============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 4 0.840 47.460 59.238 22.462 -99.200 -91.000 PHE 7 1.000 41.580 51.544 28.787 -99.200 -91.000 HIS 13 0.900 29.622 45.507 17.283 -99.200 -91.000 PHE 18 1.000 35.799 56.014 10.169 -99.200 -91.000 HIS 20 0.900 40.121 59.677 19.059 -99.200 -91.000 PHE 23 1.000 38.936 63.548 15.233 -99.200 -91.000 HIS 31 0.900 45.271 60.115 18.430 -99.200 -91.000 TYR 33 0.840 41.305 56.261 20.397 -99.200 -91.000 PHE 43 1.000 38.482 51.848 33.921 -99.200 -91.000 PHE 50 1.000 46.403 52.833 27.246 -99.200 -91.000 PHE 51 1.000 46.927 56.240 31.034 -99.200 -91.000 PHE 64 1.000 34.746 49.731 32.627 -99.200 -91.000 PHE 69 1.000 35.417 62.884 39.678 -99.200 -91.000 PHE 115 1.000 18.968 71.251 16.412 -99.200 -91.000 PHE 162 1.000 26.606 72.088 38.707 -99.200 -91.000 HIS 164 0.900 27.311 78.550 41.955 -99.200 -91.000 HIS 179 0.900 6.742 74.386 34.307 -99.200 -91.000 PHE 181 1.000 10.714 72.793 29.195 -99.200 -91.000 HIS 205 0.900 6.890 74.514 21.129 -99.200 -91.000 TYR 209 0.840 16.068 75.093 17.409 -99.200 -91.000 TYR 211 0.840 22.201 66.853 20.100 -99.200 -91.000 PHE 214 1.000 20.784 54.911 21.444 -99.200 -91.000 TYR 215 0.840 25.975 57.313 18.519 -99.200 -91.000 PHE 222 1.000 13.939 62.844 22.912 -99.200 -91.000 TRP 225 1.040 6.966 60.277 22.356 -99.200 -91.000 TRP6 225 1.020 7.379 62.396 23.295 -99.200 -91.000 HIS 247 0.900 36.649 70.792 21.739 -99.200 -91.000 PHE 249 1.000 44.421 64.529 17.219 -99.200 -91.000 TRP 252 1.040 44.662 62.562 25.032 -99.200 -91.000 TRP6 252 1.020 43.184 61.158 23.894 -99.200 -91.000 HIS 253 0.900 48.213 63.652 19.721 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nytD1 MET 1 HA -0.07 -0.09 0.17 -0.75 4.52 3.78 1nytD1 MET 1 HB2 -0.07 -0.03 0.01 -0.04 2.15 2.03 1nytD1 MET 1 HB3 -0.07 -0.03 0.01 -0.04 2.03 1.89 1nytD1 MET 1 HG2 -0.16 -0.01 -0.14 -0.04 2.63 2.27 1nytD1 MET 1 HG3 -0.13 0.08 -0.10 -0.04 2.56 2.37 1nytD1 MET 1 HE3 -0.30 0.10 -0.42 -0.04 2.10 1.44 1nytD1 GLU 2 H -0.05 0.12 0.04 -0.55 8.60 8.17 1nytD1 GLU 2 HA -0.05 0.17 0.91 -0.75 4.29 4.57 1nytD1 GLU 2 HB2 0.02 -0.04 0.04 -0.04 2.09 2.06 1nytD1 GLU 2 HB3 -0.03 0.07 -0.01 -0.04 1.99 1.98 1nytD1 GLU 2 HG2 -0.02 0.05 -0.28 -0.04 2.34 2.04 1nytD1 GLU 2 HG3 -0.03 -0.12 -0.03 -0.04 2.34 2.12 1nytD1 THR 3 H -0.09 0.18 0.14 -0.55 8.28 7.96 1nytD1 THR 3 HA -0.45 0.11 0.48 -0.75 4.39 3.78 1nytD1 THR 3 HB -0.07 0.04 0.12 -0.04 4.32 4.37 1nytD1 THR 3 HG23 -0.50 0.02 0.07 -0.04 1.22 0.77 1nytD1 TYR 4 H -0.07 0.35 0.07 -0.55 8.29 8.08 1nytD1 TYR 4 HA -0.24 0.45 0.92 -0.75 4.56 4.93 1nytD1 TYR 4 HB2 -0.33 0.04 -0.08 -0.04 3.06 2.65 1nytD1 TYR 4 HB3 -0.54 -0.09 -0.04 -0.04 2.98 2.27 1nytD1 TYR 4 HD2 -1.00 -0.01 -0.10 -0.04 7.15 6.00 1nytD1 TYR 4 HE2 -0.53 0.04 -0.11 -0.04 6.85 6.22 1nytD1 ALA 5 H -0.40 0.40 0.27 -0.55 8.40 8.13 1nytD1 ALA 5 HA -0.90 0.15 0.43 -0.75 4.34 3.27 1nytD1 ALA 5 HB3 -0.48 0.02 -0.28 -0.04 1.41 0.63 1nytD1 VAL 6 H -0.26 0.55 0.26 -0.55 8.24 8.25 1nytD1 VAL 6 HA 0.18 0.19 0.99 -0.75 4.13 4.73 1nytD1 VAL 6 HB 0.39 -0.02 0.05 -0.04 2.12 2.50 1nytD1 VAL 6 HG13 0.16 0.02 0.07 -0.04 0.97 1.18 1nytD1 VAL 6 HG23 0.23 -0.02 -0.17 -0.04 0.95 0.95 1nytD1 PHE 7 H 0.38 0.64 0.31 -0.55 8.34 9.12 1nytD1 PHE 7 HA 0.04 0.27 0.95 -0.75 4.62 5.13 1nytD1 PHE 7 HB2 0.22 0.01 0.22 -0.04 3.15 3.55 1nytD1 PHE 7 HB3 0.27 -0.05 -0.00 -0.04 3.06 3.24 1nytD1 PHE 7 HD2 -0.08 0.02 -0.15 -0.04 7.28 7.03 1nytD1 PHE 7 HE2 -0.78 0.03 -0.27 -0.04 7.38 6.32 1nytD1 PHE 7 HZ -0.77 0.07 -0.12 -0.04 7.32 6.46 1nytD1 GLY 8 H 0.19 0.58 0.37 -0.55 8.43 9.02 1nytD1 GLY 8 HA2 0.35 0.06 0.32 -0.51 4.01 4.24 1nytD1 GLY 8 HA3 0.15 0.07 0.37 -0.51 4.01 4.10 1nytD1 ASN 9 H -0.03 0.32 0.08 -0.55 8.53 8.36 1nytD1 ASN 9 HA 0.06 -0.10 0.51 -0.75 4.76 4.48 1nytD1 ASN 9 HB2 0.26 0.33 -0.15 -0.04 2.88 3.28 1nytD1 ASN 9 HB3 0.04 -0.06 0.13 -0.04 2.79 2.86 1nytD1 ASN 9 HD21 0.07 -0.07 -0.04 -0.04 7.03 6.96 1nytD1 ASN 9 HD22 0.16 0.39 -0.04 -0.04 7.74 8.21 1nytD1 PRO 10 HA 0.01 0.10 0.35 -0.51 4.44 4.39 1nytD1 PRO 10 HB2 -0.04 -0.11 0.02 -0.04 2.28 2.11 1nytD1 PRO 10 HB3 -0.02 0.09 0.12 -0.04 2.02 2.16 1nytD1 PRO 10 HG2 0.02 0.01 -0.01 -0.04 2.03 2.01 1nytD1 PRO 10 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 1nytD1 PRO 10 HD2 -0.01 0.10 0.33 -0.04 3.68 4.06 1nytD1 PRO 10 HD3 -0.01 0.12 0.24 -0.04 3.65 3.96 1nytD1 ILE 11 H -0.03 0.04 0.15 -0.55 8.25 7.87 1nytD1 ILE 11 HA 0.04 0.14 0.59 -0.75 4.18 4.20 1nytD1 ILE 11 HB 0.05 0.12 -0.49 -0.04 1.89 1.53 1nytD1 ILE 11 HG12 0.02 0.12 -0.14 -0.04 1.49 1.46 1nytD1 ILE 11 HG13 0.05 -0.05 0.04 -0.04 1.21 1.21 1nytD1 ILE 11 HG23 -0.02 0.00 -0.33 -0.04 0.93 0.55 1nytD1 ILE 11 HD13 0.10 -0.02 -0.13 -0.04 0.88 0.79 1nytD1 ALA 12 H -0.12 0.05 0.13 -0.55 8.40 7.91 1nytD1 ALA 12 HA -0.04 0.14 0.05 -0.75 4.34 3.73 1nytD1 ALA 12 HB3 -0.18 0.03 0.08 -0.04 1.41 1.30 1nytD1 HIS 13 H -0.07 -0.06 -0.37 -0.55 8.41 7.37 1nytD1 HIS 13 HA 0.03 0.26 0.78 -0.75 4.63 4.94 1nytD1 HIS 13 HB2 0.03 -0.06 -0.10 -0.04 3.26 3.09 1nytD1 HIS 13 HB3 0.03 0.04 0.05 -0.04 3.20 3.27 1nytD1 HIS 13 HD2 0.02 -0.01 -0.04 -0.04 6.97 6.89 1nytD1 HIS 13 HE1 0.01 0.04 -0.05 -0.04 7.75 7.71 1nytD1 SER 14 H 0.09 0.40 -0.20 -0.55 8.46 8.21 1nytD1 SER 14 HA 0.14 -0.04 0.28 -0.75 4.49 4.11 1nytD1 SER 14 HB2 0.11 0.05 0.12 -0.04 3.95 4.19 1nytD1 SER 14 HB3 0.12 0.11 0.06 -0.04 3.93 4.18 1nytD1 LYS 15 H 0.13 0.09 0.16 -0.55 8.42 8.25 1nytD1 LYS 15 HA 0.09 0.24 0.66 -0.75 4.32 4.56 1nytD1 LYS 15 HB2 0.06 -0.04 0.01 -0.04 1.87 1.86 1nytD1 LYS 15 HB3 0.05 0.01 0.10 -0.04 1.79 1.91 1nytD1 LYS 15 HG2 0.10 -0.03 0.04 -0.04 1.46 1.53 1nytD1 LYS 15 HG3 0.02 -0.02 -0.00 -0.04 1.46 1.42 1nytD1 LYS 15 HD2 -0.07 -0.02 0.01 -0.04 1.69 1.56 1nytD1 LYS 15 HD3 0.01 0.15 -0.10 -0.04 1.68 1.70 1nytD1 LYS 15 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.92 1nytD1 LYS 15 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.84 1nytD1 SER 16 H 0.17 0.02 -0.23 -0.55 8.46 7.87 1nytD1 SER 16 HA 0.12 0.04 0.27 -0.75 4.49 4.17 1nytD1 SER 16 HB2 0.29 0.02 0.04 -0.04 3.95 4.27 1nytD1 SER 16 HB3 0.31 0.06 -0.07 -0.04 3.93 4.18 1nytD1 PRO 17 HA 0.15 0.10 0.40 -0.51 4.44 4.58 1nytD1 PRO 17 HB2 0.16 0.03 -0.02 -0.04 2.28 2.41 1nytD1 PRO 17 HB3 0.21 0.22 0.06 -0.04 2.02 2.47 1nytD1 PRO 17 HG2 0.16 0.06 -0.10 -0.04 2.03 2.10 1nytD1 PRO 17 HG3 0.33 0.16 -0.16 -0.04 2.03 2.32 1nytD1 PRO 17 HD2 0.17 0.28 -0.28 -0.04 3.68 3.81 1nytD1 PRO 17 HD3 0.26 -0.04 -0.02 -0.04 3.65 3.81 1nytD1 PHE 18 H 0.21 0.18 -0.37 -0.55 8.34 7.81 1nytD1 PHE 18 HA -0.02 0.07 0.36 -0.75 4.62 4.28 1nytD1 PHE 18 HB2 -0.01 0.02 0.06 -0.04 3.15 3.18 1nytD1 PHE 18 HB3 -0.04 0.11 0.13 -0.04 3.06 3.22 1nytD1 PHE 18 HD2 -0.06 0.00 -0.07 -0.04 7.28 7.10 1nytD1 PHE 18 HE2 -0.06 0.01 -0.05 -0.04 7.38 7.24 1nytD1 PHE 18 HZ -0.05 0.01 -0.05 -0.04 7.32 7.19 1nytD1 ILE 19 H 0.02 0.48 -0.05 -0.55 8.25 8.14 1nytD1 ILE 19 HA -0.54 0.01 0.36 -0.75 4.18 3.25 1nytD1 ILE 19 HB -0.22 0.06 0.13 -0.04 1.89 1.82 1nytD1 ILE 19 HG12 -0.13 -0.03 -0.03 -0.04 1.49 1.25 1nytD1 ILE 19 HG13 0.06 0.08 0.03 -0.04 1.21 1.34 1nytD1 ILE 19 HG23 -0.85 -0.01 -0.15 -0.04 0.93 -0.13 1nytD1 ILE 19 HD13 -0.03 -0.04 -0.20 -0.04 0.88 0.58 1nytD1 HIS 20 H -0.21 0.64 -0.11 -0.55 8.41 8.19 1nytD1 HIS 20 HA -0.18 -0.01 0.40 -0.75 4.63 4.08 1nytD1 HIS 20 HB2 -0.60 0.12 0.08 -0.04 3.26 2.82 1nytD1 HIS 20 HB3 0.04 0.05 -0.02 -0.04 3.20 3.23 1nytD1 HIS 20 HD2 -0.41 0.09 -0.01 -0.04 6.97 6.59 1nytD1 HIS 20 HE1 0.50 0.03 -0.05 -0.04 7.75 8.18 1nytD1 GLN 21 H -0.12 0.49 -0.21 -0.55 8.47 8.09 1nytD1 GLN 21 HA 0.05 0.05 0.51 -0.75 4.36 4.22 1nytD1 GLN 21 HB2 0.00 0.04 0.15 -0.04 2.15 2.30 1nytD1 GLN 21 HB3 -0.17 0.11 0.20 -0.04 2.02 2.12 1nytD1 GLN 21 HG2 -0.08 -0.03 -0.21 -0.04 2.40 2.04 1nytD1 GLN 21 HG3 0.00 -0.02 0.05 -0.04 2.39 2.37 1nytD1 GLN 21 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.93 1nytD1 GLN 21 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.66 1nytD1 GLN 22 H -0.47 0.52 -0.12 -0.55 8.47 7.85 1nytD1 GLN 22 HA -0.21 0.02 0.46 -0.75 4.36 3.87 1nytD1 GLN 22 HB2 -0.51 0.10 0.14 -0.04 2.15 1.83 1nytD1 GLN 22 HB3 -0.26 -0.08 0.03 -0.04 2.02 1.67 1nytD1 GLN 22 HG2 -1.19 0.39 0.10 -0.04 2.40 1.66 1nytD1 GLN 22 HG3 -0.84 -0.09 -0.01 -0.04 2.39 1.42 1nytD1 GLN 22 HE21 -0.18 -0.01 -0.06 -0.04 6.97 6.69 1nytD1 GLN 22 HE22 -0.64 0.07 -0.02 -0.04 7.69 7.07 1nytD1 PHE 23 H -0.36 0.46 -0.14 -0.55 8.34 7.75 1nytD1 PHE 23 HA -0.32 -0.03 0.43 -0.75 4.62 3.94 1nytD1 PHE 23 HB2 -0.30 0.18 0.12 -0.04 3.15 3.11 1nytD1 PHE 23 HB3 -1.08 -0.02 -0.06 -0.04 3.06 1.87 1nytD1 PHE 23 HD2 -0.30 -0.00 -0.08 -0.04 7.28 6.85 1nytD1 PHE 23 HE2 -0.29 -0.06 -0.32 -0.04 7.38 6.67 1nytD1 PHE 23 HZ -0.19 0.08 -0.05 -0.04 7.32 7.12 1nytD1 ALA 24 H 0.12 0.53 -0.15 -0.55 8.40 8.35 1nytD1 ALA 24 HA 0.16 0.04 0.41 -0.75 4.34 4.19 1nytD1 ALA 24 HB3 0.21 0.05 0.16 -0.04 1.41 1.79 1nytD1 GLN 25 H -0.01 0.49 -0.19 -0.55 8.47 8.22 1nytD1 GLN 25 HA 0.00 0.02 0.45 -0.75 4.36 4.08 1nytD1 GLN 25 HB2 -0.05 0.08 0.18 -0.04 2.15 2.32 1nytD1 GLN 25 HB3 -0.02 -0.05 0.02 -0.04 2.02 1.93 1nytD1 GLN 25 HG2 0.00 -0.04 0.01 -0.04 2.40 2.33 1nytD1 GLN 25 HG3 -0.01 0.16 0.08 -0.04 2.39 2.58 1nytD1 GLN 25 HE21 -0.00 -0.04 -0.03 -0.04 6.97 6.86 1nytD1 GLN 25 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 1nytD1 GLN 26 H -0.04 0.52 -0.08 -0.55 8.47 8.32 1nytD1 GLN 26 HA -0.04 0.01 0.41 -0.75 4.36 3.99 1nytD1 GLN 26 HB2 -0.05 -0.00 0.13 -0.04 2.15 2.19 1nytD1 GLN 26 HB3 -0.08 0.07 0.18 -0.04 2.02 2.15 1nytD1 GLN 26 HG2 -0.05 0.04 0.02 -0.04 2.40 2.36 1nytD1 GLN 26 HG3 -0.05 -0.08 0.04 -0.04 2.39 2.26 1nytD1 GLN 26 HE21 -0.11 0.00 -0.04 -0.04 6.97 6.78 1nytD1 GLN 26 HE22 -0.07 0.05 -0.09 -0.04 7.69 7.53 1nytD1 LEU 27 H -0.07 0.50 -0.15 -0.55 8.37 8.11 1nytD1 LEU 27 HA -0.04 0.09 0.58 -0.75 4.35 4.23 1nytD1 LEU 27 HB2 -0.05 0.07 -0.03 -0.04 1.64 1.58 1nytD1 LEU 27 HB3 -0.01 -0.01 -0.07 -0.04 1.64 1.52 1nytD1 LEU 27 HG -0.19 -0.10 -0.08 -0.04 1.64 1.23 1nytD1 LEU 27 HD13 -0.34 -0.01 -0.25 -0.04 0.93 0.29 1nytD1 LEU 27 HD23 -0.08 0.01 -0.10 -0.04 0.89 0.68 1nytD1 ASN 28 H -0.00 0.24 -0.39 -0.55 8.53 7.83 1nytD1 ASN 28 HA 0.02 0.04 0.31 -0.75 4.76 4.38 1nytD1 ASN 28 HB2 0.00 0.03 -0.10 -0.04 2.88 2.78 1nytD1 ASN 28 HB3 0.01 0.11 0.17 -0.04 2.79 3.03 1nytD1 ASN 28 HD21 0.01 -0.07 0.02 -0.04 7.03 6.95 1nytD1 ASN 28 HD22 0.01 0.01 0.04 -0.04 7.74 7.75 1nytD1 ILE 29 H 0.05 0.39 0.03 -0.55 8.25 8.17 1nytD1 ILE 29 HA 0.02 0.11 0.70 -0.75 4.18 4.25 1nytD1 ILE 29 HB 0.14 -0.06 -0.06 -0.04 1.89 1.87 1nytD1 ILE 29 HG12 0.03 0.03 -0.06 -0.04 1.49 1.44 1nytD1 ILE 29 HG13 0.04 0.11 -0.62 -0.04 1.21 0.70 1nytD1 ILE 29 HG23 -0.27 0.02 -0.19 -0.04 0.93 0.45 1nytD1 ILE 29 HD13 0.12 -0.01 -0.14 -0.04 0.88 0.82 1nytD1 GLU 30 H 0.03 0.14 0.06 -0.55 8.60 8.28 1nytD1 GLU 30 HA 0.08 0.01 0.50 -0.75 4.29 4.13 1nytD1 GLU 30 HB2 0.05 0.00 0.09 -0.04 2.09 2.20 1nytD1 GLU 30 HB3 0.07 0.03 0.12 -0.04 1.99 2.17 1nytD1 GLU 30 HG2 0.10 0.00 -0.16 -0.04 2.34 2.24 1nytD1 GLU 30 HG3 0.07 0.00 0.02 -0.04 2.34 2.39 1nytD1 HIS 31 H 0.16 0.08 0.02 -0.55 8.41 8.13 1nytD1 HIS 31 HA 0.13 0.15 0.62 -0.75 4.63 4.77 1nytD1 HIS 31 HB2 -0.08 0.11 -0.42 -0.04 3.26 2.83 1nytD1 HIS 31 HB3 0.19 -0.02 0.08 -0.04 3.20 3.41 1nytD1 HIS 31 HD2 0.45 0.11 -0.03 -0.04 6.97 7.45 1nytD1 HIS 31 HE1 -0.15 -0.03 -0.14 -0.04 7.75 7.39 1nytD1 PRO 32 HA 0.07 0.07 0.56 -0.51 4.44 4.63 1nytD1 PRO 32 HB2 0.03 -0.12 0.16 -0.04 2.28 2.31 1nytD1 PRO 32 HB3 0.04 0.09 0.12 -0.04 2.02 2.23 1nytD1 PRO 32 HG2 0.05 0.01 0.13 -0.04 2.03 2.18 1nytD1 PRO 32 HG3 0.06 0.08 0.07 -0.04 2.03 2.20 1nytD1 PRO 32 HD2 0.27 0.14 0.08 -0.04 3.68 4.13 1nytD1 PRO 32 HD3 0.15 0.08 -0.11 -0.04 3.65 3.73 1nytD1 TYR 33 H 0.12 0.21 0.16 -0.55 8.29 8.24 1nytD1 TYR 33 HA -0.05 0.31 0.82 -0.75 4.56 4.90 1nytD1 TYR 33 HB2 -0.33 0.10 -0.29 -0.04 3.06 2.50 1nytD1 TYR 33 HB3 0.01 -0.01 0.09 -0.04 2.98 3.02 1nytD1 TYR 33 HD2 -0.13 0.03 -0.28 -0.04 7.15 6.73 1nytD1 TYR 33 HE2 0.04 -0.05 -0.20 -0.04 6.85 6.61 1nytD1 GLY 34 H -0.18 0.62 0.30 -0.55 8.43 8.62 1nytD1 GLY 34 HA2 0.05 0.21 0.88 -0.51 4.01 4.63 1nytD1 GLY 34 HA3 -0.05 0.03 0.38 -0.51 4.01 3.86 1nytD1 ARG 35 H -0.08 0.31 0.19 -0.55 8.46 8.33 1nytD1 ARG 35 HA -0.14 0.18 0.94 -0.75 4.34 4.57 1nytD1 ARG 35 HB2 -0.00 0.01 0.06 -0.04 1.90 1.93 1nytD1 ARG 35 HB3 0.04 0.01 -0.23 -0.04 1.80 1.58 1nytD1 ARG 35 HG2 -0.02 -0.00 0.05 -0.04 1.67 1.66 1nytD1 ARG 35 HG3 -0.04 -0.05 -0.20 -0.04 1.67 1.34 1nytD1 ARG 35 HD2 0.00 -0.05 -0.10 -0.04 3.22 3.03 1nytD1 ARG 35 HD3 0.02 0.10 -0.14 -0.04 3.22 3.16 1nytD1 VAL 36 H -0.33 0.78 0.30 -0.55 8.24 8.44 1nytD1 VAL 36 HA -0.26 0.17 0.90 -0.75 4.13 4.19 1nytD1 VAL 36 HB -1.59 -0.04 0.04 -0.04 2.12 0.48 1nytD1 VAL 36 HG13 -0.39 -0.00 -0.25 -0.04 0.97 0.28 1nytD1 VAL 36 HG23 -0.65 0.01 -0.22 -0.04 0.95 0.04 1nytD1 LEU 37 H -0.10 0.22 0.03 -0.55 8.37 7.97 1nytD1 LEU 37 HA 0.02 0.24 0.76 -0.75 4.35 4.62 1nytD1 LEU 37 HB2 -0.02 -0.06 0.07 -0.04 1.64 1.59 1nytD1 LEU 37 HB3 -0.02 0.04 0.19 -0.04 1.64 1.80 1nytD1 LEU 37 HG 0.03 0.02 -0.20 -0.04 1.64 1.45 1nytD1 LEU 37 HD13 0.04 0.02 0.07 -0.04 0.93 1.02 1nytD1 LEU 37 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.86 1nytD1 ALA 38 H 0.17 0.32 0.11 -0.55 8.40 8.45 1nytD1 ALA 38 HA 0.06 0.20 0.76 -0.75 4.34 4.60 1nytD1 ALA 38 HB3 0.11 -0.02 -0.06 -0.04 1.41 1.40 1nytD1 PRO 39 HA 0.11 0.07 0.43 -0.51 4.44 4.54 1nytD1 PRO 39 HB2 0.08 -0.16 -0.07 -0.04 2.28 2.08 1nytD1 PRO 39 HB3 0.06 0.07 0.05 -0.04 2.02 2.16 1nytD1 PRO 39 HG2 0.04 0.07 0.03 -0.04 2.03 2.13 1nytD1 PRO 39 HG3 0.04 0.11 0.05 -0.04 2.03 2.19 1nytD1 PRO 39 HD2 0.05 0.08 0.09 -0.04 3.68 3.85 1nytD1 PRO 39 HD3 0.04 0.38 0.24 -0.04 3.65 4.27 1nytD1 ILE 40 H 0.14 0.17 0.15 -0.55 8.25 8.16 1nytD1 ILE 40 HA 0.33 0.10 0.39 -0.75 4.18 4.25 1nytD1 ILE 40 HB 0.08 -0.02 0.10 -0.04 1.89 2.01 1nytD1 ILE 40 HG12 0.08 -0.04 0.14 -0.04 1.49 1.63 1nytD1 ILE 40 HG13 0.03 0.03 0.07 -0.04 1.21 1.30 1nytD1 ILE 40 HG23 0.06 0.01 -0.01 -0.04 0.93 0.94 1nytD1 ILE 40 HD13 0.01 0.02 0.06 -0.04 0.88 0.93 1nytD1 ASN 41 H 0.11 0.04 -0.46 -0.55 8.53 7.67 1nytD1 ASN 41 HA 0.12 0.20 0.68 -0.75 4.76 5.01 1nytD1 ASN 41 HB2 0.06 0.05 0.09 -0.04 2.88 3.04 1nytD1 ASN 41 HB3 0.07 0.00 -0.04 -0.04 2.79 2.77 1nytD1 ASN 41 HD21 0.03 0.03 -0.01 -0.04 7.03 7.04 1nytD1 ASN 41 HD22 0.04 0.02 0.02 -0.04 7.74 7.78 1nytD1 ASP 42 H 0.11 0.47 -0.31 -0.55 8.40 8.12 1nytD1 ASP 42 HA 0.04 0.13 0.50 -0.75 4.63 4.55 1nytD1 ASP 42 HB2 0.04 0.03 -0.29 -0.04 2.71 2.45 1nytD1 ASP 42 HB3 0.03 0.02 0.05 -0.04 2.70 2.77 1nytD1 PHE 43 H 0.12 0.23 -0.03 -0.55 8.34 8.10 1nytD1 PHE 43 HA -0.29 0.09 0.34 -0.75 4.62 4.00 1nytD1 PHE 43 HB2 -1.14 0.12 0.03 -0.04 3.15 2.11 1nytD1 PHE 43 HB3 -0.24 -0.01 0.09 -0.04 3.06 2.86 1nytD1 PHE 43 HD2 -0.40 -0.01 -0.09 -0.04 7.28 6.74 1nytD1 PHE 43 HE2 -0.15 0.02 -0.19 -0.04 7.38 7.02 1nytD1 PHE 43 HZ -0.15 0.04 -0.12 -0.04 7.32 7.04 1nytD1 ILE 44 H -0.01 0.13 -0.13 -0.55 8.25 7.68 1nytD1 ILE 44 HA -0.49 0.09 0.23 -0.75 4.18 3.26 1nytD1 ILE 44 HB -0.03 -0.01 0.02 -0.04 1.89 1.83 1nytD1 ILE 44 HG12 0.12 -0.12 -0.00 -0.04 1.49 1.45 1nytD1 ILE 44 HG13 0.05 0.09 -0.03 -0.04 1.21 1.28 1nytD1 ILE 44 HG23 -0.07 0.03 -0.16 -0.04 0.93 0.70 1nytD1 ILE 44 HD13 -0.01 0.03 -0.12 -0.04 0.88 0.75 1nytD1 ASN 45 H -0.06 0.09 -0.25 -0.55 8.53 7.76 1nytD1 ASN 45 HA -0.05 0.11 0.43 -0.75 4.76 4.49 1nytD1 ASN 45 HB2 -0.02 0.02 0.06 -0.04 2.88 2.90 1nytD1 ASN 45 HB3 -0.02 0.05 -0.02 -0.04 2.79 2.76 1nytD1 ASN 45 HD21 -0.00 0.03 -0.00 -0.04 7.03 7.01 1nytD1 ASN 45 HD22 -0.00 0.01 0.02 -0.04 7.74 7.73 1nytD1 THR 46 H -0.09 0.35 -0.28 -0.55 8.28 7.70 1nytD1 THR 46 HA 0.01 0.07 0.48 -0.75 4.39 4.19 1nytD1 THR 46 HB -0.03 0.06 0.15 -0.04 4.32 4.47 1nytD1 THR 46 HG23 0.06 -0.01 -0.09 -0.04 1.22 1.15 1nytD1 LEU 47 H -0.36 0.65 0.02 -0.55 8.37 8.14 1nytD1 LEU 47 HA -0.20 0.02 0.37 -0.75 4.35 3.78 1nytD1 LEU 47 HB2 -1.23 -0.02 0.03 -0.04 1.64 0.37 1nytD1 LEU 47 HB3 -0.55 0.06 0.09 -0.04 1.64 1.19 1nytD1 LEU 47 HG -0.01 0.03 -0.27 -0.04 1.64 1.34 1nytD1 LEU 47 HD13 -0.71 -0.01 -0.11 -0.04 0.93 0.05 1nytD1 LEU 47 HD23 -0.31 -0.01 -0.14 -0.04 0.89 0.38 1nytD1 ASN 48 H -0.11 0.66 -0.14 -0.55 8.53 8.39 1nytD1 ASN 48 HA 0.07 0.03 0.40 -0.75 4.76 4.50 1nytD1 ASN 48 HB2 -0.04 0.06 0.13 -0.04 2.88 2.99 1nytD1 ASN 48 HB3 -0.01 -0.02 -0.01 -0.04 2.79 2.71 1nytD1 ASN 48 HD21 -0.05 -0.02 -0.06 -0.04 7.03 6.86 1nytD1 ASN 48 HD22 -0.04 -0.03 -0.07 -0.04 7.74 7.56 1nytD1 ALA 49 H 0.02 0.41 -0.34 -0.55 8.40 7.94 1nytD1 ALA 49 HA 0.00 0.03 0.43 -0.75 4.34 4.04 1nytD1 ALA 49 HB3 0.01 0.02 0.10 -0.04 1.41 1.51 1nytD1 PHE 50 H 0.19 0.44 -0.18 -0.55 8.34 8.24 1nytD1 PHE 50 HA -0.11 0.02 0.41 -0.75 4.62 4.19 1nytD1 PHE 50 HB2 0.07 -0.04 0.05 -0.04 3.15 3.19 1nytD1 PHE 50 HB3 -0.03 0.15 0.15 -0.04 3.06 3.29 1nytD1 PHE 50 HD2 -0.71 -0.01 -0.17 -0.04 7.28 6.36 1nytD1 PHE 50 HE2 -0.64 -0.01 -0.31 -0.04 7.38 6.38 1nytD1 PHE 50 HZ -0.46 0.04 -0.39 -0.04 7.32 6.47 1nytD1 PHE 51 H 0.19 0.49 -0.16 -0.55 8.34 8.30 1nytD1 PHE 51 HA -0.28 0.07 0.49 -0.75 4.62 4.15 1nytD1 PHE 51 HB2 -0.03 0.03 0.08 -0.04 3.15 3.19 1nytD1 PHE 51 HB3 -0.07 0.05 -0.06 -0.04 3.06 2.94 1nytD1 PHE 51 HD2 -0.05 0.20 -0.16 -0.04 7.28 7.23 1nytD1 PHE 51 HE2 -0.06 -0.03 -0.43 -0.04 7.38 6.82 1nytD1 PHE 51 HZ 0.09 -0.10 -0.39 -0.04 7.32 6.87 1nytD1 SER 52 H 0.04 0.62 -0.06 -0.55 8.46 8.51 1nytD1 SER 52 HA -0.01 0.04 0.38 -0.75 4.49 4.15 1nytD1 SER 52 HB2 -0.01 0.06 0.16 -0.04 3.95 4.12 1nytD1 SER 52 HB3 -0.02 -0.06 0.03 -0.04 3.93 3.83 1nytD1 ALA 53 H -0.12 0.40 -0.38 -0.55 8.40 7.76 1nytD1 ALA 53 HA -0.09 0.03 0.58 -0.75 4.34 4.11 1nytD1 ALA 53 HB3 -0.15 -0.00 0.07 -0.04 1.41 1.29 1nytD1 GLY 54 H -0.19 0.46 -0.38 -0.55 8.43 7.77 1nytD1 GLY 54 HA2 -0.13 0.01 0.24 -0.51 4.01 3.61 1nytD1 GLY 54 HA3 -0.17 0.10 0.84 -0.51 4.01 4.28 1nytD1 GLY 55 H -0.55 0.29 0.15 -0.55 8.43 7.77 1nytD1 GLY 55 HA2 -0.80 0.01 0.56 -0.51 4.01 3.27 1nytD1 GLY 55 HA3 -1.54 -0.04 0.20 -0.51 4.01 2.12 1nytD1 LYS 56 H -0.71 0.66 0.44 -0.55 8.42 8.25 1nytD1 LYS 56 HA -0.08 0.19 1.02 -0.75 4.32 4.70 1nytD1 LYS 56 HB2 -0.90 0.02 0.14 -0.04 1.87 1.09 1nytD1 LYS 56 HB3 -0.23 -0.03 0.11 -0.04 1.79 1.59 1nytD1 LYS 56 HG2 -0.13 0.01 -0.01 -0.04 1.46 1.29 1nytD1 LYS 56 HG3 -0.27 0.15 -0.07 -0.04 1.46 1.22 1nytD1 LYS 56 HD2 -0.13 -0.04 0.02 -0.04 1.69 1.50 1nytD1 LYS 56 HD3 -0.02 -0.00 0.03 -0.04 1.68 1.64 1nytD1 LYS 56 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.91 1nytD1 LYS 56 HE3 -0.08 0.08 0.01 -0.04 2.99 2.96 1nytD1 GLY 57 H -0.62 0.43 0.37 -0.55 8.43 8.06 1nytD1 GLY 57 HA2 0.20 0.20 0.74 -0.51 4.01 4.63 1nytD1 GLY 57 HA3 -0.96 0.01 0.39 -0.51 4.01 2.94 1nytD1 ALA 58 H 0.49 0.48 0.33 -0.55 8.40 9.15 1nytD1 ALA 58 HA 0.01 0.19 0.91 -0.75 4.34 4.70 1nytD1 ALA 58 HB3 -0.06 0.01 -0.06 -0.04 1.41 1.25 1nytD1 ASN 59 H 0.29 0.51 0.37 -0.55 8.53 9.15 1nytD1 ASN 59 HA 0.36 0.32 1.10 -0.75 4.76 5.79 1nytD1 ASN 59 HB2 0.43 -0.07 0.14 -0.04 2.88 3.34 1nytD1 ASN 59 HB3 0.33 -0.02 0.08 -0.04 2.79 3.14 1nytD1 ASN 59 HD21 0.15 -0.06 0.00 -0.04 7.03 7.08 1nytD1 ASN 59 HD22 0.28 0.37 0.33 -0.04 7.74 8.68 1nytD1 VAL 60 H 0.23 0.59 0.22 -0.55 8.24 8.73 1nytD1 VAL 60 HA 0.28 0.21 1.02 -0.75 4.13 4.88 1nytD1 VAL 60 HB 0.16 0.04 0.04 -0.04 2.12 2.31 1nytD1 VAL 60 HG13 0.08 0.01 -0.22 -0.04 0.97 0.79 1nytD1 VAL 60 HG23 0.20 0.01 -0.37 -0.04 0.95 0.75 1nytD1 THR 61 H 0.20 0.67 0.33 -0.55 8.28 8.93 1nytD1 THR 61 HA 0.10 0.11 0.96 -0.75 4.39 4.81 1nytD1 THR 61 HB 0.14 0.00 0.02 -0.04 4.32 4.44 1nytD1 THR 61 HG23 0.11 0.16 0.10 -0.04 1.22 1.55 1nytD1 VAL 62 H 0.01 0.10 0.18 -0.55 8.24 7.99 1nytD1 VAL 62 HA -0.10 -0.14 0.57 -0.75 4.13 3.70 1nytD1 VAL 62 HB -0.04 0.04 0.17 -0.04 2.12 2.24 1nytD1 VAL 62 HG13 -0.10 0.03 -0.10 -0.04 0.97 0.75 1nytD1 VAL 62 HG23 -0.03 -0.01 0.11 -0.04 0.95 0.98 1nytD1 PRO 63 HA -0.18 -0.08 0.43 -0.51 4.44 4.10 1nytD1 PRO 63 HB2 -0.23 0.03 0.26 -0.04 2.28 2.30 1nytD1 PRO 63 HB3 -0.20 0.02 0.14 -0.04 2.02 1.94 1nytD1 PRO 63 HG2 -0.68 0.04 0.07 -0.04 2.03 1.42 1nytD1 PRO 63 HG3 -0.34 0.09 0.14 -0.04 2.03 1.88 1nytD1 PRO 63 HD2 -1.72 0.06 0.05 -0.04 3.68 2.02 1nytD1 PRO 63 HD3 -0.51 0.24 0.60 -0.04 3.65 3.94 1nytD1 PHE 64 H -0.21 0.66 0.27 -0.55 8.34 8.51 1nytD1 PHE 64 HA -0.30 0.20 0.88 -0.75 4.62 4.64 1nytD1 PHE 64 HB2 -0.48 0.16 0.03 -0.04 3.15 2.81 1nytD1 PHE 64 HB3 -1.65 -0.06 0.10 -0.04 3.06 1.42 1nytD1 PHE 64 HD2 -0.21 0.03 -0.11 -0.04 7.28 6.94 1nytD1 PHE 64 HE2 0.05 0.06 -0.12 -0.04 7.38 7.33 1nytD1 PHE 64 HZ 0.06 0.14 -0.37 -0.04 7.32 7.11 1nytD1 LYS 65 H -0.03 0.06 -0.14 -0.55 8.42 7.76 1nytD1 LYS 65 HA 0.07 0.30 0.27 -0.75 4.32 4.21 1nytD1 LYS 65 HB2 0.02 -0.08 -0.01 -0.04 1.87 1.75 1nytD1 LYS 65 HB3 0.07 -0.02 -0.07 -0.04 1.79 1.73 1nytD1 LYS 65 HG2 0.08 0.25 -0.17 -0.04 1.46 1.57 1nytD1 LYS 65 HG3 0.02 -0.16 -0.28 -0.04 1.46 1.01 1nytD1 LYS 65 HD2 0.03 -0.11 -0.10 -0.04 1.69 1.47 1nytD1 LYS 65 HD3 0.07 -0.01 -0.23 -0.04 1.68 1.46 1nytD1 LYS 65 HE2 0.10 0.22 0.13 -0.04 2.99 3.40 1nytD1 LYS 65 HE3 0.07 -0.18 0.09 -0.04 2.99 2.92 1nytD1 GLU 66 H 0.02 0.06 -0.15 -0.55 8.60 7.99 1nytD1 GLU 66 HA 0.08 0.21 0.79 -0.75 4.29 4.61 1nytD1 GLU 66 HB2 0.01 -0.02 0.09 -0.04 2.09 2.13 1nytD1 GLU 66 HB3 0.01 0.10 0.06 -0.04 1.99 2.11 1nytD1 GLU 66 HG2 -0.10 0.30 0.11 -0.04 2.34 2.61 1nytD1 GLU 66 HG3 -0.03 -0.20 0.02 -0.04 2.34 2.09 1nytD1 GLU 67 H 0.07 0.07 -0.16 -0.55 8.60 8.04 1nytD1 GLU 67 HA 0.15 0.10 0.48 -0.75 4.29 4.27 1nytD1 GLU 67 HB2 0.07 0.08 0.12 -0.04 2.09 2.32 1nytD1 GLU 67 HB3 0.33 -0.01 0.01 -0.04 1.99 2.29 1nytD1 GLU 67 HG2 0.14 0.04 0.05 -0.04 2.34 2.52 1nytD1 GLU 67 HG3 0.12 -0.01 0.11 -0.04 2.34 2.51 1nytD1 ALA 68 H 0.14 0.50 -0.17 -0.55 8.40 8.33 1nytD1 ALA 68 HA 0.26 0.04 0.30 -0.75 4.34 4.18 1nytD1 ALA 68 HB3 0.20 0.03 -0.00 -0.04 1.41 1.59 1nytD1 PHE 69 H 0.26 0.22 -0.39 -0.55 8.34 7.88 1nytD1 PHE 69 HA 0.05 -0.01 0.35 -0.75 4.62 4.25 1nytD1 PHE 69 HB2 0.04 -0.13 0.08 -0.04 3.15 3.10 1nytD1 PHE 69 HB3 0.04 0.18 0.15 -0.04 3.06 3.39 1nytD1 PHE 69 HD2 0.03 -0.05 -0.40 -0.04 7.28 6.82 1nytD1 PHE 69 HE2 0.03 0.07 -0.17 -0.04 7.38 7.26 1nytD1 PHE 69 HZ 0.03 0.05 -0.02 -0.04 7.32 7.34 1nytD1 ALA 70 H 0.25 0.39 -0.16 -0.55 8.40 8.33 1nytD1 ALA 70 HA 0.11 0.07 0.39 -0.75 4.34 4.15 1nytD1 ALA 70 HB3 0.13 -0.02 0.08 -0.04 1.41 1.56 1nytD1 ARG 71 H 0.08 0.31 -0.34 -0.55 8.46 7.96 1nytD1 ARG 71 HA -0.01 0.03 0.47 -0.75 4.34 4.08 1nytD1 ARG 71 HB2 0.03 -0.09 0.01 -0.04 1.90 1.81 1nytD1 ARG 71 HB3 0.04 0.06 0.04 -0.04 1.80 1.89 1nytD1 ARG 71 HG2 -0.09 -0.09 -0.12 -0.04 1.67 1.33 1nytD1 ARG 71 HG3 -0.09 0.01 -0.31 -0.04 1.67 1.24 1nytD1 ARG 71 HD2 -0.05 0.08 0.06 -0.04 3.22 3.27 1nytD1 ARG 71 HD3 -0.06 -0.08 -0.03 -0.04 3.22 3.02 1nytD1 ALA 72 H -0.06 0.31 -0.30 -0.55 8.40 7.80 1nytD1 ALA 72 HA -0.10 -0.09 0.31 -0.75 4.34 3.71 1nytD1 ALA 72 HB3 -0.15 0.03 0.06 -0.04 1.41 1.31 1nytD1 ASP 73 H -0.10 0.27 0.38 -0.55 8.40 8.40 1nytD1 ASP 73 HA -0.07 0.16 0.71 -0.75 4.63 4.68 1nytD1 ASP 73 HB2 -0.07 -0.02 0.20 -0.04 2.71 2.77 1nytD1 ASP 73 HB3 -0.06 -0.03 0.10 -0.04 2.70 2.67 1nytD1 GLU 74 H -0.08 0.42 0.23 -0.55 8.60 8.63 1nytD1 GLU 74 HA -0.06 0.16 0.72 -0.75 4.29 4.37 1nytD1 GLU 74 HB2 -0.04 -0.07 -0.07 -0.04 2.09 1.88 1nytD1 GLU 74 HB3 -0.03 0.02 -0.02 -0.04 1.99 1.91 1nytD1 GLU 74 HG2 -0.04 -0.03 -0.43 -0.04 2.34 1.80 1nytD1 GLU 74 HG3 -0.03 -0.05 -0.13 -0.04 2.34 2.10 1nytD1 LEU 75 H -0.05 0.26 0.17 -0.55 8.37 8.20 1nytD1 LEU 75 HA -0.06 0.23 1.07 -0.75 4.35 4.83 1nytD1 LEU 75 HB2 -0.06 -0.01 0.02 -0.04 1.64 1.55 1nytD1 LEU 75 HB3 -0.04 -0.01 -0.02 -0.04 1.64 1.53 1nytD1 LEU 75 HG -0.24 0.01 -0.36 -0.04 1.64 1.01 1nytD1 LEU 75 HD13 -0.35 0.00 -0.11 -0.04 0.93 0.44 1nytD1 LEU 75 HD23 -0.40 0.02 -0.09 -0.04 0.89 0.37 1nytD1 THR 76 H 0.01 0.55 0.32 -0.55 8.28 8.61 1nytD1 THR 76 HA 0.01 0.18 0.74 -0.75 4.39 4.57 1nytD1 THR 76 HB 0.02 -0.02 0.19 -0.04 4.32 4.47 1nytD1 THR 76 HG23 0.02 0.08 0.04 -0.04 1.22 1.31 1nytD1 GLU 77 H 0.03 0.21 0.18 -0.55 8.60 8.47 1nytD1 GLU 77 HA 0.05 0.14 0.43 -0.75 4.29 4.15 1nytD1 GLU 77 HB2 0.03 0.07 0.15 -0.04 2.09 2.31 1nytD1 GLU 77 HB3 0.04 -0.03 0.15 -0.04 1.99 2.11 1nytD1 GLU 77 HG2 0.06 -0.01 -0.16 -0.04 2.34 2.20 1nytD1 GLU 77 HG3 0.06 0.01 0.06 -0.04 2.34 2.42 1nytD1 ARG 78 H 0.04 0.08 -0.10 -0.55 8.46 7.93 1nytD1 ARG 78 HA 0.06 0.14 0.32 -0.75 4.34 4.11 1nytD1 ARG 78 HB2 0.02 0.04 0.10 -0.04 1.90 2.01 1nytD1 ARG 78 HB3 0.02 0.06 0.10 -0.04 1.80 1.93 1nytD1 ARG 78 HG2 0.03 -0.13 0.10 -0.04 1.67 1.63 1nytD1 ARG 78 HG3 0.03 0.00 0.05 -0.04 1.67 1.71 1nytD1 ARG 78 HD2 -0.01 -0.02 0.08 -0.04 3.22 3.22 1nytD1 ARG 78 HD3 0.00 0.04 0.05 -0.04 3.22 3.27 1nytD1 ALA 79 H 0.06 0.07 -0.28 -0.55 8.40 7.71 1nytD1 ALA 79 HA 0.12 0.08 0.52 -0.75 4.34 4.30 1nytD1 ALA 79 HB3 0.10 -0.02 -0.07 -0.04 1.41 1.38 1nytD1 ALA 80 H 0.11 0.52 -0.13 -0.55 8.40 8.35 1nytD1 ALA 80 HA 0.35 0.03 0.37 -0.75 4.34 4.34 1nytD1 ALA 80 HB3 0.09 0.03 0.05 -0.04 1.41 1.55 1nytD1 LEU 81 H 0.13 0.44 -0.20 -0.55 8.37 8.20 1nytD1 LEU 81 HA 0.17 0.10 0.48 -0.75 4.35 4.34 1nytD1 LEU 81 HB2 0.15 0.01 0.06 -0.04 1.64 1.82 1nytD1 LEU 81 HB3 0.36 -0.02 0.02 -0.04 1.64 1.96 1nytD1 LEU 81 HG 0.12 0.03 0.02 -0.04 1.64 1.77 1nytD1 LEU 81 HD13 0.14 -0.02 -0.06 -0.04 0.93 0.94 1nytD1 LEU 81 HD23 0.10 0.01 -0.03 -0.04 0.89 0.93 1nytD1 ALA 82 H 0.13 0.26 -0.31 -0.55 8.40 7.93 1nytD1 ALA 82 HA 0.04 0.12 0.28 -0.75 4.34 4.03 1nytD1 ALA 82 HB3 0.06 -0.00 0.12 -0.04 1.41 1.54 1nytD1 GLY 83 H 0.09 0.40 -0.34 -0.55 8.43 8.04 1nytD1 GLY 83 HA2 -0.76 0.07 0.24 -0.51 4.01 3.04 1nytD1 GLY 83 HA3 -0.30 0.02 0.41 -0.51 4.01 3.63 1nytD1 ALA 84 H 0.07 0.34 -0.23 -0.55 8.40 8.04 1nytD1 ALA 84 HA 0.04 0.13 0.58 -0.75 4.34 4.33 1nytD1 ALA 84 HB3 0.01 -0.02 -0.19 -0.04 1.41 1.16 1nytD1 VAL 85 H 0.20 0.47 0.16 -0.55 8.24 8.52 1nytD1 VAL 85 HA 0.15 0.19 0.86 -0.75 4.13 4.57 1nytD1 VAL 85 HB 0.19 -0.01 -0.07 -0.04 2.12 2.19 1nytD1 VAL 85 HG13 0.12 0.03 -0.16 -0.04 0.97 0.92 1nytD1 VAL 85 HG23 0.14 0.01 -0.24 -0.04 0.95 0.82 1nytD1 ASN 86 H 0.11 0.25 0.37 -0.55 8.53 8.72 1nytD1 ASN 86 HA 0.14 0.28 1.04 -0.75 4.76 5.46 1nytD1 ASN 86 HB2 0.13 0.11 0.24 -0.04 2.88 3.32 1nytD1 ASN 86 HB3 0.09 -0.07 0.05 -0.04 2.79 2.82 1nytD1 ASN 86 HD21 0.08 -0.00 -0.09 -0.04 7.03 6.98 1nytD1 ASN 86 HD22 0.11 0.07 -0.02 -0.04 7.74 7.86 1nytD1 THR 87 H 0.14 0.35 0.16 -0.55 8.28 8.38 1nytD1 THR 87 HA 0.30 0.35 1.03 -0.75 4.39 5.32 1nytD1 THR 87 HB 0.06 -0.15 -0.01 -0.04 4.32 4.17 1nytD1 THR 87 HG23 -0.09 0.04 -0.10 -0.04 1.22 1.03 1nytD1 LEU 88 H 0.43 0.72 0.38 -0.55 8.37 9.35 1nytD1 LEU 88 HA 0.17 0.38 1.11 -0.75 4.35 5.25 1nytD1 LEU 88 HB2 0.34 -0.07 0.03 -0.04 1.64 1.89 1nytD1 LEU 88 HB3 0.05 0.06 -0.10 -0.04 1.64 1.61 1nytD1 LEU 88 HG 0.15 -0.14 -0.35 -0.04 1.64 1.27 1nytD1 LEU 88 HD13 0.10 -0.01 -0.17 -0.04 0.93 0.81 1nytD1 LEU 88 HD23 -0.00 0.05 -0.14 -0.04 0.89 0.75 1nytD1 MET 89 H 0.13 0.55 0.32 -0.55 8.47 8.92 1nytD1 MET 89 HA 0.35 0.29 0.98 -0.75 4.52 5.38 1nytD1 MET 89 HB2 0.58 -0.04 -0.20 -0.04 2.15 2.44 1nytD1 MET 89 HB3 0.21 -0.13 -0.02 -0.04 2.03 2.06 1nytD1 MET 89 HG2 0.16 0.11 -0.34 -0.04 2.63 2.52 1nytD1 MET 89 HG3 0.31 0.00 0.11 -0.04 2.56 2.94 1nytD1 MET 89 HE3 0.13 0.03 0.02 -0.04 2.10 2.24 1nytD1 ARG 90 H 0.16 0.68 0.25 -0.55 8.46 9.00 1nytD1 ARG 90 HA -0.09 0.07 0.62 -0.75 4.34 4.18 1nytD1 ARG 90 HB2 0.11 0.05 0.13 -0.04 1.90 2.16 1nytD1 ARG 90 HB3 0.05 0.04 0.30 -0.04 1.80 2.15 1nytD1 ARG 90 HG2 0.00 0.03 -0.36 -0.04 1.67 1.31 1nytD1 ARG 90 HG3 -0.01 -0.03 -0.00 -0.04 1.67 1.58 1nytD1 ARG 90 HD2 -0.02 -0.05 0.02 -0.04 3.22 3.12 1nytD1 ARG 90 HD3 -0.02 -0.06 -0.04 -0.04 3.22 3.07 1nytD1 LEU 91 H -0.04 0.70 0.28 -0.55 8.37 8.76 1nytD1 LEU 91 HA 0.02 0.17 0.68 -0.75 4.35 4.46 1nytD1 LEU 91 HB2 -0.03 -0.07 0.03 -0.04 1.64 1.53 1nytD1 LEU 91 HB3 -0.01 -0.13 0.11 -0.04 1.64 1.58 1nytD1 LEU 91 HG -0.01 0.11 -0.06 -0.04 1.64 1.63 1nytD1 LEU 91 HD13 -0.03 -0.03 -0.25 -0.04 0.93 0.58 1nytD1 LEU 91 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 1nytD1 GLU 92 H 0.00 0.14 0.15 -0.55 8.60 8.35 1nytD1 GLU 92 HA 0.00 0.17 0.30 -0.75 4.29 4.01 1nytD1 GLU 92 HB2 0.00 0.06 0.09 -0.04 2.09 2.20 1nytD1 GLU 92 HB3 0.01 0.01 0.15 -0.04 1.99 2.12 1nytD1 GLU 92 HG2 -0.00 0.06 -0.33 -0.04 2.34 2.03 1nytD1 GLU 92 HG3 0.00 0.03 -0.05 -0.04 2.34 2.28 1nytD1 ASP 93 H -0.01 -0.03 -0.24 -0.55 8.40 7.57 1nytD1 ASP 93 HA -0.01 0.23 0.75 -0.75 4.63 4.84 1nytD1 ASP 93 HB2 -0.02 0.05 0.15 -0.04 2.71 2.84 1nytD1 ASP 93 HB3 -0.01 0.01 0.05 -0.04 2.70 2.71 1nytD1 GLY 94 H -0.02 0.62 -0.36 -0.55 8.43 8.12 1nytD1 GLY 94 HA2 -0.03 0.12 0.29 -0.51 4.01 3.87 1nytD1 GLY 94 HA3 -0.03 0.13 0.65 -0.51 4.01 4.25 1nytD1 ARG 95 H -0.04 -0.09 -0.37 -0.55 8.46 7.40 1nytD1 ARG 95 HA -0.09 0.14 0.46 -0.75 4.34 4.10 1nytD1 ARG 95 HB2 -0.05 -0.08 -0.05 -0.04 1.90 1.68 1nytD1 ARG 95 HB3 -0.06 0.00 0.07 -0.04 1.80 1.77 1nytD1 ARG 95 HG2 -0.05 0.08 -0.13 -0.04 1.67 1.53 1nytD1 ARG 95 HG3 -0.04 -0.05 -0.10 -0.04 1.67 1.45 1nytD1 ARG 95 HD2 -0.04 0.04 -0.01 -0.04 3.22 3.16 1nytD1 ARG 95 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.13 1nytD1 LEU 96 H -0.12 0.14 0.21 -0.55 8.37 8.04 1nytD1 LEU 96 HA -0.18 0.36 1.04 -0.75 4.35 4.81 1nytD1 LEU 96 HB2 -0.19 -0.08 0.08 -0.04 1.64 1.40 1nytD1 LEU 96 HB3 -0.27 0.02 -0.12 -0.04 1.64 1.22 1nytD1 LEU 96 HG -0.31 0.01 -0.08 -0.04 1.64 1.22 1nytD1 LEU 96 HD13 -0.44 -0.00 -0.15 -0.04 0.93 0.30 1nytD1 LEU 96 HD23 -0.87 0.03 -0.29 -0.04 0.89 -0.28 1nytD1 LEU 97 H -0.04 0.81 0.35 -0.55 8.37 8.93 1nytD1 LEU 97 HA -0.03 0.16 0.77 -0.75 4.35 4.50 1nytD1 LEU 97 HB2 0.00 -0.02 -0.01 -0.04 1.64 1.57 1nytD1 LEU 97 HB3 0.05 0.06 0.12 -0.04 1.64 1.83 1nytD1 LEU 97 HG 0.03 -0.03 -0.45 -0.04 1.64 1.15 1nytD1 LEU 97 HD13 -0.00 0.01 -0.28 -0.04 0.93 0.61 1nytD1 LEU 97 HD23 0.04 -0.01 -0.13 -0.04 0.89 0.76 1nytD1 GLY 98 H -0.04 0.75 0.43 -0.55 8.43 9.03 1nytD1 GLY 98 HA2 0.05 0.24 1.06 -0.51 4.01 4.85 1nytD1 GLY 98 HA3 -0.02 0.04 0.40 -0.51 4.01 3.91 1nytD1 ASP 99 H 0.08 0.78 0.42 -0.55 8.40 9.14 1nytD1 ASP 99 HA 0.04 0.02 0.85 -0.75 4.63 4.79 1nytD1 ASP 99 HB2 0.03 0.08 -0.18 -0.04 2.71 2.60 1nytD1 ASP 99 HB3 0.03 0.03 -0.04 -0.04 2.70 2.68 1nytD1 ASN 100 H 0.04 0.26 0.12 -0.55 8.53 8.40 1nytD1 ASN 100 HA 0.07 -0.06 0.89 -0.75 4.76 4.90 1nytD1 ASN 100 HB2 0.09 0.30 0.04 -0.04 2.88 3.27 1nytD1 ASN 100 HB3 0.05 0.04 0.06 -0.04 2.79 2.90 1nytD1 ASN 100 HD21 0.05 -0.03 -0.09 -0.04 7.03 6.91 1nytD1 ASN 100 HD22 0.08 0.43 -0.17 -0.04 7.74 8.04 1nytD1 THR 101 H 0.04 0.19 0.07 -0.55 8.28 8.04 1nytD1 THR 101 HA -0.02 0.23 0.91 -0.75 4.39 4.75 1nytD1 THR 101 HB 0.03 0.02 0.18 -0.04 4.32 4.51 1nytD1 THR 101 HG23 -0.02 0.02 -0.24 -0.04 1.22 0.94 1nytD1 ASP 102 H 0.03 0.08 -0.11 -0.55 8.40 7.85 1nytD1 ASP 102 HA 0.03 0.12 0.43 -0.75 4.63 4.44 1nytD1 ASP 102 HB2 0.02 0.04 0.03 -0.04 2.71 2.76 1nytD1 ASP 102 HB3 0.02 0.06 -0.08 -0.04 2.70 2.66 1nytD1 GLY 103 H -0.02 0.14 -0.19 -0.55 8.43 7.82 1nytD1 GLY 103 HA2 -0.05 0.05 0.41 -0.51 4.01 3.91 1nytD1 GLY 103 HA3 -0.05 0.23 0.36 -0.51 4.01 4.04 1nytD1 VAL 104 H -0.09 0.10 -0.16 -0.55 8.24 7.54 1nytD1 VAL 104 HA -0.16 0.11 0.38 -0.75 4.13 3.70 1nytD1 VAL 104 HB -0.16 0.00 0.09 -0.04 2.12 2.01 1nytD1 VAL 104 HG13 -0.27 -0.01 0.00 -0.04 0.97 0.65 1nytD1 VAL 104 HG23 -0.46 0.02 -0.01 -0.04 0.95 0.46 1nytD1 GLY 105 H -0.10 0.38 -0.42 -0.55 8.43 7.75 1nytD1 GLY 105 HA2 -0.06 0.04 0.25 -0.51 4.01 3.73 1nytD1 GLY 105 HA3 -0.01 0.06 0.23 -0.51 4.01 3.78 1nytD1 LEU 106 H -0.05 0.63 -0.06 -0.55 8.37 8.34 1nytD1 LEU 106 HA -0.07 -0.05 0.46 -0.75 4.35 3.94 1nytD1 LEU 106 HB2 -0.04 -0.04 0.08 -0.04 1.64 1.59 1nytD1 LEU 106 HB3 -0.08 0.12 0.12 -0.04 1.64 1.76 1nytD1 LEU 106 HG -0.19 0.04 -0.36 -0.04 1.64 1.09 1nytD1 LEU 106 HD13 -0.44 -0.03 -0.07 -0.04 0.93 0.36 1nytD1 LEU 106 HD23 -0.10 0.00 -0.12 -0.04 0.89 0.63 1nytD1 LEU 107 H -0.09 0.61 -0.16 -0.55 8.37 8.18 1nytD1 LEU 107 HA -0.08 0.02 0.24 -0.75 4.35 3.78 1nytD1 LEU 107 HB2 -0.07 0.01 0.01 -0.04 1.64 1.54 1nytD1 LEU 107 HB3 -0.08 0.04 0.06 -0.04 1.64 1.62 1nytD1 LEU 107 HG -0.04 -0.00 -0.18 -0.04 1.64 1.37 1nytD1 LEU 107 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.74 1nytD1 LEU 107 HD23 -0.04 0.00 -0.10 -0.04 0.89 0.71 1nytD1 SER 108 H -0.08 0.52 -0.27 -0.55 8.46 8.08 1nytD1 SER 108 HA -0.03 0.03 0.39 -0.75 4.49 4.13 1nytD1 SER 108 HB2 -0.04 0.08 0.10 -0.04 3.95 4.05 1nytD1 SER 108 HB3 -0.02 0.06 0.13 -0.04 3.93 4.07 1nytD1 ASP 109 H -0.05 0.48 -0.24 -0.55 8.40 8.04 1nytD1 ASP 109 HA -0.03 0.02 0.36 -0.75 4.63 4.23 1nytD1 ASP 109 HB2 0.01 0.08 -0.19 -0.04 2.71 2.57 1nytD1 ASP 109 HB3 -0.03 0.07 -0.01 -0.04 2.70 2.69 1nytD1 LEU 110 H -0.14 0.71 -0.08 -0.55 8.37 8.31 1nytD1 LEU 110 HA -0.14 -0.00 0.41 -0.75 4.35 3.87 1nytD1 LEU 110 HB2 -0.09 0.11 0.02 -0.04 1.64 1.64 1nytD1 LEU 110 HB3 -0.02 -0.02 -0.19 -0.04 1.64 1.36 1nytD1 LEU 110 HG -0.36 0.09 -0.07 -0.04 1.64 1.26 1nytD1 LEU 110 HD13 -0.13 -0.01 -0.20 -0.04 0.93 0.55 1nytD1 LEU 110 HD23 -0.27 -0.01 -0.14 -0.04 0.89 0.43 1nytD1 GLU 111 H -0.05 0.59 -0.24 -0.55 8.60 8.35 1nytD1 GLU 111 HA -0.01 0.08 0.51 -0.75 4.29 4.11 1nytD1 GLU 111 HB2 -0.02 0.07 0.13 -0.04 2.09 2.23 1nytD1 GLU 111 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 1nytD1 GLU 111 HG2 -0.02 0.02 -0.01 -0.04 2.34 2.28 1nytD1 GLU 111 HG3 -0.02 -0.06 -0.06 -0.04 2.34 2.16 1nytD1 ARG 112 H -0.04 0.55 -0.06 -0.55 8.46 8.37 1nytD1 ARG 112 HA -0.03 0.01 0.39 -0.75 4.34 3.97 1nytD1 ARG 112 HB2 -0.03 0.02 0.14 -0.04 1.90 1.99 1nytD1 ARG 112 HB3 -0.05 0.11 0.20 -0.04 1.80 2.01 1nytD1 ARG 112 HG2 -0.04 0.04 -0.17 -0.04 1.67 1.46 1nytD1 ARG 112 HG3 -0.03 -0.05 0.03 -0.04 1.67 1.58 1nytD1 ARG 112 HD2 -0.02 -0.08 -0.04 -0.04 3.22 3.04 1nytD1 ARG 112 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.11 1nytD1 LEU 113 H -0.11 0.43 -0.31 -0.55 8.37 7.84 1nytD1 LEU 113 HA -0.11 0.07 0.50 -0.75 4.35 4.05 1nytD1 LEU 113 HB2 -0.42 0.02 0.03 -0.04 1.64 1.24 1nytD1 LEU 113 HB3 -0.72 -0.02 0.03 -0.04 1.64 0.90 1nytD1 LEU 113 HG -0.18 0.06 -0.00 -0.04 1.64 1.48 1nytD1 LEU 113 HD13 -0.41 -0.04 -0.10 -0.04 0.93 0.34 1nytD1 LEU 113 HD23 -0.20 -0.01 -0.02 -0.04 0.89 0.62 1nytD1 SER 114 H -0.02 0.38 -0.47 -0.55 8.46 7.81 1nytD1 SER 114 HA 0.03 0.06 0.34 -0.75 4.49 4.16 1nytD1 SER 114 HB2 0.04 0.16 0.02 -0.04 3.95 4.13 1nytD1 SER 114 HB3 0.04 -0.06 0.21 -0.04 3.93 4.09 1nytD1 PHE 115 H 0.09 0.52 -0.07 -0.55 8.34 8.33 1nytD1 PHE 115 HA -0.88 0.19 0.61 -0.75 4.62 3.79 1nytD1 PHE 115 HB2 -0.11 -0.01 0.02 -0.04 3.15 3.01 1nytD1 PHE 115 HB3 -0.09 -0.08 -0.01 -0.04 3.06 2.84 1nytD1 PHE 115 HD2 -0.13 0.07 -0.32 -0.04 7.28 6.86 1nytD1 PHE 115 HE2 0.03 0.05 -0.13 -0.04 7.38 7.29 1nytD1 PHE 115 HZ 0.03 -0.10 -0.40 -0.04 7.32 6.81 1nytD1 ILE 116 H 0.07 0.26 -0.18 -0.55 8.25 7.84 1nytD1 ILE 116 HA 0.13 0.16 0.73 -0.75 4.18 4.45 1nytD1 ILE 116 HB 0.06 -0.04 -0.37 -0.04 1.89 1.50 1nytD1 ILE 116 HG12 0.03 0.03 -0.22 -0.04 1.49 1.30 1nytD1 ILE 116 HG13 0.06 0.03 0.02 -0.04 1.21 1.28 1nytD1 ILE 116 HG23 0.01 -0.01 -0.34 -0.04 0.93 0.55 1nytD1 ILE 116 HD13 0.00 -0.02 -0.14 -0.04 0.88 0.68 1nytD1 ARG 117 H 0.08 0.31 0.12 -0.55 8.46 8.42 1nytD1 ARG 117 HA 0.04 0.09 0.37 -0.75 4.34 4.08 1nytD1 ARG 117 HB2 0.04 0.03 0.11 -0.04 1.90 2.04 1nytD1 ARG 117 HB3 0.06 0.06 -0.05 -0.04 1.80 1.84 1nytD1 ARG 117 HG2 0.08 -0.12 -0.15 -0.04 1.67 1.44 1nytD1 ARG 117 HG3 0.05 0.20 -0.24 -0.04 1.67 1.64 1nytD1 ARG 117 HD2 0.07 -0.01 -0.10 -0.04 3.22 3.13 1nytD1 ARG 117 HD3 0.05 -0.01 -0.06 -0.04 3.22 3.16 1nytD1 PRO 118 HA 0.02 0.24 0.49 -0.51 4.44 4.69 1nytD1 PRO 118 HB2 0.02 -0.04 0.07 -0.04 2.28 2.29 1nytD1 PRO 118 HB3 0.02 0.15 0.10 -0.04 2.02 2.25 1nytD1 PRO 118 HG2 0.02 -0.00 0.09 -0.04 2.03 2.09 1nytD1 PRO 118 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 1nytD1 PRO 118 HD2 0.03 0.10 0.18 -0.04 3.68 3.94 1nytD1 PRO 118 HD3 0.02 0.09 0.18 -0.04 3.65 3.91 1nytD1 GLY 119 H 0.02 0.27 -0.03 -0.55 8.43 8.15 1nytD1 GLY 119 HA2 0.02 0.16 0.45 -0.51 4.01 4.13 1nytD1 GLY 119 HA3 0.02 0.05 0.49 -0.51 4.01 4.06 1nytD1 LEU 120 H 0.04 0.28 -0.14 -0.55 8.37 8.01 1nytD1 LEU 120 HA 0.04 0.07 0.52 -0.75 4.35 4.24 1nytD1 LEU 120 HB2 0.07 -0.02 0.06 -0.04 1.64 1.71 1nytD1 LEU 120 HB3 0.08 -0.01 -0.12 -0.04 1.64 1.55 1nytD1 LEU 120 HG 0.09 0.06 -0.00 -0.04 1.64 1.74 1nytD1 LEU 120 HD13 0.18 -0.01 -0.07 -0.04 0.93 0.99 1nytD1 LEU 120 HD23 0.05 0.01 -0.05 -0.04 0.89 0.86 1nytD1 ARG 121 H 0.06 0.11 0.24 -0.55 8.46 8.32 1nytD1 ARG 121 HA 0.10 0.30 1.00 -0.75 4.34 4.99 1nytD1 ARG 121 HB2 0.08 -0.19 0.31 -0.04 1.90 2.06 1nytD1 ARG 121 HB3 0.11 0.10 0.18 -0.04 1.80 2.15 1nytD1 ARG 121 HG2 0.03 0.03 0.06 -0.04 1.67 1.74 1nytD1 ARG 121 HG3 0.02 0.03 0.05 -0.04 1.67 1.74 1nytD1 ARG 121 HD2 -0.08 0.15 0.08 -0.04 3.22 3.34 1nytD1 ARG 121 HD3 -0.03 -0.02 0.03 -0.04 3.22 3.16 1nytD1 ILE 122 H 0.15 0.73 0.31 -0.55 8.25 8.88 1nytD1 ILE 122 HA 0.12 0.31 1.10 -0.75 4.18 4.96 1nytD1 ILE 122 HB 0.04 -0.02 -0.04 -0.04 1.89 1.82 1nytD1 ILE 122 HG12 0.08 0.04 -0.24 -0.04 1.49 1.33 1nytD1 ILE 122 HG13 0.07 0.03 -0.52 -0.04 1.21 0.76 1nytD1 ILE 122 HG23 0.01 -0.03 -0.31 -0.04 0.93 0.55 1nytD1 ILE 122 HD13 0.03 -0.01 -0.17 -0.04 0.88 0.69 1nytD1 LEU 123 H -0.12 0.56 0.39 -0.55 8.37 8.66 1nytD1 LEU 123 HA -0.37 0.28 0.99 -0.75 4.35 4.50 1nytD1 LEU 123 HB2 -1.97 0.06 0.01 -0.04 1.64 -0.31 1nytD1 LEU 123 HB3 -0.47 -0.05 0.20 -0.04 1.64 1.28 1nytD1 LEU 123 HG -0.27 -0.11 -0.36 -0.04 1.64 0.86 1nytD1 LEU 123 HD13 -0.37 0.06 -0.13 -0.04 0.93 0.44 1nytD1 LEU 123 HD23 -0.30 -0.01 -0.11 -0.04 0.89 0.43 1nytD1 LEU 124 H -0.13 0.84 0.31 -0.55 8.37 8.85 1nytD1 LEU 124 HA -0.08 0.11 0.91 -0.75 4.35 4.54 1nytD1 LEU 124 HB2 -0.06 0.03 -0.05 -0.04 1.64 1.52 1nytD1 LEU 124 HB3 -0.08 0.03 0.16 -0.04 1.64 1.71 1nytD1 LEU 124 HG -0.07 -0.01 -0.23 -0.04 1.64 1.29 1nytD1 LEU 124 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.75 1nytD1 LEU 124 HD23 -0.08 0.01 -0.11 -0.04 0.89 0.67 1nytD1 ILE 125 H -0.12 0.67 0.34 -0.55 8.25 8.60 1nytD1 ILE 125 HA -0.11 0.16 0.88 -0.75 4.18 4.36 1nytD1 ILE 125 HB -0.21 -0.20 0.29 -0.04 1.89 1.73 1nytD1 ILE 125 HG12 -0.13 0.04 -0.15 -0.04 1.49 1.21 1nytD1 ILE 125 HG13 -0.14 0.15 -0.12 -0.04 1.21 1.06 1nytD1 ILE 125 HG23 -0.15 -0.03 -0.11 -0.04 0.93 0.60 1nytD1 ILE 125 HD13 -0.17 -0.01 -0.10 -0.04 0.88 0.56 1nytD1 GLY 126 H -0.09 0.80 0.34 -0.55 8.43 8.94 1nytD1 GLY 126 HA2 -0.08 -0.14 0.41 -0.51 4.01 3.70 1nytD1 GLY 126 HA3 -0.08 0.15 0.74 -0.51 4.01 4.31 1nytD1 ALA 127 H -0.06 0.00 0.15 -0.55 8.40 7.95 1nytD1 ALA 127 HA -0.04 0.22 0.56 -0.75 4.34 4.33 1nytD1 ALA 127 HB3 -0.03 0.05 -0.15 -0.04 1.41 1.24 1nytD1 GLY 128 H -0.05 -0.01 0.12 -0.55 8.43 7.95 1nytD1 GLY 128 HA2 -0.04 0.28 0.68 -0.51 4.01 4.42 1nytD1 GLY 128 HA3 -0.04 -0.04 0.44 -0.51 4.01 3.86 1nytD1 GLY 129 H -0.04 0.13 0.15 -0.55 8.43 8.13 1nytD1 GLY 129 HA2 -0.03 0.31 0.32 -0.51 4.01 4.09 1nytD1 GLY 129 HA3 -0.02 0.02 0.25 -0.51 4.01 3.75 1nytD1 ALA 130 H -0.02 0.01 -0.19 -0.55 8.40 7.65 1nytD1 ALA 130 HA -0.00 0.12 0.45 -0.75 4.34 4.16 1nytD1 ALA 130 HB3 0.00 0.02 0.02 -0.04 1.41 1.42 1nytD1 SER 131 H -0.04 -0.04 -0.21 -0.55 8.46 7.63 1nytD1 SER 131 HA -0.06 0.09 0.30 -0.75 4.49 4.07 1nytD1 SER 131 HB2 -0.06 -0.05 -0.28 -0.04 3.95 3.52 1nytD1 SER 131 HB3 -0.05 -0.15 -0.19 -0.04 3.93 3.49 1nytD1 ARG 132 H -0.05 0.51 -0.22 -0.55 8.46 8.15 1nytD1 ARG 132 HA -0.11 0.05 0.39 -0.75 4.34 3.92 1nytD1 ARG 132 HB2 -0.02 -0.00 0.00 -0.04 1.90 1.84 1nytD1 ARG 132 HB3 -0.03 0.15 0.05 -0.04 1.80 1.94 1nytD1 ARG 132 HG2 0.04 0.04 0.04 -0.04 1.67 1.74 1nytD1 ARG 132 HG3 0.04 -0.08 0.06 -0.04 1.67 1.64 1nytD1 ARG 132 HD2 0.09 -0.09 -0.05 -0.04 3.22 3.14 1nytD1 ARG 132 HD3 0.00 -0.01 -0.09 -0.04 3.22 3.08 1nytD1 GLY 133 H -0.04 0.28 -0.48 -0.55 8.43 7.64 1nytD1 GLY 133 HA2 -0.02 0.06 0.39 -0.51 4.01 3.93 1nytD1 GLY 133 HA3 -0.01 -0.05 0.28 -0.51 4.01 3.72 1nytD1 VAL 134 H -0.07 0.42 -0.36 -0.55 8.24 7.68 1nytD1 VAL 134 HA -0.07 0.08 0.93 -0.75 4.13 4.32 1nytD1 VAL 134 HB -0.07 -0.03 0.06 -0.04 2.12 2.05 1nytD1 VAL 134 HG13 -0.03 0.02 -0.25 -0.04 0.97 0.67 1nytD1 VAL 134 HG23 -0.06 0.02 -0.12 -0.04 0.95 0.75 1nytD1 LEU 135 H -0.16 0.36 -0.25 -0.55 8.37 7.77 1nytD1 LEU 135 HA -0.15 0.00 0.11 -0.75 4.35 3.56 1nytD1 LEU 135 HB2 -0.28 0.15 0.17 -0.04 1.64 1.64 1nytD1 LEU 135 HB3 -0.57 0.04 -0.02 -0.04 1.64 1.04 1nytD1 LEU 135 HG -0.16 -0.04 -0.10 -0.04 1.64 1.31 1nytD1 LEU 135 HD13 -0.36 -0.00 -0.11 -0.04 0.93 0.42 1nytD1 LEU 135 HD23 -0.14 -0.01 -0.10 -0.04 0.89 0.60 1nytD1 LEU 136 H -0.23 0.17 -0.19 -0.55 8.37 7.58 1nytD1 LEU 136 HA -0.16 0.09 0.27 -0.75 4.35 3.79 1nytD1 LEU 136 HB2 -0.14 0.05 0.03 -0.04 1.64 1.53 1nytD1 LEU 136 HB3 -0.05 -0.01 -0.03 -0.04 1.64 1.51 1nytD1 LEU 136 HG 0.04 -0.05 -0.09 -0.04 1.64 1.50 1nytD1 LEU 136 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 1nytD1 LEU 136 HD23 0.27 0.01 -0.04 -0.04 0.89 1.08 1nytD1 PRO 137 HA -0.04 0.06 0.52 -0.51 4.44 4.47 1nytD1 PRO 137 HB2 -0.07 0.10 -0.02 -0.04 2.28 2.25 1nytD1 PRO 137 HB3 -0.06 0.01 -0.06 -0.04 2.02 1.87 1nytD1 PRO 137 HG2 -0.06 -0.12 -0.02 -0.04 2.03 1.78 1nytD1 PRO 137 HG3 -0.05 0.01 -0.06 -0.04 2.03 1.89 1nytD1 PRO 137 HD2 -0.09 0.07 -0.47 -0.04 3.68 3.14 1nytD1 PRO 137 HD3 -0.06 0.07 -0.06 -0.04 3.65 3.56 1nytD1 LEU 138 H -0.08 0.45 -0.31 -0.55 8.37 7.88 1nytD1 LEU 138 HA -0.03 0.02 0.29 -0.75 4.35 3.87 1nytD1 LEU 138 HB2 -0.07 0.13 0.04 -0.04 1.64 1.71 1nytD1 LEU 138 HB3 -0.03 -0.03 -0.11 -0.04 1.64 1.44 1nytD1 LEU 138 HG -0.07 0.18 -0.02 -0.04 1.64 1.69 1nytD1 LEU 138 HD13 -0.06 -0.03 -0.16 -0.04 0.93 0.64 1nytD1 LEU 138 HD23 -0.05 -0.02 -0.15 -0.04 0.89 0.63 1nytD1 LEU 139 H -0.07 0.53 -0.07 -0.55 8.37 8.21 1nytD1 LEU 139 HA -0.02 0.11 0.55 -0.75 4.35 4.23 1nytD1 LEU 139 HB2 -0.06 0.03 0.03 -0.04 1.64 1.60 1nytD1 LEU 139 HB3 -0.03 0.03 -0.15 -0.04 1.64 1.44 1nytD1 LEU 139 HG -0.09 0.06 -0.03 -0.04 1.64 1.54 1nytD1 LEU 139 HD13 -0.09 -0.03 -0.21 -0.04 0.93 0.56 1nytD1 LEU 139 HD23 -0.02 -0.04 -0.20 -0.04 0.89 0.59 1nytD1 SER 140 H -0.03 0.45 -0.29 -0.55 8.46 8.05 1nytD1 SER 140 HA -0.01 0.14 0.41 -0.75 4.49 4.27 1nytD1 SER 140 HB2 -0.00 -0.06 0.11 -0.04 3.95 3.96 1nytD1 SER 140 HB3 -0.01 0.00 0.07 -0.04 3.93 3.95 1nytD1 LEU 141 H -0.01 0.33 -0.46 -0.55 8.37 7.68 1nytD1 LEU 141 HA 0.00 0.16 0.87 -0.75 4.35 4.62 1nytD1 LEU 141 HB2 -0.01 0.10 0.05 -0.04 1.64 1.74 1nytD1 LEU 141 HB3 0.00 -0.01 -0.02 -0.04 1.64 1.57 1nytD1 LEU 141 HG 0.01 -0.03 0.02 -0.04 1.64 1.60 1nytD1 LEU 141 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.86 1nytD1 LEU 141 HD23 0.01 -0.01 -0.18 -0.04 0.89 0.66 1nytD1 ASP 142 H -0.00 0.49 -0.32 -0.55 8.40 8.02 1nytD1 ASP 142 HA 0.01 0.11 0.36 -0.75 4.63 4.35 1nytD1 ASP 142 HB2 0.01 0.10 -0.16 -0.04 2.71 2.63 1nytD1 ASP 142 HB3 0.01 -0.05 0.21 -0.04 2.70 2.83 1nytD1 CYS 143 H 0.01 0.24 -0.20 -0.55 8.50 8.00 1nytD1 CYS 143 HA 0.03 0.05 0.84 -0.75 4.58 4.74 1nytD1 CYS 143 HB2 0.01 0.05 -0.05 -0.04 2.97 2.94 1nytD1 CYS 143 HB3 0.04 0.08 -0.06 -0.04 2.97 2.99 1nytD1 ALA 144 H 0.04 0.46 0.11 -0.55 8.40 8.47 1nytD1 ALA 144 HA 0.03 0.14 0.79 -0.75 4.34 4.55 1nytD1 ALA 144 HB3 0.05 -0.01 0.10 -0.04 1.41 1.50 1nytD1 VAL 145 H 0.03 0.74 0.23 -0.55 8.24 8.69 1nytD1 VAL 145 HA 0.05 0.19 0.88 -0.75 4.13 4.50 1nytD1 VAL 145 HB -0.01 0.04 0.11 -0.04 2.12 2.22 1nytD1 VAL 145 HG13 -0.03 -0.05 -0.23 -0.04 0.97 0.61 1nytD1 VAL 145 HG23 -0.01 0.02 -0.25 -0.04 0.95 0.67 1nytD1 THR 146 H 0.06 0.76 0.42 -0.55 8.28 8.97 1nytD1 THR 146 HA 0.03 0.27 0.89 -0.75 4.39 4.83 1nytD1 THR 146 HB 0.06 -0.04 0.17 -0.04 4.32 4.47 1nytD1 THR 146 HG23 0.02 -0.02 -0.23 -0.04 1.22 0.96 1nytD1 ILE 147 H -0.02 0.69 0.34 -0.55 8.25 8.71 1nytD1 ILE 147 HA -0.07 0.29 1.05 -0.75 4.18 4.70 1nytD1 ILE 147 HB -0.04 0.01 -0.02 -0.04 1.89 1.79 1nytD1 ILE 147 HG12 -0.04 -0.18 -0.17 -0.04 1.49 1.06 1nytD1 ILE 147 HG13 -0.06 0.16 0.13 -0.04 1.21 1.40 1nytD1 ILE 147 HG23 -0.01 0.00 -0.03 -0.04 0.93 0.86 1nytD1 ILE 147 HD13 -0.04 -0.01 -0.02 -0.04 0.88 0.77 1nytD1 THR 148 H -0.08 0.62 0.40 -0.55 8.28 8.67 1nytD1 THR 148 HA -0.04 0.23 0.79 -0.75 4.39 4.61 1nytD1 THR 148 HB -0.07 0.10 -0.15 -0.04 4.32 4.16 1nytD1 THR 148 HG23 -0.09 -0.01 -0.14 -0.04 1.22 0.93 1nytD1 ASN 149 H -0.04 0.35 0.13 -0.55 8.53 8.42 1nytD1 ASN 149 HA -0.06 -0.02 0.54 -0.75 4.76 4.46 1nytD1 ASN 149 HB2 -0.05 0.19 -0.47 -0.04 2.88 2.51 1nytD1 ASN 149 HB3 -0.04 0.09 -0.26 -0.04 2.79 2.55 1nytD1 ASN 149 HD21 -0.04 0.01 0.01 -0.04 7.03 6.97 1nytD1 ASN 149 HD22 -0.03 0.46 0.02 -0.04 7.74 8.15 1nytD1 ARG 150 H -0.06 0.10 0.09 -0.55 8.46 8.04 1nytD1 ARG 150 HA -0.04 0.10 0.47 -0.75 4.34 4.11 1nytD1 ARG 150 HB2 -0.06 0.00 0.13 -0.04 1.90 1.93 1nytD1 ARG 150 HB3 -0.05 -0.08 0.15 -0.04 1.80 1.77 1nytD1 ARG 150 HG2 -0.04 0.03 -0.23 -0.04 1.67 1.39 1nytD1 ARG 150 HG3 -0.04 0.05 0.04 -0.04 1.67 1.68 1nytD1 ARG 150 HD2 -0.04 0.08 -0.01 -0.04 3.22 3.20 1nytD1 ARG 150 HD3 -0.05 -0.00 0.01 -0.04 3.22 3.13 1nytD1 THR 151 H -0.04 0.05 -0.14 -0.55 8.28 7.60 1nytD1 THR 151 HA -0.02 0.17 0.73 -0.75 4.39 4.52 1nytD1 THR 151 HB -0.03 -0.05 0.16 -0.04 4.32 4.36 1nytD1 THR 151 HG23 -0.02 0.00 -0.01 -0.04 1.22 1.15 1nytD1 VAL 152 H -0.02 0.28 0.11 -0.55 8.24 8.06 1nytD1 VAL 152 HA -0.02 0.09 0.03 -0.75 4.13 3.48 1nytD1 VAL 152 HB -0.01 0.03 0.09 -0.04 2.12 2.19 1nytD1 VAL 152 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.85 1nytD1 VAL 152 HG23 -0.01 0.04 0.11 -0.04 0.95 1.05 1nytD1 SER 153 H -0.01 0.10 -0.17 -0.55 8.46 7.83 1nytD1 SER 153 HA -0.00 0.10 0.37 -0.75 4.49 4.21 1nytD1 SER 153 HB2 -0.00 0.08 0.05 -0.04 3.95 4.03 1nytD1 SER 153 HB3 -0.00 0.04 0.08 -0.04 3.93 4.00 1nytD1 ARG 154 H -0.01 0.25 -0.33 -0.55 8.46 7.81 1nytD1 ARG 154 HA -0.01 0.13 0.49 -0.75 4.34 4.20 1nytD1 ARG 154 HB2 -0.02 0.02 0.06 -0.04 1.90 1.92 1nytD1 ARG 154 HB3 -0.02 0.11 0.06 -0.04 1.80 1.91 1nytD1 ARG 154 HG2 -0.01 0.07 -0.01 -0.04 1.67 1.67 1nytD1 ARG 154 HG3 -0.02 -0.09 -0.01 -0.04 1.67 1.51 1nytD1 ARG 154 HD2 -0.03 -0.10 0.01 -0.04 3.22 3.06 1nytD1 ARG 154 HD3 -0.02 0.08 0.01 -0.04 3.22 3.25 1nytD1 ALA 155 H -0.01 0.21 -0.26 -0.55 8.40 7.78 1nytD1 ALA 155 HA -0.01 0.10 0.46 -0.75 4.34 4.13 1nytD1 ALA 155 HB3 -0.02 0.03 -0.16 -0.04 1.41 1.22 1nytD1 GLU 156 H -0.00 0.43 -0.09 -0.55 8.60 8.39 1nytD1 GLU 156 HA 0.01 0.03 0.31 -0.75 4.29 3.90 1nytD1 GLU 156 HB2 0.00 0.05 0.13 -0.04 2.09 2.24 1nytD1 GLU 156 HB3 0.01 0.00 0.04 -0.04 1.99 2.00 1nytD1 GLU 156 HG2 0.00 0.04 -0.03 -0.04 2.34 2.31 1nytD1 GLU 156 HG3 -0.00 0.06 -0.02 -0.04 2.34 2.34 1nytD1 GLU 157 H 0.01 0.49 -0.22 -0.55 8.60 8.33 1nytD1 GLU 157 HA 0.01 0.02 0.34 -0.75 4.29 3.91 1nytD1 GLU 157 HB2 0.01 0.03 0.12 -0.04 2.09 2.20 1nytD1 GLU 157 HB3 0.02 0.11 0.11 -0.04 1.99 2.18 1nytD1 GLU 157 HG2 0.02 0.02 -0.21 -0.04 2.34 2.13 1nytD1 GLU 157 HG3 0.00 -0.02 0.01 -0.04 2.34 2.30 1nytD1 LEU 158 H 0.04 0.36 -0.24 -0.55 8.37 7.99 1nytD1 LEU 158 HA 0.21 0.04 0.44 -0.75 4.35 4.30 1nytD1 LEU 158 HB2 0.04 0.07 0.10 -0.04 1.64 1.81 1nytD1 LEU 158 HB3 0.09 -0.01 -0.02 -0.04 1.64 1.66 1nytD1 LEU 158 HG 0.04 0.21 0.13 -0.04 1.64 1.97 1nytD1 LEU 158 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 1nytD1 LEU 158 HD23 0.14 -0.00 -0.01 -0.04 0.89 0.98 1nytD1 ALA 159 H 0.05 0.44 -0.25 -0.55 8.40 8.10 1nytD1 ALA 159 HA 0.08 0.04 0.18 -0.75 4.34 3.89 1nytD1 ALA 159 HB3 0.03 0.03 -0.06 -0.04 1.41 1.36 1nytD1 LYS 160 H 0.05 0.43 -0.21 -0.55 8.42 8.13 1nytD1 LYS 160 HA 0.04 0.09 0.55 -0.75 4.32 4.24 1nytD1 LYS 160 HB2 0.01 0.05 0.13 -0.04 1.87 2.03 1nytD1 LYS 160 HB3 0.01 -0.03 -0.00 -0.04 1.79 1.72 1nytD1 LYS 160 HG2 0.02 0.10 0.03 -0.04 1.46 1.57 1nytD1 LYS 160 HG3 0.01 -0.07 -0.01 -0.04 1.46 1.35 1nytD1 LYS 160 HD2 0.02 -0.00 0.03 -0.04 1.69 1.69 1nytD1 LYS 160 HD3 0.03 0.04 -0.07 -0.04 1.68 1.63 1nytD1 LYS 160 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1nytD1 LYS 160 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.92 1nytD1 LEU 161 H 0.02 0.60 0.03 -0.55 8.37 8.48 1nytD1 LEU 161 HA -0.11 0.01 0.49 -0.75 4.35 3.98 1nytD1 LEU 161 HB2 -0.05 0.07 0.17 -0.04 1.64 1.78 1nytD1 LEU 161 HB3 -0.56 -0.02 0.03 -0.04 1.64 1.05 1nytD1 LEU 161 HG -0.04 0.07 0.08 -0.04 1.64 1.72 1nytD1 LEU 161 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.80 1nytD1 LEU 161 HD23 -0.10 -0.02 0.03 -0.04 0.89 0.76 1nytD1 PHE 162 H 0.17 0.45 -0.38 -0.55 8.34 8.03 1nytD1 PHE 162 HA -0.03 0.16 0.82 -0.75 4.62 4.81 1nytD1 PHE 162 HB2 -0.03 0.14 -0.00 -0.04 3.15 3.22 1nytD1 PHE 162 HB3 -0.08 -0.08 0.07 -0.04 3.06 2.93 1nytD1 PHE 162 HD2 -0.03 0.11 0.00 -0.04 7.28 7.32 1nytD1 PHE 162 HE2 0.01 -0.05 -0.02 -0.04 7.38 7.27 1nytD1 PHE 162 HZ 0.01 0.33 0.04 -0.04 7.32 7.66 1nytD1 ALA 163 H 0.09 0.36 -0.29 -0.55 8.40 8.00 1nytD1 ALA 163 HA 0.05 0.11 0.41 -0.75 4.34 4.17 1nytD1 ALA 163 HB3 0.06 0.01 0.17 -0.04 1.41 1.60 1nytD1 HIS 164 H 0.20 0.10 -0.27 -0.55 8.41 7.89 1nytD1 HIS 164 HA 0.02 0.14 0.68 -0.75 4.63 4.72 1nytD1 HIS 164 HB2 0.01 -0.02 0.08 -0.04 3.26 3.29 1nytD1 HIS 164 HB3 0.00 -0.02 0.05 -0.04 3.20 3.18 1nytD1 HIS 164 HD2 0.02 -0.02 -0.20 -0.04 6.97 6.73 1nytD1 HIS 164 HE1 -0.10 0.06 0.03 -0.04 7.75 7.69 1nytD1 THR 165 H -0.40 0.47 -0.22 -0.55 8.28 7.58 1nytD1 THR 165 HA -0.27 0.09 0.73 -0.75 4.39 4.18 1nytD1 THR 165 HB -0.03 0.11 0.06 -0.04 4.32 4.43 1nytD1 THR 165 HG23 0.00 -0.03 -0.02 -0.04 1.22 1.13 1nytD1 GLY 166 H -0.05 0.41 -0.04 -0.55 8.43 8.20 1nytD1 GLY 166 HA2 -0.01 0.07 0.31 -0.51 4.01 3.87 1nytD1 GLY 166 HA3 -0.02 0.06 0.33 -0.51 4.01 3.88 1nytD1 SER 167 H 0.01 0.22 0.14 -0.55 8.46 8.28 1nytD1 SER 167 HA 0.02 0.12 0.73 -0.75 4.49 4.60 1nytD1 SER 167 HB2 0.02 0.01 0.10 -0.04 3.95 4.04 1nytD1 SER 167 HB3 0.02 0.03 0.24 -0.04 3.93 4.19 1nytD1 ILE 168 H 0.03 0.42 0.29 -0.55 8.25 8.44 1nytD1 ILE 168 HA 0.02 0.40 0.81 -0.75 4.18 4.66 1nytD1 ILE 168 HB 0.00 -0.00 -0.17 -0.04 1.89 1.68 1nytD1 ILE 168 HG12 0.03 -0.10 -0.33 -0.04 1.49 1.05 1nytD1 ILE 168 HG13 0.00 0.03 -0.07 -0.04 1.21 1.13 1nytD1 ILE 168 HG23 0.06 0.05 -0.14 -0.04 0.93 0.86 1nytD1 ILE 168 HD13 0.00 -0.01 -0.24 -0.04 0.88 0.59 1nytD1 GLN 169 H 0.02 0.56 0.34 -0.55 8.47 8.84 1nytD1 GLN 169 HA 0.02 0.11 0.69 -0.75 4.36 4.43 1nytD1 GLN 169 HB2 0.03 -0.00 0.04 -0.04 2.15 2.17 1nytD1 GLN 169 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 1nytD1 GLN 169 HG2 0.03 -0.02 -0.42 -0.04 2.40 1.95 1nytD1 GLN 169 HG3 0.03 -0.01 -0.07 -0.04 2.39 2.30 1nytD1 GLN 169 HE21 0.03 -0.03 0.07 -0.04 6.97 6.99 1nytD1 GLN 169 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.63 1nytD1 ALA 170 H 0.01 0.17 0.15 -0.55 8.40 8.18 1nytD1 ALA 170 HA -0.01 0.34 1.02 -0.75 4.34 4.94 1nytD1 ALA 170 HB3 0.00 -0.00 -0.14 -0.04 1.41 1.23 1nytD1 LEU 171 H -0.03 0.60 0.24 -0.55 8.37 8.64 1nytD1 LEU 171 HA -0.02 0.11 0.70 -0.75 4.35 4.38 1nytD1 LEU 171 HB2 -0.05 -0.03 -0.10 -0.04 1.64 1.42 1nytD1 LEU 171 HB3 -0.05 0.05 -0.13 -0.04 1.64 1.47 1nytD1 LEU 171 HG -0.09 -0.04 -0.49 -0.04 1.64 0.99 1nytD1 LEU 171 HD13 -0.50 0.03 -0.16 -0.04 0.93 0.26 1nytD1 LEU 171 HD23 -0.04 0.03 0.02 -0.04 0.89 0.86 1nytD1 SER 172 H -0.00 0.16 0.10 -0.55 8.46 8.17 1nytD1 SER 172 HA -0.01 0.08 0.68 -0.75 4.49 4.48 1nytD1 SER 172 HB2 -0.00 -0.02 0.14 -0.04 3.95 4.03 1nytD1 SER 172 HB3 0.00 0.07 0.13 -0.04 3.93 4.09 1nytD1 MET 173 H -0.01 0.16 0.14 -0.55 8.47 8.21 1nytD1 MET 173 HA 0.00 0.12 0.27 -0.75 4.52 4.16 1nytD1 MET 173 HB2 -0.02 -0.04 0.12 -0.04 2.15 2.18 1nytD1 MET 173 HB3 -0.01 0.33 0.03 -0.04 2.03 2.34 1nytD1 MET 173 HG2 -0.04 0.05 -0.14 -0.04 2.63 2.46 1nytD1 MET 173 HG3 -0.04 -0.08 -0.09 -0.04 2.56 2.31 1nytD1 MET 173 HE3 -0.08 -0.04 -0.18 -0.04 2.10 1.76 1nytD1 ASP 174 H 0.01 0.03 -0.24 -0.55 8.40 7.65 1nytD1 ASP 174 HA 0.04 0.16 0.45 -0.75 4.63 4.53 1nytD1 ASP 174 HB2 0.02 -0.03 -0.02 -0.04 2.71 2.64 1nytD1 ASP 174 HB3 0.03 0.07 0.10 -0.04 2.70 2.86 1nytD1 GLU 175 H 0.04 0.37 -0.56 -0.55 8.60 7.90 1nytD1 GLU 175 HA 0.07 0.19 0.74 -0.75 4.29 4.54 1nytD1 GLU 175 HB2 0.03 0.04 0.05 -0.04 2.09 2.16 1nytD1 GLU 175 HB3 0.06 0.07 0.10 -0.04 1.99 2.18 1nytD1 GLU 175 HG2 0.04 0.09 0.02 -0.04 2.34 2.45 1nytD1 GLU 175 HG3 0.03 -0.12 -0.10 -0.04 2.34 2.11 1nytD1 LEU 176 H 0.09 0.27 -0.18 -0.55 8.37 8.00 1nytD1 LEU 176 HA 0.16 0.12 0.36 -0.75 4.35 4.23 1nytD1 LEU 176 HB2 0.13 0.05 0.09 -0.04 1.64 1.86 1nytD1 LEU 176 HB3 0.25 0.01 0.01 -0.04 1.64 1.86 1nytD1 LEU 176 HG 0.04 0.09 -0.10 -0.04 1.64 1.63 1nytD1 LEU 176 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.86 1nytD1 LEU 176 HD23 0.05 0.01 -0.17 -0.04 0.89 0.73 1nytD1 GLU 177 H 0.13 0.04 -0.35 -0.55 8.60 7.87 1nytD1 GLU 177 HA 0.12 -0.00 0.24 -0.75 4.29 3.89 1nytD1 GLU 177 HB2 0.08 -0.05 0.05 -0.04 2.09 2.14 1nytD1 GLU 177 HB3 0.07 0.05 0.01 -0.04 1.99 2.08 1nytD1 GLU 177 HG2 0.04 -0.00 -0.04 -0.04 2.34 2.30 1nytD1 GLU 177 HG3 0.04 0.08 -0.20 -0.04 2.34 2.22 1nytD1 GLY 178 H 0.06 0.12 0.10 -0.55 8.43 8.16 1nytD1 GLY 178 HA2 -0.04 -0.02 0.33 -0.51 4.01 3.77 1nytD1 GLY 178 HA3 -0.07 0.11 0.61 -0.51 4.01 4.14 1nytD1 HIS 179 H 0.15 0.49 -0.40 -0.55 8.41 8.11 1nytD1 HIS 179 HA -0.14 0.07 0.63 -0.75 4.63 4.43 1nytD1 HIS 179 HB2 0.07 0.08 0.02 -0.04 3.26 3.39 1nytD1 HIS 179 HB3 -0.29 -0.04 -0.05 -0.04 3.20 2.77 1nytD1 HIS 179 HD2 0.06 0.16 -0.13 -0.04 6.97 7.02 1nytD1 HIS 179 HE1 0.01 -0.04 -0.05 -0.04 7.75 7.63 1nytD1 GLU 180 H -0.37 0.19 0.14 -0.55 8.60 8.01 1nytD1 GLU 180 HA -0.16 0.19 0.83 -0.75 4.29 4.39 1nytD1 GLU 180 HB2 -0.15 0.04 -0.17 -0.04 2.09 1.77 1nytD1 GLU 180 HB3 -0.18 -0.04 0.04 -0.04 1.99 1.76 1nytD1 GLU 180 HG2 -0.10 0.00 -0.28 -0.04 2.34 1.92 1nytD1 GLU 180 HG3 -0.14 0.07 -0.02 -0.04 2.34 2.21 1nytD1 PHE 181 H 0.15 0.33 0.17 -0.55 8.34 8.44 1nytD1 PHE 181 HA 0.06 0.14 0.84 -0.75 4.62 4.91 1nytD1 PHE 181 HB2 0.09 0.03 -0.12 -0.04 3.15 3.10 1nytD1 PHE 181 HB3 0.06 0.02 -0.09 -0.04 3.06 3.02 1nytD1 PHE 181 HD2 0.08 0.04 -0.30 -0.04 7.28 7.05 1nytD1 PHE 181 HE2 0.06 0.03 -0.19 -0.04 7.38 7.24 1nytD1 PHE 181 HZ -0.01 -0.02 -0.17 -0.04 7.32 7.07 1nytD1 ASP 182 H 0.18 0.59 0.38 -0.55 8.40 9.01 1nytD1 ASP 182 HA 0.03 0.19 0.91 -0.75 4.63 5.00 1nytD1 ASP 182 HB2 0.03 -0.00 0.17 -0.04 2.71 2.86 1nytD1 ASP 182 HB3 -0.12 0.05 0.15 -0.04 2.70 2.75 1nytD1 LEU 183 H 0.14 0.35 0.32 -0.55 8.37 8.63 1nytD1 LEU 183 HA 0.10 0.35 0.93 -0.75 4.35 4.98 1nytD1 LEU 183 HB2 0.21 0.16 -0.07 -0.04 1.64 1.90 1nytD1 LEU 183 HB3 0.12 -0.06 0.06 -0.04 1.64 1.72 1nytD1 LEU 183 HG 0.12 -0.12 -0.36 -0.04 1.64 1.23 1nytD1 LEU 183 HD13 0.25 0.03 -0.14 -0.04 0.93 1.03 1nytD1 LEU 183 HD23 0.11 0.05 -0.12 -0.04 0.89 0.90 1nytD1 ILE 184 H 0.15 0.66 0.38 -0.55 8.25 8.89 1nytD1 ILE 184 HA 0.02 0.18 0.99 -0.75 4.18 4.61 1nytD1 ILE 184 HB 0.26 -0.03 0.14 -0.04 1.89 2.22 1nytD1 ILE 184 HG12 0.00 -0.01 -0.08 -0.04 1.49 1.36 1nytD1 ILE 184 HG13 0.12 0.04 -0.27 -0.04 1.21 1.06 1nytD1 ILE 184 HG23 0.18 -0.03 -0.14 -0.04 0.93 0.90 1nytD1 ILE 184 HD13 0.18 0.02 -0.15 -0.04 0.88 0.89 1nytD1 ILE 185 H 0.01 0.76 0.35 -0.55 8.25 8.82 1nytD1 ILE 185 HA 0.20 0.29 1.00 -0.75 4.18 4.91 1nytD1 ILE 185 HB -0.01 -0.03 0.14 -0.04 1.89 1.96 1nytD1 ILE 185 HG12 0.09 0.03 -0.17 -0.04 1.49 1.39 1nytD1 ILE 185 HG13 0.07 0.00 -0.37 -0.04 1.21 0.88 1nytD1 ILE 185 HG23 0.06 -0.04 -0.27 -0.04 0.93 0.64 1nytD1 ILE 185 HD13 -0.03 0.01 -0.17 -0.04 0.88 0.65 1nytD1 ASN 186 H -0.08 0.70 0.40 -0.55 8.53 9.00 1nytD1 ASN 186 HA -0.34 0.12 1.03 -0.75 4.76 4.81 1nytD1 ASN 186 HB2 -1.77 0.11 0.16 -0.04 2.88 1.34 1nytD1 ASN 186 HB3 -0.48 -0.08 0.40 -0.04 2.79 2.58 1nytD1 ASN 186 HD21 -0.21 -0.02 0.09 -0.04 7.03 6.85 1nytD1 ASN 186 HD22 -0.18 -0.05 0.14 -0.04 7.74 7.61 1nytD1 ALA 187 H -0.14 0.70 0.33 -0.55 8.40 8.75 1nytD1 ALA 187 HA -0.04 0.11 0.80 -0.75 4.34 4.46 1nytD1 ALA 187 HB3 -0.05 0.01 -0.01 -0.04 1.41 1.32 1nytD1 THR 188 H -0.16 0.11 -0.07 -0.55 8.28 7.61 1nytD1 THR 188 HA -0.10 0.17 1.02 -0.75 4.39 4.72 1nytD1 THR 188 HB -0.13 -0.01 0.08 -0.04 4.32 4.22 1nytD1 THR 188 HG23 -0.14 0.02 -0.14 -0.04 1.22 0.92 1nytD1 SER 189 H -0.11 0.19 0.12 -0.55 8.46 8.11 1nytD1 SER 189 HA -0.20 0.17 0.73 -0.75 4.49 4.44 1nytD1 SER 189 HB2 -0.13 0.07 0.21 -0.04 3.95 4.06 1nytD1 SER 189 HB3 -0.10 0.01 0.09 -0.04 3.93 3.89 1nytD1 SER 190 H -0.20 0.16 -0.57 -0.55 8.46 7.30 1nytD1 SER 190 HA -0.16 0.16 0.35 -0.75 4.49 4.09 1nytD1 SER 190 HB2 -0.14 0.05 -0.43 -0.04 3.95 3.39 1nytD1 SER 190 HB3 -0.14 -0.04 -0.15 -0.04 3.93 3.56 1nytD1 GLY 191 H -0.38 0.06 -0.03 -0.55 8.43 7.53 1nytD1 GLY 191 HA2 -0.16 0.32 0.27 -0.51 4.01 3.93 1nytD1 GLY 191 HA3 -0.43 -0.03 0.32 -0.51 4.01 3.36 1nytD1 ILE 192 H -0.60 0.07 -0.37 -0.55 8.25 6.81 1nytD1 ILE 192 HA -0.15 0.12 0.38 -0.75 4.18 3.78 1nytD1 ILE 192 HB -0.36 -0.07 0.07 -0.04 1.89 1.49 1nytD1 ILE 192 HG12 -0.03 0.05 -0.03 -0.04 1.49 1.43 1nytD1 ILE 192 HG13 0.05 0.03 0.11 -0.04 1.21 1.37 1nytD1 ILE 192 HG23 -0.17 0.04 -0.04 -0.04 0.93 0.72 1nytD1 ILE 192 HD13 0.03 -0.00 0.02 -0.04 0.88 0.89 1nytD1 SER 193 H -0.16 0.19 -0.23 -0.55 8.46 7.71 1nytD1 SER 193 HA -0.05 0.21 0.76 -0.75 4.49 4.66 1nytD1 SER 193 HB2 -0.05 0.03 0.18 -0.04 3.95 4.06 1nytD1 SER 193 HB3 -0.08 -0.04 0.07 -0.04 3.93 3.84 1nytD1 GLY 194 H -0.08 0.40 -0.46 -0.55 8.43 7.75 1nytD1 GLY 194 HA2 -0.00 0.05 0.31 -0.51 4.01 3.86 1nytD1 GLY 194 HA3 -0.01 0.10 0.49 -0.51 4.01 4.08 1nytD1 ASP 195 H -0.08 0.18 -0.27 -0.55 8.40 7.68 1nytD1 ASP 195 HA -0.05 0.17 0.39 -0.75 4.63 4.39 1nytD1 ASP 195 HB2 -0.10 0.02 -0.02 -0.04 2.71 2.57 1nytD1 ASP 195 HB3 -0.08 -0.05 -0.02 -0.04 2.70 2.50 1nytD1 ILE 196 H -0.10 0.29 0.10 -0.55 8.25 7.99 1nytD1 ILE 196 HA -0.10 0.03 0.69 -0.75 4.18 4.04 1nytD1 ILE 196 HB -0.17 0.00 -0.07 -0.04 1.89 1.61 1nytD1 ILE 196 HG12 -0.01 -0.08 -0.18 -0.04 1.49 1.19 1nytD1 ILE 196 HG13 -0.00 0.03 -0.39 -0.04 1.21 0.80 1nytD1 ILE 196 HG23 -0.62 0.01 -0.22 -0.04 0.93 0.06 1nytD1 ILE 196 HD13 0.02 0.15 -0.25 -0.04 0.88 0.76 1nytD1 PRO 197 HA -0.15 0.03 0.55 -0.51 4.44 4.36 1nytD1 PRO 197 HB2 -0.17 0.07 -0.09 -0.04 2.28 2.06 1nytD1 PRO 197 HB3 -0.16 -0.07 0.05 -0.04 2.02 1.79 1nytD1 PRO 197 HG2 -0.22 0.13 0.06 -0.04 2.03 1.96 1nytD1 PRO 197 HG3 -0.29 -0.06 0.06 -0.04 2.03 1.70 1nytD1 PRO 197 HD2 -0.09 0.16 0.18 -0.04 3.68 3.90 1nytD1 PRO 197 HD3 -0.18 0.01 0.11 -0.04 3.65 3.55 1nytD1 ALA 198 H -0.11 0.04 0.09 -0.55 8.40 7.87 1nytD1 ALA 198 HA -0.14 0.22 0.33 -0.75 4.34 3.99 1nytD1 ALA 198 HB3 -0.05 -0.00 0.14 -0.04 1.41 1.45 1nytD1 ILE 199 H -0.21 0.47 -0.22 -0.55 8.25 7.73 1nytD1 ILE 199 HA 0.02 0.15 0.75 -0.75 4.18 4.34 1nytD1 ILE 199 HB 0.09 0.12 -0.01 -0.04 1.89 2.04 1nytD1 ILE 199 HG12 -0.22 -0.03 -0.08 -0.04 1.49 1.13 1nytD1 ILE 199 HG13 -0.14 0.05 -0.20 -0.04 1.21 0.88 1nytD1 ILE 199 HG23 -0.05 -0.05 -0.16 -0.04 0.93 0.62 1nytD1 ILE 199 HD13 0.21 0.00 -0.13 -0.04 0.88 0.92 1nytD1 PRO 200 HA 0.20 0.07 0.45 -0.51 4.44 4.65 1nytD1 PRO 200 HB2 0.16 -0.03 -0.06 -0.04 2.28 2.31 1nytD1 PRO 200 HB3 0.12 0.05 0.07 -0.04 2.02 2.22 1nytD1 PRO 200 HG2 0.15 0.04 -0.09 -0.04 2.03 2.08 1nytD1 PRO 200 HG3 0.11 0.08 0.06 -0.04 2.03 2.24 1nytD1 PRO 200 HD2 0.15 0.10 0.12 -0.04 3.68 4.01 1nytD1 PRO 200 HD3 0.09 0.22 0.25 -0.04 3.65 4.17 1nytD1 SER 201 H 0.24 0.16 0.17 -0.55 8.46 8.48 1nytD1 SER 201 HA 0.07 0.11 0.40 -0.75 4.49 4.31 1nytD1 SER 201 HB2 -0.21 0.08 0.10 -0.04 3.95 3.89 1nytD1 SER 201 HB3 0.12 -0.01 0.13 -0.04 3.93 4.14 1nytD1 SER 202 H 0.11 -0.04 -0.31 -0.55 8.46 7.67 1nytD1 SER 202 HA 0.03 0.17 0.27 -0.75 4.49 4.21 1nytD1 SER 202 HB2 0.05 0.07 0.06 -0.04 3.95 4.10 1nytD1 SER 202 HB3 0.05 -0.04 0.06 -0.04 3.93 3.96 1nytD1 LEU 203 H 0.18 0.30 -0.59 -0.55 8.37 7.72 1nytD1 LEU 203 HA 0.22 0.11 0.41 -0.75 4.35 4.34 1nytD1 LEU 203 HB2 0.26 0.03 -0.08 -0.04 1.64 1.81 1nytD1 LEU 203 HB3 0.32 -0.05 -0.02 -0.04 1.64 1.84 1nytD1 LEU 203 HG 0.24 -0.01 -0.05 -0.04 1.64 1.78 1nytD1 LEU 203 HD13 0.22 -0.04 -0.08 -0.04 0.93 0.99 1nytD1 LEU 203 HD23 0.32 0.00 -0.13 -0.04 0.89 1.04 1nytD1 ILE 204 H 0.04 0.35 -0.23 -0.55 8.25 7.85 1nytD1 ILE 204 HA -0.10 -0.00 0.59 -0.75 4.18 3.92 1nytD1 ILE 204 HB -0.18 0.15 0.11 -0.04 1.89 1.93 1nytD1 ILE 204 HG12 -0.08 -0.00 -0.01 -0.04 1.49 1.36 1nytD1 ILE 204 HG13 -0.39 -0.03 -0.01 -0.04 1.21 0.74 1nytD1 ILE 204 HG23 -0.16 0.00 -0.33 -0.04 0.93 0.41 1nytD1 ILE 204 HD13 0.09 -0.02 -0.17 -0.04 0.88 0.74 1nytD1 HIS 205 H -0.41 0.19 0.16 -0.55 8.41 7.80 1nytD1 HIS 205 HA -0.04 0.17 0.57 -0.75 4.63 4.57 1nytD1 HIS 205 HB2 -0.03 0.01 0.07 -0.04 3.26 3.27 1nytD1 HIS 205 HB3 -0.02 0.08 -0.14 -0.04 3.20 3.08 1nytD1 HIS 205 HD2 0.02 0.09 -0.18 -0.04 6.97 6.85 1nytD1 HIS 205 HE1 -0.06 -0.03 -0.04 -0.04 7.75 7.58 1nytD1 PRO 206 HA -0.02 0.06 0.52 -0.51 4.44 4.49 1nytD1 PRO 206 HB2 0.02 0.01 0.09 -0.04 2.28 2.36 1nytD1 PRO 206 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 1nytD1 PRO 206 HG2 0.01 0.01 0.10 -0.04 2.03 2.11 1nytD1 PRO 206 HG3 -0.00 0.07 0.11 -0.04 2.03 2.17 1nytD1 PRO 206 HD2 0.08 0.09 0.20 -0.04 3.68 4.01 1nytD1 PRO 206 HD3 0.04 0.17 0.20 -0.04 3.65 4.03 1nytD1 GLY 207 H -0.04 0.10 0.29 -0.55 8.43 8.23 1nytD1 GLY 207 HA2 -0.04 -0.02 0.38 -0.51 4.01 3.81 1nytD1 GLY 207 HA3 -0.03 0.15 0.66 -0.51 4.01 4.28 1nytD1 ILE 208 H -0.20 0.32 -0.04 -0.55 8.25 7.78 1nytD1 ILE 208 HA -0.30 0.18 0.59 -0.75 4.18 3.90 1nytD1 ILE 208 HB -0.82 0.07 0.12 -0.04 1.89 1.23 1nytD1 ILE 208 HG12 -0.08 0.03 -0.14 -0.04 1.49 1.26 1nytD1 ILE 208 HG13 -0.15 0.07 -0.11 -0.04 1.21 0.98 1nytD1 ILE 208 HG23 -0.18 -0.03 -0.08 -0.04 0.93 0.59 1nytD1 ILE 208 HD13 -0.12 -0.03 -0.07 -0.04 0.88 0.62 1nytD1 TYR 209 H -0.22 0.65 0.41 -0.55 8.29 8.58 1nytD1 TYR 209 HA -0.32 0.21 1.03 -0.75 4.56 4.73 1nytD1 TYR 209 HB2 -0.24 -0.07 0.26 -0.04 3.06 2.96 1nytD1 TYR 209 HB3 -1.05 -0.07 0.06 -0.04 2.98 1.89 1nytD1 TYR 209 HD2 -0.28 0.00 0.01 -0.04 7.15 6.85 1nytD1 TYR 209 HE2 -0.06 -0.07 -0.07 -0.04 6.85 6.61 1nytD1 CYS 210 H 0.09 0.75 0.37 -0.55 8.50 9.17 1nytD1 CYS 210 HA 0.25 0.20 1.07 -0.75 4.58 5.34 1nytD1 CYS 210 HB2 0.07 -0.02 0.11 -0.04 2.97 3.09 1nytD1 CYS 210 HB3 0.11 -0.09 0.02 -0.04 2.97 2.97 1nytD1 TYR 211 H 0.44 0.74 0.43 -0.55 8.29 9.34 1nytD1 TYR 211 HA 0.27 0.35 1.10 -0.75 4.56 5.52 1nytD1 TYR 211 HB2 0.34 0.06 -0.12 -0.04 3.06 3.30 1nytD1 TYR 211 HB3 0.18 -0.09 0.07 -0.04 2.98 3.10 1nytD1 TYR 211 HD2 0.04 -0.06 -0.31 -0.04 7.15 6.78 1nytD1 TYR 211 HE2 -0.04 -0.06 -0.19 -0.04 6.85 6.51 1nytD1 ASP 212 H -0.18 0.70 0.41 -0.55 8.40 8.78 1nytD1 ASP 212 HA 0.08 0.04 1.09 -0.75 4.63 5.09 1nytD1 ASP 212 HB2 0.34 0.00 0.05 -0.04 2.71 3.06 1nytD1 ASP 212 HB3 0.09 0.09 0.24 -0.04 2.70 3.08 1nytD1 MET 213 H 0.10 0.59 0.30 -0.55 8.47 8.92 1nytD1 MET 213 HA 0.24 0.08 0.64 -0.75 4.52 4.72 1nytD1 MET 213 HB2 0.08 0.03 0.19 -0.04 2.15 2.40 1nytD1 MET 213 HB3 0.12 -0.06 -0.01 -0.04 2.03 2.05 1nytD1 MET 213 HG2 0.20 0.01 -0.01 -0.04 2.63 2.79 1nytD1 MET 213 HG3 0.14 0.11 -0.03 -0.04 2.56 2.74 1nytD1 MET 213 HE3 0.01 0.04 -0.18 -0.04 2.10 1.92 1nytD1 PHE 214 H 0.18 0.01 -0.05 -0.55 8.34 7.93 1nytD1 PHE 214 HA -0.17 0.14 0.70 -0.75 4.62 4.54 1nytD1 PHE 214 HB2 -0.08 -0.00 0.13 -0.04 3.15 3.15 1nytD1 PHE 214 HB3 -0.04 -0.07 0.07 -0.04 3.06 2.98 1nytD1 PHE 214 HD2 -0.13 -0.05 -0.01 -0.04 7.28 7.06 1nytD1 PHE 214 HE2 -0.11 0.07 -0.08 -0.04 7.38 7.23 1nytD1 PHE 214 HZ -0.09 0.09 -0.07 -0.04 7.32 7.22 1nytD1 TYR 215 H -1.54 0.39 0.21 -0.55 8.29 6.80 1nytD1 TYR 215 HA -0.27 0.07 0.53 -0.75 4.56 4.14 1nytD1 TYR 215 HB2 -0.18 0.15 0.05 -0.04 3.06 3.03 1nytD1 TYR 215 HB3 -0.16 -0.20 0.01 -0.04 2.98 2.59 1nytD1 TYR 215 HD2 -0.13 0.06 -0.35 -0.04 7.15 6.69 1nytD1 TYR 215 HE2 -0.03 0.04 -0.06 -0.04 6.85 6.77 1nytD1 GLN 216 H -0.11 0.38 0.15 -0.55 8.47 8.34 1nytD1 GLN 216 HA -0.16 0.08 0.43 -0.75 4.36 3.95 1nytD1 GLN 216 HB2 -0.07 0.01 0.11 -0.04 2.15 2.17 1nytD1 GLN 216 HB3 -0.33 -0.01 -0.13 -0.04 2.02 1.50 1nytD1 GLN 216 HG2 -0.07 -0.27 -0.40 -0.04 2.40 1.62 1nytD1 GLN 216 HG3 -0.03 0.27 -0.75 -0.04 2.39 1.84 1nytD1 GLN 216 HE21 0.06 -0.09 -0.04 -0.04 6.97 6.85 1nytD1 GLN 216 HE22 0.02 0.48 -0.11 -0.04 7.69 8.04 1nytD1 LYS 217 H -0.04 0.12 0.10 -0.55 8.42 8.04 1nytD1 LYS 217 HA -0.03 -0.02 0.69 -0.75 4.32 4.21 1nytD1 LYS 217 HB2 -0.02 0.07 0.02 -0.04 1.87 1.89 1nytD1 LYS 217 HB3 -0.03 0.06 0.14 -0.04 1.79 1.92 1nytD1 LYS 217 HG2 -0.01 -0.01 0.14 -0.04 1.46 1.54 1nytD1 LYS 217 HG3 -0.02 0.05 0.06 -0.04 1.46 1.51 1nytD1 LYS 217 HD2 -0.04 0.06 0.06 -0.04 1.69 1.74 1nytD1 LYS 217 HD3 -0.04 -0.12 0.15 -0.04 1.68 1.63 1nytD1 LYS 217 HE2 -0.01 0.03 0.05 -0.04 2.99 3.01 1nytD1 LYS 217 HE3 -0.03 -0.06 0.10 -0.04 2.99 2.96 1nytD1 GLY 218 H -0.02 0.06 0.18 -0.55 8.43 8.11 1nytD1 GLY 218 HA2 -0.00 0.04 0.32 -0.51 4.01 3.85 1nytD1 GLY 218 HA3 0.00 0.10 0.51 -0.51 4.01 4.11 1nytD1 LYS 219 H 0.02 0.13 0.10 -0.55 8.42 8.11 1nytD1 LYS 219 HA 0.02 0.02 0.31 -0.75 4.32 3.92 1nytD1 THR 220 H 0.07 0.03 0.10 -0.55 8.28 7.93 1nytD1 THR 220 HA 0.16 0.26 0.55 -0.75 4.39 4.60 1nytD1 THR 220 HB 0.35 -0.01 0.07 -0.04 4.32 4.69 1nytD1 THR 220 HG23 0.06 0.05 -0.14 -0.04 1.22 1.14 1nytD1 PRO 221 HA 0.11 0.15 0.40 -0.51 4.44 4.58 1nytD1 PRO 221 HB2 0.06 0.02 -0.09 -0.04 2.28 2.23 1nytD1 PRO 221 HB3 0.05 0.19 -0.07 -0.04 2.02 2.16 1nytD1 PRO 221 HG2 0.03 0.07 0.07 -0.04 2.03 2.15 1nytD1 PRO 221 HG3 0.07 0.12 0.06 -0.04 2.03 2.25 1nytD1 PRO 221 HD2 0.20 -0.09 0.19 -0.04 3.68 3.93 1nytD1 PRO 221 HD3 0.21 0.23 0.18 -0.04 3.65 4.22 1nytD1 PHE 222 H 0.25 0.06 -0.17 -0.55 8.34 7.93 1nytD1 PHE 222 HA 0.03 0.15 0.32 -0.75 4.62 4.37 1nytD1 PHE 222 HB2 -0.04 -0.01 0.11 -0.04 3.15 3.17 1nytD1 PHE 222 HB3 0.06 -0.08 0.09 -0.04 3.06 3.08 1nytD1 PHE 222 HD2 -0.05 -0.02 -0.07 -0.04 7.28 7.11 1nytD1 PHE 222 HE2 0.04 0.08 -0.16 -0.04 7.38 7.30 1nytD1 PHE 222 HZ 0.10 0.08 -0.15 -0.04 7.32 7.31 1nytD1 LEU 223 H 0.18 0.01 -0.27 -0.55 8.37 7.75 1nytD1 LEU 223 HA -0.17 0.10 0.30 -0.75 4.35 3.83 1nytD1 LEU 223 HB2 0.08 -0.07 0.04 -0.04 1.64 1.64 1nytD1 LEU 223 HB3 0.03 0.10 -0.05 -0.04 1.64 1.68 1nytD1 LEU 223 HG 0.25 -0.14 -0.06 -0.04 1.64 1.65 1nytD1 LEU 223 HD13 0.05 0.03 -0.24 -0.04 0.93 0.73 1nytD1 LEU 223 HD23 0.08 0.03 -0.19 -0.04 0.89 0.77 1nytD1 ALA 224 H 0.08 0.48 -0.34 -0.55 8.40 8.08 1nytD1 ALA 224 HA 0.03 0.05 0.42 -0.75 4.34 4.08 1nytD1 ALA 224 HB3 0.07 0.03 -0.00 -0.04 1.41 1.47 1nytD1 TRP 225 H 0.23 0.48 -0.19 -0.55 7.97 7.94 1nytD1 TRP 225 HA -0.04 0.03 0.40 -0.75 4.62 4.26 1nytD1 TRP 225 HB2 -0.02 0.03 0.09 -0.04 3.23 3.29 1nytD1 TRP 225 HB3 -0.10 0.10 0.17 -0.04 3.23 3.35 1nytD1 TRP 225 HD1 0.00 -0.01 -0.02 -0.04 7.22 7.15 1nytD1 TRP 225 HE1 0.01 -0.02 -0.04 -0.04 10.20 10.11 1nytD1 TRP 225 HE3 -0.25 0.04 -0.18 -0.04 7.59 7.16 1nytD1 TRP 225 HZ2 0.03 -0.03 -0.15 -0.04 7.44 7.25 1nytD1 TRP 225 HZ3 -0.02 -0.03 -0.14 -0.04 7.13 6.90 1nytD1 TRP 225 HH2 0.04 0.12 -0.38 -0.04 7.19 6.93 1nytD1 CYS 226 H 0.02 0.41 -0.18 -0.55 8.50 8.20 1nytD1 CYS 226 HA -0.24 0.05 0.26 -0.75 4.58 3.90 1nytD1 CYS 226 HB2 -0.17 0.03 0.09 -0.04 2.97 2.88 1nytD1 CYS 226 HB3 -0.11 -0.00 -0.07 -0.04 2.97 2.74 1nytD1 GLU 227 H -0.07 0.51 -0.15 -0.55 8.60 8.34 1nytD1 GLU 227 HA -0.07 0.26 0.42 -0.75 4.29 4.14 1nytD1 GLU 227 HB2 -0.03 -0.01 0.11 -0.04 2.09 2.13 1nytD1 GLU 227 HB3 -0.03 0.03 0.10 -0.04 1.99 2.04 1nytD1 GLU 227 HG2 -0.03 -0.02 -0.06 -0.04 2.34 2.18 1nytD1 GLU 227 HG3 -0.02 0.16 0.09 -0.04 2.34 2.53 1nytD1 GLN 228 H -0.11 0.47 -0.21 -0.55 8.47 8.07 1nytD1 GLN 228 HA -0.09 0.02 0.42 -0.75 4.36 3.95 1nytD1 GLN 228 HB2 -0.19 0.13 0.12 -0.04 2.15 2.17 1nytD1 GLN 228 HB3 -0.15 -0.05 -0.03 -0.04 2.02 1.75 1nytD1 GLN 228 HG2 -0.05 -0.05 0.03 -0.04 2.40 2.29 1nytD1 GLN 228 HG3 -0.04 0.08 0.04 -0.04 2.39 2.43 1nytD1 GLN 228 HE21 0.06 -0.07 -0.14 -0.04 6.97 6.78 1nytD1 GLN 228 HE22 0.03 0.16 -0.47 -0.04 7.69 7.37 1nytD1 ARG 229 H -0.31 0.32 -0.40 -0.55 8.46 7.53 1nytD1 ARG 229 HA -0.22 0.10 0.71 -0.75 4.34 4.17 1nytD1 ARG 229 HB2 -0.58 0.07 0.14 -0.04 1.90 1.49 1nytD1 ARG 229 HB3 -0.36 0.03 0.16 -0.04 1.80 1.58 1nytD1 ARG 229 HG2 -0.41 -0.04 0.04 -0.04 1.67 1.22 1nytD1 ARG 229 HG3 -0.49 -0.04 -0.13 -0.04 1.67 0.97 1nytD1 ARG 229 HD2 -1.99 0.18 -0.04 -0.04 3.22 1.32 1nytD1 ARG 229 HD3 -1.48 -0.06 0.03 -0.04 3.22 1.67 1nytD1 GLY 230 H -0.13 0.36 -0.38 -0.55 8.43 7.73 1nytD1 GLY 230 HA2 -0.07 0.00 0.16 -0.51 4.01 3.59 1nytD1 GLY 230 HA3 -0.08 0.17 0.72 -0.51 4.01 4.31 1nytD1 SER 231 H -0.12 0.42 -0.07 -0.55 8.46 8.14 1nytD1 SER 231 HA -0.07 0.07 0.58 -0.75 4.49 4.31 1nytD1 SER 231 HB2 -0.09 0.01 -0.08 -0.04 3.95 3.75 1nytD1 SER 231 HB3 -0.07 -0.10 -0.32 -0.04 3.93 3.40 1nytD1 LYS 232 H -0.02 0.14 0.22 -0.55 8.42 8.21 1nytD1 LYS 232 HA 0.00 0.19 0.84 -0.75 4.32 4.60 1nytD1 ARG 233 H 0.02 0.18 0.01 -0.55 8.46 8.12 1nytD1 ARG 233 HA 0.14 0.16 0.87 -0.75 4.34 4.75 1nytD1 ARG 233 HB2 0.06 0.09 0.35 -0.04 1.90 2.36 1nytD1 ARG 233 HB3 -0.03 0.02 0.10 -0.04 1.80 1.85 1nytD1 ARG 233 HG2 0.07 -0.13 -0.12 -0.04 1.67 1.46 1nytD1 ARG 233 HG3 0.25 0.09 -0.04 -0.04 1.67 1.93 1nytD1 ARG 233 HD2 0.09 0.15 -0.22 -0.04 3.22 3.20 1nytD1 ARG 233 HD3 0.10 -0.02 -0.05 -0.04 3.22 3.21 1nytD1 ASN 234 H 0.18 0.30 0.05 -0.55 8.53 8.51 1nytD1 ASN 234 HA 0.20 0.30 0.97 -0.75 4.76 5.48 1nytD1 ASN 234 HB2 0.06 0.02 -0.00 -0.04 2.88 2.92 1nytD1 ASN 234 HB3 0.06 -0.10 -0.04 -0.04 2.79 2.67 1nytD1 ASN 234 HD21 -0.01 0.41 -0.32 -0.04 7.03 7.07 1nytD1 ASN 234 HD22 0.02 0.00 -0.18 -0.04 7.74 7.54 1nytD1 ALA 235 H 0.19 0.58 0.41 -0.55 8.40 9.03 1nytD1 ALA 235 HA -0.04 0.09 0.84 -0.75 4.34 4.47 1nytD1 ALA 235 HB3 -0.16 0.03 0.02 -0.04 1.41 1.25 1nytD1 ASP 236 H -0.12 0.13 0.20 -0.55 8.40 8.06 1nytD1 ASP 236 HA -0.17 0.14 0.96 -0.75 4.63 4.81 1nytD1 ASP 236 HB2 -0.00 0.15 0.41 -0.04 2.71 3.23 1nytD1 ASP 236 HB3 -0.02 -0.02 0.16 -0.04 2.70 2.77 1nytD1 GLY 237 H 0.05 0.41 0.06 -0.55 8.43 8.41 1nytD1 GLY 237 HA2 0.00 0.07 0.33 -0.51 4.01 3.91 1nytD1 GLY 237 HA3 0.19 0.25 0.25 -0.51 4.01 4.19 1nytD1 LEU 238 H -0.12 0.15 -0.30 -0.55 8.37 7.55 1nytD1 LEU 238 HA -0.48 0.06 0.34 -0.75 4.35 3.51 1nytD1 LEU 238 HB2 -0.15 0.02 0.06 -0.04 1.64 1.52 1nytD1 LEU 238 HB3 -0.16 0.06 -0.07 -0.04 1.64 1.42 1nytD1 LEU 238 HG -0.19 0.11 -0.09 -0.04 1.64 1.44 1nytD1 LEU 238 HD13 -0.55 0.00 -0.04 -0.04 0.93 0.30 1nytD1 LEU 238 HD23 -0.25 -0.01 -0.04 -0.04 0.89 0.55 1nytD1 GLY 239 H -0.05 0.23 -0.16 -0.55 8.43 7.91 1nytD1 GLY 239 HA2 -0.02 0.07 0.40 -0.51 4.01 3.94 1nytD1 GLY 239 HA3 0.00 0.14 0.27 -0.51 4.01 3.91 1nytD1 MET 240 H 0.12 0.16 -0.27 -0.55 8.47 7.94 1nytD1 MET 240 HA 0.06 0.14 0.31 -0.75 4.52 4.27 1nytD1 MET 240 HB2 0.20 0.02 0.02 -0.04 2.15 2.35 1nytD1 MET 240 HB3 0.18 0.16 0.11 -0.04 2.03 2.44 1nytD1 MET 240 HG2 0.10 -0.03 -0.27 -0.04 2.63 2.38 1nytD1 MET 240 HG3 0.05 -0.05 -0.15 -0.04 2.56 2.38 1nytD1 MET 240 HE3 0.05 -0.01 -0.03 -0.04 2.10 2.06 1nytD1 LEU 241 H 0.01 0.53 -0.17 -0.55 8.37 8.19 1nytD1 LEU 241 HA 0.08 -0.03 0.38 -0.75 4.35 4.03 1nytD1 LEU 241 HB2 -0.02 0.00 0.07 -0.04 1.64 1.66 1nytD1 LEU 241 HB3 -0.16 0.19 0.17 -0.04 1.64 1.80 1nytD1 LEU 241 HG -0.00 0.02 -0.30 -0.04 1.64 1.32 1nytD1 LEU 241 HD13 0.14 -0.03 -0.01 -0.04 0.93 0.99 1nytD1 LEU 241 HD23 -0.19 -0.01 -0.06 -0.04 0.89 0.59 1nytD1 VAL 242 H -0.01 0.49 -0.14 -0.55 8.24 8.03 1nytD1 VAL 242 HA 0.03 0.03 0.42 -0.75 4.13 3.86 1nytD1 VAL 242 HB 0.02 0.05 0.09 -0.04 2.12 2.23 1nytD1 VAL 242 HG13 0.10 0.01 -0.06 -0.04 0.97 0.97 1nytD1 VAL 242 HG23 -0.05 0.04 -0.06 -0.04 0.95 0.84 1nytD1 ALA 243 H 0.05 0.58 -0.11 -0.55 8.40 8.38 1nytD1 ALA 243 HA 0.08 0.04 0.52 -0.75 4.34 4.22 1nytD1 ALA 243 HB3 0.06 0.02 0.12 -0.04 1.41 1.56 1nytD1 GLN 244 H 0.08 0.76 -0.06 -0.55 8.47 8.70 1nytD1 GLN 244 HA 0.07 0.05 0.50 -0.75 4.36 4.23 1nytD1 GLN 244 HB2 0.07 -0.20 -0.17 -0.04 2.15 1.81 1nytD1 GLN 244 HB3 0.06 0.01 0.05 -0.04 2.02 2.09 1nytD1 GLN 244 HG2 0.10 -0.11 -0.05 -0.04 2.40 2.30 1nytD1 GLN 244 HG3 0.10 0.27 0.17 -0.04 2.39 2.88 1nytD1 GLN 244 HE21 0.22 -0.07 -0.06 -0.04 6.97 7.01 1nytD1 GLN 244 HE22 0.14 0.22 0.08 -0.04 7.69 8.09 1nytD1 ALA 245 H 0.12 0.43 -0.35 -0.55 8.40 8.06 1nytD1 ALA 245 HA 0.23 -0.02 0.40 -0.75 4.34 4.20 1nytD1 ALA 245 HB3 0.06 0.05 0.07 -0.04 1.41 1.55 1nytD1 ALA 246 H 0.11 0.52 -0.12 -0.55 8.40 8.36 1nytD1 ALA 246 HA -0.59 0.04 0.42 -0.75 4.34 3.45 1nytD1 ALA 246 HB3 -0.30 0.05 0.08 -0.04 1.41 1.20 1nytD1 HIS 247 H 0.10 0.51 -0.18 -0.55 8.41 8.30 1nytD1 HIS 247 HA -0.08 0.07 0.50 -0.75 4.63 4.36 1nytD1 HIS 247 HB2 -0.04 0.07 0.12 -0.04 3.26 3.37 1nytD1 HIS 247 HB3 -0.06 -0.08 0.03 -0.04 3.20 3.05 1nytD1 HIS 247 HD2 -0.05 0.21 -0.02 -0.04 6.97 7.07 1nytD1 HIS 247 HE1 -0.04 0.03 -0.05 -0.04 7.75 7.65 1nytD1 ALA 248 H -0.02 0.42 -0.27 -0.55 8.40 7.99 1nytD1 ALA 248 HA -0.45 -0.02 0.54 -0.75 4.34 3.66 1nytD1 ALA 248 HB3 -0.46 0.02 0.07 -0.04 1.41 1.00 1nytD1 PHE 249 H 0.07 0.56 -0.09 -0.55 8.34 8.32 1nytD1 PHE 249 HA 0.20 0.01 0.37 -0.75 4.62 4.44 1nytD1 PHE 249 HB2 0.04 -0.02 0.10 -0.04 3.15 3.22 1nytD1 PHE 249 HB3 -0.28 0.16 0.17 -0.04 3.06 3.07 1nytD1 PHE 249 HD2 -0.07 0.11 -0.16 -0.04 7.28 7.12 1nytD1 PHE 249 HE2 -0.27 0.03 -0.15 -0.04 7.38 6.95 1nytD1 PHE 249 HZ -0.27 0.03 -0.18 -0.04 7.32 6.85 1nytD1 LEU 250 H -0.04 0.48 -0.19 -0.55 8.37 8.08 1nytD1 LEU 250 HA 0.06 0.06 0.38 -0.75 4.35 4.10 1nytD1 LEU 250 HB2 -0.15 0.01 -0.06 -0.04 1.64 1.40 1nytD1 LEU 250 HB3 -0.12 0.07 0.10 -0.04 1.64 1.64 1nytD1 LEU 250 HG -0.03 0.02 -0.32 -0.04 1.64 1.27 1nytD1 LEU 250 HD13 -0.02 -0.04 -0.25 -0.04 0.93 0.57 1nytD1 LEU 250 HD23 -0.08 -0.02 -0.08 -0.04 0.89 0.67 1nytD1 LEU 251 H -0.17 0.43 -0.23 -0.55 8.37 7.86 1nytD1 LEU 251 HA -0.03 -0.00 0.46 -0.75 4.35 4.02 1nytD1 LEU 251 HB2 -0.13 -0.07 0.09 -0.04 1.64 1.48 1nytD1 LEU 251 HB3 -0.45 0.15 0.15 -0.04 1.64 1.44 1nytD1 LEU 251 HG 0.05 0.10 -0.25 -0.04 1.64 1.49 1nytD1 LEU 251 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1nytD1 LEU 251 HD23 -0.06 -0.04 -0.15 -0.04 0.89 0.60 1nytD1 TRP 252 H -0.17 0.43 -0.19 -0.55 7.97 7.50 1nytD1 TRP 252 HA -0.08 0.06 0.26 -0.75 4.62 4.10 1nytD1 TRP 252 HB2 -0.51 0.05 0.07 -0.04 3.23 2.79 1nytD1 TRP 252 HB3 -0.48 -0.00 -0.04 -0.04 3.23 2.67 1nytD1 TRP 252 HD1 0.10 0.02 -0.10 -0.04 7.22 7.21 1nytD1 TRP 252 HE1 0.21 0.24 -0.00 -0.04 10.20 10.60 1nytD1 TRP 252 HE3 -0.01 0.05 -0.17 -0.04 7.59 7.42 1nytD1 TRP 252 HZ2 0.26 0.04 -0.18 -0.04 7.44 7.53 1nytD1 TRP 252 HZ3 0.44 -0.03 -0.17 -0.04 7.13 7.33 1nytD1 TRP 252 HH2 0.36 -0.10 -0.24 -0.04 7.19 7.16 1nytD1 HIS 253 H -0.04 0.40 -0.08 -0.55 8.41 8.14 1nytD1 HIS 253 HA 0.01 0.23 1.00 -0.75 4.63 5.11 1nytD1 HIS 253 HB2 -0.43 0.07 -0.00 -0.04 3.26 2.86 1nytD1 HIS 253 HB3 -0.11 -0.04 0.04 -0.04 3.20 3.04 1nytD1 HIS 253 HD2 -1.99 -0.05 -0.05 -0.04 6.97 4.83 1nytD1 HIS 253 HE1 0.08 0.03 0.00 -0.04 7.75 7.82 1nytD1 GLY 254 H 0.05 0.41 0.03 -0.55 8.43 8.37 1nytD1 GLY 254 HA2 0.04 0.05 0.32 -0.51 4.01 3.90 1nytD1 GLY 254 HA3 0.05 0.04 0.28 -0.51 4.01 3.88 1nytD1 VAL 255 H 0.14 0.24 -0.19 -0.55 8.24 7.88 1nytD1 VAL 255 HA 0.01 0.07 0.42 -0.75 4.13 3.88 1nytD1 VAL 255 HB 0.04 0.00 -0.00 -0.04 2.12 2.12 1nytD1 VAL 255 HG13 0.17 0.01 -0.21 -0.04 0.97 0.90 1nytD1 VAL 255 HG23 -0.03 0.01 -0.17 -0.04 0.95 0.72 1nytD1 LEU 256 H -0.08 0.16 0.05 -0.55 8.37 7.96 1nytD1 LEU 256 HA -0.21 0.17 0.75 -0.75 4.35 4.31 1nytD1 LEU 256 HB2 -0.19 -0.04 0.01 -0.04 1.64 1.38 1nytD1 LEU 256 HB3 -0.16 -0.02 0.08 -0.04 1.64 1.50 1nytD1 LEU 256 HG -0.32 0.29 -0.19 -0.04 1.64 1.38 1nytD1 LEU 256 HD13 -0.61 0.01 -0.15 -0.04 0.93 0.14 1nytD1 LEU 256 HD23 -0.19 -0.03 -0.06 -0.04 0.89 0.57 1nytD1 PRO 257 HA -0.35 0.14 0.53 -0.51 4.44 4.25 1nytD1 PRO 257 HB2 -0.82 0.04 -0.03 -0.04 2.28 1.42 1nytD1 PRO 257 HB3 -0.88 0.11 0.05 -0.04 2.02 1.25 1nytD1 PRO 257 HG2 -1.84 -0.07 -0.02 -0.04 2.03 0.06 1nytD1 PRO 257 HG3 -1.94 0.05 0.02 -0.04 2.03 0.11 1nytD1 PRO 257 HD2 -0.55 0.05 0.23 -0.04 3.68 3.36 1nytD1 PRO 257 HD3 -0.48 0.31 0.17 -0.04 3.65 3.61 1nytD1 ASP 258 H -0.19 0.17 0.11 -0.55 8.40 7.94 1nytD1 ASP 258 HA -0.12 0.08 0.61 -0.75 4.63 4.45 1nytD1 ASP 258 HB2 -0.07 0.03 0.14 -0.04 2.71 2.77 1nytD1 ASP 258 HB3 -0.05 0.00 -0.05 -0.04 2.70 2.55 1nytD1 VAL 259 H -0.07 0.18 0.16 -0.55 8.24 7.96 1nytD1 VAL 259 HA 0.09 0.18 0.53 -0.75 4.13 4.17 1nytD1 VAL 259 HB 0.03 -0.07 -0.03 -0.04 2.12 2.01 1nytD1 VAL 259 HG13 -0.04 0.05 -0.09 -0.04 0.97 0.85 1nytD1 VAL 259 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.86 1nytD1 GLU 260 H -0.02 0.12 -0.03 -0.55 8.60 8.12 1nytD1 GLU 260 HA -0.01 0.03 0.22 -0.75 4.29 3.77 1nytD1 GLU 260 HB2 -0.02 0.06 0.09 -0.04 2.09 2.17 1nytD1 GLU 260 HB3 -0.02 0.04 -0.01 -0.04 1.99 1.97 1nytD1 GLU 260 HG2 -0.02 -0.11 0.09 -0.04 2.34 2.25 1nytD1 GLU 260 HG3 -0.02 0.08 0.04 -0.04 2.34 2.40 1nytD1 PRO 261 HA -0.01 0.08 0.45 -0.51 4.44 4.45 1nytD1 PRO 261 HB2 -0.02 0.08 -0.04 -0.04 2.28 2.25 1nytD1 PRO 261 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 1nytD1 PRO 261 HG2 -0.02 0.11 -0.00 -0.04 2.03 2.07 1nytD1 PRO 261 HG3 -0.02 0.06 0.02 -0.04 2.03 2.05 1nytD1 PRO 261 HD2 -0.01 0.22 -0.31 -0.04 3.68 3.54 1nytD1 PRO 261 HD3 -0.02 0.03 0.02 -0.04 3.65 3.63 1nytD1 VAL 262 H 0.01 0.27 -0.39 -0.55 8.24 7.58 1nytD1 VAL 262 HA 0.00 0.07 0.40 -0.75 4.13 3.86 1nytD1 VAL 262 HB 0.01 0.09 0.11 -0.04 2.12 2.29 1nytD1 VAL 262 HG13 -0.18 -0.01 -0.05 -0.04 0.97 0.69 1nytD1 VAL 262 HG23 -0.06 0.02 -0.03 -0.04 0.95 0.85 1nytD1 ILE 263 H -0.00 0.57 -0.01 -0.55 8.25 8.26 1nytD1 ILE 263 HA -0.03 -0.03 0.38 -0.75 4.18 3.74 1nytD1 ILE 263 HB -0.02 0.16 0.08 -0.04 1.89 2.06 1nytD1 ILE 263 HG12 -0.03 -0.07 -0.06 -0.04 1.49 1.29 1nytD1 ILE 263 HG13 -0.00 0.13 0.03 -0.04 1.21 1.33 1nytD1 ILE 263 HG23 -0.05 -0.02 -0.14 -0.04 0.93 0.68 1nytD1 ILE 263 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.75 1nytD1 LYS 264 H -0.01 0.48 -0.29 -0.55 8.42 8.05 1nytD1 LYS 264 HA -0.02 -0.01 0.38 -0.75 4.32 3.91 1nytD1 LYS 264 HB2 -0.00 0.14 0.15 -0.04 1.87 2.12 1nytD1 LYS 264 HB3 -0.01 -0.01 -0.01 -0.04 1.79 1.73 1nytD1 LYS 264 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.38 1nytD1 LYS 264 HG3 -0.01 0.14 0.05 -0.04 1.46 1.59 1nytD1 LYS 264 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 1nytD1 LYS 264 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 1nytD1 LYS 264 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1nytD1 LYS 264 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1nytD1 GLN 265 H 0.03 0.48 -0.12 -0.55 8.47 8.32 1nytD1 GLN 265 HA 0.02 0.04 0.41 -0.75 4.36 4.08 1nytD1 GLN 265 HB2 0.21 0.08 0.15 -0.04 2.15 2.55 1nytD1 GLN 265 HB3 0.18 -0.04 0.01 -0.04 2.02 2.13 1nytD1 GLN 265 HG2 0.09 -0.03 0.03 -0.04 2.40 2.45 1nytD1 GLN 265 HG3 0.06 0.21 0.12 -0.04 2.39 2.74 1nytD1 GLN 265 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.92 1nytD1 GLN 265 HE22 0.12 -0.00 -0.02 -0.04 7.69 7.75 1nytD1 LEU 266 H 0.01 0.49 -0.17 -0.55 8.37 8.16 1nytD1 LEU 266 HA -0.12 0.06 0.43 -0.75 4.35 3.97 1nytD1 LEU 266 HB2 -0.06 0.10 0.11 -0.04 1.64 1.74 1nytD1 LEU 266 HB3 -0.11 -0.10 -0.00 -0.04 1.64 1.38 1nytD1 LEU 266 HG 0.09 0.15 0.02 -0.04 1.64 1.86 1nytD1 LEU 266 HD13 -0.06 -0.03 -0.06 -0.04 0.93 0.74 1nytD1 LEU 266 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.73 1nytD1 GLN 267 H -0.04 0.58 -0.12 -0.55 8.47 8.33 1nytD1 GLN 267 HA -0.06 -0.05 0.54 -0.75 4.36 4.03 1nytD1 GLN 267 HB2 -0.04 0.15 0.17 -0.04 2.15 2.39 1nytD1 GLN 267 HB3 -0.04 0.00 0.02 -0.04 2.02 1.97 1nytD1 GLN 267 HG2 -0.05 -0.08 0.05 -0.04 2.40 2.28 1nytD1 GLN 267 HG3 -0.06 -0.03 0.01 -0.04 2.39 2.27 1nytD1 GLN 267 HE21 -0.05 0.04 -0.03 -0.04 6.97 6.89 1nytD1 GLN 267 HE22 -0.06 -0.12 -0.01 -0.04 7.69 7.46 1nytD1 GLU 268 H -0.04 0.48 -0.14 -0.55 8.60 8.36 1nytD1 GLU 268 HA -0.03 0.08 0.45 -0.75 4.29 4.04 1nytD1 GLU 268 HB2 -0.02 -0.00 0.10 -0.04 2.09 2.12 1nytD1 GLU 268 HB3 -0.03 0.08 0.04 -0.04 1.99 2.05 1nytD1 GLU 268 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.26 1nytD1 GLU 268 HG3 -0.03 0.02 0.08 -0.04 2.34 2.37 1nytD1 GLU 269 H -0.07 0.11 -0.54 -0.55 8.60 7.55 1nytD1 GLU 269 HA -0.07 0.09 0.76 -0.75 4.29 4.31 1nytD1 GLU 269 HB2 -0.14 0.07 0.17 -0.04 2.09 2.16 1nytD1 GLU 269 HB3 -0.11 -0.04 -0.03 -0.04 1.99 1.77 1nytD1 GLU 269 HG2 -0.12 0.00 0.09 -0.04 2.34 2.27 1nytD1 GLU 269 HG3 -0.22 0.00 0.01 -0.04 2.34 2.08 1nytD1 LEU 270 H -0.06 0.26 -0.23 -0.55 8.37 7.80 1nytD1 LEU 270 HA -0.04 0.12 0.54 -0.75 4.35 4.22 1nytD1 LEU 270 HB2 -0.05 0.07 0.15 -0.04 1.64 1.78 1nytD1 LEU 270 HB3 -0.03 -0.05 0.09 -0.04 1.64 1.60 1nytD1 LEU 270 HG -0.07 0.18 -0.02 -0.04 1.64 1.70 1nytD1 LEU 270 HD13 -0.00 -0.04 -0.22 -0.04 0.93 0.62 1nytD1 LEU 270 HD23 -0.04 -0.01 -0.20 -0.04 0.89 0.60