============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 13 1.000 11.562 -12.595 7.387 -99.200 -91.000 HIS 20 0.900 14.040 -28.198 22.902 -99.200 -91.000 PHE 26 1.000 11.233 -18.937 12.440 -99.200 -91.000 TYR 47 0.840 5.977 -21.383 12.190 -99.200 -91.000 HIS 69 0.900 8.756 5.409 21.993 -99.200 -91.000 PHE 70 1.000 14.407 -2.930 18.787 -99.200 -91.000 HIS 80 0.900 17.719 -7.426 18.370 -99.200 -91.000 HIS 99 0.900 28.131 -13.313 -8.368 -99.200 -91.000 TRP 110 1.040 21.707 4.983 14.834 -99.200 -91.000 TRP6 110 1.020 19.854 3.737 15.572 -99.200 -91.000 TYR 112 0.840 16.891 4.708 8.161 -99.200 -91.000 TYR 122 0.840 -11.060 11.930 21.578 -99.200 -91.000 PHE 132 1.000 6.284 6.133 13.414 -99.200 -91.000 HIS 171 0.900 -14.558 15.300 15.109 -99.200 -91.000 HIS 174 0.900 -2.689 10.163 7.056 -99.200 -91.000 HIS 189 0.900 -8.994 18.651 7.974 -99.200 -91.000 PHE 204 1.000 3.662 23.339 15.225 -99.200 -91.000 HIS 206 0.900 4.827 32.887 9.938 -99.200 -91.000 TYR 213 0.840 1.751 21.784 1.189 -99.200 -91.000 TRP 229 1.040 12.994 23.465 -4.431 -99.200 -91.000 TRP6 229 1.020 15.232 23.498 -3.718 -99.200 -91.000 TYR 230 0.840 13.974 14.643 -4.355 -99.200 -91.000 PHE 239 1.000 8.672 16.717 -2.668 -99.200 -91.000 PHE 244 1.000 7.993 6.046 -3.379 -99.200 -91.000 TRP 261 1.040 27.234 -1.470 -10.505 -99.200 -91.000 TRP6 261 1.020 25.780 -2.890 -9.282 -99.200 -91.000 PHE 274 1.000 8.069 -2.438 -13.658 -99.200 -91.000 PHE 279 1.000 17.521 3.770 -10.313 -99.200 -91.000 PHE 317 1.000 10.057 10.706 -17.618 -99.200 -91.000 TYR 318 0.840 6.849 6.783 -24.998 -99.200 -91.000 HIS 319 0.900 -0.690 5.377 -17.996 -99.200 -91.000 TRP 331 1.040 7.145 3.047 -26.015 -99.200 -91.000 TRP6 331 1.020 8.275 1.431 -24.690 -99.200 -91.000 PHE 336 1.000 14.610 1.257 -25.474 -99.200 -91.000 TYR 364 0.840 14.791 -7.313 -11.211 -99.200 -91.000 TYR 384 0.840 21.170 -10.347 -21.014 -99.200 -91.000 PHE 393 1.000 13.295 1.440 3.378 -99.200 -91.000 HIS 395 0.900 19.239 0.406 13.158 -99.200 -91.000 HIS 398 0.900 11.485 -2.558 3.928 -99.200 -91.000 PHE 404 1.000 20.615 -10.044 -13.982 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uwvA1 GLN 15 HA -0.02 -0.14 0.25 -0.75 4.36 3.70 1uwvA1 GLN 15 HB2 -0.01 -0.00 0.09 -0.04 2.15 2.19 1uwvA1 GLN 15 HB3 -0.01 -0.03 -0.01 -0.04 2.02 1.93 1uwvA1 GLN 15 HG2 -0.01 0.01 0.05 -0.04 2.40 2.41 1uwvA1 GLN 15 HG3 -0.01 -0.00 0.05 -0.04 2.39 2.38 1uwvA1 GLN 15 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 1uwvA1 GLN 15 HE22 -0.01 -0.00 0.00 -0.04 7.69 7.64 1uwvA1 ILE 16 H -0.01 -0.02 0.13 -0.55 8.25 7.80 1uwvA1 ILE 16 HA 0.00 0.18 0.55 -0.75 4.18 4.15 1uwvA1 ILE 16 HB 0.01 -0.05 0.01 -0.04 1.89 1.81 1uwvA1 ILE 16 HG12 0.01 -0.05 -0.06 -0.04 1.49 1.35 1uwvA1 ILE 16 HG13 0.01 0.03 -0.17 -0.04 1.21 1.04 1uwvA1 ILE 16 HG23 0.00 0.03 -0.21 -0.04 0.93 0.71 1uwvA1 ILE 16 HD13 0.02 -0.00 -0.08 -0.04 0.88 0.77 1uwvA1 ILE 17 H 0.02 0.47 0.36 -0.55 8.25 8.55 1uwvA1 ILE 17 HA 0.07 0.13 0.69 -0.75 4.18 4.31 1uwvA1 ILE 17 HB 0.25 -0.01 0.00 -0.04 1.89 2.09 1uwvA1 ILE 17 HG12 -0.09 -0.01 -0.17 -0.04 1.49 1.18 1uwvA1 ILE 17 HG13 0.01 0.01 -0.03 -0.04 1.21 1.16 1uwvA1 ILE 17 HG23 -0.04 0.03 -0.25 -0.04 0.93 0.63 1uwvA1 ILE 17 HD13 -0.15 -0.00 -0.24 -0.04 0.88 0.44 1uwvA1 THR 18 H 0.10 0.18 0.18 -0.55 8.28 8.20 1uwvA1 THR 18 HA 0.05 0.26 1.06 -0.75 4.39 5.00 1uwvA1 THR 18 HB 0.02 -0.02 0.14 -0.04 4.32 4.42 1uwvA1 THR 18 HG23 0.02 0.00 -0.10 -0.04 1.22 1.10 1uwvA1 VAL 19 H 0.04 0.63 0.37 -0.55 8.24 8.73 1uwvA1 VAL 19 HA 0.02 0.20 0.97 -0.75 4.13 4.57 1uwvA1 VAL 19 HB 0.04 0.02 -0.04 -0.04 2.12 2.10 1uwvA1 VAL 19 HG13 0.14 0.01 -0.39 -0.04 0.97 0.68 1uwvA1 VAL 19 HG23 0.04 0.01 -0.33 -0.04 0.95 0.62 1uwvA1 SER 20 H 0.01 0.24 0.19 -0.55 8.46 8.35 1uwvA1 SER 20 HA 0.01 0.28 0.98 -0.75 4.49 5.00 1uwvA1 SER 20 HB2 -0.00 -0.03 -0.07 -0.04 3.95 3.81 1uwvA1 SER 20 HB3 -0.00 -0.04 0.06 -0.04 3.93 3.91 1uwvA1 VAL 21 H 0.02 0.57 0.14 -0.55 8.24 8.42 1uwvA1 VAL 21 HA 0.00 0.08 0.53 -0.75 4.13 3.99 1uwvA1 VAL 21 HB 0.03 0.16 -0.02 -0.04 2.12 2.25 1uwvA1 VAL 21 HG13 0.03 -0.04 -0.44 -0.04 0.97 0.48 1uwvA1 VAL 21 HG23 0.04 -0.01 -0.31 -0.04 0.95 0.63 1uwvA1 ASN 22 H -0.01 0.70 0.53 -0.55 8.53 9.20 1uwvA1 ASN 22 HA -0.01 0.08 0.62 -0.75 4.76 4.70 1uwvA1 ASN 22 HB2 -0.02 0.07 0.13 -0.04 2.88 3.02 1uwvA1 ASN 22 HB3 -0.01 -0.01 0.02 -0.04 2.79 2.75 1uwvA1 ASN 22 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.93 1uwvA1 ASN 22 HD22 -0.03 0.01 -0.10 -0.04 7.74 7.59 1uwvA1 ASP 23 H -0.00 0.33 0.26 -0.55 8.40 8.44 1uwvA1 ASP 23 HA -0.00 0.19 0.85 -0.75 4.63 4.91 1uwvA1 ASP 23 HB2 -0.01 -0.05 -0.03 -0.04 2.71 2.58 1uwvA1 ASP 23 HB3 -0.00 0.06 -0.20 -0.04 2.70 2.51 1uwvA1 LEU 24 H -0.01 0.26 0.13 -0.55 8.37 8.21 1uwvA1 LEU 24 HA 0.03 0.17 0.84 -0.75 4.35 4.65 1uwvA1 LEU 24 HB2 -0.01 -0.08 0.06 -0.04 1.64 1.56 1uwvA1 LEU 24 HB3 -0.02 0.05 0.09 -0.04 1.64 1.71 1uwvA1 LEU 24 HG -0.01 -0.06 -0.05 -0.04 1.64 1.47 1uwvA1 LEU 24 HD13 -0.04 0.02 -0.13 -0.04 0.93 0.74 1uwvA1 LEU 24 HD23 0.06 0.05 -0.26 -0.04 0.89 0.70 1uwvA1 ASP 25 H 0.05 0.48 0.09 -0.55 8.40 8.47 1uwvA1 ASP 25 HA -0.09 0.15 0.38 -0.75 4.63 4.32 1uwvA1 ASP 25 HB2 -0.08 -0.01 0.10 -0.04 2.71 2.69 1uwvA1 ASP 25 HB3 0.12 0.06 -0.01 -0.04 2.70 2.83 1uwvA1 SER 26 H -0.48 0.14 0.13 -0.55 8.46 7.69 1uwvA1 SER 26 HA -0.23 0.15 0.42 -0.75 4.49 4.08 1uwvA1 SER 26 HB2 -1.25 -0.12 0.16 -0.04 3.95 2.69 1uwvA1 SER 26 HB3 -0.42 0.18 0.03 -0.04 3.93 3.67 1uwvA1 PHE 27 H -0.79 -0.04 -0.34 -0.55 8.34 6.62 1uwvA1 PHE 27 HA -0.00 0.13 0.27 -0.75 4.62 4.26 1uwvA1 PHE 27 HB2 -0.02 -0.04 -0.01 -0.04 3.15 3.04 1uwvA1 PHE 27 HB3 -0.04 0.03 0.09 -0.04 3.06 3.10 1uwvA1 PHE 27 HD2 -0.06 0.05 -0.05 -0.04 7.28 7.18 1uwvA1 PHE 27 HE2 -0.07 0.04 0.00 -0.04 7.38 7.31 1uwvA1 PHE 27 HZ -0.05 0.02 0.01 -0.04 7.32 7.26 1uwvA1 GLY 28 H 0.03 0.35 -0.42 -0.55 8.43 7.84 1uwvA1 GLY 28 HA2 0.10 0.07 0.14 -0.51 4.01 3.80 1uwvA1 GLY 28 HA3 0.18 0.12 0.09 -0.51 4.01 3.90 1uwvA1 GLN 29 H 0.18 0.00 -0.33 -0.55 8.47 7.78 1uwvA1 GLN 29 HA 0.18 0.05 0.77 -0.75 4.36 4.61 1uwvA1 GLN 29 HB2 0.27 -0.09 -0.09 -0.04 2.15 2.21 1uwvA1 GLN 29 HB3 0.23 0.04 -0.28 -0.04 2.02 1.96 1uwvA1 GLN 29 HG2 0.12 0.02 -0.13 -0.04 2.40 2.37 1uwvA1 GLN 29 HG3 0.13 0.06 -0.11 -0.04 2.39 2.43 1uwvA1 GLN 29 HE21 -0.01 -0.03 -0.05 -0.04 6.97 6.84 1uwvA1 GLN 29 HE22 0.09 0.13 -0.07 -0.04 7.69 7.79 1uwvA1 GLY 30 H 0.15 0.41 0.27 -0.55 8.43 8.72 1uwvA1 GLY 30 HA2 0.08 0.13 0.67 -0.51 4.01 4.38 1uwvA1 GLY 30 HA3 0.09 0.05 0.28 -0.51 4.01 3.92 1uwvA1 VAL 31 H 0.02 0.64 0.34 -0.55 8.24 8.70 1uwvA1 VAL 31 HA -0.17 0.28 0.95 -0.75 4.13 4.44 1uwvA1 VAL 31 HB -0.03 -0.13 0.15 -0.04 2.12 2.07 1uwvA1 VAL 31 HG13 -0.24 0.01 -0.05 -0.04 0.97 0.65 1uwvA1 VAL 31 HG23 0.11 0.02 -0.16 -0.04 0.95 0.88 1uwvA1 ALA 32 H -0.15 0.75 0.36 -0.55 8.40 8.81 1uwvA1 ALA 32 HA -0.03 0.08 0.87 -0.75 4.34 4.50 1uwvA1 ALA 32 HB3 -0.01 -0.00 -0.15 -0.04 1.41 1.21 1uwvA1 ARG 33 H -0.01 0.31 0.22 -0.55 8.46 8.43 1uwvA1 ARG 33 HA -0.01 0.36 0.84 -0.75 4.34 4.77 1uwvA1 ARG 33 HB2 -0.01 -0.02 0.05 -0.04 1.90 1.87 1uwvA1 ARG 33 HB3 -0.00 -0.07 -0.12 -0.04 1.80 1.56 1uwvA1 ARG 33 HG2 -0.04 0.08 -0.35 -0.04 1.67 1.32 1uwvA1 ARG 33 HG3 -0.02 -0.01 -0.18 -0.04 1.67 1.42 1uwvA1 ARG 33 HD2 -0.00 -0.03 -0.19 -0.04 3.22 2.95 1uwvA1 ARG 33 HD3 -0.01 0.02 -0.49 -0.04 3.22 2.70 1uwvA1 HIS 34 H 0.08 0.67 0.13 -0.55 8.41 8.75 1uwvA1 HIS 34 HA -0.01 0.07 0.43 -0.75 4.63 4.36 1uwvA1 HIS 34 HB2 -0.01 0.05 -0.05 -0.04 3.26 3.21 1uwvA1 HIS 34 HB3 -0.01 0.03 -0.04 -0.04 3.20 3.14 1uwvA1 HIS 34 HD2 -0.00 0.03 -0.14 -0.04 6.97 6.81 1uwvA1 HIS 34 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.68 1uwvA1 ASN 35 H -0.07 0.18 0.08 -0.55 8.53 8.18 1uwvA1 ASN 35 HA 0.04 0.04 0.30 -0.75 4.76 4.39 1uwvA1 ASN 35 HB2 0.38 -0.02 -0.06 -0.04 2.88 3.14 1uwvA1 ASN 35 HB3 0.14 0.14 0.19 -0.04 2.79 3.22 1uwvA1 ASN 35 HD21 0.04 -0.01 0.03 -0.04 7.03 7.05 1uwvA1 ASN 35 HD22 0.05 0.04 0.05 -0.04 7.74 7.84 1uwvA1 GLY 36 H 0.02 0.01 -0.34 -0.55 8.43 7.58 1uwvA1 GLY 36 HA2 0.01 -0.02 0.20 -0.51 4.01 3.69 1uwvA1 GLY 36 HA3 0.02 0.11 0.32 -0.51 4.01 3.95 1uwvA1 LYS 37 H 0.05 0.36 -0.50 -0.55 8.42 7.78 1uwvA1 LYS 37 HA 0.03 0.15 0.78 -0.75 4.32 4.53 1uwvA1 LYS 37 HB2 0.03 0.05 -0.04 -0.04 1.87 1.86 1uwvA1 LYS 37 HB3 0.03 0.08 0.02 -0.04 1.79 1.88 1uwvA1 LYS 37 HG2 0.02 -0.07 -0.24 -0.04 1.46 1.13 1uwvA1 LYS 37 HG3 0.05 0.06 -0.16 -0.04 1.46 1.38 1uwvA1 LYS 37 HD2 0.03 -0.10 -0.27 -0.04 1.69 1.31 1uwvA1 LYS 37 HD3 0.05 0.02 -0.10 -0.04 1.68 1.61 1uwvA1 LYS 37 HE2 -0.00 0.25 0.10 -0.04 2.99 3.29 1uwvA1 LYS 37 HE3 0.01 -0.08 -0.02 -0.04 2.99 2.86 1uwvA1 THR 38 H 0.04 0.23 0.15 -0.55 8.28 8.15 1uwvA1 THR 38 HA -0.08 0.15 0.65 -0.75 4.39 4.35 1uwvA1 THR 38 HB 0.04 0.03 0.25 -0.04 4.32 4.60 1uwvA1 THR 38 HG23 -0.48 -0.01 -0.07 -0.04 1.22 0.62 1uwvA1 LEU 39 H -0.17 0.88 0.37 -0.55 8.37 8.91 1uwvA1 LEU 39 HA -0.00 0.23 0.85 -0.75 4.35 4.67 1uwvA1 LEU 39 HB2 -0.03 -0.05 -0.25 -0.04 1.64 1.28 1uwvA1 LEU 39 HB3 -0.01 -0.03 -0.32 -0.04 1.64 1.25 1uwvA1 LEU 39 HG 0.01 0.02 -0.30 -0.04 1.64 1.33 1uwvA1 LEU 39 HD13 0.02 -0.01 -0.33 -0.04 0.93 0.56 1uwvA1 LEU 39 HD23 0.02 0.02 -0.29 -0.04 0.89 0.59 1uwvA1 PHE 40 H 0.24 0.60 0.28 -0.55 8.34 8.90 1uwvA1 PHE 40 HA 0.08 0.33 1.04 -0.75 4.62 5.32 1uwvA1 PHE 40 HB2 0.13 -0.01 0.24 -0.04 3.15 3.47 1uwvA1 PHE 40 HB3 0.09 -0.02 -0.00 -0.04 3.06 3.09 1uwvA1 PHE 40 HD2 0.20 0.09 -0.06 -0.04 7.28 7.47 1uwvA1 PHE 40 HE2 0.00 -0.02 -0.08 -0.04 7.38 7.24 1uwvA1 PHE 40 HZ -0.02 0.01 -0.06 -0.04 7.32 7.20 1uwvA1 ILE 41 H 0.14 0.66 0.13 -0.55 8.25 8.63 1uwvA1 ILE 41 HA 0.10 0.41 0.98 -0.75 4.18 4.91 1uwvA1 ILE 41 HB 0.07 -0.08 -0.00 -0.04 1.89 1.84 1uwvA1 ILE 41 HG12 0.04 -0.03 -0.35 -0.04 1.49 1.12 1uwvA1 ILE 41 HG13 0.06 -0.01 -0.55 -0.04 1.21 0.67 1uwvA1 ILE 41 HG23 0.06 0.05 -0.33 -0.04 0.93 0.66 1uwvA1 ILE 41 HD13 0.03 0.02 -0.38 -0.04 0.88 0.51 1uwvA1 PRO 42 HA 0.10 0.02 0.70 -0.51 4.44 4.75 1uwvA1 PRO 42 HB2 0.00 0.02 0.09 -0.04 2.28 2.35 1uwvA1 PRO 42 HB3 0.01 0.07 0.15 -0.04 2.02 2.20 1uwvA1 PRO 42 HG2 0.03 0.04 0.12 -0.04 2.03 2.18 1uwvA1 PRO 42 HG3 0.06 0.02 0.08 -0.04 2.03 2.14 1uwvA1 PRO 42 HD2 0.06 0.24 0.43 -0.04 3.68 4.36 1uwvA1 PRO 42 HD3 0.10 0.22 0.24 -0.04 3.65 4.17 1uwvA1 GLY 43 H 0.06 0.26 0.28 -0.55 8.43 8.49 1uwvA1 GLY 43 HA2 -0.27 0.02 0.37 -0.51 4.01 3.61 1uwvA1 GLY 43 HA3 -0.03 0.09 0.43 -0.51 4.01 3.99 1uwvA1 LEU 44 H 0.15 0.21 -0.17 -0.55 8.37 8.01 1uwvA1 LEU 44 HA 0.13 0.16 0.88 -0.75 4.35 4.76 1uwvA1 LEU 44 HB2 0.09 0.07 -0.07 -0.04 1.64 1.69 1uwvA1 LEU 44 HB3 0.07 -0.00 -0.15 -0.04 1.64 1.52 1uwvA1 LEU 44 HG 0.06 0.02 -0.23 -0.04 1.64 1.44 1uwvA1 LEU 44 HD13 0.05 -0.01 -0.25 -0.04 0.93 0.67 1uwvA1 LEU 44 HD23 0.06 0.01 -0.09 -0.04 0.89 0.83 1uwvA1 LEU 45 H 0.09 0.13 0.11 -0.55 8.37 8.14 1uwvA1 LEU 45 HA 0.05 0.24 0.75 -0.75 4.35 4.64 1uwvA1 LEU 45 HB2 0.04 -0.07 0.00 -0.04 1.64 1.57 1uwvA1 LEU 45 HB3 0.00 0.05 -0.00 -0.04 1.64 1.65 1uwvA1 LEU 45 HG 0.13 -0.01 -0.25 -0.04 1.64 1.47 1uwvA1 LEU 45 HD13 -0.02 0.03 -0.11 -0.04 0.93 0.79 1uwvA1 LEU 45 HD23 -0.26 0.03 -0.26 -0.04 0.89 0.36 1uwvA1 PRO 46 HA 0.01 0.03 0.02 -0.51 4.44 3.99 1uwvA1 PRO 46 HB2 -0.00 -0.02 0.02 -0.04 2.28 2.24 1uwvA1 PRO 46 HB3 -0.00 0.19 -0.03 -0.04 2.02 2.13 1uwvA1 PRO 46 HG2 -0.01 0.05 0.03 -0.04 2.03 2.06 1uwvA1 PRO 46 HG3 -0.00 -0.07 -0.10 -0.04 2.03 1.81 1uwvA1 PRO 46 HD2 -0.01 0.07 0.10 -0.04 3.68 3.79 1uwvA1 PRO 46 HD3 0.01 0.17 0.05 -0.04 3.65 3.84 1uwvA1 GLN 47 H 0.01 0.68 0.23 -0.55 8.47 8.84 1uwvA1 GLN 47 HA 0.01 0.06 0.31 -0.75 4.36 3.99 1uwvA1 GLN 47 HB2 0.01 0.08 -0.47 -0.04 2.15 1.73 1uwvA1 GLN 47 HB3 0.01 -0.04 0.11 -0.04 2.02 2.06 1uwvA1 GLN 47 HG2 0.00 -0.02 -0.05 -0.04 2.40 2.29 1uwvA1 GLN 47 HG3 0.00 -0.04 0.03 -0.04 2.39 2.34 1uwvA1 GLN 47 HE21 -0.00 0.20 0.20 -0.04 6.97 7.33 1uwvA1 GLN 47 HE22 0.00 -0.16 -0.08 -0.04 7.69 7.41 1uwvA1 GLU 48 H 0.02 0.51 -0.34 -0.55 8.60 8.24 1uwvA1 GLU 48 HA 0.02 0.07 0.62 -0.75 4.29 4.25 1uwvA1 GLU 48 HB2 0.05 -0.02 0.11 -0.04 2.09 2.18 1uwvA1 GLU 48 HB3 0.04 0.12 0.06 -0.04 1.99 2.17 1uwvA1 GLU 48 HG2 0.03 -0.03 -0.10 -0.04 2.34 2.20 1uwvA1 GLU 48 HG3 0.03 0.11 -0.12 -0.04 2.34 2.32 1uwvA1 ASN 49 H 0.02 0.11 0.19 -0.55 8.53 8.31 1uwvA1 ASN 49 HA 0.02 0.34 1.06 -0.75 4.76 5.43 1uwvA1 ASN 49 HB2 0.02 -0.06 0.06 -0.04 2.88 2.86 1uwvA1 ASN 49 HB3 0.02 0.01 0.06 -0.04 2.79 2.83 1uwvA1 ASN 49 HD21 0.01 0.04 -0.07 -0.04 7.03 6.96 1uwvA1 ASN 49 HD22 0.01 -0.03 -0.03 -0.04 7.74 7.64 1uwvA1 ALA 50 H 0.03 0.56 0.35 -0.55 8.40 8.79 1uwvA1 ALA 50 HA 0.03 -0.03 0.88 -0.75 4.34 4.46 1uwvA1 ALA 50 HB3 0.03 0.05 -0.14 -0.04 1.41 1.31 1uwvA1 GLU 51 H 0.02 0.54 0.35 -0.55 8.60 8.97 1uwvA1 GLU 51 HA 0.03 0.22 0.93 -0.75 4.29 4.71 1uwvA1 GLU 51 HB2 0.02 0.03 0.25 -0.04 2.09 2.35 1uwvA1 GLU 51 HB3 0.02 -0.00 0.05 -0.04 1.99 2.02 1uwvA1 GLU 51 HG2 0.02 0.03 -0.02 -0.04 2.34 2.33 1uwvA1 GLU 51 HG3 0.02 -0.05 0.01 -0.04 2.34 2.28 1uwvA1 VAL 52 H 0.03 0.62 0.36 -0.55 8.24 8.70 1uwvA1 VAL 52 HA 0.02 0.10 0.94 -0.75 4.13 4.43 1uwvA1 VAL 52 HB 0.03 0.06 -0.15 -0.04 2.12 2.01 1uwvA1 VAL 52 HG13 0.03 -0.01 -0.50 -0.04 0.97 0.45 1uwvA1 VAL 52 HG23 0.03 0.01 -0.27 -0.04 0.95 0.68 1uwvA1 THR 53 H 0.01 0.53 0.27 -0.55 8.28 8.54 1uwvA1 THR 53 HA -0.01 0.10 0.91 -0.75 4.39 4.63 1uwvA1 THR 53 HB -0.00 0.01 -0.14 -0.04 4.32 4.15 1uwvA1 THR 53 HG23 -0.01 -0.00 0.07 -0.04 1.22 1.24 1uwvA1 VAL 54 H -0.03 0.19 0.12 -0.55 8.24 7.98 1uwvA1 VAL 54 HA -0.00 0.24 0.99 -0.75 4.13 4.60 1uwvA1 VAL 54 HB -0.02 0.25 0.08 -0.04 2.12 2.39 1uwvA1 VAL 54 HG13 -0.06 -0.00 -0.03 -0.04 0.97 0.84 1uwvA1 VAL 54 HG23 -0.04 -0.06 -0.25 -0.04 0.95 0.56 1uwvA1 THR 55 H -0.00 0.19 0.15 -0.55 8.28 8.07 1uwvA1 THR 55 HA -0.02 0.21 0.71 -0.75 4.39 4.54 1uwvA1 THR 55 HB -0.01 -0.01 0.09 -0.04 4.32 4.35 1uwvA1 THR 55 HG23 -0.01 -0.00 -0.03 -0.04 1.22 1.13 1uwvA1 GLU 56 H -0.02 0.16 0.03 -0.55 8.60 8.22 1uwvA1 GLU 56 HA -0.04 0.20 0.83 -0.75 4.29 4.53 1uwvA1 GLU 56 HB2 -0.01 -0.08 0.23 -0.04 2.09 2.20 1uwvA1 GLU 56 HB3 -0.05 0.04 0.02 -0.04 1.99 1.96 1uwvA1 GLU 56 HG2 -0.01 0.05 -0.07 -0.04 2.34 2.27 1uwvA1 GLU 56 HG3 -0.02 0.12 -0.39 -0.04 2.34 2.02 1uwvA1 ASP 57 H -0.06 0.25 0.08 -0.55 8.40 8.12 1uwvA1 ASP 57 HA -0.10 0.16 1.15 -0.75 4.63 5.09 1uwvA1 ASP 57 HB2 -0.05 -0.02 -0.04 -0.04 2.71 2.55 1uwvA1 ASP 57 HB3 -0.05 -0.02 0.10 -0.04 2.70 2.69 1uwvA1 LYS 58 H -0.18 0.43 0.30 -0.55 8.42 8.41 1uwvA1 LYS 58 HA -0.09 0.15 0.84 -0.75 4.32 4.47 1uwvA1 LYS 58 HB2 -0.46 0.12 0.00 -0.04 1.87 1.49 1uwvA1 LYS 58 HB3 -0.15 -0.14 0.13 -0.04 1.79 1.59 1uwvA1 LYS 58 HG2 -0.20 -0.13 -0.57 -0.04 1.46 0.52 1uwvA1 LYS 58 HG3 -0.46 0.02 -0.16 -0.04 1.46 0.82 1uwvA1 LYS 58 HD2 -0.08 0.00 -0.03 -0.04 1.69 1.53 1uwvA1 LYS 58 HD3 -0.09 0.01 -0.13 -0.04 1.68 1.43 1uwvA1 LYS 58 HE2 -0.09 0.01 -0.07 -0.04 2.99 2.80 1uwvA1 LYS 58 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.89 1uwvA1 LYS 59 H -0.04 0.08 0.14 -0.55 8.42 8.05 1uwvA1 LYS 59 HA 0.00 0.11 0.54 -0.75 4.32 4.22 1uwvA1 LYS 59 HB2 0.04 0.06 0.09 -0.04 1.87 2.02 1uwvA1 LYS 59 HB3 0.01 0.03 0.16 -0.04 1.79 1.95 1uwvA1 LYS 59 HG2 0.03 -0.06 0.17 -0.04 1.46 1.56 1uwvA1 LYS 59 HG3 0.08 -0.00 0.12 -0.04 1.46 1.62 1uwvA1 LYS 59 HD2 0.03 0.03 0.06 -0.04 1.69 1.77 1uwvA1 LYS 59 HD3 0.01 0.01 0.09 -0.04 1.68 1.75 1uwvA1 LYS 59 HE2 0.07 0.01 0.03 -0.04 2.99 3.06 1uwvA1 LYS 59 HE3 0.03 0.02 0.03 -0.04 2.99 3.03 1uwvA1 GLN 60 H 0.13 0.07 0.05 -0.55 8.47 8.17 1uwvA1 GLN 60 HA 0.10 0.13 0.23 -0.75 4.36 4.07 1uwvA1 GLN 60 HB2 0.27 -0.01 0.03 -0.04 2.15 2.40 1uwvA1 GLN 60 HB3 0.14 0.03 0.14 -0.04 2.02 2.29 1uwvA1 GLN 60 HG2 0.10 -0.08 0.06 -0.04 2.40 2.43 1uwvA1 GLN 60 HG3 0.09 0.02 0.03 -0.04 2.39 2.49 1uwvA1 GLN 60 HE21 0.04 0.02 -0.00 -0.04 6.97 6.98 1uwvA1 GLN 60 HE22 0.05 -0.01 0.01 -0.04 7.69 7.69 1uwvA1 TYR 61 H 0.06 0.23 -0.50 -0.55 8.29 7.52 1uwvA1 TYR 61 HA 0.06 0.15 0.61 -0.75 4.56 4.63 1uwvA1 TYR 61 HB2 0.32 0.05 0.08 -0.04 3.06 3.46 1uwvA1 TYR 61 HB3 0.20 0.09 -0.36 -0.04 2.98 2.87 1uwvA1 TYR 61 HD2 0.25 -0.01 -0.20 -0.04 7.15 7.15 1uwvA1 TYR 61 HE2 0.01 -0.01 -0.11 -0.04 6.85 6.69 1uwvA1 ALA 62 H 0.23 0.56 0.35 -0.55 8.40 8.99 1uwvA1 ALA 62 HA -0.17 0.11 0.82 -0.75 4.34 4.34 1uwvA1 ALA 62 HB3 -0.02 0.02 0.03 -0.04 1.41 1.40 1uwvA1 ARG 63 H 0.00 0.55 0.39 -0.55 8.46 8.85 1uwvA1 ARG 63 HA 0.20 0.19 1.01 -0.75 4.34 4.99 1uwvA1 ARG 63 HB2 0.05 -0.09 0.15 -0.04 1.90 1.97 1uwvA1 ARG 63 HB3 0.10 0.09 0.18 -0.04 1.80 2.13 1uwvA1 ARG 63 HG2 0.31 0.06 -0.00 -0.04 1.67 2.00 1uwvA1 ARG 63 HG3 0.16 -0.06 -0.16 -0.04 1.67 1.57 1uwvA1 ARG 63 HD2 0.07 -0.03 -0.01 -0.04 3.22 3.21 1uwvA1 ARG 63 HD3 0.09 0.05 0.02 -0.04 3.22 3.34 1uwvA1 ALA 64 H 0.09 0.64 0.30 -0.55 8.40 8.89 1uwvA1 ALA 64 HA 0.02 0.09 0.64 -0.75 4.34 4.34 1uwvA1 ALA 64 HB3 0.02 -0.01 -0.32 -0.04 1.41 1.06 1uwvA1 LYS 65 H 0.02 0.46 0.31 -0.55 8.42 8.65 1uwvA1 LYS 65 HA 0.03 0.21 0.93 -0.75 4.32 4.72 1uwvA1 LYS 65 HB2 0.01 -0.04 0.10 -0.04 1.87 1.90 1uwvA1 LYS 65 HB3 0.01 0.13 -0.03 -0.04 1.79 1.86 1uwvA1 LYS 65 HG2 0.01 -0.06 -0.08 -0.04 1.46 1.29 1uwvA1 LYS 65 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 1uwvA1 LYS 65 HD2 0.01 -0.01 0.18 -0.04 1.69 1.83 1uwvA1 LYS 65 HD3 0.02 0.05 0.12 -0.04 1.68 1.83 1uwvA1 LYS 65 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.96 1uwvA1 LYS 65 HE3 -0.01 0.01 0.04 -0.04 2.99 2.98 1uwvA1 VAL 66 H 0.02 0.25 0.12 -0.55 8.24 8.08 1uwvA1 VAL 66 HA 0.03 0.07 0.60 -0.75 4.13 4.07 1uwvA1 VAL 66 HB 0.02 0.03 0.07 -0.04 2.12 2.21 1uwvA1 VAL 66 HG13 0.03 0.01 -0.31 -0.04 0.97 0.66 1uwvA1 VAL 66 HG23 0.04 0.04 -0.10 -0.04 0.95 0.89 1uwvA1 VAL 67 H 0.02 0.38 0.30 -0.55 8.24 8.39 1uwvA1 VAL 67 HA 0.01 0.18 0.84 -0.75 4.13 4.41 1uwvA1 VAL 67 HB 0.01 -0.01 -0.02 -0.04 2.12 2.06 1uwvA1 VAL 67 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 1uwvA1 VAL 67 HG23 0.01 -0.00 -0.09 -0.04 0.95 0.82 1uwvA1 ARG 68 H 0.02 0.36 0.19 -0.55 8.46 8.48 1uwvA1 ARG 68 HA 0.02 0.16 0.59 -0.75 4.34 4.35 1uwvA1 ARG 68 HB2 0.01 0.06 -0.08 -0.04 1.90 1.85 1uwvA1 ARG 68 HB3 0.02 -0.10 0.10 -0.04 1.80 1.77 1uwvA1 ARG 68 HG2 0.02 0.00 -0.27 -0.04 1.67 1.38 1uwvA1 ARG 68 HG3 0.02 0.06 0.03 -0.04 1.67 1.74 1uwvA1 ARG 68 HD2 0.01 0.02 -0.03 -0.04 3.22 3.18 1uwvA1 ARG 68 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 1uwvA1 ARG 69 H 0.03 0.20 0.08 -0.55 8.46 8.21 1uwvA1 ARG 69 HA 0.03 0.05 0.82 -0.75 4.34 4.49 1uwvA1 ARG 69 HB2 0.04 0.00 0.11 -0.04 1.90 2.01 1uwvA1 ARG 69 HB3 0.04 0.01 0.13 -0.04 1.80 1.93 1uwvA1 ARG 69 HG2 0.04 0.06 0.10 -0.04 1.67 1.83 1uwvA1 ARG 69 HG3 0.04 -0.03 0.10 -0.04 1.67 1.75 1uwvA1 ARG 69 HD2 0.07 -0.06 0.12 -0.04 3.22 3.30 1uwvA1 ARG 69 HD3 0.06 0.05 0.07 -0.04 3.22 3.36 1uwvA1 LEU 70 H 0.03 0.48 0.36 -0.55 8.37 8.69 1uwvA1 LEU 70 HA 0.02 0.12 0.54 -0.75 4.35 4.28 1uwvA1 LEU 70 HB2 0.02 -0.02 -0.11 -0.04 1.64 1.48 1uwvA1 LEU 70 HB3 0.02 -0.01 0.02 -0.04 1.64 1.63 1uwvA1 LEU 70 HG 0.02 0.00 -0.09 -0.04 1.64 1.53 1uwvA1 LEU 70 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.74 1uwvA1 LEU 70 HD23 0.01 0.01 -0.06 -0.04 0.89 0.82 1uwvA1 SER 71 H 0.03 0.31 0.14 -0.55 8.46 8.39 1uwvA1 SER 71 HA 0.02 0.16 0.74 -0.75 4.49 4.66 1uwvA1 SER 71 HB2 0.02 0.04 0.11 -0.04 3.95 4.08 1uwvA1 SER 71 HB3 0.02 -0.02 -0.30 -0.04 3.93 3.59 1uwvA1 ASP 72 H 0.02 0.22 0.17 -0.55 8.40 8.26 1uwvA1 ASP 72 HA 0.04 0.14 0.94 -0.75 4.63 5.00 1uwvA1 ASP 72 HB2 0.02 -0.05 0.08 -0.04 2.71 2.72 1uwvA1 ASP 72 HB3 0.03 0.17 -0.14 -0.04 2.70 2.72 1uwvA1 SER 73 H 0.03 0.11 0.16 -0.55 8.46 8.21 1uwvA1 SER 73 HA 0.02 0.18 0.55 -0.75 4.49 4.48 1uwvA1 SER 73 HB2 0.02 0.21 0.03 -0.04 3.95 4.18 1uwvA1 SER 73 HB3 0.02 -0.04 0.08 -0.04 3.93 3.95 1uwvA1 PRO 74 HA 0.02 0.16 0.62 -0.51 4.44 4.72 1uwvA1 PRO 74 HB2 0.01 0.02 0.02 -0.04 2.28 2.28 1uwvA1 PRO 74 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 1uwvA1 PRO 74 HG2 0.01 0.00 0.07 -0.04 2.03 2.06 1uwvA1 PRO 74 HG3 0.01 0.06 0.09 -0.04 2.03 2.14 1uwvA1 PRO 74 HD2 0.01 0.09 0.25 -0.04 3.68 3.99 1uwvA1 PRO 74 HD3 0.01 0.21 0.22 -0.04 3.65 4.05 1uwvA1 GLU 75 H 0.01 0.09 -0.18 -0.55 8.60 7.97 1uwvA1 GLU 75 HA 0.01 0.18 0.74 -0.75 4.29 4.46 1uwvA1 GLU 75 HB2 -0.01 0.05 0.02 -0.04 2.09 2.11 1uwvA1 GLU 75 HB3 -0.01 -0.14 0.19 -0.04 1.99 1.99 1uwvA1 GLU 75 HG2 -0.00 -0.01 0.00 -0.04 2.34 2.29 1uwvA1 GLU 75 HG3 -0.01 0.03 0.01 -0.04 2.34 2.33 1uwvA1 ARG 76 H 0.02 0.26 -0.52 -0.55 8.46 7.66 1uwvA1 ARG 76 HA 0.03 0.25 0.61 -0.75 4.34 4.47 1uwvA1 ARG 76 HB2 0.05 -0.18 0.14 -0.04 1.90 1.86 1uwvA1 ARG 76 HB3 0.04 0.11 0.12 -0.04 1.80 2.02 1uwvA1 ARG 76 HG2 0.06 -0.05 -0.08 -0.04 1.67 1.55 1uwvA1 ARG 76 HG3 0.09 0.21 0.04 -0.04 1.67 1.97 1uwvA1 ARG 76 HD2 0.09 -0.12 0.09 -0.04 3.22 3.24 1uwvA1 ARG 76 HD3 0.07 -0.04 0.04 -0.04 3.22 3.25 1uwvA1 GLU 77 H 0.06 0.59 0.21 -0.55 8.60 8.91 1uwvA1 GLU 77 HA 0.05 0.13 0.77 -0.75 4.29 4.49 1uwvA1 GLU 77 HB2 0.08 0.18 -0.24 -0.04 2.09 2.07 1uwvA1 GLU 77 HB3 0.09 -0.02 -0.03 -0.04 1.99 1.98 1uwvA1 GLU 77 HG2 0.05 0.03 -0.36 -0.04 2.34 2.02 1uwvA1 GLU 77 HG3 0.11 -0.02 -0.21 -0.04 2.34 2.17 1uwvA1 THR 78 H 0.03 0.12 0.07 -0.55 8.28 7.95 1uwvA1 THR 78 HA 0.04 0.13 0.60 -0.75 4.39 4.41 1uwvA1 THR 78 HB -0.00 -0.05 0.11 -0.04 4.32 4.34 1uwvA1 THR 78 HG23 -0.00 0.05 -0.08 -0.04 1.22 1.14 1uwvA1 PRO 79 HA -0.10 0.01 0.29 -0.51 4.44 4.13 1uwvA1 PRO 79 HB2 0.06 0.11 0.02 -0.04 2.28 2.43 1uwvA1 PRO 79 HB3 -0.23 -0.11 0.06 -0.04 2.02 1.70 1uwvA1 PRO 79 HG2 0.25 0.07 0.02 -0.04 2.03 2.34 1uwvA1 PRO 79 HG3 -0.07 -0.04 -0.10 -0.04 2.03 1.78 1uwvA1 PRO 79 HD2 0.07 0.09 0.16 -0.04 3.68 3.95 1uwvA1 PRO 79 HD3 0.09 0.28 0.28 -0.04 3.65 4.25 1uwvA1 ARG 80 H -0.16 0.07 0.18 -0.55 8.46 8.01 1uwvA1 ARG 80 HA -0.25 0.21 0.70 -0.75 4.34 4.25 1uwvA1 ARG 80 HB2 -1.30 -0.06 0.12 -0.04 1.90 0.63 1uwvA1 ARG 80 HB3 -0.73 -0.04 0.03 -0.04 1.80 1.03 1uwvA1 ARG 80 HG2 -0.51 0.03 0.06 -0.04 1.67 1.21 1uwvA1 ARG 80 HG3 -0.63 0.07 0.05 -0.04 1.67 1.11 1uwvA1 ARG 80 HD2 -3.10 0.00 0.00 -0.04 3.22 0.09 1uwvA1 ARG 80 HD3 -1.48 -0.04 0.02 -0.04 3.22 1.68 1uwvA1 CYS 81 H -0.06 0.02 -0.08 -0.55 8.50 7.83 1uwvA1 CYS 81 HA -0.11 0.24 0.77 -0.75 4.58 4.73 1uwvA1 CYS 81 HB2 0.07 -0.00 0.05 -0.04 2.97 3.04 1uwvA1 CYS 81 HB3 0.16 -0.06 0.11 -0.04 2.97 3.13 1uwvA1 PRO 82 HA 0.02 0.18 0.46 -0.51 4.44 4.60 1uwvA1 PRO 82 HB2 0.00 0.05 0.03 -0.04 2.28 2.33 1uwvA1 PRO 82 HB3 -0.05 0.06 0.09 -0.04 2.02 2.09 1uwvA1 PRO 82 HG2 -0.73 -0.01 0.08 -0.04 2.03 1.33 1uwvA1 PRO 82 HG3 -0.20 0.07 0.08 -0.04 2.03 1.94 1uwvA1 PRO 82 HD2 -0.28 0.01 0.24 -0.04 3.68 3.60 1uwvA1 PRO 82 HD3 -0.15 0.28 0.21 -0.04 3.65 3.95 1uwvA1 HIS 83 H -0.10 0.03 -0.22 -0.55 8.41 7.57 1uwvA1 HIS 83 HA 0.05 0.21 0.63 -0.75 4.63 4.77 1uwvA1 HIS 83 HB2 0.12 -0.03 0.04 -0.04 3.26 3.36 1uwvA1 HIS 83 HB3 0.08 -0.04 0.11 -0.04 3.20 3.31 1uwvA1 HIS 83 HD2 0.06 0.10 0.15 -0.04 6.97 7.23 1uwvA1 HIS 83 HE1 0.00 0.05 0.04 -0.04 7.75 7.80 1uwvA1 PHE 84 H 0.27 0.21 -0.35 -0.55 8.34 7.92 1uwvA1 PHE 84 HA 0.10 0.01 0.54 -0.75 4.62 4.51 1uwvA1 PHE 84 HB2 0.09 -0.13 0.12 -0.04 3.15 3.20 1uwvA1 PHE 84 HB3 0.06 0.18 0.11 -0.04 3.06 3.37 1uwvA1 PHE 84 HD2 0.08 0.03 -0.07 -0.04 7.28 7.28 1uwvA1 PHE 84 HE2 0.03 0.00 -0.32 -0.04 7.38 7.05 1uwvA1 PHE 84 HZ 0.17 0.19 -0.28 -0.04 7.32 7.36 1uwvA1 GLY 85 H -0.67 0.23 0.16 -0.55 8.43 7.61 1uwvA1 GLY 85 HA2 -0.49 0.00 0.34 -0.51 4.01 3.35 1uwvA1 GLY 85 HA3 -0.24 0.19 0.75 -0.51 4.01 4.20 1uwvA1 VAL 86 H -0.07 0.28 -0.11 -0.55 8.24 7.80 1uwvA1 VAL 86 HA -0.05 0.16 0.89 -0.75 4.13 4.38 1uwvA1 VAL 86 HB 0.02 0.09 0.06 -0.04 2.12 2.24 1uwvA1 VAL 86 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.78 1uwvA1 VAL 86 HG23 -0.02 0.00 -0.18 -0.04 0.95 0.71 1uwvA1 CYS 87 H 0.06 0.53 0.26 -0.55 8.50 8.81 1uwvA1 CYS 87 HA 0.07 0.13 0.61 -0.75 4.58 4.64 1uwvA1 CYS 87 HB2 0.18 0.05 0.11 -0.04 2.97 3.27 1uwvA1 CYS 87 HB3 0.19 -0.06 0.07 -0.04 2.97 3.13 1uwvA1 GLY 88 H 0.06 0.69 0.35 -0.55 8.43 8.99 1uwvA1 GLY 88 HA2 0.01 0.04 0.42 -0.51 4.01 3.97 1uwvA1 GLY 88 HA3 0.02 0.11 0.10 -0.51 4.01 3.73 1uwvA1 GLY 89 H 0.08 -0.02 -0.44 -0.55 8.43 7.50 1uwvA1 GLY 89 HA2 -0.04 0.09 0.36 -0.51 4.01 3.91 1uwvA1 GLY 89 HA3 -0.03 -0.04 0.25 -0.51 4.01 3.68 1uwvA1 CYS 90 H 0.17 0.13 -0.09 -0.55 8.50 8.15 1uwvA1 CYS 90 HA 0.21 0.27 0.93 -0.75 4.58 5.24 1uwvA1 CYS 90 HB2 0.48 -0.10 0.06 -0.04 2.97 3.38 1uwvA1 CYS 90 HB3 0.39 -0.06 0.06 -0.04 2.97 3.32 1uwvA1 GLN 91 H 0.29 0.71 0.46 -0.55 8.47 9.38 1uwvA1 GLN 91 HA 0.21 0.16 0.91 -0.75 4.36 4.89 1uwvA1 GLN 91 HB2 0.17 -0.04 -0.01 -0.04 2.15 2.23 1uwvA1 GLN 91 HB3 0.18 0.14 0.03 -0.04 2.02 2.34 1uwvA1 GLN 91 HG2 0.09 0.05 0.01 -0.04 2.40 2.51 1uwvA1 GLN 91 HG3 0.07 0.03 -0.08 -0.04 2.39 2.37 1uwvA1 GLN 91 HE21 0.03 0.24 -0.36 -0.04 6.97 6.85 1uwvA1 GLN 91 HE22 0.04 0.02 -0.37 -0.04 7.69 7.34 1uwvA1 GLN 92 H 0.38 0.30 0.24 -0.55 8.47 8.84 1uwvA1 GLN 92 HA 0.53 0.28 0.96 -0.75 4.36 5.37 1uwvA1 GLN 92 HB2 0.08 -0.03 0.06 -0.04 2.15 2.22 1uwvA1 GLN 92 HB3 0.03 -0.01 0.07 -0.04 2.02 2.07 1uwvA1 GLN 92 HG2 0.18 0.03 -0.50 -0.04 2.40 2.08 1uwvA1 GLN 92 HG3 0.13 0.01 -0.45 -0.04 2.39 2.05 1uwvA1 GLN 92 HE21 -0.02 0.08 -0.00 -0.04 6.97 6.99 1uwvA1 GLN 92 HE22 0.05 -0.04 -0.23 -0.04 7.69 7.43 1uwvA1 GLN 93 H -0.28 0.15 0.06 -0.55 8.47 7.85 1uwvA1 GLN 93 HA 0.08 0.14 0.42 -0.75 4.36 4.24 1uwvA1 GLN 93 HB2 -1.71 0.02 0.09 -0.04 2.15 0.51 1uwvA1 GLN 93 HB3 -0.29 -0.07 0.09 -0.04 2.02 1.70 1uwvA1 GLN 93 HG2 -0.33 0.09 0.07 -0.04 2.40 2.19 1uwvA1 GLN 93 HG3 -0.18 -0.01 0.08 -0.04 2.39 2.24 1uwvA1 GLN 93 HE21 0.21 -0.06 0.03 -0.04 6.97 7.10 1uwvA1 GLN 93 HE22 0.20 0.08 0.01 -0.04 7.69 7.94 1uwvA1 HIS 94 H 0.41 0.03 -0.35 -0.55 8.41 7.96 1uwvA1 HIS 94 HA 0.01 0.28 0.44 -0.75 4.63 4.61 1uwvA1 HIS 94 HB2 0.10 0.04 0.13 -0.04 3.26 3.49 1uwvA1 HIS 94 HB3 0.18 -0.02 0.07 -0.04 3.20 3.38 1uwvA1 HIS 94 HD2 0.12 0.06 -0.22 -0.04 6.97 6.87 1uwvA1 HIS 94 HE1 0.22 0.34 0.23 -0.04 7.75 8.50 1uwvA1 ALA 95 H -0.10 0.43 -0.42 -0.55 8.40 7.76 1uwvA1 ALA 95 HA -0.11 0.11 0.81 -0.75 4.34 4.39 1uwvA1 ALA 95 HB3 -0.17 0.01 0.01 -0.04 1.41 1.22 1uwvA1 SER 96 H -0.01 0.62 0.25 -0.55 8.46 8.77 1uwvA1 SER 96 HA 0.05 0.11 0.46 -0.75 4.49 4.35 1uwvA1 SER 96 HB2 0.02 -0.07 0.14 -0.04 3.95 4.00 1uwvA1 SER 96 HB3 0.02 0.27 0.13 -0.04 3.93 4.31 1uwvA1 VAL 97 H 0.01 0.18 0.19 -0.55 8.24 8.07 1uwvA1 VAL 97 HA -0.13 0.12 0.48 -0.75 4.13 3.84 1uwvA1 VAL 97 HB -0.04 -0.03 0.17 -0.04 2.12 2.18 1uwvA1 VAL 97 HG13 -0.11 0.02 -0.08 -0.04 0.97 0.76 1uwvA1 VAL 97 HG23 -0.18 0.02 0.11 -0.04 0.95 0.87 1uwvA1 ASP 98 H -0.02 0.10 -0.13 -0.55 8.40 7.80 1uwvA1 ASP 98 HA -0.04 0.11 0.43 -0.75 4.63 4.37 1uwvA1 ASP 98 HB2 -0.01 -0.04 0.06 -0.04 2.71 2.67 1uwvA1 ASP 98 HB3 -0.02 0.05 -0.04 -0.04 2.70 2.65 1uwvA1 LEU 99 H -0.03 0.12 -0.32 -0.55 8.37 7.59 1uwvA1 LEU 99 HA -0.03 0.04 0.33 -0.75 4.35 3.93 1uwvA1 LEU 99 HB2 -0.03 -0.06 0.09 -0.04 1.64 1.60 1uwvA1 LEU 99 HB3 -0.04 0.16 0.10 -0.04 1.64 1.82 1uwvA1 LEU 99 HG -0.05 0.07 -0.21 -0.04 1.64 1.40 1uwvA1 LEU 99 HD13 -0.02 -0.02 0.04 -0.04 0.93 0.89 1uwvA1 LEU 99 HD23 -0.05 -0.02 -0.02 -0.04 0.89 0.77 1uwvA1 GLN 100 H -0.06 0.48 -0.15 -0.55 8.47 8.19 1uwvA1 GLN 100 HA -0.06 0.06 0.29 -0.75 4.36 3.89 1uwvA1 GLN 100 HB2 -0.12 0.04 0.15 -0.04 2.15 2.17 1uwvA1 GLN 100 HB3 -0.10 0.04 0.02 -0.04 2.02 1.95 1uwvA1 GLN 100 HG2 -0.06 -0.01 0.01 -0.04 2.40 2.29 1uwvA1 GLN 100 HG3 -0.08 0.15 -0.10 -0.04 2.39 2.32 1uwvA1 GLN 100 HE21 -0.11 -0.17 -0.02 -0.04 6.97 6.63 1uwvA1 GLN 100 HE22 -0.01 0.54 0.02 -0.04 7.69 8.19 1uwvA1 GLN 101 H -0.07 0.47 -0.21 -0.55 8.47 8.12 1uwvA1 GLN 101 HA -0.06 0.06 0.35 -0.75 4.36 3.96 1uwvA1 GLN 101 HB2 -0.05 0.09 0.18 -0.04 2.15 2.32 1uwvA1 GLN 101 HB3 -0.04 -0.04 -0.02 -0.04 2.02 1.88 1uwvA1 GLN 101 HG2 -0.08 -0.00 0.00 -0.04 2.40 2.28 1uwvA1 GLN 101 HG3 -0.10 0.02 0.06 -0.04 2.39 2.33 1uwvA1 GLN 101 HE21 -0.09 -0.02 -0.06 -0.04 6.97 6.75 1uwvA1 GLN 101 HE22 -0.13 0.02 -0.03 -0.04 7.69 7.51 1uwvA1 ARG 102 H -0.04 0.62 -0.07 -0.55 8.46 8.43 1uwvA1 ARG 102 HA -0.02 0.01 0.43 -0.75 4.34 4.00 1uwvA1 ARG 102 HB2 -0.02 0.15 0.12 -0.04 1.90 2.10 1uwvA1 ARG 102 HB3 -0.03 0.01 0.09 -0.04 1.80 1.83 1uwvA1 ARG 102 HG2 -0.02 -0.02 0.01 -0.04 1.67 1.60 1uwvA1 ARG 102 HG3 -0.02 -0.00 0.05 -0.04 1.67 1.66 1uwvA1 ARG 102 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.13 1uwvA1 ARG 102 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1uwvA1 SER 103 H -0.04 0.59 -0.18 -0.55 8.46 8.28 1uwvA1 SER 103 HA -0.03 -0.02 0.33 -0.75 4.49 4.01 1uwvA1 SER 103 HB2 -0.05 0.12 0.11 -0.04 3.95 4.09 1uwvA1 SER 103 HB3 -0.05 0.10 0.04 -0.04 3.93 3.98 1uwvA1 LYS 104 H -0.04 0.53 -0.07 -0.55 8.42 8.28 1uwvA1 LYS 104 HA -0.05 0.00 0.54 -0.75 4.32 4.06 1uwvA1 LYS 104 HB2 -0.04 0.06 0.13 -0.04 1.87 1.98 1uwvA1 LYS 104 HB3 -0.03 -0.00 -0.00 -0.04 1.79 1.72 1uwvA1 LYS 104 HG2 -0.05 -0.07 0.04 -0.04 1.46 1.33 1uwvA1 LYS 104 HG3 -0.05 0.08 0.09 -0.04 1.46 1.54 1uwvA1 LYS 104 HD2 -0.04 -0.11 -0.05 -0.04 1.69 1.45 1uwvA1 LYS 104 HD3 -0.01 0.05 0.07 -0.04 1.68 1.76 1uwvA1 LYS 104 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 1uwvA1 LYS 104 HE3 -0.03 -0.11 0.05 -0.04 2.99 2.85 1uwvA1 SER 105 H -0.03 0.54 -0.10 -0.55 8.46 8.33 1uwvA1 SER 105 HA -0.01 0.06 0.47 -0.75 4.49 4.25 1uwvA1 SER 105 HB2 -0.02 0.05 0.16 -0.04 3.95 4.10 1uwvA1 SER 105 HB3 -0.01 -0.07 0.02 -0.04 3.93 3.83 1uwvA1 ALA 106 H -0.02 0.51 -0.22 -0.55 8.40 8.12 1uwvA1 ALA 106 HA -0.01 0.01 0.37 -0.75 4.34 3.94 1uwvA1 ALA 106 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 1uwvA1 ALA 107 H -0.03 0.42 -0.20 -0.55 8.40 8.04 1uwvA1 ALA 107 HA -0.02 -0.01 0.45 -0.75 4.34 4.00 1uwvA1 ALA 107 HB3 -0.05 0.02 0.11 -0.04 1.41 1.46 1uwvA1 LEU 108 H -0.02 0.51 -0.22 -0.55 8.37 8.10 1uwvA1 LEU 108 HA -0.01 -0.05 0.33 -0.75 4.35 3.88 1uwvA1 LEU 108 HB2 -0.01 0.03 0.07 -0.04 1.64 1.69 1uwvA1 LEU 108 HB3 -0.00 0.09 0.17 -0.04 1.64 1.86 1uwvA1 LEU 108 HG 0.00 0.05 -0.21 -0.04 1.64 1.44 1uwvA1 LEU 108 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1uwvA1 LEU 108 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79 1uwvA1 ALA 109 H -0.00 0.49 -0.15 -0.55 8.40 8.19 1uwvA1 ALA 109 HA 0.02 0.29 0.35 -0.75 4.34 4.25 1uwvA1 ALA 109 HB3 -0.00 -0.06 0.05 -0.04 1.41 1.36 1uwvA1 ARG 110 H -0.00 0.37 -0.25 -0.55 8.46 8.03 1uwvA1 ARG 110 HA -0.00 -0.02 0.39 -0.75 4.34 3.95 1uwvA1 ARG 110 HB2 -0.01 0.11 0.15 -0.04 1.90 2.12 1uwvA1 ARG 110 HB3 -0.00 -0.10 -0.03 -0.04 1.80 1.63 1uwvA1 ARG 110 HG2 -0.01 -0.06 0.01 -0.04 1.67 1.57 1uwvA1 ARG 110 HG3 -0.01 0.23 0.08 -0.04 1.67 1.93 1uwvA1 ARG 110 HD2 -0.00 -0.05 -0.03 -0.04 3.22 3.10 1uwvA1 ARG 110 HD3 -0.01 -0.08 -0.04 -0.04 3.22 3.06 1uwvA1 LEU 111 H -0.00 0.42 -0.22 -0.55 8.37 8.03 1uwvA1 LEU 111 HA 0.01 -0.04 0.32 -0.75 4.35 3.89 1uwvA1 LEU 111 HB2 -0.00 0.16 0.13 -0.04 1.64 1.89 1uwvA1 LEU 111 HB3 -0.00 0.01 0.10 -0.04 1.64 1.71 1uwvA1 LEU 111 HG 0.00 -0.03 -0.00 -0.04 1.64 1.57 1uwvA1 LEU 111 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.84 1uwvA1 LEU 111 HD23 0.00 -0.04 -0.14 -0.04 0.89 0.67 1uwvA1 LYS 113 HA 0.01 -0.05 0.22 -0.75 4.32 3.75 1uwvA1 LYS 113 HB2 0.04 -0.04 0.20 -0.04 1.87 2.03 1uwvA1 LYS 113 HB3 0.02 -0.11 0.18 -0.04 1.79 1.84 1uwvA1 LYS 113 HG2 0.01 0.04 -0.02 -0.04 1.46 1.45 1uwvA1 LYS 113 HG3 0.02 0.11 0.05 -0.04 1.46 1.60 1uwvA1 LYS 113 HD2 0.02 -0.03 0.06 -0.04 1.69 1.70 1uwvA1 LYS 113 HD3 0.01 -0.07 0.03 -0.04 1.68 1.61 1uwvA1 LYS 113 HE2 0.02 -0.01 0.04 -0.04 2.99 3.00 1uwvA1 LYS 113 HE3 0.01 -0.09 0.02 -0.04 2.99 2.90 1uwvA1 HIS 114 H 0.06 0.62 0.25 -0.55 8.41 8.79 1uwvA1 HIS 114 HA -0.03 -0.03 0.65 -0.75 4.63 4.47 1uwvA1 HIS 114 HB2 -0.04 0.07 -0.28 -0.04 3.26 2.97 1uwvA1 HIS 114 HB3 -0.05 -0.01 -0.10 -0.04 3.20 2.99 1uwvA1 HIS 114 HD2 -0.04 -0.00 0.06 -0.04 6.97 6.94 1uwvA1 HIS 114 HE1 -0.09 -0.06 -0.11 -0.04 7.75 7.45 1uwvA1 ASP 115 H -0.44 0.08 0.10 -0.55 8.40 7.58 1uwvA1 ASP 115 HA -0.03 0.00 0.42 -0.75 4.63 4.27 1uwvA1 ASP 115 HB2 -0.05 0.04 0.02 -0.04 2.71 2.67 1uwvA1 ASP 115 HB3 -0.14 -0.03 0.08 -0.04 2.70 2.57 1uwvA1 VAL 116 H 0.01 0.07 0.15 -0.55 8.24 7.92 1uwvA1 VAL 116 HA 0.06 0.14 0.79 -0.75 4.13 4.37 1uwvA1 VAL 116 HB 0.01 -0.08 0.11 -0.04 2.12 2.13 1uwvA1 VAL 116 HG13 0.03 -0.04 -0.11 -0.04 0.97 0.81 1uwvA1 VAL 116 HG23 0.02 0.01 0.02 -0.04 0.95 0.96 1uwvA1 SER 117 H 0.06 0.65 0.36 -0.55 8.46 8.99 1uwvA1 SER 117 HA 0.03 0.03 0.38 -0.75 4.49 4.18 1uwvA1 SER 117 HB2 0.07 0.02 0.09 -0.04 3.95 4.09 1uwvA1 SER 117 HB3 0.01 0.00 0.09 -0.04 3.93 4.00 1uwvA1 GLU 118 H 0.09 0.35 0.19 -0.55 8.60 8.69 1uwvA1 GLU 118 HA 0.05 0.09 0.48 -0.75 4.29 4.15 1uwvA1 GLU 118 HB2 0.06 -0.01 0.07 -0.04 2.09 2.17 1uwvA1 GLU 118 HB3 0.11 0.14 -0.31 -0.04 1.99 1.90 1uwvA1 GLU 118 HG2 0.25 -0.05 -0.18 -0.04 2.34 2.32 1uwvA1 GLU 118 HG3 0.09 -0.04 -0.39 -0.04 2.34 1.96 1uwvA1 VAL 119 H 0.02 0.22 0.14 -0.55 8.24 8.07 1uwvA1 VAL 119 HA -0.00 0.20 0.94 -0.75 4.13 4.52 1uwvA1 VAL 119 HB -0.02 -0.04 0.10 -0.04 2.12 2.13 1uwvA1 VAL 119 HG13 -0.05 0.00 -0.14 -0.04 0.97 0.74 1uwvA1 VAL 119 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.81 1uwvA1 ILE 120 H -0.04 0.26 0.14 -0.55 8.25 8.06 1uwvA1 ILE 120 HA -0.05 0.15 0.87 -0.75 4.18 4.39 1uwvA1 ILE 120 HB -0.08 0.00 0.14 -0.04 1.89 1.90 1uwvA1 ILE 120 HG12 -0.06 0.04 -0.11 -0.04 1.49 1.31 1uwvA1 ILE 120 HG13 -0.05 -0.05 -0.19 -0.04 1.21 0.88 1uwvA1 ILE 120 HG23 -0.10 0.01 -0.07 -0.04 0.93 0.72 1uwvA1 ILE 120 HD13 -0.22 0.03 -0.11 -0.04 0.88 0.54 1uwvA1 ALA 121 H -0.07 0.29 0.17 -0.55 8.40 8.25 1uwvA1 ALA 121 HA -0.13 0.16 0.77 -0.75 4.34 4.39 1uwvA1 ALA 121 HB3 -0.10 0.02 -0.09 -0.04 1.41 1.20 1uwvA1 ASP 122 H -0.14 0.25 0.05 -0.55 8.40 8.01 1uwvA1 ASP 122 HA -0.06 0.14 0.65 -0.75 4.63 4.61 1uwvA1 ASP 122 HB2 -0.09 0.05 -0.36 -0.04 2.71 2.26 1uwvA1 ASP 122 HB3 -0.11 0.06 0.02 -0.04 2.70 2.64 1uwvA1 VAL 123 H -0.02 0.08 0.13 -0.55 8.24 7.88 1uwvA1 VAL 123 HA -0.00 0.12 0.59 -0.75 4.13 4.09 1uwvA1 VAL 123 HB 0.11 0.07 0.10 -0.04 2.12 2.36 1uwvA1 VAL 123 HG13 0.04 -0.01 0.09 -0.04 0.97 1.05 1uwvA1 VAL 123 HG23 0.09 -0.02 -0.00 -0.04 0.95 0.97 1uwvA1 PRO 124 HA -0.29 0.14 0.60 -0.51 4.44 4.38 1uwvA1 PRO 124 HB2 -0.59 -0.00 0.06 -0.04 2.28 1.70 1uwvA1 PRO 124 HB3 -0.27 0.01 0.15 -0.04 2.02 1.88 1uwvA1 PRO 124 HG2 0.08 0.02 0.07 -0.04 2.03 2.15 1uwvA1 PRO 124 HG3 0.00 0.01 0.11 -0.04 2.03 2.10 1uwvA1 PRO 124 HD2 0.07 0.06 0.26 -0.04 3.68 4.03 1uwvA1 PRO 124 HD3 -0.03 0.23 0.27 -0.04 3.65 4.08 1uwvA1 TRP 125 H 0.17 0.14 -0.17 -0.55 7.97 7.58 1uwvA1 TRP 125 HA 0.18 0.12 0.79 -0.75 4.62 4.95 1uwvA1 TRP 125 HB2 0.05 -0.04 0.03 -0.04 3.23 3.23 1uwvA1 TRP 125 HB3 0.03 0.13 0.07 -0.04 3.23 3.42 1uwvA1 TRP 125 HD1 0.05 -0.01 -0.05 -0.04 7.22 7.18 1uwvA1 TRP 125 HE1 0.05 -0.00 -0.03 -0.04 10.20 10.17 1uwvA1 TRP 125 HE3 -0.03 0.01 -0.26 -0.04 7.59 7.27 1uwvA1 TRP 125 HZ2 -0.13 0.07 0.01 -0.04 7.44 7.35 1uwvA1 TRP 125 HZ3 -0.27 -0.10 -0.04 -0.04 7.13 6.68 1uwvA1 TRP 125 HH2 -0.51 -0.12 0.07 -0.04 7.19 6.58 1uwvA1 GLY 126 H 0.21 0.32 0.29 -0.55 8.43 8.70 1uwvA1 GLY 126 HA2 0.06 0.36 -0.19 -0.51 4.01 3.73 1uwvA1 GLY 126 HA3 0.12 -0.02 0.25 -0.51 4.01 3.85 1uwvA1 TYR 127 H -0.13 0.14 -0.17 -0.55 8.29 7.59 1uwvA1 TYR 127 HA -0.02 0.09 0.51 -0.75 4.56 4.39 1uwvA1 TYR 127 HB2 -0.09 -0.17 0.08 -0.04 3.06 2.84 1uwvA1 TYR 127 HB3 -0.05 0.24 -0.10 -0.04 2.98 3.04 1uwvA1 TYR 127 HD2 -0.08 -0.06 -0.36 -0.04 7.15 6.61 1uwvA1 TYR 127 HE2 0.06 0.01 -0.01 -0.04 6.85 6.88 1uwvA1 ARG 128 H -0.35 0.56 0.11 -0.55 8.46 8.23 1uwvA1 ARG 128 HA -0.01 0.17 0.67 -0.75 4.34 4.42 1uwvA1 ARG 128 HB2 -0.16 -0.11 0.02 -0.04 1.90 1.61 1uwvA1 ARG 128 HB3 -0.05 0.13 0.02 -0.04 1.80 1.86 1uwvA1 ARG 128 HG2 0.03 0.01 -0.02 -0.04 1.67 1.64 1uwvA1 ARG 128 HG3 -0.68 -0.01 -0.05 -0.04 1.67 0.89 1uwvA1 ARG 128 HD2 0.04 0.02 -0.01 -0.04 3.22 3.22 1uwvA1 ARG 128 HD3 -0.10 -0.09 -0.07 -0.04 3.22 2.92 1uwvA1 ARG 129 H -0.06 0.68 0.46 -0.55 8.46 8.99 1uwvA1 ARG 129 HA -0.05 0.01 0.72 -0.75 4.34 4.27 1uwvA1 ARG 129 HB2 -0.11 0.11 0.29 -0.04 1.90 2.16 1uwvA1 ARG 129 HB3 -0.09 -0.09 0.19 -0.04 1.80 1.77 1uwvA1 ARG 129 HG2 -0.20 -0.04 0.05 -0.04 1.67 1.45 1uwvA1 ARG 129 HG3 -0.15 -0.05 0.11 -0.04 1.67 1.55 1uwvA1 ARG 129 HD2 -0.34 0.06 -0.11 -0.04 3.22 2.79 1uwvA1 ARG 129 HD3 -0.20 -0.08 -0.03 -0.04 3.22 2.87 1uwvA1 ARG 130 H -0.04 0.14 0.03 -0.55 8.46 8.04 1uwvA1 ARG 130 HA -0.01 0.28 0.60 -0.75 4.34 4.46 1uwvA1 ARG 130 HB2 -0.02 0.07 0.08 -0.04 1.90 2.00 1uwvA1 ARG 130 HB3 -0.07 0.06 0.11 -0.04 1.80 1.86 1uwvA1 ARG 130 HG2 -0.11 -0.06 -0.07 -0.04 1.67 1.39 1uwvA1 ARG 130 HG3 -0.03 -0.08 -0.06 -0.04 1.67 1.46 1uwvA1 ARG 130 HD2 -0.05 0.00 -0.09 -0.04 3.22 3.04 1uwvA1 ARG 130 HD3 -0.14 0.05 -0.09 -0.04 3.22 2.99 1uwvA1 ALA 131 H 0.05 0.62 0.33 -0.55 8.40 8.86 1uwvA1 ALA 131 HA 0.07 0.08 0.59 -0.75 4.34 4.33 1uwvA1 ALA 131 HB3 0.22 0.01 -0.03 -0.04 1.41 1.57 1uwvA1 ARG 132 H 0.15 0.16 0.13 -0.55 8.46 8.35 1uwvA1 ARG 132 HA 0.11 0.24 0.95 -0.75 4.34 4.88 1uwvA1 ARG 132 HB2 0.12 -0.01 0.04 -0.04 1.90 2.01 1uwvA1 ARG 132 HB3 0.16 -0.05 0.19 -0.04 1.80 2.05 1uwvA1 ARG 132 HG2 0.26 -0.02 -0.20 -0.04 1.67 1.67 1uwvA1 ARG 132 HG3 0.22 0.08 -0.13 -0.04 1.67 1.81 1uwvA1 ARG 132 HD2 0.33 0.03 -0.09 -0.04 3.22 3.45 1uwvA1 ARG 132 HD3 0.18 -0.03 -0.04 -0.04 3.22 3.29 1uwvA1 LEU 133 H 0.10 0.68 0.26 -0.55 8.37 8.87 1uwvA1 LEU 133 HA 0.09 0.18 0.91 -0.75 4.35 4.78 1uwvA1 LEU 133 HB2 0.01 0.00 0.21 -0.04 1.64 1.82 1uwvA1 LEU 133 HB3 -0.08 0.19 0.07 -0.04 1.64 1.78 1uwvA1 LEU 133 HG 0.06 -0.14 -0.19 -0.04 1.64 1.33 1uwvA1 LEU 133 HD13 -0.02 0.00 -0.07 -0.04 0.93 0.80 1uwvA1 LEU 133 HD23 -0.53 0.00 -0.02 -0.04 0.89 0.30 1uwvA1 SER 134 H 0.11 0.44 0.35 -0.55 8.46 8.81 1uwvA1 SER 134 HA 0.13 0.02 0.67 -0.75 4.49 4.55 1uwvA1 SER 134 HB2 0.05 -0.01 -0.10 -0.04 3.95 3.85 1uwvA1 SER 134 HB3 0.06 0.01 0.05 -0.04 3.93 4.00 1uwvA1 LEU 135 H 0.07 0.45 0.32 -0.55 8.37 8.67 1uwvA1 LEU 135 HA 0.02 0.41 0.96 -0.75 4.35 4.99 1uwvA1 LEU 135 HB2 0.07 0.06 -0.33 -0.04 1.64 1.40 1uwvA1 LEU 135 HB3 0.04 -0.07 -0.17 -0.04 1.64 1.40 1uwvA1 LEU 135 HG 0.05 0.05 -0.42 -0.04 1.64 1.28 1uwvA1 LEU 135 HD13 0.04 -0.05 -0.32 -0.04 0.93 0.56 1uwvA1 LEU 135 HD23 -0.00 0.03 -0.18 -0.04 0.89 0.70 1uwvA1 ASN 136 H 0.03 0.49 0.15 -0.55 8.53 8.65 1uwvA1 ASN 136 HA 0.06 0.18 0.86 -0.75 4.76 5.10 1uwvA1 ASN 136 HB2 0.02 0.08 -0.24 -0.04 2.88 2.69 1uwvA1 ASN 136 HB3 0.01 -0.09 -0.05 -0.04 2.79 2.62 1uwvA1 ASN 136 HD21 -0.01 -0.02 -0.10 -0.04 7.03 6.85 1uwvA1 ASN 136 HD22 -0.01 -0.07 -0.14 -0.04 7.74 7.47 1uwvA1 TYR 137 H 0.14 0.20 0.19 -0.55 8.29 8.27 1uwvA1 TYR 137 HA -0.03 0.23 0.78 -0.75 4.56 4.79 1uwvA1 TYR 137 HB2 -0.04 0.05 0.03 -0.04 3.06 3.05 1uwvA1 TYR 137 HB3 -0.03 0.01 0.17 -0.04 2.98 3.09 1uwvA1 TYR 137 HD2 -0.04 0.01 -0.11 -0.04 7.15 6.97 1uwvA1 TYR 137 HE2 -0.04 -0.01 -0.09 -0.04 6.85 6.67 1uwvA1 LEU 138 H -0.53 0.71 0.29 -0.55 8.37 8.29 1uwvA1 LEU 138 HA -0.24 0.20 0.89 -0.75 4.35 4.45 1uwvA1 LEU 138 HB2 -0.22 -0.11 0.20 -0.04 1.64 1.47 1uwvA1 LEU 138 HB3 -0.16 -0.09 0.05 -0.04 1.64 1.40 1uwvA1 LEU 138 HG -0.11 0.11 -0.18 -0.04 1.64 1.43 1uwvA1 LEU 138 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.72 1uwvA1 LEU 138 HD23 -0.07 0.02 -0.11 -0.04 0.89 0.69 1uwvA1 PRO 139 HA -0.39 0.13 0.34 -0.51 4.44 4.02 1uwvA1 PRO 139 HB2 0.02 0.03 0.02 -0.04 2.28 2.32 1uwvA1 PRO 139 HB3 0.17 0.08 0.08 -0.04 2.02 2.31 1uwvA1 PRO 139 HG2 -0.04 -0.02 0.12 -0.04 2.03 2.05 1uwvA1 PRO 139 HG3 0.02 0.09 0.10 -0.04 2.03 2.20 1uwvA1 PRO 139 HD2 -0.13 0.04 0.25 -0.04 3.68 3.80 1uwvA1 PRO 139 HD3 -0.13 0.41 0.22 -0.04 3.65 4.11 1uwvA1 LYS 140 H -0.11 0.12 -0.05 -0.55 8.42 7.83 1uwvA1 LYS 140 HA -0.04 0.09 0.42 -0.75 4.32 4.03 1uwvA1 LYS 140 HB2 -0.07 -0.04 0.09 -0.04 1.87 1.82 1uwvA1 LYS 140 HB3 -0.05 0.04 -0.02 -0.04 1.79 1.72 1uwvA1 LYS 140 HG2 -0.03 0.02 0.06 -0.04 1.46 1.47 1uwvA1 LYS 140 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.42 1uwvA1 LYS 140 HD2 -0.03 -0.00 0.04 -0.04 1.69 1.65 1uwvA1 LYS 140 HD3 -0.03 0.01 0.01 -0.04 1.68 1.64 1uwvA1 LYS 140 HE2 -0.01 0.00 0.02 -0.04 2.99 2.95 1uwvA1 LYS 140 HE3 -0.02 0.00 0.02 -0.04 2.99 2.96 1uwvA1 THR 141 H -0.14 0.08 -0.36 -0.55 8.28 7.30 1uwvA1 THR 141 HA -0.05 0.23 0.91 -0.75 4.39 4.73 1uwvA1 THR 141 HB -0.06 0.04 0.07 -0.04 4.32 4.33 1uwvA1 THR 141 HG23 -0.05 -0.02 -0.14 -0.04 1.22 0.97 1uwvA1 GLN 142 H -0.19 0.19 -0.08 -0.55 8.47 7.84 1uwvA1 GLN 142 HA -0.16 0.02 0.35 -0.75 4.36 3.82 1uwvA1 GLN 142 HB2 0.01 0.09 0.03 -0.04 2.15 2.24 1uwvA1 GLN 142 HB3 0.09 -0.01 0.16 -0.04 2.02 2.22 1uwvA1 GLN 142 HG2 0.08 -0.04 0.02 -0.04 2.40 2.41 1uwvA1 GLN 142 HG3 -0.01 0.18 -0.08 -0.04 2.39 2.44 1uwvA1 GLN 142 HE21 0.01 -0.06 -0.03 -0.04 6.97 6.86 1uwvA1 GLN 142 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.65 1uwvA1 GLN 143 H -0.21 0.09 -0.05 -0.55 8.47 7.75 1uwvA1 GLN 143 HA -0.02 0.22 0.85 -0.75 4.36 4.66 1uwvA1 GLN 143 HB2 -0.09 -0.12 -0.03 -0.04 2.15 1.87 1uwvA1 GLN 143 HB3 -0.05 0.06 -0.07 -0.04 2.02 1.92 1uwvA1 GLN 143 HG2 -0.03 0.04 -0.00 -0.04 2.40 2.37 1uwvA1 GLN 143 HG3 -0.05 0.20 -0.32 -0.04 2.39 2.18 1uwvA1 GLN 143 HE21 -0.03 -0.05 -0.03 -0.04 6.97 6.82 1uwvA1 GLN 143 HE22 -0.03 0.04 -0.02 -0.04 7.69 7.64 1uwvA1 LEU 144 H 0.01 0.22 0.12 -0.55 8.37 8.17 1uwvA1 LEU 144 HA 0.06 0.19 0.89 -0.75 4.35 4.73 1uwvA1 LEU 144 HB2 0.06 0.04 -0.03 -0.04 1.64 1.66 1uwvA1 LEU 144 HB3 0.01 -0.02 0.12 -0.04 1.64 1.71 1uwvA1 LEU 144 HG 0.00 0.04 -0.25 -0.04 1.64 1.39 1uwvA1 LEU 144 HD13 0.05 0.02 -0.16 -0.04 0.93 0.80 1uwvA1 LEU 144 HD23 -0.01 0.02 -0.23 -0.04 0.89 0.62 1uwvA1 GLN 145 H -0.00 0.71 0.19 -0.55 8.47 8.82 1uwvA1 GLN 145 HA -0.04 0.15 0.67 -0.75 4.36 4.39 1uwvA1 GLN 145 HB2 -0.02 -0.01 0.05 -0.04 2.15 2.13 1uwvA1 GLN 145 HB3 -0.04 0.02 -0.06 -0.04 2.02 1.90 1uwvA1 GLN 145 HG2 -0.04 -0.01 -0.09 -0.04 2.40 2.21 1uwvA1 GLN 145 HG3 -0.04 0.05 -0.10 -0.04 2.39 2.26 1uwvA1 GLN 145 HE21 -0.03 -0.04 0.01 -0.04 6.97 6.86 1uwvA1 GLN 145 HE22 -0.04 -0.02 -0.03 -0.04 7.69 7.56 1uwvA1 GLY 147 HA2 -0.51 -0.09 0.30 -0.51 4.01 3.20 1uwvA1 GLY 147 HA3 -0.24 0.20 0.46 -0.51 4.01 3.92 1uwvA1 PHE 148 H -0.06 0.28 0.26 -0.55 8.34 8.27 1uwvA1 PHE 148 HA 0.03 0.17 0.87 -0.75 4.62 4.93 1uwvA1 PHE 148 HB2 0.04 -0.08 0.10 -0.04 3.15 3.16 1uwvA1 PHE 148 HB3 0.04 -0.00 0.14 -0.04 3.06 3.19 1uwvA1 PHE 148 HD2 0.06 0.05 0.04 -0.04 7.28 7.39 1uwvA1 PHE 148 HE2 0.06 -0.00 -0.13 -0.04 7.38 7.26 1uwvA1 PHE 148 HZ 0.04 -0.02 -0.08 -0.04 7.32 7.22 1uwvA1 ARG 149 H 0.16 0.10 0.19 -0.55 8.46 8.35 1uwvA1 ARG 149 HA 0.06 0.28 0.50 -0.75 4.34 4.43 1uwvA1 ARG 149 HB2 0.04 -0.09 0.13 -0.04 1.90 1.93 1uwvA1 ARG 149 HB3 0.03 0.26 0.17 -0.04 1.80 2.21 1uwvA1 ARG 149 HG2 0.05 0.11 -0.05 -0.04 1.67 1.74 1uwvA1 ARG 149 HG3 0.07 -0.08 0.10 -0.04 1.67 1.72 1uwvA1 ARG 149 HD2 0.02 0.02 0.07 -0.04 3.22 3.29 1uwvA1 ARG 149 HD3 0.03 -0.05 0.05 -0.04 3.22 3.21 1uwvA1 LYS 150 H 0.02 0.51 0.16 -0.55 8.42 8.55 1uwvA1 LYS 150 HA 0.02 0.07 0.69 -0.75 4.32 4.34 1uwvA1 LYS 150 HB2 0.00 -0.05 -0.03 -0.04 1.87 1.75 1uwvA1 LYS 150 HB3 -0.01 0.09 -0.08 -0.04 1.79 1.76 1uwvA1 LYS 150 HG2 -0.01 0.12 -0.05 -0.04 1.46 1.48 1uwvA1 LYS 150 HG3 -0.01 -0.03 -0.28 -0.04 1.46 1.10 1uwvA1 LYS 150 HD2 -0.02 -0.03 -0.11 -0.04 1.69 1.49 1uwvA1 LYS 150 HD3 -0.01 -0.09 -0.13 -0.04 1.68 1.41 1uwvA1 LYS 150 HE2 -0.02 0.10 -0.02 -0.04 2.99 3.01 1uwvA1 LYS 150 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 1uwvA1 ALA 151 H -0.01 0.40 0.07 -0.55 8.40 8.31 1uwvA1 ALA 151 HA -0.01 0.01 0.47 -0.75 4.34 4.05 1uwvA1 ALA 151 HB3 -0.03 0.03 0.02 -0.04 1.41 1.39 1uwvA1 GLY 152 H -0.02 0.14 0.22 -0.55 8.43 8.22 1uwvA1 GLY 152 HA2 -0.03 -0.02 0.33 -0.51 4.01 3.78 1uwvA1 GLY 152 HA3 -0.02 0.03 0.31 -0.51 4.01 3.82 1uwvA1 SER 153 H -0.01 0.46 -0.07 -0.55 8.46 8.29 1uwvA1 SER 153 HA -0.01 0.06 0.54 -0.75 4.49 4.32 1uwvA1 SER 153 HB2 -0.01 0.18 -0.16 -0.04 3.95 3.92 1uwvA1 SER 153 HB3 -0.01 0.03 -0.26 -0.04 3.93 3.65 1uwvA1 SER 154 H -0.00 0.13 0.14 -0.55 8.46 8.17 1uwvA1 SER 154 HA 0.01 0.21 0.85 -0.75 4.49 4.80 1uwvA1 SER 154 HB2 0.00 0.04 0.10 -0.04 3.95 4.06 1uwvA1 SER 154 HB3 -0.00 -0.00 0.06 -0.04 3.93 3.95 1uwvA1 ASP 155 H -0.00 -0.04 -0.09 -0.55 8.40 7.72 1uwvA1 ASP 155 HA -0.00 0.06 0.35 -0.75 4.63 4.29 1uwvA1 ASP 155 HB2 -0.01 -0.03 -0.02 -0.04 2.71 2.61 1uwvA1 ASP 155 HB3 -0.01 0.10 -0.06 -0.04 2.70 2.69 1uwvA1 ILE 156 H -0.01 0.10 0.08 -0.55 8.25 7.88 1uwvA1 ILE 156 HA 0.02 0.29 0.62 -0.75 4.18 4.35 1uwvA1 ILE 156 HB -0.02 -0.10 -0.04 -0.04 1.89 1.69 1uwvA1 ILE 156 HG12 0.03 0.04 -0.34 -0.04 1.49 1.18 1uwvA1 ILE 156 HG13 0.01 -0.03 -0.19 -0.04 1.21 0.96 1uwvA1 ILE 156 HG23 -0.03 -0.01 -0.59 -0.04 0.93 0.26 1uwvA1 ILE 156 HD13 0.01 0.04 -0.42 -0.04 0.88 0.48 1uwvA1 VAL 157 H 0.00 0.58 0.17 -0.55 8.24 8.45 1uwvA1 VAL 157 HA -0.08 0.08 0.72 -0.75 4.13 4.10 1uwvA1 VAL 157 HB -0.03 -0.09 0.05 -0.04 2.12 2.00 1uwvA1 VAL 157 HG13 -0.20 0.03 -0.11 -0.04 0.97 0.65 1uwvA1 VAL 157 HG23 0.01 0.01 -0.19 -0.04 0.95 0.73 1uwvA1 ASP 158 H -0.12 0.14 0.04 -0.55 8.40 7.91 1uwvA1 ASP 158 HA -0.12 0.12 0.53 -0.75 4.63 4.40 1uwvA1 ASP 158 HB2 -0.11 -0.05 0.16 -0.04 2.71 2.67 1uwvA1 ASP 158 HB3 -0.09 0.03 -0.06 -0.04 2.70 2.55 1uwvA1 VAL 159 H -0.17 0.27 0.27 -0.55 8.24 8.06 1uwvA1 VAL 159 HA -0.02 0.03 0.82 -0.75 4.13 4.22 1uwvA1 VAL 159 HB -0.29 0.08 0.18 -0.04 2.12 2.05 1uwvA1 VAL 159 HG13 0.02 0.03 -0.17 -0.04 0.97 0.81 1uwvA1 VAL 159 HG23 -0.40 0.03 0.07 -0.04 0.95 0.61 1uwvA1 LYS 160 H 0.71 0.03 0.23 -0.55 8.42 8.82 1uwvA1 LYS 160 HA 0.05 0.21 0.77 -0.75 4.32 4.59 1uwvA1 LYS 160 HB2 0.12 -0.06 0.04 -0.04 1.87 1.93 1uwvA1 LYS 160 HB3 0.05 0.01 0.03 -0.04 1.79 1.84 1uwvA1 LYS 160 HG2 0.12 0.07 -0.15 -0.04 1.46 1.46 1uwvA1 LYS 160 HG3 0.10 -0.01 -0.04 -0.04 1.46 1.46 1uwvA1 LYS 160 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.63 1uwvA1 LYS 160 HD3 0.01 0.07 -0.28 -0.04 1.68 1.43 1uwvA1 LYS 160 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.87 1uwvA1 LYS 160 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1uwvA1 GLN 161 H 0.05 0.03 0.24 -0.55 8.47 8.24 1uwvA1 GLN 161 HA -0.01 0.22 0.59 -0.75 4.36 4.41 1uwvA1 GLN 161 HB2 -0.19 -0.07 0.10 -0.04 2.15 1.95 1uwvA1 GLN 161 HB3 -0.10 -0.02 0.06 -0.04 2.02 1.93 1uwvA1 GLN 161 HG2 -0.05 0.02 0.06 -0.04 2.40 2.38 1uwvA1 GLN 161 HG3 -0.04 0.16 -0.11 -0.04 2.39 2.35 1uwvA1 GLN 161 HE21 -0.05 -0.00 -0.01 -0.04 6.97 6.87 1uwvA1 GLN 161 HE22 -0.04 0.05 -0.06 -0.04 7.69 7.60 1uwvA1 CYS 162 H 0.02 0.25 -0.09 -0.55 8.50 8.13 1uwvA1 CYS 162 HA 0.11 0.06 0.42 -0.75 4.58 4.42 1uwvA1 CYS 162 HB2 0.20 0.15 -0.01 -0.04 2.97 3.27 1uwvA1 CYS 162 HB3 0.13 0.05 0.10 -0.04 2.97 3.20 1uwvA1 PRO 163 HA 0.03 0.18 0.52 -0.51 4.44 4.67 1uwvA1 PRO 163 HB2 -0.13 0.04 0.00 -0.04 2.28 2.15 1uwvA1 PRO 163 HB3 -0.21 0.10 0.09 -0.04 2.02 1.96 1uwvA1 PRO 163 HG2 0.09 -0.00 -0.03 -0.04 2.03 2.04 1uwvA1 PRO 163 HG3 -0.21 0.15 -0.28 -0.04 2.03 1.65 1uwvA1 PRO 163 HD2 0.06 0.07 0.09 -0.04 3.68 3.86 1uwvA1 PRO 163 HD3 -0.05 0.14 0.01 -0.04 3.65 3.71 1uwvA1 ILE 164 H 0.17 0.07 -0.28 -0.55 8.25 7.66 1uwvA1 ILE 164 HA 0.10 -0.01 0.82 -0.75 4.18 4.33 1uwvA1 ILE 164 HB -0.62 0.04 0.10 -0.04 1.89 1.36 1uwvA1 ILE 164 HG12 0.08 -0.10 -0.02 -0.04 1.49 1.41 1uwvA1 ILE 164 HG13 -0.09 0.05 -0.20 -0.04 1.21 0.92 1uwvA1 ILE 164 HG23 0.22 0.04 0.01 -0.04 0.93 1.15 1uwvA1 ILE 164 HD13 0.01 0.02 -0.06 -0.04 0.88 0.80 1uwvA1 LEU 165 H 0.04 0.37 -0.23 -0.55 8.37 8.01 1uwvA1 LEU 165 HA -0.06 0.09 0.40 -0.75 4.35 4.02 1uwvA1 LEU 165 HB2 0.08 -0.09 0.09 -0.04 1.64 1.68 1uwvA1 LEU 165 HB3 0.04 0.03 0.01 -0.04 1.64 1.68 1uwvA1 LEU 165 HG 0.04 -0.01 -0.15 -0.04 1.64 1.48 1uwvA1 LEU 165 HD13 0.05 0.03 -0.16 -0.04 0.93 0.81 1uwvA1 LEU 165 HD23 0.12 -0.01 -0.16 -0.04 0.89 0.80 1uwvA1 ALA 166 H -0.03 0.79 0.20 -0.55 8.40 8.81 1uwvA1 ALA 166 HA 0.01 0.29 0.48 -0.75 4.34 4.36 1uwvA1 ALA 166 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.41 1uwvA1 PRO 167 HA 0.01 0.07 0.36 -0.51 4.44 4.37 1uwvA1 PRO 167 HB2 0.01 0.01 0.05 -0.04 2.28 2.30 1uwvA1 PRO 167 HB3 0.01 0.04 0.09 -0.04 2.02 2.11 1uwvA1 PRO 167 HG2 0.02 0.04 0.12 -0.04 2.03 2.17 1uwvA1 PRO 167 HG3 0.03 0.07 0.13 -0.04 2.03 2.22 1uwvA1 PRO 167 HD2 0.02 0.08 0.25 -0.04 3.68 3.99 1uwvA1 PRO 167 HD3 0.04 0.26 0.34 -0.04 3.65 4.25 1uwvA1 GLN 168 H 0.00 0.15 -0.13 -0.55 8.47 7.94 1uwvA1 GLN 168 HA 0.00 0.08 0.48 -0.75 4.36 4.18 1uwvA1 GLN 168 HB2 -0.00 -0.04 0.04 -0.04 2.15 2.11 1uwvA1 GLN 168 HB3 -0.01 0.07 -0.01 -0.04 2.02 2.03 1uwvA1 GLN 168 HG2 -0.01 0.05 0.04 -0.04 2.40 2.44 1uwvA1 GLN 168 HG3 -0.00 -0.06 0.04 -0.04 2.39 2.32 1uwvA1 GLN 168 HE21 -0.03 0.05 -0.02 -0.04 6.97 6.93 1uwvA1 GLN 168 HE22 -0.02 0.03 0.01 -0.04 7.69 7.67 1uwvA1 LEU 169 H 0.01 0.22 -0.38 -0.55 8.37 7.67 1uwvA1 LEU 169 HA 0.03 0.10 0.31 -0.75 4.35 4.04 1uwvA1 LEU 169 HB2 0.02 0.11 -0.03 -0.04 1.64 1.71 1uwvA1 LEU 169 HB3 0.04 -0.01 -0.13 -0.04 1.64 1.50 1uwvA1 LEU 169 HG 0.00 -0.08 -0.06 -0.04 1.64 1.46 1uwvA1 LEU 169 HD13 0.01 0.03 -0.22 -0.04 0.93 0.71 1uwvA1 LEU 169 HD23 0.02 0.01 -0.28 -0.04 0.89 0.60 1uwvA1 GLU 170 H 0.02 0.53 -0.10 -0.55 8.60 8.51 1uwvA1 GLU 170 HA 0.03 0.01 0.48 -0.75 4.29 4.06 1uwvA1 GLU 170 HB2 0.03 0.12 -0.03 -0.04 2.09 2.17 1uwvA1 GLU 170 HB3 0.01 0.03 0.03 -0.04 1.99 2.02 1uwvA1 GLU 170 HG2 0.01 0.06 -0.15 -0.04 2.34 2.22 1uwvA1 GLU 170 HG3 0.03 -0.15 -0.01 -0.04 2.34 2.16 1uwvA1 ALA 171 H 0.01 0.63 -0.18 -0.55 8.40 8.32 1uwvA1 ALA 171 HA 0.01 0.00 0.42 -0.75 4.34 4.01 1uwvA1 ALA 171 HB3 0.01 0.01 0.08 -0.04 1.41 1.46 1uwvA1 LEU 172 H 0.03 0.30 -0.52 -0.55 8.37 7.63 1uwvA1 LEU 172 HA 0.07 0.05 0.49 -0.75 4.35 4.20 1uwvA1 LEU 172 HB2 0.05 0.18 0.12 -0.04 1.64 1.95 1uwvA1 LEU 172 HB3 0.11 -0.11 0.02 -0.04 1.64 1.62 1uwvA1 LEU 172 HG 0.02 0.09 0.02 -0.04 1.64 1.74 1uwvA1 LEU 172 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.85 1uwvA1 LEU 172 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 1uwvA1 LEU 173 H 0.03 0.43 -0.30 -0.55 8.37 7.98 1uwvA1 LEU 173 HA 0.01 -0.03 0.19 -0.75 4.35 3.78 1uwvA1 LEU 173 HB2 0.01 0.16 0.07 -0.04 1.64 1.84 1uwvA1 LEU 173 HB3 -0.00 0.01 -0.11 -0.04 1.64 1.50 1uwvA1 LEU 173 HG 0.03 0.14 0.08 -0.04 1.64 1.84 1uwvA1 LEU 173 HD13 0.03 -0.02 -0.24 -0.04 0.93 0.66 1uwvA1 LEU 173 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.72 1uwvA1 PRO 174 HA -0.01 0.06 0.64 -0.51 4.44 4.62 1uwvA1 PRO 174 HB2 0.01 -0.01 -0.00 -0.04 2.28 2.24 1uwvA1 PRO 174 HB3 0.00 0.01 0.13 -0.04 2.02 2.12 1uwvA1 PRO 174 HG2 0.02 0.08 0.04 -0.04 2.03 2.13 1uwvA1 PRO 174 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 1uwvA1 PRO 174 HD2 0.02 0.23 -0.16 -0.04 3.68 3.73 1uwvA1 PRO 174 HD3 0.01 0.19 0.12 -0.04 3.65 3.93 1uwvA1 LYS 175 H 0.06 0.40 -0.33 -0.55 8.42 7.99 1uwvA1 LYS 175 HA 0.06 0.02 0.34 -0.75 4.32 3.98 1uwvA1 LYS 175 HB2 0.25 0.13 0.14 -0.04 1.87 2.35 1uwvA1 LYS 175 HB3 0.39 -0.04 0.04 -0.04 1.79 2.14 1uwvA1 LYS 175 HG2 0.09 -0.06 -0.02 -0.04 1.46 1.43 1uwvA1 LYS 175 HG3 0.07 -0.01 0.00 -0.04 1.46 1.48 1uwvA1 LYS 175 HD2 0.05 0.18 0.01 -0.04 1.69 1.89 1uwvA1 LYS 175 HD3 0.07 -0.01 -0.00 -0.04 1.68 1.70 1uwvA1 LYS 175 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 1uwvA1 LYS 175 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 1uwvA1 VAL 176 H 0.06 0.67 0.04 -0.55 8.24 8.46 1uwvA1 VAL 176 HA -0.43 -0.01 0.36 -0.75 4.13 3.30 1uwvA1 VAL 176 HB -0.01 0.10 0.03 -0.04 2.12 2.21 1uwvA1 VAL 176 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.68 1uwvA1 VAL 176 HG23 0.15 0.02 -0.06 -0.04 0.95 1.02 1uwvA1 ARG 177 H -0.05 0.50 -0.26 -0.55 8.46 8.09 1uwvA1 ARG 177 HA -0.07 0.02 0.32 -0.75 4.34 3.86 1uwvA1 ARG 177 HB2 -0.04 0.10 0.11 -0.04 1.90 2.02 1uwvA1 ARG 177 HB3 -0.04 0.08 0.15 -0.04 1.80 1.96 1uwvA1 ARG 177 HG2 -0.04 -0.03 -0.24 -0.04 1.67 1.32 1uwvA1 ARG 177 HG3 -0.04 -0.01 -0.01 -0.04 1.67 1.57 1uwvA1 ARG 177 HD2 -0.02 -0.02 -0.00 -0.04 3.22 3.14 1uwvA1 ARG 177 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.08 1uwvA1 ALA 178 H -0.07 0.53 -0.17 -0.55 8.40 8.15 1uwvA1 ALA 178 HA -0.05 0.02 0.41 -0.75 4.34 3.96 1uwvA1 ALA 178 HB3 -0.03 0.00 0.08 -0.04 1.41 1.42 1uwvA1 CYS 179 H -0.27 0.48 -0.26 -0.55 8.50 7.90 1uwvA1 CYS 179 HA -0.17 0.00 0.47 -0.75 4.58 4.13 1uwvA1 CYS 179 HB2 -0.84 -0.00 0.06 -0.04 2.97 2.14 1uwvA1 CYS 179 HB3 -0.80 0.11 0.16 -0.04 2.97 2.39 1uwvA1 LEU 180 H -0.20 0.76 0.01 -0.55 8.37 8.40 1uwvA1 LEU 180 HA -0.09 -0.05 0.36 -0.75 4.35 3.81 1uwvA1 LEU 180 HB2 -0.07 0.10 0.03 -0.04 1.64 1.66 1uwvA1 LEU 180 HB3 -0.05 -0.05 -0.03 -0.04 1.64 1.47 1uwvA1 LEU 180 HG -0.14 0.22 0.05 -0.04 1.64 1.72 1uwvA1 LEU 180 HD13 -0.04 -0.00 -0.13 -0.04 0.93 0.72 1uwvA1 LEU 180 HD23 -0.07 -0.04 -0.08 -0.04 0.89 0.66 1uwvA1 GLY 181 H -0.08 0.52 -0.32 -0.55 8.43 8.01 1uwvA1 GLY 181 HA2 -0.02 0.00 0.33 -0.51 4.01 3.81 1uwvA1 GLY 181 HA3 -0.03 0.04 0.27 -0.51 4.01 3.78 1uwvA1 SER 182 H -0.07 0.38 -0.60 -0.55 8.46 7.63 1uwvA1 SER 182 HA -0.03 0.09 0.71 -0.75 4.49 4.51 1uwvA1 SER 182 HB2 -0.03 -0.15 0.13 -0.04 3.95 3.86 1uwvA1 SER 182 HB3 -0.04 0.11 0.11 -0.04 3.93 4.07 1uwvA1 LEU 183 H -0.05 0.48 -0.30 -0.55 8.37 7.95 1uwvA1 LEU 183 HA -0.04 -0.05 0.36 -0.75 4.35 3.87 1uwvA1 LEU 183 HB2 -0.05 0.19 0.05 -0.04 1.64 1.78 1uwvA1 LEU 183 HB3 -0.05 -0.31 0.03 -0.04 1.64 1.26 1uwvA1 LEU 183 HG -0.07 0.24 0.08 -0.04 1.64 1.85 1uwvA1 LEU 183 HD13 -0.06 -0.02 -0.04 -0.04 0.93 0.77 1uwvA1 LEU 183 HD23 -0.05 -0.05 -0.08 -0.04 0.89 0.67 1uwvA1 GLN 184 H -0.03 0.02 0.16 -0.55 8.47 8.08 1uwvA1 GLN 184 HA -0.05 0.17 0.56 -0.75 4.36 4.29 1uwvA1 GLN 184 HB2 -0.02 -0.13 0.08 -0.04 2.15 2.04 1uwvA1 GLN 184 HB3 -0.02 0.04 0.06 -0.04 2.02 2.06 1uwvA1 GLN 184 HG2 -0.02 0.10 0.07 -0.04 2.40 2.51 1uwvA1 GLN 184 HG3 -0.02 -0.02 0.11 -0.04 2.39 2.42 1uwvA1 GLN 184 HE21 -0.01 -0.04 0.03 -0.04 6.97 6.91 1uwvA1 GLN 184 HE22 -0.01 0.08 0.03 -0.04 7.69 7.75 1uwvA1 ALA 185 H -0.05 -0.03 -0.23 -0.55 8.40 7.55 1uwvA1 ALA 185 HA -0.03 0.13 0.17 -0.75 4.34 3.86 1uwvA1 ALA 185 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 1uwvA1 ARG 187 HA -0.50 -0.06 0.26 -0.75 4.34 3.29 1uwvA1 ARG 187 HB2 -1.17 -0.05 0.09 -0.04 1.90 0.73 1uwvA1 ARG 187 HB3 -1.22 0.03 0.08 -0.04 1.80 0.65 1uwvA1 ARG 187 HG2 -1.32 0.00 -0.18 -0.04 1.67 0.13 1uwvA1 ARG 187 HG3 -0.90 -0.01 -0.23 -0.04 1.67 0.50 1uwvA1 ARG 187 HD2 -0.10 -0.03 -0.04 -0.04 3.22 3.00 1uwvA1 ARG 187 HD3 -0.34 -0.01 -0.01 -0.04 3.22 2.82 1uwvA1 HIS 188 H -0.16 0.71 0.74 -0.55 8.41 9.14 1uwvA1 HIS 188 HA -0.01 0.16 0.75 -0.75 4.63 4.77 1uwvA1 HIS 188 HB2 -0.01 0.04 0.05 -0.04 3.26 3.31 1uwvA1 HIS 188 HB3 0.02 -0.15 0.13 -0.04 3.20 3.15 1uwvA1 HIS 188 HD2 -0.03 0.11 -0.22 -0.04 6.97 6.79 1uwvA1 HIS 188 HE1 -0.05 -0.04 -0.08 -0.04 7.75 7.53 1uwvA1 LEU 189 H 0.03 0.21 -0.03 -0.55 8.37 8.03 1uwvA1 LEU 189 HA 0.13 0.05 0.98 -0.75 4.35 4.75 1uwvA1 LEU 189 HB2 0.04 0.00 -0.08 -0.04 1.64 1.56 1uwvA1 LEU 189 HB3 0.06 0.04 -0.07 -0.04 1.64 1.63 1uwvA1 LEU 189 HG -0.01 0.13 -0.17 -0.04 1.64 1.56 1uwvA1 LEU 189 HD13 -0.01 -0.00 -0.12 -0.04 0.93 0.75 1uwvA1 LEU 189 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.80 1uwvA1 GLY 190 H 0.14 0.69 0.36 -0.55 8.43 9.08 1uwvA1 GLY 190 HA2 0.08 0.13 0.67 -0.51 4.01 4.38 1uwvA1 GLY 190 HA3 0.14 -0.05 0.26 -0.51 4.01 3.84 1uwvA1 HIS 191 H 0.30 0.33 0.37 -0.55 8.41 8.87 1uwvA1 HIS 191 HA 0.04 0.22 0.59 -0.75 4.63 4.72 1uwvA1 HIS 191 HB2 0.05 0.10 -0.01 -0.04 3.26 3.36 1uwvA1 HIS 191 HB3 0.04 0.08 -0.12 -0.04 3.20 3.15 1uwvA1 HIS 191 HD2 0.04 -0.12 0.05 -0.04 6.97 6.90 1uwvA1 HIS 191 HE1 0.04 0.00 -0.10 -0.04 7.75 7.65 1uwvA1 VAL 192 H 0.03 0.64 0.30 -0.55 8.24 8.66 1uwvA1 VAL 192 HA -0.09 0.29 1.16 -0.75 4.13 4.74 1uwvA1 VAL 192 HB 0.00 -0.05 -0.09 -0.04 2.12 1.94 1uwvA1 VAL 192 HG13 0.00 0.00 -0.01 -0.04 0.97 0.92 1uwvA1 VAL 192 HG23 0.01 0.00 -0.19 -0.04 0.95 0.73 1uwvA1 GLU 193 H -0.07 0.81 0.40 -0.55 8.60 9.20 1uwvA1 GLU 193 HA 0.02 0.17 1.20 -0.75 4.29 4.93 1uwvA1 GLU 193 HB2 -0.03 0.05 0.16 -0.04 2.09 2.23 1uwvA1 GLU 193 HB3 0.01 0.01 -0.07 -0.04 1.99 1.91 1uwvA1 GLU 193 HG2 0.03 -0.02 -0.06 -0.04 2.34 2.25 1uwvA1 GLU 193 HG3 -0.03 -0.08 -0.06 -0.04 2.34 2.13 1uwvA1 LEU 194 H 0.05 0.46 0.38 -0.55 8.37 8.71 1uwvA1 LEU 194 HA 0.05 0.39 0.99 -0.75 4.35 5.03 1uwvA1 LEU 194 HB2 0.06 -0.11 0.14 -0.04 1.64 1.68 1uwvA1 LEU 194 HB3 0.05 -0.03 0.03 -0.04 1.64 1.64 1uwvA1 LEU 194 HG 0.05 -0.00 -0.22 -0.04 1.64 1.42 1uwvA1 LEU 194 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 1uwvA1 LEU 194 HD23 0.07 0.05 -0.13 -0.04 0.89 0.84 1uwvA1 VAL 195 H 0.04 0.60 0.26 -0.55 8.24 8.59 1uwvA1 VAL 195 HA -0.00 0.25 1.09 -0.75 4.13 4.71 1uwvA1 VAL 195 HB 0.08 -0.07 0.08 -0.04 2.12 2.17 1uwvA1 VAL 195 HG13 0.03 -0.00 -0.20 -0.04 0.97 0.75 1uwvA1 VAL 195 HG23 0.03 0.02 -0.24 -0.04 0.95 0.72 1uwvA1 GLN 196 H -0.03 0.77 0.35 -0.55 8.47 9.02 1uwvA1 GLN 196 HA -0.01 0.15 1.07 -0.75 4.36 4.81 1uwvA1 GLN 196 HB2 -0.01 -0.07 0.06 -0.04 2.15 2.08 1uwvA1 GLN 196 HB3 -0.04 -0.01 0.25 -0.04 2.02 2.18 1uwvA1 GLN 196 HG2 -0.02 -0.12 -0.02 -0.04 2.40 2.20 1uwvA1 GLN 196 HG3 -0.03 0.03 -0.19 -0.04 2.39 2.15 1uwvA1 GLN 196 HE21 -0.04 -0.05 -0.14 -0.04 6.97 6.70 1uwvA1 GLN 196 HE22 -0.05 0.11 -0.11 -0.04 7.69 7.60 1uwvA1 ALA 197 H -0.03 0.61 0.30 -0.55 8.40 8.73 1uwvA1 ALA 197 HA -0.03 0.11 0.83 -0.75 4.34 4.51 1uwvA1 ALA 197 HB3 0.14 0.07 -0.00 -0.04 1.41 1.57 1uwvA1 THR 198 H 0.01 0.10 0.30 -0.55 8.28 8.15 1uwvA1 THR 198 HA -0.10 0.06 0.47 -0.75 4.39 4.07 1uwvA1 THR 198 HB -0.27 0.08 0.02 -0.04 4.32 4.11 1uwvA1 THR 198 HG23 0.15 0.02 0.03 -0.04 1.22 1.37 1uwvA1 SER 199 H -0.66 0.30 -0.13 -0.55 8.46 7.42 1uwvA1 SER 199 HA -1.10 0.05 0.33 -0.75 4.49 3.01 1uwvA1 SER 199 HB2 -0.75 0.01 -0.02 -0.04 3.95 3.15 1uwvA1 SER 199 HB3 -2.61 -0.04 0.06 -0.04 3.93 1.30 1uwvA1 GLY 200 H -0.23 0.31 -0.15 -0.55 8.43 7.82 1uwvA1 GLY 200 HA2 -0.10 0.04 0.35 -0.51 4.01 3.80 1uwvA1 GLY 200 HA3 -0.10 0.11 0.53 -0.51 4.01 4.04 1uwvA1 THR 201 H -0.04 0.25 0.27 -0.55 8.28 8.21 1uwvA1 THR 201 HA -0.00 0.22 1.05 -0.75 4.39 4.91 1uwvA1 THR 201 HB -0.01 0.04 0.17 -0.04 4.32 4.47 1uwvA1 THR 201 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 1uwvA1 LEU 202 H 0.04 0.72 0.36 -0.55 8.37 8.95 1uwvA1 LEU 202 HA 0.10 0.28 0.97 -0.75 4.35 4.94 1uwvA1 LEU 202 HB2 0.09 -0.04 0.11 -0.04 1.64 1.76 1uwvA1 LEU 202 HB3 0.17 0.05 0.06 -0.04 1.64 1.88 1uwvA1 LEU 202 HG 0.09 0.04 -0.12 -0.04 1.64 1.61 1uwvA1 LEU 202 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.77 1uwvA1 LEU 202 HD23 0.09 -0.00 -0.25 -0.04 0.89 0.70 1uwvA1 ILE 204 HA 0.14 0.02 0.40 -0.75 4.18 3.98 1uwvA1 ILE 204 HB -0.01 -0.08 0.12 -0.04 1.89 1.89 1uwvA1 ILE 204 HG12 -0.02 -0.07 -0.10 -0.04 1.49 1.26 1uwvA1 ILE 204 HG13 0.10 -0.02 -0.05 -0.04 1.21 1.20 1uwvA1 ILE 204 HG23 0.03 -0.02 -0.29 -0.04 0.93 0.60 1uwvA1 ILE 204 HD13 -0.01 0.01 -0.17 -0.04 0.88 0.67 1uwvA1 LEU 205 H 0.09 0.46 0.35 -0.55 8.37 8.72 1uwvA1 LEU 205 HA 0.01 0.24 1.13 -0.75 4.35 4.97 1uwvA1 LEU 205 HB2 0.05 0.02 0.09 -0.04 1.64 1.76 1uwvA1 LEU 205 HB3 0.09 -0.08 0.23 -0.04 1.64 1.84 1uwvA1 LEU 205 HG 0.14 -0.04 -0.31 -0.04 1.64 1.38 1uwvA1 LEU 205 HD13 0.04 0.06 -0.00 -0.04 0.93 0.99 1uwvA1 LEU 205 HD23 -0.01 -0.03 -0.05 -0.04 0.89 0.76 1uwvA1 ARG 206 H -0.03 0.70 0.36 -0.55 8.46 8.93 1uwvA1 ARG 206 HA 0.05 0.26 0.93 -0.75 4.34 4.82 1uwvA1 ARG 206 HB2 0.11 0.02 0.05 -0.04 1.90 2.04 1uwvA1 ARG 206 HB3 0.43 -0.16 0.27 -0.04 1.80 2.30 1uwvA1 ARG 206 HG2 0.29 -0.06 -0.07 -0.04 1.67 1.79 1uwvA1 ARG 206 HG3 0.14 0.00 -0.23 -0.04 1.67 1.54 1uwvA1 ARG 206 HD2 0.02 0.34 0.02 -0.04 3.22 3.56 1uwvA1 ARG 206 HD3 0.15 -0.02 -0.07 -0.04 3.22 3.25 1uwvA1 HIS 207 H -0.23 0.61 0.33 -0.55 8.41 8.57 1uwvA1 HIS 207 HA 0.07 0.05 1.05 -0.75 4.63 5.05 1uwvA1 HIS 207 HB2 0.04 0.07 0.21 -0.04 3.26 3.54 1uwvA1 HIS 207 HB3 0.04 -0.02 -0.15 -0.04 3.20 3.03 1uwvA1 HIS 207 HD2 0.03 0.13 -0.11 -0.04 6.97 6.98 1uwvA1 HIS 207 HE1 0.02 -0.12 -0.10 -0.04 7.75 7.51 1uwvA1 THR 208 H 0.17 0.53 0.35 -0.55 8.28 8.78 1uwvA1 THR 208 HA -0.01 0.18 0.45 -0.75 4.39 4.24 1uwvA1 THR 208 HB 0.02 -0.06 0.05 -0.04 4.32 4.29 1uwvA1 THR 208 HG23 0.07 0.03 -0.26 -0.04 1.22 1.01 1uwvA1 ALA 209 H 0.16 0.15 0.16 -0.55 8.40 8.32 1uwvA1 ALA 209 HA 0.01 0.15 0.62 -0.75 4.34 4.37 1uwvA1 ALA 209 HB3 -0.09 0.00 0.03 -0.04 1.41 1.31 1uwvA1 PRO 210 HA 0.12 -0.01 0.39 -0.51 4.44 4.44 1uwvA1 PRO 210 HB2 0.02 -0.01 -0.00 -0.04 2.28 2.24 1uwvA1 PRO 210 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 1uwvA1 PRO 210 HG2 0.01 0.02 0.07 -0.04 2.03 2.08 1uwvA1 PRO 210 HG3 0.02 0.04 0.07 -0.04 2.03 2.13 1uwvA1 PRO 210 HD2 -0.01 0.09 0.18 -0.04 3.68 3.90 1uwvA1 PRO 210 HD3 0.01 0.16 0.19 -0.04 3.65 3.97 1uwvA1 LEU 211 H -0.00 0.09 0.18 -0.55 8.37 8.09 1uwvA1 LEU 211 HA -0.06 0.09 0.78 -0.75 4.35 4.40 1uwvA1 LEU 211 HB2 -0.14 -0.02 0.11 -0.04 1.64 1.55 1uwvA1 LEU 211 HB3 -0.12 -0.06 0.05 -0.04 1.64 1.47 1uwvA1 LEU 211 HG -0.88 0.03 0.03 -0.04 1.64 0.78 1uwvA1 LEU 211 HD13 -0.30 0.00 -0.06 -0.04 0.93 0.53 1uwvA1 LEU 211 HD23 -0.23 0.02 -0.03 -0.04 0.89 0.62 1uwvA1 SER 212 H -0.02 0.10 0.14 -0.55 8.46 8.13 1uwvA1 SER 212 HA -0.01 0.19 0.60 -0.75 4.49 4.52 1uwvA1 SER 212 HB2 -0.01 -0.04 0.17 -0.04 3.95 4.04 1uwvA1 SER 212 HB3 -0.01 0.17 0.14 -0.04 3.93 4.18 1uwvA1 SER 213 H -0.01 0.18 0.17 -0.55 8.46 8.26 1uwvA1 SER 213 HA -0.01 0.15 0.47 -0.75 4.49 4.34 1uwvA1 SER 213 HB2 -0.01 0.05 0.03 -0.04 3.95 3.98 1uwvA1 SER 213 HB3 -0.01 0.08 0.10 -0.04 3.93 4.06 1uwvA1 ALA 214 H -0.01 0.07 -0.04 -0.55 8.40 7.87 1uwvA1 ALA 214 HA -0.01 0.13 0.53 -0.75 4.34 4.24 1uwvA1 ALA 214 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 1uwvA1 ASP 215 H -0.02 -0.00 -0.26 -0.55 8.40 7.57 1uwvA1 ASP 215 HA -0.03 0.13 0.52 -0.75 4.63 4.49 1uwvA1 ASP 215 HB2 -0.04 -0.03 0.14 -0.04 2.71 2.74 1uwvA1 ASP 215 HB3 -0.06 0.11 -0.01 -0.04 2.70 2.71 1uwvA1 ARG 216 H -0.03 0.64 -0.09 -0.55 8.46 8.42 1uwvA1 ARG 216 HA -0.04 0.04 0.41 -0.75 4.34 4.00 1uwvA1 ARG 216 HB2 -0.03 0.05 0.05 -0.04 1.90 1.93 1uwvA1 ARG 216 HB3 -0.02 0.03 0.10 -0.04 1.80 1.87 1uwvA1 ARG 216 HG2 -0.01 -0.01 -0.14 -0.04 1.67 1.46 1uwvA1 ARG 216 HG3 -0.02 -0.01 0.01 -0.04 1.67 1.61 1uwvA1 ARG 216 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.11 1uwvA1 ARG 216 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.16 1uwvA1 GLU 217 H -0.01 0.52 -0.28 -0.55 8.60 8.28 1uwvA1 GLU 217 HA 0.00 0.01 0.39 -0.75 4.29 3.93 1uwvA1 GLU 217 HB2 -0.00 0.09 0.15 -0.04 2.09 2.29 1uwvA1 GLU 217 HB3 0.00 0.08 0.14 -0.04 1.99 2.17 1uwvA1 GLU 217 HG2 0.01 -0.05 0.08 -0.04 2.34 2.34 1uwvA1 GLU 217 HG3 0.00 -0.02 0.02 -0.04 2.34 2.30 1uwvA1 LYS 218 H 0.00 0.52 -0.05 -0.55 8.42 8.34 1uwvA1 LYS 218 HA 0.03 0.00 0.48 -0.75 4.32 4.09 1uwvA1 LYS 218 HB2 -0.01 0.07 0.14 -0.04 1.87 2.03 1uwvA1 LYS 218 HB3 -0.01 0.03 -0.02 -0.04 1.79 1.75 1uwvA1 LYS 218 HG2 0.00 -0.04 0.04 -0.04 1.46 1.42 1uwvA1 LYS 218 HG3 -0.00 0.09 0.08 -0.04 1.46 1.59 1uwvA1 LYS 218 HD2 -0.02 -0.09 -0.10 -0.04 1.69 1.44 1uwvA1 LYS 218 HD3 -0.02 0.07 -0.07 -0.04 1.68 1.62 1uwvA1 LYS 218 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 1uwvA1 LYS 218 HE3 -0.01 -0.07 -0.03 -0.04 2.99 2.84 1uwvA1 LEU 219 H 0.01 0.50 -0.23 -0.55 8.37 8.11 1uwvA1 LEU 219 HA 0.09 0.04 0.35 -0.75 4.35 4.08 1uwvA1 LEU 219 HB2 0.00 0.08 0.13 -0.04 1.64 1.81 1uwvA1 LEU 219 HB3 0.04 -0.03 -0.03 -0.04 1.64 1.57 1uwvA1 LEU 219 HG -0.03 0.01 -0.04 -0.04 1.64 1.54 1uwvA1 LEU 219 HD13 -0.05 -0.02 -0.10 -0.04 0.93 0.72 1uwvA1 LEU 219 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.79 1uwvA1 GLU 220 H 0.03 0.59 -0.10 -0.55 8.60 8.58 1uwvA1 GLU 220 HA 0.02 0.00 0.41 -0.75 4.29 3.97 1uwvA1 GLU 220 HB2 0.02 0.07 0.21 -0.04 2.09 2.34 1uwvA1 GLU 220 HB3 0.00 -0.04 -0.03 -0.04 1.99 1.88 1uwvA1 GLU 220 HG2 -0.02 -0.03 0.00 -0.04 2.34 2.25 1uwvA1 GLU 220 HG3 -0.01 0.13 0.04 -0.04 2.34 2.46 1uwvA1 ARG 221 H 0.06 0.71 -0.04 -0.55 8.46 8.64 1uwvA1 ARG 221 HA 0.09 -0.01 0.40 -0.75 4.34 4.07 1uwvA1 ARG 221 HB2 0.06 0.12 0.16 -0.04 1.90 2.21 1uwvA1 ARG 221 HB3 0.05 -0.04 0.01 -0.04 1.80 1.78 1uwvA1 ARG 221 HG2 0.05 -0.05 0.04 -0.04 1.67 1.67 1uwvA1 ARG 221 HG3 0.04 0.02 0.06 -0.04 1.67 1.75 1uwvA1 ARG 221 HD2 0.02 -0.06 -0.04 -0.04 3.22 3.10 1uwvA1 ARG 221 HD3 0.03 0.03 -0.04 -0.04 3.22 3.20 1uwvA1 PHE 222 H 0.19 0.56 -0.26 -0.55 8.34 8.28 1uwvA1 PHE 222 HA -0.00 -0.01 0.34 -0.75 4.62 4.20 1uwvA1 PHE 222 HB2 -0.00 0.00 0.08 -0.04 3.15 3.19 1uwvA1 PHE 222 HB3 -0.00 0.07 0.16 -0.04 3.06 3.25 1uwvA1 PHE 222 HD2 -0.00 0.00 -0.08 -0.04 7.28 7.15 1uwvA1 PHE 222 HE2 -0.00 -0.01 -0.13 -0.04 7.38 7.19 1uwvA1 PHE 222 HZ -0.00 -0.03 -0.22 -0.04 7.32 7.03 1uwvA1 SER 223 H 0.12 0.64 -0.03 -0.55 8.46 8.66 1uwvA1 SER 223 HA -0.29 0.01 0.40 -0.75 4.49 3.85 1uwvA1 SER 223 HB2 -0.02 0.13 -0.06 -0.04 3.95 3.96 1uwvA1 SER 223 HB3 0.07 -0.03 0.02 -0.04 3.93 3.95 1uwvA1 HIS 224 H 0.07 0.57 -0.24 -0.55 8.41 8.27 1uwvA1 HIS 224 HA -0.07 0.01 0.38 -0.75 4.63 4.20 1uwvA1 HIS 224 HB2 -0.04 0.06 0.11 -0.04 3.26 3.35 1uwvA1 HIS 224 HB3 -0.04 0.03 0.15 -0.04 3.20 3.30 1uwvA1 HIS 224 HD2 -0.02 -0.04 -0.03 -0.04 6.97 6.83 1uwvA1 HIS 224 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.66 1uwvA1 SER 225 H -0.11 0.64 -0.01 -0.55 8.46 8.44 1uwvA1 SER 225 HA -0.23 -0.04 0.53 -0.75 4.49 4.01 1uwvA1 SER 225 HB2 -0.17 0.14 0.15 -0.04 3.95 4.03 1uwvA1 SER 225 HB3 -0.12 -0.07 -0.07 -0.04 3.93 3.63 1uwvA1 GLU 226 H -0.31 0.45 -0.26 -0.55 8.60 7.93 1uwvA1 GLU 226 HA -0.16 0.10 0.72 -0.75 4.29 4.18 1uwvA1 GLU 226 HB2 -0.43 0.04 0.01 -0.04 2.09 1.67 1uwvA1 GLU 226 HB3 -0.22 -0.06 0.09 -0.04 1.99 1.77 1uwvA1 GLU 226 HG2 -0.63 0.10 -0.01 -0.04 2.34 1.76 1uwvA1 GLU 226 HG3 -0.74 -0.06 -0.05 -0.04 2.34 1.45 1uwvA1 GLY 227 H -0.11 0.35 -0.31 -0.55 8.43 7.82 1uwvA1 GLY 227 HA2 -0.02 0.02 0.31 -0.51 4.01 3.81 1uwvA1 GLY 227 HA3 -0.05 -0.03 0.43 -0.51 4.01 3.84 1uwvA1 LEU 228 H -0.08 0.51 0.06 -0.55 8.37 8.31 1uwvA1 LEU 228 HA -0.03 0.18 0.79 -0.75 4.35 4.53 1uwvA1 LEU 228 HB2 -0.05 -0.11 -0.08 -0.04 1.64 1.35 1uwvA1 LEU 228 HB3 0.00 0.04 -0.08 -0.04 1.64 1.56 1uwvA1 LEU 228 HG -0.18 -0.02 -0.20 -0.04 1.64 1.20 1uwvA1 LEU 228 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.75 1uwvA1 LEU 228 HD23 -0.03 0.01 -0.16 -0.04 0.89 0.67 1uwvA1 ASP 229 H 0.00 0.65 0.38 -0.55 8.40 8.88 1uwvA1 ASP 229 HA -0.09 0.03 0.64 -0.75 4.63 4.46 1uwvA1 ASP 229 HB2 0.10 -0.03 0.19 -0.04 2.71 2.93 1uwvA1 ASP 229 HB3 -0.05 0.10 0.08 -0.04 2.70 2.80 1uwvA1 LEU 230 H -0.23 0.18 0.31 -0.55 8.37 8.08 1uwvA1 LEU 230 HA 0.01 0.22 0.87 -0.75 4.35 4.70 1uwvA1 LEU 230 HB2 -0.00 0.07 -0.11 -0.04 1.64 1.56 1uwvA1 LEU 230 HB3 -0.08 -0.11 0.14 -0.04 1.64 1.54 1uwvA1 LEU 230 HG -0.01 -0.06 -0.29 -0.04 1.64 1.24 1uwvA1 LEU 230 HD13 0.07 0.01 0.00 -0.04 0.93 0.98 1uwvA1 LEU 230 HD23 0.02 0.01 -0.17 -0.04 0.89 0.71 1uwvA1 TYR 231 H 0.17 0.34 0.33 -0.55 8.29 8.57 1uwvA1 TYR 231 HA 0.02 0.24 1.00 -0.75 4.56 5.07 1uwvA1 TYR 231 HB2 0.02 0.03 0.07 -0.04 3.06 3.14 1uwvA1 TYR 231 HB3 0.02 0.02 -0.04 -0.04 2.98 2.94 1uwvA1 TYR 231 HD2 0.00 0.04 -0.18 -0.04 7.15 6.97 1uwvA1 TYR 231 HE2 -0.03 -0.01 -0.14 -0.04 6.85 6.63 1uwvA1 LEU 232 H 0.13 0.51 0.32 -0.55 8.37 8.78 1uwvA1 LEU 232 HA 0.16 0.26 1.04 -0.75 4.35 5.06 1uwvA1 LEU 232 HB2 0.14 -0.08 0.10 -0.04 1.64 1.76 1uwvA1 LEU 232 HB3 0.31 0.03 0.05 -0.04 1.64 1.99 1uwvA1 LEU 232 HG 0.05 -0.06 -0.25 -0.04 1.64 1.34 1uwvA1 LEU 232 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1uwvA1 LEU 232 HD23 0.03 0.03 -0.04 -0.04 0.89 0.88 1uwvA1 ALA 233 H 0.13 0.71 0.26 -0.55 8.40 8.94 1uwvA1 ALA 233 HA 0.02 0.29 0.94 -0.75 4.34 4.84 1uwvA1 ALA 233 HB3 0.03 0.02 0.04 -0.04 1.41 1.47 1uwvA1 PRO 234 HA -0.72 0.21 0.56 -0.51 4.44 3.98 1uwvA1 PRO 234 HB2 -0.06 0.00 -0.04 -0.04 2.28 2.14 1uwvA1 PRO 234 HB3 -0.03 -0.02 -0.00 -0.04 2.02 1.92 1uwvA1 PRO 234 HG2 -0.01 -0.04 -0.03 -0.04 2.03 1.90 1uwvA1 PRO 234 HG3 0.03 -0.00 -0.04 -0.04 2.03 1.97 1uwvA1 PRO 234 HD2 -0.00 0.32 0.11 -0.04 3.68 4.06 1uwvA1 PRO 234 HD3 0.05 0.10 -0.26 -0.04 3.65 3.50 1uwvA1 ASP 235 H -0.06 0.31 -0.12 -0.55 8.40 7.98 1uwvA1 ASP 235 HA -0.04 0.19 0.34 -0.75 4.63 4.37 1uwvA1 ASP 235 HB2 -0.02 -0.07 0.20 -0.04 2.71 2.79 1uwvA1 ASP 235 HB3 -0.03 0.26 -0.08 -0.04 2.70 2.80 1uwvA1 SER 236 H -0.00 0.14 0.12 -0.55 8.46 8.17 1uwvA1 SER 236 HA 0.02 0.18 0.23 -0.75 4.49 4.17 1uwvA1 SER 236 HB2 0.02 0.03 0.07 -0.04 3.95 4.03 1uwvA1 SER 236 HB3 0.01 0.02 0.08 -0.04 3.93 4.00 1uwvA1 GLU 237 H 0.00 -0.09 -0.24 -0.55 8.60 7.73 1uwvA1 GLU 237 HA 0.01 0.26 0.92 -0.75 4.29 4.72 1uwvA1 GLU 237 HB2 0.01 -0.07 0.02 -0.04 2.09 2.00 1uwvA1 GLU 237 HB3 0.01 0.01 -0.06 -0.04 1.99 1.91 1uwvA1 GLU 237 HG2 0.01 -0.00 0.00 -0.04 2.34 2.31 1uwvA1 GLU 237 HG3 0.01 0.08 -0.03 -0.04 2.34 2.36 1uwvA1 ILE 238 H 0.00 -0.06 -0.09 -0.55 8.25 7.56 1uwvA1 ILE 238 HA 0.02 0.06 0.26 -0.75 4.18 3.76 1uwvA1 ILE 238 HB 0.00 -0.06 0.06 -0.04 1.89 1.85 1uwvA1 ILE 238 HG12 0.00 -0.11 -0.02 -0.04 1.49 1.32 1uwvA1 ILE 238 HG13 0.01 0.03 -0.04 -0.04 1.21 1.17 1uwvA1 ILE 238 HG23 0.03 0.01 -0.17 -0.04 0.93 0.75 1uwvA1 ILE 238 HD13 0.01 0.02 -0.09 -0.04 0.88 0.79 1uwvA1 LEU 239 H 0.03 0.19 0.12 -0.55 8.37 8.17 1uwvA1 LEU 239 HA 0.07 0.32 0.79 -0.75 4.35 4.77 1uwvA1 LEU 239 HB2 0.02 0.06 -0.15 -0.04 1.64 1.53 1uwvA1 LEU 239 HB3 0.04 -0.07 0.12 -0.04 1.64 1.69 1uwvA1 LEU 239 HG 0.11 0.02 -0.18 -0.04 1.64 1.55 1uwvA1 LEU 239 HD13 0.04 0.04 -0.18 -0.04 0.93 0.78 1uwvA1 LEU 239 HD23 -0.10 -0.01 -0.10 -0.04 0.89 0.63 1uwvA1 GLU 240 H 0.09 0.62 0.22 -0.55 8.60 8.99 1uwvA1 GLU 240 HA 0.07 0.10 0.87 -0.75 4.29 4.57 1uwvA1 GLU 240 HB2 0.06 -0.03 0.06 -0.04 2.09 2.13 1uwvA1 GLU 240 HB3 0.07 -0.05 0.14 -0.04 1.99 2.11 1uwvA1 GLU 240 HG2 0.02 0.15 -0.26 -0.04 2.34 2.21 1uwvA1 GLU 240 HG3 0.03 -0.02 0.04 -0.04 2.34 2.35 1uwvA1 THR 241 H 0.06 0.16 0.12 -0.55 8.28 8.07 1uwvA1 THR 241 HA -0.20 0.16 0.79 -0.75 4.39 4.39 1uwvA1 THR 241 HB -0.01 -0.04 0.12 -0.04 4.32 4.35 1uwvA1 THR 241 HG23 -0.20 0.04 -0.33 -0.04 1.22 0.68 1uwvA1 VAL 242 H -0.27 0.67 0.33 -0.55 8.24 8.41 1uwvA1 VAL 242 HA -0.07 0.08 0.73 -0.75 4.13 4.12 1uwvA1 VAL 242 HB -0.11 0.02 0.13 -0.04 2.12 2.12 1uwvA1 VAL 242 HG13 -0.05 -0.01 -0.06 -0.04 0.97 0.81 1uwvA1 VAL 242 HG23 -0.03 -0.01 -0.14 -0.04 0.95 0.74 1uwvA1 SER 243 H -0.27 0.33 0.35 -0.55 8.46 8.33 1uwvA1 SER 243 HA -0.13 0.17 0.65 -0.75 4.49 4.42 1uwvA1 SER 243 HB2 -0.11 0.01 0.05 -0.04 3.95 3.86 1uwvA1 SER 243 HB3 -0.12 0.04 -0.05 -0.04 3.93 3.77 1uwvA1 GLY 244 H -0.09 0.14 0.07 -0.55 8.43 8.01 1uwvA1 GLY 244 HA2 -0.05 0.00 0.30 -0.51 4.01 3.75 1uwvA1 GLY 244 HA3 -0.09 0.25 0.90 -0.51 4.01 4.57 1uwvA1 GLU 245 H 0.01 0.17 0.07 -0.55 8.60 8.30 1uwvA1 GLU 245 HA 0.04 0.20 0.57 -0.75 4.29 4.34 1uwvA1 GLU 245 HB2 0.04 0.01 0.03 -0.04 2.09 2.13 1uwvA1 GLU 245 HB3 0.06 0.01 0.07 -0.04 1.99 2.09 1uwvA1 GLU 245 HG2 0.12 0.01 -0.01 -0.04 2.34 2.42 1uwvA1 GLU 245 HG3 0.09 0.05 0.05 -0.04 2.34 2.48 1uwvA1 PRO 247 HA -0.23 -0.09 -0.08 -0.51 4.44 3.54 1uwvA1 PRO 247 HB2 -0.88 -0.04 -0.08 -0.04 2.28 1.24 1uwvA1 PRO 247 HB3 -0.26 0.00 0.08 -0.04 2.02 1.79 1uwvA1 PRO 247 HG2 -1.21 0.10 -0.12 -0.04 2.03 0.76 1uwvA1 PRO 247 HG3 -0.41 -0.03 -0.10 -0.04 2.03 1.45 1uwvA1 PRO 247 HD2 -0.29 0.03 -0.01 -0.04 3.68 3.37 1uwvA1 PRO 247 HD3 -0.11 0.01 -1.07 -0.04 3.65 2.43 1uwvA1 TRP 248 H -0.33 0.21 0.14 -0.55 7.97 7.45 1uwvA1 TRP 248 HA 0.18 0.30 0.69 -0.75 4.62 5.04 1uwvA1 TRP 248 HB2 -0.01 0.00 -0.20 -0.04 3.23 2.99 1uwvA1 TRP 248 HB3 -0.02 0.06 -0.16 -0.04 3.23 3.07 1uwvA1 TRP 248 HD1 -0.03 0.04 -0.31 -0.04 7.22 6.89 1uwvA1 TRP 248 HE1 -0.00 0.02 -0.10 -0.04 10.20 10.08 1uwvA1 TRP 248 HE3 0.03 0.01 -0.52 -0.04 7.59 7.07 1uwvA1 TRP 248 HZ2 0.01 0.03 -0.08 -0.04 7.44 7.37 1uwvA1 TRP 248 HZ3 0.03 -0.03 -0.18 -0.04 7.13 6.91 1uwvA1 TRP 248 HH2 0.02 0.03 -0.13 -0.04 7.19 7.07 1uwvA1 TYR 249 H 0.16 0.67 0.30 -0.55 8.29 8.87 1uwvA1 TYR 249 HA 0.14 -0.04 0.68 -0.75 4.56 4.60 1uwvA1 TYR 249 HB2 0.04 0.04 0.18 -0.04 3.06 3.28 1uwvA1 TYR 249 HB3 0.05 -0.01 0.09 -0.04 2.98 3.07 1uwvA1 TYR 249 HD2 -0.02 0.05 -0.30 -0.04 7.15 6.85 1uwvA1 TYR 249 HE2 -0.13 0.02 -0.16 -0.04 6.85 6.54 1uwvA1 ASP 250 H 0.31 0.09 0.20 -0.55 8.40 8.45 1uwvA1 ASP 250 HA 0.12 0.41 1.06 -0.75 4.63 5.46 1uwvA1 ASP 250 HB2 0.20 -0.07 0.15 -0.04 2.71 2.94 1uwvA1 ASP 250 HB3 0.12 0.01 -0.03 -0.04 2.70 2.76 1uwvA1 SER 251 H 0.04 0.74 0.24 -0.55 8.46 8.94 1uwvA1 SER 251 HA 0.08 0.01 0.44 -0.75 4.49 4.26 1uwvA1 SER 251 HB2 0.33 0.05 -0.18 -0.04 3.95 4.12 1uwvA1 SER 251 HB3 0.17 0.03 -0.08 -0.04 3.93 4.01 1uwvA1 ASN 252 H 0.02 0.14 0.11 -0.55 8.53 8.25 1uwvA1 ASN 252 HA 0.00 0.03 0.32 -0.75 4.76 4.36 1uwvA1 ASN 252 HB2 -0.00 0.13 -0.03 -0.04 2.88 2.93 1uwvA1 ASN 252 HB3 -0.00 0.05 0.17 -0.04 2.79 2.96 1uwvA1 ASN 252 HD21 -0.05 0.45 0.17 -0.04 7.03 7.57 1uwvA1 ASN 252 HD22 -0.02 -0.05 0.02 -0.04 7.74 7.66 1uwvA1 GLY 253 H 0.02 -0.00 -0.27 -0.55 8.43 7.64 1uwvA1 GLY 253 HA2 0.01 -0.05 0.25 -0.51 4.01 3.70 1uwvA1 GLY 253 HA3 0.00 0.17 0.45 -0.51 4.01 4.13 1uwvA1 LEU 254 H 0.00 0.44 -0.43 -0.55 8.37 7.83 1uwvA1 LEU 254 HA -0.03 0.20 0.88 -0.75 4.35 4.65 1uwvA1 LEU 254 HB2 -0.03 0.03 -0.06 -0.04 1.64 1.54 1uwvA1 LEU 254 HB3 -0.03 0.01 -0.05 -0.04 1.64 1.53 1uwvA1 LEU 254 HG -0.00 0.13 -0.22 -0.04 1.64 1.50 1uwvA1 LEU 254 HD13 0.01 -0.00 -0.26 -0.04 0.93 0.64 1uwvA1 LEU 254 HD23 -0.00 0.04 -0.20 -0.04 0.89 0.68 1uwvA1 ARG 255 H -0.07 0.26 0.11 -0.55 8.46 8.20 1uwvA1 ARG 255 HA -0.02 0.18 0.92 -0.75 4.34 4.66 1uwvA1 ARG 255 HB2 -0.18 -0.01 -0.03 -0.04 1.90 1.64 1uwvA1 ARG 255 HB3 -0.19 0.05 0.07 -0.04 1.80 1.69 1uwvA1 ARG 255 HG2 -0.39 -0.02 -0.28 -0.04 1.67 0.95 1uwvA1 ARG 255 HG3 -0.15 -0.03 -0.18 -0.04 1.67 1.28 1uwvA1 ARG 255 HD2 -0.63 0.03 -0.08 -0.04 3.22 2.50 1uwvA1 ARG 255 HD3 -1.86 -0.03 -0.14 -0.04 3.22 1.15 1uwvA1 LEU 256 H -0.10 0.64 0.20 -0.55 8.37 8.57 1uwvA1 LEU 256 HA -0.09 0.14 0.75 -0.75 4.35 4.40 1uwvA1 LEU 256 HB2 -0.94 -0.04 0.09 -0.04 1.64 0.70 1uwvA1 LEU 256 HB3 -0.27 0.05 -0.07 -0.04 1.64 1.32 1uwvA1 LEU 256 HG -0.18 -0.11 -0.54 -0.04 1.64 0.78 1uwvA1 LEU 256 HD13 -0.17 0.00 -0.15 -0.04 0.93 0.58 1uwvA1 LEU 256 HD23 -0.06 0.04 -0.18 -0.04 0.89 0.65 1uwvA1 THR 257 H 0.01 0.15 0.15 -0.55 8.28 8.04 1uwvA1 THR 257 HA 0.21 0.21 0.98 -0.75 4.39 5.04 1uwvA1 THR 257 HB 0.04 0.11 0.08 -0.04 4.32 4.51 1uwvA1 THR 257 HG23 0.02 -0.00 -0.02 -0.04 1.22 1.18 1uwvA1 PHE 258 H -0.10 0.61 0.17 -0.55 8.34 8.46 1uwvA1 PHE 258 HA 0.03 0.04 0.60 -0.75 4.62 4.53 1uwvA1 PHE 258 HB2 0.06 0.01 -0.13 -0.04 3.15 3.05 1uwvA1 PHE 258 HB3 0.13 0.04 -0.39 -0.04 3.06 2.79 1uwvA1 PHE 258 HD2 0.10 0.19 -0.41 -0.04 7.28 7.12 1uwvA1 PHE 258 HE2 0.06 -0.03 -0.34 -0.04 7.38 7.03 1uwvA1 PHE 258 HZ -0.02 -0.00 -0.23 -0.04 7.32 7.03 1uwvA1 SER 259 H 0.14 0.06 0.07 -0.55 8.46 8.18 1uwvA1 SER 259 HA -0.13 0.24 0.72 -0.75 4.49 4.56 1uwvA1 SER 259 HB2 -0.01 0.05 0.05 -0.04 3.95 4.00 1uwvA1 SER 259 HB3 0.04 -0.11 0.10 -0.04 3.93 3.92 1uwvA1 PRO 260 HA 0.07 0.14 0.26 -0.51 4.44 4.40 1uwvA1 PRO 260 HB2 -0.39 0.01 -0.11 -0.04 2.28 1.75 1uwvA1 PRO 260 HB3 -0.36 0.07 -0.02 -0.04 2.02 1.67 1uwvA1 PRO 260 HG2 -1.39 0.02 -0.06 -0.04 2.03 0.57 1uwvA1 PRO 260 HG3 -0.64 0.11 -0.06 -0.04 2.03 1.39 1uwvA1 PRO 260 HD2 -0.25 0.03 0.10 -0.04 3.68 3.51 1uwvA1 PRO 260 HD3 -0.28 0.19 0.15 -0.04 3.65 3.68 1uwvA1 ARG 261 H -0.03 -0.03 -0.34 -0.55 8.46 7.51 1uwvA1 ARG 261 HA 0.03 0.17 0.62 -0.75 4.34 4.40 1uwvA1 ARG 261 HB2 0.04 0.01 -0.04 -0.04 1.90 1.88 1uwvA1 ARG 261 HB3 0.01 0.02 -0.02 -0.04 1.80 1.76 1uwvA1 ARG 261 HG2 0.02 -0.11 -0.02 -0.04 1.67 1.51 1uwvA1 ARG 261 HG3 0.05 -0.01 -0.19 -0.04 1.67 1.47 1uwvA1 ARG 261 HD2 0.03 -0.08 -0.05 -0.04 3.22 3.07 1uwvA1 ARG 261 HD3 0.03 0.10 -0.04 -0.04 3.22 3.26 1uwvA1 ASP 262 H 0.08 -0.06 -0.25 -0.55 8.40 7.63 1uwvA1 ASP 262 HA 0.11 -0.10 0.19 -0.75 4.63 4.07 1uwvA1 ASP 262 HB2 0.20 0.19 0.00 -0.04 2.71 3.07 1uwvA1 ASP 262 HB3 0.14 0.06 -0.06 -0.04 2.70 2.80 1uwvA1 PHE 263 H 0.23 -0.02 0.10 -0.55 8.34 8.09 1uwvA1 PHE 263 HA -0.00 0.16 0.49 -0.75 4.62 4.52 1uwvA1 PHE 263 HB2 0.02 -0.01 0.07 -0.04 3.15 3.19 1uwvA1 PHE 263 HB3 0.02 -0.10 0.13 -0.04 3.06 3.06 1uwvA1 PHE 263 HD2 0.01 -0.02 -0.12 -0.04 7.28 7.11 1uwvA1 PHE 263 HE2 0.01 -0.01 -0.11 -0.04 7.38 7.23 1uwvA1 PHE 263 HZ 0.03 -0.03 -0.10 -0.04 7.32 7.18 1uwvA1 ILE 264 H -0.49 0.28 0.15 -0.55 8.25 7.64 1uwvA1 ILE 264 HA -0.41 0.12 0.57 -0.75 4.18 3.70 1uwvA1 ILE 264 HB -0.60 -0.06 0.03 -0.04 1.89 1.22 1uwvA1 ILE 264 HG12 -0.44 0.02 -0.09 -0.04 1.49 0.95 1uwvA1 ILE 264 HG13 -0.50 0.13 -0.35 -0.04 1.21 0.45 1uwvA1 ILE 264 HG23 -0.61 0.04 -0.38 -0.04 0.93 -0.05 1uwvA1 ILE 264 HD13 -0.88 -0.01 -0.16 -0.04 0.88 -0.20 1uwvA1 GLN 265 H -0.43 0.12 0.03 -0.55 8.47 7.65 1uwvA1 GLN 265 HA -0.45 0.05 0.26 -0.75 4.36 3.46 1uwvA1 GLN 265 HB2 -0.25 0.03 -0.02 -0.04 2.15 1.86 1uwvA1 GLN 265 HB3 -0.16 -0.04 -0.01 -0.04 2.02 1.77 1uwvA1 GLN 265 HG2 -0.10 -0.04 -0.01 -0.04 2.40 2.21 1uwvA1 GLN 265 HG3 -0.09 0.08 -0.03 -0.04 2.39 2.31 1uwvA1 GLN 265 HE21 0.29 0.03 -0.06 -0.04 6.97 7.18 1uwvA1 GLN 265 HE22 0.17 -0.00 -0.05 -0.04 7.69 7.77 1uwvA1 VAL 266 H -0.10 0.11 0.17 -0.55 8.24 7.87 1uwvA1 VAL 266 HA -0.12 0.14 0.58 -0.75 4.13 3.97 1uwvA1 VAL 266 HB 0.21 -0.01 0.16 -0.04 2.12 2.43 1uwvA1 VAL 266 HG13 0.17 -0.00 -0.07 -0.04 0.97 1.03 1uwvA1 VAL 266 HG23 0.09 0.03 0.07 -0.04 0.95 1.09 1uwvA1 ASN 267 H -0.20 0.09 -0.04 -0.55 8.53 7.84 1uwvA1 ASN 267 HA -0.04 0.40 0.91 -0.75 4.76 5.28 1uwvA1 ASN 267 HB2 -0.32 0.07 -0.01 -0.04 2.88 2.58 1uwvA1 ASN 267 HB3 -0.35 -0.01 0.09 -0.04 2.79 2.49 1uwvA1 ASN 267 HD21 -0.39 0.02 0.02 -0.04 7.03 6.65 1uwvA1 ASN 267 HD22 -0.62 0.13 0.00 -0.04 7.74 7.21 1uwvA1 ALA 268 H -0.09 0.35 0.18 -0.55 8.40 8.29 1uwvA1 ALA 268 HA -0.17 0.08 0.10 -0.75 4.34 3.60 1uwvA1 ALA 268 HB3 -0.12 0.04 0.09 -0.04 1.41 1.38 1uwvA1 GLY 269 H -0.07 0.12 -0.02 -0.55 8.43 7.91 1uwvA1 GLY 269 HA2 -0.05 0.10 0.44 -0.51 4.01 3.99 1uwvA1 GLY 269 HA3 -0.06 0.04 0.31 -0.51 4.01 3.79 1uwvA1 VAL 270 H -0.13 0.09 -0.17 -0.55 8.24 7.49 1uwvA1 VAL 270 HA -0.12 0.06 0.28 -0.75 4.13 3.59 1uwvA1 VAL 270 HB -0.23 0.01 -0.04 -0.04 2.12 1.81 1uwvA1 VAL 270 HG13 -0.17 0.02 -0.22 -0.04 0.97 0.55 1uwvA1 VAL 270 HG23 -0.20 0.04 -0.07 -0.04 0.95 0.67 1uwvA1 ASN 271 H -0.14 0.38 -0.41 -0.55 8.53 7.81 1uwvA1 ASN 271 HA -0.14 0.04 0.25 -0.75 4.76 4.16 1uwvA1 ASN 271 HB2 -0.15 -0.07 0.02 -0.04 2.88 2.64 1uwvA1 ASN 271 HB3 -0.14 0.11 0.08 -0.04 2.79 2.80 1uwvA1 ASN 271 HD21 -0.12 -0.01 -0.12 -0.04 7.03 6.73 1uwvA1 ASN 271 HD22 -0.10 0.02 -0.15 -0.04 7.74 7.47 1uwvA1 GLN 272 H -0.09 0.42 -0.11 -0.55 8.47 8.15 1uwvA1 GLN 272 HA -0.07 0.03 0.38 -0.75 4.36 3.94 1uwvA1 GLN 272 HB2 -0.03 0.01 0.17 -0.04 2.15 2.26 1uwvA1 GLN 272 HB3 -0.05 0.08 0.20 -0.04 2.02 2.21 1uwvA1 GLN 272 HG2 -0.03 0.04 -0.14 -0.04 2.40 2.23 1uwvA1 GLN 272 HG3 -0.02 -0.09 0.11 -0.04 2.39 2.35 1uwvA1 GLN 272 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 1uwvA1 GLN 272 HE22 -0.02 0.06 0.02 -0.04 7.69 7.71 1uwvA1 LYS 273 H -0.08 0.41 -0.29 -0.55 8.42 7.90 1uwvA1 LYS 273 HA -0.07 -0.01 0.28 -0.75 4.32 3.77 1uwvA1 LYS 273 HB2 -0.09 0.12 0.08 -0.04 1.87 1.94 1uwvA1 LYS 273 HB3 -0.08 -0.06 0.09 -0.04 1.79 1.69 1uwvA1 LYS 273 HG2 -0.05 -0.05 0.00 -0.04 1.46 1.32 1uwvA1 LYS 273 HG3 -0.06 0.08 -0.00 -0.04 1.46 1.44 1uwvA1 LYS 273 HD2 -0.07 -0.00 -0.12 -0.04 1.69 1.45 1uwvA1 LYS 273 HD3 -0.05 -0.04 0.04 -0.04 1.68 1.59 1uwvA1 LYS 273 HE2 -0.03 -0.04 0.02 -0.04 2.99 2.90 1uwvA1 LYS 273 HE3 -0.04 -0.08 -0.02 -0.04 2.99 2.81 1uwvA1 VAL 275 HA 0.09 -0.10 0.28 -0.75 4.13 3.64 1uwvA1 VAL 275 HB -0.13 0.06 0.10 -0.04 2.12 2.11 1uwvA1 VAL 275 HG13 -0.04 -0.00 -0.06 -0.04 0.97 0.82 1uwvA1 VAL 275 HG23 -0.65 0.03 -0.02 -0.04 0.95 0.27 1uwvA1 ALA 276 H -0.06 0.58 -0.76 -0.55 8.40 7.61 1uwvA1 ALA 276 HA -0.01 0.01 0.31 -0.75 4.34 3.89 1uwvA1 ALA 276 HB3 -0.04 0.01 0.08 -0.04 1.41 1.41 1uwvA1 ARG 277 H -0.13 0.74 0.29 -0.55 8.46 8.80 1uwvA1 ARG 277 HA -0.19 0.03 0.63 -0.75 4.34 4.05 1uwvA1 ARG 277 HB2 -0.24 0.09 0.11 -0.04 1.90 1.82 1uwvA1 ARG 277 HB3 -0.51 0.01 -0.07 -0.04 1.80 1.20 1uwvA1 ARG 277 HG2 -0.52 -0.02 -0.11 -0.04 1.67 0.98 1uwvA1 ARG 277 HG3 -1.17 -0.02 -0.10 -0.04 1.67 0.34 1uwvA1 ARG 277 HD2 -0.06 -0.01 0.02 -0.04 3.22 3.13 1uwvA1 ARG 277 HD3 -0.07 -0.01 -0.02 -0.04 3.22 3.08 1uwvA1 ALA 278 H -0.15 0.21 -0.28 -0.55 8.40 7.63 1uwvA1 ALA 278 HA -0.21 0.04 0.35 -0.75 4.34 3.78 1uwvA1 ALA 278 HB3 0.06 0.04 -0.01 -0.04 1.41 1.46 1uwvA1 LEU 279 H 0.03 0.57 -0.26 -0.55 8.37 8.16 1uwvA1 LEU 279 HA 0.07 -0.00 0.37 -0.75 4.35 4.04 1uwvA1 LEU 279 HB2 0.04 0.16 0.16 -0.04 1.64 1.95 1uwvA1 LEU 279 HB3 0.05 -0.03 -0.06 -0.04 1.64 1.55 1uwvA1 LEU 279 HG 0.07 -0.05 -0.07 -0.04 1.64 1.55 1uwvA1 LEU 279 HD13 0.13 0.02 -0.12 -0.04 0.93 0.92 1uwvA1 LEU 279 HD23 0.04 0.00 -0.19 -0.04 0.89 0.71 1uwvA1 GLU 280 H 0.01 0.44 -0.14 -0.55 8.60 8.37 1uwvA1 GLU 280 HA 0.09 -0.00 0.37 -0.75 4.29 3.99 1uwvA1 GLU 280 HB2 0.11 0.08 0.11 -0.04 2.09 2.35 1uwvA1 GLU 280 HB3 0.14 -0.06 0.03 -0.04 1.99 2.06 1uwvA1 GLU 280 HG2 0.05 -0.06 0.02 -0.04 2.34 2.31 1uwvA1 GLU 280 HG3 0.01 0.34 0.12 -0.04 2.34 2.77 1uwvA1 TRP 281 H 0.22 0.55 -0.25 -0.55 7.97 7.95 1uwvA1 TRP 281 HA 0.01 0.02 0.37 -0.75 4.62 4.26 1uwvA1 TRP 281 HB2 0.01 0.09 0.10 -0.04 3.23 3.39 1uwvA1 TRP 281 HB3 0.00 -0.03 -0.05 -0.04 3.23 3.10 1uwvA1 TRP 281 HD1 0.01 -0.05 -0.17 -0.04 7.22 6.97 1uwvA1 TRP 281 HE1 -0.00 -0.05 -0.11 -0.04 10.20 10.00 1uwvA1 TRP 281 HE3 -0.02 0.08 -0.20 -0.04 7.59 7.40 1uwvA1 TRP 281 HZ2 -0.02 -0.04 -0.22 -0.04 7.44 7.12 1uwvA1 TRP 281 HZ3 -0.05 0.20 -0.24 -0.04 7.13 7.00 1uwvA1 TRP 281 HH2 -0.04 -0.12 -0.28 -0.04 7.19 6.70 1uwvA1 LEU 282 H 0.19 0.44 -0.21 -0.55 8.37 8.24 1uwvA1 LEU 282 HA 0.13 0.04 0.28 -0.75 4.35 4.04 1uwvA1 LEU 282 HB2 0.10 0.11 0.06 -0.04 1.64 1.87 1uwvA1 LEU 282 HB3 0.08 -0.08 -0.09 -0.04 1.64 1.51 1uwvA1 LEU 282 HG 0.09 0.04 -0.08 -0.04 1.64 1.66 1uwvA1 LEU 282 HD13 0.02 -0.03 -0.20 -0.04 0.93 0.68 1uwvA1 LEU 282 HD23 0.09 0.02 -0.16 -0.04 0.89 0.80 1uwvA1 ASP 283 H 0.12 0.28 -0.51 -0.55 8.40 7.74 1uwvA1 ASP 283 HA 0.07 0.00 0.26 -0.75 4.63 4.22 1uwvA1 ASP 283 HB2 0.08 0.12 -0.13 -0.04 2.71 2.74 1uwvA1 ASP 283 HB3 0.06 0.08 -0.10 -0.04 2.70 2.70 1uwvA1 VAL 284 H 0.07 0.13 -0.12 -0.55 8.24 7.77 1uwvA1 VAL 284 HA 0.06 0.04 0.26 -0.75 4.13 3.74 1uwvA1 VAL 284 HB 0.05 -0.01 -0.01 -0.04 2.12 2.11 1uwvA1 VAL 284 HG13 0.04 0.02 -0.31 -0.04 0.97 0.68 1uwvA1 VAL 284 HG23 0.06 -0.00 -0.12 -0.04 0.95 0.84 1uwvA1 GLN 285 H 0.04 0.07 0.21 -0.55 8.47 8.25 1uwvA1 GLN 285 HA 0.03 0.20 0.72 -0.75 4.36 4.56 1uwvA1 GLN 285 HB2 0.03 -0.12 0.13 -0.04 2.15 2.15 1uwvA1 GLN 285 HB3 0.03 -0.06 0.13 -0.04 2.02 2.08 1uwvA1 GLN 285 HG2 0.04 0.23 0.08 -0.04 2.40 2.71 1uwvA1 GLN 285 HG3 0.03 -0.05 0.05 -0.04 2.39 2.38 1uwvA1 GLN 285 HE21 0.02 -0.03 0.01 -0.04 6.97 6.93 1uwvA1 GLN 285 HE22 0.02 -0.08 0.04 -0.04 7.69 7.64 1uwvA1 PRO 286 HA 0.02 0.44 0.46 -0.51 4.44 4.85 1uwvA1 PRO 286 HB2 0.02 -0.06 0.02 -0.04 2.28 2.22 1uwvA1 PRO 286 HB3 0.02 0.07 0.11 -0.04 2.02 2.17 1uwvA1 PRO 286 HG2 0.02 -0.03 0.10 -0.04 2.03 2.07 1uwvA1 PRO 286 HG3 0.02 0.13 0.11 -0.04 2.03 2.25 1uwvA1 PRO 286 HD2 0.02 0.02 0.22 -0.04 3.68 3.90 1uwvA1 PRO 286 HD3 0.02 0.20 0.27 -0.04 3.65 4.10 1uwvA1 GLU 287 H 0.02 0.04 -0.27 -0.55 8.60 7.85 1uwvA1 GLU 287 HA 0.02 0.23 0.89 -0.75 4.29 4.68 1uwvA1 GLU 287 HB2 0.01 0.01 0.11 -0.04 2.09 2.19 1uwvA1 GLU 287 HB3 0.01 -0.01 0.04 -0.04 1.99 1.99 1uwvA1 GLU 287 HG2 0.02 0.03 -0.08 -0.04 2.34 2.27 1uwvA1 GLU 287 HG3 0.01 0.00 -0.01 -0.04 2.34 2.30 1uwvA1 ASP 288 H 0.03 0.35 -0.20 -0.55 8.40 8.03 1uwvA1 ASP 288 HA 0.04 0.02 0.43 -0.75 4.63 4.37 1uwvA1 ASP 288 HB2 0.05 0.23 0.17 -0.04 2.71 3.12 1uwvA1 ASP 288 HB3 0.06 0.03 -0.13 -0.04 2.70 2.62 1uwvA1 ARG 289 H 0.05 0.11 0.30 -0.55 8.46 8.36 1uwvA1 ARG 289 HA 0.08 0.28 0.97 -0.75 4.34 4.92 1uwvA1 ARG 289 HB2 -0.03 0.02 0.11 -0.04 1.90 1.96 1uwvA1 ARG 289 HB3 -0.04 -0.02 0.23 -0.04 1.80 1.92 1uwvA1 ARG 289 HG2 -0.01 -0.02 -0.11 -0.04 1.67 1.50 1uwvA1 ARG 289 HG3 0.03 -0.03 -0.01 -0.04 1.67 1.62 1uwvA1 ARG 289 HD2 -0.09 -0.09 -0.06 -0.04 3.22 2.95 1uwvA1 ARG 289 HD3 -0.24 0.19 -0.08 -0.04 3.22 3.05 1uwvA1 VAL 290 H 0.17 0.64 0.37 -0.55 8.24 8.88 1uwvA1 VAL 290 HA 0.17 0.25 1.02 -0.75 4.13 4.82 1uwvA1 VAL 290 HB 0.05 -0.03 0.03 -0.04 2.12 2.13 1uwvA1 VAL 290 HG13 0.01 -0.01 -0.26 -0.04 0.97 0.67 1uwvA1 VAL 290 HG23 0.07 0.02 -0.25 -0.04 0.95 0.74 1uwvA1 LEU 291 H -0.09 0.68 0.44 -0.55 8.37 8.86 1uwvA1 LEU 291 HA -0.35 0.19 1.06 -0.75 4.35 4.49 1uwvA1 LEU 291 HB2 -2.29 0.04 -0.01 -0.04 1.64 -0.66 1uwvA1 LEU 291 HB3 -0.60 0.05 0.21 -0.04 1.64 1.26 1uwvA1 LEU 291 HG -0.32 -0.06 -0.31 -0.04 1.64 0.91 1uwvA1 LEU 291 HD13 -0.42 0.01 -0.10 -0.04 0.93 0.38 1uwvA1 LEU 291 HD23 -0.28 -0.00 -0.09 -0.04 0.89 0.47 1uwvA1 ASP 292 H -0.22 0.77 0.35 -0.55 8.40 8.75 1uwvA1 ASP 292 HA -0.11 0.29 0.97 -0.75 4.63 5.02 1uwvA1 ASP 292 HB2 -0.06 0.05 -0.13 -0.04 2.71 2.53 1uwvA1 ASP 292 HB3 -0.10 -0.04 0.18 -0.04 2.70 2.70 1uwvA1 LEU 293 H -0.10 0.80 0.36 -0.55 8.37 8.88 1uwvA1 LEU 293 HA -0.24 0.04 0.87 -0.75 4.35 4.26 1uwvA1 LEU 293 HB2 -0.06 0.06 0.16 -0.04 1.64 1.75 1uwvA1 LEU 293 HB3 -0.47 -0.09 0.06 -0.04 1.64 1.11 1uwvA1 LEU 293 HG -0.18 0.02 -0.13 -0.04 1.64 1.31 1uwvA1 LEU 293 HD13 -0.09 0.01 -0.05 -0.04 0.93 0.76 1uwvA1 LEU 293 HD23 -0.15 -0.01 -0.07 -0.04 0.89 0.62 1uwvA1 PHE 294 H -0.49 0.17 0.26 -0.55 8.34 7.73 1uwvA1 PHE 294 HA -0.02 -0.14 0.47 -0.75 4.62 4.18 1uwvA1 PHE 294 HB2 -0.04 0.17 0.12 -0.04 3.15 3.36 1uwvA1 PHE 294 HB3 -0.03 -0.02 0.19 -0.04 3.06 3.16 1uwvA1 PHE 294 HD2 -0.08 0.01 -0.19 -0.04 7.28 6.99 1uwvA1 PHE 294 HE2 -0.08 0.01 -0.03 -0.04 7.38 7.23 1uwvA1 PHE 294 HZ -0.05 0.05 -0.01 -0.04 7.32 7.26 1uwvA1 CYS 295 H 0.03 0.42 0.07 -0.55 8.50 8.47 1uwvA1 CYS 295 HA 0.15 0.20 -0.05 -0.75 4.58 4.12 1uwvA1 CYS 295 HB2 0.16 -0.07 -0.07 -0.04 2.97 2.95 1uwvA1 CYS 295 HB3 0.02 0.21 -0.08 -0.04 2.97 3.08 1uwvA1 GLY 296 H 0.11 -0.09 -0.41 -0.55 8.43 7.49 1uwvA1 GLY 296 HA2 0.08 -0.09 0.18 -0.51 4.01 3.67 1uwvA1 GLY 296 HA3 0.12 0.16 0.34 -0.51 4.01 4.12 1uwvA1 GLY 298 HA2 0.30 -0.06 0.16 -0.51 4.01 3.89 1uwvA1 GLY 298 HA3 0.27 0.00 0.29 -0.51 4.01 4.06 1uwvA1 ASN 299 H 0.12 0.24 0.18 -0.55 8.53 8.52 1uwvA1 ASN 299 HA 0.00 0.05 0.35 -0.75 4.76 4.41 1uwvA1 ASN 299 HB2 0.04 -0.01 0.13 -0.04 2.88 3.00 1uwvA1 ASN 299 HB3 -0.05 -0.05 0.06 -0.04 2.79 2.71 1uwvA1 ASN 299 HD21 -0.34 0.04 -0.07 -0.04 7.03 6.62 1uwvA1 ASN 299 HD22 -0.30 -0.01 -0.07 -0.04 7.74 7.32 1uwvA1 PHE 300 H 0.23 0.09 -0.12 -0.55 8.34 7.98 1uwvA1 PHE 300 HA 0.03 0.24 0.88 -0.75 4.62 5.01 1uwvA1 PHE 300 HB2 0.03 -0.04 -0.09 -0.04 3.15 3.01 1uwvA1 PHE 300 HB3 0.02 0.02 -0.11 -0.04 3.06 2.95 1uwvA1 PHE 300 HD2 0.02 0.00 -0.04 -0.04 7.28 7.22 1uwvA1 PHE 300 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.27 1uwvA1 PHE 300 HZ -0.02 0.02 -0.08 -0.04 7.32 7.20 1uwvA1 THR 301 H 0.19 0.02 -0.33 -0.55 8.28 7.61 1uwvA1 THR 301 HA 0.06 0.06 0.16 -0.75 4.39 3.92 1uwvA1 THR 301 HB 0.19 0.06 -0.05 -0.04 4.32 4.48 1uwvA1 THR 301 HG23 -0.31 -0.00 -0.19 -0.04 1.22 0.67 1uwvA1 LEU 302 H 0.12 0.53 -0.17 -0.55 8.37 8.31 1uwvA1 LEU 302 HA 0.07 0.03 0.49 -0.75 4.35 4.19 1uwvA1 LEU 302 HB2 0.07 0.14 0.01 -0.04 1.64 1.82 1uwvA1 LEU 302 HB3 0.06 0.00 -0.07 -0.04 1.64 1.59 1uwvA1 LEU 302 HG 0.23 -0.01 0.02 -0.04 1.64 1.84 1uwvA1 LEU 302 HD13 0.06 0.02 -0.14 -0.04 0.93 0.83 1uwvA1 LEU 302 HD23 0.27 0.00 -0.13 -0.04 0.89 0.99 1uwvA1 PRO 303 HA 0.03 0.09 0.45 -0.51 4.44 4.50 1uwvA1 PRO 303 HB2 0.06 0.05 -0.07 -0.04 2.28 2.29 1uwvA1 PRO 303 HB3 0.03 0.02 0.03 -0.04 2.02 2.06 1uwvA1 PRO 303 HG2 -0.00 0.14 0.07 -0.04 2.03 2.19 1uwvA1 PRO 303 HG3 0.01 0.03 0.00 -0.04 2.03 2.03 1uwvA1 PRO 303 HD2 0.07 0.02 -0.49 -0.04 3.68 3.23 1uwvA1 PRO 303 HD3 0.04 0.07 -0.03 -0.04 3.65 3.69 1uwvA1 LEU 304 H 0.07 0.48 -0.35 -0.55 8.37 8.03 1uwvA1 LEU 304 HA 0.05 0.04 0.44 -0.75 4.35 4.12 1uwvA1 LEU 304 HB2 0.04 0.13 0.03 -0.04 1.64 1.80 1uwvA1 LEU 304 HB3 0.04 -0.06 -0.12 -0.04 1.64 1.46 1uwvA1 LEU 304 HG 0.12 0.15 -0.05 -0.04 1.64 1.82 1uwvA1 LEU 304 HD13 0.03 -0.05 -0.25 -0.04 0.93 0.62 1uwvA1 LEU 304 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.78 1uwvA1 ALA 305 H 0.03 0.39 -0.35 -0.55 8.40 7.92 1uwvA1 ALA 305 HA 0.01 0.03 0.24 -0.75 4.34 3.87 1uwvA1 ALA 305 HB3 0.00 0.00 -0.00 -0.04 1.41 1.38 1uwvA1 THR 306 H 0.03 0.30 -0.51 -0.55 8.28 7.55 1uwvA1 THR 306 HA 0.01 0.07 0.50 -0.75 4.39 4.22 1uwvA1 THR 306 HB 0.01 -0.08 0.10 -0.04 4.32 4.31 1uwvA1 THR 306 HG23 0.01 0.02 -0.01 -0.04 1.22 1.21 1uwvA1 GLN 307 H 0.03 0.34 -0.46 -0.55 8.47 7.84 1uwvA1 GLN 307 HA 0.02 0.11 0.82 -0.75 4.36 4.56 1uwvA1 GLN 307 HB2 0.04 0.04 0.01 -0.04 2.15 2.19 1uwvA1 GLN 307 HB3 0.03 -0.01 -0.06 -0.04 2.02 1.94 1uwvA1 GLN 307 HG2 0.03 0.01 -0.35 -0.04 2.40 2.04 1uwvA1 GLN 307 HG3 0.03 0.15 -0.08 -0.04 2.39 2.45 1uwvA1 GLN 307 HE21 0.03 -0.06 -0.06 -0.04 6.97 6.84 1uwvA1 GLN 307 HE22 0.03 0.01 -0.08 -0.04 7.69 7.60 1uwvA1 ALA 308 H 0.03 0.26 0.02 -0.55 8.40 8.17 1uwvA1 ALA 308 HA 0.03 0.20 0.25 -0.75 4.34 4.07 1uwvA1 ALA 308 HB3 0.04 0.00 -0.10 -0.04 1.41 1.31 1uwvA1 ALA 309 H 0.03 0.17 0.02 -0.55 8.40 8.08 1uwvA1 ALA 309 HA 0.02 0.04 0.61 -0.75 4.34 4.25 1uwvA1 ALA 309 HB3 0.02 -0.02 0.01 -0.04 1.41 1.37 1uwvA1 SER 310 H 0.04 0.42 0.16 -0.55 8.46 8.52 1uwvA1 SER 310 HA 0.02 0.29 0.54 -0.75 4.49 4.58 1uwvA1 SER 310 HB2 0.03 0.00 0.11 -0.04 3.95 4.05 1uwvA1 SER 310 HB3 0.02 0.05 -0.17 -0.04 3.93 3.78 1uwvA1 VAL 311 H -0.00 0.60 0.39 -0.55 8.24 8.68 1uwvA1 VAL 311 HA 0.05 0.23 1.00 -0.75 4.13 4.65 1uwvA1 VAL 311 HB -0.08 -0.06 0.02 -0.04 2.12 1.96 1uwvA1 VAL 311 HG13 -0.08 0.00 -0.18 -0.04 0.97 0.66 1uwvA1 VAL 311 HG23 0.01 0.01 -0.44 -0.04 0.95 0.49 1uwvA1 VAL 312 H 0.04 0.74 0.42 -0.55 8.24 8.89 1uwvA1 VAL 312 HA -0.16 0.25 1.01 -0.75 4.13 4.48 1uwvA1 VAL 312 HB 0.08 0.00 0.15 -0.04 2.12 2.31 1uwvA1 VAL 312 HG13 -0.33 -0.04 -0.17 -0.04 0.97 0.39 1uwvA1 VAL 312 HG23 0.29 0.01 -0.10 -0.04 0.95 1.11 1uwvA1 GLY 313 H -0.48 0.70 0.37 -0.55 8.43 8.48 1uwvA1 GLY 313 HA2 -0.23 0.28 0.99 -0.51 4.01 4.54 1uwvA1 GLY 313 HA3 -0.37 -0.01 0.37 -0.51 4.01 3.49 1uwvA1 VAL 314 H -0.18 0.66 0.35 -0.55 8.24 8.53 1uwvA1 VAL 314 HA -0.15 0.29 1.06 -0.75 4.13 4.58 1uwvA1 VAL 314 HB -0.28 -0.05 0.14 -0.04 2.12 1.88 1uwvA1 VAL 314 HG13 -0.13 -0.01 -0.13 -0.04 0.97 0.66 1uwvA1 VAL 314 HG23 -0.75 0.02 -0.27 -0.04 0.95 -0.08 1uwvA1 GLU 315 H -0.04 0.69 0.42 -0.55 8.60 9.13 1uwvA1 GLU 315 HA -0.03 -0.00 0.91 -0.75 4.29 4.41 1uwvA1 GLU 315 HB2 0.08 -0.01 -0.18 -0.04 2.09 1.94 1uwvA1 GLU 315 HB3 0.09 0.12 -0.07 -0.04 1.99 2.10 1uwvA1 GLU 315 HG2 0.07 0.24 -0.07 -0.04 2.34 2.54 1uwvA1 GLU 315 HG3 0.08 -0.05 -0.11 -0.04 2.34 2.22 1uwvA1 GLY 316 H 0.02 0.11 0.22 -0.55 8.43 8.23 1uwvA1 GLY 316 HA2 -0.22 0.24 0.68 -0.51 4.01 4.20 1uwvA1 GLY 316 HA3 -0.01 0.00 0.39 -0.51 4.01 3.88 1uwvA1 VAL 317 H 0.10 0.07 -0.01 -0.55 8.24 7.85 1uwvA1 VAL 317 HA 0.13 0.32 1.01 -0.75 4.13 4.84 1uwvA1 VAL 317 HB 0.06 -0.08 0.15 -0.04 2.12 2.21 1uwvA1 VAL 317 HG13 0.04 -0.04 -0.01 -0.04 0.97 0.92 1uwvA1 VAL 317 HG23 0.05 0.03 -0.00 -0.04 0.95 0.98 1uwvA1 PRO 318 HA -0.02 0.10 0.36 -0.51 4.44 4.37 1uwvA1 PRO 318 HB2 -0.10 0.05 -0.00 -0.04 2.28 2.19 1uwvA1 PRO 318 HB3 -0.23 0.08 0.07 -0.04 2.02 1.90 1uwvA1 PRO 318 HG2 -0.15 0.07 0.08 -0.04 2.03 2.00 1uwvA1 PRO 318 HG3 -0.61 0.09 0.06 -0.04 2.03 1.53 1uwvA1 PRO 318 HD2 0.00 0.07 0.22 -0.04 3.68 3.93 1uwvA1 PRO 318 HD3 0.09 0.35 0.23 -0.04 3.65 4.27 1uwvA1 ALA 319 H -0.00 0.16 -0.13 -0.55 8.40 7.88 1uwvA1 ALA 319 HA -0.02 0.11 0.38 -0.75 4.34 4.06 1uwvA1 ALA 319 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1uwvA1 LEU 320 H 0.02 0.13 -0.38 -0.55 8.37 7.59 1uwvA1 LEU 320 HA -0.00 0.11 0.53 -0.75 4.35 4.23 1uwvA1 LEU 320 HB2 0.04 0.06 0.09 -0.04 1.64 1.80 1uwvA1 LEU 320 HB3 0.03 0.01 0.04 -0.04 1.64 1.68 1uwvA1 LEU 320 HG 0.05 -0.10 -0.00 -0.04 1.64 1.54 1uwvA1 LEU 320 HD13 0.05 -0.02 0.05 -0.04 0.93 0.97 1uwvA1 LEU 320 HD23 0.09 0.01 -0.00 -0.04 0.89 0.95 1uwvA1 VAL 321 H -0.00 0.27 -0.16 -0.55 8.24 7.80 1uwvA1 VAL 321 HA -0.15 0.13 0.36 -0.75 4.13 3.72 1uwvA1 VAL 321 HB 0.02 0.06 0.11 -0.04 2.12 2.26 1uwvA1 VAL 321 HG13 0.02 -0.02 -0.27 -0.04 0.97 0.66 1uwvA1 VAL 321 HG23 0.13 -0.01 -0.22 -0.04 0.95 0.81 1uwvA1 GLU 322 H -0.07 0.46 -0.17 -0.55 8.60 8.27 1uwvA1 GLU 322 HA -0.09 0.05 0.39 -0.75 4.29 3.88 1uwvA1 GLU 322 HB2 -0.05 0.07 0.10 -0.04 2.09 2.17 1uwvA1 GLU 322 HB3 -0.05 -0.01 0.03 -0.04 1.99 1.92 1uwvA1 GLU 322 HG2 -0.04 -0.01 0.00 -0.04 2.34 2.25 1uwvA1 GLU 322 HG3 -0.05 0.14 0.05 -0.04 2.34 2.44 1uwvA1 LYS 323 H -0.10 0.33 -0.27 -0.55 8.42 7.82 1uwvA1 LYS 323 HA -0.07 0.03 0.45 -0.75 4.32 3.97 1uwvA1 LYS 323 HB2 -0.02 0.02 0.11 -0.04 1.87 1.95 1uwvA1 LYS 323 HB3 -0.05 0.06 0.05 -0.04 1.79 1.81 1uwvA1 LYS 323 HG2 0.06 -0.04 0.01 -0.04 1.46 1.45 1uwvA1 LYS 323 HG3 -0.00 0.05 -0.06 -0.04 1.46 1.40 1uwvA1 LYS 323 HD2 0.03 0.14 -0.21 -0.04 1.69 1.61 1uwvA1 LYS 323 HD3 -0.01 -0.07 -0.00 -0.04 1.68 1.56 1uwvA1 LYS 323 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.92 1uwvA1 LYS 323 HE3 0.06 -0.13 -0.15 -0.04 2.99 2.72 1uwvA1 GLY 324 H -0.34 0.51 -0.24 -0.55 8.43 7.81 1uwvA1 GLY 324 HA2 -0.37 0.05 0.43 -0.51 4.01 3.61 1uwvA1 GLY 324 HA3 -1.33 0.12 0.24 -0.51 4.01 2.53 1uwvA1 GLN 325 H -0.43 0.45 -0.20 -0.55 8.47 7.74 1uwvA1 GLN 325 HA -0.00 0.07 0.45 -0.75 4.36 4.13 1uwvA1 GLN 325 HB2 -0.10 0.08 0.16 -0.04 2.15 2.25 1uwvA1 GLN 325 HB3 -0.03 -0.03 0.02 -0.04 2.02 1.93 1uwvA1 GLN 325 HG2 0.09 -0.01 0.06 -0.04 2.40 2.50 1uwvA1 GLN 325 HG3 -0.14 0.11 0.07 -0.04 2.39 2.39 1uwvA1 GLN 325 HE21 -0.03 -0.05 0.04 -0.04 6.97 6.88 1uwvA1 GLN 325 HE22 -0.00 -0.05 0.10 -0.04 7.69 7.71 1uwvA1 GLN 326 H -0.11 0.46 -0.17 -0.55 8.47 8.10 1uwvA1 GLN 326 HA -0.04 0.01 0.45 -0.75 4.36 4.03 1uwvA1 GLN 326 HB2 -0.06 0.10 0.21 -0.04 2.15 2.36 1uwvA1 GLN 326 HB3 -0.04 -0.03 -0.04 -0.04 2.02 1.88 1uwvA1 GLN 326 HG2 -0.03 -0.04 0.04 -0.04 2.40 2.32 1uwvA1 GLN 326 HG3 -0.04 0.04 0.05 -0.04 2.39 2.39 1uwvA1 GLN 326 HE21 -0.02 -0.04 -0.05 -0.04 6.97 6.82 1uwvA1 GLN 326 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 1uwvA1 ASN 327 H -0.08 0.66 -0.09 -0.55 8.53 8.48 1uwvA1 ASN 327 HA -0.04 -0.01 0.47 -0.75 4.76 4.43 1uwvA1 ASN 327 HB2 -0.05 0.12 0.17 -0.04 2.88 3.07 1uwvA1 ASN 327 HB3 -0.03 -0.00 0.03 -0.04 2.79 2.75 1uwvA1 ASN 327 HD21 0.02 0.45 0.07 -0.04 7.03 7.54 1uwvA1 ASN 327 HD22 -0.02 -0.03 -0.06 -0.04 7.74 7.59 1uwvA1 ALA 328 H 0.00 0.54 -0.21 -0.55 8.40 8.19 1uwvA1 ALA 328 HA 0.05 0.02 0.48 -0.75 4.34 4.14 1uwvA1 ALA 328 HB3 0.14 0.07 0.10 -0.04 1.41 1.68 1uwvA1 ARG 329 H -0.00 0.42 -0.19 -0.55 8.46 8.15 1uwvA1 ARG 329 HA -0.00 0.02 0.40 -0.75 4.34 4.01 1uwvA1 ARG 329 HB2 -0.02 0.11 0.22 -0.04 1.90 2.17 1uwvA1 ARG 329 HB3 -0.01 -0.07 -0.00 -0.04 1.80 1.67 1uwvA1 ARG 329 HG2 -0.00 -0.02 0.05 -0.04 1.67 1.66 1uwvA1 ARG 329 HG3 -0.00 0.26 0.13 -0.04 1.67 2.01 1uwvA1 ARG 329 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 1uwvA1 ARG 329 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 1uwvA1 LEU 330 H -0.03 0.59 0.01 -0.55 8.37 8.39 1uwvA1 LEU 330 HA -0.05 -0.03 0.49 -0.75 4.35 4.02 1uwvA1 LEU 330 HB2 -0.04 0.14 0.19 -0.04 1.64 1.89 1uwvA1 LEU 330 HB3 -0.07 0.08 0.01 -0.04 1.64 1.63 1uwvA1 LEU 330 HG -0.10 -0.02 0.03 -0.04 1.64 1.51 1uwvA1 LEU 330 HD13 -0.05 -0.02 0.03 -0.04 0.93 0.85 1uwvA1 LEU 330 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.75 1uwvA1 ASN 331 H -0.02 0.37 -0.47 -0.55 8.53 7.86 1uwvA1 ASN 331 HA -0.04 0.11 0.81 -0.75 4.76 4.88 1uwvA1 ASN 331 HB2 -0.01 0.11 0.09 -0.04 2.88 3.03 1uwvA1 ASN 331 HB3 -0.02 -0.02 0.12 -0.04 2.79 2.83 1uwvA1 ASN 331 HD21 -0.06 0.42 0.10 -0.04 7.03 7.45 1uwvA1 ASN 331 HD22 -0.03 0.45 0.10 -0.04 7.74 8.21 1uwvA1 GLY 332 H -0.02 0.37 -0.24 -0.55 8.43 8.00 1uwvA1 GLY 332 HA2 -0.01 -0.02 0.30 -0.51 4.01 3.77 1uwvA1 GLY 332 HA3 -0.01 -0.00 0.33 -0.51 4.01 3.82 1uwvA1 LEU 333 H 0.01 0.62 -0.03 -0.55 8.37 8.42 1uwvA1 LEU 333 HA 0.01 0.15 0.78 -0.75 4.35 4.53 1uwvA1 LEU 333 HB2 0.04 -0.07 0.17 -0.04 1.64 1.74 1uwvA1 LEU 333 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.57 1uwvA1 LEU 333 HG 0.01 -0.00 -0.31 -0.04 1.64 1.30 1uwvA1 LEU 333 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.86 1uwvA1 LEU 333 HD23 0.01 0.04 -0.21 -0.04 0.89 0.69 1uwvA1 GLN 334 H 0.01 0.27 0.10 -0.55 8.47 8.30 1uwvA1 GLN 334 HA 0.01 0.15 0.59 -0.75 4.36 4.35 1uwvA1 GLN 334 HB2 0.00 0.05 0.02 -0.04 2.15 2.19 1uwvA1 GLN 334 HB3 0.00 -0.04 0.10 -0.04 2.02 2.04 1uwvA1 GLN 334 HG2 0.00 -0.02 -0.16 -0.04 2.40 2.18 1uwvA1 GLN 334 HG3 0.00 0.10 -0.20 -0.04 2.39 2.26 1uwvA1 GLN 334 HE21 0.00 -0.05 0.01 -0.04 6.97 6.89 1uwvA1 GLN 334 HE22 0.00 0.06 0.01 -0.04 7.69 7.73 1uwvA1 ASN 335 H 0.01 0.09 -0.14 -0.55 8.53 7.93 1uwvA1 ASN 335 HA 0.00 0.14 0.59 -0.75 4.76 4.73 1uwvA1 ASN 335 HB2 0.01 0.27 0.32 -0.04 2.88 3.44 1uwvA1 ASN 335 HB3 0.01 -0.07 0.08 -0.04 2.79 2.77 1uwvA1 ASN 335 HD21 0.01 0.44 0.08 -0.04 7.03 7.53 1uwvA1 ASN 335 HD22 0.01 0.29 -0.12 -0.04 7.74 7.88 1uwvA1 VAL 336 H -0.01 0.23 -0.35 -0.55 8.24 7.56 1uwvA1 VAL 336 HA -0.09 0.33 1.03 -0.75 4.13 4.64 1uwvA1 VAL 336 HB -0.06 0.04 -0.18 -0.04 2.12 1.88 1uwvA1 VAL 336 HG13 0.05 -0.03 -0.11 -0.04 0.97 0.83 1uwvA1 VAL 336 HG23 -0.39 -0.02 -0.26 -0.04 0.95 0.24 1uwvA1 THR 337 H -0.22 0.58 0.34 -0.55 8.28 8.43 1uwvA1 THR 337 HA -0.14 0.14 0.86 -0.75 4.39 4.50 1uwvA1 THR 337 HB -0.13 -0.02 0.12 -0.04 4.32 4.25 1uwvA1 THR 337 HG23 -0.49 -0.01 -0.04 -0.04 1.22 0.64 1uwvA1 PHE 338 H -0.10 0.25 0.18 -0.55 8.34 8.11 1uwvA1 PHE 338 HA -0.19 0.24 0.99 -0.75 4.62 4.90 1uwvA1 PHE 338 HB2 -0.13 -0.01 0.08 -0.04 3.15 3.04 1uwvA1 PHE 338 HB3 -0.10 -0.05 -0.08 -0.04 3.06 2.79 1uwvA1 PHE 338 HD2 -0.07 -0.02 -0.17 -0.04 7.28 6.98 1uwvA1 PHE 338 HE2 -0.02 0.09 -0.14 -0.04 7.38 7.27 1uwvA1 PHE 338 HZ -0.01 0.01 -0.10 -0.04 7.32 7.19 1uwvA1 TYR 339 H -0.05 0.74 0.38 -0.55 8.29 8.80 1uwvA1 TYR 339 HA -0.01 0.12 0.88 -0.75 4.56 4.80 1uwvA1 TYR 339 HB2 -0.54 0.00 0.07 -0.04 3.06 2.56 1uwvA1 TYR 339 HB3 -0.13 0.01 -0.09 -0.04 2.98 2.73 1uwvA1 TYR 339 HD2 -0.40 0.04 -0.08 -0.04 7.15 6.67 1uwvA1 TYR 339 HE2 -0.04 0.04 -0.07 -0.04 6.85 6.73 1uwvA1 HIS 340 H 0.22 0.17 0.13 -0.55 8.41 8.38 1uwvA1 HIS 340 HA 0.04 0.41 0.97 -0.75 4.63 5.30 1uwvA1 HIS 340 HB2 0.04 -0.03 0.07 -0.04 3.26 3.29 1uwvA1 HIS 340 HB3 0.06 -0.01 0.18 -0.04 3.20 3.39 1uwvA1 HIS 340 HD2 0.02 -0.13 -0.53 -0.04 6.97 6.29 1uwvA1 HIS 340 HE1 0.03 -0.03 -0.06 -0.04 7.75 7.64 1uwvA1 GLU 341 H -0.20 0.35 0.11 -0.55 8.60 8.32 1uwvA1 GLU 341 HA -0.09 0.19 0.60 -0.75 4.29 4.24 1uwvA1 GLU 341 HB2 -0.01 -0.05 -0.18 -0.04 2.09 1.81 1uwvA1 GLU 341 HB3 0.05 0.01 -0.09 -0.04 1.99 1.92 1uwvA1 GLU 341 HG2 0.11 -0.08 -0.68 -0.04 2.34 1.65 1uwvA1 GLU 341 HG3 0.37 0.03 -0.17 -0.04 2.34 2.53 1uwvA1 ASN 342 H -0.05 0.21 0.04 -0.55 8.53 8.18 1uwvA1 ASN 342 HA -0.07 0.12 0.83 -0.75 4.76 4.88 1uwvA1 ASN 342 HB2 -0.02 0.07 0.08 -0.04 2.88 2.97 1uwvA1 ASN 342 HB3 -0.01 0.02 0.18 -0.04 2.79 2.95 1uwvA1 ASN 342 HD21 0.01 0.04 -0.03 -0.04 7.03 7.01 1uwvA1 ASN 342 HD22 0.01 0.04 -0.00 -0.04 7.74 7.75 1uwvA1 LEU 343 H -0.06 0.22 0.05 -0.55 8.37 8.03 1uwvA1 LEU 343 HA -0.06 0.18 0.32 -0.75 4.35 4.04 1uwvA1 LEU 343 HB2 -0.10 -0.03 0.08 -0.04 1.64 1.54 1uwvA1 LEU 343 HB3 -0.18 0.06 0.11 -0.04 1.64 1.59 1uwvA1 LEU 343 HG -0.26 -0.01 -0.14 -0.04 1.64 1.19 1uwvA1 LEU 343 HD13 -1.21 0.00 0.02 -0.04 0.93 -0.31 1uwvA1 LEU 343 HD23 -0.17 0.03 -0.09 -0.04 0.89 0.62 1uwvA1 GLU 344 H 0.01 -0.03 -0.58 -0.55 8.60 7.45 1uwvA1 GLU 344 HA 0.04 0.14 0.70 -0.75 4.29 4.42 1uwvA1 GLU 344 HB2 0.02 -0.04 -0.02 -0.04 2.09 2.01 1uwvA1 GLU 344 HB3 0.02 0.03 0.05 -0.04 1.99 2.05 1uwvA1 GLU 344 HG2 0.04 0.03 0.01 -0.04 2.34 2.39 1uwvA1 GLU 344 HG3 0.05 -0.07 -0.04 -0.04 2.34 2.24 1uwvA1 GLU 345 H 0.00 0.42 -0.13 -0.55 8.60 8.34 1uwvA1 GLU 345 HA -0.00 0.18 0.76 -0.75 4.29 4.47 1uwvA1 GLU 345 HB2 -0.00 0.02 0.04 -0.04 2.09 2.11 1uwvA1 GLU 345 HB3 -0.01 0.03 -0.07 -0.04 1.99 1.91 1uwvA1 GLU 345 HG2 -0.00 -0.01 0.05 -0.04 2.34 2.34 1uwvA1 GLU 345 HG3 0.00 0.04 -0.06 -0.04 2.34 2.29 1uwvA1 ASP 346 H -0.02 0.14 0.10 -0.55 8.40 8.07 1uwvA1 ASP 346 HA -0.03 0.12 0.44 -0.75 4.63 4.40 1uwvA1 ASP 346 HB2 -0.03 0.08 0.06 -0.04 2.71 2.78 1uwvA1 ASP 346 HB3 -0.04 -0.00 0.19 -0.04 2.70 2.81 1uwvA1 VAL 347 H -0.06 0.27 0.18 -0.55 8.24 8.08 1uwvA1 VAL 347 HA -0.16 0.18 0.88 -0.75 4.13 4.27 1uwvA1 VAL 347 HB -0.02 -0.03 0.09 -0.04 2.12 2.12 1uwvA1 VAL 347 HG13 0.04 0.06 -0.24 -0.04 0.97 0.79 1uwvA1 VAL 347 HG23 0.08 0.03 -0.11 -0.04 0.95 0.90 1uwvA1 THR 348 H -0.13 0.09 -0.07 -0.55 8.28 7.63 1uwvA1 THR 348 HA -0.25 0.22 0.77 -0.75 4.39 4.37 1uwvA1 THR 348 HB -0.09 0.11 0.01 -0.04 4.32 4.31 1uwvA1 THR 348 HG23 -0.05 0.01 0.00 -0.04 1.22 1.14 1uwvA1 LYS 349 H -0.17 0.01 -0.26 -0.55 8.42 7.44 1uwvA1 LYS 349 HA -0.14 0.11 0.44 -0.75 4.32 3.98 1uwvA1 LYS 349 HB2 -0.11 0.03 0.05 -0.04 1.87 1.80 1uwvA1 LYS 349 HB3 -0.14 0.00 -0.09 -0.04 1.79 1.52 1uwvA1 LYS 349 HG2 -0.08 0.04 0.04 -0.04 1.46 1.42 1uwvA1 LYS 349 HG3 -0.07 -0.02 0.01 -0.04 1.46 1.34 1uwvA1 LYS 349 HD2 -0.06 -0.02 -0.02 -0.04 1.69 1.55 1uwvA1 LYS 349 HD3 -0.08 0.00 -0.08 -0.04 1.68 1.48 1uwvA1 LYS 349 HE2 -0.05 0.01 -0.00 -0.04 2.99 2.91 1uwvA1 LYS 349 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87 1uwvA1 GLN 350 H -0.47 0.10 -0.55 -0.55 8.47 7.00 1uwvA1 GLN 350 HA -0.30 0.09 0.07 -0.75 4.36 3.47 1uwvA1 GLN 350 HB2 -1.72 0.07 0.02 -0.04 2.15 0.47 1uwvA1 GLN 350 HB3 -0.78 -0.04 0.05 -0.04 2.02 1.21 1uwvA1 GLN 350 HG2 -0.35 -0.08 0.05 -0.04 2.40 1.99 1uwvA1 GLN 350 HG3 -0.17 -0.00 0.00 -0.04 2.39 2.18 1uwvA1 GLN 350 HE21 0.03 -0.00 -0.00 -0.04 6.97 6.96 1uwvA1 GLN 350 HE22 0.11 -0.00 -0.00 -0.04 7.69 7.76 1uwvA1 PRO 351 HA -0.12 0.13 0.48 -0.51 4.44 4.42 1uwvA1 PRO 351 HB2 0.02 0.00 0.03 -0.04 2.28 2.30 1uwvA1 PRO 351 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 1uwvA1 PRO 351 HG2 -0.01 0.02 0.07 -0.04 2.03 2.08 1uwvA1 PRO 351 HG3 -0.06 0.08 0.09 -0.04 2.03 2.10 1uwvA1 PRO 351 HD2 -0.13 0.05 0.17 -0.04 3.68 3.73 1uwvA1 PRO 351 HD3 -0.14 0.14 0.15 -0.04 3.65 3.75 1uwvA1 TRP 352 H -0.36 0.05 -0.27 -0.55 7.97 6.84 1uwvA1 TRP 352 HA -0.04 0.13 0.42 -0.75 4.62 4.38 1uwvA1 TRP 352 HB2 -0.03 0.08 -0.02 -0.04 3.23 3.22 1uwvA1 TRP 352 HB3 -0.28 -0.01 -0.01 -0.04 3.23 2.89 1uwvA1 TRP 352 HD1 -0.86 -0.01 -0.03 -0.04 7.22 6.27 1uwvA1 TRP 352 HE1 -0.33 -0.03 -0.07 -0.04 10.20 9.73 1uwvA1 TRP 352 HE3 0.24 0.08 -0.48 -0.04 7.59 7.39 1uwvA1 TRP 352 HZ2 -0.13 -0.09 -0.09 -0.04 7.44 7.08 1uwvA1 TRP 352 HZ3 -0.09 0.04 -0.16 -0.04 7.13 6.88 1uwvA1 TRP 352 HH2 -0.13 -0.05 -0.11 -0.04 7.19 6.85 1uwvA1 ALA 353 H -0.63 0.23 -0.38 -0.55 8.40 7.06 1uwvA1 ALA 353 HA 0.23 0.07 0.54 -0.75 4.34 4.43 1uwvA1 ALA 353 HB3 -0.35 0.07 0.02 -0.04 1.41 1.11 1uwvA1 LYS 354 H -0.13 0.27 -0.24 -0.55 8.42 7.77 1uwvA1 LYS 354 HA -0.09 0.09 0.04 -0.75 4.32 3.61 1uwvA1 LYS 354 HB2 -0.06 -0.03 0.05 -0.04 1.87 1.78 1uwvA1 LYS 354 HB3 -0.09 0.01 0.06 -0.04 1.79 1.72 1uwvA1 LYS 354 HG2 -0.05 -0.12 0.04 -0.04 1.46 1.29 1uwvA1 LYS 354 HG3 -0.07 0.52 0.18 -0.04 1.46 2.05 1uwvA1 LYS 354 HD2 -0.05 0.12 -0.57 -0.04 1.69 1.15 1uwvA1 LYS 354 HD3 -0.03 -0.08 -0.10 -0.04 1.68 1.43 1uwvA1 LYS 354 HE2 -0.01 -0.05 -0.05 -0.04 2.99 2.84 1uwvA1 LYS 354 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1uwvA1 ASN 355 H -0.11 0.15 -0.27 -0.55 8.53 7.75 1uwvA1 ASN 355 HA -0.08 0.01 0.59 -0.75 4.76 4.52 1uwvA1 ASN 355 HB2 -0.12 -0.00 0.03 -0.04 2.88 2.75 1uwvA1 ASN 355 HB3 -0.15 0.08 -0.06 -0.04 2.79 2.63 1uwvA1 ASN 355 HD21 -0.02 -0.07 0.00 -0.04 7.03 6.90 1uwvA1 ASN 355 HD22 -0.05 0.05 0.00 -0.04 7.74 7.70 1uwvA1 GLY 356 H -0.28 0.28 -0.22 -0.55 8.43 7.66 1uwvA1 GLY 356 HA2 -0.13 0.10 0.31 -0.51 4.01 3.78 1uwvA1 GLY 356 HA3 -0.11 0.08 0.23 -0.51 4.01 3.70 1uwvA1 PHE 357 H 0.10 0.34 0.16 -0.55 8.34 8.39 1uwvA1 PHE 357 HA 0.04 0.15 0.92 -0.75 4.62 4.98 1uwvA1 PHE 357 HB2 0.05 -0.00 -0.02 -0.04 3.15 3.14 1uwvA1 PHE 357 HB3 0.05 0.05 0.02 -0.04 3.06 3.14 1uwvA1 PHE 357 HD2 0.06 -0.01 -0.35 -0.04 7.28 6.94 1uwvA1 PHE 357 HE2 0.18 -0.06 -0.16 -0.04 7.38 7.31 1uwvA1 PHE 357 HZ 0.36 -0.07 -0.15 -0.04 7.32 7.41 1uwvA1 ASP 358 H 0.15 0.44 0.39 -0.55 8.40 8.83 1uwvA1 ASP 358 HA 0.09 0.18 0.88 -0.75 4.63 5.02 1uwvA1 ASP 358 HB2 0.09 0.02 0.22 -0.04 2.71 2.99 1uwvA1 ASP 358 HB3 0.07 -0.01 0.17 -0.04 2.70 2.88 1uwvA1 LYS 359 H 0.17 0.32 0.27 -0.55 8.42 8.63 1uwvA1 LYS 359 HA 0.09 0.32 0.96 -0.75 4.32 4.93 1uwvA1 LYS 359 HB2 0.08 -0.11 0.01 -0.04 1.87 1.81 1uwvA1 LYS 359 HB3 0.07 0.06 0.02 -0.04 1.79 1.90 1uwvA1 LYS 359 HG2 0.08 -0.19 -0.31 -0.04 1.46 1.00 1uwvA1 LYS 359 HG3 0.07 0.00 -0.11 -0.04 1.46 1.38 1uwvA1 LYS 359 HD2 0.08 0.10 0.05 -0.04 1.69 1.88 1uwvA1 LYS 359 HD3 0.09 0.09 0.13 -0.04 1.68 1.94 1uwvA1 LYS 359 HE2 0.07 0.01 0.01 -0.04 2.99 3.04 1uwvA1 LYS 359 HE3 0.06 -0.13 0.01 -0.04 2.99 2.88 1uwvA1 VAL 360 H 0.04 0.60 0.38 -0.55 8.24 8.70 1uwvA1 VAL 360 HA -0.08 0.25 1.07 -0.75 4.13 4.61 1uwvA1 VAL 360 HB -0.03 0.04 0.10 -0.04 2.12 2.19 1uwvA1 VAL 360 HG13 -0.10 -0.03 -0.14 -0.04 0.97 0.66 1uwvA1 VAL 360 HG23 -0.06 -0.02 -0.16 -0.04 0.95 0.67 1uwvA1 LEU 361 H -0.10 0.68 0.46 -0.55 8.37 8.87 1uwvA1 LEU 361 HA -0.08 0.33 0.93 -0.75 4.35 4.77 1uwvA1 LEU 361 HB2 -0.12 0.03 0.01 -0.04 1.64 1.51 1uwvA1 LEU 361 HB3 -0.16 -0.09 0.11 -0.04 1.64 1.46 1uwvA1 LEU 361 HG -0.34 0.15 0.03 -0.04 1.64 1.44 1uwvA1 LEU 361 HD13 -0.55 0.00 -0.09 -0.04 0.93 0.25 1uwvA1 LEU 361 HD23 -0.70 -0.04 -0.29 -0.04 0.89 -0.18 1uwvA1 LEU 362 H -0.11 0.74 0.40 -0.55 8.37 8.85 1uwvA1 LEU 362 HA -0.01 0.25 0.69 -0.75 4.35 4.53 1uwvA1 LEU 362 HB2 0.11 -0.09 0.05 -0.04 1.64 1.68 1uwvA1 LEU 362 HB3 -0.06 -0.01 -0.05 -0.04 1.64 1.48 1uwvA1 LEU 362 HG -0.56 0.00 0.04 -0.04 1.64 1.08 1uwvA1 LEU 362 HD13 -0.46 -0.02 -0.07 -0.04 0.93 0.34 1uwvA1 LEU 362 HD23 -0.13 0.06 -0.10 -0.04 0.89 0.67 1uwvA1 ASP 363 H 0.11 0.37 0.03 -0.55 8.40 8.37 1uwvA1 ASP 363 HA -0.02 0.34 0.89 -0.75 4.63 5.09 1uwvA1 ASP 363 HB2 0.08 -0.02 -0.09 -0.04 2.71 2.64 1uwvA1 ASP 363 HB3 0.16 0.05 0.17 -0.04 2.70 3.04 1uwvA1 PRO 364 HA -0.95 0.01 0.54 -0.51 4.44 3.53 1uwvA1 PRO 364 HB2 -0.58 0.02 0.04 -0.04 2.28 1.73 1uwvA1 PRO 364 HB3 -1.58 -0.03 -0.02 -0.04 2.02 0.36 1uwvA1 PRO 364 HG2 -0.16 0.05 -0.04 -0.04 2.03 1.84 1uwvA1 PRO 364 HG3 -0.47 -0.03 -0.09 -0.04 2.03 1.39 1uwvA1 PRO 364 HD2 -0.20 0.52 0.15 -0.04 3.68 4.11 1uwvA1 PRO 364 HD3 -0.41 0.01 -0.19 -0.04 3.65 3.01 1uwvA1 ALA 365 H -0.34 0.03 0.14 -0.55 8.40 7.67 1uwvA1 ALA 365 HA -0.09 0.27 0.81 -0.75 4.34 4.58 1uwvA1 ALA 365 HB3 -0.09 -0.02 0.15 -0.04 1.41 1.41 1uwvA1 ARG 366 H -0.04 0.16 0.13 -0.55 8.46 8.16 1uwvA1 ARG 366 HA 0.00 0.05 0.17 -0.75 4.34 3.81 1uwvA1 ARG 366 HB2 0.00 0.07 0.10 -0.04 1.90 2.03 1uwvA1 ARG 366 HB3 -0.01 -0.06 0.13 -0.04 1.80 1.82 1uwvA1 ARG 366 HG2 -0.01 -0.00 -0.07 -0.04 1.67 1.55 1uwvA1 ARG 366 HG3 -0.00 0.03 -0.42 -0.04 1.67 1.23 1uwvA1 ARG 366 HD2 0.02 -0.04 0.01 -0.04 3.22 3.17 1uwvA1 ARG 366 HD3 0.02 0.05 0.01 -0.04 3.22 3.26 1uwvA1 ALA 367 H -0.03 0.02 -0.16 -0.55 8.40 7.67 1uwvA1 ALA 367 HA -0.01 0.06 0.44 -0.75 4.34 4.08 1uwvA1 ALA 367 HB3 -0.02 -0.00 0.05 -0.04 1.41 1.40 1uwvA1 GLY 368 H -0.06 0.36 -0.26 -0.55 8.43 7.92 1uwvA1 GLY 368 HA2 0.01 0.12 0.23 -0.51 4.01 3.85 1uwvA1 GLY 368 HA3 0.04 0.11 0.65 -0.51 4.01 4.30 1uwvA1 ALA 369 H 0.06 0.23 0.03 -0.55 8.40 8.17 1uwvA1 ALA 369 HA 0.04 0.14 0.72 -0.75 4.34 4.50 1uwvA1 ALA 369 HB3 -0.04 0.03 0.03 -0.04 1.41 1.38 1uwvA1 ALA 370 H 0.03 0.20 -0.14 -0.55 8.40 7.94 1uwvA1 ALA 370 HA 0.03 0.11 0.11 -0.75 4.34 3.83 1uwvA1 ALA 370 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 1uwvA1 GLY 371 H 0.03 0.04 -0.04 -0.55 8.43 7.92 1uwvA1 GLY 371 HA2 0.01 0.08 0.37 -0.51 4.01 3.96 1uwvA1 GLY 371 HA3 0.02 0.01 0.24 -0.51 4.01 3.77 1uwvA1 VAL 372 H 0.05 0.07 -0.63 -0.55 8.24 7.17 1uwvA1 VAL 372 HA 0.01 0.02 0.44 -0.75 4.13 3.84 1uwvA1 VAL 372 HB 0.08 0.18 0.13 -0.04 2.12 2.48 1uwvA1 VAL 372 HG13 0.02 -0.02 0.05 -0.04 0.97 0.98 1uwvA1 VAL 372 HG23 0.10 -0.05 -0.00 -0.04 0.95 0.95 1uwvA1 GLN 374 HA -0.01 0.00 0.29 -0.75 4.36 3.89 1uwvA1 GLN 374 HB2 -0.01 0.03 0.01 -0.04 2.15 2.15 1uwvA1 GLN 374 HB3 -0.00 -0.03 -0.02 -0.04 2.02 1.92 1uwvA1 GLN 374 HG2 -0.00 0.03 0.07 -0.04 2.40 2.46 1uwvA1 GLN 374 HG3 -0.00 -0.03 0.02 -0.04 2.39 2.33 1uwvA1 GLN 374 HE21 0.00 0.09 0.00 -0.04 6.97 7.02 1uwvA1 GLN 374 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.66 1uwvA1 GLN 375 H -0.01 0.32 -1.40 -0.55 8.47 6.83 1uwvA1 GLN 375 HA -0.02 -0.03 0.37 -0.75 4.36 3.93 1uwvA1 GLN 375 HB2 -0.02 0.21 0.16 -0.04 2.15 2.46 1uwvA1 GLN 375 HB3 -0.02 -0.12 0.01 -0.04 2.02 1.84 1uwvA1 GLN 375 HG2 -0.03 -0.14 -0.01 -0.04 2.40 2.18 1uwvA1 GLN 375 HG3 -0.01 0.32 0.03 -0.04 2.39 2.69 1uwvA1 GLN 375 HE21 -0.00 0.12 -0.27 -0.04 6.97 6.77 1uwvA1 GLN 375 HE22 0.00 0.30 -0.46 -0.04 7.69 7.49 1uwvA1 ILE 376 H -0.03 0.61 0.20 -0.55 8.25 8.49 1uwvA1 ILE 376 HA -0.01 0.02 0.39 -0.75 4.18 3.83 1uwvA1 ILE 376 HB -0.08 0.02 -0.07 -0.04 1.89 1.72 1uwvA1 ILE 376 HG12 -0.06 -0.04 -0.02 -0.04 1.49 1.33 1uwvA1 ILE 376 HG13 -0.04 0.13 0.08 -0.04 1.21 1.34 1uwvA1 ILE 376 HG23 -0.11 0.02 -0.20 -0.04 0.93 0.60 1uwvA1 ILE 376 HD13 -0.08 -0.02 -0.08 -0.04 0.88 0.66 1uwvA1 ILE 377 H -0.02 0.10 -0.41 -0.55 8.25 7.38 1uwvA1 ILE 377 HA 0.10 0.11 0.34 -0.75 4.18 3.97 1uwvA1 ILE 377 HB 0.02 0.09 0.10 -0.04 1.89 2.05 1uwvA1 ILE 377 HG12 0.08 0.08 -0.05 -0.04 1.49 1.57 1uwvA1 ILE 377 HG13 -0.04 -0.10 -0.11 -0.04 1.21 0.92 1uwvA1 ILE 377 HG23 0.06 0.01 -0.13 -0.04 0.93 0.83 1uwvA1 ILE 377 HD13 -0.00 -0.00 -0.11 -0.04 0.88 0.73 1uwvA1 LYS 378 H 0.01 0.53 -0.08 -0.55 8.42 8.32 1uwvA1 LYS 378 HA 0.02 -0.02 0.46 -0.75 4.32 4.02 1uwvA1 LYS 378 HB2 -0.00 0.15 0.20 -0.04 1.87 2.18 1uwvA1 LYS 378 HB3 -0.00 -0.02 -0.14 -0.04 1.79 1.58 1uwvA1 LYS 378 HG2 -0.00 -0.01 0.05 -0.04 1.46 1.45 1uwvA1 LYS 378 HG3 -0.01 -0.00 0.01 -0.04 1.46 1.42 1uwvA1 LYS 378 HD2 -0.03 -0.09 -0.05 -0.04 1.69 1.49 1uwvA1 LYS 378 HD3 -0.03 -0.07 -0.03 -0.04 1.68 1.51 1uwvA1 LYS 378 HE2 -0.04 -0.03 -0.09 -0.04 2.99 2.79 1uwvA1 LYS 378 HE3 -0.02 0.11 -0.07 -0.04 2.99 2.97 1uwvA1 LEU 379 H 0.04 0.26 -0.47 -0.55 8.37 7.66 1uwvA1 LEU 379 HA 0.07 0.02 0.59 -0.75 4.35 4.27 1uwvA1 LEU 379 HB2 0.09 0.17 0.11 -0.04 1.64 1.96 1uwvA1 LEU 379 HB3 0.20 -0.08 0.06 -0.04 1.64 1.77 1uwvA1 LEU 379 HG 0.05 0.09 -0.01 -0.04 1.64 1.73 1uwvA1 LEU 379 HD13 0.07 -0.06 -0.10 -0.04 0.93 0.80 1uwvA1 LEU 379 HD23 0.19 -0.02 -0.01 -0.04 0.89 1.01 1uwvA1 GLU 380 H 0.09 0.32 -0.23 -0.55 8.60 8.24 1uwvA1 GLU 380 HA 0.15 0.04 0.31 -0.75 4.29 4.04 1uwvA1 GLU 380 HB2 0.05 -0.03 0.17 -0.04 2.09 2.24 1uwvA1 GLU 380 HB3 0.04 -0.06 0.08 -0.04 1.99 2.01 1uwvA1 GLU 380 HG2 0.04 0.16 -0.16 -0.04 2.34 2.35 1uwvA1 GLU 380 HG3 0.04 0.06 -0.58 -0.04 2.34 1.82 1uwvA1 PRO 381 HA 0.13 0.16 0.49 -0.51 4.44 4.70 1uwvA1 PRO 381 HB2 0.11 0.13 -0.13 -0.04 2.28 2.36 1uwvA1 PRO 381 HB3 0.11 -0.09 -0.31 -0.04 2.02 1.70 1uwvA1 PRO 381 HG2 0.12 0.00 -0.18 -0.04 2.03 1.94 1uwvA1 PRO 381 HG3 0.02 -0.09 -0.13 -0.04 2.03 1.79 1uwvA1 PRO 381 HD2 0.16 0.07 0.08 -0.04 3.68 3.95 1uwvA1 PRO 381 HD3 0.11 0.03 -0.23 -0.04 3.65 3.52 1uwvA1 ILE 382 H 0.10 0.45 0.40 -0.55 8.25 8.65 1uwvA1 ILE 382 HA 0.10 0.10 0.82 -0.75 4.18 4.45 1uwvA1 ILE 382 HB 0.05 -0.06 0.19 -0.04 1.89 2.03 1uwvA1 ILE 382 HG12 0.08 0.25 0.30 -0.04 1.49 2.07 1uwvA1 ILE 382 HG13 0.06 -0.00 -0.01 -0.04 1.21 1.22 1uwvA1 ILE 382 HG23 0.04 -0.00 0.11 -0.04 0.93 1.04 1uwvA1 ILE 382 HD13 0.04 -0.04 0.10 -0.04 0.88 0.95 1uwvA1 ARG 383 H 0.12 0.28 0.20 -0.55 8.46 8.51 1uwvA1 ARG 383 HA 0.18 0.32 0.92 -0.75 4.34 5.00 1uwvA1 ARG 383 HB2 0.09 -0.06 0.11 -0.04 1.90 2.00 1uwvA1 ARG 383 HB3 0.10 0.01 0.05 -0.04 1.80 1.91 1uwvA1 ARG 383 HG2 0.08 0.10 0.06 -0.04 1.67 1.87 1uwvA1 ARG 383 HG3 0.08 -0.11 -0.22 -0.04 1.67 1.38 1uwvA1 ARG 383 HD2 0.08 0.10 -0.02 -0.04 3.22 3.34 1uwvA1 ARG 383 HD3 0.05 0.00 -0.00 -0.04 3.22 3.23 1uwvA1 ILE 384 H 0.15 0.63 0.34 -0.55 8.25 8.82 1uwvA1 ILE 384 HA 0.05 0.28 1.01 -0.75 4.18 4.76 1uwvA1 ILE 384 HB 0.03 -0.04 0.02 -0.04 1.89 1.86 1uwvA1 ILE 384 HG12 -0.09 -0.03 -0.14 -0.04 1.49 1.19 1uwvA1 ILE 384 HG13 -0.06 -0.01 -0.63 -0.04 1.21 0.47 1uwvA1 ILE 384 HG23 0.01 -0.03 -0.28 -0.04 0.93 0.59 1uwvA1 ILE 384 HD13 -0.68 -0.00 -0.21 -0.04 0.88 -0.05 1uwvA1 VAL 385 H 0.06 0.57 0.45 -0.55 8.24 8.76 1uwvA1 VAL 385 HA 0.22 0.45 1.19 -0.75 4.13 5.23 1uwvA1 VAL 385 HB 0.02 -0.09 0.19 -0.04 2.12 2.20 1uwvA1 VAL 385 HG13 0.06 -0.01 -0.19 -0.04 0.97 0.79 1uwvA1 VAL 385 HG23 0.26 0.01 -0.12 -0.04 0.95 1.05 1uwvA1 TYR 386 H 0.29 0.80 0.34 -0.55 8.29 9.16 1uwvA1 TYR 386 HA 0.03 0.14 1.06 -0.75 4.56 5.04 1uwvA1 TYR 386 HB2 0.18 -0.05 -0.15 -0.04 3.06 3.01 1uwvA1 TYR 386 HB3 0.26 0.08 0.13 -0.04 2.98 3.41 1uwvA1 TYR 386 HD2 0.02 0.09 -0.40 -0.04 7.15 6.83 1uwvA1 TYR 386 HE2 -0.02 -0.05 -0.17 -0.04 6.85 6.57 1uwvA1 VAL 387 H 0.12 0.70 0.44 -0.55 8.24 8.95 1uwvA1 VAL 387 HA 0.15 0.33 1.02 -0.75 4.13 4.88 1uwvA1 VAL 387 HB 0.08 -0.08 0.21 -0.04 2.12 2.29 1uwvA1 VAL 387 HG13 0.14 -0.02 -0.12 -0.04 0.97 0.94 1uwvA1 VAL 387 HG23 -0.00 0.00 -0.13 -0.04 0.95 0.78 1uwvA1 SER 388 H 0.12 0.73 0.30 -0.55 8.46 9.07 1uwvA1 SER 388 HA 0.18 0.16 0.95 -0.75 4.49 5.02 1uwvA1 SER 388 HB2 0.05 0.06 -0.27 -0.04 3.95 3.75 1uwvA1 SER 388 HB3 0.01 0.09 -0.03 -0.04 3.93 3.97 1uwvA1 CYS 389 H 0.07 0.16 0.06 -0.55 8.50 8.24 1uwvA1 CYS 389 HA 0.08 0.28 1.00 -0.75 4.58 5.19 1uwvA1 CYS 389 HB2 0.09 -0.02 0.15 -0.04 2.97 3.15 1uwvA1 CYS 389 HB3 0.07 0.05 0.03 -0.04 2.97 3.08 1uwvA1 ASN 390 H 0.05 0.10 -0.18 -0.55 8.53 7.95 1uwvA1 ASN 390 HA 0.05 0.24 0.83 -0.75 4.76 5.13 1uwvA1 ASN 390 HB2 0.03 -0.02 -0.03 -0.04 2.88 2.82 1uwvA1 ASN 390 HB3 0.03 0.02 0.21 -0.04 2.79 3.01 1uwvA1 ASN 390 HD21 0.01 -0.05 0.01 -0.04 7.03 6.97 1uwvA1 ASN 390 HD22 0.01 0.35 0.06 -0.04 7.74 8.12 1uwvA1 PRO 391 HA -0.02 0.09 0.31 -0.51 4.44 4.30 1uwvA1 PRO 391 HB2 -0.00 0.07 -0.04 -0.04 2.28 2.26 1uwvA1 PRO 391 HB3 -0.00 0.13 0.03 -0.04 2.02 2.13 1uwvA1 PRO 391 HG2 0.02 -0.03 0.04 -0.04 2.03 2.02 1uwvA1 PRO 391 HG3 0.01 0.14 0.02 -0.04 2.03 2.16 1uwvA1 PRO 391 HD2 0.04 0.03 0.20 -0.04 3.68 3.92 1uwvA1 PRO 391 HD3 0.04 0.44 0.02 -0.04 3.65 4.11 1uwvA1 ALA 392 H 0.02 0.10 -0.29 -0.55 8.40 7.67 1uwvA1 ALA 392 HA 0.01 0.17 0.49 -0.75 4.34 4.25 1uwvA1 ALA 392 HB3 0.02 0.01 0.05 -0.04 1.41 1.44 1uwvA1 THR 393 H 0.01 0.16 -0.10 -0.55 8.28 7.81 1uwvA1 THR 393 HA 0.01 0.07 0.63 -0.75 4.39 4.35 1uwvA1 THR 393 HB 0.04 -0.07 0.04 -0.04 4.32 4.29 1uwvA1 THR 393 HG23 0.01 -0.00 0.03 -0.04 1.22 1.22 1uwvA1 LEU 394 H -0.03 0.42 -0.21 -0.55 8.37 8.00 1uwvA1 LEU 394 HA -0.29 -0.00 0.30 -0.75 4.35 3.60 1uwvA1 LEU 394 HB2 -0.20 -0.07 -0.05 -0.04 1.64 1.28 1uwvA1 LEU 394 HB3 -0.09 0.06 0.08 -0.04 1.64 1.65 1uwvA1 LEU 394 HG -0.14 0.04 -0.33 -0.04 1.64 1.18 1uwvA1 LEU 394 HD13 -0.64 -0.01 -0.10 -0.04 0.93 0.14 1uwvA1 LEU 394 HD23 -0.10 0.01 -0.11 -0.04 0.89 0.66 1uwvA1 ALA 395 H -0.03 0.42 -0.35 -0.55 8.40 7.89 1uwvA1 ALA 395 HA -0.01 0.09 0.28 -0.75 4.34 3.95 1uwvA1 ALA 395 HB3 -0.00 0.06 0.14 -0.04 1.41 1.56 1uwvA1 ARG 396 H -0.00 0.31 -0.16 -0.55 8.46 8.06 1uwvA1 ARG 396 HA 0.01 0.07 0.52 -0.75 4.34 4.19 1uwvA1 ARG 396 HB2 0.01 0.04 0.14 -0.04 1.90 2.05 1uwvA1 ARG 396 HB3 0.01 -0.06 -0.00 -0.04 1.80 1.71 1uwvA1 ARG 396 HG2 0.01 -0.01 0.05 -0.04 1.67 1.68 1uwvA1 ARG 396 HG3 0.01 0.23 0.12 -0.04 1.67 1.99 1uwvA1 ARG 396 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 1uwvA1 ARG 396 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 1uwvA1 ASP 397 H 0.01 0.55 -0.14 -0.55 8.40 8.27 1uwvA1 ASP 397 HA 0.02 0.04 0.54 -0.75 4.63 4.48 1uwvA1 ASP 397 HB2 0.07 0.15 0.06 -0.04 2.71 2.94 1uwvA1 ASP 397 HB3 0.17 -0.01 -0.08 -0.04 2.70 2.74 1uwvA1 SER 398 H -0.01 0.61 -0.21 -0.55 8.46 8.30 1uwvA1 SER 398 HA -0.12 0.01 0.43 -0.75 4.49 4.06 1uwvA1 SER 398 HB2 0.06 0.19 0.10 -0.04 3.95 4.26 1uwvA1 SER 398 HB3 0.22 -0.04 -0.05 -0.04 3.93 4.02 1uwvA1 GLU 399 H 0.01 0.35 -0.34 -0.55 8.60 8.08 1uwvA1 GLU 399 HA 0.03 0.04 0.32 -0.75 4.29 3.93 1uwvA1 GLU 399 HB2 0.02 0.08 0.14 -0.04 2.09 2.29 1uwvA1 GLU 399 HB3 0.01 0.16 0.15 -0.04 1.99 2.27 1uwvA1 GLU 399 HG2 0.01 -0.04 -0.12 -0.04 2.34 2.15 1uwvA1 GLU 399 HG3 0.02 -0.01 0.06 -0.04 2.34 2.37 1uwvA1 ALA 400 H -0.02 0.29 -0.42 -0.55 8.40 7.70 1uwvA1 ALA 400 HA -0.00 0.00 0.26 -0.75 4.34 3.85 1uwvA1 ALA 400 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 1uwvA1 LEU 401 H -0.13 0.31 -0.23 -0.55 8.37 7.78 1uwvA1 LEU 401 HA -0.04 0.04 0.43 -0.75 4.35 4.03 1uwvA1 LEU 401 HB2 -0.55 0.10 0.03 -0.04 1.64 1.17 1uwvA1 LEU 401 HB3 -0.47 -0.00 -0.10 -0.04 1.64 1.02 1uwvA1 LEU 401 HG -0.33 0.05 -0.04 -0.04 1.64 1.28 1uwvA1 LEU 401 HD13 -1.03 -0.01 -0.14 -0.04 0.93 -0.30 1uwvA1 LEU 401 HD23 -0.42 -0.01 -0.16 -0.04 0.89 0.26 1uwvA1 LEU 402 H 0.02 0.60 -0.16 -0.55 8.37 8.28 1uwvA1 LEU 402 HA 0.12 0.29 0.50 -0.75 4.35 4.50 1uwvA1 LEU 402 HB2 0.05 0.05 0.13 -0.04 1.64 1.84 1uwvA1 LEU 402 HB3 0.07 -0.06 0.06 -0.04 1.64 1.67 1uwvA1 LEU 402 HG 0.15 0.16 -0.04 -0.04 1.64 1.86 1uwvA1 LEU 402 HD13 0.09 -0.03 -0.09 -0.04 0.93 0.86 1uwvA1 LEU 402 HD23 0.17 0.01 -0.08 -0.04 0.89 0.96 1uwvA1 LYS 403 H 0.03 0.49 -0.17 -0.55 8.42 8.22 1uwvA1 LYS 403 HA 0.03 -0.00 0.38 -0.75 4.32 3.97 1uwvA1 LYS 403 HB2 0.02 0.12 0.07 -0.04 1.87 2.04 1uwvA1 LYS 403 HB3 0.02 -0.11 0.08 -0.04 1.79 1.74 1uwvA1 LYS 403 HG2 0.02 0.04 0.08 -0.04 1.46 1.56 1uwvA1 LYS 403 HG3 0.01 -0.03 -0.02 -0.04 1.46 1.38 1uwvA1 LYS 403 HD2 0.01 -0.05 0.02 -0.04 1.69 1.63 1uwvA1 LYS 403 HD3 0.01 -0.02 0.02 -0.04 1.68 1.66 1uwvA1 LYS 403 HE2 0.01 0.01 -0.03 -0.04 2.99 2.95 1uwvA1 LYS 403 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.88 1uwvA1 ALA 404 H 0.07 0.29 -0.56 -0.55 8.40 7.66 1uwvA1 ALA 404 HA 0.03 0.13 0.91 -0.75 4.34 4.64 1uwvA1 ALA 404 HB3 0.09 -0.02 0.09 -0.04 1.41 1.53 1uwvA1 GLY 405 H 0.04 0.39 -0.22 -0.55 8.43 8.09 1uwvA1 GLY 405 HA2 -0.03 -0.03 0.23 -0.51 4.01 3.66 1uwvA1 GLY 405 HA3 -0.11 0.04 0.30 -0.51 4.01 3.73 1uwvA1 TYR 406 H 0.16 0.31 0.03 -0.55 8.29 8.24 1uwvA1 TYR 406 HA 0.05 0.27 0.52 -0.75 4.56 4.65 1uwvA1 TYR 406 HB2 0.00 -0.01 -0.27 -0.04 3.06 2.74 1uwvA1 TYR 406 HB3 0.15 -0.05 -0.19 -0.04 2.98 2.85 1uwvA1 TYR 406 HD2 0.02 0.02 -0.32 -0.04 7.15 6.84 1uwvA1 TYR 406 HE2 0.01 0.02 -0.23 -0.04 6.85 6.61 1uwvA1 THR 407 H 0.17 0.71 0.37 -0.55 8.28 8.98 1uwvA1 THR 407 HA 0.12 0.08 0.80 -0.75 4.39 4.63 1uwvA1 THR 407 HB 0.04 0.02 -0.06 -0.04 4.32 4.28 1uwvA1 THR 407 HG23 0.01 0.07 -0.07 -0.04 1.22 1.20 1uwvA1 ILE 408 H -0.01 0.12 0.10 -0.55 8.25 7.91 1uwvA1 ILE 408 HA -0.38 0.17 0.83 -0.75 4.18 4.04 1uwvA1 ILE 408 HB -0.34 -0.02 0.15 -0.04 1.89 1.63 1uwvA1 ILE 408 HG12 -0.37 0.02 -0.06 -0.04 1.49 1.04 1uwvA1 ILE 408 HG13 -0.01 -0.05 0.00 -0.04 1.21 1.12 1uwvA1 ILE 408 HG23 -0.71 0.01 -0.20 -0.04 0.93 -0.01 1uwvA1 ILE 408 HD13 -0.09 0.01 -0.09 -0.04 0.88 0.67 1uwvA1 ALA 409 H -0.30 0.71 0.42 -0.55 8.40 8.69 1uwvA1 ALA 409 HA -0.16 0.12 0.75 -0.75 4.34 4.30 1uwvA1 ALA 409 HB3 -0.20 -0.01 -0.01 -0.04 1.41 1.16 1uwvA1 ARG 410 H -0.53 0.40 0.27 -0.55 8.46 8.06 1uwvA1 ARG 410 HA -0.37 0.13 0.62 -0.75 4.34 3.97 1uwvA1 ARG 410 HB2 -1.68 -0.04 0.01 -0.04 1.90 0.15 1uwvA1 ARG 410 HB3 -1.26 -0.05 -0.05 -0.04 1.80 0.40 1uwvA1 ARG 410 HG2 -0.54 0.13 -0.42 -0.04 1.67 0.80 1uwvA1 ARG 410 HG3 -1.16 -0.01 -0.10 -0.04 1.67 0.37 1uwvA1 ARG 410 HD2 -0.20 -0.09 -0.01 -0.04 3.22 2.88 1uwvA1 ARG 410 HD3 -0.22 0.10 0.12 -0.04 3.22 3.18 1uwvA1 LEU 411 H -0.15 0.19 0.18 -0.55 8.37 8.04 1uwvA1 LEU 411 HA -0.03 0.18 0.86 -0.75 4.35 4.62 1uwvA1 LEU 411 HB2 -0.22 0.08 -0.13 -0.04 1.64 1.32 1uwvA1 LEU 411 HB3 -0.02 0.07 0.15 -0.04 1.64 1.81 1uwvA1 LEU 411 HG 0.02 -0.11 -0.18 -0.04 1.64 1.34 1uwvA1 LEU 411 HD13 -0.05 -0.00 0.04 -0.04 0.93 0.88 1uwvA1 LEU 411 HD23 0.01 0.04 -0.22 -0.04 0.89 0.68 1uwvA1 ALA 412 H 0.23 0.34 0.16 -0.55 8.40 8.58 1uwvA1 ALA 412 HA 0.13 0.29 0.98 -0.75 4.34 4.99 1uwvA1 ALA 412 HB3 0.22 -0.00 -0.08 -0.04 1.41 1.50 1uwvA1 LEU 414 HA -0.06 -0.10 0.35 -0.75 4.35 3.78 1uwvA1 LEU 414 HB2 -0.02 -0.06 -0.02 -0.04 1.64 1.49 1uwvA1 LEU 414 HB3 -0.07 -0.02 -0.10 -0.04 1.64 1.42 1uwvA1 LEU 414 HG -0.01 0.01 -0.51 -0.04 1.64 1.10 1uwvA1 LEU 414 HD13 0.01 0.01 -0.12 -0.04 0.93 0.79 1uwvA1 LEU 414 HD23 -0.09 -0.02 -0.16 -0.04 0.89 0.59 1uwvA1 ASP 415 H -0.11 0.56 0.22 -0.55 8.40 8.53 1uwvA1 ASP 415 HA -0.10 0.18 0.31 -0.75 4.63 4.26 1uwvA1 ASP 415 HB2 -0.11 -0.01 0.03 -0.04 2.71 2.57 1uwvA1 ASP 415 HB3 -0.17 -0.09 0.16 -0.04 2.70 2.56 1uwvA1 PHE 417 HA -0.28 -0.03 0.33 -0.75 4.62 3.89 1uwvA1 PHE 417 HB2 0.17 -0.07 0.17 -0.04 3.15 3.37 1uwvA1 PHE 417 HB3 0.20 0.01 0.09 -0.04 3.06 3.31 1uwvA1 PHE 417 HD2 -0.02 0.03 0.04 -0.04 7.28 7.28 1uwvA1 PHE 417 HE2 -0.14 -0.00 0.02 -0.04 7.38 7.21 1uwvA1 PHE 417 HZ -0.10 -0.03 0.03 -0.04 7.32 7.18 1uwvA1 PRO 418 HA -0.34 0.00 0.44 -0.51 4.44 4.04 1uwvA1 PRO 418 HB2 -0.45 0.08 0.10 -0.04 2.28 1.98 1uwvA1 PRO 418 HB3 -0.70 -0.05 0.13 -0.04 2.02 1.37 1uwvA1 PRO 418 HG2 -0.68 0.09 0.10 -0.04 2.03 1.50 1uwvA1 PRO 418 HG3 -0.47 0.03 0.04 -0.04 2.03 1.60 1uwvA1 PRO 418 HD2 -1.89 -0.01 0.25 -0.04 3.68 1.98 1uwvA1 PRO 418 HD3 -0.65 0.39 0.27 -0.04 3.65 3.63 1uwvA1 HIS 419 H -0.38 0.17 0.19 -0.55 8.41 7.85 1uwvA1 HIS 419 HA -0.01 0.05 0.29 -0.75 4.63 4.20 1uwvA1 HIS 419 HB2 0.04 0.20 0.19 -0.04 3.26 3.65 1uwvA1 HIS 419 HB3 0.01 -0.28 0.12 -0.04 3.20 3.00 1uwvA1 HIS 419 HD2 -0.24 0.17 -0.21 -0.04 6.97 6.65 1uwvA1 HIS 419 HE1 -0.52 -0.03 0.00 -0.04 7.75 7.16 1uwvA1 THR 420 H 0.09 0.50 -0.22 -0.55 8.28 8.10 1uwvA1 THR 420 HA 0.14 -0.02 0.99 -0.75 4.39 4.74 1uwvA1 THR 420 HB 0.03 -0.07 0.21 -0.04 4.32 4.44 1uwvA1 THR 420 HG23 0.24 0.08 -0.04 -0.04 1.22 1.47 1uwvA1 GLY 421 H 0.01 0.10 0.12 -0.55 8.43 8.12 1uwvA1 GLY 421 HA2 0.04 0.43 0.67 -0.51 4.01 4.64 1uwvA1 GLY 421 HA3 0.08 -0.10 0.28 -0.51 4.01 3.76 1uwvA1 HIS 422 H 0.03 0.03 -0.23 -0.55 8.41 7.69 1uwvA1 HIS 422 HA 0.04 -0.00 0.36 -0.75 4.63 4.28 1uwvA1 HIS 422 HB2 0.19 0.09 0.06 -0.04 3.26 3.56 1uwvA1 HIS 422 HB3 0.16 0.01 -0.04 -0.04 3.20 3.29 1uwvA1 HIS 422 HD2 -0.30 0.04 0.07 -0.04 6.97 6.73 1uwvA1 HIS 422 HE1 -0.20 -0.04 0.02 -0.04 7.75 7.49 1uwvA1 LEU 423 H 0.17 0.18 0.03 -0.55 8.37 8.20 1uwvA1 LEU 423 HA 0.06 0.18 0.77 -0.75 4.35 4.60 1uwvA1 LEU 423 HB2 0.01 0.08 -0.15 -0.04 1.64 1.54 1uwvA1 LEU 423 HB3 0.04 -0.10 0.16 -0.04 1.64 1.71 1uwvA1 LEU 423 HG 0.01 -0.11 -0.02 -0.04 1.64 1.47 1uwvA1 LEU 423 HD13 0.01 0.03 -0.24 -0.04 0.93 0.68 1uwvA1 LEU 423 HD23 -0.04 0.00 0.05 -0.04 0.89 0.86 1uwvA1 GLU 424 H 0.08 0.28 0.12 -0.55 8.60 8.53 1uwvA1 GLU 424 HA 0.07 0.16 1.00 -0.75 4.29 4.77 1uwvA1 GLU 424 HB2 0.05 0.17 0.17 -0.04 2.09 2.44 1uwvA1 GLU 424 HB3 0.04 0.01 0.06 -0.04 1.99 2.06 1uwvA1 GLU 424 HG2 0.10 -0.05 -0.02 -0.04 2.34 2.33 1uwvA1 GLU 424 HG3 0.10 -0.02 0.04 -0.04 2.34 2.42 1uwvA1 SER 425 H 0.05 0.51 0.32 -0.55 8.46 8.79 1uwvA1 SER 425 HA 0.03 0.37 1.21 -0.75 4.49 5.35 1uwvA1 SER 425 HB2 0.02 0.10 0.15 -0.04 3.95 4.18 1uwvA1 SER 425 HB3 0.02 0.03 -0.28 -0.04 3.93 3.65 1uwvA1 VAL 427 HA -0.05 0.01 0.44 -0.75 4.13 3.79 1uwvA1 VAL 427 HB -0.20 -0.08 0.07 -0.04 2.12 1.87 1uwvA1 VAL 427 HG13 -0.91 0.02 -0.11 -0.04 0.97 -0.07 1uwvA1 VAL 427 HG23 -0.11 -0.02 -0.03 -0.04 0.95 0.75 1uwvA1 LEU 428 H -0.46 0.43 0.27 -0.55 8.37 8.07 1uwvA1 LEU 428 HA 0.03 0.32 1.01 -0.75 4.35 4.95 1uwvA1 LEU 428 HB2 -0.20 -0.02 0.06 -0.04 1.64 1.43 1uwvA1 LEU 428 HB3 -0.76 -0.16 0.19 -0.04 1.64 0.87 1uwvA1 LEU 428 HG -0.15 -0.02 -0.32 -0.04 1.64 1.11 1uwvA1 LEU 428 HD13 0.10 0.03 -0.11 -0.04 0.93 0.91 1uwvA1 LEU 428 HD23 -0.32 -0.02 -0.06 -0.04 0.89 0.45 1uwvA1 PHE 429 H 0.18 0.69 0.31 -0.55 8.34 8.98 1uwvA1 PHE 429 HA -0.02 0.30 1.02 -0.75 4.62 5.16 1uwvA1 PHE 429 HB2 -0.09 -0.05 0.09 -0.04 3.15 3.06 1uwvA1 PHE 429 HB3 0.02 0.03 -0.08 -0.04 3.06 2.99 1uwvA1 PHE 429 HD2 0.00 0.08 -0.26 -0.04 7.28 7.06 1uwvA1 PHE 429 HE2 -0.01 -0.01 -0.13 -0.04 7.38 7.19 1uwvA1 PHE 429 HZ -0.10 -0.03 -0.09 -0.04 7.32 7.05 1uwvA1 SER 430 H 0.14 0.45 0.32 -0.55 8.46 8.83 1uwvA1 SER 430 HA 0.30 0.19 0.46 -0.75 4.49 4.69 1uwvA1 SER 430 HB2 0.07 0.08 0.25 -0.04 3.95 4.31 1uwvA1 SER 430 HB3 0.06 -0.06 0.07 -0.04 3.93 3.97 1uwvA1 ARG 431 H 0.05 0.33 0.17 -0.55 8.46 8.45 1uwvA1 ARG 431 HA -0.13 0.17 0.79 -0.75 4.34 4.43 1uwvA1 ARG 431 HB2 -0.08 -0.03 0.20 -0.04 1.90 1.94 1uwvA1 ARG 431 HB3 -0.09 -0.06 0.13 -0.04 1.80 1.74 1uwvA1 ARG 431 HG2 -0.22 -0.11 0.04 -0.04 1.67 1.35 1uwvA1 ARG 431 HG3 -0.41 0.20 -0.02 -0.04 1.67 1.40 1uwvA1 ARG 431 HD2 -1.32 -0.04 -0.15 -0.04 3.22 1.67 1uwvA1 ARG 431 HD3 -0.22 0.04 0.02 -0.04 3.22 3.02