============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 15 1.000 -2.501 34.589 -8.131 -99.200 -91.000 TYR 16 0.840 2.312 32.176 -10.495 -99.200 -91.000 TYR 29 0.840 -14.586 20.377 -16.213 -99.200 -91.000 TYR 31 0.840 -11.572 17.218 -17.985 -99.200 -91.000 HIS 47 0.900 13.101 19.774 -20.304 -99.200 -91.000 PHE 61 1.000 3.025 28.761 -20.348 -99.200 -91.000 HIS 69 0.900 7.608 30.895 -22.910 -99.200 -91.000 TYR 99 0.840 -2.664 40.724 -13.870 -99.200 -91.000 PHE 104 1.000 -6.692 55.060 -12.740 -99.200 -91.000 HIS 115 0.900 -1.276 58.658 1.475 -99.200 -91.000 PHE 120 1.000 4.370 49.288 -8.869 -99.200 -91.000 HIS 131 0.900 7.417 45.425 -19.577 -99.200 -91.000 TYR 138 0.840 3.853 54.343 -9.109 -99.200 -91.000 TYR 153 0.840 8.532 58.772 -4.033 -99.200 -91.000 TYR 159 0.840 7.245 38.647 -8.410 -99.200 -91.000 TYR 161 0.840 8.987 39.075 5.584 -99.200 -91.000 PHE 182 1.000 -0.229 48.716 -6.703 -99.200 -91.000 HIS 193 0.900 5.995 41.730 9.292 -99.200 -91.000 PHE 211 1.000 -2.715 43.215 -8.278 -99.200 -91.000 TYR 230 0.840 -14.939 27.734 -8.717 -99.200 -91.000 TYR 242 0.840 -10.079 27.189 -27.350 -99.200 -91.000 HIS 256 0.900 -9.995 45.375 -11.060 -99.200 -91.000 PHE 260 1.000 -10.226 49.835 -0.259 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sxhA1 THR 60 HA 0.03 -0.04 0.20 -0.75 4.39 3.83 1sxhA1 THR 60 HB 0.02 -0.03 0.05 -0.04 4.32 4.32 1sxhA1 THR 60 HG23 0.01 -0.02 -0.01 -0.04 1.22 1.15 1sxhA1 THR 61 H 0.03 0.20 0.12 -0.55 8.28 8.08 1sxhA1 THR 61 HA -0.09 0.21 0.98 -0.75 4.39 4.74 1sxhA1 THR 61 HB -0.25 -0.00 0.04 -0.04 4.32 4.06 1sxhA1 THR 61 HG23 -0.45 -0.00 -0.13 -0.04 1.22 0.60 1sxhA1 THR 62 H -0.10 0.27 0.19 -0.55 8.28 8.09 1sxhA1 THR 62 HA -0.02 0.07 1.09 -0.75 4.39 4.78 1sxhA1 THR 62 HB -0.01 0.04 -0.07 -0.04 4.32 4.24 1sxhA1 THR 62 HG23 0.00 -0.03 -0.19 -0.04 1.22 0.96 1sxhA1 VAL 63 H -0.02 0.46 0.25 -0.55 8.24 8.38 1sxhA1 VAL 63 HA -0.07 0.17 1.12 -0.75 4.13 4.60 1sxhA1 VAL 63 HB -0.02 0.02 -0.11 -0.04 2.12 1.97 1sxhA1 VAL 63 HG13 -0.18 -0.01 -0.23 -0.04 0.97 0.51 1sxhA1 VAL 63 HG23 0.05 -0.02 -0.16 -0.04 0.95 0.77 1sxhA1 GLY 64 H -0.02 0.61 0.41 -0.55 8.43 8.89 1sxhA1 GLY 64 HA2 -0.00 0.14 1.02 -0.51 4.01 4.66 1sxhA1 GLY 64 HA3 -0.00 0.04 0.35 -0.51 4.01 3.88 1sxhA1 VAL 65 H 0.00 0.68 0.32 -0.55 8.24 8.69 1sxhA1 VAL 65 HA 0.01 0.23 1.09 -0.75 4.13 4.70 1sxhA1 VAL 65 HB 0.00 -0.08 0.05 -0.04 2.12 2.05 1sxhA1 VAL 65 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 1sxhA1 VAL 65 HG23 0.02 0.03 -0.26 -0.04 0.95 0.70 1sxhA1 ILE 66 H -0.02 0.54 0.25 -0.55 8.25 8.46 1sxhA1 ILE 66 HA -0.05 0.21 1.14 -0.75 4.18 4.72 1sxhA1 ILE 66 HB -0.07 -0.02 -0.03 -0.04 1.89 1.73 1sxhA1 ILE 66 HG12 0.04 0.16 0.11 -0.04 1.49 1.76 1sxhA1 ILE 66 HG13 -0.27 -0.13 0.12 -0.04 1.21 0.89 1sxhA1 ILE 66 HG23 0.01 0.02 -0.24 -0.04 0.93 0.68 1sxhA1 ILE 66 HD13 0.34 -0.01 -0.12 -0.04 0.88 1.06 1sxhA1 ILE 67 H -0.09 0.21 0.09 -0.55 8.25 7.90 1sxhA1 ILE 67 HA -0.25 0.33 0.99 -0.75 4.18 4.49 1sxhA1 ILE 67 HB -0.16 -0.15 -0.19 -0.04 1.89 1.35 1sxhA1 ILE 67 HG12 -0.07 -0.15 -0.11 -0.04 1.49 1.12 1sxhA1 ILE 67 HG13 -0.02 0.03 -0.22 -0.04 1.21 0.95 1sxhA1 ILE 67 HG23 0.01 0.07 -0.13 -0.04 0.93 0.83 1sxhA1 ILE 67 HD13 -0.03 0.01 -0.15 -0.04 0.88 0.67 1sxhA1 PRO 68 HA -0.21 0.01 0.56 -0.51 4.44 4.28 1sxhA1 PRO 68 HB2 -0.32 -0.01 0.15 -0.04 2.28 2.06 1sxhA1 PRO 68 HB3 -0.32 0.04 0.17 -0.04 2.02 1.88 1sxhA1 PRO 68 HG2 -1.44 -0.17 0.20 -0.04 2.03 0.59 1sxhA1 PRO 68 HG3 -1.10 0.11 0.14 -0.04 2.03 1.13 1sxhA1 PRO 68 HD2 -0.82 0.19 0.23 -0.04 3.68 3.23 1sxhA1 PRO 68 HD3 -0.54 0.30 0.20 -0.04 3.65 3.57 1sxhA1 ASP 69 H -0.34 0.21 0.06 -0.55 8.40 7.78 1sxhA1 ASP 69 HA -0.06 0.19 1.24 -0.75 4.63 5.24 1sxhA1 ASP 69 HB2 -0.05 0.08 -0.00 -0.04 2.71 2.70 1sxhA1 ASP 69 HB3 -0.00 -0.01 0.24 -0.04 2.70 2.89 1sxhA1 ILE 70 H -0.03 0.20 0.12 -0.55 8.25 7.99 1sxhA1 ILE 70 HA -0.00 0.11 0.22 -0.75 4.18 3.76 1sxhA1 ILE 70 HB -0.01 0.01 0.11 -0.04 1.89 1.96 1sxhA1 ILE 70 HG12 0.00 0.03 -0.03 -0.04 1.49 1.46 1sxhA1 ILE 70 HG13 0.01 0.03 -0.24 -0.04 1.21 0.97 1sxhA1 ILE 70 HG23 -0.00 -0.00 0.02 -0.04 0.93 0.90 1sxhA1 ILE 70 HD13 0.00 0.02 0.03 -0.04 0.88 0.89 1sxhA1 SER 71 H 0.01 -0.14 -0.64 -0.55 8.46 7.15 1sxhA1 SER 71 HA 0.02 0.18 0.55 -0.75 4.49 4.49 1sxhA1 SER 71 HB2 0.02 0.04 0.04 -0.04 3.95 4.00 1sxhA1 SER 71 HB3 0.03 -0.11 0.07 -0.04 3.93 3.88 1sxhA1 ASN 72 H 0.06 -0.00 0.03 -0.55 8.53 8.07 1sxhA1 ASN 72 HA 0.08 -0.04 0.43 -0.75 4.76 4.48 1sxhA1 ASN 72 HB2 0.13 -0.02 0.25 -0.04 2.88 3.21 1sxhA1 ASN 72 HB3 0.32 0.04 0.21 -0.04 2.79 3.33 1sxhA1 ASN 72 HD21 -0.10 0.03 0.09 -0.04 7.03 7.02 1sxhA1 ASN 72 HD22 0.01 0.03 0.12 -0.04 7.74 7.86 1sxhA1 ILE 73 H 0.07 0.09 0.26 -0.55 8.25 8.11 1sxhA1 ILE 73 HA 0.04 0.24 0.45 -0.75 4.18 4.15 1sxhA1 ILE 73 HB 0.06 -0.10 0.16 -0.04 1.89 1.96 1sxhA1 ILE 73 HG12 0.03 0.15 0.10 -0.04 1.49 1.73 1sxhA1 ILE 73 HG13 0.04 -0.04 0.15 -0.04 1.21 1.32 1sxhA1 ILE 73 HG23 0.03 0.01 0.09 -0.04 0.93 1.02 1sxhA1 ILE 73 HD13 0.02 0.00 0.04 -0.04 0.88 0.90 1sxhA1 PHE 74 H 0.13 -0.01 -0.21 -0.55 8.34 7.71 1sxhA1 PHE 74 HA -0.07 0.20 0.68 -0.75 4.62 4.68 1sxhA1 PHE 74 HB2 -0.11 -0.04 0.11 -0.04 3.15 3.08 1sxhA1 PHE 74 HB3 -0.32 -0.06 0.11 -0.04 3.06 2.75 1sxhA1 PHE 74 HD2 -0.47 -0.01 -0.07 -0.04 7.28 6.69 1sxhA1 PHE 74 HE2 -0.10 0.11 -0.01 -0.04 7.38 7.34 1sxhA1 PHE 74 HZ -0.01 0.03 -0.05 -0.04 7.32 7.25 1sxhA1 TYR 75 H 0.11 0.06 -0.05 -0.55 8.29 7.86 1sxhA1 TYR 75 HA -0.10 0.18 0.51 -0.75 4.56 4.40 1sxhA1 TYR 75 HB2 -0.01 0.09 0.00 -0.04 3.06 3.11 1sxhA1 TYR 75 HB3 -0.03 0.03 -0.01 -0.04 2.98 2.92 1sxhA1 TYR 75 HD2 0.01 0.04 0.06 -0.04 7.15 7.22 1sxhA1 TYR 75 HE2 -0.05 0.12 0.03 -0.04 6.85 6.90 1sxhA1 ALA 76 H 0.05 0.27 -0.39 -0.55 8.40 7.79 1sxhA1 ALA 76 HA 0.02 0.10 0.50 -0.75 4.34 4.21 1sxhA1 ALA 76 HB3 0.02 0.05 -0.01 -0.04 1.41 1.42 1sxhA1 GLU 77 H -0.07 0.36 -0.10 -0.55 8.60 8.24 1sxhA1 GLU 77 HA -0.04 0.08 0.43 -0.75 4.29 4.00 1sxhA1 GLU 77 HB2 -0.14 0.04 0.17 -0.04 2.09 2.11 1sxhA1 GLU 77 HB3 -0.07 0.02 0.10 -0.04 1.99 2.00 1sxhA1 GLU 77 HG2 -0.02 -0.03 0.09 -0.04 2.34 2.35 1sxhA1 GLU 77 HG3 -0.02 0.39 0.27 -0.04 2.34 2.94 1sxhA1 LEU 78 H -0.23 0.26 -0.46 -0.55 8.37 7.39 1sxhA1 LEU 78 HA -0.17 0.08 0.40 -0.75 4.35 3.91 1sxhA1 LEU 78 HB2 -0.52 0.28 0.16 -0.04 1.64 1.52 1sxhA1 LEU 78 HB3 -0.14 0.05 -0.03 -0.04 1.64 1.49 1sxhA1 LEU 78 HG -0.33 -0.03 -0.07 -0.04 1.64 1.17 1sxhA1 LEU 78 HD13 -0.16 -0.01 -0.13 -0.04 0.93 0.59 1sxhA1 LEU 78 HD23 -0.07 -0.01 -0.14 -0.04 0.89 0.63 1sxhA1 ALA 79 H -0.04 0.46 -0.22 -0.55 8.40 8.05 1sxhA1 ALA 79 HA -0.01 0.04 0.31 -0.75 4.34 3.93 1sxhA1 ALA 79 HB3 0.00 0.02 0.05 -0.04 1.41 1.43 1sxhA1 ARG 80 H -0.02 0.48 -0.37 -0.55 8.46 8.00 1sxhA1 ARG 80 HA 0.00 0.04 0.42 -0.75 4.34 4.04 1sxhA1 ARG 80 HB2 -0.01 0.16 0.13 -0.04 1.90 2.14 1sxhA1 ARG 80 HB3 -0.01 0.07 0.10 -0.04 1.80 1.91 1sxhA1 ARG 80 HG2 0.00 -0.01 0.03 -0.04 1.67 1.65 1sxhA1 ARG 80 HG3 -0.00 -0.04 -0.01 -0.04 1.67 1.58 1sxhA1 ARG 80 HD2 0.00 0.03 -0.17 -0.04 3.22 3.05 1sxhA1 ARG 80 HD3 0.01 -0.03 -0.18 -0.04 3.22 2.98 1sxhA1 GLY 81 H -0.02 0.52 -0.16 -0.55 8.43 8.23 1sxhA1 GLY 81 HA2 0.04 0.00 0.41 -0.51 4.01 3.95 1sxhA1 GLY 81 HA3 0.01 0.07 0.34 -0.51 4.01 3.93 1sxhA1 ILE 82 H -0.01 0.47 -0.32 -0.55 8.25 7.84 1sxhA1 ILE 82 HA 0.01 0.06 0.38 -0.75 4.18 3.88 1sxhA1 ILE 82 HB 0.01 0.11 0.06 -0.04 1.89 2.02 1sxhA1 ILE 82 HG12 -0.01 0.06 0.00 -0.04 1.49 1.49 1sxhA1 ILE 82 HG13 -0.03 0.09 0.01 -0.04 1.21 1.24 1sxhA1 ILE 82 HG23 0.03 0.00 -0.13 -0.04 0.93 0.79 1sxhA1 ILE 82 HD13 -0.00 -0.03 -0.11 -0.04 0.88 0.70 1sxhA1 GLU 83 H 0.02 0.39 -0.30 -0.55 8.60 8.17 1sxhA1 GLU 83 HA 0.04 0.07 0.45 -0.75 4.29 4.10 1sxhA1 GLU 83 HB2 0.02 0.08 0.12 -0.04 2.09 2.27 1sxhA1 GLU 83 HB3 0.02 0.02 0.02 -0.04 1.99 2.01 1sxhA1 GLU 83 HG2 0.04 0.02 0.07 -0.04 2.34 2.42 1sxhA1 GLU 83 HG3 0.02 -0.04 -0.02 -0.04 2.34 2.27 1sxhA1 ASP 84 H 0.04 0.36 -0.34 -0.55 8.40 7.91 1sxhA1 ASP 84 HA 0.03 0.04 0.48 -0.75 4.63 4.43 1sxhA1 ASP 84 HB2 0.04 0.02 0.12 -0.04 2.71 2.84 1sxhA1 ASP 84 HB3 0.07 0.10 0.09 -0.04 2.70 2.92 1sxhA1 ILE 85 H 0.06 0.32 -0.16 -0.55 8.25 7.92 1sxhA1 ILE 85 HA 0.06 0.04 0.46 -0.75 4.18 3.99 1sxhA1 ILE 85 HB 0.07 0.06 0.12 -0.04 1.89 2.09 1sxhA1 ILE 85 HG12 0.15 -0.03 -0.00 -0.04 1.49 1.57 1sxhA1 ILE 85 HG13 0.11 0.06 0.02 -0.04 1.21 1.36 1sxhA1 ILE 85 HG23 0.18 0.01 -0.10 -0.04 0.93 0.98 1sxhA1 ILE 85 HD13 -0.29 -0.03 -0.14 -0.04 0.88 0.39 1sxhA1 ALA 86 H 0.08 0.43 -0.18 -0.55 8.40 8.18 1sxhA1 ALA 86 HA 0.12 0.01 0.33 -0.75 4.34 4.05 1sxhA1 ALA 86 HB3 0.11 0.00 -0.07 -0.04 1.41 1.41 1sxhA1 THR 87 H 0.05 0.18 -0.70 -0.55 8.28 7.26 1sxhA1 THR 87 HA 0.04 0.06 0.27 -0.75 4.39 4.00 1sxhA1 THR 87 HB 0.02 0.30 0.17 -0.04 4.32 4.77 1sxhA1 THR 87 HG23 0.01 -0.05 0.10 -0.04 1.22 1.24 1sxhA1 TYR 89 HA -0.28 -0.09 0.27 -0.75 4.56 3.70 1sxhA1 TYR 89 HB2 -0.57 0.02 0.11 -0.04 3.06 2.59 1sxhA1 TYR 89 HB3 -1.88 -0.06 -0.01 -0.04 2.98 0.98 1sxhA1 TYR 89 HD2 -0.30 0.03 -0.07 -0.04 7.15 6.77 1sxhA1 TYR 89 HE2 -0.05 0.00 -0.00 -0.04 6.85 6.75 1sxhA1 LYS 90 H -0.01 0.34 -2.97 -0.55 8.42 5.23 1sxhA1 LYS 90 HA 0.04 0.03 0.33 -0.75 4.32 3.97 1sxhA1 LYS 90 HB2 0.03 0.03 -0.29 -0.04 1.87 1.60 1sxhA1 LYS 90 HB3 0.09 -0.06 0.24 -0.04 1.79 2.02 1sxhA1 LYS 90 HG2 0.02 0.05 0.11 -0.04 1.46 1.60 1sxhA1 LYS 90 HG3 0.03 -0.10 0.05 -0.04 1.46 1.40 1sxhA1 LYS 90 HD2 0.06 -0.00 0.14 -0.04 1.69 1.84 1sxhA1 LYS 90 HD3 0.04 0.03 0.09 -0.04 1.68 1.80 1sxhA1 LYS 90 HE2 0.03 -0.02 0.04 -0.04 2.99 3.00 1sxhA1 LYS 90 HE3 0.03 -0.05 0.04 -0.04 2.99 2.96 1sxhA1 TYR 91 H 0.06 0.20 -0.40 -0.55 8.29 7.60 1sxhA1 TYR 91 HA 0.03 0.19 0.58 -0.75 4.56 4.60 1sxhA1 TYR 91 HB2 0.03 -0.06 -0.05 -0.04 3.06 2.93 1sxhA1 TYR 91 HB3 -0.01 -0.09 -0.06 -0.04 2.98 2.77 1sxhA1 TYR 91 HD2 -0.07 -0.01 -0.19 -0.04 7.15 6.84 1sxhA1 TYR 91 HE2 -0.28 -0.03 -0.09 -0.04 6.85 6.41 1sxhA1 ASN 92 H 0.09 0.43 0.44 -0.55 8.53 8.94 1sxhA1 ASN 92 HA 0.07 0.19 0.94 -0.75 4.76 5.21 1sxhA1 ASN 92 HB2 0.05 0.06 -0.02 -0.04 2.88 2.94 1sxhA1 ASN 92 HB3 0.03 -0.03 0.06 -0.04 2.79 2.81 1sxhA1 ASN 92 HD21 0.02 -0.04 -0.07 -0.04 7.03 6.89 1sxhA1 ASN 92 HD22 0.01 -0.00 -0.14 -0.04 7.74 7.57 1sxhA1 ILE 93 H 0.04 0.15 0.12 -0.55 8.25 8.01 1sxhA1 ILE 93 HA 0.02 0.51 1.25 -0.75 4.18 5.21 1sxhA1 ILE 93 HB 0.03 -0.04 0.04 -0.04 1.89 1.88 1sxhA1 ILE 93 HG12 0.05 0.10 -0.22 -0.04 1.49 1.38 1sxhA1 ILE 93 HG13 0.07 0.03 -0.37 -0.04 1.21 0.90 1sxhA1 ILE 93 HG23 0.02 -0.03 -0.32 -0.04 0.93 0.56 1sxhA1 ILE 93 HD13 0.05 -0.01 -0.22 -0.04 0.88 0.65 1sxhA1 ILE 94 H 0.01 0.55 0.27 -0.55 8.25 8.52 1sxhA1 ILE 94 HA 0.00 0.10 0.81 -0.75 4.18 4.34 1sxhA1 ILE 94 HB -0.00 0.01 0.11 -0.04 1.89 1.96 1sxhA1 ILE 94 HG12 -0.00 -0.01 -0.05 -0.04 1.49 1.39 1sxhA1 ILE 94 HG13 0.00 -0.00 -0.29 -0.04 1.21 0.88 1sxhA1 ILE 94 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.72 1sxhA1 ILE 94 HD13 -0.01 0.01 -0.12 -0.04 0.88 0.73 1sxhA1 LEU 95 H 0.00 0.20 0.10 -0.55 8.37 8.13 1sxhA1 LEU 95 HA -0.00 0.32 0.89 -0.75 4.35 4.80 1sxhA1 LEU 95 HB2 0.00 0.03 -0.01 -0.04 1.64 1.62 1sxhA1 LEU 95 HB3 -0.00 -0.04 0.08 -0.04 1.64 1.64 1sxhA1 LEU 95 HG -0.01 -0.10 -0.09 -0.04 1.64 1.40 1sxhA1 LEU 95 HD13 -0.00 0.06 -0.05 -0.04 0.93 0.89 1sxhA1 LEU 95 HD23 0.00 -0.00 -0.08 -0.04 0.89 0.77 1sxhA1 SER 96 H -0.02 0.51 0.27 -0.55 8.46 8.68 1sxhA1 SER 96 HA -0.01 0.02 0.71 -0.75 4.49 4.46 1sxhA1 SER 96 HB2 -0.01 0.04 -0.28 -0.04 3.95 3.66 1sxhA1 SER 96 HB3 -0.02 0.02 0.05 -0.04 3.93 3.94 1sxhA1 ASN 97 H -0.01 0.10 0.13 -0.55 8.53 8.21 1sxhA1 ASN 97 HA -0.05 0.07 0.51 -0.75 4.76 4.54 1sxhA1 ASN 97 HB2 -0.02 0.05 0.16 -0.04 2.88 3.03 1sxhA1 ASN 97 HB3 -0.01 0.06 0.07 -0.04 2.79 2.87 1sxhA1 ASN 97 HD21 -0.02 -0.13 0.22 -0.04 7.03 7.05 1sxhA1 ASN 97 HD22 -0.01 0.15 0.05 -0.04 7.74 7.88 1sxhA1 SER 98 H -0.07 0.27 0.47 -0.55 8.46 8.57 1sxhA1 SER 98 HA -0.01 0.28 0.81 -0.75 4.49 4.81 1sxhA1 SER 98 HB2 -0.14 0.31 -0.15 -0.04 3.95 3.94 1sxhA1 SER 98 HB3 -0.09 -0.32 -0.01 -0.04 3.93 3.46 1sxhA1 ASP 99 H -0.05 0.23 0.40 -0.55 8.40 8.44 1sxhA1 ASP 99 HA -0.03 -0.04 0.43 -0.75 4.63 4.24 1sxhA1 ASP 99 HB2 -0.00 0.04 -0.11 -0.04 2.71 2.59 1sxhA1 ASP 99 HB3 -0.00 0.12 0.11 -0.04 2.70 2.89 1sxhA1 GLN 100 H -0.08 0.11 -0.38 -0.55 8.47 7.58 1sxhA1 GLN 100 HA -0.06 -0.04 0.25 -0.75 4.36 3.74 1sxhA1 GLN 100 HB2 -0.05 -0.12 -0.24 -0.04 2.15 1.71 1sxhA1 GLN 100 HB3 -0.00 0.21 -0.05 -0.04 2.02 2.14 1sxhA1 GLN 100 HG2 0.02 0.03 0.12 -0.04 2.40 2.53 1sxhA1 GLN 100 HG3 -0.03 -0.07 0.14 -0.04 2.39 2.38 1sxhA1 GLN 100 HE21 0.20 -0.02 0.02 -0.04 6.97 7.13 1sxhA1 GLN 100 HE22 0.09 0.01 0.05 -0.04 7.69 7.80 1sxhA1 ASN 101 H 0.00 0.33 -0.57 -0.55 8.53 7.74 1sxhA1 ASN 101 HA 0.02 0.13 0.89 -0.75 4.76 5.04 1sxhA1 ASN 101 HB2 0.01 0.00 0.15 -0.04 2.88 3.00 1sxhA1 ASN 101 HB3 0.01 0.15 0.13 -0.04 2.79 3.03 1sxhA1 ASN 101 HD21 0.01 0.04 0.06 -0.04 7.03 7.10 1sxhA1 ASN 101 HD22 0.01 0.10 0.10 -0.04 7.74 7.91 1sxhA1 GLN 102 H 0.03 0.22 0.20 -0.55 8.47 8.37 1sxhA1 GLN 102 HA 0.10 0.07 0.38 -0.75 4.36 4.15 1sxhA1 GLN 102 HB2 0.03 0.02 0.19 -0.04 2.15 2.34 1sxhA1 GLN 102 HB3 -0.01 0.05 0.04 -0.04 2.02 2.06 1sxhA1 GLN 102 HG2 -0.05 -0.01 0.16 -0.04 2.40 2.47 1sxhA1 GLN 102 HG3 -0.03 0.01 0.10 -0.04 2.39 2.43 1sxhA1 GLN 102 HE21 -0.20 0.04 0.00 -0.04 6.97 6.78 1sxhA1 GLN 102 HE22 -0.39 -0.07 0.04 -0.04 7.69 7.23 1sxhA1 ASP 103 H 0.02 0.00 -0.69 -0.55 8.40 7.19 1sxhA1 ASP 103 HA 0.02 0.18 0.68 -0.75 4.63 4.76 1sxhA1 ASP 103 HB2 -0.00 -0.06 0.03 -0.04 2.71 2.64 1sxhA1 ASP 103 HB3 -0.01 0.06 -0.03 -0.04 2.70 2.69 1sxhA1 LYS 104 H 0.05 0.23 0.05 -0.55 8.42 8.19 1sxhA1 LYS 104 HA 0.16 0.13 0.51 -0.75 4.32 4.36 1sxhA1 LYS 104 HB2 0.04 -0.09 0.11 -0.04 1.87 1.89 1sxhA1 LYS 104 HB3 0.04 0.25 0.16 -0.04 1.79 2.21 1sxhA1 LYS 104 HG2 0.04 -0.04 -0.06 -0.04 1.46 1.37 1sxhA1 LYS 104 HG3 0.07 0.07 0.08 -0.04 1.46 1.65 1sxhA1 LYS 104 HD2 0.32 -0.01 0.05 -0.04 1.69 2.01 1sxhA1 LYS 104 HD3 0.09 -0.05 -0.00 -0.04 1.68 1.67 1sxhA1 LYS 104 HE2 0.09 0.08 0.01 -0.04 2.99 3.13 1sxhA1 LYS 104 HE3 0.16 0.01 -0.01 -0.04 2.99 3.10 1sxhA1 GLU 105 H 0.10 0.12 -0.30 -0.55 8.60 7.98 1sxhA1 GLU 105 HA 0.11 0.16 0.44 -0.75 4.29 4.24 1sxhA1 GLU 105 HB2 0.28 -0.04 0.08 -0.04 2.09 2.38 1sxhA1 GLU 105 HB3 0.36 0.08 -0.04 -0.04 1.99 2.35 1sxhA1 GLU 105 HG2 0.01 0.03 -0.08 -0.04 2.34 2.26 1sxhA1 GLU 105 HG3 0.08 0.11 -0.12 -0.04 2.34 2.37 1sxhA1 LEU 106 H 0.19 0.22 -0.05 -0.55 8.37 8.18 1sxhA1 LEU 106 HA 0.13 0.10 0.32 -0.75 4.35 4.15 1sxhA1 LEU 106 HB2 0.06 0.03 0.10 -0.04 1.64 1.80 1sxhA1 LEU 106 HB3 0.06 0.07 -0.07 -0.04 1.64 1.65 1sxhA1 LEU 106 HG 0.08 -0.08 0.04 -0.04 1.64 1.65 1sxhA1 LEU 106 HD13 -0.08 0.01 0.00 -0.04 0.93 0.82 1sxhA1 LEU 106 HD23 0.05 0.03 -0.01 -0.04 0.89 0.91 1sxhA1 HIS 107 H 0.17 0.22 -0.49 -0.55 8.41 7.77 1sxhA1 HIS 107 HA 0.02 0.06 0.37 -0.75 4.63 4.32 1sxhA1 HIS 107 HB2 0.01 0.03 0.12 -0.04 3.26 3.38 1sxhA1 HIS 107 HB3 0.02 -0.01 0.12 -0.04 3.20 3.29 1sxhA1 HIS 107 HD2 0.01 -0.01 -0.05 -0.04 6.97 6.88 1sxhA1 HIS 107 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 1sxhA1 LEU 108 H 0.06 0.41 -0.44 -0.55 8.37 7.85 1sxhA1 LEU 108 HA -0.17 0.01 0.64 -0.75 4.35 4.07 1sxhA1 LEU 108 HB2 0.04 0.13 0.27 -0.04 1.64 2.04 1sxhA1 LEU 108 HB3 0.00 -0.03 -0.06 -0.04 1.64 1.51 1sxhA1 LEU 108 HG 0.02 0.06 0.09 -0.04 1.64 1.77 1sxhA1 LEU 108 HD13 -0.01 0.01 -0.12 -0.04 0.93 0.77 1sxhA1 LEU 108 HD23 -0.06 -0.03 0.02 -0.04 0.89 0.78 1sxhA1 LEU 109 H 0.05 0.44 -0.05 -0.55 8.37 8.27 1sxhA1 LEU 109 HA 0.03 0.05 0.35 -0.75 4.35 4.02 1sxhA1 LEU 109 HB2 0.07 -0.11 -0.00 -0.04 1.64 1.56 1sxhA1 LEU 109 HB3 0.03 0.09 0.07 -0.04 1.64 1.79 1sxhA1 LEU 109 HG -0.03 0.04 0.02 -0.04 1.64 1.63 1sxhA1 LEU 109 HD13 -0.14 -0.03 -0.11 -0.04 0.93 0.60 1sxhA1 LEU 109 HD23 -0.02 0.02 -0.15 -0.04 0.89 0.69 1sxhA1 ASN 110 H -0.04 0.03 -0.89 -0.55 8.53 7.08 1sxhA1 ASN 110 HA -0.02 0.13 0.62 -0.75 4.76 4.73 1sxhA1 ASN 110 HB2 0.01 -0.04 -0.01 -0.04 2.88 2.79 1sxhA1 ASN 110 HB3 -0.04 0.13 0.09 -0.04 2.79 2.92 1sxhA1 ASN 110 HD21 0.02 -0.07 -0.09 -0.04 7.03 6.85 1sxhA1 ASN 110 HD22 -0.00 0.04 -0.07 -0.04 7.74 7.67 1sxhA1 ASN 111 H -0.17 0.25 -0.02 -0.55 8.53 8.05 1sxhA1 ASN 111 HA -0.11 -0.01 0.28 -0.75 4.76 4.17 1sxhA1 ASN 111 HB2 -0.19 -0.01 0.32 -0.04 2.88 2.96 1sxhA1 ASN 111 HB3 -0.10 -0.03 0.12 -0.04 2.79 2.74 1sxhA1 ASN 111 HD21 -0.79 -0.12 -0.04 -0.04 7.03 6.04 1sxhA1 ASN 111 HD22 -0.81 0.06 -0.21 -0.04 7.74 6.74 1sxhA1 LEU 113 HA -0.02 -0.06 0.33 -0.75 4.35 3.84 1sxhA1 LEU 113 HB2 -0.02 0.08 -0.02 -0.04 1.64 1.64 1sxhA1 LEU 113 HB3 -0.02 -0.05 0.07 -0.04 1.64 1.59 1sxhA1 LEU 113 HG -0.02 0.24 0.15 -0.04 1.64 1.97 1sxhA1 LEU 113 HD13 -0.02 -0.03 0.07 -0.04 0.93 0.91 1sxhA1 LEU 113 HD23 -0.02 -0.03 0.04 -0.04 0.89 0.84 1sxhA1 GLY 114 H -0.03 0.53 -2.05 -0.55 8.43 6.33 1sxhA1 GLY 114 HA2 -0.01 -0.01 0.55 -0.51 4.01 4.02 1sxhA1 GLY 114 HA3 -0.02 -0.01 0.38 -0.51 4.01 3.85 1sxhA1 LYS 115 H -0.02 0.09 -0.46 -0.55 8.42 7.48 1sxhA1 LYS 115 HA -0.01 0.14 0.77 -0.75 4.32 4.46 1sxhA1 LYS 115 HB2 -0.02 -0.00 -0.18 -0.04 1.87 1.63 1sxhA1 LYS 115 HB3 -0.01 -0.04 0.04 -0.04 1.79 1.73 1sxhA1 LYS 115 HG2 -0.01 -0.02 -0.10 -0.04 1.46 1.28 1sxhA1 LYS 115 HG3 -0.02 0.27 -0.27 -0.04 1.46 1.39 1sxhA1 LYS 115 HD2 -0.02 0.00 -0.14 -0.04 1.69 1.49 1sxhA1 LYS 115 HD3 -0.01 -0.05 -0.08 -0.04 1.68 1.50 1sxhA1 LYS 115 HE2 -0.02 -0.06 -0.05 -0.04 2.99 2.81 1sxhA1 LYS 115 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 1sxhA1 GLN 116 H -0.02 0.36 -0.16 -0.55 8.47 8.11 1sxhA1 GLN 116 HA -0.02 0.11 0.34 -0.75 4.36 4.04 1sxhA1 GLN 116 HB2 -0.01 0.10 -0.11 -0.04 2.15 2.08 1sxhA1 GLN 116 HB3 -0.02 0.01 0.17 -0.04 2.02 2.14 1sxhA1 GLN 116 HG2 -0.01 -0.05 -0.04 -0.04 2.40 2.26 1sxhA1 GLN 116 HG3 -0.01 0.04 0.02 -0.04 2.39 2.40 1sxhA1 GLN 116 HE21 -0.01 0.11 -0.20 -0.04 6.97 6.84 1sxhA1 GLN 116 HE22 -0.01 0.08 -0.03 -0.04 7.69 7.68 1sxhA1 VAL 117 H -0.02 -0.00 -0.12 -0.55 8.24 7.55 1sxhA1 VAL 117 HA -0.04 0.19 0.56 -0.75 4.13 4.08 1sxhA1 VAL 117 HB -0.03 -0.02 0.14 -0.04 2.12 2.17 1sxhA1 VAL 117 HG13 -0.02 -0.03 -0.21 -0.04 0.97 0.68 1sxhA1 VAL 117 HG23 -0.02 -0.01 -0.15 -0.04 0.95 0.73 1sxhA1 ASP 118 H -0.07 0.45 0.38 -0.55 8.40 8.60 1sxhA1 ASP 118 HA -0.05 0.21 0.86 -0.75 4.63 4.89 1sxhA1 ASP 118 HB2 -0.14 -0.04 0.04 -0.04 2.71 2.54 1sxhA1 ASP 118 HB3 -0.08 0.03 0.14 -0.04 2.70 2.75 1sxhA1 GLY 119 H -0.06 0.15 0.20 -0.55 8.43 8.18 1sxhA1 GLY 119 HA2 -0.03 0.28 0.46 -0.51 4.01 4.21 1sxhA1 GLY 119 HA3 -0.05 0.05 0.28 -0.51 4.01 3.77 1sxhA1 ILE 120 H -0.00 0.44 0.21 -0.55 8.25 8.35 1sxhA1 ILE 120 HA 0.01 0.22 1.08 -0.75 4.18 4.73 1sxhA1 ILE 120 HB 0.01 0.01 0.04 -0.04 1.89 1.92 1sxhA1 ILE 120 HG12 0.01 -0.04 -0.01 -0.04 1.49 1.40 1sxhA1 ILE 120 HG13 -0.01 -0.05 -0.61 -0.04 1.21 0.50 1sxhA1 ILE 120 HG23 0.09 -0.01 -0.28 -0.04 0.93 0.68 1sxhA1 ILE 120 HD13 0.00 0.01 -0.11 -0.04 0.88 0.74 1sxhA1 ILE 121 H 0.04 0.63 0.36 -0.55 8.25 8.72 1sxhA1 ILE 121 HA 0.07 0.26 0.93 -0.75 4.18 4.69 1sxhA1 ILE 121 HB 0.03 -0.09 0.21 -0.04 1.89 2.00 1sxhA1 ILE 121 HG12 0.03 -0.01 -0.16 -0.04 1.49 1.30 1sxhA1 ILE 121 HG13 0.03 -0.01 -0.07 -0.04 1.21 1.11 1sxhA1 ILE 121 HG23 0.04 -0.02 -0.08 -0.04 0.93 0.83 1sxhA1 ILE 121 HD13 0.04 0.03 -0.06 -0.04 0.88 0.84 1sxhA1 PHE 122 H 0.17 0.80 0.30 -0.55 8.34 9.06 1sxhA1 PHE 122 HA -0.03 0.28 0.92 -0.75 4.62 5.04 1sxhA1 PHE 122 HB2 -0.04 0.06 -0.20 -0.04 3.15 2.93 1sxhA1 PHE 122 HB3 -0.04 0.01 -0.08 -0.04 3.06 2.92 1sxhA1 PHE 122 HD2 -0.07 0.03 -0.16 -0.04 7.28 7.04 1sxhA1 PHE 122 HE2 -0.18 -0.07 -0.15 -0.04 7.38 6.95 1sxhA1 PHE 122 HZ -0.52 -0.14 -0.09 -0.04 7.32 6.53 1sxhA1 SER 124 HA -0.26 -0.14 0.29 -0.75 4.49 3.63 1sxhA1 SER 124 HB2 -0.38 0.07 -0.01 -0.04 3.95 3.58 1sxhA1 SER 124 HB3 0.01 0.05 -0.17 -0.04 3.93 3.78 1sxhA1 GLY 125 H -0.07 0.07 0.15 -0.55 8.43 8.03 1sxhA1 GLY 125 HA2 0.02 0.12 0.51 -0.51 4.01 4.15 1sxhA1 GLY 125 HA3 0.01 -0.04 0.40 -0.51 4.01 3.87 1sxhA1 ASN 126 H 0.04 0.11 -0.12 -0.55 8.53 8.02 1sxhA1 ASN 126 HA 0.04 0.12 0.90 -0.75 4.76 5.07 1sxhA1 ASN 126 HB2 0.06 -0.05 -0.13 -0.04 2.88 2.72 1sxhA1 ASN 126 HB3 0.09 -0.01 0.13 -0.04 2.79 2.95 1sxhA1 ASN 126 HD21 0.07 0.03 -0.05 -0.04 7.03 7.05 1sxhA1 ASN 126 HD22 0.07 -0.05 -0.07 -0.04 7.74 7.64 1sxhA1 VAL 127 H 0.07 0.19 -0.00 -0.55 8.24 7.94 1sxhA1 VAL 127 HA 0.17 0.11 0.66 -0.75 4.13 4.31 1sxhA1 VAL 127 HB 0.06 -0.02 0.19 -0.04 2.12 2.31 1sxhA1 VAL 127 HG13 0.01 0.03 -0.08 -0.04 0.97 0.88 1sxhA1 VAL 127 HG23 0.11 0.02 -0.04 -0.04 0.95 1.00 1sxhA1 THR 128 H 0.37 0.21 0.11 -0.55 8.28 8.42 1sxhA1 THR 128 HA 0.08 0.16 0.41 -0.75 4.39 4.29 1sxhA1 THR 128 HB 0.02 -0.03 0.19 -0.04 4.32 4.46 1sxhA1 THR 128 HG23 0.06 0.07 0.03 -0.04 1.22 1.34 1sxhA1 GLU 129 H 0.03 0.21 0.19 -0.55 8.60 8.49 1sxhA1 GLU 129 HA 0.03 0.15 0.50 -0.75 4.29 4.22 1sxhA1 GLU 129 HB2 0.01 -0.03 0.12 -0.04 2.09 2.16 1sxhA1 GLU 129 HB3 0.01 0.09 0.03 -0.04 1.99 2.09 1sxhA1 GLU 129 HG2 0.02 0.07 0.04 -0.04 2.34 2.42 1sxhA1 GLU 129 HG3 0.02 0.05 0.05 -0.04 2.34 2.41 1sxhA1 GLU 130 H -0.00 0.03 -0.11 -0.55 8.60 7.98 1sxhA1 GLU 130 HA -0.02 0.15 0.42 -0.75 4.29 4.09 1sxhA1 GLU 130 HB2 -0.04 0.04 0.08 -0.04 2.09 2.13 1sxhA1 GLU 130 HB3 -0.08 -0.09 0.05 -0.04 1.99 1.83 1sxhA1 GLU 130 HG2 -0.09 0.03 -0.20 -0.04 2.34 2.04 1sxhA1 GLU 130 HG3 -0.04 0.05 0.05 -0.04 2.34 2.36 1sxhA1 HIS 131 H 0.07 -0.07 -0.59 -0.55 8.41 7.26 1sxhA1 HIS 131 HA -0.05 0.11 0.43 -0.75 4.63 4.37 1sxhA1 HIS 131 HB2 0.01 -0.16 0.14 -0.04 3.26 3.21 1sxhA1 HIS 131 HB3 -0.04 0.12 -0.10 -0.04 3.20 3.14 1sxhA1 HIS 131 HD2 0.08 -0.15 0.28 -0.04 6.97 7.14 1sxhA1 HIS 131 HE1 0.14 -0.10 -0.02 -0.04 7.75 7.74 1sxhA1 VAL 132 H 0.06 0.48 -0.05 -0.55 8.24 8.19 1sxhA1 VAL 132 HA -0.05 0.09 0.28 -0.75 4.13 3.70 1sxhA1 VAL 132 HB 0.01 -0.00 0.10 -0.04 2.12 2.18 1sxhA1 VAL 132 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.80 1sxhA1 VAL 132 HG23 0.02 0.06 -0.04 -0.04 0.95 0.95 1sxhA1 GLU 133 H 0.00 0.35 -0.39 -0.55 8.60 8.01 1sxhA1 GLU 133 HA -0.02 0.11 0.42 -0.75 4.29 4.04 1sxhA1 GLU 133 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 1sxhA1 GLU 133 HB3 -0.01 -0.01 0.12 -0.04 1.99 2.05 1sxhA1 GLU 133 HG2 -0.02 0.06 -0.33 -0.04 2.34 2.01 1sxhA1 GLU 133 HG3 -0.01 0.02 -0.05 -0.04 2.34 2.26 1sxhA1 GLU 134 H -0.01 0.34 -0.06 -0.55 8.60 8.32 1sxhA1 GLU 134 HA -0.02 0.04 0.34 -0.75 4.29 3.90 1sxhA1 GLU 134 HB2 -0.01 -0.01 0.15 -0.04 2.09 2.18 1sxhA1 GLU 134 HB3 0.01 0.04 0.09 -0.04 1.99 2.08 1sxhA1 GLU 134 HG2 0.01 -0.07 -0.05 -0.04 2.34 2.18 1sxhA1 GLU 134 HG3 -0.02 0.08 -0.11 -0.04 2.34 2.25 1sxhA1 LEU 135 H -0.05 0.37 -0.61 -0.55 8.37 7.53 1sxhA1 LEU 135 HA -0.12 0.06 0.40 -0.75 4.35 3.94 1sxhA1 LEU 135 HB2 -0.19 0.16 0.03 -0.04 1.64 1.60 1sxhA1 LEU 135 HB3 -0.13 0.03 -0.05 -0.04 1.64 1.44 1sxhA1 LEU 135 HG -0.22 0.04 -0.00 -0.04 1.64 1.42 1sxhA1 LEU 135 HD13 -0.42 -0.01 -0.07 -0.04 0.93 0.39 1sxhA1 LEU 135 HD23 -0.45 -0.05 -0.15 -0.04 0.89 0.20 1sxhA1 LYS 136 H -0.05 0.61 -0.54 -0.55 8.42 7.88 1sxhA1 LYS 136 HA -0.07 0.09 0.70 -0.75 4.32 4.28 1sxhA1 LYS 136 HB2 -0.04 0.24 0.22 -0.04 1.87 2.25 1sxhA1 LYS 136 HB3 -0.03 0.02 0.15 -0.04 1.79 1.88 1sxhA1 LYS 136 HG2 -0.03 -0.11 0.05 -0.04 1.46 1.33 1sxhA1 LYS 136 HG3 -0.04 0.01 0.19 -0.04 1.46 1.58 1sxhA1 LYS 136 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.60 1sxhA1 LYS 136 HD3 -0.05 0.08 0.01 -0.04 1.68 1.67 1sxhA1 LYS 136 HE2 -0.03 -0.13 -0.16 -0.04 2.99 2.63 1sxhA1 LYS 136 HE3 -0.03 0.26 -0.09 -0.04 2.99 3.08 1sxhA1 LYS 137 H -0.06 0.22 -0.45 -0.55 8.42 7.58 1sxhA1 LYS 137 HA -0.04 0.15 0.68 -0.75 4.32 4.35 1sxhA1 LYS 137 HB2 -0.03 -0.05 0.16 -0.04 1.87 1.92 1sxhA1 LYS 137 HB3 -0.03 0.01 -0.15 -0.04 1.79 1.58 1sxhA1 LYS 137 HG2 -0.03 0.09 -0.06 -0.04 1.46 1.41 1sxhA1 LYS 137 HG3 -0.03 0.06 0.04 -0.04 1.46 1.49 1sxhA1 LYS 137 HD2 -0.02 -0.09 -0.04 -0.04 1.69 1.50 1sxhA1 LYS 137 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.59 1sxhA1 LYS 137 HE2 -0.02 -0.09 -0.06 -0.04 2.99 2.79 1sxhA1 LYS 137 HE3 -0.02 0.06 -0.09 -0.04 2.99 2.90 1sxhA1 SER 138 H -0.06 0.16 -0.02 -0.55 8.46 7.99 1sxhA1 SER 138 HA -0.04 0.19 0.85 -0.75 4.49 4.73 1sxhA1 SER 138 HB2 -0.05 -0.02 0.08 -0.04 3.95 3.92 1sxhA1 SER 138 HB3 -0.06 -0.05 0.05 -0.04 3.93 3.83 1sxhA1 PRO 139 HA -0.02 0.06 0.47 -0.51 4.44 4.43 1sxhA1 PRO 139 HB2 -0.02 0.03 0.12 -0.04 2.28 2.37 1sxhA1 PRO 139 HB3 -0.02 -0.04 0.13 -0.04 2.02 2.05 1sxhA1 PRO 139 HG2 -0.03 0.09 -0.02 -0.04 2.03 2.04 1sxhA1 PRO 139 HG3 -0.02 -0.00 0.09 -0.04 2.03 2.06 1sxhA1 PRO 139 HD2 -0.03 0.10 0.25 -0.04 3.68 3.96 1sxhA1 PRO 139 HD3 -0.03 0.14 0.24 -0.04 3.65 3.96 1sxhA1 VAL 140 H -0.04 0.10 -0.47 -0.55 8.24 7.29 1sxhA1 VAL 140 HA -0.03 0.22 0.69 -0.75 4.13 4.26 1sxhA1 VAL 140 HB -0.03 0.12 -0.52 -0.04 2.12 1.65 1sxhA1 VAL 140 HG13 -0.03 0.01 -0.23 -0.04 0.97 0.68 1sxhA1 VAL 140 HG23 -0.03 -0.02 -0.24 -0.04 0.95 0.62 1sxhA1 PRO 141 HA -0.09 0.10 0.60 -0.51 4.44 4.54 1sxhA1 PRO 141 HB2 0.05 -0.03 0.07 -0.04 2.28 2.33 1sxhA1 PRO 141 HB3 -0.02 -0.04 0.20 -0.04 2.02 2.12 1sxhA1 PRO 141 HG2 0.06 0.09 0.13 -0.04 2.03 2.27 1sxhA1 PRO 141 HG3 0.02 0.06 0.12 -0.04 2.03 2.19 1sxhA1 PRO 141 HD2 -0.02 0.22 0.44 -0.04 3.68 4.28 1sxhA1 PRO 141 HD3 -0.02 0.16 0.29 -0.04 3.65 4.04 1sxhA1 VAL 142 H -0.12 0.27 0.28 -0.55 8.24 8.12 1sxhA1 VAL 142 HA -0.01 0.21 0.84 -0.75 4.13 4.42 1sxhA1 VAL 142 HB -0.06 0.10 -0.15 -0.04 2.12 1.98 1sxhA1 VAL 142 HG13 -0.11 -0.01 0.03 -0.04 0.97 0.84 1sxhA1 VAL 142 HG23 -0.05 -0.03 -0.16 -0.04 0.95 0.67 1sxhA1 VAL 143 H 0.05 0.58 0.39 -0.55 8.24 8.70 1sxhA1 VAL 143 HA 0.03 0.22 0.82 -0.75 4.13 4.44 1sxhA1 VAL 143 HB 0.12 0.04 -0.07 -0.04 2.12 2.18 1sxhA1 VAL 143 HG13 0.07 0.01 0.00 -0.04 0.97 1.02 1sxhA1 VAL 143 HG23 0.09 -0.02 -0.30 -0.04 0.95 0.68 1sxhA1 LEU 144 H 0.07 1.00 0.35 -0.55 8.37 9.24 1sxhA1 LEU 144 HA 0.17 0.22 0.88 -0.75 4.35 4.87 1sxhA1 LEU 144 HB2 0.10 -0.12 0.14 -0.04 1.64 1.72 1sxhA1 LEU 144 HB3 0.15 -0.02 -0.04 -0.04 1.64 1.70 1sxhA1 LEU 144 HG 0.05 0.20 -0.02 -0.04 1.64 1.83 1sxhA1 LEU 144 HD13 0.07 -0.04 -0.16 -0.04 0.93 0.75 1sxhA1 LEU 144 HD23 0.22 -0.03 -0.15 -0.04 0.89 0.89 1sxhA1 ALA 145 H 0.10 0.51 0.17 -0.55 8.40 8.63 1sxhA1 ALA 145 HA 0.09 0.22 0.89 -0.75 4.34 4.78 1sxhA1 ALA 145 HB3 0.06 -0.01 -0.01 -0.04 1.41 1.41 1sxhA1 ALA 146 H 0.13 0.86 0.36 -0.55 8.40 9.20 1sxhA1 ALA 146 HA 0.24 -0.10 0.47 -0.75 4.34 4.19 1sxhA1 ALA 146 HB3 0.28 0.01 0.00 -0.04 1.41 1.67 1sxhA1 SER 147 H 0.14 0.24 -0.06 -0.55 8.46 8.23 1sxhA1 SER 147 HA 0.05 0.10 0.73 -0.75 4.49 4.61 1sxhA1 SER 147 HB2 0.12 -0.03 -0.09 -0.04 3.95 3.91 1sxhA1 SER 147 HB3 0.09 -0.03 0.13 -0.04 3.93 4.08 1sxhA1 ILE 148 H -0.00 0.14 0.14 -0.55 8.25 7.98 1sxhA1 ILE 148 HA 0.02 0.26 0.90 -0.75 4.18 4.60 1sxhA1 ILE 148 HB -0.04 -0.11 0.07 -0.04 1.89 1.78 1sxhA1 ILE 148 HG12 -0.00 0.07 -0.26 -0.04 1.49 1.26 1sxhA1 ILE 148 HG13 -0.06 -0.09 0.02 -0.04 1.21 1.04 1sxhA1 ILE 148 HG23 -0.18 0.01 -0.10 -0.04 0.93 0.62 1sxhA1 ILE 148 HD13 -0.01 -0.06 0.12 -0.04 0.88 0.88 1sxhA1 GLU 149 H 0.02 0.11 -0.06 -0.55 8.60 8.12 1sxhA1 GLU 149 HA 0.02 0.09 0.42 -0.75 4.29 4.07 1sxhA1 GLU 149 HB2 0.04 0.26 -0.45 -0.04 2.09 1.89 1sxhA1 GLU 149 HB3 0.03 -0.02 0.17 -0.04 1.99 2.13 1sxhA1 GLU 149 HG2 0.02 0.07 0.13 -0.04 2.34 2.51 1sxhA1 GLU 149 HG3 0.01 0.15 0.04 -0.04 2.34 2.49 1sxhA1 SER 150 H 0.02 0.18 0.13 -0.55 8.46 8.24 1sxhA1 SER 150 HA 0.03 0.15 0.42 -0.75 4.49 4.33 1sxhA1 SER 150 HB2 0.02 -0.01 0.10 -0.04 3.95 4.02 1sxhA1 SER 150 HB3 0.03 0.11 0.16 -0.04 3.93 4.18 1sxhA1 THR 151 H 0.02 -0.06 -0.98 -0.55 8.28 6.71 1sxhA1 THR 151 HA 0.02 0.20 0.68 -0.75 4.39 4.54 1sxhA1 THR 151 HB 0.01 0.09 0.02 -0.04 4.32 4.40 1sxhA1 THR 151 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.10 1sxhA1 ASN 152 H 0.02 0.55 0.05 -0.55 8.53 8.61 1sxhA1 ASN 152 HA 0.03 0.08 0.28 -0.75 4.76 4.40 1sxhA1 ASN 152 HB2 0.02 0.13 -0.15 -0.04 2.88 2.84 1sxhA1 ASN 152 HB3 0.03 -0.00 0.10 -0.04 2.79 2.88 1sxhA1 ASN 152 HD21 0.04 -0.05 -0.06 -0.04 7.03 6.91 1sxhA1 ASN 152 HD22 0.04 0.02 -0.03 -0.04 7.74 7.73 1sxhA1 GLN 153 H 0.01 -0.10 -0.15 -0.55 8.47 7.68 1sxhA1 GLN 153 HA 0.00 0.23 0.73 -0.75 4.36 4.57 1sxhA1 GLN 153 HB2 -0.01 -0.12 0.02 -0.04 2.15 2.00 1sxhA1 GLN 153 HB3 -0.01 0.07 -0.04 -0.04 2.02 2.00 1sxhA1 GLN 153 HG2 -0.00 0.04 -0.05 -0.04 2.40 2.35 1sxhA1 GLN 153 HG3 0.01 0.18 -0.31 -0.04 2.39 2.22 1sxhA1 GLN 153 HE21 0.01 -0.07 -0.03 -0.04 6.97 6.83 1sxhA1 GLN 153 HE22 0.00 0.06 -0.03 -0.04 7.69 7.68 1sxhA1 ILE 154 H -0.01 -0.06 0.05 -0.55 8.25 7.67 1sxhA1 ILE 154 HA -0.06 0.30 0.92 -0.75 4.18 4.59 1sxhA1 ILE 154 HB -0.07 0.15 -0.00 -0.04 1.89 1.92 1sxhA1 ILE 154 HG12 -0.06 -0.15 -0.15 -0.04 1.49 1.10 1sxhA1 ILE 154 HG13 -0.03 0.16 -0.61 -0.04 1.21 0.69 1sxhA1 ILE 154 HG23 -0.04 -0.06 -0.01 -0.04 0.93 0.78 1sxhA1 ILE 154 HD13 -0.11 0.02 -0.07 -0.04 0.88 0.67 1sxhA1 PRO 155 HA 0.06 0.23 0.55 -0.51 4.44 4.77 1sxhA1 PRO 155 HB2 0.01 0.03 0.45 -0.04 2.28 2.72 1sxhA1 PRO 155 HB3 0.16 0.01 0.18 -0.04 2.02 2.33 1sxhA1 PRO 155 HG2 -0.40 0.10 0.24 -0.04 2.03 1.93 1sxhA1 PRO 155 HG3 -0.13 -0.01 0.21 -0.04 2.03 2.05 1sxhA1 PRO 155 HD2 -0.11 0.18 0.28 -0.04 3.68 3.99 1sxhA1 PRO 155 HD3 -0.12 0.16 0.34 -0.04 3.65 3.98 1sxhA1 SER 156 H 0.07 0.60 0.44 -0.55 8.46 9.03 1sxhA1 SER 156 HA 0.08 0.24 1.08 -0.75 4.49 5.14 1sxhA1 SER 156 HB2 0.08 -0.05 -0.00 -0.04 3.95 3.94 1sxhA1 SER 156 HB3 0.06 0.12 -0.16 -0.04 3.93 3.90 1sxhA1 VAL 157 H 0.08 0.65 0.30 -0.55 8.24 8.73 1sxhA1 VAL 157 HA 0.06 0.26 0.85 -0.75 4.13 4.56 1sxhA1 VAL 157 HB 0.05 0.05 -0.08 -0.04 2.12 2.10 1sxhA1 VAL 157 HG13 0.06 -0.02 0.13 -0.04 0.97 1.10 1sxhA1 VAL 157 HG23 0.04 -0.02 -0.05 -0.04 0.95 0.88 1sxhA1 THR 158 H 0.08 0.64 0.27 -0.55 8.28 8.72 1sxhA1 THR 158 HA 0.12 0.08 0.73 -0.75 4.39 4.57 1sxhA1 THR 158 HB 0.33 -0.13 0.23 -0.04 4.32 4.71 1sxhA1 THR 158 HG23 0.15 0.07 -0.14 -0.04 1.22 1.27 1sxhA1 ILE 159 H -0.03 0.13 0.20 -0.55 8.25 8.00 1sxhA1 ILE 159 HA 0.02 0.36 0.86 -0.75 4.18 4.67 1sxhA1 ILE 159 HB -0.01 0.03 0.03 -0.04 1.89 1.90 1sxhA1 ILE 159 HG12 -0.24 0.02 -0.08 -0.04 1.49 1.16 1sxhA1 ILE 159 HG13 -0.70 -0.11 -0.04 -0.04 1.21 0.31 1sxhA1 ILE 159 HG23 0.01 0.02 -0.16 -0.04 0.93 0.76 1sxhA1 ILE 159 HD13 -0.37 -0.04 -0.56 -0.04 0.88 -0.13 1sxhA1 ASP 160 H 0.05 0.30 0.05 -0.55 8.40 8.25 1sxhA1 ASP 160 HA 0.10 0.11 0.59 -0.75 4.63 4.68 1sxhA1 ASP 160 HB2 0.08 0.15 0.06 -0.04 2.71 2.95 1sxhA1 ASP 160 HB3 0.11 0.02 0.18 -0.04 2.70 2.97 1sxhA1 TYR 161 H 0.32 0.36 0.17 -0.55 8.29 8.59 1sxhA1 TYR 161 HA 0.09 0.08 0.37 -0.75 4.56 4.34 1sxhA1 TYR 161 HB2 -0.01 -0.04 0.11 -0.04 3.06 3.08 1sxhA1 TYR 161 HB3 -0.07 0.03 -0.01 -0.04 2.98 2.89 1sxhA1 TYR 161 HD2 -0.15 0.04 0.08 -0.04 7.15 7.07 1sxhA1 TYR 161 HE2 -0.06 0.01 -0.01 -0.04 6.85 6.75 1sxhA1 GLU 162 H 0.15 0.07 -0.18 -0.55 8.60 8.10 1sxhA1 GLU 162 HA 0.10 0.32 0.31 -0.75 4.29 4.27 1sxhA1 GLU 162 HB2 0.07 0.04 0.10 -0.04 2.09 2.25 1sxhA1 GLU 162 HB3 0.07 -0.11 0.09 -0.04 1.99 1.99 1sxhA1 GLU 162 HG2 0.03 0.04 -0.03 -0.04 2.34 2.34 1sxhA1 GLU 162 HG3 0.02 -0.00 -0.18 -0.04 2.34 2.14 1sxhA1 GLN 163 H 0.05 0.09 -0.11 -0.55 8.47 7.96 1sxhA1 GLN 163 HA 0.10 0.11 0.37 -0.75 4.36 4.18 1sxhA1 GLN 163 HB2 0.10 -0.03 0.09 -0.04 2.15 2.27 1sxhA1 GLN 163 HB3 0.19 0.04 -0.07 -0.04 2.02 2.14 1sxhA1 GLN 163 HG2 -0.05 -0.02 0.00 -0.04 2.40 2.29 1sxhA1 GLN 163 HG3 0.01 0.04 0.01 -0.04 2.39 2.40 1sxhA1 GLN 163 HE21 -0.42 0.05 -0.03 -0.04 6.97 6.53 1sxhA1 GLN 163 HE22 -0.21 0.01 -0.02 -0.04 7.69 7.42 1sxhA1 ALA 164 H -0.14 0.40 -0.34 -0.55 8.40 7.78 1sxhA1 ALA 164 HA -0.50 0.00 0.35 -0.75 4.34 3.44 1sxhA1 ALA 164 HB3 -0.31 0.02 0.07 -0.04 1.41 1.15 1sxhA1 ALA 165 H 0.11 0.78 -0.06 -0.55 8.40 8.69 1sxhA1 ALA 165 HA -0.01 -0.03 0.39 -0.75 4.34 3.94 1sxhA1 ALA 165 HB3 0.09 0.03 0.12 -0.04 1.41 1.62 1sxhA1 PHE 166 H 0.14 0.29 -0.36 -0.55 8.34 7.85 1sxhA1 PHE 166 HA -0.10 0.25 0.45 -0.75 4.62 4.46 1sxhA1 PHE 166 HB2 -0.02 -0.02 0.07 -0.04 3.15 3.14 1sxhA1 PHE 166 HB3 -0.01 0.05 0.20 -0.04 3.06 3.26 1sxhA1 PHE 166 HD2 -0.01 -0.00 -0.21 -0.04 7.28 7.01 1sxhA1 PHE 166 HE2 -0.01 0.09 -0.15 -0.04 7.38 7.27 1sxhA1 PHE 166 HZ -0.01 0.04 -0.04 -0.04 7.32 7.27 1sxhA1 ASP 167 H 0.16 0.68 0.01 -0.55 8.40 8.71 1sxhA1 ASP 167 HA 0.06 0.04 0.35 -0.75 4.63 4.34 1sxhA1 ASP 167 HB2 0.12 0.04 0.08 -0.04 2.71 2.91 1sxhA1 ASP 167 HB3 0.13 -0.03 -0.02 -0.04 2.70 2.73 1sxhA1 ALA 168 H -0.14 0.46 -0.23 -0.55 8.40 7.94 1sxhA1 ALA 168 HA -0.11 -0.02 0.24 -0.75 4.34 3.70 1sxhA1 ALA 168 HB3 -0.45 0.03 0.02 -0.04 1.41 0.97 1sxhA1 VAL 169 H -0.48 0.44 -0.21 -0.55 8.24 7.45 1sxhA1 VAL 169 HA -0.17 -0.01 0.38 -0.75 4.13 3.58 1sxhA1 VAL 169 HB -0.32 0.13 0.14 -0.04 2.12 2.02 1sxhA1 VAL 169 HG13 -0.06 0.01 -0.04 -0.04 0.97 0.84 1sxhA1 VAL 169 HG23 -0.42 0.04 0.06 -0.04 0.95 0.59 1sxhA1 GLN 170 H -0.38 0.74 -0.16 -0.55 8.47 8.13 1sxhA1 GLN 170 HA -0.28 -0.00 0.35 -0.75 4.36 3.68 1sxhA1 GLN 170 HB2 -0.80 0.07 0.08 -0.04 2.15 1.47 1sxhA1 GLN 170 HB3 -0.17 0.09 0.23 -0.04 2.02 2.13 1sxhA1 GLN 170 HG2 0.07 -0.07 -0.04 -0.04 2.40 2.33 1sxhA1 GLN 170 HG3 -0.02 -0.02 -0.18 -0.04 2.39 2.13 1sxhA1 GLN 170 HE21 0.01 0.02 0.02 -0.04 6.97 6.98 1sxhA1 GLN 170 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 1sxhA1 SER 171 H -0.05 0.54 -0.42 -0.55 8.46 7.98 1sxhA1 SER 171 HA 0.03 0.03 0.49 -0.75 4.49 4.29 1sxhA1 SER 171 HB2 0.20 -0.08 -0.00 -0.04 3.95 4.03 1sxhA1 SER 171 HB3 0.16 -0.03 0.01 -0.04 3.93 4.03 1sxhA1 LEU 172 H 0.00 0.43 -0.13 -0.55 8.37 8.12 1sxhA1 LEU 172 HA 0.19 0.02 0.43 -0.75 4.35 4.24 1sxhA1 LEU 172 HB2 0.04 0.14 0.07 -0.04 1.64 1.84 1sxhA1 LEU 172 HB3 0.10 -0.06 -0.02 -0.04 1.64 1.62 1sxhA1 LEU 172 HG 0.01 0.19 0.02 -0.04 1.64 1.81 1sxhA1 LEU 172 HD13 -0.01 -0.03 -0.17 -0.04 0.93 0.68 1sxhA1 LEU 172 HD23 0.05 -0.02 -0.14 -0.04 0.89 0.74 1sxhA1 ILE 173 H -0.01 0.45 -0.16 -0.55 8.25 7.98 1sxhA1 ILE 173 HA 0.03 0.32 0.37 -0.75 4.18 4.15 1sxhA1 ILE 173 HB -0.05 0.09 0.19 -0.04 1.89 2.08 1sxhA1 ILE 173 HG12 -0.08 0.22 -0.04 -0.04 1.49 1.55 1sxhA1 ILE 173 HG13 -0.12 -0.00 -0.06 -0.04 1.21 0.99 1sxhA1 ILE 173 HG23 -0.02 0.00 -0.08 -0.04 0.93 0.80 1sxhA1 ILE 173 HD13 -0.02 -0.00 -0.06 -0.04 0.88 0.76 1sxhA1 ASP 174 H -0.01 0.47 -0.08 -0.55 8.40 8.23 1sxhA1 ASP 174 HA -0.01 0.01 0.31 -0.75 4.63 4.18 1sxhA1 ASP 174 HB2 -0.00 0.11 0.05 -0.04 2.71 2.83 1sxhA1 ASP 174 HB3 -0.01 -0.07 0.05 -0.04 2.70 2.62 1sxhA1 SER 175 H 0.02 0.23 -0.73 -0.55 8.46 7.44 1sxhA1 SER 175 HA -0.03 -0.00 0.52 -0.75 4.49 4.23 1sxhA1 SER 175 HB2 0.05 0.02 0.12 -0.04 3.95 4.09 1sxhA1 SER 175 HB3 0.10 0.12 0.16 -0.04 3.93 4.27 1sxhA1 GLY 176 H -0.04 0.84 -0.19 -0.55 8.43 8.49 1sxhA1 GLY 176 HA2 -0.06 -0.04 0.26 -0.51 4.01 3.66 1sxhA1 GLY 176 HA3 -0.14 0.10 0.88 -0.51 4.01 4.34 1sxhA1 HIS 177 H -0.09 0.48 0.08 -0.55 8.41 8.33 1sxhA1 HIS 177 HA 0.02 -0.03 0.40 -0.75 4.63 4.27 1sxhA1 HIS 177 HB2 0.01 -0.00 -0.21 -0.04 3.26 3.03 1sxhA1 HIS 177 HB3 0.03 -0.09 -0.28 -0.04 3.20 2.81 1sxhA1 HIS 177 HD2 0.02 -0.04 0.04 -0.04 6.97 6.94 1sxhA1 HIS 177 HE1 0.02 0.20 0.02 -0.04 7.75 7.94 1sxhA1 LYS 178 H 0.10 0.07 0.20 -0.55 8.42 8.25 1sxhA1 LYS 178 HA 0.05 0.15 0.63 -0.75 4.32 4.40 1sxhA1 LYS 178 HB2 0.04 0.09 0.13 -0.04 1.87 2.08 1sxhA1 LYS 178 HB3 0.07 -0.09 0.21 -0.04 1.79 1.94 1sxhA1 LYS 178 HG2 0.04 0.01 0.03 -0.04 1.46 1.50 1sxhA1 LYS 178 HG3 0.03 -0.02 0.03 -0.04 1.46 1.46 1sxhA1 LYS 178 HD2 0.08 0.06 -0.50 -0.04 1.69 1.29 1sxhA1 LYS 178 HD3 0.04 -0.04 -0.07 -0.04 1.68 1.58 1sxhA1 LYS 178 HE2 0.05 -0.00 0.01 -0.04 2.99 3.00 1sxhA1 LYS 178 HE3 0.07 -0.01 0.05 -0.04 2.99 3.07 1sxhA1 ASN 179 H 0.13 0.09 0.10 -0.55 8.53 8.31 1sxhA1 ASN 179 HA 0.19 0.25 1.07 -0.75 4.76 5.51 1sxhA1 ASN 179 HB2 0.68 0.05 -0.02 -0.04 2.88 3.54 1sxhA1 ASN 179 HB3 0.21 0.01 -0.01 -0.04 2.79 2.95 1sxhA1 ASN 179 HD21 0.15 0.08 -0.09 -0.04 7.03 7.13 1sxhA1 ASN 179 HD22 0.27 -0.01 -0.11 -0.04 7.74 7.85 1sxhA1 ILE 180 H 0.17 0.28 0.10 -0.55 8.25 8.26 1sxhA1 ILE 180 HA -0.02 0.10 0.79 -0.75 4.18 4.31 1sxhA1 ILE 180 HB 0.20 0.00 0.02 -0.04 1.89 2.07 1sxhA1 ILE 180 HG12 0.03 -0.04 -0.24 -0.04 1.49 1.20 1sxhA1 ILE 180 HG13 0.10 0.01 -0.45 -0.04 1.21 0.82 1sxhA1 ILE 180 HG23 0.11 0.03 -0.17 -0.04 0.93 0.86 1sxhA1 ILE 180 HD13 0.04 0.01 -0.14 -0.04 0.88 0.75 1sxhA1 ALA 181 H -0.09 0.75 0.47 -0.55 8.40 8.99 1sxhA1 ALA 181 HA 0.01 0.25 0.95 -0.75 4.34 4.79 1sxhA1 ALA 181 HB3 -0.27 -0.02 0.13 -0.04 1.41 1.21 1sxhA1 PHE 182 H -0.05 0.60 0.33 -0.55 8.34 8.66 1sxhA1 PHE 182 HA -0.27 0.20 0.93 -0.75 4.62 4.73 1sxhA1 PHE 182 HB2 -1.87 0.07 -0.10 -0.04 3.15 1.22 1sxhA1 PHE 182 HB3 -0.83 0.00 0.16 -0.04 3.06 2.35 1sxhA1 PHE 182 HD2 -0.24 0.26 0.05 -0.04 7.28 7.32 1sxhA1 PHE 182 HE2 -0.25 -0.08 -0.20 -0.04 7.38 6.82 1sxhA1 PHE 182 HZ -0.08 -0.13 -0.13 -0.04 7.32 6.94 1sxhA1 VAL 183 H -0.01 0.67 0.29 -0.55 8.24 8.64 1sxhA1 VAL 183 HA -0.36 0.27 0.96 -0.75 4.13 4.26 1sxhA1 VAL 183 HB -0.18 -0.10 0.21 -0.04 2.12 2.01 1sxhA1 VAL 183 HG13 -0.21 -0.01 -0.08 -0.04 0.97 0.63 1sxhA1 VAL 183 HG23 -0.13 0.02 -0.15 -0.04 0.95 0.65 1sxhA1 SER 184 H -0.62 0.54 0.25 -0.55 8.46 8.08 1sxhA1 SER 184 HA -0.51 0.08 0.95 -0.75 4.49 4.25 1sxhA1 SER 184 HB2 -0.38 -0.12 0.08 -0.04 3.95 3.50 1sxhA1 SER 184 HB3 -1.66 0.06 -0.13 -0.04 3.93 2.16 1sxhA1 GLY 185 H -0.28 0.09 0.09 -0.55 8.43 7.79 1sxhA1 GLY 185 HA2 -0.60 0.23 0.79 -0.51 4.01 3.92 1sxhA1 GLY 185 HA3 -0.89 -0.02 0.34 -0.51 4.01 2.94 1sxhA1 THR 186 H -0.33 0.10 0.18 -0.55 8.28 7.68 1sxhA1 THR 186 HA -0.10 0.11 0.40 -0.75 4.39 4.04 1sxhA1 THR 186 HB 0.03 -0.16 0.24 -0.04 4.32 4.39 1sxhA1 THR 186 HG23 -0.00 0.03 0.07 -0.04 1.22 1.27 1sxhA1 LEU 187 H -0.06 0.18 0.21 -0.55 8.37 8.15 1sxhA1 LEU 187 HA 0.03 0.00 0.36 -0.75 4.35 3.98 1sxhA1 LEU 187 HB2 -0.02 -0.02 0.09 -0.04 1.64 1.66 1sxhA1 LEU 187 HB3 0.03 0.04 0.12 -0.04 1.64 1.78 1sxhA1 LEU 187 HG -0.08 0.02 0.03 -0.04 1.64 1.58 1sxhA1 LEU 187 HD13 -0.02 0.03 0.00 -0.04 0.93 0.90 1sxhA1 LEU 187 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1sxhA1 GLU 188 H 0.03 -0.09 -1.00 -0.55 8.60 6.99 1sxhA1 GLU 188 HA 0.09 0.14 0.52 -0.75 4.29 4.28 1sxhA1 GLU 188 HB2 0.05 -0.05 0.03 -0.04 2.09 2.07 1sxhA1 GLU 188 HB3 0.05 0.01 0.01 -0.04 1.99 2.02 1sxhA1 GLU 188 HG2 0.01 0.07 -0.02 -0.04 2.34 2.35 1sxhA1 GLU 188 HG3 0.01 -0.09 -0.09 -0.04 2.34 2.13 1sxhA1 GLU 189 H 0.07 0.39 0.08 -0.55 8.60 8.59 1sxhA1 GLU 189 HA 0.04 0.12 0.52 -0.75 4.29 4.22 1sxhA1 GLU 189 HB2 0.05 -0.04 0.14 -0.04 2.09 2.20 1sxhA1 GLU 189 HB3 0.01 0.28 0.09 -0.04 1.99 2.33 1sxhA1 GLU 189 HG2 0.06 -0.00 -0.17 -0.04 2.34 2.19 1sxhA1 GLU 189 HG3 0.08 -0.03 0.07 -0.04 2.34 2.42 1sxhA1 PRO 190 HA -0.90 0.04 0.42 -0.51 4.44 3.48 1sxhA1 PRO 190 HB2 -0.12 -0.00 0.06 -0.04 2.28 2.17 1sxhA1 PRO 190 HB3 -0.17 0.05 0.10 -0.04 2.02 1.95 1sxhA1 PRO 190 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 1sxhA1 PRO 190 HG3 0.04 0.13 0.11 -0.04 2.03 2.27 1sxhA1 PRO 190 HD2 -0.03 0.24 0.45 -0.04 3.68 4.31 1sxhA1 PRO 190 HD3 0.04 0.20 0.38 -0.04 3.65 4.23 1sxhA1 ILE 191 H -0.15 0.31 -0.13 -0.55 8.25 7.73 1sxhA1 ILE 191 HA -0.34 0.03 0.37 -0.75 4.18 3.48 1sxhA1 ILE 191 HB -0.41 0.01 0.05 -0.04 1.89 1.50 1sxhA1 ILE 191 HG12 -0.08 0.02 0.05 -0.04 1.49 1.44 1sxhA1 ILE 191 HG13 -0.07 -0.02 -0.11 -0.04 1.21 0.96 1sxhA1 ILE 191 HG23 -0.34 0.04 0.09 -0.04 0.93 0.69 1sxhA1 ILE 191 HD13 -0.03 0.01 0.05 -0.04 0.88 0.87 1sxhA1 ASN 192 H -0.12 0.39 -0.58 -0.55 8.53 7.68 1sxhA1 ASN 192 HA 0.01 0.07 0.79 -0.75 4.76 4.87 1sxhA1 ASN 192 HB2 -0.01 0.19 0.07 -0.04 2.88 3.09 1sxhA1 ASN 192 HB3 -0.01 0.03 -0.06 -0.04 2.79 2.71 1sxhA1 ASN 192 HD21 0.15 -0.06 -0.06 -0.04 7.03 7.01 1sxhA1 ASN 192 HD22 0.02 0.21 -0.12 -0.04 7.74 7.81 1sxhA1 HIS 193 H 0.03 0.39 0.06 -0.55 8.41 8.34 1sxhA1 HIS 193 HA 0.07 0.01 0.34 -0.75 4.63 4.30 1sxhA1 HIS 193 HB2 0.03 -0.02 0.11 -0.04 3.26 3.34 1sxhA1 HIS 193 HB3 0.01 0.26 0.21 -0.04 3.20 3.64 1sxhA1 HIS 193 HD2 0.01 0.13 -0.35 -0.04 6.97 6.71 1sxhA1 HIS 193 HE1 0.02 -0.02 -0.06 -0.04 7.75 7.65 1sxhA1 ALA 194 H -0.53 0.16 -0.25 -0.55 8.40 7.23 1sxhA1 ALA 194 HA 0.09 0.16 0.65 -0.75 4.34 4.50 1sxhA1 ALA 194 HB3 -0.20 0.05 0.08 -0.04 1.41 1.29 1sxhA1 LYS 195 H -0.09 0.33 -0.10 -0.55 8.42 8.01 1sxhA1 LYS 195 HA 0.04 0.23 0.93 -0.75 4.32 4.77 1sxhA1 LYS 195 HB2 -0.04 0.15 0.13 -0.04 1.87 2.07 1sxhA1 LYS 195 HB3 0.09 -0.20 -0.01 -0.04 1.79 1.62 1sxhA1 LYS 195 HG2 -0.08 0.04 -0.09 -0.04 1.46 1.29 1sxhA1 LYS 195 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.36 1sxhA1 LYS 195 HD2 0.02 0.16 -0.32 -0.04 1.69 1.52 1sxhA1 LYS 195 HD3 -0.00 -0.01 -0.16 -0.04 1.68 1.47 1sxhA1 LYS 195 HE2 0.07 -0.17 0.02 -0.04 2.99 2.87 1sxhA1 LYS 195 HE3 0.04 0.09 -0.02 -0.04 2.99 3.07 1sxhA1 LYS 196 H 0.02 0.48 0.24 -0.55 8.42 8.62 1sxhA1 LYS 196 HA 0.10 0.12 0.45 -0.75 4.32 4.24 1sxhA1 LYS 196 HB2 0.18 -0.04 0.22 -0.04 1.87 2.19 1sxhA1 LYS 196 HB3 0.19 0.01 0.00 -0.04 1.79 1.95 1sxhA1 LYS 196 HG2 -0.03 0.01 0.02 -0.04 1.46 1.42 1sxhA1 LYS 196 HG3 -0.05 0.22 0.16 -0.04 1.46 1.75 1sxhA1 LYS 196 HD2 -0.10 -0.09 -0.03 -0.04 1.69 1.42 1sxhA1 LYS 196 HD3 -0.14 0.00 0.01 -0.04 1.68 1.51 1sxhA1 LYS 196 HE2 -1.29 0.00 0.01 -0.04 2.99 1.67 1sxhA1 LYS 196 HE3 -0.31 -0.03 0.00 -0.04 2.99 2.61 1sxhA1 VAL 197 H 0.21 0.60 -0.02 -0.55 8.24 8.48 1sxhA1 VAL 197 HA 0.41 0.05 0.32 -0.75 4.13 4.15 1sxhA1 VAL 197 HB 0.21 0.17 -0.00 -0.04 2.12 2.46 1sxhA1 VAL 197 HG13 0.32 0.00 -0.13 -0.04 0.97 1.12 1sxhA1 VAL 197 HG23 0.35 0.02 -0.15 -0.04 0.95 1.12 1sxhA1 LYS 198 H 0.13 0.22 -0.47 -0.55 8.42 7.74 1sxhA1 LYS 198 HA 0.10 0.03 0.36 -0.75 4.32 4.05 1sxhA1 LYS 198 HB2 0.09 0.19 0.07 -0.04 1.87 2.18 1sxhA1 LYS 198 HB3 0.08 0.08 0.01 -0.04 1.79 1.92 1sxhA1 LYS 198 HG2 0.06 -0.07 0.02 -0.04 1.46 1.44 1sxhA1 LYS 198 HG3 0.06 -0.00 0.05 -0.04 1.46 1.53 1sxhA1 LYS 198 HD2 0.05 -0.05 -0.06 -0.04 1.69 1.59 1sxhA1 LYS 198 HD3 0.04 -0.02 -0.00 -0.04 1.68 1.65 1sxhA1 LYS 198 HE2 0.05 -0.02 0.06 -0.04 2.99 3.05 1sxhA1 LYS 198 HE3 0.05 0.26 0.16 -0.04 2.99 3.42 1sxhA1 GLY 199 H 0.10 0.28 -0.55 -0.55 8.43 7.71 1sxhA1 GLY 199 HA2 0.16 -0.02 0.34 -0.51 4.01 3.98 1sxhA1 GLY 199 HA3 0.09 0.09 0.25 -0.51 4.01 3.93 1sxhA1 TYR 200 H 0.09 0.42 -0.13 -0.55 8.29 8.12 1sxhA1 TYR 200 HA -0.24 0.06 0.42 -0.75 4.56 4.04 1sxhA1 TYR 200 HB2 -0.60 -0.05 0.03 -0.04 3.06 2.40 1sxhA1 TYR 200 HB3 -0.09 0.07 0.21 -0.04 2.98 3.12 1sxhA1 TYR 200 HD2 0.08 -0.04 -0.05 -0.04 7.15 7.09 1sxhA1 TYR 200 HE2 0.15 0.00 -0.24 -0.04 6.85 6.72 1sxhA1 LYS 201 H 0.05 0.72 -0.01 -0.55 8.42 8.62 1sxhA1 LYS 201 HA -0.35 0.06 0.42 -0.75 4.32 3.70 1sxhA1 LYS 201 HB2 0.02 0.05 0.09 -0.04 1.87 1.99 1sxhA1 LYS 201 HB3 -0.04 -0.04 0.00 -0.04 1.79 1.67 1sxhA1 LYS 201 HG2 -0.07 -0.01 -0.04 -0.04 1.46 1.30 1sxhA1 LYS 201 HG3 0.14 0.09 -0.00 -0.04 1.46 1.65 1sxhA1 LYS 201 HD2 0.10 -0.01 -0.09 -0.04 1.69 1.64 1sxhA1 LYS 201 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.64 1sxhA1 LYS 201 HE2 0.13 0.02 -0.05 -0.04 2.99 3.04 1sxhA1 LYS 201 HE3 0.19 -0.03 -0.06 -0.04 2.99 3.05 1sxhA1 ARG 202 H 0.05 0.70 -0.12 -0.55 8.46 8.54 1sxhA1 ARG 202 HA 0.06 -0.01 0.40 -0.75 4.34 4.03 1sxhA1 ARG 202 HB2 0.09 -0.01 0.10 -0.04 1.90 2.04 1sxhA1 ARG 202 HB3 0.25 0.08 0.06 -0.04 1.80 2.15 1sxhA1 ARG 202 HG2 0.33 0.02 -0.15 -0.04 1.67 1.83 1sxhA1 ARG 202 HG3 0.10 -0.04 0.07 -0.04 1.67 1.76 1sxhA1 ARG 202 HD2 -0.07 -0.02 -0.03 -0.04 3.22 3.06 1sxhA1 ARG 202 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.14 1sxhA1 ALA 203 H -0.05 0.32 -0.60 -0.55 8.40 7.52 1sxhA1 ALA 203 HA -0.29 0.04 0.49 -0.75 4.34 3.83 1sxhA1 ALA 203 HB3 -0.40 0.06 0.07 -0.04 1.41 1.10 1sxhA1 LEU 204 H -0.16 0.27 -0.12 -0.55 8.37 7.82 1sxhA1 LEU 204 HA -0.07 0.08 0.49 -0.75 4.35 4.10 1sxhA1 LEU 204 HB2 -0.17 -0.05 0.04 -0.04 1.64 1.42 1sxhA1 LEU 204 HB3 -0.08 0.11 -0.28 -0.04 1.64 1.36 1sxhA1 LEU 204 HG -0.28 0.08 0.03 -0.04 1.64 1.42 1sxhA1 LEU 204 HD13 -0.29 0.03 -0.04 -0.04 0.93 0.59 1sxhA1 LEU 204 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 1sxhA1 THR 205 H -0.06 0.58 0.04 -0.55 8.28 8.30 1sxhA1 THR 205 HA -0.02 0.15 0.31 -0.75 4.39 4.09 1sxhA1 THR 205 HB 0.00 -0.06 -0.00 -0.04 4.32 4.22 1sxhA1 THR 205 HG23 -0.03 0.04 0.04 -0.04 1.22 1.22 1sxhA1 GLU 206 H 0.04 0.31 -0.44 -0.55 8.60 7.95 1sxhA1 GLU 206 HA 0.04 -0.00 0.41 -0.75 4.29 3.98 1sxhA1 GLU 206 HB2 0.15 0.17 0.18 -0.04 2.09 2.55 1sxhA1 GLU 206 HB3 0.16 0.09 0.05 -0.04 1.99 2.24 1sxhA1 GLU 206 HG2 0.14 -0.01 -0.04 -0.04 2.34 2.38 1sxhA1 GLU 206 HG3 0.07 -0.05 0.10 -0.04 2.34 2.42 1sxhA1 SER 207 H 0.00 0.32 -0.52 -0.55 8.46 7.71 1sxhA1 SER 207 HA 0.02 0.09 0.70 -0.75 4.49 4.54 1sxhA1 SER 207 HB2 -0.02 0.05 0.17 -0.04 3.95 4.11 1sxhA1 SER 207 HB3 -0.01 -0.07 0.18 -0.04 3.93 3.99 1sxhA1 GLY 208 H 0.00 0.33 -0.50 -0.55 8.43 7.72 1sxhA1 GLY 208 HA2 0.00 -0.02 0.31 -0.51 4.01 3.79 1sxhA1 GLY 208 HA3 0.00 0.05 0.62 -0.51 4.01 4.17 1sxhA1 LEU 209 H -0.01 0.09 -0.50 -0.55 8.37 7.41 1sxhA1 LEU 209 HA 0.00 -0.02 0.34 -0.75 4.35 3.92 1sxhA1 LEU 209 HB2 -0.01 -0.09 0.08 -0.04 1.64 1.58 1sxhA1 LEU 209 HB3 0.01 0.08 0.11 -0.04 1.64 1.81 1sxhA1 LEU 209 HG -0.00 0.01 0.02 -0.04 1.64 1.63 1sxhA1 LEU 209 HD13 0.02 0.07 0.15 -0.04 0.93 1.13 1sxhA1 LEU 209 HD23 0.02 -0.03 0.04 -0.04 0.89 0.87 1sxhA1 PRO 210 HA -0.02 0.08 0.50 -0.51 4.44 4.49 1sxhA1 PRO 210 HB2 -0.03 -0.08 -0.03 -0.04 2.28 2.10 1sxhA1 PRO 210 HB3 -0.01 0.06 0.08 -0.04 2.02 2.10 1sxhA1 PRO 210 HG2 -0.01 -0.02 0.05 -0.04 2.03 2.01 1sxhA1 PRO 210 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 1sxhA1 PRO 210 HD2 0.01 0.12 0.21 -0.04 3.68 3.98 1sxhA1 PRO 210 HD3 -0.00 0.17 0.18 -0.04 3.65 3.96 1sxhA1 VAL 211 H -0.03 0.13 0.05 -0.55 8.24 7.85 1sxhA1 VAL 211 HA -0.04 0.27 0.78 -0.75 4.13 4.38 1sxhA1 VAL 211 HB -0.02 -0.04 0.20 -0.04 2.12 2.22 1sxhA1 VAL 211 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.82 1sxhA1 VAL 211 HG23 -0.09 0.03 -0.05 -0.04 0.95 0.80 1sxhA1 ARG 212 H -0.06 0.33 -0.12 -0.55 8.46 8.06 1sxhA1 ARG 212 HA -0.06 0.04 0.45 -0.75 4.34 4.02 1sxhA1 ARG 212 HB2 -0.20 -0.06 0.04 -0.04 1.90 1.65 1sxhA1 ARG 212 HB3 -0.16 0.06 0.05 -0.04 1.80 1.70 1sxhA1 ARG 212 HG2 -0.43 0.04 0.13 -0.04 1.67 1.38 1sxhA1 ARG 212 HG3 -0.95 -0.02 0.00 -0.04 1.67 0.66 1sxhA1 ARG 212 HD2 -0.21 0.05 -0.01 -0.04 3.22 3.00 1sxhA1 ARG 212 HD3 -0.77 0.07 -0.02 -0.04 3.22 2.46 1sxhA1 ASP 213 H 0.00 0.23 0.29 -0.55 8.40 8.37 1sxhA1 ASP 213 HA 0.10 0.08 0.25 -0.75 4.63 4.31 1sxhA1 ASP 213 HB2 0.02 0.00 0.19 -0.04 2.71 2.88 1sxhA1 ASP 213 HB3 0.03 0.01 0.02 -0.04 2.70 2.72 1sxhA1 SER 214 H -0.04 0.02 -0.84 -0.55 8.46 7.06 1sxhA1 SER 214 HA 0.04 0.09 0.51 -0.75 4.49 4.38 1sxhA1 SER 214 HB2 0.02 0.03 0.11 -0.04 3.95 4.08 1sxhA1 SER 214 HB3 -0.01 -0.04 0.04 -0.04 3.93 3.87 1sxhA1 TYR 215 H 0.18 0.49 -0.29 -0.55 8.29 8.11 1sxhA1 TYR 215 HA 0.05 0.18 0.84 -0.75 4.56 4.88 1sxhA1 TYR 215 HB2 0.17 0.18 0.11 -0.04 3.06 3.48 1sxhA1 TYR 215 HB3 0.22 -0.03 0.29 -0.04 2.98 3.41 1sxhA1 TYR 215 HD2 0.09 0.13 -0.15 -0.04 7.15 7.18 1sxhA1 TYR 215 HE2 0.05 0.03 -0.06 -0.04 6.85 6.83 1sxhA1 ILE 216 H 0.13 0.35 -0.38 -0.55 8.25 7.80 1sxhA1 ILE 216 HA -0.04 0.34 0.95 -0.75 4.18 4.67 1sxhA1 ILE 216 HB 0.30 0.03 -0.08 -0.04 1.89 2.11 1sxhA1 ILE 216 HG12 -0.22 0.04 -0.06 -0.04 1.49 1.22 1sxhA1 ILE 216 HG13 0.17 -0.06 -0.04 -0.04 1.21 1.23 1sxhA1 ILE 216 HG23 0.13 -0.02 0.11 -0.04 0.93 1.10 1sxhA1 ILE 216 HD13 -0.05 -0.03 -0.20 -0.04 0.88 0.56 1sxhA1 VAL 217 H -0.14 0.44 0.22 -0.55 8.24 8.20 1sxhA1 VAL 217 HA -0.08 0.15 0.93 -0.75 4.13 4.38 1sxhA1 VAL 217 HB -0.05 0.08 0.01 -0.04 2.12 2.12 1sxhA1 VAL 217 HG13 -0.11 0.01 0.05 -0.04 0.97 0.87 1sxhA1 VAL 217 HG23 -0.09 -0.02 -0.13 -0.04 0.95 0.67 1sxhA1 GLU 218 H -0.11 0.18 0.17 -0.55 8.60 8.29 1sxhA1 GLU 218 HA -0.23 0.20 0.83 -0.75 4.29 4.33 1sxhA1 GLU 218 HB2 -0.12 0.02 -0.00 -0.04 2.09 1.94 1sxhA1 GLU 218 HB3 -0.10 0.01 0.13 -0.04 1.99 1.99 1sxhA1 GLU 218 HG2 -0.12 -0.01 -0.22 -0.04 2.34 1.95 1sxhA1 GLU 218 HG3 -0.18 0.08 -0.31 -0.04 2.34 1.89 1sxhA1 GLY 219 H -0.26 0.68 0.37 -0.55 8.43 8.67 1sxhA1 GLY 219 HA2 -0.14 0.23 0.89 -0.51 4.01 4.49 1sxhA1 GLY 219 HA3 -0.19 0.03 0.28 -0.51 4.01 3.62 1sxhA1 ASP 220 H -0.10 0.12 0.08 -0.55 8.40 7.95 1sxhA1 ASP 220 HA -0.19 0.23 1.12 -0.75 4.63 5.04 1sxhA1 ASP 220 HB2 0.00 0.04 0.21 -0.04 2.71 2.92 1sxhA1 ASP 220 HB3 -0.05 0.09 -0.00 -0.04 2.70 2.70 1sxhA1 TYR 221 H -0.34 0.21 -0.31 -0.55 8.29 7.30 1sxhA1 TYR 221 HA -0.03 0.04 0.20 -0.75 4.56 4.02 1sxhA1 TYR 221 HB2 0.01 0.19 -0.16 -0.04 3.06 3.05 1sxhA1 TYR 221 HB3 0.02 -0.04 0.22 -0.04 2.98 3.14 1sxhA1 TYR 221 HD2 -0.02 0.03 -0.05 -0.04 7.15 7.07 1sxhA1 TYR 221 HE2 -0.05 0.06 0.01 -0.04 6.85 6.82 1sxhA1 THR 222 H 0.01 -0.05 -0.52 -0.55 8.28 7.18 1sxhA1 THR 222 HA 0.10 0.26 0.92 -0.75 4.39 4.91 1sxhA1 THR 222 HB 0.02 -0.16 0.03 -0.04 4.32 4.17 1sxhA1 THR 222 HG23 0.08 -0.09 0.04 -0.04 1.22 1.20 1sxhA1 TYR 223 H 0.19 0.25 0.17 -0.55 8.29 8.35 1sxhA1 TYR 223 HA -0.01 0.21 0.47 -0.75 4.56 4.47 1sxhA1 TYR 223 HB2 0.02 0.07 0.16 -0.04 3.06 3.27 1sxhA1 TYR 223 HB3 0.02 -0.03 0.18 -0.04 2.98 3.11 1sxhA1 TYR 223 HD2 0.00 0.02 -0.04 -0.04 7.15 7.09 1sxhA1 TYR 223 HE2 0.02 0.08 -0.17 -0.04 6.85 6.74 1sxhA1 ASP 224 H 0.14 0.10 -0.11 -0.55 8.40 7.98 1sxhA1 ASP 224 HA -0.11 0.17 0.40 -0.75 4.63 4.34 1sxhA1 ASP 224 HB2 0.03 -0.04 0.02 -0.04 2.71 2.68 1sxhA1 ASP 224 HB3 0.01 0.12 0.02 -0.04 2.70 2.81 1sxhA1 SER 225 H -0.02 0.02 -0.32 -0.55 8.46 7.59 1sxhA1 SER 225 HA -0.06 0.16 0.43 -0.75 4.49 4.27 1sxhA1 SER 225 HB2 -0.07 0.10 0.18 -0.04 3.95 4.12 1sxhA1 SER 225 HB3 -0.04 0.01 0.10 -0.04 3.93 3.96 1sxhA1 GLY 226 H -0.12 0.27 -0.83 -0.55 8.43 7.20 1sxhA1 GLY 226 HA2 -0.12 0.06 0.42 -0.51 4.01 3.85 1sxhA1 GLY 226 HA3 -0.16 0.02 0.13 -0.51 4.01 3.49 1sxhA1 ILE 227 H -0.25 0.31 -0.04 -0.55 8.25 7.72 1sxhA1 ILE 227 HA -0.15 0.27 0.35 -0.75 4.18 3.90 1sxhA1 ILE 227 HB -0.16 0.02 0.13 -0.04 1.89 1.84 1sxhA1 ILE 227 HG12 -0.23 0.15 0.11 -0.04 1.49 1.48 1sxhA1 ILE 227 HG13 -0.61 -0.07 0.10 -0.04 1.21 0.58 1sxhA1 ILE 227 HG23 -0.06 0.01 -0.07 -0.04 0.93 0.76 1sxhA1 ILE 227 HD13 -0.14 -0.01 -0.03 -0.04 0.88 0.67 1sxhA1 GLU 228 H -0.10 0.15 -0.52 -0.55 8.60 7.58 1sxhA1 GLU 228 HA -0.05 0.12 0.50 -0.75 4.29 4.10 1sxhA1 GLU 228 HB2 -0.07 -0.01 0.08 -0.04 2.09 2.06 1sxhA1 GLU 228 HB3 -0.05 0.01 -0.05 -0.04 1.99 1.86 1sxhA1 GLU 228 HG2 -0.04 0.03 -0.02 -0.04 2.34 2.27 1sxhA1 GLU 228 HG3 -0.05 0.12 -0.01 -0.04 2.34 2.36 1sxhA1 ALA 229 H -0.09 0.35 -0.21 -0.55 8.40 7.90 1sxhA1 ALA 229 HA -0.08 -0.00 0.32 -0.75 4.34 3.83 1sxhA1 ALA 229 HB3 -0.11 0.03 0.03 -0.04 1.41 1.32 1sxhA1 VAL 230 H -0.08 0.28 -0.52 -0.55 8.24 7.37 1sxhA1 VAL 230 HA -0.06 0.04 0.31 -0.75 4.13 3.66 1sxhA1 VAL 230 HB -0.04 0.08 -0.30 -0.04 2.12 1.82 1sxhA1 VAL 230 HG13 -0.06 0.04 -0.05 -0.04 0.97 0.86 1sxhA1 VAL 230 HG23 -0.08 0.15 0.06 -0.04 0.95 1.04 1sxhA1 GLU 231 H -0.05 0.27 -0.20 -0.55 8.60 8.08 1sxhA1 GLU 231 HA -0.02 0.10 0.35 -0.75 4.29 3.97 1sxhA1 GLU 231 HB2 -0.03 0.04 0.18 -0.04 2.09 2.24 1sxhA1 GLU 231 HB3 -0.02 -0.03 -0.05 -0.04 1.99 1.84 1sxhA1 GLU 231 HG2 -0.02 0.03 0.02 -0.04 2.34 2.33 1sxhA1 GLU 231 HG3 -0.03 0.07 0.06 -0.04 2.34 2.41 1sxhA1 LYS 232 H -0.03 0.44 -0.21 -0.55 8.42 8.06 1sxhA1 LYS 232 HA -0.01 0.02 0.36 -0.75 4.32 3.95 1sxhA1 LYS 232 HB2 -0.03 0.09 0.13 -0.04 1.87 2.02 1sxhA1 LYS 232 HB3 -0.01 -0.01 -0.02 -0.04 1.79 1.71 1sxhA1 LYS 232 HG2 -0.01 -0.01 -0.00 -0.04 1.46 1.39 1sxhA1 LYS 232 HG3 -0.03 0.03 -0.02 -0.04 1.46 1.40 1sxhA1 LYS 232 HD2 -0.04 -0.04 -0.03 -0.04 1.69 1.54 1sxhA1 LYS 232 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 1sxhA1 LYS 232 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 1sxhA1 LYS 232 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1sxhA1 LEU 233 H -0.03 0.49 0.01 -0.55 8.37 8.29 1sxhA1 LEU 233 HA 0.03 -0.01 0.41 -0.75 4.35 4.02 1sxhA1 LEU 233 HB2 -0.06 0.10 0.11 -0.04 1.64 1.75 1sxhA1 LEU 233 HB3 -0.09 0.01 0.04 -0.04 1.64 1.56 1sxhA1 LEU 233 HG -0.02 -0.06 0.06 -0.04 1.64 1.58 1sxhA1 LEU 233 HD13 -0.10 -0.02 -0.09 -0.04 0.93 0.68 1sxhA1 LEU 233 HD23 -0.02 -0.01 0.11 -0.04 0.89 0.93 1sxhA1 LEU 234 H -0.01 0.34 -0.86 -0.55 8.37 7.29 1sxhA1 LEU 234 HA -0.00 0.10 0.69 -0.75 4.35 4.38 1sxhA1 LEU 234 HB2 -0.01 0.09 0.10 -0.04 1.64 1.78 1sxhA1 LEU 234 HB3 -0.00 -0.07 0.18 -0.04 1.64 1.71 1sxhA1 LEU 234 HG -0.03 0.00 -0.10 -0.04 1.64 1.47 1sxhA1 LEU 234 HD13 -0.01 -0.04 -0.09 -0.04 0.93 0.75 1sxhA1 LEU 234 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.79 1sxhA1 GLU 235 H 0.02 0.16 -0.49 -0.55 8.60 7.75 1sxhA1 GLU 235 HA 0.02 0.14 0.85 -0.75 4.29 4.54 1sxhA1 GLU 235 HB2 0.01 0.29 0.18 -0.04 2.09 2.54 1sxhA1 GLU 235 HB3 0.01 -0.17 -0.02 -0.04 1.99 1.77 1sxhA1 GLU 235 HG2 0.01 -0.11 0.04 -0.04 2.34 2.23 1sxhA1 GLU 235 HG3 0.00 0.17 -0.16 -0.04 2.34 2.32 1sxhA1 GLU 236 H 0.06 0.15 0.01 -0.55 8.60 8.28 1sxhA1 GLU 236 HA 0.05 -0.07 0.47 -0.75 4.29 3.98 1sxhA1 GLU 236 HB2 0.19 0.16 0.19 -0.04 2.09 2.58 1sxhA1 GLU 236 HB3 0.15 -0.00 0.01 -0.04 1.99 2.10 1sxhA1 GLU 236 HG2 0.11 0.00 0.02 -0.04 2.34 2.43 1sxhA1 GLU 236 HG3 0.04 -0.10 0.05 -0.04 2.34 2.30 1sxhA1 ASP 237 H 0.03 0.05 0.15 -0.55 8.40 8.08 1sxhA1 ASP 237 HA 0.03 0.07 0.28 -0.75 4.63 4.26 1sxhA1 ASP 237 HB2 0.02 -0.09 0.07 -0.04 2.71 2.66 1sxhA1 ASP 237 HB3 0.02 0.00 -0.01 -0.04 2.70 2.67 1sxhA1 GLU 238 H 0.06 -0.03 -0.37 -0.55 8.60 7.71 1sxhA1 GLU 238 HA 0.08 0.06 0.65 -0.75 4.29 4.32 1sxhA1 GLU 238 HB2 0.07 -0.08 0.07 -0.04 2.09 2.10 1sxhA1 GLU 238 HB3 0.16 0.04 -0.05 -0.04 1.99 2.10 1sxhA1 GLU 238 HG2 0.03 -0.08 -0.06 -0.04 2.34 2.18 1sxhA1 GLU 238 HG3 0.02 -0.04 -0.02 -0.04 2.34 2.26 1sxhA1 LYS 239 H 0.07 0.11 0.11 -0.55 8.42 8.16 1sxhA1 LYS 239 HA 0.06 0.25 0.66 -0.75 4.32 4.54 1sxhA1 LYS 239 HB2 0.04 -0.08 0.11 -0.04 1.87 1.89 1sxhA1 LYS 239 HB3 0.02 0.04 0.03 -0.04 1.79 1.83 1sxhA1 LYS 239 HG2 0.04 0.10 -0.06 -0.04 1.46 1.50 1sxhA1 LYS 239 HG3 0.03 -0.09 0.00 -0.04 1.46 1.36 1sxhA1 LYS 239 HD2 0.04 0.08 -0.34 -0.04 1.69 1.42 1sxhA1 LYS 239 HD3 0.03 -0.06 -0.23 -0.04 1.68 1.37 1sxhA1 LYS 239 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1sxhA1 LYS 239 HE3 0.01 0.36 -0.00 -0.04 2.99 3.32 1sxhA1 PRO 240 HA -0.07 0.06 0.43 -0.51 4.44 4.34 1sxhA1 PRO 240 HB2 -0.21 -0.03 -0.06 -0.04 2.28 1.94 1sxhA1 PRO 240 HB3 -0.41 0.01 0.09 -0.04 2.02 1.66 1sxhA1 PRO 240 HG2 -0.41 -0.07 0.08 -0.04 2.03 1.59 1sxhA1 PRO 240 HG3 -1.27 0.00 0.04 -0.04 2.03 0.76 1sxhA1 PRO 240 HD2 -0.08 0.12 0.17 -0.04 3.68 3.85 1sxhA1 PRO 240 HD3 0.02 0.33 0.40 -0.04 3.65 4.36 1sxhA1 THR 241 H -0.02 0.31 0.35 -0.55 8.28 8.37 1sxhA1 THR 241 HA 0.01 0.26 0.91 -0.75 4.39 4.82 1sxhA1 THR 241 HB 0.32 0.08 0.16 -0.04 4.32 4.83 1sxhA1 THR 241 HG23 0.11 0.01 0.04 -0.04 1.22 1.34 1sxhA1 ALA 242 H -0.17 0.18 0.26 -0.55 8.40 8.12 1sxhA1 ALA 242 HA -0.24 0.30 0.82 -0.75 4.34 4.47 1sxhA1 ALA 242 HB3 -0.63 0.01 -0.03 -0.04 1.41 0.71 1sxhA1 ILE 243 H -0.07 0.70 0.33 -0.55 8.25 8.66 1sxhA1 ILE 243 HA -0.03 0.14 0.86 -0.75 4.18 4.40 1sxhA1 ILE 243 HB -0.05 -0.01 -0.03 -0.04 1.89 1.76 1sxhA1 ILE 243 HG12 -0.12 0.02 -0.17 -0.04 1.49 1.18 1sxhA1 ILE 243 HG13 -0.10 -0.03 -0.63 -0.04 1.21 0.42 1sxhA1 ILE 243 HG23 -0.06 -0.03 -0.30 -0.04 0.93 0.50 1sxhA1 ILE 243 HD13 -0.08 0.01 -0.20 -0.04 0.88 0.57 1sxhA1 PHE 244 H 0.14 0.60 0.19 -0.55 8.34 8.72 1sxhA1 PHE 244 HA -0.01 0.11 0.87 -0.75 4.62 4.84 1sxhA1 PHE 244 HB2 -0.05 0.02 0.00 -0.04 3.15 3.08 1sxhA1 PHE 244 HB3 -0.14 0.06 0.24 -0.04 3.06 3.17 1sxhA1 PHE 244 HD2 -0.50 0.00 -0.04 -0.04 7.28 6.70 1sxhA1 PHE 244 HE2 -0.14 -0.04 -0.13 -0.04 7.38 7.03 1sxhA1 PHE 244 HZ 0.23 -0.10 -0.09 -0.04 7.32 7.33 1sxhA1 VAL 245 H -0.13 0.90 0.40 -0.55 8.24 8.87 1sxhA1 VAL 245 HA -0.18 0.16 1.00 -0.75 4.13 4.36 1sxhA1 VAL 245 HB -0.09 0.06 0.18 -0.04 2.12 2.23 1sxhA1 VAL 245 HG13 -0.11 -0.13 0.08 -0.04 0.97 0.77 1sxhA1 VAL 245 HG23 -0.08 0.00 -0.09 -0.04 0.95 0.74 1sxhA1 GLY 246 H -0.20 0.51 0.30 -0.55 8.43 8.49 1sxhA1 GLY 246 HA2 -0.29 0.14 0.43 -0.51 4.01 3.79 1sxhA1 GLY 246 HA3 -0.14 -0.07 0.38 -0.51 4.01 3.67 1sxhA1 THR 247 H -0.06 0.28 -0.30 -0.55 8.28 7.64 1sxhA1 THR 247 HA 0.06 0.19 0.82 -0.75 4.39 4.71 1sxhA1 THR 247 HB 0.08 -0.03 -0.14 -0.04 4.32 4.19 1sxhA1 THR 247 HG23 0.12 -0.04 -0.12 -0.04 1.22 1.15 1sxhA1 ASP 248 H 0.05 0.29 0.24 -0.55 8.40 8.43 1sxhA1 ASP 248 HA 0.02 0.14 0.56 -0.75 4.63 4.59 1sxhA1 ASP 248 HB2 0.05 -0.06 0.17 -0.04 2.71 2.82 1sxhA1 ASP 248 HB3 0.03 0.05 -0.09 -0.04 2.70 2.66 1sxhA1 GLU 249 H 0.06 0.01 -0.10 -0.55 8.60 8.03 1sxhA1 GLU 249 HA 0.08 0.14 0.12 -0.75 4.29 3.87 1sxhA1 GLU 249 HB2 0.08 -0.05 0.09 -0.04 2.09 2.17 1sxhA1 GLU 249 HB3 0.10 0.05 -0.05 -0.04 1.99 2.04 1sxhA1 GLU 249 HG2 0.14 -0.15 -0.01 -0.04 2.34 2.29 1sxhA1 GLU 249 HG3 0.10 0.08 0.07 -0.04 2.34 2.54 1sxhA1 ALA 251 HA -0.06 -0.05 0.29 -0.75 4.34 3.76 1sxhA1 ALA 251 HB3 -0.02 0.05 0.05 -0.04 1.41 1.45 1sxhA1 LEU 252 H 0.01 0.53 -0.92 -0.55 8.37 7.44 1sxhA1 LEU 252 HA -0.14 0.11 0.42 -0.75 4.35 3.99 1sxhA1 LEU 252 HB2 0.11 0.12 0.15 -0.04 1.64 1.98 1sxhA1 LEU 252 HB3 0.14 -0.06 -0.00 -0.04 1.64 1.68 1sxhA1 LEU 252 HG -0.08 0.03 0.04 -0.04 1.64 1.59 1sxhA1 LEU 252 HD13 -0.00 0.02 -0.15 -0.04 0.93 0.76 1sxhA1 LEU 252 HD23 0.02 0.02 0.01 -0.04 0.89 0.89 1sxhA1 GLY 253 H -0.07 0.33 0.22 -0.55 8.43 8.36 1sxhA1 GLY 253 HA2 -0.75 0.06 0.40 -0.51 4.01 3.20 1sxhA1 GLY 253 HA3 -0.49 0.10 0.27 -0.51 4.01 3.38 1sxhA1 VAL 254 H -0.13 0.08 -0.47 -0.55 8.24 7.17 1sxhA1 VAL 254 HA -0.10 0.11 0.29 -0.75 4.13 3.68 1sxhA1 VAL 254 HB -0.08 0.24 0.09 -0.04 2.12 2.33 1sxhA1 VAL 254 HG13 -0.07 0.01 -0.21 -0.04 0.97 0.67 1sxhA1 VAL 254 HG23 -0.10 -0.03 -0.04 -0.04 0.95 0.74 1sxhA1 ILE 255 H -0.11 0.65 -0.13 -0.55 8.25 8.11 1sxhA1 ILE 255 HA -0.03 0.06 0.26 -0.75 4.18 3.72 1sxhA1 ILE 255 HB -0.19 0.04 0.18 -0.04 1.89 1.89 1sxhA1 ILE 255 HG12 -0.02 -0.00 -0.03 -0.04 1.49 1.39 1sxhA1 ILE 255 HG13 -0.06 0.13 0.02 -0.04 1.21 1.27 1sxhA1 ILE 255 HG23 0.04 0.01 -0.14 -0.04 0.93 0.80 1sxhA1 ILE 255 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.68 1sxhA1 HIS 256 H -0.19 0.65 0.00 -0.55 8.41 8.33 1sxhA1 HIS 256 HA 0.02 0.05 0.38 -0.75 4.63 4.33 1sxhA1 HIS 256 HB2 0.01 -0.02 0.13 -0.04 3.26 3.34 1sxhA1 HIS 256 HB3 0.07 -0.04 0.04 -0.04 3.20 3.23 1sxhA1 HIS 256 HD2 0.05 0.05 -0.04 -0.04 6.97 6.98 1sxhA1 HIS 256 HE1 0.08 -0.04 0.00 -0.04 7.75 7.75 1sxhA1 GLY 257 H -0.04 0.49 -0.38 -0.55 8.43 7.96 1sxhA1 GLY 257 HA2 -0.01 -0.04 0.39 -0.51 4.01 3.85 1sxhA1 GLY 257 HA3 -0.05 0.07 0.34 -0.51 4.01 3.85 1sxhA1 ALA 258 H -0.01 0.59 -0.25 -0.55 8.40 8.19 1sxhA1 ALA 258 HA -0.01 0.07 0.46 -0.75 4.34 4.11 1sxhA1 ALA 258 HB3 -0.01 0.00 -0.02 -0.04 1.41 1.35 1sxhA1 GLN 259 H 0.05 0.46 -0.13 -0.55 8.47 8.30 1sxhA1 GLN 259 HA 0.03 0.27 0.59 -0.75 4.36 4.49 1sxhA1 GLN 259 HB2 0.08 -0.01 0.15 -0.04 2.15 2.34 1sxhA1 GLN 259 HB3 0.04 -0.05 0.08 -0.04 2.02 2.05 1sxhA1 GLN 259 HG2 0.05 0.00 0.03 -0.04 2.40 2.45 1sxhA1 GLN 259 HG3 0.08 0.23 -0.03 -0.04 2.39 2.63 1sxhA1 GLN 259 HE21 0.15 0.09 0.06 -0.04 6.97 7.23 1sxhA1 GLN 259 HE22 0.14 -0.06 0.01 -0.04 7.69 7.75 1sxhA1 ASP 260 H 0.03 0.72 -0.03 -0.55 8.40 8.58 1sxhA1 ASP 260 HA 0.01 0.01 0.44 -0.75 4.63 4.34 1sxhA1 ASP 260 HB2 0.01 0.12 0.08 -0.04 2.71 2.88 1sxhA1 ASP 260 HB3 0.01 -0.07 0.12 -0.04 2.70 2.72 1sxhA1 ARG 261 H 0.01 0.21 -0.87 -0.55 8.46 7.26 1sxhA1 ARG 261 HA 0.00 0.10 0.76 -0.75 4.34 4.46 1sxhA1 ARG 261 HB2 0.00 0.12 0.06 -0.04 1.90 2.04 1sxhA1 ARG 261 HB3 0.00 -0.03 0.13 -0.04 1.80 1.86 1sxhA1 ARG 261 HG2 -0.00 0.10 -0.08 -0.04 1.67 1.65 1sxhA1 ARG 261 HG3 -0.01 -0.01 -0.03 -0.04 1.67 1.58 1sxhA1 ARG 261 HD2 -0.00 -0.01 0.05 -0.04 3.22 3.22 1sxhA1 ARG 261 HD3 -0.00 -0.00 -0.03 -0.04 3.22 3.14 1sxhA1 GLY 262 H 0.01 0.49 -0.30 -0.55 8.43 8.09 1sxhA1 GLY 262 HA2 0.01 0.01 0.34 -0.51 4.01 3.86 1sxhA1 GLY 262 HA3 0.01 0.02 0.53 -0.51 4.01 4.06 1sxhA1 LEU 263 H 0.01 0.37 0.06 -0.55 8.37 8.26 1sxhA1 LEU 263 HA 0.01 0.13 0.79 -0.75 4.35 4.53 1sxhA1 LEU 263 HB2 0.01 0.31 0.04 -0.04 1.64 1.96 1sxhA1 LEU 263 HB3 0.01 -0.11 -0.02 -0.04 1.64 1.48 1sxhA1 LEU 263 HG 0.01 0.06 -0.16 -0.04 1.64 1.51 1sxhA1 LEU 263 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1sxhA1 LEU 263 HD23 0.01 -0.00 0.02 -0.04 0.89 0.88 1sxhA1 ASN 264 H 0.02 0.15 0.16 -0.55 8.53 8.30 1sxhA1 ASN 264 HA 0.02 0.27 1.02 -0.75 4.76 5.31 1sxhA1 ASN 264 HB2 0.02 0.08 -0.04 -0.04 2.88 2.90 1sxhA1 ASN 264 HB3 0.02 -0.05 0.04 -0.04 2.79 2.76 1sxhA1 ASN 264 HD21 0.02 0.04 -0.08 -0.04 7.03 6.97 1sxhA1 ASN 264 HD22 0.02 0.01 -0.03 -0.04 7.74 7.69 1sxhA1 VAL 265 H 0.03 0.27 0.15 -0.55 8.24 8.13 1sxhA1 VAL 265 HA 0.02 0.41 0.82 -0.75 4.13 4.63 1sxhA1 VAL 265 HB 0.03 -0.03 0.16 -0.04 2.12 2.25 1sxhA1 VAL 265 HG13 0.02 0.06 0.08 -0.04 0.97 1.09 1sxhA1 VAL 265 HG23 0.02 0.01 -0.10 -0.04 0.95 0.83 1sxhA1 PRO 266 HA 0.03 0.39 0.23 -0.51 4.44 4.59 1sxhA1 PRO 266 HB2 0.06 -0.08 -0.11 -0.04 2.28 2.12 1sxhA1 PRO 266 HB3 0.05 0.18 -0.40 -0.04 2.02 1.81 1sxhA1 PRO 266 HG2 0.05 -0.02 -0.37 -0.04 2.03 1.64 1sxhA1 PRO 266 HG3 0.05 0.19 -0.42 -0.04 2.03 1.80 1sxhA1 PRO 266 HD2 0.03 -0.06 0.11 -0.04 3.68 3.72 1sxhA1 PRO 266 HD3 0.03 0.26 0.33 -0.04 3.65 4.23 1sxhA1 ASN 267 H 0.03 0.10 -0.32 -0.55 8.53 7.79 1sxhA1 ASN 267 HA 0.04 0.07 0.38 -0.75 4.76 4.49 1sxhA1 ASN 267 HB2 0.02 -0.05 -0.02 -0.04 2.88 2.79 1sxhA1 ASN 267 HB3 0.02 0.01 0.02 -0.04 2.79 2.80 1sxhA1 ASN 267 HD21 0.02 0.01 -0.04 -0.04 7.03 6.98 1sxhA1 ASN 267 HD22 0.02 -0.02 -0.11 -0.04 7.74 7.60 1sxhA1 ASP 268 H 0.03 0.36 -0.32 -0.55 8.40 7.92 1sxhA1 ASP 268 HA 0.04 0.16 0.88 -0.75 4.63 4.95 1sxhA1 ASP 268 HB2 0.02 -0.07 0.28 -0.04 2.71 2.90 1sxhA1 ASP 268 HB3 0.02 0.05 0.08 -0.04 2.70 2.81 1sxhA1 LEU 269 H 0.02 0.16 0.10 -0.55 8.37 8.10 1sxhA1 LEU 269 HA -0.02 0.35 0.79 -0.75 4.35 4.72 1sxhA1 LEU 269 HB2 -0.01 -0.02 -0.01 -0.04 1.64 1.55 1sxhA1 LEU 269 HB3 -0.01 -0.09 -0.01 -0.04 1.64 1.49 1sxhA1 LEU 269 HG -0.05 -0.06 -0.30 -0.04 1.64 1.19 1sxhA1 LEU 269 HD13 -0.07 0.06 -0.43 -0.04 0.93 0.45 1sxhA1 LEU 269 HD23 -0.04 -0.02 -0.15 -0.04 0.89 0.64 1sxhA1 GLU 270 H -0.08 0.58 0.37 -0.55 8.60 8.92 1sxhA1 GLU 270 HA 0.02 0.23 0.97 -0.75 4.29 4.75 1sxhA1 GLU 270 HB2 -0.11 -0.02 0.23 -0.04 2.09 2.16 1sxhA1 GLU 270 HB3 0.04 -0.09 0.10 -0.04 1.99 2.00 1sxhA1 GLU 270 HG2 0.09 -0.05 0.07 -0.04 2.34 2.40 1sxhA1 GLU 270 HG3 0.13 0.29 -0.01 -0.04 2.34 2.71 1sxhA1 ILE 271 H 0.01 0.62 0.30 -0.55 8.25 8.62 1sxhA1 ILE 271 HA -0.00 0.31 1.16 -0.75 4.18 4.89 1sxhA1 ILE 271 HB -0.01 -0.00 0.01 -0.04 1.89 1.85 1sxhA1 ILE 271 HG12 -0.03 -0.01 -0.20 -0.04 1.49 1.20 1sxhA1 ILE 271 HG13 -0.03 -0.02 -0.91 -0.04 1.21 0.21 1sxhA1 ILE 271 HG23 -0.02 -0.03 -0.19 -0.04 0.93 0.66 1sxhA1 ILE 271 HD13 -0.03 -0.01 -0.24 -0.04 0.88 0.57 1sxhA1 ILE 272 H 0.06 0.44 0.38 -0.55 8.25 8.59 1sxhA1 ILE 272 HA 0.01 0.29 0.98 -0.75 4.18 4.71 1sxhA1 ILE 272 HB 0.26 -0.06 0.09 -0.04 1.89 2.14 1sxhA1 ILE 272 HG12 -0.06 -0.03 -0.11 -0.04 1.49 1.25 1sxhA1 ILE 272 HG13 0.04 0.01 -0.51 -0.04 1.21 0.70 1sxhA1 ILE 272 HG23 0.09 0.01 -0.18 -0.04 0.93 0.81 1sxhA1 ILE 272 HD13 0.01 -0.02 -0.14 -0.04 0.88 0.69 1sxhA1 GLY 273 H -0.00 0.55 0.31 -0.55 8.43 8.75 1sxhA1 GLY 273 HA2 -0.01 0.27 0.82 -0.51 4.01 4.57 1sxhA1 GLY 273 HA3 0.00 -0.03 0.24 -0.51 4.01 3.71 1sxhA1 PHE 274 H 0.10 0.07 -0.19 -0.55 8.34 7.76 1sxhA1 PHE 274 HA -0.01 0.04 0.91 -0.75 4.62 4.81 1sxhA1 PHE 274 HB2 -0.08 0.06 -0.23 -0.04 3.15 2.86 1sxhA1 PHE 274 HB3 -0.07 0.09 -0.11 -0.04 3.06 2.93 1sxhA1 PHE 274 HD2 0.06 0.04 -0.09 -0.04 7.28 7.25 1sxhA1 PHE 274 HE2 0.01 0.01 -0.12 -0.04 7.38 7.24 1sxhA1 PHE 274 HZ -0.10 -0.03 -0.05 -0.04 7.32 7.09 1sxhA1 ASP 275 H -0.28 0.48 0.20 -0.55 8.40 8.25 1sxhA1 ASP 275 HA 0.00 0.08 0.36 -0.75 4.63 4.33 1sxhA1 ASP 275 HB2 0.04 0.16 0.69 -0.04 2.71 3.56 1sxhA1 ASP 275 HB3 0.19 -0.03 0.16 -0.04 2.70 2.97 1sxhA1 ASN 276 H -0.05 0.03 -0.34 -0.55 8.53 7.63 1sxhA1 ASN 276 HA -0.02 0.03 0.15 -0.75 4.76 4.17 1sxhA1 ASN 276 HB2 -0.05 -0.04 -0.32 -0.04 2.88 2.43 1sxhA1 ASN 276 HB3 0.01 0.10 0.03 -0.04 2.79 2.89 1sxhA1 ASN 276 HD21 0.00 0.03 -0.02 -0.04 7.03 7.01 1sxhA1 ASN 276 HD22 0.01 0.01 0.05 -0.04 7.74 7.77 1sxhA1 THR 277 H 0.04 -0.05 -0.28 -0.55 8.28 7.43 1sxhA1 THR 277 HA 0.07 0.24 0.47 -0.75 4.39 4.41 1sxhA1 THR 277 HB 0.05 -0.06 0.04 -0.04 4.32 4.31 1sxhA1 THR 277 HG23 0.05 -0.19 -0.06 -0.04 1.22 0.98 1sxhA1 ARG 278 H 0.03 0.19 0.16 -0.55 8.46 8.28 1sxhA1 ARG 278 HA 0.01 0.14 0.36 -0.75 4.34 4.10 1sxhA1 ARG 278 HB2 0.02 -0.07 0.17 -0.04 1.90 1.98 1sxhA1 ARG 278 HB3 0.01 0.05 -0.04 -0.04 1.80 1.78 1sxhA1 ARG 278 HG2 0.01 0.05 0.09 -0.04 1.67 1.78 1sxhA1 ARG 278 HG3 0.01 0.03 0.10 -0.04 1.67 1.77 1sxhA1 ARG 278 HD2 0.00 0.05 0.03 -0.04 3.22 3.26 1sxhA1 ARG 278 HD3 0.00 -0.01 0.06 -0.04 3.22 3.23 1sxhA1 LEU 279 H 0.03 -0.11 -0.61 -0.55 8.37 7.14 1sxhA1 LEU 279 HA 0.01 0.18 0.42 -0.75 4.35 4.20 1sxhA1 LEU 279 HB2 0.03 -0.12 -0.14 -0.04 1.64 1.36 1sxhA1 LEU 279 HB3 0.02 0.09 -0.02 -0.04 1.64 1.68 1sxhA1 LEU 279 HG 0.02 -0.08 -0.04 -0.04 1.64 1.50 1sxhA1 LEU 279 HD13 0.03 -0.03 -0.05 -0.04 0.93 0.84 1sxhA1 LEU 279 HD23 -0.00 0.04 -0.04 -0.04 0.89 0.85 1sxhA1 SER 280 H 0.02 0.66 -0.24 -0.55 8.46 8.35 1sxhA1 SER 280 HA 0.01 -0.02 0.41 -0.75 4.49 4.13 1sxhA1 SER 280 HB2 0.01 0.08 -0.06 -0.04 3.95 3.93 1sxhA1 SER 280 HB3 -0.00 0.19 -0.05 -0.04 3.93 4.02 1sxhA1 THR 281 H 0.01 0.18 -0.26 -0.55 8.28 7.66 1sxhA1 THR 281 HA 0.01 0.18 0.75 -0.75 4.39 4.58 1sxhA1 THR 281 HB 0.01 0.01 0.09 -0.04 4.32 4.40 1sxhA1 THR 281 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.06 1sxhA1 VAL 283 HA 0.10 -0.10 0.19 -0.75 4.13 3.56 1sxhA1 VAL 283 HB 0.03 0.21 -0.32 -0.04 2.12 1.99 1sxhA1 VAL 283 HG13 0.02 -0.05 0.02 -0.04 0.97 0.92 1sxhA1 VAL 283 HG23 0.01 0.00 0.06 -0.04 0.95 0.98 1sxhA1 ARG 284 H 0.15 0.17 -0.01 -0.55 8.46 8.21 1sxhA1 ARG 284 HA 0.05 0.06 0.72 -0.75 4.34 4.41 1sxhA1 ARG 284 HB2 0.05 -0.02 -0.15 -0.04 1.90 1.74 1sxhA1 ARG 284 HB3 0.06 -0.02 0.10 -0.04 1.80 1.90 1sxhA1 ARG 284 HG2 0.03 -0.03 -0.02 -0.04 1.67 1.61 1sxhA1 ARG 284 HG3 0.03 -0.01 0.05 -0.04 1.67 1.71 1sxhA1 ARG 284 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.14 1sxhA1 ARG 284 HD3 0.02 -0.04 0.01 -0.04 3.22 3.18 1sxhA1 PRO 285 HA 0.04 -0.01 0.34 -0.51 4.44 4.30 1sxhA1 PRO 285 HB2 0.03 -0.01 -0.39 -0.04 2.28 1.87 1sxhA1 PRO 285 HB3 0.03 0.08 0.02 -0.04 2.02 2.11 1sxhA1 PRO 285 HG2 0.03 -0.06 -0.05 -0.04 2.03 1.91 1sxhA1 PRO 285 HG3 0.03 0.17 -0.02 -0.04 2.03 2.17 1sxhA1 PRO 285 HD2 0.06 0.10 0.56 -0.04 3.68 4.36 1sxhA1 PRO 285 HD3 0.04 0.10 0.11 -0.04 3.65 3.86 1sxhA1 GLN 286 H 0.03 0.04 0.10 -0.55 8.47 8.09 1sxhA1 GLN 286 HA 0.02 0.35 0.34 -0.75 4.36 4.33 1sxhA1 GLN 286 HB2 0.02 -0.25 0.11 -0.04 2.15 1.99 1sxhA1 GLN 286 HB3 0.02 0.06 0.00 -0.04 2.02 2.06 1sxhA1 GLN 286 HG2 0.02 0.28 0.01 -0.04 2.40 2.66 1sxhA1 GLN 286 HG3 0.02 -0.09 0.11 -0.04 2.39 2.39 1sxhA1 GLN 286 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.94 1sxhA1 GLN 286 HE22 0.02 -0.08 0.01 -0.04 7.69 7.60 1sxhA1 LEU 287 H 0.01 0.85 0.31 -0.55 8.37 8.99 1sxhA1 LEU 287 HA -0.00 0.06 0.62 -0.75 4.35 4.28 1sxhA1 LEU 287 HB2 -0.01 0.09 0.04 -0.04 1.64 1.72 1sxhA1 LEU 287 HB3 -0.00 -0.03 0.23 -0.04 1.64 1.79 1sxhA1 LEU 287 HG -0.02 -0.03 -0.41 -0.04 1.64 1.14 1sxhA1 LEU 287 HD13 -0.01 0.01 -0.13 -0.04 0.93 0.76 1sxhA1 LEU 287 HD23 -0.00 -0.05 -0.07 -0.04 0.89 0.72 1sxhA1 THR 288 H -0.01 0.18 0.25 -0.55 8.28 8.15 1sxhA1 THR 288 HA -0.08 0.35 0.70 -0.75 4.39 4.61 1sxhA1 THR 288 HB -0.21 0.03 0.22 -0.04 4.32 4.32 1sxhA1 THR 288 HG23 0.05 -0.06 0.01 -0.04 1.22 1.18 1sxhA1 SER 289 H -0.15 0.49 0.31 -0.55 8.46 8.56 1sxhA1 SER 289 HA -0.09 0.29 0.72 -0.75 4.49 4.65 1sxhA1 SER 289 HB2 -0.04 0.11 -0.47 -0.04 3.95 3.50 1sxhA1 SER 289 HB3 -0.07 0.03 -0.13 -0.04 3.93 3.73 1sxhA1 VAL 290 H -0.28 0.34 0.22 -0.55 8.24 7.97 1sxhA1 VAL 290 HA -0.25 0.17 0.83 -0.75 4.13 4.12 1sxhA1 VAL 290 HB -1.51 -0.20 0.24 -0.04 2.12 0.61 1sxhA1 VAL 290 HG13 -0.56 0.02 -0.12 -0.04 0.97 0.27 1sxhA1 VAL 290 HG23 -0.22 0.05 -0.02 -0.04 0.95 0.72 1sxhA1 VAL 291 H -0.12 0.57 0.33 -0.55 8.24 8.47 1sxhA1 VAL 291 HA -0.06 0.03 0.44 -0.75 4.13 3.79 1sxhA1 VAL 291 HB -0.02 -0.01 -0.07 -0.04 2.12 1.98 1sxhA1 VAL 291 HG13 0.01 0.02 -0.27 -0.04 0.97 0.68 1sxhA1 VAL 291 HG23 -0.04 0.00 -0.11 -0.04 0.95 0.76 1sxhA1 GLN 292 H 0.03 0.30 0.06 -0.55 8.47 8.31 1sxhA1 GLN 292 HA 0.03 0.17 0.67 -0.75 4.36 4.47 1sxhA1 GLN 292 HB2 0.07 -0.08 -0.03 -0.04 2.15 2.06 1sxhA1 GLN 292 HB3 0.28 0.03 0.10 -0.04 2.02 2.40 1sxhA1 GLN 292 HG2 0.22 0.03 -0.08 -0.04 2.40 2.53 1sxhA1 GLN 292 HG3 0.03 0.04 -0.00 -0.04 2.39 2.41 1sxhA1 GLN 292 HE21 -0.09 -0.04 -0.03 -0.04 6.97 6.78 1sxhA1 GLN 292 HE22 0.02 -0.03 -0.03 -0.04 7.69 7.61 1sxhA1 PRO 293 HA 0.05 0.15 0.26 -0.51 4.44 4.40 1sxhA1 PRO 293 HB2 0.05 -0.09 0.09 -0.04 2.28 2.28 1sxhA1 PRO 293 HB3 0.04 0.12 0.04 -0.04 2.02 2.18 1sxhA1 PRO 293 HG2 0.05 -0.07 -0.01 -0.04 2.03 1.95 1sxhA1 PRO 293 HG3 0.04 0.13 -0.03 -0.04 2.03 2.13 1sxhA1 PRO 293 HD2 0.04 -0.00 0.12 -0.04 3.68 3.80 1sxhA1 PRO 293 HD3 0.04 0.35 0.12 -0.04 3.65 4.12 1sxhA1 TYR 295 HA -0.01 -0.00 0.34 -0.75 4.56 4.13 1sxhA1 TYR 295 HB2 -0.01 0.02 0.09 -0.04 3.06 3.12 1sxhA1 TYR 295 HB3 -0.00 -0.05 -0.02 -0.04 2.98 2.86 1sxhA1 TYR 295 HD2 -0.00 -0.02 -0.10 -0.04 7.15 6.98 1sxhA1 TYR 295 HE2 -0.01 0.05 -0.06 -0.04 6.85 6.79 1sxhA1 ASP 296 H 0.09 0.17 -0.97 -0.55 8.40 7.15 1sxhA1 ASP 296 HA -0.14 0.03 0.44 -0.75 4.63 4.21 1sxhA1 ASP 296 HB2 0.05 0.06 0.10 -0.04 2.71 2.87 1sxhA1 ASP 296 HB3 0.02 -0.01 -0.04 -0.04 2.70 2.62 1sxhA1 ILE 297 H -0.01 0.69 0.10 -0.55 8.25 8.47 1sxhA1 ILE 297 HA 0.01 0.05 0.40 -0.75 4.18 3.88 1sxhA1 ILE 297 HB 0.00 -0.01 -0.07 -0.04 1.89 1.77 1sxhA1 ILE 297 HG12 0.06 0.01 -0.11 -0.04 1.49 1.40 1sxhA1 ILE 297 HG13 0.05 0.09 -0.03 -0.04 1.21 1.27 1sxhA1 ILE 297 HG23 0.05 0.02 -0.22 -0.04 0.93 0.74 1sxhA1 ILE 297 HD13 0.14 -0.02 -0.11 -0.04 0.88 0.84 1sxhA1 GLY 298 H -0.10 0.12 -0.35 -0.55 8.43 7.55 1sxhA1 GLY 298 HA2 -0.04 0.04 0.32 -0.51 4.01 3.82 1sxhA1 GLY 298 HA3 -0.10 0.03 0.18 -0.51 4.01 3.61 1sxhA1 ALA 299 H -0.35 0.51 -0.05 -0.55 8.40 7.97 1sxhA1 ALA 299 HA -0.12 0.12 0.50 -0.75 4.34 4.09 1sxhA1 ALA 299 HB3 -0.54 -0.02 0.06 -0.04 1.41 0.87 1sxhA1 VAL 300 H -0.10 0.48 -0.00 -0.55 8.24 8.08 1sxhA1 VAL 300 HA -0.00 0.02 0.35 -0.75 4.13 3.75 1sxhA1 VAL 300 HB -0.00 0.09 0.05 -0.04 2.12 2.21 1sxhA1 VAL 300 HG13 0.02 -0.03 -0.08 -0.04 0.97 0.83 1sxhA1 VAL 300 HG23 -0.01 -0.02 0.06 -0.04 0.95 0.95 1sxhA1 ALA 301 H -0.02 0.21 -0.75 -0.55 8.40 7.30 1sxhA1 ALA 301 HA 0.04 0.01 0.32 -0.75 4.34 3.96 1sxhA1 ALA 301 HB3 0.02 0.04 0.05 -0.04 1.41 1.48 1sxhA1 ARG 303 HA 0.10 -0.04 0.27 -0.75 4.34 3.92 1sxhA1 ARG 303 HB2 0.10 -0.05 0.01 -0.04 1.90 1.92 1sxhA1 ARG 303 HB3 0.16 0.02 0.07 -0.04 1.80 2.01 1sxhA1 ARG 303 HG2 0.03 0.11 0.05 -0.04 1.67 1.82 1sxhA1 ARG 303 HG3 0.02 0.00 -0.19 -0.04 1.67 1.46 1sxhA1 ARG 303 HD2 0.02 -0.07 -0.05 -0.04 3.22 3.08 1sxhA1 ARG 303 HD3 0.03 -0.03 -0.06 -0.04 3.22 3.12 1sxhA1 LEU 304 H 0.01 0.40 -1.35 -0.55 8.37 6.88 1sxhA1 LEU 304 HA -0.09 -0.03 0.38 -0.75 4.35 3.86 1sxhA1 LEU 304 HB2 0.01 0.22 0.14 -0.04 1.64 1.97 1sxhA1 LEU 304 HB3 0.04 0.18 0.15 -0.04 1.64 1.97 1sxhA1 LEU 304 HG 0.17 -0.03 -0.16 -0.04 1.64 1.58 1sxhA1 LEU 304 HD13 -0.13 -0.03 0.06 -0.04 0.93 0.79 1sxhA1 LEU 304 HD23 0.09 -0.02 -0.05 -0.04 0.89 0.87 1sxhA1 LEU 305 H 0.02 0.66 0.30 -0.55 8.37 8.81 1sxhA1 LEU 305 HA 0.16 -0.02 0.33 -0.75 4.35 4.07 1sxhA1 LEU 305 HB2 0.04 0.06 0.00 -0.04 1.64 1.71 1sxhA1 LEU 305 HB3 -0.01 0.02 -0.19 -0.04 1.64 1.43 1sxhA1 LEU 305 HG -0.00 0.06 -0.17 -0.04 1.64 1.50 1sxhA1 LEU 305 HD13 0.06 -0.01 -0.14 -0.04 0.93 0.80 1sxhA1 LEU 305 HD23 -0.02 -0.04 -0.30 -0.04 0.89 0.49 1sxhA1 THR 306 H -0.03 0.11 -0.57 -0.55 8.28 7.24 1sxhA1 THR 306 HA -0.02 0.07 0.37 -0.75 4.39 4.06 1sxhA1 THR 306 HB 0.02 0.17 0.08 -0.04 4.32 4.55 1sxhA1 THR 306 HG23 0.11 -0.01 -0.05 -0.04 1.22 1.22 1sxhA1 LYS 307 H -0.09 0.34 -0.34 -0.55 8.42 7.79 1sxhA1 LYS 307 HA -0.06 0.00 0.37 -0.75 4.32 3.88 1sxhA1 LYS 307 HB2 -0.35 0.16 0.15 -0.04 1.87 1.78 1sxhA1 LYS 307 HB3 -0.23 -0.11 -0.27 -0.04 1.79 1.13 1sxhA1 LYS 307 HG2 -0.07 -0.02 -0.06 -0.04 1.46 1.27 1sxhA1 LYS 307 HG3 -0.06 0.17 0.00 -0.04 1.46 1.52 1sxhA1 LYS 307 HD2 -0.15 0.00 -0.02 -0.04 1.69 1.48 1sxhA1 LYS 307 HD3 -0.15 -0.07 -0.10 -0.04 1.68 1.33 1sxhA1 LYS 307 HE2 -0.03 0.03 -0.12 -0.04 2.99 2.83 1sxhA1 LYS 307 HE3 -0.05 -0.08 -0.08 -0.04 2.99 2.74 1sxhA1 TYR 308 H -0.24 0.35 -0.09 -0.55 8.29 7.76 1sxhA1 TYR 308 HA -0.01 -0.07 0.17 -0.75 4.56 3.90 1sxhA1 TYR 308 HB2 -0.02 0.10 0.14 -0.04 3.06 3.24 1sxhA1 TYR 308 HB3 -0.01 -0.02 0.16 -0.04 2.98 3.06 1sxhA1 TYR 308 HD2 -0.00 0.00 -0.02 -0.04 7.15 7.09 1sxhA1 TYR 308 HE2 0.00 -0.04 0.02 -0.04 6.85 6.79 1sxhA1 ASN 310 HA 0.01 -0.09 0.31 -0.75 4.76 4.24 1sxhA1 ASN 310 HB2 0.01 -0.01 0.15 -0.04 2.88 2.98 1sxhA1 ASN 310 HB3 0.02 -0.13 0.17 -0.04 2.79 2.82 1sxhA1 ASN 310 HD21 0.08 -0.04 0.03 -0.04 7.03 7.07 1sxhA1 ASN 310 HD22 0.05 -0.09 0.03 -0.04 7.74 7.69 1sxhA1 LYS 311 H 0.03 0.36 -1.56 -0.55 8.42 6.70 1sxhA1 LYS 311 HA 0.05 -0.02 0.22 -0.75 4.32 3.82 1sxhA1 LYS 311 HB2 0.02 0.15 0.08 -0.04 1.87 2.08 1sxhA1 LYS 311 HB3 0.03 -0.13 0.20 -0.04 1.79 1.84 1sxhA1 LYS 311 HG2 0.03 0.07 0.05 -0.04 1.46 1.57 1sxhA1 LYS 311 HG3 0.02 0.03 -0.24 -0.04 1.46 1.23 1sxhA1 LYS 311 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 1sxhA1 LYS 311 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1sxhA1 LYS 311 HE2 0.02 0.05 0.04 -0.04 2.99 3.06 1sxhA1 LYS 311 HE3 0.01 -0.06 0.02 -0.04 2.99 2.92 1sxhA1 GLU 312 H -0.01 0.38 -0.51 -0.55 8.60 7.91 1sxhA1 GLU 312 HA -0.00 0.07 0.47 -0.75 4.29 4.07 1sxhA1 GLU 312 HB2 -0.02 -0.07 0.17 -0.04 2.09 2.13 1sxhA1 GLU 312 HB3 -0.00 0.01 0.04 -0.04 1.99 2.00 1sxhA1 GLU 312 HG2 -0.01 0.19 0.02 -0.04 2.34 2.49 1sxhA1 GLU 312 HG3 -0.06 -0.11 -0.03 -0.04 2.34 2.10 1sxhA1 THR 313 H 0.00 0.41 -0.73 -0.55 8.28 7.41 1sxhA1 THR 313 HA -0.11 -0.05 0.17 -0.75 4.39 3.64 1sxhA1 THR 313 HB 0.08 0.02 0.02 -0.04 4.32 4.41 1sxhA1 THR 313 HG23 0.02 0.07 0.03 -0.04 1.22 1.30 1sxhA1 VAL 314 H -0.10 0.14 0.12 -0.55 8.24 7.85 1sxhA1 VAL 314 HA -0.02 0.23 1.01 -0.75 4.13 4.60 1sxhA1 VAL 314 HB -0.10 0.01 -0.00 -0.04 2.12 1.99 1sxhA1 VAL 314 HG13 -0.02 -0.04 -0.17 -0.04 0.97 0.70 1sxhA1 VAL 314 HG23 -0.06 0.05 -0.14 -0.04 0.95 0.77 1sxhA1 ASP 315 H 0.00 0.19 0.08 -0.55 8.40 8.12 1sxhA1 ASP 315 HA 0.03 0.11 0.47 -0.75 4.63 4.48 1sxhA1 ASP 315 HB2 0.01 0.01 0.21 -0.04 2.71 2.90 1sxhA1 ASP 315 HB3 0.02 -0.01 0.17 -0.04 2.70 2.84 1sxhA1 SER 316 H 0.03 0.49 -0.26 -0.55 8.46 8.18 1sxhA1 SER 316 HA 0.03 -0.01 0.43 -0.75 4.49 4.19 1sxhA1 SER 316 HB2 0.02 -0.02 0.02 -0.04 3.95 3.93 1sxhA1 SER 316 HB3 0.02 0.11 0.11 -0.04 3.93 4.13 1sxhA1 SER 317 H 0.06 0.16 0.11 -0.55 8.46 8.24 1sxhA1 SER 317 HA 0.14 0.22 0.75 -0.75 4.49 4.84 1sxhA1 SER 317 HB2 0.15 0.02 0.09 -0.04 3.95 4.17 1sxhA1 SER 317 HB3 0.08 0.04 0.02 -0.04 3.93 4.03 1sxhA1 ILE 318 H 0.05 0.04 -0.19 -0.55 8.25 7.61 1sxhA1 ILE 318 HA 0.06 0.26 1.08 -0.75 4.18 4.83 1sxhA1 ILE 318 HB 0.04 -0.04 0.15 -0.04 1.89 2.00 1sxhA1 ILE 318 HG12 0.04 0.01 -0.06 -0.04 1.49 1.43 1sxhA1 ILE 318 HG13 0.04 0.13 -0.37 -0.04 1.21 0.97 1sxhA1 ILE 318 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.84 1sxhA1 ILE 318 HD13 0.04 -0.06 -0.12 -0.04 0.88 0.70 1sxhA1 VAL 319 H 0.06 0.58 0.10 -0.55 8.24 8.43 1sxhA1 VAL 319 HA 0.04 0.02 0.49 -0.75 4.13 3.93 1sxhA1 VAL 319 HB 0.05 -0.06 0.16 -0.04 2.12 2.23 1sxhA1 VAL 319 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 1sxhA1 VAL 319 HG23 0.04 0.03 -0.07 -0.04 0.95 0.91 1sxhA1 GLN 320 H 0.04 0.21 0.16 -0.55 8.47 8.33 1sxhA1 GLN 320 HA 0.06 0.22 0.96 -0.75 4.36 4.84 1sxhA1 GLN 320 HB2 0.05 0.05 -0.09 -0.04 2.15 2.13 1sxhA1 GLN 320 HB3 0.04 -0.01 0.11 -0.04 2.02 2.13 1sxhA1 GLN 320 HG2 0.06 -0.01 -0.18 -0.04 2.40 2.23 1sxhA1 GLN 320 HG3 0.06 -0.01 -0.24 -0.04 2.39 2.17 1sxhA1 GLN 320 HE21 0.07 -0.04 -0.11 -0.04 6.97 6.85 1sxhA1 GLN 320 HE22 0.08 0.07 -0.24 -0.04 7.69 7.56 1sxhA1 LEU 321 H 0.05 0.69 0.32 -0.55 8.37 8.88 1sxhA1 LEU 321 HA 0.03 0.15 0.69 -0.75 4.35 4.46 1sxhA1 LEU 321 HB2 0.04 -0.07 0.02 -0.04 1.64 1.59 1sxhA1 LEU 321 HB3 0.03 0.04 0.05 -0.04 1.64 1.72 1sxhA1 LEU 321 HG 0.04 0.04 -0.07 -0.04 1.64 1.61 1sxhA1 LEU 321 HD13 0.03 0.00 -0.24 -0.04 0.93 0.68 1sxhA1 LEU 321 HD23 0.03 0.01 -0.17 -0.04 0.89 0.72 1sxhA1 PRO 322 HA 0.02 -0.02 0.54 -0.51 4.44 4.47 1sxhA1 PRO 322 HB2 -0.06 0.12 0.07 -0.04 2.28 2.37 1sxhA1 PRO 322 HB3 -0.03 0.01 0.13 -0.04 2.02 2.10 1sxhA1 PRO 322 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 1sxhA1 PRO 322 HG3 -0.00 0.05 0.08 -0.04 2.03 2.11 1sxhA1 PRO 322 HD2 0.02 0.07 0.25 -0.04 3.68 3.97 1sxhA1 PRO 322 HD3 0.01 0.19 0.22 -0.04 3.65 4.03 1sxhA1 HIS 323 H -0.27 0.07 0.18 -0.55 8.41 7.84 1sxhA1 HIS 323 HA -0.03 0.28 0.92 -0.75 4.63 5.04 1sxhA1 HIS 323 HB2 -0.09 0.08 0.23 -0.04 3.26 3.43 1sxhA1 HIS 323 HB3 -0.06 -0.05 0.01 -0.04 3.20 3.06 1sxhA1 HIS 323 HD2 -0.04 -0.00 -0.14 -0.04 6.97 6.74 1sxhA1 HIS 323 HE1 0.03 -0.04 -0.09 -0.04 7.75 7.60 1sxhA1 ARG 324 H 0.10 0.45 0.30 -0.55 8.46 8.75 1sxhA1 ARG 324 HA -0.02 0.07 0.43 -0.75 4.34 4.07 1sxhA1 ARG 324 HB2 0.01 0.04 -0.00 -0.04 1.90 1.90 1sxhA1 ARG 324 HB3 -0.03 0.13 0.11 -0.04 1.80 1.98 1sxhA1 ARG 324 HG2 -0.01 0.01 -0.59 -0.04 1.67 1.04 1sxhA1 ARG 324 HG3 -0.01 -0.10 -0.23 -0.04 1.67 1.29 1sxhA1 ARG 324 HD2 -0.00 0.04 -0.12 -0.04 3.22 3.10 1sxhA1 ARG 324 HD3 0.00 0.00 -0.17 -0.04 3.22 3.01 1sxhA1 ILE 325 H 0.04 0.27 0.16 -0.55 8.25 8.18 1sxhA1 ILE 325 HA -0.16 0.13 1.12 -0.75 4.18 4.52 1sxhA1 ILE 325 HB -0.15 0.03 0.01 -0.04 1.89 1.74 1sxhA1 ILE 325 HG12 -0.13 0.00 -0.16 -0.04 1.49 1.16 1sxhA1 ILE 325 HG13 0.03 -0.12 -0.28 -0.04 1.21 0.81 1sxhA1 ILE 325 HG23 -0.69 0.01 -0.35 -0.04 0.93 -0.14 1sxhA1 ILE 325 HD13 -0.02 0.01 -0.20 -0.04 0.88 0.63 1sxhA1 GLU 326 H -0.18 0.76 0.29 -0.55 8.60 8.92 1sxhA1 GLU 326 HA 0.02 0.15 0.77 -0.75 4.29 4.47 1sxhA1 GLU 326 HB2 -0.04 -0.04 0.02 -0.04 2.09 1.99 1sxhA1 GLU 326 HB3 -0.07 -0.10 0.22 -0.04 1.99 2.00 1sxhA1 GLU 326 HG2 -0.00 -0.01 -0.06 -0.04 2.34 2.22 1sxhA1 GLU 326 HG3 0.00 0.04 -0.20 -0.04 2.34 2.15 1sxhA1 PHE 327 H 0.28 0.24 0.08 -0.55 8.34 8.39 1sxhA1 PHE 327 HA 0.01 -0.03 0.62 -0.75 4.62 4.46 1sxhA1 PHE 327 HB2 0.00 0.01 0.13 -0.04 3.15 3.25 1sxhA1 PHE 327 HB3 0.01 0.12 -0.04 -0.04 3.06 3.11 1sxhA1 PHE 327 HD2 0.01 0.04 -0.05 -0.04 7.28 7.24 1sxhA1 PHE 327 HE2 0.00 0.01 -0.07 -0.04 7.38 7.28 1sxhA1 PHE 327 HZ -0.00 0.01 -0.09 -0.04 7.32 7.20 1sxhA1 ARG 328 H 0.05 -0.01 0.06 -0.55 8.46 8.00 1sxhA1 ARG 328 HA 0.06 0.24 0.80 -0.75 4.34 4.69 1sxhA1 ARG 328 HB2 0.02 0.03 -0.31 -0.04 1.90 1.60 1sxhA1 ARG 328 HB3 0.03 -0.01 -0.01 -0.04 1.80 1.77 1sxhA1 ARG 328 HG2 -0.00 0.00 -0.40 -0.04 1.67 1.23 1sxhA1 ARG 328 HG3 0.01 0.15 -0.51 -0.04 1.67 1.27 1sxhA1 ARG 328 HD2 0.02 0.01 -0.14 -0.04 3.22 3.07 1sxhA1 ARG 328 HD3 0.02 0.00 -0.37 -0.04 3.22 2.84 1sxhA1 GLN 329 H 0.04 0.24 0.09 -0.55 8.47 8.29 1sxhA1 GLN 329 HA 0.05 0.31 0.82 -0.75 4.36 4.78 1sxhA1 GLN 329 HB2 0.03 -0.10 0.10 -0.04 2.15 2.15 1sxhA1 GLN 329 HB3 0.03 0.06 0.10 -0.04 2.02 2.18 1sxhA1 GLN 329 HG2 0.03 -0.06 0.07 -0.04 2.40 2.39 1sxhA1 GLN 329 HG3 0.03 0.06 0.03 -0.04 2.39 2.47 1sxhA1 GLN 329 HE21 0.04 0.03 -0.21 -0.04 6.97 6.78 1sxhA1 GLN 329 HE22 0.04 0.11 -0.19 -0.04 7.69 7.61 1sxhA1 SER 330 H 0.03 0.10 0.08 -0.55 8.46 8.13 1sxhA1 SER 330 HA 0.03 0.11 0.40 -0.75 4.49 4.28 1sxhA1 SER 330 HB2 0.01 -0.06 0.22 -0.04 3.95 4.08 1sxhA1 SER 330 HB3 0.01 0.10 0.05 -0.04 3.93 4.06 1sxhA1 THR 331 H 0.07 0.15 -0.56 -0.55 8.28 7.40 1sxhA1 THR 331 HA 0.08 0.18 0.74 -0.75 4.39 4.63 1sxhA1 THR 331 HB 0.15 -0.01 0.00 -0.04 4.32 4.42 1sxhA1 THR 331 HG23 0.08 0.01 -0.23 -0.04 1.22 1.04 1sxhA1 LYS 332 H 0.09 0.18 -0.01 -0.55 8.42 8.13 1sxhA1 LYS 332 HA 0.04 0.16 0.35 -0.75 4.32 4.12 1sxhA1 LYS 332 HB2 0.04 0.03 0.07 -0.04 1.87 1.97 1sxhA1 LYS 332 HB3 0.02 0.00 0.04 -0.04 1.79 1.82 1sxhA1 LYS 332 HG2 0.04 -0.02 -0.16 -0.04 1.46 1.28 1sxhA1 LYS 332 HG3 0.08 0.02 -0.06 -0.04 1.46 1.46 1sxhA1 LYS 332 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 1sxhA1 LYS 332 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.58 1sxhA1 LYS 332 HE2 0.04 -0.08 -0.08 -0.04 2.99 2.84 1sxhA1 LYS 332 HE3 0.08 0.12 -0.03 -0.04 2.99 3.12