 H -0.15 0.45 -0.37 -0.55 8.46 7.84 1p6oB1 ARG 325 HA -0.09 0.06 0.59 -0.75 4.34 4.15 1p6oB1 ARG 325 HB2 -0.17 0.07 0.07 -0.04 1.90 1.84 1p6oB1 ARG 325 HB3 -0.05 -0.03 0.11 -0.04 1.80 1.79 1p6oB1 ARG 325 HG2 -0.96 0.02 -0.05 -0.04 1.67 0.63 1p6oB1 ARG 325 HG3 -0.85 -0.10 -0.06 -0.04 1.67 0.63 1p6oB1 ARG 325 HD2 -0.14 0.06 -0.08 -0.04 3.22 3.03 1p6oB1 ARG 325 HD3 -0.16 -0.08 -0.05 -0.04 3.22 2.88 1p6oB1 GLY 326 H 0.01 0.40 -0.40 -0.55 8.43 7.89 1p6oB1 GLY 326 HA2 -0.04 -0.03 0.27 -0.51 4.01 3.70 1p6oB1 GLY 326 HA3 -0.09 0.08 0.59 -0.51 4.01 4.07 1p6oB1 HIS 327 H 0.15 0.52 0.13 -0.55 8.41 8.67 1p6oB1 HIS 327 HA -0.02 0.28 0.91 -0.75 4.63 5.06 1p6oB1 HIS 327 HB2 -0.03 -0.14 -0.19 -0.04 3.26 2.86 1p6oB1 HIS 327 HB3 -0.01 -0.01 -0.23 -0.04 3.20 2.91 1p6oB1 HIS 327 HD2 -0.09 0.00 -0.36 -0.04 6.97 6.48 1p6oB1 HIS 327 HE1 -0.01 -0.01 -0.23 -0.04 7.75 7.46 1p6oB1 GLU 328 H 0.04 0.66 0.39 -0.55 8.60 9.15 1p6oB1 GLU 328 HA 0.03 0.09 0.73 -0.75 4.29 4.39 1p6oB1 GLU 328 HB2 0.02 0.02 0.21 -0.04 2.09 2.30 1p6oB1 GLU 328 HB3 0.02 -0.10 0.02 -0.04 1.99 1.88 1p6oB1 GLU 328 HG2 0.01 0.02 0.04 -0.04 2.34 2.37 1p6oB1 GLU 328 HG3 0.00 0.12 0.05 -0.04 2.34 2.48 1p6oB1 VAL 329 H 0.02 0.25 0.28 -0.55 8.24 8.24 1p6oB1 VAL 329 HA 0.02 0.35 1.01 -0.75 4.13 4.76 1p6oB1 VAL 329 HB 0.02 -0.01 0.09 -0.04 2.12 2.18 1p6oB1 VAL 329 HG13 0.02 -0.03 -0.15 -0.04 0.97 0.77 1p6oB1 VAL 329 HG23 0.03 0.08 -0.20 -0.04 0.95 0.81 1p6oB1 VAL 330 H 0.01 0.61 0.37 -0.55 8.24 8.68 1p6oB1 VAL 330 HA 0.02 0.15 0.89 -0.75 4.13 4.44 1p6oB1 VAL 330 HB 0.02 -0.10 0.07 -0.04 2.12 2.07 1p6oB1 VAL 330 HG13 0.04 -0.01 -0.26 -0.04 0.97 0.70 1p6oB1 VAL 330 HG23 0.02 0.07 -0.32 -0.04 0.95 0.68 1p6oB1 VAL 331 H 0.02 0.26 0.10 -0.55 8.24 8.07 1p6oB1 VAL 331 HA 0.04 0.19 0.95 -0.75 4.13 4.56 1p6oB1 VAL 331 HB 0.02 0.06 0.12 -0.04 2.12 2.28 1p6oB1 VAL 331 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.79 1p6oB1 VAL 331 HG23 0.03 0.01 -0.15 -0.04 0.95 0.80 1p6oB1 VAL 332 H 0.04 0.65 0.24 -0.55 8.24 8.63 1p6oB1 VAL 332 HA 0.03 0.24 0.81 -0.75 4.13 4.45 1p6oB1 VAL 332 HB 0.03 -0.00 0.07 -0.04 2.12 2.18 1p6oB1 VAL 332 HG13 0.07 0.00 -0.15 -0.04 0.97 0.84 1p6oB1 VAL 332 HG23 0.05 0.02 -0.01 -0.04 0.95 0.97 1p6oB1 ASP 333 H 0.02 0.09 0.01 -0.55 8.40 7.98 1p6oB1 ASP 333 HA 0.01 -0.08 0.47 -0.75 4.63 4.27 1p6oB1 ASP 333 HB2 0.01 -0.01 -0.14 -0.04 2.71 2.53 1p6oB1 ASP 333 HB3 0.00 0.17 0.18 -0.04 2.70 3.01 1p6oB1 ASP 334 H 0.01 0.56 0.16 -0.55 8.40 8.58 1p6oB1 ASP 334 HA -0.03 0.11 0.52 -0.75 4.63 4.48 1p6oB1 ASP 334 HB2 0.00 0.09 0.11 -0.04 2.71 2.87 1p6oB1 ASP 334 HB3 -0.01 -0.07 0.21 -0.04 2.70 2.79 1p6oB1 GLU 335 H -0.06 0.25 0.25 -0.55 8.60 8.50 1p6oB1 GLU 335 HA -0.05 0.08 0.32 -0.75 4.29 3.89 1p6oB1 GLU 335 HB2 -0.07 -0.01 0.15 -0.04 2.09 2.12 1p6oB1 GLU 335 HB3 -0.05 0.03 0.06 -0.04 1.99 1.99 1p6oB1 GLU 335 HG2 -0.04 0.08 0.16 -0.04 2.34 2.51 1p6oB1 GLU 335 HG3 -0.03 0.04 0.07 -0.04 2.34 2.38 1p6oB1 ARG 336 H -0.18 0.09 -0.14 -0.55 8.46 7.68 1p6oB1 ARG 336 HA -0.18 0.15 0.43 -0.75 4.34 3.98 1p6oB1 ARG 336 HB2 -0.77 -0.05 0.02 -0.04 1.90 1.07 1p6oB1 ARG 336 HB3 -1.09 0.08 0.00 -0.04 1.80 0.75 1p6oB1 ARG 336 HG2 -0.29 0.08 0.02 -0.04 1.67 1.43 1p6oB1 ARG 336 HG3 -0.25 -0.09 0.06 -0.04 1.67 1.35 1p6oB1 ARG 336 HD2 -0.70 0.05 -0.02 -0.04 3.22 2.52 1p6oB1 ARG 336 HD3 -0.24 0.05 0.00 -0.04 3.22 2.99 1p6oB1 CYS 337 H -0.12 0.08 -0.23 -0.55 8.50 7.69 1p6oB1 CYS 337 HA 0.10 0.09 0.51 -0.75 4.58 4.53 1p6oB1 CYS 337 HB2 0.00 0.13 0.13 -0.04 2.97 3.19 1p6oB1 CYS 337 HB3 0.04 0.11 0.08 -0.04 2.97 3.16 1p6oB1 LYS 338 H -0.04 0.48 -0.11 -0.55 8.42 8.20 1p6oB1 LYS 338 HA -0.04 -0.04 0.37 -0.75 4.32 3.86 1p6oB1 LYS 338 HB2 -0.04 0.11 0.08 -0.04 1.87 1.98 1p6oB1 LYS 338 HB3 -0.03 0.02 -0.02 -0.04 1.79 1.72 1p6oB1 LYS 338 HG2 -0.01 -0.18 0.01 -0.04 1.46 1.24 1p6oB1 LYS 338 HG3 -0.02 0.18 -0.08 -0.04 1.46 1.51 1p6oB1 LYS 338 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 1p6oB1 LYS 338 HD3 -0.00 -0.09 -0.02 -0.04 1.68 1.52 1p6oB1 LYS 338 HE2 -0.02 0.05 -0.34 -0.04 2.99 2.63 1p6oB1 LYS 338 HE3 -0.02 0.03 -0.05 -0.04 2.99 2.90 1p6oB1 LYS 339 H -0.06 0.47 -0.30 -0.55 8.42 7.98 1p6oB1 LYS 339 HA -0.05 0.03 0.38 -0.75 4.32 3.93 1p6oB1 LYS 339 HB2 -0.05 0.04 0.13 -0.04 1.87 1.95 1p6oB1 LYS 339 HB3 -0.05 0.06 0.19 -0.04 1.79 1.95 1p6oB1 LYS 339 HG2 -0.05 0.00 -0.18 -0.04 1.46 1.19 1p6oB1 LYS 339 HG3 -0.04 -0.02 0.04 -0.04 1.46 1.40 1p6oB1 LYS 339 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.60 1p6oB1 LYS 339 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.59 1p6oB1 LYS 339 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.91 1p6oB1 LYS 339 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 1p6oB1 ILE 340 H -0.05 0.48 -0.06 -0.55 8.25 8.08 1p6oB1 ILE 340 HA -0.23 0.06 0.39 -0.75 4.18 3.65 1p6oB1 ILE 340 HB -0.02 0.04 0.15 -0.04 1.89 2.01 1p6oB1 ILE 340 HG12 -0.64 -0.00 0.01 -0.04 1.49 0.82 1p6oB1 ILE 340 HG13 -0.69 0.00 0.07 -0.04 1.21 0.55 1p6oB1 ILE 340 HG23 -0.03 0.02 0.07 -0.04 0.93 0.95 1p6oB1 ILE 340 HD13 -0.23 -0.01 -0.06 -0.04 0.88 0.54 1p6oB1 MET 341 H -0.10 0.51 -0.10 -0.55 8.47 8.23 1p6oB1 MET 341 HA -0.17 0.04 0.57 -0.75 4.52 4.21 1p6oB1 MET 341 HB2 -0.11 0.21 0.16 -0.04 2.15 2.37 1p6oB1 MET 341 HB3 -0.22 -0.05 -0.03 -0.04 2.03 1.69 1p6oB1 MET 341 HG2 -0.14 0.16 0.04 -0.04 2.63 2.65 1p6oB1 MET 341 HG3 -0.16 -0.10 -0.03 -0.04 2.56 2.23 1p6oB1 MET 341 HE3 -1.08 -0.00 -0.06 -0.04 2.10 0.93 1p6oB1 LYS 342 H -0.10 0.58 -0.13 -0.55 8.42 8.22 1p6oB1 LYS 342 HA -0.12 0.01 0.44 -0.75 4.32 3.89 1p6oB1 LYS 342 HB2 -0.06 0.01 0.13 -0.04 1.87 1.91 1p6oB1 LYS 342 HB3 -0.06 0.09 0.15 -0.04 1.79 1.93 1p6oB1 LYS 342 HG2 -0.04 0.00 -0.17 -0.04 1.46 1.21 1p6oB1 LYS 342 HG3 -0.05 -0.03 0.04 -0.04 1.46 1.39 1p6oB1 LYS 342 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 1p6oB1 LYS 342 HD3 -0.03 0.00 -0.03 -0.04 1.68 1.58 1p6oB1 LYS 342 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 1p6oB1 LYS 342 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.89 1p6oB1 GLN 343 H -0.08 0.54 -0.17 -0.55 8.47 8.21 1p6oB1 GLN 343 HA -0.03 0.01 0.46 -0.75 4.36 4.05 1p6oB1 GLN 343 HB2 -0.12 0.00 0.21 -0.04 2.15 2.20 1p6oB1 GLN 343 HB3 0.03 0.00 -0.02 -0.04 2.02 2.00 1p6oB1 GLN 343 HG2 -0.01 0.00 0.05 -0.04 2.40 2.40 1p6oB1 GLN 343 HG3 -0.04 0.06 0.07 -0.04 2.39 2.44 1p6oB1 GLN 343 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.87 1p6oB1 GLN 343 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 1p6oB1 PHE 344 H 0.03 0.48 -0.12 -0.55 8.34 8.18 1p6oB1 PHE 344 HA 0.04 0.03 0.41 -0.75 4.62 4.35 1p6oB1 PHE 344 HB2 -0.00 0.07 0.16 -0.04 3.15 3.34 1p6oB1 PHE 344 HB3 -0.17 0.03 0.18 -0.04 3.06 3.06 1p6oB1 PHE 344 HD2 0.04 0.04 -0.11 -0.04 7.28 7.20 1p6oB1 PHE 344 HE2 0.07 0.04 -0.22 -0.04 7.38 7.23 1p6oB1 PHE 344 HZ -0.11 -0.03 -0.16 -0.04 7.32 6.97 1p6oB1 ILE 345 H -0.11 0.59 -0.13 -0.55 8.25 8.05 1p6oB1 ILE 345 HA -0.19 -0.03 0.32 -0.75 4.18 3.53 1p6oB1 ILE 345 HB -0.22 0.09 0.15 -0.04 1.89 1.87 1p6oB1 ILE 345 HG12 -1.55 -0.07 0.01 -0.04 1.49 -0.17 1p6oB1 ILE 345 HG13 -0.63 0.06 0.07 -0.04 1.21 0.66 1p6oB1 ILE 345 HG23 -0.08 -0.01 -0.08 -0.04 0.93 0.72 1p6oB1 ILE 345 HD13 -0.69 -0.02 -0.05 -0.04 0.88 0.07 1p6oB1 ASP 346 H -0.10 0.54 -0.23 -0.55 8.40 8.07 1p6oB1 ASP 346 HA -0.06 -0.00 0.47 -0.75 4.63 4.28 1p6oB1 ASP 346 HB2 -0.05 0.00 0.20 -0.04 2.71 2.81 1p6oB1 ASP 346 HB3 -0.04 0.00 0.00 -0.04 2.70 2.62 1p6oB1 GLU 347 H -0.14 0.52 -0.12 -0.55 8.60 8.32 1p6oB1 GLU 347 HA -0.09 0.06 0.52 -0.75 4.29 4.03 1p6oB1 GLU 347 HB2 -0.17 0.00 0.07 -0.04 2.09 1.95 1p6oB1 GLU 347 HB3 -0.11 0.00 0.05 -0.04 1.99 1.89 1p6oB1 GLU 347 HG2 -0.03 -0.07 0.02 -0.04 2.34 2.21 1p6oB1 GLU 347 HG3 -0.04 0.08 0.11 -0.04 2.34 2.44 1p6oB1 ARG 348 H -0.38 0.61 -0.15 -0.55 8.46 7.99 1p6oB1 ARG 348 HA -0.23 0.12 0.80 -0.75 4.34 4.28 1p6oB1 ARG 348 HB2 -1.16 0.10 0.12 -0.04 1.90 0.93 1p6oB1 ARG 348 HB3 -0.47 -0.20 0.17 -0.04 1.80 1.26 1p6oB1 ARG 348 HG2 -0.25 0.00 -0.01 -0.04 1.67 1.38 1p6oB1 ARG 348 HG3 -0.30 0.02 -0.57 -0.04 1.67 0.79 1p6oB1 ARG 348 HD2 -0.22 0.03 -0.05 -0.04 3.22 2.94 1p6oB1 ARG 348 HD3 -0.44 0.01 -0.06 -0.04 3.22 2.68 1p6oB1 PRO 349 HA -0.29 0.07 0.41 -0.51 4.44 4.13 1p6oB1 PRO 349 HB2 -0.22 -0.05 -0.00 -0.04 2.28 1.97 1p6oB1 PRO 349 HB3 -0.15 0.12 0.14 -0.04 2.02 2.09 1p6oB1 PRO 349 HG2 -0.05 -0.09 0.08 -0.04 2.03 1.94 1p6oB1 PRO 349 HG3 -0.04 0.10 0.07 -0.04 2.03 2.12 1p6oB1 PRO 349 HD2 -0.12 0.15 -0.13 -0.04 3.68 3.54 1p6oB1 PRO 349 HD3 -0.14 0.36 -0.36 -0.04 3.65 3.47 1p6oB1 GLN 350 H -0.09 0.19 -0.14 -0.55 8.47 7.89 1p6oB1 GLN 350 HA 0.13 0.08 0.43 -0.75 4.36 4.26 1p6oB1 GLN 350 HB2 0.03 0.01 0.06 -0.04 2.15 2.22 1p6oB1 GLN 350 HB3 0.11 0.03 0.01 -0.04 2.02 2.12 1p6oB1 GLN 350 HG2 0.09 -0.01 0.03 -0.04 2.40 2.47 1p6oB1 GLN 350 HG3 0.09 0.04 0.02 -0.04 2.39 2.49 1p6oB1 GLN 350 HE21 0.26 0.01 -0.02 -0.04 6.97 7.18 1p6oB1 GLN 350 HE22 0.26 0.01 -0.03 -0.04 7.69 7.89 1p6oB1 ASP 351 H -0.03 0.18 -0.27 -0.55 8.40 7.73 1p6oB1 ASP 351 HA 0.31 0.06 0.52 -0.75 4.63 4.77 1p6oB1 ASP 351 HB2 -0.09 0.18 0.12 -0.04 2.71 2.88 1p6oB1 ASP 351 HB3 0.29 -0.04 -0.03 -0.04 2.70 2.88 1p6oB1 TRP 352 H 0.17 0.55 -0.10 -0.55 7.97 8.04 1p6oB1 TRP 352 HA 0.24 -0.04 0.48 -0.75 4.62 4.55 1p6oB1 TRP 352 HB2 0.17 -0.00 0.01 -0.04 3.23 3.37 1p6oB1 TRP 352 HB3 -0.28 0.19 0.19 -0.04 3.23 3.29 1p6oB1 TRP 352 HD1 -0.13 0.06 -0.03 -0.04 7.22 7.08 1p6oB1 TRP 352 HE1 0.21 0.05 -0.04 -0.04 10.20 10.38 1p6oB1 TRP 352 HE3 0.05 -0.00 0.01 -0.04 7.59 7.61 1p6oB1 TRP 352 HZ2 -0.01 0.02 -0.08 -0.04 7.44 7.33 1p6oB1 TRP 352 HZ3 -0.25 -0.08 -0.08 -0.04 7.13 6.68 1p6oB1 TRP 352 HH2 -0.61 -0.07 -0.11 -0.04 7.19 6.36 1p6oB1 PHE 353 H -0.25 0.67 -0.03 -0.55 8.34 8.17 1p6oB1 PHE 353 HA -0.38 -0.04 0.34 -0.75 4.62 3.79 1p6oB1 PHE 353 HB2 0.01 0.09 0.13 -0.04 3.15 3.35 1p6oB1 PHE 353 HB3 -0.05 0.10 0.03 -0.04 3.06 3.10 1p6oB1 PHE 353 HD2 -0.01 -0.05 -0.04 -0.04 7.28 7.13 1p6oB1 PHE 353 HE2 0.17 -0.02 -0.04 -0.04 7.38 7.44 1p6oB1 PHE 353 HZ 0.12 -0.00 -0.01 -0.04 7.32 7.39 1p6oB1 GLU 354 H 0.12 0.48 -0.30 -0.55 8.60 8.36 1p6oB1 GLU 354 HA 0.03 0.03 0.41 -0.75 4.29 4.01 1p6oB1 GLU 354 HB2 0.11 0.09 0.14 -0.04 2.09 2.39 1p6oB1 GLU 354 HB3 0.13 0.11 0.12 -0.04 1.99 2.31 1p6oB1 GLU 354 HG2 -0.01 -0.05 -0.09 -0.04 2.34 2.16 1p6oB1 GLU 354 HG3 0.02 -0.01 0.03 -0.04 2.34 2.33 1p6oB1 ASP 355 H 0.00 0.47 -0.23 -0.55 8.40 8.10 1p6oB1 ASP 355 HA 0.02 0.01 0.43 -0.75 4.63 4.34 1p6oB1 ASP 355 HB2 0.16 0.08 0.15 -0.04 2.71 3.06 1p6oB1 ASP 355 HB3 -0.19 0.11 0.11 -0.04 2.70 2.69 1p6oB1 ILE 356 H -0.39 0.43 -0.36 -0.55 8.25 7.38 1p6oB1 ILE 356 HA -0.16 0.07 0.86 -0.75 4.18 4.20 1p6oB1 ILE 356 HB -0.17 -0.08 0.17 -0.04 1.89 1.78 1p6oB1 ILE 356 HG12 -1.10 0.20 -0.01 -0.04 1.49 0.54 1p6oB1 ILE 356 HG13 -0.27 0.04 -0.04 -0.04 1.21 0.90 1p6oB1 ILE 356 HG23 -1.11 -0.03 -0.12 -0.04 0.93 -0.37 1p6oB1 ILE 356 HD13 -0.09 -0.02 -0.03 -0.04 0.88 0.70 1p6oB1 GLY 357 H -0.08 0.48 -0.24 -0.55 8.43 8.04 1p6oB1 GLY 357 HA2 -0.04 0.05 0.33 -0.51 4.01 3.84 1p6oB1 GLY 357 HA3 -0.04 -0.04 0.34 -0.51 4.01 3.76 1p6oB1 GLU 358 H -0.04 0.63 -0.19 -0.55 8.60 8.45 1p6oB1 GLU 358 HA -0.05 0.23 0.67 -0.75 4.29 4.38 1p6oB1 GLU 358 HB2 -0.06 -0.03 0.03 -0.04 2.09 1.99 1p6oB1 GLU 358 HB3 -0.18 -0.01 0.03 -0.04 1.99 1.78 1p6oB1 GLU 358 HG2 -0.05 0.02 -0.10 -0.04 2.34 2.17 1p6oB1 GLU 358 HG3 -0.05 0.15 -0.29 -0.04 2.34 2.12