============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 8 0.840 51.322 45.315 10.088 -99.200 -91.000 HIS 20 0.900 44.252 36.757 2.880 -99.200 -91.000 PHE 24 1.000 40.932 29.698 16.412 -99.200 -91.000 PHE 30 1.000 48.309 36.143 8.557 -99.200 -91.000 PHE 33 1.000 53.922 36.285 11.949 -99.200 -91.000 PHE 39 1.000 50.320 44.749 22.493 -99.200 -91.000 HIS 42 0.900 54.114 36.445 25.610 -99.200 -91.000 HIS 47 0.900 53.530 41.458 26.312 -99.200 -91.000 PHE 51 1.000 48.681 43.237 27.097 -99.200 -91.000 PHE 57 1.000 46.101 42.462 19.063 -99.200 -91.000 TYR 62 0.840 38.634 32.362 12.375 -99.200 -91.000 PHE 72 1.000 48.917 36.680 25.349 -99.200 -91.000 HIS 75 0.900 53.784 38.706 21.795 -99.200 -91.000 TYR 90 0.840 49.880 40.413 9.356 -99.200 -91.000 TYR 100 0.840 47.887 38.640 -1.171 -99.200 -91.000 PHE 104 1.000 37.892 33.518 -1.267 -99.200 -91.000 PHE 105 1.000 31.754 37.622 -5.770 -99.200 -91.000 TRP 143 1.040 35.653 23.340 -11.289 -99.200 -91.000 TRP6 143 1.020 34.100 24.019 -9.639 -99.200 -91.000 TRP 151 1.040 29.057 33.439 -17.596 -99.200 -91.000 TRP6 151 1.020 30.948 33.341 -19.017 -99.200 -91.000 PHE 158 1.000 27.991 32.427 -11.761 -99.200 -91.000 PHE 162 1.000 32.905 24.093 -13.966 -99.200 -91.000 TYR 165 0.840 37.962 19.937 -15.016 -99.200 -91.000 TYR 169 0.840 24.841 22.403 -16.412 -99.200 -91.000 TYR 170 0.840 29.845 25.378 -7.537 -99.200 -91.000 TYR 187 0.840 39.511 38.324 -12.993 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y19H1 PRO 209 HA -0.01 -0.01 0.23 -0.51 4.44 4.15 1y19H1 PRO 209 HB2 -0.00 0.04 -0.05 -0.04 2.28 2.22 1y19H1 PRO 209 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 1y19H1 PRO 209 HG2 0.00 -0.06 0.08 -0.04 2.03 2.01 1y19H1 PRO 209 HG3 -0.00 0.07 0.04 -0.04 2.03 2.10 1y19H1 PRO 209 HD2 0.00 0.03 0.08 -0.04 3.68 3.75 1y19H1 PRO 209 HD3 -0.00 0.07 0.06 -0.04 3.65 3.74 1y19H1 VAL 210 H 0.00 0.24 0.13 -0.55 8.24 8.07 1y19H1 VAL 210 HA 0.01 0.14 0.50 -0.75 4.13 4.02 1y19H1 VAL 210 HB 0.00 -0.01 0.12 -0.04 2.12 2.20 1y19H1 VAL 210 HG13 0.00 0.02 -0.06 -0.04 0.97 0.89 1y19H1 VAL 210 HG23 0.00 0.02 0.06 -0.04 0.95 0.99 1y19H1 GLN 211 H 0.01 0.15 -0.03 -0.55 8.47 8.05 1y19H1 GLN 211 HA 0.01 0.12 0.43 -0.75 4.36 4.16 1y19H1 GLN 211 HB2 0.01 0.01 0.03 -0.04 2.15 2.15 1y19H1 GLN 211 HB3 0.01 0.07 0.02 -0.04 2.02 2.08 1y19H1 GLN 211 HG2 0.01 0.05 0.03 -0.04 2.40 2.44 1y19H1 GLN 211 HG3 0.01 -0.07 0.07 -0.04 2.39 2.35 1y19H1 GLN 211 HE21 0.00 0.04 -0.00 -0.04 6.97 6.97 1y19H1 GLN 211 HE22 0.01 0.01 0.00 -0.04 7.69 7.66 1y19H1 LEU 212 H 0.01 0.06 -0.49 -0.55 8.37 7.40 1y19H1 LEU 212 HA 0.02 0.08 0.35 -0.75 4.35 4.05 1y19H1 LEU 212 HB2 -0.00 -0.03 0.05 -0.04 1.64 1.62 1y19H1 LEU 212 HB3 -0.00 0.23 0.06 -0.04 1.64 1.89 1y19H1 LEU 212 HG -0.02 -0.00 -0.23 -0.04 1.64 1.35 1y19H1 LEU 212 HD13 0.00 -0.00 -0.07 -0.04 0.93 0.82 1y19H1 LEU 212 HD23 -0.04 0.03 0.02 -0.04 0.89 0.87 1y19H1 ASN 213 H 0.02 0.32 -0.31 -0.55 8.53 8.01 1y19H1 ASN 213 HA 0.10 0.06 0.50 -0.75 4.76 4.66 1y19H1 ASN 213 HB2 0.02 0.05 0.13 -0.04 2.88 3.04 1y19H1 ASN 213 HB3 0.03 0.12 0.12 -0.04 2.79 3.01 1y19H1 ASN 213 HD21 0.03 0.01 -0.03 -0.04 7.03 7.00 1y19H1 ASN 213 HD22 0.02 0.02 -0.08 -0.04 7.74 7.66 1y19H1 LEU 214 H 0.03 0.34 -0.20 -0.55 8.37 7.99 1y19H1 LEU 214 HA 0.00 0.06 0.48 -0.75 4.35 4.14 1y19H1 LEU 214 HB2 0.01 0.10 0.14 -0.04 1.64 1.85 1y19H1 LEU 214 HB3 0.01 -0.00 0.01 -0.04 1.64 1.61 1y19H1 LEU 214 HG 0.01 0.12 0.06 -0.04 1.64 1.79 1y19H1 LEU 214 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 1y19H1 LEU 214 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.84 1y19H1 LEU 215 H 0.04 0.41 -0.18 -0.55 8.37 8.10 1y19H1 LEU 215 HA 0.04 0.06 0.45 -0.75 4.35 4.15 1y19H1 LEU 215 HB2 0.06 0.08 0.13 -0.04 1.64 1.86 1y19H1 LEU 215 HB3 0.06 -0.01 -0.00 -0.04 1.64 1.65 1y19H1 LEU 215 HG 0.03 0.10 0.05 -0.04 1.64 1.77 1y19H1 LEU 215 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 1y19H1 LEU 215 HD23 0.04 -0.00 -0.02 -0.04 0.89 0.87 1y19H1 TYR 216 H 0.13 0.43 -0.22 -0.55 8.29 8.08 1y19H1 TYR 216 HA -0.04 0.03 0.41 -0.75 4.56 4.20 1y19H1 TYR 216 HB2 -0.07 0.04 0.13 -0.04 3.06 3.12 1y19H1 TYR 216 HB3 -0.08 0.05 0.24 -0.04 2.98 3.15 1y19H1 TYR 216 HD2 -0.27 -0.00 0.01 -0.04 7.15 6.85 1y19H1 TYR 216 HE2 -0.67 0.02 -0.07 -0.04 6.85 6.08 1y19H1 VAL 217 H -0.05 0.65 -0.01 -0.55 8.24 8.28 1y19H1 VAL 217 HA -0.54 0.00 0.36 -0.75 4.13 3.20 1y19H1 VAL 217 HB -0.08 0.07 0.13 -0.04 2.12 2.20 1y19H1 VAL 217 HG13 -0.12 -0.01 -0.08 -0.04 0.97 0.71 1y19H1 VAL 217 HG23 -0.05 0.05 0.09 -0.04 0.95 0.99 1y19H1 GLN 218 H -0.07 0.43 -0.41 -0.55 8.47 7.87 1y19H1 GLN 218 HA -0.07 0.01 0.43 -0.75 4.36 3.98 1y19H1 GLN 218 HB2 -0.02 0.08 0.12 -0.04 2.15 2.29 1y19H1 GLN 218 HB3 0.01 0.10 0.12 -0.04 2.02 2.20 1y19H1 GLN 218 HG2 0.00 -0.01 -0.02 -0.04 2.40 2.33 1y19H1 GLN 218 HG3 -0.00 -0.01 -0.15 -0.04 2.39 2.18 1y19H1 GLN 218 HE21 -0.04 -0.01 0.00 -0.04 6.97 6.89 1y19H1 GLN 218 HE22 -0.03 -0.03 0.03 -0.04 7.69 7.61 1y19H1 ALA 219 H -0.02 0.57 -0.07 -0.55 8.40 8.33 1y19H1 ALA 219 HA 0.10 0.02 0.44 -0.75 4.34 4.15 1y19H1 ALA 219 HB3 0.18 0.01 0.08 -0.04 1.41 1.64 1y19H1 ARG 220 H -0.28 0.75 -0.07 -0.55 8.46 8.31 1y19H1 ARG 220 HA 0.03 0.03 0.38 -0.75 4.34 4.03 1y19H1 ARG 220 HB2 -1.10 0.01 0.02 -0.04 1.90 0.79 1y19H1 ARG 220 HB3 -0.59 0.05 0.09 -0.04 1.80 1.31 1y19H1 ARG 220 HG2 -0.23 -0.03 -0.24 -0.04 1.67 1.13 1y19H1 ARG 220 HG3 -0.28 -0.01 -0.05 -0.04 1.67 1.30 1y19H1 ARG 220 HD2 -0.27 0.04 -0.06 -0.04 3.22 2.89 1y19H1 ARG 220 HD3 -0.64 -0.03 -0.07 -0.04 3.22 2.45 1y19H1 ASP 221 H -0.19 0.63 -0.10 -0.55 8.40 8.20 1y19H1 ASP 221 HA -0.11 0.01 0.43 -0.75 4.63 4.21 1y19H1 ASP 221 HB2 -0.10 0.13 0.18 -0.04 2.71 2.88 1y19H1 ASP 221 HB3 -0.08 -0.07 0.01 -0.04 2.70 2.52 1y19H1 ASP 222 H -0.05 0.57 -0.25 -0.55 8.40 8.13 1y19H1 ASP 222 HA -0.03 -0.03 0.37 -0.75 4.63 4.19 1y19H1 ASP 222 HB2 0.04 0.15 0.12 -0.04 2.71 2.98 1y19H1 ASP 222 HB3 0.04 -0.07 -0.04 -0.04 2.70 2.59 1y19H1 ILE 223 H -0.05 0.36 -0.51 -0.55 8.25 7.50 1y19H1 ILE 223 HA -0.08 0.17 0.64 -0.75 4.18 4.16 1y19H1 ILE 223 HB -0.11 0.11 0.13 -0.04 1.89 1.98 1y19H1 ILE 223 HG12 -0.45 0.02 -0.03 -0.04 1.49 0.99 1y19H1 ILE 223 HG13 -0.12 0.24 0.05 -0.04 1.21 1.33 1y19H1 ILE 223 HG23 -0.14 -0.02 -0.11 -0.04 0.93 0.62 1y19H1 ILE 223 HD13 -1.13 -0.05 -0.07 -0.04 0.88 -0.42 1y19H1 LEU 224 H -0.05 0.58 0.01 -0.55 8.37 8.36 1y19H1 LEU 224 HA -0.02 0.02 0.30 -0.75 4.35 3.90 1y19H1 LEU 224 HB2 -0.07 0.01 0.08 -0.04 1.64 1.61 1y19H1 LEU 224 HB3 -0.06 -0.01 -0.09 -0.04 1.64 1.45 1y19H1 LEU 224 HG -0.05 0.19 -0.05 -0.04 1.64 1.69 1y19H1 LEU 224 HD13 -0.14 -0.01 -0.15 -0.04 0.93 0.58 1y19H1 LEU 224 HD23 0.01 -0.00 -0.42 -0.04 0.89 0.44 1y19H1 ASN 225 H -0.05 0.55 -0.14 -0.55 8.53 8.34 1y19H1 ASN 225 HA -0.05 0.14 0.76 -0.75 4.76 4.86 1y19H1 ASN 225 HB2 -0.04 -0.04 0.14 -0.04 2.88 2.89 1y19H1 ASN 225 HB3 -0.05 -0.00 0.06 -0.04 2.79 2.75 1y19H1 ASN 225 HD21 -0.04 -0.04 -0.10 -0.04 7.03 6.81 1y19H1 ASN 225 HD22 -0.05 -0.04 -0.04 -0.04 7.74 7.58 1y19H1 GLY 226 H -0.05 0.27 -0.59 -0.55 8.43 7.52 1y19H1 GLY 226 HA2 -0.07 0.05 0.17 -0.51 4.01 3.65 1y19H1 GLY 226 HA3 -0.07 0.07 0.51 -0.51 4.01 4.01 1y19H1 SER 227 H -0.03 0.07 -0.25 -0.55 8.46 7.70 1y19H1 SER 227 HA -0.02 0.01 0.39 -0.75 4.49 4.12 1y19H1 SER 227 HB2 -0.01 0.02 0.15 -0.04 3.95 4.08 1y19H1 SER 227 HB3 -0.03 -0.04 0.06 -0.04 3.93 3.88 1y19H1 HIS 228 H 0.07 0.63 -0.14 -0.55 8.41 8.42 1y19H1 HIS 228 HA 0.02 0.24 0.80 -0.75 4.63 4.94 1y19H1 HIS 228 HB2 -0.03 -0.07 -0.14 -0.04 3.26 2.97 1y19H1 HIS 228 HB3 -0.04 -0.04 -0.20 -0.04 3.20 2.88 1y19H1 HIS 228 HD2 0.07 0.21 -0.45 -0.04 6.97 6.75 1y19H1 HIS 228 HE1 0.27 0.27 0.06 -0.04 7.75 8.31 1y19H1 PRO 229 HA -0.08 -0.01 0.42 -0.51 4.44 4.26 1y19H1 PRO 229 HB2 -0.37 -0.05 0.01 -0.04 2.28 1.83 1y19H1 PRO 229 HB3 -0.22 0.01 -0.01 -0.04 2.02 1.76 1y19H1 PRO 229 HG2 -0.66 -0.06 -0.01 -0.04 2.03 1.26 1y19H1 PRO 229 HG3 -0.18 0.15 -0.02 -0.04 2.03 1.93 1y19H1 PRO 229 HD2 -0.04 0.07 0.15 -0.04 3.68 3.82 1y19H1 PRO 229 HD3 0.04 0.49 -0.18 -0.04 3.65 3.96 1y19H1 VAL 230 H 0.01 0.22 0.22 -0.55 8.24 8.14 1y19H1 VAL 230 HA 0.06 0.14 0.79 -0.75 4.13 4.37 1y19H1 VAL 230 HB 0.12 -0.15 0.04 -0.04 2.12 2.09 1y19H1 VAL 230 HG13 -0.24 0.08 -0.27 -0.04 0.97 0.50 1y19H1 VAL 230 HG23 0.16 0.03 -0.10 -0.04 0.95 1.00 1y19H1 SER 231 H 0.09 0.08 0.11 -0.55 8.46 8.19 1y19H1 SER 231 HA 0.18 0.27 0.44 -0.75 4.49 4.63 1y19H1 SER 231 HB2 0.05 -0.01 0.18 -0.04 3.95 4.13 1y19H1 SER 231 HB3 0.05 0.21 0.14 -0.04 3.93 4.30 1y19H1 PHE 232 H 0.02 0.22 0.16 -0.55 8.34 8.18 1y19H1 PHE 232 HA -1.00 0.13 0.37 -0.75 4.62 3.37 1y19H1 PHE 232 HB2 -0.65 0.09 0.13 -0.04 3.15 2.68 1y19H1 PHE 232 HB3 -0.27 -0.05 0.12 -0.04 3.06 2.81 1y19H1 PHE 232 HD2 -0.59 0.00 -0.00 -0.04 7.28 6.65 1y19H1 PHE 232 HE2 -0.09 0.04 -0.02 -0.04 7.38 7.27 1y19H1 PHE 232 HZ -0.08 -0.04 -0.13 -0.04 7.32 7.03 1y19H1 ASP 233 H -0.06 0.09 -0.12 -0.55 8.40 7.76 1y19H1 ASP 233 HA -0.32 0.09 0.37 -0.75 4.63 4.00 1y19H1 ASP 233 HB2 -0.07 -0.03 0.06 -0.04 2.71 2.63 1y19H1 ASP 233 HB3 -0.12 0.07 -0.01 -0.04 2.70 2.60 1y19H1 LYS 234 H -0.07 0.06 -0.28 -0.55 8.42 7.57 1y19H1 LYS 234 HA -0.23 0.06 0.42 -0.75 4.32 3.82 1y19H1 LYS 234 HB2 0.03 0.00 0.09 -0.04 1.87 1.95 1y19H1 LYS 234 HB3 0.00 0.08 -0.04 -0.04 1.79 1.79 1y19H1 LYS 234 HG2 -0.06 -0.08 -0.00 -0.04 1.46 1.27 1y19H1 LYS 234 HG3 0.00 0.02 0.03 -0.04 1.46 1.48 1y19H1 LYS 234 HD2 -0.15 0.08 -0.03 -0.04 1.69 1.55 1y19H1 LYS 234 HD3 -0.26 -0.04 0.01 -0.04 1.68 1.35 1y19H1 LYS 234 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 1y19H1 LYS 234 HE3 -0.09 0.06 -0.03 -0.04 2.99 2.89 1y19H1 ALA 235 H 0.02 0.56 -0.20 -0.55 8.40 8.23 1y19H1 ALA 235 HA 0.30 0.06 0.35 -0.75 4.34 4.30 1y19H1 ALA 235 HB3 0.25 0.04 0.05 -0.04 1.41 1.72 1y19H1 CYS 236 H -0.24 0.43 -0.28 -0.55 8.50 7.86 1y19H1 CYS 236 HA -0.10 0.05 0.44 -0.75 4.58 4.22 1y19H1 CYS 236 HB2 -0.36 0.18 0.07 -0.04 2.97 2.81 1y19H1 CYS 236 HB3 -0.25 -0.06 -0.23 -0.04 2.97 2.39 1y19H1 GLU 237 H -0.23 0.36 -0.18 -0.55 8.60 8.00 1y19H1 GLU 237 HA -0.35 0.01 0.43 -0.75 4.29 3.64 1y19H1 GLU 237 HB2 -0.45 0.15 0.20 -0.04 2.09 1.95 1y19H1 GLU 237 HB3 -0.41 -0.02 -0.01 -0.04 1.99 1.52 1y19H1 GLU 237 HG2 -0.24 -0.03 0.02 -0.04 2.34 2.05 1y19H1 GLU 237 HG3 -0.23 0.19 0.05 -0.04 2.34 2.31 1y19H1 PHE 238 H -0.17 0.60 -0.14 -0.55 8.34 8.07 1y19H1 PHE 238 HA 0.28 -0.01 0.39 -0.75 4.62 4.52 1y19H1 PHE 238 HB2 0.03 0.20 0.14 -0.04 3.15 3.47 1y19H1 PHE 238 HB3 0.15 -0.03 -0.03 -0.04 3.06 3.11 1y19H1 PHE 238 HD2 -0.60 -0.04 -0.09 -0.04 7.28 6.51 1y19H1 PHE 238 HE2 -0.28 0.04 -0.05 -0.04 7.38 7.06 1y19H1 PHE 238 HZ -0.11 0.03 -0.31 -0.04 7.32 6.89 1y19H1 ALA 239 H 0.15 0.46 -0.18 -0.55 8.40 8.29 1y19H1 ALA 239 HA 0.34 0.04 0.42 -0.75 4.34 4.38 1y19H1 ALA 239 HB3 0.10 0.06 0.12 -0.04 1.41 1.65 1y19H1 GLY 240 H -0.09 0.46 -0.46 -0.55 8.43 7.79 1y19H1 GLY 240 HA2 -0.06 0.00 0.40 -0.51 4.01 3.85 1y19H1 GLY 240 HA3 -0.21 0.05 0.20 -0.51 4.01 3.53 1y19H1 PHE 241 H -0.19 0.45 -0.05 -0.55 8.34 8.01 1y19H1 PHE 241 HA 0.09 0.01 0.42 -0.75 4.62 4.39 1y19H1 PHE 241 HB2 0.51 0.11 0.10 -0.04 3.15 3.83 1y19H1 PHE 241 HB3 0.23 0.00 0.01 -0.04 3.06 3.26 1y19H1 PHE 241 HD2 0.10 -0.04 -0.01 -0.04 7.28 7.30 1y19H1 PHE 241 HE2 -0.15 -0.03 -0.13 -0.04 7.38 7.03 1y19H1 PHE 241 HZ -0.08 -0.03 -0.09 -0.04 7.32 7.08 1y19H1 GLN 242 H 0.39 0.65 -0.25 -0.55 8.47 8.71 1y19H1 GLN 242 HA 0.16 -0.04 0.33 -0.75 4.36 4.06 1y19H1 GLN 242 HB2 0.36 0.15 0.10 -0.04 2.15 2.72 1y19H1 GLN 242 HB3 0.43 0.10 0.07 -0.04 2.02 2.57 1y19H1 GLN 242 HG2 -0.02 -0.06 -0.01 -0.04 2.40 2.26 1y19H1 GLN 242 HG3 0.06 -0.06 -0.00 -0.04 2.39 2.35 1y19H1 GLN 242 HE21 -0.90 0.61 0.18 -0.04 6.97 6.81 1y19H1 GLN 242 HE22 -0.69 -0.12 -0.02 -0.04 7.69 6.82 1y19H1 CYS 243 H 0.03 0.63 -0.19 -0.55 8.50 8.42 1y19H1 CYS 243 HA -0.28 -0.03 0.39 -0.75 4.58 3.91 1y19H1 CYS 243 HB2 -0.45 0.16 0.19 -0.04 2.97 2.83 1y19H1 CYS 243 HB3 -0.96 -0.03 -0.07 -0.04 2.97 1.87 1y19H1 GLN 244 H -0.10 0.57 -0.12 -0.55 8.47 8.27 1y19H1 GLN 244 HA 0.19 0.19 0.21 -0.75 4.36 4.20 1y19H1 GLN 244 HB2 0.20 0.05 0.08 -0.04 2.15 2.44 1y19H1 GLN 244 HB3 0.14 0.05 0.10 -0.04 2.02 2.27 1y19H1 GLN 244 HG2 0.15 -0.09 -0.14 -0.04 2.40 2.28 1y19H1 GLN 244 HG3 0.12 -0.04 -0.29 -0.04 2.39 2.14 1y19H1 GLN 244 HE21 0.12 0.20 -0.21 -0.04 6.97 7.04 1y19H1 GLN 244 HE22 0.11 0.21 -0.16 -0.04 7.69 7.81 1y19H1 ILE 245 H 0.01 0.63 -0.27 -0.55 8.25 8.07 1y19H1 ILE 245 HA -0.03 -0.08 0.35 -0.75 4.18 3.67 1y19H1 ILE 245 HB -0.08 0.13 0.12 -0.04 1.89 2.02 1y19H1 ILE 245 HG12 -0.16 -0.10 -0.01 -0.04 1.49 1.18 1y19H1 ILE 245 HG13 -0.01 0.37 0.01 -0.04 1.21 1.54 1y19H1 ILE 245 HG23 -0.20 -0.04 -0.14 -0.04 0.93 0.51 1y19H1 ILE 245 HD13 -0.54 -0.04 -0.24 -0.04 0.88 0.02 1y19H1 GLN 246 H -0.18 0.63 -0.01 -0.55 8.47 8.36 1y19H1 GLN 246 HA -0.07 0.05 0.63 -0.75 4.36 4.21 1y19H1 GLN 246 HB2 -0.87 0.04 0.06 -0.04 2.15 1.33 1y19H1 GLN 246 HB3 -0.30 -0.07 0.07 -0.04 2.02 1.67 1y19H1 GLN 246 HG2 -0.10 -0.08 -0.02 -0.04 2.40 2.16 1y19H1 GLN 246 HG3 -0.13 0.23 0.09 -0.04 2.39 2.54 1y19H1 GLN 246 HE21 -0.19 -0.03 -0.03 -0.04 6.97 6.67 1y19H1 GLN 246 HE22 -0.22 0.02 -0.03 -0.04 7.69 7.42 1y19H1 PHE 247 H -0.08 0.61 -0.06 -0.55 8.34 8.26 1y19H1 PHE 247 HA 0.15 0.12 0.98 -0.75 4.62 5.12 1y19H1 PHE 247 HB2 -0.00 0.16 -0.03 -0.04 3.15 3.25 1y19H1 PHE 247 HB3 0.17 -0.09 0.03 -0.04 3.06 3.12 1y19H1 PHE 247 HD2 0.09 0.10 -0.15 -0.04 7.28 7.27 1y19H1 PHE 247 HE2 0.06 -0.06 -0.08 -0.04 7.38 7.26 1y19H1 PHE 247 HZ 0.18 -0.06 -0.06 -0.04 7.32 7.34 1y19H1 GLY 248 H 0.16 0.34 0.02 -0.55 8.43 8.41 1y19H1 GLY 248 HA2 0.15 0.06 0.37 -0.51 4.01 4.08 1y19H1 GLY 248 HA3 0.18 0.03 0.66 -0.51 4.01 4.37 1y19H1 PRO 249 HA 0.15 0.10 0.38 -0.51 4.44 4.56 1y19H1 PRO 249 HB2 0.06 -0.06 -0.03 -0.04 2.28 2.21 1y19H1 PRO 249 HB3 0.05 0.06 0.07 -0.04 2.02 2.16 1y19H1 PRO 249 HG2 0.06 -0.05 0.08 -0.04 2.03 2.07 1y19H1 PRO 249 HG3 0.08 0.08 0.11 -0.04 2.03 2.26 1y19H1 PRO 249 HD2 0.11 0.08 0.18 -0.04 3.68 4.00 1y19H1 PRO 249 HD3 0.11 0.10 0.18 -0.04 3.65 4.00 1y19H1 HIS 250 H -0.03 0.16 0.11 -0.55 8.41 8.10 1y19H1 HIS 250 HA -0.16 0.10 0.44 -0.75 4.63 4.27 1y19H1 HIS 250 HB2 -1.01 0.03 -0.15 -0.04 3.26 2.10 1y19H1 HIS 250 HB3 -0.27 -0.02 0.10 -0.04 3.20 2.97 1y19H1 HIS 250 HD2 -0.16 -0.05 -0.13 -0.04 6.97 6.59 1y19H1 HIS 250 HE1 -1.13 0.09 -0.00 -0.04 7.75 6.66 1y19H1 ASN 251 H -0.07 0.22 0.15 -0.55 8.53 8.28 1y19H1 ASN 251 HA -0.33 0.16 0.90 -0.75 4.76 4.74 1y19H1 ASN 251 HB2 -0.35 0.22 -0.04 -0.04 2.88 2.67 1y19H1 ASN 251 HB3 -0.94 -0.06 0.16 -0.04 2.79 1.90 1y19H1 ASN 251 HD21 -0.17 -0.01 -0.03 -0.04 7.03 6.78 1y19H1 ASN 251 HD22 -0.19 0.12 -0.04 -0.04 7.74 7.59 1y19H1 GLU 252 H -0.31 0.23 0.11 -0.55 8.60 8.09 1y19H1 GLU 252 HA -0.35 0.15 0.31 -0.75 4.29 3.65 1y19H1 GLU 252 HB2 -0.15 -0.03 0.08 -0.04 2.09 1.94 1y19H1 GLU 252 HB3 -0.13 0.03 0.02 -0.04 1.99 1.87 1y19H1 GLU 252 HG2 -0.15 0.01 0.06 -0.04 2.34 2.22 1y19H1 GLU 252 HG3 -0.09 0.02 0.04 -0.04 2.34 2.28 1y19H1 GLN 253 H -0.26 0.04 -0.22 -0.55 8.47 7.49 1y19H1 GLN 253 HA -0.17 0.19 0.57 -0.75 4.36 4.19 1y19H1 GLN 253 HB2 -0.17 -0.03 0.02 -0.04 2.15 1.92 1y19H1 GLN 253 HB3 -0.14 0.05 0.01 -0.04 2.02 1.90 1y19H1 GLN 253 HG2 -0.10 0.04 -0.01 -0.04 2.40 2.29 1y19H1 GLN 253 HG3 -0.12 -0.07 -0.09 -0.04 2.39 2.07 1y19H1 GLN 253 HE21 -0.06 0.00 -0.01 -0.04 6.97 6.86 1y19H1 GLN 253 HE22 -0.07 0.01 -0.01 -0.04 7.69 7.59 1y19H1 LYS 254 H -0.49 0.09 -0.30 -0.55 8.42 7.16 1y19H1 LYS 254 HA -0.30 0.20 0.87 -0.75 4.32 4.34 1y19H1 LYS 254 HB2 -0.37 -0.07 -0.03 -0.04 1.87 1.35 1y19H1 LYS 254 HB3 -0.90 0.03 0.04 -0.04 1.79 0.93 1y19H1 LYS 254 HG2 -0.40 0.02 -0.03 -0.04 1.46 1.01 1y19H1 LYS 254 HG3 -0.21 -0.01 0.06 -0.04 1.46 1.26 1y19H1 LYS 254 HD2 -0.18 -0.05 -0.01 -0.04 1.69 1.41 1y19H1 LYS 254 HD3 -0.22 0.07 -0.02 -0.04 1.68 1.47 1y19H1 LYS 254 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 1y19H1 LYS 254 HE3 -0.04 -0.03 0.01 -0.04 2.99 2.88 1y19H1 HIS 255 H -0.69 0.61 0.04 -0.55 8.41 7.82 1y19H1 HIS 255 HA -1.10 0.16 0.80 -0.75 4.63 3.73 1y19H1 HIS 255 HB2 -0.78 0.01 0.17 -0.04 3.26 2.62 1y19H1 HIS 255 HB3 -0.39 -0.05 0.04 -0.04 3.20 2.75 1y19H1 HIS 255 HD2 -1.33 0.09 -0.25 -0.04 6.97 5.44 1y19H1 HIS 255 HE1 0.07 0.49 -0.05 -0.04 7.75 8.21 1y19H1 LYS 256 H -0.15 0.30 -0.11 -0.55 8.42 7.90 1y19H1 LYS 256 HA -0.13 0.18 0.94 -0.75 4.32 4.56 1y19H1 LYS 256 HB2 -0.01 -0.11 0.08 -0.04 1.87 1.80 1y19H1 LYS 256 HB3 -0.11 0.17 -0.10 -0.04 1.79 1.71 1y19H1 LYS 256 HG2 -0.04 0.03 -0.12 -0.04 1.46 1.29 1y19H1 LYS 256 HG3 0.05 0.11 -0.21 -0.04 1.46 1.37 1y19H1 LYS 256 HD2 -0.01 -0.06 -0.04 -0.04 1.69 1.54 1y19H1 LYS 256 HD3 -0.06 0.05 -0.06 -0.04 1.68 1.57 1y19H1 LYS 256 HE2 -0.01 0.04 -0.04 -0.04 2.99 2.94 1y19H1 LYS 256 HE3 0.02 -0.00 -0.05 -0.04 2.99 2.92 1y19H1 ALA 257 H 0.14 0.13 0.11 -0.55 8.40 8.23 1y19H1 ALA 257 HA 0.34 -0.08 0.32 -0.75 4.34 4.16 1y19H1 ALA 257 HB3 0.12 0.02 0.08 -0.04 1.41 1.59 1y19H1 GLY 258 H 0.15 0.04 0.17 -0.55 8.43 8.24 1y19H1 GLY 258 HA2 0.08 -0.01 0.35 -0.51 4.01 3.92 1y19H1 GLY 258 HA3 0.10 0.16 0.54 -0.51 4.01 4.30 1y19H1 PHE 259 H 0.37 0.24 -0.25 -0.55 8.34 8.15 1y19H1 PHE 259 HA 0.06 0.12 0.49 -0.75 4.62 4.54 1y19H1 PHE 259 HB2 0.11 0.10 0.13 -0.04 3.15 3.46 1y19H1 PHE 259 HB3 0.35 -0.13 -0.02 -0.04 3.06 3.22 1y19H1 PHE 259 HD2 0.11 -0.04 -0.06 -0.04 7.28 7.26 1y19H1 PHE 259 HE2 -0.57 -0.01 -0.03 -0.04 7.38 6.73 1y19H1 PHE 259 HZ -0.69 0.02 -0.03 -0.04 7.32 6.57 1y19H1 LEU 260 H 0.12 -0.06 -0.15 -0.55 8.37 7.73 1y19H1 LEU 260 HA -0.20 0.24 0.80 -0.75 4.35 4.44 1y19H1 LEU 260 HB2 -0.22 -0.12 0.02 -0.04 1.64 1.28 1y19H1 LEU 260 HB3 -0.28 0.01 -0.24 -0.04 1.64 1.09 1y19H1 LEU 260 HG 0.19 -0.02 -0.17 -0.04 1.64 1.60 1y19H1 LEU 260 HD13 -0.60 0.01 -0.12 -0.04 0.93 0.17 1y19H1 LEU 260 HD23 -0.38 0.05 -0.14 -0.04 0.89 0.39 1y19H1 ASP 261 H 0.07 0.27 0.05 -0.55 8.40 8.24 1y19H1 ASP 261 HA 0.04 0.13 0.58 -0.75 4.63 4.62 1y19H1 ASP 261 HB2 0.04 0.13 0.11 -0.04 2.71 2.95 1y19H1 ASP 261 HB3 0.13 0.00 0.22 -0.04 2.70 3.02 1y19H1 LEU 262 H 0.05 0.39 0.04 -0.55 8.37 8.31 1y19H1 LEU 262 HA 0.14 0.03 0.17 -0.75 4.35 3.94 1y19H1 LEU 262 HB2 0.06 0.02 0.07 -0.04 1.64 1.75 1y19H1 LEU 262 HB3 0.08 0.05 0.04 -0.04 1.64 1.77 1y19H1 LEU 262 HG 0.00 0.14 0.08 -0.04 1.64 1.82 1y19H1 LEU 262 HD13 0.03 -0.01 0.10 -0.04 0.93 1.02 1y19H1 LEU 262 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.71 1y19H1 LYS 263 H 0.08 0.02 -0.65 -0.55 8.42 7.31 1y19H1 LYS 263 HA 0.05 0.13 0.47 -0.75 4.32 4.21 1y19H1 LYS 263 HB2 0.03 -0.02 0.02 -0.04 1.87 1.87 1y19H1 LYS 263 HB3 0.01 0.05 0.01 -0.04 1.79 1.83 1y19H1 LYS 263 HG2 0.02 0.03 0.02 -0.04 1.46 1.49 1y19H1 LYS 263 HG3 0.03 -0.08 -0.02 -0.04 1.46 1.35 1y19H1 LYS 263 HD2 0.01 0.03 -0.00 -0.04 1.69 1.69 1y19H1 LYS 263 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 1y19H1 LYS 263 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1y19H1 LYS 263 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1y19H1 ASP 264 H 0.12 0.66 -0.03 -0.55 8.40 8.60 1y19H1 ASP 264 HA -0.10 0.18 0.69 -0.75 4.63 4.65 1y19H1 ASP 264 HB2 -0.03 0.04 0.06 -0.04 2.71 2.74 1y19H1 ASP 264 HB3 -0.31 0.00 0.13 -0.04 2.70 2.49 1y19H1 PHE 265 H 0.18 0.21 -0.45 -0.55 8.34 7.72 1y19H1 PHE 265 HA 0.03 0.22 0.84 -0.75 4.62 4.95 1y19H1 PHE 265 HB2 0.01 -0.08 -0.15 -0.04 3.15 2.89 1y19H1 PHE 265 HB3 0.02 -0.04 0.02 -0.04 3.06 3.01 1y19H1 PHE 265 HD2 0.01 0.02 -0.19 -0.04 7.28 7.08 1y19H1 PHE 265 HE2 -0.05 -0.02 -0.21 -0.04 7.38 7.06 1y19H1 PHE 265 HZ -0.16 0.03 -0.11 -0.04 7.32 7.04 1y19H1 LEU 266 H 0.12 0.32 0.01 -0.55 8.37 8.27 1y19H1 LEU 266 HA 0.16 0.19 0.75 -0.75 4.35 4.69 1y19H1 LEU 266 HB2 0.16 0.04 -0.07 -0.04 1.64 1.73 1y19H1 LEU 266 HB3 0.25 0.03 -0.10 -0.04 1.64 1.77 1y19H1 LEU 266 HG 0.14 -0.03 -0.43 -0.04 1.64 1.27 1y19H1 LEU 266 HD13 0.18 -0.03 -0.16 -0.04 0.93 0.88 1y19H1 LEU 266 HD23 0.15 0.03 -0.15 -0.04 0.89 0.87 1y19H1 PRO 267 HA -0.03 0.37 0.54 -0.51 4.44 4.80 1y19H1 PRO 267 HB2 -0.30 -0.15 -0.02 -0.04 2.28 1.77 1y19H1 PRO 267 HB3 -0.13 0.07 0.08 -0.04 2.02 1.99 1y19H1 PRO 267 HG2 0.02 -0.00 0.06 -0.04 2.03 2.06 1y19H1 PRO 267 HG3 0.00 0.41 0.05 -0.04 2.03 2.45 1y19H1 PRO 267 HD2 0.33 -0.01 0.13 -0.04 3.68 4.09 1y19H1 PRO 267 HD3 0.16 0.17 0.12 -0.04 3.65 4.06 1y19H1 LYS 268 H -0.06 0.27 0.18 -0.55 8.42 8.26 1y19H1 LYS 268 HA -0.01 0.08 0.41 -0.75 4.32 4.05 1y19H1 LYS 268 HB2 -0.06 -0.06 0.15 -0.04 1.87 1.85 1y19H1 LYS 268 HB3 -0.03 -0.01 0.06 -0.04 1.79 1.77 1y19H1 LYS 268 HG2 -0.03 0.02 0.12 -0.04 1.46 1.54 1y19H1 LYS 268 HG3 -0.04 0.09 0.19 -0.04 1.46 1.66 1y19H1 LYS 268 HD2 -0.05 0.01 0.04 -0.04 1.69 1.66 1y19H1 LYS 268 HD3 -0.03 -0.04 0.04 -0.04 1.68 1.61 1y19H1 LYS 268 HE2 -0.04 0.09 0.07 -0.04 2.99 3.07 1y19H1 LYS 268 HE3 -0.03 -0.02 0.04 -0.04 2.99 2.94 1y19H1 GLU 269 H -0.15 0.15 -0.10 -0.55 8.60 7.95 1y19H1 GLU 269 HA -0.06 0.03 0.29 -0.75 4.29 3.81 1y19H1 GLU 269 HB2 -0.13 0.02 0.09 -0.04 2.09 2.03 1y19H1 GLU 269 HB3 -0.17 0.01 0.09 -0.04 1.99 1.88 1y19H1 GLU 269 HG2 -0.62 -0.08 -0.13 -0.04 2.34 1.47 1y19H1 GLU 269 HG3 -1.24 0.01 -0.31 -0.04 2.34 0.77 1y19H1 TYR 270 H 0.00 0.50 -0.80 -0.55 8.29 7.43 1y19H1 TYR 270 HA -0.03 0.18 0.90 -0.75 4.56 4.86 1y19H1 TYR 270 HB2 0.14 0.17 -0.05 -0.04 3.06 3.28 1y19H1 TYR 270 HB3 0.35 -0.10 0.05 -0.04 2.98 3.23 1y19H1 TYR 270 HD2 0.06 0.11 -0.17 -0.04 7.15 7.10 1y19H1 TYR 270 HE2 0.05 0.08 -0.19 -0.04 6.85 6.76 1y19H1 VAL 271 H 0.09 0.67 0.04 -0.55 8.24 8.49 1y19H1 VAL 271 HA 0.11 0.02 0.28 -0.75 4.13 3.78 1y19H1 VAL 271 HB 0.04 -0.03 0.08 -0.04 2.12 2.17 1y19H1 VAL 271 HG13 0.05 -0.04 -0.18 -0.04 0.97 0.76 1y19H1 VAL 271 HG23 0.05 0.14 0.09 -0.04 0.95 1.18 1y19H1 LYS 272 H 0.04 0.22 -0.18 -0.55 8.42 7.94 1y19H1 LYS 272 HA 0.02 0.07 0.63 -0.75 4.32 4.29 1y19H1 LYS 272 HB2 0.00 0.01 0.18 -0.04 1.87 2.02 1y19H1 LYS 272 HB3 0.01 -0.00 0.07 -0.04 1.79 1.83 1y19H1 LYS 272 HG2 0.01 0.01 -0.06 -0.04 1.46 1.38 1y19H1 LYS 272 HG3 -0.01 0.04 -0.08 -0.04 1.46 1.37 1y19H1 LYS 272 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1y19H1 LYS 272 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.65 1y19H1 LYS 272 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.96 1y19H1 LYS 272 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 1y19H1 GLN 273 H 0.05 0.40 -0.68 -0.55 8.47 7.70 1y19H1 GLN 273 HA -0.09 0.23 0.83 -0.75 4.36 4.57 1y19H1 GLN 273 HB2 -0.05 0.08 0.02 -0.04 2.15 2.17 1y19H1 GLN 273 HB3 -0.62 -0.05 0.08 -0.04 2.02 1.39 1y19H1 GLN 273 HG2 -0.04 -0.07 -0.26 -0.04 2.40 1.99 1y19H1 GLN 273 HG3 -0.47 -0.04 0.04 -0.04 2.39 1.88 1y19H1 GLN 273 HE21 -0.09 -0.05 -0.02 -0.04 6.97 6.78 1y19H1 GLN 273 HE22 -0.00 0.23 0.05 -0.04 7.69 7.92 1y19H1 LYS 274 H 0.04 0.19 -0.04 -0.55 8.42 8.07 1y19H1 LYS 274 HA 0.04 -0.03 0.37 -0.75 4.32 3.95 1y19H1 LYS 274 HB2 0.02 0.20 -0.22 -0.04 1.87 1.84 1y19H1 LYS 274 HB3 0.04 -0.06 0.25 -0.04 1.79 1.97 1y19H1 LYS 274 HG2 0.02 0.03 -0.10 -0.04 1.46 1.37 1y19H1 LYS 274 HG3 0.02 0.04 -0.03 -0.04 1.46 1.45 1y19H1 LYS 274 HD2 0.02 0.03 0.03 -0.04 1.69 1.73 1y19H1 LYS 274 HD3 0.03 -0.10 0.08 -0.04 1.68 1.64 1y19H1 LYS 274 HE2 0.02 0.05 0.02 -0.04 2.99 3.04 1y19H1 LYS 274 HE3 0.03 -0.01 0.04 -0.04 2.99 3.01 1y19H1 GLY 275 H 0.13 0.19 -0.10 -0.55 8.43 8.11 1y19H1 GLY 275 HA2 0.12 0.21 0.79 -0.51 4.01 4.61 1y19H1 GLY 275 HA3 0.19 0.12 0.26 -0.51 4.01 4.07 1y19H1 GLU 276 H -0.01 0.15 -0.24 -0.55 8.60 7.96 1y19H1 GLU 276 HA -0.24 0.13 0.39 -0.75 4.29 3.81 1y19H1 GLU 276 HB2 -0.09 0.05 0.10 -0.04 2.09 2.10 1y19H1 GLU 276 HB3 -0.05 0.03 0.03 -0.04 1.99 1.96 1y19H1 GLU 276 HG2 -0.51 0.04 -0.14 -0.04 2.34 1.69 1y19H1 GLU 276 HG3 -0.53 0.05 0.03 -0.04 2.34 1.85 1y19H1 ARG 277 H -0.01 0.17 -0.26 -0.55 8.46 7.80 1y19H1 ARG 277 HA 0.10 0.11 0.43 -0.75 4.34 4.23 1y19H1 ARG 277 HB2 0.02 0.02 0.08 -0.04 1.90 1.98 1y19H1 ARG 277 HB3 0.03 0.06 -0.02 -0.04 1.80 1.83 1y19H1 ARG 277 HG2 0.05 -0.06 0.03 -0.04 1.67 1.64 1y19H1 ARG 277 HG3 0.04 0.08 0.03 -0.04 1.67 1.78 1y19H1 ARG 277 HD2 0.08 0.05 0.01 -0.04 3.22 3.32 1y19H1 ARG 277 HD3 0.15 -0.04 -0.03 -0.04 3.22 3.26 1y19H1 LYS 278 H -0.05 0.11 -0.19 -0.55 8.42 7.73 1y19H1 LYS 278 HA -0.08 0.07 0.36 -0.75 4.32 3.92 1y19H1 LYS 278 HB2 -0.22 0.13 0.10 -0.04 1.87 1.84 1y19H1 LYS 278 HB3 -0.21 0.02 0.01 -0.04 1.79 1.56 1y19H1 LYS 278 HG2 -0.07 0.01 0.02 -0.04 1.46 1.39 1y19H1 LYS 278 HG3 -0.04 -0.04 0.08 -0.04 1.46 1.42 1y19H1 LYS 278 HD2 0.02 0.03 0.00 -0.04 1.69 1.70 1y19H1 LYS 278 HD3 -0.36 0.02 -0.00 -0.04 1.68 1.29 1y19H1 LYS 278 HE2 -0.28 0.02 -0.01 -0.04 2.99 2.68 1y19H1 LYS 278 HE3 -0.12 0.01 -0.01 -0.04 2.99 2.84 1y19H1 ILE 279 H -0.16 0.40 -0.28 -0.55 8.25 7.66 1y19H1 ILE 279 HA -0.14 0.16 0.42 -0.75 4.18 3.87 1y19H1 ILE 279 HB -0.34 0.04 0.08 -0.04 1.89 1.62 1y19H1 ILE 279 HG12 -0.12 0.00 0.03 -0.04 1.49 1.36 1y19H1 ILE 279 HG13 -0.16 0.27 0.04 -0.04 1.21 1.33 1y19H1 ILE 279 HG23 -0.18 -0.01 -0.27 -0.04 0.93 0.43 1y19H1 ILE 279 HD13 -0.08 -0.02 -0.15 -0.04 0.88 0.59 1y19H1 PHE 280 H -0.11 0.52 -0.14 -0.55 8.34 8.06 1y19H1 PHE 280 HA -0.07 0.04 0.44 -0.75 4.62 4.28 1y19H1 PHE 280 HB2 -0.05 0.08 0.17 -0.04 3.15 3.31 1y19H1 PHE 280 HB3 -0.19 -0.01 0.01 -0.04 3.06 2.82 1y19H1 PHE 280 HD2 0.11 -0.04 -0.07 -0.04 7.28 7.24 1y19H1 PHE 280 HE2 0.19 -0.07 -0.28 -0.04 7.38 7.19 1y19H1 PHE 280 HZ 0.32 -0.04 -0.26 -0.04 7.32 7.30 1y19H1 GLN 281 H 0.00 0.37 -0.43 -0.55 8.47 7.86 1y19H1 GLN 281 HA -0.06 0.02 0.42 -0.75 4.36 3.99 1y19H1 GLN 281 HB2 -0.03 0.03 0.07 -0.04 2.15 2.19 1y19H1 GLN 281 HB3 -0.07 0.21 0.15 -0.04 2.02 2.27 1y19H1 GLN 281 HG2 -0.05 -0.04 -0.03 -0.04 2.40 2.24 1y19H1 GLN 281 HG3 -0.06 0.00 -0.15 -0.04 2.39 2.14 1y19H1 GLN 281 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.89 1y19H1 GLN 281 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 1y19H1 ALA 282 H -0.08 0.41 -0.20 -0.55 8.40 7.99 1y19H1 ALA 282 HA -0.13 0.04 0.49 -0.75 4.34 3.99 1y19H1 ALA 282 HB3 -0.22 0.03 0.11 -0.04 1.41 1.29 1y19H1 HIS 283 H 0.05 0.62 -0.02 -0.55 8.41 8.51 1y19H1 HIS 283 HA -0.02 0.09 0.37 -0.75 4.63 4.32 1y19H1 HIS 283 HB2 0.06 0.04 0.13 -0.04 3.26 3.46 1y19H1 HIS 283 HB3 -0.04 0.02 0.18 -0.04 3.20 3.33 1y19H1 HIS 283 HD2 0.10 -0.05 -0.02 -0.04 6.97 6.96 1y19H1 HIS 283 HE1 -0.16 0.01 -0.18 -0.04 7.75 7.37 1y19H1 LYS 284 H -0.15 0.65 -0.18 -0.55 8.42 8.18 1y19H1 LYS 284 HA -0.13 -0.02 0.41 -0.75 4.32 3.83 1y19H1 LYS 284 HB2 -0.37 0.10 0.15 -0.04 1.87 1.71 1y19H1 LYS 284 HB3 -0.11 0.08 0.11 -0.04 1.79 1.83 1y19H1 LYS 284 HG2 -0.03 -0.02 -0.11 -0.04 1.46 1.26 1y19H1 LYS 284 HG3 0.01 -0.03 0.06 -0.04 1.46 1.46 1y19H1 LYS 284 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 1y19H1 LYS 284 HD3 -0.04 0.00 -0.02 -0.04 1.68 1.58 1y19H1 LYS 284 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.90 1y19H1 LYS 284 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1y19H1 ASN 285 H -0.05 0.38 -0.36 -0.55 8.53 7.95 1y19H1 ASN 285 HA -0.02 -0.01 0.42 -0.75 4.76 4.41 1y19H1 ASN 285 HB2 -0.05 0.14 0.11 -0.04 2.88 3.03 1y19H1 ASN 285 HB3 -0.02 -0.09 0.09 -0.04 2.79 2.74 1y19H1 ASN 285 HD21 -0.03 -0.06 0.01 -0.04 7.03 6.91 1y19H1 ASN 285 HD22 -0.03 -0.03 0.02 -0.04 7.74 7.66 1y19H1 CYS 286 H 0.03 0.46 -0.61 -0.55 8.50 7.83 1y19H1 CYS 286 HA 0.09 -0.03 0.38 -0.75 4.58 4.26 1y19H1 CYS 286 HB2 0.17 0.43 0.15 -0.04 2.97 3.68 1y19H1 CYS 286 HB3 0.15 -0.14 -0.02 -0.04 2.97 2.93 1y19H1 GLY 287 H 0.03 0.44 -0.31 -0.55 8.43 8.04 1y19H1 GLY 287 HA2 0.02 0.06 0.33 -0.51 4.01 3.91 1y19H1 GLY 287 HA3 0.03 -0.03 0.45 -0.51 4.01 3.95 1y19H1 GLN 288 H 0.03 0.12 0.18 -0.55 8.47 8.26 1y19H1 GLN 288 HA 0.05 0.19 0.74 -0.75 4.36 4.59 1y19H1 GLN 288 HB2 0.02 -0.03 0.10 -0.04 2.15 2.20 1y19H1 GLN 288 HB3 0.03 -0.01 0.18 -0.04 2.02 2.18 1y19H1 GLN 288 HG2 0.02 -0.05 -0.04 -0.04 2.40 2.28 1y19H1 GLN 288 HG3 0.01 -0.02 0.02 -0.04 2.39 2.37 1y19H1 GLN 288 HE21 0.00 0.02 -0.05 -0.04 6.97 6.90 1y19H1 GLN 288 HE22 0.01 -0.03 -0.08 -0.04 7.69 7.55 1y19H1 MET 289 H 0.07 0.43 -0.33 -0.55 8.47 8.09 1y19H1 MET 289 HA 0.04 -0.11 0.41 -0.75 4.52 4.11 1y19H1 MET 289 HB2 0.08 0.28 0.18 -0.04 2.15 2.65 1y19H1 MET 289 HB3 0.11 0.00 -0.00 -0.04 2.03 2.09 1y19H1 MET 289 HG2 0.06 0.08 -0.14 -0.04 2.63 2.59 1y19H1 MET 289 HG3 0.05 -0.09 0.01 -0.04 2.56 2.49 1y19H1 MET 289 HE3 0.13 0.03 0.01 -0.04 2.10 2.23 1y19H1 SER 290 H 0.03 -0.00 0.21 -0.55 8.46 8.15 1y19H1 SER 290 HA 0.03 0.25 0.54 -0.75 4.49 4.56 1y19H1 SER 290 HB2 0.01 -0.02 0.19 -0.04 3.95 4.09 1y19H1 SER 290 HB3 0.02 0.14 0.18 -0.04 3.93 4.22 1y19H1 GLU 291 H 0.01 0.20 0.18 -0.55 8.60 8.45 1y19H1 GLU 291 HA -0.02 0.18 0.37 -0.75 4.29 4.06 1y19H1 GLU 291 HB2 -0.01 0.18 0.16 -0.04 2.09 2.39 1y19H1 GLU 291 HB3 -0.02 -0.10 0.15 -0.04 1.99 1.97 1y19H1 GLU 291 HG2 -0.10 -0.10 -0.21 -0.04 2.34 1.89 1y19H1 GLU 291 HG3 -0.09 0.08 0.08 -0.04 2.34 2.36 1y19H1 ILE 292 H -0.02 0.11 -0.06 -0.55 8.25 7.73 1y19H1 ILE 292 HA -0.06 0.10 0.37 -0.75 4.18 3.84 1y19H1 ILE 292 HB -0.02 -0.04 0.07 -0.04 1.89 1.87 1y19H1 ILE 292 HG12 -0.02 -0.02 0.07 -0.04 1.49 1.47 1y19H1 ILE 292 HG13 -0.01 0.05 0.04 -0.04 1.21 1.24 1y19H1 ILE 292 HG23 -0.02 0.01 -0.14 -0.04 0.93 0.74 1y19H1 ILE 292 HD13 -0.02 0.01 0.02 -0.04 0.88 0.85 1y19H1 GLU 293 H -0.01 0.07 -0.36 -0.55 8.60 7.75 1y19H1 GLU 293 HA -0.03 0.06 0.44 -0.75 4.29 4.02 1y19H1 GLU 293 HB2 0.00 -0.08 0.10 -0.04 2.09 2.07 1y19H1 GLU 293 HB3 0.01 0.13 0.04 -0.04 1.99 2.13 1y19H1 GLU 293 HG2 -0.01 0.00 -0.01 -0.04 2.34 2.29 1y19H1 GLU 293 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.32 1y19H1 ALA 294 H -0.01 0.60 -0.16 -0.55 8.40 8.28 1y19H1 ALA 294 HA 0.02 0.01 0.35 -0.75 4.34 3.97 1y19H1 ALA 294 HB3 0.05 0.06 0.02 -0.04 1.41 1.50 1y19H1 LYS 295 H -0.13 0.56 -0.28 -0.55 8.42 8.02 1y19H1 LYS 295 HA -0.31 0.03 0.41 -0.75 4.32 3.70 1y19H1 LYS 295 HB2 -0.15 0.08 0.10 -0.04 1.87 1.86 1y19H1 LYS 295 HB3 -0.22 -0.05 -0.02 -0.04 1.79 1.46 1y19H1 LYS 295 HG2 -0.88 -0.03 -0.02 -0.04 1.46 0.50 1y19H1 LYS 295 HG3 -0.29 0.36 0.04 -0.04 1.46 1.53 1y19H1 LYS 295 HD2 -0.15 -0.07 -0.10 -0.04 1.69 1.33 1y19H1 LYS 295 HD3 -0.24 -0.04 -0.09 -0.04 1.68 1.28 1y19H1 LYS 295 HE2 -0.36 0.02 -0.05 -0.04 2.99 2.56 1y19H1 LYS 295 HE3 -0.18 0.01 -0.09 -0.04 2.99 2.69 1y19H1 VAL 296 H -0.07 0.44 -0.18 -0.55 8.24 7.87 1y19H1 VAL 296 HA -0.02 -0.01 0.43 -0.75 4.13 3.78 1y19H1 VAL 296 HB -0.05 0.11 0.20 -0.04 2.12 2.34 1y19H1 VAL 296 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.80 1y19H1 VAL 296 HG23 -0.03 0.15 0.09 -0.04 0.95 1.13 1y19H1 ARG 297 H -0.13 0.61 -0.08 -0.55 8.46 8.31 1y19H1 ARG 297 HA -0.14 -0.01 0.37 -0.75 4.34 3.81 1y19H1 ARG 297 HB2 -0.47 0.14 0.09 -0.04 1.90 1.62 1y19H1 ARG 297 HB3 -0.48 -0.03 -0.02 -0.04 1.80 1.24 1y19H1 ARG 297 HG2 -0.07 -0.04 0.01 -0.04 1.67 1.53 1y19H1 ARG 297 HG3 -0.08 0.04 0.05 -0.04 1.67 1.63 1y19H1 ARG 297 HD2 0.02 0.02 -0.09 -0.04 3.22 3.14 1y19H1 ARG 297 HD3 0.08 0.00 -0.03 -0.04 3.22 3.23 1y19H1 TYR 298 H -0.16 0.42 -0.36 -0.55 8.29 7.64 1y19H1 TYR 298 HA -0.13 0.02 0.39 -0.75 4.56 4.08 1y19H1 TYR 298 HB2 -0.06 0.14 0.12 -0.04 3.06 3.22 1y19H1 TYR 298 HB3 0.09 0.08 0.14 -0.04 2.98 3.25 1y19H1 TYR 298 HD2 0.32 -0.00 -0.19 -0.04 7.15 7.24 1y19H1 TYR 298 HE2 0.08 0.05 -0.25 -0.04 6.85 6.69 1y19H1 VAL 299 H 0.17 0.51 -0.09 -0.55 8.24 8.27 1y19H1 VAL 299 HA 0.19 0.02 0.35 -0.75 4.13 3.94 1y19H1 VAL 299 HB 0.04 0.10 0.12 -0.04 2.12 2.34 1y19H1 VAL 299 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.83 1y19H1 VAL 299 HG23 0.16 0.07 -0.02 -0.04 0.95 1.12 1y19H1 LYS 300 H -0.01 0.55 -0.12 -0.55 8.42 8.28 1y19H1 LYS 300 HA -0.05 0.02 0.39 -0.75 4.32 3.93 1y19H1 LYS 300 HB2 -0.05 0.06 0.10 -0.04 1.87 1.93 1y19H1 LYS 300 HB3 -0.04 -0.02 -0.04 -0.04 1.79 1.65 1y19H1 LYS 300 HG2 -0.03 -0.03 0.00 -0.04 1.46 1.36 1y19H1 LYS 300 HG3 -0.03 0.07 0.02 -0.04 1.46 1.48 1y19H1 LYS 300 HD2 -0.03 -0.02 -0.11 -0.04 1.69 1.49 1y19H1 LYS 300 HD3 -0.03 -0.00 -0.04 -0.04 1.68 1.56 1y19H1 LYS 300 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1y19H1 LYS 300 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1y19H1 LEU 301 H -0.02 0.59 -0.26 -0.55 8.37 8.14 1y19H1 LEU 301 HA 0.00 -0.00 0.42 -0.75 4.35 4.02 1y19H1 LEU 301 HB2 -0.08 0.07 0.12 -0.04 1.64 1.71 1y19H1 LEU 301 HB3 0.09 0.13 0.16 -0.04 1.64 1.98 1y19H1 LEU 301 HG -0.25 -0.02 -0.18 -0.04 1.64 1.14 1y19H1 LEU 301 HD13 -0.07 -0.02 0.00 -0.04 0.93 0.80 1y19H1 LEU 301 HD23 -0.41 -0.02 -0.08 -0.04 0.89 0.34 1y19H1 ALA 302 H 0.17 0.60 -0.09 -0.55 8.40 8.54 1y19H1 ALA 302 HA 0.38 -0.01 0.38 -0.75 4.34 4.34 1y19H1 ALA 302 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 1y19H1 ARG 303 H -0.12 0.51 -0.23 -0.55 8.46 8.07 1y19H1 ARG 303 HA -1.24 0.04 0.52 -0.75 4.34 2.91 1y19H1 ARG 303 HB2 -0.22 0.05 0.09 -0.04 1.90 1.78 1y19H1 ARG 303 HB3 -0.38 -0.05 0.01 -0.04 1.80 1.35 1y19H1 ARG 303 HG2 -1.03 -0.05 -0.02 -0.04 1.67 0.53 1y19H1 ARG 303 HG3 -0.36 0.13 0.03 -0.04 1.67 1.43 1y19H1 ARG 303 HD2 -0.11 -0.03 -0.16 -0.04 3.22 2.88 1y19H1 ARG 303 HD3 -0.16 -0.02 -0.05 -0.04 3.22 2.95 1y19H1 SER 304 H -0.03 0.38 -0.30 -0.55 8.46 7.96 1y19H1 SER 304 HA -0.02 0.05 0.47 -0.75 4.49 4.24 1y19H1 SER 304 HB2 0.00 -0.11 0.12 -0.04 3.95 3.92 1y19H1 SER 304 HB3 -0.02 0.11 0.12 -0.04 3.93 4.10 1y19H1 LEU 305 H 0.12 0.23 -0.61 -0.55 8.37 7.57 1y19H1 LEU 305 HA 0.11 0.04 0.59 -0.75 4.35 4.34 1y19H1 LEU 305 HB2 0.41 0.14 0.04 -0.04 1.64 2.19 1y19H1 LEU 305 HB3 0.27 -0.16 0.07 -0.04 1.64 1.77 1y19H1 LEU 305 HG 0.23 0.36 0.09 -0.04 1.64 2.28 1y19H1 LEU 305 HD13 0.25 -0.02 -0.04 -0.04 0.93 1.08 1y19H1 LEU 305 HD23 0.09 -0.04 -0.06 -0.04 0.89 0.84 1y19H1 LYS 306 H 0.12 0.10 0.17 -0.55 8.42 8.26 1y19H1 LYS 306 HA 0.09 0.15 0.41 -0.75 4.32 4.21 1y19H1 LYS 306 HB2 0.07 0.00 0.13 -0.04 1.87 2.03 1y19H1 LYS 306 HB3 0.10 -0.02 0.05 -0.04 1.79 1.88 1y19H1 LYS 306 HG2 0.05 -0.06 -0.04 -0.04 1.46 1.37 1y19H1 LYS 306 HG3 0.07 0.03 -0.07 -0.04 1.46 1.44 1y19H1 LYS 306 HD2 0.04 0.07 0.03 -0.04 1.69 1.79 1y19H1 LYS 306 HD3 0.03 -0.00 0.00 -0.04 1.68 1.67 1y19H1 LYS 306 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1y19H1 LYS 306 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.87 1y19H1 THR 307 H 0.23 0.01 -0.22 -0.55 8.28 7.75 1y19H1 THR 307 HA 0.31 0.12 0.52 -0.75 4.39 4.58 1y19H1 THR 307 HB 0.39 0.02 0.08 -0.04 4.32 4.77 1y19H1 THR 307 HG23 0.22 -0.03 -0.06 -0.04 1.22 1.31 1y19H1 TYR 308 H 0.21 0.28 -0.59 -0.55 8.29 7.64 1y19H1 TYR 308 HA -0.67 -0.01 0.43 -0.75 4.56 3.55 1y19H1 TYR 308 HB2 0.03 0.17 0.16 -0.04 3.06 3.38 1y19H1 TYR 308 HB3 -0.02 0.16 0.06 -0.04 2.98 3.15 1y19H1 TYR 308 HD2 -0.03 0.05 -0.16 -0.04 7.15 6.97 1y19H1 TYR 308 HE2 0.00 -0.04 -0.08 -0.04 6.85 6.69 1y19H1 GLY 309 H -0.96 0.10 0.13 -0.55 8.43 7.15 1y19H1 GLY 309 HA2 -0.43 -0.03 0.28 -0.51 4.01 3.32 1y19H1 GLY 309 HA3 -0.35 0.01 0.32 -0.51 4.01 3.49 1y19H1 VAL 310 H -0.18 0.31 -0.38 -0.55 8.24 7.45 1y19H1 VAL 310 HA -0.18 0.15 0.89 -0.75 4.13 4.24 1y19H1 VAL 310 HB -0.25 0.07 -0.05 -0.04 2.12 1.85 1y19H1 VAL 310 HG13 -0.69 -0.02 -0.33 -0.04 0.97 -0.12 1y19H1 VAL 310 HG23 -0.08 0.07 -0.28 -0.04 0.95 0.62 1y19H1 SER 311 H -0.14 0.44 0.25 -0.55 8.46 8.46 1y19H1 SER 311 HA -0.15 0.08 0.62 -0.75 4.49 4.29 1y19H1 SER 311 HB2 0.03 -0.00 0.26 -0.04 3.95 4.19 1y19H1 SER 311 HB3 -0.11 -0.01 0.05 -0.04 3.93 3.82 1y19H1 PHE 312 H -0.06 0.22 0.28 -0.55 8.34 8.23 1y19H1 PHE 312 HA 0.04 0.37 1.07 -0.75 4.62 5.34 1y19H1 PHE 312 HB2 -0.09 0.10 0.10 -0.04 3.15 3.23 1y19H1 PHE 312 HB3 -0.02 -0.09 -0.11 -0.04 3.06 2.80 1y19H1 PHE 312 HD2 0.02 0.05 -0.24 -0.04 7.28 7.06 1y19H1 PHE 312 HE2 0.03 0.06 -0.11 -0.04 7.38 7.32 1y19H1 PHE 312 HZ 0.04 -0.03 -0.15 -0.04 7.32 7.14 1y19H1 PHE 313 H 0.38 0.44 0.30 -0.55 8.34 8.91 1y19H1 PHE 313 HA 0.05 0.14 0.86 -0.75 4.62 4.91 1y19H1 PHE 313 HB2 0.02 -0.01 0.07 -0.04 3.15 3.19 1y19H1 PHE 313 HB3 -0.00 -0.05 -0.06 -0.04 3.06 2.91 1y19H1 PHE 313 HD2 -0.04 0.09 -0.09 -0.04 7.28 7.19 1y19H1 PHE 313 HE2 -0.09 -0.01 -0.11 -0.04 7.38 7.13 1y19H1 PHE 313 HZ -0.11 0.01 -0.16 -0.04 7.32 7.02 1y19H1 LEU 314 H 0.12 0.16 0.14 -0.55 8.37 8.25 1y19H1 LEU 314 HA 0.11 0.19 0.84 -0.75 4.35 4.74 1y19H1 LEU 314 HB2 0.04 0.02 0.11 -0.04 1.64 1.77 1y19H1 LEU 314 HB3 0.05 -0.06 0.24 -0.04 1.64 1.84 1y19H1 LEU 314 HG 0.05 0.02 -0.10 -0.04 1.64 1.57 1y19H1 LEU 314 HD13 0.04 0.05 0.02 -0.04 0.93 0.99 1y19H1 LEU 314 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1y19H1 VAL 315 H 0.13 0.62 0.42 -0.55 8.24 8.85 1y19H1 VAL 315 HA 0.08 0.25 0.99 -0.75 4.13 4.69 1y19H1 VAL 315 HB 0.08 -0.13 0.08 -0.04 2.12 2.11 1y19H1 VAL 315 HG13 0.10 -0.01 -0.26 -0.04 0.97 0.76 1y19H1 VAL 315 HG23 0.18 0.02 -0.19 -0.04 0.95 0.92 1y19H1 LYS 316 H 0.05 0.20 0.29 -0.55 8.42 8.40 1y19H1 LYS 316 HA 0.06 0.18 0.83 -0.75 4.32 4.63 1y19H1 LYS 316 HB2 0.03 -0.08 0.10 -0.04 1.87 1.89 1y19H1 LYS 316 HB3 0.04 0.01 -0.15 -0.04 1.79 1.65 1y19H1 LYS 316 HG2 0.04 0.10 -0.24 -0.04 1.46 1.32 1y19H1 LYS 316 HG3 0.04 0.03 -0.32 -0.04 1.46 1.17 1y19H1 LYS 316 HD2 0.03 0.01 -0.07 -0.04 1.69 1.61 1y19H1 LYS 316 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.58 1y19H1 LYS 316 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 1y19H1 LYS 316 HE3 0.03 -0.03 -0.11 -0.04 2.99 2.84 1y19H1 GLU 317 H 0.07 0.78 0.19 -0.55 8.60 9.10 1y19H1 GLU 317 HA 0.03 0.19 1.06 -0.75 4.29 4.82 1y19H1 GLU 317 HB2 0.10 0.06 0.15 -0.04 2.09 2.36 1y19H1 GLU 317 HB3 0.11 0.03 -0.06 -0.04 1.99 2.03 1y19H1 GLU 317 HG2 0.12 0.07 -0.09 -0.04 2.34 2.39 1y19H1 GLU 317 HG3 0.17 -0.05 -0.16 -0.04 2.34 2.25 1y19H1 LYS 318 H 0.03 0.27 0.18 -0.55 8.42 8.34 1y19H1 LYS 318 HA 0.04 0.16 0.79 -0.75 4.32 4.56 1y19H1 LYS 318 HB2 0.02 -0.04 -0.01 -0.04 1.87 1.80 1y19H1 LYS 318 HB3 0.02 -0.02 0.18 -0.04 1.79 1.93 1y19H1 LYS 318 HG2 0.02 -0.06 -0.03 -0.04 1.46 1.35 1y19H1 LYS 318 HG3 0.03 0.05 -0.19 -0.04 1.46 1.31 1y19H1 LYS 318 HD2 0.03 0.09 -0.17 -0.04 1.69 1.59 1y19H1 LYS 318 HD3 0.02 -0.07 -0.12 -0.04 1.68 1.47 1y19H1 LYS 318 HE2 0.02 0.31 0.08 -0.04 2.99 3.36 1y19H1 LYS 318 HE3 0.02 -0.10 0.00 -0.04 2.99 2.87 1y19H1 MET 319 H 0.04 0.26 0.10 -0.55 8.47 8.34 1y19H1 MET 319 HA 0.05 0.16 0.85 -0.75 4.52 4.83 1y19H1 MET 319 HB2 0.06 0.11 0.05 -0.04 2.15 2.32 1y19H1 MET 319 HB3 0.06 -0.15 0.18 -0.04 2.03 2.09 1y19H1 MET 319 HG2 0.10 0.07 -0.15 -0.04 2.63 2.60 1y19H1 MET 319 HG3 0.08 -0.13 -0.59 -0.04 2.56 1.87 1y19H1 MET 319 HE3 0.11 -0.00 -0.02 -0.04 2.10 2.15 1y19H1 LYS 320 H 0.04 0.06 0.14 -0.55 8.42 8.11 1y19H1 LYS 320 HA 0.03 0.21 0.63 -0.75 4.32 4.44 1y19H1 LYS 320 HB2 0.03 0.00 0.13 -0.04 1.87 1.99 1y19H1 LYS 320 HB3 0.03 -0.05 0.14 -0.04 1.79 1.86 1y19H1 LYS 320 HG2 0.02 0.02 0.06 -0.04 1.46 1.52 1y19H1 LYS 320 HG3 0.02 0.03 0.08 -0.04 1.46 1.56 1y19H1 LYS 320 HD2 0.03 0.03 -0.00 -0.04 1.69 1.70 1y19H1 LYS 320 HD3 0.03 -0.01 -0.08 -0.04 1.68 1.58 1y19H1 LYS 320 HE2 0.04 -0.05 0.08 -0.04 2.99 3.02 1y19H1 LYS 320 HE3 0.03 0.02 0.03 -0.04 2.99 3.03 1y19H1 GLY 321 H 0.02 0.14 0.12 -0.55 8.43 8.17 1y19H1 GLY 321 HA2 0.02 0.00 0.40 -0.51 4.01 3.92 1y19H1 GLY 321 HA3 0.02 0.14 0.61 -0.51 4.01 4.27 1y19H1 LYS 322 H 0.02 0.36 -0.76 -0.55 8.42 7.50 1y19H1 LYS 322 HA 0.02 0.07 0.40 -0.75 4.32 4.05 1y19H1 LYS 322 HB2 0.02 -0.24 0.21 -0.04 1.87 1.82 1y19H1 LYS 322 HB3 0.02 0.20 -0.05 -0.04 1.79 1.91 1y19H1 LYS 322 HG2 0.02 0.06 -0.24 -0.04 1.46 1.27 1y19H1 LYS 322 HG3 0.02 0.13 -0.18 -0.04 1.46 1.39 1y19H1 LYS 322 HD2 0.02 -0.10 -0.02 -0.04 1.69 1.55 1y19H1 LYS 322 HD3 0.02 0.02 -0.08 -0.04 1.68 1.59 1y19H1 LYS 322 HE2 0.02 0.16 -0.26 -0.04 2.99 2.88 1y19H1 LYS 322 HE3 0.02 -0.03 -0.12 -0.04 2.99 2.82 1y19H1 ASN 323 H 0.02 0.09 0.17 -0.55 8.53 8.26 1y19H1 ASN 323 HA 0.02 0.24 0.81 -0.75 4.76 5.07 1y19H1 ASN 323 HB2 0.01 0.01 0.11 -0.04 2.88 2.98 1y19H1 ASN 323 HB3 0.01 0.01 0.02 -0.04 2.79 2.78 1y19H1 ASN 323 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 1y19H1 ASN 323 HD22 0.01 0.01 0.00 -0.04 7.74 7.72 1y19H1 LYS 324 H 0.02 -0.05 0.01 -0.55 8.42 7.85 1y19H1 LYS 324 HA 0.02 0.09 0.60 -0.75 4.32 4.28 1y19H1 LYS 324 HB2 0.02 -0.04 0.08 -0.04 1.87 1.88 1y19H1 LYS 324 HB3 0.02 -0.00 0.02 -0.04 1.79 1.78 1y19H1 LYS 324 HG2 0.02 0.21 -0.14 -0.04 1.46 1.51 1y19H1 LYS 324 HG3 0.02 -0.04 0.08 -0.04 1.46 1.48 1y19H1 LYS 324 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.61 1y19H1 LYS 324 HD3 0.02 0.04 -0.00 -0.04 1.68 1.69 1y19H1 LYS 324 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1y19H1 LYS 324 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 1y19H1 LEU 325 H 0.02 0.09 0.15 -0.55 8.37 8.08 1y19H1 LEU 325 HA 0.03 0.24 0.70 -0.75 4.35 4.57 1y19H1 LEU 325 HB2 0.03 -0.03 0.03 -0.04 1.64 1.62 1y19H1 LEU 325 HB3 0.03 -0.05 -0.24 -0.04 1.64 1.34 1y19H1 LEU 325 HG 0.02 0.06 -0.16 -0.04 1.64 1.52 1y19H1 LEU 325 HD13 0.02 -0.02 0.06 -0.04 0.93 0.94 1y19H1 LEU 325 HD23 0.02 -0.00 -0.12 -0.04 0.89 0.75 1y19H1 VAL 326 H 0.05 0.77 0.35 -0.55 8.24 8.85 1y19H1 VAL 326 HA 0.04 0.17 0.78 -0.75 4.13 4.37 1y19H1 VAL 326 HB 0.06 -0.07 0.20 -0.04 2.12 2.27 1y19H1 VAL 326 HG13 0.05 0.03 -0.05 -0.04 0.97 0.96 1y19H1 VAL 326 HG23 0.04 0.02 0.00 -0.04 0.95 0.98 1y19H1 PRO 327 HA 0.06 0.19 0.68 -0.51 4.44 4.86 1y19H1 PRO 327 HB2 0.03 -0.06 0.12 -0.04 2.28 2.33 1y19H1 PRO 327 HB3 0.03 0.08 0.13 -0.04 2.02 2.22 1y19H1 PRO 327 HG2 0.02 0.01 0.11 -0.04 2.03 2.14 1y19H1 PRO 327 HG3 0.03 0.05 0.08 -0.04 2.03 2.14 1y19H1 PRO 327 HD2 0.03 0.03 0.26 -0.04 3.68 3.96 1y19H1 PRO 327 HD3 0.03 0.42 0.39 -0.04 3.65 4.45 1y19H1 ARG 328 H 0.09 0.68 0.34 -0.55 8.46 9.01 1y19H1 ARG 328 HA 0.09 0.07 0.90 -0.75 4.34 4.65 1y19H1 ARG 328 HB2 0.13 0.07 -0.18 -0.04 1.90 1.88 1y19H1 ARG 328 HB3 0.18 -0.07 -0.13 -0.04 1.80 1.74 1y19H1 ARG 328 HG2 0.22 -0.03 -0.09 -0.04 1.67 1.73 1y19H1 ARG 328 HG3 0.16 0.07 0.04 -0.04 1.67 1.91 1y19H1 ARG 328 HD2 0.09 -0.07 -0.20 -0.04 3.22 3.00 1y19H1 ARG 328 HD3 0.09 -0.04 0.13 -0.04 3.22 3.36 1y19H1 LEU 329 H 0.11 0.53 0.24 -0.55 8.37 8.71 1y19H1 LEU 329 HA 0.16 0.20 0.95 -0.75 4.35 4.91 1y19H1 LEU 329 HB2 0.04 0.12 0.02 -0.04 1.64 1.78 1y19H1 LEU 329 HB3 0.06 0.01 -0.12 -0.04 1.64 1.54 1y19H1 LEU 329 HG -0.02 -0.09 -0.18 -0.04 1.64 1.32 1y19H1 LEU 329 HD13 -0.24 0.05 -0.18 -0.04 0.93 0.52 1y19H1 LEU 329 HD23 -0.07 0.02 -0.11 -0.04 0.89 0.69 1y19H1 LEU 330 H 0.31 0.69 0.34 -0.55 8.37 9.17 1y19H1 LEU 330 HA 0.28 0.30 1.05 -0.75 4.35 5.22 1y19H1 LEU 330 HB2 0.27 -0.06 -0.02 -0.04 1.64 1.79 1y19H1 LEU 330 HB3 0.26 -0.04 0.19 -0.04 1.64 2.01 1y19H1 LEU 330 HG 0.16 0.03 -0.22 -0.04 1.64 1.57 1y19H1 LEU 330 HD13 0.39 0.07 -0.02 -0.04 0.93 1.33 1y19H1 LEU 330 HD23 0.15 -0.03 -0.13 -0.04 0.89 0.84 1y19H1 GLY 331 H 0.15 0.48 0.25 -0.55 8.43 8.75 1y19H1 GLY 331 HA2 -0.49 0.40 0.90 -0.51 4.01 4.31 1y19H1 GLY 331 HA3 -0.67 -0.01 0.19 -0.51 4.01 3.01 1y19H1 ILE 332 H -0.14 0.71 0.33 -0.55 8.25 8.60 1y19H1 ILE 332 HA 0.02 0.19 1.16 -0.75 4.18 4.80 1y19H1 ILE 332 HB 0.12 -0.03 0.12 -0.04 1.89 2.05 1y19H1 ILE 332 HG12 0.12 0.08 -0.25 -0.04 1.49 1.41 1y19H1 ILE 332 HG13 -0.08 -0.05 -0.08 -0.04 1.21 0.97 1y19H1 ILE 332 HG23 0.10 0.00 -0.07 -0.04 0.93 0.92 1y19H1 ILE 332 HD13 0.02 0.03 -0.17 -0.04 0.88 0.72 1y19H1 THR 333 H 0.00 0.72 0.41 -0.55 8.28 8.87 1y19H1 THR 333 HA -0.09 0.27 1.01 -0.75 4.39 4.82 1y19H1 THR 333 HB -0.15 0.01 0.18 -0.04 4.32 4.32 1y19H1 THR 333 HG23 -0.09 0.05 -0.19 -0.04 1.22 0.95 1y19H1 LYS 334 H -0.47 0.24 0.18 -0.55 8.42 7.82 1y19H1 LYS 334 HA -1.77 0.11 0.45 -0.75 4.32 2.35 1y19H1 LYS 334 HB2 -0.43 0.06 0.18 -0.04 1.87 1.63 1y19H1 LYS 334 HB3 -0.74 0.01 0.14 -0.04 1.79 1.17 1y19H1 LYS 334 HG2 -0.25 -0.05 0.06 -0.04 1.46 1.18 1y19H1 LYS 334 HG3 -0.20 0.03 -0.22 -0.04 1.46 1.03 1y19H1 LYS 334 HD2 -0.12 0.02 0.01 -0.04 1.69 1.57 1y19H1 LYS 334 HD3 -0.14 0.01 0.03 -0.04 1.68 1.54 1y19H1 LYS 334 HE2 -0.05 0.00 -0.01 -0.04 2.99 2.89 1y19H1 LYS 334 HE3 -0.08 0.01 -0.01 -0.04 2.99 2.87 1y19H1 GLU 335 H -0.20 -0.12 -0.58 -0.55 8.60 7.15 1y19H1 GLU 335 HA -0.07 0.20 0.71 -0.75 4.29 4.38 1y19H1 GLU 335 HB2 -0.04 -0.03 0.14 -0.04 2.09 2.12 1y19H1 GLU 335 HB3 -0.08 0.12 -0.15 -0.04 1.99 1.83 1y19H1 GLU 335 HG2 -0.11 -0.11 -0.09 -0.04 2.34 2.00 1y19H1 GLU 335 HG3 -0.05 0.02 -0.18 -0.04 2.34 2.09 1y19H1 CYS 336 H -0.06 0.17 0.05 -0.55 8.50 8.11 1y19H1 CYS 336 HA 0.05 -0.08 0.58 -0.75 4.58 4.38 1y19H1 CYS 336 HB2 0.03 0.32 0.18 -0.04 2.97 3.46 1y19H1 CYS 336 HB3 -0.01 0.03 -0.40 -0.04 2.97 2.55 1y19H1 VAL 337 H 0.17 0.64 0.29 -0.55 8.24 8.79 1y19H1 VAL 337 HA 0.11 0.30 1.05 -0.75 4.13 4.83 1y19H1 VAL 337 HB 0.47 -0.08 0.04 -0.04 2.12 2.51 1y19H1 VAL 337 HG13 0.35 0.01 -0.13 -0.04 0.97 1.17 1y19H1 VAL 337 HG23 0.14 -0.01 -0.14 -0.04 0.95 0.90 1y19H1 MET 338 H 0.08 0.75 0.36 -0.55 8.47 9.12 1y19H1 MET 338 HA -0.10 0.21 1.20 -0.75 4.52 5.07 1y19H1 MET 338 HB2 -0.00 0.01 -0.04 -0.04 2.15 2.07 1y19H1 MET 338 HB3 -0.02 -0.00 -0.16 -0.04 2.03 1.80 1y19H1 MET 338 HG2 -0.05 0.09 -0.10 -0.04 2.63 2.53 1y19H1 MET 338 HG3 0.07 -0.15 -0.08 -0.04 2.56 2.36 1y19H1 MET 338 HE3 -0.02 0.03 -0.17 -0.04 2.10 1.91 1y19H1 ARG 339 H -0.17 0.74 0.37 -0.55 8.46 8.85 1y19H1 ARG 339 HA 0.12 0.23 0.94 -0.75 4.34 4.87 1y19H1 ARG 339 HB2 -0.22 -0.16 0.30 -0.04 1.90 1.78 1y19H1 ARG 339 HB3 0.00 -0.02 0.02 -0.04 1.80 1.76 1y19H1 ARG 339 HG2 0.01 0.05 -0.11 -0.04 1.67 1.58 1y19H1 ARG 339 HG3 -0.55 0.03 -0.10 -0.04 1.67 1.01 1y19H1 ARG 339 HD2 0.20 -0.01 -0.07 -0.04 3.22 3.31 1y19H1 ARG 339 HD3 -0.08 0.02 -0.09 -0.04 3.22 3.03 1y19H1 VAL 340 H 0.17 0.84 0.32 -0.55 8.24 9.02 1y19H1 VAL 340 HA 0.06 0.21 1.09 -0.75 4.13 4.75 1y19H1 VAL 340 HB 0.15 -0.01 -0.07 -0.04 2.12 2.14 1y19H1 VAL 340 HG13 -0.01 0.06 -0.43 -0.04 0.97 0.55 1y19H1 VAL 340 HG23 0.33 -0.00 -0.37 -0.04 0.95 0.87 1y19H1 ASP 341 H 0.03 0.80 0.19 -0.55 8.40 8.87 1y19H1 ASP 341 HA 0.04 0.07 0.48 -0.75 4.63 4.46 1y19H1 ASP 341 HB2 0.03 0.24 0.19 -0.04 2.71 3.12 1y19H1 ASP 341 HB3 0.03 -0.35 0.15 -0.04 2.70 2.48 1y19H1 GLU 342 H 0.04 0.23 0.27 -0.55 8.60 8.59 1y19H1 GLU 342 HA -0.01 0.12 0.33 -0.75 4.29 3.98 1y19H1 GLU 342 HB2 0.04 0.17 0.05 -0.04 2.09 2.31 1y19H1 GLU 342 HB3 0.02 -0.03 0.03 -0.04 1.99 1.97 1y19H1 GLU 342 HG2 0.01 -0.00 -0.08 -0.04 2.34 2.23 1y19H1 GLU 342 HG3 0.02 -0.00 -0.12 -0.04 2.34 2.20 1y19H1 LYS 343 H 0.03 -0.12 -0.31 -0.55 8.42 7.46 1y19H1 LYS 343 HA 0.06 0.31 0.89 -0.75 4.32 4.83 1y19H1 LYS 343 HB2 0.03 0.04 -0.01 -0.04 1.87 1.89 1y19H1 LYS 343 HB3 0.03 -0.14 0.13 -0.04 1.79 1.77 1y19H1 LYS 343 HG2 0.04 -0.03 -0.20 -0.04 1.46 1.24 1y19H1 LYS 343 HG3 0.05 0.07 -0.00 -0.04 1.46 1.53 1y19H1 LYS 343 HD2 0.01 0.02 -0.01 -0.04 1.69 1.68 1y19H1 LYS 343 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1y19H1 LYS 343 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1y19H1 LYS 343 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1y19H1 THR 344 H 0.04 0.04 0.07 -0.55 8.28 7.88 1y19H1 THR 344 HA 0.06 0.09 0.47 -0.75 4.39 4.25 1y19H1 THR 344 HB 0.03 0.05 0.11 -0.04 4.32 4.47 1y19H1 THR 344 HG23 0.02 0.01 0.06 -0.04 1.22 1.27 1y19H1 LYS 345 H 0.03 0.13 -0.55 -0.55 8.42 7.47 1y19H1 LYS 345 HA -0.01 0.29 0.11 -0.75 4.32 3.96 1y19H1 LYS 345 HB2 0.06 0.04 -0.13 -0.04 1.87 1.80 1y19H1 LYS 345 HB3 0.01 0.04 -0.11 -0.04 1.79 1.69 1y19H1 LYS 345 HG2 0.10 0.12 -0.65 -0.04 1.46 0.98 1y19H1 LYS 345 HG3 0.09 0.01 -0.90 -0.04 1.46 0.62 1y19H1 LYS 345 HD2 -0.11 -0.04 -0.26 -0.04 1.69 1.24 1y19H1 LYS 345 HD3 -0.04 0.14 -0.26 -0.04 1.68 1.48 1y19H1 LYS 345 HE2 -0.05 -0.05 -0.07 -0.04 2.99 2.78 1y19H1 LYS 345 HE3 -0.09 -0.01 -0.06 -0.04 2.99 2.78 1y19H1 GLU 346 H 0.03 -0.12 -0.38 -0.55 8.60 7.58 1y19H1 GLU 346 HA 0.03 0.16 0.57 -0.75 4.29 4.30 1y19H1 GLU 346 HB2 0.02 -0.12 -0.00 -0.04 2.09 1.94 1y19H1 GLU 346 HB3 0.01 0.11 -0.09 -0.04 1.99 1.99 1y19H1 GLU 346 HG2 0.02 0.06 -0.13 -0.04 2.34 2.26 1y19H1 GLU 346 HG3 0.01 -0.01 -0.02 -0.04 2.34 2.28 1y19H1 VAL 347 H 0.02 0.16 0.10 -0.55 8.24 7.98 1y19H1 VAL 347 HA 0.02 0.18 0.65 -0.75 4.13 4.23 1y19H1 VAL 347 HB -0.01 -0.01 0.13 -0.04 2.12 2.18 1y19H1 VAL 347 HG13 -0.06 -0.01 -0.27 -0.04 0.97 0.59 1y19H1 VAL 347 HG23 0.06 0.01 -0.07 -0.04 0.95 0.91 1y19H1 ILE 348 H -0.02 0.47 0.35 -0.55 8.25 8.50 1y19H1 ILE 348 HA -0.04 0.04 0.42 -0.75 4.18 3.85 1y19H1 ILE 348 HB -0.04 -0.02 0.07 -0.04 1.89 1.85 1y19H1 ILE 348 HG12 0.00 -0.01 -0.03 -0.04 1.49 1.41 1y19H1 ILE 348 HG13 0.01 0.04 0.00 -0.04 1.21 1.22 1y19H1 ILE 348 HG23 -0.03 -0.00 -0.12 -0.04 0.93 0.73 1y19H1 ILE 348 HD13 0.04 -0.02 -0.08 -0.04 0.88 0.78 1y19H1 GLN 349 H -0.20 0.25 0.17 -0.55 8.47 8.14 1y19H1 GLN 349 HA -0.30 0.17 0.65 -0.75 4.36 4.13 1y19H1 GLN 349 HB2 -0.30 0.09 -0.16 -0.04 2.15 1.74 1y19H1 GLN 349 HB3 -0.61 -0.08 -0.02 -0.04 2.02 1.27 1y19H1 GLN 349 HG2 -1.79 -0.02 -0.31 -0.04 2.40 0.24 1y19H1 GLN 349 HG3 -0.58 0.03 0.03 -0.04 2.39 1.83 1y19H1 GLN 349 HE21 0.15 0.01 -0.04 -0.04 6.97 7.05 1y19H1 GLN 349 HE22 -0.10 0.03 -0.03 -0.04 7.69 7.55 1y19H1 GLU 350 H -0.43 0.26 0.14 -0.55 8.60 8.02 1y19H1 GLU 350 HA -0.38 0.20 1.13 -0.75 4.29 4.50 1y19H1 GLU 350 HB2 -0.14 -0.02 -0.14 -0.04 2.09 1.76 1y19H1 GLU 350 HB3 -0.15 -0.01 0.04 -0.04 1.99 1.83 1y19H1 GLU 350 HG2 -0.07 -0.01 -0.40 -0.04 2.34 1.82 1y19H1 GLU 350 HG3 -0.06 0.04 -0.12 -0.04 2.34 2.17 1y19H1 TRP 351 H 0.00 0.98 0.40 -0.55 7.97 8.81 1y19H1 TRP 351 HA -0.21 0.18 1.00 -0.75 4.62 4.83 1y19H1 TRP 351 HB2 -0.05 -0.01 0.04 -0.04 3.23 3.17 1y19H1 TRP 351 HB3 -0.22 0.03 -0.07 -0.04 3.23 2.93 1y19H1 TRP 351 HD1 -0.64 0.02 -0.03 -0.04 7.22 6.53 1y19H1 TRP 351 HE1 -0.31 0.03 -0.11 -0.04 10.20 9.77 1y19H1 TRP 351 HE3 -0.01 0.01 -0.22 -0.04 7.59 7.33 1y19H1 TRP 351 HZ2 -0.13 0.05 -0.11 -0.04 7.44 7.21 1y19H1 TRP 351 HZ3 -0.56 -0.01 -0.21 -0.04 7.13 6.32 1y19H1 TRP 351 HH2 -0.96 -0.01 -0.11 -0.04 7.19 6.06 1y19H1 SER 352 H -0.02 0.18 0.18 -0.55 8.46 8.25 1y19H1 SER 352 HA 0.03 0.28 0.86 -0.75 4.49 4.91 1y19H1 SER 352 HB2 0.01 0.08 0.11 -0.04 3.95 4.11 1y19H1 SER 352 HB3 -0.03 -0.02 0.18 -0.04 3.93 4.02 1y19H1 LEU 353 H 0.04 0.45 -0.03 -0.55 8.37 8.28 1y19H1 LEU 353 HA 0.08 0.02 0.22 -0.75 4.35 3.92 1y19H1 LEU 353 HB2 0.03 0.06 -0.07 -0.04 1.64 1.62 1y19H1 LEU 353 HB3 0.04 0.05 -0.05 -0.04 1.64 1.64 1y19H1 LEU 353 HG 0.01 -0.13 -0.71 -0.04 1.64 0.77 1y19H1 LEU 353 HD13 0.01 0.11 -0.29 -0.04 0.93 0.71 1y19H1 LEU 353 HD23 0.05 0.01 -0.16 -0.04 0.89 0.76 1y19H1 THR 354 H 0.03 0.04 -0.51 -0.55 8.28 7.30 1y19H1 THR 354 HA 0.06 0.17 0.47 -0.75 4.39 4.33 1y19H1 THR 354 HB 0.04 0.03 0.09 -0.04 4.32 4.44 1y19H1 THR 354 HG23 0.03 0.01 -0.00 -0.04 1.22 1.21 1y19H1 ASN 355 H 0.03 0.72 -0.24 -0.55 8.53 8.49 1y19H1 ASN 355 HA 0.04 0.16 0.74 -0.75 4.76 4.94 1y19H1 ASN 355 HB2 -0.19 0.05 0.11 -0.04 2.88 2.81 1y19H1 ASN 355 HB3 -0.28 -0.06 0.19 -0.04 2.79 2.60 1y19H1 ASN 355 HD21 0.06 -0.00 -0.02 -0.04 7.03 7.02 1y19H1 ASN 355 HD22 0.04 0.08 0.01 -0.04 7.74 7.83 1y19H1 ILE 356 H 0.10 0.34 -0.38 -0.55 8.25 7.77 1y19H1 ILE 356 HA 0.05 -0.01 0.57 -0.75 4.18 4.03 1y19H1 ILE 356 HB 0.15 0.21 0.09 -0.04 1.89 2.30 1y19H1 ILE 356 HG12 0.09 -0.06 -0.16 -0.04 1.49 1.31 1y19H1 ILE 356 HG13 0.16 -0.01 -0.11 -0.04 1.21 1.21 1y19H1 ILE 356 HG23 0.20 -0.03 -0.26 -0.04 0.93 0.80 1y19H1 ILE 356 HD13 0.05 -0.01 -0.10 -0.04 0.88 0.78 1y19H1 LYS 357 H -0.03 0.60 0.48 -0.55 8.42 8.92 1y19H1 LYS 357 HA 0.02 0.15 0.66 -0.75 4.32 4.40 1y19H1 LYS 357 HB2 0.03 -0.02 -0.12 -0.04 1.87 1.72 1y19H1 LYS 357 HB3 -0.03 -0.00 0.06 -0.04 1.79 1.78 1y19H1 LYS 357 HG2 -0.06 -0.01 -0.24 -0.04 1.46 1.10 1y19H1 LYS 357 HG3 -0.01 0.03 -0.00 -0.04 1.46 1.44 1y19H1 LYS 357 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.60 1y19H1 LYS 357 HD3 0.02 -0.08 -0.06 -0.04 1.68 1.51 1y19H1 LYS 357 HE2 -0.03 -0.01 -0.06 -0.04 2.99 2.84 1y19H1 LYS 357 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.93 1y19H1 ARG 358 H -0.10 0.41 0.34 -0.55 8.46 8.56 1y19H1 ARG 358 HA -0.40 0.18 0.52 -0.75 4.34 3.89 1y19H1 ARG 358 HB2 -0.39 -0.02 0.08 -0.04 1.90 1.52 1y19H1 ARG 358 HB3 -0.26 0.16 -0.08 -0.04 1.80 1.58 1y19H1 ARG 358 HG2 -0.14 -0.06 -0.13 -0.04 1.67 1.29 1y19H1 ARG 358 HG3 -0.26 -0.08 -0.19 -0.04 1.67 1.10 1y19H1 ARG 358 HD2 -0.23 0.01 -0.11 -0.04 3.22 2.86 1y19H1 ARG 358 HD3 -0.15 0.06 -0.09 -0.04 3.22 2.99 1y19H1 TRP 359 H -0.79 0.32 0.19 -0.55 7.97 7.14 1y19H1 TRP 359 HA -0.43 0.14 0.82 -0.75 4.62 4.39 1y19H1 TRP 359 HB2 -0.50 0.06 0.07 -0.04 3.23 2.83 1y19H1 TRP 359 HB3 -0.24 0.02 -0.12 -0.04 3.23 2.85 1y19H1 TRP 359 HD1 -0.01 -0.05 -0.26 -0.04 7.22 6.86 1y19H1 TRP 359 HE1 0.00 -0.00 -0.05 -0.04 10.20 10.11 1y19H1 TRP 359 HE3 -0.09 -0.04 -0.35 -0.04 7.59 7.07 1y19H1 TRP 359 HZ2 -0.01 -0.01 -0.02 -0.04 7.44 7.36 1y19H1 TRP 359 HZ3 -0.02 0.12 -0.17 -0.04 7.13 7.02 1y19H1 TRP 359 HH2 -0.01 0.05 -0.06 -0.04 7.19 7.14 1y19H1 ALA 360 H -0.35 0.46 0.30 -0.55 8.40 8.25 1y19H1 ALA 360 HA -0.14 0.20 0.96 -0.75 4.34 4.60 1y19H1 ALA 360 HB3 -0.21 -0.00 -0.00 -0.04 1.41 1.16 1y19H1 ALA 361 H 0.02 0.24 0.12 -0.55 8.40 8.23 1y19H1 ALA 361 HA 0.14 0.17 1.16 -0.75 4.34 5.06 1y19H1 ALA 361 HB3 0.23 -0.01 -0.10 -0.04 1.41 1.49 1y19H1 SER 362 H 0.05 0.51 0.27 -0.55 8.46 8.75 1y19H1 SER 362 HA 0.01 0.27 0.93 -0.75 4.49 4.94 1y19H1 SER 362 HB2 -0.00 0.08 0.12 -0.04 3.95 4.11 1y19H1 SER 362 HB3 -0.01 0.03 -0.04 -0.04 3.93 3.86 1y19H1 PRO 363 HA 0.02 0.06 0.44 -0.51 4.44 4.45 1y19H1 PRO 363 HB2 0.01 0.06 0.17 -0.04 2.28 2.47 1y19H1 PRO 363 HB3 0.01 0.03 0.15 -0.04 2.02 2.17 1y19H1 PRO 363 HG2 0.00 0.04 -0.01 -0.04 2.03 2.02 1y19H1 PRO 363 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 1y19H1 PRO 363 HD2 0.00 0.07 0.24 -0.04 3.68 3.95 1y19H1 PRO 363 HD3 0.01 0.18 0.21 -0.04 3.65 4.01 1y19H1 LYS 364 H 0.02 -0.19 -0.79 -0.55 8.42 6.90 1y19H1 LYS 364 HA 0.02 0.20 0.87 -0.75 4.32 4.65 1y19H1 LYS 364 HB2 0.01 0.01 -0.16 -0.04 1.87 1.68 1y19H1 LYS 364 HB3 0.01 -0.03 -0.04 -0.04 1.79 1.69 1y19H1 LYS 364 HG2 0.01 -0.03 0.04 -0.04 1.46 1.44 1y19H1 LYS 364 HG3 0.01 0.02 0.10 -0.04 1.46 1.55 1y19H1 LYS 364 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1y19H1 LYS 364 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 1y19H1 LYS 364 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 1y19H1 LYS 364 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 1y19H1 SER 365 H 0.03 0.08 0.18 -0.55 8.46 8.19 1y19H1 SER 365 HA 0.04 0.03 0.88 -0.75 4.49 4.69 1y19H1 SER 365 HB2 -0.00 0.10 0.28 -0.04 3.95 4.28 1y19H1 SER 365 HB3 0.00 0.06 -0.09 -0.04 3.93 3.87 1y19H1 PHE 366 H 0.07 0.49 0.38 -0.55 8.34 8.72 1y19H1 PHE 366 HA -0.04 0.20 0.93 -0.75 4.62 4.95 1y19H1 PHE 366 HB2 -0.07 -0.07 -0.08 -0.04 3.15 2.89 1y19H1 PHE 366 HB3 -0.07 -0.03 0.04 -0.04 3.06 2.96 1y19H1 PHE 366 HD2 -0.03 -0.02 -0.04 -0.04 7.28 7.15 1y19H1 PHE 366 HE2 -0.06 -0.02 -0.14 -0.04 7.38 7.12 1y19H1 PHE 366 HZ -0.30 0.02 -0.16 -0.04 7.32 6.84 1y19H1 THR 367 H -0.67 0.61 0.39 -0.55 8.28 8.05 1y19H1 THR 367 HA -0.27 0.37 1.13 -0.75 4.39 4.87 1y19H1 THR 367 HB -0.36 -0.06 0.08 -0.04 4.32 3.94 1y19H1 THR 367 HG23 -0.31 -0.00 -0.15 -0.04 1.22 0.71 1y19H1 LEU 368 H -0.23 0.30 0.23 -0.55 8.37 8.12 1y19H1 LEU 368 HA -0.40 0.22 1.10 -0.75 4.35 4.52 1y19H1 LEU 368 HB2 -0.28 0.01 0.12 -0.04 1.64 1.45 1y19H1 LEU 368 HB3 -1.00 0.03 -0.08 -0.04 1.64 0.54 1y19H1 LEU 368 HG -0.01 -0.04 -0.29 -0.04 1.64 1.26 1y19H1 LEU 368 HD13 0.24 0.01 -0.12 -0.04 0.93 1.02 1y19H1 LEU 368 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.79 1y19H1 ASP 369 H -0.39 0.78 0.32 -0.55 8.40 8.55 1y19H1 ASP 369 HA -0.02 0.15 0.96 -0.75 4.63 4.97 1y19H1 ASP 369 HB2 -0.49 -0.00 -0.08 -0.04 2.71 2.10 1y19H1 ASP 369 HB3 -0.22 0.01 0.16 -0.04 2.70 2.62 1y19H1 PHE 370 H -0.04 0.30 0.09 -0.55 8.34 8.13 1y19H1 PHE 370 HA -0.04 0.22 0.89 -0.75 4.62 4.95 1y19H1 PHE 370 HB2 0.04 0.00 0.01 -0.04 3.15 3.16 1y19H1 PHE 370 HB3 -0.06 0.08 0.17 -0.04 3.06 3.21 1y19H1 PHE 370 HD2 -0.22 0.11 -0.21 -0.04 7.28 6.92 1y19H1 PHE 370 HE2 -0.64 0.02 -0.18 -0.04 7.38 6.53 1y19H1 PHE 370 HZ -1.80 -0.00 -0.14 -0.04 7.32 5.33 1y19H1 GLY 371 H 0.12 -0.04 -0.27 -0.55 8.43 7.69 1y19H1 GLY 371 HA2 0.09 -0.00 0.30 -0.51 4.01 3.88 1y19H1 GLY 371 HA3 0.08 0.03 0.30 -0.51 4.01 3.91 1y19H1 ASP 372 H 0.11 0.16 0.29 -0.55 8.40 8.41 1y19H1 ASP 372 HA 0.08 0.09 0.55 -0.75 4.63 4.59 1y19H1 ASP 372 HB2 0.10 0.02 0.16 -0.04 2.71 2.95 1y19H1 ASP 372 HB3 0.08 0.02 0.01 -0.04 2.70 2.77 1y19H1 TYR 373 H 0.28 0.35 0.01 -0.55 8.29 8.38 1y19H1 TYR 373 HA 0.06 -0.01 0.38 -0.75 4.56 4.24 1y19H1 TYR 373 HB2 0.12 0.12 0.21 -0.04 3.06 3.46 1y19H1 TYR 373 HB3 0.09 -0.13 0.10 -0.04 2.98 3.01 1y19H1 TYR 373 HD2 0.04 -0.00 -0.01 -0.04 7.15 7.14 1y19H1 TYR 373 HE2 0.11 -0.00 0.01 -0.04 6.85 6.92 1y19H1 GLN 374 H 0.28 0.08 -0.13 -0.55 8.47 8.16 1y19H1 GLN 374 HA 0.02 0.18 0.86 -0.75 4.36 4.67 1y19H1 GLN 374 HB2 0.11 -0.03 0.13 -0.04 2.15 2.33 1y19H1 GLN 374 HB3 0.13 -0.05 -0.09 -0.04 2.02 1.97 1y19H1 GLN 374 HG2 0.31 -0.19 -0.06 -0.04 2.40 2.42 1y19H1 GLN 374 HG3 0.22 0.33 -0.35 -0.04 2.39 2.56 1y19H1 GLN 374 HE21 0.36 -0.08 -0.12 -0.04 6.97 7.09 1y19H1 GLN 374 HE22 0.46 -0.01 -0.12 -0.04 7.69 7.98 1y19H1 ASP 375 H 0.05 0.07 0.17 -0.55 8.40 8.14 1y19H1 ASP 375 HA 0.00 0.12 0.69 -0.75 4.63 4.70 1y19H1 ASP 375 HB2 0.02 -0.02 0.11 -0.04 2.71 2.78 1y19H1 ASP 375 HB3 -0.01 -0.05 0.07 -0.04 2.70 2.67 1y19H1 GLY 376 H -0.12 0.05 0.13 -0.55 8.43 7.94 1y19H1 GLY 376 HA2 -0.27 -0.07 0.40 -0.51 4.01 3.56 1y19H1 GLY 376 HA3 -0.03 0.09 0.40 -0.51 4.01 3.96 1y19H1 TYR 377 H -0.11 0.01 0.10 -0.55 8.29 7.74 1y19H1 TYR 377 HA 0.04 0.18 0.71 -0.75 4.56 4.74 1y19H1 TYR 377 HB2 -0.02 -0.03 0.08 -0.04 3.06 3.04 1y19H1 TYR 377 HB3 -0.10 -0.03 0.17 -0.04 2.98 2.98 1y19H1 TYR 377 HD2 -0.07 0.01 0.02 -0.04 7.15 7.07 1y19H1 TYR 377 HE2 -0.05 0.00 -0.04 -0.04 6.85 6.72 1y19H1 TYR 378 H 0.15 0.13 0.13 -0.55 8.29 8.15 1y19H1 TYR 378 HA 0.17 0.16 0.66 -0.75 4.56 4.79 1y19H1 TYR 378 HB2 0.15 0.12 -0.09 -0.04 3.06 3.21 1y19H1 TYR 378 HB3 -0.07 -0.08 0.16 -0.04 2.98 2.95 1y19H1 TYR 378 HD2 0.23 0.00 -0.03 -0.04 7.15 7.32 1y19H1 TYR 378 HE2 0.30 -0.01 -0.13 -0.04 6.85 6.97 1y19H1 SER 379 H -0.06 0.21 0.12 -0.55 8.46 8.19 1y19H1 SER 379 HA -0.18 0.35 1.18 -0.75 4.49 5.08 1y19H1 SER 379 HB2 -0.02 -0.10 0.04 -0.04 3.95 3.83 1y19H1 SER 379 HB3 -0.03 0.03 0.10 -0.04 3.93 3.99 1y19H1 VAL 380 H -0.09 0.46 0.43 -0.55 8.24 8.50 1y19H1 VAL 380 HA -0.07 0.28 1.02 -0.75 4.13 4.61 1y19H1 VAL 380 HB 0.01 -0.10 0.07 -0.04 2.12 2.06 1y19H1 VAL 380 HG13 -0.28 -0.00 -0.31 -0.04 0.97 0.34 1y19H1 VAL 380 HG23 0.05 0.01 -0.08 -0.04 0.95 0.90 1y19H1 GLN 381 H 0.01 0.50 0.39 -0.55 8.47 8.82 1y19H1 GLN 381 HA 0.02 0.26 1.08 -0.75 4.36 4.96 1y19H1 GLN 381 HB2 0.01 -0.01 0.10 -0.04 2.15 2.22 1y19H1 GLN 381 HB3 0.02 -0.07 0.21 -0.04 2.02 2.14 1y19H1 GLN 381 HG2 0.02 -0.03 -0.15 -0.04 2.40 2.21 1y19H1 GLN 381 HG3 0.01 0.13 0.12 -0.04 2.39 2.62 1y19H1 GLN 381 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.92 1y19H1 GLN 381 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 1y19H1 THR 382 H 0.03 0.56 0.07 -0.55 8.28 8.39 1y19H1 THR 382 HA 0.03 0.17 0.55 -0.75 4.39 4.38 1y19H1 THR 382 HB 0.04 0.20 -0.10 -0.04 4.32 4.41 1y19H1 THR 382 HG23 0.01 -0.00 -0.34 -0.04 1.22 0.85 1y19H1 THR 383 H 0.03 0.24 0.14 -0.55 8.28 8.14 1y19H1 THR 383 HA 0.02 0.35 0.69 -0.75 4.39 4.69 1y19H1 THR 383 HB 0.02 0.05 0.21 -0.04 4.32 4.55 1y19H1 THR 383 HG23 0.02 0.02 0.03 -0.04 1.22 1.24 1y19H1 GLU 384 H 0.01 0.04 -0.27 -0.55 8.60 7.83 1y19H1 GLU 384 HA -0.00 0.24 0.86 -0.75 4.29 4.63 1y19H1 GLU 384 HB2 0.02 0.05 -0.01 -0.04 2.09 2.11 1y19H1 GLU 384 HB3 0.04 -0.04 0.15 -0.04 1.99 2.10 1y19H1 GLU 384 HG2 0.08 0.08 -0.04 -0.04 2.34 2.42 1y19H1 GLU 384 HG3 0.07 -0.11 -0.16 -0.04 2.34 2.10 1y19H1 GLY 385 H -0.01 0.30 -0.40 -0.55 8.43 7.78 1y19H1 GLY 385 HA2 -0.13 0.01 0.24 -0.51 4.01 3.61 1y19H1 GLY 385 HA3 0.08 0.34 0.26 -0.51 4.01 4.18 1y19H1 GLU 386 H -0.02 0.11 -0.52 -0.55 8.60 7.63 1y19H1 GLU 386 HA 0.02 0.10 0.39 -0.75 4.29 4.04 1y19H1 GLU 386 HB2 0.01 0.03 -0.03 -0.04 2.09 2.06 1y19H1 GLU 386 HB3 -0.01 -0.01 0.00 -0.04 1.99 1.93 1y19H1 GLU 386 HG2 0.00 0.03 -0.06 -0.04 2.34 2.28 1y19H1 GLU 386 HG3 -0.01 0.00 -0.22 -0.04 2.34 2.08 1y19H1 GLN 387 H -0.08 0.13 -0.11 -0.55 8.47 7.87 1y19H1 GLN 387 HA -0.06 0.07 0.40 -0.75 4.36 4.01 1y19H1 GLN 387 HB2 -0.04 0.05 0.14 -0.04 2.15 2.26 1y19H1 GLN 387 HB3 0.10 0.04 -0.01 -0.04 2.02 2.11 1y19H1 GLN 387 HG2 0.08 0.05 0.04 -0.04 2.40 2.53 1y19H1 GLN 387 HG3 0.02 0.02 0.03 -0.04 2.39 2.42 1y19H1 GLN 387 HE21 0.02 0.13 0.12 -0.04 6.97 7.20 1y19H1 GLN 387 HE22 0.05 0.03 0.05 -0.04 7.69 7.78 1y19H1 ILE 388 H -0.49 0.52 -0.14 -0.55 8.25 7.59 1y19H1 ILE 388 HA -0.83 0.06 0.28 -0.75 4.18 2.94 1y19H1 ILE 388 HB -1.14 0.05 -0.01 -0.04 1.89 0.75 1y19H1 ILE 388 HG12 -2.13 0.04 -0.09 -0.04 1.49 -0.73 1y19H1 ILE 388 HG13 -0.90 0.14 -0.07 -0.04 1.21 0.34 1y19H1 ILE 388 HG23 -1.07 0.00 -0.19 -0.04 0.93 -0.37 1y19H1 ILE 388 HD13 -0.49 -0.02 -0.21 -0.04 0.88 0.12 1y19H1 ALA 389 H -0.33 0.50 -0.26 -0.55 8.40 7.76 1y19H1 ALA 389 HA -0.21 -0.01 0.33 -0.75 4.34 3.70 1y19H1 ALA 389 HB3 0.28 0.02 0.07 -0.04 1.41 1.74 1y19H1 GLN 390 H -0.11 0.57 -0.16 -0.55 8.47 8.22 1y19H1 GLN 390 HA -0.05 -0.00 0.40 -0.75 4.36 3.95 1y19H1 GLN 390 HB2 -0.03 0.01 0.11 -0.04 2.15 2.19 1y19H1 GLN 390 HB3 -0.08 0.11 0.13 -0.04 2.02 2.13 1y19H1 GLN 390 HG2 -0.08 0.00 -0.16 -0.04 2.40 2.12 1y19H1 GLN 390 HG3 -0.03 -0.04 0.05 -0.04 2.39 2.33 1y19H1 GLN 390 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1y19H1 GLN 390 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.63 1y19H1 LEU 391 H -0.23 0.52 -0.24 -0.55 8.37 7.87 1y19H1 LEU 391 HA -0.31 0.00 0.40 -0.75 4.35 3.69 1y19H1 LEU 391 HB2 -0.15 0.08 0.10 -0.04 1.64 1.62 1y19H1 LEU 391 HB3 -0.24 0.07 0.13 -0.04 1.64 1.57 1y19H1 LEU 391 HG -0.38 -0.02 -0.15 -0.04 1.64 1.05 1y19H1 LEU 391 HD13 -0.20 -0.01 -0.00 -0.04 0.93 0.68 1y19H1 LEU 391 HD23 0.14 -0.00 -0.03 -0.04 0.89 0.95 1y19H1 ILE 392 H -0.34 0.52 -0.06 -0.55 8.25 7.82 1y19H1 ILE 392 HA -0.16 0.01 0.32 -0.75 4.18 3.60 1y19H1 ILE 392 HB -0.72 0.11 0.10 -0.04 1.89 1.34 1y19H1 ILE 392 HG12 -0.13 -0.04 -0.02 -0.04 1.49 1.26 1y19H1 ILE 392 HG13 -0.29 0.15 0.05 -0.04 1.21 1.08 1y19H1 ILE 392 HG23 -0.62 -0.02 -0.18 -0.04 0.93 0.07 1y19H1 ILE 392 HD13 -0.07 -0.03 -0.12 -0.04 0.88 0.63 1y19H1 ALA 393 H -0.38 0.57 -0.19 -0.55 8.40 7.86 1y19H1 ALA 393 HA -0.11 -0.00 0.36 -0.75 4.34 3.84 1y19H1 ALA 393 HB3 0.10 0.02 0.07 -0.04 1.41 1.56 1y19H1 GLY 394 H -0.15 0.57 -0.14 -0.55 8.43 8.17 1y19H1 GLY 394 HA2 -0.02 -0.02 0.40 -0.51 4.01 3.85 1y19H1 GLY 394 HA3 -0.13 0.06 0.33 -0.51 4.01 3.77 1y19H1 TYR 395 H -0.17 0.53 -0.06 -0.55 8.29 8.04 1y19H1 TYR 395 HA -0.03 -0.02 0.42 -0.75 4.56 4.18 1y19H1 TYR 395 HB2 -0.08 0.09 0.13 -0.04 3.06 3.15 1y19H1 TYR 395 HB3 -0.04 0.03 -0.00 -0.04 2.98 2.92 1y19H1 TYR 395 HD2 -0.05 0.02 -0.09 -0.04 7.15 6.99 1y19H1 TYR 395 HE2 -0.04 0.01 -0.21 -0.04 6.85 6.57 1y19H1 ILE 396 H 0.04 0.62 -0.13 -0.55 8.25 8.23 1y19H1 ILE 396 HA 0.07 -0.01 0.40 -0.75 4.18 3.87 1y19H1 ILE 396 HB 0.06 0.12 0.11 -0.04 1.89 2.14 1y19H1 ILE 396 HG12 0.06 -0.06 -0.03 -0.04 1.49 1.42 1y19H1 ILE 396 HG13 -0.03 0.07 0.03 -0.04 1.21 1.25 1y19H1 ILE 396 HG23 0.15 -0.02 -0.14 -0.04 0.93 0.88 1y19H1 ILE 396 HD13 0.05 -0.02 -0.07 -0.04 0.88 0.80 1y19H1 ASP 397 H 0.06 0.50 -0.22 -0.55 8.40 8.19 1y19H1 ASP 397 HA 0.06 -0.02 0.43 -0.75 4.63 4.34 1y19H1 ASP 397 HB2 0.04 0.21 0.21 -0.04 2.71 3.13 1y19H1 ASP 397 HB3 0.04 -0.08 -0.00 -0.04 2.70 2.62 1y19H1 ILE 398 H 0.07 0.41 -0.17 -0.55 8.25 8.00 1y19H1 ILE 398 HA 0.04 0.01 0.44 -0.75 4.18 3.91 1y19H1 ILE 398 HB 0.07 0.17 0.15 -0.04 1.89 2.25 1y19H1 ILE 398 HG12 0.04 -0.06 0.02 -0.04 1.49 1.45 1y19H1 ILE 398 HG13 0.06 0.15 0.08 -0.04 1.21 1.46 1y19H1 ILE 398 HG23 0.03 -0.02 -0.06 -0.04 0.93 0.84 1y19H1 ILE 398 HD13 0.09 -0.03 -0.01 -0.04 0.88 0.89 1y19H1 ILE 399 H 0.05 0.30 -0.22 -0.55 8.25 7.82 1y19H1 ILE 399 HA 0.02 0.01 0.40 -0.75 4.18 3.86 1y19H1 ILE 399 HB 0.04 0.10 0.13 -0.04 1.89 2.12 1y19H1 ILE 399 HG12 0.00 -0.04 0.07 -0.04 1.49 1.49 1y19H1 ILE 399 HG13 0.04 0.30 0.14 -0.04 1.21 1.65 1y19H1 ILE 399 HG23 0.02 -0.03 -0.10 -0.04 0.93 0.78 1y19H1 ILE 399 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 1y19H1 LEU 400 H 0.04 0.29 -0.19 -0.55 8.37 7.97 1y19H1 LEU 400 HA 0.03 0.03 0.24 -0.75 4.35 3.90 1y19H1 LEU 400 HB2 0.04 0.05 0.09 -0.04 1.64 1.77 1y19H1 LEU 400 HB3 0.03 0.06 0.07 -0.04 1.64 1.76 1y19H1 LEU 400 HG 0.03 -0.02 0.03 -0.04 1.64 1.64 1y19H1 LEU 400 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 1y19H1 LEU 400 HD23 0.03 -0.00 0.01 -0.04 0.89 0.89