============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 14 0.840 65.821 163.996 15.184 -99.200 -91.000 PHE 17 1.000 66.382 161.009 10.283 -99.200 -91.000 TYR 31 0.840 82.268 152.834 12.460 -99.200 -91.000 HIS 33 0.900 76.585 156.077 18.041 -99.200 -91.000 PHE 41 1.000 69.289 151.217 28.598 -99.200 -91.000 PHE 47 1.000 66.541 158.211 15.150 -99.200 -91.000 HIS 58 0.900 67.793 158.307 1.110 -99.200 -91.000 PHE 63 1.000 72.963 153.525 7.948 -99.200 -91.000 HIS 66 0.900 74.244 153.476 22.289 -99.200 -91.000 TYR 75 0.840 62.864 146.319 18.844 -99.200 -91.000 PHE 79 1.000 67.667 148.329 14.998 -99.200 -91.000 HIS 90 0.900 73.390 151.072 26.914 -99.200 -91.000 HIS 96 0.900 69.138 135.263 29.851 -99.200 -91.000 HIS 98 0.900 78.318 134.622 25.958 -99.200 -91.000 PHE 143 1.000 69.353 164.662 28.297 -99.200 -91.000 PHE 148 1.000 84.839 163.301 28.162 -99.200 -91.000 TRP 162 1.040 90.498 143.775 31.818 -99.200 -91.000 TRP6 162 1.020 88.295 144.471 32.340 -99.200 -91.000 PHE 170 1.000 87.799 144.625 22.789 -99.200 -91.000 TYR 187 0.840 95.315 158.766 20.153 -99.200 -91.000 PHE 194 1.000 88.414 158.956 19.179 -99.200 -91.000 TYR 199 0.840 83.153 170.264 18.159 -99.200 -91.000 PHE 201 1.000 74.920 166.154 12.215 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fliJ1 SER 2 HA 0.01 -0.04 0.16 -0.75 4.49 3.87 2fliJ1 SER 2 HB2 -0.01 0.06 0.05 -0.04 3.95 4.01 2fliJ1 SER 2 HB3 0.01 -0.15 0.15 -0.04 3.93 3.90 2fliJ1 THR 3 H 0.02 0.05 0.08 -0.55 8.28 7.88 2fliJ1 THR 3 HA 0.04 0.05 0.53 -0.75 4.39 4.25 2fliJ1 THR 3 HB 0.02 -0.02 -0.02 -0.04 4.32 4.26 2fliJ1 THR 3 HG23 0.02 0.02 0.01 -0.04 1.22 1.23 2fliJ1 LEU 4 H 0.05 0.07 0.18 -0.55 8.37 8.12 2fliJ1 LEU 4 HA 0.13 0.37 0.82 -0.75 4.35 4.93 2fliJ1 LEU 4 HB2 0.05 -0.07 0.15 -0.04 1.64 1.72 2fliJ1 LEU 4 HB3 0.23 -0.05 -0.02 -0.04 1.64 1.75 2fliJ1 LEU 4 HG -0.07 -0.04 0.00 -0.04 1.64 1.50 2fliJ1 LEU 4 HD13 0.44 0.03 -0.04 -0.04 0.93 1.31 2fliJ1 LEU 4 HD23 0.06 -0.02 0.08 -0.04 0.89 0.97 2fliJ1 LYS 5 H 0.01 0.77 0.43 -0.55 8.42 9.08 2fliJ1 LYS 5 HA -0.02 0.19 1.02 -0.75 4.32 4.76 2fliJ1 LYS 5 HB2 -0.31 -0.07 0.09 -0.04 1.87 1.53 2fliJ1 LYS 5 HB3 -0.37 -0.09 0.01 -0.04 1.79 1.30 2fliJ1 LYS 5 HG2 -0.09 0.02 -0.14 -0.04 1.46 1.21 2fliJ1 LYS 5 HG3 -0.08 0.16 -0.35 -0.04 1.46 1.15 2fliJ1 LYS 5 HD2 -0.29 -0.04 -0.09 -0.04 1.69 1.23 2fliJ1 LYS 5 HD3 -0.48 -0.07 -0.10 -0.04 1.68 0.99 2fliJ1 LYS 5 HE2 0.04 -0.01 -0.08 -0.04 2.99 2.91 2fliJ1 LYS 5 HE3 -0.01 0.11 -0.08 -0.04 2.99 2.97 2fliJ1 ILE 6 H 0.00 0.17 0.25 -0.55 8.25 8.13 2fliJ1 ILE 6 HA 0.13 0.21 0.92 -0.75 4.18 4.68 2fliJ1 ILE 6 HB 0.05 -0.05 0.16 -0.04 1.89 2.01 2fliJ1 ILE 6 HG12 0.05 0.04 -0.18 -0.04 1.49 1.36 2fliJ1 ILE 6 HG13 0.02 0.01 -0.08 -0.04 1.21 1.12 2fliJ1 ILE 6 HG23 0.07 -0.01 -0.08 -0.04 0.93 0.87 2fliJ1 ILE 6 HD13 0.05 0.03 -0.18 -0.04 0.88 0.74 2fliJ1 ALA 7 H 0.10 0.71 0.14 -0.55 8.40 8.80 2fliJ1 ALA 7 HA 0.18 0.39 0.95 -0.75 4.34 5.11 2fliJ1 ALA 7 HB3 0.17 -0.03 -0.21 -0.04 1.41 1.30 2fliJ1 PRO 8 HA 0.21 0.17 0.59 -0.51 4.44 4.90 2fliJ1 PRO 8 HB2 0.28 0.02 0.07 -0.04 2.28 2.61 2fliJ1 PRO 8 HB3 0.19 0.01 0.07 -0.04 2.02 2.25 2fliJ1 PRO 8 HG2 0.09 0.10 0.06 -0.04 2.03 2.24 2fliJ1 PRO 8 HG3 0.07 -0.02 0.04 -0.04 2.03 2.07 2fliJ1 PRO 8 HD2 0.18 0.51 0.26 -0.04 3.68 4.58 2fliJ1 PRO 8 HD3 0.12 0.10 -0.28 -0.04 3.65 3.55 2fliJ1 SER 9 H 0.30 0.58 0.31 -0.55 8.46 9.10 2fliJ1 SER 9 HA 0.31 0.27 0.81 -0.75 4.49 5.12 2fliJ1 SER 9 HB2 0.21 0.03 -0.09 -0.04 3.95 4.05 2fliJ1 SER 9 HB3 0.22 -0.16 0.06 -0.04 3.93 4.01 2fliJ1 ILE 10 H 0.18 0.73 0.28 -0.55 8.25 8.90 2fliJ1 ILE 10 HA -0.08 0.09 0.30 -0.75 4.18 3.73 2fliJ1 ILE 10 HB 0.06 0.12 0.02 -0.04 1.89 2.05 2fliJ1 ILE 10 HG12 0.08 0.04 -0.09 -0.04 1.49 1.48 2fliJ1 ILE 10 HG13 0.28 -0.07 0.01 -0.04 1.21 1.39 2fliJ1 ILE 10 HG23 0.12 0.01 -0.10 -0.04 0.93 0.92 2fliJ1 ILE 10 HD13 0.11 0.02 -0.09 -0.04 0.88 0.88 2fliJ1 LEU 11 H 0.23 0.03 -0.41 -0.55 8.37 7.67 2fliJ1 LEU 11 HA 0.51 0.14 0.36 -0.75 4.35 4.60 2fliJ1 LEU 11 HB2 0.19 -0.05 0.05 -0.04 1.64 1.79 2fliJ1 LEU 11 HB3 0.19 -0.08 -0.06 -0.04 1.64 1.64 2fliJ1 LEU 11 HG 0.22 0.06 -0.01 -0.04 1.64 1.86 2fliJ1 LEU 11 HD13 0.02 0.03 0.03 -0.04 0.93 0.97 2fliJ1 LEU 11 HD23 0.12 -0.02 -0.11 -0.04 0.89 0.84 2fliJ1 ALA 12 H 0.02 0.34 -0.39 -0.55 8.40 7.83 2fliJ1 ALA 12 HA -0.03 0.18 0.66 -0.75 4.34 4.40 2fliJ1 ALA 12 HB3 0.11 -0.02 -0.07 -0.04 1.41 1.40 2fliJ1 ALA 13 H -0.27 0.43 -0.42 -0.55 8.40 7.60 2fliJ1 ALA 13 HA -0.63 0.18 0.66 -0.75 4.34 3.80 2fliJ1 ALA 13 HB3 -0.63 0.00 0.02 -0.04 1.41 0.76 2fliJ1 ASP 14 H -0.21 0.16 0.06 -0.55 8.40 7.87 2fliJ1 ASP 14 HA -0.33 0.13 0.60 -0.75 4.63 4.28 2fliJ1 ASP 14 HB2 -0.11 0.11 0.09 -0.04 2.71 2.75 2fliJ1 ASP 14 HB3 -0.12 0.03 0.18 -0.04 2.70 2.75 2fliJ1 TYR 15 H -0.60 0.34 0.14 -0.55 8.29 7.62 2fliJ1 TYR 15 HA -1.41 0.05 0.17 -0.75 4.56 2.62 2fliJ1 TYR 15 HB2 -0.16 -0.00 0.03 -0.04 3.06 2.89 2fliJ1 TYR 15 HB3 -0.20 0.01 0.05 -0.04 2.98 2.80 2fliJ1 TYR 15 HD2 -0.10 -0.05 -0.06 -0.04 7.15 6.90 2fliJ1 TYR 15 HE2 0.16 -0.01 0.04 -0.04 6.85 6.99 2fliJ1 ALA 16 H -0.18 0.05 -0.47 -0.55 8.40 7.25 2fliJ1 ALA 16 HA -0.08 0.13 0.50 -0.75 4.34 4.14 2fliJ1 ALA 16 HB3 -0.06 0.01 0.03 -0.04 1.41 1.35 2fliJ1 ASN 17 H -0.25 0.57 -0.32 -0.55 8.53 7.98 2fliJ1 ASN 17 HA -0.07 0.17 0.77 -0.75 4.76 4.87 2fliJ1 ASN 17 HB2 -0.08 0.02 0.11 -0.04 2.88 2.90 2fliJ1 ASN 17 HB3 -0.04 -0.13 0.17 -0.04 2.79 2.74 2fliJ1 ASN 17 HD21 -0.04 0.05 -0.11 -0.04 7.03 6.89 2fliJ1 ASN 17 HD22 -0.06 -0.05 -0.13 -0.04 7.74 7.46 2fliJ1 PHE 18 H -0.06 0.29 -0.10 -0.55 8.34 7.92 2fliJ1 PHE 18 HA -0.04 0.06 0.35 -0.75 4.62 4.24 2fliJ1 PHE 18 HB2 -0.09 0.02 0.08 -0.04 3.15 3.11 2fliJ1 PHE 18 HB3 -0.08 0.06 -0.08 -0.04 3.06 2.92 2fliJ1 PHE 18 HD2 -0.10 -0.01 -0.02 -0.04 7.28 7.10 2fliJ1 PHE 18 HE2 -0.16 0.01 -0.07 -0.04 7.38 7.12 2fliJ1 PHE 18 HZ -0.58 -0.01 -0.07 -0.04 7.32 6.62 2fliJ1 ALA 19 H -0.04 0.11 -0.12 -0.55 8.40 7.80 2fliJ1 ALA 19 HA -0.09 0.17 0.39 -0.75 4.34 4.06 2fliJ1 ALA 19 HB3 -0.46 0.03 0.07 -0.04 1.41 1.01 2fliJ1 SER 20 H -0.03 0.07 -0.19 -0.55 8.46 7.77 2fliJ1 SER 20 HA 0.03 0.10 0.44 -0.75 4.49 4.30 2fliJ1 SER 20 HB2 0.02 0.02 0.07 -0.04 3.95 4.01 2fliJ1 SER 20 HB3 -0.00 -0.00 0.10 -0.04 3.93 3.98 2fliJ1 GLU 21 H 0.05 0.49 -0.19 -0.55 8.60 8.40 2fliJ1 GLU 21 HA 0.14 0.02 0.49 -0.75 4.29 4.18 2fliJ1 GLU 21 HB2 0.10 0.13 0.15 -0.04 2.09 2.43 2fliJ1 GLU 21 HB3 0.15 -0.07 0.01 -0.04 1.99 2.04 2fliJ1 GLU 21 HG2 -0.02 0.18 0.10 -0.04 2.34 2.57 2fliJ1 GLU 21 HG3 -0.10 -0.11 0.01 -0.04 2.34 2.10 2fliJ1 LEU 22 H 0.13 0.62 -0.10 -0.55 8.37 8.48 2fliJ1 LEU 22 HA 0.18 -0.05 0.43 -0.75 4.35 4.16 2fliJ1 LEU 22 HB2 0.16 0.19 0.18 -0.04 1.64 2.13 2fliJ1 LEU 22 HB3 0.18 0.06 0.00 -0.04 1.64 1.84 2fliJ1 LEU 22 HG 0.16 -0.00 0.01 -0.04 1.64 1.76 2fliJ1 LEU 22 HD13 0.19 -0.02 -0.18 -0.04 0.93 0.88 2fliJ1 LEU 22 HD23 0.15 -0.03 -0.10 -0.04 0.89 0.87 2fliJ1 ALA 23 H 0.10 0.38 -0.20 -0.55 8.40 8.14 2fliJ1 ALA 23 HA 0.08 0.07 0.46 -0.75 4.34 4.20 2fliJ1 ALA 23 HB3 0.06 0.04 0.12 -0.04 1.41 1.59 2fliJ1 ARG 24 H 0.09 0.40 -0.23 -0.55 8.46 8.16 2fliJ1 ARG 24 HA 0.04 0.02 0.48 -0.75 4.34 4.12 2fliJ1 ARG 24 HB2 0.11 0.17 0.20 -0.04 1.90 2.34 2fliJ1 ARG 24 HB3 0.02 -0.13 0.04 -0.04 1.80 1.69 2fliJ1 ARG 24 HG2 0.03 -0.05 0.08 -0.04 1.67 1.68 2fliJ1 ARG 24 HG3 0.05 0.19 0.10 -0.04 1.67 1.98 2fliJ1 ARG 24 HD2 0.04 -0.02 0.02 -0.04 3.22 3.22 2fliJ1 ARG 24 HD3 0.10 -0.03 0.04 -0.04 3.22 3.29 2fliJ1 ILE 25 H 0.12 0.42 -0.21 -0.55 8.25 8.03 2fliJ1 ILE 25 HA 0.04 -0.07 0.41 -0.75 4.18 3.80 2fliJ1 ILE 25 HB 0.16 0.19 0.16 -0.04 1.89 2.35 2fliJ1 ILE 25 HG12 0.17 -0.11 -0.00 -0.04 1.49 1.51 2fliJ1 ILE 25 HG13 0.27 0.24 0.08 -0.04 1.21 1.75 2fliJ1 ILE 25 HG23 0.14 -0.01 -0.14 -0.04 0.93 0.88 2fliJ1 ILE 25 HD13 0.34 -0.02 -0.08 -0.04 0.88 1.07 2fliJ1 GLU 26 H 0.09 0.51 -0.12 -0.55 8.60 8.54 2fliJ1 GLU 26 HA 0.07 0.10 0.39 -0.75 4.29 4.10 2fliJ1 GLU 26 HB2 0.07 0.08 0.12 -0.04 2.09 2.32 2fliJ1 GLU 26 HB3 0.06 -0.03 0.06 -0.04 1.99 2.04 2fliJ1 GLU 26 HG2 0.10 -0.03 0.01 -0.04 2.34 2.38 2fliJ1 GLU 26 HG3 0.11 0.18 0.07 -0.04 2.34 2.66 2fliJ1 GLU 27 H 0.04 0.23 -0.56 -0.55 8.60 7.76 2fliJ1 GLU 27 HA 0.02 0.04 0.52 -0.75 4.29 4.12 2fliJ1 GLU 27 HB2 0.01 0.19 0.17 -0.04 2.09 2.42 2fliJ1 GLU 27 HB3 0.01 -0.15 0.06 -0.04 1.99 1.86 2fliJ1 GLU 27 HG2 0.02 -0.05 0.06 -0.04 2.34 2.33 2fliJ1 GLU 27 HG3 0.03 0.16 0.05 -0.04 2.34 2.55 2fliJ1 THR 28 H 0.02 0.39 -0.28 -0.55 8.28 7.87 2fliJ1 THR 28 HA 0.00 0.02 0.62 -0.75 4.39 4.28 2fliJ1 THR 28 HB -0.00 -0.13 0.18 -0.04 4.32 4.33 2fliJ1 THR 28 HG23 -0.03 0.01 -0.13 -0.04 1.22 1.03 2fliJ1 ASP 29 H 0.01 0.05 0.12 -0.55 8.40 8.02 2fliJ1 ASP 29 HA 0.03 0.31 0.73 -0.75 4.63 4.94 2fliJ1 ASP 29 HB2 0.02 0.03 0.17 -0.04 2.71 2.89 2fliJ1 ASP 29 HB3 0.01 0.01 0.07 -0.04 2.70 2.74 2fliJ1 ALA 30 H 0.04 0.08 -0.49 -0.55 8.40 7.49 2fliJ1 ALA 30 HA 0.05 -0.05 0.60 -0.75 4.34 4.19 2fliJ1 ALA 30 HB3 0.08 0.04 0.07 -0.04 1.41 1.55 2fliJ1 GLU 31 H 0.07 0.04 0.33 -0.55 8.60 8.49 2fliJ1 GLU 31 HA 0.14 0.29 0.96 -0.75 4.29 4.93 2fliJ1 GLU 31 HB2 0.23 -0.03 0.09 -0.04 2.09 2.34 2fliJ1 GLU 31 HB3 0.10 0.08 0.07 -0.04 1.99 2.20 2fliJ1 GLU 31 HG2 -0.11 -0.07 0.08 -0.04 2.34 2.20 2fliJ1 GLU 31 HG3 0.00 0.05 0.02 -0.04 2.34 2.37 2fliJ1 TYR 32 H 0.23 0.29 0.17 -0.55 8.29 8.43 2fliJ1 TYR 32 HA 0.13 0.24 1.06 -0.75 4.56 5.24 2fliJ1 TYR 32 HB2 0.12 -0.06 -0.08 -0.04 3.06 3.00 2fliJ1 TYR 32 HB3 0.14 -0.04 -0.17 -0.04 2.98 2.88 2fliJ1 TYR 32 HD2 0.10 -0.03 -0.51 -0.04 7.15 6.67 2fliJ1 TYR 32 HE2 0.05 0.02 -0.15 -0.04 6.85 6.74 2fliJ1 VAL 33 H 0.23 0.73 0.21 -0.55 8.24 8.86 2fliJ1 VAL 33 HA 0.20 0.20 0.79 -0.75 4.13 4.57 2fliJ1 VAL 33 HB 0.06 -0.01 -0.00 -0.04 2.12 2.12 2fliJ1 VAL 33 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.69 2fliJ1 VAL 33 HG23 0.24 0.01 -0.23 -0.04 0.95 0.93 2fliJ1 HIS 34 H 0.28 0.63 -0.02 -0.55 8.41 8.75 2fliJ1 HIS 34 HA 0.11 0.26 0.66 -0.75 4.63 4.90 2fliJ1 HIS 34 HB2 0.17 0.08 -0.14 -0.04 3.26 3.33 2fliJ1 HIS 34 HB3 0.15 -0.18 -0.04 -0.04 3.20 3.09 2fliJ1 HIS 34 HD2 0.16 -0.17 -0.23 -0.04 6.97 6.69 2fliJ1 HIS 34 HE1 0.04 0.01 -0.24 -0.04 7.75 7.51 2fliJ1 ILE 35 H -0.28 0.66 0.15 -0.55 8.25 8.23 2fliJ1 ILE 35 HA 0.05 0.04 0.92 -0.75 4.18 4.43 2fliJ1 ILE 35 HB -0.11 -0.02 -0.01 -0.04 1.89 1.71 2fliJ1 ILE 35 HG12 -0.27 -0.00 -0.34 -0.04 1.49 0.83 2fliJ1 ILE 35 HG13 -0.25 0.11 -0.54 -0.04 1.21 0.49 2fliJ1 ILE 35 HG23 0.05 0.00 -0.25 -0.04 0.93 0.68 2fliJ1 ILE 35 HD13 -0.87 0.01 -0.18 -0.04 0.88 -0.19 2fliJ1 ASP 36 H 0.13 0.09 0.05 -0.55 8.40 8.12 2fliJ1 ASP 36 HA -0.12 0.24 0.78 -0.75 4.63 4.77 2fliJ1 ASP 36 HB2 -0.00 -0.04 0.11 -0.04 2.71 2.73 2fliJ1 ASP 36 HB3 -0.10 0.04 -0.10 -0.04 2.70 2.49 2fliJ1 ILE 37 H -0.15 0.73 0.37 -0.55 8.25 8.65 2fliJ1 ILE 37 HA -0.20 0.19 0.83 -0.75 4.18 4.25 2fliJ1 ILE 37 HB -0.12 -0.12 0.14 -0.04 1.89 1.75 2fliJ1 ILE 37 HG12 -0.05 0.11 -0.09 -0.04 1.49 1.41 2fliJ1 ILE 37 HG13 -0.04 -0.03 -0.14 -0.04 1.21 0.96 2fliJ1 ILE 37 HG23 0.02 0.05 -0.09 -0.04 0.93 0.87 2fliJ1 ILE 37 HD13 0.25 0.00 -0.27 -0.04 0.88 0.82 2fliJ1 MET 38 H -0.23 0.12 0.26 -0.55 8.47 8.07 2fliJ1 MET 38 HA -0.05 0.38 0.99 -0.75 4.52 5.09 2fliJ1 MET 38 HB2 -0.13 -0.18 0.05 -0.04 2.15 1.85 2fliJ1 MET 38 HB3 -0.04 0.22 0.08 -0.04 2.03 2.25 2fliJ1 MET 38 HG2 -0.06 0.02 -0.11 -0.04 2.63 2.44 2fliJ1 MET 38 HG3 -0.16 -0.09 -0.48 -0.04 2.56 1.80 2fliJ1 MET 38 HE3 -0.03 -0.03 -0.20 -0.04 2.10 1.80 2fliJ1 ASP 39 H 0.03 0.25 0.31 -0.55 8.40 8.44 2fliJ1 ASP 39 HA -0.00 0.24 0.96 -0.75 4.63 5.07 2fliJ1 ASP 39 HB2 0.07 0.09 0.18 -0.04 2.71 3.01 2fliJ1 ASP 39 HB3 0.06 0.01 0.00 -0.04 2.70 2.73 2fliJ1 GLY 40 H 0.02 0.26 -0.09 -0.55 8.43 8.06 2fliJ1 GLY 40 HA2 0.01 0.13 -0.14 -0.51 4.01 3.51 2fliJ1 GLY 40 HA3 0.01 0.07 0.32 -0.51 4.01 3.91 2fliJ1 GLN 41 H 0.06 -0.27 -0.43 -0.55 8.47 7.28 2fliJ1 GLN 41 HA 0.03 0.27 0.84 -0.75 4.36 4.74 2fliJ1 GLN 41 HB2 0.09 -0.24 0.09 -0.04 2.15 2.05 2fliJ1 GLN 41 HB3 0.06 0.02 -0.03 -0.04 2.02 2.03 2fliJ1 GLN 41 HG2 0.05 0.12 -0.16 -0.04 2.40 2.37 2fliJ1 GLN 41 HG3 0.05 -0.03 -0.02 -0.04 2.39 2.35 2fliJ1 GLN 41 HE21 0.02 0.01 0.00 -0.04 6.97 6.96 2fliJ1 GLN 41 HE22 0.03 -0.06 -0.01 -0.04 7.69 7.62 2fliJ1 PHE 42 H 0.18 -0.09 0.09 -0.55 8.34 7.96 2fliJ1 PHE 42 HA -0.04 0.14 0.34 -0.75 4.62 4.31 2fliJ1 PHE 42 HB2 -0.03 -0.15 -0.29 -0.04 3.15 2.64 2fliJ1 PHE 42 HB3 -0.06 0.15 -0.35 -0.04 3.06 2.75 2fliJ1 PHE 42 HD2 -0.12 0.02 -0.19 -0.04 7.28 6.95 2fliJ1 PHE 42 HE2 -0.49 -0.01 -0.22 -0.04 7.38 6.62 2fliJ1 PHE 42 HZ -0.44 -0.10 -0.04 -0.04 7.32 6.70 2fliJ1 VAL 43 H 0.07 0.00 -0.12 -0.55 8.24 7.65 2fliJ1 VAL 43 HA -0.12 0.26 0.56 -0.75 4.13 4.08 2fliJ1 VAL 43 HB 0.00 0.02 0.03 -0.04 2.12 2.14 2fliJ1 VAL 43 HG13 -0.01 -0.00 -0.29 -0.04 0.97 0.62 2fliJ1 VAL 43 HG23 0.04 0.02 -0.00 -0.04 0.95 0.97 2fliJ1 PRO 44 HA 0.01 0.20 0.37 -0.51 4.44 4.51 2fliJ1 PRO 44 HB2 0.05 -0.01 0.02 -0.04 2.28 2.30 2fliJ1 PRO 44 HB3 0.02 0.05 0.06 -0.04 2.02 2.11 2fliJ1 PRO 44 HG2 0.06 0.04 0.05 -0.04 2.03 2.14 2fliJ1 PRO 44 HG3 0.00 0.08 0.01 -0.04 2.03 2.08 2fliJ1 PRO 44 HD2 0.05 0.07 0.17 -0.04 3.68 3.93 2fliJ1 PRO 44 HD3 -0.04 0.17 0.15 -0.04 3.65 3.90 2fliJ1 ASN 45 H 0.04 0.05 -0.16 -0.55 8.53 7.92 2fliJ1 ASN 45 HA 0.01 0.28 0.91 -0.75 4.76 5.20 2fliJ1 ASN 45 HB2 0.04 0.00 -0.03 -0.04 2.88 2.85 2fliJ1 ASN 45 HB3 0.01 0.07 0.01 -0.04 2.79 2.84 2fliJ1 ASN 45 HD21 0.01 -0.00 -0.04 -0.04 7.03 6.96 2fliJ1 ASN 45 HD22 0.10 0.07 -0.00 -0.04 7.74 7.86 2fliJ1 ILE 46 H -0.01 0.24 0.12 -0.55 8.25 8.04 2fliJ1 ILE 46 HA -0.05 0.17 0.62 -0.75 4.18 4.17 2fliJ1 ILE 46 HB -0.02 0.01 0.11 -0.04 1.89 1.94 2fliJ1 ILE 46 HG12 -0.00 0.01 -0.39 -0.04 1.49 1.06 2fliJ1 ILE 46 HG13 -0.00 -0.04 -0.29 -0.04 1.21 0.84 2fliJ1 ILE 46 HG23 -0.04 0.03 -0.18 -0.04 0.93 0.70 2fliJ1 ILE 46 HD13 0.00 0.01 -0.05 -0.04 0.88 0.80 2fliJ1 SER 47 H -0.20 0.22 0.19 -0.55 8.46 8.13 2fliJ1 SER 47 HA -0.29 0.18 0.81 -0.75 4.49 4.44 2fliJ1 SER 47 HB2 -1.37 0.06 0.16 -0.04 3.95 2.75 2fliJ1 SER 47 HB3 -0.41 -0.03 0.07 -0.04 3.93 3.52 2fliJ1 PHE 48 H -0.63 0.21 0.30 -0.55 8.34 7.66 2fliJ1 PHE 48 HA -0.08 0.11 0.53 -0.75 4.62 4.42 2fliJ1 PHE 48 HB2 -0.14 -0.03 0.01 -0.04 3.15 2.94 2fliJ1 PHE 48 HB3 -0.11 0.15 0.05 -0.04 3.06 3.11 2fliJ1 PHE 48 HD2 -0.21 0.07 -0.23 -0.04 7.28 6.87 2fliJ1 PHE 48 HE2 -0.21 -0.02 -0.16 -0.04 7.38 6.95 2fliJ1 PHE 48 HZ 0.01 -0.15 -0.14 -0.04 7.32 7.00 2fliJ1 GLY 49 H 0.04 0.12 0.10 -0.55 8.43 8.15 2fliJ1 GLY 49 HA2 -0.02 0.24 0.74 -0.51 4.01 4.45 2fliJ1 GLY 49 HA3 -0.10 0.03 0.35 -0.51 4.01 3.79 2fliJ1 ALA 50 H -0.37 0.20 0.12 -0.55 8.40 7.80 2fliJ1 ALA 50 HA -0.74 0.12 0.34 -0.75 4.34 3.31 2fliJ1 ALA 50 HB3 -0.77 0.06 -0.01 -0.04 1.41 0.64 2fliJ1 ASP 51 H -0.17 0.07 -0.14 -0.55 8.40 7.62 2fliJ1 ASP 51 HA -0.10 0.15 0.37 -0.75 4.63 4.30 2fliJ1 ASP 51 HB2 -0.07 -0.08 0.04 -0.04 2.71 2.56 2fliJ1 ASP 51 HB3 -0.05 0.08 -0.03 -0.04 2.70 2.66 2fliJ1 VAL 52 H -0.11 0.09 -0.42 -0.55 8.24 7.26 2fliJ1 VAL 52 HA -0.13 0.10 0.43 -0.75 4.13 3.77 2fliJ1 VAL 52 HB -0.13 0.16 0.02 -0.04 2.12 2.13 2fliJ1 VAL 52 HG13 -0.69 0.01 -0.18 -0.04 0.97 0.07 2fliJ1 VAL 52 HG23 -0.02 -0.02 0.02 -0.04 0.95 0.89 2fliJ1 VAL 53 H -0.16 0.33 -0.12 -0.55 8.24 7.75 2fliJ1 VAL 53 HA -0.19 -0.01 0.33 -0.75 4.13 3.50 2fliJ1 VAL 53 HB -0.13 0.09 0.11 -0.04 2.12 2.15 2fliJ1 VAL 53 HG13 0.14 0.04 -0.22 -0.04 0.97 0.88 2fliJ1 VAL 53 HG23 0.04 0.00 -0.13 -0.04 0.95 0.82 2fliJ1 ALA 54 H -0.10 0.59 -0.12 -0.55 8.40 8.22 2fliJ1 ALA 54 HA -0.01 0.38 0.53 -0.75 4.34 4.49 2fliJ1 ALA 54 HB3 -0.06 0.00 0.10 -0.04 1.41 1.41 2fliJ1 SER 55 H -0.05 0.30 -0.37 -0.55 8.46 7.79 2fliJ1 SER 55 HA 0.02 0.04 0.44 -0.75 4.49 4.24 2fliJ1 SER 55 HB2 -0.01 0.02 0.14 -0.04 3.95 4.05 2fliJ1 SER 55 HB3 -0.05 0.10 0.14 -0.04 3.93 4.09 2fliJ1 MET 56 H -0.01 0.35 -0.28 -0.55 8.47 7.99 2fliJ1 MET 56 HA 0.18 -0.03 0.44 -0.75 4.52 4.36 2fliJ1 MET 56 HB2 0.06 0.16 0.08 -0.04 2.15 2.41 2fliJ1 MET 56 HB3 0.10 -0.06 -0.10 -0.04 2.03 1.93 2fliJ1 MET 56 HG2 -0.36 -0.12 -0.09 -0.04 2.63 2.03 2fliJ1 MET 56 HG3 -0.39 0.30 -0.03 -0.04 2.56 2.40 2fliJ1 MET 56 HE3 -0.65 0.01 -0.44 -0.04 2.10 0.98 2fliJ1 ARG 57 H 0.19 0.53 -0.10 -0.55 8.46 8.53 2fliJ1 ARG 57 HA -0.28 -0.01 0.33 -0.75 4.34 3.62 2fliJ1 ARG 57 HB2 0.01 0.19 0.22 -0.04 1.90 2.28 2fliJ1 ARG 57 HB3 -0.05 0.03 0.13 -0.04 1.80 1.88 2fliJ1 ARG 57 HG2 -0.12 0.01 0.01 -0.04 1.67 1.53 2fliJ1 ARG 57 HG3 -0.18 -0.05 -0.16 -0.04 1.67 1.24 2fliJ1 ARG 57 HD2 -0.41 0.00 0.10 -0.04 3.22 2.87 2fliJ1 ARG 57 HD3 -0.28 0.01 0.10 -0.04 3.22 3.01 2fliJ1 LYS 58 H -0.07 0.19 -0.27 -0.55 8.42 7.72 2fliJ1 LYS 58 HA -0.14 0.10 0.46 -0.75 4.32 3.99 2fliJ1 LYS 58 HB2 -0.20 -0.04 0.11 -0.04 1.87 1.69 2fliJ1 LYS 58 HB3 -0.15 0.01 0.09 -0.04 1.79 1.71 2fliJ1 LYS 58 HG2 -0.53 0.10 -0.03 -0.04 1.46 0.97 2fliJ1 LYS 58 HG3 -0.94 -0.05 -0.24 -0.04 1.46 0.19 2fliJ1 LYS 58 HD2 -0.18 -0.07 -0.00 -0.04 1.69 1.40 2fliJ1 LYS 58 HD3 -0.16 -0.04 0.00 -0.04 1.68 1.44 2fliJ1 LYS 58 HE2 -0.07 0.02 0.04 -0.04 2.99 2.93 2fliJ1 LYS 58 HE3 -0.02 0.20 0.08 -0.04 2.99 3.22 2fliJ1 HIS 59 H 0.02 0.59 -0.28 -0.55 8.41 8.20 2fliJ1 HIS 59 HA 0.03 0.11 0.70 -0.75 4.63 4.71 2fliJ1 HIS 59 HB2 0.09 0.09 0.10 -0.04 3.26 3.51 2fliJ1 HIS 59 HB3 0.07 -0.07 0.22 -0.04 3.20 3.37 2fliJ1 HIS 59 HD2 0.04 0.01 -0.01 -0.04 6.97 6.96 2fliJ1 HIS 59 HE1 0.03 -0.00 0.02 -0.04 7.75 7.75 2fliJ1 SER 60 H 0.00 0.56 -0.36 -0.55 8.46 8.12 2fliJ1 SER 60 HA 0.09 0.05 0.55 -0.75 4.49 4.42 2fliJ1 SER 60 HB2 0.25 0.03 -0.20 -0.04 3.95 3.99 2fliJ1 SER 60 HB3 0.27 0.06 -0.14 -0.04 3.93 4.08 2fliJ1 LYS 61 H 0.04 0.12 0.08 -0.55 8.42 8.11 2fliJ1 LYS 61 HA -0.08 0.27 0.86 -0.75 4.32 4.61 2fliJ1 LYS 61 HB2 -0.02 -0.00 0.18 -0.04 1.87 1.99 2fliJ1 LYS 61 HB3 -0.02 0.03 -0.02 -0.04 1.79 1.73 2fliJ1 LYS 61 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 2fliJ1 LYS 61 HG3 0.03 -0.06 0.01 -0.04 1.46 1.40 2fliJ1 LYS 61 HD2 0.04 0.04 -0.47 -0.04 1.69 1.26 2fliJ1 LYS 61 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 2fliJ1 LYS 61 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 2fliJ1 LYS 61 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 2fliJ1 LEU 62 H 0.06 -0.02 -0.13 -0.55 8.37 7.73 2fliJ1 LEU 62 HA 0.08 0.21 0.70 -0.75 4.35 4.58 2fliJ1 LEU 62 HB2 0.22 -0.09 -0.17 -0.04 1.64 1.55 2fliJ1 LEU 62 HB3 0.19 0.09 -0.16 -0.04 1.64 1.73 2fliJ1 LEU 62 HG 0.11 -0.16 -0.09 -0.04 1.64 1.47 2fliJ1 LEU 62 HD13 0.15 -0.01 -0.29 -0.04 0.93 0.74 2fliJ1 LEU 62 HD23 0.10 0.04 -0.01 -0.04 0.89 0.98 2fliJ1 VAL 63 H 0.13 0.60 0.29 -0.55 8.24 8.71 2fliJ1 VAL 63 HA -0.04 0.13 0.51 -0.75 4.13 3.98 2fliJ1 VAL 63 HB -0.36 -0.05 0.14 -0.04 2.12 1.81 2fliJ1 VAL 63 HG13 -0.62 -0.03 -0.28 -0.04 0.97 0.00 2fliJ1 VAL 63 HG23 0.01 0.04 0.02 -0.04 0.95 0.98 2fliJ1 PHE 64 H 0.11 0.28 0.19 -0.55 8.34 8.37 2fliJ1 PHE 64 HA -0.01 0.16 0.66 -0.75 4.62 4.67 2fliJ1 PHE 64 HB2 -0.02 0.16 0.28 -0.04 3.15 3.53 2fliJ1 PHE 64 HB3 -0.00 -0.12 0.11 -0.04 3.06 3.01 2fliJ1 PHE 64 HD2 0.00 -0.05 -0.33 -0.04 7.28 6.86 2fliJ1 PHE 64 HE2 -0.00 0.01 -0.15 -0.04 7.38 7.20 2fliJ1 PHE 64 HZ -0.00 0.02 -0.44 -0.04 7.32 6.85 2fliJ1 ASP 65 H 0.03 0.53 0.16 -0.55 8.40 8.58 2fliJ1 ASP 65 HA -0.05 0.07 0.50 -0.75 4.63 4.39 2fliJ1 ASP 65 HB2 -0.04 0.05 -0.11 -0.04 2.71 2.56 2fliJ1 ASP 65 HB3 0.21 -0.00 -0.03 -0.04 2.70 2.83 2fliJ1 CYS 66 H -0.03 0.64 0.26 -0.55 8.50 8.82 2fliJ1 CYS 66 HA -0.12 0.08 0.73 -0.75 4.58 4.52 2fliJ1 CYS 66 HB2 -0.10 0.19 0.26 -0.04 2.97 3.29 2fliJ1 CYS 66 HB3 -0.22 -0.08 -0.02 -0.04 2.97 2.61 2fliJ1 HIS 67 H -0.12 0.67 0.31 -0.55 8.41 8.73 2fliJ1 HIS 67 HA -0.12 0.22 0.86 -0.75 4.63 4.83 2fliJ1 HIS 67 HB2 -0.11 0.04 -0.18 -0.04 3.26 2.97 2fliJ1 HIS 67 HB3 -0.18 -0.07 0.03 -0.04 3.20 2.94 2fliJ1 HIS 67 HD2 -0.05 0.18 -0.31 -0.04 6.97 6.74 2fliJ1 HIS 67 HE1 0.21 -0.02 -0.18 -0.04 7.75 7.72 2fliJ1 LEU 68 H 0.02 0.73 0.24 -0.55 8.37 8.81 2fliJ1 LEU 68 HA -0.15 0.15 0.98 -0.75 4.35 4.57 2fliJ1 LEU 68 HB2 -0.13 0.09 0.15 -0.04 1.64 1.70 2fliJ1 LEU 68 HB3 -0.11 -0.07 0.05 -0.04 1.64 1.47 2fliJ1 LEU 68 HG -0.32 -0.02 -0.09 -0.04 1.64 1.18 2fliJ1 LEU 68 HD13 -0.70 -0.02 -0.27 -0.04 0.93 -0.10 2fliJ1 LEU 68 HD23 -0.22 -0.00 -0.08 -0.04 0.89 0.55 2fliJ1 MET 69 H -0.17 0.72 0.27 -0.55 8.47 8.75 2fliJ1 MET 69 HA -0.39 0.09 0.72 -0.75 4.52 4.19 2fliJ1 MET 69 HB2 -0.08 0.10 0.19 -0.04 2.15 2.31 2fliJ1 MET 69 HB3 0.22 -0.06 0.09 -0.04 2.03 2.24 2fliJ1 MET 69 HG2 0.09 0.01 -0.08 -0.04 2.63 2.61 2fliJ1 MET 69 HG3 -0.39 0.00 -0.24 -0.04 2.56 1.89 2fliJ1 MET 69 HE3 -0.41 0.02 -0.16 -0.04 2.10 1.51 2fliJ1 VAL 70 H -0.26 0.50 -0.28 -0.55 8.24 7.65 2fliJ1 VAL 70 HA 0.07 -0.09 0.77 -0.75 4.13 4.14 2fliJ1 VAL 70 HB 0.14 0.07 0.00 -0.04 2.12 2.29 2fliJ1 VAL 70 HG13 -0.02 -0.03 -0.40 -0.04 0.97 0.48 2fliJ1 VAL 70 HG23 0.10 0.02 -0.30 -0.04 0.95 0.73 2fliJ1 VAL 71 H 0.10 0.05 0.13 -0.55 8.24 7.98 2fliJ1 VAL 71 HA 0.06 0.15 0.70 -0.75 4.13 4.29 2fliJ1 VAL 71 HB 0.07 0.07 0.08 -0.04 2.12 2.30 2fliJ1 VAL 71 HG13 0.17 -0.01 -0.05 -0.04 0.97 1.03 2fliJ1 VAL 71 HG23 0.07 -0.01 0.01 -0.04 0.95 0.98 2fliJ1 ASP 72 H 0.03 0.65 0.34 -0.55 8.40 8.87 2fliJ1 ASP 72 HA 0.01 -0.02 0.42 -0.75 4.63 4.28 2fliJ1 ASP 72 HB2 -0.02 0.14 -0.00 -0.04 2.71 2.79 2fliJ1 ASP 72 HB3 -0.02 -0.06 0.17 -0.04 2.70 2.75 2fliJ1 PRO 73 HA 0.12 0.09 0.28 -0.51 4.44 4.41 2fliJ1 PRO 73 HB2 -0.02 0.04 -0.06 -0.04 2.28 2.20 2fliJ1 PRO 73 HB3 -0.02 0.07 0.02 -0.04 2.02 2.04 2fliJ1 PRO 73 HG2 -0.01 0.00 -0.06 -0.04 2.03 1.92 2fliJ1 PRO 73 HG3 -0.05 0.04 0.01 -0.04 2.03 1.99 2fliJ1 PRO 73 HD2 -0.00 0.05 0.07 -0.04 3.68 3.75 2fliJ1 PRO 73 HD3 -0.04 0.29 -0.02 -0.04 3.65 3.84 2fliJ1 GLU 74 H -0.01 0.09 -0.37 -0.55 8.60 7.77 2fliJ1 GLU 74 HA 0.01 0.11 0.35 -0.75 4.29 4.00 2fliJ1 GLU 74 HB2 -0.01 0.07 0.01 -0.04 2.09 2.11 2fliJ1 GLU 74 HB3 0.00 0.01 0.07 -0.04 1.99 2.03 2fliJ1 GLU 74 HG2 -0.02 0.03 -0.05 -0.04 2.34 2.26 2fliJ1 GLU 74 HG3 -0.00 0.05 -0.04 -0.04 2.34 2.31 2fliJ1 ARG 75 H -0.11 0.37 -0.31 -0.55 8.46 7.86 2fliJ1 ARG 75 HA -0.09 0.10 0.44 -0.75 4.34 4.04 2fliJ1 ARG 75 HB2 -0.25 -0.01 0.12 -0.04 1.90 1.72 2fliJ1 ARG 75 HB3 -0.16 -0.01 0.09 -0.04 1.80 1.67 2fliJ1 ARG 75 HG2 -0.45 0.07 0.04 -0.04 1.67 1.29 2fliJ1 ARG 75 HG3 -1.14 -0.07 -0.16 -0.04 1.67 0.26 2fliJ1 ARG 75 HD2 -0.25 -0.06 0.01 -0.04 3.22 2.88 2fliJ1 ARG 75 HD3 -0.16 -0.06 0.09 -0.04 3.22 3.05 2fliJ1 TYR 76 H 0.05 0.53 -0.41 -0.55 8.29 7.91 2fliJ1 TYR 76 HA 0.11 0.16 0.92 -0.75 4.56 5.00 2fliJ1 TYR 76 HB2 0.15 0.15 0.03 -0.04 3.06 3.35 2fliJ1 TYR 76 HB3 0.52 -0.10 0.09 -0.04 2.98 3.46 2fliJ1 TYR 76 HD2 0.07 0.01 -0.04 -0.04 7.15 7.15 2fliJ1 TYR 76 HE2 0.04 0.01 -0.06 -0.04 6.85 6.80 2fliJ1 VAL 77 H 0.11 0.37 -0.18 -0.55 8.24 7.99 2fliJ1 VAL 77 HA 0.13 0.05 0.31 -0.75 4.13 3.87 2fliJ1 VAL 77 HB 0.05 0.03 0.10 -0.04 2.12 2.25 2fliJ1 VAL 77 HG13 0.04 0.04 -0.25 -0.04 0.97 0.75 2fliJ1 VAL 77 HG23 0.03 -0.01 0.01 -0.04 0.95 0.93 2fliJ1 GLU 78 H 0.08 0.15 -0.16 -0.55 8.60 8.13 2fliJ1 GLU 78 HA 0.05 0.17 0.43 -0.75 4.29 4.19 2fliJ1 GLU 78 HB2 0.03 0.04 0.08 -0.04 2.09 2.20 2fliJ1 GLU 78 HB3 0.05 -0.03 0.05 -0.04 1.99 2.01 2fliJ1 GLU 78 HG2 0.02 0.01 -0.02 -0.04 2.34 2.30 2fliJ1 GLU 78 HG3 0.02 -0.02 -0.17 -0.04 2.34 2.13 2fliJ1 ALA 79 H 0.12 0.09 -0.28 -0.55 8.40 7.79 2fliJ1 ALA 79 HA -0.01 0.07 0.35 -0.75 4.34 4.01 2fliJ1 ALA 79 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 2fliJ1 PHE 80 H 0.29 0.60 -0.16 -0.55 8.34 8.52 2fliJ1 PHE 80 HA 0.01 -0.02 0.50 -0.75 4.62 4.36 2fliJ1 PHE 80 HB2 0.03 0.15 0.07 -0.04 3.15 3.36 2fliJ1 PHE 80 HB3 0.02 0.02 -0.05 -0.04 3.06 3.00 2fliJ1 PHE 80 HD2 0.03 0.19 -0.01 -0.04 7.28 7.46 2fliJ1 PHE 80 HE2 -0.17 -0.01 -0.09 -0.04 7.38 7.06 2fliJ1 PHE 80 HZ -0.15 -0.05 -0.11 -0.04 7.32 6.97 2fliJ1 ALA 81 H 0.13 0.44 -0.17 -0.55 8.40 8.25 2fliJ1 ALA 81 HA 0.07 0.13 0.44 -0.75 4.34 4.22 2fliJ1 ALA 81 HB3 0.04 0.04 0.13 -0.04 1.41 1.59 2fliJ1 GLN 82 H 0.02 0.50 -0.11 -0.55 8.47 8.34 2fliJ1 GLN 82 HA -0.00 0.09 0.42 -0.75 4.36 4.11 2fliJ1 GLN 82 HB2 -0.02 0.02 0.12 -0.04 2.15 2.22 2fliJ1 GLN 82 HB3 -0.02 -0.05 0.02 -0.04 2.02 1.93 2fliJ1 GLN 82 HG2 0.00 0.01 0.02 -0.04 2.40 2.38 2fliJ1 GLN 82 HG3 0.01 0.25 0.06 -0.04 2.39 2.67 2fliJ1 GLN 82 HE21 -0.00 -0.05 -0.02 -0.04 6.97 6.86 2fliJ1 GLN 82 HE22 -0.00 0.04 -0.01 -0.04 7.69 7.67 2fliJ1 ALA 83 H -0.04 0.39 -0.18 -0.55 8.40 8.01 2fliJ1 ALA 83 HA -0.04 0.03 0.46 -0.75 4.34 4.02 2fliJ1 ALA 83 HB3 -0.13 -0.06 0.05 -0.04 1.41 1.22 2fliJ1 GLY 84 H 0.02 0.32 -0.63 -0.55 8.43 7.60 2fliJ1 GLY 84 HA2 -0.02 0.10 0.23 -0.51 4.01 3.81 2fliJ1 GLY 84 HA3 -0.04 0.12 0.76 -0.51 4.01 4.34 2fliJ1 ALA 85 H 0.14 0.48 0.07 -0.55 8.40 8.54 2fliJ1 ALA 85 HA 0.25 -0.03 0.49 -0.75 4.34 4.29 2fliJ1 ALA 85 HB3 0.22 -0.02 -0.03 -0.04 1.41 1.55 2fliJ1 ASP 86 H 0.10 0.27 0.38 -0.55 8.40 8.61 2fliJ1 ASP 86 HA -0.00 0.25 0.82 -0.75 4.63 4.94 2fliJ1 ASP 86 HB2 -0.05 -0.13 0.09 -0.04 2.71 2.58 2fliJ1 ASP 86 HB3 -0.06 -0.00 0.04 -0.04 2.70 2.63 2fliJ1 ILE 87 H -0.00 0.41 0.30 -0.55 8.25 8.41 2fliJ1 ILE 87 HA -0.02 0.30 0.90 -0.75 4.18 4.60 2fliJ1 ILE 87 HB -0.05 -0.16 -0.02 -0.04 1.89 1.62 2fliJ1 ILE 87 HG12 -0.05 0.13 -0.25 -0.04 1.49 1.28 2fliJ1 ILE 87 HG13 -0.15 -0.10 -0.44 -0.04 1.21 0.49 2fliJ1 ILE 87 HG23 -0.01 -0.01 -0.33 -0.04 0.93 0.54 2fliJ1 ILE 87 HD13 -0.15 -0.01 -0.21 -0.04 0.88 0.47 2fliJ1 MET 88 H -0.04 0.65 0.15 -0.55 8.47 8.69 2fliJ1 MET 88 HA -0.12 0.18 0.91 -0.75 4.52 4.74 2fliJ1 MET 88 HB2 -0.04 0.06 -0.15 -0.04 2.15 1.98 2fliJ1 MET 88 HB3 -0.06 -0.01 0.11 -0.04 2.03 2.03 2fliJ1 MET 88 HG2 -0.15 -0.06 -0.20 -0.04 2.63 2.18 2fliJ1 MET 88 HG3 -0.30 -0.02 -0.04 -0.04 2.56 2.16 2fliJ1 MET 88 HE3 -0.07 -0.04 -0.21 -0.04 2.10 1.73 2fliJ1 THR 89 H -0.10 0.78 0.26 -0.55 8.28 8.68 2fliJ1 THR 89 HA -0.10 0.36 0.94 -0.75 4.39 4.83 2fliJ1 THR 89 HB -0.12 -0.03 -0.01 -0.04 4.32 4.11 2fliJ1 THR 89 HG23 -0.26 -0.03 -0.53 -0.04 1.22 0.36 2fliJ1 ILE 90 H -0.12 0.70 0.30 -0.55 8.25 8.58 2fliJ1 ILE 90 HA -0.08 0.17 1.05 -0.75 4.18 4.57 2fliJ1 ILE 90 HB -0.07 -0.02 0.03 -0.04 1.89 1.79 2fliJ1 ILE 90 HG12 -0.08 0.17 0.08 -0.04 1.49 1.62 2fliJ1 ILE 90 HG13 -0.07 -0.03 0.00 -0.04 1.21 1.06 2fliJ1 ILE 90 HG23 -0.08 -0.01 -0.23 -0.04 0.93 0.58 2fliJ1 ILE 90 HD13 -0.04 -0.01 -0.16 -0.04 0.88 0.63 2fliJ1 HIS 91 H -0.05 0.23 0.23 -0.55 8.41 8.28 2fliJ1 HIS 91 HA -0.02 0.32 0.74 -0.75 4.63 4.91 2fliJ1 HIS 91 HB2 -0.51 0.06 0.21 -0.04 3.26 2.98 2fliJ1 HIS 91 HB3 0.04 -0.18 0.05 -0.04 3.20 3.06 2fliJ1 HIS 91 HD2 -0.21 0.25 -0.07 -0.04 6.97 6.90 2fliJ1 HIS 91 HE1 0.25 0.02 -0.21 -0.04 7.75 7.77 2fliJ1 THR 92 H 0.06 0.53 0.40 -0.55 8.28 8.72 2fliJ1 THR 92 HA 0.03 0.06 0.47 -0.75 4.39 4.20 2fliJ1 THR 92 HB 0.03 0.04 0.13 -0.04 4.32 4.48 2fliJ1 THR 92 HG23 0.01 0.06 0.01 -0.04 1.22 1.26 2fliJ1 GLU 93 H 0.22 0.01 -0.19 -0.55 8.60 8.09 2fliJ1 GLU 93 HA 0.11 0.20 0.58 -0.75 4.29 4.43 2fliJ1 GLU 93 HB2 0.40 -0.01 0.01 -0.04 2.09 2.44 2fliJ1 GLU 93 HB3 0.15 0.07 0.12 -0.04 1.99 2.29 2fliJ1 GLU 93 HG2 0.09 0.05 0.04 -0.04 2.34 2.49 2fliJ1 GLU 93 HG3 0.11 0.05 -0.01 -0.04 2.34 2.46 2fliJ1 SER 94 H 0.09 0.39 -0.40 -0.55 8.46 7.99 2fliJ1 SER 94 HA 0.18 0.19 0.79 -0.75 4.49 4.90 2fliJ1 SER 94 HB2 -0.13 0.05 0.33 -0.04 3.95 4.16 2fliJ1 SER 94 HB3 -0.55 -0.08 0.09 -0.04 3.93 3.35 2fliJ1 THR 95 H 0.04 0.43 -0.14 -0.55 8.28 8.06 2fliJ1 THR 95 HA 0.03 0.12 0.67 -0.75 4.39 4.45 2fliJ1 THR 95 HB 0.02 0.04 -0.07 -0.04 4.32 4.27 2fliJ1 THR 95 HG23 0.02 0.03 -0.18 -0.04 1.22 1.05 2fliJ1 ARG 96 H -0.03 0.17 0.15 -0.55 8.46 8.20 2fliJ1 ARG 96 HA -0.11 0.22 0.63 -0.75 4.34 4.33 2fliJ1 ARG 96 HB2 -0.43 -0.00 0.04 -0.04 1.90 1.46 2fliJ1 ARG 96 HB3 -0.25 0.06 0.16 -0.04 1.80 1.72 2fliJ1 ARG 96 HG2 -0.06 0.07 0.01 -0.04 1.67 1.65 2fliJ1 ARG 96 HG3 -0.04 -0.08 0.05 -0.04 1.67 1.56 2fliJ1 ARG 96 HD2 -0.03 -0.01 0.03 -0.04 3.22 3.16 2fliJ1 ARG 96 HD3 -0.06 0.04 0.03 -0.04 3.22 3.18 2fliJ1 HIS 97 H 0.01 -0.01 -0.27 -0.55 8.41 7.60 2fliJ1 HIS 97 HA 0.02 0.28 0.91 -0.75 4.63 5.09 2fliJ1 HIS 97 HB2 0.01 -0.02 0.12 -0.04 3.26 3.33 2fliJ1 HIS 97 HB3 0.02 -0.06 0.17 -0.04 3.20 3.29 2fliJ1 HIS 97 HD2 0.00 -0.04 -0.02 -0.04 6.97 6.86 2fliJ1 HIS 97 HE1 -0.00 0.05 -0.02 -0.04 7.75 7.74 2fliJ1 ILE 98 H 0.03 0.36 -0.21 -0.55 8.25 7.87 2fliJ1 ILE 98 HA 0.03 0.01 0.27 -0.75 4.18 3.73 2fliJ1 ILE 98 HB 0.02 0.13 0.13 -0.04 1.89 2.12 2fliJ1 ILE 98 HG12 -0.01 0.05 -0.04 -0.04 1.49 1.45 2fliJ1 ILE 98 HG13 -0.02 0.01 -0.20 -0.04 1.21 0.96 2fliJ1 ILE 98 HG23 0.03 0.04 0.00 -0.04 0.93 0.96 2fliJ1 ILE 98 HD13 -0.02 0.01 -0.15 -0.04 0.88 0.68 2fliJ1 HIS 99 H 0.14 0.12 -0.22 -0.55 8.41 7.90 2fliJ1 HIS 99 HA -0.01 0.14 0.39 -0.75 4.63 4.40 2fliJ1 HIS 99 HB2 -0.01 0.05 0.06 -0.04 3.26 3.33 2fliJ1 HIS 99 HB3 0.02 -0.06 0.07 -0.04 3.20 3.19 2fliJ1 HIS 99 HD2 -0.03 0.19 0.04 -0.04 6.97 7.13 2fliJ1 HIS 99 HE1 -0.01 0.02 -0.05 -0.04 7.75 7.67 2fliJ1 GLY 100 H 0.17 0.11 -0.10 -0.55 8.43 8.06 2fliJ1 GLY 100 HA2 0.10 0.10 0.40 -0.51 4.01 4.10 2fliJ1 GLY 100 HA3 0.07 0.05 0.30 -0.51 4.01 3.92 2fliJ1 ALA 101 H 0.05 0.46 -0.27 -0.55 8.40 8.09 2fliJ1 ALA 101 HA 0.00 -0.02 0.37 -0.75 4.34 3.94 2fliJ1 ALA 101 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 2fliJ1 LEU 102 H -0.05 0.52 -0.18 -0.55 8.37 8.10 2fliJ1 LEU 102 HA -0.07 0.00 0.44 -0.75 4.35 3.98 2fliJ1 LEU 102 HB2 -0.19 0.14 0.15 -0.04 1.64 1.70 2fliJ1 LEU 102 HB3 -0.13 0.03 -0.03 -0.04 1.64 1.47 2fliJ1 LEU 102 HG -0.07 0.09 0.05 -0.04 1.64 1.67 2fliJ1 LEU 102 HD13 -0.11 -0.02 -0.10 -0.04 0.93 0.66 2fliJ1 LEU 102 HD23 -0.08 -0.02 -0.10 -0.04 0.89 0.65 2fliJ1 GLN 103 H -0.08 0.36 -0.20 -0.55 8.47 8.00 2fliJ1 GLN 103 HA -0.06 0.09 0.49 -0.75 4.36 4.12 2fliJ1 GLN 103 HB2 -0.00 0.08 0.20 -0.04 2.15 2.39 2fliJ1 GLN 103 HB3 -0.01 -0.03 0.04 -0.04 2.02 1.98 2fliJ1 GLN 103 HG2 -0.08 0.02 0.03 -0.04 2.40 2.33 2fliJ1 GLN 103 HG3 -0.16 0.18 0.03 -0.04 2.39 2.40 2fliJ1 GLN 103 HE21 0.14 -0.02 -0.02 -0.04 6.97 7.03 2fliJ1 GLN 103 HE22 0.11 0.04 -0.02 -0.04 7.69 7.79 2fliJ1 LYS 104 H -0.02 0.54 -0.12 -0.55 8.42 8.26 2fliJ1 LYS 104 HA -0.01 0.02 0.36 -0.75 4.32 3.95 2fliJ1 LYS 104 HB2 -0.01 0.12 0.14 -0.04 1.87 2.08 2fliJ1 LYS 104 HB3 0.00 -0.05 0.02 -0.04 1.79 1.71 2fliJ1 LYS 104 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.40 2fliJ1 LYS 104 HG3 -0.00 0.38 0.07 -0.04 1.46 1.87 2fliJ1 LYS 104 HD2 -0.00 -0.09 -0.00 -0.04 1.69 1.56 2fliJ1 LYS 104 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 2fliJ1 LYS 104 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.92 2fliJ1 LYS 104 HE3 -0.02 -0.06 -0.14 -0.04 2.99 2.73 2fliJ1 ILE 105 H -0.02 0.37 -0.26 -0.55 8.25 7.78 2fliJ1 ILE 105 HA 0.00 -0.02 0.35 -0.75 4.18 3.76 2fliJ1 ILE 105 HB -0.04 0.14 0.14 -0.04 1.89 2.09 2fliJ1 ILE 105 HG12 -0.02 -0.08 -0.03 -0.04 1.49 1.32 2fliJ1 ILE 105 HG13 -0.02 0.13 0.05 -0.04 1.21 1.33 2fliJ1 ILE 105 HG23 -0.02 0.03 -0.28 -0.04 0.93 0.61 2fliJ1 ILE 105 HD13 -0.05 -0.01 -0.04 -0.04 0.88 0.74 2fliJ1 LYS 106 H -0.03 0.40 -0.12 -0.55 8.42 8.12 2fliJ1 LYS 106 HA -0.01 0.29 0.47 -0.75 4.32 4.32 2fliJ1 LYS 106 HB2 -0.02 0.06 0.24 -0.04 1.87 2.10 2fliJ1 LYS 106 HB3 -0.01 -0.04 0.05 -0.04 1.79 1.75 2fliJ1 LYS 106 HG2 -0.03 -0.10 0.15 -0.04 1.46 1.44 2fliJ1 LYS 106 HG3 -0.05 0.02 0.12 -0.04 1.46 1.52 2fliJ1 LYS 106 HD2 -0.02 0.10 0.13 -0.04 1.69 1.87 2fliJ1 LYS 106 HD3 -0.01 -0.02 0.06 -0.04 1.68 1.66 2fliJ1 LYS 106 HE2 -0.01 0.03 0.08 -0.04 2.99 3.05 2fliJ1 LYS 106 HE3 -0.01 -0.04 0.18 -0.04 2.99 3.08 2fliJ1 ALA 107 H -0.01 0.69 -0.03 -0.55 8.40 8.51 2fliJ1 ALA 107 HA -0.00 -0.00 0.36 -0.75 4.34 3.95 2fliJ1 ALA 107 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 2fliJ1 ALA 108 H 0.00 0.31 -0.73 -0.55 8.40 7.43 2fliJ1 ALA 108 HA 0.01 0.03 0.56 -0.75 4.34 4.18 2fliJ1 ALA 108 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 2fliJ1 GLY 109 H 0.00 0.70 -0.31 -0.55 8.43 8.27 2fliJ1 GLY 109 HA2 0.00 -0.02 0.31 -0.51 4.01 3.79 2fliJ1 GLY 109 HA3 0.00 0.06 0.60 -0.51 4.01 4.16 2fliJ1 MET 110 H 0.01 0.30 -0.11 -0.55 8.47 8.12 2fliJ1 MET 110 HA 0.00 0.23 0.87 -0.75 4.52 4.86 2fliJ1 MET 110 HB2 0.01 -0.06 -0.15 -0.04 2.15 1.91 2fliJ1 MET 110 HB3 0.01 -0.05 -0.22 -0.04 2.03 1.72 2fliJ1 MET 110 HG2 0.03 0.28 -0.16 -0.04 2.63 2.73 2fliJ1 MET 110 HG3 0.03 0.03 -0.27 -0.04 2.56 2.31 2fliJ1 MET 110 HE3 0.06 0.01 -0.04 -0.04 2.10 2.09 2fliJ1 LYS 111 H -0.01 0.61 0.30 -0.55 8.42 8.77 2fliJ1 LYS 111 HA -0.00 0.09 0.55 -0.75 4.32 4.20 2fliJ1 LYS 111 HB2 -0.01 -0.06 0.16 -0.04 1.87 1.92 2fliJ1 LYS 111 HB3 0.01 -0.07 -0.01 -0.04 1.79 1.68 2fliJ1 LYS 111 HG2 -0.00 0.11 0.08 -0.04 1.46 1.60 2fliJ1 LYS 111 HG3 0.00 -0.05 -0.02 -0.04 1.46 1.35 2fliJ1 LYS 111 HD2 0.03 -0.04 0.03 -0.04 1.69 1.66 2fliJ1 LYS 111 HD3 0.01 0.05 -0.01 -0.04 1.68 1.69 2fliJ1 LYS 111 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 2fliJ1 LYS 111 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 2fliJ1 ALA 112 H -0.02 0.18 0.23 -0.55 8.40 8.24 2fliJ1 ALA 112 HA -0.04 0.21 0.97 -0.75 4.34 4.73 2fliJ1 ALA 112 HB3 -0.05 0.03 0.15 -0.04 1.41 1.50 2fliJ1 GLY 113 H -0.06 0.76 0.41 -0.55 8.43 8.98 2fliJ1 GLY 113 HA2 -0.07 0.31 1.11 -0.51 4.01 4.85 2fliJ1 GLY 113 HA3 -0.06 -0.07 0.19 -0.51 4.01 3.55 2fliJ1 VAL 114 H -0.12 0.64 0.40 -0.55 8.24 8.61 2fliJ1 VAL 114 HA -0.13 0.26 1.08 -0.75 4.13 4.59 2fliJ1 VAL 114 HB -0.11 0.02 -0.05 -0.04 2.12 1.94 2fliJ1 VAL 114 HG13 -0.14 0.03 0.02 -0.04 0.97 0.84 2fliJ1 VAL 114 HG23 -0.07 0.00 0.00 -0.04 0.95 0.85 2fliJ1 VAL 115 H -0.19 0.51 0.29 -0.55 8.24 8.31 2fliJ1 VAL 115 HA -0.13 0.38 0.95 -0.75 4.13 4.57 2fliJ1 VAL 115 HB -0.35 -0.03 -0.27 -0.04 2.12 1.43 2fliJ1 VAL 115 HG13 -0.87 -0.02 -0.41 -0.04 0.97 -0.38 2fliJ1 VAL 115 HG23 -0.17 0.06 -0.17 -0.04 0.95 0.62 2fliJ1 ILE 116 H -0.02 0.47 0.30 -0.55 8.25 8.45 2fliJ1 ILE 116 HA 0.14 -0.01 1.00 -0.75 4.18 4.56 2fliJ1 ILE 116 HB 0.07 0.05 0.03 -0.04 1.89 1.99 2fliJ1 ILE 116 HG12 0.01 -0.02 0.05 -0.04 1.49 1.49 2fliJ1 ILE 116 HG13 0.03 0.04 -0.05 -0.04 1.21 1.19 2fliJ1 ILE 116 HG23 0.04 -0.02 -0.21 -0.04 0.93 0.70 2fliJ1 ILE 116 HD13 0.04 0.07 -0.18 -0.04 0.88 0.76 2fliJ1 ASN 117 H 0.19 0.04 0.16 -0.55 8.53 8.38 2fliJ1 ASN 117 HA 0.14 0.14 0.53 -0.75 4.76 4.82 2fliJ1 ASN 117 HB2 0.06 -0.04 0.10 -0.04 2.88 2.96 2fliJ1 ASN 117 HB3 0.02 0.04 0.15 -0.04 2.79 2.96 2fliJ1 ASN 117 HD21 -0.09 0.04 0.02 -0.04 7.03 6.96 2fliJ1 ASN 117 HD22 -0.02 0.03 0.04 -0.04 7.74 7.75 2fliJ1 PRO 118 HA -0.02 0.18 0.37 -0.51 4.44 4.46 2fliJ1 PRO 118 HB2 -0.03 -0.02 -0.03 -0.04 2.28 2.16 2fliJ1 PRO 118 HB3 -0.05 0.04 -0.05 -0.04 2.02 1.92 2fliJ1 PRO 118 HG2 -0.04 -0.07 -0.45 -0.04 2.03 1.43 2fliJ1 PRO 118 HG3 -0.03 0.12 -0.27 -0.04 2.03 1.82 2fliJ1 PRO 118 HD2 -0.01 0.04 0.18 -0.04 3.68 3.85 2fliJ1 PRO 118 HD3 0.04 0.14 0.25 -0.04 3.65 4.03 2fliJ1 GLY 119 H -0.01 0.03 -0.24 -0.55 8.43 7.66 2fliJ1 GLY 119 HA2 -0.01 0.11 0.42 -0.51 4.01 4.02 2fliJ1 GLY 119 HA3 -0.01 -0.02 0.24 -0.51 4.01 3.71 2fliJ1 THR 120 H 0.03 0.34 -0.47 -0.55 8.28 7.63 2fliJ1 THR 120 HA 0.03 0.13 0.65 -0.75 4.39 4.44 2fliJ1 THR 120 HB 0.06 0.06 0.10 -0.04 4.32 4.50 2fliJ1 THR 120 HG23 0.06 0.03 -0.07 -0.04 1.22 1.19 2fliJ1 PRO 121 HA 0.03 0.12 0.47 -0.51 4.44 4.55 2fliJ1 PRO 121 HB2 0.06 -0.12 0.06 -0.04 2.28 2.24 2fliJ1 PRO 121 HB3 0.03 0.12 0.12 -0.04 2.02 2.25 2fliJ1 PRO 121 HG2 0.05 -0.10 0.09 -0.04 2.03 2.02 2fliJ1 PRO 121 HG3 0.03 0.09 0.09 -0.04 2.03 2.21 2fliJ1 PRO 121 HD2 0.03 0.03 0.25 -0.04 3.68 3.95 2fliJ1 PRO 121 HD3 0.02 0.28 0.26 -0.04 3.65 4.17 2fliJ1 ALA 122 H 0.05 0.19 0.17 -0.55 8.40 8.27 2fliJ1 ALA 122 HA 0.11 0.13 0.37 -0.75 4.34 4.19 2fliJ1 ALA 122 HB3 -0.04 0.03 0.11 -0.04 1.41 1.46 2fliJ1 THR 123 H 0.18 0.07 -0.32 -0.55 8.28 7.67 2fliJ1 THR 123 HA 0.27 0.07 0.37 -0.75 4.39 4.35 2fliJ1 THR 123 HB 0.06 0.05 0.01 -0.04 4.32 4.40 2fliJ1 THR 123 HG23 0.17 0.01 0.03 -0.04 1.22 1.39 2fliJ1 ALA 124 H 0.09 0.42 -0.39 -0.55 8.40 7.98 2fliJ1 ALA 124 HA 0.03 0.04 0.35 -0.75 4.34 4.00 2fliJ1 ALA 124 HB3 0.05 0.00 0.03 -0.04 1.41 1.46 2fliJ1 LEU 125 H 0.14 0.47 -0.55 -0.55 8.37 7.89 2fliJ1 LEU 125 HA 0.01 0.08 0.62 -0.75 4.35 4.31 2fliJ1 LEU 125 HB2 0.29 0.34 0.13 -0.04 1.64 2.36 2fliJ1 LEU 125 HB3 0.18 -0.02 -0.11 -0.04 1.64 1.65 2fliJ1 LEU 125 HG 0.01 -0.01 -0.08 -0.04 1.64 1.52 2fliJ1 LEU 125 HD13 0.02 -0.02 -0.25 -0.04 0.93 0.64 2fliJ1 LEU 125 HD23 0.09 0.00 -0.07 -0.04 0.89 0.87 2fliJ1 GLU 126 H -0.09 0.24 -0.03 -0.55 8.60 8.17 2fliJ1 GLU 126 HA -0.46 0.02 0.36 -0.75 4.29 3.46 2fliJ1 GLU 126 HB2 -0.33 0.15 0.20 -0.04 2.09 2.07 2fliJ1 GLU 126 HB3 -0.39 0.00 -0.04 -0.04 1.99 1.52 2fliJ1 GLU 126 HG2 -1.62 0.01 0.05 -0.04 2.34 0.75 2fliJ1 GLU 126 HG3 -2.36 -0.03 0.03 -0.04 2.34 -0.06 2fliJ1 PRO 127 HA -0.07 0.14 0.57 -0.51 4.44 4.57 2fliJ1 PRO 127 HB2 -0.00 -0.02 0.09 -0.04 2.28 2.30 2fliJ1 PRO 127 HB3 -0.06 0.01 0.08 -0.04 2.02 2.01 2fliJ1 PRO 127 HG2 -0.01 0.06 -0.09 -0.04 2.03 1.94 2fliJ1 PRO 127 HG3 -0.03 0.00 0.00 -0.04 2.03 1.96 2fliJ1 PRO 127 HD2 -0.06 0.15 -0.33 -0.04 3.68 3.40 2fliJ1 PRO 127 HD3 -0.10 0.09 0.05 -0.04 3.65 3.64 2fliJ1 LEU 128 H -0.06 0.54 -0.50 -0.55 8.37 7.80 2fliJ1 LEU 128 HA -0.01 0.18 0.95 -0.75 4.35 4.72 2fliJ1 LEU 128 HB2 -0.08 0.14 0.00 -0.04 1.64 1.66 2fliJ1 LEU 128 HB3 -0.10 -0.06 0.04 -0.04 1.64 1.48 2fliJ1 LEU 128 HG -0.04 -0.06 -0.08 -0.04 1.64 1.42 2fliJ1 LEU 128 HD13 0.04 0.01 -0.22 -0.04 0.93 0.72 2fliJ1 LEU 128 HD23 -0.01 -0.05 -0.09 -0.04 0.89 0.70 2fliJ1 LEU 129 H -0.08 0.32 0.00 -0.55 8.37 8.06 2fliJ1 LEU 129 HA -0.26 0.02 0.33 -0.75 4.35 3.69 2fliJ1 LEU 129 HB2 -0.03 0.08 0.12 -0.04 1.64 1.78 2fliJ1 LEU 129 HB3 0.14 0.04 -0.07 -0.04 1.64 1.72 2fliJ1 LEU 129 HG 0.24 0.01 -0.04 -0.04 1.64 1.81 2fliJ1 LEU 129 HD13 -0.04 0.05 -0.10 -0.04 0.93 0.80 2fliJ1 LEU 129 HD23 0.10 0.02 -0.02 -0.04 0.89 0.94 2fliJ1 ASP 130 H -0.01 0.09 -0.32 -0.55 8.40 7.61 2fliJ1 ASP 130 HA 0.05 0.13 0.38 -0.75 4.63 4.43 2fliJ1 ASP 130 HB2 0.02 -0.01 -0.04 -0.04 2.71 2.63 2fliJ1 ASP 130 HB3 0.02 0.03 0.07 -0.04 2.70 2.78 2fliJ1 LEU 131 H -0.07 0.34 -0.29 -0.55 8.37 7.81 2fliJ1 LEU 131 HA -0.03 0.30 1.12 -0.75 4.35 4.99 2fliJ1 LEU 131 HB2 -0.11 -0.03 0.09 -0.04 1.64 1.55 2fliJ1 LEU 131 HB3 -0.08 -0.02 -0.07 -0.04 1.64 1.43 2fliJ1 LEU 131 HG -0.20 0.03 -0.07 -0.04 1.64 1.36 2fliJ1 LEU 131 HD13 -0.61 -0.04 -0.03 -0.04 0.93 0.21 2fliJ1 LEU 131 HD23 -0.09 0.00 -0.00 -0.04 0.89 0.76 2fliJ1 VAL 132 H -0.11 0.26 -0.05 -0.55 8.24 7.80 2fliJ1 VAL 132 HA -0.07 0.18 0.99 -0.75 4.13 4.47 2fliJ1 VAL 132 HB -0.15 -0.00 0.13 -0.04 2.12 2.07 2fliJ1 VAL 132 HG13 -0.15 0.01 -0.13 -0.04 0.97 0.65 2fliJ1 VAL 132 HG23 -0.42 0.01 -0.14 -0.04 0.95 0.35 2fliJ1 ASP 133 H -0.02 0.74 0.45 -0.55 8.40 9.02 2fliJ1 ASP 133 HA 0.10 0.18 0.81 -0.75 4.63 4.97 2fliJ1 ASP 133 HB2 0.03 -0.03 0.05 -0.04 2.71 2.72 2fliJ1 ASP 133 HB3 0.06 -0.00 0.11 -0.04 2.70 2.83 2fliJ1 GLN 134 H -0.03 0.27 0.25 -0.55 8.47 8.42 2fliJ1 GLN 134 HA 0.13 0.32 0.77 -0.75 4.36 4.83 2fliJ1 GLN 134 HB2 0.08 0.08 -0.32 -0.04 2.15 1.95 2fliJ1 GLN 134 HB3 0.01 -0.11 -0.12 -0.04 2.02 1.76 2fliJ1 GLN 134 HG2 0.01 -0.07 -0.49 -0.04 2.40 1.80 2fliJ1 GLN 134 HG3 0.06 0.07 -0.22 -0.04 2.39 2.26 2fliJ1 GLN 134 HE21 0.34 -0.04 -0.22 -0.04 6.97 7.02 2fliJ1 GLN 134 HE22 0.14 0.07 -0.21 -0.04 7.69 7.66 2fliJ1 VAL 135 H 0.09 0.78 0.27 -0.55 8.24 8.83 2fliJ1 VAL 135 HA -0.11 0.17 1.01 -0.75 4.13 4.44 2fliJ1 VAL 135 HB 0.09 0.08 0.15 -0.04 2.12 2.40 2fliJ1 VAL 135 HG13 -0.00 -0.02 -0.20 -0.04 0.97 0.70 2fliJ1 VAL 135 HG23 -0.51 -0.00 -0.14 -0.04 0.95 0.25 2fliJ1 LEU 136 H -0.09 0.84 0.33 -0.55 8.37 8.90 2fliJ1 LEU 136 HA -0.05 0.24 1.01 -0.75 4.35 4.80 2fliJ1 LEU 136 HB2 -0.09 -0.02 -0.22 -0.04 1.64 1.27 2fliJ1 LEU 136 HB3 -0.18 -0.01 -0.07 -0.04 1.64 1.34 2fliJ1 LEU 136 HG -0.12 -0.06 -0.55 -0.04 1.64 0.88 2fliJ1 LEU 136 HD13 -0.06 0.06 -0.52 -0.04 0.93 0.37 2fliJ1 LEU 136 HD23 -0.34 -0.02 -0.28 -0.04 0.89 0.21 2fliJ1 ILE 137 H -0.03 0.82 0.28 -0.55 8.25 8.77 2fliJ1 ILE 137 HA -0.01 0.10 0.90 -0.75 4.18 4.41 2fliJ1 ILE 137 HB -0.01 -0.02 0.14 -0.04 1.89 1.96 2fliJ1 ILE 137 HG12 -0.00 0.03 -0.14 -0.04 1.49 1.34 2fliJ1 ILE 137 HG13 -0.01 -0.02 -0.18 -0.04 1.21 0.96 2fliJ1 ILE 137 HG23 -0.02 0.06 -0.11 -0.04 0.93 0.82 2fliJ1 ILE 137 HD13 -0.00 0.01 -0.18 -0.04 0.88 0.66 2fliJ1 MET 138 H 0.02 0.38 0.19 -0.55 8.47 8.51 2fliJ1 MET 138 HA 0.04 -0.00 0.51 -0.75 4.52 4.31 2fliJ1 MET 138 HB2 0.06 0.01 0.21 -0.04 2.15 2.40 2fliJ1 MET 138 HB3 0.06 0.22 0.18 -0.04 2.03 2.45 2fliJ1 MET 138 HG2 0.16 0.06 -0.08 -0.04 2.63 2.72 2fliJ1 MET 138 HG3 0.26 -0.08 -0.00 -0.04 2.56 2.70 2fliJ1 MET 138 HE3 0.14 -0.01 -0.05 -0.04 2.10 2.14 2fliJ1 THR 139 H 0.02 0.65 0.34 -0.55 8.28 8.74 2fliJ1 THR 139 HA -0.17 0.23 0.94 -0.75 4.39 4.63 2fliJ1 THR 139 HB -0.44 -0.12 0.11 -0.04 4.32 3.83 2fliJ1 THR 139 HG23 -0.07 0.04 -0.14 -0.04 1.22 1.01 2fliJ1 VAL 140 H -0.01 0.31 0.15 -0.55 8.24 8.14 2fliJ1 VAL 140 HA -0.06 0.20 0.49 -0.75 4.13 4.01 2fliJ1 VAL 140 HB -0.06 0.04 -0.01 -0.04 2.12 2.06 2fliJ1 VAL 140 HG13 0.05 0.05 -0.54 -0.04 0.97 0.48 2fliJ1 VAL 140 HG23 0.00 0.01 -0.20 -0.04 0.95 0.72 2fliJ1 ASN 141 H -0.09 0.15 0.09 -0.55 8.53 8.14 2fliJ1 ASN 141 HA -0.05 0.07 0.64 -0.75 4.76 4.67 2fliJ1 ASN 141 HB2 -0.12 -0.02 0.15 -0.04 2.88 2.85 2fliJ1 ASN 141 HB3 -0.11 0.11 0.05 -0.04 2.79 2.81 2fliJ1 ASN 141 HD21 -0.04 0.03 -0.01 -0.04 7.03 6.96 2fliJ1 ASN 141 HD22 -0.06 -0.01 0.05 -0.04 7.74 7.69 2fliJ1 PRO 142 HA -0.02 -0.04 0.33 -0.51 4.44 4.19 2fliJ1 PRO 142 HB2 -0.06 0.07 0.00 -0.04 2.28 2.25 2fliJ1 PRO 142 HB3 0.07 -0.02 0.02 -0.04 2.02 2.05 2fliJ1 PRO 142 HG2 0.11 0.00 0.05 -0.04 2.03 2.15 2fliJ1 PRO 142 HG3 0.21 0.05 0.05 -0.04 2.03 2.30 2fliJ1 PRO 142 HD2 -0.06 0.10 0.23 -0.04 3.68 3.91 2fliJ1 PRO 142 HD3 0.02 0.19 0.38 -0.04 3.65 4.20 2fliJ1 GLY 143 H -0.05 0.06 0.03 -0.55 8.43 7.92 2fliJ1 GLY 143 HA2 0.01 -0.06 0.33 -0.51 4.01 3.79 2fliJ1 GLY 143 HA3 -0.12 0.27 0.84 -0.51 4.01 4.49 2fliJ1 PHE 144 H -0.44 0.36 0.06 -0.55 8.34 7.77 2fliJ1 PHE 144 HA 0.04 0.06 0.44 -0.75 4.62 4.41 2fliJ1 PHE 144 HB2 0.04 0.01 0.11 -0.04 3.15 3.27 2fliJ1 PHE 144 HB3 0.02 0.14 0.03 -0.04 3.06 3.22 2fliJ1 PHE 144 HD2 0.02 0.13 -0.29 -0.04 7.28 7.09 2fliJ1 PHE 144 HE2 0.01 0.01 -0.07 -0.04 7.38 7.28 2fliJ1 PHE 144 HZ 0.01 0.01 -0.05 -0.04 7.32 7.25 2fliJ1 GLY 145 H 0.25 0.19 0.10 -0.55 8.43 8.42 2fliJ1 GLY 145 HA2 0.13 0.08 0.73 -0.51 4.01 4.43 2fliJ1 GLY 145 HA3 0.15 -0.03 0.36 -0.51 4.01 3.99 2fliJ1 GLY 146 H 0.13 -0.05 0.20 -0.55 8.43 8.17 2fliJ1 GLY 146 HA2 0.12 -0.02 0.35 -0.51 4.01 3.95 2fliJ1 GLY 146 HA3 0.13 0.17 0.43 -0.51 4.01 4.23 2fliJ1 GLN 147 H 0.12 -0.07 -0.46 -0.55 8.47 7.51 2fliJ1 GLN 147 HA 0.12 0.17 0.50 -0.75 4.36 4.39 2fliJ1 GLN 147 HB2 0.00 -0.11 -0.04 -0.04 2.15 1.96 2fliJ1 GLN 147 HB3 0.01 0.06 0.03 -0.04 2.02 2.08 2fliJ1 GLN 147 HG2 0.13 0.03 -0.04 -0.04 2.40 2.47 2fliJ1 GLN 147 HG3 0.04 0.06 -0.22 -0.04 2.39 2.23 2fliJ1 GLN 147 HE21 -0.47 0.66 0.06 -0.04 6.97 7.18 2fliJ1 GLN 147 HE22 -0.33 0.22 0.05 -0.04 7.69 7.59 2fliJ1 ALA 148 H 0.07 0.13 0.13 -0.55 8.40 8.18 2fliJ1 ALA 148 HA 0.10 0.04 0.59 -0.75 4.34 4.32 2fliJ1 ALA 148 HB3 0.06 0.03 0.09 -0.04 1.41 1.55 2fliJ1 PHE 149 H 0.22 0.06 0.19 -0.55 8.34 8.25 2fliJ1 PHE 149 HA 0.01 0.15 0.31 -0.75 4.62 4.33 2fliJ1 PHE 149 HB2 0.00 0.06 0.21 -0.04 3.15 3.38 2fliJ1 PHE 149 HB3 0.00 -0.04 0.08 -0.04 3.06 3.06 2fliJ1 PHE 149 HD2 0.01 0.06 -0.08 -0.04 7.28 7.23 2fliJ1 PHE 149 HE2 0.02 -0.03 -0.10 -0.04 7.38 7.24 2fliJ1 PHE 149 HZ 0.03 0.01 -0.09 -0.04 7.32 7.23 2fliJ1 ILE 150 H -0.64 0.47 0.21 -0.55 8.25 7.75 2fliJ1 ILE 150 HA -0.14 0.18 0.89 -0.75 4.18 4.35 2fliJ1 ILE 150 HB -0.23 0.00 0.11 -0.04 1.89 1.73 2fliJ1 ILE 150 HG12 -0.07 0.01 -0.06 -0.04 1.49 1.33 2fliJ1 ILE 150 HG13 -0.10 0.24 -0.08 -0.04 1.21 1.23 2fliJ1 ILE 150 HG23 -0.11 -0.06 -0.05 -0.04 0.93 0.67 2fliJ1 ILE 150 HD13 -0.07 -0.06 -0.17 -0.04 0.88 0.54 2fliJ1 PRO 151 HA -0.17 0.07 0.43 -0.51 4.44 4.27 2fliJ1 PRO 151 HB2 0.04 0.06 -0.02 -0.04 2.28 2.32 2fliJ1 PRO 151 HB3 0.19 0.05 0.07 -0.04 2.02 2.29 2fliJ1 PRO 151 HG2 -0.01 -0.03 0.09 -0.04 2.03 2.04 2fliJ1 PRO 151 HG3 0.06 0.09 0.05 -0.04 2.03 2.19 2fliJ1 PRO 151 HD2 -0.04 0.18 0.21 -0.04 3.68 3.99 2fliJ1 PRO 151 HD3 0.11 0.16 -0.13 -0.04 3.65 3.74 2fliJ1 GLU 152 H -0.08 0.15 -0.19 -0.55 8.60 7.93 2fliJ1 GLU 152 HA -0.04 0.07 0.34 -0.75 4.29 3.91 2fliJ1 GLU 152 HB2 -0.06 0.01 -0.00 -0.04 2.09 2.00 2fliJ1 GLU 152 HB3 -0.04 0.04 0.02 -0.04 1.99 1.97 2fliJ1 GLU 152 HG2 -0.03 0.04 0.01 -0.04 2.34 2.33 2fliJ1 GLU 152 HG3 -0.02 0.03 0.04 -0.04 2.34 2.34 2fliJ1 CYS 153 H -0.16 0.39 -0.41 -0.55 8.50 7.77 2fliJ1 CYS 153 HA -0.07 0.07 0.47 -0.75 4.58 4.29 2fliJ1 CYS 153 HB2 -0.21 0.14 0.16 -0.04 2.97 3.02 2fliJ1 CYS 153 HB3 -0.09 0.05 0.06 -0.04 2.97 2.95 2fliJ1 LEU 154 H -0.08 0.66 -0.19 -0.55 8.37 8.21 2fliJ1 LEU 154 HA -0.00 0.03 0.45 -0.75 4.35 4.06 2fliJ1 LEU 154 HB2 0.02 0.31 0.19 -0.04 1.64 2.12 2fliJ1 LEU 154 HB3 0.02 0.01 -0.01 -0.04 1.64 1.62 2fliJ1 LEU 154 HG 0.10 0.04 0.02 -0.04 1.64 1.77 2fliJ1 LEU 154 HD13 0.13 -0.01 -0.06 -0.04 0.93 0.95 2fliJ1 LEU 154 HD23 0.23 -0.02 -0.13 -0.04 0.89 0.93 2fliJ1 GLU 155 H -0.05 0.43 -0.32 -0.55 8.60 8.12 2fliJ1 GLU 155 HA -0.06 0.07 0.45 -0.75 4.29 4.00 2fliJ1 GLU 155 HB2 -0.05 0.20 0.17 -0.04 2.09 2.37 2fliJ1 GLU 155 HB3 -0.06 -0.05 0.05 -0.04 1.99 1.88 2fliJ1 GLU 155 HG2 -0.04 -0.01 0.06 -0.04 2.34 2.31 2fliJ1 GLU 155 HG3 -0.03 -0.02 0.08 -0.04 2.34 2.33 2fliJ1 LYS 156 H -0.06 0.40 -0.28 -0.55 8.42 7.92 2fliJ1 LYS 156 HA -0.14 0.00 0.56 -0.75 4.32 3.99 2fliJ1 LYS 156 HB2 -0.05 0.21 0.12 -0.04 1.87 2.11 2fliJ1 LYS 156 HB3 -0.05 -0.07 0.07 -0.04 1.79 1.70 2fliJ1 LYS 156 HG2 -0.05 -0.13 0.03 -0.04 1.46 1.27 2fliJ1 LYS 156 HG3 -0.05 0.04 0.07 -0.04 1.46 1.49 2fliJ1 LYS 156 HD2 0.00 -0.08 -0.02 -0.04 1.69 1.55 2fliJ1 LYS 156 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2fliJ1 LYS 156 HE2 -0.03 -0.06 0.07 -0.04 2.99 2.92 2fliJ1 LYS 156 HE3 -0.02 -0.05 0.01 -0.04 2.99 2.89 2fliJ1 VAL 157 H -0.05 0.25 -0.16 -0.55 8.24 7.72 2fliJ1 VAL 157 HA -0.03 0.00 0.35 -0.75 4.13 3.69 2fliJ1 VAL 157 HB -0.02 0.16 0.13 -0.04 2.12 2.36 2fliJ1 VAL 157 HG13 -0.01 0.05 -0.36 -0.04 0.97 0.61 2fliJ1 VAL 157 HG23 0.00 0.01 -0.01 -0.04 0.95 0.90 2fliJ1 ALA 158 H -0.08 0.41 -0.20 -0.55 8.40 7.99 2fliJ1 ALA 158 HA -0.09 0.33 0.51 -0.75 4.34 4.33 2fliJ1 ALA 158 HB3 -0.09 0.01 0.16 -0.04 1.41 1.44 2fliJ1 THR 159 H -0.22 0.43 -0.10 -0.55 8.28 7.84 2fliJ1 THR 159 HA -0.47 0.01 0.38 -0.75 4.39 3.56 2fliJ1 THR 159 HB -0.45 0.05 0.21 -0.04 4.32 4.08 2fliJ1 THR 159 HG23 -1.39 -0.03 -0.09 -0.04 1.22 -0.34 2fliJ1 VAL 160 H -0.25 0.64 -0.17 -0.55 8.24 7.92 2fliJ1 VAL 160 HA 0.02 -0.04 0.43 -0.75 4.13 3.78 2fliJ1 VAL 160 HB 0.07 -0.07 0.06 -0.04 2.12 2.14 2fliJ1 VAL 160 HG13 0.02 0.08 0.09 -0.04 0.97 1.12 2fliJ1 VAL 160 HG23 0.38 -0.01 -0.12 -0.04 0.95 1.15 2fliJ1 ALA 161 H -0.08 0.57 -0.15 -0.55 8.40 8.19 2fliJ1 ALA 161 HA -0.04 0.02 0.38 -0.75 4.34 3.94 2fliJ1 ALA 161 HB3 -0.07 0.05 0.17 -0.04 1.41 1.52 2fliJ1 LYS 162 H -0.15 0.53 -0.20 -0.55 8.42 8.05 2fliJ1 LYS 162 HA -0.03 0.04 0.49 -0.75 4.32 4.06 2fliJ1 LYS 162 HB2 -0.12 0.04 0.10 -0.04 1.87 1.86 2fliJ1 LYS 162 HB3 -0.25 0.11 0.16 -0.04 1.79 1.77 2fliJ1 LYS 162 HG2 0.05 -0.04 -0.17 -0.04 1.46 1.26 2fliJ1 LYS 162 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.45 2fliJ1 LYS 162 HD2 -0.09 -0.02 -0.00 -0.04 1.69 1.54 2fliJ1 LYS 162 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.59 2fliJ1 LYS 162 HE2 -0.04 0.00 0.00 -0.04 2.99 2.92 2fliJ1 LYS 162 HE3 -0.09 0.07 -0.01 -0.04 2.99 2.92 2fliJ1 TRP 163 H -0.02 0.48 -0.08 -0.55 7.97 7.81 2fliJ1 TRP 163 HA 0.03 -0.02 0.42 -0.75 4.62 4.29 2fliJ1 TRP 163 HB2 0.10 0.13 0.18 -0.04 3.23 3.60 2fliJ1 TRP 163 HB3 0.08 -0.06 0.01 -0.04 3.23 3.21 2fliJ1 TRP 163 HD1 0.02 -0.01 -0.02 -0.04 7.22 7.16 2fliJ1 TRP 163 HE1 0.01 -0.04 -0.01 -0.04 10.20 10.12 2fliJ1 TRP 163 HE3 0.05 0.04 -0.07 -0.04 7.59 7.57 2fliJ1 TRP 163 HZ2 0.01 -0.03 -0.06 -0.04 7.44 7.32 2fliJ1 TRP 163 HZ3 0.01 0.10 -0.08 -0.04 7.13 7.11 2fliJ1 TRP 163 HH2 0.01 -0.18 -0.46 -0.04 7.19 6.52 2fliJ1 ARG 164 H 0.21 0.65 -0.17 -0.55 8.46 8.60 2fliJ1 ARG 164 HA 0.11 -0.08 0.32 -0.75 4.34 3.94 2fliJ1 ARG 164 HB2 -0.29 -0.01 0.02 -0.04 1.90 1.58 2fliJ1 ARG 164 HB3 -0.15 0.19 0.10 -0.04 1.80 1.90 2fliJ1 ARG 164 HG2 -0.26 0.18 -0.34 -0.04 1.67 1.21 2fliJ1 ARG 164 HG3 -0.66 -0.25 -0.27 -0.04 1.67 0.44 2fliJ1 ARG 164 HD2 -0.53 0.01 -0.21 -0.04 3.22 2.45 2fliJ1 ARG 164 HD3 -1.23 -0.03 -0.15 -0.04 3.22 1.76 2fliJ1 ASP 165 H 0.01 0.43 -0.19 -0.55 8.40 8.11 2fliJ1 ASP 165 HA -0.02 0.09 0.48 -0.75 4.63 4.43 2fliJ1 ASP 165 HB2 0.01 0.06 0.19 -0.04 2.71 2.93 2fliJ1 ASP 165 HB3 -0.00 -0.07 0.03 -0.04 2.70 2.63 2fliJ1 GLU 166 H 0.09 0.55 -0.02 -0.55 8.60 8.68 2fliJ1 GLU 166 HA 0.05 -0.00 0.40 -0.75 4.29 3.98 2fliJ1 GLU 166 HB2 0.15 0.04 0.16 -0.04 2.09 2.39 2fliJ1 GLU 166 HB3 0.08 -0.08 0.04 -0.04 1.99 2.00 2fliJ1 GLU 166 HG2 0.07 -0.07 0.06 -0.04 2.34 2.36 2fliJ1 GLU 166 HG3 0.12 0.48 0.13 -0.04 2.34 3.02 2fliJ1 LYS 167 H 0.10 0.66 -0.11 -0.55 8.42 8.51 2fliJ1 LYS 167 HA 0.03 0.04 0.55 -0.75 4.32 4.18 2fliJ1 LYS 167 HB2 0.10 0.08 0.05 -0.04 1.87 2.06 2fliJ1 LYS 167 HB3 0.05 -0.06 0.07 -0.04 1.79 1.80 2fliJ1 LYS 167 HG2 0.01 -0.04 0.00 -0.04 1.46 1.39 2fliJ1 LYS 167 HG3 0.05 0.04 0.04 -0.04 1.46 1.56 2fliJ1 LYS 167 HD2 0.05 -0.01 -0.05 -0.04 1.69 1.63 2fliJ1 LYS 167 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 2fliJ1 LYS 167 HE2 -0.17 0.01 0.02 -0.04 2.99 2.80 2fliJ1 LYS 167 HE3 -0.10 -0.01 -0.00 -0.04 2.99 2.82 2fliJ1 GLY 168 H 0.03 0.27 -0.58 -0.55 8.43 7.60 2fliJ1 GLY 168 HA2 0.00 0.05 0.36 -0.51 4.01 3.91 2fliJ1 GLY 168 HA3 0.01 -0.05 0.44 -0.51 4.01 3.90 2fliJ1 LEU 169 H 0.02 0.37 -0.04 -0.55 8.37 8.17 2fliJ1 LEU 169 HA 0.03 0.11 0.58 -0.75 4.35 4.32 2fliJ1 LEU 169 HB2 0.07 -0.04 0.04 -0.04 1.64 1.67 2fliJ1 LEU 169 HB3 0.21 -0.10 0.11 -0.04 1.64 1.82 2fliJ1 LEU 169 HG 0.09 0.04 -0.24 -0.04 1.64 1.49 2fliJ1 LEU 169 HD13 0.24 0.02 -0.20 -0.04 0.93 0.95 2fliJ1 LEU 169 HD23 0.09 0.02 -0.06 -0.04 0.89 0.90 2fliJ1 SER 170 H 0.03 0.08 0.12 -0.55 8.46 8.14 2fliJ1 SER 170 HA -0.18 0.24 0.77 -0.75 4.49 4.57 2fliJ1 SER 170 HB2 -0.03 -0.02 0.16 -0.04 3.95 4.03 2fliJ1 SER 170 HB3 -0.03 0.08 -0.17 -0.04 3.93 3.77 2fliJ1 PHE 171 H -0.27 0.01 0.02 -0.55 8.34 7.54 2fliJ1 PHE 171 HA 0.02 0.12 0.49 -0.75 4.62 4.49 2fliJ1 PHE 171 HB2 0.01 -0.07 -0.50 -0.04 3.15 2.55 2fliJ1 PHE 171 HB3 0.01 0.23 -0.03 -0.04 3.06 3.24 2fliJ1 PHE 171 HD2 0.02 0.16 -0.23 -0.04 7.28 7.19 2fliJ1 PHE 171 HE2 0.05 -0.04 -0.12 -0.04 7.38 7.23 2fliJ1 PHE 171 HZ 0.12 -0.01 -0.08 -0.04 7.32 7.31 2fliJ1 ASP 172 H 0.19 0.55 0.32 -0.55 8.40 8.92 2fliJ1 ASP 172 HA 0.03 0.24 0.62 -0.75 4.63 4.77 2fliJ1 ASP 172 HB2 0.10 -0.07 0.11 -0.04 2.71 2.82 2fliJ1 ASP 172 HB3 0.02 -0.08 -0.06 -0.04 2.70 2.54 2fliJ1 ILE 173 H -0.01 0.24 0.18 -0.55 8.25 8.11 2fliJ1 ILE 173 HA 0.10 0.24 1.00 -0.75 4.18 4.77 2fliJ1 ILE 173 HB -0.02 0.08 0.23 -0.04 1.89 2.14 2fliJ1 ILE 173 HG12 0.29 -0.05 -0.11 -0.04 1.49 1.57 2fliJ1 ILE 173 HG13 0.05 0.09 -0.28 -0.04 1.21 1.03 2fliJ1 ILE 173 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 2fliJ1 ILE 173 HD13 0.02 0.05 -0.10 -0.04 0.88 0.81 2fliJ1 GLU 174 H -0.02 0.77 0.35 -0.55 8.60 9.16 2fliJ1 GLU 174 HA -0.18 0.30 1.07 -0.75 4.29 4.72 2fliJ1 GLU 174 HB2 -0.02 -0.00 -0.17 -0.04 2.09 1.86 2fliJ1 GLU 174 HB3 -0.04 -0.08 -0.08 -0.04 1.99 1.75 2fliJ1 GLU 174 HG2 -0.07 0.03 -0.24 -0.04 2.34 2.02 2fliJ1 GLU 174 HG3 -0.09 0.01 -0.19 -0.04 2.34 2.03 2fliJ1 VAL 175 H -0.12 0.50 0.37 -0.55 8.24 8.44 2fliJ1 VAL 175 HA 0.00 0.36 0.94 -0.75 4.13 4.68 2fliJ1 VAL 175 HB 0.15 -0.05 -0.01 -0.04 2.12 2.17 2fliJ1 VAL 175 HG13 0.07 0.03 -0.10 -0.04 0.97 0.93 2fliJ1 VAL 175 HG23 0.12 0.00 0.06 -0.04 0.95 1.09 2fliJ1 ASP 176 H 0.04 0.40 0.13 -0.55 8.40 8.43 2fliJ1 ASP 176 HA 0.03 0.10 0.71 -0.75 4.63 4.72 2fliJ1 ASP 176 HB2 -0.10 0.10 -0.36 -0.04 2.71 2.32 2fliJ1 ASP 176 HB3 0.03 0.00 -0.10 -0.04 2.70 2.60 2fliJ1 GLY 177 H 0.10 0.16 -0.01 -0.55 8.43 8.13 2fliJ1 GLY 177 HA2 0.10 -0.09 0.31 -0.51 4.01 3.82 2fliJ1 GLY 177 HA3 0.08 0.21 0.74 -0.51 4.01 4.53 2fliJ1 GLY 178 H 0.13 0.01 0.08 -0.55 8.43 8.10 2fliJ1 GLY 178 HA2 0.13 0.07 0.27 -0.51 4.01 3.96 2fliJ1 GLY 178 HA3 0.26 0.13 0.28 -0.51 4.01 4.17 2fliJ1 VAL 179 H 0.11 -0.07 -0.30 -0.55 8.24 7.43 2fliJ1 VAL 179 HA -0.14 0.13 0.57 -0.75 4.13 3.94 2fliJ1 VAL 179 HB 0.08 0.09 0.12 -0.04 2.12 2.37 2fliJ1 VAL 179 HG13 0.01 -0.00 -0.24 -0.04 0.97 0.70 2fliJ1 VAL 179 HG23 0.17 -0.00 -0.19 -0.04 0.95 0.89 2fliJ1 ASP 180 H -0.28 0.13 0.21 -0.55 8.40 7.91 2fliJ1 ASP 180 HA -0.64 0.21 0.59 -0.75 4.63 4.03 2fliJ1 ASP 180 HB2 -0.92 -0.00 0.16 -0.04 2.71 1.90 2fliJ1 ASP 180 HB3 -0.22 0.05 -0.17 -0.04 2.70 2.31 2fliJ1 ASN 181 H -1.27 0.23 0.10 -0.55 8.53 7.04 2fliJ1 ASN 181 HA -0.28 0.13 0.33 -0.75 4.76 4.19 2fliJ1 ASN 181 HB2 -0.10 0.14 0.09 -0.04 2.88 2.97 2fliJ1 ASN 181 HB3 -0.12 0.01 0.04 -0.04 2.79 2.67 2fliJ1 ASN 181 HD21 0.02 0.01 -0.03 -0.04 7.03 6.98 2fliJ1 ASN 181 HD22 0.01 0.06 -0.02 -0.04 7.74 7.76 2fliJ1 LYS 182 H -0.29 -0.06 -0.42 -0.55 8.42 7.10 2fliJ1 LYS 182 HA -0.14 0.31 0.89 -0.75 4.32 4.63 2fliJ1 LYS 182 HB2 -0.14 -0.06 0.02 -0.04 1.87 1.65 2fliJ1 LYS 182 HB3 -0.10 0.06 0.06 -0.04 1.79 1.77 2fliJ1 LYS 182 HG2 -0.07 0.10 -0.04 -0.04 1.46 1.41 2fliJ1 LYS 182 HG3 -0.10 -0.10 -0.12 -0.04 1.46 1.09 2fliJ1 LYS 182 HD2 -0.05 -0.03 -0.02 -0.04 1.69 1.55 2fliJ1 LYS 182 HD3 -0.04 0.04 -0.01 -0.04 1.68 1.63 2fliJ1 LYS 182 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.88 2fliJ1 LYS 182 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.94 2fliJ1 THR 183 H -0.30 0.06 -0.03 -0.55 8.28 7.47 2fliJ1 THR 183 HA -0.29 0.29 1.01 -0.75 4.39 4.64 2fliJ1 THR 183 HB -1.39 0.02 0.10 -0.04 4.32 3.02 2fliJ1 THR 183 HG23 -0.36 0.00 -0.06 -0.04 1.22 0.76 2fliJ1 ILE 184 H -0.26 0.42 0.05 -0.55 8.25 7.90 2fliJ1 ILE 184 HA -0.16 0.02 0.32 -0.75 4.18 3.61 2fliJ1 ILE 184 HB -0.25 -0.03 -0.02 -0.04 1.89 1.55 2fliJ1 ILE 184 HG12 -0.75 0.10 -0.23 -0.04 1.49 0.57 2fliJ1 ILE 184 HG13 -0.63 -0.06 -0.04 -0.04 1.21 0.44 2fliJ1 ILE 184 HG23 -0.25 0.05 -0.13 -0.04 0.93 0.56 2fliJ1 ILE 184 HD13 -0.46 0.01 -0.15 -0.04 0.88 0.24 2fliJ1 ARG 185 H -0.16 0.14 -0.33 -0.55 8.46 7.56 2fliJ1 ARG 185 HA -0.07 0.16 0.31 -0.75 4.34 3.99 2fliJ1 ARG 185 HB2 -0.09 0.21 -0.01 -0.04 1.90 1.97 2fliJ1 ARG 185 HB3 -0.07 -0.08 -0.01 -0.04 1.80 1.60 2fliJ1 ARG 185 HG2 -0.02 0.00 -0.04 -0.04 1.67 1.58 2fliJ1 ARG 185 HG3 0.03 -0.07 -0.31 -0.04 1.67 1.28 2fliJ1 ARG 185 HD2 0.06 -0.07 0.11 -0.04 3.22 3.28 2fliJ1 ARG 185 HD3 -0.04 0.23 0.04 -0.04 3.22 3.41 2fliJ1 ALA 186 H -0.06 0.12 -0.29 -0.55 8.40 7.63 2fliJ1 ALA 186 HA 0.03 0.07 0.36 -0.75 4.34 4.05 2fliJ1 ALA 186 HB3 0.02 0.04 0.06 -0.04 1.41 1.49 2fliJ1 CYS 187 H 0.05 0.31 -0.36 -0.55 8.50 7.95 2fliJ1 CYS 187 HA 0.19 -0.01 0.41 -0.75 4.58 4.42 2fliJ1 CYS 187 HB2 0.29 0.22 0.10 -0.04 2.97 3.54 2fliJ1 CYS 187 HB3 0.39 -0.04 -0.04 -0.04 2.97 3.24 2fliJ1 TYR 188 H 0.23 0.43 -0.18 -0.55 8.29 8.22 2fliJ1 TYR 188 HA 0.31 0.25 0.47 -0.75 4.56 4.83 2fliJ1 TYR 188 HB2 -0.04 -0.08 0.09 -0.04 3.06 2.99 2fliJ1 TYR 188 HB3 -0.02 0.19 0.25 -0.04 2.98 3.36 2fliJ1 TYR 188 HD2 0.12 0.04 0.01 -0.04 7.15 7.28 2fliJ1 TYR 188 HE2 0.03 0.00 -0.02 -0.04 6.85 6.82 2fliJ1 GLU 189 H 0.08 0.43 -0.06 -0.55 8.60 8.50 2fliJ1 GLU 189 HA -0.25 0.09 0.42 -0.75 4.29 3.80 2fliJ1 GLU 189 HB2 0.01 0.01 0.08 -0.04 2.09 2.15 2fliJ1 GLU 189 HB3 -0.03 -0.04 0.05 -0.04 1.99 1.93 2fliJ1 GLU 189 HG2 0.08 0.01 0.00 -0.04 2.34 2.39 2fliJ1 GLU 189 HG3 0.12 0.31 0.04 -0.04 2.34 2.76 2fliJ1 ALA 190 H 0.01 0.35 -0.32 -0.55 8.40 7.90 2fliJ1 ALA 190 HA -0.04 0.02 0.45 -0.75 4.34 4.02 2fliJ1 ALA 190 HB3 0.02 -0.00 0.11 -0.04 1.41 1.50 2fliJ1 GLY 191 H -0.08 0.29 -0.51 -0.55 8.43 7.58 2fliJ1 GLY 191 HA2 -0.12 0.07 0.20 -0.51 4.01 3.65 2fliJ1 GLY 191 HA3 -0.07 0.14 0.88 -0.51 4.01 4.44 2fliJ1 ALA 192 H 0.03 0.39 0.15 -0.55 8.40 8.42 2fliJ1 ALA 192 HA -0.08 0.10 0.65 -0.75 4.34 4.25 2fliJ1 ALA 192 HB3 -0.07 -0.04 -0.09 -0.04 1.41 1.18 2fliJ1 ASN 193 H -0.24 0.41 0.38 -0.55 8.53 8.54 2fliJ1 ASN 193 HA 0.02 0.16 0.80 -0.75 4.76 4.99 2fliJ1 ASN 193 HB2 0.03 0.16 -0.09 -0.04 2.88 2.94 2fliJ1 ASN 193 HB3 0.01 0.12 -0.18 -0.04 2.79 2.70 2fliJ1 ASN 193 HD21 -0.02 -0.15 -0.03 -0.04 7.03 6.78 2fliJ1 ASN 193 HD22 -0.03 0.38 -0.00 -0.04 7.74 8.05 2fliJ1 VAL 194 H -0.58 0.33 0.31 -0.55 8.24 7.75 2fliJ1 VAL 194 HA -0.31 0.20 0.94 -0.75 4.13 4.21 2fliJ1 VAL 194 HB -0.18 -0.09 -0.01 -0.04 2.12 1.80 2fliJ1 VAL 194 HG13 -0.18 -0.03 -0.24 -0.04 0.97 0.48 2fliJ1 VAL 194 HG23 -0.14 0.02 -0.22 -0.04 0.95 0.57 2fliJ1 PHE 195 H -0.00 0.69 0.20 -0.55 8.34 8.67 2fliJ1 PHE 195 HA -0.00 0.14 1.11 -0.75 4.62 5.12 2fliJ1 PHE 195 HB2 -0.01 -0.02 0.09 -0.04 3.15 3.17 2fliJ1 PHE 195 HB3 -0.00 -0.06 -0.09 -0.04 3.06 2.86 2fliJ1 PHE 195 HD2 0.00 0.06 -0.14 -0.04 7.28 7.16 2fliJ1 PHE 195 HE2 0.05 0.01 -0.29 -0.04 7.38 7.11 2fliJ1 PHE 195 HZ 0.22 0.29 -0.18 -0.04 7.32 7.61 2fliJ1 VAL 196 H 0.03 0.59 0.27 -0.55 8.24 8.58 2fliJ1 VAL 196 HA 0.04 0.29 0.73 -0.75 4.13 4.44 2fliJ1 VAL 196 HB -0.12 -0.07 0.25 -0.04 2.12 2.15 2fliJ1 VAL 196 HG13 -0.25 -0.01 -0.14 -0.04 0.97 0.53 2fliJ1 VAL 196 HG23 -0.33 0.02 -0.11 -0.04 0.95 0.50 2fliJ1 ALA 197 H 0.13 0.47 0.14 -0.55 8.40 8.59 2fliJ1 ALA 197 HA 0.13 -0.01 0.80 -0.75 4.34 4.51 2fliJ1 ALA 197 HB3 0.15 0.03 -0.10 -0.04 1.41 1.45 2fliJ1 GLY 198 H 0.17 0.05 0.13 -0.55 8.43 8.23 2fliJ1 GLY 198 HA2 0.30 0.29 1.04 -0.51 4.01 5.13 2fliJ1 GLY 198 HA3 0.20 0.00 0.43 -0.51 4.01 4.13 2fliJ1 SER 199 H 0.16 0.02 0.20 -0.55 8.46 8.30 2fliJ1 SER 199 HA 0.14 0.20 0.33 -0.75 4.49 4.41 2fliJ1 SER 199 HB2 0.11 0.18 0.04 -0.04 3.95 4.23 2fliJ1 SER 199 HB3 0.12 -0.02 0.14 -0.04 3.93 4.14 2fliJ1 TYR 200 H 0.23 -0.04 -0.19 -0.55 8.29 7.74 2fliJ1 TYR 200 HA 0.03 0.12 0.35 -0.75 4.56 4.31 2fliJ1 TYR 200 HB2 0.02 -0.02 0.07 -0.04 3.06 3.09 2fliJ1 TYR 200 HB3 0.03 0.02 0.06 -0.04 2.98 3.04 2fliJ1 TYR 200 HD2 -0.01 0.04 -0.08 -0.04 7.15 7.06 2fliJ1 TYR 200 HE2 -0.03 0.12 -0.02 -0.04 6.85 6.87 2fliJ1 LEU 201 H 0.12 0.10 -0.37 -0.55 8.37 7.68 2fliJ1 LEU 201 HA -0.28 0.13 0.56 -0.75 4.35 4.01 2fliJ1 LEU 201 HB2 0.02 0.07 0.06 -0.04 1.64 1.75 2fliJ1 LEU 201 HB3 -0.30 0.04 -0.06 -0.04 1.64 1.28 2fliJ1 LEU 201 HG 0.15 -0.14 -0.13 -0.04 1.64 1.48 2fliJ1 LEU 201 HD13 0.04 0.03 -0.01 -0.04 0.93 0.95 2fliJ1 LEU 201 HD23 -0.01 0.02 -0.21 -0.04 0.89 0.64 2fliJ1 PHE 202 H 0.21 0.40 0.02 -0.55 8.34 8.42 2fliJ1 PHE 202 HA -0.03 0.15 0.43 -0.75 4.62 4.41 2fliJ1 PHE 202 HB2 0.02 -0.03 -0.03 -0.04 3.15 3.07 2fliJ1 PHE 202 HB3 -0.01 0.09 0.08 -0.04 3.06 3.17 2fliJ1 PHE 202 HD2 0.03 0.03 0.02 -0.04 7.28 7.31 2fliJ1 PHE 202 HE2 0.06 -0.03 -0.12 -0.04 7.38 7.25 2fliJ1 PHE 202 HZ 0.08 0.05 -0.13 -0.04 7.32 7.27 2fliJ1 LYS 203 H -0.02 0.21 -0.62 -0.55 8.42 7.43 2fliJ1 LYS 203 HA 0.02 0.09 0.55 -0.75 4.32 4.22 2fliJ1 LYS 203 HB2 -0.01 -0.07 0.09 -0.04 1.87 1.85 2fliJ1 LYS 203 HB3 0.02 0.07 0.08 -0.04 1.79 1.92 2fliJ1 LYS 203 HG2 -0.16 0.20 -0.03 -0.04 1.46 1.44 2fliJ1 LYS 203 HG3 -0.11 -0.05 -0.28 -0.04 1.46 0.98 2fliJ1 LYS 203 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 2fliJ1 LYS 203 HD3 0.03 -0.07 -0.08 -0.04 1.68 1.52 2fliJ1 LYS 203 HE2 -0.13 0.03 0.06 -0.04 2.99 2.91 2fliJ1 LYS 203 HE3 -0.07 -0.00 -0.02 -0.04 2.99 2.86 2fliJ1 ALA 204 H -0.12 0.34 -0.33 -0.55 8.40 7.75 2fliJ1 ALA 204 HA -0.08 0.08 0.68 -0.75 4.34 4.27 2fliJ1 ALA 204 HB3 -0.16 0.01 0.01 -0.04 1.41 1.23 2fliJ1 SER 205 H -0.05 0.11 0.13 -0.55 8.46 8.11 2fliJ1 SER 205 HA -0.02 0.17 0.50 -0.75 4.49 4.38 2fliJ1 SER 205 HB2 -0.02 0.02 0.07 -0.04 3.95 3.98 2fliJ1 SER 205 HB3 -0.02 0.05 0.10 -0.04 3.93 4.02 2fliJ1 ASP 206 H -0.06 0.06 -0.10 -0.55 8.40 7.76 2fliJ1 ASP 206 HA -0.04 0.24 0.90 -0.75 4.63 4.97 2fliJ1 ASP 206 HB2 -0.03 0.09 0.04 -0.04 2.71 2.77 2fliJ1 ASP 206 HB3 -0.05 -0.02 0.19 -0.04 2.70 2.78 2fliJ1 LEU 207 H -0.08 0.35 -0.00 -0.55 8.37 8.09 2fliJ1 LEU 207 HA -0.18 0.10 0.28 -0.75 4.35 3.81 2fliJ1 LEU 207 HB2 -0.14 0.08 0.05 -0.04 1.64 1.59 2fliJ1 LEU 207 HB3 -0.10 0.12 -0.04 -0.04 1.64 1.59 2fliJ1 LEU 207 HG -0.24 -0.06 -0.06 -0.04 1.64 1.23 2fliJ1 LEU 207 HD13 -0.66 0.01 -0.16 -0.04 0.93 0.07 2fliJ1 LEU 207 HD23 -0.25 0.03 -0.22 -0.04 0.89 0.41 2fliJ1 VAL 208 H -0.05 0.13 -0.17 -0.55 8.24 7.60 2fliJ1 VAL 208 HA -0.03 0.08 0.39 -0.75 4.13 3.82 2fliJ1 VAL 208 HB -0.02 -0.09 0.05 -0.04 2.12 2.02 2fliJ1 VAL 208 HG13 -0.01 0.02 -0.11 -0.04 0.97 0.83 2fliJ1 VAL 208 HG23 -0.01 0.04 -0.14 -0.04 0.95 0.80 2fliJ1 SER 209 H -0.04 0.13 -0.14 -0.55 8.46 7.86 2fliJ1 SER 209 HA -0.02 0.11 0.50 -0.75 4.49 4.32 2fliJ1 SER 209 HB2 -0.03 0.02 0.04 -0.04 3.95 3.95 2fliJ1 SER 209 HB3 -0.03 0.02 0.08 -0.04 3.93 3.97 2fliJ1 GLN 210 H -0.08 0.45 -0.21 -0.55 8.47 8.09 2fliJ1 GLN 210 HA -0.08 0.02 0.45 -0.75 4.36 3.99 2fliJ1 GLN 210 HB2 -0.15 0.04 0.07 -0.04 2.15 2.07 2fliJ1 GLN 210 HB3 -0.16 0.08 0.10 -0.04 2.02 1.99 2fliJ1 GLN 210 HG2 -0.35 0.19 0.20 -0.04 2.40 2.40 2fliJ1 GLN 210 HG3 -0.35 -0.12 -0.04 -0.04 2.39 1.84 2fliJ1 GLN 210 HE21 -0.45 -0.08 0.03 -0.04 6.97 6.43 2fliJ1 GLN 210 HE22 -0.88 0.56 0.18 -0.04 7.69 7.51 2fliJ1 VAL 211 H -0.06 0.64 -0.14 -0.55 8.24 8.14 2fliJ1 VAL 211 HA 0.01 -0.02 0.44 -0.75 4.13 3.81 2fliJ1 VAL 211 HB -0.02 0.17 0.20 -0.04 2.12 2.42 2fliJ1 VAL 211 HG13 0.01 -0.03 -0.11 -0.04 0.97 0.80 2fliJ1 VAL 211 HG23 -0.04 0.03 0.05 -0.04 0.95 0.95 2fliJ1 GLN 212 H -0.02 0.37 -0.27 -0.55 8.47 8.00 2fliJ1 GLN 212 HA -0.02 0.02 0.45 -0.75 4.36 4.06 2fliJ1 GLN 212 HB2 -0.02 0.11 0.23 -0.04 2.15 2.43 2fliJ1 GLN 212 HB3 -0.02 -0.03 0.03 -0.04 2.02 1.97 2fliJ1 GLN 212 HG2 -0.01 0.19 0.10 -0.04 2.40 2.63 2fliJ1 GLN 212 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.36 2fliJ1 GLN 212 HE21 -0.02 0.04 0.01 -0.04 6.97 6.96 2fliJ1 GLN 212 HE22 -0.02 0.01 0.03 -0.04 7.69 7.66 2fliJ1 THR 213 H 0.01 0.44 -0.28 -0.55 8.28 7.90 2fliJ1 THR 213 HA 0.00 0.05 0.39 -0.75 4.39 4.08 2fliJ1 THR 213 HB 0.09 -0.07 0.08 -0.04 4.32 4.38 2fliJ1 THR 213 HG23 0.02 0.07 0.08 -0.04 1.22 1.35 2fliJ1 LEU 214 H 0.03 0.39 -0.46 -0.55 8.37 7.78 2fliJ1 LEU 214 HA -0.10 -0.00 0.48 -0.75 4.35 3.98 2fliJ1 LEU 214 HB2 -0.01 0.28 0.11 -0.04 1.64 1.97 2fliJ1 LEU 214 HB3 -0.10 -0.03 -0.09 -0.04 1.64 1.39 2fliJ1 LEU 214 HG 0.19 0.13 -0.03 -0.04 1.64 1.89 2fliJ1 LEU 214 HD13 0.09 -0.02 -0.11 -0.04 0.93 0.85 2fliJ1 LEU 214 HD23 -0.17 -0.04 -0.29 -0.04 0.89 0.36 2fliJ1 ARG 215 H -0.04 0.32 -0.05 -0.55 8.46 8.14 2fliJ1 ARG 215 HA -0.10 0.05 0.36 -0.75 4.34 3.90 2fliJ1 ARG 215 HB2 -0.04 0.09 0.21 -0.04 1.90 2.12 2fliJ1 ARG 215 HB3 -0.05 0.03 0.01 -0.04 1.80 1.74 2fliJ1 ARG 215 HG2 -0.02 0.07 -0.01 -0.04 1.67 1.66 2fliJ1 ARG 215 HG3 -0.02 -0.03 -0.02 -0.04 1.67 1.56 2fliJ1 ARG 215 HD2 -0.03 0.05 -0.00 -0.04 3.22 3.19 2fliJ1 ARG 215 HD3 -0.04 -0.02 -0.05 -0.04 3.22 3.07 2fliJ1 THR 216 H -0.05 0.61 -0.14 -0.55 8.28 8.15 2fliJ1 THR 216 HA -0.07 0.10 0.44 -0.75 4.39 4.11 2fliJ1 THR 216 HB -0.04 -0.02 0.04 -0.04 4.32 4.25 2fliJ1 THR 216 HG23 -0.03 0.04 0.01 -0.04 1.22 1.20 2fliJ1 ALA 217 H -0.09 0.26 -0.38 -0.55 8.40 7.64 2fliJ1 ALA 217 HA -0.09 0.03 0.44 -0.75 4.34 3.96 2fliJ1 ALA 217 HB3 -0.14 0.01 0.18 -0.04 1.41 1.42 2fliJ1 LEU 218 H -0.19 0.52 -0.23 -0.55 8.37 7.93 2fliJ1 LEU 218 HA -0.28 -0.08 0.30 -0.75 4.35 3.53 2fliJ1 LEU 218 HB2 -0.24 0.22 0.07 -0.04 1.64 1.65 2fliJ1 LEU 218 HB3 -0.43 -0.00 -0.03 -0.04 1.64 1.13 2fliJ1 LEU 218 HG -0.40 0.01 -0.05 -0.04 1.64 1.17 2fliJ1 LEU 218 HD13 -0.29 -0.02 -0.12 -0.04 0.93 0.46 2fliJ1 LEU 218 HD23 -0.76 -0.02 -0.12 -0.04 0.89 -0.05 2fliJ1 ASN 219 H -0.14 0.16 -0.71 -0.55 8.53 7.30 2fliJ1 ASN 219 HA -0.09 0.01 0.14 -0.75 4.76 4.06 2fliJ1 ASN 219 HB2 -0.07 0.13 -0.07 -0.04 2.88 2.83 2fliJ1 ASN 219 HB3 -0.08 0.14 -0.29 -0.04 2.79 2.52 2fliJ1 ASN 219 HD21 -0.02 -0.07 0.02 -0.04 7.03 6.91 2fliJ1 ASN 219 HD22 -0.03 0.05 0.02 -0.04 7.74 7.74