============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. HIS 9 0.900 51.835 14.925 -30.380 -99.200 -91.000 TYR 24 0.840 54.104 -0.244 -12.227 -99.200 -91.000 TYR 31 0.840 49.227 2.740 -3.257 -99.200 -91.000 PHE 33 1.000 47.166 8.343 -8.151 -99.200 -91.000 TRP 34 1.040 46.140 5.845 -17.247 -99.200 -91.000 TRP6 34 1.020 47.380 6.781 -19.026 -99.200 -91.000 TYR 35 0.840 45.513 13.303 -12.109 -99.200 -91.000 TYR 38 0.840 38.142 15.253 -21.530 -99.200 -91.000 TYR 49 0.840 46.582 -1.104 -8.783 -99.200 -91.000 PHE 62 1.000 39.369 7.168 -22.334 -99.200 -91.000 PHE 66 1.000 49.400 -3.137 -10.720 -99.200 -91.000 PHE 73 1.000 46.370 1.879 -14.099 -99.200 -91.000 HIS 74 0.900 50.114 -0.577 -21.533 -99.200 -91.000 HIS 81 0.900 31.844 11.192 -28.713 -99.200 -91.000 TYR 88 0.840 43.233 10.947 -22.838 -99.200 -91.000 PHE 89 1.000 49.684 15.351 -19.265 -99.200 -91.000 PHE 97 1.000 43.669 7.079 1.305 -99.200 -91.000 PHE 104 1.000 51.199 14.366 -12.529 -99.200 -91.000 TYR 124 0.840 34.889 26.342 -51.341 -99.200 -91.000 PHE 136 1.000 42.916 21.058 -49.547 -99.200 -91.000 PHE 139 1.000 41.764 18.556 -46.162 -99.200 -91.000 TYR 154 0.840 53.128 34.271 -43.264 -99.200 -91.000 PHE 168 1.000 29.989 18.536 -43.426 -99.200 -91.000 TRP 176 1.040 47.861 34.574 -43.789 -99.200 -91.000 TRP6 176 1.020 47.476 32.786 -42.304 -99.200 -91.000 PHE 182 1.000 48.399 33.251 -51.590 -99.200 -91.000 PHE 188 1.000 45.846 25.549 -49.369 -99.200 -91.000 PHE 198 1.000 41.746 24.543 -57.311 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fytD1 GLN 1 HA 0.04 0.37 0.37 -0.75 4.36 4.39 1fytD1 GLN 1 HB2 0.02 -0.07 -0.01 -0.04 2.15 2.05 1fytD1 GLN 1 HB3 0.02 -0.01 -0.13 -0.04 2.02 1.86 1fytD1 GLN 1 HG2 0.02 0.09 0.21 -0.04 2.40 2.68 1fytD1 GLN 1 HG3 0.02 -0.10 0.02 -0.04 2.39 2.29 1fytD1 GLN 1 HE21 -0.01 0.38 -0.27 -0.04 6.97 7.04 1fytD1 GLN 1 HE22 -0.03 -0.07 -0.15 -0.04 7.69 7.40 1fytD1 SER 2 H 0.07 0.37 0.35 -0.55 8.46 8.71 1fytD1 SER 2 HA 0.03 0.14 0.57 -0.75 4.49 4.47 1fytD1 SER 2 HB2 0.04 -0.01 0.09 -0.04 3.95 4.03 1fytD1 SER 2 HB3 0.03 0.13 -0.20 -0.04 3.93 3.85 1fytD1 VAL 3 H 0.04 0.32 0.16 -0.55 8.24 8.21 1fytD1 VAL 3 HA 0.08 0.32 0.98 -0.75 4.13 4.75 1fytD1 VAL 3 HB 0.01 -0.06 -0.10 -0.04 2.12 1.93 1fytD1 VAL 3 HG13 0.04 0.00 -0.28 -0.04 0.97 0.69 1fytD1 VAL 3 HG23 0.02 -0.00 -0.32 -0.04 0.95 0.60 1fytD1 THR 4 H 0.06 0.69 0.37 -0.55 8.28 8.86 1fytD1 THR 4 HA 0.06 0.15 0.95 -0.75 4.39 4.79 1fytD1 THR 4 HB 0.05 -0.02 0.00 -0.04 4.32 4.31 1fytD1 THR 4 HG23 0.04 0.02 -0.21 -0.04 1.22 1.03 1fytD1 GLN 5 H 0.07 0.17 0.05 -0.55 8.47 8.21 1fytD1 GLN 5 HA 0.13 0.38 0.88 -0.75 4.36 5.00 1fytD1 GLN 5 HB2 0.09 -0.26 0.14 -0.04 2.15 2.08 1fytD1 GLN 5 HB3 0.11 0.19 -0.04 -0.04 2.02 2.24 1fytD1 GLN 5 HG2 0.21 0.40 0.10 -0.04 2.40 3.07 1fytD1 GLN 5 HG3 0.02 -0.09 -0.09 -0.04 2.39 2.20 1fytD1 GLN 5 HE21 0.19 0.60 0.21 -0.04 6.97 7.93 1fytD1 GLN 5 HE22 0.39 0.11 -0.07 -0.04 7.69 8.09 1fytD1 LEU 6 H 0.09 0.12 -0.16 -0.55 8.37 7.87 1fytD1 LEU 6 HA 0.05 -0.02 0.40 -0.75 4.35 4.03 1fytD1 LEU 6 HB2 0.05 -0.01 0.04 -0.04 1.64 1.68 1fytD1 LEU 6 HB3 0.04 -0.01 0.09 -0.04 1.64 1.72 1fytD1 LEU 6 HG 0.02 0.04 -0.23 -0.04 1.64 1.44 1fytD1 LEU 6 HD13 0.03 -0.02 0.03 -0.04 0.93 0.94 1fytD1 LEU 6 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 1fytD1 GLY 7 H 0.04 0.04 0.17 -0.55 8.43 8.14 1fytD1 GLY 7 HA2 0.04 -0.07 0.44 -0.51 4.01 3.92 1fytD1 GLY 7 HA3 0.03 0.19 0.76 -0.51 4.01 4.48 1fytD1 SER 8 H 0.05 0.05 0.22 -0.55 8.46 8.23 1fytD1 SER 8 HA -0.04 0.38 0.70 -0.75 4.49 4.77 1fytD1 SER 8 HB2 0.10 -0.04 0.12 -0.04 3.95 4.09 1fytD1 SER 8 HB3 -0.04 0.09 0.17 -0.04 3.93 4.11 1fytD1 HIS 9 H 0.10 0.09 -0.02 -0.55 8.41 8.03 1fytD1 HIS 9 HA 0.03 0.26 1.01 -0.75 4.63 5.17 1fytD1 HIS 9 HB2 0.03 -0.07 0.13 -0.04 3.26 3.30 1fytD1 HIS 9 HB3 0.03 0.03 -0.01 -0.04 3.20 3.20 1fytD1 HIS 9 HD2 0.03 -0.07 -0.08 -0.04 6.97 6.80 1fytD1 HIS 9 HE1 0.04 -0.01 -0.00 -0.04 7.75 7.73 1fytD1 VAL 10 H 0.06 0.78 0.28 -0.55 8.24 8.81 1fytD1 VAL 10 HA 0.04 0.14 1.10 -0.75 4.13 4.66 1fytD1 VAL 10 HB -0.01 -0.01 0.01 -0.04 2.12 2.07 1fytD1 VAL 10 HG13 -0.02 -0.00 -0.20 -0.04 0.97 0.72 1fytD1 VAL 10 HG23 0.00 0.00 -0.17 -0.04 0.95 0.75 1fytD1 SER 11 H 0.03 0.16 0.18 -0.55 8.46 8.29 1fytD1 SER 11 HA 0.04 0.28 0.89 -0.75 4.49 4.94 1fytD1 SER 11 HB2 0.02 -0.02 0.10 -0.04 3.95 4.01 1fytD1 SER 11 HB3 0.03 0.00 -0.03 -0.04 3.93 3.89 1fytD1 VAL 12 H 0.02 0.64 0.34 -0.55 8.24 8.69 1fytD1 VAL 12 HA -0.00 0.12 0.76 -0.75 4.13 4.26 1fytD1 VAL 12 HB 0.01 -0.05 -0.12 -0.04 2.12 1.91 1fytD1 VAL 12 HG13 -0.02 0.05 -0.31 -0.04 0.97 0.66 1fytD1 VAL 12 HG23 -0.02 -0.01 -0.35 -0.04 0.95 0.54 1fytD1 SER 13 H -0.01 0.15 0.12 -0.55 8.46 8.18 1fytD1 SER 13 HA -0.00 0.12 0.77 -0.75 4.49 4.63 1fytD1 SER 13 HB2 -0.01 0.11 0.01 -0.04 3.95 4.02 1fytD1 SER 13 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.93 1fytD1 GLU 14 H -0.01 0.39 0.16 -0.55 8.60 8.60 1fytD1 GLU 14 HA -0.01 0.04 0.26 -0.75 4.29 3.83 1fytD1 GLU 14 HB2 -0.04 0.12 0.06 -0.04 2.09 2.18 1fytD1 GLU 14 HB3 -0.00 -0.08 -0.11 -0.04 1.99 1.75 1fytD1 GLU 14 HG2 -0.02 0.09 0.08 -0.04 2.34 2.45 1fytD1 GLU 14 HG3 -0.04 0.01 -0.00 -0.04 2.34 2.27 1fytD1 GLY 15 H -0.04 0.53 0.16 -0.55 8.43 8.54 1fytD1 GLY 15 HA2 -0.05 -0.03 0.35 -0.51 4.01 3.77 1fytD1 GLY 15 HA3 -0.04 0.08 0.55 -0.51 4.01 4.10 1fytD1 ALA 16 H -0.03 0.30 -0.62 -0.55 8.40 7.51 1fytD1 ALA 16 HA -0.03 0.12 0.72 -0.75 4.34 4.40 1fytD1 ALA 16 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 1fytD1 LEU 17 H -0.03 0.03 0.18 -0.55 8.37 8.00 1fytD1 LEU 17 HA -0.05 0.31 0.64 -0.75 4.35 4.49 1fytD1 LEU 17 HB2 -0.04 -0.01 0.14 -0.04 1.64 1.69 1fytD1 LEU 17 HB3 -0.03 -0.06 0.14 -0.04 1.64 1.64 1fytD1 LEU 17 HG -0.05 0.09 -0.43 -0.04 1.64 1.20 1fytD1 LEU 17 HD13 -0.05 0.00 -0.06 -0.04 0.93 0.79 1fytD1 LEU 17 HD23 -0.04 -0.02 -0.11 -0.04 0.89 0.68 1fytD1 VAL 18 H -0.07 0.73 0.29 -0.55 8.24 8.64 1fytD1 VAL 18 HA -0.05 0.13 0.75 -0.75 4.13 4.19 1fytD1 VAL 18 HB -0.07 -0.03 0.08 -0.04 2.12 2.06 1fytD1 VAL 18 HG13 -0.02 0.01 -0.31 -0.04 0.97 0.60 1fytD1 VAL 18 HG23 -0.03 0.02 -0.19 -0.04 0.95 0.71 1fytD1 LEU 19 H -0.08 0.24 0.06 -0.55 8.37 8.04 1fytD1 LEU 19 HA -0.11 0.37 0.96 -0.75 4.35 4.82 1fytD1 LEU 19 HB2 -0.07 -0.01 -0.18 -0.04 1.64 1.34 1fytD1 LEU 19 HB3 -0.08 -0.01 0.08 -0.04 1.64 1.59 1fytD1 LEU 19 HG -0.16 -0.03 -0.35 -0.04 1.64 1.05 1fytD1 LEU 19 HD13 -0.06 0.02 -0.13 -0.04 0.93 0.71 1fytD1 LEU 19 HD23 -0.12 -0.01 -0.08 -0.04 0.89 0.64 1fytD1 LEU 20 H -0.23 0.78 0.25 -0.55 8.37 8.63 1fytD1 LEU 20 HA -0.08 0.17 0.91 -0.75 4.35 4.59 1fytD1 LEU 20 HB2 -0.61 -0.02 0.12 -0.04 1.64 1.08 1fytD1 LEU 20 HB3 -0.19 0.04 -0.03 -0.04 1.64 1.42 1fytD1 LEU 20 HG -0.17 0.06 -0.09 -0.04 1.64 1.40 1fytD1 LEU 20 HD13 -0.21 0.07 -0.48 -0.04 0.93 0.26 1fytD1 LEU 20 HD23 -0.83 -0.00 -0.12 -0.04 0.89 -0.10 1fytD1 ARG 21 H 0.03 0.27 0.12 -0.55 8.46 8.34 1fytD1 ARG 21 HA 0.25 0.01 0.65 -0.75 4.34 4.50 1fytD1 ARG 21 HB2 0.04 0.22 0.16 -0.04 1.90 2.28 1fytD1 ARG 21 HB3 0.11 -0.06 -0.02 -0.04 1.80 1.79 1fytD1 ARG 21 HG2 -0.62 -0.03 -0.01 -0.04 1.67 0.96 1fytD1 ARG 21 HG3 -0.28 -0.00 -0.10 -0.04 1.67 1.24 1fytD1 ARG 21 HD2 -0.05 0.13 0.02 -0.04 3.22 3.28 1fytD1 ARG 21 HD3 -0.05 -0.05 -0.01 -0.04 3.22 3.07 1fytD1 CYS 22 H 0.80 0.11 0.11 -0.55 8.50 8.96 1fytD1 CYS 22 HA 0.20 0.31 0.82 -0.75 4.58 5.16 1fytD1 CYS 22 HB2 0.25 0.05 -0.16 -0.04 2.97 3.06 1fytD1 CYS 22 HB3 0.42 0.10 -0.08 -0.04 2.97 3.37 1fytD1 ASN 23 H 0.11 0.52 0.38 -0.55 8.53 9.00 1fytD1 ASN 23 HA -0.04 0.31 1.09 -0.75 4.76 5.37 1fytD1 ASN 23 HB2 0.03 -0.11 0.11 -0.04 2.88 2.87 1fytD1 ASN 23 HB3 -0.06 0.15 0.13 -0.04 2.79 2.97 1fytD1 ASN 23 HD21 0.20 -0.02 -0.10 -0.04 7.03 7.08 1fytD1 ASN 23 HD22 0.11 -0.05 -0.08 -0.04 7.74 7.68 1fytD1 TYR 24 H -0.45 0.55 0.29 -0.55 8.29 8.13 1fytD1 TYR 24 HA 0.01 0.22 1.11 -0.75 4.56 5.14 1fytD1 TYR 24 HB2 -0.01 0.06 0.04 -0.04 3.06 3.12 1fytD1 TYR 24 HB3 -0.00 -0.06 -0.22 -0.04 2.98 2.65 1fytD1 TYR 24 HD2 0.02 -0.04 -0.45 -0.04 7.15 6.63 1fytD1 TYR 24 HE2 0.05 0.03 -0.16 -0.04 6.85 6.72 1fytD1 SER 25 H 0.18 0.65 0.29 -0.55 8.46 9.03 1fytD1 SER 25 HA 0.07 0.16 0.85 -0.75 4.49 4.83 1fytD1 SER 25 HB2 0.06 -0.05 0.05 -0.04 3.95 3.97 1fytD1 SER 25 HB3 0.05 0.03 -0.03 -0.04 3.93 3.94 1fytD1 SER 26 H 0.18 0.30 0.06 -0.55 8.46 8.46 1fytD1 SER 26 HA 0.06 0.16 0.81 -0.75 4.49 4.76 1fytD1 SER 26 HB2 0.02 -0.02 -0.21 -0.04 3.95 3.69 1fytD1 SER 26 HB3 0.05 0.08 0.10 -0.04 3.93 4.12 1fytD1 SER 27 H 0.03 0.24 0.08 -0.55 8.46 8.26 1fytD1 SER 27 HA 0.03 0.12 0.61 -0.75 4.49 4.49 1fytD1 SER 27 HB2 0.02 -0.00 0.17 -0.04 3.95 4.09 1fytD1 SER 27 HB3 0.02 -0.00 0.07 -0.04 3.93 3.98 1fytD1 VAL 28 H 0.01 0.04 -0.60 -0.55 8.24 7.14 1fytD1 VAL 28 HA -0.01 0.16 0.65 -0.75 4.13 4.18 1fytD1 VAL 28 HB 0.00 -0.10 -0.30 -0.04 2.12 1.69 1fytD1 VAL 28 HG13 -0.01 0.03 -0.24 -0.04 0.97 0.71 1fytD1 VAL 28 HG23 0.00 0.02 0.07 -0.04 0.95 1.00 1fytD1 PRO 29 HA -0.15 0.08 0.48 -0.51 4.44 4.34 1fytD1 PRO 29 HB2 -0.16 0.01 0.12 -0.04 2.28 2.21 1fytD1 PRO 29 HB3 -0.20 0.04 0.05 -0.04 2.02 1.87 1fytD1 PRO 29 HG2 -0.03 0.01 0.08 -0.04 2.03 2.04 1fytD1 PRO 29 HG3 -0.05 0.03 0.05 -0.04 2.03 2.02 1fytD1 PRO 29 HD2 -0.02 0.08 0.18 -0.04 3.68 3.88 1fytD1 PRO 29 HD3 -0.02 0.11 0.15 -0.04 3.65 3.85 1fytD1 PRO 30 HA -0.33 0.09 0.44 -0.51 4.44 4.13 1fytD1 PRO 30 HB2 -0.64 -0.06 -0.07 -0.04 2.28 1.48 1fytD1 PRO 30 HB3 -0.70 -0.02 -0.01 -0.04 2.02 1.26 1fytD1 PRO 30 HG2 -0.10 -0.04 0.05 -0.04 2.03 1.89 1fytD1 PRO 30 HG3 -0.15 0.11 0.10 -0.04 2.03 2.04 1fytD1 PRO 30 HD2 -0.20 0.01 0.18 -0.04 3.68 3.63 1fytD1 PRO 30 HD3 -0.10 0.18 0.32 -0.04 3.65 4.01 1fytD1 TYR 31 H -0.18 0.30 0.21 -0.55 8.29 8.07 1fytD1 TYR 31 HA -0.36 0.27 0.77 -0.75 4.56 4.48 1fytD1 TYR 31 HB2 -0.03 -0.09 -0.02 -0.04 3.06 2.89 1fytD1 TYR 31 HB3 -0.26 0.01 -0.03 -0.04 2.98 2.67 1fytD1 TYR 31 HD2 -0.26 -0.01 -0.20 -0.04 7.15 6.64 1fytD1 TYR 31 HE2 -0.22 0.06 -0.15 -0.04 6.85 6.50 1fytD1 LEU 32 H -0.42 0.25 0.22 -0.55 8.37 7.87 1fytD1 LEU 32 HA -0.10 0.38 1.17 -0.75 4.35 5.06 1fytD1 LEU 32 HB2 -0.98 -0.09 0.04 -0.04 1.64 0.57 1fytD1 LEU 32 HB3 -0.23 0.05 0.04 -0.04 1.64 1.46 1fytD1 LEU 32 HG -0.42 -0.11 -0.48 -0.04 1.64 0.58 1fytD1 LEU 32 HD13 -0.62 0.00 -0.17 -0.04 0.93 0.10 1fytD1 LEU 32 HD23 -0.11 0.04 -0.13 -0.04 0.89 0.64 1fytD1 PHE 33 H 0.15 0.68 0.40 -0.55 8.34 9.02 1fytD1 PHE 33 HA 0.09 0.17 0.97 -0.75 4.62 5.10 1fytD1 PHE 33 HB2 0.04 -0.06 -0.07 -0.04 3.15 3.02 1fytD1 PHE 33 HB3 -0.16 0.03 -0.02 -0.04 3.06 2.87 1fytD1 PHE 33 HD2 -0.06 0.04 -0.27 -0.04 7.28 6.95 1fytD1 PHE 33 HE2 -0.01 0.06 -0.32 -0.04 7.38 7.07 1fytD1 PHE 33 HZ -0.06 -0.03 -0.31 -0.04 7.32 6.89 1fytD1 TRP 34 H 0.29 0.63 0.32 -0.55 7.97 8.66 1fytD1 TRP 34 HA 0.21 0.28 1.06 -0.75 4.62 5.42 1fytD1 TRP 34 HB2 0.05 -0.06 0.10 -0.04 3.23 3.28 1fytD1 TRP 34 HB3 0.03 0.00 -0.05 -0.04 3.23 3.17 1fytD1 TRP 34 HD1 -0.24 -0.07 -0.25 -0.04 7.22 6.62 1fytD1 TRP 34 HE1 -0.32 0.57 -0.05 -0.04 10.20 10.36 1fytD1 TRP 34 HE3 0.13 0.08 -0.19 -0.04 7.59 7.56 1fytD1 TRP 34 HZ2 0.07 -0.00 -0.20 -0.04 7.44 7.27 1fytD1 TRP 34 HZ3 0.06 0.00 -0.38 -0.04 7.13 6.77 1fytD1 TRP 34 HH2 0.04 0.10 -0.30 -0.04 7.19 6.98 1fytD1 TYR 35 H 0.54 0.98 0.38 -0.55 8.29 9.64 1fytD1 TYR 35 HA 0.22 0.25 1.14 -0.75 4.56 5.41 1fytD1 TYR 35 HB2 0.38 -0.01 0.03 -0.04 3.06 3.43 1fytD1 TYR 35 HB3 0.22 -0.01 -0.08 -0.04 2.98 3.07 1fytD1 TYR 35 HD2 0.18 0.01 -0.49 -0.04 7.15 6.81 1fytD1 TYR 35 HE2 -0.04 0.00 -0.19 -0.04 6.85 6.58 1fytD1 VAL 36 H 0.13 0.67 0.37 -0.55 8.24 8.86 1fytD1 VAL 36 HA -0.31 0.27 1.14 -0.75 4.13 4.48 1fytD1 VAL 36 HB -0.41 -0.02 -0.09 -0.04 2.12 1.56 1fytD1 VAL 36 HG13 -0.23 0.02 -0.04 -0.04 0.97 0.67 1fytD1 VAL 36 HG23 -1.33 0.01 -0.20 -0.04 0.95 -0.61 1fytD1 GLN 37 H -0.35 0.75 0.22 -0.55 8.47 8.54 1fytD1 GLN 37 HA -0.05 0.28 0.86 -0.75 4.36 4.69 1fytD1 GLN 37 HB2 0.17 -0.08 -0.12 -0.04 2.15 2.09 1fytD1 GLN 37 HB3 0.07 -0.10 0.20 -0.04 2.02 2.14 1fytD1 GLN 37 HG2 0.03 0.06 -0.12 -0.04 2.40 2.33 1fytD1 GLN 37 HG3 0.03 0.08 -0.15 -0.04 2.39 2.31 1fytD1 GLN 37 HE21 -0.02 -0.06 -0.01 -0.04 6.97 6.83 1fytD1 GLN 37 HE22 -0.00 0.19 0.05 -0.04 7.69 7.89 1fytD1 TYR 38 H -0.13 0.16 -0.09 -0.55 8.29 7.67 1fytD1 TYR 38 HA -0.04 0.15 0.50 -0.75 4.56 4.42 1fytD1 TYR 38 HB2 0.00 -0.04 0.01 -0.04 3.06 2.99 1fytD1 TYR 38 HB3 -0.00 0.08 0.03 -0.04 2.98 3.05 1fytD1 TYR 38 HD2 0.00 0.09 -0.05 -0.04 7.15 7.15 1fytD1 TYR 38 HE2 0.07 0.01 -0.04 -0.04 6.85 6.84 1fytD1 PRO 39 HA 0.06 -0.05 0.44 -0.51 4.44 4.38 1fytD1 PRO 39 HB2 0.06 -0.00 0.09 -0.04 2.28 2.38 1fytD1 PRO 39 HB3 0.06 -0.02 0.09 -0.04 2.02 2.11 1fytD1 PRO 39 HG2 0.08 0.02 0.10 -0.04 2.03 2.20 1fytD1 PRO 39 HG3 0.08 0.00 0.09 -0.04 2.03 2.16 1fytD1 PRO 39 HD2 0.17 0.06 0.22 -0.04 3.68 4.09 1fytD1 PRO 39 HD3 0.18 0.32 0.40 -0.04 3.65 4.50 1fytD1 ASN 40 H 0.04 0.08 0.18 -0.55 8.53 8.29 1fytD1 ASN 40 HA 0.03 -0.02 0.36 -0.75 4.76 4.37 1fytD1 ASN 40 HB2 0.03 0.20 -0.03 -0.04 2.88 3.04 1fytD1 ASN 40 HB3 0.02 -0.04 0.21 -0.04 2.79 2.94 1fytD1 ASN 40 HD21 0.03 -0.01 0.01 -0.04 7.03 7.02 1fytD1 ASN 40 HD22 0.03 0.02 0.07 -0.04 7.74 7.82 1fytD1 GLN 41 H 0.05 0.37 -0.07 -0.55 8.47 8.27 1fytD1 GLN 41 HA 0.03 0.04 0.45 -0.75 4.36 4.13 1fytD1 GLN 41 HB2 0.07 -0.10 0.13 -0.04 2.15 2.21 1fytD1 GLN 41 HB3 0.05 0.05 0.09 -0.04 2.02 2.17 1fytD1 GLN 41 HG2 0.09 0.20 -0.62 -0.04 2.40 2.03 1fytD1 GLN 41 HG3 0.14 -0.02 -0.16 -0.04 2.39 2.31 1fytD1 GLN 41 HE21 0.01 -0.10 -0.06 -0.04 6.97 6.79 1fytD1 GLN 41 HE22 0.06 0.28 -0.14 -0.04 7.69 7.85 1fytD1 GLY 42 H 0.04 0.08 0.11 -0.55 8.43 8.11 1fytD1 GLY 42 HA2 -0.00 0.10 0.59 -0.51 4.01 4.19 1fytD1 GLY 42 HA3 0.01 0.01 0.33 -0.51 4.01 3.85 1fytD1 LEU 43 H -0.03 0.05 0.13 -0.55 8.37 7.97 1fytD1 LEU 43 HA 0.07 0.26 0.48 -0.75 4.35 4.42 1fytD1 LEU 43 HB2 -0.11 -0.05 0.09 -0.04 1.64 1.54 1fytD1 LEU 43 HB3 0.04 -0.00 -0.12 -0.04 1.64 1.52 1fytD1 LEU 43 HG 0.06 0.03 -0.17 -0.04 1.64 1.52 1fytD1 LEU 43 HD13 -0.17 -0.01 -0.01 -0.04 0.93 0.71 1fytD1 LEU 43 HD23 -0.46 -0.00 -0.10 -0.04 0.89 0.29 1fytD1 GLN 44 H 0.14 0.62 0.43 -0.55 8.47 9.12 1fytD1 GLN 44 HA 0.18 0.15 0.94 -0.75 4.36 4.87 1fytD1 GLN 44 HB2 0.08 -0.03 0.11 -0.04 2.15 2.27 1fytD1 GLN 44 HB3 0.12 0.08 -0.03 -0.04 2.02 2.16 1fytD1 GLN 44 HG2 0.12 -0.01 -0.03 -0.04 2.40 2.44 1fytD1 GLN 44 HG3 0.13 0.14 -0.08 -0.04 2.39 2.53 1fytD1 GLN 44 HE21 0.25 -0.03 -0.02 -0.04 6.97 7.13 1fytD1 GLN 44 HE22 0.26 0.04 -0.03 -0.04 7.69 7.92 1fytD1 LEU 45 H 0.14 0.15 0.13 -0.55 8.37 8.24 1fytD1 LEU 45 HA -0.55 0.09 0.54 -0.75 4.35 3.68 1fytD1 LEU 45 HB2 0.05 -0.01 0.09 -0.04 1.64 1.73 1fytD1 LEU 45 HB3 0.02 0.00 0.02 -0.04 1.64 1.64 1fytD1 LEU 45 HG -0.14 0.01 -0.08 -0.04 1.64 1.40 1fytD1 LEU 45 HD13 0.09 -0.00 -0.16 -0.04 0.93 0.82 1fytD1 LEU 45 HD23 -0.18 -0.02 -0.11 -0.04 0.89 0.54 1fytD1 LEU 46 H -0.01 0.89 0.50 -0.55 8.37 9.21 1fytD1 LEU 46 HA 0.09 0.07 0.68 -0.75 4.35 4.43 1fytD1 LEU 46 HB2 0.11 0.11 -0.03 -0.04 1.64 1.79 1fytD1 LEU 46 HB3 0.08 -0.04 -0.04 -0.04 1.64 1.61 1fytD1 LEU 46 HG -0.02 -0.01 -0.12 -0.04 1.64 1.45 1fytD1 LEU 46 HD13 -0.43 -0.00 -0.16 -0.04 0.93 0.30 1fytD1 LEU 46 HD23 0.19 -0.02 -0.07 -0.04 0.89 0.95 1fytD1 LEU 47 H 0.15 0.35 0.31 -0.55 8.37 8.63 1fytD1 LEU 47 HA 0.10 0.13 0.43 -0.75 4.35 4.25 1fytD1 LEU 47 HB2 0.17 0.00 -0.12 -0.04 1.64 1.66 1fytD1 LEU 47 HB3 0.12 0.09 -0.13 -0.04 1.64 1.68 1fytD1 LEU 47 HG 0.11 -0.10 -0.30 -0.04 1.64 1.32 1fytD1 LEU 47 HD13 0.32 -0.01 -0.34 -0.04 0.93 0.85 1fytD1 LEU 47 HD23 0.04 0.04 -0.37 -0.04 0.89 0.56 1fytD1 LYS 48 H 0.10 0.29 0.14 -0.55 8.42 8.39 1fytD1 LYS 48 HA -0.00 0.18 0.80 -0.75 4.32 4.54 1fytD1 LYS 48 HB2 -0.57 0.14 -0.01 -0.04 1.87 1.38 1fytD1 LYS 48 HB3 0.00 -0.00 -0.14 -0.04 1.79 1.61 1fytD1 LYS 48 HG2 0.02 -0.09 -0.00 -0.04 1.46 1.35 1fytD1 LYS 48 HG3 -0.09 -0.03 -0.17 -0.04 1.46 1.12 1fytD1 LYS 48 HD2 0.12 0.08 -0.14 -0.04 1.69 1.71 1fytD1 LYS 48 HD3 0.14 -0.02 -0.14 -0.04 1.68 1.62 1fytD1 LYS 48 HE2 0.05 -0.04 -0.05 -0.04 2.99 2.92 1fytD1 LYS 48 HE3 0.05 0.01 -0.05 -0.04 2.99 2.95 1fytD1 TYR 49 H -0.32 0.72 0.23 -0.55 8.29 8.37 1fytD1 TYR 49 HA -0.14 0.10 0.88 -0.75 4.56 4.65 1fytD1 TYR 49 HB2 -0.70 0.04 0.01 -0.04 3.06 2.36 1fytD1 TYR 49 HB3 -0.92 -0.09 0.23 -0.04 2.98 2.16 1fytD1 TYR 49 HD2 -0.50 -0.01 0.01 -0.04 7.15 6.61 1fytD1 TYR 49 HE2 -0.64 0.20 -0.03 -0.04 6.85 6.34 1fytD1 THR 50 H -0.40 0.15 0.11 -0.55 8.28 7.59 1fytD1 THR 50 HA -0.26 0.31 0.84 -0.75 4.39 4.52 1fytD1 THR 50 HB -0.25 0.09 0.21 -0.04 4.32 4.33 1fytD1 THR 50 HG23 -0.18 0.03 -0.11 -0.04 1.22 0.93 1fytD1 SER 51 H -1.93 0.06 -0.25 -0.55 8.46 5.79 1fytD1 SER 51 HA -0.96 0.04 0.23 -0.75 4.49 3.04 1fytD1 SER 51 HB2 -0.25 -0.04 0.08 -0.04 3.95 3.70 1fytD1 SER 51 HB3 -0.50 0.06 -0.31 -0.04 3.93 3.15 1fytD1 ALA 52 H -0.29 -0.06 -0.58 -0.55 8.40 6.93 1fytD1 ALA 52 HA -0.08 0.09 0.41 -0.75 4.34 4.00 1fytD1 ALA 52 HB3 -0.07 -0.02 0.07 -0.04 1.41 1.36 1fytD1 ALA 53 H -0.03 0.04 -0.02 -0.55 8.40 7.85 1fytD1 ALA 53 HA 0.07 0.25 0.82 -0.75 4.34 4.72 1fytD1 ALA 53 HB3 0.06 -0.01 0.00 -0.04 1.41 1.42 1fytD1 THR 54 H 0.13 0.11 0.15 -0.55 8.28 8.12 1fytD1 THR 54 HA 0.34 0.20 0.92 -0.75 4.39 5.10 1fytD1 THR 54 HB 0.13 -0.02 0.14 -0.04 4.32 4.52 1fytD1 THR 54 HG23 0.12 0.03 -0.03 -0.04 1.22 1.29 1fytD1 LEU 55 H 0.12 0.07 0.07 -0.55 8.37 8.10 1fytD1 LEU 55 HA 0.14 0.23 0.99 -0.75 4.35 4.96 1fytD1 LEU 55 HB2 0.07 -0.02 0.03 -0.04 1.64 1.68 1fytD1 LEU 55 HB3 0.07 -0.03 0.18 -0.04 1.64 1.81 1fytD1 LEU 55 HG 0.06 0.05 -0.31 -0.04 1.64 1.40 1fytD1 LEU 55 HD13 0.04 0.01 -0.14 -0.04 0.93 0.80 1fytD1 LEU 55 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 1fytD1 VAL 56 H 0.20 0.80 0.24 -0.55 8.24 8.93 1fytD1 VAL 56 HA 0.13 0.08 0.80 -0.75 4.13 4.39 1fytD1 VAL 56 HB 0.30 0.00 0.01 -0.04 2.12 2.39 1fytD1 VAL 56 HG13 0.16 0.01 -0.19 -0.04 0.97 0.91 1fytD1 VAL 56 HG23 0.32 -0.01 -0.17 -0.04 0.95 1.05 1fytD1 LYS 57 H 0.08 0.16 0.19 -0.55 8.42 8.29 1fytD1 LYS 57 HA 0.05 0.16 0.86 -0.75 4.32 4.64 1fytD1 LYS 57 HB2 0.05 -0.05 0.17 -0.04 1.87 2.00 1fytD1 LYS 57 HB3 0.04 0.08 0.04 -0.04 1.79 1.91 1fytD1 LYS 57 HG2 0.04 0.02 -0.10 -0.04 1.46 1.37 1fytD1 LYS 57 HG3 0.05 0.00 -0.04 -0.04 1.46 1.43 1fytD1 LYS 57 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 1fytD1 LYS 57 HD3 0.02 0.03 -0.02 -0.04 1.68 1.67 1fytD1 LYS 57 HE2 0.02 -0.00 -0.05 -0.04 2.99 2.92 1fytD1 LYS 57 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.95 1fytD1 GLY 58 H 0.08 0.81 0.29 -0.55 8.43 9.07 1fytD1 GLY 58 HA2 0.09 0.15 0.88 -0.51 4.01 4.63 1fytD1 GLY 58 HA3 0.11 -0.01 0.22 -0.51 4.01 3.82 1fytD1 ILE 59 H 0.12 0.40 0.23 -0.55 8.25 8.44 1fytD1 ILE 59 HA 0.09 0.08 0.55 -0.75 4.18 4.14 1fytD1 ILE 59 HB 0.10 -0.10 0.19 -0.04 1.89 2.04 1fytD1 ILE 59 HG12 0.14 0.05 0.12 -0.04 1.49 1.76 1fytD1 ILE 59 HG13 0.19 -0.01 -0.31 -0.04 1.21 1.04 1fytD1 ILE 59 HG23 0.08 0.06 0.12 -0.04 0.93 1.16 1fytD1 ILE 59 HD13 0.13 0.01 0.03 -0.04 0.88 1.01 1fytD1 ASN 60 H 0.09 0.13 0.16 -0.55 8.53 8.37 1fytD1 ASN 60 HA 0.07 0.01 0.33 -0.75 4.76 4.42 1fytD1 ASN 60 HB2 0.38 0.12 -0.17 -0.04 2.88 3.16 1fytD1 ASN 60 HB3 0.19 0.02 0.13 -0.04 2.79 3.09 1fytD1 ASN 60 HD21 0.07 0.03 0.03 -0.04 7.03 7.11 1fytD1 ASN 60 HD22 0.06 -0.01 0.10 -0.04 7.74 7.85 1fytD1 GLY 61 H 0.04 0.09 -0.47 -0.55 8.43 7.55 1fytD1 GLY 61 HA2 -0.04 -0.02 0.24 -0.51 4.01 3.68 1fytD1 GLY 61 HA3 -0.13 0.05 0.44 -0.51 4.01 3.86 1fytD1 PHE 62 H 0.19 0.45 -0.29 -0.55 8.34 8.14 1fytD1 PHE 62 HA -0.07 0.27 0.83 -0.75 4.62 4.90 1fytD1 PHE 62 HB2 -0.02 0.02 -0.04 -0.04 3.15 3.07 1fytD1 PHE 62 HB3 -0.15 -0.03 -0.07 -0.04 3.06 2.77 1fytD1 PHE 62 HD2 -0.09 0.07 -0.18 -0.04 7.28 7.04 1fytD1 PHE 62 HE2 -0.07 -0.02 -0.18 -0.04 7.38 7.06 1fytD1 PHE 62 HZ -0.07 -0.01 -0.12 -0.04 7.32 7.08 1fytD1 GLU 63 H 0.05 0.63 0.41 -0.55 8.60 9.14 1fytD1 GLU 63 HA 0.02 0.23 0.96 -0.75 4.29 4.75 1fytD1 GLU 63 HB2 -0.02 0.04 -0.18 -0.04 2.09 1.89 1fytD1 GLU 63 HB3 -0.03 -0.05 -0.03 -0.04 1.99 1.84 1fytD1 GLU 63 HG2 0.01 -0.04 -0.14 -0.04 2.34 2.13 1fytD1 GLU 63 HG3 0.02 0.01 -0.10 -0.04 2.34 2.23 1fytD1 ALA 64 H -0.00 0.50 0.24 -0.55 8.40 8.59 1fytD1 ALA 64 HA -0.16 0.31 0.78 -0.75 4.34 4.51 1fytD1 ALA 64 HB3 -0.58 -0.01 -0.18 -0.04 1.41 0.60 1fytD1 GLU 65 H -0.02 0.30 0.13 -0.55 8.60 8.46 1fytD1 GLU 65 HA 0.17 0.31 1.22 -0.75 4.29 5.24 1fytD1 GLU 65 HB2 0.05 -0.03 -0.06 -0.04 2.09 2.00 1fytD1 GLU 65 HB3 0.04 -0.04 0.06 -0.04 1.99 2.01 1fytD1 GLU 65 HG2 0.06 0.10 -0.34 -0.04 2.34 2.11 1fytD1 GLU 65 HG3 0.07 -0.02 -0.10 -0.04 2.34 2.25 1fytD1 PHE 66 H 0.31 0.68 0.33 -0.55 8.34 9.11 1fytD1 PHE 66 HA 0.13 0.24 0.80 -0.75 4.62 5.05 1fytD1 PHE 66 HB2 -0.67 -0.02 0.10 -0.04 3.15 2.52 1fytD1 PHE 66 HB3 -0.35 0.01 0.30 -0.04 3.06 2.98 1fytD1 PHE 66 HD2 -0.38 0.01 -0.03 -0.04 7.28 6.83 1fytD1 PHE 66 HE2 -0.21 0.01 -0.08 -0.04 7.38 7.06 1fytD1 PHE 66 HZ -0.09 0.05 -0.03 -0.04 7.32 7.21 1fytD1 LYS 67 H -0.28 0.70 0.28 -0.55 8.42 8.57 1fytD1 LYS 67 HA -0.30 0.17 0.96 -0.75 4.32 4.39 1fytD1 LYS 67 HB2 -0.20 -0.03 0.23 -0.04 1.87 1.84 1fytD1 LYS 67 HB3 -0.17 -0.17 0.13 -0.04 1.79 1.55 1fytD1 LYS 67 HG2 -0.08 0.05 -0.12 -0.04 1.46 1.27 1fytD1 LYS 67 HG3 -0.07 0.14 -0.24 -0.04 1.46 1.24 1fytD1 LYS 67 HD2 -0.06 0.00 -0.02 -0.04 1.69 1.58 1fytD1 LYS 67 HD3 -0.06 -0.04 -0.00 -0.04 1.68 1.54 1fytD1 LYS 67 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.88 1fytD1 LYS 67 HE3 0.01 0.02 -0.07 -0.04 2.99 2.91 1fytD1 LYS 68 H -0.58 0.28 0.06 -0.55 8.42 7.63 1fytD1 LYS 68 HA -0.43 0.12 0.38 -0.75 4.32 3.63 1fytD1 LYS 68 HB2 -0.17 0.05 0.10 -0.04 1.87 1.81 1fytD1 LYS 68 HB3 -0.13 -0.03 0.09 -0.04 1.79 1.68 1fytD1 LYS 68 HG2 -0.03 0.02 -0.09 -0.04 1.46 1.32 1fytD1 LYS 68 HG3 0.08 0.05 0.07 -0.04 1.46 1.61 1fytD1 LYS 68 HD2 0.12 0.02 0.01 -0.04 1.69 1.80 1fytD1 LYS 68 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1fytD1 LYS 68 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.94 1fytD1 LYS 68 HE3 0.06 0.04 -0.01 -0.04 2.99 3.04 1fytD1 SER 69 H -0.18 -0.00 -0.27 -0.55 8.46 7.46 1fytD1 SER 69 HA -0.09 0.17 0.52 -0.75 4.49 4.34 1fytD1 SER 69 HB2 -0.06 0.06 0.01 -0.04 3.95 3.91 1fytD1 SER 69 HB3 -0.07 0.00 0.07 -0.04 3.93 3.89 1fytD1 GLU 70 H -0.16 0.01 -0.07 -0.55 8.60 7.84 1fytD1 GLU 70 HA -0.09 0.15 0.59 -0.75 4.29 4.18 1fytD1 GLU 70 HB2 -0.13 -0.04 0.06 -0.04 2.09 1.94 1fytD1 GLU 70 HB3 -0.07 0.03 0.08 -0.04 1.99 1.99 1fytD1 GLU 70 HG2 -0.07 -0.10 0.01 -0.04 2.34 2.14 1fytD1 GLU 70 HG3 -0.04 0.01 0.01 -0.04 2.34 2.28 1fytD1 THR 71 H -0.25 0.22 -0.39 -0.55 8.28 7.31 1fytD1 THR 71 HA -0.56 0.02 0.29 -0.75 4.39 3.39 1fytD1 THR 71 HB -0.26 0.03 -0.27 -0.04 4.32 3.78 1fytD1 THR 71 HG23 -0.27 0.04 0.26 -0.04 1.22 1.21 1fytD1 SER 72 H -0.26 0.22 0.09 -0.55 8.46 7.96 1fytD1 SER 72 HA -0.12 0.30 1.16 -0.75 4.49 5.08 1fytD1 SER 72 HB2 -0.93 -0.07 0.13 -0.04 3.95 3.04 1fytD1 SER 72 HB3 -0.22 0.11 -0.16 -0.04 3.93 3.61 1fytD1 PHE 73 H -0.01 0.57 0.19 -0.55 8.34 8.54 1fytD1 PHE 73 HA 0.07 0.28 0.54 -0.75 4.62 4.75 1fytD1 PHE 73 HB2 0.22 0.02 -0.28 -0.04 3.15 3.07 1fytD1 PHE 73 HB3 0.17 -0.00 -0.01 -0.04 3.06 3.18 1fytD1 PHE 73 HD2 0.07 0.03 -0.28 -0.04 7.28 7.06 1fytD1 PHE 73 HE2 0.19 0.00 -0.33 -0.04 7.38 7.20 1fytD1 PHE 73 HZ 0.19 -0.03 -0.37 -0.04 7.32 7.07 1fytD1 HIS 74 H -0.18 0.10 0.12 -0.55 8.41 7.91 1fytD1 HIS 74 HA 0.24 0.15 0.62 -0.75 4.63 4.89 1fytD1 HIS 74 HB2 0.00 -0.04 0.02 -0.04 3.26 3.20 1fytD1 HIS 74 HB3 -0.00 0.10 -0.06 -0.04 3.20 3.19 1fytD1 HIS 74 HD2 0.01 0.02 -0.02 -0.04 6.97 6.94 1fytD1 HIS 74 HE1 0.06 0.04 -0.06 -0.04 7.75 7.74 1fytD1 LEU 75 H -0.19 0.70 0.36 -0.55 8.37 8.69 1fytD1 LEU 75 HA -0.42 0.31 1.00 -0.75 4.35 4.48 1fytD1 LEU 75 HB2 -2.25 0.01 0.00 -0.04 1.64 -0.64 1fytD1 LEU 75 HB3 -1.13 -0.08 0.14 -0.04 1.64 0.53 1fytD1 LEU 75 HG -0.46 0.04 -0.15 -0.04 1.64 1.02 1fytD1 LEU 75 HD13 -0.61 0.04 -0.15 -0.04 0.93 0.17 1fytD1 LEU 75 HD23 -1.31 -0.02 -0.13 -0.04 0.89 -0.60 1fytD1 THR 76 H -0.10 0.76 0.41 -0.55 8.28 8.79 1fytD1 THR 76 HA -0.07 0.51 1.09 -0.75 4.39 5.17 1fytD1 THR 76 HB -0.06 -0.05 -0.10 -0.04 4.32 4.07 1fytD1 THR 76 HG23 -0.05 0.02 -0.06 -0.04 1.22 1.08 1fytD1 LYS 77 H -0.09 0.44 0.19 -0.55 8.42 8.41 1fytD1 LYS 77 HA -0.22 0.21 0.59 -0.75 4.32 4.15 1fytD1 LYS 77 HB2 -0.76 0.03 -0.33 -0.04 1.87 0.77 1fytD1 LYS 77 HB3 -0.29 -0.09 -0.09 -0.04 1.79 1.27 1fytD1 LYS 77 HG2 -0.30 -0.11 -0.14 -0.04 1.46 0.87 1fytD1 LYS 77 HG3 -0.63 0.26 -0.08 -0.04 1.46 0.96 1fytD1 LYS 77 HD2 -1.35 0.02 -0.14 -0.04 1.69 0.17 1fytD1 LYS 77 HD3 -0.34 -0.12 -0.22 -0.04 1.68 0.95 1fytD1 LYS 77 HE2 -0.15 -0.15 -0.02 -0.04 2.99 2.63 1fytD1 LYS 77 HE3 -0.17 0.10 -0.03 -0.04 2.99 2.84 1fytD1 PRO 78 HA -0.06 0.03 0.47 -0.51 4.44 4.36 1fytD1 PRO 78 HB2 -0.06 0.01 0.06 -0.04 2.28 2.25 1fytD1 PRO 78 HB3 -0.05 0.02 0.04 -0.04 2.02 2.00 1fytD1 PRO 78 HG2 -0.06 0.05 0.05 -0.04 2.03 2.03 1fytD1 PRO 78 HG3 -0.05 0.01 0.01 -0.04 2.03 1.96 1fytD1 PRO 78 HD2 -0.12 0.15 0.19 -0.04 3.68 3.86 1fytD1 PRO 78 HD3 -0.10 0.15 0.12 -0.04 3.65 3.78 1fytD1 SER 79 H -0.10 0.12 -0.14 -0.55 8.46 7.79 1fytD1 SER 79 HA -0.05 0.34 0.69 -0.75 4.49 4.71 1fytD1 SER 79 HB2 -0.05 0.05 -0.08 -0.04 3.95 3.84 1fytD1 SER 79 HB3 -0.06 -0.04 0.08 -0.04 3.93 3.87 1fytD1 ALA 80 H -0.04 0.61 -0.01 -0.55 8.40 8.41 1fytD1 ALA 80 HA -0.03 0.05 0.29 -0.75 4.34 3.90 1fytD1 ALA 80 HB3 0.00 0.01 -0.16 -0.04 1.41 1.23 1fytD1 HIS 81 H 0.10 0.20 0.17 -0.55 8.41 8.34 1fytD1 HIS 81 HA -0.02 0.14 0.77 -0.75 4.63 4.77 1fytD1 HIS 81 HB2 -0.03 0.16 0.01 -0.04 3.26 3.36 1fytD1 HIS 81 HB3 0.00 0.02 0.02 -0.04 3.20 3.20 1fytD1 HIS 81 HD2 -0.02 0.07 -0.01 -0.04 6.97 6.96 1fytD1 HIS 81 HE1 -0.01 0.03 0.02 -0.04 7.75 7.74 1fytD1 MET 82 H 0.38 0.19 0.11 -0.55 8.47 8.60 1fytD1 MET 82 HA 0.10 0.10 0.38 -0.75 4.52 4.36 1fytD1 MET 82 HB2 0.20 -0.01 0.10 -0.04 2.15 2.39 1fytD1 MET 82 HB3 0.08 0.05 0.01 -0.04 2.03 2.13 1fytD1 MET 82 HG2 0.04 -0.03 -0.02 -0.04 2.63 2.58 1fytD1 MET 82 HG3 0.02 0.02 -0.02 -0.04 2.56 2.55 1fytD1 MET 82 HE3 0.00 0.01 -0.41 -0.04 2.10 1.65 1fytD1 SER 83 H -0.02 0.05 -0.28 -0.55 8.46 7.66 1fytD1 SER 83 HA -0.01 0.18 0.53 -0.75 4.49 4.43 1fytD1 SER 83 HB2 -0.24 0.07 0.15 -0.04 3.95 3.89 1fytD1 SER 83 HB3 -0.20 -0.02 0.06 -0.04 3.93 3.74 1fytD1 ASP 84 H 0.12 0.35 -0.72 -0.55 8.40 7.60 1fytD1 ASP 84 HA 0.42 0.17 0.68 -0.75 4.63 5.15 1fytD1 ASP 84 HB2 0.18 0.14 0.01 -0.04 2.71 2.99 1fytD1 ASP 84 HB3 0.36 -0.01 -0.00 -0.04 2.70 3.01 1fytD1 ALA 85 H 0.15 0.21 -0.13 -0.55 8.40 8.09 1fytD1 ALA 85 HA 0.17 0.29 0.55 -0.75 4.34 4.59 1fytD1 ALA 85 HB3 0.10 -0.04 0.22 -0.04 1.41 1.64 1fytD1 ALA 86 H 0.17 0.39 0.45 -0.55 8.40 8.86 1fytD1 ALA 86 HA 0.01 0.03 0.41 -0.75 4.34 4.04 1fytD1 ALA 86 HB3 -0.26 0.07 -0.22 -0.04 1.41 0.96 1fytD1 GLU 87 H -0.20 0.43 0.23 -0.55 8.60 8.51 1fytD1 GLU 87 HA -0.13 0.27 1.01 -0.75 4.29 4.68 1fytD1 GLU 87 HB2 -0.05 -0.04 0.13 -0.04 2.09 2.09 1fytD1 GLU 87 HB3 -0.42 0.02 -0.03 -0.04 1.99 1.52 1fytD1 GLU 87 HG2 -0.05 0.01 -0.06 -0.04 2.34 2.20 1fytD1 GLU 87 HG3 -0.01 -0.02 -0.04 -0.04 2.34 2.23 1fytD1 TYR 88 H -0.08 0.79 0.42 -0.55 8.29 8.87 1fytD1 TYR 88 HA -0.04 0.24 1.11 -0.75 4.56 5.12 1fytD1 TYR 88 HB2 -0.04 -0.00 0.13 -0.04 3.06 3.10 1fytD1 TYR 88 HB3 0.10 -0.01 -0.01 -0.04 2.98 3.02 1fytD1 TYR 88 HD2 -0.27 0.04 -0.14 -0.04 7.15 6.74 1fytD1 TYR 88 HE2 -0.44 0.05 -0.10 -0.04 6.85 6.32 1fytD1 PHE 89 H 0.41 0.96 0.35 -0.55 8.34 9.50 1fytD1 PHE 89 HA 0.20 0.05 1.04 -0.75 4.62 5.16 1fytD1 PHE 89 HB2 0.29 -0.04 0.03 -0.04 3.15 3.39 1fytD1 PHE 89 HB3 0.33 0.06 -0.07 -0.04 3.06 3.34 1fytD1 PHE 89 HD2 0.08 0.02 -0.20 -0.04 7.28 7.13 1fytD1 PHE 89 HE2 -0.02 0.08 -0.18 -0.04 7.38 7.22 1fytD1 PHE 89 HZ -0.03 0.01 -0.10 -0.04 7.32 7.17 1fytD1 CYS 90 H -0.02 0.05 0.20 -0.55 8.50 8.19 1fytD1 CYS 90 HA -0.82 0.30 0.93 -0.75 4.58 4.24 1fytD1 CYS 90 HB2 -1.10 0.03 0.05 -0.04 2.97 1.92 1fytD1 CYS 90 HB3 -0.29 -0.11 0.04 -0.04 2.97 2.57 1fytD1 ALA 91 H -0.15 0.59 0.44 -0.55 8.40 8.73 1fytD1 ALA 91 HA -0.23 0.27 0.84 -0.75 4.34 4.46 1fytD1 ALA 91 HB3 -0.54 -0.02 -0.16 -0.04 1.41 0.65 1fytD1 VAL 92 H -0.13 0.61 0.32 -0.55 8.24 8.48 1fytD1 VAL 92 HA 0.04 0.31 1.11 -0.75 4.13 4.84 1fytD1 VAL 92 HB -0.02 -0.04 -0.13 -0.04 2.12 1.89 1fytD1 VAL 92 HG13 -0.01 0.03 -0.13 -0.04 0.97 0.83 1fytD1 VAL 92 HG23 -0.09 0.01 -0.03 -0.04 0.95 0.80 1fytD1 SER 93 H 0.13 0.60 0.38 -0.55 8.46 9.03 1fytD1 SER 93 HA 0.02 0.20 0.73 -0.75 4.49 4.69 1fytD1 SER 93 HB2 -0.04 0.02 -0.17 -0.04 3.95 3.71 1fytD1 SER 93 HB3 0.30 0.07 -0.03 -0.04 3.93 4.23 1fytD1 GLU 94 H 0.05 0.18 0.15 -0.55 8.60 8.43 1fytD1 GLU 94 HA 0.16 0.30 0.81 -0.75 4.29 4.81 1fytD1 GLU 94 HB2 0.04 -0.05 0.03 -0.04 2.09 2.07 1fytD1 GLU 94 HB3 0.05 0.01 0.09 -0.04 1.99 2.10 1fytD1 GLU 94 HG2 0.03 0.05 -0.10 -0.04 2.34 2.28 1fytD1 GLU 94 HG3 0.03 -0.02 -0.15 -0.04 2.34 2.16 1fytD1 SER 95 H 0.04 0.03 -0.03 -0.55 8.46 7.95 1fytD1 SER 95 HA -0.11 0.27 0.75 -0.75 4.49 4.65 1fytD1 SER 95 HB2 -0.01 0.10 0.07 -0.04 3.95 4.06 1fytD1 SER 95 HB3 -0.01 0.03 0.13 -0.04 3.93 4.03 1fytD1 PRO 96 HA -2.16 0.18 0.37 -0.51 4.44 2.32 1fytD1 PRO 96 HB2 -1.16 -0.03 0.01 -0.04 2.28 1.07 1fytD1 PRO 96 HB3 -0.77 0.09 0.09 -0.04 2.02 1.38 1fytD1 PRO 96 HG2 -0.29 0.02 0.08 -0.04 2.03 1.80 1fytD1 PRO 96 HG3 -0.43 0.14 0.05 -0.04 2.03 1.75 1fytD1 PRO 96 HD2 -0.22 0.01 0.21 -0.04 3.68 3.65 1fytD1 PRO 96 HD3 -0.23 0.31 0.32 -0.04 3.65 4.01 1fytD1 PHE 97 H -0.18 -0.06 -0.35 -0.55 8.34 7.20 1fytD1 PHE 97 HA -0.05 0.31 0.89 -0.75 4.62 5.02 1fytD1 PHE 97 HB2 -0.05 -0.10 -0.06 -0.04 3.15 2.91 1fytD1 PHE 97 HB3 -0.02 0.05 0.05 -0.04 3.06 3.10 1fytD1 PHE 97 HD2 -0.06 -0.00 -0.04 -0.04 7.28 7.13 1fytD1 PHE 97 HE2 -0.06 0.01 -0.04 -0.04 7.38 7.25 1fytD1 PHE 97 HZ -0.05 0.01 -0.03 -0.04 7.32 7.20 1fytD1 GLY 98 H 0.06 0.16 -0.30 -0.55 8.43 7.81 1fytD1 GLY 98 HA2 -0.06 0.04 0.19 -0.51 4.01 3.67 1fytD1 GLY 98 HA3 -0.10 0.14 0.37 -0.51 4.01 3.91 1fytD1 ASN 99 H 0.06 -0.11 -0.19 -0.55 8.53 7.74 1fytD1 ASN 99 HA -0.01 0.29 0.82 -0.75 4.76 5.11 1fytD1 ASN 99 HB2 0.00 0.02 0.05 -0.04 2.88 2.91 1fytD1 ASN 99 HB3 0.02 0.06 -0.09 -0.04 2.79 2.74 1fytD1 ASN 99 HD21 0.12 -0.01 -0.05 -0.04 7.03 7.05 1fytD1 ASN 99 HD22 -0.00 0.07 -0.08 -0.04 7.74 7.69 1fytD1 GLU 102 H -0.01 -0.10 -0.07 -0.55 8.60 7.88 1fytD1 GLU 102 HA -0.01 0.19 0.72 -0.75 4.29 4.44 1fytD1 GLU 102 HB2 -0.00 -0.05 -0.01 -0.04 2.09 1.98 1fytD1 GLU 102 HB3 -0.00 -0.00 0.12 -0.04 1.99 2.06 1fytD1 GLU 102 HG2 0.01 -0.04 -0.20 -0.04 2.34 2.06 1fytD1 GLU 102 HG3 0.01 -0.03 -0.03 -0.04 2.34 2.24 1fytD1 LYS 103 H -0.01 0.08 0.08 -0.55 8.42 8.02 1fytD1 LYS 103 HA -0.03 0.04 0.19 -0.75 4.32 3.77 1fytD1 LYS 103 HB2 -0.01 0.06 0.08 -0.04 1.87 1.97 1fytD1 LYS 103 HB3 -0.01 -0.04 0.14 -0.04 1.79 1.84 1fytD1 LYS 103 HG2 -0.00 -0.09 0.01 -0.04 1.46 1.34 1fytD1 LYS 103 HG3 -0.01 0.07 -0.30 -0.04 1.46 1.18 1fytD1 LYS 103 HD2 0.00 0.04 -0.03 -0.04 1.69 1.66 1fytD1 LYS 103 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 1fytD1 LYS 103 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 1fytD1 LYS 103 HE3 0.00 0.05 -0.08 -0.04 2.99 2.93 1fytD1 LEU 104 H -0.03 0.13 0.15 -0.55 8.37 8.08 1fytD1 LEU 104 HA -0.16 0.22 0.85 -0.75 4.35 4.51 1fytD1 LEU 104 HB2 -0.06 -0.04 0.08 -0.04 1.64 1.57 1fytD1 LEU 104 HB3 -0.54 -0.03 -0.17 -0.04 1.64 0.86 1fytD1 LEU 104 HG -0.28 0.01 -0.09 -0.04 1.64 1.24 1fytD1 LEU 104 HD13 -0.78 -0.00 -0.21 -0.04 0.93 -0.11 1fytD1 LEU 104 HD23 -0.35 0.05 -0.17 -0.04 0.89 0.38 1fytD1 THR 105 H -0.16 0.70 0.29 -0.55 8.28 8.56 1fytD1 THR 105 HA 0.03 0.14 0.98 -0.75 4.39 4.79 1fytD1 THR 105 HB -0.03 -0.04 0.09 -0.04 4.32 4.31 1fytD1 THR 105 HG23 0.03 0.04 -0.06 -0.04 1.22 1.19 1fytD1 PHE 106 H 0.27 0.16 0.13 -0.55 8.34 8.34 1fytD1 PHE 106 HA 0.01 0.17 0.86 -0.75 4.62 4.90 1fytD1 PHE 106 HB2 -0.07 -0.02 0.10 -0.04 3.15 3.11 1fytD1 PHE 106 HB3 -0.02 0.10 0.06 -0.04 3.06 3.16 1fytD1 PHE 106 HD2 -0.07 0.02 -0.11 -0.04 7.28 7.09 1fytD1 PHE 106 HE2 -0.30 -0.01 -0.14 -0.04 7.38 6.89 1fytD1 PHE 106 HZ -0.47 0.01 -0.12 -0.04 7.32 6.69 1fytD1 GLY 107 H 0.17 0.57 0.32 -0.55 8.43 8.93 1fytD1 GLY 107 HA2 0.09 0.23 0.55 -0.51 4.01 4.37 1fytD1 GLY 107 HA3 0.09 -0.09 0.29 -0.51 4.01 3.78 1fytD1 THR 108 H 0.11 0.03 0.17 -0.55 8.28 8.03 1fytD1 THR 108 HA 0.14 0.15 0.52 -0.75 4.39 4.44 1fytD1 THR 108 HB 0.08 0.05 0.18 -0.04 4.32 4.60 1fytD1 THR 108 HG23 0.07 -0.00 0.08 -0.04 1.22 1.33 1fytD1 GLY 109 H 0.17 -0.15 -0.27 -0.55 8.43 7.64 1fytD1 GLY 109 HA2 -0.15 0.14 0.52 -0.51 4.01 4.01 1fytD1 GLY 109 HA3 -0.13 0.07 0.38 -0.51 4.01 3.82 1fytD1 THR 110 H -0.19 0.51 0.38 -0.55 8.28 8.43 1fytD1 THR 110 HA -0.11 0.33 1.11 -0.75 4.39 4.97 1fytD1 THR 110 HB 0.05 -0.14 0.07 -0.04 4.32 4.25 1fytD1 THR 110 HG23 -0.02 -0.04 -0.36 -0.04 1.22 0.77 1fytD1 ARG 111 H -0.25 0.85 0.44 -0.55 8.46 8.95 1fytD1 ARG 111 HA -0.03 0.16 0.99 -0.75 4.34 4.71 1fytD1 ARG 111 HB2 -0.22 0.01 0.13 -0.04 1.90 1.78 1fytD1 ARG 111 HB3 -0.10 -0.08 0.23 -0.04 1.80 1.81 1fytD1 ARG 111 HG2 0.09 0.01 -0.18 -0.04 1.67 1.56 1fytD1 ARG 111 HG3 0.02 0.00 -0.08 -0.04 1.67 1.57 1fytD1 ARG 111 HD2 0.11 -0.00 -0.02 -0.04 3.22 3.27 1fytD1 ARG 111 HD3 0.27 -0.03 -0.03 -0.04 3.22 3.39 1fytD1 LEU 112 H 0.13 0.88 0.44 -0.55 8.37 9.27 1fytD1 LEU 112 HA 0.06 0.26 1.01 -0.75 4.35 4.93 1fytD1 LEU 112 HB2 -0.01 -0.04 -0.03 -0.04 1.64 1.53 1fytD1 LEU 112 HB3 0.27 0.04 0.21 -0.04 1.64 2.13 1fytD1 LEU 112 HG 0.08 -0.07 -0.48 -0.04 1.64 1.13 1fytD1 LEU 112 HD13 -0.02 0.07 -0.13 -0.04 0.93 0.81 1fytD1 LEU 112 HD23 -0.02 0.03 -0.17 -0.04 0.89 0.69 1fytD1 THR 113 H 0.07 0.67 0.33 -0.55 8.28 8.80 1fytD1 THR 113 HA 0.08 0.11 0.91 -0.75 4.39 4.74 1fytD1 THR 113 HB 0.07 -0.03 0.06 -0.04 4.32 4.38 1fytD1 THR 113 HG23 0.05 -0.01 -0.18 -0.04 1.22 1.04 1fytD1 ILE 114 H 0.06 0.16 0.15 -0.55 8.25 8.08 1fytD1 ILE 114 HA 0.04 0.37 0.89 -0.75 4.18 4.71 1fytD1 ILE 114 HB 0.05 -0.06 0.05 -0.04 1.89 1.90 1fytD1 ILE 114 HG12 0.09 -0.03 -0.09 -0.04 1.49 1.42 1fytD1 ILE 114 HG13 0.10 0.04 -0.03 -0.04 1.21 1.28 1fytD1 ILE 114 HG23 0.03 -0.02 -0.37 -0.04 0.93 0.53 1fytD1 ILE 114 HD13 0.08 0.00 -0.34 -0.04 0.88 0.58 1fytD1 ILE 115 H 0.01 0.70 0.27 -0.55 8.25 8.68 1fytD1 ILE 115 HA 0.00 0.21 0.83 -0.75 4.18 4.47 1fytD1 ILE 115 HB 0.00 -0.09 -0.03 -0.04 1.89 1.74 1fytD1 ILE 115 HG12 0.02 0.06 -0.13 -0.04 1.49 1.40 1fytD1 ILE 115 HG13 0.02 -0.03 -0.26 -0.04 1.21 0.90 1fytD1 ILE 115 HG23 0.00 0.02 -0.13 -0.04 0.93 0.78 1fytD1 ILE 115 HD13 0.02 0.00 -0.12 -0.04 0.88 0.74 1fytD1 PRO 116 HA -0.04 0.02 0.49 -0.51 4.44 4.40 1fytD1 PRO 116 HB2 -0.10 -0.02 -0.12 -0.04 2.28 2.01 1fytD1 PRO 116 HB3 -0.08 0.03 -0.04 -0.04 2.02 1.88 1fytD1 PRO 116 HG2 -0.08 0.01 -0.01 -0.04 2.03 1.92 1fytD1 PRO 116 HG3 -0.04 0.07 -0.02 -0.04 2.03 2.00 1fytD1 PRO 116 HD2 -0.04 0.07 0.18 -0.04 3.68 3.85 1fytD1 PRO 116 HD3 -0.01 0.35 0.36 -0.04 3.65 4.30 1fytD1 ASN 117 H -0.05 0.17 0.09 -0.55 8.53 8.19 1fytD1 ASN 117 HA -0.03 0.09 0.58 -0.75 4.76 4.65 1fytD1 ASN 117 HB2 -0.03 0.04 0.09 -0.04 2.88 2.93 1fytD1 ASN 117 HB3 -0.03 0.06 0.07 -0.04 2.79 2.85 1fytD1 ASN 117 HD21 -0.04 -0.02 -0.02 -0.04 7.03 6.91 1fytD1 ASN 117 HD22 -0.03 0.10 0.01 -0.04 7.74 7.78 1fytD1 ILE 118 H -0.05 0.22 0.03 -0.55 8.25 7.90 1fytD1 ILE 118 HA -0.12 -0.00 0.37 -0.75 4.18 3.68 1fytD1 ILE 118 HB -0.05 -0.09 0.19 -0.04 1.89 1.89 1fytD1 ILE 118 HG12 -0.10 0.08 -0.03 -0.04 1.49 1.39 1fytD1 ILE 118 HG13 -0.11 0.01 0.06 -0.04 1.21 1.12 1fytD1 ILE 118 HG23 -0.08 0.04 -0.21 -0.04 0.93 0.64 1fytD1 ILE 118 HD13 -0.23 -0.00 -0.14 -0.04 0.88 0.46 1fytD1 GLN 119 H -0.06 0.13 0.28 -0.55 8.47 8.28 1fytD1 GLN 119 HA -0.01 0.06 0.36 -0.75 4.36 4.01 1fytD1 GLN 119 HB2 0.02 -0.06 0.21 -0.04 2.15 2.28 1fytD1 GLN 119 HB3 0.02 0.02 0.02 -0.04 2.02 2.04 1fytD1 GLN 119 HG2 -0.01 -0.01 0.09 -0.04 2.40 2.43 1fytD1 GLN 119 HG3 -0.02 0.05 0.18 -0.04 2.39 2.55 1fytD1 GLN 119 HE21 0.00 -0.00 0.06 -0.04 6.97 6.99 1fytD1 GLN 119 HE22 -0.01 -0.02 0.07 -0.04 7.69 7.69 1fytD1 ASN 120 H 0.05 0.05 -0.11 -0.55 8.53 7.97 1fytD1 ASN 120 HA 0.03 0.26 0.96 -0.75 4.76 5.25 1fytD1 ASN 120 HB2 0.10 -0.04 0.18 -0.04 2.88 3.08 1fytD1 ASN 120 HB3 0.05 0.04 0.10 -0.04 2.79 2.94 1fytD1 ASN 120 HD21 0.06 0.01 -0.04 -0.04 7.03 7.03 1fytD1 ASN 120 HD22 0.13 -0.00 0.01 -0.04 7.74 7.83 1fytD1 PRO 121 HA 0.00 0.11 0.37 -0.51 4.44 4.41 1fytD1 PRO 121 HB2 0.02 -0.00 0.01 -0.04 2.28 2.27 1fytD1 PRO 121 HB3 0.02 -0.09 -0.02 -0.04 2.02 1.90 1fytD1 PRO 121 HG2 0.01 -0.02 0.03 -0.04 2.03 2.01 1fytD1 PRO 121 HG3 -0.01 -0.02 -0.03 -0.04 2.03 1.93 1fytD1 PRO 121 HD2 0.02 0.08 0.07 -0.04 3.68 3.80 1fytD1 PRO 121 HD3 0.01 0.27 -0.67 -0.04 3.65 3.22 1fytD1 ASP 122 H 0.02 0.53 0.14 -0.55 8.40 8.54 1fytD1 ASP 122 HA 0.04 0.00 0.37 -0.75 4.63 4.29 1fytD1 ASP 122 HB2 0.04 -0.04 0.15 -0.04 2.71 2.82 1fytD1 ASP 122 HB3 0.04 0.20 0.01 -0.04 2.70 2.91 1fytD1 PRO 123 HA 0.04 0.18 0.29 -0.51 4.44 4.45 1fytD1 PRO 123 HB2 0.10 -0.04 -0.02 -0.04 2.28 2.28 1fytD1 PRO 123 HB3 0.28 0.00 0.10 -0.04 2.02 2.36 1fytD1 PRO 123 HG2 0.11 -0.04 0.06 -0.04 2.03 2.11 1fytD1 PRO 123 HG3 0.14 -0.11 0.15 -0.04 2.03 2.17 1fytD1 PRO 123 HD2 0.05 0.14 0.01 -0.04 3.68 3.84 1fytD1 PRO 123 HD3 0.05 0.11 0.03 -0.04 3.65 3.80 1fytD1 ALA 124 H 0.06 0.25 0.32 -0.55 8.40 8.47 1fytD1 ALA 124 HA -0.33 0.12 0.50 -0.75 4.34 3.87 1fytD1 ALA 124 HB3 -0.45 0.06 -0.02 -0.04 1.41 0.95 1fytD1 VAL 125 H -0.70 0.50 0.12 -0.55 8.24 7.61 1fytD1 VAL 125 HA -0.16 0.34 1.04 -0.75 4.13 4.59 1fytD1 VAL 125 HB -0.74 0.01 0.16 -0.04 2.12 1.51 1fytD1 VAL 125 HG13 0.14 0.01 -0.16 -0.04 0.97 0.92 1fytD1 VAL 125 HG23 -0.44 -0.01 -0.17 -0.04 0.95 0.29 1fytD1 TYR 126 H 0.02 0.61 0.30 -0.55 8.29 8.67 1fytD1 TYR 126 HA 0.05 0.15 0.93 -0.75 4.56 4.93 1fytD1 TYR 126 HB2 0.06 -0.04 0.04 -0.04 3.06 3.08 1fytD1 TYR 126 HB3 0.05 0.07 0.08 -0.04 2.98 3.14 1fytD1 TYR 126 HD2 0.03 0.01 -0.03 -0.04 7.15 7.12 1fytD1 TYR 126 HE2 0.00 0.01 -0.09 -0.04 6.85 6.74 1fytD1 GLN 127 H 0.20 0.18 0.24 -0.55 8.47 8.55 1fytD1 GLN 127 HA 0.18 0.24 1.09 -0.75 4.36 5.11 1fytD1 GLN 127 HB2 0.13 -0.09 0.07 -0.04 2.15 2.21 1fytD1 GLN 127 HB3 0.11 -0.00 0.04 -0.04 2.02 2.14 1fytD1 GLN 127 HG2 0.14 0.15 0.16 -0.04 2.40 2.81 1fytD1 GLN 127 HG3 0.15 -0.06 -0.00 -0.04 2.39 2.44 1fytD1 GLN 127 HE21 0.08 -0.01 -0.02 -0.04 6.97 6.97 1fytD1 GLN 127 HE22 0.09 0.00 -0.11 -0.04 7.69 7.63 1fytD1 LEU 128 H 0.14 0.55 0.38 -0.55 8.37 8.89 1fytD1 LEU 128 HA 0.07 0.14 0.83 -0.75 4.35 4.64 1fytD1 LEU 128 HB2 0.08 -0.00 -0.00 -0.04 1.64 1.68 1fytD1 LEU 128 HB3 0.05 0.02 0.07 -0.04 1.64 1.73 1fytD1 LEU 128 HG 0.08 0.06 -0.28 -0.04 1.64 1.46 1fytD1 LEU 128 HD13 0.17 -0.08 -0.27 -0.04 0.93 0.70 1fytD1 LEU 128 HD23 0.06 -0.00 -0.10 -0.04 0.89 0.81 1fytD1 ARG 129 H 0.04 0.22 0.08 -0.55 8.46 8.24 1fytD1 ARG 129 HA 0.05 0.27 0.82 -0.75 4.34 4.72 1fytD1 ARG 129 HB2 0.03 -0.01 0.06 -0.04 1.90 1.93 1fytD1 ARG 129 HB3 0.03 0.05 0.08 -0.04 1.80 1.92 1fytD1 ARG 129 HG2 0.06 0.08 -0.01 -0.04 1.67 1.75 1fytD1 ARG 129 HG3 0.05 -0.05 -0.28 -0.04 1.67 1.36 1fytD1 ARG 129 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.17 1fytD1 ARG 129 HD3 0.03 0.02 0.00 -0.04 3.22 3.24 1fytD1 SER 133 HA -0.01 -0.03 0.23 -0.75 4.49 3.93 1fytD1 SER 133 HB2 -0.02 -0.02 -0.09 -0.04 3.95 3.78 1fytD1 SER 133 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.93 1fytD1 SER 134 H -0.02 0.11 0.09 -0.55 8.46 8.09 1fytD1 SER 134 HA -0.02 0.10 0.57 -0.75 4.49 4.38 1fytD1 SER 134 HB2 -0.06 0.01 0.04 -0.04 3.95 3.91 1fytD1 SER 134 HB3 -0.03 0.11 0.01 -0.04 3.93 3.98 1fytD1 ASP 135 H 0.01 -0.12 0.24 -0.55 8.40 7.98 1fytD1 ASP 135 HA 0.03 0.22 0.81 -0.75 4.63 4.93 1fytD1 ASP 135 HB2 0.04 0.00 0.12 -0.04 2.71 2.83 1fytD1 ASP 135 HB3 0.02 0.07 -0.05 -0.04 2.70 2.70 1fytD1 LYS 136 H 0.02 -0.21 0.16 -0.55 8.42 7.83 1fytD1 LYS 136 HA 0.11 0.28 0.54 -0.75 4.32 4.49 1fytD1 LYS 136 HB2 -0.03 -0.04 -0.04 -0.04 1.87 1.72 1fytD1 LYS 136 HB3 0.25 0.05 0.06 -0.04 1.79 2.11 1fytD1 LYS 136 HG2 0.61 0.02 -0.13 -0.04 1.46 1.93 1fytD1 LYS 136 HG3 0.18 -0.03 -0.17 -0.04 1.46 1.41 1fytD1 LYS 136 HD2 -0.02 -0.21 0.07 -0.04 1.69 1.49 1fytD1 LYS 136 HD3 -0.22 0.05 -0.03 -0.04 1.68 1.44 1fytD1 LYS 136 HE2 0.15 0.04 -0.05 -0.04 2.99 3.09 1fytD1 LYS 136 HE3 0.10 -0.00 -0.04 -0.04 2.99 3.00 1fytD1 SER 137 H 0.16 0.42 0.45 -0.55 8.46 8.95 1fytD1 SER 137 HA 0.13 0.13 0.78 -0.75 4.49 4.78 1fytD1 SER 137 HB2 0.36 -0.06 0.07 -0.04 3.95 4.29 1fytD1 SER 137 HB3 0.20 -0.01 0.12 -0.04 3.93 4.19 1fytD1 VAL 138 H 0.16 0.31 0.22 -0.55 8.24 8.38 1fytD1 VAL 138 HA 0.38 0.36 1.36 -0.75 4.13 5.48 1fytD1 VAL 138 HB 0.21 0.08 0.05 -0.04 2.12 2.42 1fytD1 VAL 138 HG13 -0.01 -0.00 -0.26 -0.04 0.97 0.66 1fytD1 VAL 138 HG23 0.09 -0.01 -0.06 -0.04 0.95 0.93 1fytD1 CYS 139 H 0.40 0.62 0.37 -0.55 8.50 9.34 1fytD1 CYS 139 HA 0.26 0.25 1.10 -0.75 4.58 5.44 1fytD1 CYS 139 HB2 0.40 -0.04 0.05 -0.04 2.97 3.34 1fytD1 CYS 139 HB3 0.33 0.05 -0.02 -0.04 2.97 3.29 1fytD1 LEU 140 H 0.26 0.86 0.36 -0.55 8.37 9.31 1fytD1 LEU 140 HA 0.31 0.24 1.15 -0.75 4.35 5.29 1fytD1 LEU 140 HB2 0.21 -0.00 -0.10 -0.04 1.64 1.70 1fytD1 LEU 140 HB3 0.27 -0.05 0.13 -0.04 1.64 1.95 1fytD1 LEU 140 HG 0.18 -0.01 -0.34 -0.04 1.64 1.42 1fytD1 LEU 140 HD13 0.15 0.03 -0.09 -0.04 0.93 0.97 1fytD1 LEU 140 HD23 0.14 -0.01 -0.10 -0.04 0.89 0.88 1fytD1 PHE 141 H 0.23 0.62 0.33 -0.55 8.34 8.98 1fytD1 PHE 141 HA -0.25 0.37 1.04 -0.75 4.62 5.02 1fytD1 PHE 141 HB2 -1.55 -0.02 0.04 -0.04 3.15 1.58 1fytD1 PHE 141 HB3 -0.58 -0.00 0.21 -0.04 3.06 2.65 1fytD1 PHE 141 HD2 -0.40 0.17 0.00 -0.04 7.28 7.01 1fytD1 PHE 141 HE2 -0.46 -0.04 -0.08 -0.04 7.38 6.76 1fytD1 PHE 141 HZ -0.36 -0.11 -0.01 -0.04 7.32 6.79 1fytD1 THR 142 H -0.04 0.58 0.35 -0.55 8.28 8.62 1fytD1 THR 142 HA -0.34 0.26 1.06 -0.75 4.39 4.62 1fytD1 THR 142 HB 0.02 -0.03 -0.19 -0.04 4.32 4.08 1fytD1 THR 142 HG23 0.20 0.03 -0.15 -0.04 1.22 1.26 1fytD1 ASP 143 H -0.31 0.36 0.29 -0.55 8.40 8.19 1fytD1 ASP 143 HA -0.21 -0.05 0.43 -0.75 4.63 4.05 1fytD1 ASP 143 HB2 0.01 0.22 -0.25 -0.04 2.71 2.66 1fytD1 ASP 143 HB3 0.03 -0.03 0.15 -0.04 2.70 2.81 1fytD1 PHE 144 H -0.77 0.06 -0.50 -0.55 8.34 6.59 1fytD1 PHE 144 HA -0.10 0.09 0.56 -0.75 4.62 4.41 1fytD1 PHE 144 HB2 -0.12 -0.11 0.17 -0.04 3.15 3.05 1fytD1 PHE 144 HB3 -0.40 0.00 0.05 -0.04 3.06 2.66 1fytD1 PHE 144 HD2 -0.99 0.17 -0.27 -0.04 7.28 6.15 1fytD1 PHE 144 HE2 -0.40 0.12 -0.20 -0.04 7.38 6.85 1fytD1 PHE 144 HZ -0.14 0.01 -0.17 -0.04 7.32 6.98 1fytD1 ASP 145 H 0.22 0.08 0.16 -0.55 8.40 8.31 1fytD1 ASP 145 HA 0.02 0.23 0.75 -0.75 4.63 4.88 1fytD1 ASP 145 HB2 0.06 0.08 0.10 -0.04 2.71 2.91 1fytD1 ASP 145 HB3 0.08 -0.04 0.07 -0.04 2.70 2.77 1fytD1 SER 146 H 0.02 0.18 0.19 -0.55 8.46 8.31 1fytD1 SER 146 HA 0.08 0.14 0.39 -0.75 4.49 4.35 1fytD1 SER 146 HB2 0.01 -0.03 0.12 -0.04 3.95 4.00 1fytD1 SER 146 HB3 0.02 0.02 0.08 -0.04 3.93 4.01 1fytD1 GLN 147 H 0.06 -0.04 -0.48 -0.55 8.47 7.46 1fytD1 GLN 147 HA 0.03 0.18 0.59 -0.75 4.36 4.41 1fytD1 GLN 147 HB2 0.03 -0.04 -0.03 -0.04 2.15 2.08 1fytD1 GLN 147 HB3 0.02 0.03 0.10 -0.04 2.02 2.14 1fytD1 GLN 147 HG2 0.02 0.05 -0.06 -0.04 2.40 2.37 1fytD1 GLN 147 HG3 0.02 -0.09 -0.03 -0.04 2.39 2.26 1fytD1 GLN 147 HE21 0.01 0.01 -0.01 -0.04 6.97 6.95 1fytD1 GLN 147 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.64 1fytD1 THR 148 H 0.10 0.41 -0.35 -0.55 8.28 7.89 1fytD1 THR 148 HA -0.01 0.14 0.73 -0.75 4.39 4.50 1fytD1 THR 148 HB -0.11 0.11 0.09 -0.04 4.32 4.37 1fytD1 THR 148 HG23 -0.19 0.02 -0.15 -0.04 1.22 0.85 1fytD1 ASN 149 H -0.03 0.24 0.11 -0.55 8.53 8.30 1fytD1 ASN 149 HA -0.00 0.15 0.93 -0.75 4.76 5.09 1fytD1 ASN 149 HB2 0.00 -0.02 0.09 -0.04 2.88 2.91 1fytD1 ASN 149 HB3 0.01 0.02 -0.06 -0.04 2.79 2.72 1fytD1 ASN 149 HD21 0.01 0.01 -0.06 -0.04 7.03 6.95 1fytD1 ASN 149 HD22 0.01 -0.04 -0.01 -0.04 7.74 7.66 1fytD1 VAL 150 H 0.00 0.12 0.08 -0.55 8.24 7.89 1fytD1 VAL 150 HA 0.04 0.11 0.47 -0.75 4.13 3.99 1fytD1 VAL 150 HB 0.12 -0.07 0.12 -0.04 2.12 2.25 1fytD1 VAL 150 HG13 0.29 0.06 -0.10 -0.04 0.97 1.18 1fytD1 VAL 150 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.84 1fytD1 SER 151 H 0.05 0.21 0.25 -0.55 8.46 8.42 1fytD1 SER 151 HA 0.02 0.04 0.60 -0.75 4.49 4.39 1fytD1 SER 151 HB2 0.01 0.12 0.10 -0.04 3.95 4.14 1fytD1 SER 151 HB3 0.00 -0.12 0.11 -0.04 3.93 3.88 1fytD1 GLN 152 H 0.00 0.00 0.12 -0.55 8.47 8.05 1fytD1 GLN 152 HA -0.01 0.15 0.39 -0.75 4.36 4.13 1fytD1 SER 153 H -0.07 0.09 0.18 -0.55 8.46 8.11 1fytD1 SER 153 HA -0.08 0.30 1.13 -0.75 4.49 5.08 1fytD1 SER 153 HB2 -0.16 -0.18 0.14 -0.04 3.95 3.72 1fytD1 SER 153 HB3 -0.17 -0.01 0.02 -0.04 3.93 3.72 1fytD1 LYS 154 H -0.08 0.12 0.17 -0.55 8.42 8.07 1fytD1 LYS 154 HA -0.05 0.13 0.57 -0.75 4.32 4.21 1fytD1 ASP 155 H -0.09 0.07 0.13 -0.55 8.40 7.97 1fytD1 ASP 155 HA -0.08 0.12 0.56 -0.75 4.63 4.48 1fytD1 ASP 155 HB2 -0.06 0.08 0.11 -0.04 2.71 2.80 1fytD1 ASP 155 HB3 -0.13 0.01 0.07 -0.04 2.70 2.61 1fytD1 SER 156 H -0.10 0.17 0.19 -0.55 8.46 8.18 1fytD1 SER 156 HA -0.15 0.18 0.41 -0.75 4.49 4.17 1fytD1 SER 156 HB2 -0.07 0.04 0.13 -0.04 3.95 4.01 1fytD1 SER 156 HB3 -0.07 0.03 0.14 -0.04 3.93 4.00 1fytD1 ASP 157 H -0.19 -0.10 -0.52 -0.55 8.40 7.04 1fytD1 ASP 157 HA -0.35 0.23 0.69 -0.75 4.63 4.44 1fytD1 VAL 158 H -0.44 0.50 -0.37 -0.55 8.24 7.39 1fytD1 VAL 158 HA -0.60 0.22 1.03 -0.75 4.13 4.02 1fytD1 VAL 158 HB -0.23 -0.02 0.17 -0.04 2.12 2.00 1fytD1 VAL 158 HG13 -0.19 0.02 -0.16 -0.04 0.97 0.60 1fytD1 VAL 158 HG23 -0.14 -0.04 -0.11 -0.04 0.95 0.62 1fytD1 TYR 159 H -0.79 0.57 0.29 -0.55 8.29 7.81 1fytD1 TYR 159 HA -0.45 0.16 0.90 -0.75 4.56 4.41 1fytD1 TYR 159 HB2 -2.36 -0.04 0.11 -0.04 3.06 0.73 1fytD1 TYR 159 HB3 -0.90 0.02 -0.03 -0.04 2.98 2.02 1fytD1 TYR 159 HD2 -0.48 0.03 -0.03 -0.04 7.15 6.63 1fytD1 TYR 159 HE2 -0.06 -0.03 -0.03 -0.04 6.85 6.69 1fytD1 ILE 160 H -0.22 0.22 0.21 -0.55 8.25 7.91 1fytD1 ILE 160 HA -0.12 0.28 1.13 -0.75 4.18 4.72 1fytD1 ILE 160 HB -0.06 -0.06 0.07 -0.04 1.89 1.80 1fytD1 ILE 160 HG12 -0.31 -0.04 -0.20 -0.04 1.49 0.89 1fytD1 ILE 160 HG13 -0.24 -0.10 -0.37 -0.04 1.21 0.46 1fytD1 ILE 160 HG23 0.13 0.09 -0.11 -0.04 0.93 1.00 1fytD1 ILE 160 HD13 -0.17 0.02 -0.15 -0.04 0.88 0.54 1fytD1 THR 161 H 0.17 0.60 0.32 -0.55 8.28 8.81 1fytD1 THR 161 HA 0.11 0.05 0.55 -0.75 4.39 4.34 1fytD1 THR 161 HB 0.19 -0.05 0.20 -0.04 4.32 4.63 1fytD1 THR 161 HG23 0.44 0.05 0.05 -0.04 1.22 1.72 1fytD1 ASP 162 H 0.12 0.05 0.18 -0.55 8.40 8.19 1fytD1 ASP 162 HA 0.11 0.19 0.66 -0.75 4.63 4.84 1fytD1 ASP 162 HB2 0.08 -0.08 0.15 -0.04 2.71 2.82 1fytD1 ASP 162 HB3 0.08 0.16 0.05 -0.04 2.70 2.94 1fytD1 LYS 163 H 0.12 0.09 0.20 -0.55 8.42 8.28 1fytD1 LYS 163 HA 0.20 0.40 0.78 -0.75 4.32 4.94 1fytD1 LYS 163 HB2 0.30 -0.03 0.07 -0.04 1.87 2.17 1fytD1 LYS 163 HB3 0.26 -0.04 0.10 -0.04 1.79 2.06 1fytD1 LYS 163 HG2 0.11 -0.04 0.18 -0.04 1.46 1.67 1fytD1 LYS 163 HG3 0.11 -0.02 0.01 -0.04 1.46 1.51 1fytD1 LYS 163 HD2 0.17 -0.03 -0.03 -0.04 1.69 1.76 1fytD1 LYS 163 HD3 0.20 0.07 0.07 -0.04 1.68 1.98 1fytD1 LYS 163 HE2 0.07 -0.05 0.01 -0.04 2.99 2.98 1fytD1 LYS 163 HE3 0.08 0.13 0.01 -0.04 2.99 3.17 1fytD1 THR 164 H 0.07 0.48 0.47 -0.55 8.28 8.75 1fytD1 THR 164 HA 0.05 0.13 0.79 -0.75 4.39 4.61 1fytD1 THR 164 HB 0.05 -0.04 -0.04 -0.04 4.32 4.25 1fytD1 THR 164 HG23 0.04 0.04 0.09 -0.04 1.22 1.34 1fytD1 VAL 165 H 0.00 0.18 0.22 -0.55 8.24 8.09 1fytD1 VAL 165 HA -0.09 0.35 1.11 -0.75 4.13 4.74 1fytD1 VAL 165 HB -0.02 -0.01 0.08 -0.04 2.12 2.14 1fytD1 VAL 165 HG13 -0.09 -0.01 -0.08 -0.04 0.97 0.75 1fytD1 VAL 165 HG23 -0.03 0.01 -0.04 -0.04 0.95 0.84 1fytD1 LEU 166 H -0.09 0.51 0.38 -0.55 8.37 8.62 1fytD1 LEU 166 HA -0.01 0.16 0.87 -0.75 4.35 4.61 1fytD1 LEU 166 HB2 0.00 0.00 0.02 -0.04 1.64 1.62 1fytD1 LEU 166 HB3 -0.01 0.05 -0.12 -0.04 1.64 1.51 1fytD1 LEU 166 HG -0.04 0.02 0.03 -0.04 1.64 1.61 1fytD1 LEU 166 HD13 0.03 -0.01 -0.30 -0.04 0.93 0.60 1fytD1 LEU 166 HD23 0.02 0.01 -0.11 -0.04 0.89 0.76 1fytD1 ASP 167 H -0.00 0.22 0.11 -0.55 8.40 8.17 1fytD1 ASP 167 HA -0.04 0.24 1.00 -0.75 4.63 5.08 1fytD1 ASP 167 HB2 -0.01 0.02 -0.04 -0.04 2.71 2.64 1fytD1 ASP 167 HB3 0.01 -0.00 0.18 -0.04 2.70 2.84 1fytD1 MET 168 H 0.03 0.78 0.21 -0.55 8.47 8.95 1fytD1 MET 168 HA 0.04 0.10 0.69 -0.75 4.52 4.59 1fytD1 MET 168 HB2 0.19 0.01 0.23 -0.04 2.15 2.54 1fytD1 MET 168 HB3 0.08 -0.06 0.09 -0.04 2.03 2.10 1fytD1 MET 168 HG2 0.07 0.01 -0.07 -0.04 2.63 2.61 1fytD1 MET 168 HG3 0.12 0.02 -0.13 -0.04 2.56 2.53 1fytD1 MET 168 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.03 1fytD1 ARG 169 H 0.03 0.37 0.03 -0.55 8.46 8.33 1fytD1 ARG 169 HA 0.03 0.07 0.34 -0.75 4.34 4.03 1fytD1 ARG 169 HB2 0.02 -0.06 0.16 -0.04 1.90 1.97 1fytD1 ARG 169 HB3 0.02 0.05 -0.00 -0.04 1.80 1.83 1fytD1 ARG 169 HG2 0.03 -0.01 0.01 -0.04 1.67 1.66 1fytD1 ARG 169 HG3 0.02 0.12 0.05 -0.04 1.67 1.83 1fytD1 ARG 169 HD2 0.01 -0.02 0.07 -0.04 3.22 3.24 1fytD1 ARG 169 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 1fytD1 SER 170 H 0.02 0.11 -0.00 -0.55 8.46 8.04 1fytD1 SER 170 HA 0.01 0.08 0.36 -0.75 4.49 4.19 1fytD1 SER 170 HB2 0.01 0.06 0.03 -0.04 3.95 4.00 1fytD1 SER 170 HB3 0.01 0.01 0.11 -0.04 3.93 4.01 1fytD1 MET 171 H 0.04 0.04 -0.52 -0.55 8.47 7.48 1fytD1 MET 171 HA 0.02 0.18 0.77 -0.75 4.52 4.73 1fytD1 MET 171 HB2 0.05 -0.03 0.04 -0.04 2.15 2.18 1fytD1 MET 171 HB3 0.02 0.02 0.03 -0.04 2.03 2.06 1fytD1 MET 171 HG2 -0.01 0.06 -0.03 -0.04 2.63 2.61 1fytD1 MET 171 HG3 -0.00 -0.07 -0.09 -0.04 2.56 2.35 1fytD1 MET 171 HE3 -0.04 -0.01 -0.03 -0.04 2.10 1.98 1fytD1 ASP 172 H 0.05 0.34 0.01 -0.55 8.40 8.25 1fytD1 ASP 172 HA 0.03 -0.04 0.31 -0.75 4.63 4.18 1fytD1 ASP 172 HB2 0.03 0.02 -0.46 -0.04 2.71 2.26 1fytD1 ASP 172 HB3 0.04 0.02 0.30 -0.04 2.70 3.02 1fytD1 PHE 173 H 0.17 0.31 -0.05 -0.55 8.34 8.22 1fytD1 PHE 173 HA -0.03 0.18 0.88 -0.75 4.62 4.90 1fytD1 PHE 173 HB2 -0.02 0.08 -0.10 -0.04 3.15 3.07 1fytD1 PHE 173 HB3 -0.02 -0.10 0.04 -0.04 3.06 2.94 1fytD1 PHE 173 HD2 -0.03 -0.03 -0.08 -0.04 7.28 7.10 1fytD1 PHE 173 HE2 -0.04 -0.03 -0.05 -0.04 7.38 7.23 1fytD1 PHE 173 HZ -0.04 0.01 0.00 -0.04 7.32 7.25 1fytD1 LYS 174 H -0.77 0.26 0.23 -0.55 8.42 7.58 1fytD1 LYS 174 HA -0.26 0.28 1.07 -0.75 4.32 4.66 1fytD1 LYS 174 HB2 -0.26 -0.04 -0.02 -0.04 1.87 1.51 1fytD1 LYS 174 HB3 -0.19 0.02 0.03 -0.04 1.79 1.60 1fytD1 LYS 174 HG2 -0.10 0.03 -0.28 -0.04 1.46 1.08 1fytD1 LYS 174 HG3 -0.13 0.05 -0.28 -0.04 1.46 1.06 1fytD1 LYS 174 HD2 -0.09 -0.06 -0.08 -0.04 1.69 1.41 1fytD1 LYS 174 HD3 -0.06 0.00 -0.09 -0.04 1.68 1.49 1fytD1 LYS 174 HE2 -0.06 0.03 -0.06 -0.04 2.99 2.85 1fytD1 LYS 174 HE3 -0.04 -0.05 -0.06 -0.04 2.99 2.80 1fytD1 SER 175 H -0.25 0.44 0.35 -0.55 8.46 8.45 1fytD1 SER 175 HA -0.38 0.13 0.70 -0.75 4.49 4.18 1fytD1 SER 175 HB2 -0.16 -0.03 0.11 -0.04 3.95 3.82 1fytD1 SER 175 HB3 -0.25 0.10 -0.09 -0.04 3.93 3.66 1fytD1 ASN 176 H -0.50 0.15 0.22 -0.55 8.53 7.85 1fytD1 ASN 176 HA -0.29 0.35 1.00 -0.75 4.76 5.07 1fytD1 ASN 176 HB2 -1.52 -0.06 -0.03 -0.04 2.88 1.23 1fytD1 ASN 176 HB3 -0.71 0.07 -0.01 -0.04 2.79 2.10 1fytD1 ASN 176 HD21 -0.13 -0.05 -0.16 -0.04 7.03 6.64 1fytD1 ASN 176 HD22 -0.33 0.17 -0.34 -0.04 7.74 7.20 1fytD1 SER 177 H -0.13 0.49 0.45 -0.55 8.46 8.73 1fytD1 SER 177 HA -0.14 0.32 0.86 -0.75 4.49 4.78 1fytD1 SER 177 HB2 0.04 0.01 0.08 -0.04 3.95 4.04 1fytD1 SER 177 HB3 -0.07 -0.04 -0.18 -0.04 3.93 3.59 1fytD1 ALA 178 H 0.18 0.56 0.37 -0.55 8.40 8.96 1fytD1 ALA 178 HA 0.24 0.20 0.53 -0.75 4.34 4.56 1fytD1 ALA 178 HB3 0.34 0.03 -0.11 -0.04 1.41 1.62 1fytD1 VAL 179 H 0.34 0.17 0.17 -0.55 8.24 8.36 1fytD1 VAL 179 HA 0.47 0.32 1.26 -0.75 4.13 5.42 1fytD1 VAL 179 HB 0.42 -0.06 0.09 -0.04 2.12 2.53 1fytD1 VAL 179 HG13 0.51 0.02 -0.12 -0.04 0.97 1.34 1fytD1 VAL 179 HG23 0.22 -0.01 -0.15 -0.04 0.95 0.97 1fytD1 ALA 180 H 0.48 0.55 0.43 -0.55 8.40 9.32 1fytD1 ALA 180 HA -0.01 0.50 1.16 -0.75 4.34 5.23 1fytD1 ALA 180 HB3 -0.25 -0.02 -0.04 -0.04 1.41 1.06 1fytD1 TRP 181 H -0.33 0.50 0.37 -0.55 7.97 7.96 1fytD1 TRP 181 HA -0.07 0.16 0.65 -0.75 4.62 4.61 1fytD1 TRP 181 HB2 0.00 0.06 0.20 -0.04 3.23 3.45 1fytD1 TRP 181 HB3 0.07 0.07 -0.05 -0.04 3.23 3.28 1fytD1 TRP 181 HD1 0.03 -0.05 -0.24 -0.04 7.22 6.93 1fytD1 TRP 181 HE1 -0.18 -0.01 -0.08 -0.04 10.20 9.88 1fytD1 TRP 181 HE3 0.10 -0.04 -0.48 -0.04 7.59 7.13 1fytD1 TRP 181 HZ2 -0.17 -0.00 -0.08 -0.04 7.44 7.15 1fytD1 TRP 181 HZ3 0.09 -0.03 -0.16 -0.04 7.13 6.99 1fytD1 TRP 181 HH2 0.02 -0.00 -0.10 -0.04 7.19 7.06 1fytD1 SER 182 H -0.10 0.48 0.46 -0.55 8.46 8.75 1fytD1 SER 182 HA -0.11 0.15 0.65 -0.75 4.49 4.42 1fytD1 SER 182 HB2 -0.86 0.09 0.09 -0.04 3.95 3.23 1fytD1 SER 182 HB3 -1.26 0.04 -0.03 -0.04 3.93 2.64 1fytD1 ASN 183 H -0.02 0.17 0.23 -0.55 8.53 8.36 1fytD1 ASN 183 HA 0.06 0.35 0.82 -0.75 4.76 5.23 1fytD1 ASN 183 HB2 0.05 0.04 0.09 -0.04 2.88 3.02 1fytD1 ASN 183 HB3 0.08 -0.04 -0.12 -0.04 2.79 2.66 1fytD1 ASN 183 HD21 0.04 -0.00 -0.04 -0.04 7.03 6.99 1fytD1 ASN 183 HD22 0.04 0.02 -0.06 -0.04 7.74 7.69 1fytD1 LYS 184 H -0.06 -0.06 0.03 -0.55 8.42 7.78 1fytD1 LYS 184 HA 0.02 0.04 0.46 -0.75 4.32 4.09 1fytD1 LYS 184 HB2 -0.02 0.01 -0.02 -0.04 1.87 1.80 1fytD1 LYS 184 HB3 0.06 -0.01 -0.25 -0.04 1.79 1.55 1fytD1 LYS 184 HG2 -0.01 0.02 0.04 -0.04 1.46 1.46 1fytD1 LYS 184 HG3 -0.07 0.03 0.03 -0.04 1.46 1.42 1fytD1 LYS 184 HD2 -0.03 -0.01 -0.06 -0.04 1.69 1.56 1fytD1 LYS 184 HD3 0.01 0.01 -0.05 -0.04 1.68 1.62 1fytD1 LYS 184 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 1fytD1 LYS 184 HE3 -0.04 -0.05 0.00 -0.04 2.99 2.85 1fytD1 SER 185 H 0.04 0.09 0.15 -0.55 8.46 8.20 1fytD1 SER 185 HA 0.07 0.16 0.40 -0.75 4.49 4.37 1fytD1 SER 185 HB2 0.04 0.02 0.03 -0.04 3.95 4.00 1fytD1 SER 185 HB3 0.04 0.06 0.14 -0.04 3.93 4.12 1fytD1 ASP 186 H 0.05 0.05 -0.12 -0.55 8.40 7.83 1fytD1 ASP 186 HA 0.04 0.14 0.55 -0.75 4.63 4.62 1fytD1 ASP 186 HB2 0.02 0.02 0.07 -0.04 2.71 2.78 1fytD1 ASP 186 HB3 0.02 -0.00 0.06 -0.04 2.70 2.74 1fytD1 PHE 187 H 0.13 0.63 -0.25 -0.55 8.34 8.30 1fytD1 PHE 187 HA -0.01 0.07 0.64 -0.75 4.62 4.56 1fytD1 PHE 187 HB2 -0.01 -0.07 -0.26 -0.04 3.15 2.76 1fytD1 PHE 187 HB3 0.02 0.25 -0.05 -0.04 3.06 3.25 1fytD1 PHE 187 HD2 -0.00 0.03 -0.08 -0.04 7.28 7.18 1fytD1 PHE 187 HE2 -0.03 0.04 -0.16 -0.04 7.38 7.19 1fytD1 PHE 187 HZ -0.07 -0.02 -0.26 -0.04 7.32 6.93 1fytD1 ALA 188 H -0.34 0.14 0.05 -0.55 8.40 7.71 1fytD1 ALA 188 HA -0.16 0.29 0.87 -0.75 4.34 4.59 1fytD1 ALA 188 HB3 -0.09 0.01 0.03 -0.04 1.41 1.33 1fytD1 CYS 189 H -0.06 0.23 0.11 -0.55 8.50 8.24 1fytD1 CYS 189 HA -0.11 0.10 0.44 -0.75 4.58 4.26 1fytD1 CYS 189 HB2 0.11 0.01 -0.01 -0.04 2.97 3.04 1fytD1 CYS 189 HB3 0.15 0.08 -0.07 -0.04 2.97 3.09 1fytD1 ALA 190 H -0.04 -0.01 -0.29 -0.55 8.40 7.51 1fytD1 ALA 190 HA -0.00 0.17 0.38 -0.75 4.34 4.13 1fytD1 ALA 190 HB3 -0.13 0.00 0.01 -0.04 1.41 1.25 1fytD1 ASN 191 H -0.14 0.03 -0.39 -0.55 8.53 7.49 1fytD1 ASN 191 HA -0.05 0.33 0.83 -0.75 4.76 5.10 1fytD1 ASN 191 HB2 -0.07 0.02 -0.05 -0.04 2.88 2.74 1fytD1 ASN 191 HB3 -0.09 -0.01 -0.16 -0.04 2.79 2.48 1fytD1 ASN 191 HD21 -0.09 -0.03 -0.09 -0.04 7.03 6.77 1fytD1 ASN 191 HD22 -0.07 0.03 -0.09 -0.04 7.74 7.57 1fytD1 ALA 192 H -0.24 0.16 -0.06 -0.55 8.40 7.71 1fytD1 ALA 192 HA -0.17 -0.04 0.26 -0.75 4.34 3.64 1fytD1 ALA 192 HB3 -0.30 0.01 -0.03 -0.04 1.41 1.05 1fytD1 PHE 193 H 0.13 0.12 -0.44 -0.55 8.34 7.59 1fytD1 PHE 193 HA -0.05 0.18 0.89 -0.75 4.62 4.89 1fytD1 PHE 193 HB2 -0.24 -0.02 0.00 -0.04 3.15 2.85 1fytD1 PHE 193 HB3 -0.28 0.07 -0.09 -0.04 3.06 2.73 1fytD1 PHE 193 HD2 -0.05 0.07 -0.09 -0.04 7.28 7.17 1fytD1 PHE 193 HE2 0.15 -0.02 -0.23 -0.04 7.38 7.24 1fytD1 PHE 193 HZ 0.23 0.01 -0.28 -0.04 7.32 7.23 1fytD1 ASN 194 H -0.01 0.26 0.22 -0.55 8.53 8.46 1fytD1 ASN 194 HA -0.01 0.11 0.70 -0.75 4.76 4.80 1fytD1 ASN 194 HB2 -0.03 0.11 -0.01 -0.04 2.88 2.90 1fytD1 ASN 194 HB3 -0.03 -0.00 0.04 -0.04 2.79 2.76 1fytD1 ASN 194 HD21 -0.02 -0.03 0.01 -0.04 7.03 6.94 1fytD1 ASN 194 HD22 -0.03 -0.00 -0.01 -0.04 7.74 7.66 1fytD1 ASN 195 H -0.02 0.06 0.07 -0.55 8.53 8.09 1fytD1 ASN 195 HA -0.02 -0.08 0.41 -0.75 4.76 4.32 1fytD1 ASN 195 HB2 0.00 0.25 0.57 -0.04 2.88 3.67 1fytD1 ASN 195 HB3 -0.01 -0.03 0.09 -0.04 2.79 2.81 1fytD1 ASN 195 HD21 -0.02 -0.08 -0.15 -0.04 7.03 6.74 1fytD1 ASN 195 HD22 -0.01 0.28 -0.04 -0.04 7.74 7.93 1fytD1 SER 196 H -0.02 0.05 0.11 -0.55 8.46 8.06 1fytD1 SER 196 HA -0.02 0.04 0.31 -0.75 4.49 4.06 1fytD1 SER 196 HB2 -0.01 -0.05 0.04 -0.04 3.95 3.89 1fytD1 SER 196 HB3 -0.02 0.12 0.05 -0.04 3.93 4.04 1fytD1 ILE 197 H -0.06 0.06 -0.23 -0.55 8.25 7.48 1fytD1 ILE 197 HA -0.06 0.09 0.67 -0.75 4.18 4.12 1fytD1 ILE 197 HB -0.30 -0.05 -0.02 -0.04 1.89 1.47 1fytD1 ILE 197 HG12 -0.07 -0.10 -0.12 -0.04 1.49 1.16 1fytD1 ILE 197 HG13 -0.03 0.08 -0.27 -0.04 1.21 0.95 1fytD1 ILE 197 HG23 -0.45 0.02 -0.24 -0.04 0.93 0.21 1fytD1 ILE 197 HD13 -0.01 0.02 -0.12 -0.04 0.88 0.72 1fytD1 ILE 198 H 0.06 0.00 0.10 -0.55 8.25 7.86 1fytD1 ILE 198 HA 0.03 0.12 0.33 -0.75 4.18 3.91 1fytD1 ILE 198 HB 0.08 -0.14 0.03 -0.04 1.89 1.82 1fytD1 ILE 198 HG12 0.11 -0.00 0.09 -0.04 1.49 1.65 1fytD1 ILE 198 HG13 0.08 0.08 0.12 -0.04 1.21 1.44 1fytD1 ILE 198 HG23 0.05 0.01 0.07 -0.04 0.93 1.01 1fytD1 ILE 198 HD13 0.22 0.01 0.14 -0.04 0.88 1.21 1fytD1 PRO 199 HA 0.04 0.17 0.52 -0.51 4.44 4.66 1fytD1 PRO 199 HB2 0.02 0.03 0.08 -0.04 2.28 2.37 1fytD1 PRO 199 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1fytD1 PRO 199 HG2 0.03 0.05 -0.04 -0.04 2.03 2.03 1fytD1 PRO 199 HG3 0.02 0.03 0.05 -0.04 2.03 2.08 1fytD1 PRO 199 HD2 0.03 0.03 0.20 -0.04 3.68 3.89 1fytD1 PRO 199 HD3 0.02 0.15 0.16 -0.04 3.65 3.93 1fytD1 GLU 200 H 0.05 -0.09 -0.44 -0.55 8.60 7.57 1fytD1 GLU 200 HA 0.05 0.16 0.49 -0.75 4.29 4.24 1fytD1 GLU 200 HB2 0.04 -0.05 0.02 -0.04 2.09 2.06 1fytD1 GLU 200 HB3 0.05 -0.05 -0.04 -0.04 1.99 1.91 1fytD1 GLU 200 HG2 0.04 0.05 -0.04 -0.04 2.34 2.35 1fytD1 GLU 200 HG3 0.03 0.00 0.01 -0.04 2.34 2.35 1fytD1 ASP 201 H 0.07 0.09 -0.30 -0.55 8.40 7.71 1fytD1 ASP 201 HA 0.02 0.20 0.21 -0.75 4.63 4.30 1fytD1 ASP 201 HB2 -0.10 -0.00 -0.44 -0.04 2.71 2.12 1fytD1 ASP 201 HB3 0.10 -0.18 -0.10 -0.04 2.70 2.48 1fytD1 THR 202 H -0.09 0.37 0.19 -0.55 8.28 8.20 1fytD1 THR 202 HA 0.10 0.14 0.54 -0.75 4.39 4.41 1fytD1 THR 202 HB -0.09 -0.04 0.00 -0.04 4.32 4.15 1fytD1 THR 202 HG23 0.07 -0.06 0.10 -0.04 1.22 1.29 1fytD1 PHE 203 H 0.15 0.14 0.08 -0.55 8.34 8.16 1fytD1 PHE 203 HA -0.05 0.30 0.64 -0.75 4.62 4.76 1fytD1 PHE 203 HB2 -0.01 -0.01 -0.00 -0.04 3.15 3.09 1fytD1 PHE 203 HB3 -0.01 -0.05 0.05 -0.04 3.06 3.01 1fytD1 PHE 203 HD2 -0.02 -0.07 -0.26 -0.04 7.28 6.89 1fytD1 PHE 203 HE2 -0.04 0.12 -0.09 -0.04 7.38 7.33 1fytD1 PHE 203 HZ -0.09 0.00 -0.08 -0.04 7.32 7.11