============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TYR 14 0.840 7.128 -12.412 41.804 -99.200 -91.000 TYR 29 0.840 3.644 -3.739 63.625 -99.200 -91.000 TRP 58 1.040 4.284 -20.445 54.294 -99.200 -91.000 TRP6 58 1.020 3.807 -20.347 51.977 -99.200 -91.000 PHE 63 1.000 0.212 -20.852 53.468 -99.200 -91.000 HIS 92 0.900 -4.061 -7.591 59.628 -99.200 -91.000 PHE 108 1.000 15.740 -13.883 49.105 -99.200 -91.000 HIS 119 0.900 27.955 -20.900 47.812 -99.200 -91.000 TYR 142 0.840 48.990 -15.517 25.521 -99.200 -91.000 HIS 144 0.900 47.821 -4.980 22.484 -99.200 -91.000 TRP 153 1.040 48.716 -22.112 36.703 -99.200 -91.000 TRP6 153 1.020 46.920 -21.865 35.185 -99.200 -91.000 PHE 156 1.000 45.271 -16.923 33.977 -99.200 -91.000 HIS 160 0.900 41.515 -14.342 36.033 -99.200 -91.000 PHE 206 1.000 16.739 -5.455 59.395 -99.200 -91.000 PHE 222 1.000 16.525 -2.717 49.520 -99.200 -91.000 PHE 226 1.000 22.295 -8.985 45.088 -99.200 -91.000 PHE 229 1.000 28.451 -8.468 45.099 -99.200 -91.000 HIS 236 0.900 36.098 -8.171 38.756 -99.200 -91.000 TYR 247 0.840 45.212 -18.828 28.881 -99.200 -91.000 PHE 252 1.000 45.932 -19.721 22.957 -99.200 -91.000 PHE 254 1.000 49.068 -22.010 26.919 -99.200 -91.000 PHE 261 1.000 32.893 -28.595 37.287 -99.200 -91.000 PHE 288 1.000 24.269 -3.967 31.403 -99.200 -91.000 TYR 305 0.840 4.541 1.421 47.219 -99.200 -91.000 PHE 317 1.000 12.593 -13.229 45.340 -99.200 -91.000 TYR 360 0.840 74.149 -8.737 29.601 -99.200 -91.000 PHE 368 1.000 64.388 1.853 27.394 -99.200 -91.000 HIS 372 0.900 63.708 -0.943 22.573 -99.200 -91.000 HIS 380 0.900 68.001 -7.261 10.018 -99.200 -91.000 PHE 404 1.000 75.058 -7.585 23.856 -99.200 -91.000 PHE 412 1.000 70.074 -15.000 24.984 -99.200 -91.000 PHE 414 1.000 61.788 -19.101 27.680 -99.200 -91.000 TYR 421 0.840 59.428 -8.801 35.175 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1auwA1 THR 17 HA 0.00 0.03 0.18 -0.75 4.39 3.85 1auwA1 THR 17 HB 0.00 -0.07 0.11 -0.04 4.32 4.32 1auwA1 THR 17 HG23 0.00 0.03 0.06 -0.04 1.22 1.26 1auwA1 ASP 18 H 0.00 0.15 0.11 -0.55 8.40 8.12 1auwA1 ASP 18 HA 0.01 0.06 0.40 -0.75 4.63 4.34 1auwA1 ASP 18 HB2 0.00 0.02 0.14 -0.04 2.71 2.84 1auwA1 ASP 18 HB3 0.00 0.03 0.14 -0.04 2.70 2.84 1auwA1 PRO 19 HA 0.01 0.07 0.47 -0.51 4.44 4.48 1auwA1 PRO 19 HB2 0.01 0.07 -0.03 -0.04 2.28 2.29 1auwA1 PRO 19 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 1auwA1 PRO 19 HG2 0.01 0.05 -0.04 -0.04 2.03 2.01 1auwA1 PRO 19 HG3 0.00 0.08 0.02 -0.04 2.03 2.09 1auwA1 PRO 19 HD2 0.00 -0.02 -0.03 -0.04 3.68 3.60 1auwA1 PRO 19 HD3 0.00 0.13 0.09 -0.04 3.65 3.84 1auwA1 ILE 20 H 0.01 0.27 -0.39 -0.55 8.25 7.59 1auwA1 ILE 20 HA 0.01 0.03 0.44 -0.75 4.18 3.91 1auwA1 ILE 20 HB 0.01 0.28 0.16 -0.04 1.89 2.30 1auwA1 ILE 20 HG12 0.01 -0.11 0.02 -0.04 1.49 1.37 1auwA1 ILE 20 HG13 0.00 0.08 0.04 -0.04 1.21 1.30 1auwA1 ILE 20 HG23 0.01 -0.02 -0.05 -0.04 0.93 0.83 1auwA1 ILE 20 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.81 1auwA1 MET 21 H 0.01 0.59 0.02 -0.55 8.47 8.54 1auwA1 MET 21 HA 0.01 0.03 0.34 -0.75 4.52 4.15 1auwA1 MET 21 HB2 0.01 0.05 0.07 -0.04 2.15 2.23 1auwA1 MET 21 HB3 0.01 0.06 0.11 -0.04 2.03 2.17 1auwA1 MET 21 HG2 0.01 -0.02 -0.08 -0.04 2.63 2.50 1auwA1 MET 21 HG3 0.01 0.00 0.02 -0.04 2.56 2.55 1auwA1 MET 21 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.01 1auwA1 GLU 22 H 0.01 0.53 -0.27 -0.55 8.60 8.32 1auwA1 GLU 22 HA 0.01 -0.02 0.34 -0.75 4.29 3.86 1auwA1 GLU 22 HB2 0.01 0.08 0.10 -0.04 2.09 2.24 1auwA1 GLU 22 HB3 0.01 0.15 0.17 -0.04 1.99 2.28 1auwA1 GLU 22 HG2 0.01 0.01 -0.10 -0.04 2.34 2.21 1auwA1 GLU 22 HG3 0.01 -0.05 0.02 -0.04 2.34 2.28 1auwA1 LYS 23 H 0.01 0.52 -0.10 -0.55 8.42 8.30 1auwA1 LYS 23 HA 0.01 -0.00 0.48 -0.75 4.32 4.06 1auwA1 LYS 23 HB2 0.02 -0.06 0.11 -0.04 1.87 1.90 1auwA1 LYS 23 HB3 0.01 0.02 0.17 -0.04 1.79 1.95 1auwA1 LYS 23 HG2 0.01 0.23 0.26 -0.04 1.46 1.93 1auwA1 LYS 23 HG3 0.02 0.02 -0.16 -0.04 1.46 1.30 1auwA1 LYS 23 HD2 0.02 -0.04 -0.00 -0.04 1.69 1.63 1auwA1 LYS 23 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 1auwA1 LYS 23 HE2 0.01 -0.02 0.05 -0.04 2.99 2.99 1auwA1 LYS 23 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 1auwA1 LEU 24 H 0.02 0.51 -0.20 -0.55 8.37 8.15 1auwA1 LEU 24 HA 0.03 0.01 0.39 -0.75 4.35 4.02 1auwA1 LEU 24 HB2 0.01 0.11 0.12 -0.04 1.64 1.84 1auwA1 LEU 24 HB3 0.01 0.05 0.08 -0.04 1.64 1.75 1auwA1 LEU 24 HG 0.01 -0.02 0.06 -0.04 1.64 1.66 1auwA1 LEU 24 HD13 0.01 -0.01 0.03 -0.04 0.93 0.93 1auwA1 LEU 24 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.81 1auwA1 ASN 25 H 0.02 0.32 -0.48 -0.55 8.53 7.84 1auwA1 ASN 25 HA 0.03 0.07 0.70 -0.75 4.76 4.80 1auwA1 ASN 25 HB2 0.01 0.16 0.08 -0.04 2.88 3.10 1auwA1 ASN 25 HB3 0.01 -0.00 0.04 -0.04 2.79 2.80 1auwA1 ASN 25 HD21 0.02 -0.10 0.06 -0.04 7.03 6.98 1auwA1 ASN 25 HD22 0.01 -0.00 0.13 -0.04 7.74 7.84 1auwA1 SER 26 H 0.02 0.35 -0.17 -0.55 8.46 8.11 1auwA1 SER 26 HA -0.02 0.03 0.77 -0.75 4.49 4.52 1auwA1 SER 26 HB2 -0.00 0.04 0.18 -0.04 3.95 4.13 1auwA1 SER 26 HB3 0.01 0.15 0.25 -0.04 3.93 4.30 1auwA1 SER 27 H -0.11 0.54 0.49 -0.55 8.46 8.84 1auwA1 SER 27 HA -0.47 0.29 1.00 -0.75 4.49 4.56 1auwA1 SER 27 HB2 -0.58 -0.14 0.18 -0.04 3.95 3.37 1auwA1 SER 27 HB3 -0.08 0.18 -0.00 -0.04 3.93 3.99 1auwA1 ILE 28 H -0.13 0.45 0.15 -0.55 8.25 8.17 1auwA1 ILE 28 HA -0.13 -0.15 0.21 -0.75 4.18 3.36 1auwA1 ILE 28 HB -0.02 -0.07 -0.41 -0.04 1.89 1.35 1auwA1 ILE 28 HG12 0.09 0.11 -0.16 -0.04 1.49 1.49 1auwA1 ILE 28 HG13 0.06 0.06 -0.19 -0.04 1.21 1.10 1auwA1 ILE 28 HG23 -0.01 0.07 -0.11 -0.04 0.93 0.84 1auwA1 ILE 28 HD13 0.09 -0.04 -0.26 -0.04 0.88 0.63 1auwA1 ALA 29 H -0.12 0.14 -0.47 -0.55 8.40 7.40 1auwA1 ALA 29 HA 0.02 0.09 0.28 -0.75 4.34 3.97 1auwA1 ALA 29 HB3 0.06 0.03 0.01 -0.04 1.41 1.47 1auwA1 TYR 30 H -0.45 0.34 -0.15 -0.55 8.29 7.48 1auwA1 TYR 30 HA 0.03 0.28 1.08 -0.75 4.56 5.20 1auwA1 TYR 30 HB2 0.18 -0.03 0.04 -0.04 3.06 3.21 1auwA1 TYR 30 HB3 0.07 0.06 -0.04 -0.04 2.98 3.02 1auwA1 TYR 30 HD2 0.12 -0.02 -0.13 -0.04 7.15 7.08 1auwA1 TYR 30 HE2 -0.04 0.04 0.08 -0.04 6.85 6.89 1auwA1 ASP 31 H -0.44 0.57 0.15 -0.55 8.40 8.12 1auwA1 ASP 31 HA 0.25 0.19 0.59 -0.75 4.63 4.90 1auwA1 ASP 31 HB2 0.01 -0.04 0.18 -0.04 2.71 2.82 1auwA1 ASP 31 HB3 0.02 0.07 0.11 -0.04 2.70 2.85 1auwA1 GLN 32 H -0.09 0.33 -0.62 -0.55 8.47 7.54 1auwA1 GLN 32 HA -0.36 -0.03 0.35 -0.75 4.36 3.57 1auwA1 GLN 32 HB2 -0.05 0.10 -0.02 -0.04 2.15 2.14 1auwA1 GLN 32 HB3 -0.14 0.01 0.02 -0.04 2.02 1.87 1auwA1 GLN 32 HG2 0.12 -0.14 -0.01 -0.04 2.40 2.33 1auwA1 GLN 32 HG3 -0.01 0.41 0.04 -0.04 2.39 2.79 1auwA1 GLN 32 HE21 0.10 -0.03 -0.03 -0.04 6.97 6.97 1auwA1 GLN 32 HE22 0.06 0.26 -0.03 -0.04 7.69 7.94 1auwA1 ARG 33 H -0.23 0.29 -0.29 -0.55 8.46 7.68 1auwA1 ARG 33 HA -0.23 0.13 0.48 -0.75 4.34 3.97 1auwA1 ARG 33 HB2 -0.17 0.03 0.13 -0.04 1.90 1.85 1auwA1 ARG 33 HB3 -0.25 0.07 0.09 -0.04 1.80 1.67 1auwA1 ARG 33 HG2 -0.81 0.08 0.01 -0.04 1.67 0.91 1auwA1 ARG 33 HG3 -0.69 -0.03 -0.34 -0.04 1.67 0.57 1auwA1 ARG 33 HD2 -1.66 -0.04 -0.05 -0.04 3.22 1.43 1auwA1 ARG 33 HD3 -0.25 0.02 0.00 -0.04 3.22 2.95 1auwA1 LEU 34 H -0.25 0.47 -0.55 -0.55 8.37 7.50 1auwA1 LEU 34 HA -0.09 0.14 0.63 -0.75 4.35 4.28 1auwA1 LEU 34 HB2 -0.12 0.21 0.11 -0.04 1.64 1.81 1auwA1 LEU 34 HB3 -0.07 -0.10 0.14 -0.04 1.64 1.57 1auwA1 LEU 34 HG 0.09 -0.01 -0.03 -0.04 1.64 1.65 1auwA1 LEU 34 HD13 0.04 -0.02 0.03 -0.04 0.93 0.93 1auwA1 LEU 34 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.76 1auwA1 SER 35 H -0.46 0.40 -0.46 -0.55 8.46 7.39 1auwA1 SER 35 HA -0.58 -0.02 0.34 -0.75 4.49 3.47 1auwA1 SER 35 HB2 -1.66 -0.02 -0.01 -0.04 3.95 2.22 1auwA1 SER 35 HB3 -1.88 0.11 0.17 -0.04 3.93 2.28 1auwA1 GLU 36 H -0.23 0.23 -0.10 -0.55 8.60 7.96 1auwA1 GLU 36 HA -0.09 0.10 0.44 -0.75 4.29 3.98 1auwA1 GLU 36 HB2 -0.07 0.05 0.09 -0.04 2.09 2.12 1auwA1 GLU 36 HB3 -0.05 0.03 0.04 -0.04 1.99 1.97 1auwA1 GLU 36 HG2 -0.01 0.07 -0.02 -0.04 2.34 2.33 1auwA1 GLU 36 HG3 -0.02 -0.00 -0.14 -0.04 2.34 2.14 1auwA1 VAL 37 H -0.06 0.15 -0.23 -0.55 8.24 7.55 1auwA1 VAL 37 HA -0.01 0.13 0.40 -0.75 4.13 3.90 1auwA1 VAL 37 HB 0.04 0.03 0.07 -0.04 2.12 2.21 1auwA1 VAL 37 HG13 0.05 0.02 -0.04 -0.04 0.97 0.95 1auwA1 VAL 37 HG23 0.01 0.00 0.04 -0.04 0.95 0.97 1auwA1 ASP 38 H -0.09 0.44 -0.32 -0.55 8.40 7.88 1auwA1 ASP 38 HA -0.03 -0.02 0.39 -0.75 4.63 4.21 1auwA1 ASP 38 HB2 -0.09 -0.02 0.05 -0.04 2.71 2.61 1auwA1 ASP 38 HB3 -0.13 0.22 0.13 -0.04 2.70 2.88 1auwA1 ILE 39 H -0.06 0.48 -0.13 -0.55 8.25 7.99 1auwA1 ILE 39 HA 0.03 -0.03 0.35 -0.75 4.18 3.78 1auwA1 ILE 39 HB 0.01 0.16 0.15 -0.04 1.89 2.17 1auwA1 ILE 39 HG12 -0.04 0.29 0.10 -0.04 1.49 1.80 1auwA1 ILE 39 HG13 0.09 -0.03 -0.02 -0.04 1.21 1.20 1auwA1 ILE 39 HG23 0.06 -0.01 -0.12 -0.04 0.93 0.82 1auwA1 ILE 39 HD13 0.12 -0.02 -0.01 -0.04 0.88 0.92 1auwA1 GLN 40 H 0.00 0.47 -0.28 -0.55 8.47 8.11 1auwA1 GLN 40 HA 0.03 0.03 0.41 -0.75 4.36 4.07 1auwA1 GLN 40 HB2 0.01 0.08 0.16 -0.04 2.15 2.36 1auwA1 GLN 40 HB3 0.02 0.02 -0.01 -0.04 2.02 2.00 1auwA1 GLN 40 HG2 -0.00 0.27 0.01 -0.04 2.40 2.63 1auwA1 GLN 40 HG3 -0.01 -0.01 -0.05 -0.04 2.39 2.28 1auwA1 GLN 40 HE21 0.02 -0.00 -0.06 -0.04 6.97 6.88 1auwA1 GLN 40 HE22 0.01 -0.00 -0.07 -0.04 7.69 7.59 1auwA1 GLY 41 H 0.02 0.58 -0.12 -0.55 8.43 8.37 1auwA1 GLY 41 HA2 0.07 0.03 0.42 -0.51 4.01 4.01 1auwA1 GLY 41 HA3 0.03 0.01 0.34 -0.51 4.01 3.88 1auwA1 SER 42 H 0.03 0.58 -0.07 -0.55 8.46 8.46 1auwA1 SER 42 HA 0.10 -0.03 0.30 -0.75 4.49 4.11 1auwA1 SER 42 HB2 0.06 0.15 0.09 -0.04 3.95 4.21 1auwA1 SER 42 HB3 0.08 -0.04 -0.01 -0.04 3.93 3.92 1auwA1 MET 43 H 0.06 0.51 -0.30 -0.55 8.47 8.19 1auwA1 MET 43 HA 0.06 -0.02 0.40 -0.75 4.52 4.20 1auwA1 MET 43 HB2 0.04 0.15 0.11 -0.04 2.15 2.41 1auwA1 MET 43 HB3 0.04 -0.05 0.01 -0.04 2.03 1.98 1auwA1 MET 43 HG2 0.05 -0.09 0.02 -0.04 2.63 2.56 1auwA1 MET 43 HG3 0.05 0.38 0.09 -0.04 2.56 3.04 1auwA1 MET 43 HE3 0.04 -0.04 -0.04 -0.04 2.10 2.02 1auwA1 ALA 44 H 0.07 0.53 -0.15 -0.55 8.40 8.31 1auwA1 ALA 44 HA 0.04 0.03 0.45 -0.75 4.34 4.12 1auwA1 ALA 44 HB3 0.08 0.03 0.13 -0.04 1.41 1.62 1auwA1 TYR 45 H 0.19 0.68 -0.03 -0.55 8.29 8.57 1auwA1 TYR 45 HA 0.01 -0.06 0.24 -0.75 4.56 4.00 1auwA1 TYR 45 HB2 0.02 0.03 0.03 -0.04 3.06 3.10 1auwA1 TYR 45 HB3 0.02 0.12 0.06 -0.04 2.98 3.14 1auwA1 TYR 45 HD2 0.02 0.05 -0.07 -0.04 7.15 7.10 1auwA1 TYR 45 HE2 0.01 0.07 -0.10 -0.04 6.85 6.79 1auwA1 ALA 46 H 0.11 0.66 -0.19 -0.55 8.40 8.44 1auwA1 ALA 46 HA 0.00 -0.00 0.40 -0.75 4.34 3.98 1auwA1 ALA 46 HB3 0.04 0.03 0.07 -0.04 1.41 1.51 1auwA1 LYS 47 H 0.01 0.53 -0.20 -0.55 8.42 8.20 1auwA1 LYS 47 HA -0.02 -0.03 0.43 -0.75 4.32 3.95 1auwA1 LYS 47 HB2 -0.00 0.21 0.21 -0.04 1.87 2.25 1auwA1 LYS 47 HB3 -0.01 -0.07 0.04 -0.04 1.79 1.71 1auwA1 LYS 47 HG2 0.00 -0.09 0.04 -0.04 1.46 1.37 1auwA1 LYS 47 HG3 0.01 0.17 0.13 -0.04 1.46 1.73 1auwA1 LYS 47 HD2 0.02 0.05 -0.03 -0.04 1.69 1.68 1auwA1 LYS 47 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 1auwA1 LYS 47 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 1auwA1 LYS 47 HE3 0.02 0.02 -0.04 -0.04 2.99 2.94 1auwA1 ALA 48 H -0.08 0.54 -0.13 -0.55 8.40 8.19 1auwA1 ALA 48 HA -0.07 0.02 0.50 -0.75 4.34 4.03 1auwA1 ALA 48 HB3 -0.14 -0.01 0.04 -0.04 1.41 1.27 1auwA1 LEU 49 H -0.23 0.62 -0.16 -0.55 8.37 8.06 1auwA1 LEU 49 HA -0.18 0.03 0.43 -0.75 4.35 3.87 1auwA1 LEU 49 HB2 -0.13 0.12 0.16 -0.04 1.64 1.75 1auwA1 LEU 49 HB3 -0.09 -0.11 -0.09 -0.04 1.64 1.31 1auwA1 LEU 49 HG -0.71 0.10 -0.01 -0.04 1.64 0.98 1auwA1 LEU 49 HD13 0.08 0.02 -0.07 -0.04 0.93 0.91 1auwA1 LEU 49 HD23 -0.15 0.01 -0.02 -0.04 0.89 0.70 1auwA1 GLU 50 H -0.07 0.62 -0.16 -0.55 8.60 8.44 1auwA1 GLU 50 HA -0.03 -0.03 0.45 -0.75 4.29 3.92 1auwA1 GLU 50 HB2 -0.03 0.03 0.08 -0.04 2.09 2.13 1auwA1 GLU 50 HB3 -0.03 0.16 0.16 -0.04 1.99 2.24 1auwA1 GLU 50 HG2 -0.02 0.08 -0.26 -0.04 2.34 2.11 1auwA1 GLU 50 HG3 -0.01 -0.08 -0.12 -0.04 2.34 2.09 1auwA1 LYS 51 H -0.05 0.45 -0.15 -0.55 8.42 8.12 1auwA1 LYS 51 HA -0.03 0.01 0.35 -0.75 4.32 3.90 1auwA1 LYS 51 HB2 -0.03 0.03 0.17 -0.04 1.87 2.00 1auwA1 LYS 51 HB3 -0.04 0.09 0.21 -0.04 1.79 2.00 1auwA1 LYS 51 HG2 -0.02 0.04 -0.04 -0.04 1.46 1.39 1auwA1 LYS 51 HG3 -0.02 -0.03 0.08 -0.04 1.46 1.45 1auwA1 LYS 51 HD2 -0.02 -0.01 0.04 -0.04 1.69 1.66 1auwA1 LYS 51 HD3 -0.03 -0.06 0.06 -0.04 1.68 1.61 1auwA1 LYS 51 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1auwA1 LYS 51 HE3 -0.01 -0.07 0.02 -0.04 2.99 2.89 1auwA1 ALA 52 H -0.06 0.39 -0.31 -0.55 8.40 7.87 1auwA1 ALA 52 HA -0.03 0.06 0.44 -0.75 4.34 4.05 1auwA1 ALA 52 HB3 -0.06 -0.02 0.12 -0.04 1.41 1.41 1auwA1 GLY 53 H -0.03 0.51 -0.67 -0.55 8.43 7.70 1auwA1 GLY 53 HA2 -0.02 0.05 0.33 -0.51 4.01 3.85 1auwA1 GLY 53 HA3 -0.02 0.03 0.50 -0.51 4.01 4.01 1auwA1 ILE 54 H -0.04 0.55 -0.08 -0.55 8.25 8.14 1auwA1 ILE 54 HA -0.02 0.11 0.59 -0.75 4.18 4.11 1auwA1 ILE 54 HB -0.05 -0.02 -0.01 -0.04 1.89 1.77 1auwA1 ILE 54 HG12 -0.04 0.10 -0.14 -0.04 1.49 1.37 1auwA1 ILE 54 HG13 -0.03 -0.06 -0.03 -0.04 1.21 1.05 1auwA1 ILE 54 HG23 -0.01 -0.03 -0.05 -0.04 0.93 0.80 1auwA1 ILE 54 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.77 1auwA1 LEU 55 H -0.03 0.23 -0.12 -0.55 8.37 7.90 1auwA1 LEU 55 HA -0.01 0.15 0.85 -0.75 4.35 4.58 1auwA1 LEU 55 HB2 -0.02 -0.02 -0.10 -0.04 1.64 1.46 1auwA1 LEU 55 HB3 -0.01 -0.06 -0.04 -0.04 1.64 1.49 1auwA1 LEU 55 HG -0.03 -0.03 -0.33 -0.04 1.64 1.21 1auwA1 LEU 55 HD13 -0.01 0.04 -0.08 -0.04 0.93 0.84 1auwA1 LEU 55 HD23 -0.01 0.04 -0.19 -0.04 0.89 0.69 1auwA1 THR 56 H -0.01 0.07 0.14 -0.55 8.28 7.93 1auwA1 THR 56 HA -0.01 0.26 0.63 -0.75 4.39 4.51 1auwA1 THR 56 HB -0.01 -0.01 0.14 -0.04 4.32 4.41 1auwA1 THR 56 HG23 -0.01 0.06 0.01 -0.04 1.22 1.24 1auwA1 LYS 57 H -0.01 0.24 0.16 -0.55 8.42 8.26 1auwA1 LYS 57 HA -0.01 0.13 0.37 -0.75 4.32 4.06 1auwA1 LYS 57 HB2 -0.01 0.09 0.16 -0.04 1.87 2.07 1auwA1 LYS 57 HB3 -0.00 -0.03 0.12 -0.04 1.79 1.84 1auwA1 LYS 57 HG2 -0.00 0.05 0.01 -0.04 1.46 1.48 1auwA1 LYS 57 HG3 -0.00 -0.02 -0.09 -0.04 1.46 1.31 1auwA1 LYS 57 HD2 -0.00 0.04 0.02 -0.04 1.69 1.70 1auwA1 LYS 57 HD3 -0.00 -0.05 0.08 -0.04 1.68 1.67 1auwA1 LYS 57 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 1auwA1 LYS 57 HE3 -0.00 0.03 0.02 -0.04 2.99 2.99 1auwA1 THR 58 H -0.00 0.09 -0.16 -0.55 8.28 7.65 1auwA1 THR 58 HA 0.00 0.11 0.35 -0.75 4.39 4.10 1auwA1 THR 58 HB -0.00 -0.06 0.04 -0.04 4.32 4.26 1auwA1 THR 58 HG23 0.00 0.03 -0.09 -0.04 1.22 1.11 1auwA1 GLU 59 H -0.00 0.02 -0.24 -0.55 8.60 7.83 1auwA1 GLU 59 HA 0.00 0.06 0.39 -0.75 4.29 3.99 1auwA1 GLU 59 HB2 -0.01 -0.04 0.20 -0.04 2.09 2.20 1auwA1 GLU 59 HB3 -0.00 0.07 0.02 -0.04 1.99 2.04 1auwA1 GLU 59 HG2 -0.01 0.04 0.07 -0.04 2.34 2.40 1auwA1 GLU 59 HG3 -0.00 -0.06 0.07 -0.04 2.34 2.31 1auwA1 LEU 60 H -0.00 0.59 -0.26 -0.55 8.37 8.15 1auwA1 LEU 60 HA 0.01 -0.00 0.29 -0.75 4.35 3.88 1auwA1 LEU 60 HB2 -0.01 0.01 0.00 -0.04 1.64 1.60 1auwA1 LEU 60 HB3 -0.00 0.20 0.18 -0.04 1.64 1.97 1auwA1 LEU 60 HG 0.01 -0.01 -0.24 -0.04 1.64 1.36 1auwA1 LEU 60 HD13 0.00 0.02 -0.17 -0.04 0.93 0.74 1auwA1 LEU 60 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 1auwA1 GLU 61 H 0.00 0.58 -0.06 -0.55 8.60 8.58 1auwA1 GLU 61 HA 0.01 -0.01 0.34 -0.75 4.29 3.87 1auwA1 GLU 61 HB2 0.00 0.10 0.17 -0.04 2.09 2.33 1auwA1 GLU 61 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 1auwA1 GLU 61 HG2 0.00 0.16 0.09 -0.04 2.34 2.55 1auwA1 GLU 61 HG3 0.00 -0.04 -0.00 -0.04 2.34 2.26 1auwA1 LYS 62 H 0.01 0.47 -0.25 -0.55 8.42 8.10 1auwA1 LYS 62 HA 0.01 0.02 0.41 -0.75 4.32 4.01 1auwA1 LYS 62 HB2 0.01 0.09 0.17 -0.04 1.87 2.09 1auwA1 LYS 62 HB3 0.01 -0.02 0.03 -0.04 1.79 1.77 1auwA1 LYS 62 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 1auwA1 LYS 62 HG3 0.00 0.21 0.04 -0.04 1.46 1.67 1auwA1 LYS 62 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.59 1auwA1 LYS 62 HD3 0.00 0.04 0.03 -0.04 1.68 1.71 1auwA1 LYS 62 HE2 0.00 -0.06 -0.07 -0.04 2.99 2.82 1auwA1 LYS 62 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1auwA1 ILE 63 H 0.02 0.63 -0.03 -0.55 8.25 8.31 1auwA1 ILE 63 HA 0.03 -0.01 0.35 -0.75 4.18 3.79 1auwA1 ILE 63 HB 0.02 0.10 0.14 -0.04 1.89 2.11 1auwA1 ILE 63 HG12 0.02 -0.08 -0.08 -0.04 1.49 1.31 1auwA1 ILE 63 HG13 0.01 0.20 0.04 -0.04 1.21 1.42 1auwA1 ILE 63 HG23 0.05 -0.02 -0.12 -0.04 0.93 0.80 1auwA1 ILE 63 HD13 0.01 0.00 -0.10 -0.04 0.88 0.76 1auwA1 LEU 64 H 0.02 0.76 -0.03 -0.55 8.37 8.57 1auwA1 LEU 64 HA 0.04 -0.01 0.36 -0.75 4.35 3.99 1auwA1 LEU 64 HB2 0.02 0.12 0.12 -0.04 1.64 1.86 1auwA1 LEU 64 HB3 0.02 -0.01 -0.01 -0.04 1.64 1.60 1auwA1 LEU 64 HG 0.03 -0.01 0.02 -0.04 1.64 1.63 1auwA1 LEU 64 HD13 0.03 0.03 0.01 -0.04 0.93 0.95 1auwA1 LEU 64 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.78 1auwA1 SER 65 H 0.02 0.60 -0.12 -0.55 8.46 8.41 1auwA1 SER 65 HA 0.03 -0.01 0.35 -0.75 4.49 4.10 1auwA1 SER 65 HB2 0.02 0.12 0.16 -0.04 3.95 4.21 1auwA1 SER 65 HB3 0.02 -0.06 0.06 -0.04 3.93 3.91 1auwA1 GLY 66 H 0.03 0.62 -0.16 -0.55 8.43 8.38 1auwA1 GLY 66 HA2 0.04 -0.00 0.38 -0.51 4.01 3.91 1auwA1 GLY 66 HA3 0.04 0.07 0.32 -0.51 4.01 3.92 1auwA1 LEU 67 H 0.05 0.69 -0.12 -0.55 8.37 8.44 1auwA1 LEU 67 HA 0.09 -0.06 0.45 -0.75 4.35 4.08 1auwA1 LEU 67 HB2 0.05 0.18 0.17 -0.04 1.64 2.01 1auwA1 LEU 67 HB3 0.07 -0.06 0.04 -0.04 1.64 1.65 1auwA1 LEU 67 HG 0.06 0.18 0.03 -0.04 1.64 1.87 1auwA1 LEU 67 HD13 0.06 -0.02 -0.19 -0.04 0.93 0.75 1auwA1 LEU 67 HD23 0.08 -0.03 -0.01 -0.04 0.89 0.89 1auwA1 GLU 68 H 0.05 0.57 -0.16 -0.55 8.60 8.51 1auwA1 GLU 68 HA 0.06 -0.01 0.42 -0.75 4.29 4.01 1auwA1 GLU 68 HB2 0.04 0.19 0.21 -0.04 2.09 2.49 1auwA1 GLU 68 HB3 0.04 -0.06 -0.01 -0.04 1.99 1.92 1auwA1 GLU 68 HG2 0.03 -0.04 0.02 -0.04 2.34 2.31 1auwA1 GLU 68 HG3 0.04 0.08 0.00 -0.04 2.34 2.42 1auwA1 LYS 69 H 0.05 0.53 -0.14 -0.55 8.42 8.31 1auwA1 LYS 69 HA 0.05 0.01 0.41 -0.75 4.32 4.04 1auwA1 LYS 69 HB2 0.04 0.12 0.16 -0.04 1.87 2.15 1auwA1 LYS 69 HB3 0.05 0.06 0.10 -0.04 1.79 1.95 1auwA1 LYS 69 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 1auwA1 LYS 69 HG3 0.01 0.02 0.00 -0.04 1.46 1.46 1auwA1 LYS 69 HD2 0.01 0.01 -0.17 -0.04 1.69 1.50 1auwA1 LYS 69 HD3 0.02 -0.10 -0.03 -0.04 1.68 1.53 1auwA1 LYS 69 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1auwA1 LYS 69 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 1auwA1 ILE 70 H 0.10 0.56 -0.08 -0.55 8.25 8.28 1auwA1 ILE 70 HA 0.15 -0.01 0.37 -0.75 4.18 3.94 1auwA1 ILE 70 HB 0.20 0.12 0.11 -0.04 1.89 2.28 1auwA1 ILE 70 HG12 0.16 -0.07 -0.04 -0.04 1.49 1.51 1auwA1 ILE 70 HG13 0.12 0.33 0.11 -0.04 1.21 1.72 1auwA1 ILE 70 HG23 0.45 -0.03 -0.05 -0.04 0.93 1.26 1auwA1 ILE 70 HD13 0.16 -0.03 -0.05 -0.04 0.88 0.92 1auwA1 SER 71 H 0.15 0.54 -0.28 -0.55 8.46 8.32 1auwA1 SER 71 HA 0.25 -0.07 0.35 -0.75 4.49 4.27 1auwA1 SER 71 HB2 0.10 0.03 0.12 -0.04 3.95 4.16 1auwA1 SER 71 HB3 0.09 0.27 0.21 -0.04 3.93 4.45 1auwA1 GLU 72 H 0.10 0.52 -0.23 -0.55 8.60 8.45 1auwA1 GLU 72 HA 0.08 -0.01 0.34 -0.75 4.29 3.95 1auwA1 GLU 72 HB2 0.05 0.06 0.14 -0.04 2.09 2.30 1auwA1 GLU 72 HB3 0.05 0.23 0.19 -0.04 1.99 2.42 1auwA1 GLU 72 HG2 0.04 -0.04 -0.15 -0.04 2.34 2.14 1auwA1 GLU 72 HG3 0.04 -0.02 0.02 -0.04 2.34 2.33 1auwA1 GLU 73 H 0.09 0.52 -0.14 -0.55 8.60 8.52 1auwA1 GLU 73 HA 0.01 0.01 0.32 -0.75 4.29 3.88 1auwA1 GLU 73 HB2 0.05 0.17 0.17 -0.04 2.09 2.44 1auwA1 GLU 73 HB3 -0.09 -0.10 -0.14 -0.04 1.99 1.61 1auwA1 GLU 73 HG2 -0.05 -0.02 -0.03 -0.04 2.34 2.20 1auwA1 GLU 73 HG3 0.01 0.23 0.00 -0.04 2.34 2.54 1auwA1 TRP 74 H 0.24 0.56 -0.11 -0.55 7.97 8.11 1auwA1 TRP 74 HA 0.08 -0.06 0.37 -0.75 4.62 4.25 1auwA1 TRP 74 HB2 -0.01 0.17 0.14 -0.04 3.23 3.49 1auwA1 TRP 74 HB3 -0.04 -0.03 0.01 -0.04 3.23 3.13 1auwA1 TRP 74 HD1 -0.08 0.13 -0.16 -0.04 7.22 7.07 1auwA1 TRP 74 HE1 -0.67 -0.05 -0.07 -0.04 10.20 9.38 1auwA1 TRP 74 HE3 -0.06 0.05 0.03 -0.04 7.59 7.57 1auwA1 TRP 74 HZ2 -1.08 -0.07 -0.07 -0.04 7.44 6.18 1auwA1 TRP 74 HZ3 -0.06 0.04 -0.03 -0.04 7.13 7.04 1auwA1 TRP 74 HH2 -0.21 -0.03 -0.07 -0.04 7.19 6.84 1auwA1 SER 75 H 0.22 0.57 -0.13 -0.55 8.46 8.58 1auwA1 SER 75 HA 0.12 -0.02 0.36 -0.75 4.49 4.19 1auwA1 SER 75 HB2 0.09 0.11 0.17 -0.04 3.95 4.27 1auwA1 SER 75 HB3 0.07 -0.05 0.02 -0.04 3.93 3.93 1auwA1 LYS 76 H 0.08 0.62 -0.13 -0.55 8.42 8.45 1auwA1 LYS 76 HA 0.04 0.06 0.58 -0.75 4.32 4.26 1auwA1 LYS 76 HB2 0.03 -0.02 0.09 -0.04 1.87 1.92 1auwA1 LYS 76 HB3 0.02 -0.05 0.08 -0.04 1.79 1.79 1auwA1 LYS 76 HG2 0.03 -0.04 0.00 -0.04 1.46 1.41 1auwA1 LYS 76 HG3 0.04 0.18 0.04 -0.04 1.46 1.68 1auwA1 LYS 76 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1auwA1 LYS 76 HD3 0.02 -0.04 -0.05 -0.04 1.68 1.57 1auwA1 LYS 76 HE2 0.03 0.02 -0.51 -0.04 2.99 2.48 1auwA1 LYS 76 HE3 0.00 -0.02 -0.08 -0.04 2.99 2.86 1auwA1 GLY 77 H 0.10 0.33 -0.33 -0.55 8.43 7.98 1auwA1 GLY 77 HA2 0.11 0.01 0.34 -0.51 4.01 3.97 1auwA1 GLY 77 HA3 0.06 0.09 0.60 -0.51 4.01 4.26 1auwA1 VAL 78 H 0.00 0.41 -0.03 -0.55 8.24 8.07 1auwA1 VAL 78 HA -0.04 0.26 0.83 -0.75 4.13 4.42 1auwA1 VAL 78 HB -0.07 -0.05 0.12 -0.04 2.12 2.08 1auwA1 VAL 78 HG13 -0.01 0.03 -0.21 -0.04 0.97 0.74 1auwA1 VAL 78 HG23 -0.05 -0.00 -0.06 -0.04 0.95 0.81 1auwA1 PHE 79 H -0.10 0.14 -0.33 -0.55 8.34 7.50 1auwA1 PHE 79 HA -0.43 0.04 0.46 -0.75 4.62 3.93 1auwA1 PHE 79 HB2 -1.27 -0.03 -0.17 -0.04 3.15 1.64 1auwA1 PHE 79 HB3 -1.42 0.02 -0.04 -0.04 3.06 1.57 1auwA1 PHE 79 HD2 -0.82 -0.01 -0.31 -0.04 7.28 6.10 1auwA1 PHE 79 HE2 -0.07 -0.06 -0.10 -0.04 7.38 7.12 1auwA1 PHE 79 HZ 0.04 0.03 -0.19 -0.04 7.32 7.17 1auwA1 VAL 80 H -0.83 0.14 0.14 -0.55 8.24 7.14 1auwA1 VAL 80 HA -0.18 0.15 0.62 -0.75 4.13 3.96 1auwA1 VAL 80 HB -0.36 -0.05 0.13 -0.04 2.12 1.80 1auwA1 VAL 80 HG13 -0.13 -0.01 -0.19 -0.04 0.97 0.60 1auwA1 VAL 80 HG23 -0.20 0.05 -0.02 -0.04 0.95 0.74 1auwA1 VAL 81 H -0.02 0.26 0.08 -0.55 8.24 8.01 1auwA1 VAL 81 HA 0.17 0.05 0.76 -0.75 4.13 4.36 1auwA1 VAL 81 HB 0.10 0.04 0.12 -0.04 2.12 2.33 1auwA1 VAL 81 HG13 0.12 -0.01 -0.16 -0.04 0.97 0.87 1auwA1 VAL 81 HG23 0.32 0.02 -0.12 -0.04 0.95 1.12 1auwA1 LYS 82 H 0.02 0.18 0.12 -0.55 8.42 8.18 1auwA1 LYS 82 HA -0.01 0.12 0.50 -0.75 4.32 4.18 1auwA1 LYS 82 HB2 0.01 0.03 0.13 -0.04 1.87 1.99 1auwA1 LYS 82 HB3 0.01 -0.18 -0.03 -0.04 1.79 1.54 1auwA1 LYS 82 HG2 -0.02 0.02 0.01 -0.04 1.46 1.42 1auwA1 LYS 82 HG3 -0.03 0.02 0.04 -0.04 1.46 1.45 1auwA1 LYS 82 HD2 -0.08 -0.00 -0.17 -0.04 1.69 1.39 1auwA1 LYS 82 HD3 -0.09 0.05 -0.00 -0.04 1.68 1.59 1auwA1 LYS 82 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.86 1auwA1 LYS 82 HE3 -0.06 0.01 -0.04 -0.04 2.99 2.86 1auwA1 GLN 83 H 0.01 0.17 0.14 -0.55 8.47 8.24 1auwA1 GLN 83 HA 0.02 0.16 0.27 -0.75 4.36 4.06 1auwA1 GLN 83 HB2 0.01 -0.03 0.06 -0.04 2.15 2.14 1auwA1 GLN 83 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 1auwA1 GLN 83 HG2 0.01 0.06 0.03 -0.04 2.40 2.46 1auwA1 GLN 83 HG3 0.00 -0.02 0.09 -0.04 2.39 2.42 1auwA1 GLN 83 HE21 0.01 0.00 0.00 -0.04 6.97 6.94 1auwA1 GLN 83 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 1auwA1 SER 84 H 0.02 -0.02 -0.55 -0.55 8.46 7.36 1auwA1 SER 84 HA 0.01 0.16 0.50 -0.75 4.49 4.41 1auwA1 SER 84 HB2 0.02 0.01 0.03 -0.04 3.95 3.96 1auwA1 SER 84 HB3 0.01 0.01 -0.00 -0.04 3.93 3.91 1auwA1 ASP 85 H 0.04 0.51 -0.30 -0.55 8.40 8.10 1auwA1 ASP 85 HA 0.04 -0.07 0.46 -0.75 4.63 4.32 1auwA1 ASP 85 HB2 0.08 0.15 0.08 -0.04 2.71 2.98 1auwA1 ASP 85 HB3 0.10 -0.08 -0.01 -0.04 2.70 2.67 1auwA1 GLU 86 H 0.01 0.13 0.25 -0.55 8.60 8.45 1auwA1 GLU 86 HA -0.00 0.22 0.64 -0.75 4.29 4.40 1auwA1 GLU 86 HB2 -0.01 0.08 0.09 -0.04 2.09 2.21 1auwA1 GLU 86 HB3 0.00 0.13 0.08 -0.04 1.99 2.15 1auwA1 GLU 86 HG2 -0.01 -0.18 0.04 -0.04 2.34 2.15 1auwA1 GLU 86 HG3 -0.01 0.06 0.01 -0.04 2.34 2.36 1auwA1 ASP 87 H -0.00 0.14 0.07 -0.55 8.40 8.06 1auwA1 ASP 87 HA -0.08 0.10 0.59 -0.75 4.63 4.48 1auwA1 ASP 87 HB2 -0.07 -0.07 0.12 -0.04 2.71 2.66 1auwA1 ASP 87 HB3 -0.06 0.22 -0.03 -0.04 2.70 2.79 1auwA1 ILE 88 H -0.09 0.23 0.04 -0.55 8.25 7.88 1auwA1 ILE 88 HA -0.03 0.13 0.33 -0.75 4.18 3.86 1auwA1 ILE 88 HB -0.19 0.08 -0.12 -0.04 1.89 1.62 1auwA1 ILE 88 HG12 -0.39 0.04 -0.29 -0.04 1.49 0.80 1auwA1 ILE 88 HG13 -0.23 -0.02 -0.22 -0.04 1.21 0.70 1auwA1 ILE 88 HG23 -0.11 0.01 -0.03 -0.04 0.93 0.76 1auwA1 ILE 88 HD13 -0.61 -0.00 0.04 -0.04 0.88 0.27 1auwA1 ASN 89 H -0.05 0.09 -0.15 -0.55 8.53 7.87 1auwA1 ASN 89 HA -0.04 0.14 0.31 -0.75 4.76 4.41 1auwA1 ASN 89 HB2 -0.05 -0.03 0.01 -0.04 2.88 2.76 1auwA1 ASN 89 HB3 -0.06 0.07 -0.02 -0.04 2.79 2.74 1auwA1 ASN 89 HD21 -0.05 0.06 -0.06 -0.04 7.03 6.95 1auwA1 ASN 89 HD22 -0.05 0.05 -0.02 -0.04 7.74 7.68 1auwA1 THR 90 H -0.01 0.05 -0.29 -0.55 8.28 7.48 1auwA1 THR 90 HA -0.02 0.13 0.48 -0.75 4.39 4.22 1auwA1 THR 90 HB 0.02 -0.07 0.15 -0.04 4.32 4.38 1auwA1 THR 90 HG23 0.01 0.04 -0.01 -0.04 1.22 1.22 1auwA1 ALA 91 H 0.06 0.40 -0.12 -0.55 8.40 8.19 1auwA1 ALA 91 HA 0.19 0.00 0.34 -0.75 4.34 4.12 1auwA1 ALA 91 HB3 0.25 0.05 0.09 -0.04 1.41 1.77 1auwA1 ASN 92 H 0.11 0.55 -0.11 -0.55 8.53 8.53 1auwA1 ASN 92 HA 0.31 0.04 0.36 -0.75 4.76 4.71 1auwA1 ASN 92 HB2 0.07 0.06 0.05 -0.04 2.88 3.01 1auwA1 ASN 92 HB3 0.13 0.00 -0.02 -0.04 2.79 2.86 1auwA1 ASN 92 HD21 -0.22 -0.00 0.02 -0.04 7.03 6.78 1auwA1 ASN 92 HD22 -0.05 -0.05 -0.06 -0.04 7.74 7.54 1auwA1 GLU 93 H 0.08 0.30 -0.39 -0.55 8.60 8.04 1auwA1 GLU 93 HA 0.12 0.04 0.38 -0.75 4.29 4.08 1auwA1 GLU 93 HB2 0.01 0.09 0.18 -0.04 2.09 2.32 1auwA1 GLU 93 HB3 0.06 -0.03 -0.04 -0.04 1.99 1.94 1auwA1 GLU 93 HG2 0.03 -0.01 -0.02 -0.04 2.34 2.30 1auwA1 GLU 93 HG3 -0.03 0.14 0.05 -0.04 2.34 2.47 1auwA1 ARG 94 H 0.10 0.55 -0.13 -0.55 8.46 8.43 1auwA1 ARG 94 HA 0.07 -0.00 0.36 -0.75 4.34 4.01 1auwA1 ARG 94 HB2 0.07 0.02 0.10 -0.04 1.90 2.05 1auwA1 ARG 94 HB3 0.11 0.15 0.20 -0.04 1.80 2.22 1auwA1 ARG 94 HG2 0.03 -0.00 -0.08 -0.04 1.67 1.57 1auwA1 ARG 94 HG3 0.03 -0.03 -0.00 -0.04 1.67 1.63 1auwA1 ARG 94 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.12 1auwA1 ARG 94 HD3 0.06 -0.05 0.01 -0.04 3.22 3.19 1auwA1 ARG 95 H 0.17 0.48 -0.08 -0.55 8.46 8.47 1auwA1 ARG 95 HA 0.01 0.02 0.31 -0.75 4.34 3.93 1auwA1 ARG 95 HB2 0.33 0.09 0.14 -0.04 1.90 2.41 1auwA1 ARG 95 HB3 0.20 0.04 0.00 -0.04 1.80 2.00 1auwA1 ARG 95 HG2 -0.30 0.01 0.04 -0.04 1.67 1.37 1auwA1 ARG 95 HG3 -0.03 -0.02 0.00 -0.04 1.67 1.59 1auwA1 ARG 95 HD2 -0.00 0.01 -0.09 -0.04 3.22 3.10 1auwA1 ARG 95 HD3 -0.06 -0.04 0.05 -0.04 3.22 3.13 1auwA1 LEU 96 H 0.12 0.59 -0.13 -0.55 8.37 8.41 1auwA1 LEU 96 HA 0.07 0.02 0.31 -0.75 4.35 4.00 1auwA1 LEU 96 HB2 0.11 0.18 0.15 -0.04 1.64 2.04 1auwA1 LEU 96 HB3 0.09 0.01 0.02 -0.04 1.64 1.71 1auwA1 LEU 96 HG 0.09 0.01 -0.05 -0.04 1.64 1.65 1auwA1 LEU 96 HD13 0.07 -0.02 -0.02 -0.04 0.93 0.93 1auwA1 LEU 96 HD23 0.06 0.00 -0.00 -0.04 0.89 0.91 1auwA1 LYS 97 H 0.07 0.57 -0.20 -0.55 8.42 8.31 1auwA1 LYS 97 HA 0.03 0.05 0.36 -0.75 4.32 4.00 1auwA1 LYS 97 HB2 0.07 0.03 0.08 -0.04 1.87 2.01 1auwA1 LYS 97 HB3 0.04 0.16 0.14 -0.04 1.79 2.09 1auwA1 LYS 97 HG2 0.02 -0.05 -0.16 -0.04 1.46 1.23 1auwA1 LYS 97 HG3 0.02 -0.05 -0.11 -0.04 1.46 1.28 1auwA1 LYS 97 HD2 0.03 -0.05 -0.06 -0.04 1.69 1.56 1auwA1 LYS 97 HD3 0.05 0.00 -0.05 -0.04 1.68 1.65 1auwA1 LYS 97 HE2 0.02 -0.02 -0.10 -0.04 2.99 2.85 1auwA1 LYS 97 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 1auwA1 GLU 98 H 0.03 0.54 -0.14 -0.55 8.60 8.49 1auwA1 GLU 98 HA 0.00 -0.03 0.37 -0.75 4.29 3.87 1auwA1 GLU 98 HB2 -0.01 0.13 0.12 -0.04 2.09 2.29 1auwA1 GLU 98 HB3 -0.03 -0.05 0.08 -0.04 1.99 1.94 1auwA1 GLU 98 HG2 -0.01 -0.06 0.01 -0.04 2.34 2.24 1auwA1 GLU 98 HG3 0.01 0.24 0.01 -0.04 2.34 2.56 1auwA1 LEU 99 H 0.02 0.36 -0.46 -0.55 8.37 7.75 1auwA1 LEU 99 HA -0.00 0.16 0.97 -0.75 4.35 4.72 1auwA1 LEU 99 HB2 0.03 0.08 0.13 -0.04 1.64 1.84 1auwA1 LEU 99 HB3 0.02 -0.06 0.01 -0.04 1.64 1.57 1auwA1 LEU 99 HG 0.00 -0.03 0.03 -0.04 1.64 1.60 1auwA1 LEU 99 HD13 -0.02 0.03 -0.13 -0.04 0.93 0.76 1auwA1 LEU 99 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 1auwA1 ILE 100 H 0.02 0.53 0.17 -0.55 8.25 8.42 1auwA1 ILE 100 HA 0.01 0.25 1.07 -0.75 4.18 4.76 1auwA1 ILE 100 HB 0.01 -0.10 0.12 -0.04 1.89 1.88 1auwA1 ILE 100 HG12 0.03 0.19 0.00 -0.04 1.49 1.67 1auwA1 ILE 100 HG13 0.01 -0.01 -0.24 -0.04 1.21 0.94 1auwA1 ILE 100 HG23 0.02 0.02 -0.17 -0.04 0.93 0.76 1auwA1 ILE 100 HD13 0.02 -0.02 -0.20 -0.04 0.88 0.64 1auwA1 GLY 101 H 0.01 0.55 0.13 -0.55 8.43 8.57 1auwA1 GLY 101 HA2 0.00 0.11 0.38 -0.51 4.01 4.00 1auwA1 GLY 101 HA3 0.00 0.05 0.53 -0.51 4.01 4.08 1auwA1 ASP 102 H -0.00 0.18 0.19 -0.55 8.40 8.22 1auwA1 ASP 102 HA -0.01 0.06 0.34 -0.75 4.63 4.27 1auwA1 ASP 102 HB2 -0.00 0.04 0.16 -0.04 2.71 2.87 1auwA1 ASP 102 HB3 -0.01 0.03 0.11 -0.04 2.70 2.79 1auwA1 ILE 103 H -0.01 0.23 -0.31 -0.55 8.25 7.62 1auwA1 ILE 103 HA -0.02 0.05 0.33 -0.75 4.18 3.79 1auwA1 ILE 103 HB -0.01 -0.04 0.12 -0.04 1.89 1.92 1auwA1 ILE 103 HG12 -0.00 0.23 -0.03 -0.04 1.49 1.65 1auwA1 ILE 103 HG13 -0.00 0.02 -0.35 -0.04 1.21 0.84 1auwA1 ILE 103 HG23 -0.01 0.00 0.04 -0.04 0.93 0.93 1auwA1 ILE 103 HD13 0.00 -0.02 0.00 -0.04 0.88 0.83 1auwA1 ALA 104 H -0.01 0.53 -0.45 -0.55 8.40 7.91 1auwA1 ALA 104 HA -0.01 0.05 0.36 -0.75 4.34 3.99 1auwA1 ALA 104 HB3 0.03 0.03 -0.10 -0.04 1.41 1.33 1auwA1 GLY 105 H -0.10 0.56 -0.23 -0.55 8.43 8.11 1auwA1 GLY 105 HA2 -0.74 0.04 0.40 -0.51 4.01 3.20 1auwA1 GLY 105 HA3 -0.20 0.09 0.30 -0.51 4.01 3.69 1auwA1 LYS 106 H -0.11 0.34 -0.32 -0.55 8.42 7.78 1auwA1 LYS 106 HA -0.06 0.03 0.31 -0.75 4.32 3.85 1auwA1 LYS 106 HB2 -0.03 0.15 0.06 -0.04 1.87 2.01 1auwA1 LYS 106 HB3 -0.02 0.03 0.05 -0.04 1.79 1.80 1auwA1 LYS 106 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.39 1auwA1 LYS 106 HG3 -0.04 -0.02 0.09 -0.04 1.46 1.45 1auwA1 LYS 106 HD2 -0.02 -0.05 0.04 -0.04 1.69 1.62 1auwA1 LYS 106 HD3 -0.02 -0.03 0.08 -0.04 1.68 1.67 1auwA1 LYS 106 HE2 -0.01 0.10 0.07 -0.04 2.99 3.10 1auwA1 LYS 106 HE3 -0.01 -0.04 0.06 -0.04 2.99 2.96 1auwA1 LEU 107 H -0.13 0.34 -0.64 -0.55 8.37 7.39 1auwA1 LEU 107 HA 0.11 0.05 0.30 -0.75 4.35 4.05 1auwA1 LEU 107 HB2 0.04 0.01 0.08 -0.04 1.64 1.73 1auwA1 LEU 107 HB3 0.14 0.07 0.03 -0.04 1.64 1.84 1auwA1 LEU 107 HG 0.11 -0.01 -0.02 -0.04 1.64 1.68 1auwA1 LEU 107 HD13 0.16 -0.02 -0.09 -0.04 0.93 0.94 1auwA1 LEU 107 HD23 0.16 0.03 0.01 -0.04 0.89 1.05 1auwA1 HIS 108 H -0.19 0.48 -0.33 -0.55 8.41 7.82 1auwA1 HIS 108 HA 0.00 0.03 0.37 -0.75 4.63 4.28 1auwA1 HIS 108 HB2 0.02 0.07 -0.02 -0.04 3.26 3.29 1auwA1 HIS 108 HB3 -0.00 -0.09 0.06 -0.04 3.20 3.12 1auwA1 HIS 108 HD2 0.01 -0.03 0.02 -0.04 6.97 6.92 1auwA1 HIS 108 HE1 0.03 0.00 -0.06 -0.04 7.75 7.67 1auwA1 THR 109 H 0.11 0.39 -0.42 -0.55 8.28 7.81 1auwA1 THR 109 HA 0.08 -0.06 0.39 -0.75 4.39 4.04 1auwA1 THR 109 HB 0.09 0.05 0.10 -0.04 4.32 4.52 1auwA1 THR 109 HG23 0.04 -0.02 -0.11 -0.04 1.22 1.09 1auwA1 GLY 110 H 0.07 0.12 0.24 -0.55 8.43 8.31 1auwA1 GLY 110 HA2 0.06 -0.03 0.38 -0.51 4.01 3.91 1auwA1 GLY 110 HA3 0.12 0.03 0.47 -0.51 4.01 4.12 1auwA1 ARG 111 H 0.04 0.59 -0.26 -0.55 8.46 8.28 1auwA1 ARG 111 HA -0.15 0.03 0.82 -0.75 4.34 4.29 1auwA1 ARG 111 HB2 -0.39 0.19 -0.15 -0.04 1.90 1.50 1auwA1 ARG 111 HB3 -0.18 0.00 -0.07 -0.04 1.80 1.52 1auwA1 ARG 111 HG2 -0.30 -0.09 0.05 -0.04 1.67 1.28 1auwA1 ARG 111 HG3 -0.64 -0.06 0.03 -0.04 1.67 0.95 1auwA1 ARG 111 HD2 -0.47 -0.07 -0.07 -0.04 3.22 2.57 1auwA1 ARG 111 HD3 -1.44 0.10 -0.06 -0.04 3.22 1.78 1auwA1 SER 112 H -0.15 0.20 0.19 -0.55 8.46 8.16 1auwA1 SER 112 HA -0.09 0.25 0.72 -0.75 4.49 4.61 1auwA1 SER 112 HB2 -0.07 0.15 -0.19 -0.04 3.95 3.79 1auwA1 SER 112 HB3 -0.09 -0.03 -0.31 -0.04 3.93 3.46 1auwA1 ARG 113 H -0.13 0.27 0.16 -0.55 8.46 8.21 1auwA1 ARG 113 HA -0.11 0.07 0.52 -0.75 4.34 4.07 1auwA1 ARG 113 HB2 -0.15 0.05 0.12 -0.04 1.90 1.88 1auwA1 ARG 113 HB3 -0.11 0.04 0.06 -0.04 1.80 1.75 1auwA1 ARG 113 HG2 -0.10 0.02 0.04 -0.04 1.67 1.59 1auwA1 ARG 113 HG3 -0.08 0.07 0.03 -0.04 1.67 1.65 1auwA1 ARG 113 HD2 -0.07 -0.02 0.03 -0.04 3.22 3.11 1auwA1 ARG 113 HD3 -0.09 -0.00 -0.01 -0.04 3.22 3.07 1auwA1 ASN 114 H -0.20 0.03 -0.23 -0.55 8.53 7.59 1auwA1 ASN 114 HA -0.30 0.12 0.36 -0.75 4.76 4.19 1auwA1 ASN 114 HB2 -0.15 0.01 0.09 -0.04 2.88 2.78 1auwA1 ASN 114 HB3 -0.16 0.17 0.03 -0.04 2.79 2.79 1auwA1 ASN 114 HD21 -0.29 -0.04 0.08 -0.04 7.03 6.74 1auwA1 ASN 114 HD22 -0.15 0.50 0.24 -0.04 7.74 8.29 1auwA1 ASP 115 H -0.10 0.06 -0.18 -0.55 8.40 7.63 1auwA1 ASP 115 HA -0.04 0.30 0.76 -0.75 4.63 4.89 1auwA1 ASP 115 HB2 -0.06 0.04 0.03 -0.04 2.71 2.67 1auwA1 ASP 115 HB3 -0.05 0.18 0.01 -0.04 2.70 2.80 1auwA1 GLN 116 H -0.10 0.25 -0.28 -0.55 8.47 7.80 1auwA1 GLN 116 HA -0.08 0.06 0.48 -0.75 4.36 4.08 1auwA1 GLN 116 HB2 -0.09 0.01 0.27 -0.04 2.15 2.30 1auwA1 GLN 116 HB3 -0.07 -0.03 -0.01 -0.04 2.02 1.87 1auwA1 GLN 116 HG2 -0.11 0.01 0.02 -0.04 2.40 2.28 1auwA1 GLN 116 HG3 -0.15 0.01 0.03 -0.04 2.39 2.24 1auwA1 GLN 116 HE21 -0.09 0.02 -0.07 -0.04 6.97 6.80 1auwA1 GLN 116 HE22 -0.07 0.01 -0.03 -0.04 7.69 7.56 1auwA1 VAL 117 H -0.05 0.66 0.02 -0.55 8.24 8.33 1auwA1 VAL 117 HA -0.00 -0.03 0.39 -0.75 4.13 3.73 1auwA1 VAL 117 HB 0.04 -0.02 0.04 -0.04 2.12 2.14 1auwA1 VAL 117 HG13 -0.02 0.02 0.10 -0.04 0.97 1.02 1auwA1 VAL 117 HG23 0.04 0.08 0.05 -0.04 0.95 1.08 1auwA1 VAL 118 H 0.02 0.24 -0.34 -0.55 8.24 7.61 1auwA1 VAL 118 HA 0.13 0.07 0.63 -0.75 4.13 4.21 1auwA1 VAL 118 HB -0.03 0.01 -0.03 -0.04 2.12 2.02 1auwA1 VAL 118 HG13 0.22 0.05 0.11 -0.04 0.97 1.31 1auwA1 VAL 118 HG23 0.02 0.06 0.11 -0.04 0.95 1.09 1auwA1 THR 119 H -0.03 0.34 -0.17 -0.55 8.28 7.87 1auwA1 THR 119 HA -0.04 0.10 0.53 -0.75 4.39 4.23 1auwA1 THR 119 HB -0.01 0.07 0.21 -0.04 4.32 4.55 1auwA1 THR 119 HG23 0.06 -0.01 0.01 -0.04 1.22 1.24 1auwA1 ASP 120 H 0.01 0.53 -0.11 -0.55 8.40 8.29 1auwA1 ASP 120 HA 0.05 0.01 0.30 -0.75 4.63 4.23 1auwA1 ASP 120 HB2 0.02 0.13 0.17 -0.04 2.71 2.99 1auwA1 ASP 120 HB3 0.02 -0.06 -0.00 -0.04 2.70 2.62 1auwA1 LEU 121 H 0.08 0.47 -0.11 -0.55 8.37 8.27 1auwA1 LEU 121 HA 0.17 -0.03 0.41 -0.75 4.35 4.15 1auwA1 LEU 121 HB2 0.17 0.19 0.22 -0.04 1.64 2.18 1auwA1 LEU 121 HB3 0.37 0.06 -0.04 -0.04 1.64 1.99 1auwA1 LEU 121 HG 0.01 -0.04 0.05 -0.04 1.64 1.61 1auwA1 LEU 121 HD13 0.13 0.00 -0.05 -0.04 0.93 0.97 1auwA1 LEU 121 HD23 0.06 -0.01 0.03 -0.04 0.89 0.92 1auwA1 LYS 122 H -0.01 0.57 -0.15 -0.55 8.42 8.28 1auwA1 LYS 122 HA -0.07 -0.02 0.50 -0.75 4.32 3.98 1auwA1 LYS 122 HB2 0.02 0.04 0.24 -0.04 1.87 2.13 1auwA1 LYS 122 HB3 0.11 0.12 0.08 -0.04 1.79 2.06 1auwA1 LYS 122 HG2 -0.84 -0.12 0.13 -0.04 1.46 0.59 1auwA1 LYS 122 HG3 -0.72 0.07 0.15 -0.04 1.46 0.92 1auwA1 LYS 122 HD2 -0.31 -0.09 0.07 -0.04 1.69 1.31 1auwA1 LYS 122 HD3 -0.17 0.21 0.16 -0.04 1.68 1.84 1auwA1 LYS 122 HE2 -0.50 -0.02 0.13 -0.04 2.99 2.55 1auwA1 LYS 122 HE3 -0.91 -0.10 0.06 -0.04 2.99 2.01 1auwA1 LEU 123 H 0.12 0.59 -0.10 -0.55 8.37 8.43 1auwA1 LEU 123 HA -0.08 0.09 0.40 -0.75 4.35 4.00 1auwA1 LEU 123 HB2 0.10 0.27 0.22 -0.04 1.64 2.19 1auwA1 LEU 123 HB3 0.05 -0.09 0.05 -0.04 1.64 1.61 1auwA1 LEU 123 HG -0.04 -0.02 0.03 -0.04 1.64 1.57 1auwA1 LEU 123 HD13 -0.10 0.03 0.01 -0.04 0.93 0.83 1auwA1 LEU 123 HD23 0.08 -0.03 -0.01 -0.04 0.89 0.89 1auwA1 PHE 124 H 0.21 0.56 -0.04 -0.55 8.34 8.52 1auwA1 PHE 124 HA -0.02 0.01 0.43 -0.75 4.62 4.29 1auwA1 PHE 124 HB2 0.04 -0.04 0.12 -0.04 3.15 3.22 1auwA1 PHE 124 HB3 0.09 0.07 0.19 -0.04 3.06 3.37 1auwA1 PHE 124 HD2 0.03 0.05 -0.07 -0.04 7.28 7.24 1auwA1 PHE 124 HE2 0.01 0.02 -0.08 -0.04 7.38 7.29 1auwA1 PHE 124 HZ -0.07 0.03 -0.04 -0.04 7.32 7.20 1auwA1 MET 125 H 0.20 0.72 -0.06 -0.55 8.47 8.78 1auwA1 MET 125 HA -0.19 -0.06 0.46 -0.75 4.52 3.98 1auwA1 MET 125 HB2 0.07 0.17 0.20 -0.04 2.15 2.55 1auwA1 MET 125 HB3 -0.07 -0.03 -0.03 -0.04 2.03 1.86 1auwA1 MET 125 HG2 -0.16 -0.07 0.03 -0.04 2.63 2.39 1auwA1 MET 125 HG3 0.26 0.00 0.07 -0.04 2.56 2.85 1auwA1 MET 125 HE3 -0.16 0.04 -0.01 -0.04 2.10 1.93 1auwA1 LYS 126 H -0.07 0.71 -0.16 -0.55 8.42 8.35 1auwA1 LYS 126 HA -0.10 -0.01 0.43 -0.75 4.32 3.89 1auwA1 LYS 126 HB2 -0.11 0.07 0.07 -0.04 1.87 1.87 1auwA1 LYS 126 HB3 -0.16 0.09 0.14 -0.04 1.79 1.82 1auwA1 LYS 126 HG2 -0.15 -0.03 -0.07 -0.04 1.46 1.18 1auwA1 LYS 126 HG3 -0.13 -0.03 0.05 -0.04 1.46 1.31 1auwA1 LYS 126 HD2 -0.37 -0.06 -0.06 -0.04 1.69 1.15 1auwA1 LYS 126 HD3 -0.39 0.00 -0.03 -0.04 1.68 1.23 1auwA1 LYS 126 HE2 -0.19 -0.06 0.00 -0.04 2.99 2.70 1auwA1 LYS 126 HE3 -0.20 -0.05 0.05 -0.04 2.99 2.74 1auwA1 ASN 127 H -0.17 0.39 -0.32 -0.55 8.53 7.89 1auwA1 ASN 127 HA -0.13 0.08 0.53 -0.75 4.76 4.48 1auwA1 ASN 127 HB2 -0.27 0.10 0.25 -0.04 2.88 2.92 1auwA1 ASN 127 HB3 -0.15 -0.08 0.06 -0.04 2.79 2.58 1auwA1 ASN 127 HD21 -0.06 -0.07 -0.06 -0.04 7.03 6.80 1auwA1 ASN 127 HD22 -0.08 -0.10 0.02 -0.04 7.74 7.54 1auwA1 SER 128 H -0.41 0.66 0.15 -0.55 8.46 8.31 1auwA1 SER 128 HA -0.20 -0.01 0.41 -0.75 4.49 3.93 1auwA1 SER 128 HB2 -0.34 0.06 0.14 -0.04 3.95 3.77 1auwA1 SER 128 HB3 -0.19 -0.06 0.05 -0.04 3.93 3.69 1auwA1 LEU 129 H -0.15 0.66 -0.25 -0.55 8.37 8.09 1auwA1 LEU 129 HA 0.03 -0.05 0.45 -0.75 4.35 4.03 1auwA1 LEU 129 HB2 -0.09 0.25 0.14 -0.04 1.64 1.90 1auwA1 LEU 129 HB3 -0.06 -0.00 -0.03 -0.04 1.64 1.51 1auwA1 LEU 129 HG 0.04 -0.07 0.05 -0.04 1.64 1.62 1auwA1 LEU 129 HD13 -0.19 0.03 0.00 -0.04 0.93 0.72 1auwA1 LEU 129 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.78 1auwA1 SER 130 H -0.09 0.45 -0.33 -0.55 8.46 7.95 1auwA1 SER 130 HA -0.05 0.06 0.52 -0.75 4.49 4.26 1auwA1 SER 130 HB2 -0.08 0.18 0.24 -0.04 3.95 4.24 1auwA1 SER 130 HB3 -0.06 -0.06 0.09 -0.04 3.93 3.85 1auwA1 ILE 131 H -0.05 0.35 -0.12 -0.55 8.25 7.88 1auwA1 ILE 131 HA -0.09 0.04 0.40 -0.75 4.18 3.78 1auwA1 ILE 131 HB 0.01 0.15 0.19 -0.04 1.89 2.19 1auwA1 ILE 131 HG12 -0.04 -0.02 0.03 -0.04 1.49 1.42 1auwA1 ILE 131 HG13 -0.06 0.08 0.07 -0.04 1.21 1.26 1auwA1 ILE 131 HG23 0.14 -0.02 -0.06 -0.04 0.93 0.95 1auwA1 ILE 131 HD13 -0.04 -0.02 -0.01 -0.04 0.88 0.77 1auwA1 ILE 132 H 0.05 0.51 -0.06 -0.55 8.25 8.20 1auwA1 ILE 132 HA 0.21 0.02 0.43 -0.75 4.18 4.09 1auwA1 ILE 132 HB 0.16 0.08 0.13 -0.04 1.89 2.22 1auwA1 ILE 132 HG12 0.18 -0.05 -0.02 -0.04 1.49 1.56 1auwA1 ILE 132 HG13 0.13 0.19 0.08 -0.04 1.21 1.56 1auwA1 ILE 132 HG23 0.28 -0.01 -0.13 -0.04 0.93 1.03 1auwA1 ILE 132 HD13 0.32 -0.02 -0.05 -0.04 0.88 1.09 1auwA1 SER 133 H 0.03 0.56 -0.23 -0.55 8.46 8.27 1auwA1 SER 133 HA 0.04 -0.03 0.42 -0.75 4.49 4.17 1auwA1 SER 133 HB2 -0.02 0.08 0.18 -0.04 3.95 4.15 1auwA1 SER 133 HB3 -0.03 0.17 0.23 -0.04 3.93 4.27 1auwA1 THR 134 H -0.06 0.48 -0.19 -0.55 8.28 7.96 1auwA1 THR 134 HA -0.06 0.02 0.36 -0.75 4.39 3.95 1auwA1 THR 134 HB -0.31 0.15 0.20 -0.04 4.32 4.31 1auwA1 THR 134 HG23 -0.17 -0.03 -0.06 -0.04 1.22 0.93 1auwA1 HIS 135 H -0.12 0.48 -0.14 -0.55 8.41 8.08 1auwA1 HIS 135 HA 0.02 0.00 0.36 -0.75 4.63 4.26 1auwA1 HIS 135 HB2 0.04 0.09 0.14 -0.04 3.26 3.49 1auwA1 HIS 135 HB3 0.03 -0.09 -0.01 -0.04 3.20 3.08 1auwA1 HIS 135 HD2 0.02 -0.04 -0.00 -0.04 6.97 6.90 1auwA1 HIS 135 HE1 0.01 -0.05 0.01 -0.04 7.75 7.67 1auwA1 LEU 136 H 0.10 0.62 -0.21 -0.55 8.37 8.34 1auwA1 LEU 136 HA 0.08 -0.02 0.47 -0.75 4.35 4.12 1auwA1 LEU 136 HB2 0.13 0.21 0.16 -0.04 1.64 2.09 1auwA1 LEU 136 HB3 0.08 0.07 0.15 -0.04 1.64 1.89 1auwA1 LEU 136 HG 0.12 -0.04 0.02 -0.04 1.64 1.71 1auwA1 LEU 136 HD13 0.18 -0.01 -0.07 -0.04 0.93 0.98 1auwA1 LEU 136 HD23 0.06 -0.02 -0.00 -0.04 0.89 0.89 1auwA1 LEU 137 H 0.03 0.77 0.05 -0.55 8.37 8.67 1auwA1 LEU 137 HA 0.02 -0.05 0.39 -0.75 4.35 3.95 1auwA1 LEU 137 HB2 -0.01 0.15 0.16 -0.04 1.64 1.91 1auwA1 LEU 137 HB3 -0.00 -0.07 0.02 -0.04 1.64 1.55 1auwA1 LEU 137 HG 0.01 0.09 0.10 -0.04 1.64 1.80 1auwA1 LEU 137 HD13 -0.01 0.03 -0.08 -0.04 0.93 0.83 1auwA1 LEU 137 HD23 0.00 -0.03 0.04 -0.04 0.89 0.86 1auwA1 GLN 138 H 0.02 0.51 -0.31 -0.55 8.47 8.14 1auwA1 GLN 138 HA 0.01 -0.01 0.39 -0.75 4.36 4.00 1auwA1 GLN 138 HB2 0.02 0.06 0.09 -0.04 2.15 2.28 1auwA1 GLN 138 HB3 0.07 0.14 0.11 -0.04 2.02 2.30 1auwA1 GLN 138 HG2 0.06 -0.01 -0.01 -0.04 2.40 2.40 1auwA1 GLN 138 HG3 0.04 -0.03 -0.10 -0.04 2.39 2.26 1auwA1 GLN 138 HE21 0.02 -0.01 0.00 -0.04 6.97 6.95 1auwA1 GLN 138 HE22 0.02 -0.02 0.04 -0.04 7.69 7.69 1auwA1 LEU 139 H 0.04 0.47 -0.25 -0.55 8.37 8.09 1auwA1 LEU 139 HA 0.00 -0.01 0.44 -0.75 4.35 4.03 1auwA1 LEU 139 HB2 0.03 0.17 0.24 -0.04 1.64 2.03 1auwA1 LEU 139 HB3 0.01 0.02 0.12 -0.04 1.64 1.75 1auwA1 LEU 139 HG -0.02 0.00 0.01 -0.04 1.64 1.59 1auwA1 LEU 139 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.85 1auwA1 LEU 139 HD23 -0.04 -0.02 -0.10 -0.04 0.89 0.69 1auwA1 ILE 140 H 0.01 0.56 -0.00 -0.55 8.25 8.26 1auwA1 ILE 140 HA -0.02 -0.02 0.43 -0.75 4.18 3.81 1auwA1 ILE 140 HB 0.00 0.12 0.16 -0.04 1.89 2.13 1auwA1 ILE 140 HG12 -0.00 -0.06 0.00 -0.04 1.49 1.39 1auwA1 ILE 140 HG13 0.01 0.13 0.05 -0.04 1.21 1.36 1auwA1 ILE 140 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1auwA1 ILE 140 HD13 0.02 0.01 -0.17 -0.04 0.88 0.69 1auwA1 LYS 141 H 0.00 0.74 -0.08 -0.55 8.42 8.53 1auwA1 LYS 141 HA -0.00 -0.03 0.31 -0.75 4.32 3.84 1auwA1 LYS 141 HB2 0.00 0.02 0.09 -0.04 1.87 1.95 1auwA1 LYS 141 HB3 0.01 0.12 0.16 -0.04 1.79 2.04 1auwA1 LYS 141 HG2 0.01 -0.01 -0.23 -0.04 1.46 1.19 1auwA1 LYS 141 HG3 0.00 -0.06 0.00 -0.04 1.46 1.37 1auwA1 LYS 141 HD2 0.00 0.00 -0.03 -0.04 1.69 1.62 1auwA1 LYS 141 HD3 0.01 0.02 -0.02 -0.04 1.68 1.66 1auwA1 LYS 141 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1auwA1 LYS 141 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1auwA1 THR 142 H 0.00 0.52 -0.32 -0.55 8.28 7.94 1auwA1 THR 142 HA 0.01 -0.03 0.40 -0.75 4.39 4.03 1auwA1 THR 142 HB -0.01 0.13 0.23 -0.04 4.32 4.64 1auwA1 THR 142 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 1auwA1 LEU 143 H -0.02 0.60 -0.06 -0.55 8.37 8.34 1auwA1 LEU 143 HA -0.04 -0.01 0.36 -0.75 4.35 3.91 1auwA1 LEU 143 HB2 -0.05 0.14 0.21 -0.04 1.64 1.90 1auwA1 LEU 143 HB3 -0.08 -0.03 -0.04 -0.04 1.64 1.45 1auwA1 LEU 143 HG -0.05 0.08 0.04 -0.04 1.64 1.67 1auwA1 LEU 143 HD13 -0.06 -0.03 -0.11 -0.04 0.93 0.69 1auwA1 LEU 143 HD23 -0.11 -0.00 0.03 -0.04 0.89 0.76 1auwA1 VAL 144 H -0.02 0.65 -0.12 -0.55 8.24 8.21 1auwA1 VAL 144 HA -0.03 -0.02 0.38 -0.75 4.13 3.71 1auwA1 VAL 144 HB -0.01 0.12 0.07 -0.04 2.12 2.25 1auwA1 VAL 144 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.85 1auwA1 VAL 144 HG23 -0.03 0.05 -0.06 -0.04 0.95 0.88 1auwA1 GLU 145 H 0.00 0.62 -0.13 -0.55 8.60 8.54 1auwA1 GLU 145 HA 0.02 0.00 0.44 -0.75 4.29 4.00 1auwA1 GLU 145 HB2 0.02 0.13 0.20 -0.04 2.09 2.40 1auwA1 GLU 145 HB3 0.03 -0.07 0.04 -0.04 1.99 1.94 1auwA1 GLU 145 HG2 0.01 -0.08 0.03 -0.04 2.34 2.26 1auwA1 GLU 145 HG3 0.01 0.30 0.09 -0.04 2.34 2.70 1auwA1 ARG 146 H 0.03 0.61 -0.05 -0.55 8.46 8.50 1auwA1 ARG 146 HA 0.09 0.01 0.38 -0.75 4.34 4.07 1auwA1 ARG 146 HB2 0.09 0.09 0.10 -0.04 1.90 2.14 1auwA1 ARG 146 HB3 0.07 0.06 0.06 -0.04 1.80 1.95 1auwA1 ARG 146 HG2 0.30 -0.12 -0.04 -0.04 1.67 1.77 1auwA1 ARG 146 HG3 0.17 0.00 0.06 -0.04 1.67 1.87 1auwA1 ARG 146 HD2 0.28 -0.03 -0.04 -0.04 3.22 3.40 1auwA1 ARG 146 HD3 0.53 -0.09 -0.04 -0.04 3.22 3.58 1auwA1 ALA 147 H 0.00 0.47 -0.36 -0.55 8.40 7.97 1auwA1 ALA 147 HA 0.01 -0.06 0.29 -0.75 4.34 3.82 1auwA1 ALA 147 HB3 -0.05 0.04 0.06 -0.04 1.41 1.41 1auwA1 ALA 148 H 0.03 0.46 -0.29 -0.55 8.40 8.06 1auwA1 ALA 148 HA 0.03 -0.01 0.48 -0.75 4.34 4.09 1auwA1 ALA 148 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 1auwA1 ILE 149 H 0.06 0.55 0.03 -0.55 8.25 8.34 1auwA1 ILE 149 HA 0.05 0.01 0.39 -0.75 4.18 3.87 1auwA1 ILE 149 HB 0.08 0.08 0.15 -0.04 1.89 2.16 1auwA1 ILE 149 HG12 0.04 0.10 0.10 -0.04 1.49 1.70 1auwA1 ILE 149 HG13 0.05 -0.01 0.02 -0.04 1.21 1.22 1auwA1 ILE 149 HG23 0.05 -0.02 -0.05 -0.04 0.93 0.87 1auwA1 ILE 149 HD13 0.03 -0.02 0.02 -0.04 0.88 0.88 1auwA1 GLU 150 H 0.13 0.64 -0.25 -0.55 8.60 8.57 1auwA1 GLU 150 HA 0.11 0.13 0.87 -0.75 4.29 4.64 1auwA1 GLU 150 HB2 0.42 0.11 0.10 -0.04 2.09 2.67 1auwA1 GLU 150 HB3 0.24 -0.15 0.20 -0.04 1.99 2.24 1auwA1 GLU 150 HG2 0.10 -0.01 -0.07 -0.04 2.34 2.31 1auwA1 GLU 150 HG3 0.16 0.06 -0.03 -0.04 2.34 2.50 1auwA1 ILE 151 H 0.09 0.43 -0.45 -0.55 8.25 7.77 1auwA1 ILE 151 HA 0.10 -0.01 0.32 -0.75 4.18 3.84 1auwA1 ILE 151 HB 0.05 0.27 0.22 -0.04 1.89 2.39 1auwA1 ILE 151 HG12 0.05 -0.07 0.14 -0.04 1.49 1.56 1auwA1 ILE 151 HG13 0.05 -0.04 0.11 -0.04 1.21 1.29 1auwA1 ILE 151 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.87 1auwA1 ILE 151 HD13 0.03 -0.01 0.04 -0.04 0.88 0.90 1auwA1 ASP 152 H 0.07 0.11 -0.40 -0.55 8.40 7.63 1auwA1 ASP 152 HA 0.06 0.20 0.93 -0.75 4.63 5.06 1auwA1 ASP 152 HB2 0.04 0.02 0.02 -0.04 2.71 2.75 1auwA1 ASP 152 HB3 0.03 -0.03 0.09 -0.04 2.70 2.75 1auwA1 VAL 153 H 0.10 0.40 0.01 -0.55 8.24 8.20 1auwA1 VAL 153 HA -0.02 0.05 0.57 -0.75 4.13 3.98 1auwA1 VAL 153 HB 0.12 -0.03 0.17 -0.04 2.12 2.34 1auwA1 VAL 153 HG13 -0.25 0.00 -0.05 -0.04 0.97 0.63 1auwA1 VAL 153 HG23 -0.05 0.00 0.10 -0.04 0.95 0.96 1auwA1 ILE 154 H -0.05 0.23 0.27 -0.55 8.25 8.15 1auwA1 ILE 154 HA 0.02 0.15 1.06 -0.75 4.18 4.65 1auwA1 ILE 154 HB -0.02 -0.04 0.09 -0.04 1.89 1.89 1auwA1 ILE 154 HG12 0.05 -0.00 -0.19 -0.04 1.49 1.30 1auwA1 ILE 154 HG13 0.04 0.15 -0.42 -0.04 1.21 0.94 1auwA1 ILE 154 HG23 -0.02 0.02 -0.12 -0.04 0.93 0.76 1auwA1 ILE 154 HD13 0.07 -0.02 -0.11 -0.04 0.88 0.78 1auwA1 LEU 155 H -0.06 0.67 0.33 -0.55 8.37 8.77 1auwA1 LEU 155 HA -0.29 0.28 0.52 -0.75 4.35 4.12 1auwA1 LEU 155 HB2 -0.66 0.09 0.18 -0.04 1.64 1.21 1auwA1 LEU 155 HB3 -0.34 -0.07 -0.22 -0.04 1.64 0.97 1auwA1 LEU 155 HG -0.13 0.22 -0.28 -0.04 1.64 1.40 1auwA1 LEU 155 HD13 -0.42 -0.01 -0.05 -0.04 0.93 0.41 1auwA1 LEU 155 HD23 0.13 -0.02 -0.23 -0.04 0.89 0.73 1auwA1 PRO 156 HA -0.21 0.01 0.49 -0.51 4.44 4.23 1auwA1 PRO 156 HB2 -0.55 -0.01 -0.08 -0.04 2.28 1.60 1auwA1 PRO 156 HB3 -0.33 -0.02 -0.03 -0.04 2.02 1.60 1auwA1 PRO 156 HG2 -0.03 0.10 -0.03 -0.04 2.03 2.03 1auwA1 PRO 156 HG3 -0.20 0.04 -0.22 -0.04 2.03 1.61 1auwA1 PRO 156 HD2 -0.28 0.08 0.17 -0.04 3.68 3.61 1auwA1 PRO 156 HD3 -0.33 0.33 0.23 -0.04 3.65 3.83 1auwA1 GLY 157 H -0.16 0.56 0.31 -0.55 8.43 8.59 1auwA1 GLY 157 HA2 0.05 0.09 0.73 -0.51 4.01 4.37 1auwA1 GLY 157 HA3 -0.04 0.08 0.35 -0.51 4.01 3.89 1auwA1 TYR 158 H 0.28 0.17 0.14 -0.55 8.29 8.32 1auwA1 TYR 158 HA 0.09 0.32 0.96 -0.75 4.56 5.17 1auwA1 TYR 158 HB2 0.19 0.00 0.00 -0.04 3.06 3.21 1auwA1 TYR 158 HB3 0.15 -0.16 -0.15 -0.04 2.98 2.77 1auwA1 TYR 158 HD2 0.21 -0.04 -0.42 -0.04 7.15 6.86 1auwA1 TYR 158 HE2 0.17 0.05 -0.15 -0.04 6.85 6.87 1auwA1 THR 159 H 0.20 0.61 0.15 -0.55 8.28 8.70 1auwA1 THR 159 HA -0.03 0.07 0.69 -0.75 4.39 4.37 1auwA1 THR 159 HB 0.08 0.05 0.01 -0.04 4.32 4.43 1auwA1 THR 159 HG23 -0.03 -0.00 -0.10 -0.04 1.22 1.05 1auwA1 HIS 160 H -0.12 0.18 0.11 -0.55 8.41 8.05 1auwA1 HIS 160 HA 0.07 0.04 0.31 -0.75 4.63 4.30 1auwA1 HIS 160 HB2 0.08 0.24 0.23 -0.04 3.26 3.77 1auwA1 HIS 160 HB3 0.06 0.01 0.19 -0.04 3.20 3.42 1auwA1 HIS 160 HD2 0.04 0.01 0.01 -0.04 6.97 6.98 1auwA1 HIS 160 HE1 0.04 0.01 -0.06 -0.04 7.75 7.70 1auwA1 LEU 161 H 0.16 0.00 -0.28 -0.55 8.37 7.71 1auwA1 LEU 161 HA 0.19 -0.02 0.14 -0.75 4.35 3.91 1auwA1 LEU 161 HB2 0.11 0.04 -0.33 -0.04 1.64 1.42 1auwA1 LEU 161 HB3 0.13 0.04 0.20 -0.04 1.64 1.97 1auwA1 LEU 161 HG 0.03 -0.05 -0.06 -0.04 1.64 1.52 1auwA1 LEU 161 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 1auwA1 LEU 161 HD23 -0.08 -0.00 -0.02 -0.04 0.89 0.74 1auwA1 GLN 162 H 0.28 0.22 -0.52 -0.55 8.47 7.90 1auwA1 GLN 162 HA 0.22 0.13 0.76 -0.75 4.36 4.72 1auwA1 GLN 162 HB2 0.18 0.13 0.04 -0.04 2.15 2.45 1auwA1 GLN 162 HB3 0.11 0.00 0.02 -0.04 2.02 2.11 1auwA1 GLN 162 HG2 0.16 0.23 -0.29 -0.04 2.40 2.46 1auwA1 GLN 162 HG3 0.10 -0.05 -0.03 -0.04 2.39 2.38 1auwA1 GLN 162 HE21 0.07 -0.05 -0.00 -0.04 6.97 6.95 1auwA1 GLN 162 HE22 0.09 0.04 -0.04 -0.04 7.69 7.73 1auwA1 LYS 163 H 0.09 0.14 0.09 -0.55 8.42 8.18 1auwA1 LYS 163 HA -0.38 0.05 0.40 -0.75 4.32 3.64 1auwA1 LYS 163 HB2 -0.04 -0.02 0.12 -0.04 1.87 1.89 1auwA1 LYS 163 HB3 -0.14 -0.01 -0.04 -0.04 1.79 1.55 1auwA1 LYS 163 HG2 -0.20 0.02 -0.03 -0.04 1.46 1.21 1auwA1 LYS 163 HG3 0.04 -0.03 0.07 -0.04 1.46 1.50 1auwA1 LYS 163 HD2 -0.03 -0.07 0.05 -0.04 1.69 1.60 1auwA1 LYS 163 HD3 -0.08 0.08 0.06 -0.04 1.68 1.70 1auwA1 LYS 163 HE2 -0.00 0.01 0.04 -0.04 2.99 3.00 1auwA1 LYS 163 HE3 -0.03 -0.05 0.03 -0.04 2.99 2.91 1auwA1 ALA 164 H -0.15 0.65 0.40 -0.55 8.40 8.75 1auwA1 ALA 164 HA 0.02 0.15 0.89 -0.75 4.34 4.66 1auwA1 ALA 164 HB3 0.02 -0.01 0.01 -0.04 1.41 1.39 1auwA1 GLN 165 H -0.07 0.30 0.31 -0.55 8.47 8.47 1auwA1 GLN 165 HA 0.02 0.14 0.53 -0.75 4.36 4.29 1auwA1 GLN 165 HB2 0.05 0.07 0.13 -0.04 2.15 2.36 1auwA1 GLN 165 HB3 0.05 0.12 0.02 -0.04 2.02 2.18 1auwA1 GLN 165 HG2 -0.02 -0.11 -0.11 -0.04 2.40 2.11 1auwA1 GLN 165 HG3 -0.07 0.05 -0.12 -0.04 2.39 2.20 1auwA1 GLN 165 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.89 1auwA1 GLN 165 HE22 -0.00 -0.03 -0.09 -0.04 7.69 7.53 1auwA1 PRO 166 HA -0.10 0.17 0.65 -0.51 4.44 4.65 1auwA1 PRO 166 HB2 0.02 0.03 -0.01 -0.04 2.28 2.28 1auwA1 PRO 166 HB3 -0.16 0.01 0.04 -0.04 2.02 1.87 1auwA1 PRO 166 HG2 0.15 0.02 0.09 -0.04 2.03 2.25 1auwA1 PRO 166 HG3 0.34 0.01 0.07 -0.04 2.03 2.40 1auwA1 PRO 166 HD2 0.11 0.16 0.23 -0.04 3.68 4.14 1auwA1 PRO 166 HD3 0.06 0.10 0.09 -0.04 3.65 3.87 1auwA1 ILE 167 H -0.04 0.80 0.42 -0.55 8.25 8.87 1auwA1 ILE 167 HA -0.01 0.13 0.74 -0.75 4.18 4.28 1auwA1 ILE 167 HB 0.02 -0.04 0.09 -0.04 1.89 1.91 1auwA1 ILE 167 HG12 -0.00 0.04 -0.29 -0.04 1.49 1.20 1auwA1 ILE 167 HG13 0.05 -0.07 -0.47 -0.04 1.21 0.69 1auwA1 ILE 167 HG23 -0.06 0.02 -0.14 -0.04 0.93 0.71 1auwA1 ILE 167 HD13 0.14 -0.00 -0.13 -0.04 0.88 0.85 1auwA1 ARG 168 H 0.04 0.15 0.20 -0.55 8.46 8.30 1auwA1 ARG 168 HA 0.09 0.27 0.87 -0.75 4.34 4.82 1auwA1 ARG 168 HB2 0.06 -0.10 0.20 -0.04 1.90 2.02 1auwA1 ARG 168 HB3 0.10 0.07 0.11 -0.04 1.80 2.04 1auwA1 ARG 168 HG2 0.07 0.07 -0.03 -0.04 1.67 1.74 1auwA1 ARG 168 HG3 0.06 -0.11 -0.01 -0.04 1.67 1.58 1auwA1 ARG 168 HD2 0.06 0.07 0.05 -0.04 3.22 3.36 1auwA1 ARG 168 HD3 0.06 -0.05 0.05 -0.04 3.22 3.23 1auwA1 TRP 169 H 0.27 0.72 0.18 -0.55 7.97 8.59 1auwA1 TRP 169 HA 0.06 0.04 0.32 -0.75 4.62 4.28 1auwA1 TRP 169 HB2 -0.05 0.01 -0.04 -0.04 3.23 3.11 1auwA1 TRP 169 HB3 0.00 0.12 0.11 -0.04 3.23 3.43 1auwA1 TRP 169 HD1 0.04 0.11 -0.05 -0.04 7.22 7.28 1auwA1 TRP 169 HE1 0.06 0.06 -0.09 -0.04 10.20 10.19 1auwA1 TRP 169 HE3 -0.13 -0.01 -0.04 -0.04 7.59 7.37 1auwA1 TRP 169 HZ2 0.10 0.07 -0.08 -0.04 7.44 7.49 1auwA1 TRP 169 HZ3 -0.10 0.01 -0.09 -0.04 7.13 6.90 1auwA1 TRP 169 HH2 0.15 0.02 -0.11 -0.04 7.19 7.21 1auwA1 SER 170 H 0.17 0.23 -0.26 -0.55 8.46 8.05 1auwA1 SER 170 HA -0.18 0.03 0.30 -0.75 4.49 3.89 1auwA1 SER 170 HB2 0.04 -0.00 0.02 -0.04 3.95 3.96 1auwA1 SER 170 HB3 -0.00 -0.00 0.00 -0.04 3.93 3.88 1auwA1 GLN 171 H 0.04 0.34 -0.28 -0.55 8.47 8.03 1auwA1 GLN 171 HA -0.04 0.06 0.42 -0.75 4.36 4.05 1auwA1 GLN 171 HB2 0.01 -0.04 0.16 -0.04 2.15 2.24 1auwA1 GLN 171 HB3 0.04 0.14 0.13 -0.04 2.02 2.28 1auwA1 GLN 171 HG2 -0.03 -0.06 -0.01 -0.04 2.40 2.26 1auwA1 GLN 171 HG3 -0.03 -0.02 -0.11 -0.04 2.39 2.19 1auwA1 GLN 171 HE21 -0.03 0.61 0.00 -0.04 6.97 7.51 1auwA1 GLN 171 HE22 -0.05 -0.12 -0.05 -0.04 7.69 7.43 1auwA1 PHE 172 H 0.11 0.35 -0.26 -0.55 8.34 7.98 1auwA1 PHE 172 HA -0.10 0.01 0.40 -0.75 4.62 4.17 1auwA1 PHE 172 HB2 0.06 -0.03 0.05 -0.04 3.15 3.18 1auwA1 PHE 172 HB3 -0.18 0.32 0.22 -0.04 3.06 3.38 1auwA1 PHE 172 HD2 -0.37 0.01 -0.07 -0.04 7.28 6.82 1auwA1 PHE 172 HE2 -0.02 -0.00 -0.06 -0.04 7.38 7.25 1auwA1 PHE 172 HZ -0.01 -0.03 -0.06 -0.04 7.32 7.18 1auwA1 LEU 173 H -0.28 0.49 -0.01 -0.55 8.37 8.02 1auwA1 LEU 173 HA -0.41 0.01 0.38 -0.75 4.35 3.58 1auwA1 LEU 173 HB2 -0.30 0.05 0.10 -0.04 1.64 1.45 1auwA1 LEU 173 HB3 -0.24 0.03 0.01 -0.04 1.64 1.40 1auwA1 LEU 173 HG -1.21 0.05 -0.04 -0.04 1.64 0.40 1auwA1 LEU 173 HD13 -0.37 0.00 -0.15 -0.04 0.93 0.37 1auwA1 LEU 173 HD23 -0.36 -0.01 -0.03 -0.04 0.89 0.45 1auwA1 LEU 174 H -0.18 0.61 -0.28 -0.55 8.37 7.97 1auwA1 LEU 174 HA -0.12 -0.01 0.44 -0.75 4.35 3.91 1auwA1 LEU 174 HB2 -0.10 0.12 0.11 -0.04 1.64 1.73 1auwA1 LEU 174 HB3 -0.08 -0.07 0.02 -0.04 1.64 1.46 1auwA1 LEU 174 HG -0.09 0.10 0.02 -0.04 1.64 1.62 1auwA1 LEU 174 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.75 1auwA1 LEU 174 HD23 -0.05 -0.02 -0.09 -0.04 0.89 0.68 1auwA1 SER 175 H -0.27 0.50 -0.23 -0.55 8.46 7.90 1auwA1 SER 175 HA -0.20 0.02 0.45 -0.75 4.49 4.01 1auwA1 SER 175 HB2 -0.29 -0.07 0.08 -0.04 3.95 3.63 1auwA1 SER 175 HB3 -0.21 0.07 0.14 -0.04 3.93 3.89 1auwA1 HIS 176 H -0.40 0.37 -0.27 -0.55 8.41 7.57 1auwA1 HIS 176 HA -0.24 0.04 0.53 -0.75 4.63 4.21 1auwA1 HIS 176 HB2 -0.33 0.19 0.14 -0.04 3.26 3.23 1auwA1 HIS 176 HB3 -0.20 -0.05 0.02 -0.04 3.20 2.92 1auwA1 HIS 176 HD2 -0.18 -0.01 0.00 -0.04 6.97 6.73 1auwA1 HIS 176 HE1 -0.58 -0.01 -0.03 -0.04 7.75 7.09 1auwA1 ALA 177 H -0.12 0.35 -0.15 -0.55 8.40 7.93 1auwA1 ALA 177 HA -0.05 0.01 0.37 -0.75 4.34 3.92 1auwA1 ALA 177 HB3 -0.07 0.03 0.07 -0.04 1.41 1.40 1auwA1 VAL 178 H -0.12 0.62 -0.16 -0.55 8.24 8.03 1auwA1 VAL 178 HA -0.06 0.05 0.49 -0.75 4.13 3.86 1auwA1 VAL 178 HB -0.07 -0.05 0.05 -0.04 2.12 2.01 1auwA1 VAL 178 HG13 -0.07 0.07 0.02 -0.04 0.97 0.96 1auwA1 VAL 178 HG23 -0.12 0.04 0.06 -0.04 0.95 0.88 1auwA1 ALA 179 H -0.16 0.38 -0.26 -0.55 8.40 7.81 1auwA1 ALA 179 HA -0.19 0.03 0.41 -0.75 4.34 3.82 1auwA1 ALA 179 HB3 -0.56 0.05 0.13 -0.04 1.41 0.99 1auwA1 LEU 180 H -0.09 0.58 -0.09 -0.55 8.37 8.22 1auwA1 LEU 180 HA 0.08 -0.01 0.44 -0.75 4.35 4.10 1auwA1 LEU 180 HB2 -0.02 0.19 0.18 -0.04 1.64 1.94 1auwA1 LEU 180 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.60 1auwA1 LEU 180 HG 0.02 -0.03 0.03 -0.04 1.64 1.63 1auwA1 LEU 180 HD13 0.06 -0.01 0.01 -0.04 0.93 0.95 1auwA1 LEU 180 HD23 -0.03 0.03 -0.10 -0.04 0.89 0.75 1auwA1 THR 181 H -0.03 0.37 -0.53 -0.55 8.28 7.55 1auwA1 THR 181 HA 0.02 0.02 0.40 -0.75 4.39 4.07 1auwA1 THR 181 HB -0.02 0.20 0.16 -0.04 4.32 4.61 1auwA1 THR 181 HG23 -0.00 -0.03 -0.04 -0.04 1.22 1.11 1auwA1 ARG 182 H 0.01 0.45 -0.20 -0.55 8.46 8.16 1auwA1 ARG 182 HA 0.03 0.05 0.54 -0.75 4.34 4.21 1auwA1 ARG 182 HB2 0.06 0.17 0.15 -0.04 1.90 2.24 1auwA1 ARG 182 HB3 0.05 -0.07 0.06 -0.04 1.80 1.80 1auwA1 ARG 182 HG2 0.01 -0.04 0.02 -0.04 1.67 1.62 1auwA1 ARG 182 HG3 -0.01 0.22 0.10 -0.04 1.67 1.93 1auwA1 ARG 182 HD2 0.02 -0.04 0.01 -0.04 3.22 3.17 1auwA1 ARG 182 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1auwA1 ASP 183 H 0.12 0.38 -0.21 -0.55 8.40 8.14 1auwA1 ASP 183 HA 0.23 0.01 0.46 -0.75 4.63 4.57 1auwA1 ASP 183 HB2 0.17 0.25 0.20 -0.04 2.71 3.29 1auwA1 ASP 183 HB3 0.25 -0.04 0.05 -0.04 2.70 2.92 1auwA1 SER 184 H 0.10 0.51 -0.16 -0.55 8.46 8.36 1auwA1 SER 184 HA 0.07 -0.00 0.39 -0.75 4.49 4.19 1auwA1 SER 184 HB2 0.05 -0.00 0.10 -0.04 3.95 4.06 1auwA1 SER 184 HB3 0.03 0.20 0.17 -0.04 3.93 4.29 1auwA1 GLU 185 H 0.04 0.29 -0.44 -0.55 8.60 7.94 1auwA1 GLU 185 HA -0.00 0.06 0.45 -0.75 4.29 4.04 1auwA1 GLU 185 HB2 0.02 0.12 0.16 -0.04 2.09 2.34 1auwA1 GLU 185 HB3 0.03 0.09 0.15 -0.04 1.99 2.21 1auwA1 GLU 185 HG2 0.01 -0.05 -0.07 -0.04 2.34 2.19 1auwA1 GLU 185 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 1auwA1 ARG 186 H 0.06 0.63 -0.02 -0.55 8.46 8.58 1auwA1 ARG 186 HA 0.02 -0.01 0.47 -0.75 4.34 4.06 1auwA1 ARG 186 HB2 0.19 0.14 0.23 -0.04 1.90 2.42 1auwA1 ARG 186 HB3 0.13 -0.08 0.04 -0.04 1.80 1.84 1auwA1 ARG 186 HG2 0.06 -0.06 0.05 -0.04 1.67 1.68 1auwA1 ARG 186 HG3 0.08 0.12 0.08 -0.04 1.67 1.90 1auwA1 ARG 186 HD2 0.14 -0.04 0.01 -0.04 3.22 3.28 1auwA1 ARG 186 HD3 0.07 -0.03 -0.01 -0.04 3.22 3.20 1auwA1 LEU 187 H -0.11 0.55 -0.32 -0.55 8.37 7.95 1auwA1 LEU 187 HA -0.72 -0.05 0.37 -0.75 4.35 3.20 1auwA1 LEU 187 HB2 -0.36 0.11 0.11 -0.04 1.64 1.46 1auwA1 LEU 187 HB3 -0.16 0.21 0.14 -0.04 1.64 1.80 1auwA1 LEU 187 HG -0.71 -0.08 0.04 -0.04 1.64 0.84 1auwA1 LEU 187 HD13 0.06 -0.01 -0.05 -0.04 0.93 0.89 1auwA1 LEU 187 HD23 -0.13 0.00 -0.09 -0.04 0.89 0.64 1auwA1 GLY 188 H -0.08 0.43 -0.17 -0.55 8.43 8.07 1auwA1 GLY 188 HA2 -0.06 0.03 0.40 -0.51 4.01 3.87 1auwA1 GLY 188 HA3 -0.04 0.11 0.31 -0.51 4.01 3.88 1auwA1 GLU 189 H -0.04 0.37 -0.27 -0.55 8.60 8.12 1auwA1 GLU 189 HA -0.01 0.04 0.45 -0.75 4.29 4.01 1auwA1 GLU 189 HB2 -0.00 0.12 0.19 -0.04 2.09 2.36 1auwA1 GLU 189 HB3 0.01 -0.07 0.03 -0.04 1.99 1.92 1auwA1 GLU 189 HG2 0.00 -0.04 0.02 -0.04 2.34 2.27 1auwA1 GLU 189 HG3 -0.01 0.23 0.09 -0.04 2.34 2.61 1auwA1 VAL 190 H -0.05 0.66 -0.06 -0.55 8.24 8.24 1auwA1 VAL 190 HA 0.04 -0.05 0.31 -0.75 4.13 3.67 1auwA1 VAL 190 HB -0.12 0.17 0.17 -0.04 2.12 2.31 1auwA1 VAL 190 HG13 0.13 -0.04 -0.15 -0.04 0.97 0.88 1auwA1 VAL 190 HG23 0.04 0.04 -0.05 -0.04 0.95 0.94 1auwA1 LYS 191 H -0.06 0.72 -0.08 -0.55 8.42 8.45 1auwA1 LYS 191 HA -0.02 -0.05 0.35 -0.75 4.32 3.85 1auwA1 LYS 191 HB2 -0.07 0.06 0.12 -0.04 1.87 1.94 1auwA1 LYS 191 HB3 -0.05 0.13 0.11 -0.04 1.79 1.94 1auwA1 LYS 191 HG2 -0.05 -0.02 -0.04 -0.04 1.46 1.32 1auwA1 LYS 191 HG3 -0.06 -0.05 0.08 -0.04 1.46 1.39 1auwA1 LYS 191 HD2 -0.05 0.03 -0.02 -0.04 1.69 1.61 1auwA1 LYS 191 HD3 -0.06 0.02 -0.00 -0.04 1.68 1.59 1auwA1 LYS 191 HE2 -0.06 -0.09 -0.15 -0.04 2.99 2.65 1auwA1 LYS 191 HE3 -0.07 0.04 -0.08 -0.04 2.99 2.83 1auwA1 LYS 192 H -0.01 0.42 -0.53 -0.55 8.42 7.74 1auwA1 LYS 192 HA -0.00 0.02 0.39 -0.75 4.32 3.97 1auwA1 LYS 192 HB2 -0.01 0.17 0.18 -0.04 1.87 2.17 1auwA1 LYS 192 HB3 0.01 0.15 0.15 -0.04 1.79 2.05 1auwA1 LYS 192 HG2 0.00 -0.05 -0.01 -0.04 1.46 1.37 1auwA1 LYS 192 HG3 0.01 -0.05 -0.08 -0.04 1.46 1.30 1auwA1 LYS 192 HD2 0.00 -0.01 0.07 -0.04 1.69 1.72 1auwA1 LYS 192 HD3 -0.00 0.03 0.02 -0.04 1.68 1.69 1auwA1 LYS 192 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1auwA1 LYS 192 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.92 1auwA1 ARG 193 H 0.03 0.42 -0.13 -0.55 8.46 8.23 1auwA1 ARG 193 HA 0.03 0.12 0.62 -0.75 4.34 4.36 1auwA1 ARG 193 HB2 0.06 0.09 0.07 -0.04 1.90 2.08 1auwA1 ARG 193 HB3 0.07 -0.11 -0.01 -0.04 1.80 1.70 1auwA1 ARG 193 HG2 0.03 -0.02 -0.02 -0.04 1.67 1.62 1auwA1 ARG 193 HG3 0.03 0.06 -0.07 -0.04 1.67 1.65 1auwA1 ARG 193 HD2 0.06 -0.08 -0.05 -0.04 3.22 3.10 1auwA1 ARG 193 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.15 1auwA1 ILE 194 H 0.03 0.40 -0.24 -0.55 8.25 7.90 1auwA1 ILE 194 HA -0.04 -0.01 0.63 -0.75 4.18 4.01 1auwA1 ILE 194 HB 0.01 0.17 0.13 -0.04 1.89 2.16 1auwA1 ILE 194 HG12 0.16 -0.13 0.02 -0.04 1.49 1.50 1auwA1 ILE 194 HG13 0.12 0.13 -0.02 -0.04 1.21 1.39 1auwA1 ILE 194 HG23 -0.03 -0.04 -0.07 -0.04 0.93 0.75 1auwA1 ILE 194 HD13 0.08 -0.01 -0.08 -0.04 0.88 0.82 1auwA1 ASN 195 H 0.04 0.33 -0.30 -0.55 8.53 8.04 1auwA1 ASN 195 HA 0.19 0.08 0.36 -0.75 4.76 4.63 1auwA1 ASN 195 HB2 0.00 0.23 0.19 -0.04 2.88 3.26 1auwA1 ASN 195 HB3 0.05 0.05 0.24 -0.04 2.79 3.09 1auwA1 ASN 195 HD21 -0.05 0.11 0.07 -0.04 7.03 7.12 1auwA1 ASN 195 HD22 -0.02 0.04 0.08 -0.04 7.74 7.80 1auwA1 VAL 196 H 0.10 0.59 -0.55 -0.55 8.24 7.83 1auwA1 VAL 196 HA 0.02 0.10 0.77 -0.75 4.13 4.26 1auwA1 VAL 196 HB -0.06 0.02 -0.07 -0.04 2.12 1.96 1auwA1 VAL 196 HG13 -0.05 -0.04 -0.47 -0.04 0.97 0.36 1auwA1 VAL 196 HG23 0.02 -0.01 -0.32 -0.04 0.95 0.60 1auwA1 LEU 197 H -0.25 0.71 0.19 -0.55 8.37 8.47 1auwA1 LEU 197 HA -1.34 0.09 0.39 -0.75 4.35 2.74 1auwA1 LEU 197 HB2 -0.44 0.06 0.11 -0.04 1.64 1.33 1auwA1 LEU 197 HB3 -0.22 -0.05 0.24 -0.04 1.64 1.57 1auwA1 LEU 197 HG -0.24 -0.01 -0.28 -0.04 1.64 1.07 1auwA1 LEU 197 HD13 -0.29 0.00 -0.04 -0.04 0.93 0.56 1auwA1 LEU 197 HD23 -0.05 -0.03 -0.08 -0.04 0.89 0.68 1auwA1 PRO 198 HA -0.13 0.12 0.77 -0.51 4.44 4.68 1auwA1 PRO 198 HB2 -0.09 -0.02 0.02 -0.04 2.28 2.15 1auwA1 PRO 198 HB3 -0.14 0.11 0.06 -0.04 2.02 2.00 1auwA1 PRO 198 HG2 -0.15 -0.07 0.01 -0.04 2.03 1.77 1auwA1 PRO 198 HG3 -0.19 0.11 -0.16 -0.04 2.03 1.74 1auwA1 PRO 198 HD2 -0.53 -0.02 0.26 -0.04 3.68 3.35 1auwA1 PRO 198 HD3 -0.47 0.53 0.30 -0.04 3.65 3.97 1auwA1 LEU 199 H -0.21 0.13 0.02 -0.55 8.37 7.76 1auwA1 LEU 199 HA -0.07 -0.06 0.33 -0.75 4.35 3.79 1auwA1 LEU 199 HB2 -0.06 0.04 0.12 -0.04 1.64 1.69 1auwA1 LEU 199 HB3 -0.04 0.04 -0.00 -0.04 1.64 1.60 1auwA1 LEU 199 HG 0.03 -0.02 -0.13 -0.04 1.64 1.48 1auwA1 LEU 199 HD13 -0.11 -0.02 -0.06 -0.04 0.93 0.70 1auwA1 LEU 199 HD23 0.08 0.01 -0.04 -0.04 0.89 0.90 1auwA1 GLY 200 H -0.02 -0.02 0.19 -0.55 8.43 8.03 1auwA1 GLY 200 HA2 0.09 0.00 0.31 -0.51 4.01 3.90 1auwA1 GLY 200 HA3 0.03 0.22 0.75 -0.51 4.01 4.51 1auwA1 SER 201 H -0.03 0.03 0.10 -0.55 8.46 8.02 1auwA1 SER 201 HA -0.01 0.13 0.74 -0.75 4.49 4.60 1auwA1 SER 201 HB2 -0.03 0.01 -0.02 -0.04 3.95 3.88 1auwA1 SER 201 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 1auwA1 GLY 202 H -0.02 -0.10 -0.04 -0.55 8.43 7.72 1auwA1 GLY 202 HA2 -0.03 0.06 0.25 -0.51 4.01 3.77 1auwA1 GLY 202 HA3 -0.01 0.35 0.39 -0.51 4.01 4.22 1auwA1 ALA 203 H -0.03 0.21 0.17 -0.55 8.40 8.20 1auwA1 ALA 203 HA -0.08 -0.04 0.50 -0.75 4.34 3.96 1auwA1 ALA 203 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 1auwA1 LEU 204 H -0.01 -0.08 0.03 -0.55 8.37 7.77 1auwA1 LEU 204 HA 0.01 0.17 0.10 -0.75 4.35 3.88 1auwA1 LEU 204 HB2 0.03 -0.03 0.10 -0.04 1.64 1.69 1auwA1 LEU 204 HB3 0.03 0.26 0.11 -0.04 1.64 1.99 1auwA1 LEU 204 HG 0.01 0.04 -0.19 -0.04 1.64 1.46 1auwA1 LEU 204 HD13 0.02 0.00 -0.04 -0.04 0.93 0.88 1auwA1 LEU 204 HD23 0.01 -0.03 -0.13 -0.04 0.89 0.69 1auwA1 ALA 205 H 0.00 0.01 0.16 -0.55 8.40 8.02 1auwA1 ALA 205 HA 0.01 0.13 0.62 -0.75 4.34 4.34 1auwA1 ALA 205 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 1auwA1 GLY 206 H -0.00 0.17 -0.17 -0.55 8.43 7.88 1auwA1 GLY 206 HA2 0.00 0.03 0.25 -0.51 4.01 3.78 1auwA1 GLY 206 HA3 0.00 0.23 0.85 -0.51 4.01 4.59 1auwA1 ASN 207 H 0.01 0.29 0.09 -0.55 8.53 8.38 1auwA1 ASN 207 HA 0.03 0.18 0.73 -0.75 4.76 4.95 1auwA1 ASN 207 HB2 0.05 -0.04 -0.06 -0.04 2.88 2.79 1auwA1 ASN 207 HB3 0.03 0.03 0.17 -0.04 2.79 2.98 1auwA1 ASN 207 HD21 0.27 0.09 -0.03 -0.04 7.03 7.32 1auwA1 ASN 207 HD22 0.18 -0.11 0.01 -0.04 7.74 7.77 1auwA1 PRO 208 HA 0.01 0.15 0.50 -0.51 4.44 4.59 1auwA1 PRO 208 HB2 0.01 0.07 0.06 -0.04 2.28 2.38 1auwA1 PRO 208 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 1auwA1 PRO 208 HG2 0.03 0.05 0.02 -0.04 2.03 2.08 1auwA1 PRO 208 HG3 0.02 0.01 0.08 -0.04 2.03 2.10 1auwA1 PRO 208 HD2 0.04 0.16 0.31 -0.04 3.68 4.15 1auwA1 PRO 208 HD3 0.02 0.19 0.16 -0.04 3.65 3.98 1auwA1 LEU 209 H 0.03 0.04 -0.31 -0.55 8.37 7.58 1auwA1 LEU 209 HA 0.00 0.27 0.78 -0.75 4.35 4.65 1auwA1 LEU 209 HB2 0.00 -0.07 -0.04 -0.04 1.64 1.49 1auwA1 LEU 209 HB3 -0.01 0.10 0.08 -0.04 1.64 1.77 1auwA1 LEU 209 HG 0.04 -0.12 -0.11 -0.04 1.64 1.41 1auwA1 LEU 209 HD13 0.02 0.00 -0.14 -0.04 0.93 0.77 1auwA1 LEU 209 HD23 0.01 0.03 -0.11 -0.04 0.89 0.78 1auwA1 ASP 210 H 0.01 0.19 -0.29 -0.55 8.40 7.75 1auwA1 ASP 210 HA -0.00 0.04 0.30 -0.75 4.63 4.21 1auwA1 ASP 210 HB2 -0.00 -0.01 -0.16 -0.04 2.71 2.50 1auwA1 ASP 210 HB3 -0.01 0.18 0.08 -0.04 2.70 2.91 1auwA1 ILE 211 H -0.00 -0.09 -0.24 -0.55 8.25 7.37 1auwA1 ILE 211 HA -0.04 0.19 0.36 -0.75 4.18 3.92 1auwA1 ILE 211 HB -0.02 -0.07 -0.06 -0.04 1.89 1.70 1auwA1 ILE 211 HG12 -0.12 -0.09 -0.06 -0.04 1.49 1.19 1auwA1 ILE 211 HG13 -0.14 0.13 -0.13 -0.04 1.21 1.03 1auwA1 ILE 211 HG23 0.03 -0.02 -0.25 -0.04 0.93 0.64 1auwA1 ILE 211 HD13 -0.38 0.00 -0.13 -0.04 0.88 0.33 1auwA1 ASP 212 H -0.04 0.20 0.10 -0.55 8.40 8.11 1auwA1 ASP 212 HA -0.01 0.17 0.74 -0.75 4.63 4.77 1auwA1 ASP 212 HB2 -0.02 0.16 0.14 -0.04 2.71 2.95 1auwA1 ASP 212 HB3 -0.02 -0.03 0.24 -0.04 2.70 2.85 1auwA1 ARG 213 H -0.00 0.37 0.15 -0.55 8.46 8.42 1auwA1 ARG 213 HA 0.01 0.08 0.38 -0.75 4.34 4.05 1auwA1 ARG 213 HB2 -0.01 0.02 0.06 -0.04 1.90 1.93 1auwA1 ARG 213 HB3 -0.02 0.06 0.03 -0.04 1.80 1.84 1auwA1 ARG 213 HG2 0.01 -0.06 -0.02 -0.04 1.67 1.56 1auwA1 ARG 213 HG3 0.00 0.09 0.04 -0.04 1.67 1.76 1auwA1 ARG 213 HD2 -0.00 0.07 0.04 -0.04 3.22 3.28 1auwA1 ARG 213 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.16 1auwA1 GLU 214 H -0.00 0.10 -0.16 -0.55 8.60 8.00 1auwA1 GLU 214 HA 0.01 0.14 0.37 -0.75 4.29 4.05 1auwA1 GLU 214 HB2 -0.00 -0.03 0.10 -0.04 2.09 2.12 1auwA1 GLU 214 HB3 0.00 0.06 -0.06 -0.04 1.99 1.95 1auwA1 GLU 214 HG2 0.00 0.01 0.01 -0.04 2.34 2.32 1auwA1 GLU 214 HG3 0.00 0.04 0.00 -0.04 2.34 2.34 1auwA1 MET 215 H 0.00 0.08 -0.28 -0.55 8.47 7.72 1auwA1 MET 215 HA 0.01 0.08 0.33 -0.75 4.52 4.19 1auwA1 MET 215 HB2 -0.01 -0.00 0.08 -0.04 2.15 2.18 1auwA1 MET 215 HB3 -0.01 0.17 0.12 -0.04 2.03 2.27 1auwA1 MET 215 HG2 0.00 0.01 -0.32 -0.04 2.63 2.28 1auwA1 MET 215 HG3 0.00 0.01 -0.01 -0.04 2.56 2.52 1auwA1 MET 215 HE3 -0.01 0.01 -0.03 -0.04 2.10 2.03 1auwA1 LEU 216 H 0.01 0.26 -0.32 -0.55 8.37 7.77 1auwA1 LEU 216 HA 0.05 0.02 0.38 -0.75 4.35 4.04 1auwA1 LEU 216 HB2 0.02 0.16 0.11 -0.04 1.64 1.89 1auwA1 LEU 216 HB3 0.05 -0.04 -0.04 -0.04 1.64 1.57 1auwA1 LEU 216 HG 0.02 0.17 -0.04 -0.04 1.64 1.75 1auwA1 LEU 216 HD13 0.09 -0.03 -0.20 -0.04 0.93 0.75 1auwA1 LEU 216 HD23 0.08 -0.01 -0.20 -0.04 0.89 0.73 1auwA1 ARG 217 H 0.03 0.53 -0.21 -0.55 8.46 8.26 1auwA1 ARG 217 HA 0.14 -0.04 0.30 -0.75 4.34 3.99 1auwA1 ARG 217 HB2 0.02 -0.01 0.03 -0.04 1.90 1.90 1auwA1 ARG 217 HB3 0.04 0.11 0.11 -0.04 1.80 2.02 1auwA1 ARG 217 HG2 0.12 0.12 -0.18 -0.04 1.67 1.69 1auwA1 ARG 217 HG3 0.09 -0.03 -0.21 -0.04 1.67 1.49 1auwA1 ARG 217 HD2 0.05 0.16 -0.48 -0.04 3.22 2.91 1auwA1 ARG 217 HD3 0.02 -0.16 -0.27 -0.04 3.22 2.77 1auwA1 SER 218 H 0.04 0.49 -0.14 -0.55 8.46 8.31 1auwA1 SER 218 HA 0.03 0.08 0.41 -0.75 4.49 4.26 1auwA1 SER 218 HB2 0.02 0.03 0.10 -0.04 3.95 4.05 1auwA1 SER 218 HB3 0.02 0.05 0.13 -0.04 3.93 4.10 1auwA1 GLU 219 H 0.04 0.54 -0.12 -0.55 8.60 8.51 1auwA1 GLU 219 HA 0.02 0.02 0.41 -0.75 4.29 3.98 1auwA1 GLU 219 HB2 0.05 0.05 0.20 -0.04 2.09 2.36 1auwA1 GLU 219 HB3 0.04 -0.06 0.03 -0.04 1.99 1.96 1auwA1 GLU 219 HG2 0.02 0.16 0.10 -0.04 2.34 2.58 1auwA1 GLU 219 HG3 0.02 -0.09 0.03 -0.04 2.34 2.26 1auwA1 LEU 220 H 0.11 0.53 -0.14 -0.55 8.37 8.31 1auwA1 LEU 220 HA 0.03 0.09 0.53 -0.75 4.35 4.24 1auwA1 LEU 220 HB2 0.41 0.03 0.04 -0.04 1.64 2.09 1auwA1 LEU 220 HB3 0.22 -0.05 0.07 -0.04 1.64 1.84 1auwA1 LEU 220 HG 0.12 0.03 0.01 -0.04 1.64 1.76 1auwA1 LEU 220 HD13 0.19 -0.04 -0.02 -0.04 0.93 1.02 1auwA1 LEU 220 HD23 0.08 0.02 -0.17 -0.04 0.89 0.78 1auwA1 GLU 221 H 0.04 0.26 -0.55 -0.55 8.60 7.80 1auwA1 GLU 221 HA -0.01 0.06 0.30 -0.75 4.29 3.89 1auwA1 GLU 221 HB2 -0.13 0.16 0.02 -0.04 2.09 2.10 1auwA1 GLU 221 HB3 -0.09 -0.07 0.20 -0.04 1.99 1.99 1auwA1 GLU 221 HG2 -0.03 -0.01 0.02 -0.04 2.34 2.28 1auwA1 GLU 221 HG3 -0.03 0.11 -0.20 -0.04 2.34 2.18 1auwA1 PHE 222 H 0.19 0.43 0.02 -0.55 8.34 8.43 1auwA1 PHE 222 HA -0.03 0.13 0.64 -0.75 4.62 4.61 1auwA1 PHE 222 HB2 -0.02 -0.06 0.06 -0.04 3.15 3.09 1auwA1 PHE 222 HB3 -0.03 0.01 -0.07 -0.04 3.06 2.94 1auwA1 PHE 222 HD2 -0.04 -0.07 -0.32 -0.04 7.28 6.82 1auwA1 PHE 222 HE2 -0.06 0.07 -0.05 -0.04 7.38 7.30 1auwA1 PHE 222 HZ -0.07 -0.05 -0.03 -0.04 7.32 7.13 1auwA1 ALA 223 H 0.13 0.28 0.22 -0.55 8.40 8.49 1auwA1 ALA 223 HA 0.04 0.07 0.47 -0.75 4.34 4.16 1auwA1 ALA 223 HB3 0.03 0.03 0.14 -0.04 1.41 1.58 1auwA1 SER 224 H 0.10 0.29 0.12 -0.55 8.46 8.42 1auwA1 SER 224 HA 0.02 0.14 0.53 -0.75 4.49 4.43 1auwA1 SER 224 HB2 0.00 -0.08 0.14 -0.04 3.95 3.98 1auwA1 SER 224 HB3 0.02 0.10 -0.02 -0.04 3.93 3.99 1auwA1 ILE 225 H -0.01 0.20 0.13 -0.55 8.25 8.01 1auwA1 ILE 225 HA -0.09 0.13 0.90 -0.75 4.18 4.36 1auwA1 ILE 225 HB -0.02 -0.01 0.01 -0.04 1.89 1.83 1auwA1 ILE 225 HG12 -0.03 0.06 -0.15 -0.04 1.49 1.33 1auwA1 ILE 225 HG13 -0.01 -0.07 -0.32 -0.04 1.21 0.77 1auwA1 ILE 225 HG23 -0.04 0.06 -0.05 -0.04 0.93 0.86 1auwA1 ILE 225 HD13 -0.01 -0.03 -0.18 -0.04 0.88 0.63 1auwA1 SER 226 H -0.10 0.62 0.13 -0.55 8.46 8.56 1auwA1 SER 226 HA -0.04 0.00 0.41 -0.75 4.49 4.11 1auwA1 SER 226 HB2 -0.04 -0.14 -0.03 -0.04 3.95 3.70 1auwA1 SER 226 HB3 -0.09 0.11 -0.07 -0.04 3.93 3.84 1auwA1 LEU 227 H -0.01 0.09 0.15 -0.55 8.37 8.05 1auwA1 LEU 227 HA -0.01 0.17 0.46 -0.75 4.35 4.21 1auwA1 LEU 227 HB2 -0.00 -0.03 0.17 -0.04 1.64 1.73 1auwA1 LEU 227 HB3 -0.00 -0.02 -0.04 -0.04 1.64 1.54 1auwA1 LEU 227 HG -0.00 0.01 0.05 -0.04 1.64 1.65 1auwA1 LEU 227 HD13 -0.00 0.03 -0.01 -0.04 0.93 0.90 1auwA1 LEU 227 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 1auwA1 ASN 228 H -0.01 0.11 -0.03 -0.55 8.53 8.05 1auwA1 ASN 228 HA -0.00 0.21 0.88 -0.75 4.76 5.10 1auwA1 ASN 228 HB2 0.00 0.14 -0.16 -0.04 2.88 2.82 1auwA1 ASN 228 HB3 0.01 -0.05 0.08 -0.04 2.79 2.78 1auwA1 ASN 228 HD21 0.01 0.03 0.03 -0.04 7.03 7.05 1auwA1 ASN 228 HD22 0.00 0.12 0.03 -0.04 7.74 7.86 1auwA1 SER 229 H -0.00 0.26 0.11 -0.55 8.46 8.28 1auwA1 SER 229 HA -0.01 0.07 0.32 -0.75 4.49 4.12 1auwA1 SER 229 HB2 0.00 0.06 -0.14 -0.04 3.95 3.83 1auwA1 SER 229 HB3 -0.00 0.01 0.01 -0.04 3.93 3.91 1auwA1 MET 230 H 0.01 0.08 -0.06 -0.55 8.47 7.96 1auwA1 MET 230 HA 0.03 0.10 0.46 -0.75 4.52 4.35 1auwA1 MET 230 HB2 0.01 -0.05 0.09 -0.04 2.15 2.16 1auwA1 MET 230 HB3 0.02 0.02 0.02 -0.04 2.03 2.05 1auwA1 MET 230 HG2 0.02 -0.03 0.03 -0.04 2.63 2.60 1auwA1 MET 230 HG3 0.01 0.11 0.08 -0.04 2.56 2.72 1auwA1 MET 230 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 1auwA1 ASP 231 H 0.01 0.05 -0.23 -0.55 8.40 7.69 1auwA1 ASP 231 HA 0.03 0.09 0.40 -0.75 4.63 4.40 1auwA1 ASP 231 HB2 0.02 0.01 0.07 -0.04 2.71 2.76 1auwA1 ASP 231 HB3 0.01 0.01 0.12 -0.04 2.70 2.80 1auwA1 ALA 232 H 0.01 0.58 -0.06 -0.55 8.40 8.39 1auwA1 ALA 232 HA 0.02 0.02 0.35 -0.75 4.34 3.97 1auwA1 ALA 232 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.40 1auwA1 ILE 233 H 0.03 0.34 -0.39 -0.55 8.25 7.68 1auwA1 ILE 233 HA 0.06 0.05 0.46 -0.75 4.18 4.00 1auwA1 ILE 233 HB 0.06 0.09 0.09 -0.04 1.89 2.09 1auwA1 ILE 233 HG12 0.01 0.23 -0.03 -0.04 1.49 1.65 1auwA1 ILE 233 HG13 0.00 -0.03 -0.36 -0.04 1.21 0.78 1auwA1 ILE 233 HG23 0.12 0.01 -0.12 -0.04 0.93 0.90 1auwA1 ILE 233 HD13 -0.01 -0.08 -0.36 -0.04 0.88 0.39 1auwA1 SER 234 H 0.06 0.34 -0.06 -0.55 8.46 8.25 1auwA1 SER 234 HA 0.07 0.16 0.97 -0.75 4.49 4.94 1auwA1 SER 234 HB2 0.00 0.03 0.12 -0.04 3.95 4.06 1auwA1 SER 234 HB3 0.04 -0.05 -0.14 -0.04 3.93 3.75 1auwA1 GLU 235 H 0.07 0.59 0.03 -0.55 8.60 8.75 1auwA1 GLU 235 HA 0.03 0.08 0.74 -0.75 4.29 4.39 1auwA1 GLU 235 HB2 0.07 -0.20 0.11 -0.04 2.09 2.03 1auwA1 GLU 235 HB3 0.05 0.01 0.13 -0.04 1.99 2.14 1auwA1 GLU 235 HG2 0.07 -0.08 -0.13 -0.04 2.34 2.16 1auwA1 GLU 235 HG3 0.13 0.18 0.13 -0.04 2.34 2.73 1auwA1 ARG 236 H -0.02 0.18 0.14 -0.55 8.46 8.21 1auwA1 ARG 236 HA -0.32 0.23 0.80 -0.75 4.34 4.30 1auwA1 ARG 236 HB2 -0.12 0.07 0.09 -0.04 1.90 1.90 1auwA1 ARG 236 HB3 -0.27 -0.12 0.22 -0.04 1.80 1.59 1auwA1 ARG 236 HG2 -0.06 0.15 -0.29 -0.04 1.67 1.43 1auwA1 ARG 236 HG3 -0.11 0.00 0.02 -0.04 1.67 1.54 1auwA1 ARG 236 HD2 -0.12 -0.06 0.04 -0.04 3.22 3.05 1auwA1 ARG 236 HD3 -0.42 -0.11 0.12 -0.04 3.22 2.77 1auwA1 ASP 237 H 0.04 0.20 -0.03 -0.55 8.40 8.06 1auwA1 ASP 237 HA -0.01 0.09 0.48 -0.75 4.63 4.44 1auwA1 ASP 237 HB2 0.11 0.04 0.08 -0.04 2.71 2.90 1auwA1 ASP 237 HB3 0.07 0.06 -0.02 -0.04 2.70 2.76 1auwA1 PHE 238 H 0.31 0.17 -0.19 -0.55 8.34 8.09 1auwA1 PHE 238 HA 0.06 0.09 0.28 -0.75 4.62 4.30 1auwA1 PHE 238 HB2 0.05 0.05 0.01 -0.04 3.15 3.22 1auwA1 PHE 238 HB3 0.04 0.11 0.00 -0.04 3.06 3.17 1auwA1 PHE 238 HD2 0.03 -0.03 -0.14 -0.04 7.28 7.09 1auwA1 PHE 238 HE2 0.02 0.12 -0.02 -0.04 7.38 7.45 1auwA1 PHE 238 HZ 0.02 -0.01 0.05 -0.04 7.32 7.34 1auwA1 VAL 239 H -0.63 0.18 -0.60 -0.55 8.24 6.64 1auwA1 VAL 239 HA -0.01 0.09 0.54 -0.75 4.13 4.00 1auwA1 VAL 239 HB -0.33 0.17 0.15 -0.04 2.12 2.07 1auwA1 VAL 239 HG13 -0.07 -0.01 -0.07 -0.04 0.97 0.78 1auwA1 VAL 239 HG23 -0.83 -0.02 -0.02 -0.04 0.95 0.05 1auwA1 VAL 240 H -0.11 0.44 0.08 -0.55 8.24 8.10 1auwA1 VAL 240 HA -0.02 0.04 0.37 -0.75 4.13 3.76 1auwA1 VAL 240 HB -0.01 0.03 0.19 -0.04 2.12 2.29 1auwA1 VAL 240 HG13 -0.01 -0.00 -0.08 -0.04 0.97 0.84 1auwA1 VAL 240 HG23 -0.06 0.05 0.02 -0.04 0.95 0.91 1auwA1 GLU 241 H 0.05 0.75 -0.08 -0.55 8.60 8.78 1auwA1 GLU 241 HA 0.07 0.01 0.35 -0.75 4.29 3.97 1auwA1 GLU 241 HB2 0.13 0.07 0.05 -0.04 2.09 2.30 1auwA1 GLU 241 HB3 0.12 0.00 -0.12 -0.04 1.99 1.96 1auwA1 GLU 241 HG2 0.07 -0.03 -0.00 -0.04 2.34 2.33 1auwA1 GLU 241 HG3 0.07 0.02 -0.03 -0.04 2.34 2.36 1auwA1 PHE 242 H 0.27 0.42 -0.24 -0.55 8.34 8.23 1auwA1 PHE 242 HA 0.22 0.01 0.43 -0.75 4.62 4.53 1auwA1 PHE 242 HB2 0.13 0.07 0.15 -0.04 3.15 3.46 1auwA1 PHE 242 HB3 0.09 0.11 0.22 -0.04 3.06 3.44 1auwA1 PHE 242 HD2 0.15 0.02 -0.00 -0.04 7.28 7.40 1auwA1 PHE 242 HE2 0.20 0.00 -0.02 -0.04 7.38 7.52 1auwA1 PHE 242 HZ 0.15 -0.01 -0.15 -0.04 7.32 7.27 1auwA1 LEU 243 H 0.10 0.65 -0.19 -0.55 8.37 8.38 1auwA1 LEU 243 HA -0.32 -0.01 0.40 -0.75 4.35 3.67 1auwA1 LEU 243 HB2 -0.02 0.11 0.12 -0.04 1.64 1.81 1auwA1 LEU 243 HB3 -0.07 -0.07 0.00 -0.04 1.64 1.46 1auwA1 LEU 243 HG 0.14 0.19 0.02 -0.04 1.64 1.95 1auwA1 LEU 243 HD13 -0.02 -0.03 -0.22 -0.04 0.93 0.62 1auwA1 LEU 243 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.74 1auwA1 SER 244 H 0.01 0.59 -0.13 -0.55 8.46 8.38 1auwA1 SER 244 HA -0.02 -0.01 0.49 -0.75 4.49 4.20 1auwA1 SER 244 HB2 0.02 0.06 0.10 -0.04 3.95 4.09 1auwA1 SER 244 HB3 0.05 0.09 0.18 -0.04 3.93 4.21 1auwA1 PHE 245 H 0.13 0.74 -0.05 -0.55 8.34 8.60 1auwA1 PHE 245 HA -0.05 -0.02 0.39 -0.75 4.62 4.19 1auwA1 PHE 245 HB2 0.00 -0.04 0.03 -0.04 3.15 3.09 1auwA1 PHE 245 HB3 -0.04 0.17 0.21 -0.04 3.06 3.36 1auwA1 PHE 245 HD2 -0.09 0.05 0.05 -0.04 7.28 7.25 1auwA1 PHE 245 HE2 0.06 -0.01 -0.08 -0.04 7.38 7.31 1auwA1 PHE 245 HZ 0.05 0.00 -0.09 -0.04 7.32 7.24 1auwA1 ALA 246 H -0.39 0.64 -0.09 -0.55 8.40 8.02 1auwA1 ALA 246 HA -0.97 -0.00 0.40 -0.75 4.34 3.01 1auwA1 ALA 246 HB3 -0.54 0.02 0.09 -0.04 1.41 0.94 1auwA1 THR 247 H -0.22 0.52 -0.29 -0.55 8.28 7.75 1auwA1 THR 247 HA -0.13 0.02 0.50 -0.75 4.39 4.03 1auwA1 THR 247 HB -0.05 0.09 0.18 -0.04 4.32 4.50 1auwA1 THR 247 HG23 0.04 -0.02 -0.03 -0.04 1.22 1.17 1auwA1 LEU 248 H -0.19 0.56 -0.04 -0.55 8.37 8.16 1auwA1 LEU 248 HA -0.25 0.00 0.40 -0.75 4.35 3.75 1auwA1 LEU 248 HB2 -0.13 0.18 0.19 -0.04 1.64 1.84 1auwA1 LEU 248 HB3 -0.21 0.03 -0.01 -0.04 1.64 1.41 1auwA1 LEU 248 HG -0.10 -0.01 0.04 -0.04 1.64 1.53 1auwA1 LEU 248 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.87 1auwA1 LEU 248 HD23 -0.30 -0.02 0.04 -0.04 0.89 0.57 1auwA1 LEU 249 H -0.39 0.54 -0.20 -0.55 8.37 7.78 1auwA1 LEU 249 HA -0.19 -0.01 0.42 -0.75 4.35 3.83 1auwA1 LEU 249 HB2 -0.44 0.02 0.11 -0.04 1.64 1.30 1auwA1 LEU 249 HB3 -0.49 0.16 0.17 -0.04 1.64 1.43 1auwA1 LEU 249 HG -0.14 -0.01 -0.22 -0.04 1.64 1.22 1auwA1 LEU 249 HD13 0.00 -0.02 0.06 -0.04 0.93 0.93 1auwA1 LEU 249 HD23 -0.15 0.00 -0.03 -0.04 0.89 0.68 1auwA1 MET 250 H -0.23 0.49 -0.26 -0.55 8.47 7.92 1auwA1 MET 250 HA -0.11 -0.01 0.40 -0.75 4.52 4.05 1auwA1 MET 250 HB2 -0.12 0.15 0.19 -0.04 2.15 2.33 1auwA1 MET 250 HB3 -0.08 -0.10 0.01 -0.04 2.03 1.81 1auwA1 MET 250 HG2 -0.17 0.25 0.10 -0.04 2.63 2.78 1auwA1 MET 250 HG3 -0.10 -0.00 -0.01 -0.04 2.56 2.41 1auwA1 MET 250 HE3 -0.05 -0.05 -0.11 -0.04 2.10 1.84 1auwA1 ILE 251 H -0.21 0.44 -0.21 -0.55 8.25 7.72 1auwA1 ILE 251 HA -0.10 0.00 0.47 -0.75 4.18 3.79 1auwA1 ILE 251 HB -0.27 0.16 0.23 -0.04 1.89 1.97 1auwA1 ILE 251 HG12 -0.16 0.25 0.03 -0.04 1.49 1.56 1auwA1 ILE 251 HG13 -0.15 -0.04 0.00 -0.04 1.21 0.98 1auwA1 ILE 251 HG23 -0.06 -0.02 -0.06 -0.04 0.93 0.74 1auwA1 ILE 251 HD13 -0.14 -0.02 -0.01 -0.04 0.88 0.67 1auwA1 HIS 252 H -0.28 0.55 -0.12 -0.55 8.41 8.01 1auwA1 HIS 252 HA -0.03 0.00 0.36 -0.75 4.63 4.22 1auwA1 HIS 252 HB2 -0.05 0.19 0.18 -0.04 3.26 3.54 1auwA1 HIS 252 HB3 -0.02 -0.05 0.02 -0.04 3.20 3.11 1auwA1 HIS 252 HD2 -0.03 -0.05 -0.05 -0.04 6.97 6.79 1auwA1 HIS 252 HE1 -0.01 -0.00 -0.06 -0.04 7.75 7.63 1auwA1 LEU 253 H -0.01 0.51 -0.07 -0.55 8.37 8.25 1auwA1 LEU 253 HA -0.07 -0.00 0.44 -0.75 4.35 3.97 1auwA1 LEU 253 HB2 -0.06 0.11 0.11 -0.04 1.64 1.76 1auwA1 LEU 253 HB3 -0.06 -0.06 0.02 -0.04 1.64 1.49 1auwA1 LEU 253 HG -0.04 0.21 0.05 -0.04 1.64 1.83 1auwA1 LEU 253 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.75 1auwA1 LEU 253 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 1auwA1 SER 254 H -0.05 0.67 -0.27 -0.55 8.46 8.27 1auwA1 SER 254 HA -0.05 -0.03 0.40 -0.75 4.49 4.06 1auwA1 SER 254 HB2 -0.05 -0.07 0.17 -0.04 3.95 3.96 1auwA1 SER 254 HB3 -0.06 0.18 0.20 -0.04 3.93 4.22 1auwA1 LYS 255 H -0.01 0.45 -0.27 -0.55 8.42 8.04 1auwA1 LYS 255 HA -0.01 0.01 0.50 -0.75 4.32 4.07 1auwA1 LYS 255 HB2 0.03 0.03 0.11 -0.04 1.87 2.01 1auwA1 LYS 255 HB3 0.07 0.22 0.21 -0.04 1.79 2.26 1auwA1 LYS 255 HG2 0.13 -0.04 -0.15 -0.04 1.46 1.36 1auwA1 LYS 255 HG3 0.03 -0.04 0.03 -0.04 1.46 1.44 1auwA1 LYS 255 HD2 0.04 0.00 -0.01 -0.04 1.69 1.69 1auwA1 LYS 255 HD3 0.05 0.02 -0.02 -0.04 1.68 1.69 1auwA1 LYS 255 HE2 -0.08 0.01 -0.03 -0.04 2.99 2.85 1auwA1 LYS 255 HE3 -0.05 -0.02 -0.04 -0.04 2.99 2.84 1auwA1 MET 256 H -0.09 0.52 -0.05 -0.55 8.47 8.30 1auwA1 MET 256 HA -0.44 0.02 0.46 -0.75 4.52 3.81 1auwA1 MET 256 HB2 -0.49 0.07 0.13 -0.04 2.15 1.82 1auwA1 MET 256 HB3 -0.24 0.10 0.17 -0.04 2.03 2.02 1auwA1 MET 256 HG2 -0.31 -0.05 -0.09 -0.04 2.63 2.14 1auwA1 MET 256 HG3 -1.06 -0.02 0.04 -0.04 2.56 1.48 1auwA1 MET 256 HE3 -0.13 0.00 -0.03 -0.04 2.10 1.89 1auwA1 ALA 257 H -0.10 0.73 -0.06 -0.55 8.40 8.42 1auwA1 ALA 257 HA -0.08 -0.03 0.37 -0.75 4.34 3.84 1auwA1 ALA 257 HB3 -0.06 0.03 0.11 -0.04 1.41 1.45 1auwA1 GLU 258 H -0.07 0.46 -0.35 -0.55 8.60 8.09 1auwA1 GLU 258 HA -0.08 -0.03 0.35 -0.75 4.29 3.77 1auwA1 GLU 258 HB2 -0.05 0.12 0.19 -0.04 2.09 2.30 1auwA1 GLU 258 HB3 -0.05 0.17 0.19 -0.04 1.99 2.26 1auwA1 GLU 258 HG2 -0.04 -0.02 0.00 -0.04 2.34 2.23 1auwA1 GLU 258 HG3 -0.08 -0.03 -0.15 -0.04 2.34 2.03 1auwA1 ASP 259 H -0.09 0.47 -0.26 -0.55 8.40 7.97 1auwA1 ASP 259 HA -0.37 -0.00 0.45 -0.75 4.63 3.95 1auwA1 ASP 259 HB2 0.04 0.13 0.20 -0.04 2.71 3.04 1auwA1 ASP 259 HB3 -0.24 -0.06 -0.00 -0.04 2.70 2.36 1auwA1 LEU 260 H -0.11 0.62 0.02 -0.55 8.37 8.35 1auwA1 LEU 260 HA -0.02 0.00 0.33 -0.75 4.35 3.91 1auwA1 LEU 260 HB2 -0.03 0.03 0.06 -0.04 1.64 1.66 1auwA1 LEU 260 HB3 0.04 -0.03 -0.02 -0.04 1.64 1.59 1auwA1 LEU 260 HG -0.02 0.24 0.04 -0.04 1.64 1.85 1auwA1 LEU 260 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 1auwA1 LEU 260 HD23 0.23 -0.02 -0.09 -0.04 0.89 0.97 1auwA1 ILE 261 H -0.10 0.64 -0.23 -0.55 8.25 8.01 1auwA1 ILE 261 HA -0.04 0.01 0.41 -0.75 4.18 3.80 1auwA1 ILE 261 HB -0.08 0.12 0.09 -0.04 1.89 1.97 1auwA1 ILE 261 HG12 -0.03 -0.07 0.04 -0.04 1.49 1.39 1auwA1 ILE 261 HG13 -0.05 0.10 0.03 -0.04 1.21 1.26 1auwA1 ILE 261 HG23 -0.06 -0.02 -0.14 -0.04 0.93 0.68 1auwA1 ILE 261 HD13 -0.04 -0.04 -0.17 -0.04 0.88 0.60 1auwA1 ILE 262 H -0.20 0.49 -0.11 -0.55 8.25 7.87 1auwA1 ILE 262 HA -0.26 0.00 0.57 -0.75 4.18 3.73 1auwA1 ILE 262 HB -0.37 0.12 0.23 -0.04 1.89 1.83 1auwA1 ILE 262 HG12 -0.19 -0.08 0.06 -0.04 1.49 1.25 1auwA1 ILE 262 HG13 -0.18 0.19 0.15 -0.04 1.21 1.33 1auwA1 ILE 262 HG23 -0.91 -0.03 -0.04 -0.04 0.93 -0.08 1auwA1 ILE 262 HD13 -0.15 -0.03 -0.00 -0.04 0.88 0.66 1auwA1 TYR 263 H -0.14 0.67 -0.04 -0.55 8.29 8.23 1auwA1 TYR 263 HA -0.39 -0.01 0.33 -0.75 4.56 3.74 1auwA1 TYR 263 HB2 0.02 0.10 0.04 -0.04 3.06 3.18 1auwA1 TYR 263 HB3 0.16 -0.11 -0.00 -0.04 2.98 2.98 1auwA1 TYR 263 HD2 -0.20 -0.08 -0.12 -0.04 7.15 6.71 1auwA1 TYR 263 HE2 -0.53 -0.04 -0.05 -0.04 6.85 6.19 1auwA1 SER 264 H -0.01 0.31 -0.53 -0.55 8.46 7.69 1auwA1 SER 264 HA 0.04 0.22 0.95 -0.75 4.49 4.95 1auwA1 SER 264 HB2 0.03 -0.07 0.21 -0.04 3.95 4.08 1auwA1 SER 264 HB3 0.05 -0.07 -0.03 -0.04 3.93 3.84 1auwA1 THR 265 H -0.06 0.40 -0.23 -0.55 8.28 7.84 1auwA1 THR 265 HA -0.00 0.09 0.57 -0.75 4.39 4.29 1auwA1 THR 265 HB 0.03 -0.13 0.21 -0.04 4.32 4.38 1auwA1 THR 265 HG23 -0.07 0.06 0.21 -0.04 1.22 1.38 1auwA1 SER 266 H 0.01 0.14 0.23 -0.55 8.46 8.29 1auwA1 SER 266 HA 0.00 0.17 0.47 -0.75 4.49 4.38 1auwA1 SER 266 HB2 0.00 0.03 0.11 -0.04 3.95 4.04 1auwA1 SER 266 HB3 0.00 0.06 0.16 -0.04 3.93 4.11 1auwA1 GLU 267 H 0.04 -0.05 -0.26 -0.55 8.60 7.79 1auwA1 GLU 267 HA -0.02 0.10 0.38 -0.75 4.29 3.99 1auwA1 GLU 267 HB2 0.14 -0.06 0.07 -0.04 2.09 2.20 1auwA1 GLU 267 HB3 0.02 0.06 -0.04 -0.04 1.99 1.98 1auwA1 GLU 267 HG2 0.03 0.02 0.02 -0.04 2.34 2.37 1auwA1 GLU 267 HG3 0.00 0.04 0.01 -0.04 2.34 2.35 1auwA1 PHE 268 H 0.18 0.01 -0.22 -0.55 8.34 7.75 1auwA1 PHE 268 HA -0.41 0.12 0.66 -0.75 4.62 4.24 1auwA1 PHE 268 HB2 -0.29 0.09 0.17 -0.04 3.15 3.08 1auwA1 PHE 268 HB3 -0.98 -0.07 0.02 -0.04 3.06 1.99 1auwA1 PHE 268 HD2 -0.60 -0.08 -0.05 -0.04 7.28 6.51 1auwA1 PHE 268 HE2 -0.30 -0.03 -0.06 -0.04 7.38 6.95 1auwA1 PHE 268 HZ -0.17 0.02 -0.04 -0.04 7.32 7.09 1auwA1 GLY 269 H -0.01 0.64 0.02 -0.55 8.43 8.53 1auwA1 GLY 269 HA2 0.01 0.07 0.28 -0.51 4.01 3.86 1auwA1 GLY 269 HA3 -0.01 0.03 0.28 -0.51 4.01 3.81 1auwA1 PHE 270 H -0.04 0.34 -0.08 -0.55 8.34 8.00 1auwA1 PHE 270 HA -0.10 0.03 0.46 -0.75 4.62 4.25 1auwA1 PHE 270 HB2 -0.05 0.08 0.07 -0.04 3.15 3.21 1auwA1 PHE 270 HB3 -0.21 -0.11 0.01 -0.04 3.06 2.71 1auwA1 PHE 270 HD2 -0.51 -0.03 -0.17 -0.04 7.28 6.53 1auwA1 PHE 270 HE2 -0.08 0.05 -0.04 -0.04 7.38 7.26 1auwA1 PHE 270 HZ -0.01 -0.02 0.03 -0.04 7.32 7.28 1auwA1 LEU 271 H 0.10 0.38 0.01 -0.55 8.37 8.31 1auwA1 LEU 271 HA -0.01 0.14 0.61 -0.75 4.35 4.33 1auwA1 LEU 271 HB2 0.04 0.04 -0.04 -0.04 1.64 1.64 1auwA1 LEU 271 HB3 -0.07 0.00 -0.14 -0.04 1.64 1.39 1auwA1 LEU 271 HG 0.18 -0.01 -0.33 -0.04 1.64 1.44 1auwA1 LEU 271 HD13 0.12 0.01 -0.35 -0.04 0.93 0.66 1auwA1 LEU 271 HD23 0.32 -0.01 -0.19 -0.04 0.89 0.96 1auwA1 THR 272 H 0.03 0.63 0.31 -0.55 8.28 8.70 1auwA1 THR 272 HA 0.04 0.14 0.91 -0.75 4.39 4.73 1auwA1 THR 272 HB 0.03 -0.04 0.08 -0.04 4.32 4.34 1auwA1 THR 272 HG23 0.03 0.06 -0.00 -0.04 1.22 1.27 1auwA1 ASP 273 H 0.05 0.13 0.10 -0.55 8.40 8.14 1auwA1 ASP 273 HA 0.08 0.10 0.57 -0.75 4.63 4.62 1auwA1 ASP 273 HB2 0.07 0.01 -0.06 -0.04 2.71 2.69 1auwA1 ASP 273 HB3 0.13 -0.00 -0.04 -0.04 2.70 2.75 1auwA1 SER 274 H 0.19 0.08 0.06 -0.55 8.46 8.25 1auwA1 SER 274 HA 0.09 0.18 0.52 -0.75 4.49 4.53 1auwA1 SER 274 HB2 0.19 0.36 0.09 -0.04 3.95 4.55 1auwA1 SER 274 HB3 0.47 -0.09 0.03 -0.04 3.93 4.30 1auwA1 ASP 275 H 0.04 0.19 0.16 -0.55 8.40 8.24 1auwA1 ASP 275 HA 0.01 0.14 0.36 -0.75 4.63 4.38 1auwA1 ASP 275 HB2 -0.01 -0.03 0.09 -0.04 2.71 2.72 1auwA1 ASP 275 HB3 -0.02 0.03 0.03 -0.04 2.70 2.70 1auwA1 ALA 276 H -0.07 0.05 -0.16 -0.55 8.40 7.67 1auwA1 ALA 276 HA -0.21 0.13 0.48 -0.75 4.34 3.98 1auwA1 ALA 276 HB3 -0.45 0.01 0.04 -0.04 1.41 0.97 1auwA1 PHE 277 H 0.01 0.21 -0.59 -0.55 8.34 7.41 1auwA1 PHE 277 HA 0.01 0.21 0.86 -0.75 4.62 4.94 1auwA1 PHE 277 HB2 0.02 -0.01 0.02 -0.04 3.15 3.13 1auwA1 PHE 277 HB3 0.01 -0.10 0.16 -0.04 3.06 3.08 1auwA1 PHE 277 HD2 0.01 -0.05 -0.07 -0.04 7.28 7.13 1auwA1 PHE 277 HE2 0.01 0.04 -0.07 -0.04 7.38 7.32 1auwA1 PHE 277 HZ 0.01 0.04 -0.04 -0.04 7.32 7.29 1auwA1 SER 278 H 0.01 0.46 -0.20 -0.55 8.46 8.19 1auwA1 SER 278 HA 0.05 -0.05 0.73 -0.75 4.49 4.46 1auwA1 SER 278 HB2 0.04 0.00 -0.07 -0.04 3.95 3.87 1auwA1 SER 278 HB3 0.07 -0.05 -0.21 -0.04 3.93 3.70 1auwA1 THR 279 H 0.02 0.44 0.34 -0.55 8.28 8.53 1auwA1 THR 279 HA -0.00 0.20 1.02 -0.75 4.39 4.85 1auwA1 THR 279 HB 0.00 0.09 0.10 -0.04 4.32 4.47 1auwA1 THR 279 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.11 1auwA1 GLY 280 H 0.00 0.11 0.14 -0.55 8.43 8.13 1auwA1 GLY 280 HA2 0.01 0.57 1.09 -0.51 4.01 5.17 1auwA1 GLY 280 HA3 0.00 0.02 0.36 -0.51 4.01 3.89 1auwA1 SER 281 H 0.00 0.44 0.22 -0.55 8.46 8.58 1auwA1 SER 281 HA 0.00 0.15 0.88 -0.75 4.49 4.77 1auwA1 SER 281 HB2 0.00 0.11 -0.09 -0.04 3.95 3.93 1auwA1 SER 281 HB3 0.00 0.05 0.15 -0.04 3.93 4.09 1auwA1 SER 282 H 0.00 0.19 0.14 -0.55 8.46 8.24 1auwA1 SER 282 HA 0.00 0.15 0.48 -0.75 4.49 4.36 1auwA1 SER 282 HB2 -0.00 0.05 0.04 -0.04 3.95 4.00 1auwA1 SER 282 HB3 -0.00 0.03 0.09 -0.04 3.93 4.02 1auwA1 LEU 283 H 0.00 -0.00 -0.11 -0.55 8.37 7.71 1auwA1 LEU 283 HA 0.00 0.18 0.63 -0.75 4.35 4.41 1auwA1 LEU 283 HB2 0.00 -0.01 -0.01 -0.04 1.64 1.58 1auwA1 LEU 283 HB3 0.00 0.04 0.08 -0.04 1.64 1.72 1auwA1 LEU 283 HG 0.00 -0.08 0.02 -0.04 1.64 1.54 1auwA1 LEU 283 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1auwA1 LEU 283 HD23 0.00 0.02 -0.08 -0.04 0.89 0.79 1auwA1 MET 284 H 0.00 -0.02 -0.53 -0.55 8.47 7.38 1auwA1 MET 284 HA 0.00 0.22 0.76 -0.75 4.52 4.75 1auwA1 MET 284 HB2 0.00 -0.05 0.13 -0.04 2.15 2.20 1auwA1 MET 284 HB3 0.00 -0.05 0.10 -0.04 2.03 2.04 1auwA1 MET 284 HG2 0.00 0.11 0.00 -0.04 2.63 2.70 1auwA1 MET 284 HG3 0.00 -0.07 -0.38 -0.04 2.56 2.07 1auwA1 MET 284 HE3 0.00 0.00 -0.02 -0.04 2.10 2.04 1auwA1 PRO 285 HA 0.00 0.15 0.51 -0.51 4.44 4.59 1auwA1 PRO 285 HB2 0.00 0.03 0.00 -0.04 2.28 2.27 1auwA1 PRO 285 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 1auwA1 PRO 285 HG2 0.00 -0.01 0.02 -0.04 2.03 2.00 1auwA1 PRO 285 HG3 0.00 0.06 0.02 -0.04 2.03 2.07 1auwA1 PRO 285 HD2 0.00 0.13 0.08 -0.04 3.68 3.84 1auwA1 PRO 285 HD3 0.00 0.23 -0.20 -0.04 3.65 3.64 1auwA1 GLN 286 H 0.00 0.06 -0.32 -0.55 8.47 7.67 1auwA1 GLN 286 HA 0.01 0.24 0.78 -0.75 4.36 4.64 1auwA1 GLN 286 HB2 0.00 0.02 0.10 -0.04 2.15 2.23 1auwA1 GLN 286 HB3 0.00 0.04 0.04 -0.04 2.02 2.06 1auwA1 GLN 286 HG2 0.00 0.03 -0.01 -0.04 2.40 2.39 1auwA1 GLN 286 HG3 0.00 -0.03 -0.00 -0.04 2.39 2.32 1auwA1 GLN 286 HE21 0.00 -0.01 -0.09 -0.04 6.97 6.83 1auwA1 GLN 286 HE22 0.00 0.02 -0.07 -0.04 7.69 7.60 1auwA1 LYS 287 H 0.00 0.33 -0.31 -0.55 8.42 7.89 1auwA1 LYS 287 HA 0.01 0.12 0.74 -0.75 4.32 4.44 1auwA1 LYS 287 HB2 0.00 -0.06 0.07 -0.04 1.87 1.84 1auwA1 LYS 287 HB3 0.00 0.03 0.23 -0.04 1.79 2.02 1auwA1 LYS 287 HG2 0.00 0.02 -0.20 -0.04 1.46 1.24 1auwA1 LYS 287 HG3 0.00 0.01 -0.02 -0.04 1.46 1.41 1auwA1 LYS 287 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 1auwA1 LYS 287 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 1auwA1 LYS 287 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1auwA1 LYS 287 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1auwA1 LYS 288 H 0.01 0.29 0.08 -0.55 8.42 8.24 1auwA1 LYS 288 HA 0.01 0.25 0.95 -0.75 4.32 4.78 1auwA1 LYS 288 HB2 0.02 0.05 0.13 -0.04 1.87 2.03 1auwA1 LYS 288 HB3 0.03 -0.05 -0.06 -0.04 1.79 1.67 1auwA1 LYS 288 HG2 0.02 0.02 -0.20 -0.04 1.46 1.25 1auwA1 LYS 288 HG3 0.02 0.03 -0.23 -0.04 1.46 1.24 1auwA1 LYS 288 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.62 1auwA1 LYS 288 HD3 0.03 -0.02 -0.17 -0.04 1.68 1.48 1auwA1 LYS 288 HE2 0.02 -0.05 -0.15 -0.04 2.99 2.77 1auwA1 LYS 288 HE3 0.02 0.02 -0.08 -0.04 2.99 2.91 1auwA1 ASN 289 H 0.01 0.80 0.28 -0.55 8.53 9.07 1auwA1 ASN 289 HA 0.01 0.15 0.60 -0.75 4.76 4.76 1auwA1 ASN 289 HB2 0.01 -0.11 0.27 -0.04 2.88 3.00 1auwA1 ASN 289 HB3 0.01 -0.02 0.04 -0.04 2.79 2.78 1auwA1 ASN 289 HD21 0.00 -0.03 -0.07 -0.04 7.03 6.89 1auwA1 ASN 289 HD22 0.00 -0.07 0.00 -0.04 7.74 7.64 1auwA1 PRO 290 HA 0.04 0.17 0.55 -0.51 4.44 4.69 1auwA1 PRO 290 HB2 0.00 -0.12 0.21 -0.04 2.28 2.33 1auwA1 PRO 290 HB3 0.01 0.13 0.11 -0.04 2.02 2.24 1auwA1 PRO 290 HG2 -0.00 -0.05 0.07 -0.04 2.03 2.00 1auwA1 PRO 290 HG3 -0.01 0.11 0.11 -0.04 2.03 2.20 1auwA1 PRO 290 HD2 0.00 0.04 0.22 -0.04 3.68 3.90 1auwA1 PRO 290 HD3 0.01 0.38 0.32 -0.04 3.65 4.31 1auwA1 ASP 291 H 0.03 0.53 0.00 -0.55 8.40 8.41 1auwA1 ASP 291 HA 0.02 0.02 0.26 -0.75 4.63 4.17 1auwA1 ASP 291 HB2 0.03 0.05 -0.00 -0.04 2.71 2.75 1auwA1 ASP 291 HB3 0.02 0.02 -0.08 -0.04 2.70 2.62 1auwA1 SER 292 H 0.08 0.38 -0.15 -0.55 8.46 8.22 1auwA1 SER 292 HA 0.08 0.05 0.36 -0.75 4.49 4.22 1auwA1 SER 292 HB2 0.12 -0.01 -0.00 -0.04 3.95 4.02 1auwA1 SER 292 HB3 0.28 0.04 0.12 -0.04 3.93 4.33 1auwA1 LEU 293 H 0.02 0.21 -0.18 -0.55 8.37 7.88 1auwA1 LEU 293 HA -0.02 0.04 0.41 -0.75 4.35 4.02 1auwA1 LEU 293 HB2 -0.01 0.13 0.11 -0.04 1.64 1.83 1auwA1 LEU 293 HB3 -0.03 0.00 0.05 -0.04 1.64 1.61 1auwA1 LEU 293 HG -0.00 -0.04 0.02 -0.04 1.64 1.58 1auwA1 LEU 293 HD13 -0.01 0.02 -0.08 -0.04 0.93 0.82 1auwA1 LEU 293 HD23 -0.05 -0.00 -0.03 -0.04 0.89 0.77 1auwA1 GLU 294 H 0.00 0.50 -0.13 -0.55 8.60 8.43 1auwA1 GLU 294 HA -0.02 0.04 0.47 -0.75 4.29 4.03 1auwA1 GLU 294 HB2 0.00 0.09 0.06 -0.04 2.09 2.19 1auwA1 GLU 294 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.93 1auwA1 GLU 294 HG2 -0.02 -0.03 -0.03 -0.04 2.34 2.23 1auwA1 GLU 294 HG3 -0.00 0.27 -0.02 -0.04 2.34 2.55 1auwA1 LEU 295 H 0.01 0.50 -0.20 -0.55 8.37 8.13 1auwA1 LEU 295 HA 0.00 0.01 0.42 -0.75 4.35 4.03 1auwA1 LEU 295 HB2 0.02 0.16 0.17 -0.04 1.64 1.95 1auwA1 LEU 295 HB3 0.01 -0.05 0.00 -0.04 1.64 1.56 1auwA1 LEU 295 HG 0.02 0.28 0.06 -0.04 1.64 1.96 1auwA1 LEU 295 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 1auwA1 LEU 295 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.80 1auwA1 ILE 296 H -0.01 0.49 -0.09 -0.55 8.25 8.08 1auwA1 ILE 296 HA -0.02 -0.00 0.33 -0.75 4.18 3.73 1auwA1 ILE 296 HB -0.03 0.10 0.17 -0.04 1.89 2.08 1auwA1 ILE 296 HG12 -0.03 -0.04 0.06 -0.04 1.49 1.44 1auwA1 ILE 296 HG13 -0.01 0.15 0.09 -0.04 1.21 1.39 1auwA1 ILE 296 HG23 -0.05 -0.01 -0.21 -0.04 0.93 0.61 1auwA1 ILE 296 HD13 -0.05 -0.03 -0.08 -0.04 0.88 0.67 1auwA1 ARG 297 H -0.03 0.56 -0.20 -0.55 8.46 8.24 1auwA1 ARG 297 HA -0.04 -0.00 0.41 -0.75 4.34 3.96 1auwA1 ARG 297 HB2 -0.04 0.04 0.14 -0.04 1.90 2.00 1auwA1 ARG 297 HB3 -0.03 0.09 0.18 -0.04 1.80 2.01 1auwA1 ARG 297 HG2 -0.03 -0.04 -0.16 -0.04 1.67 1.40 1auwA1 ARG 297 HG3 -0.04 -0.03 0.10 -0.04 1.67 1.66 1auwA1 ARG 297 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.11 1auwA1 ARG 297 HD3 -0.04 0.01 -0.01 -0.04 3.22 3.14 1auwA1 SER 298 H -0.02 0.59 -0.15 -0.55 8.46 8.34 1auwA1 SER 298 HA -0.01 -0.01 0.46 -0.75 4.49 4.16 1auwA1 SER 298 HB2 -0.00 -0.09 0.10 -0.04 3.95 3.91 1auwA1 SER 298 HB3 -0.01 0.02 0.13 -0.04 3.93 4.03 1auwA1 LYS 299 H -0.02 0.50 -0.38 -0.55 8.42 7.96 1auwA1 LYS 299 HA -0.01 -0.02 0.44 -0.75 4.32 3.98 1auwA1 LYS 299 HB2 -0.02 0.20 0.10 -0.04 1.87 2.11 1auwA1 LYS 299 HB3 -0.02 -0.10 0.11 -0.04 1.79 1.74 1auwA1 LYS 299 HG2 -0.01 0.47 0.05 -0.04 1.46 1.93 1auwA1 LYS 299 HG3 -0.01 -0.06 -0.01 -0.04 1.46 1.34 1auwA1 LYS 299 HD2 -0.00 -0.06 0.01 -0.04 1.69 1.61 1auwA1 LYS 299 HD3 -0.00 -0.05 -0.13 -0.04 1.68 1.45 1auwA1 LYS 299 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 1auwA1 LYS 299 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1auwA1 ALA 300 H -0.02 0.47 -0.49 -0.55 8.40 7.82 1auwA1 ALA 300 HA -0.04 0.04 0.45 -0.75 4.34 4.03 1auwA1 ALA 300 HB3 -0.05 0.04 0.08 -0.04 1.41 1.43 1auwA1 GLY 301 H 0.00 0.30 -0.03 -0.55 8.43 8.15 1auwA1 GLY 301 HA2 0.12 0.03 0.39 -0.51 4.01 4.04 1auwA1 GLY 301 HA3 0.05 0.09 0.33 -0.51 4.01 3.97 1auwA1 ARG 302 H 0.01 0.36 -0.17 -0.55 8.46 8.10 1auwA1 ARG 302 HA 0.00 0.02 0.33 -0.75 4.34 3.93 1auwA1 ARG 302 HB2 0.00 0.04 0.09 -0.04 1.90 1.99 1auwA1 ARG 302 HB3 -0.00 0.09 0.10 -0.04 1.80 1.95 1auwA1 ARG 302 HG2 -0.01 -0.02 -0.17 -0.04 1.67 1.44 1auwA1 ARG 302 HG3 -0.00 -0.02 0.01 -0.04 1.67 1.61 1auwA1 ARG 302 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 1auwA1 ARG 302 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 1auwA1 VAL 303 H 0.00 0.54 -0.24 -0.55 8.24 7.99 1auwA1 VAL 303 HA -0.03 0.01 0.50 -0.75 4.13 3.86 1auwA1 VAL 303 HB -0.04 0.11 0.16 -0.04 2.12 2.31 1auwA1 VAL 303 HG13 -0.12 -0.02 -0.17 -0.04 0.97 0.63 1auwA1 VAL 303 HG23 -0.05 0.03 0.06 -0.04 0.95 0.95 1auwA1 PHE 304 H 0.13 0.70 -0.02 -0.55 8.34 8.59 1auwA1 PHE 304 HA -0.07 -0.02 0.42 -0.75 4.62 4.19 1auwA1 PHE 304 HB2 -0.07 0.03 0.13 -0.04 3.15 3.20 1auwA1 PHE 304 HB3 -0.05 0.10 0.22 -0.04 3.06 3.28 1auwA1 PHE 304 HD2 -0.05 0.01 0.02 -0.04 7.28 7.22 1auwA1 PHE 304 HE2 -0.03 0.00 -0.03 -0.04 7.38 7.28 1auwA1 PHE 304 HZ -0.03 0.01 -0.03 -0.04 7.32 7.23 1auwA1 GLY 305 H -0.03 0.71 -0.16 -0.55 8.43 8.40 1auwA1 GLY 305 HA2 -0.37 -0.04 0.34 -0.51 4.01 3.43 1auwA1 GLY 305 HA3 -0.13 0.09 0.29 -0.51 4.01 3.76 1auwA1 ARG 306 H -0.10 0.40 -0.35 -0.55 8.46 7.85 1auwA1 ARG 306 HA -0.10 0.00 0.48 -0.75 4.34 3.97 1auwA1 ARG 306 HB2 -0.06 0.18 0.20 -0.04 1.90 2.18 1auwA1 ARG 306 HB3 -0.05 -0.09 0.09 -0.04 1.80 1.72 1auwA1 ARG 306 HG2 -0.04 0.23 0.13 -0.04 1.67 1.94 1auwA1 ARG 306 HG3 -0.02 -0.02 0.10 -0.04 1.67 1.70 1auwA1 ARG 306 HD2 -0.06 -0.08 0.07 -0.04 3.22 3.11 1auwA1 ARG 306 HD3 -0.07 -0.03 -0.06 -0.04 3.22 3.02 1auwA1 LEU 307 H -0.15 0.45 -0.11 -0.55 8.37 8.02 1auwA1 LEU 307 HA -0.08 -0.02 0.38 -0.75 4.35 3.87 1auwA1 LEU 307 HB2 -0.05 0.06 0.06 -0.04 1.64 1.67 1auwA1 LEU 307 HB3 -0.15 0.18 0.24 -0.04 1.64 1.87 1auwA1 LEU 307 HG -0.04 -0.03 -0.23 -0.04 1.64 1.30 1auwA1 LEU 307 HD13 -0.03 -0.04 -0.06 -0.04 0.93 0.77 1auwA1 LEU 307 HD23 0.11 0.00 -0.01 -0.04 0.89 0.95 1auwA1 ALA 308 H -0.45 0.62 -0.01 -0.55 8.40 8.01 1auwA1 ALA 308 HA -0.19 -0.01 0.38 -0.75 4.34 3.76 1auwA1 ALA 308 HB3 -0.50 0.02 0.06 -0.04 1.41 0.95 1auwA1 SER 309 H -0.18 0.51 -0.24 -0.55 8.46 8.00 1auwA1 SER 309 HA -0.10 0.04 0.49 -0.75 4.49 4.17 1auwA1 SER 309 HB2 -0.09 -0.05 0.06 -0.04 3.95 3.82 1auwA1 SER 309 HB3 -0.11 0.09 0.12 -0.04 3.93 3.99 1auwA1 ILE 310 H -0.10 0.52 -0.07 -0.55 8.25 8.05 1auwA1 ILE 310 HA -0.08 0.03 0.48 -0.75 4.18 3.86 1auwA1 ILE 310 HB -0.08 0.13 0.13 -0.04 1.89 2.04 1auwA1 ILE 310 HG12 -0.09 0.14 0.09 -0.04 1.49 1.59 1auwA1 ILE 310 HG13 -0.08 -0.05 0.00 -0.04 1.21 1.05 1auwA1 ILE 310 HG23 -0.09 -0.03 -0.07 -0.04 0.93 0.69 1auwA1 ILE 310 HD13 -0.10 0.01 -0.14 -0.04 0.88 0.62 1auwA1 LEU 311 H -0.08 0.55 -0.11 -0.55 8.37 8.18 1auwA1 LEU 311 HA -0.05 -0.02 0.38 -0.75 4.35 3.91 1auwA1 LEU 311 HB2 -0.07 0.09 0.13 -0.04 1.64 1.75 1auwA1 LEU 311 HB3 -0.04 -0.03 -0.00 -0.04 1.64 1.53 1auwA1 LEU 311 HG -0.05 0.13 0.04 -0.04 1.64 1.72 1auwA1 LEU 311 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.79 1auwA1 LEU 311 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 1auwA1 MET 312 H -0.07 0.42 -0.29 -0.55 8.47 7.98 1auwA1 MET 312 HA -0.04 0.01 0.45 -0.75 4.52 4.19 1auwA1 MET 312 HB2 -0.06 0.01 0.12 -0.04 2.15 2.19 1auwA1 MET 312 HB3 -0.06 0.09 0.13 -0.04 2.03 2.16 1auwA1 MET 312 HG2 -0.04 0.02 -0.15 -0.04 2.63 2.42 1auwA1 MET 312 HG3 -0.04 -0.03 0.08 -0.04 2.56 2.54 1auwA1 MET 312 HE3 -0.03 -0.01 0.00 -0.04 2.10 2.02 1auwA1 VAL 313 H -0.06 0.44 -0.14 -0.55 8.24 7.93 1auwA1 VAL 313 HA -0.05 0.02 0.43 -0.75 4.13 3.77 1auwA1 VAL 313 HB -0.07 0.05 0.16 -0.04 2.12 2.22 1auwA1 VAL 313 HG13 -0.07 -0.03 -0.19 -0.04 0.97 0.63 1auwA1 VAL 313 HG23 -0.07 0.05 0.05 -0.04 0.95 0.94 1auwA1 LEU 314 H -0.06 0.42 -0.25 -0.55 8.37 7.93 1auwA1 LEU 314 HA -0.06 0.08 0.57 -0.75 4.35 4.19 1auwA1 LEU 314 HB2 -0.05 0.09 0.06 -0.04 1.64 1.70 1auwA1 LEU 314 HB3 -0.04 -0.09 0.05 -0.04 1.64 1.52 1auwA1 LEU 314 HG -0.07 0.15 0.03 -0.04 1.64 1.71 1auwA1 LEU 314 HD13 -0.06 -0.04 -0.04 -0.04 0.93 0.74 1auwA1 LEU 314 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 1auwA1 LYS 315 H -0.04 0.30 -0.22 -0.55 8.42 7.90 1auwA1 LYS 315 HA -0.03 -0.10 0.44 -0.75 4.32 3.87 1auwA1 LYS 315 HB2 -0.03 0.07 0.15 -0.04 1.87 2.02 1auwA1 LYS 315 HB3 -0.03 0.12 0.18 -0.04 1.79 2.02 1auwA1 LYS 315 HG2 -0.02 -0.07 0.00 -0.04 1.46 1.33 1auwA1 LYS 315 HG3 -0.02 -0.05 -0.00 -0.04 1.46 1.35 1auwA1 LYS 315 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.58 1auwA1 LYS 315 HD3 -0.02 0.06 -0.41 -0.04 1.68 1.27 1auwA1 LYS 315 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.83 1auwA1 LYS 315 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1auwA1 GLY 316 H -0.02 0.07 0.23 -0.55 8.43 8.16 1auwA1 GLY 316 HA2 -0.02 -0.06 0.32 -0.51 4.01 3.74 1auwA1 GLY 316 HA3 -0.02 0.06 0.40 -0.51 4.01 3.94 1auwA1 LEU 317 H -0.03 0.41 -0.16 -0.55 8.37 8.05 1auwA1 LEU 317 HA -0.04 0.09 0.62 -0.75 4.35 4.27 1auwA1 LEU 317 HB2 -0.05 0.02 0.16 -0.04 1.64 1.73 1auwA1 LEU 317 HB3 -0.06 0.05 -0.05 -0.04 1.64 1.54 1auwA1 LEU 317 HG -0.05 0.20 -0.07 -0.04 1.64 1.68 1auwA1 LEU 317 HD13 -0.08 -0.05 0.00 -0.04 0.93 0.76 1auwA1 LEU 317 HD23 -0.06 -0.04 -0.00 -0.04 0.89 0.75 1auwA1 PRO 318 HA -0.01 0.01 0.38 -0.51 4.44 4.30 1auwA1 PRO 318 HB2 -0.01 0.09 0.07 -0.04 2.28 2.39 1auwA1 PRO 318 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 1auwA1 PRO 318 HG2 -0.02 0.03 -0.09 -0.04 2.03 1.91 1auwA1 PRO 318 HG3 -0.02 -0.01 0.05 -0.04 2.03 2.01 1auwA1 PRO 318 HD2 -0.04 0.02 0.20 -0.04 3.68 3.83 1auwA1 PRO 318 HD3 -0.02 0.23 0.26 -0.04 3.65 4.08 1auwA1 SER 319 H -0.00 0.02 0.16 -0.55 8.46 8.09 1auwA1 SER 319 HA -0.00 0.19 0.58 -0.75 4.49 4.51 1auwA1 SER 319 HB2 0.01 -0.04 0.07 -0.04 3.95 3.94 1auwA1 SER 319 HB3 0.01 -0.06 0.10 -0.04 3.93 3.95 1auwA1 THR 320 H 0.03 0.02 0.03 -0.55 8.28 7.82 1auwA1 THR 320 HA 0.02 0.03 0.45 -0.75 4.39 4.13 1auwA1 THR 320 HB 0.06 -0.08 0.24 -0.04 4.32 4.50 1auwA1 THR 320 HG23 0.06 0.02 0.01 -0.04 1.22 1.27 1auwA1 TYR 321 H 0.14 0.03 0.18 -0.55 8.29 8.10 1auwA1 TYR 321 HA -0.00 0.21 0.66 -0.75 4.56 4.67 1auwA1 TYR 321 HB2 -0.00 0.07 0.10 -0.04 3.06 3.18 1auwA1 TYR 321 HB3 -0.01 -0.06 0.11 -0.04 2.98 2.99 1auwA1 TYR 321 HD2 -0.00 0.08 -0.11 -0.04 7.15 7.08 1auwA1 TYR 321 HE2 -0.01 0.01 -0.08 -0.04 6.85 6.73 1auwA1 ASN 322 H -0.96 0.30 0.24 -0.55 8.53 7.56 1auwA1 ASN 322 HA -0.17 0.12 0.67 -0.75 4.76 4.63 1auwA1 ASN 322 HB2 -0.20 0.02 0.05 -0.04 2.88 2.70 1auwA1 ASN 322 HB3 -0.13 -0.07 0.07 -0.04 2.79 2.62 1auwA1 ASN 322 HD21 -0.05 0.48 -0.34 -0.04 7.03 7.07 1auwA1 ASN 322 HD22 -0.11 -0.05 -0.18 -0.04 7.74 7.35 1auwA1 LYS 323 H -0.09 0.24 0.14 -0.55 8.42 8.15 1auwA1 LYS 323 HA -0.04 0.05 0.35 -0.75 4.32 3.93 1auwA1 LYS 323 HB2 0.03 -0.00 0.14 -0.04 1.87 2.00 1auwA1 LYS 323 HB3 -0.01 0.07 0.03 -0.04 1.79 1.84 1auwA1 LYS 323 HG2 0.03 0.05 0.04 -0.04 1.46 1.53 1auwA1 LYS 323 HG3 0.02 0.03 0.10 -0.04 1.46 1.57 1auwA1 LYS 323 HD2 0.13 -0.05 0.08 -0.04 1.69 1.81 1auwA1 LYS 323 HD3 0.11 -0.02 0.03 -0.04 1.68 1.77 1auwA1 LYS 323 HE2 0.05 0.02 0.04 -0.04 2.99 3.06 1auwA1 LYS 323 HE3 0.05 0.07 0.07 -0.04 2.99 3.14 1auwA1 ASP 324 H -0.14 0.07 -0.56 -0.55 8.40 7.23 1auwA1 ASP 324 HA -0.06 0.09 0.42 -0.75 4.63 4.32 1auwA1 ASP 324 HB2 -0.11 0.04 0.01 -0.04 2.71 2.61 1auwA1 ASP 324 HB3 -0.07 0.09 0.04 -0.04 2.70 2.72 1auwA1 LEU 325 H -0.21 0.44 -0.15 -0.55 8.37 7.90 1auwA1 LEU 325 HA -0.10 0.07 0.32 -0.75 4.35 3.89 1auwA1 LEU 325 HB2 -0.34 0.24 0.23 -0.04 1.64 1.72 1auwA1 LEU 325 HB3 -0.07 -0.06 0.03 -0.04 1.64 1.51 1auwA1 LEU 325 HG -0.07 -0.00 0.04 -0.04 1.64 1.57 1auwA1 LEU 325 HD13 -0.11 0.00 -0.00 -0.04 0.93 0.78 1auwA1 LEU 325 HD23 -0.23 0.03 0.18 -0.04 0.89 0.83 1auwA1 GLN 326 H -0.04 0.41 -0.50 -0.55 8.47 7.80 1auwA1 GLN 326 HA 0.01 0.02 0.47 -0.75 4.36 4.11 1auwA1 GLN 326 HB2 0.06 -0.08 0.16 -0.04 2.15 2.24 1auwA1 GLN 326 HB3 0.06 -0.05 0.10 -0.04 2.02 2.09 1auwA1 GLN 326 HG2 0.01 0.42 0.14 -0.04 2.40 2.93 1auwA1 GLN 326 HG3 0.01 0.00 -0.12 -0.04 2.39 2.24 1auwA1 GLN 326 HE21 0.04 0.16 0.08 -0.04 6.97 7.21 1auwA1 GLN 326 HE22 0.03 -0.01 0.01 -0.04 7.69 7.67 1auwA1 GLU 327 H -0.06 0.48 -0.27 -0.55 8.60 8.21 1auwA1 GLU 327 HA -0.08 0.05 0.45 -0.75 4.29 3.96 1auwA1 GLU 327 HB2 -0.08 0.10 0.05 -0.04 2.09 2.13 1auwA1 GLU 327 HB3 -0.08 -0.05 0.07 -0.04 1.99 1.89 1auwA1 GLU 327 HG2 -0.05 0.06 0.09 -0.04 2.34 2.40 1auwA1 GLU 327 HG3 -0.06 0.03 0.06 -0.04 2.34 2.33 1auwA1 ASP 328 H -0.08 0.34 -0.46 -0.55 8.40 7.65 1auwA1 ASP 328 HA -0.12 0.08 0.40 -0.75 4.63 4.23 1auwA1 ASP 328 HB2 -0.14 -0.07 0.06 -0.04 2.71 2.52 1auwA1 ASP 328 HB3 -0.12 0.07 0.11 -0.04 2.70 2.73 1auwA1 LYS 329 H -0.16 0.27 -0.08 -0.55 8.42 7.89 1auwA1 LYS 329 HA -0.55 0.03 0.33 -0.75 4.32 3.37 1auwA1 LYS 329 HB2 -0.13 0.09 0.18 -0.04 1.87 1.97 1auwA1 LYS 329 HB3 -0.56 -0.00 -0.01 -0.04 1.79 1.18 1auwA1 LYS 329 HG2 -0.26 -0.01 0.06 -0.04 1.46 1.21 1auwA1 LYS 329 HG3 -0.11 0.03 0.11 -0.04 1.46 1.45 1auwA1 LYS 329 HD2 0.18 0.10 0.09 -0.04 1.69 2.02 1auwA1 LYS 329 HD3 0.12 -0.06 0.05 -0.04 1.68 1.75 1auwA1 LYS 329 HE2 0.00 0.00 0.06 -0.04 2.99 3.01 1auwA1 LYS 329 HE3 0.02 0.06 0.07 -0.04 2.99 3.10 1auwA1 GLU 330 H -0.45 0.22 -0.05 -0.55 8.60 7.78 1auwA1 GLU 330 HA -0.30 -0.00 0.32 -0.75 4.29 3.56 1auwA1 GLU 330 HB2 -0.29 0.11 0.06 -0.04 2.09 1.92 1auwA1 GLU 330 HB3 -0.25 0.03 0.05 -0.04 1.99 1.78 1auwA1 GLU 330 HG2 -0.93 -0.02 0.05 -0.04 2.34 1.39 1auwA1 GLU 330 HG3 -1.21 -0.07 0.09 -0.04 2.34 1.11 1auwA1 ALA 331 H -0.20 0.27 -0.57 -0.55 8.40 7.35 1auwA1 ALA 331 HA -0.06 0.03 0.43 -0.75 4.34 3.98 1auwA1 ALA 331 HB3 -0.08 0.06 0.14 -0.04 1.41 1.49 1auwA1 VAL 332 H -0.12 0.52 0.12 -0.55 8.24 8.21 1auwA1 VAL 332 HA 0.28 0.05 0.45 -0.75 4.13 4.15 1auwA1 VAL 332 HB 0.11 -0.02 0.09 -0.04 2.12 2.26 1auwA1 VAL 332 HG13 -0.01 0.07 0.05 -0.04 0.97 1.04 1auwA1 VAL 332 HG23 0.11 -0.00 -0.07 -0.04 0.95 0.95 1auwA1 PHE 333 H -0.12 0.65 -0.02 -0.55 8.34 8.29 1auwA1 PHE 333 HA 0.12 0.00 0.30 -0.75 4.62 4.29 1auwA1 PHE 333 HB2 -0.06 0.05 0.07 -0.04 3.15 3.17 1auwA1 PHE 333 HB3 -0.01 0.00 -0.03 -0.04 3.06 2.98 1auwA1 PHE 333 HD2 -0.12 -0.01 -0.11 -0.04 7.28 7.00 1auwA1 PHE 333 HE2 -0.59 -0.04 -0.15 -0.04 7.38 6.55 1auwA1 PHE 333 HZ -0.33 -0.07 -0.05 -0.04 7.32 6.83 1auwA1 ASP 334 H 0.13 0.53 -0.20 -0.55 8.40 8.31 1auwA1 ASP 334 HA 0.10 0.01 0.43 -0.75 4.63 4.42 1auwA1 ASP 334 HB2 0.03 0.05 0.15 -0.04 2.71 2.90 1auwA1 ASP 334 HB3 0.04 0.12 0.18 -0.04 2.70 3.00 1auwA1 VAL 335 H 0.14 0.51 -0.06 -0.55 8.24 8.28 1auwA1 VAL 335 HA 0.07 -0.00 0.48 -0.75 4.13 3.92 1auwA1 VAL 335 HB 0.32 0.09 0.19 -0.04 2.12 2.68 1auwA1 VAL 335 HG13 -0.12 -0.02 -0.07 -0.04 0.97 0.72 1auwA1 VAL 335 HG23 0.01 0.02 0.11 -0.04 0.95 1.05 1auwA1 VAL 336 H 0.32 0.77 -0.08 -0.55 8.24 8.70 1auwA1 VAL 336 HA 0.34 -0.01 0.36 -0.75 4.13 4.07 1auwA1 VAL 336 HB 0.33 0.10 0.14 -0.04 2.12 2.65 1auwA1 VAL 336 HG13 0.10 -0.02 -0.11 -0.04 0.97 0.90 1auwA1 VAL 336 HG23 0.21 0.02 0.00 -0.04 0.95 1.15 1auwA1 ASP 337 H 0.17 0.55 -0.16 -0.55 8.40 8.41 1auwA1 ASP 337 HA 0.08 0.01 0.45 -0.75 4.63 4.41 1auwA1 ASP 337 HB2 0.08 0.12 0.17 -0.04 2.71 3.04 1auwA1 ASP 337 HB3 0.05 -0.07 0.05 -0.04 2.70 2.69 1auwA1 THR 338 H 0.08 0.52 -0.16 -0.55 8.28 8.18 1auwA1 THR 338 HA 0.03 0.01 0.49 -0.75 4.39 4.16 1auwA1 THR 338 HB 0.03 0.06 0.21 -0.04 4.32 4.57 1auwA1 THR 338 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.12 1auwA1 LEU 339 H 0.07 0.71 0.05 -0.55 8.37 8.64 1auwA1 LEU 339 HA 0.00 -0.02 0.32 -0.75 4.35 3.90 1auwA1 LEU 339 HB2 0.13 0.10 0.14 -0.04 1.64 1.98 1auwA1 LEU 339 HB3 0.08 -0.04 0.00 -0.04 1.64 1.64 1auwA1 LEU 339 HG -0.02 0.13 0.09 -0.04 1.64 1.80 1auwA1 LEU 339 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.81 1auwA1 LEU 339 HD23 -0.11 -0.01 0.00 -0.04 0.89 0.74 1auwA1 THR 340 H 0.07 0.50 -0.22 -0.55 8.28 8.08 1auwA1 THR 340 HA -0.00 0.01 0.35 -0.75 4.39 3.99 1auwA1 THR 340 HB 0.02 0.08 0.13 -0.04 4.32 4.51 1auwA1 THR 340 HG23 -0.03 -0.02 -0.06 -0.04 1.22 1.07 1auwA1 ALA 341 H -0.01 0.43 -0.21 -0.55 8.40 8.07 1auwA1 ALA 341 HA -0.06 0.05 0.50 -0.75 4.34 4.08 1auwA1 ALA 341 HB3 -0.00 0.02 0.13 -0.04 1.41 1.52 1auwA1 VAL 342 H -0.01 0.68 0.08 -0.55 8.24 8.44 1auwA1 VAL 342 HA -0.01 -0.03 0.39 -0.75 4.13 3.73 1auwA1 VAL 342 HB -0.02 0.16 0.10 -0.04 2.12 2.33 1auwA1 VAL 342 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.74 1auwA1 VAL 342 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.91 1auwA1 LEU 343 H -0.03 0.65 -0.22 -0.55 8.37 8.22 1auwA1 LEU 343 HA -0.01 -0.01 0.46 -0.75 4.35 4.03 1auwA1 LEU 343 HB2 -0.02 0.15 0.11 -0.04 1.64 1.84 1auwA1 LEU 343 HB3 0.06 0.00 -0.08 -0.04 1.64 1.58 1auwA1 LEU 343 HG 0.02 0.03 0.05 -0.04 1.64 1.70 1auwA1 LEU 343 HD13 0.12 -0.01 -0.08 -0.04 0.93 0.92 1auwA1 LEU 343 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 1auwA1 GLN 344 H -0.11 0.39 -0.24 -0.55 8.47 7.97 1auwA1 GLN 344 HA -0.03 0.02 0.39 -0.75 4.36 3.99 1auwA1 GLN 344 HB2 -0.08 0.16 0.22 -0.04 2.15 2.40 1auwA1 GLN 344 HB3 -0.02 -0.07 0.05 -0.04 2.02 1.94 1auwA1 GLN 344 HG2 -0.21 -0.07 0.06 -0.04 2.40 2.14 1auwA1 GLN 344 HG3 -0.55 0.20 0.16 -0.04 2.39 2.17 1auwA1 GLN 344 HE21 -0.10 -0.08 -0.04 -0.04 6.97 6.70 1auwA1 GLN 344 HE22 -0.21 0.25 -0.08 -0.04 7.69 7.61 1auwA1 VAL 345 H -0.01 0.47 -0.11 -0.55 8.24 8.04 1auwA1 VAL 345 HA 0.12 0.04 0.53 -0.75 4.13 4.06 1auwA1 VAL 345 HB 0.01 0.08 0.13 -0.04 2.12 2.30 1auwA1 VAL 345 HG13 0.10 -0.01 -0.09 -0.04 0.97 0.93 1auwA1 VAL 345 HG23 0.09 0.04 -0.01 -0.04 0.95 1.04 1auwA1 ALA 346 H -0.05 0.65 -0.08 -0.55 8.40 8.37 1auwA1 ALA 346 HA -0.13 -0.03 0.39 -0.75 4.34 3.82 1auwA1 ALA 346 HB3 -0.06 0.03 0.12 -0.04 1.41 1.45 1auwA1 THR 347 H -0.05 0.53 -0.18 -0.55 8.28 8.03 1auwA1 THR 347 HA -0.05 0.01 0.37 -0.75 4.39 3.97 1auwA1 THR 347 HB 0.00 0.10 0.10 -0.04 4.32 4.48 1auwA1 THR 347 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 1auwA1 GLY 348 H -0.13 0.39 -0.27 -0.55 8.43 7.87 1auwA1 GLY 348 HA2 -0.04 0.02 0.36 -0.51 4.01 3.83 1auwA1 GLY 348 HA3 -0.20 0.06 0.29 -0.51 4.01 3.65 1auwA1 VAL 349 H -0.60 0.57 -0.15 -0.55 8.24 7.51 1auwA1 VAL 349 HA -0.56 -0.07 0.36 -0.75 4.13 3.10 1auwA1 VAL 349 HB -0.23 0.17 0.14 -0.04 2.12 2.16 1auwA1 VAL 349 HG13 -0.08 -0.03 -0.13 -0.04 0.97 0.69 1auwA1 VAL 349 HG23 -0.38 0.05 0.01 -0.04 0.95 0.59 1auwA1 ILE 350 H -0.14 0.48 -0.22 -0.55 8.25 7.82 1auwA1 ILE 350 HA 0.03 0.00 0.38 -0.75 4.18 3.84 1auwA1 ILE 350 HB -0.04 0.11 0.14 -0.04 1.89 2.06 1auwA1 ILE 350 HG12 -0.08 0.23 0.07 -0.04 1.49 1.67 1auwA1 ILE 350 HG13 -0.06 -0.04 -0.02 -0.04 1.21 1.05 1auwA1 ILE 350 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.71 1auwA1 ILE 350 HD13 -0.02 -0.03 -0.06 -0.04 0.88 0.73 1auwA1 SER 351 H -0.04 0.57 0.01 -0.55 8.46 8.45 1auwA1 SER 351 HA 0.04 0.02 0.41 -0.75 4.49 4.20 1auwA1 SER 351 HB2 0.04 -0.07 0.08 -0.04 3.95 3.96 1auwA1 SER 351 HB3 0.02 0.01 0.13 -0.04 3.93 4.04 1auwA1 THR 352 H -0.00 0.45 -0.30 -0.55 8.28 7.88 1auwA1 THR 352 HA 0.07 0.27 1.07 -0.75 4.39 5.05 1auwA1 THR 352 HB 0.14 -0.12 0.17 -0.04 4.32 4.47 1auwA1 THR 352 HG23 0.14 -0.00 -0.07 -0.04 1.22 1.24 1auwA1 LEU 353 H 0.06 0.31 -0.18 -0.55 8.37 8.01 1auwA1 LEU 353 HA 0.08 0.04 0.71 -0.75 4.35 4.42 1auwA1 LEU 353 HB2 0.09 -0.02 0.00 -0.04 1.64 1.67 1auwA1 LEU 353 HB3 0.07 0.20 0.14 -0.04 1.64 2.01 1auwA1 LEU 353 HG 0.18 0.13 0.03 -0.04 1.64 1.93 1auwA1 LEU 353 HD13 0.17 -0.04 -0.42 -0.04 0.93 0.59 1auwA1 LEU 353 HD23 0.22 -0.03 -0.11 -0.04 0.89 0.93 1auwA1 GLN 354 H 0.05 0.63 0.31 -0.55 8.47 8.92 1auwA1 GLN 354 HA 0.02 0.15 0.97 -0.75 4.36 4.75 1auwA1 GLN 354 HB2 0.02 -0.01 0.16 -0.04 2.15 2.29 1auwA1 GLN 354 HB3 -0.00 0.02 0.02 -0.04 2.02 2.02 1auwA1 GLN 354 HG2 0.04 0.08 -0.17 -0.04 2.40 2.31 1auwA1 GLN 354 HG3 0.02 -0.05 -0.01 -0.04 2.39 2.31 1auwA1 GLN 354 HE21 0.03 -0.06 0.02 -0.04 6.97 6.92 1auwA1 GLN 354 HE22 0.04 0.21 -0.20 -0.04 7.69 7.70 1auwA1 ILE 355 H -0.07 0.14 0.16 -0.55 8.25 7.93 1auwA1 ILE 355 HA -0.16 0.23 0.97 -0.75 4.18 4.47 1auwA1 ILE 355 HB -0.59 0.03 0.08 -0.04 1.89 1.36 1auwA1 ILE 355 HG12 -0.17 0.04 0.10 -0.04 1.49 1.41 1auwA1 ILE 355 HG13 -0.22 -0.12 -0.19 -0.04 1.21 0.65 1auwA1 ILE 355 HG23 -0.56 0.02 -0.08 -0.04 0.93 0.27 1auwA1 ILE 355 HD13 -0.46 -0.00 -0.01 -0.04 0.88 0.36 1auwA1 SER 356 H -0.16 0.84 0.25 -0.55 8.46 8.84 1auwA1 SER 356 HA -0.07 0.13 0.95 -0.75 4.49 4.75 1auwA1 SER 356 HB2 -0.02 0.09 -0.04 -0.04 3.95 3.95 1auwA1 SER 356 HB3 0.00 0.21 0.29 -0.04 3.93 4.40 1auwA1 LYS 357 H -0.11 0.28 0.03 -0.55 8.42 8.06 1auwA1 LYS 357 HA -0.19 0.08 0.45 -0.75 4.32 3.91 1auwA1 LYS 357 HB2 -0.07 0.01 0.09 -0.04 1.87 1.86 1auwA1 LYS 357 HB3 -0.09 0.02 0.12 -0.04 1.79 1.80 1auwA1 LYS 357 HG2 -0.16 0.00 0.05 -0.04 1.46 1.31 1auwA1 LYS 357 HG3 -0.11 0.04 0.07 -0.04 1.46 1.42 1auwA1 LYS 357 HD2 -0.04 0.01 0.04 -0.04 1.69 1.66 1auwA1 LYS 357 HD3 -0.05 -0.01 0.03 -0.04 1.68 1.61 1auwA1 LYS 357 HE2 -0.07 -0.01 0.03 -0.04 2.99 2.90 1auwA1 LYS 357 HE3 -0.05 0.04 0.04 -0.04 2.99 2.98 1auwA1 GLU 358 H -0.06 0.06 -0.22 -0.55 8.60 7.84 1auwA1 GLU 358 HA -0.04 0.08 0.38 -0.75 4.29 3.96 1auwA1 ASN 359 H -0.02 0.09 -0.07 -0.55 8.53 7.98 1auwA1 ASN 359 HA 0.02 0.03 0.42 -0.75 4.76 4.47 1auwA1 ASN 359 HB2 0.08 0.07 0.19 -0.04 2.88 3.18 1auwA1 ASN 359 HB3 0.20 0.11 -0.10 -0.04 2.79 2.96 1auwA1 ASN 359 HD21 0.01 -0.07 0.02 -0.04 7.03 6.95 1auwA1 ASN 359 HD22 0.03 0.18 0.02 -0.04 7.74 7.92 1auwA1 MET 360 H -0.12 0.58 -0.06 -0.55 8.47 8.33 1auwA1 MET 360 HA -0.65 0.02 0.47 -0.75 4.52 3.61 1auwA1 MET 360 HB2 -0.28 -0.00 0.22 -0.04 2.15 2.05 1auwA1 MET 360 HB3 -0.43 0.04 0.08 -0.04 2.03 1.68 1auwA1 MET 360 HG2 -0.93 -0.05 0.07 -0.04 2.63 1.67 1auwA1 MET 360 HG3 -0.33 0.21 0.13 -0.04 2.56 2.53 1auwA1 MET 360 HE3 -0.99 0.05 -0.02 -0.04 2.10 1.10 1auwA1 GLU 361 H -0.13 0.54 -0.06 -0.55 8.60 8.40 1auwA1 GLU 361 HA -0.17 0.02 0.51 -0.75 4.29 3.89 1auwA1 GLU 361 HB2 -0.04 -0.10 0.12 -0.04 2.09 2.02 1auwA1 GLU 361 HB3 -0.08 -0.03 0.20 -0.04 1.99 2.04 1auwA1 GLU 361 HG2 -0.06 0.26 0.37 -0.04 2.34 2.87 1auwA1 GLU 361 HG3 -0.03 -0.01 -0.01 -0.04 2.34 2.25 1auwA1 LYS 362 H -0.05 0.47 -0.11 -0.55 8.42 8.18 1auwA1 LYS 362 HA -0.03 -0.02 0.42 -0.75 4.32 3.94 1auwA1 LYS 362 HB2 -0.00 0.14 0.18 -0.04 1.87 2.15 1auwA1 LYS 362 HB3 -0.01 -0.06 0.05 -0.04 1.79 1.73 1auwA1 LYS 362 HG2 -0.02 0.46 0.05 -0.04 1.46 1.91 1auwA1 LYS 362 HG3 -0.01 -0.09 -0.02 -0.04 1.46 1.31 1auwA1 LYS 362 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 1auwA1 LYS 362 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 1auwA1 LYS 362 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1auwA1 LYS 362 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.91 1auwA1 ALA 363 H -0.03 0.44 -0.27 -0.55 8.40 7.99 1auwA1 ALA 363 HA -0.02 -0.00 0.34 -0.75 4.34 3.90 1auwA1 ALA 363 HB3 0.09 0.03 0.14 -0.04 1.41 1.63 1auwA1 LEU 364 H -0.22 0.41 -0.53 -0.55 8.37 7.48 1auwA1 LEU 364 HA -0.34 -0.06 0.53 -0.75 4.35 3.73 1auwA1 LEU 364 HB2 -0.66 0.26 0.16 -0.04 1.64 1.36 1auwA1 LEU 364 HB3 -2.07 -0.10 -0.09 -0.04 1.64 -0.67 1auwA1 LEU 364 HG -0.90 -0.12 -0.06 -0.04 1.64 0.52 1auwA1 LEU 364 HD13 -0.36 -0.01 -0.21 -0.04 0.93 0.30 1auwA1 LEU 364 HD23 -0.30 0.01 -0.08 -0.04 0.89 0.48 1auwA1 THR 365 H -0.08 0.09 0.21 -0.55 8.28 7.95 1auwA1 THR 365 HA 0.12 0.34 1.01 -0.75 4.39 5.10 1auwA1 THR 365 HB 0.04 -0.08 0.12 -0.04 4.32 4.37 1auwA1 THR 365 HG23 -0.01 0.10 -0.12 -0.04 1.22 1.15 1auwA1 PRO 366 HA 0.13 0.12 0.40 -0.51 4.44 4.58 1auwA1 PRO 366 HB2 0.01 -0.03 0.11 -0.04 2.28 2.32 1auwA1 PRO 366 HB3 -0.04 -0.07 0.10 -0.04 2.02 1.97 1auwA1 PRO 366 HG2 0.00 0.06 0.11 -0.04 2.03 2.16 1auwA1 PRO 366 HG3 0.05 0.12 0.09 -0.04 2.03 2.24 1auwA1 PRO 366 HD2 0.06 0.10 0.24 -0.04 3.68 4.03 1auwA1 PRO 366 HD3 0.12 0.33 0.28 -0.04 3.65 4.34 1auwA1 GLU 367 H 0.06 0.20 -0.12 -0.55 8.60 8.20 1auwA1 GLU 367 HA 0.05 0.02 0.40 -0.75 4.29 4.01 1auwA1 GLU 367 HB2 0.02 0.01 0.12 -0.04 2.09 2.20 1auwA1 GLU 367 HB3 0.04 0.06 0.02 -0.04 1.99 2.07 1auwA1 GLU 367 HG2 0.04 0.01 -0.04 -0.04 2.34 2.31 1auwA1 GLU 367 HG3 0.02 -0.02 0.08 -0.04 2.34 2.39 1auwA1 MET 368 H 0.12 0.29 -0.43 -0.55 8.47 7.91 1auwA1 MET 368 HA 0.07 0.15 0.39 -0.75 4.52 4.38 1auwA1 MET 368 HB2 0.18 0.19 0.07 -0.04 2.15 2.56 1auwA1 MET 368 HB3 0.08 -0.03 0.06 -0.04 2.03 2.10 1auwA1 MET 368 HG2 0.00 0.12 -0.21 -0.04 2.63 2.50 1auwA1 MET 368 HG3 0.03 -0.10 -0.01 -0.04 2.56 2.44 1auwA1 MET 368 HE3 -0.13 -0.00 -0.32 -0.04 2.10 1.61 1auwA1 LEU 369 H 0.15 0.60 -0.40 -0.55 8.37 8.18 1auwA1 LEU 369 HA 0.10 0.11 0.71 -0.75 4.35 4.52 1auwA1 LEU 369 HB2 0.19 0.11 0.08 -0.04 1.64 1.98 1auwA1 LEU 369 HB3 0.03 -0.00 0.05 -0.04 1.64 1.68 1auwA1 LEU 369 HG 0.22 0.03 -0.04 -0.04 1.64 1.81 1auwA1 LEU 369 HD13 -0.29 -0.02 -0.07 -0.04 0.93 0.51 1auwA1 LEU 369 HD23 0.11 0.03 -0.09 -0.04 0.89 0.89 1auwA1 ALA 370 H 0.09 0.54 -0.18 -0.55 8.40 8.30 1auwA1 ALA 370 HA 0.08 0.02 0.32 -0.75 4.34 4.02 1auwA1 ALA 370 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 1auwA1 THR 371 H 0.08 0.28 -0.21 -0.55 8.28 7.88 1auwA1 THR 371 HA 0.11 0.06 0.48 -0.75 4.39 4.28 1auwA1 THR 371 HB 0.12 0.08 0.05 -0.04 4.32 4.54 1auwA1 THR 371 HG23 0.17 -0.01 -0.02 -0.04 1.22 1.32 1auwA1 ASP 372 H 0.07 0.25 -0.23 -0.55 8.40 7.95 1auwA1 ASP 372 HA 0.06 0.03 0.50 -0.75 4.63 4.47 1auwA1 ASP 372 HB2 -0.02 0.18 0.17 -0.04 2.71 3.01 1auwA1 ASP 372 HB3 -0.03 -0.01 0.07 -0.04 2.70 2.70 1auwA1 LEU 373 H 0.02 0.41 -0.30 -0.55 8.37 7.95 1auwA1 LEU 373 HA -0.05 0.02 0.40 -0.75 4.35 3.97 1auwA1 LEU 373 HB2 0.02 0.03 0.07 -0.04 1.64 1.71 1auwA1 LEU 373 HB3 0.08 0.18 0.14 -0.04 1.64 2.00 1auwA1 LEU 373 HG 0.21 -0.03 -0.06 -0.04 1.64 1.72 1auwA1 LEU 373 HD13 -0.20 -0.01 -0.01 -0.04 0.93 0.67 1auwA1 LEU 373 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.89 1auwA1 ALA 374 H 0.10 0.34 -0.23 -0.55 8.40 8.06 1auwA1 ALA 374 HA 0.12 0.09 0.43 -0.75 4.34 4.23 1auwA1 ALA 374 HB3 0.12 0.02 0.02 -0.04 1.41 1.53 1auwA1 LEU 375 H 0.12 0.43 -0.14 -0.55 8.37 8.24 1auwA1 LEU 375 HA 0.11 -0.01 0.43 -0.75 4.35 4.13 1auwA1 LEU 375 HB2 0.07 0.15 0.19 -0.04 1.64 2.01 1auwA1 LEU 375 HB3 0.03 -0.03 0.02 -0.04 1.64 1.62 1auwA1 LEU 375 HG 0.12 0.19 0.06 -0.04 1.64 1.97 1auwA1 LEU 375 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.90 1auwA1 LEU 375 HD23 0.08 -0.02 0.01 -0.04 0.89 0.92 1auwA1 TYR 376 H 0.18 0.58 -0.23 -0.55 8.29 8.28 1auwA1 TYR 376 HA -0.02 0.00 0.35 -0.75 4.56 4.14 1auwA1 TYR 376 HB2 -0.03 -0.00 0.09 -0.04 3.06 3.07 1auwA1 TYR 376 HB3 0.03 0.27 0.15 -0.04 2.98 3.40 1auwA1 TYR 376 HD2 0.03 0.04 -0.13 -0.04 7.15 7.05 1auwA1 TYR 376 HE2 0.06 -0.04 -0.17 -0.04 6.85 6.66 1auwA1 LEU 377 H 0.16 0.34 -0.34 -0.55 8.37 7.98 1auwA1 LEU 377 HA -0.23 0.06 0.45 -0.75 4.35 3.87 1auwA1 LEU 377 HB2 0.05 0.15 0.18 -0.04 1.64 1.98 1auwA1 LEU 377 HB3 -0.04 -0.04 -0.05 -0.04 1.64 1.47 1auwA1 LEU 377 HG -0.25 -0.07 -0.03 -0.04 1.64 1.25 1auwA1 LEU 377 HD13 -0.49 0.02 -0.15 -0.04 0.93 0.27 1auwA1 LEU 377 HD23 -0.12 -0.00 -0.03 -0.04 0.89 0.69 1auwA1 VAL 378 H 0.03 0.49 -0.11 -0.55 8.24 8.10 1auwA1 VAL 378 HA 0.01 0.28 0.44 -0.75 4.13 4.11 1auwA1 VAL 378 HB 0.06 0.13 0.22 -0.04 2.12 2.49 1auwA1 VAL 378 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.87 1auwA1 VAL 378 HG23 0.20 0.06 -0.00 -0.04 0.95 1.17 1auwA1 ARG 379 H -0.06 0.61 -0.15 -0.55 8.46 8.31 1auwA1 ARG 379 HA -0.06 0.02 0.40 -0.75 4.34 3.95 1auwA1 ARG 379 HB2 -0.12 0.12 0.05 -0.04 1.90 1.91 1auwA1 ARG 379 HB3 -0.08 -0.06 0.08 -0.04 1.80 1.71 1auwA1 ARG 379 HG2 -0.04 -0.06 0.01 -0.04 1.67 1.54 1auwA1 ARG 379 HG3 -0.03 0.22 0.04 -0.04 1.67 1.87 1auwA1 ARG 379 HD2 -0.02 0.00 -0.06 -0.04 3.22 3.09 1auwA1 ARG 379 HD3 -0.04 -0.03 -0.00 -0.04 3.22 3.10 1auwA1 LYS 380 H -0.17 0.27 -0.68 -0.55 8.42 7.28 1auwA1 LYS 380 HA -0.16 0.07 0.68 -0.75 4.32 4.16 1auwA1 LYS 380 HB2 -0.27 0.11 0.20 -0.04 1.87 1.87 1auwA1 LYS 380 HB3 -0.19 -0.09 0.08 -0.04 1.79 1.55 1auwA1 LYS 380 HG2 -0.58 0.07 0.00 -0.04 1.46 0.91 1auwA1 LYS 380 HG3 -0.47 0.07 0.03 -0.04 1.46 1.06 1auwA1 LYS 380 HD2 -0.15 -0.03 0.08 -0.04 1.69 1.55 1auwA1 LYS 380 HD3 -0.17 0.02 0.07 -0.04 1.68 1.56 1auwA1 LYS 380 HE2 -0.09 -0.06 0.00 -0.04 2.99 2.80 1auwA1 LYS 380 HE3 -0.24 -0.04 -0.02 -0.04 2.99 2.65 1auwA1 GLY 381 H -0.08 0.44 -0.26 -0.55 8.43 7.99 1auwA1 GLY 381 HA2 -0.04 -0.01 0.25 -0.51 4.01 3.70 1auwA1 GLY 381 HA3 -0.05 0.13 0.82 -0.51 4.01 4.40 1auwA1 VAL 382 H -0.07 0.42 0.04 -0.55 8.24 8.07 1auwA1 VAL 382 HA -0.04 0.10 0.53 -0.75 4.13 3.97 1auwA1 VAL 382 HB -0.06 -0.04 -0.22 -0.04 2.12 1.76 1auwA1 VAL 382 HG13 -0.04 0.01 -0.16 -0.04 0.97 0.74 1auwA1 VAL 382 HG23 -0.12 0.01 -0.06 -0.04 0.95 0.74 1auwA1 PRO 383 HA 0.05 0.08 0.46 -0.51 4.44 4.52 1auwA1 PRO 383 HB2 0.01 -0.17 0.07 -0.04 2.28 2.14 1auwA1 PRO 383 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 1auwA1 PRO 383 HG2 0.00 0.03 0.11 -0.04 2.03 2.13 1auwA1 PRO 383 HG3 0.01 0.13 0.12 -0.04 2.03 2.24 1auwA1 PRO 383 HD2 -0.01 0.02 0.21 -0.04 3.68 3.85 1auwA1 PRO 383 HD3 -0.02 0.33 0.31 -0.04 3.65 4.24 1auwA1 PHE 384 H 0.19 0.17 0.18 -0.55 8.34 8.33 1auwA1 PHE 384 HA 0.01 0.14 0.30 -0.75 4.62 4.32 1auwA1 PHE 384 HB2 -0.01 0.08 0.15 -0.04 3.15 3.33 1auwA1 PHE 384 HB3 -0.01 -0.06 0.15 -0.04 3.06 3.09 1auwA1 PHE 384 HD2 -0.01 0.00 -0.03 -0.04 7.28 7.20 1auwA1 PHE 384 HE2 -0.05 0.02 -0.04 -0.04 7.38 7.26 1auwA1 PHE 384 HZ -0.17 0.02 -0.03 -0.04 7.32 7.10 1auwA1 ARG 385 H 0.06 0.10 -0.09 -0.55 8.46 7.98 1auwA1 ARG 385 HA -0.28 0.08 0.40 -0.75 4.34 3.79 1auwA1 ARG 385 HB2 0.01 0.02 0.11 -0.04 1.90 2.00 1auwA1 ARG 385 HB3 -0.01 -0.03 0.07 -0.04 1.80 1.80 1auwA1 ARG 385 HG2 -0.03 0.01 -0.20 -0.04 1.67 1.42 1auwA1 ARG 385 HG3 -0.03 0.01 0.03 -0.04 1.67 1.64 1auwA1 ARG 385 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 1auwA1 ARG 385 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.16 1auwA1 GLN 386 H -0.03 0.13 -0.24 -0.55 8.47 7.78 1auwA1 GLN 386 HA -0.02 0.04 0.42 -0.75 4.36 4.04 1auwA1 GLN 386 HB2 -0.02 0.13 0.07 -0.04 2.15 2.29 1auwA1 GLN 386 HB3 -0.02 0.03 0.00 -0.04 2.02 1.99 1auwA1 GLN 386 HG2 -0.01 0.01 0.02 -0.04 2.40 2.38 1auwA1 GLN 386 HG3 -0.01 -0.10 0.04 -0.04 2.39 2.28 1auwA1 GLN 386 HE21 -0.01 0.03 0.03 -0.04 6.97 6.98 1auwA1 GLN 386 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.64 1auwA1 ALA 387 H -0.04 0.61 -0.16 -0.55 8.40 8.26 1auwA1 ALA 387 HA -0.01 0.01 0.39 -0.75 4.34 3.97 1auwA1 ALA 387 HB3 0.01 0.05 -0.02 -0.04 1.41 1.41 1auwA1 HIS 388 H -0.11 0.45 -0.34 -0.55 8.41 7.86 1auwA1 HIS 388 HA -0.10 0.02 0.51 -0.75 4.63 4.30 1auwA1 HIS 388 HB2 -0.61 0.15 0.14 -0.04 3.26 2.90 1auwA1 HIS 388 HB3 -0.23 0.07 0.11 -0.04 3.20 3.11 1auwA1 HIS 388 HD2 -0.08 -0.00 0.01 -0.04 6.97 6.85 1auwA1 HIS 388 HE1 0.01 0.00 -0.02 -0.04 7.75 7.71 1auwA1 THR 389 H -0.01 0.42 -0.02 -0.55 8.28 8.12 1auwA1 THR 389 HA -0.03 0.01 0.40 -0.75 4.39 4.02 1auwA1 THR 389 HB -0.00 -0.03 0.06 -0.04 4.32 4.31 1auwA1 THR 389 HG23 -0.00 0.06 0.07 -0.04 1.22 1.32 1auwA1 ALA 390 H 0.01 0.53 -0.20 -0.55 8.40 8.19 1auwA1 ALA 390 HA 0.07 0.05 0.37 -0.75 4.34 4.07 1auwA1 ALA 390 HB3 0.11 0.05 0.03 -0.04 1.41 1.55 1auwA1 SER 391 H 0.03 0.44 -0.29 -0.55 8.46 8.09 1auwA1 SER 391 HA 0.09 0.01 0.40 -0.75 4.49 4.24 1auwA1 SER 391 HB2 -0.10 0.13 0.16 -0.04 3.95 4.10 1auwA1 SER 391 HB3 0.01 -0.02 0.08 -0.04 3.93 3.96 1auwA1 GLY 392 H -0.07 0.48 -0.16 -0.55 8.43 8.14 1auwA1 GLY 392 HA2 -0.03 -0.01 0.43 -0.51 4.01 3.89 1auwA1 GLY 392 HA3 -0.04 0.08 0.33 -0.51 4.01 3.86 1auwA1 LYS 393 H 0.02 0.63 -0.13 -0.55 8.42 8.38 1auwA1 LYS 393 HA 0.03 -0.02 0.47 -0.75 4.32 4.04 1auwA1 LYS 393 HB2 0.05 0.17 0.17 -0.04 1.87 2.22 1auwA1 LYS 393 HB3 0.03 -0.03 0.03 -0.04 1.79 1.78 1auwA1 LYS 393 HG2 -0.01 -0.08 0.03 -0.04 1.46 1.36 1auwA1 LYS 393 HG3 0.01 0.20 0.03 -0.04 1.46 1.65 1auwA1 LYS 393 HD2 0.03 0.03 -0.02 -0.04 1.69 1.69 1auwA1 LYS 393 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 1auwA1 LYS 393 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.89 1auwA1 LYS 393 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.87 1auwA1 ALA 394 H 0.04 0.51 -0.22 -0.55 8.40 8.19 1auwA1 ALA 394 HA -0.01 0.01 0.39 -0.75 4.34 3.98 1auwA1 ALA 394 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 1auwA1 VAL 395 H 0.02 0.52 -0.17 -0.55 8.24 8.06 1auwA1 VAL 395 HA -0.00 -0.04 0.42 -0.75 4.13 3.75 1auwA1 VAL 395 HB 0.02 0.13 0.23 -0.04 2.12 2.46 1auwA1 VAL 395 HG13 0.01 -0.03 -0.06 -0.04 0.97 0.86 1auwA1 VAL 395 HG23 0.01 0.07 0.06 -0.04 0.95 1.05 1auwA1 HIS 396 H 0.11 0.71 0.03 -0.55 8.41 8.71 1auwA1 HIS 396 HA -0.01 -0.01 0.40 -0.75 4.63 4.25 1auwA1 HIS 396 HB2 -0.01 0.05 0.14 -0.04 3.26 3.41 1auwA1 HIS 396 HB3 -0.01 0.06 0.14 -0.04 3.20 3.35 1auwA1 HIS 396 HD2 -0.00 -0.01 0.02 -0.04 6.97 6.93 1auwA1 HIS 396 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.67 1auwA1 LEU 397 H 0.10 0.65 -0.13 -0.55 8.37 8.45 1auwA1 LEU 397 HA 0.06 -0.02 0.38 -0.75 4.35 4.02 1auwA1 LEU 397 HB2 0.05 0.02 0.10 -0.04 1.64 1.77 1auwA1 LEU 397 HB3 0.01 0.12 0.13 -0.04 1.64 1.86 1auwA1 LEU 397 HG -0.02 -0.03 -0.26 -0.04 1.64 1.29 1auwA1 LEU 397 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1auwA1 LEU 397 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 1auwA1 ALA 398 H -0.03 0.49 -0.32 -0.55 8.40 8.00 1auwA1 ALA 398 HA -0.06 -0.05 0.22 -0.75 4.34 3.70 1auwA1 ALA 398 HB3 -0.06 0.05 -0.10 -0.04 1.41 1.25 1auwA1 GLU 399 H -0.09 0.49 -0.16 -0.55 8.60 8.30 1auwA1 GLU 399 HA -0.08 -0.00 0.33 -0.75 4.29 3.78 1auwA1 GLU 399 HB2 -0.30 0.22 0.27 -0.04 2.09 2.24 1auwA1 GLU 399 HB3 -0.17 -0.07 0.04 -0.04 1.99 1.75 1auwA1 GLU 399 HG2 -0.07 -0.07 0.05 -0.04 2.34 2.22 1auwA1 GLU 399 HG3 -0.08 0.30 0.05 -0.04 2.34 2.57 1auwA1 THR 400 H -0.19 0.63 -0.00 -0.55 8.28 8.17 1auwA1 THR 400 HA -0.09 -0.01 0.40 -0.75 4.39 3.93 1auwA1 THR 400 HB -0.02 -0.04 0.04 -0.04 4.32 4.26 1auwA1 THR 400 HG23 -0.09 -0.03 0.04 -0.04 1.22 1.10 1auwA1 LYS 401 H -0.06 0.45 -0.46 -0.55 8.42 7.80 1auwA1 LYS 401 HA -0.03 0.07 0.65 -0.75 4.32 4.25 1auwA1 LYS 401 HB2 -0.05 0.06 0.08 -0.04 1.87 1.92 1auwA1 LYS 401 HB3 -0.04 -0.10 0.11 -0.04 1.79 1.72 1auwA1 LYS 401 HG2 -0.02 -0.05 -0.03 -0.04 1.46 1.31 1auwA1 LYS 401 HG3 -0.03 0.16 -0.04 -0.04 1.46 1.51 1auwA1 LYS 401 HD2 -0.02 -0.05 -0.07 -0.04 1.69 1.50 1auwA1 LYS 401 HD3 -0.04 -0.02 -0.16 -0.04 1.68 1.43 1auwA1 LYS 401 HE2 -0.04 0.03 -0.02 -0.04 2.99 2.92 1auwA1 LYS 401 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1auwA1 GLY 402 H -0.06 0.58 -0.25 -0.55 8.43 8.16 1auwA1 GLY 402 HA2 -0.04 0.02 0.34 -0.51 4.01 3.82 1auwA1 GLY 402 HA3 -0.04 -0.03 0.42 -0.51 4.01 3.85 1auwA1 ILE 403 H -0.06 0.43 -0.18 -0.55 8.25 7.89 1auwA1 ILE 403 HA -0.05 0.18 0.87 -0.75 4.18 4.42 1auwA1 ILE 403 HB -0.08 -0.17 0.11 -0.04 1.89 1.71 1auwA1 ILE 403 HG12 -0.06 0.07 -0.16 -0.04 1.49 1.29 1auwA1 ILE 403 HG13 -0.08 -0.04 -0.28 -0.04 1.21 0.77 1auwA1 ILE 403 HG23 -0.05 0.06 -0.17 -0.04 0.93 0.73 1auwA1 ILE 403 HD13 -0.07 -0.02 -0.18 -0.04 0.88 0.56 1auwA1 THR 404 H -0.08 0.12 0.12 -0.55 8.28 7.89 1auwA1 THR 404 HA -0.07 0.24 0.83 -0.75 4.39 4.64 1auwA1 THR 404 HB -0.09 -0.14 0.09 -0.04 4.32 4.14 1auwA1 THR 404 HG23 -0.04 0.04 -0.02 -0.04 1.22 1.16 1auwA1 ILE 405 H -0.08 0.15 0.10 -0.55 8.25 7.86 1auwA1 ILE 405 HA -0.13 0.15 0.31 -0.75 4.18 3.75 1auwA1 ILE 405 HB -0.02 0.01 0.07 -0.04 1.89 1.92 1auwA1 ILE 405 HG12 0.15 -0.01 -0.09 -0.04 1.49 1.50 1auwA1 ILE 405 HG13 0.10 0.03 -0.13 -0.04 1.21 1.16 1auwA1 ILE 405 HG23 -0.01 0.00 -0.13 -0.04 0.93 0.74 1auwA1 ILE 405 HD13 -0.01 0.02 -0.14 -0.04 0.88 0.71 1auwA1 ASN 406 H -0.36 0.02 -0.21 -0.55 8.53 7.44 1auwA1 ASN 406 HA -2.03 0.13 0.36 -0.75 4.76 2.47 1auwA1 ASN 406 HB2 -0.44 0.09 0.09 -0.04 2.88 2.58 1auwA1 ASN 406 HB3 -0.53 -0.02 0.08 -0.04 2.79 2.29 1auwA1 ASN 406 HD21 -0.10 0.00 -0.03 -0.04 7.03 6.86 1auwA1 ASN 406 HD22 -0.15 0.07 -0.04 -0.04 7.74 7.58 1auwA1 LYS 407 H -0.28 0.38 -0.53 -0.55 8.42 7.44 1auwA1 LYS 407 HA -0.18 0.12 0.61 -0.75 4.32 4.12 1auwA1 LYS 407 HB2 -0.14 -0.18 0.09 -0.04 1.87 1.60 1auwA1 LYS 407 HB3 -0.12 0.06 -0.03 -0.04 1.79 1.66 1auwA1 LYS 407 HG2 -0.08 -0.00 0.04 -0.04 1.46 1.38 1auwA1 LYS 407 HG3 -0.09 0.00 0.09 -0.04 1.46 1.42 1auwA1 LYS 407 HD2 -0.07 0.00 0.02 -0.04 1.69 1.60 1auwA1 LYS 407 HD3 -0.11 0.07 0.01 -0.04 1.68 1.61 1auwA1 LYS 407 HE2 -0.08 0.02 -0.03 -0.04 2.99 2.86 1auwA1 LYS 407 HE3 -0.12 -0.09 -0.07 -0.04 2.99 2.67 1auwA1 LEU 408 H -0.25 0.34 -0.23 -0.55 8.37 7.68 1auwA1 LEU 408 HA -0.11 -0.03 0.42 -0.75 4.35 3.88 1auwA1 LEU 408 HB2 -0.19 0.25 0.13 -0.04 1.64 1.80 1auwA1 LEU 408 HB3 -0.14 -0.06 -0.12 -0.04 1.64 1.28 1auwA1 LEU 408 HG -0.09 -0.06 -0.05 -0.04 1.64 1.41 1auwA1 LEU 408 HD13 -0.10 0.00 -0.14 -0.04 0.93 0.66 1auwA1 LEU 408 HD23 -0.10 0.01 -0.00 -0.04 0.89 0.76 1auwA1 SER 409 H -0.07 0.08 0.20 -0.55 8.46 8.12 1auwA1 SER 409 HA -0.06 0.21 0.60 -0.75 4.49 4.49 1auwA1 SER 409 HB2 -0.04 -0.09 0.12 -0.04 3.95 3.90 1auwA1 SER 409 HB3 -0.03 -0.08 0.10 -0.04 3.93 3.88 1auwA1 LEU 410 H -0.02 0.22 0.13 -0.55 8.37 8.15 1auwA1 LEU 410 HA -0.02 0.09 0.21 -0.75 4.35 3.88 1auwA1 LEU 410 HB2 0.00 -0.00 0.12 -0.04 1.64 1.72 1auwA1 LEU 410 HB3 0.02 0.06 -0.10 -0.04 1.64 1.59 1auwA1 LEU 410 HG 0.02 0.05 -0.07 -0.04 1.64 1.60 1auwA1 LEU 410 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.83 1auwA1 LEU 410 HD23 0.07 0.01 -0.23 -0.04 0.89 0.69 1auwA1 GLU 411 H -0.01 0.05 -0.39 -0.55 8.60 7.70 1auwA1 GLU 411 HA 0.01 0.09 0.34 -0.75 4.29 3.98 1auwA1 GLU 411 HB2 -0.01 0.02 0.01 -0.04 2.09 2.06 1auwA1 GLU 411 HB3 0.00 0.06 0.03 -0.04 1.99 2.04 1auwA1 GLU 411 HG2 -0.01 -0.11 0.01 -0.04 2.34 2.19 1auwA1 GLU 411 HG3 -0.01 0.07 0.01 -0.04 2.34 2.37 1auwA1 ASP 412 H -0.03 0.17 -0.15 -0.55 8.40 7.85 1auwA1 ASP 412 HA -0.01 0.06 0.32 -0.75 4.63 4.24 1auwA1 ASP 412 HB2 -0.07 0.07 0.01 -0.04 2.71 2.69 1auwA1 ASP 412 HB3 -0.04 0.03 -0.01 -0.04 2.70 2.64 1auwA1 LEU 413 H -0.07 0.35 -0.28 -0.55 8.37 7.82 1auwA1 LEU 413 HA -0.22 0.05 0.41 -0.75 4.35 3.83 1auwA1 LEU 413 HB2 -0.12 -0.01 0.01 -0.04 1.64 1.48 1auwA1 LEU 413 HB3 -0.37 -0.00 -0.07 -0.04 1.64 1.16 1auwA1 LEU 413 HG -0.91 -0.02 -0.08 -0.04 1.64 0.59 1auwA1 LEU 413 HD13 -0.36 -0.01 -0.11 -0.04 0.93 0.41 1auwA1 LEU 413 HD23 -0.13 0.01 -0.34 -0.04 0.89 0.39 1auwA1 LYS 414 H 0.06 0.70 -0.07 -0.55 8.42 8.57 1auwA1 LYS 414 HA 0.20 0.21 0.27 -0.75 4.32 4.24 1auwA1 LYS 414 HB2 0.06 0.06 0.08 -0.04 1.87 2.03 1auwA1 LYS 414 HB3 0.07 -0.06 -0.02 -0.04 1.79 1.74 1auwA1 LYS 414 HG2 0.08 0.28 0.07 -0.04 1.46 1.86 1auwA1 LYS 414 HG3 0.06 -0.13 -0.04 -0.04 1.46 1.31 1auwA1 LYS 414 HD2 0.16 0.01 0.06 -0.04 1.69 1.89 1auwA1 LYS 414 HD3 0.12 -0.03 -0.03 -0.04 1.68 1.71 1auwA1 LYS 414 HE2 0.07 0.16 0.11 -0.04 2.99 3.29 1auwA1 LYS 414 HE3 0.06 -0.12 0.03 -0.04 2.99 2.91 1auwA1 SER 415 H 0.05 0.35 -0.39 -0.55 8.46 7.93 1auwA1 SER 415 HA 0.05 0.00 0.33 -0.75 4.49 4.12 1auwA1 SER 415 HB2 0.03 -0.07 0.04 -0.04 3.95 3.91 1auwA1 SER 415 HB3 0.03 -0.02 0.06 -0.04 3.93 3.95 1auwA1 ILE 416 H 0.12 0.38 -0.43 -0.55 8.25 7.77 1auwA1 ILE 416 HA 0.08 0.03 0.60 -0.75 4.18 4.13 1auwA1 ILE 416 HB 0.28 0.13 0.18 -0.04 1.89 2.45 1auwA1 ILE 416 HG12 0.06 -0.07 -0.06 -0.04 1.49 1.37 1auwA1 ILE 416 HG13 0.05 0.14 0.00 -0.04 1.21 1.36 1auwA1 ILE 416 HG23 0.17 -0.01 -0.01 -0.04 0.93 1.03 1auwA1 ILE 416 HD13 0.00 -0.03 -0.12 -0.04 0.88 0.69 1auwA1 SER 417 H 0.32 0.58 0.08 -0.55 8.46 8.89 1auwA1 SER 417 HA 0.03 0.17 0.65 -0.75 4.49 4.59 1auwA1 SER 417 HB2 -0.03 0.08 -0.23 -0.04 3.95 3.73 1auwA1 SER 417 HB3 -0.41 -0.06 -0.03 -0.04 3.93 3.39 1auwA1 PRO 418 HA 0.06 0.11 0.50 -0.51 4.44 4.59 1auwA1 PRO 418 HB2 -0.01 0.00 -0.03 -0.04 2.28 2.20 1auwA1 PRO 418 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 1auwA1 PRO 418 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 1auwA1 PRO 418 HG3 0.02 0.11 0.05 -0.04 2.03 2.17 1auwA1 PRO 418 HD2 -0.03 0.05 0.18 -0.04 3.68 3.84 1auwA1 PRO 418 HD3 0.01 0.23 0.16 -0.04 3.65 4.01 1auwA1 GLN 419 H -0.12 0.04 -0.42 -0.55 8.47 7.43 1auwA1 GLN 419 HA -0.06 0.12 0.45 -0.75 4.36 4.11 1auwA1 GLN 419 HB2 -0.27 -0.04 -0.04 -0.04 2.15 1.75 1auwA1 GLN 419 HB3 -0.23 0.01 0.01 -0.04 2.02 1.76 1auwA1 GLN 419 HG2 -0.13 0.01 -0.07 -0.04 2.40 2.16 1auwA1 GLN 419 HG3 -0.10 0.06 -0.01 -0.04 2.39 2.29 1auwA1 GLN 419 HE21 -0.04 -0.01 -0.07 -0.04 6.97 6.81 1auwA1 GLN 419 HE22 -0.05 0.05 -0.13 -0.04 7.69 7.53 1auwA1 PHE 420 H 0.04 0.35 -0.46 -0.55 8.34 7.73 1auwA1 PHE 420 HA 0.34 0.03 0.57 -0.75 4.62 4.80 1auwA1 PHE 420 HB2 0.07 0.12 -0.09 -0.04 3.15 3.21 1auwA1 PHE 420 HB3 0.06 -0.06 -0.06 -0.04 3.06 2.96 1auwA1 PHE 420 HD2 0.06 0.16 -0.05 -0.04 7.28 7.40 1auwA1 PHE 420 HE2 0.06 0.03 -0.05 -0.04 7.38 7.37 1auwA1 PHE 420 HZ 0.06 -0.02 -0.15 -0.04 7.32 7.16 1auwA1 SER 421 H 0.40 0.16 0.18 -0.55 8.46 8.66 1auwA1 SER 421 HA 0.13 0.22 0.67 -0.75 4.49 4.75 1auwA1 SER 421 HB2 0.18 -0.04 -0.01 -0.04 3.95 4.04 1auwA1 SER 421 HB3 0.09 -0.13 0.14 -0.04 3.93 3.99 1auwA1 SER 422 H 0.07 0.22 0.14 -0.55 8.46 8.35 1auwA1 SER 422 HA 0.04 0.07 0.36 -0.75 4.49 4.21 1auwA1 SER 422 HB2 0.04 0.02 0.07 -0.04 3.95 4.04 1auwA1 SER 422 HB3 0.03 0.05 0.09 -0.04 3.93 4.06 1auwA1 ASP 423 H 0.09 0.12 -0.24 -0.55 8.40 7.82 1auwA1 ASP 423 HA 0.04 0.06 0.39 -0.75 4.63 4.37 1auwA1 ASP 423 HB2 0.11 0.04 0.06 -0.04 2.71 2.88 1auwA1 ASP 423 HB3 0.07 0.02 0.08 -0.04 2.70 2.83 1auwA1 VAL 424 H 0.03 0.69 -0.43 -0.55 8.24 7.97 1auwA1 VAL 424 HA -0.65 0.03 0.33 -0.75 4.13 3.09 1auwA1 VAL 424 HB -0.18 -0.06 0.16 -0.04 2.12 2.00 1auwA1 VAL 424 HG13 -0.02 0.02 -0.15 -0.04 0.97 0.78 1auwA1 VAL 424 HG23 -0.58 -0.01 0.03 -0.04 0.95 0.35 1auwA1 SER 425 H -0.02 0.43 -0.38 -0.55 8.46 7.94 1auwA1 SER 425 HA 0.17 0.08 0.43 -0.75 4.49 4.41 1auwA1 SER 425 HB2 0.03 -0.00 0.00 -0.04 3.95 3.94 1auwA1 SER 425 HB3 0.03 0.01 0.12 -0.04 3.93 4.06 1auwA1 GLN 426 H -0.04 0.40 -0.17 -0.55 8.47 8.12 1auwA1 GLN 426 HA -0.03 0.01 0.27 -0.75 4.36 3.85 1auwA1 GLN 426 HB2 -0.01 0.28 0.15 -0.04 2.15 2.52 1auwA1 GLN 426 HB3 -0.03 -0.00 -0.11 -0.04 2.02 1.84 1auwA1 GLN 426 HG2 0.00 -0.01 0.01 -0.04 2.40 2.37 1auwA1 GLN 426 HG3 -0.01 -0.04 0.03 -0.04 2.39 2.33 1auwA1 GLN 426 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 1auwA1 GLN 426 HE22 0.02 0.01 0.02 -0.04 7.69 7.69 1auwA1 VAL 427 H -0.29 0.29 -0.59 -0.55 8.24 7.10 1auwA1 VAL 427 HA -0.21 0.03 0.34 -0.75 4.13 3.53 1auwA1 VAL 427 HB -1.03 0.26 0.10 -0.04 2.12 1.41 1auwA1 VAL 427 HG13 -0.52 -0.04 -0.25 -0.04 0.97 0.11 1auwA1 VAL 427 HG23 -0.33 -0.02 -0.01 -0.04 0.95 0.55 1auwA1 PHE 428 H -0.36 0.38 -0.22 -0.55 8.34 7.58 1auwA1 PHE 428 HA -0.20 0.03 0.46 -0.75 4.62 4.16 1auwA1 PHE 428 HB2 -0.13 0.12 0.24 -0.04 3.15 3.34 1auwA1 PHE 428 HB3 -0.17 -0.10 0.15 -0.04 3.06 2.89 1auwA1 PHE 428 HD2 -0.12 0.00 0.00 -0.04 7.28 7.12 1auwA1 PHE 428 HE2 -0.13 -0.04 -0.17 -0.04 7.38 7.00 1auwA1 PHE 428 HZ -0.18 -0.00 -0.12 -0.04 7.32 6.98 1auwA1 ASN 429 H -0.16 0.71 -0.20 -0.55 8.53 8.33 1auwA1 ASN 429 HA -0.20 0.08 0.70 -0.75 4.76 4.59 1auwA1 ASN 429 HB2 -0.05 0.14 -0.16 -0.04 2.88 2.76 1auwA1 ASN 429 HB3 -0.05 0.21 0.03 -0.04 2.79 2.94 1auwA1 ASN 429 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 1auwA1 ASN 429 HD22 -0.01 0.10 -0.01 -0.04 7.74 7.78 1auwA1 PHE 430 H -0.25 0.23 0.10 -0.55 8.34 7.86 1auwA1 PHE 430 HA 0.03 0.13 0.44 -0.75 4.62 4.47 1auwA1 PHE 430 HB2 0.01 0.01 0.12 -0.04 3.15 3.25 1auwA1 PHE 430 HB3 0.01 0.03 0.03 -0.04 3.06 3.09 1auwA1 PHE 430 HD2 0.02 -0.00 -0.00 -0.04 7.28 7.25 1auwA1 PHE 430 HE2 0.01 0.09 -0.13 -0.04 7.38 7.31 1auwA1 PHE 430 HZ 0.01 -0.10 -0.65 -0.04 7.32 6.54 1auwA1 VAL 431 H 0.11 0.12 -0.09 -0.55 8.24 7.83 1auwA1 VAL 431 HA 0.10 0.10 0.35 -0.75 4.13 3.92 1auwA1 VAL 431 HB 0.05 -0.00 0.06 -0.04 2.12 2.19 1auwA1 VAL 431 HG13 0.05 0.01 -0.04 -0.04 0.97 0.96 1auwA1 VAL 431 HG23 0.07 0.02 0.06 -0.04 0.95 1.06 1auwA1 ASN 432 H 0.03 0.08 -0.27 -0.55 8.53 7.82 1auwA1 ASN 432 HA 0.02 -0.01 0.30 -0.75 4.76 4.31 1auwA1 ASN 432 HB2 -0.03 0.23 0.09 -0.04 2.88 3.14 1auwA1 ASN 432 HB3 -0.02 -0.00 -0.02 -0.04 2.79 2.71 1auwA1 ASN 432 HD21 -0.01 -0.09 0.01 -0.04 7.03 6.90 1auwA1 ASN 432 HD22 -0.03 0.51 0.12 -0.04 7.74 8.30 1auwA1 SER 433 H 0.06 0.27 -0.48 -0.55 8.46 7.77 1auwA1 SER 433 HA 0.06 0.02 0.47 -0.75 4.49 4.29 1auwA1 SER 433 HB2 0.10 0.05 0.15 -0.04 3.95 4.21 1auwA1 SER 433 HB3 0.19 0.22 0.28 -0.04 3.93 4.57 1auwA1 VAL 434 H 0.14 0.52 0.02 -0.55 8.24 8.36 1auwA1 VAL 434 HA 0.30 0.05 0.32 -0.75 4.13 4.05 1auwA1 VAL 434 HB 0.11 0.08 0.14 -0.04 2.12 2.41 1auwA1 VAL 434 HG13 0.10 -0.06 -0.22 -0.04 0.97 0.75 1auwA1 VAL 434 HG23 0.10 0.07 -0.16 -0.04 0.95 0.92 1auwA1 GLU 435 H 0.08 0.60 -0.18 -0.55 8.60 8.56 1auwA1 GLU 435 HA 0.07 -0.14 0.26 -0.75 4.29 3.73 1auwA1 GLU 435 HB2 0.03 0.15 0.05 -0.04 2.09 2.28 1auwA1 GLU 435 HB3 0.02 -0.05 0.10 -0.04 1.99 2.03 1auwA1 GLU 435 HG2 0.05 0.14 0.05 -0.04 2.34 2.55 1auwA1 GLU 435 HG3 0.03 -0.01 -0.01 -0.04 2.34 2.32 1auwA1 GLN 436 H -0.03 0.47 -0.67 -0.55 8.47 7.70 1auwA1 GLN 436 HA -0.12 0.05 0.51 -0.75 4.36 4.05 1auwA1 GLN 436 HB2 -0.72 0.08 0.08 -0.04 2.15 1.55 1auwA1 GLN 436 HB3 -0.39 -0.10 0.07 -0.04 2.02 1.57 1auwA1 GLN 436 HG2 -0.10 -0.08 0.05 -0.04 2.40 2.23 1auwA1 GLN 436 HG3 -0.08 0.31 0.15 -0.04 2.39 2.73 1auwA1 GLN 436 HE21 0.03 -0.14 0.06 -0.04 6.97 6.88 1auwA1 GLN 436 HE22 0.03 0.44 0.21 -0.04 7.69 8.33 1auwA1 TYR 437 H 0.03 0.59 -0.04 -0.55 8.29 8.33 1auwA1 TYR 437 HA 0.01 0.13 0.67 -0.75 4.56 4.61 1auwA1 TYR 437 HB2 0.02 0.01 0.30 -0.04 3.06 3.34 1auwA1 TYR 437 HB3 0.01 -0.11 0.28 -0.04 2.98 3.12 1auwA1 TYR 437 HD2 0.02 0.14 0.13 -0.04 7.15 7.40 1auwA1 TYR 437 HE2 0.03 0.04 -0.03 -0.04 6.85 6.85 1auwA1 THR 438 H -0.02 0.50 -0.19 -0.55 8.28 8.03 1auwA1 THR 438 HA 0.04 -0.02 0.49 -0.75 4.39 4.15 1auwA1 THR 438 HB 0.01 -0.04 0.00 -0.04 4.32 4.25 1auwA1 THR 438 HG23 0.01 0.02 -0.06 -0.04 1.22 1.15 1auwA1 ALA 439 H 0.02 0.07 -0.05 -0.55 8.40 7.90 1auwA1 ALA 439 HA 0.01 0.02 0.43 -0.75 4.34 4.05 1auwA1 ALA 439 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1auwA1 LEU 440 H 0.01 0.07 0.15 -0.55 8.37 8.06 1auwA1 LEU 440 HA 0.01 0.01 0.38 -0.75 4.35 4.00 1auwA1 LEU 440 HB2 0.00 -0.02 0.13 -0.04 1.64 1.71 1auwA1 LEU 440 HB3 0.00 0.04 -0.02 -0.04 1.64 1.62 1auwA1 LEU 440 HG 0.00 -0.02 0.13 -0.04 1.64 1.71 1auwA1 LEU 440 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 1auwA1 LEU 440 HD23 0.00 0.01 0.03 -0.04 0.89 0.90 1auwA1 GLY 441 H 0.01 0.12 0.14 -0.55 8.43 8.16 1auwA1 GLY 441 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.83 1auwA1 GLY 441 HA3 -0.00 0.13 0.69 -0.51 4.01 4.31 1auwA1 GLY 442 H 0.04 0.45 -0.24 -0.55 8.43 8.14 1auwA1 GLY 442 HA2 0.02 0.04 0.40 -0.51 4.01 3.97 1auwA1 GLY 442 HA3 0.12 0.07 0.32 -0.51 4.01 4.00 1auwA1 THR 443 H 0.05 0.09 0.23 -0.55 8.28 8.10 1auwA1 THR 443 HA 0.02 0.14 0.57 -0.75 4.39 4.36 1auwA1 THR 443 HB 0.05 0.09 0.05 -0.04 4.32 4.47 1auwA1 THR 443 HG23 0.02 0.01 0.22 -0.04 1.22 1.43 1auwA1 ALA 444 H 0.14 0.45 -0.13 -0.55 8.40 8.32 1auwA1 ALA 444 HA 0.09 0.05 0.23 -0.75 4.34 3.96 1auwA1 ALA 444 HB3 0.06 -0.02 -0.29 -0.04 1.41 1.12 1auwA1 LYS 445 H 0.05 0.16 0.13 -0.55 8.42 8.20 1auwA1 LYS 445 HA 0.04 0.14 0.38 -0.75 4.32 4.12 1auwA1 LYS 445 HB2 0.04 0.03 0.16 -0.04 1.87 2.07 1auwA1 LYS 445 HB3 0.03 -0.01 0.07 -0.04 1.79 1.84 1auwA1 LYS 445 HG2 0.03 -0.03 -0.01 -0.04 1.46 1.41 1auwA1 LYS 445 HG3 0.04 0.09 0.08 -0.04 1.46 1.63 1auwA1 LYS 445 HD2 0.04 0.01 0.01 -0.04 1.69 1.71 1auwA1 LYS 445 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 1auwA1 LYS 445 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1auwA1 LYS 445 HE3 0.04 0.04 -0.06 -0.04 2.99 2.96 1auwA1 SER 446 H 0.03 0.09 -0.22 -0.55 8.46 7.81 1auwA1 SER 446 HA 0.02 0.07 0.30 -0.75 4.49 4.12 1auwA1 SER 446 HB2 0.01 0.04 0.00 -0.04 3.95 3.97 1auwA1 SER 446 HB3 0.02 0.01 0.05 -0.04 3.93 3.97 1auwA1 SER 447 H 0.03 0.22 -0.49 -0.55 8.46 7.68 1auwA1 SER 447 HA 0.02 0.00 0.45 -0.75 4.49 4.21 1auwA1 SER 447 HB2 0.04 0.30 -0.09 -0.04 3.95 4.16 1auwA1 SER 447 HB3 0.02 -0.16 -0.04 -0.04 3.93 3.71 1auwA1 VAL 448 H 0.03 0.53 -0.13 -0.55 8.24 8.12 1auwA1 VAL 448 HA 0.00 0.03 0.30 -0.75 4.13 3.70 1auwA1 VAL 448 HB 0.03 0.08 0.16 -0.04 2.12 2.34 1auwA1 VAL 448 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 1auwA1 VAL 448 HG23 0.03 0.05 -0.06 -0.04 0.95 0.92 1auwA1 THR 449 H 0.02 0.56 -0.16 -0.55 8.28 8.15 1auwA1 THR 449 HA 0.01 0.02 0.24 -0.75 4.39 3.90 1auwA1 THR 449 HB 0.01 0.06 -0.01 -0.04 4.32 4.34 1auwA1 THR 449 HG23 0.01 -0.02 0.00 -0.04 1.22 1.18 1auwA1 THR 450 H 0.01 0.37 -0.36 -0.55 8.28 7.75 1auwA1 THR 450 HA 0.00 -0.00 0.48 -0.75 4.39 4.12 1auwA1 THR 450 HB 0.00 0.12 0.23 -0.04 4.32 4.63 1auwA1 THR 450 HG23 -0.00 -0.03 -0.04 -0.04 1.22 1.11 1auwA1 GLN 451 H -0.00 0.67 -0.11 -0.55 8.47 8.48 1auwA1 GLN 451 HA -0.01 -0.04 0.38 -0.75 4.36 3.94 1auwA1 GLN 451 HB2 -0.02 0.19 0.20 -0.04 2.15 2.48 1auwA1 GLN 451 HB3 -0.03 -0.07 0.02 -0.04 2.02 1.90 1auwA1 GLN 451 HG2 -0.02 -0.09 0.02 -0.04 2.40 2.27 1auwA1 GLN 451 HG3 -0.01 0.23 0.03 -0.04 2.39 2.60 1auwA1 GLN 451 HE21 -0.02 0.03 -0.16 -0.04 6.97 6.78 1auwA1 GLN 451 HE22 -0.00 -0.04 -0.40 -0.04 7.69 7.21 1auwA1 ILE 452 H -0.01 0.60 -0.05 -0.55 8.25 8.24 1auwA1 ILE 452 HA -0.01 -0.02 0.28 -0.75 4.18 3.67 1auwA1 ILE 452 HB 0.00 0.13 0.14 -0.04 1.89 2.13 1auwA1 ILE 452 HG12 -0.01 -0.01 0.00 -0.04 1.49 1.44 1auwA1 ILE 452 HG13 -0.01 0.11 0.00 -0.04 1.21 1.28 1auwA1 ILE 452 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.73 1auwA1 ILE 452 HD13 0.01 -0.02 -0.14 -0.04 0.88 0.69 1auwA1 GLU 453 H -0.00 0.51 -0.25 -0.55 8.60 8.30 1auwA1 GLU 453 HA -0.00 0.01 0.42 -0.75 4.29 3.97 1auwA1 GLU 453 HB2 -0.00 0.13 0.17 -0.04 2.09 2.35 1auwA1 GLU 453 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.92 1auwA1 GLU 453 HG2 0.00 -0.06 0.02 -0.04 2.34 2.27 1auwA1 GLU 453 HG3 0.00 0.21 0.11 -0.04 2.34 2.63 1auwA1 GLN 454 H -0.01 0.63 -0.01 -0.55 8.47 8.54 1auwA1 GLN 454 HA -0.01 -0.02 0.46 -0.75 4.36 4.04 1auwA1 GLN 454 HB2 -0.01 0.11 0.22 -0.04 2.15 2.43 1auwA1 GLN 454 HB3 -0.01 -0.07 0.04 -0.04 2.02 1.94 1auwA1 GLN 454 HG2 -0.01 -0.07 0.05 -0.04 2.40 2.34 1auwA1 GLN 454 HG3 -0.01 0.23 0.12 -0.04 2.39 2.70 1auwA1 GLN 454 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 1auwA1 GLN 454 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 1auwA1 LEU 455 H -0.01 0.79 -0.05 -0.55 8.37 8.55 1auwA1 LEU 455 HA -0.02 0.00 0.43 -0.75 4.35 4.01 1auwA1 LEU 455 HB2 -0.02 0.13 0.03 -0.04 1.64 1.74 1auwA1 LEU 455 HB3 -0.02 -0.05 -0.03 -0.04 1.64 1.50 1auwA1 LEU 455 HG -0.03 0.09 0.01 -0.04 1.64 1.67 1auwA1 LEU 455 HD13 -0.04 -0.01 -0.12 -0.04 0.93 0.71 1auwA1 LEU 455 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 1auwA1 ARG 456 H -0.01 0.43 -0.33 -0.55 8.46 8.01 1auwA1 ARG 456 HA -0.01 0.02 0.57 -0.75 4.34 4.17 1auwA1 ARG 456 HB2 -0.00 0.14 0.19 -0.04 1.90 2.19 1auwA1 ARG 456 HB3 -0.00 -0.06 0.01 -0.04 1.80 1.71 1auwA1 ARG 456 HG2 -0.00 -0.06 0.01 -0.04 1.67 1.57 1auwA1 ARG 456 HG3 -0.00 0.17 0.04 -0.04 1.67 1.84 1auwA1 ARG 456 HD2 0.00 0.00 -0.09 -0.04 3.22 3.09 1auwA1 ARG 456 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12 1auwA1 GLU 457 H -0.01 0.47 -0.12 -0.55 8.60 8.40 1auwA1 GLU 457 HA -0.00 0.02 0.43 -0.75 4.29 3.97 1auwA1 GLU 457 HB2 -0.00 0.05 0.15 -0.04 2.09 2.25 1auwA1 GLU 457 HB3 -0.01 0.15 0.22 -0.04 1.99 2.31 1auwA1 GLU 457 HG2 -0.00 -0.01 -0.11 -0.04 2.34 2.17 1auwA1 GLU 457 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.31 1auwA1 LEU 458 H -0.01 0.49 -0.16 -0.55 8.37 8.14 1auwA1 LEU 458 HA -0.01 0.01 0.34 -0.75 4.35 3.94 1auwA1 LEU 458 HB2 -0.01 0.13 0.17 -0.04 1.64 1.89 1auwA1 LEU 458 HB3 -0.01 -0.04 -0.02 -0.04 1.64 1.54 1auwA1 LEU 458 HG -0.01 0.24 0.08 -0.04 1.64 1.91 1auwA1 LEU 458 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.81 1auwA1 LEU 458 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.81 1auwA1 MET 459 H -0.01 0.48 -0.16 -0.55 8.47 8.24 1auwA1 MET 459 HA -0.00 0.01 0.40 -0.75 4.52 4.17 1auwA1 MET 459 HB2 -0.00 0.09 0.13 -0.04 2.15 2.33 1auwA1 MET 459 HB3 -0.00 -0.03 0.01 -0.04 2.03 1.96 1auwA1 MET 459 HG2 -0.00 -0.06 0.05 -0.04 2.63 2.58 1auwA1 MET 459 HG3 -0.01 0.25 0.11 -0.04 2.56 2.87 1auwA1 MET 459 HE3 -0.01 0.02 -0.15 -0.04 2.10 1.92 1auwA1 LYS 460 H -0.01 0.43 -0.40 -0.55 8.42 7.89 1auwA1 LYS 460 HA -0.01 0.01 0.38 -0.75 4.32 3.95 1auwA1 LYS 460 HB2 -0.00 0.17 0.09 -0.04 1.87 2.08 1auwA1 LYS 460 HB3 -0.01 -0.08 0.07 -0.04 1.79 1.73 1auwA1 LYS 460 HG2 -0.00 0.56 0.18 -0.04 1.46 2.15 1auwA1 LYS 460 HG3 -0.00 -0.10 0.03 -0.04 1.46 1.35 1auwA1 LYS 460 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.61 1auwA1 LYS 460 HD3 -0.00 -0.04 -0.07 -0.04 1.68 1.53 1auwA1 LYS 460 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1auwA1 LYS 460 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.87 1auwA1 LYS 461 H -0.01 0.40 -0.36 -0.55 8.42 7.90 1auwA1 LYS 461 HA -0.01 0.06 0.64 -0.75 4.32 4.26 1auwA1 LYS 461 HB2 -0.01 0.15 0.11 -0.04 1.87 2.09 1auwA1 LYS 461 HB3 -0.01 -0.07 0.07 -0.04 1.79 1.74 1auwA1 LYS 461 HG2 -0.01 -0.05 -0.01 -0.04 1.46 1.35 1auwA1 LYS 461 HG3 -0.01 0.25 0.05 -0.04 1.46 1.72 1auwA1 LYS 461 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1auwA1 LYS 461 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.58 1auwA1 LYS 461 HE2 -0.00 0.01 -0.18 -0.04 2.99 2.78 1auwA1 LYS 461 HE3 -0.00 -0.05 -0.05 -0.04 2.99 2.84 1auwA1 GLN 462 H -0.01 0.33 -0.19 -0.55 8.47 8.06 1auwA1 GLN 462 HA -0.01 0.04 0.42 -0.75 4.36 4.05 1auwA1 GLN 462 HB2 -0.01 0.14 0.10 -0.04 2.15 2.34 1auwA1 GLN 462 HB3 -0.01 -0.06 0.15 -0.04 2.02 2.06 1auwA1 GLN 462 HG2 -0.00 0.20 -0.02 -0.04 2.40 2.53 1auwA1 GLN 462 HG3 0.00 -0.08 -0.04 -0.04 2.39 2.22 1auwA1 GLN 462 HE21 0.00 -0.07 -0.12 -0.04 6.97 6.74 1auwA1 GLN 462 HE22 -0.00 -0.00 -0.08 -0.04 7.69 7.56 1auwA1 LYS 463 H -0.01 0.17 -0.96 -0.55 8.42 7.06 1auwA1 LYS 463 HA -0.02 0.18 0.69 -0.75 4.32 4.42 1auwA1 LYS 463 HB2 -0.01 0.10 0.02 -0.04 1.87 1.94 1auwA1 LYS 463 HB3 -0.02 -0.06 0.03 -0.04 1.79 1.70 1auwA1 LYS 463 HG2 -0.02 -0.02 -0.15 -0.04 1.46 1.23 1auwA1 LYS 463 HG3 -0.01 0.11 -0.33 -0.04 1.46 1.19 1auwA1 LYS 463 HD2 -0.01 -0.05 -0.10 -0.04 1.69 1.48 1auwA1 LYS 463 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.58 1auwA1 LYS 463 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1auwA1 LYS 463 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.92