============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 5 0.840 -69.420 19.689 35.739 -99.200 -91.000 HIS 9 0.900 -53.460 26.730 34.155 -99.200 -91.000 TYR 33 0.840 -61.192 27.397 30.600 -99.200 -91.000 TYR 35 0.840 -64.436 37.371 32.850 -99.200 -91.000 PHE 40 1.000 -69.728 23.534 30.504 -99.200 -91.000 TRP 52 1.040 -63.110 21.048 46.471 -99.200 -91.000 TRP6 52 1.020 -62.521 18.826 47.019 -99.200 -91.000 HIS 55 0.900 -52.646 27.930 49.096 -99.200 -91.000 TYR 70 0.840 -61.223 31.136 45.060 -99.200 -91.000 TRP 73 1.040 -58.949 21.496 48.543 -99.200 -91.000 TRP6 73 1.020 -59.074 19.471 49.754 -99.200 -91.000 TYR 89 0.840 -39.632 22.774 22.766 -99.200 -91.000 HIS 95 0.900 -28.963 25.903 29.729 -99.200 -91.000 TYR 96 0.840 -30.674 21.069 34.500 -99.200 -91.000 PHE 100 1.000 -36.210 16.079 26.810 -99.200 -91.000 TYR 108 0.840 -46.300 6.422 38.668 -99.200 -91.000 TYR 110 0.840 -37.062 13.145 35.280 -99.200 -91.000 TYR 112 0.840 -39.155 17.694 35.611 -99.200 -91.000 TYR 118 0.840 -47.073 12.637 35.605 -99.200 -91.000 HIS 143 0.900 -52.023 23.817 38.780 -99.200 -91.000 TYR 153 0.840 -59.000 6.974 42.917 -99.200 -91.000 PHE 154 1.000 -62.005 10.371 40.784 -99.200 -91.000 TYR 164 0.840 -46.621 8.719 27.682 -99.200 -91.000 HIS 170 0.900 -58.342 28.018 26.852 -99.200 -91.000 TYR 180 0.840 -69.253 1.857 33.130 -99.200 -91.000 TYR 188 0.840 -61.581 23.543 22.332 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c81A1 MET 250 HA -0.04 -0.02 0.24 -0.75 4.52 3.94 1c81A1 MET 250 HB2 -0.03 -0.06 0.05 -0.04 2.15 2.08 1c81A1 MET 250 HB3 -0.02 -0.04 0.03 -0.04 2.03 1.96 1c81A1 MET 250 HG2 -0.05 0.04 -0.00 -0.04 2.63 2.58 1c81A1 MET 250 HG3 -0.03 -0.06 -0.05 -0.04 2.56 2.38 1c81A1 MET 250 HE3 -0.01 -0.02 -0.12 -0.04 2.10 1.91 1c81A1 ARG 251 H -0.06 0.26 0.20 -0.55 8.46 8.30 1c81A1 ARG 251 HA -0.03 0.09 0.75 -0.75 4.34 4.40 1c81A1 ARG 251 HB2 -0.04 0.01 0.02 -0.04 1.90 1.85 1c81A1 ARG 251 HB3 -0.04 -0.01 -0.12 -0.04 1.80 1.59 1c81A1 ARG 251 HG2 -0.07 -0.09 0.05 -0.04 1.67 1.51 1c81A1 ARG 251 HG3 -0.10 0.04 -0.27 -0.04 1.67 1.30 1c81A1 ARG 251 HD2 -0.05 0.15 0.20 -0.04 3.22 3.48 1c81A1 ARG 251 HD3 -0.04 -0.11 0.00 -0.04 3.22 3.04 1c81A1 SER 252 H -0.03 0.12 0.18 -0.55 8.46 8.19 1c81A1 SER 252 HA -0.17 0.42 1.11 -0.75 4.49 5.10 1c81A1 SER 252 HB2 0.10 -0.08 0.02 -0.04 3.95 3.95 1c81A1 SER 252 HB3 -0.46 -0.05 -0.06 -0.04 3.93 3.32 1c81A1 ILE 253 H -0.28 0.63 0.29 -0.55 8.25 8.34 1c81A1 ILE 253 HA -0.14 0.20 1.01 -0.75 4.18 4.49 1c81A1 ILE 253 HB -0.33 -0.04 0.23 -0.04 1.89 1.70 1c81A1 ILE 253 HG12 -0.26 0.04 -0.32 -0.04 1.49 0.91 1c81A1 ILE 253 HG13 -0.44 -0.04 -0.06 -0.04 1.21 0.63 1c81A1 ILE 253 HG23 -0.29 -0.04 -0.11 -0.04 0.93 0.45 1c81A1 ILE 253 HD13 -0.26 0.03 0.08 -0.04 0.88 0.69 1c81A1 TYR 254 H 0.22 0.58 0.26 -0.55 8.29 8.80 1c81A1 TYR 254 HA -0.02 0.19 0.85 -0.75 4.56 4.83 1c81A1 TYR 254 HB2 -0.02 -0.05 0.22 -0.04 3.06 3.16 1c81A1 TYR 254 HB3 0.03 -0.03 -0.05 -0.04 2.98 2.90 1c81A1 TYR 254 HD2 0.07 0.04 -0.14 -0.04 7.15 7.08 1c81A1 TYR 254 HE2 0.09 0.02 -0.10 -0.04 6.85 6.81 1c81A1 LEU 255 H -0.02 0.74 0.38 -0.55 8.37 8.93 1c81A1 LEU 255 HA 0.02 0.16 0.94 -0.75 4.35 4.71 1c81A1 LEU 255 HB2 0.00 0.07 0.27 -0.04 1.64 1.94 1c81A1 LEU 255 HB3 0.04 -0.05 0.06 -0.04 1.64 1.64 1c81A1 LEU 255 HG -0.04 0.07 -0.08 -0.04 1.64 1.55 1c81A1 LEU 255 HD13 0.13 -0.01 -0.06 -0.04 0.93 0.95 1c81A1 LEU 255 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.86 1c81A1 CYS 256 H 0.05 0.61 0.30 -0.55 8.50 8.91 1c81A1 CYS 256 HA 0.04 0.26 0.83 -0.75 4.58 4.96 1c81A1 CYS 256 HB2 0.12 0.05 -0.01 -0.04 2.97 3.09 1c81A1 CYS 256 HB3 0.10 -0.05 -0.28 -0.04 2.97 2.70 1c81A1 ARG 257 H -0.01 0.23 0.12 -0.55 8.46 8.25 1c81A1 ARG 257 HA -0.01 0.04 0.60 -0.75 4.34 4.22 1c81A1 ARG 257 HB2 -0.03 0.03 -0.13 -0.04 1.90 1.73 1c81A1 ARG 257 HB3 -0.13 0.04 0.08 -0.04 1.80 1.76 1c81A1 ARG 257 HG2 -0.47 0.08 -0.04 -0.04 1.67 1.20 1c81A1 ARG 257 HG3 -0.11 -0.07 0.13 -0.04 1.67 1.57 1c81A1 ARG 257 HD2 0.09 -0.16 0.05 -0.04 3.22 3.16 1c81A1 ARG 257 HD3 0.06 -0.12 -0.27 -0.04 3.22 2.85 1c81A1 HIS 258 H 0.04 0.38 0.13 -0.55 8.41 8.42 1c81A1 HIS 258 HA 0.04 0.08 0.40 -0.75 4.63 4.40 1c81A1 HIS 258 HB2 -0.01 0.11 -0.29 -0.04 3.26 3.03 1c81A1 HIS 258 HB3 -0.13 0.03 -0.08 -0.04 3.20 2.98 1c81A1 HIS 258 HD2 -0.09 0.16 0.23 -0.04 6.97 7.23 1c81A1 HIS 258 HE1 0.04 -0.21 -0.05 -0.04 7.75 7.48 1c81A1 GLY 259 H 0.19 0.15 0.11 -0.55 8.43 8.33 1c81A1 GLY 259 HA2 0.04 0.05 0.42 -0.51 4.01 4.01 1c81A1 GLY 259 HA3 0.22 0.13 0.34 -0.51 4.01 4.19 1c81A1 GLU 260 H 0.29 0.14 0.17 -0.55 8.60 8.65 1c81A1 GLU 260 HA 0.05 0.03 0.41 -0.75 4.29 4.02 1c81A1 GLU 260 HB2 -0.01 0.10 0.11 -0.04 2.09 2.25 1c81A1 GLU 260 HB3 0.19 -0.11 0.03 -0.04 1.99 2.06 1c81A1 GLU 260 HG2 0.06 -0.01 -0.25 -0.04 2.34 2.10 1c81A1 GLU 260 HG3 0.01 0.02 -0.01 -0.04 2.34 2.32 1c81A1 SER 261 H 0.19 0.09 0.21 -0.55 8.46 8.40 1c81A1 SER 261 HA 0.10 0.21 0.93 -0.75 4.49 4.98 1c81A1 SER 261 HB2 0.04 -0.04 0.03 -0.04 3.95 3.93 1c81A1 SER 261 HB3 0.07 0.13 -0.03 -0.04 3.93 4.06 1c81A1 GLU 262 H 0.05 0.66 0.20 -0.55 8.60 8.97 1c81A1 GLU 262 HA 0.04 0.05 0.36 -0.75 4.29 3.99 1c81A1 GLU 262 HB2 0.03 -0.07 0.13 -0.04 2.09 2.14 1c81A1 GLU 262 HB3 0.03 0.08 0.04 -0.04 1.99 2.10 1c81A1 GLU 262 HG2 0.04 0.13 -0.20 -0.04 2.34 2.26 1c81A1 GLU 262 HG3 0.03 0.01 -0.02 -0.04 2.34 2.32 1c81A1 LEU 263 H 0.04 0.04 -0.18 -0.55 8.37 7.72 1c81A1 LEU 263 HA 0.03 0.16 0.44 -0.75 4.35 4.23 1c81A1 LEU 263 HB2 0.02 -0.06 0.00 -0.04 1.64 1.57 1c81A1 LEU 263 HB3 0.03 0.15 -0.14 -0.04 1.64 1.63 1c81A1 LEU 263 HG 0.02 -0.11 -0.04 -0.04 1.64 1.47 1c81A1 LEU 263 HD13 0.00 0.01 -0.11 -0.04 0.93 0.79 1c81A1 LEU 263 HD23 0.02 0.03 -0.07 -0.04 0.89 0.84 1c81A1 ASN 264 H 0.06 -0.00 -0.28 -0.55 8.53 7.77 1c81A1 ASN 264 HA 0.05 0.19 0.42 -0.75 4.76 4.67 1c81A1 ASN 264 HB2 0.09 -0.11 0.23 -0.04 2.88 3.04 1c81A1 ASN 264 HB3 0.03 0.07 0.03 -0.04 2.79 2.88 1c81A1 ASN 264 HD21 0.11 -0.02 0.04 -0.04 7.03 7.12 1c81A1 ASN 264 HD22 0.06 0.14 0.05 -0.04 7.74 7.95 1c81A1 LEU 265 H 0.04 0.36 -0.23 -0.55 8.37 8.00 1c81A1 LEU 265 HA 0.02 0.05 0.35 -0.75 4.35 4.01 1c81A1 LEU 265 HB2 0.04 -0.03 0.11 -0.04 1.64 1.71 1c81A1 LEU 265 HB3 0.03 0.16 0.07 -0.04 1.64 1.86 1c81A1 LEU 265 HG 0.03 0.06 0.00 -0.04 1.64 1.68 1c81A1 LEU 265 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 1c81A1 LEU 265 HD23 0.03 -0.03 0.02 -0.04 0.89 0.87 1c81A1 ARG 266 H 0.04 0.17 -0.41 -0.55 8.46 7.70 1c81A1 ARG 266 HA 0.04 0.12 0.55 -0.75 4.34 4.30 1c81A1 ARG 266 HB2 0.04 0.01 0.06 -0.04 1.90 1.97 1c81A1 ARG 266 HB3 0.04 -0.01 0.13 -0.04 1.80 1.92 1c81A1 ARG 266 HG2 0.03 -0.00 -0.00 -0.04 1.67 1.65 1c81A1 ARG 266 HG3 0.03 0.15 0.07 -0.04 1.67 1.89 1c81A1 ARG 266 HD2 0.03 -0.05 -0.05 -0.04 3.22 3.11 1c81A1 ARG 266 HD3 0.03 -0.06 -0.05 -0.04 3.22 3.10 1c81A1 GLY 267 H 0.03 0.40 -0.56 -0.55 8.43 7.76 1c81A1 GLY 267 HA2 0.03 0.05 0.31 -0.51 4.01 3.88 1c81A1 GLY 267 HA3 0.07 -0.01 0.38 -0.51 4.01 3.93 1c81A1 ARG 268 H 0.05 0.47 -0.16 -0.55 8.46 8.26 1c81A1 ARG 268 HA 0.08 0.26 0.79 -0.75 4.34 4.71 1c81A1 ARG 268 HB2 0.04 -0.09 -0.08 -0.04 1.90 1.73 1c81A1 ARG 268 HB3 0.04 -0.01 -0.28 -0.04 1.80 1.51 1c81A1 ARG 268 HG2 0.07 -0.07 -0.40 -0.04 1.67 1.22 1c81A1 ARG 268 HG3 0.06 0.16 -0.43 -0.04 1.67 1.42 1c81A1 ARG 268 HD2 0.04 -0.10 -0.07 -0.04 3.22 3.05 1c81A1 ARG 268 HD3 0.04 0.19 -0.06 -0.04 3.22 3.34 1c81A1 ILE 269 H 0.05 0.52 0.18 -0.55 8.25 8.45 1c81A1 ILE 269 HA 0.02 0.19 0.97 -0.75 4.18 4.61 1c81A1 ILE 269 HB -0.01 -0.10 0.10 -0.04 1.89 1.84 1c81A1 ILE 269 HG12 0.04 0.19 0.11 -0.04 1.49 1.79 1c81A1 ILE 269 HG13 -0.05 -0.19 -0.25 -0.04 1.21 0.69 1c81A1 ILE 269 HG23 0.08 0.05 -0.06 -0.04 0.93 0.95 1c81A1 ILE 269 HD13 -0.05 0.01 -0.09 -0.04 0.88 0.72 1c81A1 GLY 270 H -0.03 0.11 0.17 -0.55 8.43 8.13 1c81A1 GLY 270 HA2 -0.08 0.07 0.38 -0.51 4.01 3.87 1c81A1 GLY 270 HA3 -0.08 -0.05 0.54 -0.51 4.01 3.91 1c81A1 GLY 271 H -0.06 0.07 0.18 -0.55 8.43 8.07 1c81A1 GLY 271 HA2 -0.03 0.08 0.33 -0.51 4.01 3.88 1c81A1 GLY 271 HA3 -0.02 0.11 0.43 -0.51 4.01 4.02 1c81A1 ASP 272 H -0.01 0.23 -0.02 -0.55 8.40 8.05 1c81A1 ASP 272 HA -0.02 0.11 0.83 -0.75 4.63 4.79 1c81A1 ASP 272 HB2 -0.01 0.04 -0.00 -0.04 2.71 2.70 1c81A1 ASP 272 HB3 -0.00 0.05 0.21 -0.04 2.70 2.92 1c81A1 SER 273 H -0.02 0.18 -0.08 -0.55 8.46 8.00 1c81A1 SER 273 HA 0.01 0.24 0.87 -0.75 4.49 4.85 1c81A1 SER 273 HB2 0.02 -0.03 0.18 -0.04 3.95 4.08 1c81A1 SER 273 HB3 0.01 0.09 0.07 -0.04 3.93 4.06 1c81A1 GLY 274 H 0.02 0.15 0.17 -0.55 8.43 8.22 1c81A1 GLY 274 HA2 0.01 0.10 0.61 -0.51 4.01 4.23 1c81A1 GLY 274 HA3 0.02 0.14 0.33 -0.51 4.01 3.99 1c81A1 LEU 275 H 0.02 0.17 0.09 -0.55 8.37 8.11 1c81A1 LEU 275 HA 0.08 0.13 0.58 -0.75 4.35 4.38 1c81A1 LEU 275 HB2 0.02 0.02 0.02 -0.04 1.64 1.66 1c81A1 LEU 275 HB3 0.06 -0.06 -0.09 -0.04 1.64 1.51 1c81A1 LEU 275 HG 0.02 -0.09 -0.03 -0.04 1.64 1.51 1c81A1 LEU 275 HD13 -0.01 0.02 -0.31 -0.04 0.93 0.58 1c81A1 LEU 275 HD23 0.12 0.07 -0.06 -0.04 0.89 0.98 1c81A1 SER 276 H 0.08 0.53 0.26 -0.55 8.46 8.79 1c81A1 SER 276 HA 0.05 0.16 0.41 -0.75 4.49 4.35 1c81A1 SER 276 HB2 0.05 0.03 0.10 -0.04 3.95 4.09 1c81A1 SER 276 HB3 0.06 0.08 -0.20 -0.04 3.93 3.82 1c81A1 ALA 277 H 0.05 0.21 0.15 -0.55 8.40 8.26 1c81A1 ALA 277 HA 0.05 0.16 0.42 -0.75 4.34 4.21 1c81A1 ALA 277 HB3 0.05 0.04 0.12 -0.04 1.41 1.57 1c81A1 ARG 278 H 0.07 0.07 -0.20 -0.55 8.46 7.84 1c81A1 ARG 278 HA 0.08 0.15 0.44 -0.75 4.34 4.26 1c81A1 ARG 278 HB2 0.08 0.03 0.05 -0.04 1.90 2.01 1c81A1 ARG 278 HB3 0.12 -0.01 -0.06 -0.04 1.80 1.81 1c81A1 ARG 278 HG2 0.22 -0.01 0.01 -0.04 1.67 1.85 1c81A1 ARG 278 HG3 0.10 -0.02 0.05 -0.04 1.67 1.76 1c81A1 ARG 278 HD2 0.11 0.22 0.01 -0.04 3.22 3.51 1c81A1 ARG 278 HD3 0.07 -0.00 -0.00 -0.04 3.22 3.25 1c81A1 GLY 279 H 0.09 0.01 -0.43 -0.55 8.43 7.55 1c81A1 GLY 279 HA2 0.17 -0.08 0.51 -0.51 4.01 4.10 1c81A1 GLY 279 HA3 0.11 0.29 0.23 -0.51 4.01 4.13 1c81A1 LYS 280 H 0.05 0.63 -0.22 -0.55 8.42 8.33 1c81A1 LYS 280 HA -0.08 0.04 0.29 -0.75 4.32 3.82 1c81A1 LYS 280 HB2 0.06 0.20 0.15 -0.04 1.87 2.24 1c81A1 LYS 280 HB3 0.04 0.01 0.01 -0.04 1.79 1.82 1c81A1 LYS 280 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.37 1c81A1 LYS 280 HG3 0.03 0.07 -0.10 -0.04 1.46 1.41 1c81A1 LYS 280 HD2 0.05 -0.08 -0.10 -0.04 1.69 1.52 1c81A1 LYS 280 HD3 0.06 0.01 -0.01 -0.04 1.68 1.71 1c81A1 LYS 280 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.93 1c81A1 LYS 280 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 1c81A1 GLN 281 H 0.07 0.28 -0.33 -0.55 8.47 7.95 1c81A1 GLN 281 HA 0.18 0.04 0.35 -0.75 4.36 4.18 1c81A1 GLN 281 HB2 0.07 0.02 0.19 -0.04 2.15 2.39 1c81A1 GLN 281 HB3 0.05 -0.01 -0.01 -0.04 2.02 2.01 1c81A1 GLN 281 HG2 0.09 0.08 0.06 -0.04 2.40 2.59 1c81A1 GLN 281 HG3 0.06 -0.06 0.02 -0.04 2.39 2.37 1c81A1 GLN 281 HE21 0.02 0.03 0.00 -0.04 6.97 6.97 1c81A1 GLN 281 HE22 0.06 -0.00 -0.00 -0.04 7.69 7.70 1c81A1 TYR 282 H 0.02 0.42 -0.29 -0.55 8.29 7.90 1c81A1 TYR 282 HA -0.22 0.06 0.47 -0.75 4.56 4.12 1c81A1 TYR 282 HB2 -1.01 -0.01 0.16 -0.04 3.06 2.16 1c81A1 TYR 282 HB3 -0.33 0.09 0.23 -0.04 2.98 2.94 1c81A1 TYR 282 HD2 -0.23 -0.01 -0.02 -0.04 7.15 6.85 1c81A1 TYR 282 HE2 -0.09 0.14 -0.13 -0.04 6.85 6.73 1c81A1 ALA 283 H -0.12 0.40 -0.22 -0.55 8.40 7.91 1c81A1 ALA 283 HA -0.35 0.04 0.48 -0.75 4.34 3.76 1c81A1 ALA 283 HB3 -0.32 0.06 0.19 -0.04 1.41 1.30 1c81A1 TYR 284 H -0.18 0.43 -0.02 -0.55 8.29 7.96 1c81A1 TYR 284 HA -0.07 0.13 0.43 -0.75 4.56 4.30 1c81A1 TYR 284 HB2 -0.05 0.06 0.14 -0.04 3.06 3.18 1c81A1 TYR 284 HB3 -0.04 -0.02 0.06 -0.04 2.98 2.93 1c81A1 TYR 284 HD2 -0.03 0.02 -0.01 -0.04 7.15 7.09 1c81A1 TYR 284 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.78 1c81A1 ALA 285 H -0.06 0.45 -0.26 -0.55 8.40 7.98 1c81A1 ALA 285 HA -0.01 0.01 0.42 -0.75 4.34 4.02 1c81A1 ALA 285 HB3 -0.06 0.00 0.06 -0.04 1.41 1.37 1c81A1 LEU 286 H -0.39 0.66 -0.23 -0.55 8.37 7.87 1c81A1 LEU 286 HA -0.16 -0.01 0.42 -0.75 4.35 3.85 1c81A1 LEU 286 HB2 -0.98 -0.05 0.06 -0.04 1.64 0.63 1c81A1 LEU 286 HB3 -0.49 0.19 0.17 -0.04 1.64 1.47 1c81A1 LEU 286 HG -0.13 0.02 -0.21 -0.04 1.64 1.27 1c81A1 LEU 286 HD13 -0.04 -0.03 -0.05 -0.04 0.93 0.77 1c81A1 LEU 286 HD23 -0.19 -0.01 -0.12 -0.04 0.89 0.53 1c81A1 ALA 287 H -0.10 0.35 -0.38 -0.55 8.40 7.73 1c81A1 ALA 287 HA -0.04 0.01 0.39 -0.75 4.34 3.96 1c81A1 ALA 287 HB3 0.03 0.08 0.16 -0.04 1.41 1.64 1c81A1 ASN 288 H 0.02 0.57 0.01 -0.55 8.53 8.58 1c81A1 ASN 288 HA -0.00 -0.00 0.30 -0.75 4.76 4.30 1c81A1 ASN 288 HB2 0.03 0.10 0.08 -0.04 2.88 3.05 1c81A1 ASN 288 HB3 0.01 -0.04 0.05 -0.04 2.79 2.77 1c81A1 ASN 288 HD21 -0.00 -0.05 -0.01 -0.04 7.03 6.92 1c81A1 ASN 288 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 1c81A1 PHE 289 H 0.12 0.34 -0.55 -0.55 8.34 7.70 1c81A1 PHE 289 HA -0.03 0.01 0.40 -0.75 4.62 4.24 1c81A1 PHE 289 HB2 -0.04 0.03 0.07 -0.04 3.15 3.18 1c81A1 PHE 289 HB3 -0.08 0.11 0.13 -0.04 3.06 3.18 1c81A1 PHE 289 HD2 -0.03 0.02 -0.11 -0.04 7.28 7.12 1c81A1 PHE 289 HE2 0.11 -0.01 -0.09 -0.04 7.38 7.34 1c81A1 PHE 289 HZ 0.15 0.01 -0.08 -0.04 7.32 7.36 1c81A1 ILE 290 H 0.04 0.70 -0.03 -0.55 8.25 8.41 1c81A1 ILE 290 HA -0.25 -0.03 0.37 -0.75 4.18 3.52 1c81A1 ILE 290 HB -0.06 0.16 0.19 -0.04 1.89 2.14 1c81A1 ILE 290 HG12 0.02 0.47 0.13 -0.04 1.49 2.06 1c81A1 ILE 290 HG13 -0.07 -0.07 -0.02 -0.04 1.21 1.01 1c81A1 ILE 290 HG23 -0.13 -0.03 -0.07 -0.04 0.93 0.65 1c81A1 ILE 290 HD13 -0.12 -0.04 -0.06 -0.04 0.88 0.62 1c81A1 ARG 291 H -0.07 0.52 -0.20 -0.55 8.46 8.16 1c81A1 ARG 291 HA -0.08 0.01 0.48 -0.75 4.34 3.99 1c81A1 ARG 291 HB2 -0.04 -0.00 0.06 -0.04 1.90 1.88 1c81A1 ARG 291 HB3 -0.05 0.10 0.10 -0.04 1.80 1.91 1c81A1 ARG 291 HG2 -0.04 -0.00 -0.10 -0.04 1.67 1.49 1c81A1 ARG 291 HG3 -0.05 -0.03 0.09 -0.04 1.67 1.65 1c81A1 ARG 291 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.12 1c81A1 ARG 291 HD3 -0.02 -0.03 0.00 -0.04 3.22 3.12 1c81A1 SER 292 H -0.15 0.48 -0.18 -0.55 8.46 8.07 1c81A1 SER 292 HA -0.09 -0.01 0.40 -0.75 4.49 4.03 1c81A1 SER 292 HB2 -0.26 0.14 0.16 -0.04 3.95 3.94 1c81A1 SER 292 HB3 -0.12 -0.08 0.04 -0.04 3.93 3.73 1c81A1 GLN 293 H -0.33 0.36 -0.34 -0.55 8.47 7.62 1c81A1 GLN 293 HA -0.19 0.05 0.48 -0.75 4.36 3.94 1c81A1 GLN 293 HB2 -0.35 0.12 0.08 -0.04 2.15 1.96 1c81A1 GLN 293 HB3 -0.17 -0.08 -0.03 -0.04 2.02 1.70 1c81A1 GLN 293 HG2 -1.06 0.16 -0.03 -0.04 2.40 1.43 1c81A1 GLN 293 HG3 -0.49 -0.09 -0.07 -0.04 2.39 1.69 1c81A1 GLN 293 HE21 -0.09 -0.04 -0.07 -0.04 6.97 6.74 1c81A1 GLN 293 HE22 -0.40 0.01 -0.16 -0.04 7.69 7.09 1c81A1 GLY 294 H -0.13 0.30 -0.38 -0.55 8.43 7.67 1c81A1 GLY 294 HA2 -0.07 0.00 0.33 -0.51 4.01 3.76 1c81A1 GLY 294 HA3 -0.06 -0.00 0.29 -0.51 4.01 3.73 1c81A1 ILE 295 H -0.09 0.08 -0.07 -0.55 8.25 7.61 1c81A1 ILE 295 HA -0.03 0.21 0.62 -0.75 4.18 4.23 1c81A1 ILE 295 HB -0.04 0.01 -0.18 -0.04 1.89 1.64 1c81A1 ILE 295 HG12 -0.18 -0.02 -0.09 -0.04 1.49 1.15 1c81A1 ILE 295 HG13 -0.16 0.07 -0.02 -0.04 1.21 1.06 1c81A1 ILE 295 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.80 1c81A1 ILE 295 HD13 -0.07 -0.04 -0.08 -0.04 0.88 0.65 1c81A1 SER 296 H -0.01 0.19 0.10 -0.55 8.46 8.19 1c81A1 SER 296 HA -0.01 0.10 0.75 -0.75 4.49 4.57 1c81A1 SER 296 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.95 1c81A1 SER 296 HB3 -0.01 0.04 0.08 -0.04 3.93 4.00 1c81A1 SER 297 H -0.01 0.16 0.11 -0.55 8.46 8.18 1c81A1 SER 297 HA 0.01 0.01 0.36 -0.75 4.49 4.12 1c81A1 SER 297 HB2 0.03 0.01 0.10 -0.04 3.95 4.05 1c81A1 SER 297 HB3 0.01 -0.03 0.06 -0.04 3.93 3.94 1c81A1 LEU 298 H -0.01 0.06 -0.09 -0.55 8.37 7.78 1c81A1 LEU 298 HA -0.02 0.22 0.56 -0.75 4.35 4.35 1c81A1 LEU 298 HB2 -0.07 -0.04 -0.12 -0.04 1.64 1.38 1c81A1 LEU 298 HB3 -0.04 -0.03 -0.02 -0.04 1.64 1.51 1c81A1 LEU 298 HG -0.05 0.07 -0.35 -0.04 1.64 1.26 1c81A1 LEU 298 HD13 -0.08 -0.01 -0.34 -0.04 0.93 0.45 1c81A1 LEU 298 HD23 -0.14 -0.01 -0.14 -0.04 0.89 0.56 1c81A1 LYS 299 H -0.02 0.70 0.37 -0.55 8.42 8.92 1c81A1 LYS 299 HA 0.14 0.12 0.79 -0.75 4.32 4.62 1c81A1 LYS 299 HB2 -0.01 -0.00 0.21 -0.04 1.87 2.03 1c81A1 LYS 299 HB3 0.43 -0.05 0.01 -0.04 1.79 2.14 1c81A1 LYS 299 HG2 0.08 0.16 0.05 -0.04 1.46 1.71 1c81A1 LYS 299 HG3 0.21 -0.05 0.02 -0.04 1.46 1.60 1c81A1 LYS 299 HD2 0.23 -0.05 -0.01 -0.04 1.69 1.82 1c81A1 LYS 299 HD3 0.12 0.06 -0.13 -0.04 1.68 1.69 1c81A1 LYS 299 HE2 0.10 -0.04 -0.03 -0.04 2.99 2.98 1c81A1 LYS 299 HE3 0.09 0.06 -0.02 -0.04 2.99 3.08 1c81A1 VAL 300 H 0.21 0.27 0.16 -0.55 8.24 8.34 1c81A1 VAL 300 HA 0.09 0.26 1.12 -0.75 4.13 4.84 1c81A1 VAL 300 HB 0.21 0.07 0.14 -0.04 2.12 2.50 1c81A1 VAL 300 HG13 0.10 -0.01 -0.14 -0.04 0.97 0.87 1c81A1 VAL 300 HG23 0.05 0.01 -0.14 -0.04 0.95 0.83 1c81A1 TRP 301 H 0.22 0.64 0.35 -0.55 7.97 8.63 1c81A1 TRP 301 HA 0.24 0.24 1.02 -0.75 4.62 5.37 1c81A1 TRP 301 HB2 -0.11 -0.05 0.12 -0.04 3.23 3.14 1c81A1 TRP 301 HB3 -0.25 0.01 0.04 -0.04 3.23 2.99 1c81A1 TRP 301 HD1 0.16 -0.05 -0.78 -0.04 7.22 6.50 1c81A1 TRP 301 HE1 0.16 0.00 -0.13 -0.04 10.20 10.19 1c81A1 TRP 301 HE3 -0.81 -0.06 -0.08 -0.04 7.59 6.60 1c81A1 TRP 301 HZ2 0.12 0.04 -0.13 -0.04 7.44 7.43 1c81A1 TRP 301 HZ3 -0.63 0.09 -0.03 -0.04 7.13 6.52 1c81A1 TRP 301 HH2 -0.09 0.00 -0.48 -0.04 7.19 6.58 1c81A1 THR 302 H 0.39 0.51 0.29 -0.55 8.28 8.93 1c81A1 THR 302 HA 0.14 0.38 0.88 -0.75 4.39 5.04 1c81A1 THR 302 HB 0.03 -0.21 0.09 -0.04 4.32 4.19 1c81A1 THR 302 HG23 -0.04 0.02 -0.27 -0.04 1.22 0.89 1c81A1 SER 303 H 0.13 0.09 0.14 -0.55 8.46 8.27 1c81A1 SER 303 HA 0.29 0.49 0.87 -0.75 4.49 5.39 1c81A1 SER 303 HB2 0.26 -0.13 -0.02 -0.04 3.95 4.02 1c81A1 SER 303 HB3 0.30 0.24 -0.18 -0.04 3.93 4.25 1c81A1 HIS 304 H 0.29 0.14 0.09 -0.55 8.41 8.38 1c81A1 HIS 304 HA 0.09 0.24 0.72 -0.75 4.63 4.92 1c81A1 HIS 304 HB2 0.05 -0.03 0.07 -0.04 3.26 3.31 1c81A1 HIS 304 HB3 0.03 0.02 0.03 -0.04 3.20 3.24 1c81A1 HIS 304 HD2 0.07 -0.10 -0.59 -0.04 6.97 6.30 1c81A1 HIS 304 HE1 -0.01 0.04 -0.04 -0.04 7.75 7.70 1c81A1 MET 305 H 0.17 -0.03 -0.06 -0.55 8.47 8.01 1c81A1 MET 305 HA 0.07 0.12 0.44 -0.75 4.52 4.39 1c81A1 MET 305 HB2 0.20 -0.09 0.02 -0.04 2.15 2.25 1c81A1 MET 305 HB3 0.07 0.02 0.12 -0.04 2.03 2.19 1c81A1 MET 305 HG2 0.11 -0.09 0.14 -0.04 2.63 2.75 1c81A1 MET 305 HG3 0.02 -0.01 0.10 -0.04 2.56 2.63 1c81A1 MET 305 HE3 -0.21 -0.01 0.07 -0.04 2.10 1.91 1c81A1 LYS 306 H 0.03 0.17 0.14 -0.55 8.42 8.20 1c81A1 LYS 306 HA 0.01 0.14 0.38 -0.75 4.32 4.10 1c81A1 LYS 306 HB2 0.01 0.03 -0.03 -0.04 1.87 1.83 1c81A1 LYS 306 HB3 0.01 -0.04 -0.08 -0.04 1.79 1.64 1c81A1 LYS 306 HG2 0.01 0.03 -0.02 -0.04 1.46 1.44 1c81A1 LYS 306 HG3 0.02 0.03 0.03 -0.04 1.46 1.50 1c81A1 LYS 306 HD2 0.03 -0.09 0.08 -0.04 1.69 1.67 1c81A1 LYS 306 HD3 0.02 0.05 0.04 -0.04 1.68 1.75 1c81A1 LYS 306 HE2 0.03 0.03 0.02 -0.04 2.99 3.03 1c81A1 LYS 306 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1c81A1 ARG 307 H -0.02 0.17 -0.08 -0.55 8.46 7.98 1c81A1 ARG 307 HA 0.01 -0.01 0.23 -0.75 4.34 3.82 1c81A1 ARG 307 HB2 -0.09 0.11 -0.08 -0.04 1.90 1.81 1c81A1 ARG 307 HB3 -0.09 0.09 0.00 -0.04 1.80 1.76 1c81A1 ARG 307 HG2 -0.09 -0.15 -0.01 -0.04 1.67 1.38 1c81A1 ARG 307 HG3 -0.54 0.06 -0.08 -0.04 1.67 1.06 1c81A1 ARG 307 HD2 -0.62 -0.01 -0.03 -0.04 3.22 2.51 1c81A1 ARG 307 HD3 -0.16 -0.00 0.02 -0.04 3.22 3.04 1c81A1 THR 308 H -0.02 0.10 -0.39 -0.55 8.28 7.42 1c81A1 THR 308 HA 0.00 0.08 0.53 -0.75 4.39 4.25 1c81A1 THR 308 HB -0.03 0.20 0.10 -0.04 4.32 4.55 1c81A1 THR 308 HG23 -0.26 -0.02 -0.04 -0.04 1.22 0.86 1c81A1 ILE 309 H -0.04 0.37 -0.09 -0.55 8.25 7.94 1c81A1 ILE 309 HA -0.37 0.06 0.31 -0.75 4.18 3.43 1c81A1 ILE 309 HB -0.03 -0.00 0.16 -0.04 1.89 1.98 1c81A1 ILE 309 HG12 0.04 0.00 -0.02 -0.04 1.49 1.47 1c81A1 ILE 309 HG13 0.00 0.05 -0.08 -0.04 1.21 1.15 1c81A1 ILE 309 HG23 0.01 0.00 -0.11 -0.04 0.93 0.79 1c81A1 ILE 309 HD13 0.02 -0.03 -0.13 -0.04 0.88 0.69 1c81A1 GLN 310 H -0.06 0.71 -0.03 -0.55 8.47 8.55 1c81A1 GLN 310 HA -0.07 0.05 0.29 -0.75 4.36 3.87 1c81A1 GLN 310 HB2 -0.02 0.01 -0.02 -0.04 2.15 2.08 1c81A1 GLN 310 HB3 -0.04 -0.01 -0.01 -0.04 2.02 1.92 1c81A1 GLN 310 HG2 -0.01 0.04 0.01 -0.04 2.40 2.40 1c81A1 GLN 310 HG3 -0.02 0.12 0.06 -0.04 2.39 2.51 1c81A1 GLN 310 HE21 0.01 -0.09 0.02 -0.04 6.97 6.87 1c81A1 GLN 310 HE22 0.01 0.05 -0.02 -0.04 7.69 7.69 1c81A1 THR 311 H -0.07 0.27 -0.49 -0.55 8.28 7.43 1c81A1 THR 311 HA -0.11 -0.02 0.45 -0.75 4.39 3.95 1c81A1 THR 311 HB -0.03 0.20 0.20 -0.04 4.32 4.64 1c81A1 THR 311 HG23 -0.04 0.01 -0.10 -0.04 1.22 1.05 1c81A1 ALA 312 H -0.21 0.48 -0.10 -0.55 8.40 8.02 1c81A1 ALA 312 HA -0.13 0.05 0.36 -0.75 4.34 3.87 1c81A1 ALA 312 HB3 -0.47 0.03 0.03 -0.04 1.41 0.96 1c81A1 GLU 313 H -0.22 0.56 -0.07 -0.55 8.60 8.32 1c81A1 GLU 313 HA 0.05 0.08 0.25 -0.75 4.29 3.92 1c81A1 GLU 313 HB2 -0.06 0.05 0.05 -0.04 2.09 2.09 1c81A1 GLU 313 HB3 0.01 -0.03 0.09 -0.04 1.99 2.02 1c81A1 GLU 313 HG2 0.20 0.02 0.00 -0.04 2.34 2.52 1c81A1 GLU 313 HG3 -0.08 0.13 -0.06 -0.04 2.34 2.30 1c81A1 ALA 314 H -0.13 0.32 -0.95 -0.55 8.40 7.09 1c81A1 ALA 314 HA -0.06 0.11 0.74 -0.75 4.34 4.38 1c81A1 ALA 314 HB3 -0.41 0.02 -0.05 -0.04 1.41 0.94 1c81A1 LEU 315 H -0.03 0.77 0.01 -0.55 8.37 8.57 1c81A1 LEU 315 HA -0.01 0.10 0.74 -0.75 4.35 4.42 1c81A1 LEU 315 HB2 0.01 0.13 0.02 -0.04 1.64 1.76 1c81A1 LEU 315 HB3 -0.01 -0.07 0.12 -0.04 1.64 1.64 1c81A1 LEU 315 HG -0.07 0.09 0.09 -0.04 1.64 1.71 1c81A1 LEU 315 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.78 1c81A1 LEU 315 HD23 -0.08 -0.02 -0.19 -0.04 0.89 0.55 1c81A1 GLY 316 H 0.03 0.16 -0.38 -0.55 8.43 7.70 1c81A1 GLY 316 HA2 0.04 -0.01 0.30 -0.51 4.01 3.83 1c81A1 GLY 316 HA3 0.03 0.06 0.42 -0.51 4.01 4.01 1c81A1 VAL 317 H 0.03 0.47 -0.34 -0.55 8.24 7.85 1c81A1 VAL 317 HA 0.04 0.02 0.37 -0.75 4.13 3.80 1c81A1 VAL 317 HB 0.05 0.07 0.11 -0.04 2.12 2.31 1c81A1 VAL 317 HG13 0.01 0.01 0.08 -0.04 0.97 1.03 1c81A1 VAL 317 HG23 0.05 0.01 -0.14 -0.04 0.95 0.83 1c81A1 PRO 318 HA 0.01 0.09 0.58 -0.51 4.44 4.61 1c81A1 PRO 318 HB2 -0.04 0.02 -0.02 -0.04 2.28 2.20 1c81A1 PRO 318 HB3 -0.03 0.01 0.09 -0.04 2.02 2.05 1c81A1 PRO 318 HG2 0.05 0.03 0.04 -0.04 2.03 2.10 1c81A1 PRO 318 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 1c81A1 PRO 318 HD2 0.04 0.08 0.23 -0.04 3.68 3.99 1c81A1 PRO 318 HD3 0.02 0.12 0.16 -0.04 3.65 3.92 1c81A1 TYR 319 H -0.39 0.18 0.17 -0.55 8.29 7.70 1c81A1 TYR 319 HA 0.13 0.25 0.91 -0.75 4.56 5.10 1c81A1 TYR 319 HB2 0.12 0.03 -0.12 -0.04 3.06 3.04 1c81A1 TYR 319 HB3 0.07 0.06 -0.24 -0.04 2.98 2.84 1c81A1 TYR 319 HD2 0.04 0.08 -0.30 -0.04 7.15 6.92 1c81A1 TYR 319 HE2 -0.01 -0.00 -0.08 -0.04 6.85 6.72 1c81A1 GLU 320 H 0.33 0.66 0.33 -0.55 8.60 9.38 1c81A1 GLU 320 HA -0.01 0.10 0.86 -0.75 4.29 4.48 1c81A1 GLU 320 HB2 0.08 0.02 0.02 -0.04 2.09 2.16 1c81A1 GLU 320 HB3 0.18 0.01 0.13 -0.04 1.99 2.27 1c81A1 GLU 320 HG2 -0.35 0.05 -0.24 -0.04 2.34 1.76 1c81A1 GLU 320 HG3 -0.19 -0.01 0.02 -0.04 2.34 2.12 1c81A1 GLN 321 H -0.02 0.16 0.11 -0.55 8.47 8.17 1c81A1 GLN 321 HA 0.25 0.10 0.57 -0.75 4.36 4.53 1c81A1 GLN 321 HB2 -0.17 -0.02 0.03 -0.04 2.15 1.94 1c81A1 GLN 321 HB3 -0.23 -0.04 -0.28 -0.04 2.02 1.43 1c81A1 GLN 321 HG2 0.17 0.09 -0.13 -0.04 2.40 2.50 1c81A1 GLN 321 HG3 0.14 0.01 -0.14 -0.04 2.39 2.36 1c81A1 GLN 321 HE21 -0.40 -0.01 -0.01 -0.04 6.97 6.51 1c81A1 GLN 321 HE22 -1.08 -0.07 -0.10 -0.04 7.69 6.40 1c81A1 TRP 322 H 0.42 0.58 0.14 -0.55 7.97 8.56 1c81A1 TRP 322 HA 0.02 0.17 0.91 -0.75 4.62 4.97 1c81A1 TRP 322 HB2 0.06 0.18 0.19 -0.04 3.23 3.62 1c81A1 TRP 322 HB3 -0.01 -0.17 0.02 -0.04 3.23 3.04 1c81A1 TRP 322 HD1 -0.15 0.15 -0.29 -0.04 7.22 6.90 1c81A1 TRP 322 HE1 -1.35 0.02 -0.11 -0.04 10.20 8.72 1c81A1 TRP 322 HE3 -0.10 -0.13 -0.04 -0.04 7.59 7.28 1c81A1 TRP 322 HZ2 -1.23 0.04 -0.08 -0.04 7.44 6.14 1c81A1 TRP 322 HZ3 -0.12 -0.00 -0.18 -0.04 7.13 6.79 1c81A1 TRP 322 HH2 -0.29 0.05 -0.06 -0.04 7.19 6.85 1c81A1 LYS 323 H 0.11 0.28 0.12 -0.55 8.42 8.37 1c81A1 LYS 323 HA 0.12 -0.01 0.52 -0.75 4.32 4.19 1c81A1 LYS 323 HB2 -0.06 0.05 0.10 -0.04 1.87 1.92 1c81A1 LYS 323 HB3 -0.08 0.04 0.03 -0.04 1.79 1.74 1c81A1 LYS 323 HG2 -0.61 -0.05 0.02 -0.04 1.46 0.77 1c81A1 LYS 323 HG3 -0.51 0.03 -0.03 -0.04 1.46 0.91 1c81A1 LYS 323 HD2 -0.44 0.03 -0.01 -0.04 1.69 1.24 1c81A1 LYS 323 HD3 -0.19 0.04 0.01 -0.04 1.68 1.49 1c81A1 LYS 323 HE2 -0.14 -0.00 -0.00 -0.04 2.99 2.80 1c81A1 LYS 323 HE3 -0.23 -0.03 0.00 -0.04 2.99 2.68 1c81A1 ALA 324 H 0.22 0.10 -0.12 -0.55 8.40 8.04 1c81A1 ALA 324 HA 0.08 0.12 0.45 -0.75 4.34 4.24 1c81A1 ALA 324 HB3 0.20 0.06 0.04 -0.04 1.41 1.67 1c81A1 LEU 325 H 0.25 0.15 -0.62 -0.55 8.37 7.61 1c81A1 LEU 325 HA 0.13 0.17 0.54 -0.75 4.35 4.43 1c81A1 LEU 325 HB2 0.25 0.19 -0.01 -0.04 1.64 2.04 1c81A1 LEU 325 HB3 0.19 -0.09 -0.01 -0.04 1.64 1.68 1c81A1 LEU 325 HG 0.11 -0.10 -0.13 -0.04 1.64 1.48 1c81A1 LEU 325 HD13 0.05 0.08 -0.14 -0.04 0.93 0.88 1c81A1 LEU 325 HD23 0.06 0.01 -0.14 -0.04 0.89 0.78 1c81A1 ASN 326 H 0.09 0.39 -0.59 -0.55 8.53 7.88 1c81A1 ASN 326 HA 0.02 -0.13 0.55 -0.75 4.76 4.45 1c81A1 ASN 326 HB2 -0.00 0.26 0.13 -0.04 2.88 3.23 1c81A1 ASN 326 HB3 -0.07 0.05 -0.02 -0.04 2.79 2.72 1c81A1 ASN 326 HD21 0.02 -0.06 0.03 -0.04 7.03 6.98 1c81A1 ASN 326 HD22 -0.03 0.08 0.04 -0.04 7.74 7.78 1c81A1 GLU 327 H -0.62 0.00 0.14 -0.55 8.60 7.58 1c81A1 GLU 327 HA -0.20 -0.02 0.33 -0.75 4.29 3.65 1c81A1 GLU 327 HB2 -0.88 -0.05 0.15 -0.04 2.09 1.27 1c81A1 GLU 327 HB3 -0.37 0.04 0.10 -0.04 1.99 1.72 1c81A1 GLU 327 HG2 -0.10 -0.02 0.08 -0.04 2.34 2.26 1c81A1 GLU 327 HG3 -0.15 0.28 -0.00 -0.04 2.34 2.43 1c81A1 ILE 328 H -0.14 -0.04 0.10 -0.55 8.25 7.63 1c81A1 ILE 328 HA -0.12 0.08 0.36 -0.75 4.18 3.74 1c81A1 ILE 328 HB -0.23 0.02 0.02 -0.04 1.89 1.67 1c81A1 ILE 328 HG12 -0.13 0.09 -0.37 -0.04 1.49 1.03 1c81A1 ILE 328 HG13 -0.15 -0.04 -0.18 -0.04 1.21 0.80 1c81A1 ILE 328 HG23 -0.18 -0.03 -0.03 -0.04 0.93 0.65 1c81A1 ILE 328 HD13 -0.27 0.03 -0.21 -0.04 0.88 0.39 1c81A1 ASP 329 H -0.11 0.12 0.15 -0.55 8.40 8.01 1c81A1 ASP 329 HA -0.14 0.09 0.68 -0.75 4.63 4.52 1c81A1 ASP 329 HB2 -0.09 0.10 0.18 -0.04 2.71 2.86 1c81A1 ASP 329 HB3 -0.09 -0.16 0.27 -0.04 2.70 2.68 1c81A1 ALA 330 H -0.22 0.18 0.14 -0.55 8.40 7.94 1c81A1 ALA 330 HA -0.96 0.16 0.38 -0.75 4.34 3.16 1c81A1 ALA 330 HB3 -0.44 0.00 -0.13 -0.04 1.41 0.80 1c81A1 GLY 331 H -0.15 -0.07 -0.61 -0.55 8.43 7.05 1c81A1 GLY 331 HA2 -0.07 0.17 0.07 -0.51 4.01 3.66 1c81A1 GLY 331 HA3 -0.06 0.15 -0.10 -0.51 4.01 3.49 1c81A1 VAL 332 H -0.06 0.76 0.26 -0.55 8.24 8.65 1c81A1 VAL 332 HA -0.02 0.05 0.42 -0.75 4.13 3.82 1c81A1 VAL 332 HB -0.08 0.14 0.14 -0.04 2.12 2.28 1c81A1 VAL 332 HG13 -0.47 -0.01 -0.07 -0.04 0.97 0.38 1c81A1 VAL 332 HG23 0.06 -0.01 0.06 -0.04 0.95 1.01 1c81A1 CYS 333 H -0.07 0.43 -0.36 -0.55 8.50 7.95 1c81A1 CYS 333 HA 0.09 0.18 0.63 -0.75 4.58 4.73 1c81A1 CYS 333 HB2 -0.03 0.12 0.01 -0.04 2.97 3.04 1c81A1 CYS 333 HB3 0.14 -0.08 0.08 -0.04 2.97 3.07 1c81A1 GLU 334 H -0.06 0.40 -0.54 -0.55 8.60 7.85 1c81A1 GLU 334 HA -0.09 -0.09 0.34 -0.75 4.29 3.69 1c81A1 GLU 334 HB2 -0.04 0.19 0.04 -0.04 2.09 2.23 1c81A1 GLU 334 HB3 -0.05 -0.08 -0.01 -0.04 1.99 1.81 1c81A1 GLU 334 HG2 -0.14 -0.13 -0.15 -0.04 2.34 1.88 1c81A1 GLU 334 HG3 -0.08 0.10 0.04 -0.04 2.34 2.36 1c81A1 GLU 335 H -0.03 0.43 0.27 -0.55 8.60 8.74 1c81A1 GLU 335 HA 0.01 0.11 0.27 -0.75 4.29 3.93 1c81A1 GLU 335 HB2 0.00 0.19 -0.23 -0.04 2.09 2.02 1c81A1 GLU 335 HB3 0.01 -0.02 0.15 -0.04 1.99 2.09 1c81A1 GLU 335 HG2 0.00 0.00 -0.10 -0.04 2.34 2.20 1c81A1 GLU 335 HG3 -0.01 -0.15 -0.13 -0.04 2.34 2.01 1c81A1 MET 336 H 0.04 0.25 -0.16 -0.55 8.47 8.04 1c81A1 MET 336 HA 0.07 0.16 0.85 -0.75 4.52 4.86 1c81A1 MET 336 HB2 0.12 0.17 0.01 -0.04 2.15 2.40 1c81A1 MET 336 HB3 0.14 -0.10 0.05 -0.04 2.03 2.07 1c81A1 MET 336 HG2 0.10 -0.03 -0.12 -0.04 2.63 2.53 1c81A1 MET 336 HG3 0.08 0.19 -0.38 -0.04 2.56 2.41 1c81A1 MET 336 HE3 0.19 0.01 -0.10 -0.04 2.10 2.15 1c81A1 THR 337 H 0.09 0.05 0.19 -0.55 8.28 8.06 1c81A1 THR 337 HA 0.18 0.41 0.88 -0.75 4.39 5.11 1c81A1 THR 337 HB 0.20 -0.05 0.21 -0.04 4.32 4.64 1c81A1 THR 337 HG23 0.10 0.09 -0.03 -0.04 1.22 1.34 1c81A1 TYR 338 H 0.73 0.30 0.19 -0.55 8.29 8.96 1c81A1 TYR 338 HA 0.14 0.11 0.41 -0.75 4.56 4.47 1c81A1 TYR 338 HB2 0.08 0.05 0.05 -0.04 3.06 3.21 1c81A1 TYR 338 HB3 0.11 0.07 0.14 -0.04 2.98 3.26 1c81A1 TYR 338 HD2 0.03 -0.01 0.12 -0.04 7.15 7.24 1c81A1 TYR 338 HE2 0.01 0.06 0.04 -0.04 6.85 6.92 1c81A1 GLU 339 H -0.64 0.08 -0.17 -0.55 8.60 7.33 1c81A1 GLU 339 HA -0.38 0.14 0.39 -0.75 4.29 3.68 1c81A1 GLU 339 HB2 -0.35 -0.05 0.10 -0.04 2.09 1.76 1c81A1 GLU 339 HB3 -0.28 0.06 -0.01 -0.04 1.99 1.72 1c81A1 GLU 339 HG2 -1.54 -0.05 0.04 -0.04 2.34 0.75 1c81A1 GLU 339 HG3 -0.44 0.06 0.02 -0.04 2.34 1.94 1c81A1 GLU 340 H -0.07 0.04 -0.11 -0.55 8.60 7.91 1c81A1 GLU 340 HA -0.06 0.06 0.33 -0.75 4.29 3.86 1c81A1 GLU 340 HB2 0.09 -0.11 0.19 -0.04 2.09 2.23 1c81A1 GLU 340 HB3 0.21 0.09 0.07 -0.04 1.99 2.31 1c81A1 GLU 340 HG2 0.10 0.06 0.07 -0.04 2.34 2.53 1c81A1 GLU 340 HG3 0.00 -0.07 0.09 -0.04 2.34 2.33 1c81A1 ILE 341 H 0.07 0.45 -0.41 -0.55 8.25 7.82 1c81A1 ILE 341 HA 0.30 0.02 0.28 -0.75 4.18 4.03 1c81A1 ILE 341 HB 0.21 0.12 0.08 -0.04 1.89 2.26 1c81A1 ILE 341 HG12 0.26 -0.03 -0.04 -0.04 1.49 1.64 1c81A1 ILE 341 HG13 0.19 0.19 -0.07 -0.04 1.21 1.49 1c81A1 ILE 341 HG23 0.40 -0.01 -0.14 -0.04 0.93 1.15 1c81A1 ILE 341 HD13 0.30 -0.01 -0.12 -0.04 0.88 1.01 1c81A1 GLN 342 H -0.19 0.46 -0.11 -0.55 8.47 8.07 1c81A1 GLN 342 HA -0.22 0.02 0.25 -0.75 4.36 3.66 1c81A1 GLN 342 HB2 -0.34 0.07 0.15 -0.04 2.15 1.99 1c81A1 GLN 342 HB3 -0.33 -0.04 0.00 -0.04 2.02 1.61 1c81A1 GLN 342 HG2 -1.48 -0.04 0.02 -0.04 2.40 0.86 1c81A1 GLN 342 HG3 -1.30 0.06 0.08 -0.04 2.39 1.19 1c81A1 GLN 342 HE21 -0.19 -0.04 -0.04 -0.04 6.97 6.66 1c81A1 GLN 342 HE22 -0.29 0.02 -0.02 -0.04 7.69 7.35 1c81A1 GLU 343 H -0.18 0.48 -0.28 -0.55 8.60 8.06 1c81A1 GLU 343 HA -0.20 0.05 0.52 -0.75 4.29 3.90 1c81A1 GLU 343 HB2 -0.27 -0.03 0.03 -0.04 2.09 1.78 1c81A1 GLU 343 HB3 -0.47 0.01 0.19 -0.04 1.99 1.67 1c81A1 GLU 343 HG2 -0.68 0.03 -0.20 -0.04 2.34 1.45 1c81A1 GLU 343 HG3 -0.28 -0.02 -0.01 -0.04 2.34 2.00 1c81A1 HIS 344 H -0.26 0.61 0.13 -0.55 8.41 8.35 1c81A1 HIS 344 HA -0.21 0.07 0.53 -0.75 4.63 4.27 1c81A1 HIS 344 HB2 -0.23 0.06 0.06 -0.04 3.26 3.12 1c81A1 HIS 344 HB3 -0.42 -0.04 0.11 -0.04 3.20 2.81 1c81A1 HIS 344 HD2 -0.02 -0.03 0.08 -0.04 6.97 6.95 1c81A1 HIS 344 HE1 -0.05 -0.01 -0.01 -0.04 7.75 7.64 1c81A1 TYR 345 H 0.04 0.51 -0.33 -0.55 8.29 7.95 1c81A1 TYR 345 HA 0.08 0.08 0.77 -0.75 4.56 4.74 1c81A1 TYR 345 HB2 0.14 0.12 0.15 -0.04 3.06 3.43 1c81A1 TYR 345 HB3 0.13 -0.22 0.16 -0.04 2.98 3.01 1c81A1 TYR 345 HD2 0.12 -0.06 -0.01 -0.04 7.15 7.16 1c81A1 TYR 345 HE2 0.07 0.02 -0.04 -0.04 6.85 6.86 1c81A1 PRO 346 HA 0.05 0.08 0.48 -0.51 4.44 4.53 1c81A1 PRO 346 HB2 0.02 -0.06 0.04 -0.04 2.28 2.24 1c81A1 PRO 346 HB3 -0.03 0.25 0.20 -0.04 2.02 2.40 1c81A1 PRO 346 HG2 0.03 -0.17 0.09 -0.04 2.03 1.95 1c81A1 PRO 346 HG3 -0.01 0.08 0.08 -0.04 2.03 2.13 1c81A1 PRO 346 HD2 -0.00 0.11 -0.19 -0.04 3.68 3.56 1c81A1 PRO 346 HD3 -0.05 0.52 -0.23 -0.04 3.65 3.85 1c81A1 GLU 347 H 0.10 0.16 -0.15 -0.55 8.60 8.16 1c81A1 GLU 347 HA 0.07 0.09 0.42 -0.75 4.29 4.12 1c81A1 GLU 347 HB2 0.11 -0.03 0.09 -0.04 2.09 2.22 1c81A1 GLU 347 HB3 0.07 0.03 0.05 -0.04 1.99 2.09 1c81A1 GLU 347 HG2 0.07 0.02 0.08 -0.04 2.34 2.46 1c81A1 GLU 347 HG3 0.06 0.04 0.04 -0.04 2.34 2.44 1c81A1 GLU 348 H 0.17 0.12 -0.11 -0.55 8.60 8.24 1c81A1 GLU 348 HA 0.11 0.02 0.28 -0.75 4.29 3.94 1c81A1 GLU 348 HB2 0.20 0.07 0.10 -0.04 2.09 2.42 1c81A1 GLU 348 HB3 0.10 0.03 -0.09 -0.04 1.99 1.99 1c81A1 GLU 348 HG2 0.08 0.00 0.05 -0.04 2.34 2.43 1c81A1 GLU 348 HG3 0.21 0.02 0.03 -0.04 2.34 2.56 1c81A1 PHE 349 H 0.22 0.45 -0.40 -0.55 8.34 8.06 1c81A1 PHE 349 HA -0.16 0.00 0.32 -0.75 4.62 4.02 1c81A1 PHE 349 HB2 0.02 0.14 -0.03 -0.04 3.15 3.24 1c81A1 PHE 349 HB3 -0.01 0.11 0.08 -0.04 3.06 3.20 1c81A1 PHE 349 HD2 0.01 0.00 -0.14 -0.04 7.28 7.12 1c81A1 PHE 349 HE2 0.06 -0.03 -0.02 -0.04 7.38 7.35 1c81A1 PHE 349 HZ 0.08 -0.03 -0.02 -0.04 7.32 7.31 1c81A1 ALA 350 H 0.13 0.45 -0.06 -0.55 8.40 8.38 1c81A1 ALA 350 HA 0.03 0.02 0.42 -0.75 4.34 4.06 1c81A1 ALA 350 HB3 0.05 0.02 0.14 -0.04 1.41 1.58 1c81A1 LEU 351 H -0.01 0.63 -0.03 -0.55 8.37 8.42 1c81A1 LEU 351 HA -0.01 -0.03 0.33 -0.75 4.35 3.89 1c81A1 LEU 351 HB2 0.04 0.03 0.04 -0.04 1.64 1.71 1c81A1 LEU 351 HB3 0.03 0.12 0.06 -0.04 1.64 1.81 1c81A1 LEU 351 HG 0.08 -0.04 -0.03 -0.04 1.64 1.61 1c81A1 LEU 351 HD13 0.22 -0.00 -0.12 -0.04 0.93 0.98 1c81A1 LEU 351 HD23 0.04 -0.01 0.04 -0.04 0.89 0.91 1c81A1 ARG 352 H -0.38 0.48 -0.47 -0.55 8.46 7.54 1c81A1 ARG 352 HA -0.42 0.03 0.48 -0.75 4.34 3.67 1c81A1 ARG 352 HB2 -2.07 -0.07 0.02 -0.04 1.90 -0.26 1c81A1 ARG 352 HB3 -0.79 0.19 0.13 -0.04 1.80 1.29 1c81A1 ARG 352 HG2 -0.47 0.02 -0.30 -0.04 1.67 0.88 1c81A1 ARG 352 HG3 -0.48 -0.04 0.01 -0.04 1.67 1.11 1c81A1 ARG 352 HD2 -0.79 -0.06 -0.07 -0.04 3.22 2.26 1c81A1 ARG 352 HD3 -0.68 0.01 -0.06 -0.04 3.22 2.45 1c81A1 ASP 353 H -0.26 0.44 -0.09 -0.55 8.40 7.94 1c81A1 ASP 353 HA -0.14 -0.00 0.36 -0.75 4.63 4.10 1c81A1 ASP 353 HB2 -0.09 0.13 0.18 -0.04 2.71 2.89 1c81A1 ASP 353 HB3 -0.04 -0.06 0.03 -0.04 2.70 2.58 1c81A1 GLN 354 H -0.07 0.27 -0.55 -0.55 8.47 7.57 1c81A1 GLN 354 HA -0.00 0.01 0.40 -0.75 4.36 4.02 1c81A1 GLN 354 HB2 0.01 -0.01 0.14 -0.04 2.15 2.25 1c81A1 GLN 354 HB3 0.01 -0.08 0.01 -0.04 2.02 1.92 1c81A1 GLN 354 HG2 -0.02 0.19 0.06 -0.04 2.40 2.58 1c81A1 GLN 354 HG3 0.01 -0.09 0.02 -0.04 2.39 2.28 1c81A1 GLN 354 HE21 0.01 -0.06 -0.08 -0.04 6.97 6.79 1c81A1 GLN 354 HE22 -0.01 0.09 -0.25 -0.04 7.69 7.48 1c81A1 ASP 355 H 0.02 0.35 -0.00 -0.55 8.40 8.22 1c81A1 ASP 355 HA 0.06 0.13 0.87 -0.75 4.63 4.93 1c81A1 ASP 355 HB2 0.05 0.05 -0.03 -0.04 2.71 2.75 1c81A1 ASP 355 HB3 0.07 0.02 0.09 -0.04 2.70 2.84 1c81A1 LYS 356 H 0.07 0.18 0.11 -0.55 8.42 8.23 1c81A1 LYS 356 HA 0.02 0.25 0.69 -0.75 4.32 4.54 1c81A1 LYS 356 HB2 -0.04 0.01 0.10 -0.04 1.87 1.91 1c81A1 LYS 356 HB3 -0.12 -0.02 0.06 -0.04 1.79 1.66 1c81A1 LYS 356 HG2 0.05 0.05 -0.09 -0.04 1.46 1.44 1c81A1 LYS 356 HG3 0.02 0.01 -0.01 -0.04 1.46 1.44 1c81A1 LYS 356 HD2 -0.15 -0.07 -0.03 -0.04 1.69 1.40 1c81A1 LYS 356 HD3 -0.12 0.21 -0.11 -0.04 1.68 1.61 1c81A1 LYS 356 HE2 -0.00 0.14 0.00 -0.04 2.99 3.08 1c81A1 LYS 356 HE3 0.10 -0.03 -0.03 -0.04 2.99 2.99 1c81A1 TYR 357 H 0.16 0.09 0.07 -0.55 8.29 8.05 1c81A1 TYR 357 HA 0.03 0.10 0.58 -0.75 4.56 4.51 1c81A1 TYR 357 HB2 -0.04 0.37 0.12 -0.04 3.06 3.47 1c81A1 TYR 357 HB3 0.01 -0.08 0.03 -0.04 2.98 2.91 1c81A1 TYR 357 HD2 -0.02 0.07 -0.07 -0.04 7.15 7.09 1c81A1 TYR 357 HE2 0.04 0.05 -0.06 -0.04 6.85 6.84 1c81A1 ARG 358 H 0.14 0.08 -0.23 -0.55 8.46 7.90 1c81A1 ARG 358 HA -0.05 0.10 0.80 -0.75 4.34 4.44 1c81A1 ARG 358 HB2 0.08 0.04 -0.01 -0.04 1.90 1.98 1c81A1 ARG 358 HB3 0.04 0.02 0.11 -0.04 1.80 1.93 1c81A1 ARG 358 HG2 0.17 0.01 -0.08 -0.04 1.67 1.73 1c81A1 ARG 358 HG3 0.26 -0.09 -0.11 -0.04 1.67 1.68 1c81A1 ARG 358 HD2 0.09 0.02 -0.02 -0.04 3.22 3.27 1c81A1 ARG 358 HD3 0.07 0.02 -0.01 -0.04 3.22 3.27 1c81A1 TYR 359 H 0.12 0.16 -0.49 -0.55 8.29 7.53 1c81A1 TYR 359 HA -0.06 0.06 0.52 -0.75 4.56 4.31 1c81A1 TYR 359 HB2 -0.09 0.32 0.20 -0.04 3.06 3.46 1c81A1 TYR 359 HB3 -0.10 0.02 0.16 -0.04 2.98 3.02 1c81A1 TYR 359 HD2 -0.26 -0.00 -0.16 -0.04 7.15 6.69 1c81A1 TYR 359 HE2 -1.01 -0.07 -0.13 -0.04 6.85 5.61 1c81A1 ARG 360 H -0.68 0.22 0.11 -0.55 8.46 7.57 1c81A1 ARG 360 HA -0.34 0.17 0.64 -0.75 4.34 4.05 1c81A1 ARG 360 HB2 -0.19 -0.06 -0.15 -0.04 1.90 1.46 1c81A1 ARG 360 HB3 -0.24 -0.01 0.06 -0.04 1.80 1.58 1c81A1 ARG 360 HG2 -0.15 0.20 -0.34 -0.04 1.67 1.34 1c81A1 ARG 360 HG3 -0.12 -0.20 -0.26 -0.04 1.67 1.04 1c81A1 ARG 360 HD2 -0.09 -0.05 -0.01 -0.04 3.22 3.03 1c81A1 ARG 360 HD3 -0.08 0.19 0.10 -0.04 3.22 3.40 1c81A1 TYR 361 H -0.07 0.30 -0.05 -0.55 8.29 7.92 1c81A1 TYR 361 HA -0.17 0.09 0.33 -0.75 4.56 4.06 1c81A1 TYR 361 HB2 -0.10 -0.04 -0.13 -0.04 3.06 2.74 1c81A1 TYR 361 HB3 -0.07 0.11 -0.15 -0.04 2.98 2.82 1c81A1 TYR 361 HD2 0.01 0.09 0.04 -0.04 7.15 7.24 1c81A1 TYR 361 HE2 0.08 -0.01 -0.05 -0.04 6.85 6.83 1c81A1 PRO 362 HA -0.05 0.08 0.50 -0.51 4.44 4.46 1c81A1 PRO 362 HB2 -0.12 -0.05 0.16 -0.04 2.28 2.23 1c81A1 PRO 362 HB3 -0.04 0.07 0.11 -0.04 2.02 2.12 1c81A1 PRO 362 HG2 -0.24 0.05 0.10 -0.04 2.03 1.89 1c81A1 PRO 362 HG3 -0.03 0.08 0.10 -0.04 2.03 2.14 1c81A1 PRO 362 HD2 -0.00 0.05 0.19 -0.04 3.68 3.88 1c81A1 PRO 362 HD3 0.06 0.16 0.19 -0.04 3.65 4.02 1c81A1 LYS 363 H -0.04 0.19 0.22 -0.55 8.42 8.24 1c81A1 LYS 363 HA -0.03 0.05 0.33 -0.75 4.32 3.91 1c81A1 LYS 363 HB2 -0.03 0.14 0.15 -0.04 1.87 2.09 1c81A1 LYS 363 HB3 -0.03 -0.01 0.20 -0.04 1.79 1.91 1c81A1 LYS 363 HG2 -0.01 -0.07 -0.18 -0.04 1.46 1.16 1c81A1 LYS 363 HG3 -0.01 0.03 -0.07 -0.04 1.46 1.37 1c81A1 LYS 363 HD2 -0.02 0.01 0.06 -0.04 1.69 1.70 1c81A1 LYS 363 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1c81A1 LYS 363 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.95 1c81A1 LYS 363 HE3 -0.01 0.01 0.02 -0.04 2.99 2.96 1c81A1 GLY 364 H -0.04 0.52 -0.25 -0.55 8.43 8.11 1c81A1 GLY 364 HA2 -0.05 0.12 0.80 -0.51 4.01 4.36 1c81A1 GLY 364 HA3 -0.05 0.02 0.07 -0.51 4.01 3.55 1c81A1 GLU 365 H -0.06 0.36 0.26 -0.55 8.60 8.61 1c81A1 GLU 365 HA -0.07 0.25 0.99 -0.75 4.29 4.71 1c81A1 GLU 365 HB2 -0.07 -0.10 0.19 -0.04 2.09 2.07 1c81A1 GLU 365 HB3 -0.06 0.07 -0.01 -0.04 1.99 1.95 1c81A1 GLU 365 HG2 -0.08 -0.05 0.22 -0.04 2.34 2.39 1c81A1 GLU 365 HG3 -0.09 0.04 -0.03 -0.04 2.34 2.21 1c81A1 SER 366 H -0.09 0.03 0.23 -0.55 8.46 8.07 1c81A1 SER 366 HA -0.07 0.36 0.94 -0.75 4.49 4.96 1c81A1 SER 366 HB2 -0.11 0.18 -0.04 -0.04 3.95 3.94 1c81A1 SER 366 HB3 -0.15 0.06 -0.35 -0.04 3.93 3.45 1c81A1 TYR 367 H 0.01 0.44 0.22 -0.55 8.29 8.41 1c81A1 TYR 367 HA -0.09 0.02 0.42 -0.75 4.56 4.15 1c81A1 TYR 367 HB2 -0.30 0.16 0.30 -0.04 3.06 3.17 1c81A1 TYR 367 HB3 -0.19 0.01 0.04 -0.04 2.98 2.80 1c81A1 TYR 367 HD2 -0.00 0.11 0.07 -0.04 7.15 7.28 1c81A1 TYR 367 HE2 -0.00 0.05 0.03 -0.04 6.85 6.89 1c81A1 GLU 368 H -0.38 0.29 -0.10 -0.55 8.60 7.87 1c81A1 GLU 368 HA -0.31 0.09 0.36 -0.75 4.29 3.68 1c81A1 GLU 368 HB2 -0.46 0.18 0.10 -0.04 2.09 1.87 1c81A1 GLU 368 HB3 -0.16 -0.08 0.08 -0.04 1.99 1.79 1c81A1 GLU 368 HG2 0.00 -0.00 -0.12 -0.04 2.34 2.18 1c81A1 GLU 368 HG3 0.12 0.00 0.02 -0.04 2.34 2.44 1c81A1 ASP 369 H -0.11 0.03 -0.15 -0.55 8.40 7.62 1c81A1 ASP 369 HA -0.03 0.08 0.38 -0.75 4.63 4.31 1c81A1 ASP 369 HB2 -0.08 -0.04 0.23 -0.04 2.71 2.78 1c81A1 ASP 369 HB3 -0.05 0.06 0.05 -0.04 2.70 2.73 1c81A1 LEU 370 H -0.08 0.57 -0.16 -0.55 8.37 8.15 1c81A1 LEU 370 HA -0.03 -0.00 0.36 -0.75 4.35 3.92 1c81A1 LEU 370 HB2 -0.10 -0.08 0.06 -0.04 1.64 1.47 1c81A1 LEU 370 HB3 -0.06 0.16 0.13 -0.04 1.64 1.82 1c81A1 LEU 370 HG 0.01 0.05 -0.20 -0.04 1.64 1.47 1c81A1 LEU 370 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 1c81A1 LEU 370 HD23 -0.10 -0.04 -0.21 -0.04 0.89 0.50 1c81A1 VAL 371 H 0.01 0.50 -0.25 -0.55 8.24 7.95 1c81A1 VAL 371 HA 0.07 0.00 0.36 -0.75 4.13 3.81 1c81A1 VAL 371 HB 0.10 0.17 0.21 -0.04 2.12 2.56 1c81A1 VAL 371 HG13 0.12 -0.01 -0.11 -0.04 0.97 0.92 1c81A1 VAL 371 HG23 0.23 0.11 0.04 -0.04 0.95 1.30 1c81A1 GLN 372 H 0.02 0.40 -0.09 -0.55 8.47 8.26 1c81A1 GLN 372 HA 0.03 0.01 0.40 -0.75 4.36 4.05 1c81A1 GLN 372 HB2 0.02 -0.04 0.13 -0.04 2.15 2.22 1c81A1 GLN 372 HB3 0.01 0.21 0.26 -0.04 2.02 2.46 1c81A1 GLN 372 HG2 0.00 -0.05 0.00 -0.04 2.40 2.32 1c81A1 GLN 372 HG3 0.01 0.02 -0.31 -0.04 2.39 2.07 1c81A1 GLN 372 HE21 0.01 -0.00 0.00 -0.04 6.97 6.94 1c81A1 GLN 372 HE22 0.01 -0.02 0.00 -0.04 7.69 7.64 1c81A1 ARG 373 H 0.01 0.49 -0.07 -0.55 8.46 8.34 1c81A1 ARG 373 HA 0.02 -0.03 0.37 -0.75 4.34 3.95 1c81A1 ARG 373 HB2 -0.00 -0.07 0.09 -0.04 1.90 1.88 1c81A1 ARG 373 HB3 0.00 0.10 0.18 -0.04 1.80 2.04 1c81A1 ARG 373 HG2 0.03 0.19 -0.04 -0.04 1.67 1.82 1c81A1 ARG 373 HG3 0.03 -0.10 0.10 -0.04 1.67 1.66 1c81A1 ARG 373 HD2 0.01 -0.03 0.02 -0.04 3.22 3.17 1c81A1 ARG 373 HD3 -0.01 -0.05 0.00 -0.04 3.22 3.13 1c81A1 LEU 374 H 0.02 0.53 -0.29 -0.55 8.37 8.09 1c81A1 LEU 374 HA 0.04 0.00 0.53 -0.75 4.35 4.16 1c81A1 LEU 374 HB2 0.02 0.15 0.10 -0.04 1.64 1.87 1c81A1 LEU 374 HB3 -0.01 -0.10 0.04 -0.04 1.64 1.53 1c81A1 LEU 374 HG 0.04 0.08 -0.03 -0.04 1.64 1.68 1c81A1 LEU 374 HD13 0.05 -0.04 -0.05 -0.04 0.93 0.85 1c81A1 LEU 374 HD23 0.05 -0.04 -0.08 -0.04 0.89 0.78 1c81A1 GLU 375 H 0.02 0.53 -0.29 -0.55 8.60 8.32 1c81A1 GLU 375 HA -0.04 -0.01 0.36 -0.75 4.29 3.84 1c81A1 GLU 375 HB2 0.01 0.05 0.20 -0.04 2.09 2.30 1c81A1 GLU 375 HB3 0.02 0.08 0.18 -0.04 1.99 2.23 1c81A1 GLU 375 HG2 0.02 -0.05 -0.21 -0.04 2.34 2.06 1c81A1 GLU 375 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 1c81A1 PRO 376 HA 0.08 0.06 0.40 -0.51 4.44 4.48 1c81A1 PRO 376 HB2 0.19 -0.00 -0.03 -0.04 2.28 2.40 1c81A1 PRO 376 HB3 0.09 0.02 0.08 -0.04 2.02 2.17 1c81A1 PRO 376 HG2 0.14 -0.04 0.05 -0.04 2.03 2.14 1c81A1 PRO 376 HG3 0.09 0.01 0.07 -0.04 2.03 2.16 1c81A1 PRO 376 HD2 0.05 0.26 -0.19 -0.04 3.68 3.76 1c81A1 PRO 376 HD3 0.05 0.09 0.10 -0.04 3.65 3.84 1c81A1 VAL 377 H 0.08 0.25 -0.33 -0.55 8.24 7.68 1c81A1 VAL 377 HA -0.13 0.01 0.34 -0.75 4.13 3.60 1c81A1 VAL 377 HB -0.01 0.13 0.04 -0.04 2.12 2.25 1c81A1 VAL 377 HG13 -0.25 -0.02 -0.10 -0.04 0.97 0.57 1c81A1 VAL 377 HG23 0.13 -0.00 -0.06 -0.04 0.95 0.97 1c81A1 ILE 378 H -0.05 0.64 -0.05 -0.55 8.25 8.24 1c81A1 ILE 378 HA -0.05 0.01 0.36 -0.75 4.18 3.74 1c81A1 ILE 378 HB -0.29 0.10 0.12 -0.04 1.89 1.78 1c81A1 ILE 378 HG12 -0.33 -0.07 -0.02 -0.04 1.49 1.02 1c81A1 ILE 378 HG13 -0.17 0.28 0.01 -0.04 1.21 1.29 1c81A1 ILE 378 HG23 -1.11 -0.00 -0.08 -0.04 0.93 -0.31 1c81A1 ILE 378 HD13 -0.48 -0.02 -0.09 -0.04 0.88 0.25 1c81A1 MET 379 H -0.01 0.55 -0.09 -0.55 8.47 8.38 1c81A1 MET 379 HA 0.04 0.03 0.28 -0.75 4.52 4.11 1c81A1 MET 379 HB2 0.07 0.05 0.12 -0.04 2.15 2.36 1c81A1 MET 379 HB3 0.07 -0.03 -0.03 -0.04 2.03 2.00 1c81A1 MET 379 HG2 0.03 -0.02 0.01 -0.04 2.63 2.61 1c81A1 MET 379 HG3 0.01 0.16 0.02 -0.04 2.56 2.71 1c81A1 MET 379 HE3 0.04 -0.01 -0.14 -0.04 2.10 1.95 1c81A1 GLU 380 H 0.15 0.43 -0.25 -0.55 8.60 8.39 1c81A1 GLU 380 HA 0.21 0.07 0.45 -0.75 4.29 4.27 1c81A1 GLU 380 HB2 0.32 -0.02 0.06 -0.04 2.09 2.41 1c81A1 GLU 380 HB3 0.29 0.04 0.07 -0.04 1.99 2.35 1c81A1 GLU 380 HG2 0.47 -0.07 -0.05 -0.04 2.34 2.64 1c81A1 GLU 380 HG3 0.64 0.01 -0.16 -0.04 2.34 2.79 1c81A1 LEU 381 H 0.20 0.53 -0.13 -0.55 8.37 8.42 1c81A1 LEU 381 HA -0.11 -0.02 0.40 -0.75 4.35 3.87 1c81A1 LEU 381 HB2 0.04 -0.01 0.08 -0.04 1.64 1.71 1c81A1 LEU 381 HB3 0.13 0.06 0.17 -0.04 1.64 1.96 1c81A1 LEU 381 HG -0.13 0.06 -0.18 -0.04 1.64 1.35 1c81A1 LEU 381 HD13 -0.64 -0.02 -0.04 -0.04 0.93 0.19 1c81A1 LEU 381 HD23 0.13 -0.03 -0.09 -0.04 0.89 0.85 1c81A1 GLU 382 H 0.13 0.70 -0.10 -0.55 8.60 8.77 1c81A1 GLU 382 HA 0.10 0.09 0.43 -0.75 4.29 4.15 1c81A1 GLU 382 HB2 0.24 -0.01 0.06 -0.04 2.09 2.34 1c81A1 GLU 382 HB3 0.14 0.02 0.02 -0.04 1.99 2.13 1c81A1 GLU 382 HG2 0.16 0.00 0.15 -0.04 2.34 2.61 1c81A1 GLU 382 HG3 0.34 0.00 0.06 -0.04 2.34 2.69 1c81A1 ARG 383 H 0.09 0.25 -0.86 -0.55 8.46 7.39 1c81A1 ARG 383 HA 0.06 0.13 0.72 -0.75 4.34 4.49 1c81A1 ARG 383 HB2 0.07 -0.10 0.16 -0.04 1.90 1.99 1c81A1 ARG 383 HB3 0.08 0.01 -0.15 -0.04 1.80 1.70 1c81A1 ARG 383 HG2 0.14 0.16 0.04 -0.04 1.67 1.97 1c81A1 ARG 383 HG3 0.13 -0.04 -0.07 -0.04 1.67 1.64 1c81A1 ARG 383 HD2 0.08 -0.07 0.01 -0.04 3.22 3.20 1c81A1 ARG 383 HD3 0.09 0.03 -0.04 -0.04 3.22 3.27 1c81A1 GLN 384 H 0.02 0.36 0.03 -0.55 8.47 8.33 1c81A1 GLN 384 HA 0.07 0.08 0.79 -0.75 4.36 4.56 1c81A1 GLN 384 HB2 0.01 0.13 0.12 -0.04 2.15 2.38 1c81A1 GLN 384 HB3 -0.06 -0.02 -0.07 -0.04 2.02 1.83 1c81A1 GLN 384 HG2 0.24 0.04 -0.04 -0.04 2.40 2.60 1c81A1 GLN 384 HG3 0.47 -0.05 -0.06 -0.04 2.39 2.70 1c81A1 GLN 384 HE21 0.08 0.04 0.04 -0.04 6.97 7.09 1c81A1 GLN 384 HE22 -0.02 0.10 -0.11 -0.04 7.69 7.61 1c81A1 GLU 385 H 0.01 0.05 0.07 -0.55 8.60 8.19 1c81A1 GLU 385 HA -0.02 0.23 0.87 -0.75 4.29 4.62 1c81A1 GLU 385 HB2 0.01 -0.03 0.27 -0.04 2.09 2.30 1c81A1 GLU 385 HB3 -0.01 0.04 0.17 -0.04 1.99 2.15 1c81A1 GLU 385 HG2 0.02 -0.04 -0.03 -0.04 2.34 2.25 1c81A1 GLU 385 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 1c81A1 ASN 386 H -0.01 0.18 0.23 -0.55 8.53 8.38 1c81A1 ASN 386 HA -0.02 0.31 0.91 -0.75 4.76 5.21 1c81A1 ASN 386 HB2 -0.01 0.21 0.18 -0.04 2.88 3.22 1c81A1 ASN 386 HB3 -0.01 -0.11 -0.02 -0.04 2.79 2.60 1c81A1 ASN 386 HD21 0.02 0.01 0.07 -0.04 7.03 7.08 1c81A1 ASN 386 HD22 -0.00 0.07 0.02 -0.04 7.74 7.78 1c81A1 VAL 387 H -0.08 0.51 0.37 -0.55 8.24 8.50 1c81A1 VAL 387 HA -0.20 0.21 1.11 -0.75 4.13 4.50 1c81A1 VAL 387 HB -0.45 -0.01 0.04 -0.04 2.12 1.65 1c81A1 VAL 387 HG13 -1.23 -0.02 -0.17 -0.04 0.97 -0.50 1c81A1 VAL 387 HG23 -0.40 0.04 -0.33 -0.04 0.95 0.22 1c81A1 LEU 388 H -0.15 0.74 0.32 -0.55 8.37 8.73 1c81A1 LEU 388 HA 0.03 0.23 0.97 -0.75 4.35 4.83 1c81A1 LEU 388 HB2 -0.08 -0.01 -0.03 -0.04 1.64 1.48 1c81A1 LEU 388 HB3 -0.03 -0.01 0.14 -0.04 1.64 1.70 1c81A1 LEU 388 HG 0.01 -0.07 -0.22 -0.04 1.64 1.32 1c81A1 LEU 388 HD13 0.05 0.06 -0.11 -0.04 0.93 0.89 1c81A1 LEU 388 HD23 -0.05 -0.00 -0.09 -0.04 0.89 0.71 1c81A1 VAL 389 H -0.05 0.60 0.17 -0.55 8.24 8.41 1c81A1 VAL 389 HA 0.03 0.21 0.99 -0.75 4.13 4.61 1c81A1 VAL 389 HB -0.03 -0.03 0.17 -0.04 2.12 2.19 1c81A1 VAL 389 HG13 0.06 -0.03 -0.19 -0.04 0.97 0.77 1c81A1 VAL 389 HG23 -0.30 0.01 -0.15 -0.04 0.95 0.48 1c81A1 ILE 390 H 0.07 0.65 0.22 -0.55 8.25 8.63 1c81A1 ILE 390 HA 0.04 0.22 0.68 -0.75 4.18 4.36 1c81A1 ILE 390 HB 0.01 -0.04 0.18 -0.04 1.89 2.00 1c81A1 ILE 390 HG12 0.02 0.02 -0.21 -0.04 1.49 1.28 1c81A1 ILE 390 HG13 0.03 0.07 -0.18 -0.04 1.21 1.09 1c81A1 ILE 390 HG23 0.03 -0.02 -0.21 -0.04 0.93 0.69 1c81A1 ILE 390 HD13 -0.04 -0.01 -0.15 -0.04 0.88 0.64 1c81A1 CYS 391 H 0.01 0.61 0.19 -0.55 8.50 8.76 1c81A1 CYS 391 HA -0.17 0.14 0.94 -0.75 4.58 4.73 1c81A1 CYS 391 HB2 0.15 -0.20 0.17 -0.04 2.97 3.06 1c81A1 CYS 391 HB3 0.09 0.09 -0.18 -0.04 2.97 2.93 1c81A1 HIS 392 H 0.16 0.19 0.18 -0.55 8.41 8.39 1c81A1 HIS 392 HA 0.23 0.20 0.88 -0.75 4.63 5.18 1c81A1 HIS 392 HB2 0.05 -0.13 0.02 -0.04 3.26 3.16 1c81A1 HIS 392 HB3 0.08 -0.02 0.19 -0.04 3.20 3.41 1c81A1 HIS 392 HD2 0.06 0.29 -0.01 -0.04 6.97 7.27 1c81A1 HIS 392 HE1 -0.07 -0.10 0.01 -0.04 7.75 7.55 1c81A1 GLN 393 H 0.19 0.14 0.17 -0.55 8.47 8.43 1c81A1 GLN 393 HA 0.08 0.21 0.31 -0.75 4.36 4.21 1c81A1 GLN 393 HB2 0.07 0.07 0.13 -0.04 2.15 2.37 1c81A1 GLN 393 HB3 0.08 -0.11 0.15 -0.04 2.02 2.11 1c81A1 GLN 393 HG2 0.09 -0.01 -0.25 -0.04 2.40 2.18 1c81A1 GLN 393 HG3 0.06 0.08 0.04 -0.04 2.39 2.54 1c81A1 GLN 393 HE21 0.00 -0.08 -0.06 -0.04 6.97 6.79 1c81A1 GLN 393 HE22 0.01 0.56 0.08 -0.04 7.69 8.30 1c81A1 ALA 394 H 0.06 0.02 0.02 -0.55 8.40 7.96 1c81A1 ALA 394 HA 0.18 0.23 0.51 -0.75 4.34 4.51 1c81A1 ALA 394 HB3 -0.23 -0.01 0.07 -0.04 1.41 1.20 1c81A1 VAL 395 H 0.10 -0.04 -0.28 -0.55 8.24 7.47 1c81A1 VAL 395 HA 0.07 0.14 0.39 -0.75 4.13 3.97 1c81A1 VAL 395 HB 0.18 -0.18 0.08 -0.04 2.12 2.15 1c81A1 VAL 395 HG13 0.11 0.05 -0.14 -0.04 0.97 0.95 1c81A1 VAL 395 HG23 0.08 0.02 -0.21 -0.04 0.95 0.80 1c81A1 MET 396 H 0.11 0.54 -0.08 -0.55 8.47 8.50 1c81A1 MET 396 HA 0.09 0.02 0.27 -0.75 4.52 4.15 1c81A1 MET 396 HB2 0.07 -0.02 0.01 -0.04 2.15 2.17 1c81A1 MET 396 HB3 0.08 0.10 0.01 -0.04 2.03 2.18 1c81A1 MET 396 HG2 0.06 0.03 -0.18 -0.04 2.63 2.50 1c81A1 MET 396 HG3 0.06 -0.04 -0.04 -0.04 2.56 2.50 1c81A1 MET 396 HE3 0.02 0.05 -0.06 -0.04 2.10 2.07 1c81A1 ARG 397 H 0.13 0.24 -0.55 -0.55 8.46 7.73 1c81A1 ARG 397 HA 0.09 0.08 0.46 -0.75 4.34 4.21 1c81A1 ARG 397 HB2 0.24 0.04 0.08 -0.04 1.90 2.22 1c81A1 ARG 397 HB3 0.10 0.06 -0.08 -0.04 1.80 1.84 1c81A1 ARG 397 HG2 0.07 -0.03 -0.06 -0.04 1.67 1.60 1c81A1 ARG 397 HG3 0.10 0.13 0.01 -0.04 1.67 1.87 1c81A1 ARG 397 HD2 0.20 -0.13 -0.05 -0.04 3.22 3.20 1c81A1 ARG 397 HD3 0.00 0.10 -0.00 -0.04 3.22 3.29 1c81A1 CYS 398 H 0.15 0.36 -0.14 -0.55 8.50 8.33 1c81A1 CYS 398 HA 0.14 0.03 0.42 -0.75 4.58 4.41 1c81A1 CYS 398 HB2 0.11 0.10 0.16 -0.04 2.97 3.30 1c81A1 CYS 398 HB3 0.10 -0.00 -0.04 -0.04 2.97 2.98 1c81A1 LEU 399 H 0.09 0.47 -0.16 -0.55 8.37 8.23 1c81A1 LEU 399 HA -0.02 0.05 0.34 -0.75 4.35 3.97 1c81A1 LEU 399 HB2 0.13 0.03 0.05 -0.04 1.64 1.81 1c81A1 LEU 399 HB3 0.25 0.03 -0.06 -0.04 1.64 1.81 1c81A1 LEU 399 HG 0.07 0.09 -0.04 -0.04 1.64 1.73 1c81A1 LEU 399 HD13 0.08 -0.02 -0.12 -0.04 0.93 0.83 1c81A1 LEU 399 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.76 1c81A1 LEU 400 H 0.13 0.53 -0.16 -0.55 8.37 8.32 1c81A1 LEU 400 HA 0.22 0.02 0.29 -0.75 4.35 4.12 1c81A1 LEU 400 HB2 0.10 0.20 0.15 -0.04 1.64 2.05 1c81A1 LEU 400 HB3 0.09 -0.01 0.13 -0.04 1.64 1.80 1c81A1 LEU 400 HG 0.07 -0.02 -0.19 -0.04 1.64 1.46 1c81A1 LEU 400 HD13 0.08 -0.01 -0.05 -0.04 0.93 0.90 1c81A1 LEU 400 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.78 1c81A1 ALA 401 H 0.08 0.65 -0.21 -0.55 8.40 8.38 1c81A1 ALA 401 HA 0.04 -0.02 0.17 -0.75 4.34 3.77 1c81A1 ALA 401 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 1c81A1 TYR 402 H 0.07 0.41 -0.49 -0.55 8.29 7.73 1c81A1 TYR 402 HA -0.13 -0.02 0.51 -0.75 4.56 4.16 1c81A1 TYR 402 HB2 -0.22 0.00 0.12 -0.04 3.06 2.92 1c81A1 TYR 402 HB3 -0.60 0.21 0.20 -0.04 2.98 2.75 1c81A1 TYR 402 HD2 -1.02 0.01 -0.09 -0.04 7.15 6.00 1c81A1 TYR 402 HE2 -0.10 0.00 -0.05 -0.04 6.85 6.66 1c81A1 PHE 403 H -0.01 0.50 -0.01 -0.55 8.34 8.27 1c81A1 PHE 403 HA -0.04 0.08 0.42 -0.75 4.62 4.33 1c81A1 PHE 403 HB2 0.05 0.04 0.02 -0.04 3.15 3.22 1c81A1 PHE 403 HB3 0.02 -0.04 0.06 -0.04 3.06 3.05 1c81A1 PHE 403 HD2 0.10 0.02 -0.10 -0.04 7.28 7.27 1c81A1 PHE 403 HE2 0.08 -0.04 -0.07 -0.04 7.38 7.30 1c81A1 PHE 403 HZ -0.05 -0.03 -0.07 -0.04 7.32 7.13 1c81A1 LEU 404 H 0.03 0.24 -0.70 -0.55 8.37 7.40 1c81A1 LEU 404 HA 0.05 0.13 0.75 -0.75 4.35 4.53 1c81A1 LEU 404 HB2 0.04 -0.03 -0.18 -0.04 1.64 1.43 1c81A1 LEU 404 HB3 0.04 -0.06 0.04 -0.04 1.64 1.62 1c81A1 LEU 404 HG 0.11 0.18 -0.26 -0.04 1.64 1.63 1c81A1 LEU 404 HD13 0.05 -0.04 -0.16 -0.04 0.93 0.73 1c81A1 LEU 404 HD23 0.07 0.04 -0.22 -0.04 0.89 0.73 1c81A1 ASP 405 H -0.09 0.31 -0.24 -0.55 8.40 7.82 1c81A1 ASP 405 HA -0.11 0.05 0.46 -0.75 4.63 4.27 1c81A1 ASP 405 HB2 -0.08 0.02 -0.04 -0.04 2.71 2.58 1c81A1 ASP 405 HB3 -0.04 -0.02 0.14 -0.04 2.70 2.74 1c81A1 LYS 406 H -0.04 0.39 0.10 -0.55 8.42 8.32 1c81A1 LYS 406 HA -0.02 0.17 0.91 -0.75 4.32 4.62 1c81A1 LYS 406 HB2 -0.00 -0.04 -0.02 -0.04 1.87 1.77 1c81A1 LYS 406 HB3 -0.01 -0.13 0.02 -0.04 1.79 1.63 1c81A1 LYS 406 HG2 0.01 0.06 -0.36 -0.04 1.46 1.13 1c81A1 LYS 406 HG3 0.02 -0.06 -0.13 -0.04 1.46 1.24 1c81A1 LYS 406 HD2 -0.00 -0.14 -0.02 -0.04 1.69 1.48 1c81A1 LYS 406 HD3 -0.00 0.33 -0.19 -0.04 1.68 1.78 1c81A1 LYS 406 HE2 0.02 0.04 -0.10 -0.04 2.99 2.91 1c81A1 LYS 406 HE3 0.02 -0.10 -0.09 -0.04 2.99 2.78 1c81A1 SER 407 H -0.04 0.10 0.15 -0.55 8.46 8.13 1c81A1 SER 407 HA -0.08 0.18 0.49 -0.75 4.49 4.32 1c81A1 SER 407 HB2 -0.05 0.17 0.15 -0.04 3.95 4.18 1c81A1 SER 407 HB3 -0.05 -0.16 0.16 -0.04 3.93 3.84 1c81A1 SER 408 H -0.22 0.20 0.18 -0.55 8.46 8.08 1c81A1 SER 408 HA -0.36 0.15 0.42 -0.75 4.49 3.96 1c81A1 SER 408 HB2 -2.22 -0.02 0.05 -0.04 3.95 1.72 1c81A1 SER 408 HB3 -0.83 0.09 0.10 -0.04 3.93 3.24 1c81A1 ASP 409 H -0.13 -0.03 -0.28 -0.55 8.40 7.41 1c81A1 ASP 409 HA 0.00 0.05 0.45 -0.75 4.63 4.38 1c81A1 ASP 409 HB2 -0.04 0.01 0.09 -0.04 2.71 2.73 1c81A1 ASP 409 HB3 -0.04 -0.09 0.12 -0.04 2.70 2.65 1c81A1 GLU 410 H -0.02 -0.02 -0.11 -0.55 8.60 7.91 1c81A1 GLU 410 HA 0.13 0.12 0.32 -0.75 4.29 4.11 1c81A1 GLU 410 HB2 0.03 0.06 -0.01 -0.04 2.09 2.12 1c81A1 GLU 410 HB3 -0.00 -0.01 0.07 -0.04 1.99 2.00 1c81A1 GLU 410 HG2 -0.02 -0.11 0.13 -0.04 2.34 2.29 1c81A1 GLU 410 HG3 -0.00 0.13 -0.13 -0.04 2.34 2.30 1c81A1 LEU 411 H -0.03 0.42 -0.33 -0.55 8.37 7.89 1c81A1 LEU 411 HA -0.01 -0.00 0.27 -0.75 4.35 3.86 1c81A1 LEU 411 HB2 -0.00 0.06 -0.03 -0.04 1.64 1.63 1c81A1 LEU 411 HB3 -0.03 0.08 0.01 -0.04 1.64 1.66 1c81A1 LEU 411 HG -0.23 -0.01 -0.32 -0.04 1.64 1.04 1c81A1 LEU 411 HD13 0.08 -0.03 -0.31 -0.04 0.93 0.63 1c81A1 LEU 411 HD23 0.29 -0.01 -0.06 -0.04 0.89 1.07 1c81A1 PRO 412 HA -0.58 0.02 0.36 -0.51 4.44 3.73 1c81A1 PRO 412 HB2 -0.66 0.06 -0.04 -0.04 2.28 1.60 1c81A1 PRO 412 HB3 -0.67 -0.02 0.07 -0.04 2.02 1.35 1c81A1 PRO 412 HG2 -0.23 -0.09 -0.12 -0.04 2.03 1.55 1c81A1 PRO 412 HG3 -0.95 -0.05 -0.04 -0.04 2.03 0.95 1c81A1 PRO 412 HD2 -0.07 0.43 -0.22 -0.04 3.68 3.77 1c81A1 PRO 412 HD3 -0.10 0.14 -0.09 -0.04 3.65 3.56 1c81A1 TYR 413 H 0.01 0.62 -0.58 -0.55 8.29 7.79 1c81A1 TYR 413 HA -0.02 0.17 0.92 -0.75 4.56 4.88 1c81A1 TYR 413 HB2 -0.04 0.11 0.05 -0.04 3.06 3.14 1c81A1 TYR 413 HB3 -0.02 -0.07 0.13 -0.04 2.98 2.97 1c81A1 TYR 413 HD2 -0.04 0.04 -0.03 -0.04 7.15 7.09 1c81A1 TYR 413 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.74 1c81A1 LEU 414 H 0.01 0.37 -0.04 -0.55 8.37 8.17 1c81A1 LEU 414 HA 0.05 0.02 0.42 -0.75 4.35 4.08 1c81A1 LEU 414 HB2 0.04 -0.00 0.04 -0.04 1.64 1.67 1c81A1 LEU 414 HB3 0.04 0.02 -0.12 -0.04 1.64 1.53 1c81A1 LEU 414 HG 0.03 0.11 0.04 -0.04 1.64 1.77 1c81A1 LEU 414 HD13 0.04 0.00 -0.03 -0.04 0.93 0.90 1c81A1 LEU 414 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 1c81A1 LYS 415 H 0.02 0.11 0.11 -0.55 8.42 8.11 1c81A1 LYS 415 HA 0.01 0.03 0.36 -0.75 4.32 3.96 1c81A1 LYS 415 HB2 -0.00 -0.01 0.17 -0.04 1.87 1.99 1c81A1 LYS 415 HB3 -0.02 -0.01 0.03 -0.04 1.79 1.75 1c81A1 LYS 415 HG2 0.00 0.04 0.01 -0.04 1.46 1.48 1c81A1 LYS 415 HG3 0.01 0.01 0.08 -0.04 1.46 1.52 1c81A1 LYS 415 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.60 1c81A1 LYS 415 HD3 -0.01 0.00 0.00 -0.04 1.68 1.63 1c81A1 LYS 415 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 1c81A1 LYS 415 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1c81A1 CYS 416 H 0.01 0.19 0.08 -0.55 8.50 8.23 1c81A1 CYS 416 HA -0.00 0.22 0.77 -0.75 4.58 4.82 1c81A1 CYS 416 HB2 0.04 0.02 0.07 -0.04 2.97 3.06 1c81A1 CYS 416 HB3 0.03 -0.11 0.09 -0.04 2.97 2.94 1c81A1 PRO 417 HA -0.07 0.03 0.54 -0.51 4.44 4.43 1c81A1 PRO 417 HB2 -0.14 0.12 0.07 -0.04 2.28 2.29 1c81A1 PRO 417 HB3 -0.10 -0.01 0.07 -0.04 2.02 1.94 1c81A1 PRO 417 HG2 -0.09 0.05 -0.11 -0.04 2.03 1.85 1c81A1 PRO 417 HG3 -0.12 0.04 -0.06 -0.04 2.03 1.85 1c81A1 PRO 417 HD2 -0.04 0.27 -0.28 -0.04 3.68 3.60 1c81A1 PRO 417 HD3 -0.05 0.02 -0.20 -0.04 3.65 3.39 1c81A1 LEU 418 H -0.15 0.07 0.14 -0.55 8.37 7.88 1c81A1 LEU 418 HA -0.20 0.13 0.62 -0.75 4.35 4.15 1c81A1 LEU 418 HB2 -0.29 0.01 0.10 -0.04 1.64 1.42 1c81A1 LEU 418 HB3 -0.41 -0.03 0.05 -0.04 1.64 1.21 1c81A1 LEU 418 HG -0.14 0.02 0.03 -0.04 1.64 1.51 1c81A1 LEU 418 HD13 -0.15 -0.03 0.03 -0.04 0.93 0.74 1c81A1 LEU 418 HD23 -0.30 -0.02 -0.02 -0.04 0.89 0.51 1c81A1 HIS 419 H -0.30 0.17 0.08 -0.55 8.41 7.82 1c81A1 HIS 419 HA -1.32 0.04 0.29 -0.75 4.63 2.89 1c81A1 HIS 419 HB2 0.04 0.14 -0.11 -0.04 3.26 3.30 1c81A1 HIS 419 HB3 -0.09 0.15 0.26 -0.04 3.20 3.48 1c81A1 HIS 419 HD2 -0.62 0.04 0.10 -0.04 6.97 6.46 1c81A1 HIS 419 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.67 1c81A1 THR 420 H -0.07 0.15 -0.55 -0.55 8.28 7.26 1c81A1 THR 420 HA 0.11 0.27 1.11 -0.75 4.39 5.12 1c81A1 THR 420 HB -0.03 0.02 -0.10 -0.04 4.32 4.17 1c81A1 THR 420 HG23 0.01 -0.00 -0.28 -0.04 1.22 0.90 1c81A1 VAL 421 H -0.01 0.69 0.29 -0.55 8.24 8.66 1c81A1 VAL 421 HA 0.05 0.21 1.03 -0.75 4.13 4.67 1c81A1 VAL 421 HB 0.06 -0.05 -0.11 -0.04 2.12 1.99 1c81A1 VAL 421 HG13 -0.31 0.00 0.01 -0.04 0.97 0.63 1c81A1 VAL 421 HG23 0.20 -0.00 -0.32 -0.04 0.95 0.78 1c81A1 LEU 422 H 0.02 0.78 0.29 -0.55 8.37 8.92 1c81A1 LEU 422 HA -0.01 0.12 0.87 -0.75 4.35 4.57 1c81A1 LEU 422 HB2 0.00 0.03 0.26 -0.04 1.64 1.90 1c81A1 LEU 422 HB3 -0.01 -0.02 -0.03 -0.04 1.64 1.53 1c81A1 LEU 422 HG 0.01 0.04 -0.08 -0.04 1.64 1.57 1c81A1 LEU 422 HD13 0.02 0.02 -0.03 -0.04 0.93 0.90 1c81A1 LEU 422 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.72 1c81A1 LYS 423 H -0.06 0.67 0.22 -0.55 8.42 8.70 1c81A1 LYS 423 HA -0.49 0.06 0.65 -0.75 4.32 3.79 1c81A1 LYS 423 HB2 -0.18 -0.01 0.04 -0.04 1.87 1.68 1c81A1 LYS 423 HB3 -0.10 0.03 0.27 -0.04 1.79 1.95 1c81A1 LYS 423 HG2 -0.24 0.01 -0.18 -0.04 1.46 1.00 1c81A1 LYS 423 HG3 -0.77 -0.02 -0.12 -0.04 1.46 0.52 1c81A1 LYS 423 HD2 0.04 -0.00 -0.06 -0.04 1.69 1.63 1c81A1 LYS 423 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.57 1c81A1 LYS 423 HE2 -0.06 0.00 -0.10 -0.04 2.99 2.78 1c81A1 LYS 423 HE3 -0.05 -0.00 -0.10 -0.04 2.99 2.79 1c81A1 LEU 424 H -0.25 0.78 0.35 -0.55 8.37 8.70 1c81A1 LEU 424 HA -0.13 0.24 0.89 -0.75 4.35 4.60 1c81A1 LEU 424 HB2 -0.25 0.08 0.28 -0.04 1.64 1.70 1c81A1 LEU 424 HB3 -0.23 0.00 -0.02 -0.04 1.64 1.35 1c81A1 LEU 424 HG -0.08 0.02 -0.02 -0.04 1.64 1.52 1c81A1 LEU 424 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.77 1c81A1 LEU 424 HD23 -0.02 -0.01 -0.17 -0.04 0.89 0.65 1c81A1 THR 425 H -0.12 0.59 0.29 -0.55 8.28 8.49 1c81A1 THR 425 HA -0.15 0.42 1.07 -0.75 4.39 4.99 1c81A1 THR 425 HB -0.09 -0.11 0.20 -0.04 4.32 4.27 1c81A1 THR 425 HG23 -0.08 0.06 -0.04 -0.04 1.22 1.11 1c81A1 PRO 426 HA -0.12 0.03 0.81 -0.51 4.44 4.66 1c81A1 PRO 426 HB2 -0.05 0.04 0.06 -0.04 2.28 2.29 1c81A1 PRO 426 HB3 -0.08 0.02 0.17 -0.04 2.02 2.09 1c81A1 PRO 426 HG2 -0.09 -0.01 0.15 -0.04 2.03 2.04 1c81A1 PRO 426 HG3 -0.12 0.08 0.06 -0.04 2.03 2.00 1c81A1 PRO 426 HD2 -0.15 0.33 0.24 -0.04 3.68 4.06 1c81A1 PRO 426 HD3 -0.23 0.07 -0.02 -0.04 3.65 3.43 1c81A1 VAL 427 H -0.23 0.24 0.00 -0.55 8.24 7.71 1c81A1 VAL 427 HA -0.14 0.23 0.77 -0.75 4.13 4.23 1c81A1 VAL 427 HB -0.27 -0.10 0.05 -0.04 2.12 1.77 1c81A1 VAL 427 HG13 -0.13 0.06 -0.17 -0.04 0.97 0.69 1c81A1 VAL 427 HG23 -0.75 -0.04 -0.16 -0.04 0.95 -0.05 1c81A1 ALA 428 H -0.10 0.16 0.10 -0.55 8.40 8.02 1c81A1 ALA 428 HA -0.04 0.10 0.28 -0.75 4.34 3.92 1c81A1 ALA 428 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 1c81A1 TYR 429 H -0.36 -0.01 -0.39 -0.55 8.29 6.98 1c81A1 TYR 429 HA -0.01 0.20 0.88 -0.75 4.56 4.88 1c81A1 TYR 429 HB2 -0.01 0.01 0.13 -0.04 3.06 3.15 1c81A1 TYR 429 HB3 -0.01 -0.05 0.02 -0.04 2.98 2.90 1c81A1 TYR 429 HD2 -0.01 0.00 -0.19 -0.04 7.15 6.92 1c81A1 TYR 429 HE2 -0.01 0.06 -0.02 -0.04 6.85 6.85 1c81A1 GLY 430 H -0.26 0.64 -0.08 -0.55 8.43 8.19 1c81A1 GLY 430 HA2 -0.01 0.03 0.33 -0.51 4.01 3.85 1c81A1 GLY 430 HA3 0.06 0.08 0.66 -0.51 4.01 4.31 1c81A1 CYS 431 H -0.03 0.28 0.19 -0.55 8.50 8.39 1c81A1 CYS 431 HA -0.15 -0.04 0.73 -0.75 4.58 4.37 1c81A1 CYS 431 HB2 0.04 0.22 -0.24 -0.04 2.97 2.94 1c81A1 CYS 431 HB3 0.03 0.00 -0.09 -0.04 2.97 2.87 1c81A1 ARG 432 H -0.09 0.53 0.17 -0.55 8.46 8.51 1c81A1 ARG 432 HA 0.03 0.10 0.92 -0.75 4.34 4.64 1c81A1 ARG 432 HB2 -0.04 -0.05 0.02 -0.04 1.90 1.80 1c81A1 ARG 432 HB3 -0.07 0.13 0.22 -0.04 1.80 2.04 1c81A1 ARG 432 HG2 -0.02 0.02 -0.30 -0.04 1.67 1.33 1c81A1 ARG 432 HG3 0.03 -0.01 0.01 -0.04 1.67 1.65 1c81A1 ARG 432 HD2 -0.03 0.02 -0.03 -0.04 3.22 3.15 1c81A1 ARG 432 HD3 0.00 -0.01 -0.06 -0.04 3.22 3.11 1c81A1 VAL 433 H 0.02 0.17 0.14 -0.55 8.24 8.02 1c81A1 VAL 433 HA -0.04 0.33 0.93 -0.75 4.13 4.59 1c81A1 VAL 433 HB 0.01 -0.03 0.01 -0.04 2.12 2.07 1c81A1 VAL 433 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.71 1c81A1 VAL 433 HG23 0.02 0.02 -0.18 -0.04 0.95 0.76 1c81A1 GLU 434 H -0.04 0.37 0.09 -0.55 8.60 8.48 1c81A1 GLU 434 HA 0.01 0.12 0.82 -0.75 4.29 4.48 1c81A1 GLU 434 HB2 -0.02 0.05 -0.07 -0.04 2.09 2.01 1c81A1 GLU 434 HB3 -0.01 -0.05 0.21 -0.04 1.99 2.10 1c81A1 GLU 434 HG2 0.05 0.03 -0.11 -0.04 2.34 2.27 1c81A1 GLU 434 HG3 0.02 -0.00 0.04 -0.04 2.34 2.36 1c81A1 SER 435 H 0.01 0.15 0.04 -0.55 8.46 8.12 1c81A1 SER 435 HA 0.01 0.14 0.71 -0.75 4.49 4.59 1c81A1 SER 435 HB2 0.01 -0.02 0.08 -0.04 3.95 3.98 1c81A1 SER 435 HB3 0.01 0.02 -0.05 -0.04 3.93 3.86 1c81A1 ILE 436 H 0.01 0.61 0.29 -0.55 8.25 8.61 1c81A1 ILE 436 HA 0.03 0.14 0.93 -0.75 4.18 4.53 1c81A1 ILE 436 HB -0.23 -0.07 0.16 -0.04 1.89 1.71 1c81A1 ILE 436 HG12 0.06 0.16 -0.13 -0.04 1.49 1.55 1c81A1 ILE 436 HG13 0.25 -0.03 -0.07 -0.04 1.21 1.32 1c81A1 ILE 436 HG23 -0.26 0.00 -0.10 -0.04 0.93 0.52 1c81A1 ILE 436 HD13 0.13 0.06 -0.24 -0.04 0.88 0.79 1c81A1 TYR 437 H 0.11 0.22 0.13 -0.55 8.29 8.19 1c81A1 TYR 437 HA -0.03 0.23 1.01 -0.75 4.56 5.01 1c81A1 TYR 437 HB2 -0.02 -0.00 -0.07 -0.04 3.06 2.93 1c81A1 TYR 437 HB3 -0.01 -0.02 0.08 -0.04 2.98 3.00 1c81A1 TYR 437 HD2 0.00 0.09 -0.07 -0.04 7.15 7.12 1c81A1 TYR 437 HE2 0.01 -0.01 -0.10 -0.04 6.85 6.71 1c81A1 LEU 438 H 0.02 0.63 0.24 -0.55 8.37 8.71 1c81A1 LEU 438 HA -0.21 0.14 0.91 -0.75 4.35 4.44 1c81A1 LEU 438 HB2 0.11 -0.02 0.14 -0.04 1.64 1.84 1c81A1 LEU 438 HB3 -0.04 -0.00 -0.07 -0.04 1.64 1.49 1c81A1 LEU 438 HG -0.11 0.00 -0.22 -0.04 1.64 1.27 1c81A1 LEU 438 HD13 -0.13 0.01 -0.23 -0.04 0.93 0.54 1c81A1 LEU 438 HD23 -0.19 0.04 -0.20 -0.04 0.89 0.50 1c81A1 ASN 439 H -0.34 0.20 0.08 -0.55 8.53 7.91 1c81A1 ASN 439 HA -0.35 0.07 0.59 -0.75 4.76 4.33 1c81A1 ASN 439 HB2 -0.34 0.01 0.03 -0.04 2.88 2.55 1c81A1 ASN 439 HB3 -0.14 0.00 0.12 -0.04 2.79 2.74 1c81A1 ASN 439 HD21 0.01 -0.02 -0.11 -0.04 7.03 6.86 1c81A1 ASN 439 HD22 -0.02 -0.01 -0.13 -0.04 7.74 7.53 1c81A1 VAL 440 H 0.05 0.30 0.11 -0.55 8.24 8.15 1c81A1 VAL 440 HA 0.02 0.22 0.55 -0.75 4.13 4.16 1c81A1 VAL 440 HB 0.04 -0.05 -0.03 -0.04 2.12 2.05 1c81A1 VAL 440 HG13 -0.00 0.03 -0.40 -0.04 0.97 0.55 1c81A1 VAL 440 HG23 0.05 0.03 -0.02 -0.04 0.95 0.97