============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TYR 4 0.840 8.020 75.039 4.823 -99.200 -91.000 HIS 11 0.900 13.442 56.837 24.683 -99.200 -91.000 TRP 16 1.040 16.404 47.035 30.298 -99.200 -91.000 TRP6 16 1.020 17.567 45.709 28.728 -99.200 -91.000 PHE 22 1.000 26.864 48.468 26.573 -99.200 -91.000 TRP 25 1.040 17.493 48.576 16.204 -99.200 -91.000 TRP6 25 1.020 16.499 47.693 14.263 -99.200 -91.000 TYR 44 0.840 6.512 74.454 28.300 -99.200 -91.000 PHE 50 1.000 5.118 74.661 18.988 -99.200 -91.000 PHE 52 1.000 3.050 68.291 17.049 -99.200 -91.000 TYR 56 0.840 6.423 61.066 9.114 -99.200 -91.000 TRP 68 1.040 -1.534 56.740 23.568 -99.200 -91.000 TRP6 68 1.020 -3.408 56.731 22.116 -99.200 -91.000 HIS 78 0.900 -7.252 65.031 15.172 -99.200 -91.000 TRP 85 1.040 13.381 49.653 8.721 -99.200 -91.000 TRP6 85 1.020 15.727 49.887 8.463 -99.200 -91.000 HIS 91 0.900 21.232 45.842 16.284 -99.200 -91.000 TYR 92 0.840 23.007 50.598 22.398 -99.200 -91.000 TYR 107 0.840 34.808 42.514 24.508 -99.200 -91.000 TRP 115 1.040 33.422 48.346 20.215 -99.200 -91.000 TRP6 115 1.020 33.801 46.533 21.681 -99.200 -91.000 TYR 119 0.840 29.613 59.921 12.428 -99.200 -91.000 TRP 133 1.040 19.063 39.000 11.995 -99.200 -91.000 TRP6 133 1.020 17.741 37.650 10.555 -99.200 -91.000 HIS 136 0.900 15.902 34.543 14.319 -99.200 -91.000 TYR 140 0.840 12.243 45.177 13.706 -99.200 -91.000 PHE 150 1.000 23.545 40.536 9.926 -99.200 -91.000 PHE 164 1.000 10.189 57.316 7.426 -99.200 -91.000 TRP 165 1.040 15.342 65.208 5.956 -99.200 -91.000 TRP6 165 1.020 14.047 66.726 7.225 -99.200 -91.000 PHE 166 1.000 17.617 64.078 1.834 -99.200 -91.000 HIS 168 0.900 8.060 57.942 3.117 -99.200 -91.000 HIS 184 0.900 14.120 55.159 19.900 -99.200 -91.000 HIS 194 0.900 20.259 66.780 5.519 -99.200 -91.000 TYR 216 0.840 16.494 71.944 14.435 -99.200 -91.000 HIS 227 0.900 19.138 74.549 17.537 -99.200 -91.000 TYR 228 0.840 11.715 77.818 19.544 -99.200 -91.000 TYR 229 0.840 16.714 71.313 23.602 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xq9A1 MET 9 HA -0.02 -0.04 0.18 -0.75 4.52 3.90 1xq9A1 MET 9 HB2 -0.02 -0.00 0.01 -0.04 2.15 2.10 1xq9A1 MET 9 HB3 -0.01 -0.03 0.06 -0.04 2.03 2.01 1xq9A1 MET 9 HG2 -0.01 -0.03 0.05 -0.04 2.63 2.59 1xq9A1 MET 9 HG3 -0.03 0.03 -0.08 -0.04 2.56 2.44 1xq9A1 MET 9 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06 1xq9A1 THR 10 H -0.05 0.22 0.14 -0.55 8.28 8.03 1xq9A1 THR 10 HA -0.09 0.18 0.95 -0.75 4.39 4.68 1xq9A1 THR 10 HB -0.22 0.06 -0.04 -0.04 4.32 4.07 1xq9A1 THR 10 HG23 -0.06 -0.00 -0.17 -0.04 1.22 0.95 1xq9A1 THR 11 H -0.16 0.26 0.18 -0.55 8.28 8.02 1xq9A1 THR 11 HA -0.09 0.22 0.71 -0.75 4.39 4.47 1xq9A1 THR 11 HB -0.02 -0.01 0.02 -0.04 4.32 4.27 1xq9A1 THR 11 HG23 0.06 0.01 -0.16 -0.04 1.22 1.10 1xq9A1 TYR 12 H 0.10 0.85 0.40 -0.55 8.29 9.09 1xq9A1 TYR 12 HA 0.08 0.19 0.94 -0.75 4.56 5.01 1xq9A1 TYR 12 HB2 0.10 -0.06 0.04 -0.04 3.06 3.10 1xq9A1 TYR 12 HB3 0.10 0.01 0.00 -0.04 2.98 3.05 1xq9A1 TYR 12 HD2 0.06 0.04 -0.13 -0.04 7.15 7.08 1xq9A1 TYR 12 HE2 0.03 -0.03 -0.06 -0.04 6.85 6.75 1xq9A1 THR 13 H 0.25 0.24 0.15 -0.55 8.28 8.37 1xq9A1 THR 13 HA 0.22 0.30 1.11 -0.75 4.39 5.27 1xq9A1 THR 13 HB 0.21 -0.01 0.13 -0.04 4.32 4.62 1xq9A1 THR 13 HG23 0.38 -0.00 -0.16 -0.04 1.22 1.39 1xq9A1 LEU 14 H 0.22 0.65 0.32 -0.55 8.37 9.01 1xq9A1 LEU 14 HA 0.20 0.24 0.98 -0.75 4.35 5.01 1xq9A1 LEU 14 HB2 0.20 0.02 -0.01 -0.04 1.64 1.81 1xq9A1 LEU 14 HB3 0.19 -0.01 0.12 -0.04 1.64 1.89 1xq9A1 LEU 14 HG 0.10 -0.05 -0.27 -0.04 1.64 1.38 1xq9A1 LEU 14 HD13 0.18 0.03 -0.05 -0.04 0.93 1.05 1xq9A1 LEU 14 HD23 0.07 -0.01 -0.10 -0.04 0.89 0.81 1xq9A1 VAL 15 H 0.13 0.57 0.32 -0.55 8.24 8.72 1xq9A1 VAL 15 HA 0.03 0.28 1.09 -0.75 4.13 4.78 1xq9A1 VAL 15 HB 0.02 -0.03 0.19 -0.04 2.12 2.27 1xq9A1 VAL 15 HG13 -0.04 -0.03 -0.29 -0.04 0.97 0.57 1xq9A1 VAL 15 HG23 0.12 0.02 -0.18 -0.04 0.95 0.87 1xq9A1 LEU 16 H 0.04 0.67 0.28 -0.55 8.37 8.82 1xq9A1 LEU 16 HA -0.02 0.18 0.99 -0.75 4.35 4.75 1xq9A1 LEU 16 HB2 0.03 -0.01 0.09 -0.04 1.64 1.71 1xq9A1 LEU 16 HB3 -0.01 -0.05 0.07 -0.04 1.64 1.61 1xq9A1 LEU 16 HG 0.04 0.03 -0.02 -0.04 1.64 1.65 1xq9A1 LEU 16 HD13 -0.11 0.01 -0.06 -0.04 0.93 0.72 1xq9A1 LEU 16 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 1xq9A1 LEU 17 H -0.04 0.67 0.29 -0.55 8.37 8.75 1xq9A1 LEU 17 HA -0.01 0.15 0.72 -0.75 4.35 4.46 1xq9A1 LEU 17 HB2 -0.06 0.01 -0.26 -0.04 1.64 1.29 1xq9A1 LEU 17 HB3 -0.05 -0.08 0.03 -0.04 1.64 1.49 1xq9A1 LEU 17 HG -0.03 0.01 -0.17 -0.04 1.64 1.41 1xq9A1 LEU 17 HD13 -0.02 -0.02 -0.14 -0.04 0.93 0.71 1xq9A1 LEU 17 HD23 -0.02 0.13 -0.27 -0.04 0.89 0.69 1xq9A1 ARG 18 H -0.02 0.24 0.03 -0.55 8.46 8.16 1xq9A1 ARG 18 HA -0.08 0.10 0.51 -0.75 4.34 4.11 1xq9A1 ARG 18 HB2 -0.04 0.04 -0.04 -0.04 1.90 1.83 1xq9A1 ARG 18 HB3 -0.08 0.04 0.05 -0.04 1.80 1.77 1xq9A1 ARG 18 HG2 -0.31 0.08 0.13 -0.04 1.67 1.53 1xq9A1 ARG 18 HG3 -0.12 -0.20 0.01 -0.04 1.67 1.32 1xq9A1 ARG 18 HD2 -0.05 -0.02 -0.02 -0.04 3.22 3.09 1xq9A1 ARG 18 HD3 -0.09 0.17 -0.41 -0.04 3.22 2.86 1xq9A1 HIS 19 H -0.27 0.10 0.23 -0.55 8.41 7.92 1xq9A1 HIS 19 HA -0.05 0.15 0.84 -0.75 4.63 4.82 1xq9A1 HIS 19 HB2 -0.05 0.12 0.10 -0.04 3.26 3.39 1xq9A1 HIS 19 HB3 -0.16 0.04 0.05 -0.04 3.20 3.09 1xq9A1 HIS 19 HD2 -0.27 0.04 0.05 -0.04 6.97 6.75 1xq9A1 HIS 19 HE1 0.07 -0.11 -0.07 -0.04 7.75 7.61 1xq9A1 GLY 20 H 0.11 0.16 0.19 -0.55 8.43 8.33 1xq9A1 GLY 20 HA2 0.01 0.05 0.28 -0.51 4.01 3.84 1xq9A1 GLY 20 HA3 0.06 0.04 0.41 -0.51 4.01 4.01 1xq9A1 GLU 21 H 0.05 0.10 0.12 -0.55 8.60 8.32 1xq9A1 GLU 21 HA 0.11 0.08 0.38 -0.75 4.29 4.10 1xq9A1 GLU 21 HB2 0.05 0.10 0.12 -0.04 2.09 2.32 1xq9A1 GLU 21 HB3 0.06 -0.18 0.04 -0.04 1.99 1.87 1xq9A1 GLU 21 HG2 0.09 0.15 0.04 -0.04 2.34 2.58 1xq9A1 GLU 21 HG3 0.07 0.04 0.07 -0.04 2.34 2.48 1xq9A1 SER 22 H 0.14 0.10 0.21 -0.55 8.46 8.36 1xq9A1 SER 22 HA 0.06 0.09 0.97 -0.75 4.49 4.86 1xq9A1 SER 22 HB2 -0.01 0.28 0.00 -0.04 3.95 4.17 1xq9A1 SER 22 HB3 0.10 0.10 -0.05 -0.04 3.93 4.04 1xq9A1 THR 23 H 0.05 0.61 0.06 -0.55 8.28 8.45 1xq9A1 THR 23 HA 0.13 0.04 0.39 -0.75 4.39 4.20 1xq9A1 THR 23 HB 0.21 0.04 0.03 -0.04 4.32 4.56 1xq9A1 THR 23 HG23 0.05 0.04 -0.06 -0.04 1.22 1.21 1xq9A1 TRP 24 H 0.29 0.07 -0.23 -0.55 7.97 7.56 1xq9A1 TRP 24 HA 0.03 0.18 0.28 -0.75 4.62 4.35 1xq9A1 TRP 24 HB2 0.06 -0.03 0.03 -0.04 3.23 3.25 1xq9A1 TRP 24 HB3 0.06 0.09 -0.01 -0.04 3.23 3.32 1xq9A1 TRP 24 HD1 0.02 -0.08 -0.42 -0.04 7.22 6.71 1xq9A1 TRP 24 HE1 0.02 0.04 -0.08 -0.04 10.20 10.14 1xq9A1 TRP 24 HE3 0.10 0.01 -0.31 -0.04 7.59 7.35 1xq9A1 TRP 24 HZ2 0.03 0.03 -0.04 -0.04 7.44 7.42 1xq9A1 TRP 24 HZ3 0.11 0.07 0.01 -0.04 7.13 7.27 1xq9A1 TRP 24 HH2 0.06 0.02 0.02 -0.04 7.19 7.25 1xq9A1 ASN 25 H 0.21 0.10 -0.30 -0.55 8.53 8.00 1xq9A1 ASN 25 HA 0.13 0.06 0.38 -0.75 4.76 4.58 1xq9A1 ASN 25 HB2 0.12 -0.01 0.14 -0.04 2.88 3.09 1xq9A1 ASN 25 HB3 0.12 0.06 0.16 -0.04 2.79 3.09 1xq9A1 ASN 25 HD21 0.04 0.04 -0.02 -0.04 7.03 7.05 1xq9A1 ASN 25 HD22 0.06 0.01 0.07 -0.04 7.74 7.84 1xq9A1 LYS 26 H 0.09 0.25 -0.31 -0.55 8.42 7.90 1xq9A1 LYS 26 HA 0.02 0.18 0.87 -0.75 4.32 4.63 1xq9A1 LYS 26 HB2 0.05 0.02 0.14 -0.04 1.87 2.04 1xq9A1 LYS 26 HB3 0.02 0.02 0.22 -0.04 1.79 2.02 1xq9A1 LYS 26 HG2 0.04 -0.08 -0.05 -0.04 1.46 1.33 1xq9A1 LYS 26 HG3 0.03 -0.01 0.03 -0.04 1.46 1.47 1xq9A1 LYS 26 HD2 0.01 0.01 0.03 -0.04 1.69 1.71 1xq9A1 LYS 26 HD3 0.02 0.13 0.08 -0.04 1.68 1.87 1xq9A1 LYS 26 HE2 0.03 -0.04 -0.09 -0.04 2.99 2.84 1xq9A1 LYS 26 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 1xq9A1 GLU 27 H -0.01 0.12 -0.36 -0.55 8.60 7.80 1xq9A1 GLU 27 HA -0.09 0.13 0.62 -0.75 4.29 4.20 1xq9A1 GLU 27 HB2 -0.17 0.02 0.01 -0.04 2.09 1.91 1xq9A1 GLU 27 HB3 -0.35 -0.08 0.01 -0.04 1.99 1.52 1xq9A1 GLU 27 HG2 -0.06 0.21 0.18 -0.04 2.34 2.63 1xq9A1 GLU 27 HG3 -0.02 0.04 -0.15 -0.04 2.34 2.17 1xq9A1 ASN 28 H -0.05 0.22 0.18 -0.55 8.53 8.33 1xq9A1 ASN 28 HA -0.10 0.08 0.33 -0.75 4.76 4.32 1xq9A1 ASN 28 HB2 -0.11 0.16 -0.42 -0.04 2.88 2.47 1xq9A1 ASN 28 HB3 -0.16 -0.19 0.26 -0.04 2.79 2.65 1xq9A1 ASN 28 HD21 -0.05 0.05 0.03 -0.04 7.03 7.02 1xq9A1 ASN 28 HD22 -0.12 -0.11 0.09 -0.04 7.74 7.55 1xq9A1 LYS 29 H -0.30 0.09 -0.30 -0.55 8.42 7.35 1xq9A1 LYS 29 HA -0.30 0.17 0.69 -0.75 4.32 4.11 1xq9A1 LYS 29 HB2 -0.99 -0.13 -0.08 -0.04 1.87 0.63 1xq9A1 LYS 29 HB3 -0.54 0.13 -0.24 -0.04 1.79 1.10 1xq9A1 LYS 29 HG2 -0.49 0.12 -0.15 -0.04 1.46 0.91 1xq9A1 LYS 29 HG3 -0.51 -0.01 -0.17 -0.04 1.46 0.73 1xq9A1 LYS 29 HD2 -1.24 -0.05 -0.07 -0.04 1.69 0.29 1xq9A1 LYS 29 HD3 -2.78 -0.04 -0.07 -0.04 1.68 -1.24 1xq9A1 LYS 29 HE2 -0.39 -0.01 -0.02 -0.04 2.99 2.53 1xq9A1 LYS 29 HE3 -0.46 -0.04 -0.02 -0.04 2.99 2.43 1xq9A1 PHE 30 H -0.26 0.57 0.17 -0.55 8.34 8.28 1xq9A1 PHE 30 HA 0.17 -0.00 0.59 -0.75 4.62 4.63 1xq9A1 PHE 30 HB2 0.15 0.22 -0.03 -0.04 3.15 3.44 1xq9A1 PHE 30 HB3 0.12 -0.10 -0.17 -0.04 3.06 2.86 1xq9A1 PHE 30 HD2 -0.15 0.08 -0.00 -0.04 7.28 7.16 1xq9A1 PHE 30 HE2 -0.02 0.01 -0.08 -0.04 7.38 7.24 1xq9A1 PHE 30 HZ 0.03 0.01 -0.03 -0.04 7.32 7.30 1xq9A1 THR 31 H 0.94 0.08 0.14 -0.55 8.28 8.89 1xq9A1 THR 31 HA 0.54 0.15 0.76 -0.75 4.39 5.09 1xq9A1 THR 31 HB 0.43 -0.00 -0.05 -0.04 4.32 4.66 1xq9A1 THR 31 HG23 0.43 0.05 0.06 -0.04 1.22 1.72 1xq9A1 GLY 32 H -0.52 0.07 0.12 -0.55 8.43 7.55 1xq9A1 GLY 32 HA2 -0.97 0.24 0.34 -0.51 4.01 3.11 1xq9A1 GLY 32 HA3 -0.69 -0.16 0.42 -0.51 4.01 3.07 1xq9A1 TRP 33 H -0.08 0.06 0.18 -0.55 7.97 7.58 1xq9A1 TRP 33 HA -0.18 0.09 0.64 -0.75 4.62 4.42 1xq9A1 TRP 33 HB2 -0.11 0.01 0.09 -0.04 3.23 3.18 1xq9A1 TRP 33 HB3 0.01 0.03 0.15 -0.04 3.23 3.38 1xq9A1 TRP 33 HD1 -0.16 -0.11 -0.48 -0.04 7.22 6.43 1xq9A1 TRP 33 HE1 0.03 0.18 -0.04 -0.04 10.20 10.33 1xq9A1 TRP 33 HE3 -0.07 0.01 0.04 -0.04 7.59 7.53 1xq9A1 TRP 33 HZ2 0.23 0.07 -0.01 -0.04 7.44 7.70 1xq9A1 TRP 33 HZ3 -1.39 0.02 -0.00 -0.04 7.13 5.71 1xq9A1 TRP 33 HH2 -0.42 0.04 -0.01 -0.04 7.19 6.76 1xq9A1 THR 34 H -0.04 0.57 -0.18 -0.55 8.28 8.08 1xq9A1 THR 34 HA -0.03 0.07 0.49 -0.75 4.39 4.16 1xq9A1 THR 34 HB -0.39 -0.10 0.07 -0.04 4.32 3.85 1xq9A1 THR 34 HG23 -0.34 -0.00 -0.10 -0.04 1.22 0.74 1xq9A1 ASP 35 H -0.13 0.16 0.12 -0.55 8.40 8.00 1xq9A1 ASP 35 HA -0.17 0.10 0.10 -0.75 4.63 3.90 1xq9A1 ASP 35 HB2 -0.10 0.09 0.14 -0.04 2.71 2.80 1xq9A1 ASP 35 HB3 -0.12 0.02 0.23 -0.04 2.70 2.80 1xq9A1 VAL 36 H -0.32 0.44 0.22 -0.55 8.24 8.03 1xq9A1 VAL 36 HA -0.30 0.17 0.47 -0.75 4.13 3.71 1xq9A1 VAL 36 HB -0.40 0.01 0.10 -0.04 2.12 1.78 1xq9A1 VAL 36 HG13 -1.59 0.02 -0.11 -0.04 0.97 -0.75 1xq9A1 VAL 36 HG23 -0.25 -0.01 -0.01 -0.04 0.95 0.64 1xq9A1 PRO 37 HA -0.09 0.03 0.51 -0.51 4.44 4.38 1xq9A1 PRO 37 HB2 -0.03 0.20 0.04 -0.04 2.28 2.45 1xq9A1 PRO 37 HB3 -0.06 0.04 0.11 -0.04 2.02 2.07 1xq9A1 PRO 37 HG2 -0.02 -0.03 0.05 -0.04 2.03 1.99 1xq9A1 PRO 37 HG3 -0.03 0.08 0.08 -0.04 2.03 2.11 1xq9A1 PRO 37 HD2 -0.15 0.01 0.24 -0.04 3.68 3.74 1xq9A1 PRO 37 HD3 -0.12 0.25 0.22 -0.04 3.65 3.97 1xq9A1 LEU 38 H -0.04 0.11 0.09 -0.55 8.37 7.98 1xq9A1 LEU 38 HA 0.01 0.12 0.71 -0.75 4.35 4.43 1xq9A1 LEU 38 HB2 0.01 -0.02 0.02 -0.04 1.64 1.60 1xq9A1 LEU 38 HB3 0.03 0.01 -0.05 -0.04 1.64 1.59 1xq9A1 LEU 38 HG -0.03 -0.06 0.09 -0.04 1.64 1.60 1xq9A1 LEU 38 HD13 0.03 0.01 -0.20 -0.04 0.93 0.74 1xq9A1 LEU 38 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.85 1xq9A1 SER 39 H 0.05 0.30 0.06 -0.55 8.46 8.32 1xq9A1 SER 39 HA 0.04 0.28 0.76 -0.75 4.49 4.82 1xq9A1 SER 39 HB2 0.05 0.05 0.04 -0.04 3.95 4.04 1xq9A1 SER 39 HB3 0.06 0.07 -0.40 -0.04 3.93 3.62 1xq9A1 GLU 40 H 0.03 0.22 0.08 -0.55 8.60 8.39 1xq9A1 GLU 40 HA 0.03 0.12 0.38 -0.75 4.29 4.06 1xq9A1 GLU 40 HB2 0.03 -0.04 0.15 -0.04 2.09 2.19 1xq9A1 GLU 40 HB3 0.03 0.06 -0.01 -0.04 1.99 2.02 1xq9A1 GLU 40 HG2 0.02 0.02 0.06 -0.04 2.34 2.41 1xq9A1 GLU 40 HG3 0.02 0.02 0.07 -0.04 2.34 2.41 1xq9A1 LYS 41 H 0.03 0.08 -0.26 -0.55 8.42 7.72 1xq9A1 LYS 41 HA 0.03 0.12 0.32 -0.75 4.32 4.04 1xq9A1 LYS 41 HB2 0.03 0.06 0.05 -0.04 1.87 1.97 1xq9A1 LYS 41 HB3 0.03 -0.04 0.04 -0.04 1.79 1.79 1xq9A1 LYS 41 HG2 0.03 -0.04 -0.11 -0.04 1.46 1.29 1xq9A1 LYS 41 HG3 0.02 -0.00 0.01 -0.04 1.46 1.45 1xq9A1 LYS 41 HD2 0.02 0.05 -0.02 -0.04 1.69 1.70 1xq9A1 LYS 41 HD3 0.02 0.02 -0.00 -0.04 1.68 1.68 1xq9A1 LYS 41 HE2 0.02 0.06 -0.01 -0.04 2.99 3.01 1xq9A1 LYS 41 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1xq9A1 GLY 42 H 0.04 0.08 -0.18 -0.55 8.43 7.83 1xq9A1 GLY 42 HA2 0.05 -0.07 0.49 -0.51 4.01 3.97 1xq9A1 GLY 42 HA3 0.06 0.32 0.25 -0.51 4.01 4.14 1xq9A1 GLU 43 H 0.04 0.52 -0.27 -0.55 8.60 8.34 1xq9A1 GLU 43 HA 0.04 0.05 0.57 -0.75 4.29 4.20 1xq9A1 GLU 43 HB2 0.03 0.24 0.15 -0.04 2.09 2.47 1xq9A1 GLU 43 HB3 0.04 -0.01 -0.01 -0.04 1.99 1.98 1xq9A1 GLU 43 HG2 0.03 -0.05 -0.15 -0.04 2.34 2.13 1xq9A1 GLU 43 HG3 0.03 -0.02 -0.17 -0.04 2.34 2.14 1xq9A1 GLU 44 H 0.03 0.39 -0.06 -0.55 8.60 8.41 1xq9A1 GLU 44 HA 0.03 0.04 0.48 -0.75 4.29 4.08 1xq9A1 GLU 44 HB2 0.03 0.17 0.22 -0.04 2.09 2.46 1xq9A1 GLU 44 HB3 0.02 -0.02 0.03 -0.04 1.99 1.98 1xq9A1 GLU 44 HG2 0.02 0.00 0.04 -0.04 2.34 2.37 1xq9A1 GLU 44 HG3 0.03 0.04 0.05 -0.04 2.34 2.41 1xq9A1 GLU 45 H 0.03 0.30 -0.16 -0.55 8.60 8.22 1xq9A1 GLU 45 HA 0.02 0.07 0.51 -0.75 4.29 4.14 1xq9A1 GLU 45 HB2 0.03 -0.03 0.22 -0.04 2.09 2.27 1xq9A1 GLU 45 HB3 0.01 0.02 0.04 -0.04 1.99 2.01 1xq9A1 GLU 45 HG2 0.00 0.10 0.03 -0.04 2.34 2.42 1xq9A1 GLU 45 HG3 0.02 0.06 0.03 -0.04 2.34 2.40 1xq9A1 ALA 46 H 0.03 0.36 -0.16 -0.55 8.40 8.08 1xq9A1 ALA 46 HA 0.02 0.08 0.57 -0.75 4.34 4.26 1xq9A1 ALA 46 HB3 0.03 0.04 0.16 -0.04 1.41 1.60 1xq9A1 ILE 47 H 0.03 0.42 -0.11 -0.55 8.25 8.04 1xq9A1 ILE 47 HA 0.00 0.14 0.49 -0.75 4.18 4.05 1xq9A1 ILE 47 HB 0.02 0.04 0.16 -0.04 1.89 2.08 1xq9A1 ILE 47 HG12 -0.00 0.02 0.06 -0.04 1.49 1.53 1xq9A1 ILE 47 HG13 0.02 -0.03 0.05 -0.04 1.21 1.21 1xq9A1 ILE 47 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.79 1xq9A1 ILE 47 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.81 1xq9A1 ALA 48 H 0.03 0.51 -0.10 -0.55 8.40 8.29 1xq9A1 ALA 48 HA 0.06 -0.01 0.36 -0.75 4.34 3.99 1xq9A1 ALA 48 HB3 0.05 0.02 0.16 -0.04 1.41 1.59 1xq9A1 ALA 49 H 0.04 0.58 -0.04 -0.55 8.40 8.44 1xq9A1 ALA 49 HA 0.06 0.02 0.41 -0.75 4.34 4.07 1xq9A1 ALA 49 HB3 0.02 0.06 0.13 -0.04 1.41 1.58 1xq9A1 GLY 50 H 0.04 0.53 -0.19 -0.55 8.43 8.26 1xq9A1 GLY 50 HA2 0.08 -0.03 0.43 -0.51 4.01 3.97 1xq9A1 GLY 50 HA3 0.03 0.11 0.40 -0.51 4.01 4.04 1xq9A1 LYS 51 H 0.05 0.63 -0.09 -0.55 8.42 8.46 1xq9A1 LYS 51 HA 0.02 0.01 0.44 -0.75 4.32 4.04 1xq9A1 LYS 51 HB2 0.03 -0.03 0.10 -0.04 1.87 1.93 1xq9A1 LYS 51 HB3 0.07 0.17 0.24 -0.04 1.79 2.22 1xq9A1 LYS 51 HG2 -0.01 -0.02 -0.20 -0.04 1.46 1.20 1xq9A1 LYS 51 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.44 1xq9A1 LYS 51 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.64 1xq9A1 LYS 51 HD3 0.04 -0.02 0.01 -0.04 1.68 1.66 1xq9A1 LYS 51 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 1xq9A1 LYS 51 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1xq9A1 TYR 52 H 0.20 0.64 -0.05 -0.55 8.29 8.52 1xq9A1 TYR 52 HA 0.05 -0.02 0.45 -0.75 4.56 4.27 1xq9A1 TYR 52 HB2 0.03 0.06 0.13 -0.04 3.06 3.24 1xq9A1 TYR 52 HB3 0.04 0.06 0.05 -0.04 2.98 3.08 1xq9A1 TYR 52 HD2 0.06 0.01 -0.07 -0.04 7.15 7.11 1xq9A1 TYR 52 HE2 0.06 -0.05 -0.08 -0.04 6.85 6.74 1xq9A1 LEU 53 H 0.16 0.57 -0.04 -0.55 8.37 8.51 1xq9A1 LEU 53 HA 0.20 -0.03 0.37 -0.75 4.35 4.14 1xq9A1 LEU 53 HB2 0.13 0.12 0.16 -0.04 1.64 2.01 1xq9A1 LEU 53 HB3 0.12 0.02 0.01 -0.04 1.64 1.76 1xq9A1 LEU 53 HG 0.09 0.13 0.01 -0.04 1.64 1.83 1xq9A1 LEU 53 HD13 0.22 -0.03 -0.14 -0.04 0.93 0.94 1xq9A1 LEU 53 HD23 -0.20 -0.02 -0.07 -0.04 0.89 0.55 1xq9A1 LYS 54 H 0.07 0.66 -0.08 -0.55 8.42 8.51 1xq9A1 LYS 54 HA 0.02 0.07 0.38 -0.75 4.32 4.04 1xq9A1 LYS 54 HB2 0.01 0.02 0.10 -0.04 1.87 1.96 1xq9A1 LYS 54 HB3 0.01 0.05 0.16 -0.04 1.79 1.98 1xq9A1 LYS 54 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.36 1xq9A1 LYS 54 HG3 -0.01 -0.04 -0.23 -0.04 1.46 1.14 1xq9A1 LYS 54 HD2 -0.01 0.05 0.08 -0.04 1.69 1.78 1xq9A1 LYS 54 HD3 -0.01 0.07 0.03 -0.04 1.68 1.73 1xq9A1 LYS 54 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1xq9A1 LYS 54 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 1xq9A1 GLU 55 H 0.00 0.48 -0.19 -0.55 8.60 8.35 1xq9A1 GLU 55 HA -0.03 0.00 0.28 -0.75 4.29 3.79 1xq9A1 GLU 55 HB2 -0.18 0.08 0.17 -0.04 2.09 2.11 1xq9A1 GLU 55 HB3 -0.13 -0.09 0.05 -0.04 1.99 1.78 1xq9A1 GLU 55 HG2 -0.06 -0.07 0.05 -0.04 2.34 2.22 1xq9A1 GLU 55 HG3 -0.05 0.08 0.09 -0.04 2.34 2.42 1xq9A1 LYS 56 H 0.10 0.43 -0.39 -0.55 8.42 8.00 1xq9A1 LYS 56 HA 0.04 0.07 0.64 -0.75 4.32 4.31 1xq9A1 LYS 56 HB2 0.40 0.12 0.05 -0.04 1.87 2.40 1xq9A1 LYS 56 HB3 0.30 -0.07 0.06 -0.04 1.79 2.05 1xq9A1 LYS 56 HG2 0.05 0.00 -0.08 -0.04 1.46 1.39 1xq9A1 LYS 56 HG3 0.38 -0.08 -0.05 -0.04 1.46 1.67 1xq9A1 LYS 56 HD2 0.17 -0.07 -0.02 -0.04 1.69 1.73 1xq9A1 LYS 56 HD3 0.09 0.06 0.05 -0.04 1.68 1.83 1xq9A1 LYS 56 HE2 -0.03 0.11 -0.12 -0.04 2.99 2.92 1xq9A1 LYS 56 HE3 -0.05 -0.06 -0.08 -0.04 2.99 2.76 1xq9A1 ASN 57 H 0.05 0.35 -0.29 -0.55 8.53 8.09 1xq9A1 ASN 57 HA -0.03 0.12 0.28 -0.75 4.76 4.38 1xq9A1 ASN 57 HB2 -0.08 0.14 -0.32 -0.04 2.88 2.58 1xq9A1 ASN 57 HB3 -0.09 -0.09 0.19 -0.04 2.79 2.76 1xq9A1 ASN 57 HD21 -0.03 -0.06 -0.05 -0.04 7.03 6.85 1xq9A1 ASN 57 HD22 -0.04 0.00 -0.20 -0.04 7.74 7.47 1xq9A1 PHE 58 H 0.22 0.42 -0.02 -0.55 8.34 8.41 1xq9A1 PHE 58 HA -0.13 0.08 0.79 -0.75 4.62 4.61 1xq9A1 PHE 58 HB2 -0.12 -0.03 0.08 -0.04 3.15 3.04 1xq9A1 PHE 58 HB3 -0.41 -0.00 -0.14 -0.04 3.06 2.47 1xq9A1 PHE 58 HD2 0.04 0.05 -0.10 -0.04 7.28 7.23 1xq9A1 PHE 58 HE2 0.13 -0.02 -0.10 -0.04 7.38 7.34 1xq9A1 PHE 58 HZ 0.20 -0.05 -0.09 -0.04 7.32 7.34 1xq9A1 LYS 59 H -0.17 0.17 0.13 -0.55 8.42 8.00 1xq9A1 LYS 59 HA -0.28 0.18 0.80 -0.75 4.32 4.27 1xq9A1 LYS 59 HB2 -0.07 -0.03 0.03 -0.04 1.87 1.75 1xq9A1 LYS 59 HB3 -0.05 0.03 0.05 -0.04 1.79 1.77 1xq9A1 LYS 59 HG2 -0.09 0.07 -0.11 -0.04 1.46 1.29 1xq9A1 LYS 59 HG3 -0.04 -0.03 -0.03 -0.04 1.46 1.32 1xq9A1 LYS 59 HD2 -0.06 0.03 -0.03 -0.04 1.69 1.59 1xq9A1 LYS 59 HD3 -0.08 0.04 -0.49 -0.04 1.68 1.11 1xq9A1 LYS 59 HE2 -0.03 0.03 -0.05 -0.04 2.99 2.90 1xq9A1 LYS 59 HE3 -0.03 -0.03 -0.05 -0.04 2.99 2.83 1xq9A1 PHE 60 H -0.09 0.21 0.11 -0.55 8.34 8.01 1xq9A1 PHE 60 HA 0.06 0.19 0.80 -0.75 4.62 4.91 1xq9A1 PHE 60 HB2 -0.02 -0.00 -0.07 -0.04 3.15 3.02 1xq9A1 PHE 60 HB3 0.01 0.03 -0.01 -0.04 3.06 3.05 1xq9A1 PHE 60 HD2 0.04 0.02 -0.27 -0.04 7.28 7.03 1xq9A1 PHE 60 HE2 0.05 -0.00 -0.19 -0.04 7.38 7.19 1xq9A1 PHE 60 HZ -0.04 -0.04 -0.16 -0.04 7.32 7.04 1xq9A1 ASP 61 H 0.18 0.75 0.36 -0.55 8.40 9.14 1xq9A1 ASP 61 HA 0.08 0.15 0.87 -0.75 4.63 4.97 1xq9A1 ASP 61 HB2 0.08 0.00 0.06 -0.04 2.71 2.81 1xq9A1 ASP 61 HB3 0.05 0.00 0.08 -0.04 2.70 2.80 1xq9A1 VAL 62 H 0.08 0.30 0.27 -0.55 8.24 8.34 1xq9A1 VAL 62 HA -0.10 0.31 0.80 -0.75 4.13 4.38 1xq9A1 VAL 62 HB -0.17 -0.08 -0.13 -0.04 2.12 1.69 1xq9A1 VAL 62 HG13 -0.48 0.01 -0.10 -0.04 0.97 0.36 1xq9A1 VAL 62 HG23 0.01 0.02 -0.27 -0.04 0.95 0.68 1xq9A1 VAL 63 H -0.21 0.60 0.26 -0.55 8.24 8.33 1xq9A1 VAL 63 HA -0.18 0.30 1.13 -0.75 4.13 4.64 1xq9A1 VAL 63 HB -0.11 0.02 0.09 -0.04 2.12 2.08 1xq9A1 VAL 63 HG13 -0.11 -0.03 -0.12 -0.04 0.97 0.67 1xq9A1 VAL 63 HG23 -0.17 -0.01 -0.16 -0.04 0.95 0.57 1xq9A1 TYR 64 H 0.05 0.56 0.37 -0.55 8.29 8.72 1xq9A1 TYR 64 HA 0.03 0.28 1.02 -0.75 4.56 5.13 1xq9A1 TYR 64 HB2 0.06 -0.03 0.15 -0.04 3.06 3.20 1xq9A1 TYR 64 HB3 0.13 -0.02 0.02 -0.04 2.98 3.07 1xq9A1 TYR 64 HD2 0.17 0.02 -0.07 -0.04 7.15 7.23 1xq9A1 TYR 64 HE2 -0.01 0.02 -0.12 -0.04 6.85 6.70 1xq9A1 THR 65 H 0.05 0.72 0.45 -0.55 8.28 8.95 1xq9A1 THR 65 HA -0.03 0.17 0.52 -0.75 4.39 4.31 1xq9A1 THR 65 HB -0.03 0.03 -0.18 -0.04 4.32 4.09 1xq9A1 THR 65 HG23 -0.04 0.07 -0.15 -0.04 1.22 1.07 1xq9A1 SER 66 H -0.06 0.14 0.15 -0.55 8.46 8.14 1xq9A1 SER 66 HA -0.14 0.38 0.57 -0.75 4.49 4.55 1xq9A1 SER 66 HB2 -0.07 -0.04 0.00 -0.04 3.95 3.80 1xq9A1 SER 66 HB3 0.12 0.16 -0.10 -0.04 3.93 4.07 1xq9A1 VAL 67 H -0.14 0.16 -0.01 -0.55 8.24 7.70 1xq9A1 VAL 67 HA -0.09 0.29 0.77 -0.75 4.13 4.34 1xq9A1 VAL 67 HB -0.14 0.06 0.10 -0.04 2.12 2.10 1xq9A1 VAL 67 HG13 -0.04 -0.00 -0.37 -0.04 0.97 0.51 1xq9A1 VAL 67 HG23 -0.04 0.00 -0.09 -0.04 0.95 0.79 1xq9A1 LEU 68 H -0.06 0.00 -0.17 -0.55 8.37 7.60 1xq9A1 LEU 68 HA -0.14 0.22 0.75 -0.75 4.35 4.43 1xq9A1 LEU 68 HB2 -0.02 -0.08 0.13 -0.04 1.64 1.63 1xq9A1 LEU 68 HB3 -0.08 -0.03 -0.02 -0.04 1.64 1.47 1xq9A1 LEU 68 HG -0.21 0.13 -0.11 -0.04 1.64 1.41 1xq9A1 LEU 68 HD13 -0.18 0.02 -0.12 -0.04 0.93 0.61 1xq9A1 LEU 68 HD23 -0.59 -0.03 0.06 -0.04 0.89 0.29 1xq9A1 LYS 69 H -0.12 0.29 0.11 -0.55 8.42 8.14 1xq9A1 LYS 69 HA -0.10 0.06 0.27 -0.75 4.32 3.80 1xq9A1 LYS 69 HB2 -0.12 0.07 0.09 -0.04 1.87 1.88 1xq9A1 LYS 69 HB3 -0.12 0.09 -0.14 -0.04 1.79 1.58 1xq9A1 LYS 69 HG2 -0.09 -0.08 -0.05 -0.04 1.46 1.21 1xq9A1 LYS 69 HG3 -0.10 0.05 0.01 -0.04 1.46 1.38 1xq9A1 LYS 69 HD2 -0.11 0.07 -0.28 -0.04 1.69 1.32 1xq9A1 LYS 69 HD3 -0.08 -0.07 -0.04 -0.04 1.68 1.45 1xq9A1 LYS 69 HE2 -0.08 0.01 0.01 -0.04 2.99 2.89 1xq9A1 LYS 69 HE3 -0.08 -0.01 0.00 -0.04 2.99 2.86 1xq9A1 ARG 70 H -0.13 0.13 -0.47 -0.55 8.46 7.44 1xq9A1 ARG 70 HA -0.12 -0.02 0.30 -0.75 4.34 3.74 1xq9A1 ARG 70 HB2 -0.43 0.01 -0.03 -0.04 1.90 1.42 1xq9A1 ARG 70 HB3 -0.21 0.21 -0.03 -0.04 1.80 1.72 1xq9A1 ARG 70 HG2 -0.14 -0.10 -0.07 -0.04 1.67 1.32 1xq9A1 ARG 70 HG3 -0.48 -0.01 -0.14 -0.04 1.67 1.00 1xq9A1 ARG 70 HD2 -0.41 -0.03 -0.07 -0.04 3.22 2.67 1xq9A1 ARG 70 HD3 -0.20 0.13 0.01 -0.04 3.22 3.12 1xq9A1 ALA 71 H -0.11 0.55 -0.12 -0.55 8.40 8.17 1xq9A1 ALA 71 HA -0.09 0.15 0.79 -0.75 4.34 4.43 1xq9A1 ALA 71 HB3 -0.27 0.05 0.01 -0.04 1.41 1.17 1xq9A1 ILE 72 H -0.07 0.24 -0.13 -0.55 8.25 7.75 1xq9A1 ILE 72 HA -0.01 0.09 0.41 -0.75 4.18 3.91 1xq9A1 ILE 72 HB -0.07 -0.01 -0.02 -0.04 1.89 1.75 1xq9A1 ILE 72 HG12 -0.06 0.09 -0.11 -0.04 1.49 1.37 1xq9A1 ILE 72 HG13 -0.06 -0.09 -0.19 -0.04 1.21 0.83 1xq9A1 ILE 72 HG23 -0.06 0.02 -0.13 -0.04 0.93 0.71 1xq9A1 ILE 72 HD13 -0.09 -0.04 -0.41 -0.04 0.88 0.30 1xq9A1 CYS 73 H -0.03 0.61 -0.14 -0.55 8.50 8.39 1xq9A1 CYS 73 HA 0.12 0.06 0.40 -0.75 4.58 4.40 1xq9A1 CYS 73 HB2 0.01 0.02 0.02 -0.04 2.97 2.98 1xq9A1 CYS 73 HB3 0.07 -0.02 0.01 -0.04 2.97 2.99 1xq9A1 THR 74 H 0.02 0.20 -0.46 -0.55 8.28 7.49 1xq9A1 THR 74 HA 0.04 -0.02 0.51 -0.75 4.39 4.17 1xq9A1 THR 74 HB -0.01 0.20 0.21 -0.04 4.32 4.68 1xq9A1 THR 74 HG23 0.01 0.00 -0.07 -0.04 1.22 1.12 1xq9A1 ALA 75 H 0.01 0.62 0.04 -0.55 8.40 8.52 1xq9A1 ALA 75 HA -0.03 0.02 0.40 -0.75 4.34 3.98 1xq9A1 ALA 75 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 1xq9A1 TRP 76 H 0.23 0.51 -0.31 -0.55 7.97 7.86 1xq9A1 TRP 76 HA -0.03 0.05 0.25 -0.75 4.62 4.14 1xq9A1 TRP 76 HB2 -0.03 0.02 0.04 -0.04 3.23 3.21 1xq9A1 TRP 76 HB3 -0.03 0.03 0.15 -0.04 3.23 3.34 1xq9A1 TRP 76 HD1 -0.01 0.01 -0.10 -0.04 7.22 7.07 1xq9A1 TRP 76 HE1 -0.01 -0.02 -0.06 -0.04 10.20 10.07 1xq9A1 TRP 76 HE3 -0.03 0.04 -0.02 -0.04 7.59 7.55 1xq9A1 TRP 76 HZ2 -0.00 -0.01 -0.03 -0.04 7.44 7.36 1xq9A1 TRP 76 HZ3 -0.01 0.10 -0.00 -0.04 7.13 7.17 1xq9A1 TRP 76 HH2 -0.00 0.01 -0.02 -0.04 7.19 7.13 1xq9A1 ASN 77 H 0.13 0.70 -0.04 -0.55 8.53 8.78 1xq9A1 ASN 77 HA -0.20 -0.03 0.41 -0.75 4.76 4.19 1xq9A1 ASN 77 HB2 0.05 0.11 0.14 -0.04 2.88 3.14 1xq9A1 ASN 77 HB3 0.01 -0.06 -0.13 -0.04 2.79 2.56 1xq9A1 ASN 77 HD21 0.11 -0.09 0.01 -0.04 7.03 7.01 1xq9A1 ASN 77 HD22 0.07 -0.03 0.02 -0.04 7.74 7.77 1xq9A1 VAL 78 H -0.03 0.49 -0.34 -0.55 8.24 7.81 1xq9A1 VAL 78 HA -0.01 0.04 0.52 -0.75 4.13 3.92 1xq9A1 VAL 78 HB -0.02 0.17 0.15 -0.04 2.12 2.39 1xq9A1 VAL 78 HG13 0.11 -0.02 -0.18 -0.04 0.97 0.84 1xq9A1 VAL 78 HG23 0.01 -0.01 0.02 -0.04 0.95 0.93 1xq9A1 LEU 79 H -0.12 0.58 -0.06 -0.55 8.37 8.22 1xq9A1 LEU 79 HA -0.05 0.06 0.22 -0.75 4.35 3.83 1xq9A1 LEU 79 HB2 -0.26 0.06 0.03 -0.04 1.64 1.43 1xq9A1 LEU 79 HB3 -0.18 -0.07 -0.36 -0.04 1.64 1.00 1xq9A1 LEU 79 HG -0.04 0.10 -0.01 -0.04 1.64 1.64 1xq9A1 LEU 79 HD13 -0.01 0.00 -0.14 -0.04 0.93 0.74 1xq9A1 LEU 79 HD23 0.03 0.04 -0.09 -0.04 0.89 0.83 1xq9A1 LYS 80 H -0.49 0.58 -0.21 -0.55 8.42 7.75 1xq9A1 LYS 80 HA -0.38 -0.04 0.38 -0.75 4.32 3.52 1xq9A1 LYS 80 HB2 -0.96 0.05 0.09 -0.04 1.87 1.01 1xq9A1 LYS 80 HB3 -0.35 0.05 0.13 -0.04 1.79 1.58 1xq9A1 LYS 80 HG2 -0.16 0.03 -0.13 -0.04 1.46 1.16 1xq9A1 LYS 80 HG3 -0.28 -0.04 0.03 -0.04 1.46 1.13 1xq9A1 LYS 80 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.60 1xq9A1 LYS 80 HD3 -0.12 -0.00 -0.02 -0.04 1.68 1.49 1xq9A1 LYS 80 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.88 1xq9A1 LYS 80 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.91 1xq9A1 THR 81 H -0.15 0.49 -0.09 -0.55 8.28 7.98 1xq9A1 THR 81 HA -0.06 -0.03 0.35 -0.75 4.39 3.90 1xq9A1 THR 81 HB -0.03 0.09 0.18 -0.04 4.32 4.51 1xq9A1 THR 81 HG23 -0.00 0.02 -0.11 -0.04 1.22 1.09 1xq9A1 ALA 82 H -0.05 0.55 -0.27 -0.55 8.40 8.08 1xq9A1 ALA 82 HA -0.01 0.07 0.52 -0.75 4.34 4.17 1xq9A1 ALA 82 HB3 0.02 -0.00 0.05 -0.04 1.41 1.44 1xq9A1 ASP 83 H -0.08 0.36 -0.47 -0.55 8.40 7.67 1xq9A1 ASP 83 HA -0.05 -0.05 0.38 -0.75 4.63 4.16 1xq9A1 ASP 83 HB2 -0.02 0.03 -0.27 -0.04 2.71 2.42 1xq9A1 ASP 83 HB3 0.01 0.08 0.30 -0.04 2.70 3.05 1xq9A1 LEU 84 H -0.10 0.63 0.01 -0.55 8.37 8.36 1xq9A1 LEU 84 HA -0.08 0.16 0.76 -0.75 4.35 4.43 1xq9A1 LEU 84 HB2 -0.04 -0.02 -0.02 -0.04 1.64 1.53 1xq9A1 LEU 84 HB3 -0.15 -0.05 0.17 -0.04 1.64 1.57 1xq9A1 LEU 84 HG -0.00 0.28 -0.52 -0.04 1.64 1.36 1xq9A1 LEU 84 HD13 -0.00 -0.02 0.00 -0.04 0.93 0.86 1xq9A1 LEU 84 HD23 0.08 0.03 0.10 -0.04 0.89 1.06 1xq9A1 LEU 85 H -0.06 0.18 -0.09 -0.55 8.37 7.86 1xq9A1 LEU 85 HA -0.17 0.09 0.24 -0.75 4.35 3.75 1xq9A1 LEU 85 HB2 -0.06 -0.00 0.06 -0.04 1.64 1.59 1xq9A1 LEU 85 HB3 0.02 0.03 -0.04 -0.04 1.64 1.61 1xq9A1 LEU 85 HG -0.30 -0.01 -0.01 -0.04 1.64 1.28 1xq9A1 LEU 85 HD13 -1.09 -0.02 -0.14 -0.04 0.93 -0.36 1xq9A1 LEU 85 HD23 -0.30 0.01 0.01 -0.04 0.89 0.57 1xq9A1 HIS 86 H -0.05 0.03 -0.51 -0.55 8.41 7.33 1xq9A1 HIS 86 HA 0.04 0.06 0.31 -0.75 4.63 4.28 1xq9A1 HIS 86 HB2 0.02 0.00 0.04 -0.04 3.26 3.28 1xq9A1 HIS 86 HB3 0.01 -0.06 0.00 -0.04 3.20 3.11 1xq9A1 HIS 86 HD2 0.02 -0.00 -0.22 -0.04 6.97 6.71 1xq9A1 HIS 86 HE1 -0.00 0.13 0.09 -0.04 7.75 7.92 1xq9A1 VAL 87 H -0.39 0.41 -0.42 -0.55 8.24 7.29 1xq9A1 VAL 87 HA -0.09 0.09 0.35 -0.75 4.13 3.73 1xq9A1 VAL 87 HB -0.17 0.15 0.06 -0.04 2.12 2.12 1xq9A1 VAL 87 HG13 -0.03 -0.00 -0.45 -0.04 0.97 0.44 1xq9A1 VAL 87 HG23 -0.21 -0.04 -0.03 -0.04 0.95 0.63 1xq9A1 PRO 88 HA -0.01 0.03 0.33 -0.51 4.44 4.28 1xq9A1 PRO 88 HB2 -0.05 -0.03 -0.02 -0.04 2.28 2.13 1xq9A1 PRO 88 HB3 -0.01 -0.00 0.12 -0.04 2.02 2.09 1xq9A1 PRO 88 HG2 -0.05 0.03 0.20 -0.04 2.03 2.17 1xq9A1 PRO 88 HG3 0.00 -0.01 0.14 -0.04 2.03 2.13 1xq9A1 PRO 88 HD2 -0.02 0.32 0.21 -0.04 3.68 4.16 1xq9A1 PRO 88 HD3 0.03 0.11 0.28 -0.04 3.65 4.03 1xq9A1 VAL 89 H -0.03 0.15 0.20 -0.55 8.24 8.01 1xq9A1 VAL 89 HA -0.11 0.27 0.96 -0.75 4.13 4.50 1xq9A1 VAL 89 HB 0.01 -0.04 0.09 -0.04 2.12 2.13 1xq9A1 VAL 89 HG13 -0.02 -0.03 -0.23 -0.04 0.97 0.64 1xq9A1 VAL 89 HG23 0.02 0.06 -0.17 -0.04 0.95 0.82 1xq9A1 VAL 90 H -0.16 0.76 0.37 -0.55 8.24 8.66 1xq9A1 VAL 90 HA -0.01 0.13 0.89 -0.75 4.13 4.39 1xq9A1 VAL 90 HB 0.10 -0.06 0.14 -0.04 2.12 2.26 1xq9A1 VAL 90 HG13 0.20 0.00 -0.07 -0.04 0.97 1.06 1xq9A1 VAL 90 HG23 -0.17 0.03 -0.14 -0.04 0.95 0.63 1xq9A1 LYS 91 H -0.00 0.22 0.15 -0.55 8.42 8.23 1xq9A1 LYS 91 HA -0.05 0.22 0.78 -0.75 4.32 4.53 1xq9A1 LYS 91 HB2 -0.04 -0.02 0.08 -0.04 1.87 1.85 1xq9A1 LYS 91 HB3 -0.06 0.04 -0.10 -0.04 1.79 1.63 1xq9A1 LYS 91 HG2 -0.05 0.02 -0.16 -0.04 1.46 1.24 1xq9A1 LYS 91 HG3 -0.03 -0.03 -0.33 -0.04 1.46 1.03 1xq9A1 LYS 91 HD2 -0.05 0.00 -0.02 -0.04 1.69 1.58 1xq9A1 LYS 91 HD3 -0.07 -0.05 -0.06 -0.04 1.68 1.47 1xq9A1 LYS 91 HE2 -0.04 -0.01 -0.12 -0.04 2.99 2.78 1xq9A1 LYS 91 HE3 -0.04 0.09 -0.07 -0.04 2.99 2.93 1xq9A1 THR 92 H -0.18 0.89 0.29 -0.55 8.28 8.74 1xq9A1 THR 92 HA -0.12 0.23 0.91 -0.75 4.39 4.65 1xq9A1 THR 92 HB -0.48 0.15 -0.15 -0.04 4.32 3.79 1xq9A1 THR 92 HG23 -1.45 -0.00 -0.07 -0.04 1.22 -0.35 1xq9A1 TRP 93 H 0.13 0.31 0.14 -0.55 7.97 8.01 1xq9A1 TRP 93 HA -0.31 -0.07 0.41 -0.75 4.62 3.90 1xq9A1 TRP 93 HB2 -0.31 0.03 0.08 -0.04 3.23 2.99 1xq9A1 TRP 93 HB3 -0.01 0.06 0.10 -0.04 3.23 3.35 1xq9A1 TRP 93 HD1 -0.02 0.03 0.07 -0.04 7.22 7.25 1xq9A1 TRP 93 HE1 0.01 0.04 0.01 -0.04 10.20 10.22 1xq9A1 TRP 93 HE3 0.23 -0.10 -0.20 -0.04 7.59 7.49 1xq9A1 TRP 93 HZ2 0.02 -0.01 0.01 -0.04 7.44 7.42 1xq9A1 TRP 93 HZ3 0.11 -0.04 -0.02 -0.04 7.13 7.14 1xq9A1 TRP 93 HH2 0.01 0.03 0.05 -0.04 7.19 7.24 1xq9A1 ARG 94 H -1.08 0.05 -0.29 -0.55 8.46 6.60 1xq9A1 ARG 94 HA -1.09 0.12 0.25 -0.75 4.34 2.87 1xq9A1 ARG 94 HB2 -0.84 -0.04 -0.00 -0.04 1.90 0.98 1xq9A1 ARG 94 HB3 -0.61 0.32 0.18 -0.04 1.80 1.65 1xq9A1 ARG 94 HG2 -2.45 -0.00 0.04 -0.04 1.67 -0.79 1xq9A1 ARG 94 HG3 -1.02 -0.10 0.05 -0.04 1.67 0.56 1xq9A1 ARG 94 HD2 -0.13 -0.01 0.02 -0.04 3.22 3.06 1xq9A1 ARG 94 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.13 1xq9A1 LEU 95 H -0.41 0.50 -0.56 -0.55 8.37 7.36 1xq9A1 LEU 95 HA -0.18 0.27 0.95 -0.75 4.35 4.64 1xq9A1 LEU 95 HB2 -0.21 0.17 -0.21 -0.04 1.64 1.34 1xq9A1 LEU 95 HB3 -0.07 -0.18 -0.03 -0.04 1.64 1.32 1xq9A1 LEU 95 HG -0.31 0.01 -0.25 -0.04 1.64 1.05 1xq9A1 LEU 95 HD13 -0.04 0.04 -0.28 -0.04 0.93 0.61 1xq9A1 LEU 95 HD23 -0.05 0.00 -0.10 -0.04 0.89 0.70 1xq9A1 ASN 96 H -0.23 0.68 -0.12 -0.55 8.53 8.31 1xq9A1 ASN 96 HA -0.28 -0.18 0.37 -0.75 4.76 3.91 1xq9A1 ASN 96 HB2 -0.47 0.19 0.13 -0.04 2.88 2.70 1xq9A1 ASN 96 HB3 -1.07 0.03 0.08 -0.04 2.79 1.79 1xq9A1 ASN 96 HD21 -0.72 -0.06 0.04 -0.04 7.03 6.25 1xq9A1 ASN 96 HD22 -3.17 0.08 0.07 -0.04 7.74 4.68 1xq9A1 GLU 97 H -0.96 0.03 0.12 -0.55 8.60 7.25 1xq9A1 GLU 97 HA -0.06 -0.15 0.56 -0.75 4.29 3.89 1xq9A1 GLU 97 HB2 -0.51 -0.06 0.16 -0.04 2.09 1.64 1xq9A1 GLU 97 HB3 -0.27 0.13 -0.11 -0.04 1.99 1.70 1xq9A1 GLU 97 HG2 -0.14 -0.01 0.10 -0.04 2.34 2.25 1xq9A1 GLU 97 HG3 -0.20 0.29 -0.00 -0.04 2.34 2.39 1xq9A1 ARG 98 H 0.07 -0.02 0.08 -0.55 8.46 8.04 1xq9A1 ARG 98 HA 0.18 0.09 0.53 -0.75 4.34 4.38 1xq9A1 ARG 98 HB2 0.10 0.01 0.01 -0.04 1.90 1.99 1xq9A1 ARG 98 HB3 0.16 -0.05 0.05 -0.04 1.80 1.92 1xq9A1 ARG 98 HG2 0.17 0.13 -0.48 -0.04 1.67 1.46 1xq9A1 ARG 98 HG3 0.10 -0.07 -0.29 -0.04 1.67 1.36 1xq9A1 ARG 98 HD2 0.09 0.05 -0.33 -0.04 3.22 2.99 1xq9A1 ARG 98 HD3 0.08 -0.07 -0.23 -0.04 3.22 2.96 1xq9A1 HIS 99 H 0.21 0.17 0.04 -0.55 8.41 8.29 1xq9A1 HIS 99 HA -0.17 -0.08 0.49 -0.75 4.63 4.12 1xq9A1 HIS 99 HB2 -0.62 0.13 0.04 -0.04 3.26 2.76 1xq9A1 HIS 99 HB3 -0.27 -0.09 -0.11 -0.04 3.20 2.68 1xq9A1 HIS 99 HD2 -2.31 0.02 -0.00 -0.04 6.97 4.63 1xq9A1 HIS 99 HE1 -0.13 0.12 -0.16 -0.04 7.75 7.54 1xq9A1 TYR 100 H -0.43 0.04 0.09 -0.55 8.29 7.45 1xq9A1 TYR 100 HA -0.13 0.31 0.66 -0.75 4.56 4.65 1xq9A1 TYR 100 HB2 -0.09 -0.03 -0.15 -0.04 3.06 2.74 1xq9A1 TYR 100 HB3 -0.21 0.02 0.02 -0.04 2.98 2.77 1xq9A1 TYR 100 HD2 0.09 0.09 -0.37 -0.04 7.15 6.92 1xq9A1 TYR 100 HE2 0.17 -0.23 0.10 -0.04 6.85 6.85 1xq9A1 GLY 101 H 0.11 0.00 -0.28 -0.55 8.43 7.71 1xq9A1 GLY 101 HA2 0.12 0.27 0.40 -0.51 4.01 4.29 1xq9A1 GLY 101 HA3 -0.08 0.17 0.22 -0.51 4.01 3.81 1xq9A1 SER 102 H -0.14 0.63 0.17 -0.55 8.46 8.58 1xq9A1 SER 102 HA 0.01 0.04 0.49 -0.75 4.49 4.28 1xq9A1 SER 102 HB2 -0.01 -0.04 0.09 -0.04 3.95 3.94 1xq9A1 SER 102 HB3 -0.05 0.05 -0.08 -0.04 3.93 3.81 1xq9A1 LEU 103 H -0.18 0.27 -0.18 -0.55 8.37 7.74 1xq9A1 LEU 103 HA -0.00 0.06 0.48 -0.75 4.35 4.13 1xq9A1 LEU 103 HB2 -0.36 0.24 0.07 -0.04 1.64 1.55 1xq9A1 LEU 103 HB3 -0.73 -0.10 0.02 -0.04 1.64 0.79 1xq9A1 LEU 103 HG -0.52 -0.03 0.05 -0.04 1.64 1.10 1xq9A1 LEU 103 HD13 -0.71 -0.00 -0.01 -0.04 0.93 0.17 1xq9A1 LEU 103 HD23 -0.21 -0.00 -0.05 -0.04 0.89 0.58 1xq9A1 GLN 104 H 0.06 0.31 -0.58 -0.55 8.47 7.70 1xq9A1 GLN 104 HA 0.34 -0.01 0.02 -0.75 4.36 3.95 1xq9A1 GLN 104 HB2 0.01 0.14 -0.07 -0.04 2.15 2.19 1xq9A1 GLN 104 HB3 0.11 0.02 -0.13 -0.04 2.02 1.98 1xq9A1 GLN 104 HG2 0.12 0.03 -0.04 -0.04 2.40 2.47 1xq9A1 GLN 104 HG3 0.10 -0.06 -0.24 -0.04 2.39 2.15 1xq9A1 GLN 104 HE21 -0.03 0.08 -0.07 -0.04 6.97 6.91 1xq9A1 GLN 104 HE22 0.04 0.04 -0.08 -0.04 7.69 7.65 1xq9A1 GLY 105 H 0.50 0.55 0.24 -0.55 8.43 9.17 1xq9A1 GLY 105 HA2 0.48 -0.06 0.37 -0.51 4.01 4.28 1xq9A1 GLY 105 HA3 0.27 0.06 0.49 -0.51 4.01 4.32 1xq9A1 LEU 106 H 0.23 0.48 -0.72 -0.55 8.37 7.81 1xq9A1 LEU 106 HA 0.05 0.04 0.58 -0.75 4.35 4.26 1xq9A1 LEU 106 HB2 0.25 0.32 0.07 -0.04 1.64 2.23 1xq9A1 LEU 106 HB3 0.21 -0.07 -0.04 -0.04 1.64 1.69 1xq9A1 LEU 106 HG 0.09 -0.08 -0.01 -0.04 1.64 1.60 1xq9A1 LEU 106 HD13 0.10 0.06 -0.04 -0.04 0.93 1.01 1xq9A1 LEU 106 HD23 0.13 -0.02 -0.03 -0.04 0.89 0.93 1xq9A1 ASN 107 H -0.01 0.12 0.15 -0.55 8.53 8.24 1xq9A1 ASN 107 HA -0.22 0.16 0.54 -0.75 4.76 4.48 1xq9A1 ASN 107 HB2 -0.10 0.10 0.12 -0.04 2.88 2.96 1xq9A1 ASN 107 HB3 -0.05 -0.11 0.15 -0.04 2.79 2.74 1xq9A1 ASN 107 HD21 -0.11 0.06 0.03 -0.04 7.03 6.96 1xq9A1 ASN 107 HD22 -0.14 0.04 0.02 -0.04 7.74 7.62 1xq9A1 LYS 108 H -0.37 0.74 0.38 -0.55 8.42 8.62 1xq9A1 LYS 108 HA -0.64 0.06 0.25 -0.75 4.32 3.24 1xq9A1 LYS 108 HB2 -0.28 0.06 0.26 -0.04 1.87 1.87 1xq9A1 LYS 108 HB3 -0.19 -0.01 -0.01 -0.04 1.79 1.53 1xq9A1 LYS 108 HG2 -0.54 -0.01 0.02 -0.04 1.46 0.89 1xq9A1 LYS 108 HG3 -1.31 -0.02 0.01 -0.04 1.46 0.10 1xq9A1 LYS 108 HD2 -0.23 0.01 0.01 -0.04 1.69 1.44 1xq9A1 LYS 108 HD3 -0.14 -0.01 0.01 -0.04 1.68 1.50 1xq9A1 LYS 108 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1xq9A1 LYS 108 HE3 -0.19 -0.04 -0.16 -0.04 2.99 2.56 1xq9A1 SER 109 H -0.10 0.12 -0.06 -0.55 8.46 7.87 1xq9A1 SER 109 HA -0.00 0.13 0.54 -0.75 4.49 4.40 1xq9A1 SER 109 HB2 -0.02 0.06 0.06 -0.04 3.95 4.01 1xq9A1 SER 109 HB3 -0.05 0.02 0.11 -0.04 3.93 3.97 1xq9A1 GLU 110 H -0.03 0.06 -0.14 -0.55 8.60 7.95 1xq9A1 GLU 110 HA 0.02 0.07 0.39 -0.75 4.29 4.02 1xq9A1 GLU 110 HB2 -0.01 0.00 0.10 -0.04 2.09 2.14 1xq9A1 GLU 110 HB3 -0.00 -0.02 0.12 -0.04 1.99 2.05 1xq9A1 GLU 110 HG2 0.02 0.01 0.09 -0.04 2.34 2.42 1xq9A1 GLU 110 HG3 0.01 0.01 0.04 -0.04 2.34 2.35 1xq9A1 THR 111 H 0.09 0.42 -0.49 -0.55 8.28 7.76 1xq9A1 THR 111 HA 0.24 0.11 0.92 -0.75 4.39 4.91 1xq9A1 THR 111 HB 0.40 -0.04 0.01 -0.04 4.32 4.65 1xq9A1 THR 111 HG23 0.26 -0.01 -0.09 -0.04 1.22 1.35 1xq9A1 ALA 112 H 0.11 0.33 -0.03 -0.55 8.40 8.27 1xq9A1 ALA 112 HA 0.13 0.10 0.65 -0.75 4.34 4.46 1xq9A1 ALA 112 HB3 0.06 -0.01 0.21 -0.04 1.41 1.62 1xq9A1 LYS 113 H 0.09 0.05 -0.59 -0.55 8.42 7.42 1xq9A1 LYS 113 HA 0.03 0.18 0.87 -0.75 4.32 4.65 1xq9A1 LYS 113 HB2 0.01 -0.04 0.08 -0.04 1.87 1.89 1xq9A1 LYS 113 HB3 0.02 0.03 -0.08 -0.04 1.79 1.72 1xq9A1 LYS 113 HG2 0.03 0.15 -0.04 -0.04 1.46 1.56 1xq9A1 LYS 113 HG3 0.01 -0.01 -0.18 -0.04 1.46 1.23 1xq9A1 LYS 113 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.61 1xq9A1 LYS 113 HD3 0.01 -0.06 -0.07 -0.04 1.68 1.51 1xq9A1 LYS 113 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1xq9A1 LYS 113 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1xq9A1 LYS 114 H 0.11 0.11 -0.10 -0.55 8.42 7.99 1xq9A1 LYS 114 HA -0.07 0.15 0.87 -0.75 4.32 4.52 1xq9A1 LYS 114 HB2 0.10 0.04 0.22 -0.04 1.87 2.19 1xq9A1 LYS 114 HB3 -0.15 -0.06 0.21 -0.04 1.79 1.75 1xq9A1 LYS 114 HG2 -0.02 0.00 0.05 -0.04 1.46 1.44 1xq9A1 LYS 114 HG3 0.03 0.15 0.07 -0.04 1.46 1.67 1xq9A1 LYS 114 HD2 0.01 -0.04 0.03 -0.04 1.69 1.64 1xq9A1 LYS 114 HD3 0.03 -0.02 0.03 -0.04 1.68 1.69 1xq9A1 LYS 114 HE2 -0.11 0.01 0.09 -0.04 2.99 2.94 1xq9A1 LYS 114 HE3 -0.05 -0.00 0.05 -0.04 2.99 2.95 1xq9A1 TYR 115 H 0.11 0.29 -0.42 -0.55 8.29 7.72 1xq9A1 TYR 115 HA 0.04 0.04 0.49 -0.75 4.56 4.37 1xq9A1 TYR 115 HB2 0.13 0.29 -0.03 -0.04 3.06 3.41 1xq9A1 TYR 115 HB3 -0.01 -0.15 0.07 -0.04 2.98 2.84 1xq9A1 TYR 115 HD2 0.19 -0.03 -0.03 -0.04 7.15 7.24 1xq9A1 TYR 115 HE2 0.19 -0.04 -0.00 -0.04 6.85 6.96 1xq9A1 GLY 116 H 0.08 0.10 0.13 -0.55 8.43 8.19 1xq9A1 GLY 116 HA2 0.01 0.13 0.48 -0.51 4.01 4.12 1xq9A1 GLY 116 HA3 -0.04 -0.07 0.42 -0.51 4.01 3.81 1xq9A1 GLU 117 H -0.01 0.20 0.26 -0.55 8.60 8.51 1xq9A1 GLU 117 HA 0.01 0.16 0.77 -0.75 4.29 4.49 1xq9A1 GLU 117 HB2 -0.00 0.00 0.16 -0.04 2.09 2.22 1xq9A1 GLU 117 HB3 0.01 0.16 0.22 -0.04 1.99 2.34 1xq9A1 GLU 117 HG2 -0.01 -0.02 0.18 -0.04 2.34 2.45 1xq9A1 GLU 117 HG3 -0.02 -0.04 -0.04 -0.04 2.34 2.20 1xq9A1 GLU 118 H -0.07 -0.01 -0.15 -0.55 8.60 7.83 1xq9A1 GLU 118 HA -0.08 0.23 0.86 -0.75 4.29 4.55 1xq9A1 GLU 118 HB2 -0.08 -0.02 0.06 -0.04 2.09 2.01 1xq9A1 GLU 118 HB3 -0.09 0.04 0.06 -0.04 1.99 1.96 1xq9A1 GLU 118 HG2 -0.04 -0.04 -0.07 -0.04 2.34 2.15 1xq9A1 GLU 118 HG3 -0.04 0.05 0.00 -0.04 2.34 2.31 1xq9A1 GLN 119 H -0.20 0.01 -0.22 -0.55 8.47 7.52 1xq9A1 GLN 119 HA -0.61 0.13 0.65 -0.75 4.36 3.78 1xq9A1 GLN 119 HB2 -0.33 -0.10 0.16 -0.04 2.15 1.84 1xq9A1 GLN 119 HB3 -1.13 0.11 -0.03 -0.04 2.02 0.93 1xq9A1 GLN 119 HG2 -0.33 -0.03 0.04 -0.04 2.40 2.04 1xq9A1 GLN 119 HG3 -0.49 0.05 0.03 -0.04 2.39 1.95 1xq9A1 GLN 119 HE21 -0.34 0.03 -0.01 -0.04 6.97 6.62 1xq9A1 GLN 119 HE22 -0.24 -0.01 -0.00 -0.04 7.69 7.40 1xq9A1 VAL 120 H -0.21 0.43 -0.10 -0.55 8.24 7.81 1xq9A1 VAL 120 HA 0.13 0.07 0.38 -0.75 4.13 3.95 1xq9A1 VAL 120 HB 0.25 -0.01 0.01 -0.04 2.12 2.33 1xq9A1 VAL 120 HG13 0.21 0.04 -0.13 -0.04 0.97 1.05 1xq9A1 VAL 120 HG23 0.06 0.00 -0.11 -0.04 0.95 0.87 1xq9A1 LYS 121 H -0.11 0.09 -0.73 -0.55 8.42 7.12 1xq9A1 LYS 121 HA 0.02 0.12 0.51 -0.75 4.32 4.21 1xq9A1 LYS 121 HB2 -0.03 0.15 0.11 -0.04 1.87 2.06 1xq9A1 LYS 121 HB3 -0.06 0.05 0.05 -0.04 1.79 1.79 1xq9A1 LYS 121 HG2 -0.00 -0.02 -0.10 -0.04 1.46 1.30 1xq9A1 LYS 121 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 1xq9A1 LYS 121 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 1xq9A1 LYS 121 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.59 1xq9A1 LYS 121 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1xq9A1 LYS 121 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1xq9A1 ILE 122 H -0.17 0.42 -0.07 -0.55 8.25 7.88 1xq9A1 ILE 122 HA -0.03 0.00 0.51 -0.75 4.18 3.91 1xq9A1 ILE 122 HB -0.37 0.15 0.15 -0.04 1.89 1.78 1xq9A1 ILE 122 HG12 -0.07 -0.06 0.07 -0.04 1.49 1.39 1xq9A1 ILE 122 HG13 -0.14 0.14 0.16 -0.04 1.21 1.33 1xq9A1 ILE 122 HG23 -0.02 0.00 -0.08 -0.04 0.93 0.79 1xq9A1 ILE 122 HD13 -0.14 -0.02 0.02 -0.04 0.88 0.69 1xq9A1 TRP 123 H -0.05 0.33 -0.38 -0.55 7.97 7.32 1xq9A1 TRP 123 HA -0.07 0.25 0.30 -0.75 4.62 4.34 1xq9A1 TRP 123 HB2 -0.15 0.02 0.04 -0.04 3.23 3.10 1xq9A1 TRP 123 HB3 -0.19 -0.04 -0.01 -0.04 3.23 2.94 1xq9A1 TRP 123 HD1 -0.07 0.19 -0.36 -0.04 7.22 6.94 1xq9A1 TRP 123 HE1 -0.08 0.02 -0.11 -0.04 10.20 9.99 1xq9A1 TRP 123 HE3 -0.26 0.00 -0.13 -0.04 7.59 7.17 1xq9A1 TRP 123 HZ2 -0.18 -0.00 -0.02 -0.04 7.44 7.20 1xq9A1 TRP 123 HZ3 -0.82 0.05 -0.08 -0.04 7.13 6.24 1xq9A1 TRP 123 HH2 -1.20 0.01 -0.02 -0.04 7.19 5.95 1xq9A1 ARG 124 H 0.09 0.10 -0.56 -0.55 8.46 7.54 1xq9A1 ARG 124 HA 0.02 0.04 0.53 -0.75 4.34 4.18 1xq9A1 ARG 124 HB2 0.09 0.60 0.31 -0.04 1.90 2.85 1xq9A1 ARG 124 HB3 0.07 -0.01 0.02 -0.04 1.80 1.84 1xq9A1 ARG 124 HG2 0.05 -0.06 0.05 -0.04 1.67 1.68 1xq9A1 ARG 124 HG3 0.12 -0.05 -0.00 -0.04 1.67 1.70 1xq9A1 ARG 124 HD2 0.18 -0.03 -0.04 -0.04 3.22 3.29 1xq9A1 ARG 124 HD3 0.09 0.02 -0.03 -0.04 3.22 3.26 1xq9A1 ARG 125 H 0.06 0.41 0.08 -0.55 8.46 8.45 1xq9A1 ARG 125 HA 0.07 0.18 0.66 -0.75 4.34 4.50 1xq9A1 ARG 125 HB2 0.04 -0.08 0.03 -0.04 1.90 1.85 1xq9A1 ARG 125 HB3 0.03 -0.03 -0.01 -0.04 1.80 1.76 1xq9A1 ARG 125 HG2 0.03 -0.07 0.01 -0.04 1.67 1.60 1xq9A1 ARG 125 HG3 0.05 0.07 0.14 -0.04 1.67 1.89 1xq9A1 ARG 125 HD2 0.04 0.02 0.00 -0.04 3.22 3.24 1xq9A1 ARG 125 HD3 0.05 0.04 -0.04 -0.04 3.22 3.23 1xq9A1 SER 126 H 0.07 0.20 -0.01 -0.55 8.46 8.18 1xq9A1 SER 126 HA 0.08 0.15 0.73 -0.75 4.49 4.70 1xq9A1 SER 126 HB2 0.08 -0.19 0.22 -0.04 3.95 4.02 1xq9A1 SER 126 HB3 0.05 -0.00 0.21 -0.04 3.93 4.14 1xq9A1 TYR 127 H 0.17 -0.00 0.18 -0.55 8.29 8.09 1xq9A1 TYR 127 HA 0.04 0.29 0.94 -0.75 4.56 5.08 1xq9A1 TYR 127 HB2 0.03 0.11 -0.04 -0.04 3.06 3.12 1xq9A1 TYR 127 HB3 0.03 -0.04 0.05 -0.04 2.98 2.98 1xq9A1 TYR 127 HD2 0.03 0.06 -0.07 -0.04 7.15 7.13 1xq9A1 TYR 127 HE2 0.02 0.06 -0.06 -0.04 6.85 6.82 1xq9A1 ASP 128 H 0.10 0.02 0.13 -0.55 8.40 8.10 1xq9A1 ASP 128 HA -0.09 0.10 0.92 -0.75 4.63 4.81 1xq9A1 ASP 128 HB2 0.03 0.05 0.15 -0.04 2.71 2.90 1xq9A1 ASP 128 HB3 0.10 0.01 -0.18 -0.04 2.70 2.59 1xq9A1 ILE 129 H 0.06 0.09 -0.08 -0.55 8.25 7.77 1xq9A1 ILE 129 HA 0.07 0.26 0.94 -0.75 4.18 4.70 1xq9A1 ILE 129 HB 0.10 -0.00 0.09 -0.04 1.89 2.03 1xq9A1 ILE 129 HG12 0.06 0.08 -0.05 -0.04 1.49 1.55 1xq9A1 ILE 129 HG13 0.06 -0.18 -0.45 -0.04 1.21 0.60 1xq9A1 ILE 129 HG23 0.18 0.02 -0.13 -0.04 0.93 0.96 1xq9A1 ILE 129 HD13 0.04 -0.01 -0.02 -0.04 0.88 0.85 1xq9A1 PRO 130 HA -0.01 0.18 0.29 -0.51 4.44 4.39 1xq9A1 PRO 130 HB2 -0.06 0.16 -0.26 -0.04 2.28 2.09 1xq9A1 PRO 130 HB3 -0.02 -0.15 -0.30 -0.04 2.02 1.51 1xq9A1 PRO 130 HG2 0.00 0.04 -0.05 -0.04 2.03 1.98 1xq9A1 PRO 130 HG3 -0.00 0.01 -0.05 -0.04 2.03 1.95 1xq9A1 PRO 130 HD2 0.05 0.12 0.18 -0.04 3.68 3.99 1xq9A1 PRO 130 HD3 0.02 0.10 -0.18 -0.04 3.65 3.55 1xq9A1 PRO 131 HA -1.68 0.10 0.49 -0.51 4.44 2.84 1xq9A1 PRO 131 HB2 -0.50 -0.03 -0.10 -0.04 2.28 1.62 1xq9A1 PRO 131 HB3 -1.03 -0.00 0.09 -0.04 2.02 1.04 1xq9A1 PRO 131 HG2 -0.22 -0.02 0.05 -0.04 2.03 1.80 1xq9A1 PRO 131 HG3 -0.24 0.14 0.10 -0.04 2.03 1.98 1xq9A1 PRO 131 HD2 -0.14 -0.05 0.08 -0.04 3.68 3.53 1xq9A1 PRO 131 HD3 -0.07 0.23 0.25 -0.04 3.65 4.02 1xq9A1 PRO 132 HA -0.20 0.02 0.40 -0.51 4.44 4.15 1xq9A1 PRO 132 HB2 -0.19 0.02 -0.03 -0.04 2.28 2.05 1xq9A1 PRO 132 HB3 -0.15 0.05 0.08 -0.04 2.02 1.96 1xq9A1 PRO 132 HG2 -0.53 -0.01 0.06 -0.04 2.03 1.51 1xq9A1 PRO 132 HG3 -0.45 0.07 0.06 -0.04 2.03 1.67 1xq9A1 PRO 132 HD2 -1.67 0.07 0.19 -0.04 3.68 2.22 1xq9A1 PRO 132 HD3 -1.41 0.17 0.13 -0.04 3.65 2.49 1xq9A1 LYS 133 H -0.11 0.08 0.13 -0.55 8.42 7.97 1xq9A1 LYS 133 HA -0.03 0.05 0.26 -0.75 4.32 3.85 1xq9A1 LYS 133 HB2 -0.11 -0.05 0.06 -0.04 1.87 1.73 1xq9A1 LYS 133 HB3 -0.10 0.11 -0.03 -0.04 1.79 1.72 1xq9A1 LYS 133 HG2 -0.01 -0.03 -0.04 -0.04 1.46 1.34 1xq9A1 LYS 133 HG3 -0.06 0.05 0.00 -0.04 1.46 1.42 1xq9A1 LYS 133 HD2 -0.04 0.02 -0.02 -0.04 1.69 1.61 1xq9A1 LYS 133 HD3 -0.08 -0.02 0.01 -0.04 1.68 1.54 1xq9A1 LYS 133 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1xq9A1 LYS 133 HE3 -0.06 -0.00 -0.01 -0.04 2.99 2.88 1xq9A1 LEU 134 H 0.07 0.60 0.21 -0.55 8.37 8.69 1xq9A1 LEU 134 HA 0.00 0.04 0.65 -0.75 4.35 4.30 1xq9A1 LEU 134 HB2 0.22 0.01 0.10 -0.04 1.64 1.93 1xq9A1 LEU 134 HB3 0.15 0.07 -0.03 -0.04 1.64 1.78 1xq9A1 LEU 134 HG 0.12 -0.05 -0.32 -0.04 1.64 1.34 1xq9A1 LEU 134 HD13 0.26 -0.01 -0.21 -0.04 0.93 0.93 1xq9A1 LEU 134 HD23 0.09 -0.01 -0.05 -0.04 0.89 0.87 1xq9A1 ASP 135 H -0.04 0.10 0.14 -0.55 8.40 8.05 1xq9A1 ASP 135 HA -0.29 0.19 0.81 -0.75 4.63 4.59 1xq9A1 ASP 135 HB2 -0.06 -0.11 0.08 -0.04 2.71 2.58 1xq9A1 ASP 135 HB3 -0.14 -0.01 0.09 -0.04 2.70 2.59 1xq9A1 LYS 136 H -0.41 0.20 0.12 -0.55 8.42 7.77 1xq9A1 LYS 136 HA -1.10 0.09 0.36 -0.75 4.32 2.92 1xq9A1 LYS 136 HB2 -0.48 -0.04 0.14 -0.04 1.87 1.45 1xq9A1 LYS 136 HB3 -0.56 0.05 -0.11 -0.04 1.79 1.13 1xq9A1 LYS 136 HG2 -2.69 0.03 0.04 -0.04 1.46 -1.21 1xq9A1 LYS 136 HG3 -0.61 0.01 0.03 -0.04 1.46 0.86 1xq9A1 LYS 136 HD2 -0.37 -0.02 -0.01 -0.04 1.69 1.25 1xq9A1 LYS 136 HD3 -0.61 0.02 -0.03 -0.04 1.68 1.02 1xq9A1 LYS 136 HE2 -0.13 0.00 -0.03 -0.04 2.99 2.79 1xq9A1 LYS 136 HE3 -0.11 0.02 -0.02 -0.04 2.99 2.84 1xq9A1 GLU 137 H -0.12 -0.07 -0.44 -0.55 8.60 7.42 1xq9A1 GLU 137 HA 0.14 0.18 0.35 -0.75 4.29 4.21 1xq9A1 GLU 137 HB2 -0.04 -0.05 -0.04 -0.04 2.09 1.92 1xq9A1 GLU 137 HB3 -0.00 0.04 0.04 -0.04 1.99 2.02 1xq9A1 GLU 137 HG2 -0.05 0.03 -0.02 -0.04 2.34 2.27 1xq9A1 GLU 137 HG3 -0.06 0.06 -0.10 -0.04 2.34 2.20 1xq9A1 ASP 138 H 0.04 0.10 -0.27 -0.55 8.40 7.73 1xq9A1 ASP 138 HA 0.05 0.05 0.60 -0.75 4.63 4.57 1xq9A1 ASP 138 HB2 0.05 -0.08 0.16 -0.04 2.71 2.79 1xq9A1 ASP 138 HB3 0.14 0.15 0.08 -0.04 2.70 3.04 1xq9A1 ASN 139 H 0.05 0.12 0.15 -0.55 8.53 8.30 1xq9A1 ASN 139 HA -0.04 0.24 0.52 -0.75 4.76 4.72 1xq9A1 ASN 139 HB2 0.01 0.02 0.07 -0.04 2.88 2.95 1xq9A1 ASN 139 HB3 -0.04 0.04 0.09 -0.04 2.79 2.84 1xq9A1 ASN 139 HD21 0.04 0.00 0.01 -0.04 7.03 7.03 1xq9A1 ASN 139 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 1xq9A1 ARG 140 H 0.14 -0.02 -0.23 -0.55 8.46 7.79 1xq9A1 ARG 140 HA 0.14 0.12 0.53 -0.75 4.34 4.38 1xq9A1 ARG 140 HB2 0.14 -0.01 -0.05 -0.04 1.90 1.94 1xq9A1 ARG 140 HB3 0.12 -0.02 -0.02 -0.04 1.80 1.85 1xq9A1 ARG 140 HG2 0.11 -0.01 -0.07 -0.04 1.67 1.66 1xq9A1 ARG 140 HG3 0.10 -0.09 -0.07 -0.04 1.67 1.57 1xq9A1 ARG 140 HD2 0.11 0.03 -0.10 -0.04 3.22 3.22 1xq9A1 ARG 140 HD3 0.12 0.02 -0.07 -0.04 3.22 3.24 1xq9A1 TRP 141 H 0.40 0.22 -0.48 -0.55 7.97 7.56 1xq9A1 TRP 141 HA 0.03 0.05 0.35 -0.75 4.62 4.30 1xq9A1 TRP 141 HB2 0.15 0.09 0.05 -0.04 3.23 3.47 1xq9A1 TRP 141 HB3 0.27 0.09 0.02 -0.04 3.23 3.57 1xq9A1 TRP 141 HD1 -0.15 0.06 -0.04 -0.04 7.22 7.05 1xq9A1 TRP 141 HE1 -0.66 0.13 -0.08 -0.04 10.20 9.55 1xq9A1 TRP 141 HE3 -1.02 0.12 -0.12 -0.04 7.59 6.53 1xq9A1 TRP 141 HZ2 -0.19 0.07 -0.06 -0.04 7.44 7.22 1xq9A1 TRP 141 HZ3 -0.36 0.05 -0.12 -0.04 7.13 6.66 1xq9A1 TRP 141 HH2 -0.13 -0.03 -0.02 -0.04 7.19 6.97 1xq9A1 PRO 142 HA 0.06 0.06 0.50 -0.51 4.44 4.55 1xq9A1 PRO 142 HB2 -0.72 0.04 0.02 -0.04 2.28 1.57 1xq9A1 PRO 142 HB3 -0.21 -0.03 0.11 -0.04 2.02 1.84 1xq9A1 PRO 142 HG2 -0.94 0.14 0.06 -0.04 2.03 1.25 1xq9A1 PRO 142 HG3 -0.40 -0.04 0.10 -0.04 2.03 1.66 1xq9A1 PRO 142 HD2 -0.36 0.10 0.17 -0.04 3.68 3.55 1xq9A1 PRO 142 HD3 -0.01 0.14 0.21 -0.04 3.65 3.95 1xq9A1 GLY 143 H -2.22 0.14 -0.23 -0.55 8.43 5.58 1xq9A1 GLY 143 HA2 -0.88 0.11 0.22 -0.51 4.01 2.94 1xq9A1 GLY 143 HA3 -2.85 0.02 0.26 -0.51 4.01 0.93 1xq9A1 HIS 144 H -0.20 0.40 -0.68 -0.55 8.41 7.38 1xq9A1 HIS 144 HA 0.03 0.11 0.66 -0.75 4.63 4.67 1xq9A1 HIS 144 HB2 0.10 0.23 -0.01 -0.04 3.26 3.54 1xq9A1 HIS 144 HB3 0.08 -0.09 0.06 -0.04 3.20 3.20 1xq9A1 HIS 144 HD2 0.43 0.06 -0.01 -0.04 6.97 7.40 1xq9A1 HIS 144 HE1 0.18 -0.09 -0.03 -0.04 7.75 7.76 1xq9A1 ASN 145 H -0.04 0.57 -0.03 -0.55 8.53 8.49 1xq9A1 ASN 145 HA 0.01 0.07 0.55 -0.75 4.76 4.65 1xq9A1 ASN 145 HB2 0.08 0.10 0.09 -0.04 2.88 3.11 1xq9A1 ASN 145 HB3 0.14 0.17 0.27 -0.04 2.79 3.33 1xq9A1 ASN 145 HD21 -0.05 -0.04 0.04 -0.04 7.03 6.94 1xq9A1 ASN 145 HD22 0.04 0.09 0.04 -0.04 7.74 7.87 1xq9A1 VAL 146 H -0.04 0.22 0.20 -0.55 8.24 8.07 1xq9A1 VAL 146 HA -0.06 0.10 0.18 -0.75 4.13 3.60 1xq9A1 VAL 146 HB -0.07 0.01 0.06 -0.04 2.12 2.09 1xq9A1 VAL 146 HG13 -0.03 0.03 0.07 -0.04 0.97 1.01 1xq9A1 VAL 146 HG23 -0.07 0.00 0.03 -0.04 0.95 0.88 1xq9A1 VAL 147 H -0.22 0.04 -0.45 -0.55 8.24 7.07 1xq9A1 VAL 147 HA -0.28 0.04 0.40 -0.75 4.13 3.53 1xq9A1 VAL 147 HB -0.66 0.02 0.06 -0.04 2.12 1.50 1xq9A1 VAL 147 HG13 -0.99 0.00 -0.08 -0.04 0.97 -0.13 1xq9A1 VAL 147 HG23 -0.25 -0.01 0.07 -0.04 0.95 0.72 1xq9A1 TYR 148 H -0.26 0.87 -0.24 -0.55 8.29 8.11 1xq9A1 TYR 148 HA -0.11 0.11 0.74 -0.75 4.56 4.55 1xq9A1 TYR 148 HB2 -0.23 0.17 -0.05 -0.04 3.06 2.91 1xq9A1 TYR 148 HB3 -0.24 -0.02 0.06 -0.04 2.98 2.73 1xq9A1 TYR 148 HD2 -0.10 0.19 -0.02 -0.04 7.15 7.18 1xq9A1 TYR 148 HE2 0.01 -0.05 -0.00 -0.04 6.85 6.76 1xq9A1 LYS 149 H -0.09 0.71 -0.30 -0.55 8.42 8.19 1xq9A1 LYS 149 HA -0.05 0.06 0.33 -0.75 4.32 3.91 1xq9A1 LYS 149 HB2 -0.05 -0.09 0.11 -0.04 1.87 1.80 1xq9A1 LYS 149 HB3 -0.06 0.25 0.17 -0.04 1.79 2.11 1xq9A1 LYS 149 HG2 -0.03 0.01 -0.32 -0.04 1.46 1.08 1xq9A1 LYS 149 HG3 -0.02 -0.03 -0.02 -0.04 1.46 1.35 1xq9A1 LYS 149 HD2 -0.03 -0.04 0.02 -0.04 1.69 1.60 1xq9A1 LYS 149 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 1xq9A1 LYS 149 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1xq9A1 LYS 149 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1xq9A1 ASN 150 H -0.02 0.12 -0.40 -0.55 8.53 7.68 1xq9A1 ASN 150 HA -0.01 0.15 0.52 -0.75 4.76 4.67 1xq9A1 ASN 150 HB2 -0.00 0.02 0.05 -0.04 2.88 2.91 1xq9A1 ASN 150 HB3 0.01 0.00 0.16 -0.04 2.79 2.92 1xq9A1 ASN 150 HD21 -0.02 -0.01 -0.03 -0.04 7.03 6.93 1xq9A1 ASN 150 HD22 -0.02 0.02 0.00 -0.04 7.74 7.70 1xq9A1 VAL 151 H -0.04 0.51 -0.47 -0.55 8.24 7.69 1xq9A1 VAL 151 HA -0.00 0.17 0.87 -0.75 4.13 4.41 1xq9A1 VAL 151 HB -0.12 0.08 -0.00 -0.04 2.12 2.04 1xq9A1 VAL 151 HG13 -0.45 0.04 -0.17 -0.04 0.97 0.35 1xq9A1 VAL 151 HG23 0.08 -0.04 -0.16 -0.04 0.95 0.79 1xq9A1 PRO 152 HA -0.05 0.03 0.41 -0.51 4.44 4.32 1xq9A1 PRO 152 HB2 -0.06 -0.04 0.05 -0.04 2.28 2.19 1xq9A1 PRO 152 HB3 -0.02 0.02 0.08 -0.04 2.02 2.07 1xq9A1 PRO 152 HG2 0.02 0.05 0.07 -0.04 2.03 2.14 1xq9A1 PRO 152 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 1xq9A1 PRO 152 HD2 -0.00 0.08 0.19 -0.04 3.68 3.91 1xq9A1 PRO 152 HD3 0.01 0.22 0.15 -0.04 3.65 3.98 1xq9A1 LYS 153 H -0.06 0.14 0.24 -0.55 8.42 8.18 1xq9A1 LYS 153 HA -0.31 0.16 0.39 -0.75 4.32 3.80 1xq9A1 LYS 153 HB2 0.12 -0.05 0.11 -0.04 1.87 2.01 1xq9A1 LYS 153 HB3 -0.09 -0.02 0.13 -0.04 1.79 1.77 1xq9A1 LYS 153 HG2 -0.23 0.13 0.11 -0.04 1.46 1.43 1xq9A1 LYS 153 HG3 -0.07 -0.03 0.18 -0.04 1.46 1.50 1xq9A1 LYS 153 HD2 0.13 0.04 0.05 -0.04 1.69 1.86 1xq9A1 LYS 153 HD3 0.01 0.04 0.05 -0.04 1.68 1.74 1xq9A1 LYS 153 HE2 0.10 0.00 0.02 -0.04 2.99 3.07 1xq9A1 LYS 153 HE3 0.06 -0.05 0.07 -0.04 2.99 3.03 1xq9A1 ASP 154 H -0.03 0.04 -0.25 -0.55 8.40 7.61 1xq9A1 ASP 154 HA -0.02 0.14 0.50 -0.75 4.63 4.50 1xq9A1 ASP 154 HB2 -0.01 0.04 0.06 -0.04 2.71 2.76 1xq9A1 ASP 154 HB3 0.03 0.00 0.08 -0.04 2.70 2.77 1xq9A1 ALA 155 H -0.24 0.52 -0.49 -0.55 8.40 7.63 1xq9A1 ALA 155 HA -0.13 0.10 0.64 -0.75 4.34 4.20 1xq9A1 ALA 155 HB3 -0.30 0.00 0.02 -0.04 1.41 1.09 1xq9A1 LEU 156 H -0.41 0.31 -0.25 -0.55 8.37 7.46 1xq9A1 LEU 156 HA -0.76 0.11 0.36 -0.75 4.35 3.30 1xq9A1 LEU 156 HB2 -0.67 0.04 0.10 -0.04 1.64 1.08 1xq9A1 LEU 156 HB3 -0.82 -0.03 0.01 -0.04 1.64 0.76 1xq9A1 LEU 156 HG -0.61 0.04 -0.04 -0.04 1.64 0.99 1xq9A1 LEU 156 HD13 -0.66 -0.00 -0.13 -0.04 0.93 0.10 1xq9A1 LEU 156 HD23 -0.96 -0.01 -0.16 -0.04 0.89 -0.28 1xq9A1 PRO 157 HA -0.46 0.08 0.50 -0.51 4.44 4.05 1xq9A1 PRO 157 HB2 -0.60 -0.12 -0.15 -0.04 2.28 1.37 1xq9A1 PRO 157 HB3 -0.29 0.11 0.06 -0.04 2.02 1.86 1xq9A1 PRO 157 HG2 -1.61 -0.05 0.02 -0.04 2.03 0.35 1xq9A1 PRO 157 HG3 -0.46 0.02 0.02 -0.04 2.03 1.58 1xq9A1 PRO 157 HD2 -1.17 0.04 0.19 -0.04 3.68 2.70 1xq9A1 PRO 157 HD3 -0.31 0.25 0.21 -0.04 3.65 3.76 1xq9A1 PHE 158 H -0.28 0.19 0.21 -0.55 8.34 7.90 1xq9A1 PHE 158 HA -0.13 0.14 0.70 -0.75 4.62 4.58 1xq9A1 PHE 158 HB2 -0.12 -0.01 0.10 -0.04 3.15 3.08 1xq9A1 PHE 158 HB3 -0.10 0.09 0.14 -0.04 3.06 3.15 1xq9A1 PHE 158 HD2 -0.10 -0.03 -0.06 -0.04 7.28 7.05 1xq9A1 PHE 158 HE2 -0.45 -0.03 -0.03 -0.04 7.38 6.83 1xq9A1 PHE 158 HZ -0.18 -0.02 -0.01 -0.04 7.32 7.07 1xq9A1 THR 159 H -0.16 0.25 0.11 -0.55 8.28 7.94 1xq9A1 THR 159 HA 0.13 -0.07 0.32 -0.75 4.39 4.02 1xq9A1 THR 159 HB -0.02 -0.03 -0.26 -0.04 4.32 3.96 1xq9A1 THR 159 HG23 -0.03 -0.01 -0.26 -0.04 1.22 0.89 1xq9A1 GLU 160 H 0.04 0.43 0.11 -0.55 8.60 8.63 1xq9A1 GLU 160 HA -0.02 0.13 0.84 -0.75 4.29 4.48 1xq9A1 GLU 160 HB2 0.07 -0.06 0.08 -0.04 2.09 2.13 1xq9A1 GLU 160 HB3 0.05 0.02 -0.02 -0.04 1.99 1.99 1xq9A1 GLU 160 HG2 0.00 0.01 0.06 -0.04 2.34 2.38 1xq9A1 GLU 160 HG3 -0.09 0.03 -0.24 -0.04 2.34 1.99 1xq9A1 CYS 161 H -0.02 0.11 0.16 -0.55 8.50 8.20 1xq9A1 CYS 161 HA 0.01 0.33 0.50 -0.75 4.58 4.66 1xq9A1 CYS 161 HB2 -0.04 0.03 -0.26 -0.04 2.97 2.66 1xq9A1 CYS 161 HB3 -0.01 0.08 -0.21 -0.04 2.97 2.78 1xq9A1 LEU 162 H -0.07 0.33 0.02 -0.55 8.37 8.11 1xq9A1 LEU 162 HA -0.02 -0.03 0.27 -0.75 4.35 3.81 1xq9A1 LEU 162 HB2 -0.01 0.14 0.18 -0.04 1.64 1.90 1xq9A1 LEU 162 HB3 -0.29 0.06 0.09 -0.04 1.64 1.47 1xq9A1 LEU 162 HG 0.08 0.02 0.06 -0.04 1.64 1.76 1xq9A1 LEU 162 HD13 0.27 0.03 -0.06 -0.04 0.93 1.13 1xq9A1 LEU 162 HD23 0.05 -0.03 0.07 -0.04 0.89 0.93 1xq9A1 LYS 163 H -0.46 0.34 -0.20 -0.55 8.42 7.54 1xq9A1 LYS 163 HA -0.36 0.08 0.40 -0.75 4.32 3.68 1xq9A1 LYS 163 HB2 -0.82 0.05 0.06 -0.04 1.87 1.12 1xq9A1 LYS 163 HB3 -0.23 -0.05 0.11 -0.04 1.79 1.59 1xq9A1 LYS 163 HG2 -0.02 -0.01 -0.10 -0.04 1.46 1.29 1xq9A1 LYS 163 HG3 0.11 0.02 0.03 -0.04 1.46 1.57 1xq9A1 LYS 163 HD2 0.10 0.01 -0.01 -0.04 1.69 1.75 1xq9A1 LYS 163 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.64 1xq9A1 LYS 163 HE2 0.03 0.01 -0.05 -0.04 2.99 2.95 1xq9A1 LYS 163 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 1xq9A1 ASP 164 H -0.09 0.10 -0.08 -0.55 8.40 7.78 1xq9A1 ASP 164 HA -0.00 0.06 0.47 -0.75 4.63 4.40 1xq9A1 ASP 164 HB2 -0.00 0.02 0.18 -0.04 2.71 2.87 1xq9A1 ASP 164 HB3 0.01 0.05 0.08 -0.04 2.70 2.81 1xq9A1 THR 165 H -0.02 0.36 -0.22 -0.55 8.28 7.85 1xq9A1 THR 165 HA 0.06 0.05 0.42 -0.75 4.39 4.18 1xq9A1 THR 165 HB 0.02 0.15 0.10 -0.04 4.32 4.55 1xq9A1 THR 165 HG23 0.05 -0.01 -0.25 -0.04 1.22 0.96 1xq9A1 VAL 166 H -0.02 0.65 0.02 -0.55 8.24 8.35 1xq9A1 VAL 166 HA -0.02 -0.02 0.51 -0.75 4.13 3.85 1xq9A1 VAL 166 HB 0.03 0.13 0.25 -0.04 2.12 2.49 1xq9A1 VAL 166 HG13 0.05 0.00 -0.04 -0.04 0.97 0.94 1xq9A1 VAL 166 HG23 0.09 0.04 0.07 -0.04 0.95 1.10 1xq9A1 GLU 167 H 0.01 0.60 -0.05 -0.55 8.60 8.61 1xq9A1 GLU 167 HA 0.02 -0.01 0.39 -0.75 4.29 3.94 1xq9A1 GLU 167 HB2 0.03 0.08 0.17 -0.04 2.09 2.33 1xq9A1 GLU 167 HB3 0.04 -0.04 0.05 -0.04 1.99 2.00 1xq9A1 GLU 167 HG2 0.04 -0.04 0.05 -0.04 2.34 2.35 1xq9A1 GLU 167 HG3 0.02 0.31 0.11 -0.04 2.34 2.73 1xq9A1 ARG 168 H 0.01 0.40 -0.24 -0.55 8.46 8.09 1xq9A1 ARG 168 HA -0.01 0.09 0.74 -0.75 4.34 4.41 1xq9A1 ARG 168 HB2 -0.09 -0.07 0.13 -0.04 1.90 1.82 1xq9A1 ARG 168 HB3 0.12 -0.02 0.10 -0.04 1.80 1.96 1xq9A1 ARG 168 HG2 0.11 0.02 0.08 -0.04 1.67 1.84 1xq9A1 ARG 168 HG3 -0.01 0.27 0.12 -0.04 1.67 2.01 1xq9A1 ARG 168 HD2 -0.18 0.03 -0.09 -0.04 3.22 2.94 1xq9A1 ARG 168 HD3 0.45 -0.04 -0.03 -0.04 3.22 3.55 1xq9A1 VAL 169 H -0.05 0.44 -0.08 -0.55 8.24 8.00 1xq9A1 VAL 169 HA -0.14 0.12 0.78 -0.75 4.13 4.14 1xq9A1 VAL 169 HB -0.07 0.08 0.27 -0.04 2.12 2.36 1xq9A1 VAL 169 HG13 -0.09 -0.03 -0.15 -0.04 0.97 0.66 1xq9A1 VAL 169 HG23 -0.07 0.04 0.12 -0.04 0.95 1.00 1xq9A1 LEU 170 H -0.06 0.58 0.01 -0.55 8.37 8.34 1xq9A1 LEU 170 HA -0.19 -0.04 0.26 -0.75 4.35 3.62 1xq9A1 LEU 170 HB2 -0.06 0.16 0.12 -0.04 1.64 1.82 1xq9A1 LEU 170 HB3 -0.12 -0.03 -0.04 -0.04 1.64 1.41 1xq9A1 LEU 170 HG -0.14 -0.00 -0.01 -0.04 1.64 1.45 1xq9A1 LEU 170 HD13 -0.95 -0.02 0.02 -0.04 0.93 -0.07 1xq9A1 LEU 170 HD23 -0.16 0.01 -0.04 -0.04 0.89 0.66 1xq9A1 PRO 171 HA 0.11 0.06 0.56 -0.51 4.44 4.66 1xq9A1 PRO 171 HB2 0.04 0.04 -0.01 -0.04 2.28 2.32 1xq9A1 PRO 171 HB3 0.06 0.00 0.08 -0.04 2.02 2.12 1xq9A1 PRO 171 HG2 0.03 0.07 0.11 -0.04 2.03 2.20 1xq9A1 PRO 171 HG3 0.06 -0.00 0.07 -0.04 2.03 2.12 1xq9A1 PRO 171 HD2 -0.03 0.13 -0.67 -0.04 3.68 3.08 1xq9A1 PRO 171 HD3 0.00 0.22 0.03 -0.04 3.65 3.86 1xq9A1 PHE 172 H 0.09 0.47 -0.28 -0.55 8.34 8.06 1xq9A1 PHE 172 HA -0.01 0.05 0.40 -0.75 4.62 4.31 1xq9A1 PHE 172 HB2 -0.18 0.06 0.10 -0.04 3.15 3.09 1xq9A1 PHE 172 HB3 -0.13 0.12 -0.02 -0.04 3.06 3.00 1xq9A1 PHE 172 HD2 -0.12 0.03 -0.08 -0.04 7.28 7.06 1xq9A1 PHE 172 HE2 -0.27 0.03 -0.06 -0.04 7.38 7.04 1xq9A1 PHE 172 HZ -0.05 0.03 -0.11 -0.04 7.32 7.15 1xq9A1 TRP 173 H 0.07 0.33 -0.27 -0.55 7.97 7.55 1xq9A1 TRP 173 HA -0.26 -0.06 0.61 -0.75 4.62 4.15 1xq9A1 TRP 173 HB2 -0.25 -0.02 0.02 -0.04 3.23 2.95 1xq9A1 TRP 173 HB3 -0.45 0.10 0.14 -0.04 3.23 2.98 1xq9A1 TRP 173 HD1 -1.64 0.05 -0.06 -0.04 7.22 5.53 1xq9A1 TRP 173 HE1 -0.10 0.06 -0.10 -0.04 10.20 10.02 1xq9A1 TRP 173 HE3 -0.17 -0.06 -0.04 -0.04 7.59 7.29 1xq9A1 TRP 173 HZ2 0.02 0.12 -0.06 -0.04 7.44 7.49 1xq9A1 TRP 173 HZ3 -0.09 -0.01 -0.11 -0.04 7.13 6.87 1xq9A1 TRP 173 HH2 -0.06 0.03 -0.08 -0.04 7.19 7.04 1xq9A1 PHE 174 H -0.19 0.61 0.01 -0.55 8.34 8.21 1xq9A1 PHE 174 HA -0.45 0.05 0.39 -0.75 4.62 3.85 1xq9A1 PHE 174 HB2 -0.09 0.04 0.13 -0.04 3.15 3.19 1xq9A1 PHE 174 HB3 -0.14 -0.01 -0.00 -0.04 3.06 2.87 1xq9A1 PHE 174 HD2 -0.09 -0.01 -0.05 -0.04 7.28 7.09 1xq9A1 PHE 174 HE2 0.15 0.00 -0.05 -0.04 7.38 7.44 1xq9A1 PHE 174 HZ 0.07 0.01 -0.03 -0.04 7.32 7.33 1xq9A1 ASP 175 H -0.21 0.45 -0.21 -0.55 8.40 7.88 1xq9A1 ASP 175 HA -0.32 0.13 0.67 -0.75 4.63 4.35 1xq9A1 ASP 175 HB2 -0.38 0.09 0.12 -0.04 2.71 2.50 1xq9A1 ASP 175 HB3 -0.96 -0.05 -0.04 -0.04 2.70 1.62 1xq9A1 HIS 176 H -0.56 0.29 -0.16 -0.55 8.41 7.43 1xq9A1 HIS 176 HA -0.33 0.27 1.12 -0.75 4.63 4.94 1xq9A1 HIS 176 HB2 -1.45 0.03 0.11 -0.04 3.26 1.92 1xq9A1 HIS 176 HB3 -0.47 -0.02 -0.03 -0.04 3.20 2.64 1xq9A1 HIS 176 HD2 -0.96 -0.02 -0.01 -0.04 6.97 5.94 1xq9A1 HIS 176 HE1 -0.06 -0.01 -0.06 -0.04 7.75 7.58 1xq9A1 ILE 177 H -0.58 0.40 0.29 -0.55 8.25 7.81 1xq9A1 ILE 177 HA -0.45 0.02 0.25 -0.75 4.18 3.24 1xq9A1 ILE 177 HB -0.09 -0.04 0.20 -0.04 1.89 1.92 1xq9A1 ILE 177 HG12 -0.26 -0.00 -0.04 -0.04 1.49 1.15 1xq9A1 ILE 177 HG13 -0.82 -0.01 -0.01 -0.04 1.21 0.32 1xq9A1 ILE 177 HG23 0.08 -0.00 -0.13 -0.04 0.93 0.84 1xq9A1 ILE 177 HD13 0.14 -0.01 -0.10 -0.04 0.88 0.86 1xq9A1 ALA 178 H -0.90 0.86 0.00 -0.55 8.40 7.82 1xq9A1 ALA 178 HA -0.93 -0.03 0.26 -0.75 4.34 2.88 1xq9A1 ALA 178 HB3 -1.28 0.01 -0.05 -0.04 1.41 0.05 1xq9A1 PRO 179 HA -0.19 -0.00 0.54 -0.51 4.44 4.28 1xq9A1 PRO 179 HB2 -0.16 0.07 -0.03 -0.04 2.28 2.12 1xq9A1 PRO 179 HB3 -0.13 -0.04 0.03 -0.04 2.02 1.83 1xq9A1 PRO 179 HG2 -0.24 0.27 -0.02 -0.04 2.03 2.00 1xq9A1 PRO 179 HG3 -0.19 -0.05 0.04 -0.04 2.03 1.80 1xq9A1 PRO 179 HD2 -0.39 -0.06 -0.69 -0.04 3.68 2.50 1xq9A1 PRO 179 HD3 -0.32 0.17 -0.05 -0.04 3.65 3.41 1xq9A1 ASP 180 H -0.19 0.46 -0.48 -0.55 8.40 7.64 1xq9A1 ASP 180 HA -0.04 -0.03 0.18 -0.75 4.63 3.99 1xq9A1 ASP 180 HB2 -0.01 0.26 0.15 -0.04 2.71 3.06 1xq9A1 ASP 180 HB3 0.05 -0.05 -0.11 -0.04 2.70 2.55 1xq9A1 ILE 181 H -0.19 0.44 0.05 -0.55 8.25 8.00 1xq9A1 ILE 181 HA -0.13 0.18 0.47 -0.75 4.18 3.95 1xq9A1 ILE 181 HB -0.30 0.05 0.08 -0.04 1.89 1.68 1xq9A1 ILE 181 HG12 0.02 -0.02 0.05 -0.04 1.49 1.51 1xq9A1 ILE 181 HG13 -0.12 0.20 0.07 -0.04 1.21 1.32 1xq9A1 ILE 181 HG23 -0.34 -0.02 -0.12 -0.04 0.93 0.41 1xq9A1 ILE 181 HD13 0.15 -0.04 -0.09 -0.04 0.88 0.86 1xq9A1 LEU 182 H -0.30 0.59 -0.17 -0.55 8.37 7.94 1xq9A1 LEU 182 HA -0.41 -0.01 0.38 -0.75 4.35 3.55 1xq9A1 LEU 182 HB2 -0.17 0.14 0.13 -0.04 1.64 1.70 1xq9A1 LEU 182 HB3 -0.09 -0.08 0.07 -0.04 1.64 1.50 1xq9A1 LEU 182 HG -0.21 -0.01 -0.05 -0.04 1.64 1.33 1xq9A1 LEU 182 HD13 -0.09 -0.03 -0.11 -0.04 0.93 0.67 1xq9A1 LEU 182 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 1xq9A1 ALA 183 H -0.12 0.47 -0.54 -0.55 8.40 7.67 1xq9A1 ALA 183 HA -0.01 0.05 0.63 -0.75 4.34 4.26 1xq9A1 ALA 183 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.41 1xq9A1 ASN 184 H -0.02 0.43 -0.31 -0.55 8.53 8.08 1xq9A1 ASN 184 HA 0.21 0.05 0.29 -0.75 4.76 4.56 1xq9A1 ASN 184 HB2 0.08 0.17 -0.34 -0.04 2.88 2.74 1xq9A1 ASN 184 HB3 0.08 -0.08 0.23 -0.04 2.79 2.99 1xq9A1 ASN 184 HD21 0.08 -0.04 0.02 -0.04 7.03 7.04 1xq9A1 ASN 184 HD22 0.08 -0.03 0.07 -0.04 7.74 7.82 1xq9A1 LYS 185 H 0.02 0.35 -0.21 -0.55 8.42 8.03 1xq9A1 LYS 185 HA 0.07 0.19 1.05 -0.75 4.32 4.88 1xq9A1 LYS 185 HB2 0.06 -0.09 0.05 -0.04 1.87 1.85 1xq9A1 LYS 185 HB3 0.04 0.06 -0.08 -0.04 1.79 1.77 1xq9A1 LYS 185 HG2 0.02 0.22 -0.08 -0.04 1.46 1.58 1xq9A1 LYS 185 HG3 0.06 -0.08 -0.32 -0.04 1.46 1.08 1xq9A1 LYS 185 HD2 0.04 -0.05 -0.12 -0.04 1.69 1.51 1xq9A1 LYS 185 HD3 0.04 -0.01 -0.11 -0.04 1.68 1.56 1xq9A1 LYS 185 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 1xq9A1 LYS 185 HE3 0.01 0.09 -0.06 -0.04 2.99 3.00 1xq9A1 LYS 186 H 0.11 0.12 0.14 -0.55 8.42 8.24 1xq9A1 LYS 186 HA 0.18 0.18 0.63 -0.75 4.32 4.56 1xq9A1 LYS 186 HB2 0.17 -0.14 0.19 -0.04 1.87 2.04 1xq9A1 LYS 186 HB3 0.23 0.12 0.17 -0.04 1.79 2.26 1xq9A1 LYS 186 HG2 0.10 -0.03 0.05 -0.04 1.46 1.54 1xq9A1 LYS 186 HG3 0.06 0.01 0.03 -0.04 1.46 1.52 1xq9A1 LYS 186 HD2 0.08 -0.01 0.05 -0.04 1.69 1.77 1xq9A1 LYS 186 HD3 0.16 0.08 0.10 -0.04 1.68 1.99 1xq9A1 LYS 186 HE2 0.12 0.08 -0.12 -0.04 2.99 3.03 1xq9A1 LYS 186 HE3 0.09 -0.00 0.02 -0.04 2.99 3.05 1xq9A1 VAL 187 H 0.20 0.29 0.33 -0.55 8.24 8.50 1xq9A1 VAL 187 HA 0.13 0.26 1.21 -0.75 4.13 4.97 1xq9A1 VAL 187 HB 0.17 0.02 0.01 -0.04 2.12 2.28 1xq9A1 VAL 187 HG13 0.11 0.04 -0.07 -0.04 0.97 1.01 1xq9A1 VAL 187 HG23 0.21 -0.01 -0.22 -0.04 0.95 0.89 1xq9A1 MET 188 H -0.21 0.51 0.37 -0.55 8.47 8.60 1xq9A1 MET 188 HA -0.16 0.22 0.88 -0.75 4.52 4.70 1xq9A1 MET 188 HB2 -1.55 0.03 0.05 -0.04 2.15 0.63 1xq9A1 MET 188 HB3 -1.06 -0.01 0.13 -0.04 2.03 1.06 1xq9A1 MET 188 HG2 -0.29 -0.14 -0.34 -0.04 2.63 1.82 1xq9A1 MET 188 HG3 -0.26 0.17 -0.12 -0.04 2.56 2.30 1xq9A1 MET 188 HE3 -0.26 -0.01 -0.06 -0.04 2.10 1.73 1xq9A1 VAL 189 H -0.03 0.57 0.20 -0.55 8.24 8.43 1xq9A1 VAL 189 HA 0.05 0.24 0.95 -0.75 4.13 4.62 1xq9A1 VAL 189 HB 0.02 -0.05 0.16 -0.04 2.12 2.20 1xq9A1 VAL 189 HG13 0.03 -0.02 -0.18 -0.04 0.97 0.76 1xq9A1 VAL 189 HG23 0.15 0.01 -0.13 -0.04 0.95 0.94 1xq9A1 ALA 190 H -0.05 0.50 0.11 -0.55 8.40 8.42 1xq9A1 ALA 190 HA -0.07 0.32 0.96 -0.75 4.34 4.79 1xq9A1 ALA 190 HB3 -0.07 -0.01 0.10 -0.04 1.41 1.39 1xq9A1 ALA 191 H -0.07 0.32 -0.02 -0.55 8.40 8.08 1xq9A1 ALA 191 HA -0.20 0.05 0.85 -0.75 4.34 4.28 1xq9A1 ALA 191 HB3 -0.02 0.05 0.02 -0.04 1.41 1.42 1xq9A1 HIS 192 H 0.07 0.27 0.18 -0.55 8.41 8.37 1xq9A1 HIS 192 HA 0.07 0.18 0.94 -0.75 4.63 5.07 1xq9A1 HIS 192 HB2 0.02 0.02 0.01 -0.04 3.26 3.27 1xq9A1 HIS 192 HB3 0.08 -0.03 0.18 -0.04 3.20 3.38 1xq9A1 HIS 192 HD2 -0.08 0.43 -0.02 -0.04 6.97 7.26 1xq9A1 HIS 192 HE1 -0.19 -0.02 -0.04 -0.04 7.75 7.46 1xq9A1 GLY 193 H 0.06 0.20 0.21 -0.55 8.43 8.35 1xq9A1 GLY 193 HA2 0.02 0.13 0.38 -0.51 4.01 4.03 1xq9A1 GLY 193 HA3 0.04 0.16 0.38 -0.51 4.01 4.08 1xq9A1 ASN 194 H 0.11 0.02 -0.05 -0.55 8.53 8.06 1xq9A1 ASN 194 HA 0.07 0.24 0.58 -0.75 4.76 4.90 1xq9A1 ASN 194 HB2 0.10 -0.21 0.18 -0.04 2.88 2.92 1xq9A1 ASN 194 HB3 0.08 0.06 -0.00 -0.04 2.79 2.89 1xq9A1 ASN 194 HD21 0.18 0.16 0.05 -0.04 7.03 7.39 1xq9A1 ASN 194 HD22 0.19 -0.12 0.09 -0.04 7.74 7.86 1xq9A1 SER 195 H 0.08 0.00 -0.19 -0.55 8.46 7.81 1xq9A1 SER 195 HA 0.00 0.13 0.47 -0.75 4.49 4.34 1xq9A1 SER 195 HB2 -0.02 0.02 0.02 -0.04 3.95 3.93 1xq9A1 SER 195 HB3 0.01 0.31 -0.07 -0.04 3.93 4.14 1xq9A1 LEU 196 H 0.02 0.76 0.01 -0.55 8.37 8.61 1xq9A1 LEU 196 HA -0.06 0.05 0.49 -0.75 4.35 4.08 1xq9A1 LEU 196 HB2 0.00 0.07 0.00 -0.04 1.64 1.67 1xq9A1 LEU 196 HB3 -0.02 0.00 -0.05 -0.04 1.64 1.53 1xq9A1 LEU 196 HG -0.02 -0.04 -0.10 -0.04 1.64 1.44 1xq9A1 LEU 196 HD13 -0.02 0.02 -0.39 -0.04 0.93 0.50 1xq9A1 LEU 196 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.78 1xq9A1 ARG 197 H 0.01 0.37 -0.39 -0.55 8.46 7.89 1xq9A1 ARG 197 HA -0.02 0.02 0.55 -0.75 4.34 4.14 1xq9A1 ARG 197 HB2 0.04 0.05 0.24 -0.04 1.90 2.19 1xq9A1 ARG 197 HB3 0.05 -0.01 0.05 -0.04 1.80 1.84 1xq9A1 ARG 197 HG2 0.03 -0.09 0.04 -0.04 1.67 1.61 1xq9A1 ARG 197 HG3 0.04 0.07 0.09 -0.04 1.67 1.82 1xq9A1 ARG 197 HD2 0.06 0.12 0.13 -0.04 3.22 3.49 1xq9A1 ARG 197 HD3 0.05 0.36 0.12 -0.04 3.22 3.72 1xq9A1 GLY 198 H -0.02 0.32 -0.32 -0.55 8.43 7.87 1xq9A1 GLY 198 HA2 -0.00 0.01 0.48 -0.51 4.01 3.99 1xq9A1 GLY 198 HA3 -0.04 0.06 0.34 -0.51 4.01 3.86 1xq9A1 LEU 199 H -0.13 0.31 -0.27 -0.55 8.37 7.74 1xq9A1 LEU 199 HA -0.41 0.03 0.36 -0.75 4.35 3.57 1xq9A1 LEU 199 HB2 -0.17 0.06 0.17 -0.04 1.64 1.66 1xq9A1 LEU 199 HB3 -0.28 0.05 0.04 -0.04 1.64 1.41 1xq9A1 LEU 199 HG -0.61 0.01 -0.04 -0.04 1.64 0.95 1xq9A1 LEU 199 HD13 -0.29 -0.00 -0.06 -0.04 0.93 0.54 1xq9A1 LEU 199 HD23 -0.07 -0.01 -0.05 -0.04 0.89 0.71 1xq9A1 VAL 200 H -0.17 0.57 0.01 -0.55 8.24 8.11 1xq9A1 VAL 200 HA -0.35 0.06 0.65 -0.75 4.13 3.73 1xq9A1 VAL 200 HB -0.10 -0.04 0.03 -0.04 2.12 1.97 1xq9A1 VAL 200 HG13 -0.15 0.03 -0.03 -0.04 0.97 0.78 1xq9A1 VAL 200 HG23 -0.05 0.03 -0.04 -0.04 0.95 0.84 1xq9A1 LYS 201 H -0.08 0.56 -0.26 -0.55 8.42 8.08 1xq9A1 LYS 201 HA -0.05 -0.07 0.37 -0.75 4.32 3.81 1xq9A1 LYS 201 HB2 0.01 0.09 0.13 -0.04 1.87 2.06 1xq9A1 LYS 201 HB3 -0.01 0.12 0.13 -0.04 1.79 1.99 1xq9A1 LYS 201 HG2 0.00 0.00 -0.26 -0.04 1.46 1.16 1xq9A1 LYS 201 HG3 -0.03 0.01 -0.01 -0.04 1.46 1.39 1xq9A1 LYS 201 HD2 0.05 -0.03 -0.07 -0.04 1.69 1.60 1xq9A1 LYS 201 HD3 0.11 -0.05 -0.06 -0.04 1.68 1.65 1xq9A1 LYS 201 HE2 -0.14 0.08 -0.55 -0.04 2.99 2.34 1xq9A1 LYS 201 HE3 -0.17 -0.15 -0.13 -0.04 2.99 2.50 1xq9A1 HIS 202 H -0.06 0.40 -0.21 -0.55 8.41 8.00 1xq9A1 HIS 202 HA -0.10 0.03 0.54 -0.75 4.63 4.36 1xq9A1 HIS 202 HB2 -0.21 -0.04 0.09 -0.04 3.26 3.08 1xq9A1 HIS 202 HB3 -0.44 0.11 0.14 -0.04 3.20 2.96 1xq9A1 HIS 202 HD2 -0.62 0.02 -0.15 -0.04 6.97 6.17 1xq9A1 HIS 202 HE1 0.38 -0.03 -0.03 -0.04 7.75 8.03 1xq9A1 LEU 203 H -0.30 0.47 -0.00 -0.55 8.37 7.99 1xq9A1 LEU 203 HA -0.30 0.10 0.45 -0.75 4.35 3.85 1xq9A1 LEU 203 HB2 -0.47 -0.06 0.20 -0.04 1.64 1.26 1xq9A1 LEU 203 HB3 -0.39 -0.02 0.00 -0.04 1.64 1.18 1xq9A1 LEU 203 HG -0.74 0.12 0.05 -0.04 1.64 1.03 1xq9A1 LEU 203 HD13 -0.91 -0.05 -0.12 -0.04 0.93 -0.19 1xq9A1 LEU 203 HD23 -0.34 -0.00 -0.01 -0.04 0.89 0.49 1xq9A1 ASP 204 H -0.15 0.66 -0.01 -0.55 8.40 8.34 1xq9A1 ASP 204 HA -0.01 0.11 0.52 -0.75 4.63 4.49 1xq9A1 ASP 204 HB2 -0.05 0.08 0.01 -0.04 2.71 2.71 1xq9A1 ASP 204 HB3 -0.01 -0.06 0.03 -0.04 2.70 2.62 1xq9A1 ASN 205 H -0.15 0.14 -1.00 -0.55 8.53 6.97 1xq9A1 ASN 205 HA -0.09 0.13 0.38 -0.75 4.76 4.42 1xq9A1 ASN 205 HB2 -0.11 0.11 -0.00 -0.04 2.88 2.84 1xq9A1 ASN 205 HB3 -0.05 0.01 0.04 -0.04 2.79 2.75 1xq9A1 ASN 205 HD21 -0.01 -0.09 0.00 -0.04 7.03 6.89 1xq9A1 ASN 205 HD22 -0.02 0.00 0.07 -0.04 7.74 7.75 1xq9A1 LEU 206 H -0.06 0.45 -0.00 -0.55 8.37 8.22 1xq9A1 LEU 206 HA -0.03 0.02 0.51 -0.75 4.35 4.09 1xq9A1 LEU 206 HB2 -0.04 -0.03 0.06 -0.04 1.64 1.59 1xq9A1 LEU 206 HB3 -0.04 -0.12 -0.02 -0.04 1.64 1.42 1xq9A1 LEU 206 HG -0.04 0.06 -0.17 -0.04 1.64 1.45 1xq9A1 LEU 206 HD13 -0.03 -0.02 -0.21 -0.04 0.93 0.63 1xq9A1 LEU 206 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 1xq9A1 SER 207 H -0.04 0.08 0.14 -0.55 8.46 8.10 1xq9A1 SER 207 HA -0.07 0.14 0.55 -0.75 4.49 4.37 1xq9A1 SER 207 HB2 -0.06 -0.05 0.15 -0.04 3.95 3.94 1xq9A1 SER 207 HB3 -0.04 0.14 0.16 -0.04 3.93 4.15 1xq9A1 GLU 208 H -0.18 0.15 0.10 -0.55 8.60 8.13 1xq9A1 GLU 208 HA -0.63 0.14 0.47 -0.75 4.29 3.51 1xq9A1 GLU 208 HB2 -0.21 -0.02 0.02 -0.04 2.09 1.84 1xq9A1 GLU 208 HB3 -0.71 0.01 0.04 -0.04 1.99 1.29 1xq9A1 GLU 208 HG2 -0.22 0.01 0.13 -0.04 2.34 2.22 1xq9A1 GLU 208 HG3 -0.12 0.00 0.08 -0.04 2.34 2.26 1xq9A1 ALA 209 H -0.10 0.06 -0.13 -0.55 8.40 7.68 1xq9A1 ALA 209 HA -0.04 0.09 0.29 -0.75 4.34 3.92 1xq9A1 ALA 209 HB3 -0.03 0.00 0.07 -0.04 1.41 1.41 1xq9A1 ASP 210 H -0.04 0.05 -0.12 -0.55 8.40 7.74 1xq9A1 ASP 210 HA -0.01 0.04 0.21 -0.75 4.63 4.12 1xq9A1 ASP 210 HB2 -0.02 0.00 0.05 -0.04 2.71 2.70 1xq9A1 ASP 210 HB3 -0.00 0.07 -0.01 -0.04 2.70 2.72 1xq9A1 VAL 211 H -0.05 0.38 -0.40 -0.55 8.24 7.62 1xq9A1 VAL 211 HA 0.00 0.02 0.37 -0.75 4.13 3.78 1xq9A1 VAL 211 HB -0.03 0.01 0.03 -0.04 2.12 2.09 1xq9A1 VAL 211 HG13 -0.06 0.04 -0.02 -0.04 0.97 0.88 1xq9A1 VAL 211 HG23 0.04 -0.01 0.03 -0.04 0.95 0.96 1xq9A1 LEU 212 H -0.01 0.52 -0.11 -0.55 8.37 8.22 1xq9A1 LEU 212 HA 0.08 0.07 0.63 -0.75 4.35 4.38 1xq9A1 LEU 212 HB2 0.02 0.15 0.10 -0.04 1.64 1.87 1xq9A1 LEU 212 HB3 0.06 0.02 0.05 -0.04 1.64 1.72 1xq9A1 LEU 212 HG 0.05 0.07 -0.00 -0.04 1.64 1.72 1xq9A1 LEU 212 HD13 0.06 -0.06 -0.09 -0.04 0.93 0.80 1xq9A1 LEU 212 HD23 0.21 0.01 -0.19 -0.04 0.89 0.88 1xq9A1 GLU 213 H 0.02 0.29 -0.29 -0.55 8.60 8.07 1xq9A1 GLU 213 HA 0.03 0.12 0.72 -0.75 4.29 4.40 1xq9A1 GLU 213 HB2 0.02 -0.05 0.09 -0.04 2.09 2.11 1xq9A1 GLU 213 HB3 0.01 -0.06 -0.01 -0.04 1.99 1.89 1xq9A1 GLU 213 HG2 0.01 0.44 0.08 -0.04 2.34 2.83 1xq9A1 GLU 213 HG3 0.02 -0.05 -0.12 -0.04 2.34 2.15 1xq9A1 LEU 214 H 0.03 0.21 -0.50 -0.55 8.37 7.56 1xq9A1 LEU 214 HA 0.04 0.03 0.53 -0.75 4.35 4.20 1xq9A1 LEU 214 HB2 0.03 0.01 0.00 -0.04 1.64 1.64 1xq9A1 LEU 214 HB3 0.03 0.15 0.17 -0.04 1.64 1.95 1xq9A1 LEU 214 HG 0.05 -0.05 -0.35 -0.04 1.64 1.24 1xq9A1 LEU 214 HD13 0.06 -0.00 -0.11 -0.04 0.93 0.83 1xq9A1 LEU 214 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 1xq9A1 ASN 215 H 0.05 0.21 0.14 -0.55 8.53 8.38 1xq9A1 ASN 215 HA 0.04 0.12 0.87 -0.75 4.76 5.04 1xq9A1 ASN 215 HB2 0.03 -0.01 0.09 -0.04 2.88 2.95 1xq9A1 ASN 215 HB3 0.02 0.01 -0.07 -0.04 2.79 2.71 1xq9A1 ASN 215 HD21 0.03 -0.02 -0.07 -0.04 7.03 6.93 1xq9A1 ASN 215 HD22 0.02 -0.01 -0.04 -0.04 7.74 7.67 1xq9A1 ILE 216 H 0.04 0.14 0.03 -0.55 8.25 7.92 1xq9A1 ILE 216 HA 0.10 0.21 0.73 -0.75 4.18 4.46 1xq9A1 ILE 216 HB 0.03 -0.12 0.12 -0.04 1.89 1.88 1xq9A1 ILE 216 HG12 0.12 0.05 -0.10 -0.04 1.49 1.52 1xq9A1 ILE 216 HG13 0.07 -0.01 -0.21 -0.04 1.21 1.02 1xq9A1 ILE 216 HG23 0.07 0.03 -0.18 -0.04 0.93 0.80 1xq9A1 ILE 216 HD13 0.03 0.00 -0.13 -0.04 0.88 0.74 1xq9A1 PRO 217 HA -0.06 0.02 0.45 -0.51 4.44 4.34 1xq9A1 PRO 217 HB2 -0.16 0.02 -0.03 -0.04 2.28 2.07 1xq9A1 PRO 217 HB3 -0.14 0.27 0.14 -0.04 2.02 2.26 1xq9A1 PRO 217 HG2 -0.47 -0.02 -0.02 -0.04 2.03 1.48 1xq9A1 PRO 217 HG3 -0.51 0.05 -0.02 -0.04 2.03 1.51 1xq9A1 PRO 217 HD2 -0.05 0.03 0.21 -0.04 3.68 3.83 1xq9A1 PRO 217 HD3 -0.09 0.33 0.22 -0.04 3.65 4.07 1xq9A1 THR 218 H -0.06 0.09 0.16 -0.55 8.28 7.92 1xq9A1 THR 218 HA -0.10 0.09 0.39 -0.75 4.39 4.02 1xq9A1 THR 218 HB -0.06 0.05 -0.02 -0.04 4.32 4.25 1xq9A1 THR 218 HG23 -0.08 -0.01 0.04 -0.04 1.22 1.13 1xq9A1 GLY 219 H -0.05 0.25 -0.30 -0.55 8.43 7.78 1xq9A1 GLY 219 HA2 -0.02 0.06 0.19 -0.51 4.01 3.74 1xq9A1 GLY 219 HA3 -0.02 -0.05 0.31 -0.51 4.01 3.75 1xq9A1 VAL 220 H -0.06 0.17 -0.51 -0.55 8.24 7.29 1xq9A1 VAL 220 HA -0.06 0.26 0.94 -0.75 4.13 4.51 1xq9A1 VAL 220 HB -0.21 0.01 -0.11 -0.04 2.12 1.78 1xq9A1 VAL 220 HG13 -0.14 0.03 -0.29 -0.04 0.97 0.54 1xq9A1 VAL 220 HG23 -0.16 0.02 -0.23 -0.04 0.95 0.55 1xq9A1 PRO 221 HA 0.00 0.13 0.48 -0.51 4.44 4.54 1xq9A1 PRO 221 HB2 -0.08 -0.06 0.06 -0.04 2.28 2.15 1xq9A1 PRO 221 HB3 -0.07 0.04 -0.01 -0.04 2.02 1.95 1xq9A1 PRO 221 HG2 -0.03 0.08 0.10 -0.04 2.03 2.14 1xq9A1 PRO 221 HG3 -0.01 -0.00 0.01 -0.04 2.03 1.99 1xq9A1 PRO 221 HD2 -0.09 0.25 0.25 -0.04 3.68 4.04 1xq9A1 PRO 221 HD3 -0.04 0.22 0.24 -0.04 3.65 4.02 1xq9A1 LEU 222 H 0.01 0.85 0.35 -0.55 8.37 9.04 1xq9A1 LEU 222 HA -0.17 0.11 0.78 -0.75 4.35 4.32 1xq9A1 LEU 222 HB2 0.12 0.04 -0.03 -0.04 1.64 1.73 1xq9A1 LEU 222 HB3 0.04 -0.02 0.20 -0.04 1.64 1.82 1xq9A1 LEU 222 HG 0.00 -0.03 -0.20 -0.04 1.64 1.37 1xq9A1 LEU 222 HD13 -0.62 0.01 -0.20 -0.04 0.93 0.08 1xq9A1 LEU 222 HD23 0.06 -0.02 -0.09 -0.04 0.89 0.80 1xq9A1 VAL 223 H -0.36 0.69 0.25 -0.55 8.24 8.27 1xq9A1 VAL 223 HA -0.12 0.24 0.89 -0.75 4.13 4.39 1xq9A1 VAL 223 HB -1.26 -0.02 0.18 -0.04 2.12 0.98 1xq9A1 VAL 223 HG13 -0.08 0.00 -0.18 -0.04 0.97 0.67 1xq9A1 VAL 223 HG23 -0.28 -0.01 -0.08 -0.04 0.95 0.54 1xq9A1 TYR 224 H 0.13 0.79 0.45 -0.55 8.29 9.11 1xq9A1 TYR 224 HA -0.01 0.16 1.07 -0.75 4.56 5.03 1xq9A1 TYR 224 HB2 -0.00 0.00 0.16 -0.04 3.06 3.18 1xq9A1 TYR 224 HB3 0.04 0.01 -0.10 -0.04 2.98 2.88 1xq9A1 TYR 224 HD2 -0.05 0.04 -0.11 -0.04 7.15 6.98 1xq9A1 TYR 224 HE2 -0.19 -0.00 -0.12 -0.04 6.85 6.49 1xq9A1 GLU 225 H 0.11 0.58 0.35 -0.55 8.60 9.10 1xq9A1 GLU 225 HA 0.17 0.33 0.99 -0.75 4.29 5.02 1xq9A1 GLU 225 HB2 0.13 -0.13 0.29 -0.04 2.09 2.34 1xq9A1 GLU 225 HB3 0.13 0.02 0.02 -0.04 1.99 2.12 1xq9A1 GLU 225 HG2 0.18 -0.02 -0.21 -0.04 2.34 2.25 1xq9A1 GLU 225 HG3 0.25 -0.05 -0.09 -0.04 2.34 2.42 1xq9A1 LEU 226 H 0.22 0.74 0.31 -0.55 8.37 9.09 1xq9A1 LEU 226 HA 0.18 0.19 0.88 -0.75 4.35 4.85 1xq9A1 LEU 226 HB2 0.32 -0.00 -0.08 -0.04 1.64 1.83 1xq9A1 LEU 226 HB3 0.23 -0.02 -0.25 -0.04 1.64 1.55 1xq9A1 LEU 226 HG 0.24 -0.02 -0.35 -0.04 1.64 1.47 1xq9A1 LEU 226 HD13 0.25 0.02 -0.13 -0.04 0.93 1.03 1xq9A1 LEU 226 HD23 0.17 0.03 -0.38 -0.04 0.89 0.67 1xq9A1 ASP 227 H 0.14 0.56 0.14 -0.55 8.40 8.69 1xq9A1 ASP 227 HA 0.03 0.29 0.81 -0.75 4.63 5.01 1xq9A1 ASP 227 HB2 0.04 -0.04 0.23 -0.04 2.71 2.89 1xq9A1 ASP 227 HB3 0.06 0.07 0.09 -0.04 2.70 2.88 1xq9A1 GLU 228 H 0.03 0.21 0.19 -0.55 8.60 8.48 1xq9A1 GLU 228 HA 0.24 0.14 0.36 -0.75 4.29 4.28 1xq9A1 GLU 228 HB2 0.01 0.05 0.15 -0.04 2.09 2.25 1xq9A1 GLU 228 HB3 0.05 -0.04 0.09 -0.04 1.99 2.04 1xq9A1 GLU 228 HG2 0.05 -0.02 0.01 -0.04 2.34 2.34 1xq9A1 GLU 228 HG3 0.08 -0.00 -0.06 -0.04 2.34 2.32 1xq9A1 ASN 229 H 0.11 0.02 -0.36 -0.55 8.53 7.75 1xq9A1 ASN 229 HA 0.10 0.25 0.84 -0.75 4.76 5.20 1xq9A1 ASN 229 HB2 0.08 -0.03 0.04 -0.04 2.88 2.93 1xq9A1 ASN 229 HB3 0.07 0.04 0.13 -0.04 2.79 2.99 1xq9A1 ASN 229 HD21 0.04 0.01 -0.01 -0.04 7.03 7.03 1xq9A1 ASN 229 HD22 0.05 0.02 -0.00 -0.04 7.74 7.77 1xq9A1 LEU 230 H 0.22 0.53 -0.38 -0.55 8.37 8.19 1xq9A1 LEU 230 HA 0.23 0.06 0.17 -0.75 4.35 4.06 1xq9A1 LEU 230 HB2 0.27 0.09 -0.04 -0.04 1.64 1.93 1xq9A1 LEU 230 HB3 0.32 -0.06 0.07 -0.04 1.64 1.92 1xq9A1 LEU 230 HG 0.08 -0.00 -0.35 -0.04 1.64 1.33 1xq9A1 LEU 230 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.73 1xq9A1 LEU 230 HD23 -0.07 0.02 -0.12 -0.04 0.89 0.68 1xq9A1 LYS 231 H 0.12 -0.08 -0.51 -0.55 8.42 7.40 1xq9A1 LYS 231 HA 0.06 0.29 0.87 -0.75 4.32 4.79 1xq9A1 LYS 231 HB2 0.04 0.09 0.12 -0.04 1.87 2.07 1xq9A1 LYS 231 HB3 0.06 0.00 0.03 -0.04 1.79 1.84 1xq9A1 LYS 231 HG2 0.07 -0.20 0.01 -0.04 1.46 1.30 1xq9A1 LYS 231 HG3 0.06 0.23 -0.14 -0.04 1.46 1.56 1xq9A1 LYS 231 HD2 0.04 0.01 0.00 -0.04 1.69 1.70 1xq9A1 LYS 231 HD3 0.04 -0.09 -0.00 -0.04 1.68 1.59 1xq9A1 LYS 231 HE2 0.03 -0.07 -0.00 -0.04 2.99 2.91 1xq9A1 LYS 231 HE3 0.04 0.04 -0.01 -0.04 2.99 3.01 1xq9A1 PRO 232 HA 0.19 0.12 0.43 -0.51 4.44 4.67 1xq9A1 PRO 232 HB2 0.17 0.01 -0.14 -0.04 2.28 2.27 1xq9A1 PRO 232 HB3 0.33 -0.01 -0.02 -0.04 2.02 2.28 1xq9A1 PRO 232 HG2 0.13 0.03 -0.18 -0.04 2.03 1.96 1xq9A1 PRO 232 HG3 0.13 -0.04 -0.06 -0.04 2.03 2.02 1xq9A1 PRO 232 HD2 0.04 0.14 0.20 -0.04 3.68 4.02 1xq9A1 PRO 232 HD3 0.02 0.24 0.26 -0.04 3.65 4.13 1xq9A1 ILE 233 H 0.14 0.62 0.46 -0.55 8.25 8.91 1xq9A1 ILE 233 HA 0.07 0.12 0.79 -0.75 4.18 4.41 1xq9A1 ILE 233 HB 0.09 0.03 0.07 -0.04 1.89 2.05 1xq9A1 ILE 233 HG12 0.05 -0.00 -0.01 -0.04 1.49 1.49 1xq9A1 ILE 233 HG13 0.08 0.02 -0.18 -0.04 1.21 1.08 1xq9A1 ILE 233 HG23 0.05 -0.02 -0.12 -0.04 0.93 0.80 1xq9A1 ILE 233 HD13 0.05 -0.01 -0.18 -0.04 0.88 0.70 1xq9A1 LYS 234 H 0.10 0.28 0.38 -0.55 8.42 8.62 1xq9A1 LYS 234 HA 0.01 0.11 0.43 -0.75 4.32 4.12 1xq9A1 LYS 234 HB2 0.00 -0.02 0.12 -0.04 1.87 1.93 1xq9A1 LYS 234 HB3 0.03 0.13 -0.06 -0.04 1.79 1.85 1xq9A1 LYS 234 HG2 0.13 -0.08 -0.07 -0.04 1.46 1.40 1xq9A1 LYS 234 HG3 0.23 0.01 -0.23 -0.04 1.46 1.43 1xq9A1 LYS 234 HD2 0.03 -0.00 -0.08 -0.04 1.69 1.59 1xq9A1 LYS 234 HD3 0.03 0.03 -0.10 -0.04 1.68 1.60 1xq9A1 LYS 234 HE2 0.12 -0.02 -0.09 -0.04 2.99 2.95 1xq9A1 LYS 234 HE3 0.08 0.01 -0.09 -0.04 2.99 2.95 1xq9A1 HIS 235 H -0.26 0.26 0.17 -0.55 8.41 8.03 1xq9A1 HIS 235 HA -0.41 0.32 0.81 -0.75 4.63 4.59 1xq9A1 HIS 235 HB2 -1.25 0.05 -0.00 -0.04 3.26 2.02 1xq9A1 HIS 235 HB3 -1.13 0.00 -0.07 -0.04 3.20 1.96 1xq9A1 HIS 235 HD2 -0.13 0.01 -0.13 -0.04 6.97 6.68 1xq9A1 HIS 235 HE1 -0.13 -0.01 -0.07 -0.04 7.75 7.50 1xq9A1 TYR 236 H -0.58 0.64 0.32 -0.55 8.29 8.12 1xq9A1 TYR 236 HA -0.24 0.14 0.96 -0.75 4.56 4.67 1xq9A1 TYR 236 HB2 -0.04 0.06 -0.05 -0.04 3.06 2.99 1xq9A1 TYR 236 HB3 -0.10 0.03 -0.13 -0.04 2.98 2.73 1xq9A1 TYR 236 HD2 -0.02 -0.03 -0.34 -0.04 7.15 6.73 1xq9A1 TYR 236 HE2 0.12 0.01 -0.13 -0.04 6.85 6.81 1xq9A1 TYR 237 H 0.10 0.14 0.16 -0.55 8.29 8.14 1xq9A1 TYR 237 HA -0.04 0.33 0.86 -0.75 4.56 4.95 1xq9A1 TYR 237 HB2 0.00 -0.06 0.12 -0.04 3.06 3.08 1xq9A1 TYR 237 HB3 -0.04 -0.00 -0.14 -0.04 2.98 2.76 1xq9A1 TYR 237 HD2 -0.02 0.14 -0.12 -0.04 7.15 7.11 1xq9A1 TYR 237 HE2 0.01 0.03 -0.09 -0.04 6.85 6.76 1xq9A1 LEU 238 H 0.06 0.46 0.15 -0.55 8.37 8.50 1xq9A1 LEU 238 HA 0.06 0.11 0.70 -0.75 4.35 4.46 1xq9A1 LEU 238 HB2 -0.04 0.02 0.15 -0.04 1.64 1.73 1xq9A1 LEU 238 HB3 -0.16 -0.02 0.13 -0.04 1.64 1.55 1xq9A1 LEU 238 HG 0.23 -0.00 -0.07 -0.04 1.64 1.76 1xq9A1 LEU 238 HD13 0.19 0.01 -0.11 -0.04 0.93 0.98 1xq9A1 LEU 238 HD23 0.40 0.00 -0.06 -0.04 0.89 1.20 1xq9A1 LEU 239 H -0.07 0.51 0.06 -0.55 8.37 8.33 1xq9A1 LEU 239 HA -0.65 0.11 0.31 -0.75 4.35 3.37 1xq9A1 LEU 239 HB2 -0.13 0.00 -0.25 -0.04 1.64 1.22 1xq9A1 LEU 239 HB3 -0.10 -0.08 -0.06 -0.04 1.64 1.36 1xq9A1 LEU 239 HG -0.21 0.21 0.07 -0.04 1.64 1.67 1xq9A1 LEU 239 HD13 -0.10 -0.03 -0.11 -0.04 0.93 0.65 1xq9A1 LEU 239 HD23 -0.19 -0.02 0.12 -0.04 0.89 0.75 1xq9A1 ASP 240 H -0.00 0.15 0.14 -0.55 8.40 8.14 1xq9A1 ASP 240 HA 0.08 0.18 0.71 -0.75 4.63 4.85 1xq9A1 ASP 240 HB2 0.08 0.09 0.11 -0.04 2.71 2.94 1xq9A1 ASP 240 HB3 0.15 0.11 0.15 -0.04 2.70 3.06 1xq9A1 SER 241 H 0.03 0.26 0.16 -0.55 8.46 8.36 1xq9A1 SER 241 HA 0.01 0.03 0.30 -0.75 4.49 4.08 1xq9A1 SER 241 HB2 0.02 0.03 0.18 -0.04 3.95 4.14 1xq9A1 SER 241 HB3 0.01 0.03 0.22 -0.04 3.93 4.16 1xq9A1 GLU 242 H 0.01 0.20 -0.56 -0.55 8.60 7.71 1xq9A1 GLU 242 HA 0.00 0.23 0.80 -0.75 4.29 4.57 1xq9A1 GLU 242 HB2 0.02 -0.04 -0.01 -0.04 2.09 2.02 1xq9A1 GLU 242 HB3 0.01 0.04 0.01 -0.04 1.99 2.00 1xq9A1 GLU 242 HG2 0.02 -0.07 -0.31 -0.04 2.34 1.94 1xq9A1 GLU 242 HG3 0.01 0.02 -0.05 -0.04 2.34 2.28 1xq9A1 GLU 243 H 0.00 0.20 0.21 -0.55 8.60 8.46 1xq9A1 GLU 243 HA -0.01 0.15 0.76 -0.75 4.29 4.43 1xq9A1 GLU 243 HB2 -0.01 0.02 0.21 -0.04 2.09 2.26 1xq9A1 GLU 243 HB3 -0.02 0.06 0.01 -0.04 1.99 1.99 1xq9A1 GLU 243 HG2 0.00 0.03 0.05 -0.04 2.34 2.39 1xq9A1 GLU 243 HG3 0.01 -0.05 0.01 -0.04 2.34 2.28 1xq9A1 LEU 244 H -0.03 0.36 0.05 -0.55 8.37 8.20 1xq9A1 LEU 244 HA -0.10 0.10 0.25 -0.75 4.35 3.85 1xq9A1 LEU 244 HB2 -0.05 0.02 -0.11 -0.04 1.64 1.45 1xq9A1 LEU 244 HB3 -0.02 -0.09 -0.07 -0.04 1.64 1.42 1xq9A1 LEU 244 HG -0.04 0.04 -0.32 -0.04 1.64 1.29 1xq9A1 LEU 244 HD13 -0.26 0.01 -0.11 -0.04 0.93 0.53 1xq9A1 LEU 244 HD23 0.08 0.02 -0.08 -0.04 0.89 0.87 1xq9A1 LYS 245 H -0.02 0.05 -0.43 -0.55 8.42 7.47 1xq9A1 LYS 245 HA -0.01 0.10 0.34 -0.75 4.32 3.99 1xq9A1 LYS 245 HB2 -0.00 0.02 -0.05 -0.04 1.87 1.80 1xq9A1 LYS 245 HB3 -0.00 0.04 -0.04 -0.04 1.79 1.74 1xq9A1 LYS 245 HG2 0.00 0.00 -0.02 -0.04 1.46 1.40 1xq9A1 LYS 245 HG3 0.00 0.01 -0.07 -0.04 1.46 1.37 1xq9A1 LYS 245 HD2 0.00 -0.01 0.00 -0.04 1.69 1.65 1xq9A1 LYS 245 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1xq9A1 LYS 245 HE2 0.01 0.14 0.12 -0.04 2.99 3.22 1xq9A1 LYS 245 HE3 0.00 -0.03 0.07 -0.04 2.99 2.99 1xq9A1 LYS 246 H -0.02 0.18 -0.43 -0.55 8.42 7.60 1xq9A1 LYS 246 HA -0.01 0.04 0.43 -0.75 4.32 4.02 1xq9A1 LYS 246 HB2 -0.01 0.10 0.17 -0.04 1.87 2.09 1xq9A1 LYS 246 HB3 -0.02 0.07 0.19 -0.04 1.79 1.99 1xq9A1 LYS 246 HG2 -0.01 -0.02 -0.10 -0.04 1.46 1.29 1xq9A1 LYS 246 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.43 1xq9A1 LYS 246 HD2 -0.00 0.03 0.03 -0.04 1.69 1.71 1xq9A1 LYS 246 HD3 -0.00 -0.04 0.00 -0.04 1.68 1.60 1xq9A1 LYS 246 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1xq9A1 LYS 246 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1xq9A1 LYS 247 H -0.04 0.92 -0.02 -0.55 8.42 8.72 1xq9A1 LYS 247 HA -0.04 -0.07 0.27 -0.75 4.32 3.72 1xq9A1 LYS 247 HB2 -0.06 -0.03 0.02 -0.04 1.87 1.76 1xq9A1 LYS 247 HB3 -0.10 0.04 0.01 -0.04 1.79 1.70 1xq9A1 LYS 247 HG2 -0.11 0.01 -0.08 -0.04 1.46 1.24 1xq9A1 LYS 247 HG3 -0.11 -0.06 0.07 -0.04 1.46 1.32 1xq9A1 LYS 247 HD2 -0.05 -0.08 0.07 -0.04 1.69 1.59 1xq9A1 LYS 247 HD3 -0.04 -0.02 0.06 -0.04 1.68 1.63 1xq9A1 LYS 247 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.86 1xq9A1 LYS 247 HE3 -0.05 0.05 -0.05 -0.04 2.99 2.90 1xq9A1 MET 248 H -0.04 0.32 -1.01 -0.55 8.47 7.19 1xq9A1 MET 248 HA -0.06 0.07 0.79 -0.75 4.52 4.57 1xq9A1 MET 248 HB2 -0.02 0.12 0.16 -0.04 2.15 2.36 1xq9A1 MET 248 HB3 -0.02 -0.05 0.10 -0.04 2.03 2.02 1xq9A1 MET 248 HG2 -0.11 0.15 -0.17 -0.04 2.63 2.46 1xq9A1 MET 248 HG3 -0.03 -0.12 -0.11 -0.04 2.56 2.26 1xq9A1 MET 248 HE3 0.08 -0.02 -0.02 -0.04 2.10 2.10 1xq9A1 ASP 249 H -0.03 0.24 -0.15 -0.55 8.40 7.91 1xq9A1 ASP 249 HA 0.00 0.11 0.15 -0.75 4.63 4.13 1xq9A1 ASP 249 HB2 0.00 -0.08 0.04 -0.04 2.71 2.64 1xq9A1 ASP 249 HB3 -0.00 0.09 0.14 -0.04 2.70 2.89