============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 5 0.840 19.135 35.764 4.515 -99.200 -91.000 TYR 14 0.840 31.056 40.064 -0.720 -99.200 -91.000 HIS 23 0.900 32.553 25.062 -0.327 -99.200 -91.000 PHE 24 1.000 39.617 23.650 -0.065 -99.200 -91.000 TRP 34 1.040 46.918 39.261 -5.612 -99.200 -91.000 TRP6 34 1.020 48.501 37.842 -4.569 -99.200 -91.000 HIS 40 0.900 40.519 27.116 9.454 -99.200 -91.000 TYR 42 0.840 49.015 25.163 2.061 -99.200 -91.000 HIS 53 0.900 22.156 31.001 -5.458 -99.200 -91.000 PHE 64 1.000 33.832 26.116 -12.359 -99.200 -91.000 HIS 73 0.900 50.522 36.965 9.273 -99.200 -91.000 PHE 76 1.000 47.539 28.997 10.841 -99.200 -91.000 TRP 121 1.040 27.760 27.526 -1.648 -99.200 -91.000 TRP6 121 1.020 29.324 29.128 -2.384 -99.200 -91.000 TYR 131 0.840 29.093 20.096 5.085 -99.200 -91.000 TYR 152 0.840 34.966 31.052 22.133 -99.200 -91.000 PHE 165 1.000 22.460 36.735 16.123 -99.200 -91.000 TRP 193 1.040 39.259 30.611 16.742 -99.200 -91.000 TRP6 193 1.020 38.721 30.204 19.002 -99.200 -91.000 TYR 195 0.840 33.169 23.253 22.713 -99.200 -91.000 TYR 206 0.840 33.155 35.134 12.363 -99.200 -91.000 TYR 212 0.840 45.849 39.983 10.259 -99.200 -91.000 TRP 215 1.040 51.123 39.624 5.509 -99.200 -91.000 TRP6 215 1.020 49.448 38.139 4.749 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fniA1 ILE 16 HA -0.01 -0.07 0.17 -0.75 4.18 3.51 1fniA1 ILE 16 HB -0.09 -0.03 -0.11 -0.04 1.89 1.62 1fniA1 ILE 16 HG12 -0.07 -0.08 -0.19 -0.04 1.49 1.11 1fniA1 ILE 16 HG13 -0.13 0.07 -0.28 -0.04 1.21 0.83 1fniA1 ILE 16 HG23 -0.06 -0.03 -0.47 -0.04 0.93 0.34 1fniA1 ILE 16 HD13 -0.01 -0.02 -0.30 -0.04 0.88 0.50 1fniA1 VAL 17 H 0.00 0.49 0.09 -0.55 8.24 8.27 1fniA1 VAL 17 HA -0.02 0.25 0.85 -0.75 4.13 4.45 1fniA1 VAL 17 HB 0.01 -0.17 -0.11 -0.04 2.12 1.81 1fniA1 VAL 17 HG13 -0.01 0.08 -0.16 -0.04 0.97 0.84 1fniA1 VAL 17 HG23 -0.01 -0.01 -0.50 -0.04 0.95 0.39 1fniA1 GLY 18 H -0.01 0.20 0.18 -0.55 8.43 8.25 1fniA1 GLY 18 HA2 -0.01 -0.02 0.37 -0.51 4.01 3.84 1fniA1 GLY 18 HA3 -0.02 0.23 0.42 -0.51 4.01 4.13 1fniA1 GLY 19 H -0.02 0.05 -0.29 -0.55 8.43 7.63 1fniA1 GLY 19 HA2 0.05 0.12 0.80 -0.51 4.01 4.47 1fniA1 GLY 19 HA3 -0.07 0.12 0.25 -0.51 4.01 3.79 1fniA1 TYR 20 H -0.36 0.53 0.33 -0.55 8.29 8.24 1fniA1 TYR 20 HA -0.02 0.13 0.77 -0.75 4.56 4.70 1fniA1 TYR 20 HB2 -0.01 -0.00 0.06 -0.04 3.06 3.06 1fniA1 TYR 20 HB3 -0.02 0.05 -0.14 -0.04 2.98 2.83 1fniA1 TYR 20 HD2 -0.01 0.14 -0.21 -0.04 7.15 7.02 1fniA1 TYR 20 HE2 -0.01 -0.07 -0.13 -0.04 6.85 6.60 1fniA1 THR 21 H 0.12 0.11 0.12 -0.55 8.28 8.07 1fniA1 THR 21 HA -0.06 0.19 0.69 -0.75 4.39 4.45 1fniA1 THR 21 HB 0.08 -0.07 0.13 -0.04 4.32 4.43 1fniA1 THR 21 HG23 0.10 0.08 -0.09 -0.04 1.22 1.27 1fniA1 CYS 22 H -0.11 0.41 0.23 -0.55 8.50 8.48 1fniA1 CYS 22 HA 0.05 -0.01 0.47 -0.75 4.58 4.33 1fniA1 CYS 22 HB2 -0.01 -0.02 -0.15 -0.04 2.97 2.76 1fniA1 CYS 22 HB3 -0.06 -0.04 -0.04 -0.04 2.97 2.79 1fniA1 ALA 23 H 0.05 0.06 0.09 -0.55 8.40 8.06 1fniA1 ALA 23 HA -0.04 0.06 0.53 -0.75 4.34 4.14 1fniA1 ALA 23 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 1fniA1 ALA 24 H -0.22 0.10 0.11 -0.55 8.40 7.84 1fniA1 ALA 24 HA -1.01 0.05 0.34 -0.75 4.34 2.97 1fniA1 ALA 24 HB3 -0.43 0.01 0.07 -0.04 1.41 1.01 1fniA1 ASN 25 H -0.17 0.15 0.12 -0.55 8.53 8.09 1fniA1 ASN 25 HA -0.03 0.07 0.22 -0.75 4.76 4.27 1fniA1 ASN 25 HB2 -0.05 0.16 -0.10 -0.04 2.88 2.86 1fniA1 ASN 25 HB3 -0.02 0.02 0.16 -0.04 2.79 2.91 1fniA1 ASN 25 HD21 0.02 -0.04 -0.13 -0.04 7.03 6.84 1fniA1 ASN 25 HD22 -0.03 0.06 -0.28 -0.04 7.74 7.44 1fniA1 SER 26 H -0.11 0.38 -0.34 -0.55 8.46 7.85 1fniA1 SER 26 HA -0.05 0.16 0.38 -0.75 4.49 4.24 1fniA1 SER 26 HB2 -0.02 -0.05 0.07 -0.04 3.95 3.91 1fniA1 SER 26 HB3 -0.04 -0.02 -0.11 -0.04 3.93 3.72 1fniA1 ILE 27 H -0.13 0.07 -0.40 -0.55 8.25 7.24 1fniA1 ILE 27 HA -0.34 0.20 0.83 -0.75 4.18 4.11 1fniA1 ILE 27 HB -0.27 0.01 0.18 -0.04 1.89 1.77 1fniA1 ILE 27 HG12 -0.14 -0.10 -0.30 -0.04 1.49 0.92 1fniA1 ILE 27 HG13 -0.19 0.01 -0.08 -0.04 1.21 0.91 1fniA1 ILE 27 HG23 -0.61 -0.03 0.01 -0.04 0.93 0.27 1fniA1 ILE 27 HD13 -0.07 0.06 -0.13 -0.04 0.88 0.69 1fniA1 PRO 28 HA -0.06 0.19 0.15 -0.51 4.44 4.21 1fniA1 PRO 28 HB2 0.03 -0.14 -0.27 -0.04 2.28 1.86 1fniA1 PRO 28 HB3 -0.01 0.19 -0.15 -0.04 2.02 2.01 1fniA1 PRO 28 HG2 0.08 -0.01 -0.08 -0.04 2.03 1.97 1fniA1 PRO 28 HG3 0.02 0.11 -0.05 -0.04 2.03 2.07 1fniA1 PRO 28 HD2 -0.10 0.10 -0.02 -0.04 3.68 3.62 1fniA1 PRO 28 HD3 -0.08 0.20 -0.49 -0.04 3.65 3.24 1fniA1 TYR 29 H -0.53 0.04 -0.34 -0.55 8.29 6.91 1fniA1 TYR 29 HA 0.05 0.31 0.83 -0.75 4.56 5.00 1fniA1 TYR 29 HB2 0.04 -0.10 0.15 -0.04 3.06 3.10 1fniA1 TYR 29 HB3 0.03 0.12 -0.19 -0.04 2.98 2.90 1fniA1 TYR 29 HD2 0.02 0.04 -0.20 -0.04 7.15 6.97 1fniA1 TYR 29 HE2 -0.00 0.02 -0.04 -0.04 6.85 6.78 1fniA1 GLN 30 H -0.31 0.34 -0.15 -0.55 8.47 7.81 1fniA1 GLN 30 HA 0.11 0.14 0.73 -0.75 4.36 4.59 1fniA1 GLN 30 HB2 -0.21 -0.09 0.14 -0.04 2.15 1.95 1fniA1 GLN 30 HB3 -0.10 0.11 0.19 -0.04 2.02 2.18 1fniA1 GLN 30 HG2 -0.43 -0.07 -0.05 -0.04 2.40 1.80 1fniA1 GLN 30 HG3 0.22 0.08 -0.29 -0.04 2.39 2.35 1fniA1 GLN 30 HE21 0.08 -0.03 0.17 -0.04 6.97 7.15 1fniA1 GLN 30 HE22 0.30 0.27 0.18 -0.04 7.69 8.40 1fniA1 VAL 31 H 0.16 0.51 0.36 -0.55 8.24 8.72 1fniA1 VAL 31 HA 0.18 0.27 1.04 -0.75 4.13 4.87 1fniA1 VAL 31 HB 0.07 0.02 -0.05 -0.04 2.12 2.11 1fniA1 VAL 31 HG13 0.10 0.01 -0.28 -0.04 0.97 0.75 1fniA1 VAL 31 HG23 0.06 -0.04 -0.36 -0.04 0.95 0.56 1fniA1 SER 32 H 0.05 0.52 0.30 -0.55 8.46 8.78 1fniA1 SER 32 HA 0.19 0.20 0.94 -0.75 4.49 5.06 1fniA1 SER 32 HB2 -0.74 0.00 0.05 -0.04 3.95 3.22 1fniA1 SER 32 HB3 -0.26 -0.03 0.19 -0.04 3.93 3.80 1fniA1 LEU 33 H -0.30 0.78 0.35 -0.55 8.37 8.65 1fniA1 LEU 33 HA -0.22 0.18 0.92 -0.75 4.35 4.49 1fniA1 LEU 33 HB2 -1.20 -0.06 0.11 -0.04 1.64 0.44 1fniA1 LEU 33 HB3 -0.50 0.00 -0.03 -0.04 1.64 1.07 1fniA1 LEU 33 HG -0.23 0.06 -0.35 -0.04 1.64 1.08 1fniA1 LEU 33 HD13 -0.17 -0.01 -0.17 -0.04 0.93 0.54 1fniA1 LEU 33 HD23 -0.08 -0.01 -0.30 -0.04 0.89 0.46 1fniA1 ASN 34 H -0.08 0.58 0.28 -0.55 8.53 8.76 1fniA1 ASN 34 HA 0.01 0.30 0.79 -0.75 4.76 5.10 1fniA1 ASN 34 HB2 -0.20 0.00 -0.30 -0.04 2.88 2.34 1fniA1 ASN 34 HB3 -0.17 0.03 0.01 -0.04 2.79 2.63 1fniA1 ASN 34 HD21 -0.13 0.11 -0.32 -0.04 7.03 6.65 1fniA1 ASN 34 HD22 -0.18 0.00 -0.27 -0.04 7.74 7.25 1fniA1 SER 37 H 0.18 0.49 0.13 -0.55 8.46 8.71 1fniA1 SER 37 HA -0.01 0.13 0.48 -0.75 4.49 4.34 1fniA1 SER 37 HB2 -0.13 -0.02 0.20 -0.04 3.95 3.96 1fniA1 SER 37 HB3 -0.10 0.15 0.11 -0.04 3.93 4.05 1fniA1 GLY 38 H -0.05 0.16 -0.25 -0.55 8.43 7.74 1fniA1 GLY 38 HA2 -0.04 0.01 0.38 -0.51 4.01 3.85 1fniA1 GLY 38 HA3 -0.04 0.23 0.75 -0.51 4.01 4.43 1fniA1 SER 39 H -0.01 0.17 -0.28 -0.55 8.46 7.80 1fniA1 SER 39 HA -0.04 0.15 0.75 -0.75 4.49 4.60 1fniA1 SER 39 HB2 -0.02 -0.02 -0.12 -0.04 3.95 3.76 1fniA1 SER 39 HB3 -0.01 0.19 -0.06 -0.04 3.93 4.01 1fniA1 HIS 40 H 0.00 0.13 0.10 -0.55 8.41 8.10 1fniA1 HIS 40 HA -0.13 0.20 0.72 -0.75 4.63 4.66 1fniA1 HIS 40 HB2 -0.29 -0.02 0.11 -0.04 3.26 3.02 1fniA1 HIS 40 HB3 -0.11 0.00 0.11 -0.04 3.20 3.16 1fniA1 HIS 40 HD2 0.12 0.00 -0.24 -0.04 6.97 6.80 1fniA1 HIS 40 HE1 0.26 -0.01 -0.10 -0.04 7.75 7.86 1fniA1 PHE 41 H -0.68 0.46 0.43 -0.55 8.34 8.01 1fniA1 PHE 41 HA -0.18 0.18 0.88 -0.75 4.62 4.74 1fniA1 PHE 41 HB2 -0.10 -0.03 0.08 -0.04 3.15 3.05 1fniA1 PHE 41 HB3 -0.13 -0.00 -0.10 -0.04 3.06 2.78 1fniA1 PHE 41 HD2 -0.12 -0.06 -0.13 -0.04 7.28 6.92 1fniA1 PHE 41 HE2 -0.11 0.11 -0.27 -0.04 7.38 7.07 1fniA1 PHE 41 HZ -0.12 -0.04 -0.15 -0.04 7.32 6.98 1fniA1 CYS 42 H -1.04 0.25 0.40 -0.55 8.50 7.56 1fniA1 CYS 42 HA -0.12 0.11 0.60 -0.75 4.58 4.42 1fniA1 CYS 42 HB2 -0.65 -0.08 -0.05 -0.04 2.97 2.15 1fniA1 CYS 42 HB3 -0.19 0.18 0.07 -0.04 2.97 2.99 1fniA1 GLY 43 H 0.03 0.65 0.11 -0.55 8.43 8.68 1fniA1 GLY 43 HA2 0.17 0.17 0.98 -0.51 4.01 4.82 1fniA1 GLY 43 HA3 0.17 -0.00 0.39 -0.51 4.01 4.06 1fniA1 GLY 44 H 0.12 0.39 0.37 -0.55 8.43 8.77 1fniA1 GLY 44 HA2 0.06 0.37 0.76 -0.51 4.01 4.69 1fniA1 GLY 44 HA3 0.05 -0.07 0.13 -0.51 4.01 3.61 1fniA1 SER 45 H 0.09 0.65 0.43 -0.55 8.46 9.08 1fniA1 SER 45 HA 0.18 0.35 1.03 -0.75 4.49 5.30 1fniA1 SER 45 HB2 0.08 -0.06 0.13 -0.04 3.95 4.06 1fniA1 SER 45 HB3 0.09 0.02 0.03 -0.04 3.93 4.03 1fniA1 LEU 46 H 0.18 0.62 0.32 -0.55 8.37 8.95 1fniA1 LEU 46 HA 0.11 0.12 0.93 -0.75 4.35 4.76 1fniA1 LEU 46 HB2 0.11 0.00 0.05 -0.04 1.64 1.76 1fniA1 LEU 46 HB3 0.13 0.10 0.18 -0.04 1.64 2.01 1fniA1 LEU 46 HG 0.09 -0.04 -0.27 -0.04 1.64 1.38 1fniA1 LEU 46 HD13 0.08 0.02 -0.11 -0.04 0.93 0.88 1fniA1 LEU 46 HD23 0.08 -0.02 -0.33 -0.04 0.89 0.58 1fniA1 ILE 47 H 0.13 0.48 0.43 -0.55 8.25 8.73 1fniA1 ILE 47 HA 0.05 0.22 1.01 -0.75 4.18 4.71 1fniA1 ILE 47 HB 0.03 -0.03 0.07 -0.04 1.89 1.92 1fniA1 ILE 47 HG12 0.12 0.03 -0.09 -0.04 1.49 1.52 1fniA1 ILE 47 HG13 0.13 -0.03 -0.10 -0.04 1.21 1.16 1fniA1 ILE 47 HG23 0.04 0.02 -0.17 -0.04 0.93 0.79 1fniA1 ILE 47 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.72 1fniA1 ASN 48 H 0.15 0.32 0.31 -0.55 8.53 8.77 1fniA1 ASN 48 HA 0.08 0.13 -0.15 -0.75 4.76 4.07 1fniA1 ASN 48 HB2 0.09 -0.08 0.24 -0.04 2.88 3.09 1fniA1 ASN 48 HB3 0.07 0.24 0.35 -0.04 2.79 3.40 1fniA1 ASN 48 HD21 0.11 0.04 -0.08 -0.04 7.03 7.06 1fniA1 ASN 48 HD22 0.04 0.09 -0.15 -0.04 7.74 7.68 1fniA1 SER 49 H 0.08 0.18 0.12 -0.55 8.46 8.30 1fniA1 SER 49 HA 0.05 0.10 0.22 -0.75 4.49 4.11 1fniA1 SER 49 HB2 0.06 -0.04 0.11 -0.04 3.95 4.04 1fniA1 SER 49 HB3 0.03 0.05 -0.01 -0.04 3.93 3.96 1fniA1 GLN 50 H 0.15 0.02 -0.26 -0.55 8.47 7.83 1fniA1 GLN 50 HA -0.08 0.25 1.07 -0.75 4.36 4.85 1fniA1 GLN 50 HB2 0.11 -0.03 0.01 -0.04 2.15 2.20 1fniA1 GLN 50 HB3 -0.39 0.05 0.09 -0.04 2.02 1.72 1fniA1 GLN 50 HG2 -0.05 0.02 -0.20 -0.04 2.40 2.13 1fniA1 GLN 50 HG3 0.02 -0.04 -0.09 -0.04 2.39 2.23 1fniA1 GLN 50 HE21 -0.02 0.04 -0.04 -0.04 6.97 6.92 1fniA1 GLN 50 HE22 0.03 -0.05 -0.03 -0.04 7.69 7.60 1fniA1 TRP 51 H 0.20 0.30 -0.05 -0.55 7.97 7.88 1fniA1 TRP 51 HA 0.00 0.40 1.17 -0.75 4.62 5.44 1fniA1 TRP 51 HB2 -0.01 -0.14 0.00 -0.04 3.23 3.05 1fniA1 TRP 51 HB3 -0.01 0.06 -0.08 -0.04 3.23 3.15 1fniA1 TRP 51 HD1 -0.02 -0.17 -0.17 -0.04 7.22 6.82 1fniA1 TRP 51 HE1 -0.03 0.05 -0.05 -0.04 10.20 10.13 1fniA1 TRP 51 HE3 -0.03 -0.01 -0.27 -0.04 7.59 7.24 1fniA1 TRP 51 HZ2 -0.04 0.05 -0.01 -0.04 7.44 7.40 1fniA1 TRP 51 HZ3 -0.05 -0.02 -0.26 -0.04 7.13 6.76 1fniA1 TRP 51 HH2 -0.05 0.04 -0.12 -0.04 7.19 7.02 1fniA1 VAL 52 H 0.18 0.67 0.38 -0.55 8.24 8.92 1fniA1 VAL 52 HA 0.13 0.25 1.04 -0.75 4.13 4.79 1fniA1 VAL 52 HB 0.07 -0.00 0.10 -0.04 2.12 2.24 1fniA1 VAL 52 HG13 0.06 -0.02 -0.24 -0.04 0.97 0.74 1fniA1 VAL 52 HG23 0.06 -0.01 -0.23 -0.04 0.95 0.73 1fniA1 VAL 53 H 0.11 0.64 0.42 -0.55 8.24 8.86 1fniA1 VAL 53 HA 0.13 0.29 1.16 -0.75 4.13 4.96 1fniA1 VAL 53 HB 0.11 -0.05 0.04 -0.04 2.12 2.17 1fniA1 VAL 53 HG13 0.07 0.01 0.02 -0.04 0.97 1.03 1fniA1 VAL 53 HG23 0.12 0.02 0.05 -0.04 0.95 1.10 1fniA1 SER 54 H 0.09 0.57 0.36 -0.55 8.46 8.93 1fniA1 SER 54 HA 0.03 0.39 0.81 -0.75 4.49 4.97 1fniA1 SER 54 HB2 0.02 0.00 -0.20 -0.04 3.95 3.73 1fniA1 SER 54 HB3 0.03 -0.04 -0.09 -0.04 3.93 3.79 1fniA1 ALA 55 H -0.06 0.21 0.22 -0.55 8.40 8.22 1fniA1 ALA 55 HA -0.07 0.23 0.81 -0.75 4.34 4.56 1fniA1 ALA 55 HB3 -0.15 0.02 0.08 -0.04 1.41 1.31 1fniA1 ALA 56 H -0.22 0.12 -0.30 -0.55 8.40 7.45 1fniA1 ALA 56 HA -0.15 0.11 0.19 -0.75 4.34 3.74 1fniA1 ALA 56 HB3 -0.81 0.06 0.05 -0.04 1.41 0.67 1fniA1 HIS 57 H -0.15 0.06 -0.27 -0.55 8.41 7.50 1fniA1 HIS 57 HA 0.00 0.13 0.45 -0.75 4.63 4.47 1fniA1 HIS 57 HB2 0.13 0.06 0.11 -0.04 3.26 3.52 1fniA1 HIS 57 HB3 0.12 -0.05 0.05 -0.04 3.20 3.28 1fniA1 HIS 57 HD2 0.08 0.02 -0.14 -0.04 6.97 6.89 1fniA1 HIS 57 HE1 0.08 0.09 0.16 -0.04 7.75 8.03 1fniA1 CYS 58 H -0.21 0.31 -0.62 -0.55 8.50 7.44 1fniA1 CYS 58 HA 0.06 0.14 0.64 -0.75 4.58 4.66 1fniA1 CYS 58 HB2 -0.05 0.24 -0.02 -0.04 2.97 3.10 1fniA1 CYS 58 HB3 0.13 -0.03 -0.02 -0.04 2.97 3.01 1fniA1 TYR 59 H 0.12 0.36 -0.30 -0.55 8.29 7.92 1fniA1 TYR 59 HA 0.03 -0.05 0.28 -0.75 4.56 4.07 1fniA1 TYR 59 HB2 -0.04 0.02 0.09 -0.04 3.06 3.10 1fniA1 TYR 59 HB3 -0.00 -0.00 0.03 -0.04 2.98 2.97 1fniA1 TYR 59 HD2 0.02 -0.04 -0.18 -0.04 7.15 6.90 1fniA1 TYR 59 HE2 0.02 -0.02 -0.14 -0.04 6.85 6.67 1fniA1 LYS 60 H -0.60 0.27 0.17 -0.55 8.42 7.71 1fniA1 LYS 60 HA -0.38 0.08 0.46 -0.75 4.32 3.72 1fniA1 LYS 60 HB2 -0.35 0.01 -0.04 -0.04 1.87 1.45 1fniA1 LYS 60 HB3 -0.35 -0.06 0.03 -0.04 1.79 1.37 1fniA1 LYS 60 HG2 -0.35 -0.03 0.08 -0.04 1.46 1.11 1fniA1 LYS 60 HG3 -0.48 0.20 -0.29 -0.04 1.46 0.84 1fniA1 LYS 60 HD2 -1.44 -0.02 -0.05 -0.04 1.69 0.13 1fniA1 LYS 60 HD3 -0.57 -0.04 0.02 -0.04 1.68 1.05 1fniA1 LYS 60 HE2 -1.82 -0.05 -0.05 -0.04 2.99 1.02 1fniA1 LYS 60 HE3 -0.55 -0.03 -0.01 -0.04 2.99 2.36 1fniA1 SER 61 H -0.23 0.13 0.10 -0.55 8.46 7.91 1fniA1 SER 61 HA -0.25 0.13 0.28 -0.75 4.49 3.89 1fniA1 SER 61 HB2 -0.03 0.02 0.01 -0.04 3.95 3.91 1fniA1 SER 61 HB3 0.01 0.00 0.04 -0.04 3.93 3.94 1fniA1 ARG 62 H -0.15 0.13 -0.13 -0.55 8.46 7.76 1fniA1 ARG 62 HA -0.06 0.24 0.84 -0.75 4.34 4.61 1fniA1 ARG 62 HB2 -0.04 0.03 0.08 -0.04 1.90 1.93 1fniA1 ARG 62 HB3 -0.05 0.00 -0.11 -0.04 1.80 1.59 1fniA1 ARG 62 HG2 -0.08 -0.06 0.04 -0.04 1.67 1.53 1fniA1 ARG 62 HG3 -0.06 0.00 -0.12 -0.04 1.67 1.45 1fniA1 ARG 62 HD2 -0.04 -0.01 -0.05 -0.04 3.22 3.07 1fniA1 ARG 62 HD3 -0.04 0.03 -0.04 -0.04 3.22 3.14 1fniA1 ILE 63 H -0.03 0.31 0.11 -0.55 8.25 8.09 1fniA1 ILE 63 HA 0.06 0.22 0.74 -0.75 4.18 4.45 1fniA1 ILE 63 HB 0.00 -0.06 -0.04 -0.04 1.89 1.76 1fniA1 ILE 63 HG12 0.25 0.05 -0.15 -0.04 1.49 1.60 1fniA1 ILE 63 HG13 -0.04 -0.02 -0.73 -0.04 1.21 0.39 1fniA1 ILE 63 HG23 0.03 -0.03 -0.28 -0.04 0.93 0.61 1fniA1 ILE 63 HD13 0.03 -0.03 -0.15 -0.04 0.88 0.70 1fniA1 GLN 64 H -0.00 0.68 0.27 -0.55 8.47 8.87 1fniA1 GLN 64 HA -0.04 0.08 0.88 -0.75 4.36 4.53 1fniA1 GLN 64 HB2 -0.06 -0.01 0.03 -0.04 2.15 2.06 1fniA1 GLN 64 HB3 -0.13 -0.04 0.05 -0.04 2.02 1.87 1fniA1 GLN 64 HG2 -0.12 0.08 -0.33 -0.04 2.40 1.99 1fniA1 GLN 64 HG3 -0.03 -0.03 -0.21 -0.04 2.39 2.08 1fniA1 GLN 64 HE21 0.05 0.00 -0.09 -0.04 6.97 6.89 1fniA1 GLN 64 HE22 0.03 0.00 -0.14 -0.04 7.69 7.54 1fniA1 VAL 65 H -0.03 0.68 0.22 -0.55 8.24 8.56 1fniA1 VAL 65 HA -0.07 0.17 0.87 -0.75 4.13 4.35 1fniA1 VAL 65 HB -0.01 0.11 0.12 -0.04 2.12 2.31 1fniA1 VAL 65 HG13 0.02 -0.01 -0.26 -0.04 0.97 0.67 1fniA1 VAL 65 HG23 -0.03 -0.01 -0.17 -0.04 0.95 0.70 1fniA1 ARG 66 H -0.08 0.66 0.28 -0.55 8.46 8.77 1fniA1 ARG 66 HA 0.10 0.22 1.05 -0.75 4.34 4.95 1fniA1 ARG 66 HB2 -0.20 -0.00 0.16 -0.04 1.90 1.81 1fniA1 ARG 66 HB3 -0.10 -0.01 -0.02 -0.04 1.80 1.63 1fniA1 ARG 66 HG2 -0.90 0.00 -0.18 -0.04 1.67 0.54 1fniA1 ARG 66 HG3 -0.36 0.02 -0.37 -0.04 1.67 0.91 1fniA1 ARG 66 HD2 -0.43 -0.01 -0.14 -0.04 3.22 2.59 1fniA1 ARG 66 HD3 -0.78 0.01 -0.10 -0.04 3.22 2.30 1fniA1 LEU 67 H 0.15 0.67 0.30 -0.55 8.37 8.94 1fniA1 LEU 67 HA 0.11 0.21 0.95 -0.75 4.35 4.86 1fniA1 LEU 67 HB2 0.08 -0.01 0.11 -0.04 1.64 1.77 1fniA1 LEU 67 HB3 0.07 0.05 0.08 -0.04 1.64 1.80 1fniA1 LEU 67 HG 0.07 -0.12 -0.31 -0.04 1.64 1.24 1fniA1 LEU 67 HD13 0.05 0.03 -0.06 -0.04 0.93 0.91 1fniA1 LEU 67 HD23 0.07 0.02 -0.11 -0.04 0.89 0.83 1fniA1 GLY 69 H 0.10 0.33 0.24 -0.55 8.43 8.56 1fniA1 GLY 69 HA2 0.07 0.27 0.37 -0.51 4.01 4.21 1fniA1 GLY 69 HA3 0.07 0.17 0.39 -0.51 4.01 4.12 1fniA1 GLU 70 H 0.18 0.14 -0.29 -0.55 8.60 8.09 1fniA1 GLU 70 HA 0.15 0.03 0.56 -0.75 4.29 4.28 1fniA1 GLU 70 HB2 0.22 0.06 -0.12 -0.04 2.09 2.21 1fniA1 GLU 70 HB3 0.06 -0.03 -0.30 -0.04 1.99 1.68 1fniA1 GLU 70 HG2 0.12 0.02 -0.37 -0.04 2.34 2.07 1fniA1 GLU 70 HG3 -0.13 0.03 -0.15 -0.04 2.34 2.05 1fniA1 HIS 71 H 0.23 0.06 0.12 -0.55 8.41 8.27 1fniA1 HIS 71 HA 0.25 0.22 0.87 -0.75 4.63 5.21 1fniA1 HIS 71 HB2 0.08 -0.01 -0.01 -0.04 3.26 3.28 1fniA1 HIS 71 HB3 0.09 -0.06 0.12 -0.04 3.20 3.32 1fniA1 HIS 71 HD2 0.03 0.06 0.13 -0.04 6.97 7.14 1fniA1 HIS 71 HE1 0.03 0.04 -0.05 -0.04 7.75 7.72 1fniA1 ASN 72 H 0.14 0.10 0.17 -0.55 8.53 8.40 1fniA1 ASN 72 HA -0.02 0.39 0.83 -0.75 4.76 5.21 1fniA1 ASN 72 HB2 0.03 0.01 0.06 -0.04 2.88 2.94 1fniA1 ASN 72 HB3 0.04 0.04 0.21 -0.04 2.79 3.04 1fniA1 ASN 72 HD21 0.01 0.02 -0.06 -0.04 7.03 6.96 1fniA1 ASN 72 HD22 0.03 0.02 -0.04 -0.04 7.74 7.71 1fniA1 ILE 73 H -0.14 0.63 0.21 -0.55 8.25 8.41 1fniA1 ILE 73 HA -0.22 0.04 0.12 -0.75 4.18 3.37 1fniA1 ILE 73 HB -0.43 -0.04 0.10 -0.04 1.89 1.48 1fniA1 ILE 73 HG12 -0.53 0.20 0.12 -0.04 1.49 1.24 1fniA1 ILE 73 HG13 -0.24 -0.05 0.02 -0.04 1.21 0.90 1fniA1 ILE 73 HG23 -1.37 0.01 -0.09 -0.04 0.93 -0.57 1fniA1 ILE 73 HD13 -0.51 0.01 0.00 -0.04 0.88 0.34 1fniA1 ASP 74 H -0.06 0.03 -0.29 -0.55 8.40 7.53 1fniA1 ASP 74 HA -0.05 0.21 0.75 -0.75 4.63 4.79 1fniA1 ASP 74 HB2 -0.02 -0.04 0.02 -0.04 2.71 2.63 1fniA1 ASP 74 HB3 -0.02 0.02 0.12 -0.04 2.70 2.77 1fniA1 VAL 75 H -0.00 0.40 -0.21 -0.55 8.24 7.88 1fniA1 VAL 75 HA 0.01 0.22 0.96 -0.75 4.13 4.57 1fniA1 VAL 75 HB 0.02 -0.06 -0.02 -0.04 2.12 2.01 1fniA1 VAL 75 HG13 0.02 0.01 -0.30 -0.04 0.97 0.67 1fniA1 VAL 75 HG23 0.01 -0.01 -0.21 -0.04 0.95 0.70 1fniA1 LEU 76 H 0.02 0.16 0.09 -0.55 8.37 8.10 1fniA1 LEU 76 HA 0.03 0.04 0.55 -0.75 4.35 4.21 1fniA1 LEU 76 HB2 0.00 0.02 0.17 -0.04 1.64 1.79 1fniA1 LEU 76 HB3 -0.03 -0.01 0.01 -0.04 1.64 1.58 1fniA1 LEU 76 HG 0.07 0.01 -0.06 -0.04 1.64 1.61 1fniA1 LEU 76 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 1fniA1 LEU 76 HD23 -0.05 0.00 -0.03 -0.04 0.89 0.77 1fniA1 GLU 77 H 0.02 0.05 0.27 -0.55 8.60 8.39 1fniA1 GLU 77 HA 0.02 0.24 0.79 -0.75 4.29 4.58 1fniA1 GLU 77 HB2 0.05 -0.09 0.08 -0.04 2.09 2.09 1fniA1 GLU 77 HB3 0.04 0.04 0.08 -0.04 1.99 2.11 1fniA1 GLU 77 HG2 0.06 0.02 -0.02 -0.04 2.34 2.36 1fniA1 GLU 77 HG3 0.05 0.24 -0.01 -0.04 2.34 2.58 1fniA1 GLY 78 H -0.02 -0.05 0.17 -0.55 8.43 7.98 1fniA1 GLY 78 HA2 -0.05 0.04 0.21 -0.51 4.01 3.70 1fniA1 GLY 78 HA3 -0.02 0.25 0.50 -0.51 4.01 4.23 1fniA1 ASN 79 H 0.00 0.01 -0.03 -0.55 8.53 7.97 1fniA1 ASN 79 HA -0.01 0.21 0.84 -0.75 4.76 5.04 1fniA1 ASN 79 HB2 0.03 0.16 -0.01 -0.04 2.88 3.02 1fniA1 ASN 79 HB3 0.01 -0.02 0.13 -0.04 2.79 2.87 1fniA1 ASN 79 HD21 0.02 0.03 -0.09 -0.04 7.03 6.95 1fniA1 ASN 79 HD22 0.04 -0.04 -0.06 -0.04 7.74 7.64 1fniA1 GLU 80 H -0.06 -0.17 -0.12 -0.55 8.60 7.71 1fniA1 GLU 80 HA 0.04 0.31 0.38 -0.75 4.29 4.27 1fniA1 GLU 80 HB2 -0.32 -0.08 -0.03 -0.04 2.09 1.61 1fniA1 GLU 80 HB3 0.11 0.07 -0.09 -0.04 1.99 2.05 1fniA1 GLU 80 HG2 0.20 0.05 -0.08 -0.04 2.34 2.47 1fniA1 GLU 80 HG3 0.09 0.17 -0.19 -0.04 2.34 2.37 1fniA1 GLN 81 H 0.08 0.53 0.20 -0.55 8.47 8.73 1fniA1 GLN 81 HA -0.07 0.15 0.65 -0.75 4.36 4.33 1fniA1 GLN 81 HB2 0.05 -0.08 0.11 -0.04 2.15 2.19 1fniA1 GLN 81 HB3 0.03 0.02 -0.05 -0.04 2.02 1.98 1fniA1 GLN 81 HG2 -0.02 0.04 -0.04 -0.04 2.40 2.35 1fniA1 GLN 81 HG3 0.00 0.07 -0.35 -0.04 2.39 2.07 1fniA1 GLN 81 HE21 0.02 0.42 0.09 -0.04 6.97 7.45 1fniA1 GLN 81 HE22 0.01 0.02 -0.08 -0.04 7.69 7.60 1fniA1 PHE 82 H 0.02 0.21 0.01 -0.55 8.34 8.03 1fniA1 PHE 82 HA -0.02 0.27 0.94 -0.75 4.62 5.05 1fniA1 PHE 82 HB2 -0.02 -0.02 0.14 -0.04 3.15 3.21 1fniA1 PHE 82 HB3 -0.02 0.01 -0.00 -0.04 3.06 3.01 1fniA1 PHE 82 HD2 -0.02 0.04 -0.28 -0.04 7.28 6.98 1fniA1 PHE 82 HE2 -0.04 0.00 -0.11 -0.04 7.38 7.19 1fniA1 PHE 82 HZ -0.04 0.00 -0.10 -0.04 7.32 7.13 1fniA1 ILE 83 H 0.08 0.71 0.30 -0.55 8.25 8.78 1fniA1 ILE 83 HA 0.04 0.12 0.75 -0.75 4.18 4.33 1fniA1 ILE 83 HB 0.01 -0.00 0.07 -0.04 1.89 1.92 1fniA1 ILE 83 HG12 0.02 0.04 -0.10 -0.04 1.49 1.42 1fniA1 ILE 83 HG13 0.05 -0.12 -0.66 -0.04 1.21 0.44 1fniA1 ILE 83 HG23 -0.02 0.10 0.01 -0.04 0.93 0.97 1fniA1 ILE 83 HD13 0.01 0.04 -0.19 -0.04 0.88 0.70 1fniA1 ASN 84 H -0.00 0.13 0.14 -0.55 8.53 8.25 1fniA1 ASN 84 HA -0.02 0.03 0.63 -0.75 4.76 4.65 1fniA1 ASN 84 HB2 -0.02 -0.03 0.08 -0.04 2.88 2.87 1fniA1 ASN 84 HB3 -0.02 0.17 0.07 -0.04 2.79 2.97 1fniA1 ASN 84 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.97 1fniA1 ASN 84 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 1fniA1 ALA 85 H -0.03 0.57 0.36 -0.55 8.40 8.75 1fniA1 ALA 85 HA -0.08 0.10 0.68 -0.75 4.34 4.29 1fniA1 ALA 85 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.34 1fniA1 ALA 86 H -0.13 0.88 0.36 -0.55 8.40 8.97 1fniA1 ALA 86 HA -0.05 0.14 0.84 -0.75 4.34 4.51 1fniA1 ALA 86 HB3 -0.11 -0.01 -0.11 -0.04 1.41 1.15 1fniA1 LYS 87 H -0.13 0.30 0.25 -0.55 8.42 8.29 1fniA1 LYS 87 HA 0.00 0.20 0.76 -0.75 4.32 4.53 1fniA1 LYS 87 HB2 -0.15 -0.08 0.10 -0.04 1.87 1.69 1fniA1 LYS 87 HB3 0.05 0.01 -0.03 -0.04 1.79 1.78 1fniA1 LYS 87 HG2 0.02 0.02 0.05 -0.04 1.46 1.51 1fniA1 LYS 87 HG3 -0.05 0.01 -0.27 -0.04 1.46 1.11 1fniA1 LYS 87 HD2 0.03 0.03 -0.03 -0.04 1.69 1.67 1fniA1 LYS 87 HD3 0.09 -0.03 -0.02 -0.04 1.68 1.67 1fniA1 LYS 87 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.91 1fniA1 LYS 87 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1fniA1 ILE 88 H 0.09 0.27 0.10 -0.55 8.25 8.16 1fniA1 ILE 88 HA 0.13 0.24 0.91 -0.75 4.18 4.70 1fniA1 ILE 88 HB 0.19 0.01 0.11 -0.04 1.89 2.16 1fniA1 ILE 88 HG12 0.05 -0.02 -0.09 -0.04 1.49 1.38 1fniA1 ILE 88 HG13 0.03 -0.09 -0.57 -0.04 1.21 0.54 1fniA1 ILE 88 HG23 0.25 -0.01 -0.16 -0.04 0.93 0.97 1fniA1 ILE 88 HD13 -0.04 0.04 -0.15 -0.04 0.88 0.69 1fniA1 ILE 89 H 0.21 0.69 0.20 -0.55 8.25 8.80 1fniA1 ILE 89 HA 0.15 0.16 0.95 -0.75 4.18 4.70 1fniA1 ILE 89 HB 0.22 -0.05 0.13 -0.04 1.89 2.15 1fniA1 ILE 89 HG12 0.14 0.06 -0.10 -0.04 1.49 1.54 1fniA1 ILE 89 HG13 0.18 -0.13 -0.49 -0.04 1.21 0.73 1fniA1 ILE 89 HG23 0.21 0.00 -0.12 -0.04 0.93 0.98 1fniA1 ILE 89 HD13 0.23 0.01 -0.11 -0.04 0.88 0.97 1fniA1 THR 90 H 0.09 0.18 0.11 -0.55 8.28 8.12 1fniA1 THR 90 HA 0.12 0.07 0.90 -0.75 4.39 4.73 1fniA1 THR 90 HB -0.05 0.04 0.08 -0.04 4.32 4.35 1fniA1 THR 90 HG23 -0.07 -0.01 -0.05 -0.04 1.22 1.06 1fniA1 HIS 91 H 0.01 0.45 0.36 -0.55 8.41 8.69 1fniA1 HIS 91 HA -0.39 0.08 0.42 -0.75 4.63 3.98 1fniA1 HIS 91 HB2 -0.58 0.12 0.23 -0.04 3.26 3.00 1fniA1 HIS 91 HB3 -0.20 -0.01 0.21 -0.04 3.20 3.16 1fniA1 HIS 91 HD2 -1.82 0.01 -0.03 -0.04 6.97 5.08 1fniA1 HIS 91 HE1 -0.16 0.03 -0.02 -0.04 7.75 7.55 1fniA1 PRO 92 HA 0.03 0.14 0.37 -0.51 4.44 4.46 1fniA1 PRO 92 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.22 1fniA1 PRO 92 HB3 0.02 0.05 0.12 -0.04 2.02 2.17 1fniA1 PRO 92 HG2 -0.27 -0.03 0.06 -0.04 2.03 1.75 1fniA1 PRO 92 HG3 -0.02 0.06 0.08 -0.04 2.03 2.10 1fniA1 PRO 92 HD2 -1.51 0.01 0.23 -0.04 3.68 2.37 1fniA1 PRO 92 HD3 0.00 0.23 0.22 -0.04 3.65 4.06 1fniA1 ASN 93 H 0.43 0.03 -0.29 -0.55 8.53 8.15 1fniA1 ASN 93 HA 0.06 0.26 0.85 -0.75 4.76 5.17 1fniA1 ASN 93 HB2 0.16 -0.05 -0.00 -0.04 2.88 2.95 1fniA1 ASN 93 HB3 0.04 -0.02 0.10 -0.04 2.79 2.87 1fniA1 ASN 93 HD21 0.05 0.02 -0.06 -0.04 7.03 7.01 1fniA1 ASN 93 HD22 0.18 -0.03 -0.03 -0.04 7.74 7.82 1fniA1 PHE 94 H 0.25 0.42 -0.29 -0.55 8.34 8.17 1fniA1 PHE 94 HA -0.07 0.20 0.49 -0.75 4.62 4.49 1fniA1 PHE 94 HB2 -0.02 0.02 0.17 -0.04 3.15 3.29 1fniA1 PHE 94 HB3 -0.01 0.07 0.05 -0.04 3.06 3.12 1fniA1 PHE 94 HD2 -0.03 0.09 -0.31 -0.04 7.28 6.99 1fniA1 PHE 94 HE2 0.01 0.02 -0.19 -0.04 7.38 7.19 1fniA1 PHE 94 HZ 0.05 0.05 -0.17 -0.04 7.32 7.21 1fniA1 ASN 95 H -0.41 0.45 0.14 -0.55 8.53 8.17 1fniA1 ASN 95 HA -0.40 0.20 0.94 -0.75 4.76 4.75 1fniA1 ASN 95 HB2 -0.17 0.20 -0.05 -0.04 2.88 2.81 1fniA1 ASN 95 HB3 -0.23 -0.15 0.17 -0.04 2.79 2.54 1fniA1 ASN 95 HD21 -0.11 0.03 0.01 -0.04 7.03 6.91 1fniA1 ASN 95 HD22 -0.11 0.10 -0.01 -0.04 7.74 7.68 1fniA1 GLY 96 H -0.42 0.24 0.13 -0.55 8.43 7.83 1fniA1 GLY 96 HA2 -0.50 0.10 0.13 -0.51 4.01 3.22 1fniA1 GLY 96 HA3 -0.25 0.09 0.26 -0.51 4.01 3.60 1fniA1 ASN 97 H -0.23 -0.02 -0.17 -0.55 8.53 7.57 1fniA1 ASN 97 HA -0.16 0.19 0.67 -0.75 4.76 4.70 1fniA1 ASN 97 HB2 -0.12 0.01 0.07 -0.04 2.88 2.80 1fniA1 ASN 97 HB3 -0.15 -0.08 0.09 -0.04 2.79 2.61 1fniA1 ASN 97 HD21 -0.09 0.04 -0.06 -0.04 7.03 6.87 1fniA1 ASN 97 HD22 -0.10 -0.04 -0.04 -0.04 7.74 7.52 1fniA1 THR 98 H -0.23 0.01 -0.07 -0.55 8.28 7.44 1fniA1 THR 98 HA -0.31 0.26 0.64 -0.75 4.39 4.23 1fniA1 THR 98 HB -0.14 0.07 0.06 -0.04 4.32 4.27 1fniA1 THR 98 HG23 -0.12 0.01 -0.03 -0.04 1.22 1.04 1fniA1 LEU 99 H -0.29 0.30 -0.19 -0.55 8.37 7.64 1fniA1 LEU 99 HA -0.06 0.09 0.25 -0.75 4.35 3.88 1fniA1 LEU 99 HB2 -0.73 0.25 -0.26 -0.04 1.64 0.85 1fniA1 LEU 99 HB3 -0.03 -0.13 0.11 -0.04 1.64 1.55 1fniA1 LEU 99 HG -0.02 -0.02 -0.04 -0.04 1.64 1.51 1fniA1 LEU 99 HD13 -0.44 0.00 -0.29 -0.04 0.93 0.16 1fniA1 LEU 99 HD23 -0.12 -0.03 -0.08 -0.04 0.89 0.62 1fniA1 ASP 100 H -0.12 -0.01 -0.38 -0.55 8.40 7.34 1fniA1 ASP 100 HA 0.05 0.03 0.58 -0.75 4.63 4.53 1fniA1 ASP 100 HB2 -0.05 0.03 0.04 -0.04 2.71 2.68 1fniA1 ASP 100 HB3 -0.06 0.06 -0.01 -0.04 2.70 2.64 1fniA1 ASN 101 H 0.05 0.11 0.14 -0.55 8.53 8.28 1fniA1 ASN 101 HA -0.15 0.02 0.26 -0.75 4.76 4.13 1fniA1 ASN 101 HB2 -0.06 0.20 -0.07 -0.04 2.88 2.91 1fniA1 ASN 101 HB3 -0.72 -0.07 0.07 -0.04 2.79 2.02 1fniA1 ASN 101 HD21 -0.06 -0.03 -0.14 -0.04 7.03 6.76 1fniA1 ASN 101 HD22 -0.05 0.44 -0.33 -0.04 7.74 7.76 1fniA1 ASP 102 H 0.05 0.18 -0.07 -0.55 8.40 8.02 1fniA1 ASP 102 HA -0.03 0.07 0.47 -0.75 4.63 4.38 1fniA1 ASP 102 HB2 0.28 0.25 0.05 -0.04 2.71 3.25 1fniA1 ASP 102 HB3 0.15 -0.01 0.23 -0.04 2.70 3.03 1fniA1 ILE 103 H -0.20 0.53 0.35 -0.55 8.25 8.39 1fniA1 ILE 103 HA -0.08 0.34 0.97 -0.75 4.18 4.66 1fniA1 ILE 103 HB -0.34 0.02 -0.33 -0.04 1.89 1.19 1fniA1 ILE 103 HG12 0.19 0.01 -0.20 -0.04 1.49 1.45 1fniA1 ILE 103 HG13 0.01 0.14 0.09 -0.04 1.21 1.41 1fniA1 ILE 103 HG23 -0.68 -0.02 -0.18 -0.04 0.93 0.01 1fniA1 ILE 103 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.70 1fniA1 MET 104 H 0.07 0.63 0.21 -0.55 8.47 8.83 1fniA1 MET 104 HA 0.25 0.23 0.82 -0.75 4.52 5.07 1fniA1 MET 104 HB2 0.03 -0.03 -0.25 -0.04 2.15 1.85 1fniA1 MET 104 HB3 0.03 -0.10 -0.63 -0.04 2.03 1.29 1fniA1 MET 104 HG2 0.13 -0.01 -0.50 -0.04 2.63 2.21 1fniA1 MET 104 HG3 0.17 0.04 -0.33 -0.04 2.56 2.41 1fniA1 MET 104 HE3 0.06 0.05 -0.29 -0.04 2.10 1.88 1fniA1 LEU 105 H 0.30 0.67 0.29 -0.55 8.37 9.09 1fniA1 LEU 105 HA 0.23 0.29 1.12 -0.75 4.35 5.24 1fniA1 LEU 105 HB2 0.16 0.00 0.13 -0.04 1.64 1.89 1fniA1 LEU 105 HB3 0.41 0.03 -0.03 -0.04 1.64 2.01 1fniA1 LEU 105 HG 0.15 -0.08 -0.20 -0.04 1.64 1.47 1fniA1 LEU 105 HD13 -0.71 -0.01 -0.05 -0.04 0.93 0.12 1fniA1 LEU 105 HD23 0.06 0.02 -0.01 -0.04 0.89 0.92 1fniA1 ILE 106 H 0.23 0.68 0.31 -0.55 8.25 8.93 1fniA1 ILE 106 HA 0.08 0.32 1.08 -0.75 4.18 4.90 1fniA1 ILE 106 HB 0.06 -0.07 0.09 -0.04 1.89 1.93 1fniA1 ILE 106 HG12 0.06 0.04 -0.09 -0.04 1.49 1.46 1fniA1 ILE 106 HG13 0.11 -0.09 -0.56 -0.04 1.21 0.63 1fniA1 ILE 106 HG23 -0.03 0.00 -0.19 -0.04 0.93 0.67 1fniA1 ILE 106 HD13 0.03 -0.00 -0.22 -0.04 0.88 0.65 1fniA1 LYS 107 H -0.27 0.53 0.27 -0.55 8.42 8.39 1fniA1 LYS 107 HA -1.05 0.26 1.12 -0.75 4.32 3.90 1fniA1 LYS 107 HB2 -1.61 -0.02 0.08 -0.04 1.87 0.27 1fniA1 LYS 107 HB3 -0.53 -0.15 0.14 -0.04 1.79 1.21 1fniA1 LYS 107 HG2 -0.64 0.23 -0.01 -0.04 1.46 1.01 1fniA1 LYS 107 HG3 -1.79 -0.04 0.08 -0.04 1.46 -0.33 1fniA1 LYS 107 HD2 -0.36 0.08 -0.01 -0.04 1.69 1.35 1fniA1 LYS 107 HD3 -0.28 -0.06 -0.05 -0.04 1.68 1.25 1fniA1 LYS 107 HE2 -0.20 0.02 -0.02 -0.04 2.99 2.75 1fniA1 LYS 107 HE3 -0.10 -0.10 -0.01 -0.04 2.99 2.74 1fniA1 LEU 108 H -0.42 0.60 0.28 -0.55 8.37 8.29 1fniA1 LEU 108 HA -0.13 0.06 0.44 -0.75 4.35 3.97 1fniA1 LEU 108 HB2 -0.14 0.01 0.03 -0.04 1.64 1.50 1fniA1 LEU 108 HB3 -0.08 0.03 0.05 -0.04 1.64 1.60 1fniA1 LEU 108 HG -0.12 0.03 -0.22 -0.04 1.64 1.29 1fniA1 LEU 108 HD13 -0.01 0.02 -0.07 -0.04 0.93 0.83 1fniA1 LEU 108 HD23 -0.05 -0.02 -0.21 -0.04 0.89 0.58 1fniA1 SER 109 H -0.08 0.49 0.22 -0.55 8.46 8.54 1fniA1 SER 109 HA -0.09 0.10 0.52 -0.75 4.49 4.26 1fniA1 SER 109 HB2 -0.04 -0.03 0.03 -0.04 3.95 3.87 1fniA1 SER 109 HB3 -0.05 0.04 -0.04 -0.04 3.93 3.84 1fniA1 SER 110 H -0.05 0.13 -0.01 -0.55 8.46 7.98 1fniA1 SER 110 HA -0.04 0.17 0.16 -0.75 4.49 4.02 1fniA1 SER 110 HB2 -0.02 0.08 -0.11 -0.04 3.95 3.86 1fniA1 SER 110 HB3 -0.02 -0.00 0.15 -0.04 3.93 4.01 1fniA1 PRO 111 HA -0.03 0.13 0.39 -0.51 4.44 4.42 1fniA1 PRO 111 HB2 0.00 0.10 -0.13 -0.04 2.28 2.21 1fniA1 PRO 111 HB3 0.01 -0.08 -0.04 -0.04 2.02 1.87 1fniA1 PRO 111 HG2 -0.00 0.01 0.03 -0.04 2.03 2.03 1fniA1 PRO 111 HG3 -0.01 0.02 0.02 -0.04 2.03 2.03 1fniA1 PRO 111 HD2 -0.02 0.09 0.14 -0.04 3.68 3.85 1fniA1 PRO 111 HD3 -0.03 0.17 0.11 -0.04 3.65 3.86 1fniA1 ALA 112 H 0.00 0.64 0.32 -0.55 8.40 8.81 1fniA1 ALA 112 HA 0.01 0.01 0.58 -0.75 4.34 4.20 1fniA1 ALA 112 HB3 0.03 -0.01 0.01 -0.04 1.41 1.40 1fniA1 THR 113 H 0.01 0.13 0.08 -0.55 8.28 7.96 1fniA1 THR 113 HA 0.01 0.10 0.74 -0.75 4.39 4.49 1fniA1 THR 113 HB 0.01 -0.03 0.10 -0.04 4.32 4.36 1fniA1 THR 113 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 1fniA1 LEU 114 H 0.02 0.11 0.10 -0.55 8.37 8.05 1fniA1 LEU 114 HA 0.03 0.25 0.57 -0.75 4.35 4.45 1fniA1 LEU 114 HB2 0.03 -0.06 0.15 -0.04 1.64 1.72 1fniA1 LEU 114 HB3 0.03 0.03 0.07 -0.04 1.64 1.73 1fniA1 LEU 114 HG 0.04 -0.04 -0.01 -0.04 1.64 1.59 1fniA1 LEU 114 HD13 0.04 0.04 -0.39 -0.04 0.93 0.58 1fniA1 LEU 114 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.84 1fniA1 ASN 115 H 0.03 0.62 0.33 -0.55 8.53 8.96 1fniA1 ASN 115 HA 0.02 0.11 0.44 -0.75 4.76 4.57 1fniA1 ASN 115 HB2 0.01 -0.15 0.22 -0.04 2.88 2.92 1fniA1 ASN 115 HB3 0.01 0.17 -0.05 -0.04 2.79 2.87 1fniA1 ASN 115 HD21 0.01 0.08 -0.07 -0.04 7.03 7.01 1fniA1 ASN 115 HD22 0.01 0.02 -0.12 -0.04 7.74 7.61 1fniA1 SER 116 H 0.01 0.16 0.15 -0.55 8.46 8.23 1fniA1 SER 116 HA 0.02 0.13 0.34 -0.75 4.49 4.22 1fniA1 SER 116 HB2 0.01 0.05 0.08 -0.04 3.95 4.05 1fniA1 SER 116 HB3 0.01 -0.02 0.11 -0.04 3.93 3.99 1fniA1 ARG 117 H 0.01 0.01 -0.17 -0.55 8.46 7.76 1fniA1 ARG 117 HA 0.00 0.27 0.80 -0.75 4.34 4.66 1fniA1 ARG 117 HB2 0.02 0.04 0.01 -0.04 1.90 1.93 1fniA1 ARG 117 HB3 0.02 0.01 0.11 -0.04 1.80 1.90 1fniA1 ARG 117 HG2 0.00 0.09 -0.17 -0.04 1.67 1.55 1fniA1 ARG 117 HG3 0.01 -0.10 -0.02 -0.04 1.67 1.52 1fniA1 ARG 117 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 1fniA1 ARG 117 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.15 1fniA1 VAL 118 H 0.03 0.15 -0.42 -0.55 8.24 7.45 1fniA1 VAL 118 HA 0.04 0.37 0.94 -0.75 4.13 4.73 1fniA1 VAL 118 HB 0.03 -0.08 0.15 -0.04 2.12 2.18 1fniA1 VAL 118 HG13 0.05 -0.02 -0.14 -0.04 0.97 0.82 1fniA1 VAL 118 HG23 0.04 -0.04 -0.20 -0.04 0.95 0.71 1fniA1 ALA 119 H 0.07 0.59 -0.06 -0.55 8.40 8.46 1fniA1 ALA 119 HA 0.06 0.07 0.81 -0.75 4.34 4.52 1fniA1 ALA 119 HB3 0.07 0.03 -0.17 -0.04 1.41 1.30 1fniA1 THR 120 H 0.07 0.06 0.05 -0.55 8.28 7.92 1fniA1 THR 120 HA 0.10 0.30 0.67 -0.75 4.39 4.70 1fniA1 THR 120 HB 0.05 0.19 -0.07 -0.04 4.32 4.44 1fniA1 THR 120 HG23 0.07 -0.03 -0.28 -0.04 1.22 0.93 1fniA1 VAL 121 H 0.04 0.59 0.36 -0.55 8.24 8.69 1fniA1 VAL 121 HA -0.07 0.13 0.78 -0.75 4.13 4.22 1fniA1 VAL 121 HB -0.54 -0.03 0.04 -0.04 2.12 1.55 1fniA1 VAL 121 HG13 -0.14 0.04 -0.06 -0.04 0.97 0.76 1fniA1 VAL 121 HG23 -0.40 0.02 -0.10 -0.04 0.95 0.43 1fniA1 SER 122 H -0.06 0.20 0.13 -0.55 8.46 8.18 1fniA1 SER 122 HA -0.01 0.08 0.62 -0.75 4.49 4.42 1fniA1 SER 122 HB2 -0.01 -0.04 0.12 -0.04 3.95 3.98 1fniA1 SER 122 HB3 -0.03 0.17 0.21 -0.04 3.93 4.25 1fniA1 LEU 123 H -0.01 0.09 0.19 -0.55 8.37 8.10 1fniA1 LEU 123 HA -0.00 0.10 0.72 -0.75 4.35 4.41 1fniA1 LEU 123 HB2 0.00 -0.04 0.06 -0.04 1.64 1.62 1fniA1 LEU 123 HB3 0.02 0.05 0.03 -0.04 1.64 1.71 1fniA1 LEU 123 HG 0.00 0.04 0.06 -0.04 1.64 1.70 1fniA1 LEU 123 HD13 -0.00 -0.02 0.00 -0.04 0.93 0.87 1fniA1 LEU 123 HD23 0.03 0.00 -0.00 -0.04 0.89 0.88 1fniA1 PRO 124 HA -0.01 0.02 0.12 -0.51 4.44 4.07 1fniA1 PRO 124 HB2 0.01 -0.01 -0.15 -0.04 2.28 2.09 1fniA1 PRO 124 HB3 0.00 0.07 -0.01 -0.04 2.02 2.03 1fniA1 PRO 124 HG2 0.04 -0.08 -0.16 -0.04 2.03 1.79 1fniA1 PRO 124 HG3 0.03 0.23 0.00 -0.04 2.03 2.25 1fniA1 PRO 124 HD2 0.04 0.04 0.12 -0.04 3.68 3.84 1fniA1 PRO 124 HD3 0.02 0.28 0.26 -0.04 3.65 4.17 1fniA1 ARG 125 H -0.00 0.13 0.16 -0.55 8.46 8.19 1fniA1 ARG 125 HA 0.00 0.15 0.77 -0.75 4.34 4.50 1fniA1 ARG 125 HB2 -0.00 -0.02 0.08 -0.04 1.90 1.92 1fniA1 ARG 125 HB3 -0.00 -0.01 0.07 -0.04 1.80 1.81 1fniA1 ARG 125 HG2 -0.00 0.01 0.04 -0.04 1.67 1.67 1fniA1 ARG 125 HG3 -0.00 0.05 0.03 -0.04 1.67 1.70 1fniA1 ARG 125 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.17 1fniA1 ARG 125 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.18 1fniA1 SER 127 H -0.00 0.21 0.04 -0.55 8.46 8.16 1fniA1 SER 127 HA 0.00 0.13 0.36 -0.75 4.49 4.22 1fniA1 SER 127 HB2 -0.00 -0.08 0.16 -0.04 3.95 3.99 1fniA1 SER 127 HB3 -0.00 0.07 -0.07 -0.04 3.93 3.88 1fniA1 CYS 128 H -0.00 0.11 0.10 -0.55 8.50 8.16 1fniA1 CYS 128 HA 0.00 0.07 0.61 -0.75 4.58 4.51 1fniA1 CYS 128 HB2 -0.00 0.01 0.02 -0.04 2.97 2.96 1fniA1 CYS 128 HB3 0.00 0.01 0.10 -0.04 2.97 3.05 1fniA1 ALA 129 H -0.01 0.10 0.12 -0.55 8.40 8.06 1fniA1 ALA 129 HA -0.01 0.17 0.68 -0.75 4.34 4.42 1fniA1 ALA 129 HB3 -0.02 0.01 -0.00 -0.04 1.41 1.36 1fniA1 ALA 130 H -0.01 0.11 0.12 -0.55 8.40 8.07 1fniA1 ALA 130 HA -0.01 0.02 0.38 -0.75 4.34 3.97 1fniA1 ALA 130 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 1fniA1 ALA 132 H -0.01 0.06 0.14 -0.55 8.40 8.04 1fniA1 ALA 132 HA -0.03 0.12 0.44 -0.75 4.34 4.13 1fniA1 ALA 132 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.39 1fniA1 GLY 133 H -0.04 0.74 0.24 -0.55 8.43 8.83 1fniA1 GLY 133 HA2 -0.04 0.01 0.30 -0.51 4.01 3.78 1fniA1 GLY 133 HA3 -0.02 0.10 0.51 -0.51 4.01 4.09 1fniA1 THR 134 H -0.03 0.31 -0.22 -0.55 8.28 7.78 1fniA1 THR 134 HA -0.02 0.02 0.39 -0.75 4.39 4.02 1fniA1 THR 134 HB -0.04 -0.05 0.07 -0.04 4.32 4.26 1fniA1 THR 134 HG23 -0.03 0.03 -0.13 -0.04 1.22 1.05 1fniA1 GLU 135 H -0.02 0.09 0.22 -0.55 8.60 8.34 1fniA1 GLU 135 HA -0.04 0.12 0.55 -0.75 4.29 4.16 1fniA1 GLU 135 HB2 -0.00 0.04 0.09 -0.04 2.09 2.17 1fniA1 GLU 135 HB3 -0.00 -0.06 0.13 -0.04 1.99 2.01 1fniA1 GLU 135 HG2 0.01 0.08 -0.18 -0.04 2.34 2.21 1fniA1 GLU 135 HG3 0.02 -0.00 -0.08 -0.04 2.34 2.24 1fniA1 CYS 136 H -0.04 0.59 0.33 -0.55 8.50 8.82 1fniA1 CYS 136 HA -0.03 0.16 1.00 -0.75 4.58 4.95 1fniA1 CYS 136 HB2 -0.11 0.05 -0.12 -0.04 2.97 2.75 1fniA1 CYS 136 HB3 -0.08 -0.06 -0.20 -0.04 2.97 2.59 1fniA1 LEU 137 H -0.01 0.57 0.33 -0.55 8.37 8.72 1fniA1 LEU 137 HA 0.02 0.25 1.02 -0.75 4.35 4.88 1fniA1 LEU 137 HB2 0.05 -0.03 -0.00 -0.04 1.64 1.61 1fniA1 LEU 137 HB3 0.06 -0.03 0.19 -0.04 1.64 1.81 1fniA1 LEU 137 HG 0.01 0.06 -0.27 -0.04 1.64 1.40 1fniA1 LEU 137 HD13 0.04 0.01 -0.10 -0.04 0.93 0.85 1fniA1 LEU 137 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.84 1fniA1 ILE 138 H -0.02 0.87 0.39 -0.55 8.25 8.95 1fniA1 ILE 138 HA -0.01 0.34 1.00 -0.75 4.18 4.76 1fniA1 ILE 138 HB -0.01 -0.01 0.02 -0.04 1.89 1.86 1fniA1 ILE 138 HG12 -0.17 0.00 -0.13 -0.04 1.49 1.15 1fniA1 ILE 138 HG13 -0.09 -0.10 -0.38 -0.04 1.21 0.61 1fniA1 ILE 138 HG23 0.06 0.02 -0.11 -0.04 0.93 0.86 1fniA1 ILE 138 HD13 -0.09 -0.01 -0.23 -0.04 0.88 0.50 1fniA1 SER 139 H -0.01 0.38 0.28 -0.55 8.46 8.56 1fniA1 SER 139 HA -0.17 0.35 1.04 -0.75 4.49 4.96 1fniA1 SER 139 HB2 -0.28 0.00 0.12 -0.04 3.95 3.75 1fniA1 SER 139 HB3 -0.16 -0.04 -0.04 -0.04 3.93 3.64 1fniA1 GLY 140 H -0.35 0.53 0.39 -0.55 8.43 8.45 1fniA1 GLY 140 HA2 -0.28 0.04 0.38 -0.51 4.01 3.64 1fniA1 GLY 140 HA3 -0.06 0.07 0.64 -0.51 4.01 4.15 1fniA1 TRP 141 H 0.26 0.21 0.09 -0.55 7.97 7.99 1fniA1 TRP 141 HA -0.11 0.23 0.71 -0.75 4.62 4.69 1fniA1 TRP 141 HB2 -0.76 -0.02 0.05 -0.04 3.23 2.46 1fniA1 TRP 141 HB3 -0.31 0.10 0.13 -0.04 3.23 3.11 1fniA1 TRP 141 HD1 -0.15 0.12 -0.58 -0.04 7.22 6.56 1fniA1 TRP 141 HE1 -0.16 0.26 -0.06 -0.04 10.20 10.20 1fniA1 TRP 141 HE3 -0.10 0.04 0.01 -0.04 7.59 7.50 1fniA1 TRP 141 HZ2 -0.02 0.00 -0.36 -0.04 7.44 7.02 1fniA1 TRP 141 HZ3 0.01 0.17 -0.33 -0.04 7.13 6.94 1fniA1 TRP 141 HH2 -0.01 0.07 -0.23 -0.04 7.19 6.98 1fniA1 GLY 142 H 0.07 0.02 -0.46 -0.55 8.43 7.51 1fniA1 GLY 142 HA2 0.22 0.02 0.33 -0.51 4.01 4.07 1fniA1 GLY 142 HA3 0.07 -0.10 0.03 -0.51 4.01 3.50 1fniA1 ASN 143 H -0.28 0.46 0.14 -0.55 8.53 8.30 1fniA1 ASN 143 HA -0.75 0.04 0.34 -0.75 4.76 3.64 1fniA1 ASN 143 HB2 -0.57 0.01 0.11 -0.04 2.88 2.39 1fniA1 ASN 143 HB3 -0.18 -0.05 0.03 -0.04 2.79 2.54 1fniA1 ASN 143 HD21 -0.03 0.04 -0.03 -0.04 7.03 6.97 1fniA1 ASN 143 HD22 -0.04 -0.05 0.03 -0.04 7.74 7.64 1fniA1 THR 144 H -0.18 0.19 0.17 -0.55 8.28 7.91 1fniA1 THR 144 HA -0.07 0.50 0.58 -0.75 4.39 4.64 1fniA1 THR 144 HB -0.04 -0.13 0.17 -0.04 4.32 4.28 1fniA1 THR 144 HG23 -0.06 0.07 -0.02 -0.04 1.22 1.18 1fniA1 LYS 145 H -0.09 0.10 -0.13 -0.55 8.42 7.75 1fniA1 LYS 145 HA -0.02 0.23 0.84 -0.75 4.32 4.61 1fniA1 LYS 145 HB2 -0.02 0.04 -0.30 -0.04 1.87 1.54 1fniA1 LYS 145 HB3 -0.01 -0.05 -0.38 -0.04 1.79 1.30 1fniA1 LYS 145 HG2 -0.01 0.12 0.04 -0.04 1.46 1.57 1fniA1 LYS 145 HG3 -0.00 0.08 -0.10 -0.04 1.46 1.40 1fniA1 LYS 145 HD2 0.00 0.13 -0.22 -0.04 1.69 1.56 1fniA1 LYS 145 HD3 -0.00 -0.08 -0.24 -0.04 1.68 1.32 1fniA1 LYS 145 HE2 0.00 -0.52 0.15 -0.04 2.99 2.58 1fniA1 LYS 145 HE3 -0.00 0.19 0.04 -0.04 2.99 3.17 1fniA1 SER 146 H -0.01 -0.01 0.06 -0.55 8.46 7.95 1fniA1 SER 146 HA -0.01 0.22 0.79 -0.75 4.49 4.74 1fniA1 SER 146 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 1fniA1 SER 146 HB3 0.00 0.12 0.03 -0.04 3.93 4.05 1fniA1 SER 147 H 0.00 0.00 0.10 -0.55 8.46 8.02 1fniA1 SER 147 HA 0.01 0.18 0.33 -0.75 4.49 4.25 1fniA1 SER 147 HB2 0.01 0.02 0.13 -0.04 3.95 4.07 1fniA1 SER 147 HB3 0.01 0.05 0.13 -0.04 3.93 4.08 1fniA1 GLY 148 H 0.01 0.35 -0.81 -0.55 8.43 7.43 1fniA1 GLY 148 HA2 0.02 0.11 0.51 -0.51 4.01 4.13 1fniA1 GLY 148 HA3 0.01 -0.01 0.15 -0.51 4.01 3.65 1fniA1 SER 149 H 0.02 0.37 0.14 -0.55 8.46 8.45 1fniA1 SER 149 HA -0.01 -0.02 -0.07 -0.75 4.49 3.64 1fniA1 SER 149 HB2 0.10 -0.13 0.15 -0.04 3.95 4.03 1fniA1 SER 149 HB3 0.06 0.40 0.49 -0.04 3.93 4.84 1fniA1 SER 150 H -0.02 0.13 -0.06 -0.55 8.46 7.96 1fniA1 SER 150 HA 0.13 0.03 0.38 -0.75 4.49 4.27 1fniA1 SER 150 HB2 0.05 0.02 0.23 -0.04 3.95 4.21 1fniA1 SER 150 HB3 0.02 0.13 -0.15 -0.04 3.93 3.89 1fniA1 TYR 151 H 0.38 0.12 0.11 -0.55 8.29 8.35 1fniA1 TYR 151 HA 0.05 0.33 0.66 -0.75 4.56 4.85 1fniA1 TYR 151 HB2 0.04 -0.09 0.12 -0.04 3.06 3.09 1fniA1 TYR 151 HB3 0.06 0.19 -0.00 -0.04 2.98 3.19 1fniA1 TYR 151 HD2 0.09 0.05 0.00 -0.04 7.15 7.25 1fniA1 TYR 151 HE2 0.08 -0.00 -0.08 -0.04 6.85 6.81 1fniA1 PRO 152 HA 0.06 -0.02 0.37 -0.51 4.44 4.34 1fniA1 PRO 152 HB2 0.04 0.02 0.03 -0.04 2.28 2.33 1fniA1 PRO 152 HB3 0.01 -0.00 0.03 -0.04 2.02 2.02 1fniA1 PRO 152 HG2 0.11 -0.03 0.01 -0.04 2.03 2.08 1fniA1 PRO 152 HG3 -0.01 0.14 0.02 -0.04 2.03 2.13 1fniA1 PRO 152 HD2 0.12 0.35 0.04 -0.04 3.68 4.15 1fniA1 PRO 152 HD3 -0.03 0.26 0.22 -0.04 3.65 4.05 1fniA1 SER 153 H 0.05 0.10 0.17 -0.55 8.46 8.24 1fniA1 SER 153 HA 0.03 0.10 0.74 -0.75 4.49 4.60 1fniA1 SER 153 HB2 0.02 0.02 0.13 -0.04 3.95 4.07 1fniA1 SER 153 HB3 0.01 -0.10 -0.02 -0.04 3.93 3.78 1fniA1 LEU 154 H 0.04 0.07 -0.01 -0.55 8.37 7.92 1fniA1 LEU 154 HA -0.12 0.27 0.78 -0.75 4.35 4.53 1fniA1 LEU 154 HB2 -0.06 0.01 0.02 -0.04 1.64 1.57 1fniA1 LEU 154 HB3 -0.28 0.05 0.02 -0.04 1.64 1.39 1fniA1 LEU 154 HG -0.03 -0.26 -0.21 -0.04 1.64 1.10 1fniA1 LEU 154 HD13 0.01 0.00 0.01 -0.04 0.93 0.92 1fniA1 LEU 154 HD23 -0.07 0.01 -0.09 -0.04 0.89 0.70 1fniA1 LEU 155 H -0.27 0.26 0.20 -0.55 8.37 8.02 1fniA1 LEU 155 HA -1.12 0.08 0.38 -0.75 4.35 2.94 1fniA1 LEU 155 HB2 -0.54 0.08 0.13 -0.04 1.64 1.26 1fniA1 LEU 155 HB3 -0.10 -0.07 0.15 -0.04 1.64 1.58 1fniA1 LEU 155 HG -0.46 0.03 -0.16 -0.04 1.64 1.01 1fniA1 LEU 155 HD13 -1.62 0.01 -0.03 -0.04 0.93 -0.75 1fniA1 LEU 155 HD23 -0.30 -0.00 0.01 -0.04 0.89 0.56 1fniA1 GLN 156 H -0.45 0.47 0.33 -0.55 8.47 8.28 1fniA1 GLN 156 HA -0.23 0.12 1.01 -0.75 4.36 4.51 1fniA1 GLN 156 HB2 -0.18 0.11 0.12 -0.04 2.15 2.16 1fniA1 GLN 156 HB3 -0.17 -0.05 -0.00 -0.04 2.02 1.77 1fniA1 GLN 156 HG2 -0.14 0.11 -0.00 -0.04 2.40 2.32 1fniA1 GLN 156 HG3 -0.09 0.11 -0.01 -0.04 2.39 2.36 1fniA1 GLN 156 HE21 -0.03 -0.14 -0.12 -0.04 6.97 6.63 1fniA1 GLN 156 HE22 -0.07 0.25 -0.29 -0.04 7.69 7.54 1fniA1 CYS 157 H -0.49 0.69 0.39 -0.55 8.50 8.54 1fniA1 CYS 157 HA -0.28 0.31 1.01 -0.75 4.58 4.87 1fniA1 CYS 157 HB2 -1.13 0.05 -0.03 -0.04 2.97 1.83 1fniA1 CYS 157 HB3 -0.62 -0.04 -0.11 -0.04 2.97 2.15 1fniA1 LEU 158 H -0.12 0.43 0.26 -0.55 8.37 8.39 1fniA1 LEU 158 HA 0.03 0.10 0.81 -0.75 4.35 4.53 1fniA1 LEU 158 HB2 -0.02 0.09 -0.34 -0.04 1.64 1.33 1fniA1 LEU 158 HB3 -0.00 -0.06 -0.11 -0.04 1.64 1.43 1fniA1 LEU 158 HG 0.14 -0.01 -0.51 -0.04 1.64 1.22 1fniA1 LEU 158 HD13 0.11 0.00 -0.10 -0.04 0.93 0.91 1fniA1 LEU 158 HD23 0.13 -0.00 -0.34 -0.04 0.89 0.63 1fniA1 LYS 159 H 0.19 0.17 0.15 -0.55 8.42 8.38 1fniA1 LYS 159 HA 0.07 0.37 1.11 -0.75 4.32 5.11 1fniA1 LYS 159 HB2 0.14 -0.01 0.15 -0.04 1.87 2.11 1fniA1 LYS 159 HB3 0.10 -0.00 0.01 -0.04 1.79 1.85 1fniA1 LYS 159 HG2 0.09 0.07 0.00 -0.04 1.46 1.58 1fniA1 LYS 159 HG3 0.19 -0.09 -0.07 -0.04 1.46 1.45 1fniA1 LYS 159 HD2 0.07 0.00 -0.02 -0.04 1.69 1.71 1fniA1 LYS 159 HD3 0.06 -0.01 -0.03 -0.04 1.68 1.66 1fniA1 LYS 159 HE2 0.08 0.00 -0.07 -0.04 2.99 2.96 1fniA1 LYS 159 HE3 0.16 -0.01 -0.06 -0.04 2.99 3.03 1fniA1 ALA 160 H 0.00 0.55 0.27 -0.55 8.40 8.68 1fniA1 ALA 160 HA -0.07 0.18 0.67 -0.75 4.34 4.37 1fniA1 ALA 160 HB3 -0.13 0.00 -0.21 -0.04 1.41 1.03 1fniA1 PRO 161 HA -0.10 0.32 0.75 -0.51 4.44 4.89 1fniA1 PRO 161 HB2 -0.11 0.03 -0.15 -0.04 2.28 2.01 1fniA1 PRO 161 HB3 -0.09 0.06 -0.05 -0.04 2.02 1.90 1fniA1 PRO 161 HG2 -0.30 0.05 0.07 -0.04 2.03 1.81 1fniA1 PRO 161 HG3 -0.21 0.02 0.06 -0.04 2.03 1.87 1fniA1 PRO 161 HD2 -0.87 0.17 0.23 -0.04 3.68 3.17 1fniA1 PRO 161 HD3 -0.47 0.15 0.17 -0.04 3.65 3.46 1fniA1 VAL 162 H -0.09 0.60 0.19 -0.55 8.24 8.39 1fniA1 VAL 162 HA -0.10 0.14 0.76 -0.75 4.13 4.18 1fniA1 VAL 162 HB -0.05 -0.14 0.21 -0.04 2.12 2.09 1fniA1 VAL 162 HG13 -0.04 0.02 -0.16 -0.04 0.97 0.75 1fniA1 VAL 162 HG23 -0.07 0.03 -0.04 -0.04 0.95 0.83 1fniA1 LEU 163 H -0.06 0.65 0.29 -0.55 8.37 8.71 1fniA1 LEU 163 HA -0.05 0.07 0.68 -0.75 4.35 4.29 1fniA1 LEU 163 HB2 -0.02 0.01 -0.06 -0.04 1.64 1.53 1fniA1 LEU 163 HB3 -0.03 -0.09 -0.01 -0.04 1.64 1.47 1fniA1 LEU 163 HG -0.09 0.06 -0.20 -0.04 1.64 1.37 1fniA1 LEU 163 HD13 -0.03 -0.02 -0.33 -0.04 0.93 0.51 1fniA1 LEU 163 HD23 -0.10 0.03 -0.12 -0.04 0.89 0.67 1fniA1 SER 164 H -0.02 0.11 0.15 -0.55 8.46 8.16 1fniA1 SER 164 HA -0.01 0.13 0.53 -0.75 4.49 4.39 1fniA1 SER 164 HB2 -0.00 0.02 0.17 -0.04 3.95 4.10 1fniA1 SER 164 HB3 -0.01 0.11 0.17 -0.04 3.93 4.15 1fniA1 ASN 165 H 0.00 0.19 0.20 -0.55 8.53 8.38 1fniA1 ASN 165 HA 0.02 0.13 0.45 -0.75 4.76 4.61 1fniA1 ASN 165 HB2 0.01 0.09 0.17 -0.04 2.88 3.11 1fniA1 ASN 165 HB3 0.01 -0.06 0.18 -0.04 2.79 2.88 1fniA1 ASN 165 HD21 0.02 0.05 -0.09 -0.04 7.03 6.97 1fniA1 ASN 165 HD22 0.01 -0.06 -0.16 -0.04 7.74 7.49 1fniA1 SER 166 H 0.01 0.08 -0.13 -0.55 8.46 7.87 1fniA1 SER 166 HA 0.01 0.12 0.46 -0.75 4.49 4.33 1fniA1 SER 166 HB2 0.00 -0.05 0.04 -0.04 3.95 3.90 1fniA1 SER 166 HB3 0.00 0.08 -0.03 -0.04 3.93 3.95 1fniA1 SER 167 H 0.00 0.10 -0.23 -0.55 8.46 7.78 1fniA1 SER 167 HA -0.00 0.12 0.41 -0.75 4.49 4.26 1fniA1 SER 167 HB2 -0.00 0.05 -0.04 -0.04 3.95 3.91 1fniA1 SER 167 HB3 -0.01 0.05 0.02 -0.04 3.93 3.95 1fniA1 CYS 168 H 0.02 0.30 -0.35 -0.55 8.50 7.93 1fniA1 CYS 168 HA 0.07 0.11 0.47 -0.75 4.58 4.47 1fniA1 CYS 168 HB2 0.02 0.01 -0.02 -0.04 2.97 2.95 1fniA1 CYS 168 HB3 0.04 0.11 0.12 -0.04 2.97 3.19 1fniA1 LYS 169 H 0.04 0.59 0.01 -0.55 8.42 8.51 1fniA1 LYS 169 HA 0.11 0.06 0.36 -0.75 4.32 4.10 1fniA1 LYS 169 HB2 0.04 0.02 0.11 -0.04 1.87 1.99 1fniA1 LYS 169 HB3 0.05 -0.06 0.00 -0.04 1.79 1.74 1fniA1 LYS 169 HG2 0.07 -0.02 0.03 -0.04 1.46 1.50 1fniA1 LYS 169 HG3 0.05 0.04 0.05 -0.04 1.46 1.56 1fniA1 LYS 169 HD2 0.03 -0.06 -0.07 -0.04 1.69 1.55 1fniA1 LYS 169 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 1fniA1 LYS 169 HE2 0.04 0.04 0.01 -0.04 2.99 3.04 1fniA1 LYS 169 HE3 0.04 0.05 -0.07 -0.04 2.99 2.97 1fniA1 SER 170 H 0.02 0.53 -0.19 -0.55 8.46 8.28 1fniA1 SER 170 HA 0.00 0.03 0.49 -0.75 4.49 4.27 1fniA1 SER 170 HB2 -0.01 -0.04 0.08 -0.04 3.95 3.94 1fniA1 SER 170 HB3 0.00 0.01 0.12 -0.04 3.93 4.02 1fniA1 SER 171 H -0.01 0.19 -0.59 -0.55 8.46 7.50 1fniA1 SER 171 HA -0.18 0.06 0.42 -0.75 4.49 4.03 1fniA1 SER 171 HB2 -0.05 0.11 0.12 -0.04 3.95 4.08 1fniA1 SER 171 HB3 -0.57 0.00 0.03 -0.04 3.93 3.35 1fniA1 TYR 172 H 0.09 0.19 -0.43 -0.55 8.29 7.59 1fniA1 TYR 172 HA 0.06 0.20 0.80 -0.75 4.56 4.87 1fniA1 TYR 172 HB2 0.10 -0.04 0.02 -0.04 3.06 3.10 1fniA1 TYR 172 HB3 0.26 -0.06 0.01 -0.04 2.98 3.15 1fniA1 TYR 172 HD2 0.09 0.04 -0.08 -0.04 7.15 7.16 1fniA1 TYR 172 HE2 0.03 -0.01 -0.10 -0.04 6.85 6.73 1fniA1 PRO 173 HA 0.06 0.02 0.33 -0.51 4.44 4.34 1fniA1 PRO 173 HB2 0.03 -0.02 0.06 -0.04 2.28 2.30 1fniA1 PRO 173 HB3 0.02 -0.04 0.09 -0.04 2.02 2.05 1fniA1 PRO 173 HG2 -0.00 -0.02 0.05 -0.04 2.03 2.02 1fniA1 PRO 173 HG3 0.00 0.11 0.06 -0.04 2.03 2.16 1fniA1 PRO 173 HD2 0.02 0.07 0.02 -0.04 3.68 3.76 1fniA1 PRO 173 HD3 -0.02 0.30 -0.53 -0.04 3.65 3.36 1fniA1 GLY 174 H 0.06 0.08 0.22 -0.55 8.43 8.25 1fniA1 GLY 174 HA2 0.04 -0.04 0.37 -0.51 4.01 3.87 1fniA1 GLY 174 HA3 0.04 0.09 0.39 -0.51 4.01 4.01 1fniA1 GLN 175 H 0.14 0.54 -0.08 -0.55 8.47 8.52 1fniA1 GLN 175 HA 0.05 0.18 0.99 -0.75 4.36 4.82 1fniA1 GLN 175 HB2 0.24 0.14 -0.14 -0.04 2.15 2.34 1fniA1 GLN 175 HB3 0.22 -0.05 -0.02 -0.04 2.02 2.13 1fniA1 GLN 175 HG2 -0.09 -0.04 0.00 -0.04 2.40 2.22 1fniA1 GLN 175 HG3 0.00 0.10 -0.14 -0.04 2.39 2.31 1fniA1 GLN 175 HE21 0.07 -0.04 -0.08 -0.04 6.97 6.88 1fniA1 GLN 175 HE22 0.09 0.03 -0.31 -0.04 7.69 7.46 1fniA1 ILE 176 H 0.13 0.07 0.02 -0.55 8.25 7.93 1fniA1 ILE 176 HA 0.20 0.12 0.83 -0.75 4.18 4.57 1fniA1 ILE 176 HB 0.10 -0.07 0.09 -0.04 1.89 1.97 1fniA1 ILE 176 HG12 0.21 0.05 -0.07 -0.04 1.49 1.64 1fniA1 ILE 176 HG13 0.14 -0.01 -0.30 -0.04 1.21 0.99 1fniA1 ILE 176 HG23 0.07 -0.01 -0.17 -0.04 0.93 0.78 1fniA1 ILE 176 HD13 0.04 0.03 -0.20 -0.04 0.88 0.71 1fniA1 THR 177 H 0.12 0.16 0.05 -0.55 8.28 8.07 1fniA1 THR 177 HA 0.04 0.22 0.76 -0.75 4.39 4.66 1fniA1 THR 177 HB 0.02 -0.06 0.13 -0.04 4.32 4.37 1fniA1 THR 177 HG23 0.02 0.06 -0.10 -0.04 1.22 1.17 1fniA1 GLY 178 H 0.02 0.16 0.14 -0.55 8.43 8.20 1fniA1 GLY 178 HA2 0.02 0.15 0.42 -0.51 4.01 4.09 1fniA1 GLY 178 HA3 0.00 0.04 0.39 -0.51 4.01 3.92 1fniA1 ASN 179 H 0.05 0.01 -0.43 -0.55 8.53 7.61 1fniA1 ASN 179 HA 0.05 0.22 0.85 -0.75 4.76 5.13 1fniA1 ASN 179 HB2 0.10 -0.05 0.07 -0.04 2.88 2.96 1fniA1 ASN 179 HB3 0.24 -0.04 0.22 -0.04 2.79 3.18 1fniA1 ASN 179 HD21 -0.04 0.07 -0.04 -0.04 7.03 6.99 1fniA1 ASN 179 HD22 0.02 -0.05 -0.00 -0.04 7.74 7.67 1fniA1 MET 180 H 0.07 0.44 -0.26 -0.55 8.47 8.17 1fniA1 MET 180 HA 0.10 0.30 1.04 -0.75 4.52 5.21 1fniA1 MET 180 HB2 0.10 0.05 0.06 -0.04 2.15 2.32 1fniA1 MET 180 HB3 0.07 0.05 -0.01 -0.04 2.03 2.09 1fniA1 MET 180 HG2 0.23 0.08 -0.12 -0.04 2.63 2.78 1fniA1 MET 180 HG3 0.15 -0.24 -0.40 -0.04 2.56 2.04 1fniA1 MET 180 HE3 0.13 0.03 -0.15 -0.04 2.10 2.07 1fniA1 ILE 181 H 0.08 0.60 0.31 -0.55 8.25 8.68 1fniA1 ILE 181 HA 0.03 0.16 0.76 -0.75 4.18 4.38 1fniA1 ILE 181 HB 0.01 0.08 -0.01 -0.04 1.89 1.93 1fniA1 ILE 181 HG12 0.07 0.01 -0.14 -0.04 1.49 1.39 1fniA1 ILE 181 HG13 0.10 -0.05 -0.14 -0.04 1.21 1.07 1fniA1 ILE 181 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.79 1fniA1 ILE 181 HD13 -0.02 -0.01 -0.18 -0.04 0.88 0.64 1fniA1 CYS 182 H 0.01 0.14 0.09 -0.55 8.50 8.20 1fniA1 CYS 182 HA 0.05 0.37 1.04 -0.75 4.58 5.29 1fniA1 CYS 182 HB2 0.01 -0.10 0.03 -0.04 2.97 2.87 1fniA1 CYS 182 HB3 0.02 0.02 -0.15 -0.04 2.97 2.82 1fniA1 VAL 183 H 0.19 0.62 0.15 -0.55 8.24 8.64 1fniA1 VAL 183 HA -0.12 0.21 0.85 -0.75 4.13 4.32 1fniA1 VAL 183 HB -0.61 -0.03 -0.08 -0.04 2.12 1.36 1fniA1 VAL 183 HG13 -0.25 -0.00 -0.42 -0.04 0.97 0.26 1fniA1 VAL 183 HG23 -0.25 -0.03 -0.36 -0.04 0.95 0.27 1fniA1 GLY 184 H -0.26 0.56 0.16 -0.55 8.43 8.35 1fniA1 GLY 184 HA2 -0.23 0.07 0.21 -0.51 4.01 3.55 1fniA1 GLY 184 HA3 -0.03 0.10 0.89 -0.51 4.01 4.46 1fniA1 PHE 184 H 0.13 0.30 0.18 -0.55 8.34 8.40 1fniA1 PHE 184 HA 0.01 0.16 0.91 -0.75 4.62 4.94 1fniA1 PHE 184 HB2 0.01 0.06 0.08 -0.04 3.15 3.26 1fniA1 PHE 184 HB3 0.01 -0.07 0.03 -0.04 3.06 2.99 1fniA1 PHE 184 HD2 0.01 0.03 -0.00 -0.04 7.28 7.28 1fniA1 PHE 184 HE2 0.01 0.02 -0.03 -0.04 7.38 7.33 1fniA1 PHE 184 HZ 0.01 0.16 0.11 -0.04 7.32 7.56 1fniA1 LEU 185 H 0.09 0.20 0.13 -0.55 8.37 8.24 1fniA1 LEU 185 HA 0.04 0.14 0.32 -0.75 4.35 4.11 1fniA1 LEU 185 HB2 0.03 0.02 0.09 -0.04 1.64 1.74 1fniA1 LEU 185 HB3 0.01 0.04 0.15 -0.04 1.64 1.79 1fniA1 LEU 185 HG 0.01 -0.04 0.00 -0.04 1.64 1.56 1fniA1 LEU 185 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 1fniA1 LEU 185 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.76 1fniA1 GLN 186 H 0.12 0.05 -0.22 -0.55 8.47 7.87 1fniA1 GLN 186 HA 0.03 0.10 0.55 -0.75 4.36 4.29 1fniA1 GLN 186 HB2 0.03 0.14 -0.04 -0.04 2.15 2.24 1fniA1 GLN 186 HB3 0.02 0.02 0.12 -0.04 2.02 2.14 1fniA1 GLN 186 HG2 0.04 0.04 0.02 -0.04 2.40 2.47 1fniA1 GLN 186 HG3 0.05 -0.07 0.00 -0.04 2.39 2.33 1fniA1 GLN 186 HE21 0.18 0.02 0.02 -0.04 6.97 7.15 1fniA1 GLN 186 HE22 0.03 0.05 0.00 -0.04 7.69 7.73 1fniA1 GLY 187 H 0.10 0.22 -0.53 -0.55 8.43 7.67 1fniA1 GLY 187 HA2 0.07 0.04 -0.14 -0.51 4.01 3.48 1fniA1 GLY 187 HA3 0.04 0.09 0.09 -0.51 4.01 3.72 1fniA1 GLY 188 H 0.03 0.52 0.15 -0.55 8.43 8.59 1fniA1 GLY 188 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.82 1fniA1 GLY 188 HA3 -0.03 0.13 0.36 -0.51 4.01 3.96 1fniA1 LYS 188 H 0.06 0.08 -0.56 -0.55 8.42 7.45 1fniA1 LYS 188 HA 0.02 0.49 0.89 -0.75 4.32 4.96 1fniA1 LYS 188 HB2 -0.01 -0.13 0.02 -0.04 1.87 1.71 1fniA1 LYS 188 HB3 0.10 0.01 -0.11 -0.04 1.79 1.76 1fniA1 LYS 188 HG2 -0.10 0.26 0.04 -0.04 1.46 1.61 1fniA1 LYS 188 HG3 -0.20 -0.07 -0.33 -0.04 1.46 0.82 1fniA1 LYS 188 HD2 -1.30 -0.10 -0.03 -0.04 1.69 0.22 1fniA1 LYS 188 HD3 -0.36 0.03 -0.00 -0.04 1.68 1.30 1fniA1 LYS 188 HE2 -0.17 0.13 0.04 -0.04 2.99 2.96 1fniA1 LYS 188 HE3 -0.32 -0.05 -0.01 -0.04 2.99 2.57 1fniA1 ASP 189 H 0.06 0.60 0.19 -0.55 8.40 8.71 1fniA1 ASP 189 HA 0.13 0.06 0.68 -0.75 4.63 4.74 1fniA1 ASP 189 HB2 0.09 -0.05 -0.58 -0.04 2.71 2.13 1fniA1 ASP 189 HB3 0.05 0.03 -0.24 -0.04 2.70 2.51 1fniA1 SER 190 H 0.11 0.08 0.13 -0.55 8.46 8.23 1fniA1 SER 190 HA 0.04 0.22 0.71 -0.75 4.49 4.71 1fniA1 SER 190 HB2 0.09 -0.00 0.00 -0.04 3.95 4.00 1fniA1 SER 190 HB3 0.15 0.02 -0.05 -0.04 3.93 4.01 1fniA1 CYS 191 H 0.04 0.22 0.09 -0.55 8.50 8.29 1fniA1 CYS 191 HA 0.03 0.17 0.66 -0.75 4.58 4.68 1fniA1 CYS 191 HB2 -0.01 0.04 -0.45 -0.04 2.97 2.51 1fniA1 CYS 191 HB3 -0.03 0.15 -0.13 -0.04 2.97 2.92 1fniA1 GLN 192 H 0.05 0.18 0.09 -0.55 8.47 8.24 1fniA1 GLN 192 HA 0.14 0.02 0.52 -0.75 4.36 4.29 1fniA1 GLN 192 HB2 0.13 -0.01 0.16 -0.04 2.15 2.38 1fniA1 GLN 192 HB3 0.23 0.08 0.00 -0.04 2.02 2.29 1fniA1 GLN 192 HG2 0.11 0.05 0.06 -0.04 2.40 2.57 1fniA1 GLN 192 HG3 0.12 0.04 0.09 -0.04 2.39 2.60 1fniA1 GLN 192 HE21 0.05 0.05 -0.05 -0.04 6.97 6.98 1fniA1 GLN 192 HE22 0.07 0.05 -0.00 -0.04 7.69 7.76 1fniA1 GLY 193 H 0.20 0.17 0.23 -0.55 8.43 8.48 1fniA1 GLY 193 HA2 0.24 0.25 0.31 -0.51 4.01 4.30 1fniA1 GLY 193 HA3 0.40 0.17 0.70 -0.51 4.01 4.76 1fniA1 ASP 194 H 0.14 0.56 -0.22 -0.55 8.40 8.33 1fniA1 ASP 194 HA 0.16 0.08 0.82 -0.75 4.63 4.94 1fniA1 ASP 194 HB2 0.08 0.07 0.09 -0.04 2.71 2.91 1fniA1 ASP 194 HB3 0.08 0.00 0.05 -0.04 2.70 2.80 1fniA1 SER 195 H 0.14 -0.01 -0.02 -0.55 8.46 8.03 1fniA1 SER 195 HA 0.12 0.07 0.20 -0.75 4.49 4.12 1fniA1 SER 195 HB2 0.09 0.01 0.08 -0.04 3.95 4.09 1fniA1 SER 195 HB3 -0.02 0.05 -0.00 -0.04 3.93 3.91 1fniA1 GLY 196 H 0.05 0.62 0.31 -0.55 8.43 8.86 1fniA1 GLY 196 HA2 -0.00 -0.11 0.42 -0.51 4.01 3.81 1fniA1 GLY 196 HA3 -0.03 0.21 0.69 -0.51 4.01 4.38 1fniA1 GLY 197 H 0.08 0.40 -0.22 -0.55 8.43 8.15 1fniA1 GLY 197 HA2 0.09 0.07 0.41 -0.51 4.01 4.07 1fniA1 GLY 197 HA3 0.09 0.17 0.42 -0.51 4.01 4.19 1fniA1 PRO 198 HA 0.07 0.18 0.49 -0.51 4.44 4.66 1fniA1 PRO 198 HB2 0.11 -0.02 -0.11 -0.04 2.28 2.22 1fniA1 PRO 198 HB3 0.11 0.03 0.03 -0.04 2.02 2.15 1fniA1 PRO 198 HG2 0.18 -0.03 0.14 -0.04 2.03 2.27 1fniA1 PRO 198 HG3 0.31 0.04 0.07 -0.04 2.03 2.42 1fniA1 PRO 198 HD2 0.07 0.21 0.32 -0.04 3.68 4.23 1fniA1 PRO 198 HD3 0.12 0.24 0.22 -0.04 3.65 4.19 1fniA1 VAL 199 H 0.01 0.52 0.26 -0.55 8.24 8.49 1fniA1 VAL 199 HA -0.06 0.31 0.73 -0.75 4.13 4.36 1fniA1 VAL 199 HB -0.11 -0.20 0.20 -0.04 2.12 1.97 1fniA1 VAL 199 HG13 -0.23 -0.00 -0.26 -0.04 0.97 0.43 1fniA1 VAL 199 HG23 -0.36 0.02 -0.29 -0.04 0.95 0.28 1fniA1 VAL 200 H -0.02 0.61 0.21 -0.55 8.24 8.49 1fniA1 VAL 200 HA -0.08 0.30 0.97 -0.75 4.13 4.57 1fniA1 VAL 200 HB 0.02 0.03 0.13 -0.04 2.12 2.26 1fniA1 VAL 200 HG13 -0.10 -0.02 -0.30 -0.04 0.97 0.51 1fniA1 VAL 200 HG23 -0.35 -0.00 -0.23 -0.04 0.95 0.33 1fniA1 CYS 201 H -0.05 0.73 0.29 -0.55 8.50 8.93 1fniA1 CYS 201 HA -0.03 0.23 1.10 -0.75 4.58 5.12 1fniA1 CYS 201 HB2 -0.03 -0.01 0.06 -0.04 2.97 2.95 1fniA1 CYS 201 HB3 -0.04 0.13 -0.06 -0.04 2.97 2.96 1fniA1 ASN 202 H -0.01 0.24 0.17 -0.55 8.53 8.38 1fniA1 ASN 202 HA -0.01 0.05 0.35 -0.75 4.76 4.40 1fniA1 ASN 202 HB2 -0.02 0.14 -0.11 -0.04 2.88 2.86 1fniA1 ASN 202 HB3 -0.01 0.02 0.24 -0.04 2.79 3.00 1fniA1 ASN 202 HD21 -0.01 -0.01 0.00 -0.04 7.03 6.97 1fniA1 ASN 202 HD22 -0.01 0.01 -0.09 -0.04 7.74 7.61 1fniA1 GLY 203 H -0.02 0.06 -0.27 -0.55 8.43 7.65 1fniA1 GLY 203 HA2 -0.02 0.00 0.23 -0.51 4.01 3.71 1fniA1 GLY 203 HA3 -0.01 0.12 0.32 -0.51 4.01 3.92 1fniA1 GLN 204 H -0.05 0.19 -0.38 -0.55 8.47 7.68 1fniA1 GLN 204 HA -0.06 0.32 0.82 -0.75 4.36 4.69 1fniA1 GLN 204 HB2 -0.03 0.09 -0.01 -0.04 2.15 2.16 1fniA1 GLN 204 HB3 -0.02 -0.04 -0.21 -0.04 2.02 1.71 1fniA1 GLN 204 HG2 -0.02 0.11 -0.18 -0.04 2.40 2.27 1fniA1 GLN 204 HG3 -0.02 0.06 -0.40 -0.04 2.39 1.99 1fniA1 GLN 204 HE21 -0.01 -0.08 0.01 -0.04 6.97 6.85 1fniA1 GLN 204 HE22 -0.01 0.37 0.06 -0.04 7.69 8.06 1fniA1 LEU 209 H -0.07 0.76 0.21 -0.55 8.37 8.72 1fniA1 LEU 209 HA -0.08 0.09 0.81 -0.75 4.35 4.41 1fniA1 LEU 209 HB2 -0.11 0.01 0.03 -0.04 1.64 1.53 1fniA1 LEU 209 HB3 -0.03 0.01 0.17 -0.04 1.64 1.75 1fniA1 LEU 209 HG 0.01 -0.06 -0.28 -0.04 1.64 1.27 1fniA1 LEU 209 HD13 -0.03 0.03 -0.00 -0.04 0.93 0.89 1fniA1 LEU 209 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.78 1fniA1 GLN 210 H -0.04 0.54 0.45 -0.55 8.47 8.87 1fniA1 GLN 210 HA 0.01 0.16 0.95 -0.75 4.36 4.72 1fniA1 GLN 210 HB2 -0.04 0.05 -0.02 -0.04 2.15 2.10 1fniA1 GLN 210 HB3 -0.01 -0.10 0.02 -0.04 2.02 1.88 1fniA1 GLN 210 HG2 -0.03 0.08 -0.24 -0.04 2.40 2.18 1fniA1 GLN 210 HG3 -0.03 -0.01 -0.04 -0.04 2.39 2.27 1fniA1 GLN 210 HE21 -0.01 0.46 0.02 -0.04 6.97 7.40 1fniA1 GLN 210 HE22 -0.02 0.03 -0.09 -0.04 7.69 7.58 1fniA1 GLY 211 H -0.02 0.35 0.29 -0.55 8.43 8.51 1fniA1 GLY 211 HA2 0.08 0.47 0.92 -0.51 4.01 4.96 1fniA1 GLY 211 HA3 0.00 -0.02 0.24 -0.51 4.01 3.72 1fniA1 ILE 212 H 0.15 0.30 0.22 -0.55 8.25 8.37 1fniA1 ILE 212 HA 0.11 0.39 0.66 -0.75 4.18 4.60 1fniA1 ILE 212 HB 0.07 -0.13 0.14 -0.04 1.89 1.93 1fniA1 ILE 212 HG12 0.06 0.11 -0.14 -0.04 1.49 1.47 1fniA1 ILE 212 HG13 0.06 -0.10 -0.43 -0.04 1.21 0.70 1fniA1 ILE 212 HG23 0.05 0.08 -0.23 -0.04 0.93 0.79 1fniA1 ILE 212 HD13 -0.00 0.02 -0.06 -0.04 0.88 0.79 1fniA1 VAL 213 H 0.17 0.61 0.01 -0.55 8.24 8.48 1fniA1 VAL 213 HA 0.02 0.05 0.42 -0.75 4.13 3.87 1fniA1 VAL 213 HB 0.11 -0.18 0.06 -0.04 2.12 2.07 1fniA1 VAL 213 HG13 0.03 -0.01 -0.33 -0.04 0.97 0.62 1fniA1 VAL 213 HG23 0.24 0.07 -0.14 -0.04 0.95 1.07 1fniA1 SER 214 H -0.30 0.31 0.36 -0.55 8.46 8.28 1fniA1 SER 214 HA 0.27 0.10 1.07 -0.75 4.49 5.17 1fniA1 SER 214 HB2 0.12 -0.07 0.04 -0.04 3.95 4.00 1fniA1 SER 214 HB3 0.05 0.11 0.15 -0.04 3.93 4.20 1fniA1 TRP 215 H -0.31 0.54 0.36 -0.55 7.97 8.01 1fniA1 TRP 215 HA -0.12 0.14 0.70 -0.75 4.62 4.58 1fniA1 TRP 215 HB2 -0.12 0.01 0.17 -0.04 3.23 3.25 1fniA1 TRP 215 HB3 -0.14 0.06 -0.29 -0.04 3.23 2.82 1fniA1 TRP 215 HD1 -0.07 -0.09 -0.13 -0.04 7.22 6.88 1fniA1 TRP 215 HE1 -0.09 -0.03 -0.08 -0.04 10.20 9.95 1fniA1 TRP 215 HE3 -0.12 0.03 -0.07 -0.04 7.59 7.39 1fniA1 TRP 215 HZ2 -0.19 0.06 -0.08 -0.04 7.44 7.20 1fniA1 TRP 215 HZ3 -0.20 0.01 -0.15 -0.04 7.13 6.74 1fniA1 TRP 215 HH2 -0.36 -0.00 -0.13 -0.04 7.19 6.66 1fniA1 GLY 216 H 0.42 0.37 0.25 -0.55 8.43 8.93 1fniA1 GLY 216 HA2 -0.32 0.08 0.42 -0.51 4.01 3.68 1fniA1 GLY 216 HA3 -0.02 0.13 0.25 -0.51 4.01 3.85 1fniA1 TYR 217 H 0.46 0.23 0.03 -0.55 8.29 8.46 1fniA1 TYR 217 HA 0.19 0.09 0.87 -0.75 4.56 4.96 1fniA1 TYR 217 HB2 0.35 0.03 0.09 -0.04 3.06 3.49 1fniA1 TYR 217 HB3 0.18 0.03 0.18 -0.04 2.98 3.33 1fniA1 TYR 217 HD2 0.10 0.01 0.00 -0.04 7.15 7.22 1fniA1 TYR 217 HE2 0.05 -0.02 -0.02 -0.04 6.85 6.82 1fniA1 GLY 219 H -0.15 0.12 -0.00 -0.55 8.43 7.86 1fniA1 GLY 219 HA2 -0.10 -0.00 0.25 -0.51 4.01 3.65 1fniA1 GLY 219 HA3 -0.13 0.06 0.40 -0.51 4.01 3.82 1fniA1 CYS 220 H -0.01 0.20 0.12 -0.55 8.50 8.27 1fniA1 CYS 220 HA 0.03 0.20 0.55 -0.75 4.58 4.61 1fniA1 CYS 220 HB2 0.00 -0.01 -0.08 -0.04 2.97 2.84 1fniA1 CYS 220 HB3 0.01 0.12 -0.18 -0.04 2.97 2.88 1fniA1 ALA 221 H 0.06 0.25 -0.03 -0.55 8.40 8.13 1fniA1 ALA 221 HA 0.06 0.04 0.07 -0.75 4.34 3.76 1fniA1 ALA 221 HB3 0.03 0.03 -0.25 -0.04 1.41 1.17 1fniA1 GLN 221 H 0.07 0.15 -0.38 -0.55 8.47 7.76 1fniA1 GLN 221 HA 0.05 0.05 0.55 -0.75 4.36 4.25 1fniA1 GLN 221 HB2 0.12 0.09 -0.01 -0.04 2.15 2.30 1fniA1 GLN 221 HB3 0.10 0.07 -0.01 -0.04 2.02 2.13 1fniA1 GLN 221 HG2 0.06 -0.02 -0.05 -0.04 2.40 2.34 1fniA1 GLN 221 HG3 0.06 -0.06 -0.13 -0.04 2.39 2.22 1fniA1 GLN 221 HE21 -0.12 -0.02 -0.11 -0.04 6.97 6.68 1fniA1 GLN 221 HE22 -0.06 -0.11 -0.03 -0.04 7.69 7.44 1fniA1 LYS 222 H 0.03 0.11 0.09 -0.55 8.42 8.10 1fniA1 LYS 222 HA 0.03 0.05 0.34 -0.75 4.32 3.99 1fniA1 LYS 222 HB2 0.02 0.07 0.07 -0.04 1.87 1.99 1fniA1 LYS 222 HB3 0.02 -0.05 0.12 -0.04 1.79 1.84 1fniA1 LYS 222 HG2 0.00 0.05 -0.24 -0.04 1.46 1.24 1fniA1 LYS 222 HG3 0.01 -0.00 0.03 -0.04 1.46 1.46 1fniA1 LYS 222 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1fniA1 LYS 222 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 1fniA1 LYS 222 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 1fniA1 LYS 222 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1fniA1 ASN 223 H 0.01 0.68 0.32 -0.55 8.53 9.00 1fniA1 ASN 223 HA -0.02 -0.08 0.40 -0.75 4.76 4.30 1fniA1 ASN 223 HB2 -0.04 0.12 -0.28 -0.04 2.88 2.64 1fniA1 ASN 223 HB3 -0.07 0.02 0.19 -0.04 2.79 2.88 1fniA1 ASN 223 HD21 -0.01 -0.07 0.01 -0.04 7.03 6.92 1fniA1 ASN 223 HD22 -0.03 0.00 0.09 -0.04 7.74 7.76 1fniA1 LYS 224 H 0.01 0.37 -0.52 -0.55 8.42 7.73 1fniA1 LYS 224 HA -0.23 0.20 0.78 -0.75 4.32 4.32 1fniA1 LYS 224 HB2 0.11 -0.05 0.04 -0.04 1.87 1.92 1fniA1 LYS 224 HB3 0.18 -0.13 0.15 -0.04 1.79 1.95 1fniA1 LYS 224 HG2 -0.04 0.10 -0.35 -0.04 1.46 1.14 1fniA1 LYS 224 HG3 0.16 -0.09 -0.03 -0.04 1.46 1.46 1fniA1 LYS 224 HD2 -0.22 -0.14 0.06 -0.04 1.69 1.34 1fniA1 LYS 224 HD3 -0.47 0.27 0.16 -0.04 1.68 1.61 1fniA1 LYS 224 HE2 -0.22 0.02 0.03 -0.04 2.99 2.78 1fniA1 LYS 224 HE3 -0.31 -0.12 0.01 -0.04 2.99 2.52 1fniA1 PRO 225 HA 0.08 0.02 0.49 -0.51 4.44 4.51 1fniA1 PRO 225 HB2 0.05 0.11 -0.21 -0.04 2.28 2.19 1fniA1 PRO 225 HB3 0.04 -0.10 -0.17 -0.04 2.02 1.75 1fniA1 PRO 225 HG2 0.12 0.05 -0.14 -0.04 2.03 2.02 1fniA1 PRO 225 HG3 0.03 -0.02 -0.17 -0.04 2.03 1.82 1fniA1 PRO 225 HD2 -0.07 0.22 -0.05 -0.04 3.68 3.74 1fniA1 PRO 225 HD3 -0.02 0.03 -0.31 -0.04 3.65 3.31 1fniA1 GLY 226 H 0.09 0.08 0.26 -0.55 8.43 8.30 1fniA1 GLY 226 HA2 -0.18 0.15 0.53 -0.51 4.01 3.99 1fniA1 GLY 226 HA3 -0.08 -0.07 0.37 -0.51 4.01 3.72 1fniA1 VAL 227 H -0.70 0.70 0.41 -0.55 8.24 8.10 1fniA1 VAL 227 HA -0.30 0.22 1.03 -0.75 4.13 4.33 1fniA1 VAL 227 HB -2.08 -0.09 0.03 -0.04 2.12 -0.06 1fniA1 VAL 227 HG13 -0.35 -0.00 -0.10 -0.04 0.97 0.48 1fniA1 VAL 227 HG23 -1.46 0.03 -0.16 -0.04 0.95 -0.68 1fniA1 TYR 228 H -0.00 0.64 0.38 -0.55 8.29 8.76 1fniA1 TYR 228 HA -0.02 0.17 1.07 -0.75 4.56 5.03 1fniA1 TYR 228 HB2 -0.03 -0.01 -0.03 -0.04 3.06 2.95 1fniA1 TYR 228 HB3 -0.01 -0.06 -0.04 -0.04 2.98 2.83 1fniA1 TYR 228 HD2 -0.05 0.06 -0.43 -0.04 7.15 6.69 1fniA1 TYR 228 HE2 -0.04 0.12 -0.13 -0.04 6.85 6.76 1fniA1 THR 229 H 0.12 0.43 0.31 -0.55 8.28 8.59 1fniA1 THR 229 HA 0.12 0.20 0.71 -0.75 4.39 4.67 1fniA1 THR 229 HB 0.03 -0.07 0.08 -0.04 4.32 4.32 1fniA1 THR 229 HG23 -0.10 -0.01 -0.20 -0.04 1.22 0.87 1fniA1 LYS 230 H 0.20 0.46 0.12 -0.55 8.42 8.65 1fniA1 LYS 230 HA 0.10 0.20 0.31 -0.75 4.32 4.17 1fniA1 LYS 230 HB2 0.09 0.02 -0.39 -0.04 1.87 1.55 1fniA1 LYS 230 HB3 0.12 -0.06 0.07 -0.04 1.79 1.87 1fniA1 LYS 230 HG2 0.05 -0.19 -0.07 -0.04 1.46 1.21 1fniA1 LYS 230 HG3 0.05 0.04 -0.04 -0.04 1.46 1.47 1fniA1 LYS 230 HD2 0.03 0.09 -0.13 -0.04 1.69 1.64 1fniA1 LYS 230 HD3 0.02 0.14 0.06 -0.04 1.68 1.86 1fniA1 LYS 230 HE2 0.01 -0.10 -0.01 -0.04 2.99 2.85 1fniA1 LYS 230 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1fniA1 VAL 231 H 0.10 0.69 0.20 -0.55 8.24 8.68 1fniA1 VAL 231 HA 0.29 -0.00 0.06 -0.75 4.13 3.73 1fniA1 VAL 231 HB 0.07 0.15 0.01 -0.04 2.12 2.31 1fniA1 VAL 231 HG13 0.10 -0.02 -0.09 -0.04 0.97 0.93 1fniA1 VAL 231 HG23 0.07 0.03 -0.32 -0.04 0.95 0.69 1fniA1 CYS 232 H 0.07 0.13 -0.22 -0.55 8.50 7.94 1fniA1 CYS 232 HA 0.05 0.14 0.42 -0.75 4.58 4.43 1fniA1 CYS 232 HB2 0.01 -0.01 -0.15 -0.04 2.97 2.78 1fniA1 CYS 232 HB3 0.02 0.10 -0.07 -0.04 2.97 2.97 1fniA1 ASN 233 H 0.02 0.41 -0.29 -0.55 8.53 8.11 1fniA1 ASN 233 HA -0.11 0.11 0.71 -0.75 4.76 4.71 1fniA1 ASN 233 HB2 -0.46 0.12 0.03 -0.04 2.88 2.53 1fniA1 ASN 233 HB3 -0.46 -0.05 0.07 -0.04 2.79 2.31 1fniA1 ASN 233 HD21 -0.05 0.28 0.06 -0.04 7.03 7.28 1fniA1 ASN 233 HD22 -0.14 -0.13 -0.03 -0.04 7.74 7.40 1fniA1 TYR 234 H 0.17 0.66 -0.21 -0.55 8.29 8.36 1fniA1 TYR 234 HA 0.16 0.19 1.03 -0.75 4.56 5.19 1fniA1 TYR 234 HB2 0.15 0.15 0.02 -0.04 3.06 3.34 1fniA1 TYR 234 HB3 0.34 -0.09 0.10 -0.04 2.98 3.29 1fniA1 TYR 234 HD2 0.02 0.04 -0.09 -0.04 7.15 7.08 1fniA1 TYR 234 HE2 -0.33 -0.01 -0.05 -0.04 6.85 6.42 1fniA1 VAL 235 H 0.10 0.26 -0.14 -0.55 8.24 7.91 1fniA1 VAL 235 HA 0.10 0.07 0.36 -0.75 4.13 3.90 1fniA1 VAL 235 HB 0.04 0.01 0.08 -0.04 2.12 2.20 1fniA1 VAL 235 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 1fniA1 VAL 235 HG23 0.05 0.06 0.04 -0.04 0.95 1.07 1fniA1 ASN 236 H 0.08 0.15 -0.17 -0.55 8.53 8.03 1fniA1 ASN 236 HA 0.02 0.08 0.38 -0.75 4.76 4.49 1fniA1 ASN 236 HB2 0.08 0.00 0.05 -0.04 2.88 2.97 1fniA1 ASN 236 HB3 0.07 0.04 -0.08 -0.04 2.79 2.77 1fniA1 ASN 236 HD21 0.01 0.02 -0.00 -0.04 7.03 7.02 1fniA1 ASN 236 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 1fniA1 TRP 237 H 0.32 0.10 -0.24 -0.55 7.97 7.60 1fniA1 TRP 237 HA 0.01 0.05 0.42 -0.75 4.62 4.34 1fniA1 TRP 237 HB2 0.15 -0.01 0.07 -0.04 3.23 3.40 1fniA1 TRP 237 HB3 0.23 0.08 0.07 -0.04 3.23 3.58 1fniA1 TRP 237 HD1 -0.05 -0.00 0.00 -0.04 7.22 7.13 1fniA1 TRP 237 HE1 -0.18 0.04 -0.01 -0.04 10.20 10.01 1fniA1 TRP 237 HE3 0.16 0.04 -0.15 -0.04 7.59 7.60 1fniA1 TRP 237 HZ2 -0.06 0.11 -0.26 -0.04 7.44 7.19 1fniA1 TRP 237 HZ3 0.03 -0.01 -0.22 -0.04 7.13 6.88 1fniA1 TRP 237 HH2 0.04 0.05 -0.19 -0.04 7.19 7.04 1fniA1 ILE 238 H 0.20 0.59 -0.10 -0.55 8.25 8.39 1fniA1 ILE 238 HA -0.56 0.01 0.49 -0.75 4.18 3.37 1fniA1 ILE 238 HB -0.00 0.09 0.15 -0.04 1.89 2.08 1fniA1 ILE 238 HG12 0.08 -0.03 -0.03 -0.04 1.49 1.47 1fniA1 ILE 238 HG13 0.40 0.04 0.03 -0.04 1.21 1.64 1fniA1 ILE 238 HG23 -0.15 -0.01 -0.12 -0.04 0.93 0.61 1fniA1 ILE 238 HD13 0.16 -0.02 -0.10 -0.04 0.88 0.88 1fniA1 GLN 239 H -0.10 0.61 -0.08 -0.55 8.47 8.34 1fniA1 GLN 239 HA -0.22 0.01 0.30 -0.75 4.36 3.70 1fniA1 GLN 239 HB2 -0.07 0.04 0.11 -0.04 2.15 2.19 1fniA1 GLN 239 HB3 -0.08 0.06 0.13 -0.04 2.02 2.09 1fniA1 GLN 239 HG2 -0.06 -0.01 -0.02 -0.04 2.40 2.27 1fniA1 GLN 239 HG3 -0.09 -0.01 -0.14 -0.04 2.39 2.11 1fniA1 GLN 239 HE21 -0.09 0.00 -0.01 -0.04 6.97 6.82 1fniA1 GLN 239 HE22 -0.10 -0.01 -0.01 -0.04 7.69 7.54 1fniA1 GLN 240 H -0.17 0.65 -0.03 -0.55 8.47 8.38 1fniA1 GLN 240 HA -0.13 0.01 0.45 -0.75 4.36 3.93 1fniA1 GLN 240 HB2 -0.16 0.06 0.12 -0.04 2.15 2.13 1fniA1 GLN 240 HB3 -0.11 -0.03 -0.05 -0.04 2.02 1.79 1fniA1 GLN 240 HG2 -0.04 -0.03 0.02 -0.04 2.40 2.31 1fniA1 GLN 240 HG3 -0.05 0.02 0.06 -0.04 2.39 2.37 1fniA1 GLN 240 HE21 0.04 -0.04 -0.07 -0.04 6.97 6.85 1fniA1 GLN 240 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.62 1fniA1 THR 241 H -0.54 0.50 -0.32 -0.55 8.28 7.37 1fniA1 THR 241 HA -0.36 0.03 0.45 -0.75 4.39 3.76 1fniA1 THR 241 HB -0.95 0.08 0.14 -0.04 4.32 3.55 1fniA1 THR 241 HG23 -0.49 -0.02 -0.11 -0.04 1.22 0.55 1fniA1 ILE 242 H -0.63 0.58 -0.05 -0.55 8.25 7.60 1fniA1 ILE 242 HA -1.13 0.01 0.38 -0.75 4.18 2.68 1fniA1 ILE 242 HB -0.48 0.10 0.13 -0.04 1.89 1.59 1fniA1 ILE 242 HG12 -2.60 -0.05 -0.05 -0.04 1.49 -1.25 1fniA1 ILE 242 HG13 -1.12 0.09 0.03 -0.04 1.21 0.17 1fniA1 ILE 242 HG23 -0.32 -0.02 -0.11 -0.04 0.93 0.44 1fniA1 ILE 242 HD13 -0.43 -0.03 -0.12 -0.04 0.88 0.26 1fniA1 ALA 243 H -0.24 0.49 -0.26 -0.55 8.40 7.84 1fniA1 ALA 243 HA -0.07 0.01 0.29 -0.75 4.34 3.81 1fniA1 ALA 243 HB3 -0.09 -0.00 0.10 -0.04 1.41 1.38 1fniA1 ALA 244 H -0.13 0.34 -0.42 -0.55 8.40 7.64 1fniA1 ALA 244 HA -0.02 0.05 0.37 -0.75 4.34 3.99 1fniA1 ALA 244 HB3 -0.05 -0.01 0.07 -0.04 1.41 1.38 1fniA1 ASN 245 H 0.04 0.34 -0.47 -0.55 8.53 7.90 1fniA1 ASN 245 HA 0.10 0.21 0.80 -0.75 4.76 5.13 1fniA1 ASN 245 HB2 0.28 0.16 -0.01 -0.04 2.88 3.27 1fniA1 ASN 245 HB3 0.38 -0.07 -0.01 -0.04 2.79 3.05 1fniA1 ASN 245 HD21 0.07 -0.05 -0.05 -0.04 7.03 6.96 1fniA1 ASN 245 HD22 0.10 -0.01 0.01 -0.04 7.74 7.80