============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. HIS 44 0.900 41.088 17.562 51.227 -99.200 -91.000 TYR 96 0.840 63.833 22.569 23.252 -99.200 -91.000 TYR 101 0.840 49.986 16.853 18.538 -99.200 -91.000 TYR 104 0.840 49.189 19.183 24.942 -99.200 -91.000 HIS 147 0.900 34.380 32.897 45.386 -99.200 -91.000 PHE 181 1.000 41.083 35.993 49.444 -99.200 -91.000 HIS 188 0.900 41.829 27.009 54.374 -99.200 -91.000 TRP 202 1.040 41.727 43.269 35.651 -99.200 -91.000 TRP6 202 1.020 41.557 45.146 37.082 -99.200 -91.000 PHE 212 1.000 29.476 36.990 45.718 -99.200 -91.000 PHE 234 1.000 28.571 30.802 55.791 -99.200 -91.000 HIS 235 0.900 29.704 32.175 47.577 -99.200 -91.000 HIS 255 0.900 17.978 64.352 9.045 -99.200 -91.000 HIS 258 0.900 22.421 64.792 -2.140 -99.200 -91.000 PHE 290 1.000 17.990 71.547 0.163 -99.200 -91.000 PHE 297 1.000 15.371 72.265 -10.367 -99.200 -91.000 TRP 312 1.040 19.138 61.084 12.065 -99.200 -91.000 TRP6 312 1.020 20.412 62.697 13.231 -99.200 -91.000 PHE 318 1.000 26.993 61.643 3.888 -99.200 -91.000 PHE 322 1.000 27.401 65.266 1.307 -99.200 -91.000 HIS 339 0.900 32.988 68.840 -9.292 -99.200 -91.000 PHE 342 1.000 29.412 59.207 -5.614 -99.200 -91.000 TRP 344 1.040 29.518 70.538 -10.132 -99.200 -91.000 TRP6 344 1.020 30.848 72.288 -9.247 -99.200 -91.000 HIS 345 0.900 26.821 66.702 -3.889 -99.200 -91.000 TYR 359 0.840 15.912 40.484 30.030 -99.200 -91.000 PHE 367 1.000 26.964 27.048 33.246 -99.200 -91.000 TRP 374 1.040 25.810 18.448 38.058 -99.200 -91.000 TRP6 374 1.020 27.789 18.225 36.789 -99.200 -91.000 TYR 383 0.840 32.486 2.758 46.167 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m5yA1 VAL 25 HA -0.00 -0.02 0.09 -0.75 4.13 3.45 1m5yA1 VAL 25 HB -0.00 0.02 0.06 -0.04 2.12 2.15 1m5yA1 VAL 25 HG13 -0.00 -0.01 0.03 -0.04 0.97 0.95 1m5yA1 VAL 25 HG23 -0.00 -0.01 0.05 -0.04 0.95 0.95 1m5yA1 ASP 26 H -0.00 0.18 0.05 -0.55 8.40 8.09 1m5yA1 ASP 26 HA -0.00 0.07 0.64 -0.75 4.63 4.58 1m5yA1 ASP 26 HB2 -0.00 0.06 0.12 -0.04 2.71 2.85 1m5yA1 ASP 26 HB3 -0.00 0.02 0.24 -0.04 2.70 2.91 1m5yA1 LYS 27 H -0.00 0.24 0.19 -0.55 8.42 8.29 1m5yA1 LYS 27 HA -0.01 0.09 0.28 -0.75 4.32 3.93 1m5yA1 LYS 27 HB2 -0.01 -0.06 0.04 -0.04 1.87 1.80 1m5yA1 LYS 27 HB3 -0.01 0.05 0.05 -0.04 1.79 1.84 1m5yA1 LYS 27 HG2 -0.00 0.01 0.02 -0.04 1.46 1.44 1m5yA1 LYS 27 HG3 -0.00 0.08 0.10 -0.04 1.46 1.60 1m5yA1 LYS 27 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1m5yA1 LYS 27 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 1m5yA1 LYS 27 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 1m5yA1 LYS 27 HE3 -0.00 0.02 0.02 -0.04 2.99 2.98 1m5yA1 VAL 28 H -0.01 0.20 0.14 -0.55 8.24 8.02 1m5yA1 VAL 28 HA -0.01 0.06 0.82 -0.75 4.13 4.24 1m5yA1 VAL 28 HB -0.01 0.01 0.13 -0.04 2.12 2.21 1m5yA1 VAL 28 HG13 -0.02 0.01 -0.25 -0.04 0.97 0.66 1m5yA1 VAL 28 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.85 1m5yA1 ALA 29 H -0.02 0.50 0.34 -0.55 8.40 8.67 1m5yA1 ALA 29 HA -0.02 0.10 0.57 -0.75 4.34 4.24 1m5yA1 ALA 29 HB3 -0.02 0.02 0.00 -0.04 1.41 1.37 1m5yA1 ALA 30 H -0.03 0.20 0.17 -0.55 8.40 8.19 1m5yA1 ALA 30 HA -0.05 0.18 0.72 -0.75 4.34 4.43 1m5yA1 ALA 30 HB3 -0.06 0.03 -0.11 -0.04 1.41 1.24 1m5yA1 VAL 31 H -0.11 0.71 0.38 -0.55 8.24 8.66 1m5yA1 VAL 31 HA -0.08 0.10 0.97 -0.75 4.13 4.38 1m5yA1 VAL 31 HB -0.29 -0.04 0.10 -0.04 2.12 1.84 1m5yA1 VAL 31 HG13 -0.04 0.02 0.00 -0.04 0.97 0.91 1m5yA1 VAL 31 HG23 -0.06 0.01 0.01 -0.04 0.95 0.87 1m5yA1 VAL 32 H -0.07 0.66 0.14 -0.55 8.24 8.43 1m5yA1 VAL 32 HA -0.13 0.35 1.00 -0.75 4.13 4.59 1m5yA1 VAL 32 HB -0.05 -0.06 -0.14 -0.04 2.12 1.83 1m5yA1 VAL 32 HG13 -0.04 -0.00 -0.19 -0.04 0.97 0.70 1m5yA1 VAL 32 HG23 -0.08 -0.01 -0.27 -0.04 0.95 0.55 1m5yA1 ASN 33 H -0.02 0.75 0.25 -0.55 8.53 8.96 1m5yA1 ASN 33 HA 0.24 0.00 0.42 -0.75 4.76 4.67 1m5yA1 ASN 33 HB2 0.03 0.14 -0.08 -0.04 2.88 2.93 1m5yA1 ASN 33 HB3 0.05 -0.04 0.22 -0.04 2.79 2.98 1m5yA1 ASN 33 HD21 -0.00 0.06 0.00 -0.04 7.03 7.04 1m5yA1 ASN 33 HD22 0.01 0.02 -0.01 -0.04 7.74 7.71 1m5yA1 ASN 34 H 0.04 0.13 0.17 -0.55 8.53 8.33 1m5yA1 ASN 34 HA 0.06 0.15 0.83 -0.75 4.76 5.05 1m5yA1 ASN 34 HB2 0.02 -0.00 0.25 -0.04 2.88 3.11 1m5yA1 ASN 34 HB3 0.02 -0.01 0.20 -0.04 2.79 2.97 1m5yA1 ASN 34 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 1m5yA1 ASN 34 HD22 0.02 0.01 0.06 -0.04 7.74 7.79 1m5yA1 GLY 35 H 0.03 0.44 -0.37 -0.55 8.43 7.98 1m5yA1 GLY 35 HA2 0.01 -0.00 0.37 -0.51 4.01 3.87 1m5yA1 GLY 35 HA3 0.00 0.09 0.44 -0.51 4.01 4.03 1m5yA1 VAL 36 H -0.01 0.20 0.23 -0.55 8.24 8.10 1m5yA1 VAL 36 HA -0.04 0.16 1.01 -0.75 4.13 4.51 1m5yA1 VAL 36 HB -0.02 -0.07 0.06 -0.04 2.12 2.05 1m5yA1 VAL 36 HG13 -0.02 0.00 -0.15 -0.04 0.97 0.77 1m5yA1 VAL 36 HG23 -0.01 -0.02 -0.05 -0.04 0.95 0.83 1m5yA1 VAL 37 H -0.03 0.59 0.29 -0.55 8.24 8.54 1m5yA1 VAL 37 HA -0.02 0.16 0.86 -0.75 4.13 4.37 1m5yA1 VAL 37 HB -0.04 -0.06 0.14 -0.04 2.12 2.12 1m5yA1 VAL 37 HG13 -0.03 0.01 -0.16 -0.04 0.97 0.75 1m5yA1 VAL 37 HG23 -0.04 0.03 -0.28 -0.04 0.95 0.62 1m5yA1 LEU 38 H -0.02 0.19 0.08 -0.55 8.37 8.08 1m5yA1 LEU 38 HA -0.01 0.17 0.71 -0.75 4.35 4.46 1m5yA1 LEU 38 HB2 -0.01 -0.04 0.17 -0.04 1.64 1.71 1m5yA1 LEU 38 HB3 -0.01 -0.10 0.11 -0.04 1.64 1.60 1m5yA1 LEU 38 HG -0.01 -0.01 -0.00 -0.04 1.64 1.58 1m5yA1 LEU 38 HD13 -0.01 0.01 0.04 -0.04 0.93 0.94 1m5yA1 LEU 38 HD23 -0.01 0.05 -0.01 -0.04 0.89 0.88 1m5yA1 GLU 39 H -0.01 0.73 0.22 -0.55 8.60 8.99 1m5yA1 GLU 39 HA -0.01 0.10 0.40 -0.75 4.29 4.02 1m5yA1 GLU 39 HB2 -0.01 0.05 0.10 -0.04 2.09 2.19 1m5yA1 GLU 39 HB3 -0.01 0.03 -0.04 -0.04 1.99 1.93 1m5yA1 GLU 39 HG2 -0.01 -0.00 -0.22 -0.04 2.34 2.07 1m5yA1 GLU 39 HG3 -0.01 0.03 -0.04 -0.04 2.34 2.28 1m5yA1 SER 40 H -0.01 0.13 -0.20 -0.55 8.46 7.83 1m5yA1 SER 40 HA -0.00 0.10 0.36 -0.75 4.49 4.20 1m5yA1 SER 40 HB2 -0.00 0.07 0.03 -0.04 3.95 4.00 1m5yA1 SER 40 HB3 -0.00 0.04 0.11 -0.04 3.93 4.03 1m5yA1 ASP 41 H -0.01 0.07 -0.21 -0.55 8.40 7.71 1m5yA1 ASP 41 HA -0.01 0.03 0.38 -0.75 4.63 4.28 1m5yA1 ASP 41 HB2 -0.01 0.14 0.08 -0.04 2.71 2.87 1m5yA1 ASP 41 HB3 -0.01 0.06 0.05 -0.04 2.70 2.75 1m5yA1 VAL 42 H -0.01 0.36 -0.42 -0.55 8.24 7.62 1m5yA1 VAL 42 HA -0.02 0.08 0.44 -0.75 4.13 3.88 1m5yA1 VAL 42 HB -0.01 0.11 0.07 -0.04 2.12 2.25 1m5yA1 VAL 42 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.86 1m5yA1 VAL 42 HG23 -0.02 0.06 -0.08 -0.04 0.95 0.88 1m5yA1 ASP 43 H -0.01 0.49 -0.10 -0.55 8.40 8.23 1m5yA1 ASP 43 HA -0.00 0.03 0.51 -0.75 4.63 4.41 1m5yA1 ASP 43 HB2 -0.00 0.21 0.27 -0.04 2.71 3.14 1m5yA1 ASP 43 HB3 -0.00 -0.04 -0.01 -0.04 2.70 2.61 1m5yA1 GLY 44 H -0.00 0.48 -0.05 -0.55 8.43 8.32 1m5yA1 GLY 44 HA2 0.01 0.02 0.35 -0.51 4.01 3.88 1m5yA1 GLY 44 HA3 0.00 0.05 0.28 -0.51 4.01 3.84 1m5yA1 LEU 45 H -0.01 0.45 -0.22 -0.55 8.37 8.05 1m5yA1 LEU 45 HA -0.00 0.03 0.42 -0.75 4.35 4.05 1m5yA1 LEU 45 HB2 -0.01 0.04 0.11 -0.04 1.64 1.73 1m5yA1 LEU 45 HB3 -0.01 0.07 0.08 -0.04 1.64 1.73 1m5yA1 LEU 45 HG -0.01 -0.02 -0.06 -0.04 1.64 1.51 1m5yA1 LEU 45 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 1m5yA1 LEU 45 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.82 1m5yA1 MET 46 H -0.01 0.45 -0.26 -0.55 8.47 8.10 1m5yA1 MET 46 HA -0.01 0.01 0.38 -0.75 4.52 4.15 1m5yA1 MET 46 HB2 -0.01 0.13 0.18 -0.04 2.15 2.42 1m5yA1 MET 46 HB3 -0.00 0.07 0.23 -0.04 2.03 2.29 1m5yA1 MET 46 HG2 -0.00 -0.04 -0.00 -0.04 2.63 2.55 1m5yA1 MET 46 HG3 -0.00 -0.04 -0.11 -0.04 2.56 2.37 1m5yA1 MET 46 HE3 -0.01 0.02 0.02 -0.04 2.10 2.09 1m5yA1 GLN 47 H 0.00 0.83 -0.05 -0.55 8.47 8.71 1m5yA1 GLN 47 HA 0.00 -0.03 0.42 -0.75 4.36 4.00 1m5yA1 GLN 47 HB2 0.01 0.14 0.15 -0.04 2.15 2.40 1m5yA1 GLN 47 HB3 0.01 -0.04 -0.01 -0.04 2.02 1.94 1m5yA1 GLN 47 HG2 0.00 0.01 0.04 -0.04 2.40 2.41 1m5yA1 GLN 47 HG3 0.01 -0.03 0.00 -0.04 2.39 2.33 1m5yA1 GLN 47 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1m5yA1 GLN 47 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.59 1m5yA1 SER 48 H 0.01 0.53 -0.19 -0.55 8.46 8.26 1m5yA1 SER 48 HA 0.02 -0.03 0.43 -0.75 4.49 4.15 1m5yA1 SER 48 HB2 0.01 0.06 0.12 -0.04 3.95 4.10 1m5yA1 SER 48 HB3 0.01 0.10 0.13 -0.04 3.93 4.13 1m5yA1 VAL 49 H 0.00 0.59 -0.13 -0.55 8.24 8.16 1m5yA1 VAL 49 HA 0.01 0.04 0.38 -0.75 4.13 3.80 1m5yA1 VAL 49 HB -0.00 0.08 0.16 -0.04 2.12 2.32 1m5yA1 VAL 49 HG13 -0.01 0.00 -0.08 -0.04 0.97 0.85 1m5yA1 VAL 49 HG23 -0.01 0.04 0.05 -0.04 0.95 1.00 1m5yA1 LYS 50 H 0.00 0.58 -0.11 -0.55 8.42 8.34 1m5yA1 LYS 50 HA 0.00 0.01 0.37 -0.75 4.32 3.95 1m5yA1 LYS 50 HB2 0.00 0.07 0.21 -0.04 1.87 2.11 1m5yA1 LYS 50 HB3 0.00 -0.07 -0.00 -0.04 1.79 1.68 1m5yA1 LYS 50 HG2 -0.00 0.30 0.02 -0.04 1.46 1.74 1m5yA1 LYS 50 HG3 0.00 -0.10 -0.07 -0.04 1.46 1.26 1m5yA1 LYS 50 HD2 0.00 -0.03 0.01 -0.04 1.69 1.62 1m5yA1 LYS 50 HD3 -0.00 0.03 -0.00 -0.04 1.68 1.66 1m5yA1 LYS 50 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.90 1m5yA1 LYS 50 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1m5yA1 LEU 51 H 0.01 0.67 -0.01 -0.55 8.37 8.48 1m5yA1 LEU 51 HA 0.01 -0.03 0.43 -0.75 4.35 4.00 1m5yA1 LEU 51 HB2 0.02 0.15 0.23 -0.04 1.64 2.00 1m5yA1 LEU 51 HB3 0.02 -0.01 0.02 -0.04 1.64 1.62 1m5yA1 LEU 51 HG 0.02 -0.05 0.05 -0.04 1.64 1.61 1m5yA1 LEU 51 HD13 0.01 0.03 0.04 -0.04 0.93 0.97 1m5yA1 LEU 51 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.86 1m5yA1 ASN 52 H 0.02 0.46 0.02 -0.55 8.53 8.48 1m5yA1 ASN 52 HA 0.02 -0.05 0.27 -0.75 4.76 4.25 1m5yA1 ASN 52 HB2 0.01 0.17 0.13 -0.04 2.88 3.15 1m5yA1 ASN 52 HB3 0.02 -0.02 -0.03 -0.04 2.79 2.71 1m5yA1 ASN 52 HD21 0.03 -0.13 0.02 -0.04 7.03 6.91 1m5yA1 ASN 52 HD22 0.02 0.64 0.10 -0.04 7.74 8.46 1m5yA1 ALA 53 H 0.01 0.56 -0.55 -0.55 8.40 7.88 1m5yA1 ALA 53 HA 0.01 -0.04 0.32 -0.75 4.34 3.88 1m5yA1 ALA 53 HB3 0.00 0.09 0.12 -0.04 1.41 1.58 1m5yA1 ALA 54 H 0.01 0.63 0.13 -0.55 8.40 8.63 1m5yA1 ALA 54 HA 0.01 -0.06 0.53 -0.75 4.34 4.07 1m5yA1 ALA 54 HB3 0.01 -0.01 0.17 -0.04 1.41 1.54 1m5yA1 GLN 55 H 0.01 0.62 -0.02 -0.55 8.47 8.53 1m5yA1 GLN 55 HA 0.01 -0.04 0.32 -0.75 4.36 3.90 1m5yA1 GLN 55 HB2 0.02 -0.05 -0.03 -0.04 2.15 2.05 1m5yA1 GLN 55 HB3 0.02 0.11 -0.05 -0.04 2.02 2.06 1m5yA1 GLN 55 HG2 0.02 -0.05 0.06 -0.04 2.40 2.39 1m5yA1 GLN 55 HG3 0.02 -0.05 -0.01 -0.04 2.39 2.31 1m5yA1 GLN 55 HE21 0.02 -0.01 0.06 -0.04 6.97 6.99 1m5yA1 GLN 55 HE22 0.02 -0.04 0.05 -0.04 7.69 7.68 1m5yA1 ALA 56 H 0.01 0.12 -1.41 -0.55 8.40 6.58 1m5yA1 ALA 56 HA 0.02 0.08 0.79 -0.75 4.34 4.47 1m5yA1 ALA 56 HB3 0.02 -0.01 -0.05 -0.04 1.41 1.33 1m5yA1 ARG 57 H 0.01 0.55 0.26 -0.55 8.46 8.73 1m5yA1 ARG 57 HA 0.01 -0.05 0.40 -0.75 4.34 3.95 1m5yA1 ARG 57 HB2 0.01 0.22 0.21 -0.04 1.90 2.30 1m5yA1 ARG 57 HB3 0.01 -0.10 0.19 -0.04 1.80 1.85 1m5yA1 ARG 57 HG2 0.01 0.03 -0.27 -0.04 1.67 1.39 1m5yA1 ARG 57 HG3 0.01 -0.03 -0.10 -0.04 1.67 1.51 1m5yA1 ARG 57 HD2 0.01 0.04 0.06 -0.04 3.22 3.29 1m5yA1 ARG 57 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 1m5yA1 GLN 58 H 0.01 0.46 0.03 -0.55 8.47 8.43 1m5yA1 GLN 58 HA 0.01 0.09 0.96 -0.75 4.36 4.66 1m5yA1 GLN 58 HB2 0.02 0.05 -0.15 -0.04 2.15 2.02 1m5yA1 GLN 58 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 1m5yA1 GLN 58 HG2 0.01 -0.03 -0.12 -0.04 2.40 2.21 1m5yA1 GLN 58 HG3 0.01 0.11 -0.42 -0.04 2.39 2.04 1m5yA1 GLN 58 HE21 0.02 -0.35 -0.14 -0.04 6.97 6.46 1m5yA1 GLN 58 HE22 0.01 1.09 -0.03 -0.04 7.69 8.71 1m5yA1 GLN 59 H 0.01 0.09 0.08 -0.55 8.47 8.11 1m5yA1 GLN 59 HA 0.00 0.04 0.41 -0.75 4.36 4.05 1m5yA1 GLN 59 HB2 0.01 -0.08 0.05 -0.04 2.15 2.09 1m5yA1 GLN 59 HB3 0.00 0.03 -0.01 -0.04 2.02 2.00 1m5yA1 GLN 59 HG2 0.01 0.02 0.01 -0.04 2.40 2.40 1m5yA1 GLN 59 HG3 0.01 0.03 0.06 -0.04 2.39 2.44 1m5yA1 GLN 59 HE21 0.01 0.01 0.03 -0.04 6.97 6.98 1m5yA1 GLN 59 HE22 0.01 0.04 0.04 -0.04 7.69 7.75 1m5yA1 LEU 60 H -0.00 0.14 0.18 -0.55 8.37 8.14 1m5yA1 LEU 60 HA -0.01 0.23 0.87 -0.75 4.35 4.68 1m5yA1 LEU 60 HB2 -0.01 -0.10 0.09 -0.04 1.64 1.59 1m5yA1 LEU 60 HB3 -0.01 0.08 -0.02 -0.04 1.64 1.65 1m5yA1 LEU 60 HG -0.00 0.13 -0.17 -0.04 1.64 1.55 1m5yA1 LEU 60 HD13 -0.00 -0.00 -0.09 -0.04 0.93 0.79 1m5yA1 LEU 60 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.83 1m5yA1 PRO 61 HA -0.02 0.05 0.47 -0.51 4.44 4.43 1m5yA1 PRO 61 HB2 -0.05 -0.06 0.05 -0.04 2.28 2.18 1m5yA1 PRO 61 HB3 -0.05 0.05 0.03 -0.04 2.02 2.01 1m5yA1 PRO 61 HG2 -0.05 -0.02 -0.15 -0.04 2.03 1.77 1m5yA1 PRO 61 HG3 -0.08 0.14 -0.18 -0.04 2.03 1.87 1m5yA1 PRO 61 HD2 -0.03 0.12 0.13 -0.04 3.68 3.86 1m5yA1 PRO 61 HD3 -0.04 0.18 0.08 -0.04 3.65 3.83 1m5yA1 ASP 62 H -0.02 0.09 0.15 -0.55 8.40 8.06 1m5yA1 ASP 62 HA -0.01 0.14 0.41 -0.75 4.63 4.41 1m5yA1 ASP 62 HB2 -0.01 -0.01 0.13 -0.04 2.71 2.77 1m5yA1 ASP 62 HB3 -0.01 0.10 0.16 -0.04 2.70 2.91 1m5yA1 ASP 63 H -0.01 0.18 0.17 -0.55 8.40 8.20 1m5yA1 ASP 63 HA -0.01 0.12 0.31 -0.75 4.63 4.30 1m5yA1 ASP 63 HB2 -0.01 -0.02 0.13 -0.04 2.71 2.77 1m5yA1 ASP 63 HB3 -0.01 0.03 0.05 -0.04 2.70 2.73 1m5yA1 ALA 64 H -0.01 -0.01 -0.59 -0.55 8.40 7.24 1m5yA1 ALA 64 HA -0.01 0.10 0.43 -0.75 4.34 4.11 1m5yA1 ALA 64 HB3 -0.02 0.00 0.05 -0.04 1.41 1.40 1m5yA1 THR 65 H -0.03 0.10 0.00 -0.55 8.28 7.81 1m5yA1 THR 65 HA -0.02 0.07 0.40 -0.75 4.39 4.09 1m5yA1 THR 65 HB -0.06 0.00 0.05 -0.04 4.32 4.27 1m5yA1 THR 65 HG23 -0.13 0.03 0.00 -0.04 1.22 1.08 1m5yA1 LEU 66 H -0.02 0.40 -0.41 -0.55 8.37 7.80 1m5yA1 LEU 66 HA -0.02 0.12 0.32 -0.75 4.35 4.01 1m5yA1 LEU 66 HB2 -0.02 0.12 -0.15 -0.04 1.64 1.54 1m5yA1 LEU 66 HB3 -0.01 -0.01 0.03 -0.04 1.64 1.60 1m5yA1 LEU 66 HG -0.01 -0.05 -0.14 -0.04 1.64 1.40 1m5yA1 LEU 66 HD13 -0.02 -0.00 -0.00 -0.04 0.93 0.86 1m5yA1 LEU 66 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 1m5yA1 ARG 67 H -0.00 0.65 -0.08 -0.55 8.46 8.48 1m5yA1 ARG 67 HA -0.01 -0.05 0.34 -0.75 4.34 3.87 1m5yA1 ARG 67 HB2 -0.00 0.04 0.18 -0.04 1.90 2.08 1m5yA1 ARG 67 HB3 0.02 0.14 0.17 -0.04 1.80 2.08 1m5yA1 ARG 67 HG2 0.00 -0.03 -0.17 -0.04 1.67 1.44 1m5yA1 ARG 67 HG3 -0.00 -0.06 0.03 -0.04 1.67 1.60 1m5yA1 ARG 67 HD2 -0.00 -0.03 0.00 -0.04 3.22 3.15 1m5yA1 ARG 67 HD3 0.01 0.03 -0.02 -0.04 3.22 3.20 1m5yA1 HIS 68 H 0.09 0.40 -0.43 -0.55 8.41 7.92 1m5yA1 HIS 68 HA -0.03 -0.06 0.35 -0.75 4.63 4.13 1m5yA1 HIS 68 HB2 -0.04 -0.05 0.11 -0.04 3.26 3.24 1m5yA1 HIS 68 HB3 -0.05 0.31 0.21 -0.04 3.20 3.62 1m5yA1 HIS 68 HD2 -0.06 0.14 -0.03 -0.04 6.97 6.97 1m5yA1 HIS 68 HE1 -0.03 -0.03 -0.02 -0.04 7.75 7.63 1m5yA1 GLN 69 H -0.01 0.51 0.02 -0.55 8.47 8.45 1m5yA1 GLN 69 HA -0.21 0.01 0.41 -0.75 4.36 3.82 1m5yA1 GLN 69 HB2 -0.05 0.03 0.22 -0.04 2.15 2.30 1m5yA1 GLN 69 HB3 -0.07 -0.09 0.02 -0.04 2.02 1.85 1m5yA1 GLN 69 HG2 -0.02 0.07 0.14 -0.04 2.40 2.55 1m5yA1 GLN 69 HG3 -0.06 0.53 0.15 -0.04 2.39 2.97 1m5yA1 GLN 69 HE21 -0.04 0.18 -0.27 -0.04 6.97 6.80 1m5yA1 GLN 69 HE22 -0.06 0.10 -0.29 -0.04 7.69 7.40 1m5yA1 ILE 70 H -0.05 0.64 -0.06 -0.55 8.25 8.23 1m5yA1 ILE 70 HA -0.05 -0.03 0.31 -0.75 4.18 3.66 1m5yA1 ILE 70 HB -0.03 0.13 0.12 -0.04 1.89 2.06 1m5yA1 ILE 70 HG12 -0.03 0.20 -0.07 -0.04 1.49 1.55 1m5yA1 ILE 70 HG13 -0.02 -0.07 -0.10 -0.04 1.21 0.98 1m5yA1 ILE 70 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.76 1m5yA1 ILE 70 HD13 -0.02 -0.03 -0.12 -0.04 0.88 0.67 1m5yA1 MET 71 H -0.08 0.81 -0.15 -0.55 8.47 8.51 1m5yA1 MET 71 HA -0.06 -0.11 0.39 -0.75 4.52 3.98 1m5yA1 MET 71 HB2 -0.11 0.29 0.27 -0.04 2.15 2.57 1m5yA1 MET 71 HB3 -0.07 -0.09 -0.03 -0.04 2.03 1.80 1m5yA1 MET 71 HG2 -0.02 0.13 0.02 -0.04 2.63 2.72 1m5yA1 MET 71 HG3 -0.00 -0.04 -0.04 -0.04 2.56 2.44 1m5yA1 MET 71 HE3 -0.04 -0.02 -0.12 -0.04 2.10 1.87 1m5yA1 GLU 72 H -0.25 0.78 0.09 -0.55 8.60 8.67 1m5yA1 GLU 72 HA -0.13 -0.07 0.36 -0.75 4.29 3.69 1m5yA1 GLU 72 HB2 -0.23 0.18 0.21 -0.04 2.09 2.20 1m5yA1 GLU 72 HB3 -0.14 -0.04 0.00 -0.04 1.99 1.77 1m5yA1 GLU 72 HG2 -0.72 0.11 0.04 -0.04 2.34 1.73 1m5yA1 GLU 72 HG3 -0.32 0.02 -0.00 -0.04 2.34 2.00 1m5yA1 ARG 73 H -0.10 0.75 -0.19 -0.55 8.46 8.37 1m5yA1 ARG 73 HA -0.05 -0.01 0.38 -0.75 4.34 3.91 1m5yA1 ARG 73 HB2 -0.05 0.02 0.04 -0.04 1.90 1.87 1m5yA1 ARG 73 HB3 -0.05 0.15 0.15 -0.04 1.80 2.01 1m5yA1 ARG 73 HG2 -0.02 -0.02 -0.04 -0.04 1.67 1.55 1m5yA1 ARG 73 HG3 -0.02 -0.04 -0.20 -0.04 1.67 1.36 1m5yA1 ARG 73 HD2 -0.02 -0.11 0.04 -0.04 3.22 3.10 1m5yA1 ARG 73 HD3 -0.02 0.04 0.04 -0.04 3.22 3.24 1m5yA1 LEU 74 H -0.06 0.75 0.01 -0.55 8.37 8.52 1m5yA1 LEU 74 HA -0.03 -0.03 0.44 -0.75 4.35 3.97 1m5yA1 LEU 74 HB2 -0.04 0.12 0.17 -0.04 1.64 1.84 1m5yA1 LEU 74 HB3 -0.03 -0.14 -0.03 -0.04 1.64 1.39 1m5yA1 LEU 74 HG -0.03 0.22 0.04 -0.04 1.64 1.83 1m5yA1 LEU 74 HD13 -0.02 -0.02 -0.22 -0.04 0.93 0.62 1m5yA1 LEU 74 HD23 -0.02 -0.03 -0.03 -0.04 0.89 0.77 1m5yA1 ILE 75 H -0.06 0.98 -0.04 -0.55 8.25 8.58 1m5yA1 ILE 75 HA -0.06 -0.05 0.29 -0.75 4.18 3.61 1m5yA1 ILE 75 HB -0.08 0.17 0.10 -0.04 1.89 2.04 1m5yA1 ILE 75 HG12 -0.07 -0.09 -0.12 -0.04 1.49 1.17 1m5yA1 ILE 75 HG13 -0.07 0.12 -0.08 -0.04 1.21 1.15 1m5yA1 ILE 75 HG23 -0.07 -0.02 -0.20 -0.04 0.93 0.60 1m5yA1 ILE 75 HD13 -0.07 -0.01 -0.18 -0.04 0.88 0.58 1m5yA1 MET 76 H -0.07 0.67 -0.13 -0.55 8.47 8.40 1m5yA1 MET 76 HA -0.09 -0.02 0.45 -0.75 4.52 4.10 1m5yA1 MET 76 HB2 -0.08 0.08 0.11 -0.04 2.15 2.22 1m5yA1 MET 76 HB3 -0.05 0.12 0.14 -0.04 2.03 2.20 1m5yA1 MET 76 HG2 -0.06 0.03 -0.03 -0.04 2.63 2.52 1m5yA1 MET 76 HG3 -0.07 -0.06 -0.17 -0.04 2.56 2.22 1m5yA1 MET 76 HE3 -0.13 0.05 -0.04 -0.04 2.10 1.94 1m5yA1 ASP 77 H -0.04 0.68 -0.05 -0.55 8.40 8.45 1m5yA1 ASP 77 HA -0.00 -0.02 0.33 -0.75 4.63 4.18 1m5yA1 ASP 77 HB2 -0.02 0.12 0.17 -0.04 2.71 2.93 1m5yA1 ASP 77 HB3 -0.01 -0.08 -0.02 -0.04 2.70 2.55 1m5yA1 GLN 78 H -0.03 0.44 -0.59 -0.55 8.47 7.74 1m5yA1 GLN 78 HA -0.01 -0.03 0.42 -0.75 4.36 3.98 1m5yA1 GLN 78 HB2 -0.03 0.12 0.07 -0.04 2.15 2.26 1m5yA1 GLN 78 HB3 -0.04 0.17 0.13 -0.04 2.02 2.24 1m5yA1 GLN 78 HG2 -0.03 -0.04 -0.19 -0.04 2.40 2.09 1m5yA1 GLN 78 HG3 -0.02 0.00 -0.18 -0.04 2.39 2.15 1m5yA1 GLN 78 HE21 -0.01 -0.09 0.06 -0.04 6.97 6.89 1m5yA1 GLN 78 HE22 -0.02 0.02 0.03 -0.04 7.69 7.68 1m5yA1 ILE 79 H -0.05 0.66 0.05 -0.55 8.25 8.36 1m5yA1 ILE 79 HA -0.03 -0.04 0.31 -0.75 4.18 3.67 1m5yA1 ILE 79 HB -0.11 0.06 0.19 -0.04 1.89 2.00 1m5yA1 ILE 79 HG12 -0.06 -0.10 -0.03 -0.04 1.49 1.26 1m5yA1 ILE 79 HG13 -0.07 0.33 0.08 -0.04 1.21 1.50 1m5yA1 ILE 79 HG23 -0.11 -0.02 -0.21 -0.04 0.93 0.54 1m5yA1 ILE 79 HD13 -0.11 0.01 -0.16 -0.04 0.88 0.58 1m5yA1 ILE 80 H -0.05 0.60 -0.04 -0.55 8.25 8.20 1m5yA1 ILE 80 HA 0.07 -0.00 0.36 -0.75 4.18 3.85 1m5yA1 ILE 80 HB -0.04 -0.02 0.06 -0.04 1.89 1.85 1m5yA1 ILE 80 HG12 0.39 -0.06 0.03 -0.04 1.49 1.82 1m5yA1 ILE 80 HG13 0.37 0.01 0.01 -0.04 1.21 1.56 1m5yA1 ILE 80 HG23 0.03 0.15 -0.04 -0.04 0.93 1.03 1m5yA1 ILE 80 HD13 0.12 -0.00 -0.09 -0.04 0.88 0.87 1m5yA1 LEU 81 H 0.01 0.37 -0.75 -0.55 8.37 7.46 1m5yA1 LEU 81 HA 0.04 0.03 0.57 -0.75 4.35 4.23 1m5yA1 LEU 81 HB2 0.01 0.51 0.24 -0.04 1.64 2.36 1m5yA1 LEU 81 HB3 0.01 -0.01 0.15 -0.04 1.64 1.75 1m5yA1 LEU 81 HG 0.02 -0.06 0.07 -0.04 1.64 1.63 1m5yA1 LEU 81 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.89 1m5yA1 LEU 81 HD23 0.01 -0.04 -0.06 -0.04 0.89 0.76 1m5yA1 GLN 82 H 0.01 0.67 0.16 -0.55 8.47 8.76 1m5yA1 GLN 82 HA 0.02 -0.00 0.47 -0.75 4.36 4.10 1m5yA1 GLN 82 HB2 0.02 -0.00 0.01 -0.04 2.15 2.14 1m5yA1 GLN 82 HB3 0.01 -0.02 0.13 -0.04 2.02 2.11 1m5yA1 GLN 82 HG2 0.00 -0.02 0.10 -0.04 2.40 2.45 1m5yA1 GLN 82 HG3 0.00 0.19 0.14 -0.04 2.39 2.68 1m5yA1 GLN 82 HE21 0.00 0.27 -0.22 -0.04 6.97 6.98 1m5yA1 GLN 82 HE22 -0.00 -0.06 -0.12 -0.04 7.69 7.46 1m5yA1 MET 83 H 0.04 0.54 -0.28 -0.55 8.47 8.21 1m5yA1 MET 83 HA 0.05 -0.04 0.34 -0.75 4.52 4.12 1m5yA1 MET 83 HB2 0.07 0.12 0.06 -0.04 2.15 2.35 1m5yA1 MET 83 HB3 0.11 0.21 0.01 -0.04 2.03 2.33 1m5yA1 MET 83 HG2 0.13 -0.02 -0.11 -0.04 2.63 2.59 1m5yA1 MET 83 HG3 0.10 -0.05 0.01 -0.04 2.56 2.58 1m5yA1 MET 83 HE3 0.00 0.02 -0.11 -0.04 2.10 1.97 1m5yA1 GLY 84 H 0.05 0.34 -0.40 -0.55 8.43 7.87 1m5yA1 GLY 84 HA2 0.04 -0.00 0.31 -0.51 4.01 3.86 1m5yA1 GLY 84 HA3 0.04 0.03 0.28 -0.51 4.01 3.84 1m5yA1 GLN 85 H 0.03 0.36 -0.27 -0.55 8.47 8.04 1m5yA1 GLN 85 HA 0.01 -0.04 0.40 -0.75 4.36 3.98 1m5yA1 GLN 85 HB2 0.01 -0.03 0.19 -0.04 2.15 2.28 1m5yA1 GLN 85 HB3 0.02 0.20 0.31 -0.04 2.02 2.51 1m5yA1 GLN 85 HG2 0.01 0.01 -0.16 -0.04 2.40 2.22 1m5yA1 GLN 85 HG3 0.01 -0.06 0.05 -0.04 2.39 2.35 1m5yA1 GLN 85 HE21 0.01 -0.01 0.04 -0.04 6.97 6.97 1m5yA1 GLN 85 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1m5yA1 LYS 86 H 0.02 0.51 0.04 -0.55 8.42 8.44 1m5yA1 LYS 86 HA 0.02 -0.03 0.38 -0.75 4.32 3.93 1m5yA1 LYS 86 HB2 0.02 -0.04 0.12 -0.04 1.87 1.94 1m5yA1 LYS 86 HB3 0.03 0.10 0.17 -0.04 1.79 2.05 1m5yA1 LYS 86 HG2 0.02 0.04 -0.29 -0.04 1.46 1.19 1m5yA1 LYS 86 HG3 0.02 -0.05 0.01 -0.04 1.46 1.39 1m5yA1 LYS 86 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 1m5yA1 LYS 86 HD3 0.03 0.02 -0.00 -0.04 1.68 1.69 1m5yA1 LYS 86 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 1m5yA1 LYS 86 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 1m5yA1 MET 87 H 0.03 0.47 -0.11 -0.55 8.47 8.31 1m5yA1 MET 87 HA 0.02 0.03 0.50 -0.75 4.52 4.31 1m5yA1 MET 87 HB2 0.02 -0.05 0.15 -0.04 2.15 2.23 1m5yA1 MET 87 HB3 0.03 -0.07 0.08 -0.04 2.03 2.03 1m5yA1 MET 87 HG2 0.04 0.39 0.03 -0.04 2.63 3.05 1m5yA1 MET 87 HG3 0.03 -0.03 -0.07 -0.04 2.56 2.44 1m5yA1 MET 87 HE3 0.00 -0.02 -0.03 -0.04 2.10 2.02 1m5yA1 GLY 88 H 0.02 0.45 -1.08 -0.55 8.43 7.27 1m5yA1 GLY 88 HA2 0.01 0.08 0.37 -0.51 4.01 3.96 1m5yA1 GLY 88 HA3 0.01 -0.14 0.33 -0.51 4.01 3.70 1m5yA1 VAL 89 H 0.01 0.51 0.03 -0.55 8.24 8.24 1m5yA1 VAL 89 HA 0.01 0.14 0.90 -0.75 4.13 4.42 1m5yA1 VAL 89 HB 0.02 -0.08 0.09 -0.04 2.12 2.11 1m5yA1 VAL 89 HG13 0.01 -0.03 -0.11 -0.04 0.97 0.80 1m5yA1 VAL 89 HG23 0.02 0.06 -0.06 -0.04 0.95 0.94 1m5yA1 LYS 90 H 0.00 0.24 0.18 -0.55 8.42 8.29 1m5yA1 LYS 90 HA 0.00 0.19 0.91 -0.75 4.32 4.67 1m5yA1 LYS 90 HB2 0.00 0.01 0.02 -0.04 1.87 1.87 1m5yA1 LYS 90 HB3 0.00 -0.08 -0.07 -0.04 1.79 1.61 1m5yA1 LYS 90 HG2 0.00 0.09 -0.16 -0.04 1.46 1.36 1m5yA1 LYS 90 HG3 0.00 0.08 -0.31 -0.04 1.46 1.20 1m5yA1 LYS 90 HD2 0.00 -0.07 -0.05 -0.04 1.69 1.53 1m5yA1 LYS 90 HD3 0.00 0.02 -0.06 -0.04 1.68 1.60 1m5yA1 LYS 90 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.87 1m5yA1 LYS 90 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.88 1m5yA1 ILE 91 H -0.00 0.22 0.07 -0.55 8.25 7.99 1m5yA1 ILE 91 HA -0.00 0.18 0.94 -0.75 4.18 4.54 1m5yA1 ILE 91 HB -0.01 -0.02 0.10 -0.04 1.89 1.92 1m5yA1 ILE 91 HG12 -0.00 -0.01 -0.36 -0.04 1.49 1.07 1m5yA1 ILE 91 HG13 -0.01 0.03 -0.11 -0.04 1.21 1.08 1m5yA1 ILE 91 HG23 -0.01 0.01 -0.18 -0.04 0.93 0.71 1m5yA1 ILE 91 HD13 0.00 0.05 -0.14 -0.04 0.88 0.75 1m5yA1 SER 92 H 0.00 0.20 0.09 -0.55 8.46 8.20 1m5yA1 SER 92 HA 0.00 0.13 0.46 -0.75 4.49 4.32 1m5yA1 SER 92 HB2 0.00 0.16 0.11 -0.04 3.95 4.18 1m5yA1 SER 92 HB3 0.00 -0.04 0.15 -0.04 3.93 4.00 1m5yA1 ASP 93 H 0.01 0.22 0.20 -0.55 8.40 8.28 1m5yA1 ASP 93 HA 0.00 0.10 0.38 -0.75 4.63 4.37 1m5yA1 ASP 93 HB2 0.01 -0.01 0.13 -0.04 2.71 2.81 1m5yA1 ASP 93 HB3 0.02 0.03 0.04 -0.04 2.70 2.75 1m5yA1 GLU 94 H 0.01 0.06 -0.31 -0.55 8.60 7.81 1m5yA1 GLU 94 HA 0.02 0.09 0.39 -0.75 4.29 4.04 1m5yA1 GLU 94 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 1m5yA1 GLU 94 HB3 0.01 0.08 -0.02 -0.04 1.99 2.02 1m5yA1 GLU 94 HG2 0.01 0.03 0.02 -0.04 2.34 2.37 1m5yA1 GLU 94 HG3 0.01 -0.07 0.04 -0.04 2.34 2.28 1m5yA1 GLN 95 H 0.01 0.15 -0.16 -0.55 8.47 7.92 1m5yA1 GLN 95 HA 0.01 0.09 0.46 -0.75 4.36 4.16 1m5yA1 GLN 95 HB2 0.00 0.05 0.01 -0.04 2.15 2.17 1m5yA1 GLN 95 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 1m5yA1 GLN 95 HG2 0.00 -0.13 0.15 -0.04 2.40 2.38 1m5yA1 GLN 95 HG3 0.00 0.09 -0.04 -0.04 2.39 2.40 1m5yA1 GLN 95 HE21 0.00 0.09 0.04 -0.04 6.97 7.06 1m5yA1 GLN 95 HE22 0.00 -0.00 0.02 -0.04 7.69 7.67 1m5yA1 LEU 96 H 0.00 0.44 -0.27 -0.55 8.37 8.00 1m5yA1 LEU 96 HA -0.01 0.07 0.32 -0.75 4.35 3.97 1m5yA1 LEU 96 HB2 -0.01 0.09 0.00 -0.04 1.64 1.68 1m5yA1 LEU 96 HB3 -0.00 0.03 0.03 -0.04 1.64 1.66 1m5yA1 LEU 96 HG -0.04 0.03 -0.07 -0.04 1.64 1.52 1m5yA1 LEU 96 HD13 -0.05 0.02 -0.09 -0.04 0.93 0.77 1m5yA1 LEU 96 HD23 -0.06 0.00 -0.04 -0.04 0.89 0.75 1m5yA1 ASP 97 H 0.02 0.58 -0.13 -0.55 8.40 8.33 1m5yA1 ASP 97 HA 0.07 -0.03 0.37 -0.75 4.63 4.29 1m5yA1 ASP 97 HB2 0.04 0.17 0.16 -0.04 2.71 3.04 1m5yA1 ASP 97 HB3 0.06 -0.06 0.03 -0.04 2.70 2.68 1m5yA1 GLN 98 H 0.02 0.38 -0.28 -0.55 8.47 8.05 1m5yA1 GLN 98 HA 0.03 -0.02 0.36 -0.75 4.36 3.98 1m5yA1 GLN 98 HB2 0.02 0.02 0.14 -0.04 2.15 2.29 1m5yA1 GLN 98 HB3 0.01 0.18 0.13 -0.04 2.02 2.31 1m5yA1 GLN 98 HG2 0.01 -0.00 0.00 -0.04 2.40 2.37 1m5yA1 GLN 98 HG3 0.01 0.01 -0.12 -0.04 2.39 2.26 1m5yA1 GLN 98 HE21 0.01 -0.02 0.00 -0.04 6.97 6.93 1m5yA1 GLN 98 HE22 0.01 0.03 -0.00 -0.04 7.69 7.69 1m5yA1 ALA 99 H 0.02 0.48 -0.22 -0.55 8.40 8.13 1m5yA1 ALA 99 HA 0.02 0.03 0.44 -0.75 4.34 4.08 1m5yA1 ALA 99 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 1m5yA1 ILE 100 H 0.04 0.62 0.03 -0.55 8.25 8.39 1m5yA1 ILE 100 HA 0.09 0.04 0.36 -0.75 4.18 3.92 1m5yA1 ILE 100 HB 0.12 0.06 0.10 -0.04 1.89 2.13 1m5yA1 ILE 100 HG12 0.04 -0.02 0.01 -0.04 1.49 1.48 1m5yA1 ILE 100 HG13 0.03 0.33 0.03 -0.04 1.21 1.56 1m5yA1 ILE 100 HG23 0.26 -0.02 -0.07 -0.04 0.93 1.06 1m5yA1 ILE 100 HD13 0.02 -0.03 -0.05 -0.04 0.88 0.78 1m5yA1 ALA 101 H 0.06 0.69 -0.23 -0.55 8.40 8.38 1m5yA1 ALA 101 HA 0.05 -0.10 0.39 -0.75 4.34 3.94 1m5yA1 ALA 101 HB3 0.04 0.06 0.11 -0.04 1.41 1.57 1m5yA1 ASN 102 H 0.04 0.47 -0.25 -0.55 8.53 8.24 1m5yA1 ASN 102 HA 0.03 -0.01 0.51 -0.75 4.76 4.53 1m5yA1 ASN 102 HB2 0.02 0.14 0.25 -0.04 2.88 3.25 1m5yA1 ASN 102 HB3 0.02 -0.01 -0.04 -0.04 2.79 2.73 1m5yA1 ASN 102 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.93 1m5yA1 ASN 102 HD22 0.02 0.08 -0.05 -0.04 7.74 7.75 1m5yA1 ILE 103 H 0.05 0.44 -0.17 -0.55 8.25 8.03 1m5yA1 ILE 103 HA 0.05 0.06 0.39 -0.75 4.18 3.92 1m5yA1 ILE 103 HB 0.10 0.07 0.06 -0.04 1.89 2.08 1m5yA1 ILE 103 HG12 0.05 -0.02 -0.02 -0.04 1.49 1.46 1m5yA1 ILE 103 HG13 0.06 0.28 0.07 -0.04 1.21 1.57 1m5yA1 ILE 103 HG23 0.09 -0.01 -0.07 -0.04 0.93 0.90 1m5yA1 ILE 103 HD13 0.07 -0.03 -0.06 -0.04 0.88 0.82 1m5yA1 ALA 104 H 0.06 0.45 -0.27 -0.55 8.40 8.09 1m5yA1 ALA 104 HA 0.04 0.04 0.21 -0.75 4.34 3.87 1m5yA1 ALA 104 HB3 0.04 0.03 -0.17 -0.04 1.41 1.27 1m5yA1 LYS 105 H 0.03 0.53 -0.08 -0.55 8.42 8.35 1m5yA1 LYS 105 HA 0.02 0.00 0.48 -0.75 4.32 4.06 1m5yA1 LYS 105 HB2 0.02 -0.02 0.15 -0.04 1.87 1.98 1m5yA1 LYS 105 HB3 0.02 0.08 0.18 -0.04 1.79 2.03 1m5yA1 LYS 105 HG2 0.01 0.03 -0.20 -0.04 1.46 1.26 1m5yA1 LYS 105 HG3 0.01 -0.05 0.05 -0.04 1.46 1.43 1m5yA1 LYS 105 HD2 0.01 -0.04 0.00 -0.04 1.69 1.62 1m5yA1 LYS 105 HD3 0.01 0.04 -0.02 -0.04 1.68 1.67 1m5yA1 LYS 105 HE2 0.01 0.03 -0.05 -0.04 2.99 2.94 1m5yA1 LYS 105 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.91 1m5yA1 GLN 106 H 0.03 0.74 -0.14 -0.55 8.47 8.55 1m5yA1 GLN 106 HA 0.02 -0.04 0.37 -0.75 4.36 3.97 1m5yA1 GLN 106 HB2 0.03 0.09 0.14 -0.04 2.15 2.37 1m5yA1 GLN 106 HB3 0.03 -0.06 0.08 -0.04 2.02 2.03 1m5yA1 GLN 106 HG2 0.02 0.18 0.12 -0.04 2.40 2.69 1m5yA1 GLN 106 HG3 0.03 -0.09 -0.04 -0.04 2.39 2.24 1m5yA1 GLN 106 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 1m5yA1 GLN 106 HE22 0.02 -0.02 -0.00 -0.04 7.69 7.64 1m5yA1 ASN 107 H 0.03 0.19 -1.08 -0.55 8.53 7.11 1m5yA1 ASN 107 HA 0.02 0.15 0.91 -0.75 4.76 5.09 1m5yA1 ASN 107 HB2 0.03 0.11 0.04 -0.04 2.88 3.03 1m5yA1 ASN 107 HB3 0.02 -0.10 0.11 -0.04 2.79 2.78 1m5yA1 ASN 107 HD21 0.05 -0.09 -0.09 -0.04 7.03 6.85 1m5yA1 ASN 107 HD22 0.05 0.22 -0.09 -0.04 7.74 7.88 1m5yA1 ASN 108 H 0.01 0.54 -0.09 -0.55 8.53 8.45 1m5yA1 ASN 108 HA 0.01 -0.04 0.39 -0.75 4.76 4.37 1m5yA1 ASN 108 HB2 0.00 0.20 0.05 -0.04 2.88 3.10 1m5yA1 ASN 108 HB3 0.00 -0.11 0.17 -0.04 2.79 2.82 1m5yA1 ASN 108 HD21 0.01 -0.01 -0.08 -0.04 7.03 6.90 1m5yA1 ASN 108 HD22 0.01 0.06 -0.21 -0.04 7.74 7.55 1m5yA1 MET 109 H 0.01 0.34 -0.03 -0.55 8.47 8.24 1m5yA1 MET 109 HA -0.00 0.08 0.54 -0.75 4.52 4.38 1m5yA1 MET 109 HB2 0.01 -0.07 -0.23 -0.04 2.15 1.82 1m5yA1 MET 109 HB3 -0.00 -0.20 -0.09 -0.04 2.03 1.69 1m5yA1 MET 109 HG2 -0.01 0.06 -0.10 -0.04 2.63 2.55 1m5yA1 MET 109 HG3 0.01 0.26 -0.84 -0.04 2.56 1.94 1m5yA1 MET 109 HE3 -0.02 -0.01 -0.06 -0.04 2.10 1.97 1m5yA1 THR 110 H -0.00 0.07 0.12 -0.55 8.28 7.92 1m5yA1 THR 110 HA 0.01 0.29 0.81 -0.75 4.39 4.74 1m5yA1 THR 110 HB 0.00 0.03 0.15 -0.04 4.32 4.46 1m5yA1 THR 110 HG23 -0.00 0.06 -0.03 -0.04 1.22 1.20 1m5yA1 LEU 111 H 0.01 0.23 0.14 -0.55 8.37 8.21 1m5yA1 LEU 111 HA 0.04 0.14 0.33 -0.75 4.35 4.09 1m5yA1 LEU 111 HB2 0.03 0.08 0.14 -0.04 1.64 1.85 1m5yA1 LEU 111 HB3 0.01 -0.06 0.16 -0.04 1.64 1.71 1m5yA1 LEU 111 HG -0.01 -0.01 -0.30 -0.04 1.64 1.28 1m5yA1 LEU 111 HD13 0.11 0.01 -0.01 -0.04 0.93 1.01 1m5yA1 LEU 111 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 1m5yA1 ASP 112 H -0.01 0.10 -0.15 -0.55 8.40 7.79 1m5yA1 ASP 112 HA -0.06 0.09 0.42 -0.75 4.63 4.33 1m5yA1 ASP 112 HB2 -0.02 0.00 0.03 -0.04 2.71 2.68 1m5yA1 ASP 112 HB3 -0.03 0.07 0.02 -0.04 2.70 2.72 1m5yA1 GLN 113 H -0.01 -0.02 -0.21 -0.55 8.47 7.68 1m5yA1 GLN 113 HA -0.02 0.08 0.37 -0.75 4.36 4.03 1m5yA1 GLN 113 HB2 -0.01 0.01 0.15 -0.04 2.15 2.25 1m5yA1 GLN 113 HB3 -0.01 -0.44 0.21 -0.04 2.02 1.75 1m5yA1 GLN 113 HG2 -0.02 0.11 -0.04 -0.04 2.40 2.41 1m5yA1 GLN 113 HG3 -0.02 0.01 0.14 -0.04 2.39 2.47 1m5yA1 GLN 113 HE21 -0.02 0.05 0.03 -0.04 6.97 6.99 1m5yA1 GLN 113 HE22 -0.02 -0.02 0.05 -0.04 7.69 7.66 1m5yA1 MET 114 H -0.01 0.41 -0.43 -0.55 8.47 7.89 1m5yA1 MET 114 HA -0.02 0.18 0.78 -0.75 4.52 4.71 1m5yA1 MET 114 HB2 0.01 0.04 -0.07 -0.04 2.15 2.09 1m5yA1 MET 114 HB3 0.03 0.05 0.02 -0.04 2.03 2.08 1m5yA1 MET 114 HG2 -0.03 -0.10 -0.19 -0.04 2.63 2.26 1m5yA1 MET 114 HG3 -0.00 0.08 -0.05 -0.04 2.56 2.54 1m5yA1 MET 114 HE3 0.06 0.00 -0.29 -0.04 2.10 1.83 1m5yA1 ARG 115 H -0.04 0.52 0.08 -0.55 8.46 8.47 1m5yA1 ARG 115 HA -0.08 0.00 0.40 -0.75 4.34 3.91 1m5yA1 ARG 115 HB2 -0.13 0.25 0.24 -0.04 1.90 2.22 1m5yA1 ARG 115 HB3 -0.17 0.02 0.08 -0.04 1.80 1.69 1m5yA1 ARG 115 HG2 -0.73 -0.05 0.09 -0.04 1.67 0.94 1m5yA1 ARG 115 HG3 -0.80 -0.01 0.05 -0.04 1.67 0.86 1m5yA1 ARG 115 HD2 -0.39 -0.02 -0.03 -0.04 3.22 2.74 1m5yA1 ARG 115 HD3 -0.28 0.02 -0.01 -0.04 3.22 2.90 1m5yA1 SER 116 H -0.05 0.43 -0.35 -0.55 8.46 7.94 1m5yA1 SER 116 HA -0.03 0.05 0.49 -0.75 4.49 4.25 1m5yA1 SER 116 HB2 -0.03 0.00 0.04 -0.04 3.95 3.92 1m5yA1 SER 116 HB3 -0.03 0.09 0.03 -0.04 3.93 3.97 1m5yA1 ARG 117 H -0.02 0.25 -0.21 -0.55 8.46 7.92 1m5yA1 ARG 117 HA -0.00 0.03 0.41 -0.75 4.34 4.02 1m5yA1 ARG 117 HB2 -0.03 0.08 0.20 -0.04 1.90 2.11 1m5yA1 ARG 117 HB3 -0.03 0.09 0.20 -0.04 1.80 2.02 1m5yA1 ARG 117 HG2 -0.01 0.02 -0.06 -0.04 1.67 1.58 1m5yA1 ARG 117 HG3 0.01 -0.06 -0.18 -0.04 1.67 1.40 1m5yA1 ARG 117 HD2 -0.02 0.01 0.00 -0.04 3.22 3.17 1m5yA1 ARG 117 HD3 -0.07 -0.04 0.06 -0.04 3.22 3.13 1m5yA1 LEU 118 H -0.03 0.59 -0.34 -0.55 8.37 8.04 1m5yA1 LEU 118 HA -0.05 0.03 0.37 -0.75 4.35 3.94 1m5yA1 LEU 118 HB2 -0.04 0.14 0.11 -0.04 1.64 1.81 1m5yA1 LEU 118 HB3 -0.06 -0.07 -0.10 -0.04 1.64 1.36 1m5yA1 LEU 118 HG -0.18 0.11 -0.04 -0.04 1.64 1.49 1m5yA1 LEU 118 HD13 -0.39 -0.03 -0.09 -0.04 0.93 0.37 1m5yA1 LEU 118 HD23 -0.42 -0.01 -0.06 -0.04 0.89 0.36 1m5yA1 ALA 119 H -0.00 0.40 -0.12 -0.55 8.40 8.14 1m5yA1 ALA 119 HA 0.01 0.05 0.41 -0.75 4.34 4.06 1m5yA1 ALA 119 HB3 0.00 0.01 0.15 -0.04 1.41 1.54 1m5yA1 TYR 120 H 0.14 0.69 -0.14 -0.55 8.29 8.42 1m5yA1 TYR 120 HA -0.01 -0.00 0.43 -0.75 4.56 4.22 1m5yA1 TYR 120 HB2 -0.02 -0.05 0.08 -0.04 3.06 3.03 1m5yA1 TYR 120 HB3 -0.02 0.14 0.15 -0.04 2.98 3.20 1m5yA1 TYR 120 HD2 -0.01 0.01 -0.14 -0.04 7.15 6.98 1m5yA1 TYR 120 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.76 1m5yA1 ASP 121 H 0.12 0.51 -0.15 -0.55 8.40 8.33 1m5yA1 ASP 121 HA 0.04 0.04 0.49 -0.75 4.63 4.44 1m5yA1 ASP 121 HB2 0.03 0.05 0.16 -0.04 2.71 2.91 1m5yA1 ASP 121 HB3 0.03 -0.08 0.10 -0.04 2.70 2.71 1m5yA1 GLY 122 H -0.02 0.35 -0.68 -0.55 8.43 7.53 1m5yA1 GLY 122 HA2 -0.03 0.04 0.26 -0.51 4.01 3.76 1m5yA1 GLY 122 HA3 -0.03 0.08 0.63 -0.51 4.01 4.18 1m5yA1 LEU 123 H 0.00 0.39 -0.09 -0.55 8.37 8.13 1m5yA1 LEU 123 HA 0.03 0.13 0.63 -0.75 4.35 4.38 1m5yA1 LEU 123 HB2 -0.01 -0.03 -0.13 -0.04 1.64 1.43 1m5yA1 LEU 123 HB3 0.06 -0.06 -0.09 -0.04 1.64 1.50 1m5yA1 LEU 123 HG 0.00 0.09 -0.13 -0.04 1.64 1.56 1m5yA1 LEU 123 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 1m5yA1 LEU 123 HD23 0.03 0.01 -0.21 -0.04 0.89 0.68 1m5yA1 ASN 124 H 0.05 0.16 0.13 -0.55 8.53 8.32 1m5yA1 ASN 124 HA 0.07 0.14 0.57 -0.75 4.76 4.79 1m5yA1 ASN 124 HB2 0.04 0.16 0.13 -0.04 2.88 3.17 1m5yA1 ASN 124 HB3 0.05 -0.05 0.21 -0.04 2.79 2.96 1m5yA1 ASN 124 HD21 0.04 0.02 0.03 -0.04 7.03 7.07 1m5yA1 ASN 124 HD22 0.03 0.11 0.04 -0.04 7.74 7.88 1m5yA1 TYR 125 H 0.19 0.26 0.16 -0.55 8.29 8.35 1m5yA1 TYR 125 HA 0.07 0.11 0.25 -0.75 4.56 4.23 1m5yA1 TYR 125 HB2 0.02 0.12 0.14 -0.04 3.06 3.30 1m5yA1 TYR 125 HB3 0.03 -0.03 0.08 -0.04 2.98 3.02 1m5yA1 TYR 125 HD2 0.02 0.02 -0.03 -0.04 7.15 7.13 1m5yA1 TYR 125 HE2 0.05 0.02 -0.03 -0.04 6.85 6.85 1m5yA1 ASN 126 H 0.11 0.11 -0.17 -0.55 8.53 8.03 1m5yA1 ASN 126 HA -0.08 0.07 0.47 -0.75 4.76 4.47 1m5yA1 ASN 126 HB2 0.03 -0.02 0.08 -0.04 2.88 2.94 1m5yA1 ASN 126 HB3 0.01 0.06 -0.00 -0.04 2.79 2.81 1m5yA1 ASN 126 HD21 0.07 0.05 0.02 -0.04 7.03 7.12 1m5yA1 ASN 126 HD22 0.05 0.01 0.03 -0.04 7.74 7.80 1m5yA1 THR 127 H 0.04 0.08 -0.16 -0.55 8.28 7.69 1m5yA1 THR 127 HA 0.00 0.03 0.33 -0.75 4.39 4.00 1m5yA1 THR 127 HB 0.06 0.16 0.15 -0.04 4.32 4.65 1m5yA1 THR 127 HG23 0.04 0.01 -0.15 -0.04 1.22 1.08 1m5yA1 TYR 128 H 0.11 0.41 -0.43 -0.55 8.29 7.83 1m5yA1 TYR 128 HA -0.04 0.05 0.42 -0.75 4.56 4.24 1m5yA1 TYR 128 HB2 -0.01 0.01 -0.04 -0.04 3.06 2.99 1m5yA1 TYR 128 HB3 -0.16 0.13 0.11 -0.04 2.98 3.01 1m5yA1 TYR 128 HD2 -0.06 -0.01 -0.09 -0.04 7.15 6.96 1m5yA1 TYR 128 HE2 0.02 0.02 -0.07 -0.04 6.85 6.78 1m5yA1 ARG 129 H -0.17 0.58 0.07 -0.55 8.46 8.38 1m5yA1 ARG 129 HA -0.22 -0.01 0.38 -0.75 4.34 3.74 1m5yA1 ARG 129 HB2 -0.15 0.06 0.19 -0.04 1.90 1.96 1m5yA1 ARG 129 HB3 -0.15 -0.06 0.04 -0.04 1.80 1.58 1m5yA1 ARG 129 HG2 -0.60 -0.05 0.05 -0.04 1.67 1.04 1m5yA1 ARG 129 HG3 -0.65 0.49 0.17 -0.04 1.67 1.63 1m5yA1 ARG 129 HD2 -0.48 -0.03 -0.07 -0.04 3.22 2.60 1m5yA1 ARG 129 HD3 -0.14 -0.03 -0.01 -0.04 3.22 3.00 1m5yA1 ASN 130 H -0.09 0.70 -0.13 -0.55 8.53 8.47 1m5yA1 ASN 130 HA -0.06 -0.03 0.39 -0.75 4.76 4.31 1m5yA1 ASN 130 HB2 -0.04 -0.04 0.05 -0.04 2.88 2.82 1m5yA1 ASN 130 HB3 -0.04 0.21 0.09 -0.04 2.79 3.00 1m5yA1 ASN 130 HD21 -0.02 0.02 0.01 -0.04 7.03 7.00 1m5yA1 ASN 130 HD22 -0.02 -0.03 0.01 -0.04 7.74 7.67 1m5yA1 GLN 131 H -0.14 0.44 -0.29 -0.55 8.47 7.93 1m5yA1 GLN 131 HA -0.08 0.01 0.50 -0.75 4.36 4.03 1m5yA1 GLN 131 HB2 -0.28 0.17 0.21 -0.04 2.15 2.21 1m5yA1 GLN 131 HB3 -0.13 -0.04 0.02 -0.04 2.02 1.82 1m5yA1 GLN 131 HG2 -0.05 0.35 0.14 -0.04 2.40 2.80 1m5yA1 GLN 131 HG3 -0.03 -0.05 0.01 -0.04 2.39 2.28 1m5yA1 GLN 131 HE21 -0.02 -0.04 -0.03 -0.04 6.97 6.84 1m5yA1 GLN 131 HE22 -0.02 0.08 -0.00 -0.04 7.69 7.71 1m5yA1 ILE 132 H -0.31 0.55 -0.00 -0.55 8.25 7.95 1m5yA1 ILE 132 HA -0.16 0.03 0.39 -0.75 4.18 3.68 1m5yA1 ILE 132 HB -0.21 0.12 0.19 -0.04 1.89 1.94 1m5yA1 ILE 132 HG12 -0.75 0.09 -0.01 -0.04 1.49 0.78 1m5yA1 ILE 132 HG13 -0.23 -0.06 -0.03 -0.04 1.21 0.84 1m5yA1 ILE 132 HG23 -0.07 -0.02 -0.13 -0.04 0.93 0.66 1m5yA1 ILE 132 HD13 -0.18 0.00 -0.05 -0.04 0.88 0.62 1m5yA1 ARG 133 H -0.11 0.57 -0.24 -0.55 8.46 8.12 1m5yA1 ARG 133 HA -0.04 -0.04 0.39 -0.75 4.34 3.90 1m5yA1 ARG 133 HB2 -0.06 0.02 0.09 -0.04 1.90 1.91 1m5yA1 ARG 133 HB3 -0.05 0.16 0.20 -0.04 1.80 2.07 1m5yA1 ARG 133 HG2 -0.02 -0.02 -0.08 -0.04 1.67 1.51 1m5yA1 ARG 133 HG3 -0.03 -0.05 0.02 -0.04 1.67 1.58 1m5yA1 ARG 133 HD2 -0.02 0.04 0.02 -0.04 3.22 3.21 1m5yA1 ARG 133 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.16 1m5yA1 LYS 134 H -0.05 0.66 0.05 -0.55 8.42 8.52 1m5yA1 LYS 134 HA -0.02 -0.03 0.37 -0.75 4.32 3.89 1m5yA1 LYS 134 HB2 -0.04 0.13 0.19 -0.04 1.87 2.10 1m5yA1 LYS 134 HB3 -0.02 -0.02 0.05 -0.04 1.79 1.76 1m5yA1 LYS 134 HG2 -0.02 -0.04 0.08 -0.04 1.46 1.43 1m5yA1 LYS 134 HG3 -0.03 0.17 0.18 -0.04 1.46 1.73 1m5yA1 LYS 134 HD2 -0.02 -0.06 -0.02 -0.04 1.69 1.54 1m5yA1 LYS 134 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.61 1m5yA1 LYS 134 HE2 -0.02 0.04 0.01 -0.04 2.99 2.97 1m5yA1 LYS 134 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.95 1m5yA1 GLU 135 H -0.05 0.56 -0.34 -0.55 8.60 8.22 1m5yA1 GLU 135 HA -0.01 0.01 0.38 -0.75 4.29 3.92 1m5yA1 GLU 135 HB2 -0.05 0.14 0.15 -0.04 2.09 2.29 1m5yA1 GLU 135 HB3 -0.02 -0.06 -0.01 -0.04 1.99 1.86 1m5yA1 GLU 135 HG2 -0.06 0.16 0.01 -0.04 2.34 2.41 1m5yA1 GLU 135 HG3 -0.05 -0.05 -0.04 -0.04 2.34 2.17 1m5yA1 MET 136 H -0.03 0.55 -0.12 -0.55 8.47 8.33 1m5yA1 MET 136 HA 0.00 0.01 0.55 -0.75 4.52 4.32 1m5yA1 MET 136 HB2 -0.02 0.11 0.22 -0.04 2.15 2.42 1m5yA1 MET 136 HB3 -0.01 -0.10 -0.02 -0.04 2.03 1.87 1m5yA1 MET 136 HG2 -0.01 -0.04 0.00 -0.04 2.63 2.55 1m5yA1 MET 136 HG3 -0.03 0.23 0.05 -0.04 2.56 2.78 1m5yA1 MET 136 HE3 -0.03 0.00 -0.12 -0.04 2.10 1.91 1m5yA1 ILE 137 H -0.00 0.57 0.00 -0.55 8.25 8.27 1m5yA1 ILE 137 HA 0.01 0.01 0.43 -0.75 4.18 3.88 1m5yA1 ILE 137 HB 0.02 0.00 0.04 -0.04 1.89 1.91 1m5yA1 ILE 137 HG12 0.01 0.09 0.11 -0.04 1.49 1.66 1m5yA1 ILE 137 HG13 0.03 0.05 -0.27 -0.04 1.21 0.98 1m5yA1 ILE 137 HG23 -0.00 0.04 -0.07 -0.04 0.93 0.86 1m5yA1 ILE 137 HD13 0.01 -0.02 0.01 -0.04 0.88 0.84 1m5yA1 ILE 138 H 0.02 0.49 -0.25 -0.55 8.25 7.96 1m5yA1 ILE 138 HA 0.07 0.04 0.25 -0.75 4.18 3.79 1m5yA1 ILE 138 HB 0.03 0.16 0.14 -0.04 1.89 2.18 1m5yA1 ILE 138 HG12 0.04 -0.04 -0.05 -0.04 1.49 1.40 1m5yA1 ILE 138 HG13 0.02 0.20 0.10 -0.04 1.21 1.49 1m5yA1 ILE 138 HG23 0.07 -0.03 -0.20 -0.04 0.93 0.74 1m5yA1 ILE 138 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 1m5yA1 SER 139 H 0.03 0.45 -0.17 -0.55 8.46 8.23 1m5yA1 SER 139 HA 0.07 0.01 0.41 -0.75 4.49 4.23 1m5yA1 SER 139 HB2 0.03 0.14 0.15 -0.04 3.95 4.23 1m5yA1 SER 139 HB3 0.02 0.02 0.10 -0.04 3.93 4.03 1m5yA1 GLU 140 H 0.03 0.58 -0.17 -0.55 8.60 8.49 1m5yA1 GLU 140 HA 0.01 -0.03 0.40 -0.75 4.29 3.92 1m5yA1 GLU 140 HB2 0.01 0.18 0.18 -0.04 2.09 2.43 1m5yA1 GLU 140 HB3 0.01 0.02 0.10 -0.04 1.99 2.09 1m5yA1 GLU 140 HG2 0.00 -0.03 -0.01 -0.04 2.34 2.27 1m5yA1 GLU 140 HG3 0.00 -0.04 0.03 -0.04 2.34 2.30 1m5yA1 VAL 141 H 0.04 0.74 0.06 -0.55 8.24 8.53 1m5yA1 VAL 141 HA 0.01 -0.03 0.36 -0.75 4.13 3.72 1m5yA1 VAL 141 HB 0.12 0.09 0.15 -0.04 2.12 2.43 1m5yA1 VAL 141 HG13 0.20 0.00 -0.14 -0.04 0.97 0.99 1m5yA1 VAL 141 HG23 0.06 0.03 0.06 -0.04 0.95 1.06 1m5yA1 ARG 142 H 0.11 0.64 -0.18 -0.55 8.46 8.47 1m5yA1 ARG 142 HA -0.22 -0.04 0.33 -0.75 4.34 3.65 1m5yA1 ARG 142 HB2 0.30 0.02 0.11 -0.04 1.90 2.29 1m5yA1 ARG 142 HB3 0.13 0.11 0.15 -0.04 1.80 2.15 1m5yA1 ARG 142 HG2 0.13 -0.02 -0.18 -0.04 1.67 1.56 1m5yA1 ARG 142 HG3 0.42 -0.05 0.03 -0.04 1.67 2.03 1m5yA1 ARG 142 HD2 0.22 -0.04 -0.03 -0.04 3.22 3.33 1m5yA1 ARG 142 HD3 0.28 -0.01 -0.02 -0.04 3.22 3.43 1m5yA1 ASN 143 H 0.03 0.64 -0.07 -0.55 8.53 8.58 1m5yA1 ASN 143 HA 0.20 -0.03 0.45 -0.75 4.76 4.63 1m5yA1 ASN 143 HB2 0.03 0.08 0.20 -0.04 2.88 3.16 1m5yA1 ASN 143 HB3 0.09 -0.09 0.03 -0.04 2.79 2.77 1m5yA1 ASN 143 HD21 0.03 -0.10 -0.04 -0.04 7.03 6.89 1m5yA1 ASN 143 HD22 0.02 -0.06 -0.10 -0.04 7.74 7.56 1m5yA1 ASN 144 H -0.05 0.80 0.03 -0.55 8.53 8.76 1m5yA1 ASN 144 HA -0.05 -0.05 0.39 -0.75 4.76 4.29 1m5yA1 ASN 144 HB2 -0.04 0.01 0.09 -0.04 2.88 2.90 1m5yA1 ASN 144 HB3 -0.07 0.07 0.12 -0.04 2.79 2.86 1m5yA1 ASN 144 HD21 -0.03 -0.04 -0.07 -0.04 7.03 6.85 1m5yA1 ASN 144 HD22 -0.05 0.04 -0.15 -0.04 7.74 7.54 1m5yA1 GLU 145 H -0.31 0.77 -0.01 -0.55 8.60 8.51 1m5yA1 GLU 145 HA -0.29 -0.03 0.39 -0.75 4.29 3.61 1m5yA1 GLU 145 HB2 -1.37 0.12 0.09 -0.04 2.09 0.89 1m5yA1 GLU 145 HB3 -1.19 -0.06 -0.05 -0.04 1.99 0.65 1m5yA1 GLU 145 HG2 -0.10 0.11 0.03 -0.04 2.34 2.34 1m5yA1 GLU 145 HG3 0.24 -0.05 -0.04 -0.04 2.34 2.45 1m5yA1 VAL 146 H -0.64 0.62 -0.19 -0.55 8.24 7.49 1m5yA1 VAL 146 HA -0.59 -0.02 0.33 -0.75 4.13 3.10 1m5yA1 VAL 146 HB -0.57 0.06 0.21 -0.04 2.12 1.78 1m5yA1 VAL 146 HG13 -0.97 -0.03 -0.15 -0.04 0.97 -0.22 1m5yA1 VAL 146 HG23 -0.52 0.05 0.04 -0.04 0.95 0.48 1m5yA1 ARG 147 H -0.09 0.67 0.08 -0.55 8.46 8.57 1m5yA1 ARG 147 HA 0.01 -0.07 0.35 -0.75 4.34 3.89 1m5yA1 ARG 147 HB2 -0.01 0.09 0.14 -0.04 1.90 2.08 1m5yA1 ARG 147 HB3 0.02 -0.07 0.02 -0.04 1.80 1.74 1m5yA1 ARG 147 HG2 0.24 -0.08 0.06 -0.04 1.67 1.85 1m5yA1 ARG 147 HG3 0.27 0.21 0.15 -0.04 1.67 2.27 1m5yA1 ARG 147 HD2 0.03 0.01 -0.07 -0.04 3.22 3.16 1m5yA1 ARG 147 HD3 0.03 -0.05 -0.01 -0.04 3.22 3.15 1m5yA1 ARG 148 H -0.12 0.52 -0.25 -0.55 8.46 8.06 1m5yA1 ARG 148 HA -0.05 -0.07 0.38 -0.75 4.34 3.84 1m5yA1 ARG 148 HB2 -0.14 0.25 0.16 -0.04 1.90 2.12 1m5yA1 ARG 148 HB3 -0.07 -0.09 0.01 -0.04 1.80 1.61 1m5yA1 ARG 148 HG2 -0.08 0.15 0.09 -0.04 1.67 1.80 1m5yA1 ARG 148 HG3 -0.08 -0.07 -0.02 -0.04 1.67 1.46 1m5yA1 ARG 148 HD2 -0.03 -0.04 0.02 -0.04 3.22 3.13 1m5yA1 ARG 148 HD3 -0.04 -0.02 0.05 -0.04 3.22 3.17 1m5yA1 ARG 149 H -0.17 0.48 -0.15 -0.55 8.46 8.07 1m5yA1 ARG 149 HA -0.05 0.05 0.53 -0.75 4.34 4.11 1m5yA1 ARG 149 HB2 -0.13 0.06 0.09 -0.04 1.90 1.89 1m5yA1 ARG 149 HB3 -0.03 -0.13 0.16 -0.04 1.80 1.76 1m5yA1 ARG 149 HG2 -0.05 -0.06 -0.04 -0.04 1.67 1.48 1m5yA1 ARG 149 HG3 -0.17 0.23 0.06 -0.04 1.67 1.75 1m5yA1 ARG 149 HD2 0.05 -0.05 0.01 -0.04 3.22 3.18 1m5yA1 ARG 149 HD3 0.10 -0.03 -0.01 -0.04 3.22 3.24 1m5yA1 ILE 150 H -0.06 0.63 -0.35 -0.55 8.25 7.92 1m5yA1 ILE 150 HA -0.04 -0.03 0.55 -0.75 4.18 3.90 1m5yA1 ILE 150 HB -0.01 0.15 0.14 -0.04 1.89 2.13 1m5yA1 ILE 150 HG12 -0.05 -0.06 -0.15 -0.04 1.49 1.19 1m5yA1 ILE 150 HG13 -0.08 0.17 -0.10 -0.04 1.21 1.16 1m5yA1 ILE 150 HG23 0.01 -0.05 -0.22 -0.04 0.93 0.63 1m5yA1 ILE 150 HD13 0.11 -0.05 -0.03 -0.04 0.88 0.87 1m5yA1 THR 151 H -0.01 0.12 0.22 -0.55 8.28 8.06 1m5yA1 THR 151 HA -0.01 0.22 0.96 -0.75 4.39 4.80 1m5yA1 THR 151 HB -0.01 0.11 -0.01 -0.04 4.32 4.38 1m5yA1 THR 151 HG23 -0.00 -0.04 -0.18 -0.04 1.22 0.96 1m5yA1 ILE 152 H -0.00 0.23 0.09 -0.55 8.25 8.02 1m5yA1 ILE 152 HA 0.00 0.16 0.99 -0.75 4.18 4.58 1m5yA1 ILE 152 HB -0.00 -0.00 0.15 -0.04 1.89 1.99 1m5yA1 ILE 152 HG12 0.01 0.07 -0.20 -0.04 1.49 1.32 1m5yA1 ILE 152 HG13 0.00 0.05 -0.19 -0.04 1.21 1.02 1m5yA1 ILE 152 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 1m5yA1 ILE 152 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.80 1m5yA1 LEU 153 H 0.00 0.15 0.06 -0.55 8.37 8.04 1m5yA1 LEU 153 HA -0.00 0.12 0.40 -0.75 4.35 4.11 1m5yA1 LEU 153 HB2 0.00 -0.07 0.08 -0.04 1.64 1.61 1m5yA1 LEU 153 HB3 -0.00 0.11 0.04 -0.04 1.64 1.74 1m5yA1 LEU 153 HG -0.00 -0.00 0.03 -0.04 1.64 1.63 1m5yA1 LEU 153 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 1m5yA1 LEU 153 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 1m5yA1 PRO 154 HA -0.00 0.01 0.47 -0.51 4.44 4.41 1m5yA1 PRO 154 HB2 -0.00 0.03 0.13 -0.04 2.28 2.39 1m5yA1 PRO 154 HB3 -0.00 0.04 0.10 -0.04 2.02 2.11 1m5yA1 PRO 154 HG2 -0.00 0.06 0.11 -0.04 2.03 2.15 1m5yA1 PRO 154 HG3 -0.00 0.07 0.13 -0.04 2.03 2.19 1m5yA1 PRO 154 HD2 -0.00 0.11 0.22 -0.04 3.68 3.96 1m5yA1 PRO 154 HD3 -0.00 0.18 0.24 -0.04 3.65 4.02 1m5yA1 GLN 155 H -0.00 0.14 0.20 -0.55 8.47 8.27 1m5yA1 GLN 155 HA 0.00 -0.04 0.38 -0.75 4.36 3.95 1m5yA1 GLN 155 HB2 0.00 0.38 0.06 -0.04 2.15 2.55 1m5yA1 GLN 155 HB3 0.00 -0.05 0.14 -0.04 2.02 2.07 1m5yA1 GLN 155 HG2 0.00 -0.05 -0.20 -0.04 2.40 2.11 1m5yA1 GLN 155 HG3 0.00 0.05 -0.06 -0.04 2.39 2.34 1m5yA1 GLN 155 HE21 0.00 0.02 0.01 -0.04 6.97 6.95 1m5yA1 GLN 155 HE22 0.00 0.04 0.01 -0.04 7.69 7.69 1m5yA1 GLU 156 H 0.01 0.51 -0.68 -0.55 8.60 7.90 1m5yA1 GLU 156 HA 0.01 0.08 0.28 -0.75 4.29 3.91 1m5yA1 GLU 156 HB2 0.01 -0.00 0.01 -0.04 2.09 2.06 1m5yA1 GLU 156 HB3 0.01 0.03 0.08 -0.04 1.99 2.06 1m5yA1 GLU 156 HG2 0.03 -0.02 -0.21 -0.04 2.34 2.10 1m5yA1 GLU 156 HG3 0.01 0.00 -0.02 -0.04 2.34 2.30 1m5yA1 VAL 157 H 0.02 0.11 -0.14 -0.55 8.24 7.68 1m5yA1 VAL 157 HA 0.10 0.13 0.47 -0.75 4.13 4.08 1m5yA1 VAL 157 HB -0.01 -0.04 0.08 -0.04 2.12 2.11 1m5yA1 VAL 157 HG13 -0.05 0.02 -0.15 -0.04 0.97 0.75 1m5yA1 VAL 157 HG23 0.03 0.02 0.01 -0.04 0.95 0.96 1m5yA1 GLU 158 H 0.01 0.05 -0.13 -0.55 8.60 7.99 1m5yA1 GLU 158 HA 0.03 0.07 0.39 -0.75 4.29 4.03 1m5yA1 GLU 158 HB2 0.01 0.04 0.10 -0.04 2.09 2.20 1m5yA1 GLU 158 HB3 0.01 0.06 0.02 -0.04 1.99 2.03 1m5yA1 GLU 158 HG2 -0.00 0.05 0.03 -0.04 2.34 2.38 1m5yA1 GLU 158 HG3 -0.01 0.01 0.03 -0.04 2.34 2.34 1m5yA1 SER 159 H 0.02 0.60 -0.16 -0.55 8.46 8.37 1m5yA1 SER 159 HA 0.02 -0.01 0.31 -0.75 4.49 4.05 1m5yA1 SER 159 HB2 0.01 0.23 0.11 -0.04 3.95 4.26 1m5yA1 SER 159 HB3 0.02 0.09 0.02 -0.04 3.93 4.01 1m5yA1 LEU 160 H 0.06 0.30 -0.42 -0.55 8.37 7.75 1m5yA1 LEU 160 HA 0.01 0.02 0.54 -0.75 4.35 4.17 1m5yA1 LEU 160 HB2 0.03 -0.00 0.13 -0.04 1.64 1.75 1m5yA1 LEU 160 HB3 0.13 0.11 0.23 -0.04 1.64 2.07 1m5yA1 LEU 160 HG -0.11 0.01 -0.27 -0.04 1.64 1.22 1m5yA1 LEU 160 HD13 -0.06 -0.01 0.00 -0.04 0.93 0.83 1m5yA1 LEU 160 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.80 1m5yA1 ALA 161 H 0.15 0.53 0.08 -0.55 8.40 8.61 1m5yA1 ALA 161 HA 0.10 -0.04 0.30 -0.75 4.34 3.96 1m5yA1 ALA 161 HB3 0.18 -0.01 0.12 -0.04 1.41 1.66 1m5yA1 GLN 162 H 0.04 0.14 -1.04 -0.55 8.47 7.06 1m5yA1 GLN 162 HA 0.02 -0.01 0.51 -0.75 4.36 4.13 1m5yA1 GLN 162 HB2 0.02 -0.03 -0.00 -0.04 2.15 2.10 1m5yA1 GLN 162 HB3 0.01 0.21 0.12 -0.04 2.02 2.32 1m5yA1 GLN 162 HG2 0.01 -0.07 -0.04 -0.04 2.40 2.26 1m5yA1 GLN 162 HG3 0.01 -0.00 -0.13 -0.04 2.39 2.22 1m5yA1 GLN 162 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 1m5yA1 GLN 162 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.60 1m5yA1 GLN 163 H 0.00 0.29 0.08 -0.55 8.47 8.29 1m5yA1 GLN 163 HA -0.00 -0.09 0.32 -0.75 4.36 3.83 1m5yA1 GLN 163 HB2 -0.02 0.13 0.12 -0.04 2.15 2.33 1m5yA1 GLN 163 HB3 -0.02 -0.06 0.08 -0.04 2.02 1.98 1m5yA1 GLN 163 HG2 -0.01 -0.08 0.11 -0.04 2.40 2.38 1m5yA1 GLN 163 HG3 -0.00 0.27 0.28 -0.04 2.39 2.90 1m5yA1 GLN 163 HE21 -0.01 -0.06 0.01 -0.04 6.97 6.86 1m5yA1 GLN 163 HE22 -0.01 -0.00 0.00 -0.04 7.69 7.64 1m5yA1 VAL 164 H -0.01 0.05 0.08 -0.55 8.24 7.81 1m5yA1 VAL 164 HA -0.01 0.43 1.10 -0.75 4.13 4.89 1m5yA1 VAL 164 HB -0.01 0.00 0.07 -0.04 2.12 2.15 1m5yA1 VAL 164 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.86 1m5yA1 VAL 164 HG23 -0.01 -0.01 0.06 -0.04 0.95 0.95 1m5yA1 THR 172 HA 0.03 -0.16 0.19 -0.75 4.39 3.70 1m5yA1 THR 172 HB 0.05 0.17 0.00 -0.04 4.32 4.50 1m5yA1 THR 172 HG23 0.02 -0.03 0.05 -0.04 1.22 1.21 1m5yA1 GLU 173 H 0.05 0.03 -0.12 -0.55 8.60 8.01 1m5yA1 GLU 173 HA 0.13 -0.01 0.30 -0.75 4.29 3.96 1m5yA1 GLU 173 HB2 0.10 -0.03 -0.09 -0.04 2.09 2.03 1m5yA1 GLU 173 HB3 0.25 -0.07 -0.05 -0.04 1.99 2.07 1m5yA1 GLU 173 HG2 0.00 0.02 0.05 -0.04 2.34 2.36 1m5yA1 GLU 173 HG3 -0.06 -0.00 0.01 -0.04 2.34 2.25 1m5yA1 LEU 174 H 0.23 0.55 0.37 -0.55 8.37 8.97 1m5yA1 LEU 174 HA 0.17 0.12 0.99 -0.75 4.35 4.88 1m5yA1 LEU 174 HB2 0.03 0.01 0.05 -0.04 1.64 1.69 1m5yA1 LEU 174 HB3 -0.05 -0.03 -0.10 -0.04 1.64 1.41 1m5yA1 LEU 174 HG 0.07 0.24 -0.24 -0.04 1.64 1.66 1m5yA1 LEU 174 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 1m5yA1 LEU 174 HD23 0.02 -0.01 0.06 -0.04 0.89 0.92 1m5yA1 ASN 175 H -0.54 0.62 0.27 -0.55 8.53 8.34 1m5yA1 ASN 175 HA -0.55 0.56 0.95 -0.75 4.76 4.97 1m5yA1 ASN 175 HB2 -3.22 -0.04 -0.14 -0.04 2.88 -0.57 1m5yA1 ASN 175 HB3 -1.30 -0.14 0.13 -0.04 2.79 1.44 1m5yA1 ASN 175 HD21 -0.35 0.02 -0.06 -0.04 7.03 6.60 1m5yA1 ASN 175 HD22 -1.09 0.00 -0.10 -0.04 7.74 6.52 1m5yA1 LEU 176 H -0.23 0.46 0.25 -0.55 8.37 8.31 1m5yA1 LEU 176 HA -0.21 -0.00 1.04 -0.75 4.35 4.42 1m5yA1 LEU 176 HB2 -0.15 0.16 0.07 -0.04 1.64 1.67 1m5yA1 LEU 176 HB3 -0.17 -0.02 -0.20 -0.04 1.64 1.22 1m5yA1 LEU 176 HG -0.09 -0.01 -0.19 -0.04 1.64 1.30 1m5yA1 LEU 176 HD13 -0.12 -0.01 -0.19 -0.04 0.93 0.57 1m5yA1 LEU 176 HD23 -0.10 0.00 -0.14 -0.04 0.89 0.61 1m5yA1 SER 177 H -0.15 0.34 0.36 -0.55 8.46 8.45 1m5yA1 SER 177 HA 0.06 0.12 0.95 -0.75 4.49 4.88 1m5yA1 SER 177 HB2 0.03 -0.09 0.09 -0.04 3.95 3.94 1m5yA1 SER 177 HB3 0.35 0.17 -0.05 -0.04 3.93 4.36 1m5yA1 HIS 178 H 0.22 1.08 0.42 -0.55 8.41 9.59 1m5yA1 HIS 178 HA 0.17 0.30 1.09 -0.75 4.63 5.43 1m5yA1 HIS 178 HB2 0.04 0.01 -0.17 -0.04 3.26 3.11 1m5yA1 HIS 178 HB3 0.08 -0.00 0.01 -0.04 3.20 3.25 1m5yA1 HIS 178 HD2 0.13 -0.06 -0.14 -0.04 6.97 6.85 1m5yA1 HIS 178 HE1 0.53 -0.03 -0.10 -0.04 7.75 8.10 1m5yA1 ILE 179 H 0.10 0.67 0.33 -0.55 8.25 8.81 1m5yA1 ILE 179 HA -0.26 0.10 0.95 -0.75 4.18 4.22 1m5yA1 ILE 179 HB -0.11 0.00 -0.01 -0.04 1.89 1.74 1m5yA1 ILE 179 HG12 -0.25 0.01 -0.00 -0.04 1.49 1.22 1m5yA1 ILE 179 HG13 -0.43 -0.01 -0.49 -0.04 1.21 0.24 1m5yA1 ILE 179 HG23 -0.12 -0.01 -0.31 -0.04 0.93 0.44 1m5yA1 ILE 179 HD13 -0.65 0.03 -0.28 -0.04 0.88 -0.06 1m5yA1 LEU 180 H -0.22 0.00 0.20 -0.55 8.37 7.81 1m5yA1 LEU 180 HA -0.10 0.42 1.15 -0.75 4.35 5.07 1m5yA1 LEU 180 HB2 0.00 0.01 -0.13 -0.04 1.64 1.48 1m5yA1 LEU 180 HB3 -0.08 -0.25 0.08 -0.04 1.64 1.35 1m5yA1 LEU 180 HG -0.06 0.07 -0.77 -0.04 1.64 0.84 1m5yA1 LEU 180 HD13 -0.26 0.05 -0.45 -0.04 0.93 0.23 1m5yA1 LEU 180 HD23 0.04 -0.01 -0.22 -0.04 0.89 0.65 1m5yA1 ILE 181 H -0.02 0.84 0.23 -0.55 8.25 8.75 1m5yA1 ILE 181 HA 0.01 0.23 0.80 -0.75 4.18 4.46 1m5yA1 ILE 181 HB 0.12 -0.11 0.21 -0.04 1.89 2.07 1m5yA1 ILE 181 HG12 -0.00 0.00 -0.20 -0.04 1.49 1.25 1m5yA1 ILE 181 HG13 -0.04 -0.05 -0.11 -0.04 1.21 0.96 1m5yA1 ILE 181 HG23 0.02 0.04 0.01 -0.04 0.93 0.95 1m5yA1 ILE 181 HD13 -0.03 0.04 -0.26 -0.04 0.88 0.59 1m5yA1 PRO 182 HA -0.01 0.23 0.48 -0.51 4.44 4.63 1m5yA1 PRO 182 HB2 0.01 0.01 -0.05 -0.04 2.28 2.21 1m5yA1 PRO 182 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 1m5yA1 PRO 182 HG2 0.02 -0.01 0.02 -0.04 2.03 2.02 1m5yA1 PRO 182 HG3 0.02 0.06 0.04 -0.04 2.03 2.11 1m5yA1 PRO 182 HD2 0.02 0.08 0.22 -0.04 3.68 3.96 1m5yA1 PRO 182 HD3 0.01 0.25 0.18 -0.04 3.65 4.04 1m5yA1 LEU 183 H -0.00 0.52 0.19 -0.55 8.37 8.53 1m5yA1 LEU 183 HA 0.02 0.04 0.56 -0.75 4.35 4.21 1m5yA1 LEU 183 HB2 -0.03 -0.10 -0.23 -0.04 1.64 1.24 1m5yA1 LEU 183 HB3 -0.01 0.13 -0.19 -0.04 1.64 1.52 1m5yA1 LEU 183 HG 0.13 0.06 -0.14 -0.04 1.64 1.65 1m5yA1 LEU 183 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.81 1m5yA1 LEU 183 HD23 0.06 0.02 -0.04 -0.04 0.89 0.89 1m5yA1 PRO 184 HA -0.00 0.07 0.42 -0.51 4.44 4.42 1m5yA1 PRO 184 HB2 0.00 -0.02 -0.15 -0.04 2.28 2.07 1m5yA1 PRO 184 HB3 -0.00 0.07 0.05 -0.04 2.02 2.10 1m5yA1 PRO 184 HG2 0.01 -0.07 -0.03 -0.04 2.03 1.89 1m5yA1 PRO 184 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 1m5yA1 PRO 184 HD2 0.02 0.07 0.17 -0.04 3.68 3.90 1m5yA1 PRO 184 HD3 0.01 0.16 0.05 -0.04 3.65 3.82 1m5yA1 GLU 185 H 0.00 0.08 0.11 -0.55 8.60 8.25 1m5yA1 GLU 185 HA -0.00 0.18 0.40 -0.75 4.29 4.11 1m5yA1 GLU 185 HB2 0.00 0.00 0.06 -0.04 2.09 2.11 1m5yA1 GLU 185 HB3 0.01 0.01 0.14 -0.04 1.99 2.11 1m5yA1 GLU 185 HG2 0.00 0.05 -0.06 -0.04 2.34 2.29 1m5yA1 GLU 185 HG3 0.01 0.02 0.01 -0.04 2.34 2.33 1m5yA1 ASN 186 H 0.00 0.04 -0.29 -0.55 8.53 7.74 1m5yA1 ASN 186 HA 0.00 0.21 0.80 -0.75 4.76 5.02 1m5yA1 ASN 186 HB2 0.00 -0.06 0.15 -0.04 2.88 2.93 1m5yA1 ASN 186 HB3 0.00 0.01 0.07 -0.04 2.79 2.83 1m5yA1 ASN 186 HD21 0.00 -0.03 -0.06 -0.04 7.03 6.90 1m5yA1 ASN 186 HD22 0.00 0.05 0.02 -0.04 7.74 7.77 1m5yA1 PRO 187 HA 0.01 0.05 0.56 -0.51 4.44 4.55 1m5yA1 PRO 187 HB2 0.02 -0.11 0.03 -0.04 2.28 2.19 1m5yA1 PRO 187 HB3 0.01 0.09 0.01 -0.04 2.02 2.09 1m5yA1 PRO 187 HG2 0.01 -0.07 -0.15 -0.04 2.03 1.77 1m5yA1 PRO 187 HG3 0.00 0.10 -0.09 -0.04 2.03 2.00 1m5yA1 PRO 187 HD2 -0.00 0.05 0.08 -0.04 3.68 3.77 1m5yA1 PRO 187 HD3 -0.00 0.62 -0.36 -0.04 3.65 3.86 1m5yA1 THR 188 H 0.02 0.05 0.19 -0.55 8.28 7.99 1m5yA1 THR 188 HA 0.01 0.30 0.80 -0.75 4.39 4.74 1m5yA1 THR 188 HB 0.01 -0.04 0.15 -0.04 4.32 4.40 1m5yA1 THR 188 HG23 0.01 0.06 0.01 -0.04 1.22 1.25 1m5yA1 SER 189 H 0.02 0.22 0.15 -0.55 8.46 8.31 1m5yA1 SER 189 HA 0.03 0.13 0.32 -0.75 4.49 4.21 1m5yA1 SER 189 HB2 0.01 -0.05 0.12 -0.04 3.95 3.99 1m5yA1 SER 189 HB3 0.02 0.06 0.02 -0.04 3.93 3.98 1m5yA1 ASP 190 H 0.01 0.07 -0.19 -0.55 8.40 7.75 1m5yA1 ASP 190 HA 0.01 0.09 0.39 -0.75 4.63 4.37 1m5yA1 ASP 190 HB2 0.01 -0.07 0.08 -0.04 2.71 2.69 1m5yA1 ASP 190 HB3 0.01 0.07 -0.02 -0.04 2.70 2.72 1m5yA1 GLN 191 H 0.02 0.02 -0.15 -0.55 8.47 7.81 1m5yA1 GLN 191 HA 0.02 0.07 0.46 -0.75 4.36 4.15 1m5yA1 GLN 191 HB2 0.03 -0.14 0.25 -0.04 2.15 2.24 1m5yA1 GLN 191 HB3 0.03 0.12 0.05 -0.04 2.02 2.19 1m5yA1 GLN 191 HG2 0.02 0.09 0.08 -0.04 2.40 2.54 1m5yA1 GLN 191 HG3 0.01 -0.07 0.08 -0.04 2.39 2.37 1m5yA1 GLN 191 HE21 0.01 0.05 0.03 -0.04 6.97 7.02 1m5yA1 GLN 191 HE22 0.01 0.05 0.04 -0.04 7.69 7.74 1m5yA1 VAL 192 H 0.05 0.65 -0.12 -0.55 8.24 8.27 1m5yA1 VAL 192 HA 0.17 0.07 0.32 -0.75 4.13 3.93 1m5yA1 VAL 192 HB 0.08 0.04 0.02 -0.04 2.12 2.22 1m5yA1 VAL 192 HG13 0.18 -0.01 -0.06 -0.04 0.97 1.04 1m5yA1 VAL 192 HG23 0.05 0.08 -0.16 -0.04 0.95 0.88 1m5yA1 ASN 193 H 0.04 0.49 -0.28 -0.55 8.53 8.24 1m5yA1 ASN 193 HA 0.00 0.04 0.52 -0.75 4.76 4.57 1m5yA1 ASN 193 HB2 0.01 0.10 0.21 -0.04 2.88 3.15 1m5yA1 ASN 193 HB3 -0.01 -0.05 -0.01 -0.04 2.79 2.68 1m5yA1 ASN 193 HD21 0.01 -0.04 -0.03 -0.04 7.03 6.93 1m5yA1 ASN 193 HD22 0.00 -0.03 -0.04 -0.04 7.74 7.63 1m5yA1 GLU 194 H 0.01 0.61 0.05 -0.55 8.60 8.73 1m5yA1 GLU 194 HA -0.03 -0.02 0.41 -0.75 4.29 3.90 1m5yA1 GLU 194 HB2 0.00 0.12 0.21 -0.04 2.09 2.38 1m5yA1 GLU 194 HB3 0.00 0.08 0.08 -0.04 1.99 2.11 1m5yA1 GLU 194 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 1m5yA1 GLU 194 HG3 -0.01 -0.00 0.02 -0.04 2.34 2.31 1m5yA1 ALA 195 H 0.04 0.62 -0.15 -0.55 8.40 8.36 1m5yA1 ALA 195 HA 0.00 0.02 0.40 -0.75 4.34 4.01 1m5yA1 ALA 195 HB3 0.26 0.04 0.06 -0.04 1.41 1.73 1m5yA1 GLU 196 H -0.13 0.67 -0.06 -0.55 8.60 8.52 1m5yA1 GLU 196 HA -1.55 -0.01 0.36 -0.75 4.29 2.34 1m5yA1 GLU 196 HB2 -0.29 0.04 0.15 -0.04 2.09 1.95 1m5yA1 GLU 196 HB3 -0.17 0.02 0.21 -0.04 1.99 2.02 1m5yA1 GLU 196 HG2 -0.17 -0.03 -0.15 -0.04 2.34 1.95 1m5yA1 GLU 196 HG3 -0.40 -0.04 0.06 -0.04 2.34 1.92 1m5yA1 SER 197 H -0.15 0.84 -0.14 -0.55 8.46 8.46 1m5yA1 SER 197 HA -0.12 -0.03 0.44 -0.75 4.49 4.02 1m5yA1 SER 197 HB2 -0.07 -0.03 0.09 -0.04 3.95 3.90 1m5yA1 SER 197 HB3 -0.08 0.11 0.20 -0.04 3.93 4.12 1m5yA1 GLN 198 H -0.11 0.78 0.04 -0.55 8.47 8.62 1m5yA1 GLN 198 HA -0.11 -0.05 0.38 -0.75 4.36 3.82 1m5yA1 GLN 198 HB2 -0.07 0.01 0.14 -0.04 2.15 2.20 1m5yA1 GLN 198 HB3 -0.08 0.12 0.15 -0.04 2.02 2.16 1m5yA1 GLN 198 HG2 -0.15 -0.02 -0.21 -0.04 2.40 1.99 1m5yA1 GLN 198 HG3 -0.11 -0.07 0.03 -0.04 2.39 2.19 1m5yA1 GLN 198 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 1m5yA1 GLN 198 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 1m5yA1 ALA 199 H -0.21 0.65 -0.24 -0.55 8.40 8.06 1m5yA1 ALA 199 HA -0.11 -0.00 0.35 -0.75 4.34 3.82 1m5yA1 ALA 199 HB3 -0.19 0.02 0.04 -0.04 1.41 1.23 1m5yA1 ARG 200 H -0.19 0.67 -0.00 -0.55 8.46 8.38 1m5yA1 ARG 200 HA -0.07 -0.03 0.38 -0.75 4.34 3.88 1m5yA1 ARG 200 HB2 -0.10 0.13 0.23 -0.04 1.90 2.12 1m5yA1 ARG 200 HB3 -0.06 -0.08 0.02 -0.04 1.80 1.63 1m5yA1 ARG 200 HG2 -0.07 -0.06 0.08 -0.04 1.67 1.58 1m5yA1 ARG 200 HG3 -0.17 0.26 0.15 -0.04 1.67 1.87 1m5yA1 ARG 200 HD2 -0.08 -0.01 -0.02 -0.04 3.22 3.06 1m5yA1 ARG 200 HD3 -0.05 -0.05 0.01 -0.04 3.22 3.09 1m5yA1 ALA 201 H -0.10 0.64 -0.17 -0.55 8.40 8.23 1m5yA1 ALA 201 HA -0.06 -0.05 0.37 -0.75 4.34 3.85 1m5yA1 ALA 201 HB3 -0.09 0.04 0.08 -0.04 1.41 1.39 1m5yA1 ILE 202 H -0.12 0.51 -0.34 -0.55 8.25 7.75 1m5yA1 ILE 202 HA -0.12 -0.02 0.46 -0.75 4.18 3.75 1m5yA1 ILE 202 HB -0.12 0.17 0.10 -0.04 1.89 2.00 1m5yA1 ILE 202 HG12 -0.40 -0.09 -0.05 -0.04 1.49 0.90 1m5yA1 ILE 202 HG13 -0.28 0.24 0.03 -0.04 1.21 1.16 1m5yA1 ILE 202 HG23 -0.15 -0.03 -0.21 -0.04 0.93 0.50 1m5yA1 ILE 202 HD13 -0.36 -0.02 -0.14 -0.04 0.88 0.32 1m5yA1 VAL 203 H -0.03 0.59 -0.00 -0.55 8.24 8.24 1m5yA1 VAL 203 HA 0.07 0.01 0.33 -0.75 4.13 3.79 1m5yA1 VAL 203 HB -0.00 0.10 0.10 -0.04 2.12 2.28 1m5yA1 VAL 203 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.79 1m5yA1 VAL 203 HG23 0.05 0.01 -0.09 -0.04 0.95 0.88 1m5yA1 ASP 204 H -0.02 0.51 -0.38 -0.55 8.40 7.96 1m5yA1 ASP 204 HA -0.00 0.02 0.42 -0.75 4.63 4.31 1m5yA1 ASP 204 HB2 -0.03 0.15 0.13 -0.04 2.71 2.93 1m5yA1 ASP 204 HB3 -0.02 -0.00 0.14 -0.04 2.70 2.77 1m5yA1 GLN 205 H -0.02 0.53 0.04 -0.55 8.47 8.48 1m5yA1 GLN 205 HA 0.00 -0.02 0.31 -0.75 4.36 3.89 1m5yA1 GLN 205 HB2 -0.02 0.11 0.02 -0.04 2.15 2.23 1m5yA1 GLN 205 HB3 -0.00 -0.09 0.02 -0.04 2.02 1.90 1m5yA1 GLN 205 HG2 -0.02 -0.07 0.05 -0.04 2.40 2.32 1m5yA1 GLN 205 HG3 -0.04 0.31 0.19 -0.04 2.39 2.82 1m5yA1 GLN 205 HE21 -0.11 -0.05 -0.11 -0.04 6.97 6.66 1m5yA1 GLN 205 HE22 -0.09 0.18 -0.28 -0.04 7.69 7.46 1m5yA1 ALA 206 H 0.03 0.48 -0.65 -0.55 8.40 7.72 1m5yA1 ALA 206 HA 0.13 0.00 0.32 -0.75 4.34 4.04 1m5yA1 ALA 206 HB3 0.18 0.05 0.02 -0.04 1.41 1.62 1m5yA1 ARG 207 H 0.03 0.58 -0.06 -0.55 8.46 8.46 1m5yA1 ARG 207 HA 0.01 0.09 0.62 -0.75 4.34 4.31 1m5yA1 ARG 207 HB2 0.01 0.11 0.21 -0.04 1.90 2.18 1m5yA1 ARG 207 HB3 0.00 -0.09 0.12 -0.04 1.80 1.79 1m5yA1 ARG 207 HG2 0.00 -0.06 0.08 -0.04 1.67 1.65 1m5yA1 ARG 207 HG3 0.02 0.11 0.10 -0.04 1.67 1.85 1m5yA1 ARG 207 HD2 0.01 0.01 0.01 -0.04 3.22 3.20 1m5yA1 ARG 207 HD3 0.00 -0.06 0.05 -0.04 3.22 3.17 1m5yA1 ASN 208 H 0.01 0.37 -0.23 -0.55 8.53 8.14 1m5yA1 ASN 208 HA 0.01 0.09 0.63 -0.75 4.76 4.73 1m5yA1 ASN 208 HB2 0.01 -0.01 0.05 -0.04 2.88 2.88 1m5yA1 ASN 208 HB3 0.00 -0.05 0.16 -0.04 2.79 2.86 1m5yA1 ASN 208 HD21 -0.00 -0.05 -0.11 -0.04 7.03 6.83 1m5yA1 ASN 208 HD22 -0.00 -0.05 -0.25 -0.04 7.74 7.39 1m5yA1 GLY 209 H 0.02 0.19 -0.94 -0.55 8.43 7.16 1m5yA1 GLY 209 HA2 0.02 0.07 0.27 -0.51 4.01 3.85 1m5yA1 GLY 209 HA3 0.01 -0.00 0.41 -0.51 4.01 3.92 1m5yA1 ALA 210 H 0.03 0.55 -0.11 -0.55 8.40 8.33 1m5yA1 ALA 210 HA 0.02 -0.02 0.33 -0.75 4.34 3.92 1m5yA1 ALA 210 HB3 0.02 -0.03 -0.11 -0.04 1.41 1.25 1m5yA1 ASP 211 H 0.03 0.07 0.12 -0.55 8.40 8.07 1m5yA1 ASP 211 HA 0.06 0.16 0.56 -0.75 4.63 4.66 1m5yA1 ASP 211 HB2 0.03 0.09 0.16 -0.04 2.71 2.95 1m5yA1 ASP 211 HB3 0.02 -0.08 0.18 -0.04 2.70 2.78 1m5yA1 PHE 212 H 0.19 0.30 0.22 -0.55 8.34 8.50 1m5yA1 PHE 212 HA 0.00 0.08 0.30 -0.75 4.62 4.24 1m5yA1 PHE 212 HB2 -0.01 0.16 0.10 -0.04 3.15 3.36 1m5yA1 PHE 212 HB3 -0.01 -0.01 0.04 -0.04 3.06 3.03 1m5yA1 PHE 212 HD2 -0.01 0.06 -0.17 -0.04 7.28 7.11 1m5yA1 PHE 212 HE2 -0.01 0.00 -0.40 -0.04 7.38 6.93 1m5yA1 PHE 212 HZ 0.00 0.05 -0.48 -0.04 7.32 6.86 1m5yA1 GLY 213 H 0.13 0.12 -0.08 -0.55 8.43 8.05 1m5yA1 GLY 213 HA2 0.05 0.31 0.50 -0.51 4.01 4.36 1m5yA1 GLY 213 HA3 0.05 0.08 0.30 -0.51 4.01 3.94 1m5yA1 LYS 214 H 0.01 0.08 -0.45 -0.55 8.42 7.51 1m5yA1 LYS 214 HA -0.02 0.19 0.40 -0.75 4.32 4.14 1m5yA1 LYS 214 HB2 0.01 -0.05 0.00 -0.04 1.87 1.79 1m5yA1 LYS 214 HB3 0.00 0.13 0.05 -0.04 1.79 1.93 1m5yA1 LYS 214 HG2 -0.01 -0.03 -0.24 -0.04 1.46 1.14 1m5yA1 LYS 214 HG3 -0.01 0.04 -0.39 -0.04 1.46 1.06 1m5yA1 LYS 214 HD2 -0.00 -0.01 -0.21 -0.04 1.69 1.43 1m5yA1 LYS 214 HD3 0.00 -0.03 -0.13 -0.04 1.68 1.49 1m5yA1 LYS 214 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 1m5yA1 LYS 214 HE3 0.01 -0.00 -0.09 -0.04 2.99 2.86 1m5yA1 LEU 215 H -0.06 0.46 -0.14 -0.55 8.37 8.09 1m5yA1 LEU 215 HA 0.06 -0.00 0.29 -0.75 4.35 3.94 1m5yA1 LEU 215 HB2 -0.33 0.17 0.06 -0.04 1.64 1.50 1m5yA1 LEU 215 HB3 -0.13 -0.04 -0.09 -0.04 1.64 1.34 1m5yA1 LEU 215 HG -0.03 0.16 -0.10 -0.04 1.64 1.63 1m5yA1 LEU 215 HD13 -0.06 -0.01 -0.22 -0.04 0.93 0.59 1m5yA1 LEU 215 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.75 1m5yA1 ALA 216 H -0.20 0.57 -0.29 -0.55 8.40 7.93 1m5yA1 ALA 216 HA -0.17 -0.09 0.37 -0.75 4.34 3.70 1m5yA1 ALA 216 HB3 -0.11 0.03 -0.12 -0.04 1.41 1.16 1m5yA1 ILE 217 H -0.06 0.49 -0.19 -0.55 8.25 7.94 1m5yA1 ILE 217 HA -0.05 0.01 0.15 -0.75 4.18 3.53 1m5yA1 ILE 217 HB -0.04 0.06 0.10 -0.04 1.89 1.96 1m5yA1 ILE 217 HG12 -0.02 -0.04 0.02 -0.04 1.49 1.41 1m5yA1 ILE 217 HG13 -0.02 0.26 0.19 -0.04 1.21 1.60 1m5yA1 ILE 217 HG23 -0.04 -0.04 -0.04 -0.04 0.93 0.77 1m5yA1 ILE 217 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 1m5yA1 ALA 218 H -0.11 0.34 -0.49 -0.55 8.40 7.59 1m5yA1 ALA 218 HA -0.19 0.07 0.64 -0.75 4.34 4.10 1m5yA1 ALA 218 HB3 -0.32 -0.05 0.03 -0.04 1.41 1.03 1m5yA1 HIS 219 H -0.08 0.47 0.04 -0.55 8.41 8.29 1m5yA1 HIS 219 HA -0.02 0.22 1.07 -0.75 4.63 5.15 1m5yA1 HIS 219 HB2 -0.09 -0.02 -0.09 -0.04 3.26 3.02 1m5yA1 HIS 219 HB3 -0.05 -0.05 -0.00 -0.04 3.20 3.05 1m5yA1 HIS 219 HD2 -0.04 -0.01 -0.06 -0.04 6.97 6.81 1m5yA1 HIS 219 HE1 -0.05 -0.07 -0.08 -0.04 7.75 7.51 1m5yA1 SER 220 H -0.04 0.33 0.24 -0.55 8.46 8.45 1m5yA1 SER 220 HA -0.06 0.02 0.50 -0.75 4.49 4.20 1m5yA1 SER 220 HB2 -0.12 0.01 0.29 -0.04 3.95 4.09 1m5yA1 SER 220 HB3 -0.07 0.11 0.12 -0.04 3.93 4.06 1m5yA1 ALA 221 H -0.05 0.09 0.37 -0.55 8.40 8.26 1m5yA1 ALA 221 HA -0.02 0.24 0.88 -0.75 4.34 4.68 1m5yA1 ALA 221 HB3 -0.01 0.00 0.08 -0.04 1.41 1.45 1m5yA1 ASP 222 H -0.04 -0.10 0.04 -0.55 8.40 7.75 1m5yA1 ASP 222 HA 0.06 0.16 0.43 -0.75 4.63 4.53 1m5yA1 ASP 222 HB2 0.15 -0.02 0.09 -0.04 2.71 2.89 1m5yA1 ASP 222 HB3 0.06 0.03 0.02 -0.04 2.70 2.77 1m5yA1 GLN 223 H 0.09 0.15 0.10 -0.55 8.47 8.26 1m5yA1 GLN 223 HA 0.04 0.17 0.43 -0.75 4.36 4.24 1m5yA1 GLN 223 HB2 0.09 -0.04 0.11 -0.04 2.15 2.27 1m5yA1 GLN 223 HB3 0.07 0.05 -0.07 -0.04 2.02 2.02 1m5yA1 GLN 223 HG2 0.08 0.01 0.00 -0.04 2.40 2.45 1m5yA1 GLN 223 HG3 0.10 0.02 -0.01 -0.04 2.39 2.46 1m5yA1 GLN 223 HE21 0.03 -0.00 -0.03 -0.04 6.97 6.93 1m5yA1 GLN 223 HE22 0.04 0.03 -0.05 -0.04 7.69 7.67 1m5yA1 GLN 224 H 0.07 0.04 -0.20 -0.55 8.47 7.83 1m5yA1 GLN 224 HA 0.04 0.18 0.41 -0.75 4.36 4.24 1m5yA1 GLN 224 HB2 0.09 -0.03 -0.13 -0.04 2.15 2.04 1m5yA1 GLN 224 HB3 0.06 0.02 -0.05 -0.04 2.02 2.02 1m5yA1 GLN 224 HG2 0.09 -0.13 -0.06 -0.04 2.40 2.26 1m5yA1 GLN 224 HG3 0.08 0.18 -0.07 -0.04 2.39 2.55 1m5yA1 GLN 224 HE21 0.04 -0.05 -0.03 -0.04 6.97 6.90 1m5yA1 GLN 224 HE22 0.05 0.25 0.06 -0.04 7.69 8.02 1m5yA1 ALA 225 H 0.01 0.28 -0.76 -0.55 8.40 7.39 1m5yA1 ALA 225 HA -0.02 0.00 0.12 -0.75 4.34 3.68 1m5yA1 ALA 225 HB3 -0.03 0.03 -0.16 -0.04 1.41 1.20 1m5yA1 LEU 226 H -0.01 0.21 -0.20 -0.55 8.37 7.82 1m5yA1 LEU 226 HA -0.02 0.08 0.30 -0.75 4.35 3.95 1m5yA1 LEU 226 HB2 -0.01 0.03 -0.04 -0.04 1.64 1.59 1m5yA1 LEU 226 HB3 -0.01 -0.01 0.07 -0.04 1.64 1.65 1m5yA1 LEU 226 HG -0.03 0.03 -0.03 -0.04 1.64 1.57 1m5yA1 LEU 226 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.78 1m5yA1 LEU 226 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.80 1m5yA1 ASN 227 H 0.01 0.40 -1.08 -0.55 8.53 7.31 1m5yA1 ASN 227 HA 0.01 0.18 0.76 -0.75 4.76 4.96 1m5yA1 ASN 227 HB2 0.02 -0.04 -0.11 -0.04 2.88 2.71 1m5yA1 ASN 227 HB3 0.03 0.02 0.16 -0.04 2.79 2.95 1m5yA1 ASN 227 HD21 0.03 0.00 0.00 -0.04 7.03 7.02 1m5yA1 ASN 227 HD22 0.03 -0.08 0.19 -0.04 7.74 7.83 1m5yA1 GLY 228 H 0.00 0.30 -0.16 -0.55 8.43 8.03 1m5yA1 GLY 228 HA2 0.01 0.15 0.43 -0.51 4.01 4.09 1m5yA1 GLY 228 HA3 0.03 -0.00 0.34 -0.51 4.01 3.87 1m5yA1 GLY 229 H 0.02 0.40 -0.74 -0.55 8.43 7.56 1m5yA1 GLY 229 HA2 0.04 -0.13 -0.12 -0.51 4.01 3.30 1m5yA1 GLY 229 HA3 0.05 0.17 0.44 -0.51 4.01 4.15 1m5yA1 GLN 230 H 0.05 0.49 -0.08 -0.55 8.47 8.38 1m5yA1 GLN 230 HA 0.03 -0.00 0.60 -0.75 4.36 4.23 1m5yA1 GLN 230 HB2 0.03 0.09 0.12 -0.04 2.15 2.35 1m5yA1 GLN 230 HB3 -0.00 -0.08 -0.05 -0.04 2.02 1.85 1m5yA1 GLN 230 HG2 0.01 -0.07 -0.06 -0.04 2.40 2.24 1m5yA1 GLN 230 HG3 0.03 0.07 -0.03 -0.04 2.39 2.42 1m5yA1 GLN 230 HE21 0.01 0.03 -0.04 -0.04 6.97 6.93 1m5yA1 GLN 230 HE22 -0.01 -0.06 -0.05 -0.04 7.69 7.54 1m5yA1 MET 231 H -0.01 0.36 0.40 -0.55 8.47 8.67 1m5yA1 MET 231 HA 0.04 0.13 0.87 -0.75 4.52 4.81 1m5yA1 MET 231 HB2 -0.02 0.14 0.11 -0.04 2.15 2.34 1m5yA1 MET 231 HB3 0.03 -0.05 0.03 -0.04 2.03 1.99 1m5yA1 MET 231 HG2 0.10 -0.08 -0.13 -0.04 2.63 2.47 1m5yA1 MET 231 HG3 0.08 0.06 -0.01 -0.04 2.56 2.65 1m5yA1 MET 231 HE3 -0.01 -0.03 -0.10 -0.04 2.10 1.93 1m5yA1 GLY 232 H -0.09 -0.01 0.18 -0.55 8.43 7.96 1m5yA1 GLY 232 HA2 -0.16 -0.03 0.30 -0.51 4.01 3.61 1m5yA1 GLY 232 HA3 0.00 0.20 0.71 -0.51 4.01 4.41 1m5yA1 TRP 233 H 0.20 0.09 0.16 -0.55 7.97 7.87 1m5yA1 TRP 233 HA 0.00 0.25 0.53 -0.75 4.62 4.65 1m5yA1 TRP 233 HB2 0.00 -0.01 0.06 -0.04 3.23 3.25 1m5yA1 TRP 233 HB3 0.00 -0.03 -0.07 -0.04 3.23 3.09 1m5yA1 TRP 233 HD1 0.01 0.02 0.02 -0.04 7.22 7.22 1m5yA1 TRP 233 HE1 0.00 0.03 -0.06 -0.04 10.20 10.14 1m5yA1 TRP 233 HE3 -0.00 -0.01 -0.41 -0.04 7.59 7.12 1m5yA1 TRP 233 HZ2 -0.00 0.03 -0.10 -0.04 7.44 7.32 1m5yA1 TRP 233 HZ3 -0.01 -0.06 -0.24 -0.04 7.13 6.78 1m5yA1 TRP 233 HH2 -0.01 -0.04 -0.33 -0.04 7.19 6.77 1m5yA1 GLY 234 H 0.26 0.28 0.31 -0.55 8.43 8.73 1m5yA1 GLY 234 HA2 0.12 -0.00 0.47 -0.51 4.01 4.09 1m5yA1 GLY 234 HA3 0.08 0.14 0.27 -0.51 4.01 3.99 1m5yA1 ARG 235 H 0.06 0.12 0.13 -0.55 8.46 8.21 1m5yA1 ARG 235 HA 0.06 0.15 0.50 -0.75 4.34 4.30 1m5yA1 ARG 235 HB2 0.03 -0.08 0.11 -0.04 1.90 1.91 1m5yA1 ARG 235 HB3 0.02 -0.02 0.05 -0.04 1.80 1.81 1m5yA1 ARG 235 HG2 0.03 0.06 0.00 -0.04 1.67 1.72 1m5yA1 ARG 235 HG3 0.03 -0.00 0.06 -0.04 1.67 1.72 1m5yA1 ARG 235 HD2 0.01 0.04 -0.01 -0.04 3.22 3.22 1m5yA1 ARG 235 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1m5yA1 ILE 236 H 0.04 0.32 0.12 -0.55 8.25 8.17 1m5yA1 ILE 236 HA 0.03 0.10 0.31 -0.75 4.18 3.87 1m5yA1 ILE 236 HB 0.02 -0.04 0.04 -0.04 1.89 1.87 1m5yA1 ILE 236 HG12 0.03 -0.02 0.03 -0.04 1.49 1.48 1m5yA1 ILE 236 HG13 0.04 0.12 0.13 -0.04 1.21 1.46 1m5yA1 ILE 236 HG23 0.03 -0.00 -0.07 -0.04 0.93 0.84 1m5yA1 ILE 236 HD13 0.02 0.03 0.04 -0.04 0.88 0.93 1m5yA1 GLN 237 H 0.02 -0.02 -0.40 -0.55 8.47 7.52 1m5yA1 GLN 237 HA 0.00 0.15 0.38 -0.75 4.36 4.13 1m5yA1 GLN 237 HB2 0.00 -0.07 -0.05 -0.04 2.15 1.99 1m5yA1 GLN 237 HB3 -0.01 0.02 -0.10 -0.04 2.02 1.89 1m5yA1 GLN 237 HG2 -0.01 0.06 -0.17 -0.04 2.40 2.24 1m5yA1 GLN 237 HG3 0.00 -0.02 -0.16 -0.04 2.39 2.17 1m5yA1 GLN 237 HE21 -0.02 -0.01 -0.09 -0.04 6.97 6.80 1m5yA1 GLN 237 HE22 -0.02 0.01 -0.11 -0.04 7.69 7.52 1m5yA1 GLU 238 H 0.02 0.13 -0.29 -0.55 8.60 7.91 1m5yA1 GLU 238 HA -0.00 0.06 0.40 -0.75 4.29 3.99 1m5yA1 GLU 238 HB2 0.02 0.08 0.04 -0.04 2.09 2.19 1m5yA1 GLU 238 HB3 0.01 0.01 0.13 -0.04 1.99 2.10 1m5yA1 GLU 238 HG2 0.00 0.01 -0.02 -0.04 2.34 2.29 1m5yA1 GLU 238 HG3 0.01 -0.10 0.00 -0.04 2.34 2.21 1m5yA1 LEU 239 H 0.02 0.25 -0.90 -0.55 8.37 7.19 1m5yA1 LEU 239 HA 0.03 0.18 0.89 -0.75 4.35 4.69 1m5yA1 LEU 239 HB2 0.07 0.17 -0.02 -0.04 1.64 1.82 1m5yA1 LEU 239 HB3 0.17 -0.05 -0.01 -0.04 1.64 1.70 1m5yA1 LEU 239 HG 0.05 0.03 -0.27 -0.04 1.64 1.41 1m5yA1 LEU 239 HD13 0.06 -0.01 -0.14 -0.04 0.93 0.80 1m5yA1 LEU 239 HD23 0.08 0.01 -0.11 -0.04 0.89 0.83 1m5yA1 PRO 240 HA -0.13 0.07 0.44 -0.51 4.44 4.31 1m5yA1 PRO 240 HB2 -0.83 -0.07 -0.00 -0.04 2.28 1.34 1m5yA1 PRO 240 HB3 -0.37 0.01 0.10 -0.04 2.02 1.72 1m5yA1 PRO 240 HG2 -0.37 0.04 0.04 -0.04 2.03 1.70 1m5yA1 PRO 240 HG3 -0.16 0.09 0.10 -0.04 2.03 2.02 1m5yA1 PRO 240 HD2 0.04 0.08 0.15 -0.04 3.68 3.90 1m5yA1 PRO 240 HD3 -0.02 0.24 0.19 -0.04 3.65 4.02 1m5yA1 GLY 241 H -0.12 0.17 0.20 -0.55 8.43 8.13 1m5yA1 GLY 241 HA2 -0.04 0.15 0.41 -0.51 4.01 4.03 1m5yA1 GLY 241 HA3 -0.06 0.08 0.36 -0.51 4.01 3.88 1m5yA1 ILE 242 H -0.23 0.08 -0.25 -0.55 8.25 7.30 1m5yA1 ILE 242 HA -0.03 0.11 0.41 -0.75 4.18 3.92 1m5yA1 ILE 242 HB -0.04 0.06 0.09 -0.04 1.89 1.96 1m5yA1 ILE 242 HG12 -0.56 -0.11 -0.08 -0.04 1.49 0.69 1m5yA1 ILE 242 HG13 -0.74 0.07 -0.35 -0.04 1.21 0.14 1m5yA1 ILE 242 HG23 -0.10 -0.00 0.03 -0.04 0.93 0.81 1m5yA1 ILE 242 HD13 -0.27 0.01 -0.13 -0.04 0.88 0.45 1m5yA1 PHE 243 H -0.04 0.27 -0.67 -0.55 8.34 7.36 1m5yA1 PHE 243 HA -0.02 0.16 0.76 -0.75 4.62 4.77 1m5yA1 PHE 243 HB2 -0.06 0.20 0.00 -0.04 3.15 3.25 1m5yA1 PHE 243 HB3 -0.05 0.00 -0.13 -0.04 3.06 2.85 1m5yA1 PHE 243 HD2 -0.08 0.11 -0.25 -0.04 7.28 7.01 1m5yA1 PHE 243 HE2 -0.20 0.02 -0.13 -0.04 7.38 7.02 1m5yA1 PHE 243 HZ -0.73 -0.02 -0.13 -0.04 7.32 6.40 1m5yA1 ALA 244 H 0.10 0.37 0.01 -0.55 8.40 8.33 1m5yA1 ALA 244 HA 0.06 0.07 0.26 -0.75 4.34 3.97 1m5yA1 ALA 244 HB3 0.02 0.06 0.04 -0.04 1.41 1.49 1m5yA1 GLN 245 H 0.05 0.25 -0.44 -0.55 8.47 7.78 1m5yA1 GLN 245 HA 0.02 0.04 0.34 -0.75 4.36 4.01 1m5yA1 GLN 245 HB2 0.02 0.01 0.04 -0.04 2.15 2.18 1m5yA1 GLN 245 HB3 0.05 0.03 -0.03 -0.04 2.02 2.02 1m5yA1 GLN 245 HG2 0.03 -0.02 -0.05 -0.04 2.40 2.32 1m5yA1 GLN 245 HG3 0.04 0.00 -0.20 -0.04 2.39 2.18 1m5yA1 GLN 245 HE21 0.02 -0.02 -0.07 -0.04 6.97 6.86 1m5yA1 GLN 245 HE22 0.02 -0.00 -0.31 -0.04 7.69 7.36 1m5yA1 ALA 246 H 0.06 0.23 -0.09 -0.55 8.40 8.05 1m5yA1 ALA 246 HA 0.02 0.03 0.47 -0.75 4.34 4.12 1m5yA1 ALA 246 HB3 0.03 0.01 0.07 -0.04 1.41 1.49 1m5yA1 LEU 247 H 0.03 0.57 -0.28 -0.55 8.37 8.15 1m5yA1 LEU 247 HA -0.01 0.02 0.44 -0.75 4.35 4.04 1m5yA1 LEU 247 HB2 0.03 0.07 -0.12 -0.04 1.64 1.58 1m5yA1 LEU 247 HB3 -0.00 0.01 0.07 -0.04 1.64 1.67 1m5yA1 LEU 247 HG -0.03 0.01 -0.15 -0.04 1.64 1.44 1m5yA1 LEU 247 HD13 -0.02 -0.01 -0.18 -0.04 0.93 0.67 1m5yA1 LEU 247 HD23 -0.08 -0.01 -0.15 -0.04 0.89 0.62 1m5yA1 SER 248 H 0.01 0.28 -0.63 -0.55 8.46 7.57 1m5yA1 SER 248 HA 0.01 0.16 0.75 -0.75 4.49 4.65 1m5yA1 SER 248 HB2 0.01 -0.08 0.05 -0.04 3.95 3.89 1m5yA1 SER 248 HB3 0.01 0.07 0.05 -0.04 3.93 4.02 1m5yA1 THR 249 H 0.01 0.21 0.01 -0.55 8.28 7.96 1m5yA1 THR 249 HA 0.00 0.14 0.66 -0.75 4.39 4.44 1m5yA1 THR 249 HB 0.00 0.05 0.06 -0.04 4.32 4.39 1m5yA1 THR 249 HG23 0.00 -0.02 0.03 -0.04 1.22 1.19 1m5yA1 ALA 250 H -0.00 0.06 -0.24 -0.55 8.40 7.67 1m5yA1 ALA 250 HA -0.02 -0.08 0.32 -0.75 4.34 3.81 1m5yA1 ALA 250 HB3 -0.03 0.05 -0.04 -0.04 1.41 1.35 1m5yA1 LYS 251 H -0.02 0.05 0.19 -0.55 8.42 8.08 1m5yA1 LYS 251 HA -0.01 0.15 0.71 -0.75 4.32 4.42 1m5yA1 LYS 251 HB2 -0.01 -0.06 0.10 -0.04 1.87 1.86 1m5yA1 LYS 251 HB3 -0.01 0.03 0.06 -0.04 1.79 1.83 1m5yA1 LYS 251 HG2 -0.00 0.02 0.02 -0.04 1.46 1.46 1m5yA1 LYS 251 HG3 -0.00 0.14 0.03 -0.04 1.46 1.58 1m5yA1 LYS 251 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 1m5yA1 LYS 251 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.66 1m5yA1 LYS 251 HE2 0.00 0.03 0.01 -0.04 2.99 3.00 1m5yA1 LYS 251 HE3 -0.00 -0.05 0.01 -0.04 2.99 2.92 1m5yA1 LYS 252 H -0.00 0.10 0.12 -0.55 8.42 8.08 1m5yA1 LYS 252 HA -0.04 0.05 0.29 -0.75 4.32 3.87 1m5yA1 LYS 252 HB2 0.01 -0.02 0.08 -0.04 1.87 1.90 1m5yA1 LYS 252 HB3 -0.00 -0.04 0.13 -0.04 1.79 1.84 1m5yA1 LYS 252 HG2 -0.03 0.16 -0.22 -0.04 1.46 1.33 1m5yA1 LYS 252 HG3 -0.03 -0.04 -0.14 -0.04 1.46 1.21 1m5yA1 LYS 252 HD2 0.03 -0.13 0.09 -0.04 1.69 1.64 1m5yA1 LYS 252 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 1m5yA1 LYS 252 HE2 -0.01 0.04 0.06 -0.04 2.99 3.04 1m5yA1 LYS 252 HE3 -0.00 0.13 0.24 -0.04 2.99 3.32 1m5yA1 GLY 253 H -0.08 0.63 0.29 -0.55 8.43 8.72 1m5yA1 GLY 253 HA2 -0.08 0.05 0.44 -0.51 4.01 3.92 1m5yA1 GLY 253 HA3 -0.04 0.06 0.74 -0.51 4.01 4.26 1m5yA1 ASP 254 H -0.06 0.37 -0.14 -0.55 8.40 8.02 1m5yA1 ASP 254 HA -0.05 0.08 0.41 -0.75 4.63 4.32 1m5yA1 ASP 254 HB2 -0.06 0.13 0.11 -0.04 2.71 2.85 1m5yA1 ASP 254 HB3 -0.05 -0.03 -0.05 -0.04 2.70 2.53 1m5yA1 ILE 255 H -0.05 0.19 0.16 -0.55 8.25 8.01 1m5yA1 ILE 255 HA -0.13 0.28 1.02 -0.75 4.18 4.59 1m5yA1 ILE 255 HB -0.01 -0.04 0.15 -0.04 1.89 1.95 1m5yA1 ILE 255 HG12 -0.04 0.05 -0.15 -0.04 1.49 1.31 1m5yA1 ILE 255 HG13 0.03 -0.05 -0.20 -0.04 1.21 0.95 1m5yA1 ILE 255 HG23 0.07 -0.01 -0.18 -0.04 0.93 0.77 1m5yA1 ILE 255 HD13 -0.25 0.06 -0.14 -0.04 0.88 0.51 1m5yA1 VAL 256 H -0.07 0.70 0.23 -0.55 8.24 8.54 1m5yA1 VAL 256 HA -0.01 0.05 0.78 -0.75 4.13 4.19 1m5yA1 VAL 256 HB -0.09 -0.08 0.17 -0.04 2.12 2.09 1m5yA1 VAL 256 HG13 -0.01 0.04 -0.11 -0.04 0.97 0.85 1m5yA1 VAL 256 HG23 -0.06 -0.00 -0.16 -0.04 0.95 0.69 1m5yA1 GLY 257 H 0.02 0.11 0.19 -0.55 8.43 8.19 1m5yA1 GLY 257 HA2 0.04 0.04 0.30 -0.51 4.01 3.87 1m5yA1 GLY 257 HA3 0.05 -0.01 0.28 -0.51 4.01 3.82 1m5yA1 PRO 258 HA 0.18 0.43 0.58 -0.51 4.44 5.11 1m5yA1 PRO 258 HB2 0.18 -0.02 0.03 -0.04 2.28 2.43 1m5yA1 PRO 258 HB3 0.05 -0.01 -0.03 -0.04 2.02 1.98 1m5yA1 PRO 258 HG2 0.06 0.00 0.12 -0.04 2.03 2.17 1m5yA1 PRO 258 HG3 -0.04 0.00 0.04 -0.04 2.03 1.99 1m5yA1 PRO 258 HD2 0.04 0.04 0.18 -0.04 3.68 3.90 1m5yA1 PRO 258 HD3 0.03 0.11 0.10 -0.04 3.65 3.85 1m5yA1 ILE 259 H 0.25 0.56 0.46 -0.55 8.25 8.96 1m5yA1 ILE 259 HA 0.19 0.06 0.67 -0.75 4.18 4.36 1m5yA1 ILE 259 HB 0.49 -0.12 0.06 -0.04 1.89 2.27 1m5yA1 ILE 259 HG12 0.15 0.30 0.13 -0.04 1.49 2.02 1m5yA1 ILE 259 HG13 0.26 -0.07 0.01 -0.04 1.21 1.36 1m5yA1 ILE 259 HG23 0.20 0.03 -0.05 -0.04 0.93 1.07 1m5yA1 ILE 259 HD13 0.13 -0.03 -0.09 -0.04 0.88 0.84 1m5yA1 ARG 260 H 0.10 0.14 0.20 -0.55 8.46 8.34 1m5yA1 ARG 260 HA -0.31 0.24 0.86 -0.75 4.34 4.38 1m5yA1 ARG 260 HB2 -0.25 0.01 0.03 -0.04 1.90 1.65 1m5yA1 ARG 260 HB3 -0.04 -0.06 0.17 -0.04 1.80 1.84 1m5yA1 ARG 260 HG2 -0.15 -0.06 -0.05 -0.04 1.67 1.36 1m5yA1 ARG 260 HG3 -0.16 -0.01 -0.30 -0.04 1.67 1.15 1m5yA1 ARG 260 HD2 -0.57 0.18 0.02 -0.04 3.22 2.81 1m5yA1 ARG 260 HD3 -1.37 -0.07 -0.09 -0.04 3.22 1.65 1m5yA1 SER 261 H -0.07 0.84 0.38 -0.55 8.46 9.07 1m5yA1 SER 261 HA -0.01 0.19 0.87 -0.75 4.49 4.78 1m5yA1 SER 261 HB2 -0.00 -0.03 0.13 -0.04 3.95 4.01 1m5yA1 SER 261 HB3 0.27 0.09 -0.09 -0.04 3.93 4.15 1m5yA1 GLY 262 H -0.00 0.13 0.16 -0.55 8.43 8.17 1m5yA1 GLY 262 HA2 -0.03 0.17 0.44 -0.51 4.01 4.08 1m5yA1 GLY 262 HA3 -0.01 0.01 0.36 -0.51 4.01 3.86 1m5yA1 VAL 263 H 0.07 -0.07 -0.33 -0.55 8.24 7.36 1m5yA1 VAL 263 HA 0.01 0.28 0.67 -0.75 4.13 4.34 1m5yA1 VAL 263 HB 0.13 -0.01 -0.13 -0.04 2.12 2.08 1m5yA1 VAL 263 HG13 0.06 -0.01 -0.06 -0.04 0.97 0.92 1m5yA1 VAL 263 HG23 0.08 -0.02 -0.02 -0.04 0.95 0.95 1m5yA1 GLY 264 H -0.07 0.20 -0.28 -0.55 8.43 7.73 1m5yA1 GLY 264 HA2 -0.16 0.04 0.16 -0.51 4.01 3.53 1m5yA1 GLY 264 HA3 -0.08 0.27 0.81 -0.51 4.01 4.50 1m5yA1 PHE 265 H 0.09 0.72 0.24 -0.55 8.34 8.83 1m5yA1 PHE 265 HA 0.01 0.29 1.00 -0.75 4.62 5.17 1m5yA1 PHE 265 HB2 -0.04 -0.01 0.09 -0.04 3.15 3.16 1m5yA1 PHE 265 HB3 0.01 0.02 -0.11 -0.04 3.06 2.93 1m5yA1 PHE 265 HD2 0.01 0.07 -0.24 -0.04 7.28 7.09 1m5yA1 PHE 265 HE2 0.02 0.02 -0.03 -0.04 7.38 7.35 1m5yA1 PHE 265 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26 1m5yA1 HIS 266 H 0.30 0.85 0.36 -0.55 8.41 9.37 1m5yA1 HIS 266 HA 0.26 0.24 1.01 -0.75 4.63 5.39 1m5yA1 HIS 266 HB2 0.36 -0.02 0.05 -0.04 3.26 3.61 1m5yA1 HIS 266 HB3 0.34 -0.01 -0.04 -0.04 3.20 3.45 1m5yA1 HIS 266 HD2 0.16 0.16 -0.14 -0.04 6.97 7.11 1m5yA1 HIS 266 HE1 0.20 -0.02 -0.18 -0.04 7.75 7.70 1m5yA1 ILE 267 H 0.28 0.48 0.34 -0.55 8.25 8.80 1m5yA1 ILE 267 HA 0.13 0.37 0.84 -0.75 4.18 4.77 1m5yA1 ILE 267 HB 0.18 -0.09 -0.02 -0.04 1.89 1.93 1m5yA1 ILE 267 HG12 0.10 0.05 -0.27 -0.04 1.49 1.33 1m5yA1 ILE 267 HG13 0.11 -0.06 -0.59 -0.04 1.21 0.63 1m5yA1 ILE 267 HG23 0.20 0.03 -0.18 -0.04 0.93 0.93 1m5yA1 ILE 267 HD13 -0.01 -0.03 -0.17 -0.04 0.88 0.63 1m5yA1 LEU 268 H 0.02 0.37 0.22 -0.55 8.37 8.43 1m5yA1 LEU 268 HA 0.09 0.35 1.13 -0.75 4.35 5.17 1m5yA1 LEU 268 HB2 -0.18 -0.07 -0.01 -0.04 1.64 1.34 1m5yA1 LEU 268 HB3 -0.16 0.08 -0.04 -0.04 1.64 1.48 1m5yA1 LEU 268 HG -0.33 -0.09 -0.37 -0.04 1.64 0.81 1m5yA1 LEU 268 HD13 -0.81 -0.00 -0.13 -0.04 0.93 -0.05 1m5yA1 LEU 268 HD23 -0.23 0.03 -0.12 -0.04 0.89 0.54 1m5yA1 LYS 269 H -0.37 0.54 0.28 -0.55 8.42 8.32 1m5yA1 LYS 269 HA -0.43 0.34 1.03 -0.75 4.32 4.51 1m5yA1 LYS 269 HB2 -2.26 -0.02 -0.02 -0.04 1.87 -0.48 1m5yA1 LYS 269 HB3 -0.87 -0.16 0.12 -0.04 1.79 0.83 1m5yA1 LYS 269 HG2 -0.32 0.05 -0.35 -0.04 1.46 0.80 1m5yA1 LYS 269 HG3 -0.39 0.14 -0.09 -0.04 1.46 1.08 1m5yA1 LYS 269 HD2 -0.39 -0.10 -0.01 -0.04 1.69 1.14 1m5yA1 LYS 269 HD3 -0.24 -0.09 -0.06 -0.04 1.68 1.25 1m5yA1 LYS 269 HE2 -0.10 0.07 0.00 -0.04 2.99 2.92 1m5yA1 LYS 269 HE3 -0.07 0.13 0.02 -0.04 2.99 3.03 1m5yA1 VAL 270 H -0.20 0.81 0.10 -0.55 8.24 8.41 1m5yA1 VAL 270 HA -0.17 0.09 0.61 -0.75 4.13 3.90 1m5yA1 VAL 270 HB -0.10 -0.17 0.19 -0.04 2.12 2.01 1m5yA1 VAL 270 HG13 -0.08 0.02 -0.27 -0.04 0.97 0.59 1m5yA1 VAL 270 HG23 -0.10 0.03 -0.15 -0.04 0.95 0.69 1m5yA1 ASN 271 H -0.22 0.34 0.42 -0.55 8.53 8.52 1m5yA1 ASN 271 HA -0.15 0.02 0.41 -0.75 4.76 4.29 1m5yA1 ASN 271 HB2 -0.32 0.13 0.02 -0.04 2.88 2.66 1m5yA1 ASN 271 HB3 -0.20 -0.03 -0.04 -0.04 2.79 2.48 1m5yA1 ASN 271 HD21 -0.10 -0.00 -0.15 -0.04 7.03 6.74 1m5yA1 ASN 271 HD22 -0.21 -0.05 -0.24 -0.04 7.74 7.20 1m5yA1 ASP 272 H -0.37 0.32 0.24 -0.55 8.40 8.05 1m5yA1 ASP 272 HA -0.02 0.20 0.81 -0.75 4.63 4.87 1m5yA1 ASP 272 HB2 -0.07 0.00 -0.10 -0.04 2.71 2.51 1m5yA1 ASP 272 HB3 -0.27 -0.06 -0.06 -0.04 2.70 2.27 1m5yA1 LEU 273 H 0.16 0.24 0.10 -0.55 8.37 8.32 1m5yA1 LEU 273 HA 0.24 0.16 0.90 -0.75 4.35 4.89 1m5yA1 LEU 273 HB2 0.03 0.07 -0.14 -0.04 1.64 1.55 1m5yA1 LEU 273 HB3 0.06 -0.11 0.06 -0.04 1.64 1.60 1m5yA1 LEU 273 HG 0.06 -0.09 -0.14 -0.04 1.64 1.44 1m5yA1 LEU 273 HD13 0.10 0.04 -0.08 -0.04 0.93 0.94 1m5yA1 LEU 273 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 1m5yA1 ARG 274 H 0.46 0.38 0.08 -0.55 8.46 8.83 1m5yA1 ARG 274 HA 0.07 0.21 1.02 -0.75 4.34 4.89 1m5yA1 ARG 274 HB2 -0.13 -0.08 0.13 -0.04 1.90 1.78 1m5yA1 ARG 274 HB3 -0.09 -0.05 -0.13 -0.04 1.80 1.48 1m5yA1 ARG 274 HG2 -0.17 -0.01 -0.13 -0.04 1.67 1.31 1m5yA1 ARG 274 HG3 -0.20 0.27 -0.18 -0.04 1.67 1.52 1m5yA1 ARG 274 HD2 -0.55 -0.01 -0.03 -0.04 3.22 2.59 1m5yA1 ARG 274 HD3 -1.57 -0.03 -0.09 -0.04 3.22 1.49 1m5yA1 GLY 275 H -0.04 0.07 0.13 -0.55 8.43 8.05 1m5yA1 GLY 275 HA2 0.00 0.14 0.50 -0.51 4.01 4.14 1m5yA1 GLY 275 HA3 -0.02 0.02 0.30 -0.51 4.01 3.80 1m5yA1 GLU 276 H -0.01 0.18 0.16 -0.55 8.60 8.39 1m5yA1 GLU 276 HA -0.02 0.01 0.66 -0.75 4.29 4.19 1m5yA1 GLU 276 HB2 0.00 0.18 0.15 -0.04 2.09 2.39 1m5yA1 GLU 276 HB3 -0.01 -0.04 0.18 -0.04 1.99 2.08 1m5yA1 GLU 276 HG2 -0.01 0.08 -0.17 -0.04 2.34 2.20 1m5yA1 GLU 276 HG3 0.00 -0.05 0.02 -0.04 2.34 2.26 1m5yA1 SER 277 H -0.05 0.12 0.15 -0.55 8.46 8.14 1m5yA1 SER 277 HA -0.04 -0.06 0.35 -0.75 4.49 3.98 1m5yA1 SER 277 HB2 -0.04 -0.03 0.14 -0.04 3.95 3.98 1m5yA1 SER 277 HB3 -0.04 0.09 0.03 -0.04 3.93 3.97 1m5yA1 LYS 278 H -0.03 0.00 0.19 -0.55 8.42 8.03 1m5yA1 LYS 278 HA -0.02 0.01 0.35 -0.75 4.32 3.91 1m5yA1 LYS 278 HB2 -0.02 -0.01 0.16 -0.04 1.87 1.96 1m5yA1 LYS 278 HB3 -0.02 0.02 0.05 -0.04 1.79 1.81 1m5yA1 LYS 278 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.37 1m5yA1 LYS 278 HG3 -0.01 -0.05 -0.08 -0.04 1.46 1.28 1m5yA1 LYS 278 HD2 -0.01 0.02 0.04 -0.04 1.69 1.71 1m5yA1 LYS 278 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1m5yA1 LYS 278 HE2 -0.01 0.11 0.11 -0.04 2.99 3.15 1m5yA1 LYS 278 HE3 -0.01 0.04 0.03 -0.04 2.99 3.01 1m5yA1 ASN 279 H -0.01 0.01 0.10 -0.55 8.53 8.09 1m5yA1 ASN 279 HA -0.01 0.16 0.47 -0.75 4.76 4.62 1m5yA1 ASN 279 HB2 -0.01 -0.01 0.12 -0.04 2.88 2.94 1m5yA1 ASN 279 HB3 -0.01 -0.13 0.23 -0.04 2.79 2.83 1m5yA1 ASN 279 HD21 -0.01 0.01 0.00 -0.04 7.03 6.99 1m5yA1 ASN 279 HD22 -0.01 0.01 0.04 -0.04 7.74 7.74 1m5yA1 ILE 280 H -0.01 0.19 0.07 -0.55 8.25 7.95 1m5yA1 ILE 280 HA -0.01 0.16 0.75 -0.75 4.18 4.33 1m5yA1 ILE 280 HB -0.01 -0.04 0.15 -0.04 1.89 1.95 1m5yA1 ILE 280 HG12 -0.01 -0.02 -0.46 -0.04 1.49 0.95 1m5yA1 ILE 280 HG13 -0.01 -0.03 -0.05 -0.04 1.21 1.08 1m5yA1 ILE 280 HG23 -0.01 -0.03 -0.10 -0.04 0.93 0.76 1m5yA1 ILE 280 HD13 -0.01 0.05 0.06 -0.04 0.88 0.94 1m5yA1 SER 281 H -0.00 0.17 -0.02 -0.55 8.46 8.06 1m5yA1 SER 281 HA -0.00 0.38 0.79 -0.75 4.49 4.90 1m5yA1 SER 281 HB2 0.00 0.01 0.10 -0.04 3.95 4.02 1m5yA1 SER 281 HB3 -0.00 -0.02 0.00 -0.04 3.93 3.87 1m5yA1 VAL 282 H -0.00 0.40 -0.12 -0.55 8.24 7.97 1m5yA1 VAL 282 HA 0.02 0.04 0.52 -0.75 4.13 3.95 1m5yA1 VAL 282 HB 0.00 -0.01 0.16 -0.04 2.12 2.23 1m5yA1 VAL 282 HG13 0.03 -0.01 -0.20 -0.04 0.97 0.74 1m5yA1 VAL 282 HG23 0.00 -0.00 -0.02 -0.04 0.95 0.89 1m5yA1 THR 283 H 0.04 0.15 0.25 -0.55 8.28 8.17 1m5yA1 THR 283 HA 0.05 0.19 1.13 -0.75 4.39 5.01 1m5yA1 THR 283 HB 0.04 0.00 0.05 -0.04 4.32 4.38 1m5yA1 THR 283 HG23 0.05 -0.02 0.14 -0.04 1.22 1.35 1m5yA1 GLU 284 H 0.13 0.48 0.32 -0.55 8.60 8.99 1m5yA1 GLU 284 HA 0.19 0.15 1.01 -0.75 4.29 4.89 1m5yA1 GLU 284 HB2 0.31 -0.05 -0.06 -0.04 2.09 2.26 1m5yA1 GLU 284 HB3 0.40 0.03 -0.06 -0.04 1.99 2.33 1m5yA1 GLU 284 HG2 0.12 -0.04 -0.34 -0.04 2.34 2.03 1m5yA1 GLU 284 HG3 0.07 0.02 -0.25 -0.04 2.34 2.13 1m5yA1 VAL 285 H 0.26 0.78 0.44 -0.55 8.24 9.17 1m5yA1 VAL 285 HA 0.17 0.23 1.16 -0.75 4.13 4.93 1m5yA1 VAL 285 HB -0.04 0.04 -0.00 -0.04 2.12 2.08 1m5yA1 VAL 285 HG13 0.08 0.00 -0.15 -0.04 0.97 0.86 1m5yA1 VAL 285 HG23 0.08 -0.01 -0.08 -0.04 0.95 0.90 1m5yA1 HIS 286 H -0.37 0.70 0.28 -0.55 8.41 8.47 1m5yA1 HIS 286 HA -0.69 0.32 0.85 -0.75 4.63 4.36 1m5yA1 HIS 286 HB2 -2.82 0.00 -0.06 -0.04 3.26 0.34 1m5yA1 HIS 286 HB3 -0.80 -0.18 0.21 -0.04 3.20 2.38 1m5yA1 HIS 286 HD2 -1.41 -0.02 -0.39 -0.04 6.97 5.11 1m5yA1 HIS 286 HE1 -0.13 0.01 -0.07 -0.04 7.75 7.52 1m5yA1 ALA 287 H -0.42 0.36 0.19 -0.55 8.40 7.98 1m5yA1 ALA 287 HA -0.28 0.14 1.17 -0.75 4.34 4.62 1m5yA1 ALA 287 HB3 -0.21 0.02 -0.05 -0.04 1.41 1.13 1m5yA1 ARG 288 H -0.17 0.58 0.40 -0.55 8.46 8.72 1m5yA1 ARG 288 HA 0.06 0.48 0.99 -0.75 4.34 5.11 1m5yA1 ARG 288 HB2 -0.33 -0.06 -0.01 -0.04 1.90 1.45 1m5yA1 ARG 288 HB3 0.19 0.04 -0.07 -0.04 1.80 1.92 1m5yA1 ARG 288 HG2 -0.08 -0.01 -0.31 -0.04 1.67 1.22 1m5yA1 ARG 288 HG3 -0.20 -0.06 -0.30 -0.04 1.67 1.07 1m5yA1 ARG 288 HD2 0.05 0.12 -0.19 -0.04 3.22 3.15 1m5yA1 ARG 288 HD3 -0.05 -0.02 -0.13 -0.04 3.22 2.98 1m5yA1 HIS 289 H 0.39 0.47 0.32 -0.55 8.41 9.05 1m5yA1 HIS 289 HA 0.33 0.44 0.77 -0.75 4.63 5.41 1m5yA1 HIS 289 HB2 0.10 0.01 -0.06 -0.04 3.26 3.27 1m5yA1 HIS 289 HB3 0.13 0.01 -0.36 -0.04 3.20 2.93 1m5yA1 HIS 289 HD2 0.10 0.13 -0.01 -0.04 6.97 7.15 1m5yA1 HIS 289 HE1 0.12 -0.00 -0.16 -0.04 7.75 7.67 1m5yA1 ILE 290 H 0.11 0.31 0.23 -0.55 8.25 8.34 1m5yA1 ILE 290 HA -0.21 0.10 0.90 -0.75 4.18 4.23 1m5yA1 ILE 290 HB -0.12 -0.08 0.13 -0.04 1.89 1.78 1m5yA1 ILE 290 HG12 -0.35 -0.01 -0.16 -0.04 1.49 0.93 1m5yA1 ILE 290 HG13 -0.75 -0.05 -0.33 -0.04 1.21 0.03 1m5yA1 ILE 290 HG23 -0.01 0.02 -0.17 -0.04 0.93 0.72 1m5yA1 ILE 290 HD13 -0.65 0.04 -0.14 -0.04 0.88 0.10 1m5yA1 LEU 291 H -0.18 0.05 0.14 -0.55 8.37 7.83 1m5yA1 LEU 291 HA 0.20 0.27 0.89 -0.75 4.35 4.96 1m5yA1 LEU 291 HB2 0.17 0.03 -0.10 -0.04 1.64 1.70 1m5yA1 LEU 291 HB3 0.04 -0.20 0.05 -0.04 1.64 1.48 1m5yA1 LEU 291 HG 0.13 -0.06 -0.22 -0.04 1.64 1.45 1m5yA1 LEU 291 HD13 0.21 0.06 -0.27 -0.04 0.93 0.89 1m5yA1 LEU 291 HD23 0.21 0.04 -0.22 -0.04 0.89 0.88 1m5yA1 LEU 292 H 0.14 1.02 0.30 -0.55 8.37 9.28 1m5yA1 LEU 292 HA 0.07 0.23 0.88 -0.75 4.35 4.77 1m5yA1 LEU 292 HB2 0.09 0.03 0.07 -0.04 1.64 1.79 1m5yA1 LEU 292 HB3 0.03 -0.06 0.19 -0.04 1.64 1.77 1m5yA1 LEU 292 HG 0.01 -0.03 -0.27 -0.04 1.64 1.31 1m5yA1 LEU 292 HD13 -0.13 -0.02 -0.06 -0.04 0.93 0.68 1m5yA1 LEU 292 HD23 0.01 0.04 0.04 -0.04 0.89 0.95 1m5yA1 LYS 293 H 0.11 0.15 0.00 -0.55 8.42 8.13 1m5yA1 LYS 293 HA 0.17 -0.14 0.69 -0.75 4.32 4.29 1m5yA1 LYS 293 HB2 0.11 0.08 0.17 -0.04 1.87 2.19 1m5yA1 LYS 293 HB3 0.13 0.08 0.26 -0.04 1.79 2.23 1m5yA1 LYS 293 HG2 0.08 -0.10 0.21 -0.04 1.46 1.61 1m5yA1 LYS 293 HG3 0.08 0.05 0.07 -0.04 1.46 1.61 1m5yA1 LYS 293 HD2 0.11 -0.05 0.10 -0.04 1.69 1.81 1m5yA1 LYS 293 HD3 0.08 -0.01 0.12 -0.04 1.68 1.82 1m5yA1 LYS 293 HE2 0.09 -0.03 0.08 -0.04 2.99 3.08 1m5yA1 LYS 293 HE3 0.14 0.06 0.11 -0.04 2.99 3.26 1m5yA1 PRO 294 HA 0.05 0.06 0.45 -0.51 4.44 4.48 1m5yA1 PRO 294 HB2 0.09 0.06 0.03 -0.04 2.28 2.43 1m5yA1 PRO 294 HB3 0.10 -0.04 -0.06 -0.04 2.02 1.98 1m5yA1 PRO 294 HG2 0.17 0.05 -0.04 -0.04 2.03 2.17 1m5yA1 PRO 294 HG3 0.34 -0.05 0.02 -0.04 2.03 2.30 1m5yA1 PRO 294 HD2 0.23 0.03 0.28 -0.04 3.68 4.17 1m5yA1 PRO 294 HD3 0.52 0.12 0.29 -0.04 3.65 4.54 1m5yA1 SER 295 H 0.03 0.71 0.32 -0.55 8.46 8.98 1m5yA1 SER 295 HA 0.04 0.12 0.46 -0.75 4.49 4.35 1m5yA1 SER 295 HB2 0.02 0.00 0.20 -0.04 3.95 4.13 1m5yA1 SER 295 HB3 0.04 0.27 -0.15 -0.04 3.93 4.05 1m5yA1 PRO 296 HA 0.01 0.07 0.39 -0.51 4.44 4.40 1m5yA1 PRO 296 HB2 0.01 0.01 0.03 -0.04 2.28 2.29 1m5yA1 PRO 296 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1m5yA1 PRO 296 HG2 0.01 0.05 0.08 -0.04 2.03 2.14 1m5yA1 PRO 296 HG3 0.01 0.04 0.07 -0.04 2.03 2.12 1m5yA1 PRO 296 HD2 0.02 0.11 0.20 -0.04 3.68 3.96 1m5yA1 PRO 296 HD3 0.02 0.16 0.20 -0.04 3.65 3.99 1m5yA1 ILE 297 H 0.01 0.01 -0.40 -0.55 8.25 7.31 1m5yA1 ILE 297 HA -0.01 0.15 0.62 -0.75 4.18 4.19 1m5yA1 ILE 297 HB -0.00 -0.05 0.07 -0.04 1.89 1.87 1m5yA1 ILE 297 HG12 -0.00 0.03 -0.05 -0.04 1.49 1.43 1m5yA1 ILE 297 HG13 0.00 -0.07 -0.03 -0.04 1.21 1.08 1m5yA1 ILE 297 HG23 -0.01 0.00 -0.13 -0.04 0.93 0.75 1m5yA1 ILE 297 HD13 0.00 0.01 -0.01 -0.04 0.88 0.85 1m5yA1 MET 298 H -0.01 0.04 -0.00 -0.55 8.47 7.96 1m5yA1 MET 298 HA -0.04 0.11 0.85 -0.75 4.52 4.69 1m5yA1 MET 298 HB2 -0.07 -0.02 -0.04 -0.04 2.15 1.98 1m5yA1 MET 298 HB3 -0.04 0.03 0.00 -0.04 2.03 1.98 1m5yA1 MET 298 HG2 -0.00 -0.04 0.09 -0.04 2.63 2.63 1m5yA1 MET 298 HG3 -0.01 -0.13 0.11 -0.04 2.56 2.49 1m5yA1 MET 298 HE3 0.00 0.01 -0.03 -0.04 2.10 2.04 1m5yA1 THR 299 H -0.06 0.10 0.16 -0.55 8.28 7.94 1m5yA1 THR 299 HA -0.01 0.28 0.57 -0.75 4.39 4.47 1m5yA1 THR 299 HB -0.03 -0.05 0.21 -0.04 4.32 4.41 1m5yA1 THR 299 HG23 -0.03 0.08 0.03 -0.04 1.22 1.26 1m5yA1 ASP 300 H -0.01 0.23 0.18 -0.55 8.40 8.25 1m5yA1 ASP 300 HA -0.16 0.17 0.51 -0.75 4.63 4.39 1m5yA1 ASP 300 HB2 0.05 -0.01 0.15 -0.04 2.71 2.85 1m5yA1 ASP 300 HB3 0.16 0.05 0.01 -0.04 2.70 2.88 1m5yA1 GLU 301 H -0.13 0.13 -0.01 -0.55 8.60 8.04 1m5yA1 GLU 301 HA -0.30 0.13 0.46 -0.75 4.29 3.83 1m5yA1 GLU 301 HB2 -0.10 -0.03 0.09 -0.04 2.09 2.02 1m5yA1 GLU 301 HB3 -0.12 0.07 -0.01 -0.04 1.99 1.89 1m5yA1 GLU 301 HG2 -0.07 -0.02 0.04 -0.04 2.34 2.26 1m5yA1 GLU 301 HG3 -0.06 0.06 0.04 -0.04 2.34 2.33 1m5yA1 GLN 302 H -0.19 0.01 -0.61 -0.55 8.47 7.14 1m5yA1 GLN 302 HA -0.16 0.14 0.58 -0.75 4.36 4.16 1m5yA1 GLN 302 HB2 -0.12 -0.03 0.13 -0.04 2.15 2.10 1m5yA1 GLN 302 HB3 -0.11 0.09 0.00 -0.04 2.02 1.96 1m5yA1 GLN 302 HG2 -0.09 0.07 0.01 -0.04 2.40 2.35 1m5yA1 GLN 302 HG3 -0.09 -0.09 -0.01 -0.04 2.39 2.16 1m5yA1 GLN 302 HE21 -0.04 0.11 0.06 -0.04 6.97 7.06 1m5yA1 GLN 302 HE22 -0.05 -0.01 0.02 -0.04 7.69 7.61 1m5yA1 ALA 303 H -0.30 0.59 -0.02 -0.55 8.40 8.12 1m5yA1 ALA 303 HA -0.21 0.08 0.42 -0.75 4.34 3.88 1m5yA1 ALA 303 HB3 -0.24 0.05 0.07 -0.04 1.41 1.25 1m5yA1 ARG 304 H -0.64 0.17 -0.58 -0.55 8.46 6.86 1m5yA1 ARG 304 HA -0.67 0.11 0.62 -0.75 4.34 3.65 1m5yA1 ARG 304 HB2 -1.66 0.15 0.09 -0.04 1.90 0.43 1m5yA1 ARG 304 HB3 -0.58 -0.05 0.15 -0.04 1.80 1.28 1m5yA1 ARG 304 HG2 -0.29 -0.05 -0.15 -0.04 1.67 1.15 1m5yA1 ARG 304 HG3 -0.64 -0.01 -0.02 -0.04 1.67 0.96 1m5yA1 ARG 304 HD2 -0.01 0.04 -0.02 -0.04 3.22 3.19 1m5yA1 ARG 304 HD3 -0.40 -0.02 -0.03 -0.04 3.22 2.73 1m5yA1 VAL 305 H -0.31 0.46 0.01 -0.55 8.24 7.85 1m5yA1 VAL 305 HA -0.15 -0.00 0.35 -0.75 4.13 3.58 1m5yA1 VAL 305 HB -0.16 0.06 0.13 -0.04 2.12 2.11 1m5yA1 VAL 305 HG13 -0.10 -0.01 -0.05 -0.04 0.97 0.78 1m5yA1 VAL 305 HG23 -0.15 0.05 0.14 -0.04 0.95 0.95 1m5yA1 LYS 306 H -0.21 0.39 -0.47 -0.55 8.42 7.57 1m5yA1 LYS 306 HA -0.17 0.01 0.33 -0.75 4.32 3.74 1m5yA1 LYS 306 HB2 -0.18 0.13 0.09 -0.04 1.87 1.86 1m5yA1 LYS 306 HB3 -0.20 0.05 -0.02 -0.04 1.79 1.57 1m5yA1 LYS 306 HG2 -0.26 0.03 -0.06 -0.04 1.46 1.13 1m5yA1 LYS 306 HG3 -0.35 -0.03 -0.19 -0.04 1.46 0.85 1m5yA1 LYS 306 HD2 -0.22 -0.05 0.04 -0.04 1.69 1.42 1m5yA1 LYS 306 HD3 -0.19 -0.00 -0.01 -0.04 1.68 1.44 1m5yA1 LYS 306 HE2 -0.68 -0.02 -0.03 -0.04 2.99 2.21 1m5yA1 LYS 306 HE3 -0.27 -0.01 -0.02 -0.04 2.99 2.64 1m5yA1 LEU 307 H -0.17 0.33 -0.42 -0.55 8.37 7.56 1m5yA1 LEU 307 HA -0.10 0.01 0.32 -0.75 4.35 3.83 1m5yA1 LEU 307 HB2 -0.06 0.20 0.20 -0.04 1.64 1.93 1m5yA1 LEU 307 HB3 0.02 -0.07 -0.11 -0.04 1.64 1.44 1m5yA1 LEU 307 HG -0.05 0.33 0.09 -0.04 1.64 1.98 1m5yA1 LEU 307 HD13 0.20 -0.05 -0.21 -0.04 0.93 0.84 1m5yA1 LEU 307 HD23 0.02 -0.02 -0.13 -0.04 0.89 0.72 1m5yA1 GLU 308 H -0.08 0.44 -0.02 -0.55 8.60 8.39 1m5yA1 GLU 308 HA -0.02 -0.01 0.32 -0.75 4.29 3.83 1m5yA1 GLU 308 HB2 -0.07 0.15 0.08 -0.04 2.09 2.21 1m5yA1 GLU 308 HB3 -0.04 -0.03 0.06 -0.04 1.99 1.94 1m5yA1 GLU 308 HG2 -0.03 -0.01 0.05 -0.04 2.34 2.31 1m5yA1 GLU 308 HG3 -0.09 0.16 -0.03 -0.04 2.34 2.34 1m5yA1 GLN 309 H -0.08 0.42 -0.66 -0.55 8.47 7.60 1m5yA1 GLN 309 HA -0.04 0.02 0.62 -0.75 4.36 4.20 1m5yA1 GLN 309 HB2 -0.09 0.17 0.14 -0.04 2.15 2.33 1m5yA1 GLN 309 HB3 -0.08 0.01 -0.01 -0.04 2.02 1.89 1m5yA1 GLN 309 HG2 -0.05 -0.03 -0.01 -0.04 2.40 2.27 1m5yA1 GLN 309 HG3 -0.06 -0.01 -0.01 -0.04 2.39 2.28 1m5yA1 GLN 309 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.90 1m5yA1 GLN 309 HE22 -0.03 0.00 -0.00 -0.04 7.69 7.62 1m5yA1 ILE 310 H -0.11 0.65 0.22 -0.55 8.25 8.46 1m5yA1 ILE 310 HA -0.01 -0.02 0.32 -0.75 4.18 3.72 1m5yA1 ILE 310 HB -0.10 0.00 0.07 -0.04 1.89 1.82 1m5yA1 ILE 310 HG12 -0.30 0.51 0.08 -0.04 1.49 1.74 1m5yA1 ILE 310 HG13 -0.68 -0.05 -0.07 -0.04 1.21 0.37 1m5yA1 ILE 310 HG23 0.17 -0.02 0.02 -0.04 0.93 1.07 1m5yA1 ILE 310 HD13 -0.34 -0.03 -0.04 -0.04 0.88 0.43 1m5yA1 ALA 311 H -0.02 0.27 -1.08 -0.55 8.40 7.03 1m5yA1 ALA 311 HA 0.04 0.09 0.69 -0.75 4.34 4.41 1m5yA1 ALA 311 HB3 0.03 0.02 -0.08 -0.04 1.41 1.34 1m5yA1 ALA 312 H 0.00 0.54 0.15 -0.55 8.40 8.55 1m5yA1 ALA 312 HA 0.02 0.00 0.43 -0.75 4.34 4.03 1m5yA1 ALA 312 HB3 -0.00 0.03 0.17 -0.04 1.41 1.57 1m5yA1 ASP 313 H 0.01 0.44 -0.45 -0.55 8.40 7.85 1m5yA1 ASP 313 HA 0.02 0.05 0.45 -0.75 4.63 4.40 1m5yA1 ASP 313 HB2 0.03 0.09 -0.12 -0.04 2.71 2.67 1m5yA1 ASP 313 HB3 0.03 -0.04 -0.19 -0.04 2.70 2.46 1m5yA1 ILE 314 H 0.04 0.30 -0.38 -0.55 8.25 7.66 1m5yA1 ILE 314 HA 0.06 0.52 0.45 -0.75 4.18 4.46 1m5yA1 ILE 314 HB 0.10 0.18 0.16 -0.04 1.89 2.29 1m5yA1 ILE 314 HG12 0.07 -0.06 -0.38 -0.04 1.49 1.07 1m5yA1 ILE 314 HG13 0.04 0.24 0.05 -0.04 1.21 1.51 1m5yA1 ILE 314 HG23 0.19 -0.07 -0.08 -0.04 0.93 0.93 1m5yA1 ILE 314 HD13 0.06 -0.06 0.03 -0.04 0.88 0.86 1m5yA1 LYS 315 H 0.04 0.38 -0.11 -0.55 8.42 8.19 1m5yA1 LYS 315 HA 0.03 0.06 0.47 -0.75 4.32 4.13 1m5yA1 LYS 315 HB2 0.02 0.06 0.09 -0.04 1.87 2.00 1m5yA1 LYS 315 HB3 0.02 -0.02 0.05 -0.04 1.79 1.79 1m5yA1 LYS 315 HG2 0.04 -0.02 -0.01 -0.04 1.46 1.43 1m5yA1 LYS 315 HG3 0.05 0.16 -0.01 -0.04 1.46 1.61 1m5yA1 LYS 315 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 1m5yA1 LYS 315 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.63 1m5yA1 LYS 315 HE2 0.04 -0.01 -0.13 -0.04 2.99 2.85 1m5yA1 LYS 315 HE3 0.02 -0.02 -0.07 -0.04 2.99 2.88 1m5yA1 SER 316 H 0.02 0.38 -0.34 -0.55 8.46 7.97 1m5yA1 SER 316 HA 0.01 0.14 0.68 -0.75 4.49 4.58 1m5yA1 SER 316 HB2 0.01 -0.05 0.20 -0.04 3.95 4.07 1m5yA1 SER 316 HB3 0.01 0.02 0.13 -0.04 3.93 4.05 1m5yA1 GLY 317 H 0.02 0.33 -0.67 -0.55 8.43 7.57 1m5yA1 GLY 317 HA2 0.02 0.02 0.26 -0.51 4.01 3.80 1m5yA1 GLY 317 HA3 0.02 -0.01 0.23 -0.51 4.01 3.73 1m5yA1 LYS 318 H 0.02 0.18 -0.94 -0.55 8.42 7.13 1m5yA1 LYS 318 HA 0.01 -0.03 0.37 -0.75 4.32 3.92 1m5yA1 LYS 318 HB2 0.01 0.04 0.13 -0.04 1.87 2.00 1m5yA1 LYS 318 HB3 0.02 -0.05 0.06 -0.04 1.79 1.78 1m5yA1 LYS 318 HG2 0.02 -0.06 -0.03 -0.04 1.46 1.35 1m5yA1 LYS 318 HG3 0.02 -0.01 -0.05 -0.04 1.46 1.38 1m5yA1 LYS 318 HD2 0.01 0.02 0.08 -0.04 1.69 1.77 1m5yA1 LYS 318 HD3 0.01 0.00 0.04 -0.04 1.68 1.69 1m5yA1 LYS 318 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1m5yA1 LYS 318 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1m5yA1 THR 319 H 0.03 0.49 -0.47 -0.55 8.28 7.78 1m5yA1 THR 319 HA 0.02 0.07 0.41 -0.75 4.39 4.13 1m5yA1 THR 319 HB 0.02 0.14 -0.17 -0.04 4.32 4.27 1m5yA1 THR 319 HG23 0.05 -0.03 -0.41 -0.04 1.22 0.79 1m5yA1 THR 320 H 0.02 0.09 0.10 -0.55 8.28 7.95 1m5yA1 THR 320 HA 0.07 0.27 0.66 -0.75 4.39 4.63 1m5yA1 THR 320 HB 0.05 0.10 0.13 -0.04 4.32 4.56 1m5yA1 THR 320 HG23 0.02 0.04 0.06 -0.04 1.22 1.30 1m5yA1 PHE 321 H 0.21 0.22 0.19 -0.55 8.34 8.41 1m5yA1 PHE 321 HA 0.02 0.16 0.47 -0.75 4.62 4.52 1m5yA1 PHE 321 HB2 0.01 0.09 0.10 -0.04 3.15 3.31 1m5yA1 PHE 321 HB3 0.00 -0.03 0.14 -0.04 3.06 3.13 1m5yA1 PHE 321 HD2 0.01 0.05 -0.25 -0.04 7.28 7.05 1m5yA1 PHE 321 HE2 0.01 0.01 -0.21 -0.04 7.38 7.15 1m5yA1 PHE 321 HZ 0.02 0.05 -0.36 -0.04 7.32 6.99 1m5yA1 ALA 322 H 0.22 0.12 0.03 -0.55 8.40 8.22 1m5yA1 ALA 322 HA 0.17 0.36 0.50 -0.75 4.34 4.62 1m5yA1 ALA 322 HB3 0.09 0.01 0.11 -0.04 1.41 1.58 1m5yA1 ALA 323 H 0.03 0.00 -0.78 -0.55 8.40 7.10 1m5yA1 ALA 323 HA -0.05 0.10 0.41 -0.75 4.34 4.04 1m5yA1 ALA 323 HB3 -0.03 0.09 0.05 -0.04 1.41 1.48 1m5yA1 ALA 324 H -0.08 0.45 -0.05 -0.55 8.40 8.18 1m5yA1 ALA 324 HA -0.30 0.05 0.38 -0.75 4.34 3.71 1m5yA1 ALA 324 HB3 -0.01 0.02 0.09 -0.04 1.41 1.46 1m5yA1 ALA 325 H -0.15 0.32 -0.62 -0.55 8.40 7.40 1m5yA1 ALA 325 HA -0.16 -0.05 0.49 -0.75 4.34 3.86 1m5yA1 ALA 325 HB3 -0.04 0.03 -0.11 -0.04 1.41 1.24 1m5yA1 LYS 326 H -0.07 0.47 0.10 -0.55 8.42 8.37 1m5yA1 LYS 326 HA -0.05 0.06 0.39 -0.75 4.32 3.96 1m5yA1 LYS 326 HB2 -0.03 -0.05 0.24 -0.04 1.87 1.99 1m5yA1 LYS 326 HB3 -0.07 0.05 0.11 -0.04 1.79 1.84 1m5yA1 LYS 326 HG2 -0.06 -0.00 0.14 -0.04 1.46 1.50 1m5yA1 LYS 326 HG3 -0.03 -0.05 0.11 -0.04 1.46 1.45 1m5yA1 LYS 326 HD2 -0.02 0.00 0.06 -0.04 1.69 1.69 1m5yA1 LYS 326 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.62 1m5yA1 LYS 326 HE2 -0.02 -0.01 0.04 -0.04 2.99 2.96 1m5yA1 LYS 326 HE3 -0.01 -0.03 0.06 -0.04 2.99 2.97 1m5yA1 GLU 327 H -0.23 -0.10 -1.70 -0.55 8.60 6.03 1m5yA1 GLU 327 HA -0.28 0.14 0.89 -0.75 4.29 4.28 1m5yA1 GLU 327 HB2 -0.41 0.00 -0.06 -0.04 2.09 1.59 1m5yA1 GLU 327 HB3 -0.63 -0.08 0.14 -0.04 1.99 1.37 1m5yA1 GLU 327 HG2 -1.33 -0.08 -0.10 -0.04 2.34 0.79 1m5yA1 GLU 327 HG3 -3.03 0.03 -0.40 -0.04 2.34 -1.10 1m5yA1 PHE 328 H -0.19 0.53 0.26 -0.55 8.34 8.40 1m5yA1 PHE 328 HA -0.03 0.20 1.00 -0.75 4.62 5.03 1m5yA1 PHE 328 HB2 -0.08 -0.00 0.02 -0.04 3.15 3.05 1m5yA1 PHE 328 HB3 -0.04 -0.06 0.04 -0.04 3.06 2.96 1m5yA1 PHE 328 HD2 -0.06 0.04 -0.01 -0.04 7.28 7.21 1m5yA1 PHE 328 HE2 -0.04 -0.02 -0.04 -0.04 7.38 7.23 1m5yA1 PHE 328 HZ -0.03 -0.02 -0.06 -0.04 7.32 7.16 1m5yA1 SER 329 H -0.02 0.37 0.37 -0.55 8.46 8.63 1m5yA1 SER 329 HA -0.01 -0.02 0.55 -0.75 4.49 4.25 1m5yA1 SER 329 HB2 -0.10 0.04 0.35 -0.04 3.95 4.19 1m5yA1 SER 329 HB3 -0.05 0.03 0.18 -0.04 3.93 4.04 1m5yA1 GLN 330 H 0.03 0.36 0.36 -0.55 8.47 8.67 1m5yA1 GLN 330 HA 0.04 0.18 0.74 -0.75 4.36 4.57 1m5yA1 GLN 330 HB2 0.08 -0.17 0.10 -0.04 2.15 2.12 1m5yA1 GLN 330 HB3 0.06 -0.02 0.24 -0.04 2.02 2.26 1m5yA1 GLN 330 HG2 0.06 0.02 0.04 -0.04 2.40 2.48 1m5yA1 GLN 330 HG3 0.07 0.41 0.25 -0.04 2.39 3.08 1m5yA1 GLN 330 HE21 0.06 0.15 0.08 -0.04 6.97 7.21 1m5yA1 GLN 330 HE22 0.06 -0.04 0.09 -0.04 7.69 7.75 1m5yA1 ASP 331 H 0.01 0.06 -0.56 -0.55 8.40 7.37 1m5yA1 ASP 331 HA 0.07 0.32 0.96 -0.75 4.63 5.22 1m5yA1 ASP 331 HB2 0.17 0.05 -0.07 -0.04 2.71 2.81 1m5yA1 ASP 331 HB3 0.08 -0.13 0.06 -0.04 2.70 2.66 1m5yA1 PRO 332 HA 0.02 -0.10 0.46 -0.51 4.44 4.31 1m5yA1 PRO 332 HB2 0.02 0.05 0.01 -0.04 2.28 2.32 1m5yA1 PRO 332 HB3 0.02 0.07 0.09 -0.04 2.02 2.16 1m5yA1 PRO 332 HG2 0.03 0.05 0.02 -0.04 2.03 2.08 1m5yA1 PRO 332 HG3 0.03 0.08 0.03 -0.04 2.03 2.13 1m5yA1 PRO 332 HD2 0.04 0.22 0.11 -0.04 3.68 4.02 1m5yA1 PRO 332 HD3 0.03 0.17 -0.08 -0.04 3.65 3.73 1m5yA1 GLY 333 H 0.02 0.09 0.13 -0.55 8.43 8.13 1m5yA1 GLY 333 HA2 0.02 0.03 0.33 -0.51 4.01 3.88 1m5yA1 GLY 333 HA3 0.02 0.21 0.62 -0.51 4.01 4.35 1m5yA1 SER 334 H 0.04 0.04 -0.43 -0.55 8.46 7.56 1m5yA1 SER 334 HA 0.07 0.34 0.71 -0.75 4.49 4.86 1m5yA1 SER 334 HB2 0.19 0.09 -0.18 -0.04 3.95 4.01 1m5yA1 SER 334 HB3 0.13 0.31 0.05 -0.04 3.93 4.38 1m5yA1 ALA 335 H 0.02 0.63 0.09 -0.55 8.40 8.60 1m5yA1 ALA 335 HA -0.02 0.04 0.22 -0.75 4.34 3.83 1m5yA1 ALA 335 HB3 -0.02 0.01 -0.08 -0.04 1.41 1.28 1m5yA1 ASN 336 H 0.01 -0.05 -0.26 -0.55 8.53 7.70 1m5yA1 ASN 336 HA -0.00 0.21 0.58 -0.75 4.76 4.79 1m5yA1 ASN 336 HB2 0.01 -0.18 0.05 -0.04 2.88 2.72 1m5yA1 ASN 336 HB3 0.01 0.07 0.03 -0.04 2.79 2.87 1m5yA1 ASN 336 HD21 0.00 0.05 0.02 -0.04 7.03 7.06 1m5yA1 ASN 336 HD22 0.01 -0.03 0.02 -0.04 7.74 7.70 1m5yA1 GLN 337 H 0.03 0.38 -0.57 -0.55 8.47 7.76 1m5yA1 GLN 337 HA 0.03 0.22 0.82 -0.75 4.36 4.68 1m5yA1 GLN 337 HB2 0.04 0.02 -0.04 -0.04 2.15 2.13 1m5yA1 GLN 337 HB3 0.05 -0.10 0.20 -0.04 2.02 2.12 1m5yA1 GLN 337 HG2 0.04 -0.01 0.09 -0.04 2.40 2.48 1m5yA1 GLN 337 HG3 0.03 -0.03 -0.08 -0.04 2.39 2.27 1m5yA1 GLN 337 HE21 0.07 -0.02 -0.00 -0.04 6.97 6.97 1m5yA1 GLN 337 HE22 0.06 -0.03 0.03 -0.04 7.69 7.72 1m5yA1 GLY 338 H 0.02 0.34 -0.29 -0.55 8.43 7.96 1m5yA1 GLY 338 HA2 0.04 0.11 0.43 -0.51 4.01 4.07 1m5yA1 GLY 338 HA3 0.06 0.09 0.62 -0.51 4.01 4.28 1m5yA1 GLY 339 H 0.06 0.51 -0.21 -0.55 8.43 8.25 1m5yA1 GLY 339 HA2 0.09 -0.01 0.11 -0.51 4.01 3.69 1m5yA1 GLY 339 HA3 0.20 0.14 0.73 -0.51 4.01 4.57 1m5yA1 ASP 340 H 0.07 0.18 -0.30 -0.55 8.40 7.80 1m5yA1 ASP 340 HA -0.07 0.10 0.53 -0.75 4.63 4.44 1m5yA1 ASP 340 HB2 0.04 0.14 0.12 -0.04 2.71 2.97 1m5yA1 ASP 340 HB3 0.04 0.00 0.18 -0.04 2.70 2.88 1m5yA1 LEU 341 H -0.14 0.76 0.48 -0.55 8.37 8.93 1m5yA1 LEU 341 HA 0.02 0.14 0.72 -0.75 4.35 4.47 1m5yA1 LEU 341 HB2 -0.03 0.10 0.09 -0.04 1.64 1.75 1m5yA1 LEU 341 HB3 0.09 -0.04 0.07 -0.04 1.64 1.72 1m5yA1 LEU 341 HG 0.10 0.05 -0.17 -0.04 1.64 1.59 1m5yA1 LEU 341 HD13 -0.18 -0.03 -0.23 -0.04 0.93 0.44 1m5yA1 LEU 341 HD23 -0.06 -0.00 -0.08 -0.04 0.89 0.70 1m5yA1 GLY 342 H -0.16 -0.06 -0.20 -0.55 8.43 7.46 1m5yA1 GLY 342 HA2 0.10 -0.03 0.27 -0.51 4.01 3.84 1m5yA1 GLY 342 HA3 0.08 0.13 0.43 -0.51 4.01 4.14 1m5yA1 TRP 343 H 0.39 0.09 0.14 -0.55 7.97 8.04 1m5yA1 TRP 343 HA 0.17 0.20 0.72 -0.75 4.62 4.96 1m5yA1 TRP 343 HB2 0.07 -0.02 0.08 -0.04 3.23 3.32 1m5yA1 TRP 343 HB3 0.07 0.01 -0.10 -0.04 3.23 3.17 1m5yA1 TRP 343 HD1 0.08 -0.02 -0.03 -0.04 7.22 7.21 1m5yA1 TRP 343 HE1 -0.19 0.01 -0.08 -0.04 10.20 9.90 1m5yA1 TRP 343 HE3 0.08 0.00 -0.38 -0.04 7.59 7.25 1m5yA1 TRP 343 HZ2 -0.11 0.02 -0.11 -0.04 7.44 7.19 1m5yA1 TRP 343 HZ3 0.05 0.08 -0.38 -0.04 7.13 6.84 1m5yA1 TRP 343 HH2 0.01 0.03 -0.34 -0.04 7.19 6.85 1m5yA1 ALA 344 H 0.29 0.47 0.29 -0.55 8.40 8.90 1m5yA1 ALA 344 HA 0.12 0.09 0.57 -0.75 4.34 4.36 1m5yA1 ALA 344 HB3 0.04 0.05 -0.12 -0.04 1.41 1.34 1m5yA1 THR 345 H 0.03 0.17 0.14 -0.55 8.28 8.08 1m5yA1 THR 345 HA 0.13 0.29 0.89 -0.75 4.39 4.95 1m5yA1 THR 345 HB 0.04 -0.09 0.04 -0.04 4.32 4.27 1m5yA1 THR 345 HG23 0.06 0.07 -0.08 -0.04 1.22 1.23 1m5yA1 PRO 346 HA 0.49 0.04 0.31 -0.51 4.44 4.77 1m5yA1 PRO 346 HB2 0.13 0.05 -0.04 -0.04 2.28 2.38 1m5yA1 PRO 346 HB3 0.13 0.06 0.06 -0.04 2.02 2.23 1m5yA1 PRO 346 HG2 0.09 -0.07 0.08 -0.04 2.03 2.10 1m5yA1 PRO 346 HG3 0.09 0.10 0.06 -0.04 2.03 2.24 1m5yA1 PRO 346 HD2 0.11 0.28 0.41 -0.04 3.68 4.44 1m5yA1 PRO 346 HD3 0.15 0.12 0.24 -0.04 3.65 4.12 1m5yA1 ASP 347 H 0.08 0.08 -0.34 -0.55 8.40 7.67 1m5yA1 ASP 347 HA 0.07 0.09 0.33 -0.75 4.63 4.37 1m5yA1 ASP 347 HB2 0.02 0.03 0.01 -0.04 2.71 2.72 1m5yA1 ASP 347 HB3 0.04 -0.00 0.06 -0.04 2.70 2.75 1m5yA1 ILE 348 H -0.06 0.46 -0.23 -0.55 8.25 7.87 1m5yA1 ILE 348 HA -0.14 0.02 0.37 -0.75 4.18 3.67 1m5yA1 ILE 348 HB -0.49 0.10 0.04 -0.04 1.89 1.51 1m5yA1 ILE 348 HG12 -0.10 -0.04 0.09 -0.04 1.49 1.40 1m5yA1 ILE 348 HG13 -0.15 -0.04 0.07 -0.04 1.21 1.05 1m5yA1 ILE 348 HG23 -0.42 -0.02 -0.06 -0.04 0.93 0.39 1m5yA1 ILE 348 HD13 -0.09 0.00 -0.01 -0.04 0.88 0.74 1m5yA1 PHE 349 H 0.04 0.43 -0.41 -0.55 8.34 7.84 1m5yA1 PHE 349 HA -0.26 0.09 0.64 -0.75 4.62 4.34 1m5yA1 PHE 349 HB2 -0.01 0.14 -0.00 -0.04 3.15 3.24 1m5yA1 PHE 349 HB3 -0.48 -0.19 0.06 -0.04 3.06 2.40 1m5yA1 PHE 349 HD2 -0.60 0.04 -0.04 -0.04 7.28 6.65 1m5yA1 PHE 349 HE2 -0.24 -0.01 -0.23 -0.04 7.38 6.85 1m5yA1 PHE 349 HZ -0.12 0.08 -0.15 -0.04 7.32 7.09 1m5yA1 ASP 350 H 0.02 0.04 0.13 -0.55 8.40 8.03 1m5yA1 ASP 350 HA 0.12 0.19 0.44 -0.75 4.63 4.63 1m5yA1 ASP 350 HB2 0.25 0.09 0.16 -0.04 2.71 3.17 1m5yA1 ASP 350 HB3 0.23 -0.15 0.09 -0.04 2.70 2.83 1m5yA1 PRO 351 HA 0.08 0.17 0.42 -0.51 4.44 4.60 1m5yA1 PRO 351 HB2 0.03 0.05 -0.00 -0.04 2.28 2.31 1m5yA1 PRO 351 HB3 0.04 0.11 0.11 -0.04 2.02 2.24 1m5yA1 PRO 351 HG2 0.02 -0.11 0.14 -0.04 2.03 2.05 1m5yA1 PRO 351 HG3 0.02 0.10 0.10 -0.04 2.03 2.21 1m5yA1 PRO 351 HD2 0.07 -0.01 0.27 -0.04 3.68 3.97 1m5yA1 PRO 351 HD3 0.05 0.26 0.22 -0.04 3.65 4.14 1m5yA1 ALA 352 H 0.07 0.09 -0.08 -0.55 8.40 7.93 1m5yA1 ALA 352 HA 0.02 0.11 0.39 -0.75 4.34 4.11 1m5yA1 ALA 352 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 1m5yA1 PHE 353 H 0.26 -0.02 -0.36 -0.55 8.34 7.66 1m5yA1 PHE 353 HA -0.06 0.07 0.29 -0.75 4.62 4.17 1m5yA1 PHE 353 HB2 0.03 -0.09 -0.00 -0.04 3.15 3.04 1m5yA1 PHE 353 HB3 0.03 0.13 0.06 -0.04 3.06 3.24 1m5yA1 PHE 353 HD2 -0.52 0.03 -0.30 -0.04 7.28 6.45 1m5yA1 PHE 353 HE2 -1.05 0.02 -0.20 -0.04 7.38 6.11 1m5yA1 PHE 353 HZ -0.59 0.03 -0.21 -0.04 7.32 6.51 1m5yA1 ARG 354 H 0.28 0.76 -0.13 -0.55 8.46 8.82 1m5yA1 ARG 354 HA 0.14 -0.01 0.23 -0.75 4.34 3.95 1m5yA1 ARG 354 HB2 0.20 0.15 -0.07 -0.04 1.90 2.14 1m5yA1 ARG 354 HB3 0.11 0.02 0.02 -0.04 1.80 1.91 1m5yA1 ARG 354 HG2 0.07 -0.03 -0.22 -0.04 1.67 1.45 1m5yA1 ARG 354 HG3 0.13 -0.06 -0.13 -0.04 1.67 1.57 1m5yA1 ARG 354 HD2 0.06 -0.03 -0.11 -0.04 3.22 3.10 1m5yA1 ARG 354 HD3 0.07 -0.09 -0.18 -0.04 3.22 2.98 1m5yA1 ASP 355 H 0.05 0.48 -0.53 -0.55 8.40 7.85 1m5yA1 ASP 355 HA 0.00 0.01 0.40 -0.75 4.63 4.30 1m5yA1 ASP 355 HB2 0.01 0.11 0.20 -0.04 2.71 3.00 1m5yA1 ASP 355 HB3 -0.01 -0.04 -0.04 -0.04 2.70 2.57 1m5yA1 ALA 356 H -0.06 0.51 0.05 -0.55 8.40 8.35 1m5yA1 ALA 356 HA -0.06 -0.01 0.35 -0.75 4.34 3.86 1m5yA1 ALA 356 HB3 -0.14 0.00 0.05 -0.04 1.41 1.29 1m5yA1 LEU 357 H -0.19 0.52 -0.48 -0.55 8.37 7.68 1m5yA1 LEU 357 HA -0.20 -0.04 0.19 -0.75 4.35 3.54 1m5yA1 LEU 357 HB2 -0.23 0.14 -0.06 -0.04 1.64 1.45 1m5yA1 LEU 357 HB3 -0.08 0.16 -0.03 -0.04 1.64 1.66 1m5yA1 LEU 357 HG -0.12 -0.01 -0.11 -0.04 1.64 1.35 1m5yA1 LEU 357 HD13 -0.35 -0.02 -0.16 -0.04 0.93 0.36 1m5yA1 LEU 357 HD23 -0.20 -0.03 -0.16 -0.04 0.89 0.46 1m5yA1 THR 358 H -0.05 0.44 -0.30 -0.55 8.28 7.82 1m5yA1 THR 358 HA -0.02 0.00 0.48 -0.75 4.39 4.09 1m5yA1 THR 358 HB -0.01 0.18 0.19 -0.04 4.32 4.63 1m5yA1 THR 358 HG23 -0.00 -0.04 -0.11 -0.04 1.22 1.03 1m5yA1 ARG 359 H -0.04 0.33 -0.14 -0.55 8.46 8.06 1m5yA1 ARG 359 HA -0.02 0.09 0.64 -0.75 4.34 4.30 1m5yA1 ARG 359 HB2 -0.02 -0.07 0.20 -0.04 1.90 1.98 1m5yA1 ARG 359 HB3 -0.02 -0.06 0.06 -0.04 1.80 1.74 1m5yA1 ARG 359 HG2 -0.04 0.19 0.16 -0.04 1.67 1.95 1m5yA1 ARG 359 HG3 -0.03 -0.03 0.06 -0.04 1.67 1.62 1m5yA1 ARG 359 HD2 -0.02 -0.08 -0.08 -0.04 3.22 2.99 1m5yA1 ARG 359 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.13 1m5yA1 LEU 360 H -0.04 0.38 -0.66 -0.55 8.37 7.49 1m5yA1 LEU 360 HA -0.04 0.12 0.97 -0.75 4.35 4.64 1m5yA1 LEU 360 HB2 -0.09 0.13 -0.07 -0.04 1.64 1.58 1m5yA1 LEU 360 HB3 -0.07 0.01 -0.13 -0.04 1.64 1.41 1m5yA1 LEU 360 HG -0.10 0.25 -0.33 -0.04 1.64 1.42 1m5yA1 LEU 360 HD13 -0.12 -0.02 -0.25 -0.04 0.93 0.50 1m5yA1 LEU 360 HD23 -0.05 0.02 -0.14 -0.04 0.89 0.68 1m5yA1 ASN 361 H -0.03 0.11 0.13 -0.55 8.53 8.19 1m5yA1 ASN 361 HA -0.02 0.13 0.72 -0.75 4.76 4.84 1m5yA1 ASN 361 HB2 -0.02 -0.02 0.09 -0.04 2.88 2.88 1m5yA1 ASN 361 HB3 -0.02 0.02 0.09 -0.04 2.79 2.84 1m5yA1 ASN 361 HD21 -0.01 -0.00 -0.02 -0.04 7.03 6.96 1m5yA1 ASN 361 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.70 1m5yA1 LYS 362 H -0.02 0.07 0.14 -0.55 8.42 8.06 1m5yA1 LYS 362 HA -0.04 0.12 0.31 -0.75 4.32 3.96 1m5yA1 LYS 362 HB2 -0.01 -0.07 0.16 -0.04 1.87 1.91 1m5yA1 LYS 362 HB3 -0.01 0.12 0.05 -0.04 1.79 1.91 1m5yA1 LYS 362 HG2 0.02 -0.03 0.08 -0.04 1.46 1.49 1m5yA1 LYS 362 HG3 -0.00 0.00 -0.06 -0.04 1.46 1.36 1m5yA1 LYS 362 HD2 0.00 0.06 0.03 -0.04 1.69 1.74 1m5yA1 LYS 362 HD3 0.00 -0.05 0.13 -0.04 1.68 1.72 1m5yA1 LYS 362 HE2 0.02 0.02 0.03 -0.04 2.99 3.01 1m5yA1 LYS 362 HE3 0.02 -0.01 0.05 -0.04 2.99 3.01 1m5yA1 GLY 363 H -0.07 0.81 0.48 -0.55 8.43 9.11 1m5yA1 GLY 363 HA2 -0.08 -0.07 0.40 -0.51 4.01 3.75 1m5yA1 GLY 363 HA3 -0.05 -0.00 0.49 -0.51 4.01 3.94 1m5yA1 GLN 364 H -0.05 0.59 -0.53 -0.55 8.47 7.93 1m5yA1 GLN 364 HA -0.04 0.02 0.50 -0.75 4.36 4.08 1m5yA1 GLN 364 HB2 -0.03 -0.02 0.08 -0.04 2.15 2.13 1m5yA1 GLN 364 HB3 -0.05 0.01 0.14 -0.04 2.02 2.08 1m5yA1 GLN 364 HG2 -0.03 0.21 0.04 -0.04 2.40 2.57 1m5yA1 GLN 364 HG3 -0.02 -0.05 0.14 -0.04 2.39 2.42 1m5yA1 GLN 364 HE21 -0.01 -0.01 0.04 -0.04 6.97 6.95 1m5yA1 GLN 364 HE22 -0.01 -0.01 0.05 -0.04 7.69 7.68 1m5yA1 MET 365 H -0.03 0.13 0.21 -0.55 8.47 8.24 1m5yA1 MET 365 HA -0.06 0.23 1.01 -0.75 4.52 4.94 1m5yA1 MET 365 HB2 -0.01 0.01 -0.05 -0.04 2.15 2.06 1m5yA1 MET 365 HB3 0.02 -0.03 0.02 -0.04 2.03 2.00 1m5yA1 MET 365 HG2 0.08 0.25 -0.08 -0.04 2.63 2.85 1m5yA1 MET 365 HG3 0.10 -0.06 -0.12 -0.04 2.56 2.43 1m5yA1 MET 365 HE3 0.08 -0.00 -0.07 -0.04 2.10 2.07 1m5yA1 SER 366 H -0.01 0.28 0.21 -0.55 8.46 8.39 1m5yA1 SER 366 HA -0.01 0.15 0.78 -0.75 4.49 4.66 1m5yA1 SER 366 HB2 -0.03 -0.02 0.12 -0.04 3.95 3.97 1m5yA1 SER 366 HB3 -0.09 0.08 0.03 -0.04 3.93 3.91 1m5yA1 ALA 367 H 0.02 0.09 0.13 -0.55 8.40 8.10 1m5yA1 ALA 367 HA 0.05 0.09 0.51 -0.75 4.34 4.24 1m5yA1 ALA 367 HB3 0.05 0.01 0.10 -0.04 1.41 1.53 1m5yA1 PRO 368 HA 0.23 0.12 0.36 -0.51 4.44 4.64 1m5yA1 PRO 368 HB2 0.31 -0.03 0.07 -0.04 2.28 2.59 1m5yA1 PRO 368 HB3 0.27 0.03 0.04 -0.04 2.02 2.33 1m5yA1 PRO 368 HG2 0.00 0.00 0.05 -0.04 2.03 2.04 1m5yA1 PRO 368 HG3 0.06 0.02 -0.03 -0.04 2.03 2.04 1m5yA1 PRO 368 HD2 0.09 0.08 0.18 -0.04 3.68 3.98 1m5yA1 PRO 368 HD3 0.06 0.12 0.16 -0.04 3.65 3.95 1m5yA1 VAL 369 H 0.30 0.71 0.37 -0.55 8.24 9.06 1m5yA1 VAL 369 HA 0.11 0.14 1.01 -0.75 4.13 4.63 1m5yA1 VAL 369 HB 0.16 -0.01 0.10 -0.04 2.12 2.33 1m5yA1 VAL 369 HG13 0.04 -0.01 -0.29 -0.04 0.97 0.67 1m5yA1 VAL 369 HG23 0.01 0.09 -0.09 -0.04 0.95 0.92 1m5yA1 HIS 370 H -0.21 0.19 0.11 -0.55 8.41 7.95 1m5yA1 HIS 370 HA -1.04 0.17 0.70 -0.75 4.63 3.71 1m5yA1 HIS 370 HB2 -2.49 -0.02 0.05 -0.04 3.26 0.77 1m5yA1 HIS 370 HB3 -0.68 -0.01 0.14 -0.04 3.20 2.61 1m5yA1 HIS 370 HD2 -0.24 -0.02 -0.03 -0.04 6.97 6.63 1m5yA1 HIS 370 HE1 -0.18 -0.01 -0.04 -0.04 7.75 7.48 1m5yA1 SER 371 H -0.29 0.70 0.36 -0.55 8.46 8.69 1m5yA1 SER 371 HA -0.14 0.17 0.86 -0.75 4.49 4.62 1m5yA1 SER 371 HB2 0.20 -0.19 0.21 -0.04 3.95 4.13 1m5yA1 SER 371 HB3 0.28 0.06 -0.14 -0.04 3.93 4.08 1m5yA1 SER 372 H 0.06 0.10 0.18 -0.55 8.46 8.25 1m5yA1 SER 372 HA -0.21 0.19 0.58 -0.75 4.49 4.29 1m5yA1 SER 372 HB2 -0.30 0.07 0.17 -0.04 3.95 3.84 1m5yA1 SER 372 HB3 -0.12 -0.02 0.14 -0.04 3.93 3.88 1m5yA1 PHE 373 H 0.22 -0.05 -0.24 -0.55 8.34 7.71 1m5yA1 PHE 373 HA 0.01 0.29 0.95 -0.75 4.62 5.11 1m5yA1 PHE 373 HB2 0.08 -0.05 -0.06 -0.04 3.15 3.08 1m5yA1 PHE 373 HB3 0.06 0.06 0.08 -0.04 3.06 3.21 1m5yA1 PHE 373 HD2 0.03 -0.07 -0.01 -0.04 7.28 7.18 1m5yA1 PHE 373 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.31 1m5yA1 PHE 373 HZ -0.03 0.04 -0.03 -0.04 7.32 7.27 1m5yA1 GLY 374 H -0.01 0.09 -0.12 -0.55 8.43 7.84 1m5yA1 GLY 374 HA2 0.12 0.08 0.27 -0.51 4.01 3.98 1m5yA1 GLY 374 HA3 0.11 0.16 0.80 -0.51 4.01 4.57 1m5yA1 TRP 375 H 0.28 0.40 -0.07 -0.55 7.97 8.03 1m5yA1 TRP 375 HA -0.07 0.24 0.91 -0.75 4.62 4.95 1m5yA1 TRP 375 HB2 -0.04 0.19 0.07 -0.04 3.23 3.40 1m5yA1 TRP 375 HB3 -0.02 -0.01 -0.08 -0.04 3.23 3.08 1m5yA1 TRP 375 HD1 -0.08 0.07 0.01 -0.04 7.22 7.18 1m5yA1 TRP 375 HE1 -0.49 -0.06 -0.01 -0.04 10.20 9.60 1m5yA1 TRP 375 HE3 -0.00 -0.02 -0.29 -0.04 7.59 7.23 1m5yA1 TRP 375 HZ2 -0.47 -0.05 -0.05 -0.04 7.44 6.82 1m5yA1 TRP 375 HZ3 -0.01 0.11 -0.11 -0.04 7.13 7.09 1m5yA1 TRP 375 HH2 -0.08 0.01 -0.04 -0.04 7.19 7.04 1m5yA1 HIS 376 H 0.32 0.42 0.24 -0.55 8.41 8.85 1m5yA1 HIS 376 HA 0.18 0.26 0.63 -0.75 4.63 4.94 1m5yA1 HIS 376 HB2 0.29 0.00 -0.15 -0.04 3.26 3.36 1m5yA1 HIS 376 HB3 0.24 0.00 -0.09 -0.04 3.20 3.30 1m5yA1 HIS 376 HD2 0.16 0.05 0.11 -0.04 6.97 7.25 1m5yA1 HIS 376 HE1 0.25 -0.10 -0.16 -0.04 7.75 7.69 1m5yA1 LEU 377 H 0.21 0.26 0.25 -0.55 8.37 8.54 1m5yA1 LEU 377 HA 0.14 0.24 0.65 -0.75 4.35 4.62 1m5yA1 LEU 377 HB2 0.11 -0.08 0.11 -0.04 1.64 1.73 1m5yA1 LEU 377 HB3 0.23 0.07 -0.08 -0.04 1.64 1.82 1m5yA1 LEU 377 HG 0.09 -0.09 -0.18 -0.04 1.64 1.42 1m5yA1 LEU 377 HD13 0.03 0.01 -0.18 -0.04 0.93 0.75 1m5yA1 LEU 377 HD23 0.09 0.05 -0.24 -0.04 0.89 0.76 1m5yA1 ILE 378 H 0.01 0.23 0.10 -0.55 8.25 8.04 1m5yA1 ILE 378 HA -0.00 0.37 1.19 -0.75 4.18 4.98 1m5yA1 ILE 378 HB -0.33 -0.01 -0.00 -0.04 1.89 1.50 1m5yA1 ILE 378 HG12 -0.60 0.02 -0.29 -0.04 1.49 0.59 1m5yA1 ILE 378 HG13 -0.22 -0.06 -0.41 -0.04 1.21 0.48 1m5yA1 ILE 378 HG23 -0.62 0.02 -0.23 -0.04 0.93 0.06 1m5yA1 ILE 378 HD13 -1.09 -0.00 -0.12 -0.04 0.88 -0.37 1m5yA1 GLU 379 H -0.12 0.64 0.28 -0.55 8.60 8.85 1m5yA1 GLU 379 HA -0.16 0.37 1.01 -0.75 4.29 4.76 1m5yA1 GLU 379 HB2 -0.61 -0.08 -0.07 -0.04 2.09 1.29 1m5yA1 GLU 379 HB3 -0.44 -0.11 0.00 -0.04 1.99 1.40 1m5yA1 GLU 379 HG2 -0.22 0.05 -0.27 -0.04 2.34 1.85 1m5yA1 GLU 379 HG3 -0.18 0.09 -0.27 -0.04 2.34 1.93 1m5yA1 LEU 380 H -0.14 0.49 0.06 -0.55 8.37 8.23 1m5yA1 LEU 380 HA -0.17 0.06 0.71 -0.75 4.35 4.19 1m5yA1 LEU 380 HB2 -0.14 0.04 -0.06 -0.04 1.64 1.44 1m5yA1 LEU 380 HB3 -0.10 0.09 0.00 -0.04 1.64 1.58 1m5yA1 LEU 380 HG -0.07 -0.14 -0.42 -0.04 1.64 0.98 1m5yA1 LEU 380 HD13 -0.09 0.01 -0.12 -0.04 0.93 0.69 1m5yA1 LEU 380 HD23 -0.05 0.03 -0.28 -0.04 0.89 0.55 1m5yA1 LEU 381 H -0.18 0.59 0.42 -0.55 8.37 8.65 1m5yA1 LEU 381 HA -0.09 0.03 0.67 -0.75 4.35 4.21 1m5yA1 LEU 381 HB2 -0.00 0.07 0.10 -0.04 1.64 1.77 1m5yA1 LEU 381 HB3 0.01 -0.05 0.00 -0.04 1.64 1.56 1m5yA1 LEU 381 HG -0.19 0.04 -0.08 -0.04 1.64 1.37 1m5yA1 LEU 381 HD13 -0.04 -0.02 -0.15 -0.04 0.93 0.68 1m5yA1 LEU 381 HD23 -0.16 -0.01 -0.15 -0.04 0.89 0.53 1m5yA1 ASP 382 H -0.15 0.35 0.33 -0.55 8.40 8.38 1m5yA1 ASP 382 HA 0.02 0.17 0.72 -0.75 4.63 4.78 1m5yA1 ASP 382 HB2 -0.01 -0.01 -0.27 -0.04 2.71 2.37 1m5yA1 ASP 382 HB3 0.03 -0.04 -0.07 -0.04 2.70 2.58 1m5yA1 THR 383 H 0.18 0.28 0.25 -0.55 8.28 8.44 1m5yA1 THR 383 HA 0.29 0.26 1.04 -0.75 4.39 5.23 1m5yA1 THR 383 HB 0.10 -0.05 0.06 -0.04 4.32 4.39 1m5yA1 THR 383 HG23 0.10 0.02 -0.06 -0.04 1.22 1.25 1m5yA1 ARG 384 H 0.28 0.65 0.35 -0.55 8.46 9.19 1m5yA1 ARG 384 HA 0.06 0.09 0.59 -0.75 4.34 4.32 1m5yA1 ARG 384 HB2 -0.15 0.03 0.12 -0.04 1.90 1.85 1m5yA1 ARG 384 HB3 -0.07 0.04 -0.27 -0.04 1.80 1.46 1m5yA1 ARG 384 HG2 -0.13 -0.04 -0.13 -0.04 1.67 1.33 1m5yA1 ARG 384 HG3 -0.24 0.03 -0.39 -0.04 1.67 1.04 1m5yA1 ARG 384 HD2 -0.74 0.04 -0.10 -0.04 3.22 2.38 1m5yA1 ARG 384 HD3 -2.37 -0.02 -0.17 -0.04 3.22 0.62 1m5yA1 ASN 385 H -0.02 0.19 0.20 -0.55 8.53 8.35 1m5yA1 ASN 385 HA 0.01 0.21 0.99 -0.75 4.76 5.21 1m5yA1 ASN 385 HB2 -0.00 -0.05 0.08 -0.04 2.88 2.87 1m5yA1 ASN 385 HB3 -0.01 0.03 -0.08 -0.04 2.79 2.68 1m5yA1 ASN 385 HD21 0.03 0.02 -0.07 -0.04 7.03 6.97 1m5yA1 ASN 385 HD22 0.03 -0.06 -0.25 -0.04 7.74 7.42 1m5yA1 VAL 386 H -0.01 0.64 0.14 -0.55 8.24 8.45 1m5yA1 VAL 386 HA -0.06 0.21 0.71 -0.75 4.13 4.24 1m5yA1 VAL 386 HB -0.06 0.00 0.08 -0.04 2.12 2.10 1m5yA1 VAL 386 HG13 -0.11 -0.00 -0.27 -0.04 0.97 0.54 1m5yA1 VAL 386 HG23 -0.02 0.09 0.07 -0.04 0.95 1.05 1m5yA1 ASP 395 HA 0.20 -0.00 0.24 -0.75 4.63 4.31 1m5yA1 ASP 395 HB2 0.03 -0.03 0.07 -0.04 2.71 2.75 1m5yA1 ASP 395 HB3 0.05 0.01 -0.02 -0.04 2.70 2.71 1m5yA1 ARG 396 H 0.01 0.26 0.11 -0.55 8.46 8.28 1m5yA1 ARG 396 HA -0.00 0.01 0.35 -0.75 4.34 3.95 1m5yA1 ARG 396 HB2 -0.01 0.04 0.15 -0.04 1.90 2.04 1m5yA1 ARG 396 HB3 -0.03 0.03 0.07 -0.04 1.80 1.83 1m5yA1 ARG 396 HG2 -0.02 0.04 -0.02 -0.04 1.67 1.63 1m5yA1 ARG 396 HG3 -0.03 0.00 -0.15 -0.04 1.67 1.46 1m5yA1 ARG 396 HD2 -0.01 0.03 -0.01 -0.04 3.22 3.19 1m5yA1 ARG 396 HD3 -0.01 -0.09 0.08 -0.04 3.22 3.16 1m5yA1 ALA 397 H -0.12 0.19 -0.27 -0.55 8.40 7.65 1m5yA1 ALA 397 HA -0.15 0.09 0.37 -0.75 4.34 3.90 1m5yA1 ALA 397 HB3 -0.38 0.03 -0.00 -0.04 1.41 1.02 1m5yA1 TYR 398 H -0.16 0.44 -0.19 -0.55 8.29 7.82 1m5yA1 TYR 398 HA -0.01 0.08 0.63 -0.75 4.56 4.50 1m5yA1 TYR 398 HB2 -0.01 0.13 0.12 -0.04 3.06 3.26 1m5yA1 TYR 398 HB3 -0.01 -0.04 0.05 -0.04 2.98 2.94 1m5yA1 TYR 398 HD2 -0.01 0.01 0.03 -0.04 7.15 7.14 1m5yA1 TYR 398 HE2 -0.01 0.05 0.00 -0.04 6.85 6.85 1m5yA1 ARG 399 H 0.05 0.41 -0.07 -0.55 8.46 8.30 1m5yA1 ARG 399 HA 0.04 0.03 0.40 -0.75 4.34 4.05 1m5yA1 ARG 399 HB2 0.03 0.00 -0.00 -0.04 1.90 1.89 1m5yA1 ARG 399 HB3 0.00 0.07 0.04 -0.04 1.80 1.88 1m5yA1 ARG 399 HG2 0.00 -0.02 0.04 -0.04 1.67 1.65 1m5yA1 ARG 399 HG3 0.01 -0.00 -0.03 -0.04 1.67 1.60 1m5yA1 ARG 399 HD2 -0.01 0.00 -0.06 -0.04 3.22 3.12 1m5yA1 ARG 399 HD3 -0.01 -0.00 -0.12 -0.04 3.22 3.04 1m5yA1 MET 400 H -0.02 0.69 -0.17 -0.55 8.47 8.42 1m5yA1 MET 400 HA -0.01 0.02 0.32 -0.75 4.52 4.09 1m5yA1 MET 400 HB2 -0.06 0.13 0.08 -0.04 2.15 2.27 1m5yA1 MET 400 HB3 -0.03 0.05 -0.06 -0.04 2.03 1.94 1m5yA1 MET 400 HG2 -0.02 -0.07 -0.04 -0.04 2.63 2.46 1m5yA1 MET 400 HG3 -0.03 0.16 -0.02 -0.04 2.56 2.62 1m5yA1 MET 400 HE3 -0.06 -0.02 -0.21 -0.04 2.10 1.77 1m5yA1 LEU 401 H -0.01 0.27 -0.41 -0.55 8.37 7.67 1m5yA1 LEU 401 HA -0.00 0.04 0.50 -0.75 4.35 4.13 1m5yA1 LEU 401 HB2 0.01 0.06 0.14 -0.04 1.64 1.80 1m5yA1 LEU 401 HB3 0.07 0.11 0.24 -0.04 1.64 2.02 1m5yA1 LEU 401 HG 0.04 -0.03 -0.31 -0.04 1.64 1.29 1m5yA1 LEU 401 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1m5yA1 LEU 401 HD23 0.09 -0.01 -0.03 -0.04 0.89 0.91 1m5yA1 MET 402 H 0.05 0.65 0.04 -0.55 8.47 8.66 1m5yA1 MET 402 HA 0.05 -0.02 0.37 -0.75 4.52 4.16 1m5yA1 MET 402 HB2 0.04 0.09 0.14 -0.04 2.15 2.38 1m5yA1 MET 402 HB3 0.04 -0.03 0.03 -0.04 2.03 2.04 1m5yA1 MET 402 HG2 0.07 0.11 0.08 -0.04 2.63 2.85 1m5yA1 MET 402 HG3 0.04 -0.02 0.01 -0.04 2.56 2.55 1m5yA1 MET 402 HE3 0.03 0.01 -0.03 -0.04 2.10 2.08 1m5yA1 ASN 403 H 0.02 0.58 -0.38 -0.55 8.53 8.20 1m5yA1 ASN 403 HA 0.04 -0.01 0.43 -0.75 4.76 4.46 1m5yA1 ASN 403 HB2 0.01 0.12 0.11 -0.04 2.88 3.07 1m5yA1 ASN 403 HB3 0.01 -0.02 -0.03 -0.04 2.79 2.71 1m5yA1 ASN 403 HD21 -0.06 -0.05 -0.04 -0.04 7.03 6.85 1m5yA1 ASN 403 HD22 -0.06 -0.04 -0.01 -0.04 7.74 7.59 1m5yA1 ARG 404 H 0.02 0.53 -0.16 -0.55 8.46 8.29 1m5yA1 ARG 404 HA 0.00 -0.00 0.38 -0.75 4.34 3.96 1m5yA1 ARG 404 HB2 -0.01 0.20 0.28 -0.04 1.90 2.33 1m5yA1 ARG 404 HB3 -0.03 -0.14 0.03 -0.04 1.80 1.61 1m5yA1 ARG 404 HG2 -0.06 -0.13 -0.02 -0.04 1.67 1.42 1m5yA1 ARG 404 HG3 -0.02 0.18 -0.08 -0.04 1.67 1.70 1m5yA1 ARG 404 HD2 -0.07 -0.18 0.06 -0.04 3.22 2.99 1m5yA1 ARG 404 HD3 -0.06 0.10 -0.15 -0.04 3.22 3.07 1m5yA1 LYS 405 H 0.04 0.54 -0.22 -0.55 8.42 8.23 1m5yA1 LYS 405 HA 0.01 -0.04 0.43 -0.75 4.32 3.96 1m5yA1 LYS 405 HB2 0.05 0.13 0.18 -0.04 1.87 2.19 1m5yA1 LYS 405 HB3 0.02 -0.03 0.00 -0.04 1.79 1.75 1m5yA1 LYS 405 HG2 0.00 -0.06 0.05 -0.04 1.46 1.42 1m5yA1 LYS 405 HG3 0.02 0.08 -0.02 -0.04 1.46 1.50 1m5yA1 LYS 405 HD2 0.03 -0.04 -0.06 -0.04 1.69 1.58 1m5yA1 LYS 405 HD3 0.01 0.08 -0.00 -0.04 1.68 1.72 1m5yA1 LYS 405 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.89 1m5yA1 LYS 405 HE3 0.01 -0.06 0.07 -0.04 2.99 2.98 1m5yA1 PHE 406 H 0.19 0.67 0.02 -0.55 8.34 8.66 1m5yA1 PHE 406 HA -0.02 -0.02 0.31 -0.75 4.62 4.14 1m5yA1 PHE 406 HB2 -0.01 0.05 0.14 -0.04 3.15 3.28 1m5yA1 PHE 406 HB3 -0.00 0.13 0.12 -0.04 3.06 3.27 1m5yA1 PHE 406 HD2 -0.01 0.03 -0.16 -0.04 7.28 7.09 1m5yA1 PHE 406 HE2 -0.03 0.01 0.01 -0.04 7.38 7.34 1m5yA1 PHE 406 HZ -0.04 -0.01 -0.01 -0.04 7.32 7.23 1m5yA1 SER 407 H 0.17 0.51 -0.50 -0.55 8.46 8.09 1m5yA1 SER 407 HA 0.17 -0.03 0.36 -0.75 4.49 4.23 1m5yA1 SER 407 HB2 0.09 0.04 0.10 -0.04 3.95 4.14 1m5yA1 SER 407 HB3 0.03 0.38 0.27 -0.04 3.93 4.57 1m5yA1 GLU 408 H 0.01 0.48 0.10 -0.55 8.60 8.64 1m5yA1 GLU 408 HA 0.03 -0.05 0.42 -0.75 4.29 3.93 1m5yA1 GLU 408 HB2 -0.03 0.01 0.18 -0.04 2.09 2.20 1m5yA1 GLU 408 HB3 -0.01 0.08 0.18 -0.04 1.99 2.19 1m5yA1 GLU 408 HG2 -0.00 0.04 -0.06 -0.04 2.34 2.28 1m5yA1 GLU 408 HG3 0.02 -0.07 0.06 -0.04 2.34 2.31 1m5yA1 GLU 409 H -0.05 0.66 -0.07 -0.55 8.60 8.60 1m5yA1 GLU 409 HA -0.02 -0.04 0.33 -0.75 4.29 3.81 1m5yA1 GLU 409 HB2 -0.20 0.08 0.04 -0.04 2.09 1.97 1m5yA1 GLU 409 HB3 -0.18 0.02 -0.11 -0.04 1.99 1.68 1m5yA1 GLU 409 HG2 -0.05 -0.03 0.01 -0.04 2.34 2.23 1m5yA1 GLU 409 HG3 -0.08 0.00 -0.19 -0.04 2.34 2.04 1m5yA1 ALA 410 H -0.24 0.75 -0.06 -0.55 8.40 8.30 1m5yA1 ALA 410 HA -0.04 -0.03 0.38 -0.75 4.34 3.90 1m5yA1 ALA 410 HB3 -0.14 0.03 0.11 -0.04 1.41 1.36 1m5yA1 ALA 411 H 0.05 0.48 -0.28 -0.55 8.40 8.10 1m5yA1 ALA 411 HA 0.09 -0.01 0.44 -0.75 4.34 4.11 1m5yA1 ALA 411 HB3 0.09 0.02 0.11 -0.04 1.41 1.58 1m5yA1 SER 412 H 0.06 0.54 0.09 -0.55 8.46 8.60 1m5yA1 SER 412 HA 0.03 0.01 0.43 -0.75 4.49 4.21 1m5yA1 SER 412 HB2 0.04 -0.07 0.04 -0.04 3.95 3.92 1m5yA1 SER 412 HB3 0.03 -0.01 0.07 -0.04 3.93 3.99 1m5yA1 TRP 413 H 0.21 0.85 -0.18 -0.55 7.97 8.31 1m5yA1 TRP 413 HA -0.03 -0.03 0.33 -0.75 4.62 4.13 1m5yA1 TRP 413 HB2 -0.08 0.06 0.02 -0.04 3.23 3.19 1m5yA1 TRP 413 HB3 -0.07 0.14 0.12 -0.04 3.23 3.38 1m5yA1 TRP 413 HD1 -0.03 -0.01 -0.00 -0.04 7.22 7.13 1m5yA1 TRP 413 HE1 -0.02 -0.01 -0.05 -0.04 10.20 10.08 1m5yA1 TRP 413 HE3 -0.04 0.09 -0.00 -0.04 7.59 7.59 1m5yA1 TRP 413 HZ2 -0.01 -0.01 -0.08 -0.04 7.44 7.30 1m5yA1 TRP 413 HZ3 -0.01 -0.02 0.01 -0.04 7.13 7.07 1m5yA1 TRP 413 HH2 -0.00 -0.02 -0.12 -0.04 7.19 7.01 1m5yA1 MET 414 H 0.11 0.55 -0.10 -0.55 8.47 8.48 1m5yA1 MET 414 HA -0.56 -0.05 0.50 -0.75 4.52 3.65 1m5yA1 MET 414 HB2 -0.02 0.13 0.18 -0.04 2.15 2.40 1m5yA1 MET 414 HB3 -0.13 -0.06 0.04 -0.04 2.03 1.84 1m5yA1 MET 414 HG2 -0.17 -0.09 0.03 -0.04 2.63 2.35 1m5yA1 MET 414 HG3 0.19 0.30 0.14 -0.04 2.56 3.15 1m5yA1 MET 414 HE3 0.10 0.01 -0.04 -0.04 2.10 2.13 1m5yA1 GLN 415 H -0.03 0.69 0.00 -0.55 8.47 8.59 1m5yA1 GLN 415 HA -0.05 -0.04 0.32 -0.75 4.36 3.84 1m5yA1 GLN 415 HB2 -0.00 0.09 0.13 -0.04 2.15 2.32 1m5yA1 GLN 415 HB3 -0.01 0.10 0.21 -0.04 2.02 2.28 1m5yA1 GLN 415 HG2 -0.01 -0.03 -0.04 -0.04 2.40 2.27 1m5yA1 GLN 415 HG3 -0.00 0.11 -0.06 -0.04 2.39 2.39 1m5yA1 GLN 415 HE21 -0.02 -0.03 -0.04 -0.04 6.97 6.83 1m5yA1 GLN 415 HE22 -0.02 0.02 -0.06 -0.04 7.69 7.60 1m5yA1 GLU 416 H -0.07 0.85 -0.22 -0.55 8.60 8.61 1m5yA1 GLU 416 HA -0.06 -0.06 0.44 -0.75 4.29 3.86 1m5yA1 GLU 416 HB2 -0.06 0.15 0.18 -0.04 2.09 2.32 1m5yA1 GLU 416 HB3 -0.04 -0.07 -0.01 -0.04 1.99 1.83 1m5yA1 GLU 416 HG2 -0.01 -0.10 0.02 -0.04 2.34 2.22 1m5yA1 GLU 416 HG3 0.00 0.11 0.04 -0.04 2.34 2.45 1m5yA1 GLN 417 H -0.41 0.82 0.18 -0.55 8.47 8.51 1m5yA1 GLN 417 HA -0.22 -0.05 0.37 -0.75 4.36 3.70 1m5yA1 GLN 417 HB2 -0.68 0.04 0.23 -0.04 2.15 1.69 1m5yA1 GLN 417 HB3 -0.42 -0.08 -0.03 -0.04 2.02 1.44 1m5yA1 GLN 417 HG2 -1.32 0.16 0.05 -0.04 2.40 1.24 1m5yA1 GLN 417 HG3 -1.20 -0.06 -0.03 -0.04 2.39 1.05 1m5yA1 GLN 417 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 1m5yA1 GLN 417 HE22 -0.04 0.04 -0.02 -0.04 7.69 7.62 1m5yA1 ARG 418 H -0.22 0.65 -0.09 -0.55 8.46 8.25 1m5yA1 ARG 418 HA -0.11 -0.07 0.35 -0.75 4.34 3.75 1m5yA1 ARG 418 HB2 -0.12 -0.08 0.04 -0.04 1.90 1.70 1m5yA1 ARG 418 HB3 -0.10 0.18 0.07 -0.04 1.80 1.90 1m5yA1 ARG 418 HG2 -0.06 -0.02 -0.06 -0.04 1.67 1.48 1m5yA1 ARG 418 HG3 -0.06 0.05 -0.34 -0.04 1.67 1.28 1m5yA1 ARG 418 HD2 -0.08 -0.04 -0.00 -0.04 3.22 3.06 1m5yA1 ARG 418 HD3 -0.07 -0.03 -0.05 -0.04 3.22 3.03 1m5yA1 ALA 419 H -0.08 0.57 -0.08 -0.55 8.40 8.26 1m5yA1 ALA 419 HA -0.03 -0.05 0.38 -0.75 4.34 3.89 1m5yA1 ALA 419 HB3 -0.03 -0.02 0.15 -0.04 1.41 1.47 1m5yA1 SER 420 H -0.06 0.62 -0.10 -0.55 8.46 8.39 1m5yA1 SER 420 HA -0.01 0.07 0.68 -0.75 4.49 4.47 1m5yA1 SER 420 HB2 -0.01 -0.11 0.11 -0.04 3.95 3.90 1m5yA1 SER 420 HB3 -0.02 -0.07 0.06 -0.04 3.93 3.86 1m5yA1 ALA 421 H -0.04 0.42 -0.24 -0.55 8.40 7.98 1m5yA1 ALA 421 HA 0.01 -0.02 0.47 -0.75 4.34 4.05 1m5yA1 ALA 421 HB3 -0.04 0.01 0.03 -0.04 1.41 1.37 1m5yA1 TYR 422 H 0.13 0.04 0.17 -0.55 8.29 8.08 1m5yA1 TYR 422 HA -0.02 0.17 0.69 -0.75 4.56 4.64 1m5yA1 TYR 422 HB2 -0.01 0.06 0.14 -0.04 3.06 3.21 1m5yA1 TYR 422 HB3 -0.02 -0.17 0.30 -0.04 2.98 3.06 1m5yA1 TYR 422 HD2 -0.01 0.06 0.05 -0.04 7.15 7.21 1m5yA1 TYR 422 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 1m5yA1 VAL 423 H -0.06 0.34 0.17 -0.55 8.24 8.13 1m5yA1 VAL 423 HA -0.26 0.41 1.21 -0.75 4.13 4.74 1m5yA1 VAL 423 HB -0.08 0.03 -0.18 -0.04 2.12 1.84 1m5yA1 VAL 423 HG13 -0.06 -0.00 -0.06 -0.04 0.97 0.82 1m5yA1 VAL 423 HG23 -0.09 -0.03 -0.07 -0.04 0.95 0.72 1m5yA1 LYS 424 H -0.23 0.64 0.26 -0.55 8.42 8.53 1m5yA1 LYS 424 HA -0.11 0.16 0.85 -0.75 4.32 4.47 1m5yA1 LYS 424 HB2 -0.25 -0.08 0.16 -0.04 1.87 1.67 1m5yA1 LYS 424 HB3 -0.10 -0.01 -0.01 -0.04 1.79 1.63 1m5yA1 LYS 424 HG2 -0.42 0.05 -0.44 -0.04 1.46 0.61 1m5yA1 LYS 424 HG3 -0.16 -0.03 -0.08 -0.04 1.46 1.15 1m5yA1 LYS 424 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 1m5yA1 LYS 424 HD3 -0.05 0.09 0.13 -0.04 1.68 1.81 1m5yA1 LYS 424 HE2 0.13 0.06 -0.01 -0.04 2.99 3.13 1m5yA1 LYS 424 HE3 0.15 -0.04 -0.03 -0.04 2.99 3.03 1m5yA1 ILE 425 H -0.05 0.21 0.08 -0.55 8.25 7.94 1m5yA1 ILE 425 HA -0.05 0.12 0.92 -0.75 4.18 4.43 1m5yA1 ILE 425 HB -0.02 -0.02 0.14 -0.04 1.89 1.95 1m5yA1 ILE 425 HG12 -0.00 0.02 -0.04 -0.04 1.49 1.43 1m5yA1 ILE 425 HG13 -0.03 0.03 -0.03 -0.04 1.21 1.13 1m5yA1 ILE 425 HG23 -0.01 0.01 -0.19 -0.04 0.93 0.70 1m5yA1 ILE 425 HD13 -0.04 -0.03 -0.16 -0.04 0.88 0.60 1m5yA1 LEU 426 H -0.03 0.44 0.25 -0.55 8.37 8.48 1m5yA1 LEU 426 HA -0.02 -0.01 0.51 -0.75 4.35 4.08 1m5yA1 LEU 426 HB2 -0.02 0.14 0.16 -0.04 1.64 1.88 1m5yA1 LEU 426 HB3 -0.01 -0.07 0.03 -0.04 1.64 1.54 1m5yA1 LEU 426 HG -0.03 -0.02 -0.16 -0.04 1.64 1.39 1m5yA1 LEU 426 HD13 -0.02 0.10 -0.00 -0.04 0.93 0.97 1m5yA1 LEU 426 HD23 -0.02 -0.02 -0.16 -0.04 0.89 0.65 1m5yA1 SER 427 H -0.01 0.15 0.13 -0.55 8.46 8.18 1m5yA1 SER 427 HA -0.01 0.14 0.29 -0.75 4.49 4.15 1m5yA1 SER 427 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.98 1m5yA1 SER 427 HB3 -0.01 0.04 0.07 -0.04 3.93 3.99