============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 38 0.840 115.782 83.305 -21.090 -99.200 -91.000 TRP 41 1.040 102.433 79.881 -20.186 -99.200 -91.000 TRP6 41 1.020 100.867 80.443 -18.498 -99.200 -91.000 TYR 42 0.840 107.302 73.650 -17.237 -99.200 -91.000 TYR 55 0.840 110.977 76.415 -26.275 -99.200 -91.000 TRP 56 1.040 113.600 81.440 -25.019 -99.200 -91.000 TRP6 56 1.020 114.694 80.411 -26.839 -99.200 -91.000 PHE 68 1.000 97.374 73.267 -25.064 -99.200 -91.000 PHE 77 1.000 105.758 86.879 -19.299 -99.200 -91.000 TYR 92 0.840 96.601 73.782 -18.675 -99.200 -91.000 TYR 93 0.840 101.371 73.965 -11.265 -99.200 -91.000 TYR 98 0.840 115.797 88.139 -16.406 -99.200 -91.000 PHE 104 1.000 107.836 75.242 -11.235 -99.200 -91.000 PHE 124 1.000 79.165 46.774 -6.520 -99.200 -91.000 PHE 141 1.000 82.423 51.411 -6.663 -99.200 -91.000 PHE 145 1.000 78.715 62.388 -9.518 -99.200 -91.000 TYR 146 0.840 79.102 69.112 -15.378 -99.200 -91.000 TRP 154 1.040 76.239 54.905 3.063 -99.200 -91.000 TRP6 154 1.020 76.062 52.830 1.951 -99.200 -91.000 TRP 169 1.040 83.192 63.292 -3.515 -99.200 -91.000 TRP6 169 1.020 83.875 63.406 -1.244 -99.200 -91.000 TYR 179 0.840 83.567 66.617 -11.997 -99.200 -91.000 TYR 192 0.840 76.031 42.761 6.125 -99.200 -91.000 HIS 195 0.900 70.610 46.779 12.350 -99.200 -91.000 TYR 198 0.840 72.824 46.339 6.011 -99.200 -91.000 HIS 204 0.900 73.993 65.324 -10.095 -99.200 -91.000 PHE 215 1.000 72.820 44.663 0.486 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf5A1 ASP 1 HA 0.00 0.01 0.20 -0.75 4.63 4.09 1xf5A1 ASP 1 HB2 0.01 -0.06 -0.00 -0.04 2.71 2.62 1xf5A1 ASP 1 HB3 0.01 0.05 -0.12 -0.04 2.70 2.60 1xf5A1 ILE 2 H 0.01 0.21 0.05 -0.55 8.25 7.97 1xf5A1 ILE 2 HA 0.04 0.05 0.57 -0.75 4.18 4.08 1xf5A1 ILE 2 HB 0.03 0.05 0.15 -0.04 1.89 2.08 1xf5A1 ILE 2 HG12 0.12 -0.08 -0.02 -0.04 1.49 1.47 1xf5A1 ILE 2 HG13 0.07 0.00 -0.07 -0.04 1.21 1.18 1xf5A1 ILE 2 HG23 0.06 -0.04 -0.18 -0.04 0.93 0.73 1xf5A1 ILE 2 HD13 0.03 0.05 -0.02 -0.04 0.88 0.89 1xf5A1 VAL 3 H 0.04 0.13 0.25 -0.55 8.24 8.10 1xf5A1 VAL 3 HA 0.03 0.18 0.79 -0.75 4.13 4.38 1xf5A1 VAL 3 HB 0.04 -0.06 0.13 -0.04 2.12 2.19 1xf5A1 VAL 3 HG13 0.04 0.01 -0.11 -0.04 0.97 0.87 1xf5A1 VAL 3 HG23 0.03 0.04 0.01 -0.04 0.95 0.99 1xf5A1 MET 4 H 0.04 0.25 0.13 -0.55 8.47 8.35 1xf5A1 MET 4 HA 0.04 0.20 0.84 -0.75 4.52 4.84 1xf5A1 MET 4 HB2 0.05 0.11 -0.29 -0.04 2.15 1.98 1xf5A1 MET 4 HB3 0.01 -0.06 -0.20 -0.04 2.03 1.75 1xf5A1 MET 4 HG2 -0.00 0.09 -0.22 -0.04 2.63 2.45 1xf5A1 MET 4 HG3 -0.05 0.04 -0.26 -0.04 2.56 2.25 1xf5A1 MET 4 HE3 -0.11 -0.02 -0.30 -0.04 2.10 1.62 1xf5A1 SER 5 H 0.06 0.90 0.38 -0.55 8.46 9.25 1xf5A1 SER 5 HA 0.06 0.13 1.07 -0.75 4.49 5.00 1xf5A1 SER 5 HB2 0.06 0.00 0.17 -0.04 3.95 4.14 1xf5A1 SER 5 HB3 0.06 0.02 0.02 -0.04 3.93 3.98 1xf5A1 GLN 6 H 0.08 0.17 0.26 -0.55 8.47 8.43 1xf5A1 GLN 6 HA 0.13 0.34 1.18 -0.75 4.36 5.26 1xf5A1 GLN 6 HB2 0.10 -0.25 0.15 -0.04 2.15 2.11 1xf5A1 GLN 6 HB3 0.14 0.20 -0.10 -0.04 2.02 2.21 1xf5A1 GLN 6 HG2 0.22 0.22 0.05 -0.04 2.40 2.85 1xf5A1 GLN 6 HG3 0.07 -0.12 -0.09 -0.04 2.39 2.21 1xf5A1 GLN 6 HE21 0.37 0.47 -0.06 -0.04 6.97 7.71 1xf5A1 GLN 6 HE22 0.64 0.06 -0.16 -0.04 7.69 8.18 1xf5A1 SER 7 H 0.14 0.68 0.35 -0.55 8.46 9.08 1xf5A1 SER 7 HA 0.07 0.16 0.39 -0.75 4.49 4.36 1xf5A1 SER 7 HB2 0.05 -0.07 0.04 -0.04 3.95 3.93 1xf5A1 SER 7 HB3 0.06 0.07 -0.23 -0.04 3.93 3.80 1xf5A1 PRO 8 HA 0.04 0.06 0.36 -0.51 4.44 4.39 1xf5A1 PRO 8 HB2 0.03 0.10 -0.04 -0.04 2.28 2.32 1xf5A1 PRO 8 HB3 0.02 0.01 0.23 -0.04 2.02 2.24 1xf5A1 PRO 8 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 1xf5A1 PRO 8 HG3 0.02 0.00 0.12 -0.04 2.03 2.13 1xf5A1 PRO 8 HD2 0.03 0.06 0.14 -0.04 3.68 3.87 1xf5A1 PRO 8 HD3 0.03 0.19 0.57 -0.04 3.65 4.40 1xf5A1 SER 9 H 0.03 0.11 0.24 -0.55 8.46 8.30 1xf5A1 SER 9 HA 0.04 0.25 0.67 -0.75 4.49 4.70 1xf5A1 SER 9 HB2 0.03 -0.03 0.19 -0.04 3.95 4.10 1xf5A1 SER 9 HB3 0.02 -0.02 0.10 -0.04 3.93 4.00 1xf5A1 SER 10 H 0.03 0.10 0.15 -0.55 8.46 8.19 1xf5A1 SER 10 HA 0.04 0.28 0.62 -0.75 4.49 4.68 1xf5A1 SER 10 HB2 0.04 0.05 0.08 -0.04 3.95 4.08 1xf5A1 SER 10 HB3 0.03 0.05 -0.12 -0.04 3.93 3.85 1xf5A1 LEU 11 H 0.04 0.74 0.38 -0.55 8.37 8.99 1xf5A1 LEU 11 HA 0.02 0.11 0.83 -0.75 4.35 4.56 1xf5A1 LEU 11 HB2 0.01 0.04 -0.02 -0.04 1.64 1.63 1xf5A1 LEU 11 HB3 -0.00 -0.01 -0.11 -0.04 1.64 1.48 1xf5A1 LEU 11 HG 0.01 0.01 -0.23 -0.04 1.64 1.39 1xf5A1 LEU 11 HD13 -0.03 0.02 -0.08 -0.04 0.93 0.80 1xf5A1 LEU 11 HD23 -0.00 -0.00 0.09 -0.04 0.89 0.94 1xf5A1 ALA 12 H 0.03 0.25 0.13 -0.55 8.40 8.25 1xf5A1 ALA 12 HA 0.06 0.41 0.89 -0.75 4.34 4.95 1xf5A1 ALA 12 HB3 0.07 -0.00 -0.10 -0.04 1.41 1.34 1xf5A1 VAL 13 H 0.03 0.55 0.24 -0.55 8.24 8.52 1xf5A1 VAL 13 HA 0.01 0.17 0.90 -0.75 4.13 4.46 1xf5A1 VAL 13 HB -0.02 0.01 0.02 -0.04 2.12 2.08 1xf5A1 VAL 13 HG13 -0.02 -0.00 -0.29 -0.04 0.97 0.62 1xf5A1 VAL 13 HG23 -0.03 0.03 -0.29 -0.04 0.95 0.63 1xf5A1 SER 14 H -0.01 0.13 0.15 -0.55 8.46 8.18 1xf5A1 SER 14 HA -0.02 0.26 0.73 -0.75 4.49 4.71 1xf5A1 SER 14 HB2 -0.02 -0.01 0.07 -0.04 3.95 3.96 1xf5A1 SER 14 HB3 -0.02 0.05 0.08 -0.04 3.93 4.00 1xf5A1 ALA 15 H -0.04 0.16 0.20 -0.55 8.40 8.18 1xf5A1 ALA 15 HA -0.03 0.21 0.38 -0.75 4.34 4.14 1xf5A1 ALA 15 HB3 -0.03 -0.01 0.13 -0.04 1.41 1.46 1xf5A1 GLY 16 H -0.04 0.70 0.16 -0.55 8.43 8.70 1xf5A1 GLY 16 HA2 -0.04 -0.05 0.28 -0.51 4.01 3.68 1xf5A1 GLY 16 HA3 -0.03 0.05 0.46 -0.51 4.01 3.98 1xf5A1 GLU 17 H -0.04 0.38 -0.37 -0.55 8.60 8.02 1xf5A1 GLU 17 HA -0.04 0.13 0.70 -0.75 4.29 4.32 1xf5A1 GLU 17 HB2 -0.04 0.12 0.05 -0.04 2.09 2.18 1xf5A1 GLU 17 HB3 -0.04 0.00 0.07 -0.04 1.99 1.98 1xf5A1 GLU 17 HG2 -0.03 -0.01 0.03 -0.04 2.34 2.30 1xf5A1 GLU 17 HG3 -0.03 0.09 -0.10 -0.04 2.34 2.26 1xf5A1 LYS 18 H -0.05 0.09 0.20 -0.55 8.42 8.11 1xf5A1 LYS 18 HA -0.10 0.36 0.97 -0.75 4.32 4.79 1xf5A1 LYS 18 HB2 -0.07 0.09 0.15 -0.04 1.87 2.00 1xf5A1 LYS 18 HB3 -0.06 -0.09 0.16 -0.04 1.79 1.77 1xf5A1 LYS 18 HG2 -0.08 -0.05 -0.27 -0.04 1.46 1.02 1xf5A1 LYS 18 HG3 -0.10 0.05 -0.10 -0.04 1.46 1.27 1xf5A1 LYS 18 HD2 -0.07 -0.02 -0.09 -0.04 1.69 1.47 1xf5A1 LYS 18 HD3 -0.06 0.01 -0.00 -0.04 1.68 1.59 1xf5A1 LYS 18 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.85 1xf5A1 LYS 18 HE3 -0.05 -0.00 -0.00 -0.04 2.99 2.90 1xf5A1 VAL 19 H -0.14 0.52 0.28 -0.55 8.24 8.36 1xf5A1 VAL 19 HA -0.08 0.17 0.96 -0.75 4.13 4.42 1xf5A1 VAL 19 HB -0.09 -0.01 -0.17 -0.04 2.12 1.81 1xf5A1 VAL 19 HG13 -0.20 0.02 -0.05 -0.04 0.97 0.70 1xf5A1 VAL 19 HG23 -0.08 0.01 -0.13 -0.04 0.95 0.71 1xf5A1 THR 20 H -0.07 0.19 0.15 -0.55 8.28 8.00 1xf5A1 THR 20 HA -0.14 0.29 1.19 -0.75 4.39 4.98 1xf5A1 THR 20 HB -0.04 -0.04 0.09 -0.04 4.32 4.29 1xf5A1 THR 20 HG23 -0.04 0.00 -0.19 -0.04 1.22 0.95 1xf5A1 MET 21 H -0.18 0.76 0.39 -0.55 8.47 8.88 1xf5A1 MET 21 HA -0.01 0.21 0.99 -0.75 4.52 4.96 1xf5A1 MET 21 HB2 -0.35 -0.04 0.09 -0.04 2.15 1.82 1xf5A1 MET 21 HB3 0.04 0.04 -0.05 -0.04 2.03 2.01 1xf5A1 MET 21 HG2 -0.03 0.05 -0.13 -0.04 2.63 2.49 1xf5A1 MET 21 HG3 -0.16 -0.07 -0.34 -0.04 2.56 1.95 1xf5A1 MET 21 HE3 -0.63 0.00 -0.21 -0.04 2.10 1.22 1xf5A1 SER 22 H 0.13 0.73 0.43 -0.55 8.46 9.21 1xf5A1 SER 22 HA 0.24 0.25 1.19 -0.75 4.49 5.41 1xf5A1 SER 22 HB2 0.08 -0.03 -0.06 -0.04 3.95 3.90 1xf5A1 SER 22 HB3 0.11 -0.01 0.08 -0.04 3.93 4.07 1xf5A1 CYS 23 H 0.30 0.65 0.35 -0.55 8.50 9.24 1xf5A1 CYS 23 HA 0.16 0.32 0.95 -0.75 4.58 5.25 1xf5A1 CYS 23 HB2 0.08 0.00 -0.19 -0.04 2.97 2.82 1xf5A1 CYS 23 HB3 0.21 -0.01 -0.10 -0.04 2.97 3.03 1xf5A1 LYS 24 H 0.10 0.77 0.41 -0.55 8.42 9.15 1xf5A1 LYS 24 HA 0.13 0.37 1.14 -0.75 4.32 5.20 1xf5A1 LYS 24 HB2 0.06 -0.05 0.11 -0.04 1.87 1.94 1xf5A1 LYS 24 HB3 0.04 0.06 0.04 -0.04 1.79 1.89 1xf5A1 LYS 24 HG2 0.01 0.02 0.08 -0.04 1.46 1.53 1xf5A1 LYS 24 HG3 0.07 -0.03 -0.23 -0.04 1.46 1.22 1xf5A1 LYS 24 HD2 0.04 -0.01 -0.07 -0.04 1.69 1.62 1xf5A1 LYS 24 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 1xf5A1 LYS 24 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.89 1xf5A1 LYS 24 HE3 0.06 -0.01 -0.10 -0.04 2.99 2.89 1xf5A1 SER 25 H 0.13 0.38 0.30 -0.55 8.46 8.72 1xf5A1 SER 25 HA 0.07 0.27 0.98 -0.75 4.49 5.06 1xf5A1 SER 25 HB2 0.10 0.01 0.08 -0.04 3.95 4.10 1xf5A1 SER 25 HB3 0.15 -0.12 -0.03 -0.04 3.93 3.89 1xf5A1 SER 26 H 0.05 0.49 0.29 -0.55 8.46 8.75 1xf5A1 SER 26 HA 0.04 0.10 0.69 -0.75 4.49 4.56 1xf5A1 SER 26 HB2 0.04 0.04 0.27 -0.04 3.95 4.25 1xf5A1 SER 26 HB3 0.04 0.05 0.23 -0.04 3.93 4.20 1xf5A1 GLN 27 H 0.05 0.37 -0.18 -0.55 8.47 8.17 1xf5A1 GLN 27 HA 0.05 0.07 0.37 -0.75 4.36 4.09 1xf5A1 GLN 27 HB2 0.09 -0.01 -0.43 -0.04 2.15 1.76 1xf5A1 GLN 27 HB3 0.10 -0.04 -0.19 -0.04 2.02 1.85 1xf5A1 GLN 27 HG2 0.05 0.12 -0.29 -0.04 2.40 2.24 1xf5A1 GLN 27 HG3 0.06 -0.04 -0.33 -0.04 2.39 2.04 1xf5A1 GLN 27 HE21 0.05 0.02 -0.10 -0.04 6.97 6.90 1xf5A1 GLN 27 HE22 0.04 0.06 -0.13 -0.04 7.69 7.63 1xf5A1 SER 28 H 0.05 0.27 0.07 -0.55 8.46 8.30 1xf5A1 SER 28 HA 0.00 0.26 -0.03 -0.75 4.49 3.96 1xf5A1 SER 28 HB2 -0.00 0.02 0.13 -0.04 3.95 4.06 1xf5A1 SER 28 HB3 -0.02 0.07 0.22 -0.04 3.93 4.17 1xf5A1 LEU 29 H 0.03 0.41 0.22 -0.55 8.37 8.48 1xf5A1 LEU 29 HA -0.51 0.14 0.49 -0.75 4.35 3.72 1xf5A1 LEU 29 HB2 0.15 -0.02 -0.02 -0.04 1.64 1.72 1xf5A1 LEU 29 HB3 0.00 -0.16 0.09 -0.04 1.64 1.54 1xf5A1 LEU 29 HG 0.18 0.18 0.02 -0.04 1.64 1.98 1xf5A1 LEU 29 HD13 -0.14 0.01 -0.15 -0.04 0.93 0.61 1xf5A1 LEU 29 HD23 0.10 0.04 0.03 -0.04 0.89 1.02 1xf5A1 LEU 30 H -0.23 0.00 0.05 -0.55 8.37 7.65 1xf5A1 LEU 30 HA -0.08 0.49 1.25 -0.75 4.35 5.26 1xf5A1 LEU 30 HB2 -0.02 -0.12 0.01 -0.04 1.64 1.47 1xf5A1 LEU 30 HB3 -0.06 -0.06 0.14 -0.04 1.64 1.62 1xf5A1 LEU 30 HG -0.02 0.03 -0.55 -0.04 1.64 1.06 1xf5A1 LEU 30 HD13 -0.04 0.05 -0.33 -0.04 0.93 0.57 1xf5A1 LEU 30 HD23 -0.02 -0.00 -0.10 -0.04 0.89 0.72 1xf5A1 ASN 31 H 0.11 0.64 0.24 -0.55 8.53 8.97 1xf5A1 ASN 31 HA 0.26 0.09 0.50 -0.75 4.76 4.86 1xf5A1 ASN 31 HB2 0.49 0.13 0.10 -0.04 2.88 3.56 1xf5A1 ASN 31 HB3 0.28 -0.13 0.16 -0.04 2.79 3.05 1xf5A1 ASN 31 HD21 0.10 0.03 0.05 -0.04 7.03 7.16 1xf5A1 ASN 31 HD22 0.25 0.11 0.05 -0.04 7.74 8.11 1xf5A1 SER 32 H 0.11 0.16 0.19 -0.55 8.46 8.37 1xf5A1 SER 32 HA 0.03 0.13 0.37 -0.75 4.49 4.26 1xf5A1 SER 32 HB2 0.05 -0.06 0.15 -0.04 3.95 4.04 1xf5A1 SER 32 HB3 0.03 0.05 0.04 -0.04 3.93 4.01 1xf5A1 ARG 33 H 0.06 0.03 -0.03 -0.55 8.46 7.97 1xf5A1 ARG 33 HA 0.01 0.18 0.48 -0.75 4.34 4.26 1xf5A1 ARG 33 HB2 0.04 -0.03 0.04 -0.04 1.90 1.91 1xf5A1 ARG 33 HB3 0.02 0.06 0.03 -0.04 1.80 1.87 1xf5A1 ARG 33 HG2 0.04 0.00 0.08 -0.04 1.67 1.74 1xf5A1 ARG 33 HG3 0.03 0.03 0.04 -0.04 1.67 1.73 1xf5A1 ARG 33 HD2 0.01 0.03 0.01 -0.04 3.22 3.23 1xf5A1 ARG 33 HD3 0.02 0.02 -0.03 -0.04 3.22 3.19 1xf5A1 THR 34 H 0.07 -0.02 -0.13 -0.55 8.28 7.65 1xf5A1 THR 34 HA -0.02 0.16 0.48 -0.75 4.39 4.25 1xf5A1 THR 34 HB -0.04 0.05 0.02 -0.04 4.32 4.32 1xf5A1 THR 34 HG23 0.11 0.00 0.00 -0.04 1.22 1.30 1xf5A1 ARG 35 H -0.01 0.24 -0.42 -0.55 8.46 7.72 1xf5A1 ARG 35 HA -0.05 0.09 0.22 -0.75 4.34 3.85 1xf5A1 ARG 35 HB2 -0.12 0.24 0.15 -0.04 1.90 2.13 1xf5A1 ARG 35 HB3 -0.08 -0.08 0.20 -0.04 1.80 1.80 1xf5A1 ARG 35 HG2 -0.04 -0.04 -0.01 -0.04 1.67 1.55 1xf5A1 ARG 35 HG3 -0.04 0.10 -0.38 -0.04 1.67 1.32 1xf5A1 ARG 35 HD2 -0.03 -0.00 -0.03 -0.04 3.22 3.11 1xf5A1 ARG 35 HD3 -0.06 0.03 -0.08 -0.04 3.22 3.07 1xf5A1 LYS 36 H -0.07 -0.01 -0.10 -0.55 8.42 7.68 1xf5A1 LYS 36 HA -0.35 0.27 0.91 -0.75 4.32 4.39 1xf5A1 LYS 36 HB2 -0.30 -0.12 -0.05 -0.04 1.87 1.35 1xf5A1 LYS 36 HB3 -1.02 0.02 -0.17 -0.04 1.79 0.58 1xf5A1 LYS 36 HG2 -0.55 0.21 -0.47 -0.04 1.46 0.61 1xf5A1 LYS 36 HG3 -0.80 -0.04 -0.10 -0.04 1.46 0.47 1xf5A1 LYS 36 HD2 -3.53 -0.07 -0.01 -0.04 1.69 -1.96 1xf5A1 LYS 36 HD3 -0.96 0.11 -0.01 -0.04 1.68 0.78 1xf5A1 LYS 36 HE2 -1.47 -0.02 -0.03 -0.04 2.99 1.43 1xf5A1 LYS 36 HE3 -3.13 -0.05 0.00 -0.04 2.99 -0.23 1xf5A1 ASN 37 H -0.15 0.32 0.10 -0.55 8.53 8.25 1xf5A1 ASN 37 HA -0.02 0.43 0.81 -0.75 4.76 5.23 1xf5A1 ASN 37 HB2 0.09 0.13 0.08 -0.04 2.88 3.14 1xf5A1 ASN 37 HB3 0.09 -0.04 -0.09 -0.04 2.79 2.71 1xf5A1 ASN 37 HD21 0.04 -0.01 -0.06 -0.04 7.03 6.96 1xf5A1 ASN 37 HD22 0.03 0.11 -0.02 -0.04 7.74 7.82 1xf5A1 TYR 38 H 0.18 0.41 0.12 -0.55 8.29 8.46 1xf5A1 TYR 38 HA 0.22 0.12 0.69 -0.75 4.56 4.83 1xf5A1 TYR 38 HB2 0.19 -0.03 0.07 -0.04 3.06 3.25 1xf5A1 TYR 38 HB3 0.12 -0.01 -0.07 -0.04 2.98 2.98 1xf5A1 TYR 38 HD2 0.23 0.05 -0.04 -0.04 7.15 7.35 1xf5A1 TYR 38 HE2 0.38 -0.04 -0.03 -0.04 6.85 7.11 1xf5A1 LEU 39 H -0.08 0.43 -0.30 -0.55 8.37 7.88 1xf5A1 LEU 39 HA -0.24 0.31 0.90 -0.75 4.35 4.56 1xf5A1 LEU 39 HB2 -0.80 -0.06 -0.24 -0.04 1.64 0.50 1xf5A1 LEU 39 HB3 -0.69 -0.00 -0.07 -0.04 1.64 0.84 1xf5A1 LEU 39 HG -1.59 -0.00 -0.23 -0.04 1.64 -0.22 1xf5A1 LEU 39 HD13 -0.63 0.03 -0.49 -0.04 0.93 -0.20 1xf5A1 LEU 39 HD23 -0.51 0.01 -0.17 -0.04 0.89 0.18 1xf5A1 ALA 40 H -0.21 0.56 0.31 -0.55 8.40 8.51 1xf5A1 ALA 40 HA -0.09 0.22 0.95 -0.75 4.34 4.65 1xf5A1 ALA 40 HB3 -0.16 -0.01 0.06 -0.04 1.41 1.26 1xf5A1 TRP 41 H 0.04 0.43 0.35 -0.55 7.97 8.25 1xf5A1 TRP 41 HA 0.09 0.36 1.09 -0.75 4.62 5.41 1xf5A1 TRP 41 HB2 -0.01 -0.15 0.11 -0.04 3.23 3.14 1xf5A1 TRP 41 HB3 0.12 0.07 -0.08 -0.04 3.23 3.30 1xf5A1 TRP 41 HD1 -0.01 -0.03 -0.23 -0.04 7.22 6.91 1xf5A1 TRP 41 HE1 0.06 0.14 -0.21 -0.04 10.20 10.15 1xf5A1 TRP 41 HE3 0.19 0.06 -0.33 -0.04 7.59 7.47 1xf5A1 TRP 41 HZ2 0.13 0.00 -0.53 -0.04 7.44 7.01 1xf5A1 TRP 41 HZ3 0.12 0.04 -0.31 -0.04 7.13 6.94 1xf5A1 TRP 41 HH2 0.09 0.04 -0.53 -0.04 7.19 6.75 1xf5A1 TYR 42 H 0.54 0.79 0.37 -0.55 8.29 9.43 1xf5A1 TYR 42 HA 0.16 0.17 0.98 -0.75 4.56 5.13 1xf5A1 TYR 42 HB2 0.23 -0.02 -0.05 -0.04 3.06 3.18 1xf5A1 TYR 42 HB3 0.11 -0.02 -0.16 -0.04 2.98 2.87 1xf5A1 TYR 42 HD2 0.15 0.03 -0.34 -0.04 7.15 6.95 1xf5A1 TYR 42 HE2 0.04 -0.00 -0.15 -0.04 6.85 6.69 1xf5A1 GLN 43 H 0.15 0.77 0.30 -0.55 8.47 9.14 1xf5A1 GLN 43 HA -0.26 0.24 1.03 -0.75 4.36 4.62 1xf5A1 GLN 43 HB2 -0.11 -0.03 -0.06 -0.04 2.15 1.91 1xf5A1 GLN 43 HB3 -0.05 0.08 0.11 -0.04 2.02 2.12 1xf5A1 GLN 43 HG2 -0.12 -0.06 -0.46 -0.04 2.40 1.73 1xf5A1 GLN 43 HG3 -0.43 0.05 -0.16 -0.04 2.39 1.80 1xf5A1 GLN 43 HE21 0.22 -0.01 -0.05 -0.04 6.97 7.08 1xf5A1 GLN 43 HE22 0.31 -0.01 -0.10 -0.04 7.69 7.84 1xf5A1 GLN 44 H -0.16 0.69 0.27 -0.55 8.47 8.72 1xf5A1 GLN 44 HA -0.01 0.20 0.83 -0.75 4.36 4.62 1xf5A1 GLN 44 HB2 0.06 -0.09 -0.23 -0.04 2.15 1.85 1xf5A1 GLN 44 HB3 0.15 -0.04 0.01 -0.04 2.02 2.10 1xf5A1 GLN 44 HG2 0.02 0.00 -0.37 -0.04 2.40 2.01 1xf5A1 GLN 44 HG3 -0.01 0.13 -0.34 -0.04 2.39 2.14 1xf5A1 GLN 44 HE21 -0.08 -0.12 -0.02 -0.04 6.97 6.71 1xf5A1 GLN 44 HE22 -0.04 0.46 0.15 -0.04 7.69 8.21 1xf5A1 LYS 45 H -0.02 0.20 0.05 -0.55 8.42 8.09 1xf5A1 LYS 45 HA -0.01 0.18 0.85 -0.75 4.32 4.59 1xf5A1 LYS 45 HB2 -0.01 -0.05 0.04 -0.04 1.87 1.81 1xf5A1 LYS 45 HB3 -0.00 0.06 0.12 -0.04 1.79 1.92 1xf5A1 LYS 45 HG2 -0.02 0.20 -0.11 -0.04 1.46 1.49 1xf5A1 LYS 45 HG3 -0.03 -0.09 -0.13 -0.04 1.46 1.16 1xf5A1 LYS 45 HD2 -0.00 -0.07 -0.02 -0.04 1.69 1.57 1xf5A1 LYS 45 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1xf5A1 LYS 45 HE2 0.03 0.15 -0.13 -0.04 2.99 3.01 1xf5A1 LYS 45 HE3 0.01 -0.07 -0.07 -0.04 2.99 2.82 1xf5A1 PRO 46 HA 0.02 -0.01 0.45 -0.51 4.44 4.39 1xf5A1 PRO 46 HB2 0.01 0.01 0.12 -0.04 2.28 2.38 1xf5A1 PRO 46 HB3 0.02 0.00 0.08 -0.04 2.02 2.09 1xf5A1 PRO 46 HG2 0.02 0.03 0.07 -0.04 2.03 2.12 1xf5A1 PRO 46 HG3 0.03 0.03 0.08 -0.04 2.03 2.13 1xf5A1 PRO 46 HD2 0.00 0.14 0.21 -0.04 3.68 4.00 1xf5A1 PRO 46 HD3 0.01 0.18 0.24 -0.04 3.65 4.03 1xf5A1 GLY 47 H 0.01 0.12 0.18 -0.55 8.43 8.19 1xf5A1 GLY 47 HA2 -0.00 -0.02 0.37 -0.51 4.01 3.85 1xf5A1 GLY 47 HA3 0.00 0.03 0.40 -0.51 4.01 3.93 1xf5A1 GLN 48 H -0.00 0.40 -0.68 -0.55 8.47 7.64 1xf5A1 GLN 48 HA -0.01 0.06 0.69 -0.75 4.36 4.35 1xf5A1 GLN 48 HB2 -0.01 0.02 -0.00 -0.04 2.15 2.12 1xf5A1 GLN 48 HB3 -0.01 0.13 0.08 -0.04 2.02 2.18 1xf5A1 GLN 48 HG2 -0.01 -0.04 0.02 -0.04 2.40 2.33 1xf5A1 GLN 48 HG3 -0.01 0.05 -0.10 -0.04 2.39 2.29 1xf5A1 GLN 48 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.89 1xf5A1 GLN 48 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.63 1xf5A1 SER 49 H -0.02 0.06 0.16 -0.55 8.46 8.12 1xf5A1 SER 49 HA -0.05 0.11 0.63 -0.75 4.49 4.43 1xf5A1 SER 49 HB2 -0.05 0.01 0.13 -0.04 3.95 4.00 1xf5A1 SER 49 HB3 -0.03 -0.05 0.10 -0.04 3.93 3.91 1xf5A1 PRO 50 HA 0.01 0.24 0.45 -0.51 4.44 4.63 1xf5A1 PRO 50 HB2 -0.13 -0.04 -0.10 -0.04 2.28 1.98 1xf5A1 PRO 50 HB3 -0.04 -0.02 -0.10 -0.04 2.02 1.82 1xf5A1 PRO 50 HG2 -0.30 0.01 -0.02 -0.04 2.03 1.68 1xf5A1 PRO 50 HG3 -0.17 0.07 -0.04 -0.04 2.03 1.84 1xf5A1 PRO 50 HD2 -0.11 0.07 0.15 -0.04 3.68 3.74 1xf5A1 PRO 50 HD3 -0.11 0.13 0.20 -0.04 3.65 3.83 1xf5A1 LYS 51 H 0.12 0.41 0.24 -0.55 8.42 8.64 1xf5A1 LYS 51 HA 0.10 0.06 0.77 -0.75 4.32 4.50 1xf5A1 LYS 51 HB2 0.02 0.07 -0.09 -0.04 1.87 1.82 1xf5A1 LYS 51 HB3 0.01 0.01 0.16 -0.04 1.79 1.93 1xf5A1 LYS 51 HG2 -0.01 0.07 -0.09 -0.04 1.46 1.38 1xf5A1 LYS 51 HG3 0.02 -0.04 0.05 -0.04 1.46 1.45 1xf5A1 LYS 51 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1xf5A1 LYS 51 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1xf5A1 LYS 51 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1xf5A1 LYS 51 HE3 0.00 0.05 -0.03 -0.04 2.99 2.98 1xf5A1 VAL 52 H 0.18 0.11 0.09 -0.55 8.24 8.08 1xf5A1 VAL 52 HA -0.18 0.08 0.58 -0.75 4.13 3.86 1xf5A1 VAL 52 HB 0.05 -0.02 0.05 -0.04 2.12 2.17 1xf5A1 VAL 52 HG13 0.02 0.00 -0.04 -0.04 0.97 0.91 1xf5A1 VAL 52 HG23 -0.24 0.00 -0.14 -0.04 0.95 0.54 1xf5A1 LEU 53 H -0.10 0.57 0.45 -0.55 8.37 8.74 1xf5A1 LEU 53 HA -0.11 0.20 0.93 -0.75 4.35 4.62 1xf5A1 LEU 53 HB2 0.05 -0.06 0.01 -0.04 1.64 1.60 1xf5A1 LEU 53 HB3 -0.20 -0.01 -0.04 -0.04 1.64 1.35 1xf5A1 LEU 53 HG -0.00 0.03 -0.22 -0.04 1.64 1.40 1xf5A1 LEU 53 HD13 0.15 -0.02 -0.21 -0.04 0.93 0.81 1xf5A1 LEU 53 HD23 -0.43 0.03 -0.08 -0.04 0.89 0.37 1xf5A1 ILE 54 H 0.04 0.22 0.37 -0.55 8.25 8.32 1xf5A1 ILE 54 HA -0.04 0.34 1.03 -0.75 4.18 4.75 1xf5A1 ILE 54 HB 0.40 -0.10 -0.01 -0.04 1.89 2.13 1xf5A1 ILE 54 HG12 0.03 -0.12 -0.48 -0.04 1.49 0.88 1xf5A1 ILE 54 HG13 0.01 0.00 -0.22 -0.04 1.21 0.96 1xf5A1 ILE 54 HG23 0.11 0.04 -0.33 -0.04 0.93 0.71 1xf5A1 ILE 54 HD13 -0.01 0.09 -0.18 -0.04 0.88 0.74 1xf5A1 TYR 55 H -0.29 0.69 0.33 -0.55 8.29 8.47 1xf5A1 TYR 55 HA -0.13 0.18 0.78 -0.75 4.56 4.65 1xf5A1 TYR 55 HB2 -0.37 -0.08 0.10 -0.04 3.06 2.67 1xf5A1 TYR 55 HB3 -0.22 0.05 -0.09 -0.04 2.98 2.68 1xf5A1 TYR 55 HD2 -0.58 -0.05 -0.20 -0.04 7.15 6.27 1xf5A1 TYR 55 HE2 -0.32 -0.02 -0.10 -0.04 6.85 6.37 1xf5A1 TRP 56 H -0.06 0.16 0.13 -0.55 7.97 7.65 1xf5A1 TRP 56 HA -0.13 0.32 0.15 -0.75 4.62 4.21 1xf5A1 TRP 56 HB2 -0.06 0.05 0.35 -0.04 3.23 3.53 1xf5A1 TRP 56 HB3 -0.09 0.00 0.28 -0.04 3.23 3.38 1xf5A1 TRP 56 HD1 -0.58 0.11 -0.10 -0.04 7.22 6.60 1xf5A1 TRP 56 HE1 -0.16 -0.00 -0.07 -0.04 10.20 9.93 1xf5A1 TRP 56 HE3 0.11 0.02 0.02 -0.04 7.59 7.70 1xf5A1 TRP 56 HZ2 0.13 -0.00 -0.02 -0.04 7.44 7.50 1xf5A1 TRP 56 HZ3 0.15 0.01 -0.00 -0.04 7.13 7.25 1xf5A1 TRP 56 HH2 0.08 0.01 -0.01 -0.04 7.19 7.23 1xf5A1 ALA 57 H 0.06 0.36 -0.35 -0.55 8.40 7.92 1xf5A1 ALA 57 HA 0.02 0.05 0.06 -0.75 4.34 3.72 1xf5A1 ALA 57 HB3 0.11 0.00 0.11 -0.04 1.41 1.60 1xf5A1 SER 58 H 0.06 -0.07 -0.58 -0.55 8.46 7.33 1xf5A1 SER 58 HA 0.07 0.05 0.54 -0.75 4.49 4.40 1xf5A1 SER 58 HB2 0.05 0.08 0.04 -0.04 3.95 4.08 1xf5A1 SER 58 HB3 0.10 -0.00 -0.60 -0.04 3.93 3.39 1xf5A1 THR 59 H -0.09 0.46 0.32 -0.55 8.28 8.42 1xf5A1 THR 59 HA -0.11 0.14 0.98 -0.75 4.39 4.64 1xf5A1 THR 59 HB -0.58 -0.02 0.20 -0.04 4.32 3.88 1xf5A1 THR 59 HG23 -0.22 0.01 -0.02 -0.04 1.22 0.94 1xf5A1 ARG 60 H -0.09 0.18 0.16 -0.55 8.46 8.16 1xf5A1 ARG 60 HA -0.08 0.12 0.77 -0.75 4.34 4.39 1xf5A1 ARG 60 HB2 -0.02 0.02 0.15 -0.04 1.90 2.02 1xf5A1 ARG 60 HB3 -0.02 -0.10 0.16 -0.04 1.80 1.80 1xf5A1 ARG 60 HG2 0.00 0.08 -0.08 -0.04 1.67 1.63 1xf5A1 ARG 60 HG3 -0.02 0.02 0.07 -0.04 1.67 1.70 1xf5A1 ARG 60 HD2 0.06 0.11 -0.43 -0.04 3.22 2.92 1xf5A1 ARG 60 HD3 0.07 0.13 -0.00 -0.04 3.22 3.37 1xf5A1 GLU 61 H -0.03 0.60 0.23 -0.55 8.60 8.86 1xf5A1 GLU 61 HA 0.22 -0.04 0.36 -0.75 4.29 4.08 1xf5A1 GLU 61 HB2 0.13 -0.11 -0.16 -0.04 2.09 1.91 1xf5A1 GLU 61 HB3 0.01 0.11 -0.03 -0.04 1.99 2.04 1xf5A1 GLU 61 HG2 0.02 0.04 -0.10 -0.04 2.34 2.26 1xf5A1 GLU 61 HG3 0.03 0.26 -0.20 -0.04 2.34 2.39 1xf5A1 SER 62 H 0.08 0.05 0.13 -0.55 8.46 8.17 1xf5A1 SER 62 HA 0.03 0.09 0.47 -0.75 4.49 4.32 1xf5A1 SER 62 HB2 0.04 0.02 0.12 -0.04 3.95 4.09 1xf5A1 SER 62 HB3 0.03 -0.02 0.12 -0.04 3.93 4.02 1xf5A1 GLY 63 H 0.02 0.13 0.13 -0.55 8.43 8.16 1xf5A1 GLY 63 HA2 0.01 -0.04 0.33 -0.51 4.01 3.80 1xf5A1 GLY 63 HA3 0.00 0.15 0.64 -0.51 4.01 4.29 1xf5A1 VAL 64 H -0.00 0.38 -0.41 -0.55 8.24 7.66 1xf5A1 VAL 64 HA -0.04 0.12 0.68 -0.75 4.13 4.14 1xf5A1 VAL 64 HB -0.04 0.11 0.10 -0.04 2.12 2.24 1xf5A1 VAL 64 HG13 -0.22 0.02 -0.06 -0.04 0.97 0.67 1xf5A1 VAL 64 HG23 -0.09 -0.01 -0.04 -0.04 0.95 0.78 1xf5A1 PRO 65 HA 0.06 0.04 0.45 -0.51 4.44 4.48 1xf5A1 PRO 65 HB2 0.12 -0.14 0.06 -0.04 2.28 2.28 1xf5A1 PRO 65 HB3 0.08 0.08 0.13 -0.04 2.02 2.27 1xf5A1 PRO 65 HG2 0.49 -0.04 0.10 -0.04 2.03 2.53 1xf5A1 PRO 65 HG3 0.23 0.06 0.08 -0.04 2.03 2.36 1xf5A1 PRO 65 HD2 0.00 0.11 0.25 -0.04 3.68 4.00 1xf5A1 PRO 65 HD3 0.06 0.22 0.24 -0.04 3.65 4.13 1xf5A1 ASP 66 H 0.05 0.12 0.18 -0.55 8.40 8.20 1xf5A1 ASP 66 HA 0.05 0.21 0.42 -0.75 4.63 4.57 1xf5A1 ASP 66 HB2 0.01 0.04 0.11 -0.04 2.71 2.83 1xf5A1 ASP 66 HB3 0.02 0.02 0.15 -0.04 2.70 2.85 1xf5A1 ARG 67 H 0.07 -0.04 -0.67 -0.55 8.46 7.27 1xf5A1 ARG 67 HA -0.07 0.01 0.36 -0.75 4.34 3.88 1xf5A1 ARG 67 HB2 -0.13 0.09 -0.04 -0.04 1.90 1.77 1xf5A1 ARG 67 HB3 -0.24 -0.17 0.00 -0.04 1.80 1.35 1xf5A1 ARG 67 HG2 -0.05 0.01 0.01 -0.04 1.67 1.60 1xf5A1 ARG 67 HG3 0.01 -0.08 -0.00 -0.04 1.67 1.56 1xf5A1 ARG 67 HD2 -0.00 0.03 -0.00 -0.04 3.22 3.21 1xf5A1 ARG 67 HD3 0.07 0.00 0.00 -0.04 3.22 3.26 1xf5A1 PHE 68 H 0.29 0.39 -0.25 -0.55 8.34 8.23 1xf5A1 PHE 68 HA -0.11 0.33 0.85 -0.75 4.62 4.93 1xf5A1 PHE 68 HB2 -0.04 0.10 0.04 -0.04 3.15 3.21 1xf5A1 PHE 68 HB3 -0.09 -0.06 -0.10 -0.04 3.06 2.77 1xf5A1 PHE 68 HD2 -0.05 0.06 -0.06 -0.04 7.28 7.19 1xf5A1 PHE 68 HE2 0.10 -0.00 -0.08 -0.04 7.38 7.35 1xf5A1 PHE 68 HZ 0.10 0.03 -0.08 -0.04 7.32 7.33 1xf5A1 THR 69 H -0.07 0.45 0.33 -0.55 8.28 8.44 1xf5A1 THR 69 HA 0.00 0.16 0.90 -0.75 4.39 4.70 1xf5A1 THR 69 HB -0.06 -0.07 0.03 -0.04 4.32 4.18 1xf5A1 THR 69 HG23 -0.02 -0.01 -0.20 -0.04 1.22 0.95 1xf5A1 GLY 70 H 0.00 0.19 0.17 -0.55 8.43 8.25 1xf5A1 GLY 70 HA2 -0.06 0.28 1.11 -0.51 4.01 4.84 1xf5A1 GLY 70 HA3 0.10 0.03 0.46 -0.51 4.01 4.09 1xf5A1 ARG 71 H 0.14 0.46 0.38 -0.55 8.46 8.89 1xf5A1 ARG 71 HA 0.10 0.22 0.89 -0.75 4.34 4.80 1xf5A1 ARG 71 HB2 0.06 -0.04 -0.02 -0.04 1.90 1.86 1xf5A1 ARG 71 HB3 0.05 -0.12 0.14 -0.04 1.80 1.82 1xf5A1 ARG 71 HG2 0.02 0.07 -0.13 -0.04 1.67 1.59 1xf5A1 ARG 71 HG3 0.01 -0.00 -0.45 -0.04 1.67 1.19 1xf5A1 ARG 71 HD2 -0.00 -0.02 -0.11 -0.04 3.22 3.06 1xf5A1 ARG 71 HD3 0.00 -0.03 -0.05 -0.04 3.22 3.10 1xf5A1 GLY 72 H 0.07 0.08 0.14 -0.55 8.43 8.17 1xf5A1 GLY 72 HA2 -0.05 -0.01 0.45 -0.51 4.01 3.89 1xf5A1 GLY 72 HA3 0.04 0.22 1.09 -0.51 4.01 4.86 1xf5A1 SER 73 H -0.37 0.37 0.21 -0.55 8.46 8.11 1xf5A1 SER 73 HA 0.13 0.03 0.41 -0.75 4.49 4.31 1xf5A1 SER 73 HB2 0.02 0.22 -0.01 -0.04 3.95 4.14 1xf5A1 SER 73 HB3 -0.05 -0.04 -0.07 -0.04 3.93 3.74 1xf5A1 GLY 74 H 0.07 0.15 0.00 -0.55 8.43 8.10 1xf5A1 GLY 74 HA2 -0.04 -0.06 0.39 -0.51 4.01 3.79 1xf5A1 GLY 74 HA3 -0.12 0.23 0.85 -0.51 4.01 4.46 1xf5A1 THR 75 H -0.24 0.19 0.13 -0.55 8.28 7.80 1xf5A1 THR 75 HA 0.04 0.22 0.80 -0.75 4.39 4.69 1xf5A1 THR 75 HB 0.00 0.22 0.16 -0.04 4.32 4.65 1xf5A1 THR 75 HG23 0.01 0.00 -0.38 -0.04 1.22 0.80 1xf5A1 ASP 76 H -0.49 0.04 0.01 -0.55 8.40 7.42 1xf5A1 ASP 76 HA -0.12 0.29 1.07 -0.75 4.63 5.12 1xf5A1 ASP 76 HB2 -0.18 -0.04 0.19 -0.04 2.71 2.64 1xf5A1 ASP 76 HB3 -0.08 0.07 0.02 -0.04 2.70 2.67 1xf5A1 PHE 77 H 0.14 0.77 0.37 -0.55 8.34 9.08 1xf5A1 PHE 77 HA 0.14 0.20 1.01 -0.75 4.62 5.21 1xf5A1 PHE 77 HB2 0.15 -0.02 -0.07 -0.04 3.15 3.17 1xf5A1 PHE 77 HB3 0.30 0.15 0.04 -0.04 3.06 3.51 1xf5A1 PHE 77 HD2 0.05 0.21 -0.30 -0.04 7.28 7.21 1xf5A1 PHE 77 HE2 -0.00 0.05 -0.33 -0.04 7.38 7.06 1xf5A1 PHE 77 HZ -0.03 -0.12 -0.27 -0.04 7.32 6.85 1xf5A1 THR 78 H 0.40 0.53 0.28 -0.55 8.28 8.94 1xf5A1 THR 78 HA 0.33 0.24 0.97 -0.75 4.39 5.18 1xf5A1 THR 78 HB -0.00 0.08 0.05 -0.04 4.32 4.41 1xf5A1 THR 78 HG23 0.09 -0.03 -0.24 -0.04 1.22 1.00 1xf5A1 LEU 79 H -0.36 0.53 0.31 -0.55 8.37 8.30 1xf5A1 LEU 79 HA -0.60 0.24 0.94 -0.75 4.35 4.17 1xf5A1 LEU 79 HB2 -3.20 -0.02 -0.14 -0.04 1.64 -1.76 1xf5A1 LEU 79 HB3 -1.29 -0.04 0.01 -0.04 1.64 0.28 1xf5A1 LEU 79 HG -0.47 0.03 -0.32 -0.04 1.64 0.84 1xf5A1 LEU 79 HD13 -0.41 0.01 -0.14 -0.04 0.93 0.34 1xf5A1 LEU 79 HD23 -0.34 -0.01 -0.18 -0.04 0.89 0.32 1xf5A1 THR 80 H -0.25 0.41 0.30 -0.55 8.28 8.19 1xf5A1 THR 80 HA -0.23 0.33 1.15 -0.75 4.39 4.90 1xf5A1 THR 80 HB -0.12 0.02 0.08 -0.04 4.32 4.25 1xf5A1 THR 80 HG23 -0.12 0.01 -0.22 -0.04 1.22 0.85 1xf5A1 ILE 81 H -0.24 0.54 0.23 -0.55 8.25 8.23 1xf5A1 ILE 81 HA -0.47 0.31 0.84 -0.75 4.18 4.11 1xf5A1 ILE 81 HB -0.34 -0.01 0.09 -0.04 1.89 1.59 1xf5A1 ILE 81 HG12 -0.79 0.01 -0.15 -0.04 1.49 0.52 1xf5A1 ILE 81 HG13 -1.00 0.10 -0.20 -0.04 1.21 0.06 1xf5A1 ILE 81 HG23 -0.45 -0.02 -0.22 -0.04 0.93 0.19 1xf5A1 ILE 81 HD13 -0.38 -0.05 -0.39 -0.04 0.88 0.02 1xf5A1 SER 82 H -0.22 0.63 0.19 -0.55 8.46 8.51 1xf5A1 SER 82 HA -0.12 0.03 0.57 -0.75 4.49 4.22 1xf5A1 SER 82 HB2 -0.08 -0.01 0.00 -0.04 3.95 3.82 1xf5A1 SER 82 HB3 -0.09 0.05 0.08 -0.04 3.93 3.93 1xf5A1 SER 83 H -0.16 0.04 -0.18 -0.55 8.46 7.62 1xf5A1 SER 83 HA -0.08 0.37 0.66 -0.75 4.49 4.70 1xf5A1 SER 83 HB2 -0.06 0.04 -0.13 -0.04 3.95 3.76 1xf5A1 SER 83 HB3 -0.07 -0.08 0.11 -0.04 3.93 3.84 1xf5A1 VAL 84 H -0.11 0.72 -0.20 -0.55 8.24 8.10 1xf5A1 VAL 84 HA -0.12 -0.05 0.24 -0.75 4.13 3.45 1xf5A1 VAL 84 HB -0.06 -0.00 -0.04 -0.04 2.12 1.97 1xf5A1 VAL 84 HG13 -0.04 -0.01 -0.29 -0.04 0.97 0.59 1xf5A1 VAL 84 HG23 -0.14 0.08 -0.08 -0.04 0.95 0.77 1xf5A1 GLN 85 H -0.03 0.13 0.15 -0.55 8.47 8.17 1xf5A1 GLN 85 HA -0.02 0.18 0.89 -0.75 4.36 4.65 1xf5A1 GLN 85 HB2 0.01 -0.06 0.03 -0.04 2.15 2.09 1xf5A1 GLN 85 HB3 -0.00 -0.03 0.17 -0.04 2.02 2.12 1xf5A1 GLN 85 HG2 -0.02 0.02 -0.07 -0.04 2.40 2.29 1xf5A1 GLN 85 HG3 -0.04 0.22 -0.09 -0.04 2.39 2.44 1xf5A1 GLN 85 HE21 0.01 -0.04 0.01 -0.04 6.97 6.90 1xf5A1 GLN 85 HE22 -0.02 0.11 0.02 -0.04 7.69 7.76 1xf5A1 ALA 86 H -0.01 0.20 0.16 -0.55 8.40 8.21 1xf5A1 ALA 86 HA -0.00 0.07 0.41 -0.75 4.34 4.07 1xf5A1 ALA 86 HB3 -0.02 0.04 0.04 -0.04 1.41 1.43 1xf5A1 GLU 87 H 0.02 0.03 -0.18 -0.55 8.60 7.92 1xf5A1 GLU 87 HA 0.03 0.17 0.49 -0.75 4.29 4.23 1xf5A1 GLU 87 HB2 0.04 0.04 0.16 -0.04 2.09 2.29 1xf5A1 GLU 87 HB3 0.03 0.01 0.11 -0.04 1.99 2.09 1xf5A1 GLU 87 HG2 0.04 -0.09 -0.00 -0.04 2.34 2.25 1xf5A1 GLU 87 HG3 0.09 0.04 -0.25 -0.04 2.34 2.18 1xf5A1 ASP 88 H 0.07 0.30 -0.80 -0.55 8.40 7.42 1xf5A1 ASP 88 HA 0.25 0.17 0.70 -0.75 4.63 5.00 1xf5A1 ASP 88 HB2 0.07 0.15 -0.05 -0.04 2.71 2.83 1xf5A1 ASP 88 HB3 0.18 -0.02 -0.02 -0.04 2.70 2.81 1xf5A1 GLN 89 H 0.07 0.34 -0.07 -0.55 8.47 8.26 1xf5A1 GLN 89 HA 0.11 0.26 0.53 -0.75 4.36 4.50 1xf5A1 GLN 89 HB2 0.02 0.01 0.18 -0.04 2.15 2.32 1xf5A1 GLN 89 HB3 0.04 -0.06 0.13 -0.04 2.02 2.08 1xf5A1 GLN 89 HG2 0.04 -0.14 0.07 -0.04 2.40 2.33 1xf5A1 GLN 89 HG3 0.03 0.02 0.20 -0.04 2.39 2.60 1xf5A1 GLN 89 HE21 -0.08 0.26 -0.42 -0.04 6.97 6.69 1xf5A1 GLN 89 HE22 -0.03 0.01 -0.13 -0.04 7.69 7.50 1xf5A1 ALA 90 H 0.15 0.37 0.49 -0.55 8.40 8.86 1xf5A1 ALA 90 HA 0.00 -0.02 0.48 -0.75 4.34 4.05 1xf5A1 ALA 90 HB3 -0.17 0.10 -0.23 -0.04 1.41 1.07 1xf5A1 VAL 91 H -0.08 0.68 0.36 -0.55 8.24 8.65 1xf5A1 VAL 91 HA 0.02 0.22 0.91 -0.75 4.13 4.52 1xf5A1 VAL 91 HB -0.00 0.00 0.07 -0.04 2.12 2.15 1xf5A1 VAL 91 HG13 -0.45 -0.00 -0.22 -0.04 0.97 0.25 1xf5A1 VAL 91 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.85 1xf5A1 TYR 92 H 0.13 0.45 0.27 -0.55 8.29 8.59 1xf5A1 TYR 92 HA 0.19 0.35 1.18 -0.75 4.56 5.52 1xf5A1 TYR 92 HB2 0.13 -0.01 0.10 -0.04 3.06 3.24 1xf5A1 TYR 92 HB3 0.30 -0.03 -0.06 -0.04 2.98 3.15 1xf5A1 TYR 92 HD2 0.11 0.07 -0.15 -0.04 7.15 7.13 1xf5A1 TYR 92 HE2 0.17 0.05 -0.09 -0.04 6.85 6.93 1xf5A1 TYR 93 H 0.51 0.65 0.30 -0.55 8.29 9.21 1xf5A1 TYR 93 HA 0.25 0.13 1.06 -0.75 4.56 5.25 1xf5A1 TYR 93 HB2 0.25 -0.06 -0.02 -0.04 3.06 3.19 1xf5A1 TYR 93 HB3 0.27 0.07 -0.06 -0.04 2.98 3.22 1xf5A1 TYR 93 HD2 0.07 0.11 -0.21 -0.04 7.15 7.08 1xf5A1 TYR 93 HE2 -0.02 0.07 -0.20 -0.04 6.85 6.65 1xf5A1 CYS 94 H 0.11 0.09 0.21 -0.55 8.50 8.37 1xf5A1 CYS 94 HA -0.46 0.40 1.05 -0.75 4.58 4.81 1xf5A1 CYS 94 HB2 -0.88 0.02 -0.05 -0.04 2.97 2.02 1xf5A1 CYS 94 HB3 -1.92 0.02 -0.10 -0.04 2.97 0.93 1xf5A1 LYS 95 H -0.21 0.52 0.30 -0.55 8.42 8.47 1xf5A1 LYS 95 HA -0.24 0.33 1.03 -0.75 4.32 4.68 1xf5A1 LYS 95 HB2 -0.34 0.00 -0.22 -0.04 1.87 1.27 1xf5A1 LYS 95 HB3 0.12 -0.08 -0.03 -0.04 1.79 1.77 1xf5A1 LYS 95 HG2 -0.35 0.03 -0.48 -0.04 1.46 0.62 1xf5A1 LYS 95 HG3 -1.20 0.07 -0.24 -0.04 1.46 0.05 1xf5A1 LYS 95 HD2 -0.62 0.01 -0.18 -0.04 1.69 0.86 1xf5A1 LYS 95 HD3 -0.28 -0.03 -0.17 -0.04 1.68 1.16 1xf5A1 LYS 95 HE2 -0.12 0.02 -0.25 -0.04 2.99 2.61 1xf5A1 LYS 95 HE3 -0.02 -0.00 -0.13 -0.04 2.99 2.80 1xf5A1 GLN 96 H -0.19 0.58 0.31 -0.55 8.47 8.63 1xf5A1 GLN 96 HA -0.10 0.25 1.10 -0.75 4.36 4.86 1xf5A1 GLN 96 HB2 0.01 -0.07 0.13 -0.04 2.15 2.18 1xf5A1 GLN 96 HB3 -0.07 -0.01 0.01 -0.04 2.02 1.91 1xf5A1 GLN 96 HG2 0.01 0.02 -0.02 -0.04 2.40 2.37 1xf5A1 GLN 96 HG3 -0.07 0.05 0.22 -0.04 2.39 2.55 1xf5A1 GLN 96 HE21 -0.03 0.36 -0.01 -0.04 6.97 7.25 1xf5A1 GLN 96 HE22 -0.05 -0.10 0.29 -0.04 7.69 7.78 1xf5A1 ALA 97 H 0.07 0.67 0.30 -0.55 8.40 8.89 1xf5A1 ALA 97 HA -0.03 0.18 0.71 -0.75 4.34 4.43 1xf5A1 ALA 97 HB3 0.02 -0.00 -0.00 -0.04 1.41 1.38 1xf5A1 TYR 98 H 0.18 0.08 0.01 -0.55 8.29 8.02 1xf5A1 TYR 98 HA -0.04 0.06 0.56 -0.75 4.56 4.39 1xf5A1 TYR 98 HB2 0.12 -0.10 0.21 -0.04 3.06 3.25 1xf5A1 TYR 98 HB3 0.04 0.03 0.17 -0.04 2.98 3.18 1xf5A1 TYR 98 HD2 0.08 0.03 0.00 -0.04 7.15 7.23 1xf5A1 TYR 98 HE2 0.06 -0.06 -0.12 -0.04 6.85 6.70 1xf5A1 ILE 99 H 0.05 0.13 -0.07 -0.55 8.25 7.81 1xf5A1 ILE 99 HA -0.20 0.20 0.83 -0.75 4.18 4.26 1xf5A1 ILE 99 HB -0.03 -0.03 0.05 -0.04 1.89 1.84 1xf5A1 ILE 99 HG12 -0.52 0.06 -0.16 -0.04 1.49 0.84 1xf5A1 ILE 99 HG13 -0.51 -0.22 -0.46 -0.04 1.21 -0.02 1xf5A1 ILE 99 HG23 -0.09 0.08 -0.07 -0.04 0.93 0.80 1xf5A1 ILE 99 HD13 0.03 -0.00 -0.07 -0.04 0.88 0.80 1xf5A1 PRO 100 HA -0.05 -0.08 0.14 -0.51 4.44 3.94 1xf5A1 PRO 100 HB2 -0.05 0.04 0.00 -0.04 2.28 2.23 1xf5A1 PRO 100 HB3 -0.05 -0.03 0.08 -0.04 2.02 1.99 1xf5A1 PRO 100 HG2 -0.07 0.03 0.03 -0.04 2.03 1.98 1xf5A1 PRO 100 HG3 -0.07 0.03 -0.04 -0.04 2.03 1.91 1xf5A1 PRO 100 HD2 -0.10 0.09 0.15 -0.04 3.68 3.78 1xf5A1 PRO 100 HD3 -0.12 0.21 0.01 -0.04 3.65 3.70 1xf5A1 PRO 101 HA -0.04 -0.04 0.39 -0.51 4.44 4.24 1xf5A1 PRO 101 HB2 -0.02 0.12 0.00 -0.04 2.28 2.35 1xf5A1 PRO 101 HB3 -0.02 -0.01 0.10 -0.04 2.02 2.05 1xf5A1 PRO 101 HG2 -0.01 0.03 0.01 -0.04 2.03 2.02 1xf5A1 PRO 101 HG3 -0.01 0.02 0.07 -0.04 2.03 2.07 1xf5A1 PRO 101 HD2 -0.01 0.11 0.38 -0.04 3.68 4.11 1xf5A1 PRO 101 HD3 -0.02 0.06 0.18 -0.04 3.65 3.83 1xf5A1 LEU 102 H -0.06 0.06 0.13 -0.55 8.37 7.95 1xf5A1 LEU 102 HA -0.11 0.25 0.59 -0.75 4.35 4.32 1xf5A1 LEU 102 HB2 -0.14 -0.05 0.11 -0.04 1.64 1.52 1xf5A1 LEU 102 HB3 -0.26 0.06 0.01 -0.04 1.64 1.41 1xf5A1 LEU 102 HG -0.07 -0.07 0.08 -0.04 1.64 1.55 1xf5A1 LEU 102 HD13 -0.07 -0.00 -0.03 -0.04 0.93 0.78 1xf5A1 LEU 102 HD23 -0.07 0.00 -0.03 -0.04 0.89 0.76 1xf5A1 THR 103 H -0.16 0.26 0.37 -0.55 8.28 8.20 1xf5A1 THR 103 HA -0.05 0.17 1.01 -0.75 4.39 4.77 1xf5A1 THR 103 HB 0.01 -0.01 0.13 -0.04 4.32 4.41 1xf5A1 THR 103 HG23 -0.01 0.09 -0.11 -0.04 1.22 1.16 1xf5A1 PHE 104 H 0.17 0.18 0.21 -0.55 8.34 8.36 1xf5A1 PHE 104 HA 0.00 0.22 1.15 -0.75 4.62 5.24 1xf5A1 PHE 104 HB2 -0.03 -0.01 0.08 -0.04 3.15 3.14 1xf5A1 PHE 104 HB3 0.03 0.10 0.09 -0.04 3.06 3.24 1xf5A1 PHE 104 HD2 -0.06 0.02 -0.13 -0.04 7.28 7.07 1xf5A1 PHE 104 HE2 -0.30 -0.02 -0.15 -0.04 7.38 6.88 1xf5A1 PHE 104 HZ -0.29 -0.02 -0.12 -0.04 7.32 6.85 1xf5A1 GLY 105 H 0.25 0.42 0.32 -0.55 8.43 8.87 1xf5A1 GLY 105 HA2 0.12 0.29 0.60 -0.51 4.01 4.51 1xf5A1 GLY 105 HA3 0.13 -0.09 0.32 -0.51 4.01 3.85 1xf5A1 ALA 106 H 0.11 0.11 0.23 -0.55 8.40 8.31 1xf5A1 ALA 106 HA 0.17 0.11 0.49 -0.75 4.34 4.35 1xf5A1 ALA 106 HB3 0.08 0.01 0.19 -0.04 1.41 1.65 1xf5A1 GLY 107 H 0.09 -0.15 -0.33 -0.55 8.43 7.50 1xf5A1 GLY 107 HA2 -0.29 0.17 0.33 -0.51 4.01 3.71 1xf5A1 GLY 107 HA3 -0.56 0.12 0.53 -0.51 4.01 3.59 1xf5A1 THR 108 H -0.04 0.31 0.25 -0.55 8.28 8.25 1xf5A1 THR 108 HA 0.04 0.41 0.89 -0.75 4.39 4.98 1xf5A1 THR 108 HB 0.15 -0.10 0.07 -0.04 4.32 4.40 1xf5A1 THR 108 HG23 0.06 -0.01 -0.46 -0.04 1.22 0.77 1xf5A1 LYS 109 H 0.04 0.57 0.31 -0.55 8.42 8.78 1xf5A1 LYS 109 HA 0.07 0.14 0.74 -0.75 4.32 4.52 1xf5A1 LYS 109 HB2 0.03 0.02 0.10 -0.04 1.87 1.98 1xf5A1 LYS 109 HB3 0.05 -0.06 0.20 -0.04 1.79 1.94 1xf5A1 LYS 109 HG2 0.08 -0.04 -0.32 -0.04 1.46 1.13 1xf5A1 LYS 109 HG3 0.07 0.05 -0.05 -0.04 1.46 1.49 1xf5A1 LYS 109 HD2 0.08 -0.02 -0.07 -0.04 1.69 1.63 1xf5A1 LYS 109 HD3 0.05 0.01 -0.03 -0.04 1.68 1.67 1xf5A1 LYS 109 HE2 0.04 0.01 -0.04 -0.04 2.99 2.97 1xf5A1 LYS 109 HE3 0.06 -0.03 -0.09 -0.04 2.99 2.89 1xf5A1 LEU 110 H 0.15 0.70 0.41 -0.55 8.37 9.09 1xf5A1 LEU 110 HA 0.07 0.16 1.07 -0.75 4.35 4.91 1xf5A1 LEU 110 HB2 0.09 -0.02 -0.08 -0.04 1.64 1.58 1xf5A1 LEU 110 HB3 0.32 0.09 0.21 -0.04 1.64 2.22 1xf5A1 LEU 110 HG 0.07 -0.01 -0.43 -0.04 1.64 1.22 1xf5A1 LEU 110 HD13 -0.02 0.00 -0.14 -0.04 0.93 0.73 1xf5A1 LEU 110 HD23 -0.02 0.03 -0.17 -0.04 0.89 0.69 1xf5A1 GLU 111 H 0.08 0.79 0.41 -0.55 8.60 9.33 1xf5A1 GLU 111 HA 0.09 0.16 1.00 -0.75 4.29 4.78 1xf5A1 GLU 111 HB2 0.13 -0.01 0.02 -0.04 2.09 2.19 1xf5A1 GLU 111 HB3 0.20 0.02 0.13 -0.04 1.99 2.29 1xf5A1 GLU 111 HG2 0.12 0.05 -0.14 -0.04 2.34 2.33 1xf5A1 GLU 111 HG3 0.10 -0.02 -0.23 -0.04 2.34 2.15 1xf5A1 LEU 112 H 0.09 0.14 0.18 -0.55 8.37 8.23 1xf5A1 LEU 112 HA 0.04 0.30 0.94 -0.75 4.35 4.87 1xf5A1 LEU 112 HB2 0.01 -0.05 0.03 -0.04 1.64 1.60 1xf5A1 LEU 112 HB3 -0.01 0.03 -0.08 -0.04 1.64 1.53 1xf5A1 LEU 112 HG -0.02 0.09 0.07 -0.04 1.64 1.73 1xf5A1 LEU 112 HD13 -0.00 0.01 -0.38 -0.04 0.93 0.52 1xf5A1 LEU 112 HD23 -0.04 -0.03 -0.11 -0.04 0.89 0.67 1xf5A1 LYS 113 H 0.02 0.69 0.19 -0.55 8.42 8.77 1xf5A1 LYS 113 HA 0.19 0.12 0.77 -0.75 4.32 4.64 1xf5A1 LYS 113 HB2 0.03 -0.09 -0.29 -0.04 1.87 1.48 1xf5A1 LYS 113 HB3 0.09 0.03 -0.08 -0.04 1.79 1.80 1xf5A1 LYS 113 HG2 0.16 0.02 -0.19 -0.04 1.46 1.40 1xf5A1 LYS 113 HG3 0.09 -0.09 -0.57 -0.04 1.46 0.84 1xf5A1 LYS 113 HD2 0.05 0.40 -0.29 -0.04 1.69 1.81 1xf5A1 LYS 113 HD3 0.04 -0.10 -0.17 -0.04 1.68 1.41 1xf5A1 LYS 113 HE2 0.05 -0.01 -0.03 -0.04 2.99 2.95 1xf5A1 LYS 113 HE3 0.09 0.00 -0.07 -0.04 2.99 2.97 1xf5A1 ARG 114 H -0.68 0.24 0.10 -0.55 8.46 7.58 1xf5A1 ARG 114 HA -0.16 0.09 0.66 -0.75 4.34 4.18 1xf5A1 ARG 114 HB2 -0.22 -0.08 0.13 -0.04 1.90 1.69 1xf5A1 ARG 114 HB3 -0.23 0.01 -0.16 -0.04 1.80 1.39 1xf5A1 ARG 114 HG2 -0.72 0.03 -0.19 -0.04 1.67 0.75 1xf5A1 ARG 114 HG3 -1.30 0.01 -0.24 -0.04 1.67 0.11 1xf5A1 ARG 114 HD2 -0.16 0.11 -0.07 -0.04 3.22 3.06 1xf5A1 ARG 114 HD3 -0.15 -0.01 -0.35 -0.04 3.22 2.67 1xf5A1 ALA 115 H -0.11 0.10 0.12 -0.55 8.40 7.96 1xf5A1 ALA 115 HA 0.01 0.01 0.49 -0.75 4.34 4.09 1xf5A1 ALA 115 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 1xf5A1 ASP 116 H 0.10 0.02 0.16 -0.55 8.40 8.13 1xf5A1 ASP 116 HA 0.40 0.13 0.31 -0.75 4.63 4.72 1xf5A1 ASP 116 HB2 0.09 -0.06 0.10 -0.04 2.71 2.80 1xf5A1 ASP 116 HB3 0.12 0.06 0.14 -0.04 2.70 2.99 1xf5A1 ALA 117 H 0.36 0.62 0.37 -0.55 8.40 9.21 1xf5A1 ALA 117 HA 0.15 0.05 0.72 -0.75 4.34 4.50 1xf5A1 ALA 117 HB3 0.16 0.02 -0.03 -0.04 1.41 1.52 1xf5A1 ALA 118 H 0.15 0.12 0.15 -0.55 8.40 8.27 1xf5A1 ALA 118 HA 0.32 0.05 0.66 -0.75 4.34 4.62 1xf5A1 ALA 118 HB3 0.11 0.02 0.07 -0.04 1.41 1.57 1xf5A1 PRO 119 HA 0.25 0.26 0.22 -0.51 4.44 4.66 1xf5A1 PRO 119 HB2 -0.01 -0.04 -0.09 -0.04 2.28 2.10 1xf5A1 PRO 119 HB3 0.06 -0.01 -0.15 -0.04 2.02 1.88 1xf5A1 PRO 119 HG2 -0.34 -0.02 -0.07 -0.04 2.03 1.57 1xf5A1 PRO 119 HG3 -0.59 0.08 -0.05 -0.04 2.03 1.42 1xf5A1 PRO 119 HD2 0.04 0.08 0.13 -0.04 3.68 3.88 1xf5A1 PRO 119 HD3 0.10 0.09 0.23 -0.04 3.65 4.02 1xf5A1 THR 120 H 0.14 0.54 0.20 -0.55 8.28 8.61 1xf5A1 THR 120 HA 0.06 0.10 0.76 -0.75 4.39 4.56 1xf5A1 THR 120 HB 0.06 0.03 0.09 -0.04 4.32 4.45 1xf5A1 THR 120 HG23 0.08 -0.01 0.11 -0.04 1.22 1.36 1xf5A1 VAL 121 H 0.04 0.19 0.07 -0.55 8.24 7.99 1xf5A1 VAL 121 HA 0.09 0.40 1.06 -0.75 4.13 4.93 1xf5A1 VAL 121 HB -0.00 -0.00 -0.02 -0.04 2.12 2.05 1xf5A1 VAL 121 HG13 -0.03 0.00 -0.24 -0.04 0.97 0.66 1xf5A1 VAL 121 HG23 0.00 0.02 -0.20 -0.04 0.95 0.73 1xf5A1 SER 122 H 0.14 0.51 0.39 -0.55 8.46 8.96 1xf5A1 SER 122 HA -0.05 0.17 0.89 -0.75 4.49 4.75 1xf5A1 SER 122 HB2 0.40 -0.09 0.08 -0.04 3.95 4.30 1xf5A1 SER 122 HB3 -0.16 0.04 0.03 -0.04 3.93 3.79 1xf5A1 ILE 123 H -0.26 0.27 0.20 -0.55 8.25 7.91 1xf5A1 ILE 123 HA 0.08 0.30 1.07 -0.75 4.18 4.88 1xf5A1 ILE 123 HB 0.02 -0.03 -0.21 -0.04 1.89 1.63 1xf5A1 ILE 123 HG12 0.42 -0.01 -0.28 -0.04 1.49 1.58 1xf5A1 ILE 123 HG13 0.31 0.09 -0.11 -0.04 1.21 1.46 1xf5A1 ILE 123 HG23 0.09 -0.02 -0.14 -0.04 0.93 0.83 1xf5A1 ILE 123 HD13 0.25 -0.03 -0.22 -0.04 0.88 0.84 1xf5A1 PHE 124 H 0.27 0.70 0.29 -0.55 8.34 9.05 1xf5A1 PHE 124 HA -0.08 0.22 1.03 -0.75 4.62 5.04 1xf5A1 PHE 124 HB2 -0.05 -0.11 0.13 -0.04 3.15 3.07 1xf5A1 PHE 124 HB3 -0.05 0.08 0.04 -0.04 3.06 3.09 1xf5A1 PHE 124 HD2 -0.02 0.08 -0.13 -0.04 7.28 7.16 1xf5A1 PHE 124 HE2 0.25 -0.03 -0.12 -0.04 7.38 7.44 1xf5A1 PHE 124 HZ 0.18 -0.01 -0.08 -0.04 7.32 7.37 1xf5A1 PRO 125 HA -0.12 0.06 0.45 -0.51 4.44 4.32 1xf5A1 PRO 125 HB2 -0.25 0.08 -0.03 -0.04 2.28 2.05 1xf5A1 PRO 125 HB3 -0.51 0.01 0.08 -0.04 2.02 1.56 1xf5A1 PRO 125 HG2 -0.58 0.03 0.03 -0.04 2.03 1.47 1xf5A1 PRO 125 HG3 -2.11 0.00 -0.03 -0.04 2.03 -0.15 1xf5A1 PRO 125 HD2 -0.17 0.08 0.16 -0.04 3.68 3.71 1xf5A1 PRO 125 HD3 -0.34 0.21 0.16 -0.04 3.65 3.63 1xf5A1 PRO 126 HA -0.17 0.10 0.56 -0.51 4.44 4.42 1xf5A1 PRO 126 HB2 -0.33 0.01 0.02 -0.04 2.28 1.93 1xf5A1 PRO 126 HB3 -0.31 -0.11 0.14 -0.04 2.02 1.69 1xf5A1 PRO 126 HG2 -1.59 0.02 -0.03 -0.04 2.03 0.38 1xf5A1 PRO 126 HG3 -0.54 0.14 -0.18 -0.04 2.03 1.41 1xf5A1 PRO 126 HD2 -0.26 0.07 0.15 -0.04 3.68 3.61 1xf5A1 PRO 126 HD3 -0.19 0.09 0.15 -0.04 3.65 3.67 1xf5A1 SER 127 H -0.09 0.07 0.20 -0.55 8.46 8.10 1xf5A1 SER 127 HA -0.04 0.17 0.52 -0.75 4.49 4.39 1xf5A1 SER 127 HB2 -0.03 -0.04 0.13 -0.04 3.95 3.97 1xf5A1 SER 127 HB3 -0.05 0.14 0.15 -0.04 3.93 4.14 1xf5A1 SER 128 H -0.02 0.21 0.19 -0.55 8.46 8.30 1xf5A1 SER 128 HA -0.01 0.14 0.41 -0.75 4.49 4.27 1xf5A1 SER 128 HB2 0.00 0.05 0.09 -0.04 3.95 4.06 1xf5A1 SER 128 HB3 -0.00 0.07 0.16 -0.04 3.93 4.12 1xf5A1 GLU 129 H -0.02 0.06 -0.18 -0.55 8.60 7.91 1xf5A1 GLU 129 HA -0.02 0.11 0.35 -0.75 4.29 3.98 1xf5A1 GLU 129 HB2 -0.02 0.01 0.08 -0.04 2.09 2.12 1xf5A1 GLU 129 HB3 -0.03 -0.04 0.00 -0.04 1.99 1.89 1xf5A1 GLU 129 HG2 -0.02 0.03 -0.14 -0.04 2.34 2.16 1xf5A1 GLU 129 HG3 -0.02 0.02 0.02 -0.04 2.34 2.33 1xf5A1 GLN 130 H -0.05 0.10 -0.36 -0.55 8.47 7.62 1xf5A1 GLN 130 HA -0.04 0.09 0.43 -0.75 4.36 4.09 1xf5A1 GLN 130 HB2 -0.07 -0.04 0.05 -0.04 2.15 2.06 1xf5A1 GLN 130 HB3 -0.09 0.11 0.07 -0.04 2.02 2.07 1xf5A1 GLN 130 HG2 -0.08 0.17 -0.42 -0.04 2.40 2.03 1xf5A1 GLN 130 HG3 -0.06 0.00 -0.04 -0.04 2.39 2.25 1xf5A1 GLN 130 HE21 -0.11 0.04 -0.16 -0.04 6.97 6.70 1xf5A1 GLN 130 HE22 -0.08 0.02 -0.14 -0.04 7.69 7.45 1xf5A1 LEU 131 H -0.04 0.34 -0.23 -0.55 8.37 7.89 1xf5A1 LEU 131 HA -0.03 0.17 0.51 -0.75 4.35 4.24 1xf5A1 LEU 131 HB2 -0.00 0.12 0.19 -0.04 1.64 1.92 1xf5A1 LEU 131 HB3 0.02 -0.04 0.05 -0.04 1.64 1.63 1xf5A1 LEU 131 HG -0.07 0.10 -0.06 -0.04 1.64 1.57 1xf5A1 LEU 131 HD13 0.07 -0.02 -0.04 -0.04 0.93 0.90 1xf5A1 LEU 131 HD23 -0.04 0.04 0.02 -0.04 0.89 0.87 1xf5A1 THR 132 H -0.01 0.42 -0.23 -0.55 8.28 7.91 1xf5A1 THR 132 HA -0.00 0.04 0.39 -0.75 4.39 4.07 1xf5A1 THR 132 HB -0.00 -0.04 0.14 -0.04 4.32 4.38 1xf5A1 THR 132 HG23 -0.00 0.06 0.05 -0.04 1.22 1.28 1xf5A1 SER 133 H -0.02 0.40 -0.72 -0.55 8.46 7.58 1xf5A1 SER 133 HA -0.01 0.18 0.87 -0.75 4.49 4.78 1xf5A1 SER 133 HB2 -0.02 -0.04 0.13 -0.04 3.95 3.98 1xf5A1 SER 133 HB3 -0.02 0.01 0.03 -0.04 3.93 3.91 1xf5A1 GLY 134 H -0.01 0.60 -0.06 -0.55 8.43 8.42 1xf5A1 GLY 134 HA2 0.00 -0.01 0.40 -0.51 4.01 3.89 1xf5A1 GLY 134 HA3 -0.00 0.07 0.52 -0.51 4.01 4.08 1xf5A1 GLY 135 H -0.03 0.31 -0.08 -0.55 8.43 8.09 1xf5A1 GLY 135 HA2 -0.04 0.16 0.93 -0.51 4.01 4.55 1xf5A1 GLY 135 HA3 -0.05 0.02 0.23 -0.51 4.01 3.70 1xf5A1 ALA 136 H -0.10 0.34 0.13 -0.55 8.40 8.23 1xf5A1 ALA 136 HA -0.23 0.04 0.58 -0.75 4.34 3.96 1xf5A1 ALA 136 HB3 -0.26 0.02 -0.28 -0.04 1.41 0.85 1xf5A1 SER 137 H -0.22 0.15 0.14 -0.55 8.46 7.98 1xf5A1 SER 137 HA -0.22 0.53 1.23 -0.75 4.49 5.27 1xf5A1 SER 137 HB2 -0.14 -0.07 0.02 -0.04 3.95 3.72 1xf5A1 SER 137 HB3 -0.16 0.04 -0.10 -0.04 3.93 3.68 1xf5A1 VAL 138 H -0.31 0.68 0.34 -0.55 8.24 8.40 1xf5A1 VAL 138 HA -0.03 0.31 0.92 -0.75 4.13 4.57 1xf5A1 VAL 138 HB -0.42 -0.06 0.13 -0.04 2.12 1.73 1xf5A1 VAL 138 HG13 0.57 0.01 -0.24 -0.04 0.97 1.27 1xf5A1 VAL 138 HG23 -0.15 -0.01 -0.14 -0.04 0.95 0.62 1xf5A1 VAL 139 H 0.09 0.46 0.20 -0.55 8.24 8.43 1xf5A1 VAL 139 HA 0.04 0.29 1.13 -0.75 4.13 4.83 1xf5A1 VAL 139 HB -0.14 -0.02 0.04 -0.04 2.12 1.96 1xf5A1 VAL 139 HG13 -0.64 0.00 -0.17 -0.04 0.97 0.11 1xf5A1 VAL 139 HG23 -0.13 -0.00 -0.18 -0.04 0.95 0.60 1xf5A1 CYS 140 H 0.09 0.68 0.38 -0.55 8.50 9.10 1xf5A1 CYS 140 HA 0.10 0.34 1.07 -0.75 4.58 5.33 1xf5A1 CYS 140 HB2 0.02 -0.03 -0.14 -0.04 2.97 2.78 1xf5A1 CYS 140 HB3 0.09 -0.03 0.13 -0.04 2.97 3.13 1xf5A1 PHE 141 H 0.23 0.59 0.31 -0.55 8.34 8.92 1xf5A1 PHE 141 HA 0.09 0.21 1.12 -0.75 4.62 5.29 1xf5A1 PHE 141 HB2 0.21 -0.02 0.17 -0.04 3.15 3.46 1xf5A1 PHE 141 HB3 0.11 -0.01 -0.00 -0.04 3.06 3.12 1xf5A1 PHE 141 HD2 0.20 0.04 -0.04 -0.04 7.28 7.44 1xf5A1 PHE 141 HE2 -0.25 -0.00 -0.10 -0.04 7.38 7.00 1xf5A1 PHE 141 HZ -0.12 -0.00 -0.09 -0.04 7.32 7.06 1xf5A1 LEU 142 H 0.25 0.65 0.23 -0.55 8.37 8.95 1xf5A1 LEU 142 HA 0.15 0.19 0.76 -0.75 4.35 4.70 1xf5A1 LEU 142 HB2 0.25 -0.05 0.16 -0.04 1.64 1.96 1xf5A1 LEU 142 HB3 0.03 0.02 -0.05 -0.04 1.64 1.59 1xf5A1 LEU 142 HG 0.05 0.04 -0.16 -0.04 1.64 1.52 1xf5A1 LEU 142 HD13 -0.10 -0.00 -0.18 -0.04 0.93 0.60 1xf5A1 LEU 142 HD23 -0.01 -0.06 -0.60 -0.04 0.89 0.18 1xf5A1 ASN 143 H 0.18 0.57 0.08 -0.55 8.53 8.80 1xf5A1 ASN 143 HA 0.09 0.10 1.07 -0.75 4.76 5.28 1xf5A1 ASN 143 HB2 0.06 0.11 0.08 -0.04 2.88 3.08 1xf5A1 ASN 143 HB3 0.00 -0.04 0.04 -0.04 2.79 2.75 1xf5A1 ASN 143 HD21 -0.24 -0.02 -0.06 -0.04 7.03 6.67 1xf5A1 ASN 143 HD22 -0.03 0.04 -0.04 -0.04 7.74 7.68 1xf5A1 ASN 144 H -0.09 0.03 0.08 -0.55 8.53 8.01 1xf5A1 ASN 144 HA -0.12 -0.05 0.31 -0.75 4.76 4.14 1xf5A1 ASN 144 HB2 0.03 0.13 -0.01 -0.04 2.88 3.00 1xf5A1 ASN 144 HB3 -0.00 -0.01 0.10 -0.04 2.79 2.84 1xf5A1 ASN 144 HD21 -0.04 -0.01 -0.03 -0.04 7.03 6.91 1xf5A1 ASN 144 HD22 -0.05 -0.04 -0.02 -0.04 7.74 7.59 1xf5A1 PHE 145 H -0.62 0.61 0.16 -0.55 8.34 7.95 1xf5A1 PHE 145 HA 0.11 0.26 0.69 -0.75 4.62 4.92 1xf5A1 PHE 145 HB2 -0.32 0.05 0.06 -0.04 3.15 2.91 1xf5A1 PHE 145 HB3 -0.07 -0.07 -0.35 -0.04 3.06 2.53 1xf5A1 PHE 145 HD2 -0.05 0.09 -0.42 -0.04 7.28 6.85 1xf5A1 PHE 145 HE2 0.05 0.14 -0.11 -0.04 7.38 7.41 1xf5A1 PHE 145 HZ 0.23 -0.00 -0.35 -0.04 7.32 7.15 1xf5A1 TYR 146 H 0.56 0.65 0.33 -0.55 8.29 9.27 1xf5A1 TYR 146 HA 0.37 0.05 0.34 -0.75 4.56 4.57 1xf5A1 TYR 146 HB2 0.20 0.11 -0.15 -0.04 3.06 3.18 1xf5A1 TYR 146 HB3 0.18 0.04 -0.06 -0.04 2.98 3.10 1xf5A1 TYR 146 HD2 0.26 0.03 -0.24 -0.04 7.15 7.15 1xf5A1 TYR 146 HE2 0.17 0.10 0.04 -0.04 6.85 7.11 1xf5A1 PRO 147 HA -1.72 0.14 0.33 -0.51 4.44 2.69 1xf5A1 PRO 147 HB2 -0.30 -0.09 0.13 -0.04 2.28 1.98 1xf5A1 PRO 147 HB3 -0.48 0.08 0.15 -0.04 2.02 1.73 1xf5A1 PRO 147 HG2 -0.06 0.02 0.03 -0.04 2.03 1.99 1xf5A1 PRO 147 HG3 -0.12 0.05 0.10 -0.04 2.03 2.02 1xf5A1 PRO 147 HD2 -0.10 0.08 0.45 -0.04 3.68 4.07 1xf5A1 PRO 147 HD3 0.00 0.10 0.25 -0.04 3.65 3.96 1xf5A1 LYS 148 H -0.49 0.13 0.11 -0.55 8.42 7.62 1xf5A1 LYS 148 HA -0.06 0.18 0.41 -0.75 4.32 4.10 1xf5A1 LYS 148 HB2 -0.67 0.04 0.08 -0.04 1.87 1.27 1xf5A1 LYS 148 HB3 -1.88 0.02 0.07 -0.04 1.79 -0.05 1xf5A1 LYS 148 HG2 -0.36 -0.07 0.05 -0.04 1.46 1.04 1xf5A1 LYS 148 HG3 -0.28 0.02 -0.21 -0.04 1.46 0.94 1xf5A1 LYS 148 HD2 -0.29 0.02 -0.03 -0.04 1.69 1.35 1xf5A1 LYS 148 HD3 -0.46 0.02 0.00 -0.04 1.68 1.20 1xf5A1 LYS 148 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.86 1xf5A1 LYS 148 HE3 -0.14 -0.02 -0.02 -0.04 2.99 2.77 1xf5A1 ASP 149 H -0.09 -0.02 -0.23 -0.55 8.40 7.52 1xf5A1 ASP 149 HA -0.08 0.07 0.50 -0.75 4.63 4.38 1xf5A1 ASP 149 HB2 -0.04 -0.03 0.04 -0.04 2.71 2.65 1xf5A1 ASP 149 HB3 -0.05 0.04 -0.01 -0.04 2.70 2.64 1xf5A1 ILE 150 H -0.00 0.20 0.17 -0.55 8.25 8.07 1xf5A1 ILE 150 HA -0.05 0.19 0.76 -0.75 4.18 4.33 1xf5A1 ILE 150 HB -0.20 0.09 -0.65 -0.04 1.89 1.08 1xf5A1 ILE 150 HG12 -0.77 0.06 -0.07 -0.04 1.49 0.66 1xf5A1 ILE 150 HG13 -1.48 -0.03 -0.19 -0.04 1.21 -0.53 1xf5A1 ILE 150 HG23 0.21 -0.02 -0.21 -0.04 0.93 0.87 1xf5A1 ILE 150 HD13 -0.25 -0.02 -0.13 -0.04 0.88 0.43 1xf5A1 ASN 151 H -0.03 0.51 0.28 -0.55 8.53 8.74 1xf5A1 ASN 151 HA 0.08 0.17 0.99 -0.75 4.76 5.24 1xf5A1 ASN 151 HB2 0.01 0.01 0.06 -0.04 2.88 2.92 1xf5A1 ASN 151 HB3 0.02 0.04 -0.02 -0.04 2.79 2.79 1xf5A1 ASN 151 HD21 0.01 -0.02 -0.07 -0.04 7.03 6.91 1xf5A1 ASN 151 HD22 0.00 -0.01 -0.11 -0.04 7.74 7.59 1xf5A1 VAL 152 H 0.06 0.20 0.16 -0.55 8.24 8.11 1xf5A1 VAL 152 HA -0.10 0.41 1.12 -0.75 4.13 4.81 1xf5A1 VAL 152 HB 0.01 -0.03 -0.04 -0.04 2.12 2.02 1xf5A1 VAL 152 HG13 -0.35 -0.00 -0.21 -0.04 0.97 0.37 1xf5A1 VAL 152 HG23 -0.03 -0.00 -0.28 -0.04 0.95 0.59 1xf5A1 LYS 153 H -0.20 0.53 0.30 -0.55 8.42 8.50 1xf5A1 LYS 153 HA 0.02 0.17 0.93 -0.75 4.32 4.68 1xf5A1 LYS 153 HB2 -0.07 -0.01 0.07 -0.04 1.87 1.82 1xf5A1 LYS 153 HB3 -0.02 0.02 -0.06 -0.04 1.79 1.69 1xf5A1 LYS 153 HG2 0.01 0.08 -0.04 -0.04 1.46 1.47 1xf5A1 LYS 153 HG3 -0.02 -0.00 -0.27 -0.04 1.46 1.12 1xf5A1 LYS 153 HD2 -0.01 -0.00 -0.09 -0.04 1.69 1.54 1xf5A1 LYS 153 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.58 1xf5A1 LYS 153 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1xf5A1 LYS 153 HE3 -0.00 0.00 -0.08 -0.04 2.99 2.87 1xf5A1 TRP 154 H 0.22 0.24 0.20 -0.55 7.97 8.08 1xf5A1 TRP 154 HA 0.01 0.27 1.10 -0.75 4.62 5.25 1xf5A1 TRP 154 HB2 0.01 0.16 0.17 -0.04 3.23 3.53 1xf5A1 TRP 154 HB3 0.02 -0.00 -0.04 -0.04 3.23 3.17 1xf5A1 TRP 154 HD1 0.00 0.03 -0.16 -0.04 7.22 7.06 1xf5A1 TRP 154 HE1 -0.03 -0.05 -0.26 -0.04 10.20 9.83 1xf5A1 TRP 154 HE3 0.07 0.05 -0.07 -0.04 7.59 7.59 1xf5A1 TRP 154 HZ2 -0.04 0.12 -0.18 -0.04 7.44 7.30 1xf5A1 TRP 154 HZ3 0.11 -0.05 -0.26 -0.04 7.13 6.89 1xf5A1 TRP 154 HH2 0.04 -0.04 -0.48 -0.04 7.19 6.67 1xf5A1 LYS 155 H 0.21 0.70 0.36 -0.55 8.42 9.14 1xf5A1 LYS 155 HA 0.06 0.38 0.79 -0.75 4.32 4.79 1xf5A1 LYS 155 HB2 -0.00 -0.00 -0.09 -0.04 1.87 1.73 1xf5A1 LYS 155 HB3 -0.02 -0.16 -0.35 -0.04 1.79 1.21 1xf5A1 LYS 155 HG2 0.00 0.03 -0.56 -0.04 1.46 0.89 1xf5A1 LYS 155 HG3 0.01 -0.04 -0.61 -0.04 1.46 0.77 1xf5A1 LYS 155 HD2 -0.03 -0.02 -0.23 -0.04 1.69 1.36 1xf5A1 LYS 155 HD3 -0.03 -0.04 -0.21 -0.04 1.68 1.36 1xf5A1 LYS 155 HE2 -0.01 0.06 -0.12 -0.04 2.99 2.87 1xf5A1 LYS 155 HE3 -0.02 -0.03 -0.16 -0.04 2.99 2.74 1xf5A1 ILE 156 H -0.06 0.84 0.13 -0.55 8.25 8.61 1xf5A1 ILE 156 HA -0.31 0.26 1.01 -0.75 4.18 4.40 1xf5A1 ILE 156 HB -0.23 0.04 0.12 -0.04 1.89 1.78 1xf5A1 ILE 156 HG12 0.15 0.01 -0.11 -0.04 1.49 1.50 1xf5A1 ILE 156 HG13 0.09 -0.07 -0.52 -0.04 1.21 0.67 1xf5A1 ILE 156 HG23 -0.59 -0.01 -0.12 -0.04 0.93 0.17 1xf5A1 ILE 156 HD13 0.01 0.01 -0.13 -0.04 0.88 0.73 1xf5A1 ASP 157 H -0.29 0.90 0.31 -0.55 8.40 8.77 1xf5A1 ASP 157 HA -0.14 -0.04 0.41 -0.75 4.63 4.11 1xf5A1 ASP 157 HB2 -0.17 0.18 -0.15 -0.04 2.71 2.53 1xf5A1 ASP 157 HB3 -0.08 0.05 0.29 -0.04 2.70 2.92 1xf5A1 GLY 158 H -0.10 0.10 -0.29 -0.55 8.43 7.60 1xf5A1 GLY 158 HA2 -0.05 -0.00 0.19 -0.51 4.01 3.64 1xf5A1 GLY 158 HA3 -0.05 0.10 0.30 -0.51 4.01 3.85 1xf5A1 SER 159 H -0.09 0.49 -0.73 -0.55 8.46 7.59 1xf5A1 SER 159 HA -0.03 0.10 0.80 -0.75 4.49 4.60 1xf5A1 SER 159 HB2 -0.09 0.11 0.13 -0.04 3.95 4.06 1xf5A1 SER 159 HB3 -0.04 0.03 0.02 -0.04 3.93 3.90 1xf5A1 GLU 160 H -0.00 0.10 0.17 -0.55 8.60 8.32 1xf5A1 GLU 160 HA 0.04 0.30 0.60 -0.75 4.29 4.48 1xf5A1 GLU 160 HB2 0.02 0.01 0.10 -0.04 2.09 2.17 1xf5A1 GLU 160 HB3 0.02 -0.05 0.12 -0.04 1.99 2.03 1xf5A1 GLU 160 HG2 0.05 -0.06 -0.28 -0.04 2.34 2.00 1xf5A1 GLU 160 HG3 0.06 0.07 0.08 -0.04 2.34 2.51 1xf5A1 ARG 161 H 0.12 0.61 0.30 -0.55 8.46 8.94 1xf5A1 ARG 161 HA 0.03 0.08 0.91 -0.75 4.34 4.60 1xf5A1 ARG 161 HB2 0.03 0.04 -0.15 -0.04 1.90 1.78 1xf5A1 ARG 161 HB3 0.11 -0.02 -0.04 -0.04 1.80 1.81 1xf5A1 ARG 161 HG2 -0.01 0.00 -0.11 -0.04 1.67 1.51 1xf5A1 ARG 161 HG3 -0.01 0.10 -0.31 -0.04 1.67 1.41 1xf5A1 ARG 161 HD2 0.00 -0.29 0.09 -0.04 3.22 2.99 1xf5A1 ARG 161 HD3 0.00 0.07 0.11 -0.04 3.22 3.36 1xf5A1 GLN 162 H 0.03 0.06 0.16 -0.55 8.47 8.18 1xf5A1 GLN 162 HA 0.07 0.24 0.96 -0.75 4.36 4.88 1xf5A1 GLN 162 HB2 0.03 -0.03 0.09 -0.04 2.15 2.21 1xf5A1 GLN 162 HB3 0.04 0.01 -0.00 -0.04 2.02 2.02 1xf5A1 GLN 162 HG2 0.05 0.02 0.04 -0.04 2.40 2.47 1xf5A1 GLN 162 HG3 0.06 0.04 -0.12 -0.04 2.39 2.33 1xf5A1 GLN 162 HE21 0.03 -0.00 -0.02 -0.04 6.97 6.93 1xf5A1 GLN 162 HE22 0.04 0.02 -0.01 -0.04 7.69 7.70 1xf5A1 ASN 163 H 0.01 -0.02 0.13 -0.55 8.53 8.10 1xf5A1 ASN 163 HA -0.00 0.11 0.64 -0.75 4.76 4.76 1xf5A1 ASN 163 HB2 -0.00 0.00 0.10 -0.04 2.88 2.94 1xf5A1 ASN 163 HB3 -0.01 0.03 0.06 -0.04 2.79 2.83 1xf5A1 ASN 163 HD21 0.01 0.02 0.03 -0.04 7.03 7.05 1xf5A1 ASN 163 HD22 0.01 0.02 0.04 -0.04 7.74 7.76 1xf5A1 GLY 164 H -0.02 0.12 0.21 -0.55 8.43 8.18 1xf5A1 GLY 164 HA2 -0.06 -0.00 0.37 -0.51 4.01 3.81 1xf5A1 GLY 164 HA3 -0.08 0.22 0.54 -0.51 4.01 4.18 1xf5A1 VAL 165 H -0.04 0.17 -0.12 -0.55 8.24 7.70 1xf5A1 VAL 165 HA -0.18 0.43 1.25 -0.75 4.13 4.87 1xf5A1 VAL 165 HB -0.15 0.01 -0.17 -0.04 2.12 1.77 1xf5A1 VAL 165 HG13 0.05 0.03 0.04 -0.04 0.97 1.05 1xf5A1 VAL 165 HG23 0.15 -0.02 -0.22 -0.04 0.95 0.81 1xf5A1 LEU 166 H -0.08 0.72 0.38 -0.55 8.37 8.84 1xf5A1 LEU 166 HA -0.01 0.14 0.93 -0.75 4.35 4.65 1xf5A1 LEU 166 HB2 -0.06 0.02 0.10 -0.04 1.64 1.65 1xf5A1 LEU 166 HB3 -0.05 0.00 -0.05 -0.04 1.64 1.50 1xf5A1 LEU 166 HG -0.01 0.02 0.02 -0.04 1.64 1.62 1xf5A1 LEU 166 HD13 -0.01 0.01 -0.11 -0.04 0.93 0.77 1xf5A1 LEU 166 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.74 1xf5A1 ASN 167 H -0.05 0.22 0.22 -0.55 8.53 8.37 1xf5A1 ASN 167 HA -0.27 0.37 1.18 -0.75 4.76 5.29 1xf5A1 ASN 167 HB2 -0.18 -0.02 0.07 -0.04 2.88 2.71 1xf5A1 ASN 167 HB3 -0.96 0.01 -0.01 -0.04 2.79 1.78 1xf5A1 ASN 167 HD21 0.14 0.02 -0.09 -0.04 7.03 7.07 1xf5A1 ASN 167 HD22 0.20 0.01 -0.03 -0.04 7.74 7.87 1xf5A1 SER 168 H -0.63 0.52 0.35 -0.55 8.46 8.16 1xf5A1 SER 168 HA -0.23 0.12 0.83 -0.75 4.49 4.45 1xf5A1 SER 168 HB2 -0.09 0.05 -0.18 -0.04 3.95 3.69 1xf5A1 SER 168 HB3 -0.11 -0.04 0.05 -0.04 3.93 3.79 1xf5A1 TRP 169 H 0.46 0.20 0.19 -0.55 7.97 8.28 1xf5A1 TRP 169 HA 0.13 0.19 1.15 -0.75 4.62 5.33 1xf5A1 TRP 169 HB2 0.09 -0.03 0.07 -0.04 3.23 3.32 1xf5A1 TRP 169 HB3 0.13 0.14 0.12 -0.04 3.23 3.58 1xf5A1 TRP 169 HD1 0.21 0.11 -0.01 -0.04 7.22 7.49 1xf5A1 TRP 169 HE1 0.07 0.05 -0.06 -0.04 10.20 10.23 1xf5A1 TRP 169 HE3 0.06 -0.01 0.05 -0.04 7.59 7.65 1xf5A1 TRP 169 HZ2 0.05 0.03 -0.03 -0.04 7.44 7.45 1xf5A1 TRP 169 HZ3 0.05 0.05 -0.03 -0.04 7.13 7.16 1xf5A1 TRP 169 HH2 0.05 0.01 -0.03 -0.04 7.19 7.18 1xf5A1 THR 170 H 0.26 0.46 0.26 -0.55 8.28 8.71 1xf5A1 THR 170 HA 0.12 0.10 0.70 -0.75 4.39 4.55 1xf5A1 THR 170 HB 0.08 -0.06 0.08 -0.04 4.32 4.38 1xf5A1 THR 170 HG23 -0.01 -0.00 -0.13 -0.04 1.22 1.04 1xf5A1 ASP 171 H 0.07 0.08 0.14 -0.55 8.40 8.14 1xf5A1 ASP 171 HA 0.14 0.07 0.50 -0.75 4.63 4.59 1xf5A1 ASP 171 HB2 0.02 -0.02 0.06 -0.04 2.71 2.74 1xf5A1 ASP 171 HB3 0.03 0.07 0.06 -0.04 2.70 2.82 1xf5A1 GLN 172 H 0.00 0.06 0.12 -0.55 8.47 8.11 1xf5A1 GLN 172 HA -0.88 0.19 0.34 -0.75 4.36 3.26 1xf5A1 GLN 172 HB2 -0.16 -0.04 0.15 -0.04 2.15 2.05 1xf5A1 GLN 172 HB3 -0.09 -0.02 0.09 -0.04 2.02 1.97 1xf5A1 GLN 172 HG2 -0.15 0.05 -0.09 -0.04 2.40 2.17 1xf5A1 GLN 172 HG3 -0.47 0.14 -0.09 -0.04 2.39 1.93 1xf5A1 GLN 172 HE21 0.27 0.47 0.20 -0.04 6.97 7.87 1xf5A1 GLN 172 HE22 0.10 0.48 0.12 -0.04 7.69 8.35 1xf5A1 ASP 173 H -0.32 0.61 0.21 -0.55 8.40 8.35 1xf5A1 ASP 173 HA -0.10 0.09 0.47 -0.75 4.63 4.33 1xf5A1 ASP 173 HB2 -0.14 0.14 0.06 -0.04 2.71 2.73 1xf5A1 ASP 173 HB3 -0.12 -0.28 0.13 -0.04 2.70 2.39 1xf5A1 SER 174 H -0.05 0.15 0.19 -0.55 8.46 8.20 1xf5A1 SER 174 HA -0.03 0.24 0.39 -0.75 4.49 4.33 1xf5A1 SER 174 HB2 -0.01 0.02 0.08 -0.04 3.95 4.00 1xf5A1 SER 174 HB3 -0.02 0.09 0.13 -0.04 3.93 4.09 1xf5A1 LYS 175 H -0.05 -0.09 -0.34 -0.55 8.42 7.38 1xf5A1 LYS 175 HA -0.03 0.26 0.92 -0.75 4.32 4.72 1xf5A1 LYS 175 HB2 -0.03 0.01 -0.02 -0.04 1.87 1.80 1xf5A1 LYS 175 HB3 -0.04 -0.10 0.10 -0.04 1.79 1.72 1xf5A1 LYS 175 HG2 -0.02 0.03 -0.20 -0.04 1.46 1.23 1xf5A1 LYS 175 HG3 -0.02 0.03 0.00 -0.04 1.46 1.43 1xf5A1 LYS 175 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.61 1xf5A1 LYS 175 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.57 1xf5A1 LYS 175 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 1xf5A1 LYS 175 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.91 1xf5A1 ASP 176 H -0.05 -0.01 0.04 -0.55 8.40 7.83 1xf5A1 ASP 176 HA -0.04 0.25 0.71 -0.75 4.63 4.79 1xf5A1 ASP 176 HB2 -0.03 0.10 0.10 -0.04 2.71 2.84 1xf5A1 ASP 176 HB3 -0.03 0.01 0.03 -0.04 2.70 2.67 1xf5A1 SER 177 H -0.08 0.17 -0.24 -0.55 8.46 7.77 1xf5A1 SER 177 HA -0.12 0.18 0.29 -0.75 4.49 4.08 1xf5A1 SER 177 HB2 -0.11 0.21 -0.16 -0.04 3.95 3.86 1xf5A1 SER 177 HB3 -0.08 -0.03 0.07 -0.04 3.93 3.86 1xf5A1 THR 178 H -0.11 -0.17 -0.41 -0.55 8.28 7.04 1xf5A1 THR 178 HA 0.14 0.28 0.65 -0.75 4.39 4.70 1xf5A1 THR 178 HB -0.03 0.10 -0.06 -0.04 4.32 4.28 1xf5A1 THR 178 HG23 0.03 0.06 -0.25 -0.04 1.22 1.02 1xf5A1 TYR 179 H -0.18 0.64 0.31 -0.55 8.29 8.51 1xf5A1 TYR 179 HA -0.16 0.14 0.75 -0.75 4.56 4.53 1xf5A1 TYR 179 HB2 -0.49 0.06 -0.06 -0.04 3.06 2.53 1xf5A1 TYR 179 HB3 -0.14 0.09 0.08 -0.04 2.98 2.96 1xf5A1 TYR 179 HD2 0.08 0.17 -0.08 -0.04 7.15 7.28 1xf5A1 TYR 179 HE2 0.19 0.01 0.01 -0.04 6.85 7.02 1xf5A1 SER 180 H -0.04 0.25 0.23 -0.55 8.46 8.35 1xf5A1 SER 180 HA -0.22 0.36 0.95 -0.75 4.49 4.83 1xf5A1 SER 180 HB2 -0.02 -0.02 0.03 -0.04 3.95 3.90 1xf5A1 SER 180 HB3 0.05 0.05 0.07 -0.04 3.93 4.07 1xf5A1 MET 181 H 0.27 0.45 0.28 -0.55 8.47 8.92 1xf5A1 MET 181 HA -0.01 0.20 0.80 -0.75 4.52 4.75 1xf5A1 MET 181 HB2 -0.58 0.01 0.06 -0.04 2.15 1.61 1xf5A1 MET 181 HB3 0.50 0.04 -0.25 -0.04 2.03 2.28 1xf5A1 MET 181 HG2 0.15 0.01 -0.14 -0.04 2.63 2.61 1xf5A1 MET 181 HG3 0.06 -0.08 -0.30 -0.04 2.56 2.20 1xf5A1 MET 181 HE3 0.52 -0.00 -0.19 -0.04 2.10 2.39 1xf5A1 SER 182 H -0.21 0.75 0.40 -0.55 8.46 8.85 1xf5A1 SER 182 HA 0.10 0.24 1.12 -0.75 4.49 5.19 1xf5A1 SER 182 HB2 0.27 -0.04 -0.06 -0.04 3.95 4.08 1xf5A1 SER 182 HB3 0.01 -0.02 0.12 -0.04 3.93 3.99 1xf5A1 SER 183 H 0.00 0.63 0.36 -0.55 8.46 8.91 1xf5A1 SER 183 HA -0.01 0.36 1.22 -0.75 4.49 5.30 1xf5A1 SER 183 HB2 0.06 -0.04 -0.10 -0.04 3.95 3.82 1xf5A1 SER 183 HB3 0.25 -0.03 0.07 -0.04 3.93 4.18 1xf5A1 THR 184 H -0.01 0.76 0.38 -0.55 8.28 8.87 1xf5A1 THR 184 HA -0.07 0.31 1.15 -0.75 4.39 5.03 1xf5A1 THR 184 HB -0.10 -0.03 0.08 -0.04 4.32 4.23 1xf5A1 THR 184 HG23 -0.15 -0.01 -0.27 -0.04 1.22 0.75 1xf5A1 LEU 185 H -0.54 0.60 0.32 -0.55 8.37 8.21 1xf5A1 LEU 185 HA -0.50 0.33 0.98 -0.75 4.35 4.41 1xf5A1 LEU 185 HB2 -2.10 -0.02 -0.04 -0.04 1.64 -0.55 1xf5A1 LEU 185 HB3 -1.18 -0.07 0.18 -0.04 1.64 0.53 1xf5A1 LEU 185 HG -0.35 -0.02 -0.31 -0.04 1.64 0.93 1xf5A1 LEU 185 HD13 -0.32 0.02 -0.16 -0.04 0.93 0.43 1xf5A1 LEU 185 HD23 -0.31 -0.03 -0.13 -0.04 0.89 0.38 1xf5A1 THR 186 H -0.21 0.81 0.37 -0.55 8.28 8.71 1xf5A1 THR 186 HA -0.18 0.36 1.32 -0.75 4.39 5.14 1xf5A1 THR 186 HB -0.10 -0.01 0.11 -0.04 4.32 4.27 1xf5A1 THR 186 HG23 -0.08 -0.03 -0.14 -0.04 1.22 0.93 1xf5A1 LEU 187 H -0.11 0.84 0.41 -0.55 8.37 8.97 1xf5A1 LEU 187 HA -0.02 0.12 0.77 -0.75 4.35 4.46 1xf5A1 LEU 187 HB2 0.04 0.04 -0.13 -0.04 1.64 1.55 1xf5A1 LEU 187 HB3 0.06 -0.12 0.10 -0.04 1.64 1.64 1xf5A1 LEU 187 HG -0.07 0.01 -0.45 -0.04 1.64 1.09 1xf5A1 LEU 187 HD13 0.21 -0.01 -0.20 -0.04 0.93 0.89 1xf5A1 LEU 187 HD23 -0.00 0.07 -0.18 -0.04 0.89 0.74 1xf5A1 THR 188 H 0.02 0.09 0.17 -0.55 8.28 8.01 1xf5A1 THR 188 HA -0.01 0.28 0.70 -0.75 4.39 4.61 1xf5A1 THR 188 HB 0.01 0.07 0.17 -0.04 4.32 4.54 1xf5A1 THR 188 HG23 0.00 0.04 0.07 -0.04 1.22 1.29 1xf5A1 LYS 189 H 0.01 0.56 -0.10 -0.55 8.42 8.34 1xf5A1 LYS 189 HA 0.08 0.09 0.16 -0.75 4.32 3.90 1xf5A1 LYS 189 HB2 0.02 0.01 -0.02 -0.04 1.87 1.84 1xf5A1 LYS 189 HB3 0.03 -0.04 0.09 -0.04 1.79 1.83 1xf5A1 LYS 189 HG2 0.07 -0.02 -0.18 -0.04 1.46 1.29 1xf5A1 LYS 189 HG3 0.08 0.01 0.03 -0.04 1.46 1.53 1xf5A1 LYS 189 HD2 0.02 0.25 0.13 -0.04 1.69 2.05 1xf5A1 LYS 189 HD3 0.02 -0.04 0.00 -0.04 1.68 1.62 1xf5A1 LYS 189 HE2 0.04 -0.03 -0.05 -0.04 2.99 2.92 1xf5A1 LYS 189 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.93 1xf5A1 ASP 190 H 0.04 0.08 -0.30 -0.55 8.40 7.67 1xf5A1 ASP 190 HA 0.03 0.10 0.27 -0.75 4.63 4.27 1xf5A1 ASP 190 HB2 0.02 -0.07 0.03 -0.04 2.71 2.65 1xf5A1 ASP 190 HB3 0.01 0.06 -0.03 -0.04 2.70 2.70 1xf5A1 GLU 191 H 0.06 0.04 -0.16 -0.55 8.60 7.99 1xf5A1 GLU 191 HA 0.04 0.06 0.36 -0.75 4.29 4.00 1xf5A1 GLU 191 HB2 0.11 -0.00 0.13 -0.04 2.09 2.28 1xf5A1 GLU 191 HB3 0.17 0.05 -0.02 -0.04 1.99 2.14 1xf5A1 GLU 191 HG2 0.07 0.05 0.04 -0.04 2.34 2.46 1xf5A1 GLU 191 HG3 0.05 -0.07 0.08 -0.04 2.34 2.35 1xf5A1 TYR 192 H 0.20 0.48 -0.26 -0.55 8.29 8.17 1xf5A1 TYR 192 HA 0.22 -0.02 0.26 -0.75 4.56 4.25 1xf5A1 TYR 192 HB2 -0.04 -0.06 -0.09 -0.04 3.06 2.83 1xf5A1 TYR 192 HB3 -0.00 0.17 0.03 -0.04 2.98 3.13 1xf5A1 TYR 192 HD2 -0.31 0.00 -0.10 -0.04 7.15 6.70 1xf5A1 TYR 192 HE2 -0.37 -0.02 -0.06 -0.04 6.85 6.36 1xf5A1 GLU 193 H 0.07 0.48 -0.23 -0.55 8.60 8.38 1xf5A1 GLU 193 HA -0.18 0.10 0.61 -0.75 4.29 4.07 1xf5A1 GLU 193 HB2 0.01 0.05 0.06 -0.04 2.09 2.18 1xf5A1 GLU 193 HB3 -0.02 -0.06 0.11 -0.04 1.99 1.98 1xf5A1 GLU 193 HG2 0.03 -0.02 0.01 -0.04 2.34 2.31 1xf5A1 GLU 193 HG3 0.15 0.03 -0.03 -0.04 2.34 2.44 1xf5A1 ARG 194 H -0.09 0.46 -0.36 -0.55 8.46 7.92 1xf5A1 ARG 194 HA -0.14 0.11 0.78 -0.75 4.34 4.34 1xf5A1 ARG 194 HB2 -0.35 0.10 0.10 -0.04 1.90 1.72 1xf5A1 ARG 194 HB3 -0.30 -0.09 0.11 -0.04 1.80 1.48 1xf5A1 ARG 194 HG2 -0.09 -0.03 -0.06 -0.04 1.67 1.45 1xf5A1 ARG 194 HG3 -0.07 0.34 -0.02 -0.04 1.67 1.88 1xf5A1 ARG 194 HD2 -0.08 -0.03 -0.01 -0.04 3.22 3.05 1xf5A1 ARG 194 HD3 -0.04 -0.06 -0.07 -0.04 3.22 3.00 1xf5A1 HIS 195 H -0.05 0.34 -0.13 -0.55 8.41 8.03 1xf5A1 HIS 195 HA -0.10 0.12 0.83 -0.75 4.63 4.74 1xf5A1 HIS 195 HB2 -0.07 0.08 -0.03 -0.04 3.26 3.20 1xf5A1 HIS 195 HB3 -0.30 -0.15 0.00 -0.04 3.20 2.71 1xf5A1 HIS 195 HD2 0.08 0.03 -0.13 -0.04 6.97 6.91 1xf5A1 HIS 195 HE1 -0.02 -0.01 -0.04 -0.04 7.75 7.63 1xf5A1 ASN 196 H -0.10 0.02 0.16 -0.55 8.53 8.06 1xf5A1 ASN 196 HA -0.02 0.31 1.17 -0.75 4.76 5.47 1xf5A1 ASN 196 HB2 -0.03 0.13 -0.08 -0.04 2.88 2.85 1xf5A1 ASN 196 HB3 -0.06 -0.00 0.13 -0.04 2.79 2.82 1xf5A1 ASN 196 HD21 -0.01 -0.04 -0.10 -0.04 7.03 6.84 1xf5A1 ASN 196 HD22 -0.06 0.05 -0.19 -0.04 7.74 7.50 1xf5A1 SER 197 H -0.24 0.04 0.22 -0.55 8.46 7.94 1xf5A1 SER 197 HA -0.22 0.32 1.21 -0.75 4.49 5.04 1xf5A1 SER 197 HB2 -0.11 0.03 0.04 -0.04 3.95 3.87 1xf5A1 SER 197 HB3 -0.16 -0.11 0.23 -0.04 3.93 3.85 1xf5A1 TYR 198 H -0.41 0.57 0.38 -0.55 8.29 8.29 1xf5A1 TYR 198 HA -0.04 0.28 1.10 -0.75 4.56 5.14 1xf5A1 TYR 198 HB2 -0.83 -0.02 0.09 -0.04 3.06 2.27 1xf5A1 TYR 198 HB3 0.08 0.03 -0.01 -0.04 2.98 3.04 1xf5A1 TYR 198 HD2 -0.13 0.03 -0.10 -0.04 7.15 6.91 1xf5A1 TYR 198 HE2 -0.08 0.08 -0.16 -0.04 6.85 6.65 1xf5A1 THR 199 H 0.15 0.61 0.36 -0.55 8.28 8.86 1xf5A1 THR 199 HA 0.01 0.18 0.93 -0.75 4.39 4.76 1xf5A1 THR 199 HB -0.05 0.13 -0.00 -0.04 4.32 4.36 1xf5A1 THR 199 HG23 -0.06 0.02 -0.44 -0.04 1.22 0.70 1xf5A1 CYS 200 H -0.22 0.52 0.30 -0.55 8.50 8.56 1xf5A1 CYS 200 HA -0.68 0.32 1.14 -0.75 4.58 4.61 1xf5A1 CYS 200 HB2 -0.94 0.00 -0.09 -0.04 2.97 1.90 1xf5A1 CYS 200 HB3 -2.23 -0.02 -0.08 -0.04 2.97 0.60 1xf5A1 GLU 201 H -0.30 0.79 0.34 -0.55 8.60 8.88 1xf5A1 GLU 201 HA -0.14 0.33 1.04 -0.75 4.29 4.78 1xf5A1 GLU 201 HB2 -0.10 -0.08 0.08 -0.04 2.09 1.94 1xf5A1 GLU 201 HB3 -0.08 0.05 -0.12 -0.04 1.99 1.80 1xf5A1 GLU 201 HG2 -0.08 0.02 -0.21 -0.04 2.34 2.02 1xf5A1 GLU 201 HG3 -0.11 -0.02 -0.25 -0.04 2.34 1.92 1xf5A1 ALA 202 H -0.10 0.67 0.27 -0.55 8.40 8.69 1xf5A1 ALA 202 HA -0.11 0.27 0.96 -0.75 4.34 4.71 1xf5A1 ALA 202 HB3 -0.10 -0.02 0.01 -0.04 1.41 1.26 1xf5A1 THR 203 H -0.06 0.71 0.31 -0.55 8.28 8.69 1xf5A1 THR 203 HA -0.02 0.16 0.91 -0.75 4.39 4.69 1xf5A1 THR 203 HB -0.02 -0.09 0.13 -0.04 4.32 4.31 1xf5A1 THR 203 HG23 -0.01 0.01 -0.15 -0.04 1.22 1.03 1xf5A1 HIS 204 H 0.05 0.29 0.06 -0.55 8.41 8.27 1xf5A1 HIS 204 HA -0.10 0.22 0.86 -0.75 4.63 4.86 1xf5A1 HIS 204 HB2 -0.15 0.01 -0.13 -0.04 3.26 2.94 1xf5A1 HIS 204 HB3 -0.05 -0.00 -0.05 -0.04 3.20 3.05 1xf5A1 HIS 204 HD2 -0.12 0.35 0.18 -0.04 6.97 7.34 1xf5A1 HIS 204 HE1 0.18 0.23 -0.01 -0.04 7.75 8.11 1xf5A1 LYS 205 H -0.59 0.22 0.13 -0.55 8.42 7.63 1xf5A1 LYS 205 HA -0.12 0.14 0.38 -0.75 4.32 3.97 1xf5A1 LYS 205 HB2 -0.13 0.01 0.08 -0.04 1.87 1.79 1xf5A1 LYS 205 HB3 -0.18 0.01 0.10 -0.04 1.79 1.68 1xf5A1 LYS 205 HG2 -0.31 0.01 0.08 -0.04 1.46 1.20 1xf5A1 LYS 205 HG3 -0.54 -0.06 0.03 -0.04 1.46 0.85 1xf5A1 LYS 205 HD2 -0.09 0.03 0.01 -0.04 1.69 1.60 1xf5A1 LYS 205 HD3 -0.10 -0.00 -0.19 -0.04 1.68 1.35 1xf5A1 LYS 205 HE2 -0.07 -0.00 0.01 -0.04 2.99 2.88 1xf5A1 LYS 205 HE3 -0.08 -0.02 0.04 -0.04 2.99 2.89 1xf5A1 THR 206 H -0.51 0.06 -0.27 -0.55 8.28 7.01 1xf5A1 THR 206 HA -0.05 0.06 0.35 -0.75 4.39 3.99 1xf5A1 THR 206 HB -0.18 -0.01 0.01 -0.04 4.32 4.09 1xf5A1 THR 206 HG23 0.17 -0.00 -0.07 -0.04 1.22 1.28 1xf5A1 SER 207 H -0.05 0.34 -1.19 -0.55 8.46 7.01 1xf5A1 SER 207 HA -0.01 -0.04 0.37 -0.75 4.49 4.06 1xf5A1 SER 207 HB2 0.02 0.20 0.16 -0.04 3.95 4.29 1xf5A1 SER 207 HB3 0.02 -0.05 -0.26 -0.04 3.93 3.59 1xf5A1 THR 208 H -0.01 0.10 0.14 -0.55 8.28 7.96 1xf5A1 THR 208 HA -0.02 0.17 0.62 -0.75 4.39 4.40 1xf5A1 THR 208 HB -0.01 0.01 -0.04 -0.04 4.32 4.24 1xf5A1 THR 208 HG23 -0.01 0.00 0.05 -0.04 1.22 1.21 1xf5A1 SER 209 H -0.01 -0.03 -0.04 -0.55 8.46 7.84 1xf5A1 SER 209 HA -0.01 0.20 0.75 -0.75 4.49 4.67 1xf5A1 SER 209 HB2 -0.00 -0.03 0.09 -0.04 3.95 3.97 1xf5A1 SER 209 HB3 -0.01 0.08 -0.01 -0.04 3.93 3.95 1xf5A1 PRO 210 HA -0.02 0.18 0.46 -0.51 4.44 4.55 1xf5A1 PRO 210 HB2 -0.04 -0.07 -0.06 -0.04 2.28 2.07 1xf5A1 PRO 210 HB3 -0.04 0.03 -0.16 -0.04 2.02 1.80 1xf5A1 PRO 210 HG2 -0.03 -0.02 -0.01 -0.04 2.03 1.94 1xf5A1 PRO 210 HG3 -0.02 0.05 -0.03 -0.04 2.03 1.99 1xf5A1 PRO 210 HD2 -0.02 0.03 0.15 -0.04 3.68 3.80 1xf5A1 PRO 210 HD3 -0.02 0.34 0.30 -0.04 3.65 4.23 1xf5A1 ILE 211 H -0.03 0.35 0.30 -0.55 8.25 8.33 1xf5A1 ILE 211 HA -0.01 0.07 0.61 -0.75 4.18 4.09 1xf5A1 ILE 211 HB -0.03 -0.10 0.18 -0.04 1.89 1.90 1xf5A1 ILE 211 HG12 0.02 0.09 0.05 -0.04 1.49 1.60 1xf5A1 ILE 211 HG13 0.01 0.02 0.06 -0.04 1.21 1.26 1xf5A1 ILE 211 HG23 -0.01 0.01 -0.08 -0.04 0.93 0.80 1xf5A1 ILE 211 HD13 0.01 -0.02 0.03 -0.04 0.88 0.86 1xf5A1 VAL 212 H -0.03 0.16 0.22 -0.55 8.24 8.04 1xf5A1 VAL 212 HA -0.07 0.25 0.99 -0.75 4.13 4.54 1xf5A1 VAL 212 HB -0.03 -0.02 0.06 -0.04 2.12 2.08 1xf5A1 VAL 212 HG13 -0.04 -0.02 -0.22 -0.04 0.97 0.64 1xf5A1 VAL 212 HG23 -0.04 0.07 -0.21 -0.04 0.95 0.73 1xf5A1 LYS 213 H -0.08 0.43 0.25 -0.55 8.42 8.46 1xf5A1 LYS 213 HA -0.01 0.12 0.74 -0.75 4.32 4.41 1xf5A1 LYS 213 HB2 -0.07 0.03 -0.08 -0.04 1.87 1.72 1xf5A1 LYS 213 HB3 -0.02 -0.04 -0.10 -0.04 1.79 1.59 1xf5A1 LYS 213 HG2 -0.02 0.21 -0.10 -0.04 1.46 1.51 1xf5A1 LYS 213 HG3 -0.02 -0.03 -0.25 -0.04 1.46 1.12 1xf5A1 LYS 213 HD2 -0.03 -0.05 0.02 -0.04 1.69 1.59 1xf5A1 LYS 213 HD3 -0.01 -0.05 0.13 -0.04 1.68 1.71 1xf5A1 LYS 213 HE2 -0.01 -0.05 0.11 -0.04 2.99 3.00 1xf5A1 LYS 213 HE3 -0.00 -0.01 0.12 -0.04 2.99 3.05 1xf5A1 SER 214 H 0.04 0.30 0.22 -0.55 8.46 8.46 1xf5A1 SER 214 HA 0.09 0.14 0.67 -0.75 4.49 4.63 1xf5A1 SER 214 HB2 -0.05 0.10 0.15 -0.04 3.95 4.11 1xf5A1 SER 214 HB3 -0.03 0.00 -0.22 -0.04 3.93 3.64 1xf5A1 PHE 215 H -0.14 0.60 0.39 -0.55 8.34 8.63 1xf5A1 PHE 215 HA 0.04 0.08 0.51 -0.75 4.62 4.50 1xf5A1 PHE 215 HB2 0.06 0.00 0.09 -0.04 3.15 3.26 1xf5A1 PHE 215 HB3 0.04 0.14 -0.16 -0.04 3.06 3.04 1xf5A1 PHE 215 HD2 0.12 -0.00 -0.39 -0.04 7.28 6.97 1xf5A1 PHE 215 HE2 0.22 0.01 -0.17 -0.04 7.38 7.40 1xf5A1 PHE 215 HZ 0.11 0.02 -0.05 -0.04 7.32 7.36 1xf5A1 ASN 216 H 0.24 0.25 0.15 -0.55 8.53 8.63 1xf5A1 ASN 216 HA -0.02 0.31 1.07 -0.75 4.76 5.37 1xf5A1 ASN 216 HB2 0.07 0.01 0.09 -0.04 2.88 3.01 1xf5A1 ASN 216 HB3 0.02 -0.03 -0.01 -0.04 2.79 2.73 1xf5A1 ASN 216 HD21 0.01 0.04 -0.11 -0.04 7.03 6.93 1xf5A1 ASN 216 HD22 0.04 0.03 -0.04 -0.04 7.74 7.72 1xf5A1 ARG 217 H 0.13 0.89 0.37 -0.55 8.46 9.30 1xf5A1 ARG 217 HA 0.31 0.02 0.42 -0.75 4.34 4.33 1xf5A1 ARG 217 HB2 0.05 0.01 0.24 -0.04 1.90 2.16 1xf5A1 ARG 217 HB3 0.05 0.00 0.10 -0.04 1.80 1.91 1xf5A1 ARG 217 HG2 0.27 -0.08 0.07 -0.04 1.67 1.89 1xf5A1 ARG 217 HG3 0.30 0.06 0.13 -0.04 1.67 2.11 1xf5A1 ARG 217 HD2 -1.46 -0.06 0.01 -0.04 3.22 1.67 1xf5A1 ARG 217 HD3 -0.12 0.43 0.19 -0.04 3.22 3.69 1xf5A1 ASN 218 H 0.06 0.06 -0.35 -0.55 8.53 7.76 1xf5A1 ASN 218 HA 0.04 0.13 0.45 -0.75 4.76 4.63 1xf5A1 ASN 218 HB2 0.02 0.04 0.13 -0.04 2.88 3.02 1xf5A1 ASN 218 HB3 0.02 -0.01 0.06 -0.04 2.79 2.82 1xf5A1 ASN 218 HD21 0.02 -0.01 -0.09 -0.04 7.03 6.90 1xf5A1 ASN 218 HD22 0.02 0.02 -0.05 -0.04 7.74 7.69 1xf5A1 GLU 219 H 0.11 0.41 -0.49 -0.55 8.60 8.08 1xf5A1 GLU 219 HA 0.05 0.22 0.95 -0.75 4.29 4.76 1xf5A1 GLU 219 HB2 0.10 0.04 0.08 -0.04 2.09 2.27 1xf5A1 GLU 219 HB3 0.06 0.00 0.15 -0.04 1.99 2.16 1xf5A1 GLU 219 HG2 0.04 0.07 -0.11 -0.04 2.34 2.30 1xf5A1 GLU 219 HG3 0.06 -0.16 -0.31 -0.04 2.34 1.89 1xf5A1 CYS 220 H 0.09 0.28 -0.10 -0.55 8.50 8.22 1xf5A1 CYS 220 HA 0.04 0.16 0.50 -0.75 4.58 4.52 1xf5A1 CYS 220 HB2 0.09 0.12 0.14 -0.04 2.97 3.28 1xf5A1 CYS 220 HB3 0.03 -0.01 0.09 -0.04 2.97 3.03