============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. TYR 9 0.840 52.860 33.050 42.673 -99.200 -91.000 TYR 15 0.840 64.680 41.884 42.224 -99.200 -91.000 HIS 21 0.900 62.393 51.475 46.594 -99.200 -91.000 HIS 28 0.900 75.872 47.337 47.353 -99.200 -91.000 TYR 34 0.840 64.083 38.171 46.287 -99.200 -91.000 TRP 46 1.040 65.408 38.359 60.024 -99.200 -91.000 TRP6 46 1.020 63.440 39.492 60.723 -99.200 -91.000 HIS 61 0.900 65.699 64.034 50.565 -99.200 -91.000 PHE 63 1.000 68.766 67.193 48.591 -99.200 -91.000 TYR 77 0.840 74.537 41.845 61.019 -99.200 -91.000 PHE 80 1.000 69.067 35.733 55.155 -99.200 -91.000 PHE 84 1.000 72.183 41.904 56.627 -99.200 -91.000 HIS 92 0.900 79.887 50.686 58.991 -99.200 -91.000 TYR 95 0.840 85.658 46.303 58.704 -99.200 -91.000 HIS 102 0.900 85.604 47.102 65.556 -99.200 -91.000 TYR 115 0.840 88.057 69.820 82.039 -99.200 -91.000 PHE 116 1.000 86.372 68.182 73.915 -99.200 -91.000 TYR 120 0.840 85.041 78.903 72.314 -99.200 -91.000 TYR 168 0.840 63.859 48.661 84.205 -99.200 -91.000 TYR 169 0.840 62.671 55.688 87.027 -99.200 -91.000 HIS 186 0.900 65.853 67.478 78.067 -99.200 -91.000 PHE 187 1.000 68.563 61.100 82.401 -99.200 -91.000 PHE 189 1.000 62.703 54.202 75.694 -99.200 -91.000 TRP 206 1.040 55.989 51.733 73.105 -99.200 -91.000 TRP6 206 1.020 58.299 51.629 72.592 -99.200 -91.000 TRP 213 1.040 69.662 51.254 86.145 -99.200 -91.000 TRP6 213 1.020 71.820 52.168 85.823 -99.200 -91.000 HIS 214 0.900 67.918 57.999 86.659 -99.200 -91.000 PHE 220 1.000 76.716 53.766 82.582 -99.200 -91.000 TRP 223 1.040 66.920 55.464 76.880 -99.200 -91.000 TRP6 223 1.020 66.812 56.833 74.958 -99.200 -91.000 HIS 229 0.900 68.753 42.030 72.437 -99.200 -91.000 PHE 245 1.000 86.310 56.042 75.975 -99.200 -91.000 PHE 248 1.000 80.820 54.076 76.289 -99.200 -91.000 TRP 264 1.040 71.766 35.374 80.495 -99.200 -91.000 TRP6 264 1.020 70.238 34.772 78.793 -99.200 -91.000 PHE 266 1.000 77.513 43.177 76.757 -99.200 -91.000 TRP 268 1.040 83.339 41.556 69.841 -99.200 -91.000 TRP6 268 1.020 85.029 39.950 69.429 -99.200 -91.000 TYR 274 0.840 81.011 44.901 71.819 -99.200 -91.000 HIS 291 0.900 74.088 68.982 72.320 -99.200 -91.000 PHE 303 1.000 81.191 74.057 60.691 -99.200 -91.000 PHE 329 1.000 76.154 74.294 63.998 -99.200 -91.000 TYR 354 0.840 92.195 72.405 62.770 -99.200 -91.000 HIS 376 0.900 97.472 52.752 59.115 -99.200 -91.000 HIS 379 0.900 96.040 46.535 66.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qk1H1 ALA 1 HA 0.01 -0.09 0.19 -0.75 4.34 3.69 1qk1H1 ALA 1 HB3 0.01 -0.00 0.02 -0.04 1.41 1.40 1qk1H1 ALA 2 H 0.01 0.08 0.12 -0.55 8.40 8.06 1qk1H1 ALA 2 HA 0.00 0.15 0.65 -0.75 4.34 4.39 1qk1H1 ALA 2 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 1qk1H1 SER 3 H 0.00 0.17 0.08 -0.55 8.46 8.17 1qk1H1 SER 3 HA 0.00 0.13 0.42 -0.75 4.49 4.29 1qk1H1 SER 3 HB2 0.00 -0.00 0.01 -0.04 3.95 3.92 1qk1H1 SER 3 HB3 0.00 0.17 -0.02 -0.04 3.93 4.04 1qk1H1 GLU 4 H 0.00 0.32 0.13 -0.55 8.60 8.50 1qk1H1 GLU 4 HA 0.00 0.08 0.73 -0.75 4.29 4.35 1qk1H1 GLU 4 HB2 0.00 0.04 -0.22 -0.04 2.09 1.87 1qk1H1 GLU 4 HB3 0.00 0.08 -0.00 -0.04 1.99 2.03 1qk1H1 GLU 4 HG2 0.00 0.07 -0.04 -0.04 2.34 2.33 1qk1H1 GLU 4 HG3 -0.00 -0.21 0.02 -0.04 2.34 2.11 1qk1H1 ARG 5 H -0.00 0.09 0.16 -0.55 8.46 8.16 1qk1H1 ARG 5 HA -0.00 0.24 0.90 -0.75 4.34 4.72 1qk1H1 ARG 5 HB2 -0.01 -0.01 -0.00 -0.04 1.90 1.85 1qk1H1 ARG 5 HB3 -0.01 0.02 0.10 -0.04 1.80 1.87 1qk1H1 ARG 5 HG2 -0.00 -0.10 -0.14 -0.04 1.67 1.38 1qk1H1 ARG 5 HG3 -0.00 0.01 -0.02 -0.04 1.67 1.62 1qk1H1 ARG 5 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 1qk1H1 ARG 5 HD3 -0.00 0.05 -0.12 -0.04 3.22 3.11 1qk1H1 ARG 6 H -0.01 -0.07 0.05 -0.55 8.46 7.88 1qk1H1 ARG 6 HA -0.02 0.08 0.55 -0.75 4.34 4.19 1qk1H1 ARG 6 HB2 -0.01 -0.03 0.05 -0.04 1.90 1.87 1qk1H1 ARG 6 HB3 -0.02 0.10 -0.02 -0.04 1.80 1.82 1qk1H1 ARG 6 HG2 -0.01 -0.07 0.01 -0.04 1.67 1.55 1qk1H1 ARG 6 HG3 -0.01 0.01 0.03 -0.04 1.67 1.66 1qk1H1 ARG 6 HD2 -0.02 0.01 0.04 -0.04 3.22 3.21 1qk1H1 ARG 6 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.16 1qk1H1 ARG 7 H -0.04 0.10 0.12 -0.55 8.46 8.08 1qk1H1 ARG 7 HA -0.02 0.17 0.76 -0.75 4.34 4.50 1qk1H1 ARG 7 HB2 -0.07 -0.06 0.05 -0.04 1.90 1.79 1qk1H1 ARG 7 HB3 -0.04 0.14 -0.04 -0.04 1.80 1.82 1qk1H1 ARG 7 HG2 -0.03 0.01 -0.06 -0.04 1.67 1.55 1qk1H1 ARG 7 HG3 -0.03 -0.02 0.00 -0.04 1.67 1.58 1qk1H1 ARG 7 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.18 1qk1H1 ARG 7 HD3 -0.01 0.04 -0.07 -0.04 3.22 3.13 1qk1H1 LEU 8 H -0.01 0.13 0.10 -0.55 8.37 8.04 1qk1H1 LEU 8 HA 0.00 0.09 0.62 -0.75 4.35 4.31 1qk1H1 LEU 8 HB2 0.03 -0.03 0.02 -0.04 1.64 1.61 1qk1H1 LEU 8 HB3 0.06 0.12 0.02 -0.04 1.64 1.80 1qk1H1 LEU 8 HG 0.01 -0.01 -0.04 -0.04 1.64 1.56 1qk1H1 LEU 8 HD13 0.03 0.01 -0.02 -0.04 0.93 0.90 1qk1H1 LEU 8 HD23 0.03 0.00 -0.03 -0.04 0.89 0.85 1qk1H1 TYR 9 H 0.16 0.09 0.10 -0.55 8.29 8.09 1qk1H1 TYR 9 HA 0.02 0.06 0.47 -0.75 4.56 4.34 1qk1H1 TYR 9 HB2 0.02 -0.04 0.11 -0.04 3.06 3.10 1qk1H1 TYR 9 HB3 0.03 0.08 -0.07 -0.04 2.98 2.98 1qk1H1 TYR 9 HD2 0.01 -0.01 0.04 -0.04 7.15 7.16 1qk1H1 TYR 9 HE2 0.01 -0.01 0.00 -0.04 6.85 6.81 1qk1H1 PRO 10 HA 0.07 0.18 0.46 -0.51 4.44 4.64 1qk1H1 PRO 10 HB2 0.05 -0.09 0.05 -0.04 2.28 2.25 1qk1H1 PRO 10 HB3 0.04 0.08 0.11 -0.04 2.02 2.21 1qk1H1 PRO 10 HG2 0.09 -0.10 0.05 -0.04 2.03 2.03 1qk1H1 PRO 10 HG3 0.05 0.06 0.07 -0.04 2.03 2.17 1qk1H1 PRO 10 HD2 0.16 0.05 0.22 -0.04 3.68 4.07 1qk1H1 PRO 10 HD3 0.04 0.22 0.19 -0.04 3.65 4.07 1qk1H1 PRO 11 HA 0.19 0.12 0.36 -0.51 4.44 4.60 1qk1H1 PRO 11 HB2 0.12 -0.04 0.09 -0.04 2.28 2.41 1qk1H1 PRO 11 HB3 0.17 0.05 0.02 -0.04 2.02 2.23 1qk1H1 PRO 11 HG2 0.05 0.06 0.12 -0.04 2.03 2.22 1qk1H1 PRO 11 HG3 0.06 0.11 0.10 -0.04 2.03 2.25 1qk1H1 PRO 11 HD2 0.06 0.06 0.20 -0.04 3.68 3.95 1qk1H1 PRO 11 HD3 0.06 0.19 0.20 -0.04 3.65 4.06 1qk1H1 SER 12 H 0.07 0.12 -0.19 -0.55 8.46 7.91 1qk1H1 SER 12 HA 0.01 0.06 0.34 -0.75 4.49 4.15 1qk1H1 SER 12 HB2 0.01 -0.00 -0.02 -0.04 3.95 3.90 1qk1H1 SER 12 HB3 -0.04 0.06 0.01 -0.04 3.93 3.91 1qk1H1 ALA 13 H 0.09 0.39 -0.50 -0.55 8.40 7.83 1qk1H1 ALA 13 HA 0.03 0.06 0.48 -0.75 4.34 4.15 1qk1H1 ALA 13 HB3 0.11 0.01 0.02 -0.04 1.41 1.52 1qk1H1 GLU 14 H 0.09 0.45 -0.27 -0.55 8.60 8.31 1qk1H1 GLU 14 HA -0.05 0.13 0.68 -0.75 4.29 4.29 1qk1H1 GLU 14 HB2 0.23 0.09 0.03 -0.04 2.09 2.40 1qk1H1 GLU 14 HB3 0.09 -0.07 0.06 -0.04 1.99 2.03 1qk1H1 GLU 14 HG2 0.02 -0.03 -0.19 -0.04 2.34 2.10 1qk1H1 GLU 14 HG3 0.08 -0.01 -0.06 -0.04 2.34 2.30 1qk1H1 TYR 15 H 0.03 0.14 -0.32 -0.55 8.29 7.59 1qk1H1 TYR 15 HA -0.84 -0.01 0.30 -0.75 4.56 3.26 1qk1H1 TYR 15 HB2 -0.22 -0.10 0.11 -0.04 3.06 2.80 1qk1H1 TYR 15 HB3 -0.18 0.05 0.03 -0.04 2.98 2.84 1qk1H1 TYR 15 HD2 -0.43 -0.02 -0.10 -0.04 7.15 6.55 1qk1H1 TYR 15 HE2 -0.08 -0.03 -0.19 -0.04 6.85 6.51 1qk1H1 PRO 16 HA -0.23 0.11 0.51 -0.51 4.44 4.32 1qk1H1 PRO 16 HB2 -0.35 0.05 -0.12 -0.04 2.28 1.82 1qk1H1 PRO 16 HB3 -0.28 0.04 0.04 -0.04 2.02 1.78 1qk1H1 PRO 16 HG2 -0.72 -0.01 -0.03 -0.04 2.03 1.24 1qk1H1 PRO 16 HG3 -0.43 0.01 -0.02 -0.04 2.03 1.55 1qk1H1 PRO 16 HD2 -1.49 -0.00 0.13 -0.04 3.68 2.28 1qk1H1 PRO 16 HD3 -0.70 0.16 0.13 -0.04 3.65 3.20 1qk1H1 ASP 17 H -0.15 0.17 0.11 -0.55 8.40 7.99 1qk1H1 ASP 17 HA -0.07 0.10 0.68 -0.75 4.63 4.58 1qk1H1 ASP 17 HB2 -0.04 0.07 0.11 -0.04 2.71 2.80 1qk1H1 ASP 17 HB3 -0.04 0.02 0.23 -0.04 2.70 2.87 1qk1H1 LEU 18 H -0.14 0.27 0.07 -0.55 8.37 8.03 1qk1H1 LEU 18 HA -0.51 0.24 0.83 -0.75 4.35 4.16 1qk1H1 LEU 18 HB2 -0.17 0.07 0.04 -0.04 1.64 1.54 1qk1H1 LEU 18 HB3 -0.28 -0.01 0.13 -0.04 1.64 1.44 1qk1H1 LEU 18 HG -0.43 0.05 -0.38 -0.04 1.64 0.85 1qk1H1 LEU 18 HD13 -0.28 -0.01 -0.07 -0.04 0.93 0.53 1qk1H1 LEU 18 HD23 -0.67 0.03 -0.22 -0.04 0.89 -0.01 1qk1H1 ARG 19 H 0.01 0.08 -0.20 -0.55 8.46 7.80 1qk1H1 ARG 19 HA 0.02 0.13 0.39 -0.75 4.34 4.13 1qk1H1 ARG 19 HB2 0.03 -0.02 0.05 -0.04 1.90 1.91 1qk1H1 ARG 19 HB3 0.02 0.04 0.02 -0.04 1.80 1.84 1qk1H1 ARG 19 HG2 0.01 0.05 0.04 -0.04 1.67 1.73 1qk1H1 ARG 19 HG3 0.01 -0.08 0.04 -0.04 1.67 1.60 1qk1H1 ARG 19 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 1qk1H1 ARG 19 HD3 0.01 0.00 0.01 -0.04 3.22 3.20 1qk1H1 LYS 20 H 0.17 0.07 -0.29 -0.55 8.42 7.81 1qk1H1 LYS 20 HA 0.03 0.25 0.89 -0.75 4.32 4.73 1qk1H1 LYS 20 HB2 0.01 -0.00 0.01 -0.04 1.87 1.85 1qk1H1 LYS 20 HB3 -0.02 0.02 0.14 -0.04 1.79 1.88 1qk1H1 LYS 20 HG2 0.01 0.04 -0.07 -0.04 1.46 1.41 1qk1H1 LYS 20 HG3 0.03 -0.11 -0.19 -0.04 1.46 1.15 1qk1H1 LYS 20 HD2 0.01 0.01 -0.02 -0.04 1.69 1.64 1qk1H1 LYS 20 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.64 1qk1H1 LYS 20 HE2 0.00 0.00 -0.03 -0.04 2.99 2.93 1qk1H1 LYS 20 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.89 1qk1H1 HIS 21 H 0.23 0.33 -0.37 -0.55 8.41 8.06 1qk1H1 HIS 21 HA -0.01 0.16 0.67 -0.75 4.63 4.68 1qk1H1 HIS 21 HB2 -0.04 0.13 0.12 -0.04 3.26 3.43 1qk1H1 HIS 21 HB3 -0.03 -0.05 0.03 -0.04 3.20 3.11 1qk1H1 HIS 21 HD2 -0.04 0.28 -0.02 -0.04 6.97 7.14 1qk1H1 HIS 21 HE1 -0.04 0.00 0.05 -0.04 7.75 7.72 1qk1H1 ASN 22 H 0.02 0.73 0.18 -0.55 8.53 8.91 1qk1H1 ASN 22 HA 0.02 0.08 0.68 -0.75 4.76 4.79 1qk1H1 ASN 22 HB2 -0.01 0.03 -0.21 -0.04 2.88 2.65 1qk1H1 ASN 22 HB3 -0.00 0.04 -0.02 -0.04 2.79 2.76 1qk1H1 ASN 22 HD21 -0.02 0.01 -0.23 -0.04 7.03 6.75 1qk1H1 ASN 22 HD22 -0.01 0.30 -0.09 -0.04 7.74 7.90 1qk1H1 ASN 23 H 0.03 0.25 0.08 -0.55 8.53 8.35 1qk1H1 ASN 23 HA 0.02 0.14 0.53 -0.75 4.76 4.70 1qk1H1 ASN 23 HB2 0.03 0.01 -0.27 -0.04 2.88 2.61 1qk1H1 ASN 23 HB3 0.04 0.09 -0.05 -0.04 2.79 2.83 1qk1H1 ASN 23 HD21 0.18 0.28 0.01 -0.04 7.03 7.47 1qk1H1 ASN 23 HD22 0.07 0.17 -0.09 -0.04 7.74 7.85 1qk1H1 CYS 24 H 0.03 0.55 0.23 -0.55 8.50 8.76 1qk1H1 CYS 24 HA 0.08 0.05 0.37 -0.75 4.58 4.32 1qk1H1 CYS 24 HB2 0.04 0.07 0.23 -0.04 2.97 3.27 1qk1H1 CYS 24 HB3 0.11 -0.03 0.05 -0.04 2.97 3.06 1qk1H1 MET 25 H 0.01 0.45 -0.08 -0.55 8.47 8.30 1qk1H1 MET 25 HA -0.01 0.02 0.30 -0.75 4.52 4.08 1qk1H1 MET 25 HB2 -0.05 0.02 -0.07 -0.04 2.15 2.01 1qk1H1 MET 25 HB3 -0.03 -0.02 0.07 -0.04 2.03 2.01 1qk1H1 MET 25 HG2 -0.09 -0.08 -0.06 -0.04 2.63 2.36 1qk1H1 MET 25 HG3 -0.10 0.07 -0.03 -0.04 2.56 2.46 1qk1H1 MET 25 HE3 -0.09 0.03 -0.16 -0.04 2.10 1.84 1qk1H1 ALA 26 H -0.01 0.12 -0.23 -0.55 8.40 7.74 1qk1H1 ALA 26 HA -0.08 0.01 0.34 -0.75 4.34 3.86 1qk1H1 ALA 26 HB3 -0.02 0.03 0.02 -0.04 1.41 1.39 1qk1H1 SER 27 H -0.03 0.35 -0.31 -0.55 8.46 7.92 1qk1H1 SER 27 HA -0.12 0.06 0.44 -0.75 4.49 4.12 1qk1H1 SER 27 HB2 -0.22 0.09 0.05 -0.04 3.95 3.83 1qk1H1 SER 27 HB3 -0.35 -0.06 0.07 -0.04 3.93 3.55 1qk1H1 HIS 28 H 0.02 0.36 -0.36 -0.55 8.41 7.88 1qk1H1 HIS 28 HA 0.02 0.19 1.00 -0.75 4.63 5.08 1qk1H1 HIS 28 HB2 -0.01 0.05 0.01 -0.04 3.26 3.28 1qk1H1 HIS 28 HB3 0.02 -0.08 0.08 -0.04 3.20 3.17 1qk1H1 HIS 28 HD2 -0.00 0.20 -0.08 -0.04 6.97 7.05 1qk1H1 HIS 28 HE1 0.02 -0.05 -0.06 -0.04 7.75 7.62 1qk1H1 LEU 29 H 0.03 0.35 0.07 -0.55 8.37 8.28 1qk1H1 LEU 29 HA 0.10 -0.05 0.57 -0.75 4.35 4.22 1qk1H1 LEU 29 HB2 -0.01 0.07 0.06 -0.04 1.64 1.71 1qk1H1 LEU 29 HB3 -0.03 0.05 0.07 -0.04 1.64 1.70 1qk1H1 LEU 29 HG 0.18 -0.02 -0.17 -0.04 1.64 1.59 1qk1H1 LEU 29 HD13 0.17 -0.03 -0.03 -0.04 0.93 0.99 1qk1H1 LEU 29 HD23 -0.27 -0.00 -0.08 -0.04 0.89 0.50 1qk1H1 THR 30 H 0.16 0.07 0.25 -0.55 8.28 8.21 1qk1H1 THR 30 HA 0.12 0.32 0.77 -0.75 4.39 4.84 1qk1H1 THR 30 HB 0.03 -0.00 0.14 -0.04 4.32 4.45 1qk1H1 THR 30 HG23 0.06 0.10 -0.22 -0.04 1.22 1.12 1qk1H1 PRO 31 HA -0.25 0.10 0.45 -0.51 4.44 4.23 1qk1H1 PRO 31 HB2 -0.13 0.01 0.09 -0.04 2.28 2.21 1qk1H1 PRO 31 HB3 -0.28 0.04 0.09 -0.04 2.02 1.82 1qk1H1 PRO 31 HG2 -0.24 0.08 0.08 -0.04 2.03 1.91 1qk1H1 PRO 31 HG3 -0.76 0.10 0.06 -0.04 2.03 1.39 1qk1H1 PRO 31 HD2 -0.07 0.10 0.22 -0.04 3.68 3.89 1qk1H1 PRO 31 HD3 -0.07 0.26 0.17 -0.04 3.65 3.97 1qk1H1 ALA 32 H 0.00 0.17 -0.16 -0.55 8.40 7.86 1qk1H1 ALA 32 HA 0.03 0.08 0.38 -0.75 4.34 4.07 1qk1H1 ALA 32 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 1qk1H1 VAL 33 H 0.09 0.09 -0.19 -0.55 8.24 7.68 1qk1H1 VAL 33 HA 0.07 0.08 0.40 -0.75 4.13 3.93 1qk1H1 VAL 33 HB 0.13 -0.10 0.18 -0.04 2.12 2.28 1qk1H1 VAL 33 HG13 0.10 0.01 -0.18 -0.04 0.97 0.86 1qk1H1 VAL 33 HG23 0.08 0.04 0.04 -0.04 0.95 1.07 1qk1H1 TYR 34 H 0.26 0.59 -0.10 -0.55 8.29 8.49 1qk1H1 TYR 34 HA 0.07 0.01 0.36 -0.75 4.56 4.24 1qk1H1 TYR 34 HB2 0.29 0.05 0.06 -0.04 3.06 3.41 1qk1H1 TYR 34 HB3 0.18 0.05 0.09 -0.04 2.98 3.26 1qk1H1 TYR 34 HD2 0.06 -0.03 -0.16 -0.04 7.15 6.97 1qk1H1 TYR 34 HE2 -0.02 0.03 -0.10 -0.04 6.85 6.72 1qk1H1 ALA 35 H 0.15 0.62 -0.11 -0.55 8.40 8.52 1qk1H1 ALA 35 HA 0.03 -0.01 0.40 -0.75 4.34 4.01 1qk1H1 ALA 35 HB3 0.06 0.00 0.10 -0.04 1.41 1.53 1qk1H1 ARG 36 H 0.04 0.45 -0.22 -0.55 8.46 8.17 1qk1H1 ARG 36 HA 0.01 0.04 0.51 -0.75 4.34 4.15 1qk1H1 ARG 36 HB2 0.03 0.02 0.14 -0.04 1.90 2.05 1qk1H1 ARG 36 HB3 0.04 0.06 0.17 -0.04 1.80 2.03 1qk1H1 ARG 36 HG2 0.03 -0.01 -0.09 -0.04 1.67 1.56 1qk1H1 ARG 36 HG3 0.02 -0.02 0.11 -0.04 1.67 1.74 1qk1H1 ARG 36 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 1qk1H1 ARG 36 HD3 0.03 -0.01 0.01 -0.04 3.22 3.21 1qk1H1 LEU 37 H -0.01 0.46 -0.14 -0.55 8.37 8.14 1qk1H1 LEU 37 HA 0.07 0.18 1.00 -0.75 4.35 4.85 1qk1H1 LEU 37 HB2 0.04 0.06 0.04 -0.04 1.64 1.74 1qk1H1 LEU 37 HB3 0.35 -0.09 0.10 -0.04 1.64 1.95 1qk1H1 LEU 37 HG 0.09 0.11 -0.01 -0.04 1.64 1.79 1qk1H1 LEU 37 HD13 0.23 -0.04 -0.06 -0.04 0.93 1.02 1qk1H1 LEU 37 HD23 0.11 0.02 -0.05 -0.04 0.89 0.94 1qk1H1 CYS 38 H -0.20 0.57 0.03 -0.55 8.50 8.36 1qk1H1 CYS 38 HA -0.25 -0.09 0.41 -0.75 4.58 3.90 1qk1H1 CYS 38 HB2 -0.31 -0.06 0.12 -0.04 2.97 2.69 1qk1H1 CYS 38 HB3 -0.81 0.11 0.13 -0.04 2.97 2.36 1qk1H1 ASP 39 H -0.02 0.11 -0.52 -0.55 8.40 7.42 1qk1H1 ASP 39 HA -0.00 0.16 0.78 -0.75 4.63 4.81 1qk1H1 ASP 39 HB2 0.00 0.05 0.01 -0.04 2.71 2.73 1qk1H1 ASP 39 HB3 0.01 -0.02 -0.03 -0.04 2.70 2.62 1qk1H1 LYS 40 H 0.07 0.23 -0.09 -0.55 8.42 8.07 1qk1H1 LYS 40 HA 0.01 0.07 0.58 -0.75 4.32 4.23 1qk1H1 LYS 40 HB2 0.06 0.05 0.13 -0.04 1.87 2.08 1qk1H1 LYS 40 HB3 -0.16 -0.05 0.10 -0.04 1.79 1.64 1qk1H1 LYS 40 HG2 -0.03 -0.01 0.05 -0.04 1.46 1.43 1qk1H1 LYS 40 HG3 0.01 0.00 0.12 -0.04 1.46 1.55 1qk1H1 LYS 40 HD2 -0.01 0.03 0.08 -0.04 1.69 1.74 1qk1H1 LYS 40 HD3 -0.02 -0.01 0.10 -0.04 1.68 1.71 1qk1H1 LYS 40 HE2 -0.18 -0.05 0.08 -0.04 2.99 2.80 1qk1H1 LYS 40 HE3 -0.07 -0.04 0.07 -0.04 2.99 2.91 1qk1H1 THR 41 H -0.02 0.23 0.21 -0.55 8.28 8.15 1qk1H1 THR 41 HA 0.20 0.25 0.67 -0.75 4.39 4.75 1qk1H1 THR 41 HB 0.05 0.07 -0.26 -0.04 4.32 4.14 1qk1H1 THR 41 HG23 0.05 0.05 -0.20 -0.04 1.22 1.08 1qk1H1 THR 42 H 0.21 0.30 0.12 -0.55 8.28 8.37 1qk1H1 THR 42 HA 0.01 0.22 0.74 -0.75 4.39 4.60 1qk1H1 THR 42 HB 0.08 -0.04 0.08 -0.04 4.32 4.39 1qk1H1 THR 42 HG23 0.22 0.05 -0.15 -0.04 1.22 1.30 1qk1H1 PRO 43 HA 0.04 0.17 0.40 -0.51 4.44 4.53 1qk1H1 PRO 43 HB2 0.03 -0.03 0.04 -0.04 2.28 2.28 1qk1H1 PRO 43 HB3 0.03 0.10 0.10 -0.04 2.02 2.20 1qk1H1 PRO 43 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 1qk1H1 PRO 43 HG3 0.01 0.12 0.09 -0.04 2.03 2.21 1qk1H1 PRO 43 HD2 0.03 -0.05 0.18 -0.04 3.68 3.80 1qk1H1 PRO 43 HD3 0.01 0.18 0.22 -0.04 3.65 4.01 1qk1H1 THR 44 H 0.09 -0.06 -0.36 -0.55 8.28 7.40 1qk1H1 THR 44 HA 0.07 0.29 0.83 -0.75 4.39 4.82 1qk1H1 THR 44 HB 0.08 0.08 0.14 -0.04 4.32 4.57 1qk1H1 THR 44 HG23 0.05 -0.00 -0.08 -0.04 1.22 1.15 1qk1H1 GLY 45 H 0.12 0.59 -0.38 -0.55 8.43 8.22 1qk1H1 GLY 45 HA2 0.11 0.10 0.24 -0.51 4.01 3.95 1qk1H1 GLY 45 HA3 0.13 0.16 0.50 -0.51 4.01 4.28 1qk1H1 TRP 46 H 0.37 -0.10 -0.16 -0.55 7.97 7.53 1qk1H1 TRP 46 HA 0.06 0.15 0.45 -0.75 4.62 4.53 1qk1H1 TRP 46 HB2 0.07 0.01 -0.03 -0.04 3.23 3.25 1qk1H1 TRP 46 HB3 0.14 -0.13 0.01 -0.04 3.23 3.20 1qk1H1 TRP 46 HD1 0.15 -0.07 -0.11 -0.04 7.22 7.15 1qk1H1 TRP 46 HE1 0.02 0.16 -0.07 -0.04 10.20 10.28 1qk1H1 TRP 46 HE3 0.04 0.03 -0.06 -0.04 7.59 7.56 1qk1H1 TRP 46 HZ2 0.02 0.14 -0.33 -0.04 7.44 7.23 1qk1H1 TRP 46 HZ3 0.03 0.14 -0.07 -0.04 7.13 7.19 1qk1H1 TRP 46 HH2 0.02 0.21 -0.16 -0.04 7.19 7.22 1qk1H1 THR 47 H -0.68 0.12 0.19 -0.55 8.28 7.36 1qk1H1 THR 47 HA 0.09 0.36 0.95 -0.75 4.39 5.04 1qk1H1 THR 47 HB -0.15 0.02 0.17 -0.04 4.32 4.32 1qk1H1 THR 47 HG23 -0.04 0.10 -0.06 -0.04 1.22 1.18 1qk1H1 LEU 48 H -0.29 0.40 0.14 -0.55 8.37 8.07 1qk1H1 LEU 48 HA -0.93 0.05 0.40 -0.75 4.35 3.12 1qk1H1 LEU 48 HB2 -0.38 0.13 0.00 -0.04 1.64 1.34 1qk1H1 LEU 48 HB3 -0.30 0.03 0.06 -0.04 1.64 1.40 1qk1H1 LEU 48 HG -0.18 -0.01 -0.27 -0.04 1.64 1.14 1qk1H1 LEU 48 HD13 -0.24 -0.01 -0.02 -0.04 0.93 0.62 1qk1H1 LEU 48 HD23 -0.25 0.00 -0.11 -0.04 0.89 0.50 1qk1H1 ASP 49 H -0.25 0.18 -0.06 -0.55 8.40 7.72 1qk1H1 ASP 49 HA -0.11 0.10 0.34 -0.75 4.63 4.20 1qk1H1 ASP 49 HB2 -0.16 -0.03 0.07 -0.04 2.71 2.55 1qk1H1 ASP 49 HB3 -0.13 0.06 -0.06 -0.04 2.70 2.53 1qk1H1 GLN 50 H -0.54 0.03 -0.41 -0.55 8.47 7.00 1qk1H1 GLN 50 HA -0.38 0.12 0.47 -0.75 4.36 3.81 1qk1H1 GLN 50 HB2 -1.77 -0.07 0.11 -0.04 2.15 0.38 1qk1H1 GLN 50 HB3 -2.03 0.08 0.01 -0.04 2.02 0.03 1qk1H1 GLN 50 HG2 -0.39 0.09 0.01 -0.04 2.40 2.06 1qk1H1 GLN 50 HG3 -0.44 -0.08 -0.00 -0.04 2.39 1.83 1qk1H1 GLN 50 HE21 0.09 0.04 0.00 -0.04 6.97 7.06 1qk1H1 GLN 50 HE22 -0.07 0.05 0.00 -0.04 7.69 7.64 1qk1H1 CYS 51 H -0.53 0.34 -0.21 -0.55 8.50 7.54 1qk1H1 CYS 51 HA 0.31 0.12 0.49 -0.75 4.58 4.74 1qk1H1 CYS 51 HB2 -0.25 0.16 0.23 -0.04 2.97 3.07 1qk1H1 CYS 51 HB3 0.02 -0.05 0.01 -0.04 2.97 2.90 1qk1H1 ILE 52 H -0.17 0.46 -0.07 -0.55 8.25 7.93 1qk1H1 ILE 52 HA -0.06 0.16 0.74 -0.75 4.18 4.26 1qk1H1 ILE 52 HB -0.10 -0.02 0.10 -0.04 1.89 1.83 1qk1H1 ILE 52 HG12 -0.12 0.12 0.06 -0.04 1.49 1.51 1qk1H1 ILE 52 HG13 -0.10 0.02 -0.28 -0.04 1.21 0.81 1qk1H1 ILE 52 HG23 -0.14 0.02 -0.03 -0.04 0.93 0.74 1qk1H1 ILE 52 HD13 -0.05 -0.02 -0.09 -0.04 0.88 0.68 1qk1H1 GLN 53 H -0.08 0.33 -0.36 -0.55 8.47 7.81 1qk1H1 GLN 53 HA -0.06 0.00 0.29 -0.75 4.36 3.84 1qk1H1 GLN 53 HB2 -0.08 0.11 0.15 -0.04 2.15 2.28 1qk1H1 GLN 53 HB3 -0.01 0.08 0.08 -0.04 2.02 2.13 1qk1H1 GLN 53 HG2 -0.02 0.03 0.01 -0.04 2.40 2.38 1qk1H1 GLN 53 HG3 -0.01 -0.03 -0.12 -0.04 2.39 2.18 1qk1H1 GLN 53 HE21 -0.04 0.01 -0.01 -0.04 6.97 6.88 1qk1H1 GLN 53 HE22 -0.02 -0.05 0.02 -0.04 7.69 7.59 1qk1H1 THR 54 H 0.03 0.21 -0.28 -0.55 8.28 7.69 1qk1H1 THR 54 HA 0.02 0.04 0.24 -0.75 4.39 3.95 1qk1H1 THR 54 HB 0.06 0.03 -0.14 -0.04 4.32 4.22 1qk1H1 THR 54 HG23 0.05 0.01 -0.28 -0.04 1.22 0.96 1qk1H1 GLY 55 H -0.00 0.31 -0.37 -0.55 8.43 7.82 1qk1H1 GLY 55 HA2 0.04 -0.03 0.42 -0.51 4.01 3.93 1qk1H1 GLY 55 HA3 0.00 0.22 0.39 -0.51 4.01 4.12 1qk1H1 VAL 56 H -0.02 0.39 -0.21 -0.55 8.24 7.85 1qk1H1 VAL 56 HA -0.06 0.06 0.46 -0.75 4.13 3.83 1qk1H1 VAL 56 HB -0.05 0.09 0.09 -0.04 2.12 2.21 1qk1H1 VAL 56 HG13 -0.08 -0.02 -0.12 -0.04 0.97 0.71 1qk1H1 VAL 56 HG23 -0.15 0.02 -0.08 -0.04 0.95 0.70 1qk1H1 ASP 57 H 0.02 0.53 -0.06 -0.55 8.40 8.34 1qk1H1 ASP 57 HA 0.03 0.03 0.41 -0.75 4.63 4.35 1qk1H1 ASP 57 HB2 0.01 0.06 0.06 -0.04 2.71 2.80 1qk1H1 ASP 57 HB3 0.01 -0.08 0.02 -0.04 2.70 2.60 1qk1H1 ASN 58 H 0.05 0.33 -0.54 -0.55 8.53 7.82 1qk1H1 ASN 58 HA -0.03 0.16 0.90 -0.75 4.76 5.03 1qk1H1 ASN 58 HB2 0.02 0.07 0.12 -0.04 2.88 3.04 1qk1H1 ASN 58 HB3 -0.00 -0.13 -0.01 -0.04 2.79 2.61 1qk1H1 ASN 58 HD21 0.01 0.09 -0.20 -0.04 7.03 6.89 1qk1H1 ASN 58 HD22 0.02 0.29 0.02 -0.04 7.74 8.04 1qk1H1 PRO 59 HA -0.65 0.02 0.34 -0.51 4.44 3.64 1qk1H1 PRO 59 HB2 -0.20 0.11 0.01 -0.04 2.28 2.16 1qk1H1 PRO 59 HB3 -0.54 0.06 -0.07 -0.04 2.02 1.44 1qk1H1 PRO 59 HG2 -0.19 -0.01 0.02 -0.04 2.03 1.81 1qk1H1 PRO 59 HG3 -0.48 0.09 -0.03 -0.04 2.03 1.56 1qk1H1 PRO 59 HD2 -0.10 0.00 0.15 -0.04 3.68 3.69 1qk1H1 PRO 59 HD3 -0.09 0.38 -0.13 -0.04 3.65 3.77 1qk1H1 GLY 60 H -0.06 -0.02 -0.32 -0.55 8.43 7.49 1qk1H1 GLY 60 HA2 0.02 -0.11 0.24 -0.51 4.01 3.65 1qk1H1 GLY 60 HA3 0.01 0.32 0.72 -0.51 4.01 4.54 1qk1H1 HIS 61 H 0.12 0.20 0.19 -0.55 8.41 8.38 1qk1H1 HIS 61 HA 0.00 0.16 0.75 -0.75 4.63 4.78 1qk1H1 HIS 61 HB2 -0.02 -0.02 0.05 -0.04 3.26 3.23 1qk1H1 HIS 61 HB3 0.02 0.04 0.17 -0.04 3.20 3.38 1qk1H1 HIS 61 HD2 -0.00 -0.06 0.07 -0.04 6.97 6.94 1qk1H1 HIS 61 HE1 -0.38 0.04 0.04 -0.04 7.75 7.42 1qk1H1 PRO 62 HA -0.05 0.15 0.36 -0.51 4.44 4.39 1qk1H1 PRO 62 HB2 0.11 -0.07 0.05 -0.04 2.28 2.33 1qk1H1 PRO 62 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 1qk1H1 PRO 62 HG2 0.10 -0.01 0.07 -0.04 2.03 2.15 1qk1H1 PRO 62 HG3 0.03 0.12 0.04 -0.04 2.03 2.18 1qk1H1 PRO 62 HD2 0.36 -0.00 0.22 -0.04 3.68 4.21 1qk1H1 PRO 62 HD3 0.15 0.25 0.23 -0.04 3.65 4.24 1qk1H1 PHE 63 H -0.88 -0.04 -0.27 -0.55 8.34 6.59 1qk1H1 PHE 63 HA -0.19 0.09 0.45 -0.75 4.62 4.22 1qk1H1 PHE 63 HB2 -0.40 -0.12 0.15 -0.04 3.15 2.74 1qk1H1 PHE 63 HB3 -0.04 0.03 0.04 -0.04 3.06 3.04 1qk1H1 PHE 63 HD2 -0.19 -0.04 -0.01 -0.04 7.28 6.99 1qk1H1 PHE 63 HE2 0.02 0.00 -0.00 -0.04 7.38 7.36 1qk1H1 PHE 63 HZ 0.03 -0.01 -0.00 -0.04 7.32 7.30 1qk1H1 ILE 64 H 0.20 -0.05 0.03 -0.55 8.25 7.88 1qk1H1 ILE 64 HA 0.06 0.11 0.56 -0.75 4.18 4.15 1qk1H1 ILE 64 HB 0.08 0.03 -0.07 -0.04 1.89 1.89 1qk1H1 ILE 64 HG12 0.15 0.01 0.03 -0.04 1.49 1.64 1qk1H1 ILE 64 HG13 0.39 -0.10 0.14 -0.04 1.21 1.59 1qk1H1 ILE 64 HG23 0.11 0.00 0.02 -0.04 0.93 1.02 1qk1H1 ILE 64 HD13 0.15 0.02 0.04 -0.04 0.88 1.05 1qk1H1 LYS 65 H 0.03 0.14 0.17 -0.55 8.42 8.20 1qk1H1 LYS 65 HA 0.02 0.33 0.93 -0.75 4.32 4.84 1qk1H1 LYS 65 HB2 0.00 0.10 -0.02 -0.04 1.87 1.92 1qk1H1 LYS 65 HB3 0.01 -0.06 0.13 -0.04 1.79 1.83 1qk1H1 LYS 65 HG2 0.02 -0.05 -0.19 -0.04 1.46 1.20 1qk1H1 LYS 65 HG3 0.01 0.12 -0.31 -0.04 1.46 1.24 1qk1H1 LYS 65 HD2 -0.01 0.06 -0.11 -0.04 1.69 1.60 1qk1H1 LYS 65 HD3 0.01 -0.02 -0.09 -0.04 1.68 1.54 1qk1H1 LYS 65 HE2 0.02 -0.09 -0.35 -0.04 2.99 2.53 1qk1H1 LYS 65 HE3 0.00 -0.01 -0.37 -0.04 2.99 2.57 1qk1H1 THR 66 H 0.03 0.33 0.25 -0.55 8.28 8.34 1qk1H1 THR 66 HA 0.03 0.13 0.65 -0.75 4.39 4.45 1qk1H1 THR 66 HB 0.03 -0.16 0.10 -0.04 4.32 4.24 1qk1H1 THR 66 HG23 0.04 0.02 -0.03 -0.04 1.22 1.20 1qk1H1 VAL 67 H 0.03 0.12 0.17 -0.55 8.24 8.01 1qk1H1 VAL 67 HA 0.03 0.12 0.51 -0.75 4.13 4.03 1qk1H1 VAL 67 HB 0.05 -0.06 0.19 -0.04 2.12 2.25 1qk1H1 VAL 67 HG13 0.05 0.00 -0.07 -0.04 0.97 0.91 1qk1H1 VAL 67 HG23 0.03 0.00 0.05 -0.04 0.95 1.00 1qk1H1 GLY 68 H 0.03 0.07 0.00 -0.55 8.43 7.99 1qk1H1 GLY 68 HA2 0.02 0.09 0.19 -0.51 4.01 3.81 1qk1H1 GLY 68 HA3 0.01 0.09 0.48 -0.51 4.01 4.08 1qk1H1 MET 69 H 0.02 0.15 -0.07 -0.55 8.47 8.03 1qk1H1 MET 69 HA 0.02 0.22 0.51 -0.75 4.52 4.51 1qk1H1 MET 69 HB2 -0.14 0.03 -0.13 -0.04 2.15 1.87 1qk1H1 MET 69 HB3 -0.12 0.11 -0.19 -0.04 2.03 1.78 1qk1H1 MET 69 HG2 -0.11 -0.10 -0.24 -0.04 2.63 2.14 1qk1H1 MET 69 HG3 -0.29 -0.00 -0.30 -0.04 2.56 1.92 1qk1H1 MET 69 HE3 -1.46 -0.02 -0.22 -0.04 2.10 0.35 1qk1H1 VAL 70 H 0.17 0.57 0.31 -0.55 8.24 8.73 1qk1H1 VAL 70 HA 0.18 0.20 1.02 -0.75 4.13 4.78 1qk1H1 VAL 70 HB 0.11 0.05 0.10 -0.04 2.12 2.33 1qk1H1 VAL 70 HG13 0.10 -0.03 -0.16 -0.04 0.97 0.83 1qk1H1 VAL 70 HG23 0.27 0.02 -0.05 -0.04 0.95 1.15 1qk1H1 ALA 71 H 0.08 0.57 0.32 -0.55 8.40 8.82 1qk1H1 ALA 71 HA 0.04 0.08 0.80 -0.75 4.34 4.50 1qk1H1 ALA 71 HB3 -0.41 0.01 0.02 -0.04 1.41 0.98 1qk1H1 GLY 72 H -0.54 0.06 0.14 -0.55 8.43 7.55 1qk1H1 GLY 72 HA2 -1.12 0.24 0.67 -0.51 4.01 3.30 1qk1H1 GLY 72 HA3 -2.58 0.04 0.25 -0.51 4.01 1.21 1qk1H1 ASP 73 H -0.31 0.18 0.09 -0.55 8.40 7.81 1qk1H1 ASP 73 HA -0.12 0.17 0.49 -0.75 4.63 4.42 1qk1H1 ASP 73 HB2 -0.02 -0.08 0.07 -0.04 2.71 2.64 1qk1H1 ASP 73 HB3 -0.10 0.22 -0.06 -0.04 2.70 2.72 1qk1H1 GLU 74 H 0.01 0.23 0.08 -0.55 8.60 8.38 1qk1H1 GLU 74 HA 0.08 0.15 0.33 -0.75 4.29 4.10 1qk1H1 GLU 74 HB2 0.06 0.05 0.08 -0.04 2.09 2.24 1qk1H1 GLU 74 HB3 0.05 -0.02 0.10 -0.04 1.99 2.07 1qk1H1 GLU 74 HG2 0.03 0.02 -0.21 -0.04 2.34 2.14 1qk1H1 GLU 74 HG3 0.04 0.02 -0.01 -0.04 2.34 2.34 1qk1H1 GLU 75 H 0.01 0.08 -0.14 -0.55 8.60 8.00 1qk1H1 GLU 75 HA 0.01 0.15 0.37 -0.75 4.29 4.06 1qk1H1 GLU 75 HB2 0.02 -0.07 0.04 -0.04 2.09 2.04 1qk1H1 GLU 75 HB3 -0.01 0.06 0.07 -0.04 1.99 2.06 1qk1H1 GLU 75 HG2 0.01 0.08 0.07 -0.04 2.34 2.46 1qk1H1 GLU 75 HG3 0.01 0.07 0.04 -0.04 2.34 2.42 1qk1H1 THR 76 H -0.02 0.16 -0.50 -0.55 8.28 7.36 1qk1H1 THR 76 HA 0.14 0.05 0.29 -0.75 4.39 4.12 1qk1H1 THR 76 HB -0.32 0.21 0.11 -0.04 4.32 4.28 1qk1H1 THR 76 HG23 -0.08 0.04 -0.12 -0.04 1.22 1.01 1qk1H1 TYR 77 H -0.11 0.29 -0.25 -0.55 8.29 7.67 1qk1H1 TYR 77 HA -0.50 0.06 0.23 -0.75 4.56 3.59 1qk1H1 TYR 77 HB2 -0.15 0.09 0.01 -0.04 3.06 2.97 1qk1H1 TYR 77 HB3 -0.14 0.02 -0.04 -0.04 2.98 2.78 1qk1H1 TYR 77 HD2 -0.18 0.02 -0.03 -0.04 7.15 6.92 1qk1H1 TYR 77 HE2 0.01 0.03 -0.10 -0.04 6.85 6.75 1qk1H1 GLU 78 H -0.01 0.29 -0.47 -0.55 8.60 7.86 1qk1H1 GLU 78 HA 0.01 0.17 0.78 -0.75 4.29 4.50 1qk1H1 GLU 78 HB2 -0.01 -0.04 0.03 -0.04 2.09 2.03 1qk1H1 GLU 78 HB3 -0.03 0.02 0.16 -0.04 1.99 2.09 1qk1H1 GLU 78 HG2 -0.03 0.02 -0.12 -0.04 2.34 2.18 1qk1H1 GLU 78 HG3 -0.01 0.01 0.02 -0.04 2.34 2.31 1qk1H1 VAL 79 H -0.12 0.49 0.13 -0.55 8.24 8.19 1qk1H1 VAL 79 HA -0.20 0.07 0.39 -0.75 4.13 3.63 1qk1H1 VAL 79 HB -0.54 -0.05 -0.00 -0.04 2.12 1.49 1qk1H1 VAL 79 HG13 -0.90 0.01 -0.23 -0.04 0.97 -0.20 1qk1H1 VAL 79 HG23 -0.15 0.01 0.03 -0.04 0.95 0.79 1qk1H1 PHE 80 H -0.04 0.55 -0.24 -0.55 8.34 8.05 1qk1H1 PHE 80 HA 0.10 0.21 0.82 -0.75 4.62 5.00 1qk1H1 PHE 80 HB2 0.30 0.10 0.01 -0.04 3.15 3.53 1qk1H1 PHE 80 HB3 0.27 -0.07 0.12 -0.04 3.06 3.34 1qk1H1 PHE 80 HD2 0.10 0.00 -0.06 -0.04 7.28 7.28 1qk1H1 PHE 80 HE2 0.08 0.10 -0.17 -0.04 7.38 7.35 1qk1H1 PHE 80 HZ 0.00 0.19 -0.20 -0.04 7.32 7.27 1qk1H1 ALA 81 H 0.08 0.53 -0.57 -0.55 8.40 7.90 1qk1H1 ALA 81 HA 0.23 0.01 0.37 -0.75 4.34 4.20 1qk1H1 ALA 81 HB3 0.07 0.04 0.12 -0.04 1.41 1.61 1qk1H1 ASP 82 H 0.13 0.17 -0.30 -0.55 8.40 7.85 1qk1H1 ASP 82 HA 0.08 0.07 0.33 -0.75 4.63 4.35 1qk1H1 ASP 82 HB2 0.11 0.01 0.01 -0.04 2.71 2.79 1qk1H1 ASP 82 HB3 0.08 0.01 0.03 -0.04 2.70 2.78 1qk1H1 LEU 83 H 0.20 0.35 -0.39 -0.55 8.37 7.98 1qk1H1 LEU 83 HA 0.05 0.22 0.80 -0.75 4.35 4.67 1qk1H1 LEU 83 HB2 0.08 -0.06 -0.02 -0.04 1.64 1.61 1qk1H1 LEU 83 HB3 -0.06 0.01 -0.02 -0.04 1.64 1.53 1qk1H1 LEU 83 HG 0.02 -0.04 -0.09 -0.04 1.64 1.49 1qk1H1 LEU 83 HD13 -0.18 -0.01 -0.11 -0.04 0.93 0.59 1qk1H1 LEU 83 HD23 -0.01 0.03 -0.10 -0.04 0.89 0.77 1qk1H1 PHE 84 H 0.36 0.40 0.08 -0.55 8.34 8.63 1qk1H1 PHE 84 HA 0.08 0.03 0.36 -0.75 4.62 4.33 1qk1H1 PHE 84 HB2 0.14 0.07 0.00 -0.04 3.15 3.33 1qk1H1 PHE 84 HB3 0.22 -0.01 -0.08 -0.04 3.06 3.15 1qk1H1 PHE 84 HD2 0.17 0.09 -0.09 -0.04 7.28 7.41 1qk1H1 PHE 84 HE2 -0.02 -0.00 -0.19 -0.04 7.38 7.13 1qk1H1 PHE 84 HZ -0.03 0.20 -0.28 -0.04 7.32 7.17 1qk1H1 ASP 85 H 0.20 0.64 -0.01 -0.55 8.40 8.68 1qk1H1 ASP 85 HA 0.14 -0.02 0.35 -0.75 4.63 4.35 1qk1H1 ASP 85 HB2 0.07 0.16 0.06 -0.04 2.71 2.96 1qk1H1 ASP 85 HB3 0.05 -0.08 -0.04 -0.04 2.70 2.59 1qk1H1 PRO 86 HA -0.12 0.02 0.38 -0.51 4.44 4.21 1qk1H1 PRO 86 HB2 -0.39 0.10 -0.02 -0.04 2.28 1.94 1qk1H1 PRO 86 HB3 -0.22 0.01 0.05 -0.04 2.02 1.82 1qk1H1 PRO 86 HG2 0.01 0.23 0.08 -0.04 2.03 2.31 1qk1H1 PRO 86 HG3 -0.00 -0.05 0.03 -0.04 2.03 1.96 1qk1H1 PRO 86 HD2 0.02 0.22 -0.65 -0.04 3.68 3.23 1qk1H1 PRO 86 HD3 0.04 0.07 -0.08 -0.04 3.65 3.64 1qk1H1 VAL 87 H -0.12 0.41 -0.35 -0.55 8.24 7.63 1qk1H1 VAL 87 HA -0.15 0.05 0.41 -0.75 4.13 3.68 1qk1H1 VAL 87 HB -0.04 0.10 0.10 -0.04 2.12 2.24 1qk1H1 VAL 87 HG13 0.02 -0.03 -0.20 -0.04 0.97 0.72 1qk1H1 VAL 87 HG23 -0.05 0.03 -0.17 -0.04 0.95 0.73 1qk1H1 ILE 88 H 0.10 0.79 0.01 -0.55 8.25 8.60 1qk1H1 ILE 88 HA 0.24 -0.02 0.37 -0.75 4.18 4.01 1qk1H1 ILE 88 HB 0.16 0.10 0.16 -0.04 1.89 2.27 1qk1H1 ILE 88 HG12 0.24 -0.01 0.02 -0.04 1.49 1.70 1qk1H1 ILE 88 HG13 0.31 0.07 0.03 -0.04 1.21 1.58 1qk1H1 ILE 88 HG23 0.18 0.01 -0.16 -0.04 0.93 0.91 1qk1H1 ILE 88 HD13 0.21 -0.04 -0.12 -0.04 0.88 0.90 1qk1H1 GLN 89 H 0.06 0.59 -0.18 -0.55 8.47 8.39 1qk1H1 GLN 89 HA 0.15 0.28 0.28 -0.75 4.36 4.31 1qk1H1 GLN 89 HB2 0.04 -0.00 0.09 -0.04 2.15 2.23 1qk1H1 GLN 89 HB3 0.00 0.07 0.04 -0.04 2.02 2.09 1qk1H1 GLN 89 HG2 0.05 -0.14 -0.23 -0.04 2.40 2.03 1qk1H1 GLN 89 HG3 0.05 0.21 -0.47 -0.04 2.39 2.14 1qk1H1 GLN 89 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.85 1qk1H1 GLN 89 HE22 0.03 -0.03 -0.07 -0.04 7.69 7.57 1qk1H1 GLU 90 H -0.00 0.46 -0.24 -0.55 8.60 8.27 1qk1H1 GLU 90 HA 0.06 -0.01 0.46 -0.75 4.29 4.04 1qk1H1 GLU 90 HB2 0.15 0.04 0.10 -0.04 2.09 2.34 1qk1H1 GLU 90 HB3 0.09 0.04 0.14 -0.04 1.99 2.22 1qk1H1 GLU 90 HG2 0.05 0.00 -0.21 -0.04 2.34 2.14 1qk1H1 GLU 90 HG3 0.08 -0.04 0.04 -0.04 2.34 2.38 1qk1H1 ARG 91 H 0.02 0.59 -0.09 -0.55 8.46 8.42 1qk1H1 ARG 91 HA -0.08 0.04 0.43 -0.75 4.34 3.97 1qk1H1 ARG 91 HB2 -0.04 -0.05 0.07 -0.04 1.90 1.84 1qk1H1 ARG 91 HB3 -0.10 0.09 0.09 -0.04 1.80 1.84 1qk1H1 ARG 91 HG2 -0.17 -0.14 -0.10 -0.04 1.67 1.22 1qk1H1 ARG 91 HG3 -0.68 0.06 -0.18 -0.04 1.67 0.83 1qk1H1 ARG 91 HD2 -0.12 0.06 0.14 -0.04 3.22 3.27 1qk1H1 ARG 91 HD3 -0.06 -0.07 0.01 -0.04 3.22 3.05 1qk1H1 HIS 92 H 0.08 0.56 -0.29 -0.55 8.41 8.21 1qk1H1 HIS 92 HA 0.02 0.13 0.80 -0.75 4.63 4.83 1qk1H1 HIS 92 HB2 0.07 0.11 0.09 -0.04 3.26 3.48 1qk1H1 HIS 92 HB3 -0.00 -0.08 0.19 -0.04 3.20 3.27 1qk1H1 HIS 92 HD2 0.03 0.10 0.06 -0.04 6.97 7.11 1qk1H1 HIS 92 HE1 -0.03 0.27 -0.01 -0.04 7.75 7.94 1qk1H1 ASN 93 H 0.02 0.31 -0.65 -0.55 8.53 7.66 1qk1H1 ASN 93 HA 0.05 0.10 0.39 -0.75 4.76 4.55 1qk1H1 ASN 93 HB2 0.03 -0.06 0.08 -0.04 2.88 2.89 1qk1H1 ASN 93 HB3 0.02 0.06 0.10 -0.04 2.79 2.93 1qk1H1 ASN 93 HD21 0.04 -0.04 -0.02 -0.04 7.03 6.96 1qk1H1 ASN 93 HD22 0.04 -0.03 0.09 -0.04 7.74 7.80 1qk1H1 GLY 94 H 0.08 0.48 0.00 -0.55 8.43 8.45 1qk1H1 GLY 94 HA2 0.05 -0.07 0.32 -0.51 4.01 3.80 1qk1H1 GLY 94 HA3 0.06 0.14 0.80 -0.51 4.01 4.50 1qk1H1 TYR 95 H 0.22 0.54 -0.28 -0.55 8.29 8.22 1qk1H1 TYR 95 HA 0.02 -0.07 0.29 -0.75 4.56 4.05 1qk1H1 TYR 95 HB2 0.05 0.15 0.05 -0.04 3.06 3.27 1qk1H1 TYR 95 HB3 0.06 -0.00 -0.01 -0.04 2.98 2.98 1qk1H1 TYR 95 HD2 -0.01 0.01 -0.23 -0.04 7.15 6.88 1qk1H1 TYR 95 HE2 -0.03 0.08 -0.17 -0.04 6.85 6.69 1qk1H1 ASP 96 H -0.43 0.11 0.16 -0.55 8.40 7.69 1qk1H1 ASP 96 HA -0.06 0.25 0.89 -0.75 4.63 4.96 1qk1H1 ASP 96 HB2 -0.07 0.19 0.06 -0.04 2.71 2.85 1qk1H1 ASP 96 HB3 -0.16 -0.04 0.22 -0.04 2.70 2.68 1qk1H1 PRO 97 HA -0.03 0.19 0.39 -0.51 4.44 4.49 1qk1H1 PRO 97 HB2 0.05 -0.02 -0.02 -0.04 2.28 2.25 1qk1H1 PRO 97 HB3 0.17 0.07 -0.01 -0.04 2.02 2.22 1qk1H1 PRO 97 HG2 0.05 -0.02 -0.00 -0.04 2.03 2.02 1qk1H1 PRO 97 HG3 0.11 0.04 0.03 -0.04 2.03 2.18 1qk1H1 PRO 97 HD2 0.03 0.12 0.23 -0.04 3.68 4.02 1qk1H1 PRO 97 HD3 0.18 0.29 -0.04 -0.04 3.65 4.03 1qk1H1 ARG 98 H -0.06 0.03 -0.56 -0.55 8.46 7.32 1qk1H1 ARG 98 HA -0.02 0.15 0.65 -0.75 4.34 4.36 1qk1H1 ARG 98 HB2 -0.02 -0.02 0.01 -0.04 1.90 1.82 1qk1H1 ARG 98 HB3 -0.02 0.02 0.00 -0.04 1.80 1.77 1qk1H1 ARG 98 HG2 0.00 0.02 -0.01 -0.04 1.67 1.64 1qk1H1 ARG 98 HG3 0.01 -0.06 -0.12 -0.04 1.67 1.47 1qk1H1 ARG 98 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 1qk1H1 ARG 98 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 1qk1H1 THR 99 H -0.12 0.23 -0.03 -0.55 8.28 7.82 1qk1H1 THR 99 HA -0.05 0.22 0.94 -0.75 4.39 4.74 1qk1H1 THR 99 HB -0.05 -0.01 0.11 -0.04 4.32 4.33 1qk1H1 THR 99 HG23 -0.04 -0.02 -0.20 -0.04 1.22 0.92 1qk1H1 MET 100 H -0.21 0.33 0.19 -0.55 8.47 8.23 1qk1H1 MET 100 HA -0.10 0.21 1.04 -0.75 4.52 4.92 1qk1H1 MET 100 HB2 -0.84 0.03 -0.01 -0.04 2.15 1.28 1qk1H1 MET 100 HB3 -0.26 0.03 0.10 -0.04 2.03 1.85 1qk1H1 MET 100 HG2 -0.14 0.06 -0.04 -0.04 2.63 2.46 1qk1H1 MET 100 HG3 -0.24 -0.07 -0.04 -0.04 2.56 2.18 1qk1H1 MET 100 HE3 -0.11 0.06 0.05 -0.04 2.10 2.06 1qk1H1 LYS 101 H 0.02 0.21 0.20 -0.55 8.42 8.30 1qk1H1 LYS 101 HA 0.09 0.23 1.01 -0.75 4.32 4.88 1qk1H1 LYS 101 HB2 0.04 -0.03 0.03 -0.04 1.87 1.87 1qk1H1 LYS 101 HB3 0.06 0.05 0.01 -0.04 1.79 1.87 1qk1H1 LYS 101 HG2 -0.00 0.05 -0.20 -0.04 1.46 1.27 1qk1H1 LYS 101 HG3 -0.00 -0.01 -0.41 -0.04 1.46 1.00 1qk1H1 LYS 101 HD2 0.02 -0.01 -0.06 -0.04 1.69 1.60 1qk1H1 LYS 101 HD3 0.03 -0.04 -0.05 -0.04 1.68 1.58 1qk1H1 LYS 101 HE2 -0.01 -0.02 -0.10 -0.04 2.99 2.82 1qk1H1 LYS 101 HE3 -0.00 0.04 -0.10 -0.04 2.99 2.89 1qk1H1 HIS 102 H 0.12 0.69 0.29 -0.55 8.41 8.96 1qk1H1 HIS 102 HA 0.07 0.12 0.80 -0.75 4.63 4.87 1qk1H1 HIS 102 HB2 -0.15 0.07 -0.16 -0.04 3.26 2.98 1qk1H1 HIS 102 HB3 -0.14 -0.04 -0.12 -0.04 3.20 2.86 1qk1H1 HIS 102 HD2 0.04 -0.08 -0.30 -0.04 6.97 6.58 1qk1H1 HIS 102 HE1 -0.03 0.30 -0.01 -0.04 7.75 7.96 1qk1H1 THR 103 H -0.45 0.18 0.02 -0.55 8.28 7.48 1qk1H1 THR 103 HA 0.05 0.21 1.06 -0.75 4.39 4.95 1qk1H1 THR 103 HB 0.08 0.05 -0.00 -0.04 4.32 4.42 1qk1H1 THR 103 HG23 0.07 0.02 -0.12 -0.04 1.22 1.15 1qk1H1 THR 104 H 0.12 0.21 0.14 -0.55 8.28 8.20 1qk1H1 THR 104 HA 0.12 0.08 0.75 -0.75 4.39 4.58 1qk1H1 THR 104 HB 0.06 0.02 0.10 -0.04 4.32 4.47 1qk1H1 THR 104 HG23 0.18 -0.01 -0.13 -0.04 1.22 1.21 1qk1H1 ASP 105 H 0.12 0.11 0.13 -0.55 8.40 8.22 1qk1H1 ASP 105 HA 0.04 0.18 0.74 -0.75 4.63 4.83 1qk1H1 ASP 105 HB2 -0.01 0.15 -0.27 -0.04 2.71 2.54 1qk1H1 ASP 105 HB3 0.05 -0.24 0.16 -0.04 2.70 2.63 1qk1H1 LEU 106 H 0.05 0.26 0.02 -0.55 8.37 8.15 1qk1H1 LEU 106 HA 0.13 0.21 0.88 -0.75 4.35 4.82 1qk1H1 LEU 106 HB2 0.01 0.04 0.11 -0.04 1.64 1.76 1qk1H1 LEU 106 HB3 -0.04 0.04 0.23 -0.04 1.64 1.83 1qk1H1 LEU 106 HG 0.14 -0.16 -0.22 -0.04 1.64 1.36 1qk1H1 LEU 106 HD13 0.04 0.03 -0.03 -0.04 0.93 0.93 1qk1H1 LEU 106 HD23 0.19 0.04 -0.02 -0.04 0.89 1.06 1qk1H1 ASP 107 H 0.07 0.12 -0.35 -0.55 8.40 7.69 1qk1H1 ASP 107 HA -0.01 0.19 0.75 -0.75 4.63 4.80 1qk1H1 ASP 107 HB2 0.02 0.04 0.05 -0.04 2.71 2.77 1qk1H1 ASP 107 HB3 0.04 0.01 0.15 -0.04 2.70 2.86 1qk1H1 ALA 108 H -0.09 0.35 0.05 -0.55 8.40 8.16 1qk1H1 ALA 108 HA 0.20 0.07 0.26 -0.75 4.34 4.11 1qk1H1 ALA 108 HB3 -0.14 0.05 0.01 -0.04 1.41 1.29 1qk1H1 SER 109 H 0.02 0.04 -0.43 -0.55 8.46 7.54 1qk1H1 SER 109 HA 0.03 0.13 0.38 -0.75 4.49 4.28 1qk1H1 SER 109 HB2 0.01 0.05 0.08 -0.04 3.95 4.05 1qk1H1 SER 109 HB3 0.01 -0.03 0.05 -0.04 3.93 3.91 1qk1H1 LYS 110 H 0.07 0.38 -0.41 -0.55 8.42 7.90 1qk1H1 LYS 110 HA 0.03 0.12 0.51 -0.75 4.32 4.23 1qk1H1 LYS 110 HB2 0.07 0.01 -0.03 -0.04 1.87 1.88 1qk1H1 LYS 110 HB3 0.03 -0.02 0.09 -0.04 1.79 1.86 1qk1H1 LYS 110 HG2 0.03 0.01 -0.05 -0.04 1.46 1.41 1qk1H1 LYS 110 HG3 0.04 0.03 0.03 -0.04 1.46 1.52 1qk1H1 LYS 110 HD2 0.03 -0.06 -0.01 -0.04 1.69 1.61 1qk1H1 LYS 110 HD3 0.02 0.03 -0.00 -0.04 1.68 1.68 1qk1H1 LYS 110 HE2 0.02 0.03 -0.01 -0.04 2.99 2.98 1qk1H1 LYS 110 HE3 0.02 -0.08 0.01 -0.04 2.99 2.90 1qk1H1 ILE 111 H 0.08 0.40 -0.43 -0.55 8.25 7.75 1qk1H1 ILE 111 HA 0.03 0.02 0.58 -0.75 4.18 4.06 1qk1H1 ILE 111 HB 0.10 0.13 0.13 -0.04 1.89 2.21 1qk1H1 ILE 111 HG12 0.24 -0.04 -0.01 -0.04 1.49 1.64 1qk1H1 ILE 111 HG13 0.20 -0.05 -0.03 -0.04 1.21 1.28 1qk1H1 ILE 111 HG23 -0.00 0.00 -0.29 -0.04 0.93 0.60 1qk1H1 ILE 111 HD13 -0.04 0.00 -0.09 -0.04 0.88 0.71 1qk1H1 ARG 112 H 0.01 0.17 0.19 -0.55 8.46 8.27 1qk1H1 ARG 112 HA 0.02 0.13 0.83 -0.75 4.34 4.56 1qk1H1 ARG 112 HB2 0.01 -0.03 0.01 -0.04 1.90 1.85 1qk1H1 ARG 112 HB3 0.02 0.06 -0.01 -0.04 1.80 1.82 1qk1H1 ARG 112 HG2 0.01 -0.03 0.20 -0.04 1.67 1.81 1qk1H1 ARG 112 HG3 0.01 -0.03 0.02 -0.04 1.67 1.64 1qk1H1 ARG 112 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 1qk1H1 ARG 112 HD3 0.02 -0.02 0.00 -0.04 3.22 3.18 1qk1H1 SER 113 H 0.01 0.14 0.13 -0.55 8.46 8.19 1qk1H1 SER 113 HA 0.01 0.02 0.30 -0.75 4.49 4.06 1qk1H1 SER 113 HB2 0.01 0.00 -0.13 -0.04 3.95 3.79 1qk1H1 SER 113 HB3 -0.01 0.37 0.43 -0.04 3.93 4.69 1qk1H1 GLY 114 H -0.12 0.12 0.12 -0.55 8.43 8.01 1qk1H1 GLY 114 HA2 -0.34 0.05 0.25 -0.51 4.01 3.46 1qk1H1 GLY 114 HA3 -0.14 0.23 0.85 -0.51 4.01 4.44 1qk1H1 TYR 115 H -0.06 0.11 0.02 -0.55 8.29 7.81 1qk1H1 TYR 115 HA -0.18 0.22 1.06 -0.75 4.56 4.91 1qk1H1 TYR 115 HB2 -0.06 -0.02 -0.10 -0.04 3.06 2.84 1qk1H1 TYR 115 HB3 -0.04 0.01 0.13 -0.04 2.98 3.04 1qk1H1 TYR 115 HD2 0.00 0.12 -0.20 -0.04 7.15 7.03 1qk1H1 TYR 115 HE2 0.03 0.00 -0.02 -0.04 6.85 6.82 1qk1H1 PHE 116 H -0.10 0.67 0.21 -0.55 8.34 8.57 1qk1H1 PHE 116 HA 0.13 0.08 0.56 -0.75 4.62 4.64 1qk1H1 PHE 116 HB2 0.10 -0.02 0.06 -0.04 3.15 3.25 1qk1H1 PHE 116 HB3 0.11 0.02 0.03 -0.04 3.06 3.17 1qk1H1 PHE 116 HD2 0.04 -0.00 -0.02 -0.04 7.28 7.27 1qk1H1 PHE 116 HE2 0.01 0.10 -0.00 -0.04 7.38 7.45 1qk1H1 PHE 116 HZ -0.00 0.04 -0.13 -0.04 7.32 7.19 1qk1H1 ASP 117 H 0.30 0.15 0.18 -0.55 8.40 8.48 1qk1H1 ASP 117 HA 0.17 0.09 0.51 -0.75 4.63 4.65 1qk1H1 ASP 117 HB2 0.18 0.08 0.19 -0.04 2.71 3.12 1qk1H1 ASP 117 HB3 0.33 -0.03 0.24 -0.04 2.70 3.20 1qk1H1 GLU 118 H 0.16 0.21 0.24 -0.55 8.60 8.66 1qk1H1 GLU 118 HA 0.16 0.16 0.41 -0.75 4.29 4.27 1qk1H1 GLU 118 HB2 0.12 -0.01 0.17 -0.04 2.09 2.33 1qk1H1 GLU 118 HB3 0.09 0.06 0.17 -0.04 1.99 2.27 1qk1H1 GLU 118 HG2 0.14 0.11 0.10 -0.04 2.34 2.65 1qk1H1 GLU 118 HG3 0.25 0.06 0.02 -0.04 2.34 2.63 1qk1H1 ARG 119 H 0.06 0.05 -0.50 -0.55 8.46 7.52 1qk1H1 ARG 119 HA -0.09 0.25 0.83 -0.75 4.34 4.57 1qk1H1 ARG 119 HB2 -0.26 0.04 0.15 -0.04 1.90 1.79 1qk1H1 ARG 119 HB3 -0.10 -0.02 0.02 -0.04 1.80 1.66 1qk1H1 ARG 119 HG2 -0.45 -0.00 -0.14 -0.04 1.67 1.03 1qk1H1 ARG 119 HG3 -0.53 0.04 -0.05 -0.04 1.67 1.09 1qk1H1 ARG 119 HD2 0.01 -0.07 -0.02 -0.04 3.22 3.09 1qk1H1 ARG 119 HD3 0.13 -0.01 -0.02 -0.04 3.22 3.29 1qk1H1 TYR 120 H 0.12 0.21 -0.07 -0.55 8.29 8.00 1qk1H1 TYR 120 HA 0.02 0.21 0.94 -0.75 4.56 4.98 1qk1H1 TYR 120 HB2 0.03 0.02 0.16 -0.04 3.06 3.23 1qk1H1 TYR 120 HB3 0.01 0.01 0.09 -0.04 2.98 3.05 1qk1H1 TYR 120 HD2 0.02 0.12 0.09 -0.04 7.15 7.34 1qk1H1 TYR 120 HE2 0.01 -0.03 -0.02 -0.04 6.85 6.77 1qk1H1 VAL 121 H 0.18 0.26 0.13 -0.55 8.24 8.26 1qk1H1 VAL 121 HA 0.09 0.24 0.96 -0.75 4.13 4.66 1qk1H1 VAL 121 HB 0.19 -0.07 -0.09 -0.04 2.12 2.12 1qk1H1 VAL 121 HG13 0.14 0.02 -0.24 -0.04 0.97 0.85 1qk1H1 VAL 121 HG23 -0.13 -0.02 -0.07 -0.04 0.95 0.69 1qk1H1 LEU 122 H 0.10 0.68 0.38 -0.55 8.37 8.99 1qk1H1 LEU 122 HA 0.07 0.09 0.61 -0.75 4.35 4.36 1qk1H1 LEU 122 HB2 0.13 -0.01 0.14 -0.04 1.64 1.86 1qk1H1 LEU 122 HB3 0.08 -0.02 0.06 -0.04 1.64 1.72 1qk1H1 LEU 122 HG 0.07 0.07 -0.06 -0.04 1.64 1.68 1qk1H1 LEU 122 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.82 1qk1H1 LEU 122 HD23 0.03 0.01 -0.14 -0.04 0.89 0.75 1qk1H1 SER 123 H 0.09 0.18 0.30 -0.55 8.46 8.48 1qk1H1 SER 123 HA 0.04 0.13 0.87 -0.75 4.49 4.77 1qk1H1 SER 123 HB2 -0.04 0.13 0.09 -0.04 3.95 4.09 1qk1H1 SER 123 HB3 0.02 0.02 -0.04 -0.04 3.93 3.89 1qk1H1 SER 124 H 0.02 0.65 0.31 -0.55 8.46 8.89 1qk1H1 SER 124 HA 0.04 0.27 1.16 -0.75 4.49 5.20 1qk1H1 SER 124 HB2 0.04 -0.05 -0.11 -0.04 3.95 3.78 1qk1H1 SER 124 HB3 0.08 -0.02 -0.04 -0.04 3.93 3.92 1qk1H1 ARG 125 H -0.01 0.67 0.40 -0.55 8.46 8.97 1qk1H1 ARG 125 HA -0.00 0.22 0.79 -0.75 4.34 4.60 1qk1H1 ARG 125 HB2 -0.03 0.10 0.14 -0.04 1.90 2.07 1qk1H1 ARG 125 HB3 -0.05 -0.03 -0.25 -0.04 1.80 1.43 1qk1H1 ARG 125 HG2 -0.09 -0.05 -0.15 -0.04 1.67 1.34 1qk1H1 ARG 125 HG3 -0.05 -0.00 -0.24 -0.04 1.67 1.33 1qk1H1 ARG 125 HD2 -0.06 0.02 -0.14 -0.04 3.22 2.99 1qk1H1 ARG 125 HD3 -0.08 0.00 -0.15 -0.04 3.22 2.96 1qk1H1 VAL 126 H -0.02 0.67 0.42 -0.55 8.24 8.75 1qk1H1 VAL 126 HA -0.15 0.27 1.09 -0.75 4.13 4.58 1qk1H1 VAL 126 HB -0.32 -0.03 0.13 -0.04 2.12 1.86 1qk1H1 VAL 126 HG13 -0.88 -0.01 -0.12 -0.04 0.97 -0.08 1qk1H1 VAL 126 HG23 -0.11 -0.03 -0.14 -0.04 0.95 0.63 1qk1H1 ARG 127 H -0.11 0.45 0.31 -0.55 8.46 8.56 1qk1H1 ARG 127 HA 0.07 0.35 1.27 -0.75 4.34 5.29 1qk1H1 ARG 127 HB2 -0.08 -0.01 -0.03 -0.04 1.90 1.74 1qk1H1 ARG 127 HB3 -0.04 0.02 0.12 -0.04 1.80 1.85 1qk1H1 ARG 127 HG2 -0.02 0.14 -0.07 -0.04 1.67 1.69 1qk1H1 ARG 127 HG3 -0.10 -0.04 -0.04 -0.04 1.67 1.44 1qk1H1 ARG 127 HD2 -0.03 -0.04 -0.09 -0.04 3.22 3.02 1qk1H1 ARG 127 HD3 -0.02 -0.01 -0.06 -0.04 3.22 3.08 1qk1H1 THR 128 H 0.09 0.58 0.43 -0.55 8.28 8.83 1qk1H1 THR 128 HA 0.05 0.49 0.59 -0.75 4.39 4.77 1qk1H1 THR 128 HB 0.36 -0.03 -0.17 -0.04 4.32 4.43 1qk1H1 THR 128 HG23 0.02 -0.03 -0.17 -0.04 1.22 1.00 1qk1H1 GLY 129 H -0.05 0.35 0.25 -0.55 8.43 8.43 1qk1H1 GLY 129 HA2 -0.09 0.16 0.98 -0.51 4.01 4.55 1qk1H1 GLY 129 HA3 -0.05 -0.01 0.40 -0.51 4.01 3.84 1qk1H1 ARG 130 H -0.13 0.46 0.28 -0.55 8.46 8.51 1qk1H1 ARG 130 HA -0.32 0.17 0.75 -0.75 4.34 4.19 1qk1H1 ARG 130 HB2 -0.39 -0.03 -0.05 -0.04 1.90 1.39 1qk1H1 ARG 130 HB3 -0.95 0.00 -0.05 -0.04 1.80 0.76 1qk1H1 ARG 130 HG2 -0.56 -0.00 -0.56 -0.04 1.67 0.51 1qk1H1 ARG 130 HG3 -1.02 -0.01 -0.14 -0.04 1.67 0.45 1qk1H1 ARG 130 HD2 -1.78 -0.07 0.02 -0.04 3.22 1.36 1qk1H1 ARG 130 HD3 -0.91 0.14 0.18 -0.04 3.22 2.58 1qk1H1 SER 131 H -0.03 0.24 0.25 -0.55 8.46 8.36 1qk1H1 SER 131 HA 0.10 0.09 1.00 -0.75 4.49 4.93 1qk1H1 SER 131 HB2 0.05 -0.02 0.16 -0.04 3.95 4.10 1qk1H1 SER 131 HB3 -0.08 0.04 -0.01 -0.04 3.93 3.83 1qk1H1 ILE 132 H 0.81 0.16 0.15 -0.55 8.25 8.81 1qk1H1 ILE 132 HA 0.29 0.21 0.75 -0.75 4.18 4.68 1qk1H1 ILE 132 HB -0.06 -0.03 0.13 -0.04 1.89 1.89 1qk1H1 ILE 132 HG12 0.07 -0.10 0.03 -0.04 1.49 1.44 1qk1H1 ILE 132 HG13 -0.22 0.06 0.01 -0.04 1.21 1.02 1qk1H1 ILE 132 HG23 0.03 0.06 -0.08 -0.04 0.93 0.90 1qk1H1 ILE 132 HD13 0.11 0.01 -0.19 -0.04 0.88 0.78 1qk1H1 ARG 133 H 0.27 0.63 0.24 -0.55 8.46 9.05 1qk1H1 ARG 133 HA 0.18 -0.08 0.37 -0.75 4.34 4.05 1qk1H1 ARG 133 HB2 0.18 0.01 -0.18 -0.04 1.90 1.87 1qk1H1 ARG 133 HB3 0.18 0.03 0.03 -0.04 1.80 2.00 1qk1H1 ARG 133 HG2 0.09 0.06 -0.24 -0.04 1.67 1.54 1qk1H1 ARG 133 HG3 0.11 -0.16 0.02 -0.04 1.67 1.60 1qk1H1 ARG 133 HD2 0.10 0.05 -0.05 -0.04 3.22 3.28 1qk1H1 ARG 133 HD3 0.07 0.01 -0.03 -0.04 3.22 3.22 1qk1H1 GLY 134 H 0.13 0.02 0.16 -0.55 8.43 8.20 1qk1H1 GLY 134 HA2 0.09 -0.05 0.34 -0.51 4.01 3.89 1qk1H1 GLY 134 HA3 0.16 0.22 0.67 -0.51 4.01 4.55 1qk1H1 LEU 135 H 0.19 0.37 -0.09 -0.55 8.37 8.29 1qk1H1 LEU 135 HA 0.10 0.11 0.91 -0.75 4.35 4.72 1qk1H1 LEU 135 HB2 0.04 0.07 0.04 -0.04 1.64 1.75 1qk1H1 LEU 135 HB3 -0.02 0.05 0.01 -0.04 1.64 1.64 1qk1H1 LEU 135 HG 0.26 0.00 -0.42 -0.04 1.64 1.44 1qk1H1 LEU 135 HD13 -0.26 0.01 -0.12 -0.04 0.93 0.51 1qk1H1 LEU 135 HD23 0.07 0.01 0.06 -0.04 0.89 0.99 1qk1H1 SER 136 H 0.05 0.07 0.13 -0.55 8.46 8.17 1qk1H1 SER 136 HA -0.00 -0.08 0.51 -0.75 4.49 4.17 1qk1H1 SER 136 HB2 -0.00 -0.08 0.01 -0.04 3.95 3.84 1qk1H1 SER 136 HB3 -0.11 0.17 0.02 -0.04 3.93 3.97 1qk1H1 LEU 137 H -0.15 0.41 0.20 -0.55 8.37 8.28 1qk1H1 LEU 137 HA -0.12 0.09 0.47 -0.75 4.35 4.04 1qk1H1 LEU 137 HB2 -0.23 0.09 -0.11 -0.04 1.64 1.36 1qk1H1 LEU 137 HB3 -0.16 0.03 0.05 -0.04 1.64 1.52 1qk1H1 LEU 137 HG -0.13 -0.15 -0.24 -0.04 1.64 1.07 1qk1H1 LEU 137 HD13 -0.07 -0.02 -0.44 -0.04 0.93 0.35 1qk1H1 LEU 137 HD23 -0.32 0.01 -0.14 -0.04 0.89 0.40 1qk1H1 PRO 138 HA 0.04 0.08 0.32 -0.51 4.44 4.37 1qk1H1 PRO 138 HB2 0.02 0.01 -0.07 -0.04 2.28 2.21 1qk1H1 PRO 138 HB3 0.07 0.22 -0.02 -0.04 2.02 2.24 1qk1H1 PRO 138 HG2 0.03 -0.03 -0.44 -0.04 2.03 1.55 1qk1H1 PRO 138 HG3 0.09 0.08 -0.20 -0.04 2.03 1.96 1qk1H1 PRO 138 HD2 -0.08 0.07 0.11 -0.04 3.68 3.73 1qk1H1 PRO 138 HD3 -0.11 -0.00 0.11 -0.04 3.65 3.61 1qk1H1 PRO 139 HA 0.06 0.24 0.39 -0.51 4.44 4.62 1qk1H1 PRO 139 HB2 -0.38 -0.12 -0.12 -0.04 2.28 1.62 1qk1H1 PRO 139 HB3 0.16 0.20 0.07 -0.04 2.02 2.41 1qk1H1 PRO 139 HG2 -0.05 0.09 -0.01 -0.04 2.03 2.01 1qk1H1 PRO 139 HG3 0.03 0.01 -0.04 -0.04 2.03 1.99 1qk1H1 PRO 139 HD2 -0.21 0.01 -0.18 -0.04 3.68 3.25 1qk1H1 PRO 139 HD3 -0.06 0.02 -0.03 -0.04 3.65 3.54 1qk1H1 ALA 140 H -0.27 0.31 -0.17 -0.55 8.40 7.72 1qk1H1 ALA 140 HA 0.05 0.27 0.98 -0.75 4.34 4.88 1qk1H1 ALA 140 HB3 -0.74 -0.01 0.00 -0.04 1.41 0.62 1qk1H1 CYS 141 H -0.05 0.47 -0.07 -0.55 8.50 8.30 1qk1H1 CYS 141 HA 0.01 -0.14 0.37 -0.75 4.58 4.06 1qk1H1 CYS 141 HB2 0.02 -0.15 -0.05 -0.04 2.97 2.75 1qk1H1 CYS 141 HB3 0.04 0.18 -0.21 -0.04 2.97 2.93 1qk1H1 THR 142 H 0.03 -0.05 0.20 -0.55 8.28 7.92 1qk1H1 THR 142 HA 0.05 0.27 0.64 -0.75 4.39 4.59 1qk1H1 THR 142 HB 0.04 -0.02 0.20 -0.04 4.32 4.49 1qk1H1 THR 142 HG23 0.05 0.05 0.09 -0.04 1.22 1.37 1qk1H1 ARG 143 H 0.03 0.20 0.15 -0.55 8.46 8.28 1qk1H1 ARG 143 HA 0.01 0.21 0.35 -0.75 4.34 4.15 1qk1H1 ARG 143 HB2 0.02 -0.05 0.14 -0.04 1.90 1.97 1qk1H1 ARG 143 HB3 0.01 0.02 -0.04 -0.04 1.80 1.75 1qk1H1 ARG 143 HG2 0.01 0.08 0.02 -0.04 1.67 1.75 1qk1H1 ARG 143 HG3 0.03 0.03 0.04 -0.04 1.67 1.72 1qk1H1 ARG 143 HD2 0.02 -0.04 0.03 -0.04 3.22 3.19 1qk1H1 ARG 143 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 1qk1H1 ALA 144 H 0.02 0.09 -0.12 -0.55 8.40 7.83 1qk1H1 ALA 144 HA -0.00 0.12 0.43 -0.75 4.34 4.13 1qk1H1 ALA 144 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 1qk1H1 GLU 145 H 0.01 0.04 -0.28 -0.55 8.60 7.83 1qk1H1 GLU 145 HA -0.00 0.09 0.43 -0.75 4.29 4.06 1qk1H1 GLU 145 HB2 0.01 0.05 0.17 -0.04 2.09 2.28 1qk1H1 GLU 145 HB3 0.00 0.06 0.03 -0.04 1.99 2.04 1qk1H1 GLU 145 HG2 0.04 0.09 0.11 -0.04 2.34 2.53 1qk1H1 GLU 145 HG3 0.03 -0.04 0.09 -0.04 2.34 2.39 1qk1H1 ARG 146 H -0.01 0.51 -0.21 -0.55 8.46 8.19 1qk1H1 ARG 146 HA -0.07 0.04 0.40 -0.75 4.34 3.96 1qk1H1 ARG 146 HB2 -0.00 0.08 -0.02 -0.04 1.90 1.91 1qk1H1 ARG 146 HB3 -0.02 0.03 0.04 -0.04 1.80 1.81 1qk1H1 ARG 146 HG2 -0.04 -0.02 -0.07 -0.04 1.67 1.49 1qk1H1 ARG 146 HG3 -0.01 -0.04 -0.00 -0.04 1.67 1.58 1qk1H1 ARG 146 HD2 -0.03 -0.02 -0.10 -0.04 3.22 3.03 1qk1H1 ARG 146 HD3 -0.05 0.11 -0.07 -0.04 3.22 3.18 1qk1H1 ARG 147 H -0.04 0.50 -0.20 -0.55 8.46 8.18 1qk1H1 ARG 147 HA -0.06 0.03 0.45 -0.75 4.34 4.01 1qk1H1 ARG 147 HB2 -0.03 0.09 0.15 -0.04 1.90 2.07 1qk1H1 ARG 147 HB3 -0.04 -0.06 0.03 -0.04 1.80 1.69 1qk1H1 ARG 147 HG2 -0.03 -0.07 0.02 -0.04 1.67 1.55 1qk1H1 ARG 147 HG3 -0.03 0.08 0.03 -0.04 1.67 1.71 1qk1H1 ARG 147 HD2 -0.01 -0.02 -0.18 -0.04 3.22 2.97 1qk1H1 ARG 147 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.10 1qk1H1 GLU 148 H -0.07 0.42 -0.30 -0.55 8.60 8.10 1qk1H1 GLU 148 HA -0.11 0.00 0.43 -0.75 4.29 3.86 1qk1H1 GLU 148 HB2 -0.02 0.07 0.14 -0.04 2.09 2.23 1qk1H1 GLU 148 HB3 -0.10 0.10 0.09 -0.04 1.99 2.04 1qk1H1 GLU 148 HG2 0.14 0.00 -0.03 -0.04 2.34 2.41 1qk1H1 GLU 148 HG3 -0.25 -0.03 -0.05 -0.04 2.34 1.96 1qk1H1 VAL 149 H -0.20 0.48 -0.16 -0.55 8.24 7.80 1qk1H1 VAL 149 HA -0.42 -0.00 0.45 -0.75 4.13 3.41 1qk1H1 VAL 149 HB -0.24 0.23 0.20 -0.04 2.12 2.27 1qk1H1 VAL 149 HG13 -0.26 -0.04 -0.06 -0.04 0.97 0.58 1qk1H1 VAL 149 HG23 -0.64 0.02 0.07 -0.04 0.95 0.36 1qk1H1 GLU 150 H -0.15 0.47 -0.14 -0.55 8.60 8.23 1qk1H1 GLU 150 HA -0.15 0.00 0.38 -0.75 4.29 3.77 1qk1H1 GLU 150 HB2 -0.06 0.23 0.14 -0.04 2.09 2.36 1qk1H1 GLU 150 HB3 -0.09 0.08 0.19 -0.04 1.99 2.12 1qk1H1 GLU 150 HG2 -0.13 -0.04 -0.30 -0.04 2.34 1.82 1qk1H1 GLU 150 HG3 -0.05 -0.04 -0.06 -0.04 2.34 2.15 1qk1H1 ARG 151 H -0.16 0.59 -0.10 -0.55 8.46 8.24 1qk1H1 ARG 151 HA -0.15 -0.02 0.37 -0.75 4.34 3.79 1qk1H1 ARG 151 HB2 -0.14 0.11 0.14 -0.04 1.90 1.97 1qk1H1 ARG 151 HB3 -0.10 -0.03 -0.02 -0.04 1.80 1.61 1qk1H1 ARG 151 HG2 -0.07 -0.05 0.02 -0.04 1.67 1.53 1qk1H1 ARG 151 HG3 -0.08 0.07 0.07 -0.04 1.67 1.69 1qk1H1 ARG 151 HD2 -0.05 0.02 -0.06 -0.04 3.22 3.09 1qk1H1 ARG 151 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.11 1qk1H1 VAL 152 H -0.34 0.53 -0.21 -0.55 8.24 7.67 1qk1H1 VAL 152 HA -0.33 0.04 0.42 -0.75 4.13 3.51 1qk1H1 VAL 152 HB -0.61 0.08 0.18 -0.04 2.12 1.74 1qk1H1 VAL 152 HG13 -0.72 -0.02 -0.13 -0.04 0.97 0.06 1qk1H1 VAL 152 HG23 -1.27 0.05 0.04 -0.04 0.95 -0.28 1qk1H1 VAL 153 H -0.28 0.61 -0.10 -0.55 8.24 7.92 1qk1H1 VAL 153 HA -0.22 0.01 0.36 -0.75 4.13 3.52 1qk1H1 VAL 153 HB -0.20 0.13 0.12 -0.04 2.12 2.12 1qk1H1 VAL 153 HG13 -0.19 -0.02 -0.21 -0.04 0.97 0.50 1qk1H1 VAL 153 HG23 -0.14 0.01 -0.03 -0.04 0.95 0.74 1qk1H1 VAL 154 H -0.30 0.79 -0.03 -0.55 8.24 8.16 1qk1H1 VAL 154 HA -0.38 -0.03 0.31 -0.75 4.13 3.27 1qk1H1 VAL 154 HB -0.30 0.10 0.06 -0.04 2.12 1.94 1qk1H1 VAL 154 HG13 -0.24 -0.02 -0.12 -0.04 0.97 0.55 1qk1H1 VAL 154 HG23 -1.00 -0.00 -0.04 -0.04 0.95 -0.13 1qk1H1 ASP 155 H -0.19 0.45 -0.47 -0.55 8.40 7.64 1qk1H1 ASP 155 HA -0.10 0.00 0.41 -0.75 4.63 4.19 1qk1H1 ASP 155 HB2 -0.13 0.21 0.18 -0.04 2.71 2.92 1qk1H1 ASP 155 HB3 -0.08 -0.04 -0.06 -0.04 2.70 2.49 1qk1H1 ALA 156 H -0.18 0.45 -0.13 -0.55 8.40 8.00 1qk1H1 ALA 156 HA -0.11 0.04 0.33 -0.75 4.34 3.85 1qk1H1 ALA 156 HB3 -0.16 0.02 0.05 -0.04 1.41 1.28 1qk1H1 LEU 157 H -0.28 0.70 -0.06 -0.55 8.37 8.18 1qk1H1 LEU 157 HA -0.39 -0.01 0.28 -0.75 4.35 3.47 1qk1H1 LEU 157 HB2 -0.46 0.07 -0.01 -0.04 1.64 1.20 1qk1H1 LEU 157 HB3 -1.26 -0.05 -0.08 -0.04 1.64 0.21 1qk1H1 LEU 157 HG -0.45 0.24 -0.05 -0.04 1.64 1.34 1qk1H1 LEU 157 HD13 -0.86 -0.03 -0.16 -0.04 0.93 -0.15 1qk1H1 LEU 157 HD23 -0.76 -0.02 -0.10 -0.04 0.89 -0.04 1qk1H1 SER 158 H -0.11 0.43 -0.49 -0.55 8.46 7.74 1qk1H1 SER 158 HA 0.08 0.00 0.40 -0.75 4.49 4.22 1qk1H1 SER 158 HB2 0.02 -0.10 0.14 -0.04 3.95 3.96 1qk1H1 SER 158 HB3 -0.02 0.05 0.12 -0.04 3.93 4.04 1qk1H1 GLY 159 H -0.06 0.58 -0.53 -0.55 8.43 7.88 1qk1H1 GLY 159 HA2 -0.00 0.06 0.68 -0.51 4.01 4.24 1qk1H1 GLY 159 HA3 -0.03 -0.02 0.30 -0.51 4.01 3.75 1qk1H1 LEU 160 H 0.01 0.44 -0.25 -0.55 8.37 8.02 1qk1H1 LEU 160 HA 0.01 -0.03 0.45 -0.75 4.35 4.03 1qk1H1 LEU 160 HB2 0.17 0.15 0.04 -0.04 1.64 1.96 1qk1H1 LEU 160 HB3 0.13 -0.10 -0.21 -0.04 1.64 1.43 1qk1H1 LEU 160 HG -0.11 0.07 -0.01 -0.04 1.64 1.55 1qk1H1 LEU 160 HD13 -0.15 -0.02 -0.02 -0.04 0.93 0.71 1qk1H1 LEU 160 HD23 -0.03 -0.03 -0.11 -0.04 0.89 0.68 1qk1H1 LYS 161 H 0.03 0.10 0.12 -0.55 8.42 8.13 1qk1H1 LYS 161 HA 0.06 0.26 0.89 -0.75 4.32 4.78 1qk1H1 LYS 161 HB2 0.01 -0.02 0.03 -0.04 1.87 1.85 1qk1H1 LYS 161 HB3 0.02 -0.13 0.13 -0.04 1.79 1.77 1qk1H1 LYS 161 HG2 0.03 0.00 -0.05 -0.04 1.46 1.39 1qk1H1 LYS 161 HG3 0.02 0.19 -0.60 -0.04 1.46 1.04 1qk1H1 LYS 161 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 1qk1H1 LYS 161 HD3 0.01 -0.08 -0.01 -0.04 1.68 1.56 1qk1H1 LYS 161 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1qk1H1 LYS 161 HE3 0.01 0.16 -0.04 -0.04 2.99 3.08 1qk1H1 GLY 162 H 0.03 0.19 0.16 -0.55 8.43 8.27 1qk1H1 GLY 162 HA2 0.02 0.08 0.38 -0.51 4.01 3.98 1qk1H1 GLY 162 HA3 0.02 0.04 0.49 -0.51 4.01 4.04 1qk1H1 ASP 163 H 0.01 0.17 0.23 -0.55 8.40 8.27 1qk1H1 ASP 163 HA 0.04 0.14 0.63 -0.75 4.63 4.68 1qk1H1 ASP 163 HB2 0.02 0.01 0.17 -0.04 2.71 2.87 1qk1H1 ASP 163 HB3 0.01 -0.01 0.13 -0.04 2.70 2.79 1qk1H1 LEU 164 H 0.05 0.37 -0.34 -0.55 8.37 7.91 1qk1H1 LEU 164 HA 0.17 0.12 0.74 -0.75 4.35 4.62 1qk1H1 LEU 164 HB2 0.06 0.12 0.03 -0.04 1.64 1.82 1qk1H1 LEU 164 HB3 0.15 0.01 0.06 -0.04 1.64 1.82 1qk1H1 LEU 164 HG -0.06 -0.09 -0.08 -0.04 1.64 1.37 1qk1H1 LEU 164 HD13 -0.11 -0.00 -0.06 -0.04 0.93 0.72 1qk1H1 LEU 164 HD23 -0.29 0.02 -0.05 -0.04 0.89 0.54 1qk1H1 ALA 165 H 0.11 0.18 -0.59 -0.55 8.40 7.55 1qk1H1 ALA 165 HA 0.24 0.23 0.25 -0.75 4.34 4.31 1qk1H1 ALA 165 HB3 0.08 -0.02 0.02 -0.04 1.41 1.44 1qk1H1 GLY 166 H 0.30 0.27 0.14 -0.55 8.43 8.60 1qk1H1 GLY 166 HA2 -0.17 -0.00 0.71 -0.51 4.01 4.05 1qk1H1 GLY 166 HA3 -0.62 0.14 0.29 -0.51 4.01 3.32 1qk1H1 ARG 167 H -0.80 0.56 0.31 -0.55 8.46 7.97 1qk1H1 ARG 167 HA -0.07 0.13 0.85 -0.75 4.34 4.50 1qk1H1 ARG 167 HB2 -0.19 0.03 -0.12 -0.04 1.90 1.58 1qk1H1 ARG 167 HB3 -0.39 0.01 0.04 -0.04 1.80 1.42 1qk1H1 ARG 167 HG2 -0.97 0.02 -0.27 -0.04 1.67 0.41 1qk1H1 ARG 167 HG3 -0.34 -0.00 0.08 -0.04 1.67 1.37 1qk1H1 ARG 167 HD2 -0.17 -0.01 -0.02 -0.04 3.22 2.98 1qk1H1 ARG 167 HD3 -0.17 -0.01 -0.06 -0.04 3.22 2.94 1qk1H1 TYR 168 H 0.03 0.18 0.19 -0.55 8.29 8.14 1qk1H1 TYR 168 HA 0.16 0.31 1.13 -0.75 4.56 5.40 1qk1H1 TYR 168 HB2 0.34 0.02 -0.05 -0.04 3.06 3.33 1qk1H1 TYR 168 HB3 0.06 -0.02 0.07 -0.04 2.98 3.05 1qk1H1 TYR 168 HD2 0.17 -0.00 -0.23 -0.04 7.15 7.04 1qk1H1 TYR 168 HE2 0.07 -0.02 -0.23 -0.04 6.85 6.62 1qk1H1 TYR 169 H -0.36 0.75 0.37 -0.55 8.29 8.51 1qk1H1 TYR 169 HA -0.23 0.15 0.98 -0.75 4.56 4.70 1qk1H1 TYR 169 HB2 -0.20 -0.03 0.09 -0.04 3.06 2.88 1qk1H1 TYR 169 HB3 -0.16 -0.02 -0.05 -0.04 2.98 2.71 1qk1H1 TYR 169 HD2 -0.10 0.10 -0.05 -0.04 7.15 7.06 1qk1H1 TYR 169 HE2 -0.24 -0.00 -0.09 -0.04 6.85 6.48 1qk1H1 ARG 170 H -0.13 0.17 0.10 -0.55 8.46 8.05 1qk1H1 ARG 170 HA -0.20 0.23 0.78 -0.75 4.34 4.40 1qk1H1 ARG 170 HB2 -0.03 -0.01 0.13 -0.04 1.90 1.95 1qk1H1 ARG 170 HB3 -0.04 -0.11 0.01 -0.04 1.80 1.61 1qk1H1 ARG 170 HG2 0.15 0.10 -0.02 -0.04 1.67 1.86 1qk1H1 ARG 170 HG3 0.17 0.02 -0.05 -0.04 1.67 1.76 1qk1H1 ARG 170 HD2 0.04 0.01 -0.02 -0.04 3.22 3.21 1qk1H1 ARG 170 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.15 1qk1H1 LEU 171 H -0.16 0.58 0.29 -0.55 8.37 8.53 1qk1H1 LEU 171 HA -0.14 0.03 0.34 -0.75 4.35 3.82 1qk1H1 LEU 171 HB2 -0.25 0.08 0.12 -0.04 1.64 1.55 1qk1H1 LEU 171 HB3 -0.15 -0.01 0.07 -0.04 1.64 1.50 1qk1H1 LEU 171 HG -0.29 0.08 -0.18 -0.04 1.64 1.21 1qk1H1 LEU 171 HD13 -0.36 0.01 -0.03 -0.04 0.93 0.51 1qk1H1 LEU 171 HD23 -0.43 -0.02 -0.06 -0.04 0.89 0.34 1qk1H1 SER 172 H -0.10 0.09 -0.25 -0.55 8.46 7.65 1qk1H1 SER 172 HA -0.05 0.16 0.45 -0.75 4.49 4.30 1qk1H1 SER 172 HB2 -0.04 0.03 0.07 -0.04 3.95 3.97 1qk1H1 SER 172 HB3 -0.08 0.02 -0.00 -0.04 3.93 3.82 1qk1H1 GLU 173 H -0.04 0.29 -0.31 -0.55 8.60 8.00 1qk1H1 GLU 173 HA -0.01 0.25 0.84 -0.75 4.29 4.60 1qk1H1 GLU 173 HB2 -0.01 -0.03 0.18 -0.04 2.09 2.20 1qk1H1 GLU 173 HB3 -0.01 0.04 -0.05 -0.04 1.99 1.93 1qk1H1 GLU 173 HG2 -0.02 -0.10 -0.03 -0.04 2.34 2.15 1qk1H1 GLU 173 HG3 -0.01 -0.01 -0.02 -0.04 2.34 2.26 1qk1H1 MET 174 H -0.03 0.29 -0.16 -0.55 8.47 8.02 1qk1H1 MET 174 HA 0.03 -0.05 0.49 -0.75 4.52 4.24 1qk1H1 MET 174 HB2 -0.05 0.15 0.06 -0.04 2.15 2.27 1qk1H1 MET 174 HB3 -0.04 0.07 0.08 -0.04 2.03 2.09 1qk1H1 MET 174 HG2 -0.04 0.00 -0.12 -0.04 2.63 2.43 1qk1H1 MET 174 HG3 0.01 -0.07 -0.06 -0.04 2.56 2.40 1qk1H1 MET 174 HE3 -0.10 0.02 -0.02 -0.04 2.10 1.96 1qk1H1 THR 175 H 0.02 0.05 0.21 -0.55 8.28 8.01 1qk1H1 THR 175 HA -0.00 0.24 0.61 -0.75 4.39 4.48 1qk1H1 THR 175 HB 0.00 -0.01 0.18 -0.04 4.32 4.46 1qk1H1 THR 175 HG23 0.01 0.06 0.09 -0.04 1.22 1.34 1qk1H1 GLU 176 H -0.01 0.21 0.16 -0.55 8.60 8.42 1qk1H1 GLU 176 HA -0.02 0.14 0.42 -0.75 4.29 4.08 1qk1H1 GLU 176 HB2 -0.01 -0.03 0.11 -0.04 2.09 2.13 1qk1H1 GLU 176 HB3 -0.01 0.05 0.03 -0.04 1.99 2.01 1qk1H1 GLU 176 HG2 -0.01 0.06 0.04 -0.04 2.34 2.38 1qk1H1 GLU 176 HG3 -0.01 -0.00 0.09 -0.04 2.34 2.38 1qk1H1 ALA 177 H -0.00 0.06 -0.17 -0.55 8.40 7.74 1qk1H1 ALA 177 HA -0.01 0.13 0.42 -0.75 4.34 4.12 1qk1H1 ALA 177 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1qk1H1 GLU 178 H 0.01 0.02 -0.18 -0.55 8.60 7.90 1qk1H1 GLU 178 HA 0.00 0.08 0.36 -0.75 4.29 3.98 1qk1H1 GLU 178 HB2 0.03 0.03 0.11 -0.04 2.09 2.21 1qk1H1 GLU 178 HB3 0.07 0.07 0.01 -0.04 1.99 2.10 1qk1H1 GLU 178 HG2 0.13 0.07 0.03 -0.04 2.34 2.53 1qk1H1 GLU 178 HG3 0.05 -0.13 0.10 -0.04 2.34 2.33 1qk1H1 GLN 179 H -0.04 0.64 -0.19 -0.55 8.47 8.34 1qk1H1 GLN 179 HA -0.10 0.02 0.33 -0.75 4.36 3.85 1qk1H1 GLN 179 HB2 -0.05 0.06 -0.02 -0.04 2.15 2.10 1qk1H1 GLN 179 HB3 -0.04 0.02 0.07 -0.04 2.02 2.03 1qk1H1 GLN 179 HG2 -0.05 -0.02 -0.25 -0.04 2.40 2.04 1qk1H1 GLN 179 HG3 -0.07 -0.01 -0.03 -0.04 2.39 2.24 1qk1H1 GLN 179 HE21 -0.02 -0.00 -0.05 -0.04 6.97 6.86 1qk1H1 GLN 179 HE22 -0.03 -0.01 -0.07 -0.04 7.69 7.53 1qk1H1 GLN 180 H -0.04 0.51 -0.25 -0.55 8.47 8.14 1qk1H1 GLN 180 HA -0.05 0.02 0.42 -0.75 4.36 3.98 1qk1H1 GLN 180 HB2 -0.03 0.08 0.16 -0.04 2.15 2.31 1qk1H1 GLN 180 HB3 -0.04 0.10 0.17 -0.04 2.02 2.21 1qk1H1 GLN 180 HG2 -0.03 -0.03 -0.00 -0.04 2.40 2.30 1qk1H1 GLN 180 HG3 -0.05 -0.01 -0.12 -0.04 2.39 2.18 1qk1H1 GLN 180 HE21 -0.04 0.01 -0.01 -0.04 6.97 6.89 1qk1H1 GLN 180 HE22 -0.06 -0.00 -0.02 -0.04 7.69 7.58 1qk1H1 GLN 181 H -0.06 0.52 -0.09 -0.55 8.47 8.29 1qk1H1 GLN 181 HA -0.09 0.01 0.41 -0.75 4.36 3.94 1qk1H1 GLN 181 HB2 -0.04 0.00 0.10 -0.04 2.15 2.17 1qk1H1 GLN 181 HB3 -0.06 0.09 0.14 -0.04 2.02 2.15 1qk1H1 GLN 181 HG2 -0.00 -0.02 -0.04 -0.04 2.40 2.30 1qk1H1 GLN 181 HG3 -0.07 0.01 -0.21 -0.04 2.39 2.07 1qk1H1 GLN 181 HE21 -0.11 0.01 -0.01 -0.04 6.97 6.82 1qk1H1 GLN 181 HE22 -0.15 0.00 -0.03 -0.04 7.69 7.46 1qk1H1 LEU 182 H -0.12 0.59 -0.17 -0.55 8.37 8.12 1qk1H1 LEU 182 HA -0.11 0.04 0.36 -0.75 4.35 3.88 1qk1H1 LEU 182 HB2 -0.13 0.16 0.08 -0.04 1.64 1.70 1qk1H1 LEU 182 HB3 -0.04 -0.09 -0.10 -0.04 1.64 1.37 1qk1H1 LEU 182 HG -0.33 0.08 -0.01 -0.04 1.64 1.34 1qk1H1 LEU 182 HD13 -0.47 -0.02 -0.15 -0.04 0.93 0.26 1qk1H1 LEU 182 HD23 -0.13 0.00 -0.11 -0.04 0.89 0.60 1qk1H1 ILE 183 H -0.09 0.45 -0.30 -0.55 8.25 7.75 1qk1H1 ILE 183 HA -0.03 -0.01 0.52 -0.75 4.18 3.90 1qk1H1 ILE 183 HB -0.07 0.15 0.16 -0.04 1.89 2.09 1qk1H1 ILE 183 HG12 -0.03 -0.06 -0.02 -0.04 1.49 1.34 1qk1H1 ILE 183 HG13 -0.06 0.35 0.07 -0.04 1.21 1.53 1qk1H1 ILE 183 HG23 -0.03 -0.01 -0.08 -0.04 0.93 0.77 1qk1H1 ILE 183 HD13 -0.03 -0.03 -0.08 -0.04 0.88 0.70 1qk1H1 ASP 184 H -0.16 0.44 -0.10 -0.55 8.40 8.04 1qk1H1 ASP 184 HA -0.28 0.03 0.43 -0.75 4.63 4.06 1qk1H1 ASP 184 HB2 -0.17 0.13 0.17 -0.04 2.71 2.80 1qk1H1 ASP 184 HB3 -0.17 -0.04 0.02 -0.04 2.70 2.47 1qk1H1 ASP 185 H -0.32 0.35 -0.20 -0.55 8.40 7.69 1qk1H1 ASP 185 HA -0.44 0.08 0.49 -0.75 4.63 4.01 1qk1H1 ASP 185 HB2 -0.78 -0.03 0.02 -0.04 2.71 1.88 1qk1H1 ASP 185 HB3 -1.71 0.01 0.02 -0.04 2.70 0.98 1qk1H1 HIS 186 H -0.33 0.20 -0.65 -0.55 8.41 7.08 1qk1H1 HIS 186 HA 0.07 0.04 0.30 -0.75 4.63 4.28 1qk1H1 HIS 186 HB2 0.03 0.24 0.20 -0.04 3.26 3.69 1qk1H1 HIS 186 HB3 0.12 -0.06 0.19 -0.04 3.20 3.41 1qk1H1 HIS 186 HD2 -0.02 -0.02 -0.14 -0.04 6.97 6.74 1qk1H1 HIS 186 HE1 0.01 -0.10 -0.00 -0.04 7.75 7.61 1qk1H1 PHE 187 H 0.15 0.51 0.08 -0.55 8.34 8.53 1qk1H1 PHE 187 HA 0.35 0.20 0.75 -0.75 4.62 5.16 1qk1H1 PHE 187 HB2 0.04 -0.03 -0.01 -0.04 3.15 3.12 1qk1H1 PHE 187 HB3 0.23 -0.07 -0.05 -0.04 3.06 3.12 1qk1H1 PHE 187 HD2 -0.02 0.08 -0.36 -0.04 7.28 6.94 1qk1H1 PHE 187 HE2 -0.28 -0.01 -0.10 -0.04 7.38 6.95 1qk1H1 PHE 187 HZ -0.08 0.14 -0.08 -0.04 7.32 7.26 1qk1H1 LEU 188 H 0.19 0.12 -0.06 -0.55 8.37 8.07 1qk1H1 LEU 188 HA -0.09 0.07 0.49 -0.75 4.35 4.07 1qk1H1 LEU 188 HB2 -0.04 -0.08 -0.17 -0.04 1.64 1.31 1qk1H1 LEU 188 HB3 0.00 0.00 -0.11 -0.04 1.64 1.49 1qk1H1 LEU 188 HG -0.18 0.13 -0.13 -0.04 1.64 1.42 1qk1H1 LEU 188 HD13 -0.25 -0.02 -0.01 -0.04 0.93 0.62 1qk1H1 LEU 188 HD23 -0.07 0.00 -0.09 -0.04 0.89 0.69 1qk1H1 PHE 189 H -0.67 0.25 0.17 -0.55 8.34 7.54 1qk1H1 PHE 189 HA -0.19 0.14 0.59 -0.75 4.62 4.40 1qk1H1 PHE 189 HB2 -0.56 0.00 0.05 -0.04 3.15 2.59 1qk1H1 PHE 189 HB3 -1.72 0.09 -0.15 -0.04 3.06 1.24 1qk1H1 PHE 189 HD2 -1.29 0.12 -0.26 -0.04 7.28 5.81 1qk1H1 PHE 189 HE2 -0.14 0.05 -0.06 -0.04 7.38 7.19 1qk1H1 PHE 189 HZ -0.16 0.04 -0.04 -0.04 7.32 7.12 1qk1H1 ASP 190 H 0.07 0.16 0.04 -0.55 8.40 8.12 1qk1H1 ASP 190 HA 0.15 0.24 0.91 -0.75 4.63 5.18 1qk1H1 ASP 190 HB2 -0.10 0.05 0.08 -0.04 2.71 2.69 1qk1H1 ASP 190 HB3 -0.01 0.01 0.05 -0.04 2.70 2.72 1qk1H1 LYS 191 H -0.31 0.07 0.08 -0.55 8.42 7.70 1qk1H1 LYS 191 HA -2.45 0.12 0.37 -0.75 4.32 1.60 1qk1H1 LYS 191 HB2 -0.95 -0.04 0.11 -0.04 1.87 0.95 1qk1H1 LYS 191 HB3 -0.46 -0.05 0.05 -0.04 1.79 1.29 1qk1H1 LYS 191 HG2 -0.49 0.17 -0.11 -0.04 1.46 0.99 1qk1H1 LYS 191 HG3 -1.01 0.04 0.06 -0.04 1.46 0.51 1qk1H1 LYS 191 HD2 -0.25 -0.04 -0.01 -0.04 1.69 1.35 1qk1H1 LYS 191 HD3 -0.21 -0.04 -0.04 -0.04 1.68 1.35 1qk1H1 LYS 191 HE2 -0.11 0.00 -0.02 -0.04 2.99 2.83 1qk1H1 LYS 191 HE3 -0.04 0.09 0.03 -0.04 2.99 3.03 1qk1H1 PRO 192 HA -0.17 -0.01 0.45 -0.51 4.44 4.20 1qk1H1 PRO 192 HB2 -0.14 -0.03 -0.11 -0.04 2.28 1.96 1qk1H1 PRO 192 HB3 -0.09 -0.07 0.00 -0.04 2.02 1.83 1qk1H1 PRO 192 HG2 -0.08 0.18 -0.08 -0.04 2.03 2.01 1qk1H1 PRO 192 HG3 -0.15 0.04 0.01 -0.04 2.03 1.89 1qk1H1 PRO 192 HD2 -0.68 0.07 0.15 -0.04 3.68 3.19 1qk1H1 PRO 192 HD3 -1.49 0.16 0.18 -0.04 3.65 2.45 1qk1H1 VAL 193 H -0.09 -0.02 0.19 -0.55 8.24 7.77 1qk1H1 VAL 193 HA -0.10 0.26 0.87 -0.75 4.13 4.41 1qk1H1 VAL 193 HB -0.06 -0.02 0.01 -0.04 2.12 2.02 1qk1H1 VAL 193 HG13 -0.10 0.06 -0.14 -0.04 0.97 0.75 1qk1H1 VAL 193 HG23 -0.05 -0.01 -0.02 -0.04 0.95 0.84 1qk1H1 SER 194 H -0.04 -0.04 0.11 -0.55 8.46 7.94 1qk1H1 SER 194 HA -0.02 0.17 0.43 -0.75 4.49 4.31 1qk1H1 SER 194 HB2 -0.01 0.11 0.13 -0.04 3.95 4.13 1qk1H1 SER 194 HB3 -0.01 -0.03 0.13 -0.04 3.93 3.98 1qk1H1 PRO 195 HA -0.01 0.06 0.46 -0.51 4.44 4.44 1qk1H1 PRO 195 HB2 -0.01 0.09 0.01 -0.04 2.28 2.33 1qk1H1 PRO 195 HB3 -0.02 0.09 0.11 -0.04 2.02 2.17 1qk1H1 PRO 195 HG2 -0.01 0.00 0.03 -0.04 2.03 2.01 1qk1H1 PRO 195 HG3 -0.02 0.09 0.07 -0.04 2.03 2.13 1qk1H1 PRO 195 HD2 -0.02 0.03 0.24 -0.04 3.68 3.89 1qk1H1 PRO 195 HD3 -0.02 0.26 0.22 -0.04 3.65 4.07 1qk1H1 LEU 196 H 0.00 0.09 -0.35 -0.55 8.37 7.56 1qk1H1 LEU 196 HA 0.02 0.17 0.37 -0.75 4.35 4.16 1qk1H1 LEU 196 HB2 0.02 -0.02 -0.07 -0.04 1.64 1.53 1qk1H1 LEU 196 HB3 0.03 0.00 -0.02 -0.04 1.64 1.60 1qk1H1 LEU 196 HG 0.01 -0.03 0.00 -0.04 1.64 1.58 1qk1H1 LEU 196 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.90 1qk1H1 LEU 196 HD23 0.01 0.01 -0.08 -0.04 0.89 0.80 1qk1H1 LEU 197 H 0.01 0.23 -0.43 -0.55 8.37 7.63 1qk1H1 LEU 197 HA 0.04 0.17 0.61 -0.75 4.35 4.41 1qk1H1 LEU 197 HB2 -0.00 0.01 0.03 -0.04 1.64 1.63 1qk1H1 LEU 197 HB3 0.00 0.06 -0.17 -0.04 1.64 1.49 1qk1H1 LEU 197 HG 0.03 0.08 -0.05 -0.04 1.64 1.65 1qk1H1 LEU 197 HD13 0.03 -0.00 -0.18 -0.04 0.93 0.74 1qk1H1 LEU 197 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1qk1H1 THR 198 H -0.00 0.46 -0.06 -0.55 8.28 8.13 1qk1H1 THR 198 HA 0.01 -0.00 0.33 -0.75 4.39 3.98 1qk1H1 THR 198 HB -0.01 0.00 -0.03 -0.04 4.32 4.24 1qk1H1 THR 198 HG23 -0.05 0.04 -0.21 -0.04 1.22 0.96 1qk1H1 ALA 199 H 0.02 0.43 -0.30 -0.55 8.40 8.00 1qk1H1 ALA 199 HA 0.03 0.07 0.37 -0.75 4.34 4.05 1qk1H1 ALA 199 HB3 0.02 0.02 0.01 -0.04 1.41 1.41 1qk1H1 ALA 200 H 0.05 0.16 -0.79 -0.55 8.40 7.28 1qk1H1 ALA 200 HA 0.12 0.11 0.60 -0.75 4.34 4.42 1qk1H1 ALA 200 HB3 0.10 0.01 0.07 -0.04 1.41 1.54 1qk1H1 GLY 201 H 0.07 0.37 -0.58 -0.55 8.43 7.75 1qk1H1 GLY 201 HA2 0.09 -0.02 0.29 -0.51 4.01 3.86 1qk1H1 GLY 201 HA3 0.13 0.16 0.40 -0.51 4.01 4.19 1qk1H1 MET 202 H 0.07 0.35 -0.24 -0.55 8.47 8.11 1qk1H1 MET 202 HA 0.10 0.32 0.50 -0.75 4.52 4.69 1qk1H1 MET 202 HB2 0.06 -0.04 -0.08 -0.04 2.15 2.05 1qk1H1 MET 202 HB3 0.09 0.05 0.06 -0.04 2.03 2.19 1qk1H1 MET 202 HG2 0.06 0.00 -0.38 -0.04 2.63 2.27 1qk1H1 MET 202 HG3 0.07 0.07 -0.26 -0.04 2.56 2.40 1qk1H1 MET 202 HE3 0.06 -0.02 -0.02 -0.04 2.10 2.09 1qk1H1 ALA 203 H 0.09 0.06 -0.41 -0.55 8.40 7.59 1qk1H1 ALA 203 HA 0.27 0.28 0.88 -0.75 4.34 5.01 1qk1H1 ALA 203 HB3 -0.05 -0.02 -0.02 -0.04 1.41 1.29 1qk1H1 ARG 204 H 0.14 0.29 -0.17 -0.55 8.46 8.17 1qk1H1 ARG 204 HA 0.12 -0.03 0.42 -0.75 4.34 4.10 1qk1H1 ARG 204 HB2 0.10 0.18 0.07 -0.04 1.90 2.21 1qk1H1 ARG 204 HB3 0.09 -0.07 -0.01 -0.04 1.80 1.77 1qk1H1 ARG 204 HG2 0.08 -0.07 0.05 -0.04 1.67 1.69 1qk1H1 ARG 204 HG3 0.09 -0.13 0.03 -0.04 1.67 1.63 1qk1H1 ARG 204 HD2 0.10 -0.08 0.07 -0.04 3.22 3.27 1qk1H1 ARG 204 HD3 0.10 0.55 0.22 -0.04 3.22 4.06 1qk1H1 ASP 205 H 0.11 0.09 0.17 -0.55 8.40 8.22 1qk1H1 ASP 205 HA 0.08 -0.01 0.34 -0.75 4.63 4.29 1qk1H1 ASP 205 HB2 0.05 0.27 -0.06 -0.04 2.71 2.92 1qk1H1 ASP 205 HB3 0.03 -0.09 0.15 -0.04 2.70 2.75 1qk1H1 TRP 206 H 0.32 0.23 -0.43 -0.55 7.97 7.54 1qk1H1 TRP 206 HA 0.03 0.06 0.31 -0.75 4.62 4.26 1qk1H1 TRP 206 HB2 0.03 0.27 0.06 -0.04 3.23 3.54 1qk1H1 TRP 206 HB3 0.02 -0.07 0.04 -0.04 3.23 3.18 1qk1H1 TRP 206 HD1 -0.00 -0.01 -0.19 -0.04 7.22 6.98 1qk1H1 TRP 206 HE1 -0.03 -0.05 -0.03 -0.04 10.20 10.06 1qk1H1 TRP 206 HE3 0.04 0.09 -0.01 -0.04 7.59 7.67 1qk1H1 TRP 206 HZ2 0.16 -0.03 -0.35 -0.04 7.44 7.18 1qk1H1 TRP 206 HZ3 0.03 0.18 0.07 -0.04 7.13 7.37 1qk1H1 TRP 206 HH2 0.20 -0.05 -0.14 -0.04 7.19 7.16 1qk1H1 PRO 207 HA -1.52 0.12 0.28 -0.51 4.44 2.81 1qk1H1 PRO 207 HB2 -0.45 -0.07 0.09 -0.04 2.28 1.81 1qk1H1 PRO 207 HB3 -0.37 0.03 0.03 -0.04 2.02 1.67 1qk1H1 PRO 207 HG2 -0.14 -0.06 -0.12 -0.04 2.03 1.67 1qk1H1 PRO 207 HG3 -0.05 0.06 -0.05 -0.04 2.03 1.95 1qk1H1 PRO 207 HD2 -0.01 0.08 0.32 -0.04 3.68 4.03 1qk1H1 PRO 207 HD3 0.11 0.10 0.09 -0.04 3.65 3.91 1qk1H1 ASP 208 H -0.13 0.54 0.12 -0.55 8.40 8.38 1qk1H1 ASP 208 HA -0.10 -0.13 0.42 -0.75 4.63 4.06 1qk1H1 ASP 208 HB2 -0.04 0.06 0.17 -0.04 2.71 2.86 1qk1H1 ASP 208 HB3 -0.05 0.07 0.13 -0.04 2.70 2.81 1qk1H1 ALA 209 H -0.08 0.02 0.22 -0.55 8.40 8.01 1qk1H1 ALA 209 HA -0.04 -0.06 0.33 -0.75 4.34 3.82 1qk1H1 ALA 209 HB3 -0.05 0.05 -0.09 -0.04 1.41 1.27 1qk1H1 ARG 210 H -0.24 0.43 -0.15 -0.55 8.46 7.95 1qk1H1 ARG 210 HA -0.03 0.35 0.88 -0.75 4.34 4.79 1qk1H1 ARG 210 HB2 -0.38 -0.18 0.00 -0.04 1.90 1.30 1qk1H1 ARG 210 HB3 -0.04 0.09 0.06 -0.04 1.80 1.87 1qk1H1 ARG 210 HG2 -0.75 0.04 -0.25 -0.04 1.67 0.66 1qk1H1 ARG 210 HG3 -1.85 -0.11 -0.06 -0.04 1.67 -0.39 1qk1H1 ARG 210 HD2 -0.28 0.27 0.06 -0.04 3.22 3.23 1qk1H1 ARG 210 HD3 -0.18 -0.03 -0.11 -0.04 3.22 2.85 1qk1H1 GLY 211 H 0.21 0.48 0.37 -0.55 8.43 8.95 1qk1H1 GLY 211 HA2 -0.12 0.01 0.82 -0.51 4.01 4.21 1qk1H1 GLY 211 HA3 0.04 -0.00 0.34 -0.51 4.01 3.88 1qk1H1 ILE 212 H -0.22 0.63 0.42 -0.55 8.25 8.53 1qk1H1 ILE 212 HA 0.44 0.26 1.14 -0.75 4.18 5.26 1qk1H1 ILE 212 HB 0.03 -0.09 0.10 -0.04 1.89 1.89 1qk1H1 ILE 212 HG12 0.10 0.10 -0.01 -0.04 1.49 1.64 1qk1H1 ILE 212 HG13 -0.20 -0.15 -0.38 -0.04 1.21 0.44 1qk1H1 ILE 212 HG23 0.35 0.01 -0.15 -0.04 0.93 1.10 1qk1H1 ILE 212 HD13 -0.30 -0.00 -0.08 -0.04 0.88 0.46 1qk1H1 TRP 213 H 0.52 0.67 0.43 -0.55 7.97 9.04 1qk1H1 TRP 213 HA 0.17 0.34 1.17 -0.75 4.62 5.55 1qk1H1 TRP 213 HB2 0.41 -0.07 -0.11 -0.04 3.23 3.42 1qk1H1 TRP 213 HB3 0.16 -0.02 0.09 -0.04 3.23 3.41 1qk1H1 TRP 213 HD1 0.13 -0.09 -0.42 -0.04 7.22 6.79 1qk1H1 TRP 213 HE1 0.03 0.03 -0.36 -0.04 10.20 9.86 1qk1H1 TRP 213 HE3 -0.02 -0.11 -0.38 -0.04 7.59 7.04 1qk1H1 TRP 213 HZ2 0.09 0.12 -0.12 -0.04 7.44 7.48 1qk1H1 TRP 213 HZ3 0.17 -0.06 -0.25 -0.04 7.13 6.95 1qk1H1 TRP 213 HH2 0.29 0.07 -0.09 -0.04 7.19 7.41 1qk1H1 HIS 214 H -1.01 0.47 0.35 -0.55 8.41 7.68 1qk1H1 HIS 214 HA -0.51 0.30 0.86 -0.75 4.63 4.52 1qk1H1 HIS 214 HB2 -0.28 -0.01 0.16 -0.04 3.26 3.10 1qk1H1 HIS 214 HB3 -0.32 -0.01 -0.05 -0.04 3.20 2.78 1qk1H1 HIS 214 HD2 0.18 -0.03 -0.14 -0.04 6.97 6.94 1qk1H1 HIS 214 HE1 0.08 -0.02 -0.07 -0.04 7.75 7.69 1qk1H1 ASN 215 H -0.23 0.28 0.28 -0.55 8.53 8.32 1qk1H1 ASN 215 HA -0.41 0.21 0.43 -0.75 4.76 4.23 1qk1H1 ASN 215 HB2 0.07 0.15 0.01 -0.04 2.88 3.08 1qk1H1 ASN 215 HB3 0.20 0.06 0.03 -0.04 2.79 3.04 1qk1H1 ASN 215 HD21 0.12 -0.10 -0.01 -0.04 7.03 7.00 1qk1H1 ASN 215 HD22 0.11 0.39 0.15 -0.04 7.74 8.35 1qk1H1 ASN 216 H -0.00 0.62 0.27 -0.55 8.53 8.88 1qk1H1 ASN 216 HA 0.09 0.09 0.43 -0.75 4.76 4.61 1qk1H1 ASN 216 HB2 0.03 -0.02 0.12 -0.04 2.88 2.97 1qk1H1 ASN 216 HB3 0.04 -0.02 0.03 -0.04 2.79 2.80 1qk1H1 ASN 216 HD21 0.02 -0.02 -0.15 -0.04 7.03 6.84 1qk1H1 ASN 216 HD22 0.03 -0.00 -0.01 -0.04 7.74 7.72 1qk1H1 GLU 217 H 0.05 0.13 -0.11 -0.55 8.60 8.13 1qk1H1 GLU 217 HA 0.04 0.17 0.54 -0.75 4.29 4.28 1qk1H1 GLU 217 HB2 0.04 0.03 0.15 -0.04 2.09 2.26 1qk1H1 GLU 217 HB3 0.04 -0.02 0.08 -0.04 1.99 2.05 1qk1H1 GLU 217 HG2 0.05 0.04 0.07 -0.04 2.34 2.46 1qk1H1 GLU 217 HG3 0.06 -0.04 -0.16 -0.04 2.34 2.16 1qk1H1 LYS 218 H 0.08 0.35 -0.74 -0.55 8.42 7.56 1qk1H1 LYS 218 HA 0.08 0.05 0.25 -0.75 4.32 3.95 1qk1H1 LYS 218 HB2 0.05 0.14 -0.05 -0.04 1.87 1.97 1qk1H1 LYS 218 HB3 0.21 -0.01 0.14 -0.04 1.79 2.10 1qk1H1 LYS 218 HG2 -0.18 0.02 -0.04 -0.04 1.46 1.22 1qk1H1 LYS 218 HG3 0.00 0.12 -0.23 -0.04 1.46 1.31 1qk1H1 LYS 218 HD2 -0.09 -0.01 -0.06 -0.04 1.69 1.49 1qk1H1 LYS 218 HD3 -0.25 -0.01 -0.03 -0.04 1.68 1.35 1qk1H1 LYS 218 HE2 -0.13 -0.02 -0.05 -0.04 2.99 2.76 1qk1H1 LYS 218 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.94 1qk1H1 SER 219 H 0.12 -0.06 -0.06 -0.55 8.46 7.91 1qk1H1 SER 219 HA 0.13 0.35 1.01 -0.75 4.49 5.22 1qk1H1 SER 219 HB2 0.10 0.03 0.22 -0.04 3.95 4.25 1qk1H1 SER 219 HB3 0.08 0.07 -0.04 -0.04 3.93 3.99 1qk1H1 PHE 220 H 0.17 0.02 0.12 -0.55 8.34 8.09 1qk1H1 PHE 220 HA 0.07 0.34 1.00 -0.75 4.62 5.28 1qk1H1 PHE 220 HB2 0.12 -0.03 -0.07 -0.04 3.15 3.13 1qk1H1 PHE 220 HB3 0.23 -0.10 0.16 -0.04 3.06 3.31 1qk1H1 PHE 220 HD2 0.34 0.05 0.01 -0.04 7.28 7.64 1qk1H1 PHE 220 HE2 -0.00 -0.01 -0.10 -0.04 7.38 7.22 1qk1H1 PHE 220 HZ -0.11 -0.05 -0.16 -0.04 7.32 6.95 1qk1H1 LEU 221 H -0.22 0.83 0.38 -0.55 8.37 8.81 1qk1H1 LEU 221 HA -0.12 0.24 1.16 -0.75 4.35 4.88 1qk1H1 LEU 221 HB2 -0.40 -0.02 -0.06 -0.04 1.64 1.11 1qk1H1 LEU 221 HB3 -0.42 -0.05 0.04 -0.04 1.64 1.17 1qk1H1 LEU 221 HG -1.35 -0.02 -0.07 -0.04 1.64 0.16 1qk1H1 LEU 221 HD13 -0.35 0.01 -0.06 -0.04 0.93 0.49 1qk1H1 LEU 221 HD23 0.01 0.04 -0.00 -0.04 0.89 0.90 1qk1H1 ILE 222 H 0.24 0.80 0.43 -0.55 8.25 9.17 1qk1H1 ILE 222 HA -0.10 0.35 1.21 -0.75 4.18 4.89 1qk1H1 ILE 222 HB 0.25 -0.03 0.08 -0.04 1.89 2.14 1qk1H1 ILE 222 HG12 -0.29 0.02 0.02 -0.04 1.49 1.19 1qk1H1 ILE 222 HG13 -0.26 -0.05 -0.48 -0.04 1.21 0.38 1qk1H1 ILE 222 HG23 0.00 -0.02 -0.21 -0.04 0.93 0.65 1qk1H1 ILE 222 HD13 -0.40 -0.01 -0.13 -0.04 0.88 0.30 1qk1H1 TRP 223 H 0.14 0.57 0.38 -0.55 7.97 8.52 1qk1H1 TRP 223 HA 0.24 0.22 1.10 -0.75 4.62 5.43 1qk1H1 TRP 223 HB2 -0.05 -0.07 0.23 -0.04 3.23 3.30 1qk1H1 TRP 223 HB3 -0.22 -0.02 0.01 -0.04 3.23 2.96 1qk1H1 TRP 223 HD1 0.25 0.04 -0.15 -0.04 7.22 7.31 1qk1H1 TRP 223 HE1 0.22 0.31 0.02 -0.04 10.20 10.72 1qk1H1 TRP 223 HE3 -0.15 -0.12 -0.03 -0.04 7.59 7.24 1qk1H1 TRP 223 HZ2 0.24 0.14 -0.31 -0.04 7.44 7.47 1qk1H1 TRP 223 HZ3 0.02 -0.04 -0.06 -0.04 7.13 7.00 1qk1H1 TRP 223 HH2 0.15 0.03 -0.11 -0.04 7.19 7.23 1qk1H1 VAL 224 H 0.37 0.70 0.37 -0.55 8.24 9.13 1qk1H1 VAL 224 HA 0.12 0.31 1.16 -0.75 4.13 4.96 1qk1H1 VAL 224 HB 0.27 -0.12 0.17 -0.04 2.12 2.40 1qk1H1 VAL 224 HG13 0.02 0.03 -0.05 -0.04 0.97 0.94 1qk1H1 VAL 224 HG23 0.17 -0.00 -0.18 -0.04 0.95 0.90 1qk1H1 ASN 225 H 0.07 0.79 0.39 -0.55 8.53 9.23 1qk1H1 ASN 225 HA 0.07 0.05 0.35 -0.75 4.76 4.47 1qk1H1 ASN 225 HB2 -0.01 0.16 -0.06 -0.04 2.88 2.92 1qk1H1 ASN 225 HB3 -0.00 0.02 0.19 -0.04 2.79 2.95 1qk1H1 ASN 225 HD21 -0.07 -0.05 0.10 -0.04 7.03 6.96 1qk1H1 ASN 225 HD22 -0.03 0.62 0.08 -0.04 7.74 8.37 1qk1H1 GLU 226 H -0.01 0.05 -0.30 -0.55 8.60 7.79 1qk1H1 GLU 226 HA 0.09 0.21 0.63 -0.75 4.29 4.47 1qk1H1 GLU 226 HB2 -0.88 0.04 -0.07 -0.04 2.09 1.14 1qk1H1 GLU 226 HB3 -0.14 -0.22 0.12 -0.04 1.99 1.71 1qk1H1 GLU 226 HG2 -0.07 0.07 -0.07 -0.04 2.34 2.24 1qk1H1 GLU 226 HG3 -1.04 0.03 -0.06 -0.04 2.34 1.22 1qk1H1 GLU 227 H 0.03 0.10 0.04 -0.55 8.60 8.22 1qk1H1 GLU 227 HA 0.06 0.39 1.03 -0.75 4.29 5.02 1qk1H1 GLU 227 HB2 0.05 -0.04 0.15 -0.04 2.09 2.21 1qk1H1 GLU 227 HB3 0.05 0.02 -0.02 -0.04 1.99 2.00 1qk1H1 GLU 227 HG2 0.09 -0.00 0.01 -0.04 2.34 2.39 1qk1H1 GLU 227 HG3 0.06 -0.01 -0.09 -0.04 2.34 2.26 1qk1H1 ASP 228 H 0.05 0.33 -0.29 -0.55 8.40 7.94 1qk1H1 ASP 228 HA -0.03 0.05 0.46 -0.75 4.63 4.35 1qk1H1 ASP 228 HB2 0.02 -0.01 -0.27 -0.04 2.71 2.41 1qk1H1 ASP 228 HB3 -0.02 0.01 0.05 -0.04 2.70 2.69 1qk1H1 HIS 229 H -0.09 0.12 0.17 -0.55 8.41 8.06 1qk1H1 HIS 229 HA -0.01 0.08 0.52 -0.75 4.63 4.47 1qk1H1 HIS 229 HB2 -0.01 0.21 0.44 -0.04 3.26 3.86 1qk1H1 HIS 229 HB3 -0.03 0.02 0.13 -0.04 3.20 3.28 1qk1H1 HIS 229 HD2 -0.02 0.03 -0.00 -0.04 6.97 6.93 1qk1H1 HIS 229 HE1 0.02 0.24 -0.03 -0.04 7.75 7.94 1qk1H1 THR 230 H 0.05 0.27 0.11 -0.55 8.28 8.16 1qk1H1 THR 230 HA 0.07 0.49 1.02 -0.75 4.39 5.21 1qk1H1 THR 230 HB -0.03 0.04 -0.06 -0.04 4.32 4.22 1qk1H1 THR 230 HG23 0.01 -0.01 -0.24 -0.04 1.22 0.93 1qk1H1 ARG 231 H 0.07 0.49 0.33 -0.55 8.46 8.80 1qk1H1 ARG 231 HA -0.04 0.25 1.03 -0.75 4.34 4.83 1qk1H1 ARG 231 HB2 0.07 -0.07 0.21 -0.04 1.90 2.07 1qk1H1 ARG 231 HB3 -0.08 0.10 0.07 -0.04 1.80 1.85 1qk1H1 ARG 231 HG2 0.09 -0.11 -0.26 -0.04 1.67 1.36 1qk1H1 ARG 231 HG3 0.16 -0.02 -0.04 -0.04 1.67 1.72 1qk1H1 ARG 231 HD2 -0.00 0.16 0.12 -0.04 3.22 3.45 1qk1H1 ARG 231 HD3 0.03 -0.10 -0.17 -0.04 3.22 2.94 1qk1H1 VAL 232 H -0.09 0.64 0.25 -0.55 8.24 8.49 1qk1H1 VAL 232 HA -0.24 0.24 1.10 -0.75 4.13 4.48 1qk1H1 VAL 232 HB -0.13 -0.04 0.02 -0.04 2.12 1.93 1qk1H1 VAL 232 HG13 -0.29 0.00 -0.15 -0.04 0.97 0.49 1qk1H1 VAL 232 HG23 -0.18 -0.02 -0.20 -0.04 0.95 0.51 1qk1H1 ILE 233 H -0.32 0.77 0.42 -0.55 8.25 8.58 1qk1H1 ILE 233 HA 0.04 0.32 1.27 -0.75 4.18 5.05 1qk1H1 ILE 233 HB -0.29 -0.04 0.08 -0.04 1.89 1.59 1qk1H1 ILE 233 HG12 -0.21 0.02 -0.16 -0.04 1.49 1.10 1qk1H1 ILE 233 HG13 -0.30 -0.17 -0.75 -0.04 1.21 -0.05 1qk1H1 ILE 233 HG23 -0.11 0.00 -0.22 -0.04 0.93 0.56 1qk1H1 ILE 233 HD13 -0.73 -0.00 -0.14 -0.04 0.88 -0.03 1qk1H1 SER 234 H 0.16 0.67 0.42 -0.55 8.46 9.16 1qk1H1 SER 234 HA 0.31 0.29 1.13 -0.75 4.49 5.47 1qk1H1 SER 234 HB2 0.56 -0.09 0.07 -0.04 3.95 4.46 1qk1H1 SER 234 HB3 0.26 -0.09 0.24 -0.04 3.93 4.29 1qk1H1 MET 235 H 0.12 0.58 0.31 -0.55 8.47 8.93 1qk1H1 MET 235 HA 0.04 0.26 1.05 -0.75 4.52 5.12 1qk1H1 MET 235 HB2 0.03 0.01 0.06 -0.04 2.15 2.21 1qk1H1 MET 235 HB3 0.02 -0.03 -0.23 -0.04 2.03 1.75 1qk1H1 MET 235 HG2 0.09 -0.05 -0.05 -0.04 2.63 2.58 1qk1H1 MET 235 HG3 0.12 0.04 -0.21 -0.04 2.56 2.48 1qk1H1 MET 235 HE3 0.07 0.01 -0.11 -0.04 2.10 2.03 1qk1H1 GLU 236 H 0.03 0.52 0.36 -0.55 8.60 8.96 1qk1H1 GLU 236 HA 0.05 0.12 0.70 -0.75 4.29 4.41 1qk1H1 GLU 236 HB2 0.02 -0.09 -0.16 -0.04 2.09 1.83 1qk1H1 GLU 236 HB3 0.02 0.12 -0.12 -0.04 1.99 1.96 1qk1H1 GLU 236 HG2 0.03 0.00 0.14 -0.04 2.34 2.47 1qk1H1 GLU 236 HG3 0.04 0.18 -0.00 -0.04 2.34 2.52 1qk1H1 LYS 237 H 0.04 0.13 0.23 -0.55 8.42 8.26 1qk1H1 LYS 237 HA 0.04 0.14 0.81 -0.75 4.32 4.55 1qk1H1 LYS 237 HB2 0.03 -0.06 0.19 -0.04 1.87 2.00 1qk1H1 LYS 237 HB3 0.04 0.05 0.15 -0.04 1.79 1.99 1qk1H1 LYS 237 HG2 0.04 0.05 0.10 -0.04 1.46 1.61 1qk1H1 LYS 237 HG3 0.04 -0.00 0.07 -0.04 1.46 1.53 1qk1H1 LYS 237 HD2 0.03 -0.03 0.06 -0.04 1.69 1.70 1qk1H1 LYS 237 HD3 0.03 -0.01 0.06 -0.04 1.68 1.72 1qk1H1 LYS 237 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 1qk1H1 LYS 237 HE3 0.03 0.01 0.02 -0.04 2.99 3.02 1qk1H1 GLY 238 H 0.06 0.88 0.27 -0.55 8.43 9.09 1qk1H1 GLY 238 HA2 0.08 0.11 0.32 -0.51 4.01 4.01 1qk1H1 GLY 238 HA3 0.06 0.09 0.83 -0.51 4.01 4.48 1qk1H1 GLY 239 H 0.08 0.13 0.08 -0.55 8.43 8.17 1qk1H1 GLY 239 HA2 0.20 0.29 0.80 -0.51 4.01 4.79 1qk1H1 GLY 239 HA3 0.26 0.02 0.25 -0.51 4.01 4.03 1qk1H1 ASN 240 H -0.17 0.26 -0.13 -0.55 8.53 7.94 1qk1H1 ASN 240 HA -0.71 0.19 0.84 -0.75 4.76 4.33 1qk1H1 ASN 240 HB2 -0.60 0.04 0.13 -0.04 2.88 2.41 1qk1H1 ASN 240 HB3 -0.23 0.05 0.19 -0.04 2.79 2.77 1qk1H1 ASN 240 HD21 -0.08 0.03 0.02 -0.04 7.03 6.96 1qk1H1 ASN 240 HD22 -0.13 0.07 0.05 -0.04 7.74 7.68 1qk1H1 MET 241 H -0.30 0.46 -0.17 -0.55 8.47 7.92 1qk1H1 MET 241 HA -0.02 0.05 0.26 -0.75 4.52 4.05 1qk1H1 MET 241 HB2 -0.00 0.03 0.02 -0.04 2.15 2.16 1qk1H1 MET 241 HB3 -0.37 0.01 0.08 -0.04 2.03 1.71 1qk1H1 MET 241 HG2 0.02 0.03 -0.07 -0.04 2.63 2.57 1qk1H1 MET 241 HG3 -0.08 -0.03 -0.22 -0.04 2.56 2.19 1qk1H1 MET 241 HE3 0.14 0.04 -0.04 -0.04 2.10 2.20 1qk1H1 LYS 242 H -0.19 0.53 -0.08 -0.55 8.42 8.13 1qk1H1 LYS 242 HA 0.03 0.05 0.33 -0.75 4.32 3.98 1qk1H1 LYS 242 HB2 -0.06 0.07 0.12 -0.04 1.87 1.96 1qk1H1 LYS 242 HB3 -0.05 -0.06 -0.01 -0.04 1.79 1.62 1qk1H1 LYS 242 HG2 0.03 -0.08 -0.18 -0.04 1.46 1.19 1qk1H1 LYS 242 HG3 0.04 0.02 0.00 -0.04 1.46 1.48 1qk1H1 LYS 242 HD2 0.01 0.11 -0.05 -0.04 1.69 1.72 1qk1H1 LYS 242 HD3 0.02 -0.08 -0.08 -0.04 1.68 1.50 1qk1H1 LYS 242 HE2 0.03 0.31 -0.01 -0.04 2.99 3.27 1qk1H1 LYS 242 HE3 0.02 -0.07 0.01 -0.04 2.99 2.92 1qk1H1 ARG 243 H -0.09 0.20 -0.19 -0.55 8.46 7.83 1qk1H1 ARG 243 HA 0.00 0.04 0.47 -0.75 4.34 4.10 1qk1H1 ARG 243 HB2 -0.05 -0.03 0.09 -0.04 1.90 1.88 1qk1H1 ARG 243 HB3 -0.06 0.12 0.09 -0.04 1.80 1.91 1qk1H1 ARG 243 HG2 -0.00 0.03 -0.14 -0.04 1.67 1.51 1qk1H1 ARG 243 HG3 -0.01 -0.04 0.06 -0.04 1.67 1.64 1qk1H1 ARG 243 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 1qk1H1 ARG 243 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.17 1qk1H1 VAL 244 H -0.00 0.45 -0.20 -0.55 8.24 7.94 1qk1H1 VAL 244 HA 0.06 0.06 0.33 -0.75 4.13 3.83 1qk1H1 VAL 244 HB 0.03 0.08 0.06 -0.04 2.12 2.25 1qk1H1 VAL 244 HG13 0.07 -0.02 -0.31 -0.04 0.97 0.66 1qk1H1 VAL 244 HG23 0.02 0.04 -0.20 -0.04 0.95 0.77 1qk1H1 PHE 245 H 0.17 0.60 -0.17 -0.55 8.34 8.39 1qk1H1 PHE 245 HA 0.04 0.04 0.47 -0.75 4.62 4.41 1qk1H1 PHE 245 HB2 -0.05 0.05 0.06 -0.04 3.15 3.18 1qk1H1 PHE 245 HB3 -0.01 0.11 0.08 -0.04 3.06 3.20 1qk1H1 PHE 245 HD2 -0.10 0.06 -0.02 -0.04 7.28 7.18 1qk1H1 PHE 245 HE2 0.04 0.00 -0.13 -0.04 7.38 7.24 1qk1H1 PHE 245 HZ 0.09 -0.06 -0.21 -0.04 7.32 7.10 1qk1H1 GLU 246 H 0.07 0.48 -0.17 -0.55 8.60 8.43 1qk1H1 GLU 246 HA -0.14 -0.05 0.48 -0.75 4.29 3.83 1qk1H1 GLU 246 HB2 -0.01 0.10 0.14 -0.04 2.09 2.28 1qk1H1 GLU 246 HB3 -0.04 -0.06 0.04 -0.04 1.99 1.89 1qk1H1 GLU 246 HG2 0.01 -0.12 -0.03 -0.04 2.34 2.15 1qk1H1 GLU 246 HG3 0.04 0.44 0.10 -0.04 2.34 2.88 1qk1H1 ARG 247 H 0.01 0.58 -0.14 -0.55 8.46 8.36 1qk1H1 ARG 247 HA -0.12 -0.01 0.42 -0.75 4.34 3.87 1qk1H1 ARG 247 HB2 -0.03 0.03 0.11 -0.04 1.90 1.97 1qk1H1 ARG 247 HB3 0.03 0.17 0.14 -0.04 1.80 2.09 1qk1H1 ARG 247 HG2 -0.28 0.01 -0.13 -0.04 1.67 1.22 1qk1H1 ARG 247 HG3 -0.22 -0.09 0.04 -0.04 1.67 1.36 1qk1H1 ARG 247 HD2 -0.03 -0.04 -0.09 -0.04 3.22 3.02 1qk1H1 ARG 247 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.09 1qk1H1 PHE 248 H 0.17 0.43 -0.23 -0.55 8.34 8.16 1qk1H1 PHE 248 HA 0.17 0.04 0.36 -0.75 4.62 4.44 1qk1H1 PHE 248 HB2 0.13 0.12 0.15 -0.04 3.15 3.51 1qk1H1 PHE 248 HB3 -0.05 0.10 0.21 -0.04 3.06 3.27 1qk1H1 PHE 248 HD2 0.01 0.01 -0.09 -0.04 7.28 7.16 1qk1H1 PHE 248 HE2 0.10 0.03 -0.16 -0.04 7.38 7.32 1qk1H1 PHE 248 HZ 0.05 0.06 -0.20 -0.04 7.32 7.19 1qk1H1 CYS 249 H -0.13 0.61 -0.09 -0.55 8.50 8.34 1qk1H1 CYS 249 HA -0.23 -0.00 0.46 -0.75 4.58 4.05 1qk1H1 CYS 249 HB2 -0.26 0.05 0.19 -0.04 2.97 2.91 1qk1H1 CYS 249 HB3 -0.18 0.08 0.14 -0.04 2.97 2.97 1qk1H1 ARG 250 H -0.15 0.58 -0.17 -0.55 8.46 8.17 1qk1H1 ARG 250 HA -0.11 0.00 0.49 -0.75 4.34 3.97 1qk1H1 ARG 250 HB2 -0.11 0.12 0.16 -0.04 1.90 2.03 1qk1H1 ARG 250 HB3 -0.16 0.05 0.13 -0.04 1.80 1.78 1qk1H1 ARG 250 HG2 -0.10 -0.02 -0.06 -0.04 1.67 1.45 1qk1H1 ARG 250 HG3 -0.08 -0.04 0.06 -0.04 1.67 1.58 1qk1H1 ARG 250 HD2 -0.05 -0.02 -0.01 -0.04 3.22 3.10 1qk1H1 ARG 250 HD3 -0.07 0.01 -0.01 -0.04 3.22 3.11 1qk1H1 GLY 251 H -0.30 0.74 -0.04 -0.55 8.43 8.29 1qk1H1 GLY 251 HA2 -0.20 -0.00 0.41 -0.51 4.01 3.71 1qk1H1 GLY 251 HA3 -0.52 0.11 0.29 -0.51 4.01 3.39 1qk1H1 LEU 252 H -0.17 0.55 -0.18 -0.55 8.37 8.02 1qk1H1 LEU 252 HA -0.03 0.03 0.41 -0.75 4.35 4.01 1qk1H1 LEU 252 HB2 -0.27 0.10 0.14 -0.04 1.64 1.57 1qk1H1 LEU 252 HB3 -0.14 -0.07 -0.05 -0.04 1.64 1.34 1qk1H1 LEU 252 HG -0.44 0.07 -0.01 -0.04 1.64 1.22 1qk1H1 LEU 252 HD13 -0.75 -0.01 -0.09 -0.04 0.93 0.04 1qk1H1 LEU 252 HD23 -0.25 -0.02 -0.08 -0.04 0.89 0.51 1qk1H1 LYS 253 H -0.09 0.53 -0.15 -0.55 8.42 8.16 1qk1H1 LYS 253 HA -0.03 -0.00 0.44 -0.75 4.32 3.98 1qk1H1 LYS 253 HB2 -0.07 0.13 0.18 -0.04 1.87 2.07 1qk1H1 LYS 253 HB3 -0.05 -0.05 0.04 -0.04 1.79 1.69 1qk1H1 LYS 253 HG2 -0.04 -0.08 0.04 -0.04 1.46 1.35 1qk1H1 LYS 253 HG3 -0.07 0.15 0.14 -0.04 1.46 1.63 1qk1H1 LYS 253 HD2 -0.07 0.03 0.01 -0.04 1.69 1.62 1qk1H1 LYS 253 HD3 -0.05 -0.04 0.01 -0.04 1.68 1.56 1qk1H1 LYS 253 HE2 -0.03 -0.10 -0.01 -0.04 2.99 2.81 1qk1H1 LYS 253 HE3 -0.06 0.09 0.08 -0.04 2.99 3.06 1qk1H1 GLU 254 H -0.06 0.47 -0.24 -0.55 8.60 8.22 1qk1H1 GLU 254 HA -0.05 0.02 0.43 -0.75 4.29 3.94 1qk1H1 GLU 254 HB2 -0.07 0.17 0.15 -0.04 2.09 2.30 1qk1H1 GLU 254 HB3 -0.05 0.08 0.08 -0.04 1.99 2.06 1qk1H1 GLU 254 HG2 -0.04 -0.05 0.01 -0.04 2.34 2.22 1qk1H1 GLU 254 HG3 -0.04 0.03 -0.06 -0.04 2.34 2.22 1qk1H1 VAL 255 H -0.03 0.57 -0.14 -0.55 8.24 8.10 1qk1H1 VAL 255 HA -0.08 0.06 0.36 -0.75 4.13 3.71 1qk1H1 VAL 255 HB 0.03 0.08 0.11 -0.04 2.12 2.31 1qk1H1 VAL 255 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.70 1qk1H1 VAL 255 HG23 -0.08 0.03 -0.04 -0.04 0.95 0.82 1qk1H1 GLU 256 H -0.02 0.56 -0.20 -0.55 8.60 8.40 1qk1H1 GLU 256 HA -0.44 -0.00 0.37 -0.75 4.29 3.46 1qk1H1 GLU 256 HB2 0.06 0.00 0.08 -0.04 2.09 2.19 1qk1H1 GLU 256 HB3 -0.05 0.10 0.13 -0.04 1.99 2.12 1qk1H1 GLU 256 HG2 -0.16 0.03 -0.20 -0.04 2.34 1.97 1qk1H1 GLU 256 HG3 -0.48 -0.06 0.04 -0.04 2.34 1.79 1qk1H1 ARG 257 H -0.08 0.48 -0.27 -0.55 8.46 8.03 1qk1H1 ARG 257 HA -0.08 -0.01 0.39 -0.75 4.34 3.89 1qk1H1 ARG 257 HB2 -0.06 0.21 0.22 -0.04 1.90 2.23 1qk1H1 ARG 257 HB3 -0.05 0.07 0.07 -0.04 1.80 1.85 1qk1H1 ARG 257 HG2 -0.05 -0.04 0.06 -0.04 1.67 1.60 1qk1H1 ARG 257 HG3 -0.05 -0.03 0.02 -0.04 1.67 1.57 1qk1H1 ARG 257 HD2 -0.04 -0.01 -0.08 -0.04 3.22 3.06 1qk1H1 ARG 257 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.08 1qk1H1 LEU 258 H -0.08 0.51 -0.18 -0.55 8.37 8.07 1qk1H1 LEU 258 HA -0.05 0.02 0.43 -0.75 4.35 4.00 1qk1H1 LEU 258 HB2 -0.09 0.08 0.12 -0.04 1.64 1.72 1qk1H1 LEU 258 HB3 -0.07 -0.04 0.03 -0.04 1.64 1.52 1qk1H1 LEU 258 HG -0.05 0.07 0.05 -0.04 1.64 1.66 1qk1H1 LEU 258 HD13 -0.06 0.04 -0.15 -0.04 0.93 0.71 1qk1H1 LEU 258 HD23 -0.04 -0.01 0.00 -0.04 0.89 0.80 1qk1H1 ILE 259 H -0.12 0.44 -0.20 -0.55 8.25 7.83 1qk1H1 ILE 259 HA -0.02 0.13 0.65 -0.75 4.18 4.19 1qk1H1 ILE 259 HB -0.03 -0.09 -0.03 -0.04 1.89 1.70 1qk1H1 ILE 259 HG12 -0.32 0.10 0.07 -0.04 1.49 1.30 1qk1H1 ILE 259 HG13 -0.17 0.21 -0.28 -0.04 1.21 0.92 1qk1H1 ILE 259 HG23 -0.14 0.05 -0.07 -0.04 0.93 0.73 1qk1H1 ILE 259 HD13 -0.45 -0.06 -0.29 -0.04 0.88 0.04 1qk1H1 GLN 260 H -0.09 0.48 -0.16 -0.55 8.47 8.15 1qk1H1 GLN 260 HA -0.02 0.22 0.54 -0.75 4.36 4.35 1qk1H1 GLN 260 HB2 -0.07 0.10 0.14 -0.04 2.15 2.29 1qk1H1 GLN 260 HB3 -0.06 -0.10 0.08 -0.04 2.02 1.91 1qk1H1 GLN 260 HG2 -0.11 0.18 0.15 -0.04 2.40 2.58 1qk1H1 GLN 260 HG3 -0.16 0.40 0.16 -0.04 2.39 2.75 1qk1H1 GLN 260 HE21 -0.07 -0.06 0.01 -0.04 6.97 6.80 1qk1H1 GLN 260 HE22 -0.07 0.01 0.05 -0.04 7.69 7.63 1qk1H1 GLU 261 H -0.03 0.30 -0.42 -0.55 8.60 7.90 1qk1H1 GLU 261 HA -0.02 0.02 0.44 -0.75 4.29 3.97 1qk1H1 GLU 261 HB2 -0.03 0.13 0.16 -0.04 2.09 2.31 1qk1H1 GLU 261 HB3 -0.01 0.06 -0.01 -0.04 1.99 1.99 1qk1H1 GLU 261 HG2 -0.02 -0.04 0.05 -0.04 2.34 2.30 1qk1H1 GLU 261 HG3 -0.02 -0.04 0.05 -0.04 2.34 2.29 1qk1H1 ARG 262 H 0.06 0.28 -0.44 -0.55 8.46 7.80 1qk1H1 ARG 262 HA 0.03 0.15 0.79 -0.75 4.34 4.56 1qk1H1 ARG 262 HB2 0.28 0.04 0.09 -0.04 1.90 2.27 1qk1H1 ARG 262 HB3 0.19 -0.06 0.17 -0.04 1.80 2.06 1qk1H1 ARG 262 HG2 0.04 0.11 -0.02 -0.04 1.67 1.76 1qk1H1 ARG 262 HG3 0.05 -0.02 0.01 -0.04 1.67 1.66 1qk1H1 ARG 262 HD2 0.02 0.09 -0.16 -0.04 3.22 3.13 1qk1H1 ARG 262 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.10 1qk1H1 GLY 263 H -0.01 0.36 -0.53 -0.55 8.43 7.70 1qk1H1 GLY 263 HA2 -0.12 0.02 0.28 -0.51 4.01 3.67 1qk1H1 GLY 263 HA3 -0.25 0.08 0.58 -0.51 4.01 3.91 1qk1H1 TRP 264 H 0.20 0.50 -0.01 -0.55 7.97 8.11 1qk1H1 TRP 264 HA -0.04 0.17 0.88 -0.75 4.62 4.88 1qk1H1 TRP 264 HB2 -0.09 -0.00 -0.06 -0.04 3.23 3.03 1qk1H1 TRP 264 HB3 -0.05 -0.04 0.03 -0.04 3.23 3.13 1qk1H1 TRP 264 HD1 -0.06 0.04 -0.16 -0.04 7.22 6.99 1qk1H1 TRP 264 HE1 -0.05 0.01 -0.03 -0.04 10.20 10.10 1qk1H1 TRP 264 HE3 -0.01 0.06 0.00 -0.04 7.59 7.60 1qk1H1 TRP 264 HZ2 -0.03 -0.02 -0.03 -0.04 7.44 7.31 1qk1H1 TRP 264 HZ3 -0.01 0.00 -0.09 -0.04 7.13 6.98 1qk1H1 TRP 264 HH2 -0.03 -0.05 -0.05 -0.04 7.19 7.02 1qk1H1 GLU 265 H 0.22 0.20 0.20 -0.55 8.60 8.68 1qk1H1 GLU 265 HA -0.07 0.20 0.83 -0.75 4.29 4.50 1qk1H1 GLU 265 HB2 0.10 -0.06 -0.01 -0.04 2.09 2.07 1qk1H1 GLU 265 HB3 0.07 0.02 0.12 -0.04 1.99 2.17 1qk1H1 GLU 265 HG2 -0.01 0.08 -0.13 -0.04 2.34 2.23 1qk1H1 GLU 265 HG3 -0.00 0.03 -0.32 -0.04 2.34 2.01 1qk1H1 PHE 266 H 0.10 0.15 0.16 -0.55 8.34 8.19 1qk1H1 PHE 266 HA 0.13 0.25 0.78 -0.75 4.62 5.03 1qk1H1 PHE 266 HB2 0.22 -0.04 0.06 -0.04 3.15 3.35 1qk1H1 PHE 266 HB3 0.25 0.06 0.02 -0.04 3.06 3.36 1qk1H1 PHE 266 HD2 0.04 0.04 -0.09 -0.04 7.28 7.23 1qk1H1 PHE 266 HE2 -0.08 0.02 -0.12 -0.04 7.38 7.15 1qk1H1 PHE 266 HZ -0.11 0.02 -0.15 -0.04 7.32 7.03 1qk1H1 MET 267 H 0.31 0.54 0.31 -0.55 8.47 9.07 1qk1H1 MET 267 HA 0.22 0.05 0.57 -0.75 4.52 4.60 1qk1H1 MET 267 HB2 0.14 0.06 0.21 -0.04 2.15 2.51 1qk1H1 MET 267 HB3 0.10 -0.02 0.01 -0.04 2.03 2.08 1qk1H1 MET 267 HG2 0.14 -0.07 -0.05 -0.04 2.63 2.61 1qk1H1 MET 267 HG3 0.18 0.06 -0.42 -0.04 2.56 2.34 1qk1H1 MET 267 HE3 0.12 -0.03 -0.08 -0.04 2.10 2.07 1qk1H1 TRP 268 H 0.27 0.29 0.26 -0.55 7.97 8.24 1qk1H1 TRP 268 HA -0.08 0.28 0.65 -0.75 4.62 4.71 1qk1H1 TRP 268 HB2 0.00 0.05 -0.35 -0.04 3.23 2.89 1qk1H1 TRP 268 HB3 0.02 0.01 -0.09 -0.04 3.23 3.12 1qk1H1 TRP 268 HD1 -1.65 0.02 -0.20 -0.04 7.22 5.35 1qk1H1 TRP 268 HE1 -0.28 -0.04 -0.06 -0.04 10.20 9.78 1qk1H1 TRP 268 HE3 -0.03 0.02 -0.37 -0.04 7.59 7.17 1qk1H1 TRP 268 HZ2 -0.04 0.03 -0.02 -0.04 7.44 7.37 1qk1H1 TRP 268 HZ3 -0.02 -0.00 -0.08 -0.04 7.13 6.99 1qk1H1 TRP 268 HH2 -0.02 0.02 -0.04 -0.04 7.19 7.12 1qk1H1 ASN 269 H -1.16 0.58 0.24 -0.55 8.53 7.64 1qk1H1 ASN 269 HA -0.52 0.15 0.48 -0.75 4.76 4.12 1qk1H1 ASN 269 HB2 -0.23 0.01 0.20 -0.04 2.88 2.81 1qk1H1 ASN 269 HB3 -0.19 0.11 -0.07 -0.04 2.79 2.60 1qk1H1 ASN 269 HD21 -0.22 0.04 -0.09 -0.04 7.03 6.73 1qk1H1 ASN 269 HD22 -0.16 0.03 -0.11 -0.04 7.74 7.46 1qk1H1 GLU 270 H -0.48 0.20 0.16 -0.55 8.60 7.94 1qk1H1 GLU 270 HA -0.72 0.16 0.55 -0.75 4.29 3.53 1qk1H1 GLU 270 HB2 -0.03 0.06 0.11 -0.04 2.09 2.19 1qk1H1 GLU 270 HB3 0.04 0.02 0.13 -0.04 1.99 2.15 1qk1H1 GLU 270 HG2 -0.07 -0.04 0.13 -0.04 2.34 2.32 1qk1H1 GLU 270 HG3 -0.10 0.02 0.02 -0.04 2.34 2.24 1qk1H1 ARG 271 H -0.26 0.02 -0.14 -0.55 8.46 7.53 1qk1H1 ARG 271 HA -0.01 0.25 1.00 -0.75 4.34 4.82 1qk1H1 ARG 271 HB2 -0.01 0.22 0.19 -0.04 1.90 2.26 1qk1H1 ARG 271 HB3 -0.06 -0.00 0.07 -0.04 1.80 1.77 1qk1H1 ARG 271 HG2 -0.13 -0.18 0.05 -0.04 1.67 1.36 1qk1H1 ARG 271 HG3 -0.10 -0.01 -0.12 -0.04 1.67 1.40 1qk1H1 ARG 271 HD2 -0.03 0.39 0.07 -0.04 3.22 3.61 1qk1H1 ARG 271 HD3 -0.05 -0.05 0.02 -0.04 3.22 3.09 1qk1H1 LEU 272 H -0.36 0.00 -0.13 -0.55 8.37 7.34 1qk1H1 LEU 272 HA -0.27 0.28 0.93 -0.75 4.35 4.54 1qk1H1 LEU 272 HB2 -0.37 -0.02 -0.07 -0.04 1.64 1.14 1qk1H1 LEU 272 HB3 -0.40 -0.01 0.01 -0.04 1.64 1.21 1qk1H1 LEU 272 HG -0.17 -0.06 -0.23 -0.04 1.64 1.14 1qk1H1 LEU 272 HD13 -0.42 -0.00 -0.09 -0.04 0.93 0.38 1qk1H1 LEU 272 HD23 -0.11 0.06 -0.11 -0.04 0.89 0.68 1qk1H1 GLY 273 H -0.60 0.28 0.03 -0.55 8.43 7.60 1qk1H1 GLY 273 HA2 -0.60 0.02 0.34 -0.51 4.01 3.26 1qk1H1 GLY 273 HA3 -0.49 0.09 0.57 -0.51 4.01 3.67 1qk1H1 TYR 274 H -0.08 0.59 0.30 -0.55 8.29 8.55 1qk1H1 TYR 274 HA 0.12 0.12 0.71 -0.75 4.56 4.76 1qk1H1 TYR 274 HB2 -0.00 0.08 0.02 -0.04 3.06 3.12 1qk1H1 TYR 274 HB3 -0.02 0.02 -0.02 -0.04 2.98 2.92 1qk1H1 TYR 274 HD2 0.16 0.15 0.10 -0.04 7.15 7.52 1qk1H1 TYR 274 HE2 0.17 -0.07 -0.03 -0.04 6.85 6.87 1qk1H1 ILE 275 H 0.10 0.41 0.14 -0.55 8.25 8.35 1qk1H1 ILE 275 HA -0.16 0.13 0.67 -0.75 4.18 4.06 1qk1H1 ILE 275 HB 0.01 -0.09 -0.01 -0.04 1.89 1.76 1qk1H1 ILE 275 HG12 -0.38 0.05 -0.18 -0.04 1.49 0.94 1qk1H1 ILE 275 HG13 -0.20 0.13 -0.30 -0.04 1.21 0.80 1qk1H1 ILE 275 HG23 0.02 -0.02 -0.22 -0.04 0.93 0.67 1qk1H1 ILE 275 HD13 -0.11 -0.03 -0.14 -0.04 0.88 0.56 1qk1H1 LEU 276 H -0.03 0.26 0.04 -0.55 8.37 8.08 1qk1H1 LEU 276 HA -0.03 0.09 0.66 -0.75 4.35 4.31 1qk1H1 LEU 276 HB2 0.01 0.10 -0.19 -0.04 1.64 1.52 1qk1H1 LEU 276 HB3 0.00 -0.10 0.04 -0.04 1.64 1.53 1qk1H1 LEU 276 HG -0.00 0.01 -0.76 -0.04 1.64 0.85 1qk1H1 LEU 276 HD13 -0.01 0.11 -0.08 -0.04 0.93 0.91 1qk1H1 LEU 276 HD23 -0.06 0.00 -0.30 -0.04 0.89 0.49 1qk1H1 THR 277 H -0.01 0.17 0.12 -0.55 8.28 8.02 1qk1H1 THR 277 HA 0.05 0.08 0.44 -0.75 4.39 4.20 1qk1H1 THR 277 HB -0.05 0.07 0.12 -0.04 4.32 4.42 1qk1H1 THR 277 HG23 -0.04 0.01 0.15 -0.04 1.22 1.30 1qk1H1 CYS 278 H 0.08 0.10 -0.08 -0.55 8.50 8.05 1qk1H1 CYS 278 HA 0.15 0.30 0.97 -0.75 4.58 5.24 1qk1H1 CYS 278 HB2 0.08 0.06 0.04 -0.04 2.97 3.11 1qk1H1 CYS 278 HB3 0.08 -0.03 0.10 -0.04 2.97 3.08 1qk1H1 PRO 279 HA 0.27 0.06 0.31 -0.51 4.44 4.57 1qk1H1 PRO 279 HB2 0.21 0.04 -0.06 -0.04 2.28 2.43 1qk1H1 PRO 279 HB3 0.38 0.04 0.02 -0.04 2.02 2.42 1qk1H1 PRO 279 HG2 0.27 0.06 -0.05 -0.04 2.03 2.28 1qk1H1 PRO 279 HG3 0.64 0.00 -0.04 -0.04 2.03 2.59 1qk1H1 PRO 279 HD2 0.17 0.11 0.26 -0.04 3.68 4.17 1qk1H1 PRO 279 HD3 0.26 0.25 0.34 -0.04 3.65 4.46 1qk1H1 SER 280 H 0.13 0.02 -0.50 -0.55 8.46 7.56 1qk1H1 SER 280 HA 0.10 0.16 0.46 -0.75 4.49 4.46 1qk1H1 SER 280 HB2 0.01 0.11 0.06 -0.04 3.95 4.09 1qk1H1 SER 280 HB3 0.03 -0.06 0.05 -0.04 3.93 3.91 1qk1H1 ASN 281 H 0.10 0.48 -0.26 -0.55 8.53 8.30 1qk1H1 ASN 281 HA 0.06 0.24 0.83 -0.75 4.76 5.14 1qk1H1 ASN 281 HB2 0.05 -0.03 0.03 -0.04 2.88 2.89 1qk1H1 ASN 281 HB3 0.03 -0.02 0.15 -0.04 2.79 2.90 1qk1H1 ASN 281 HD21 0.05 0.02 -0.07 -0.04 7.03 6.98 1qk1H1 ASN 281 HD22 0.05 -0.11 -0.01 -0.04 7.74 7.62 1qk1H1 LEU 282 H 0.02 0.26 -0.43 -0.55 8.37 7.68 1qk1H1 LEU 282 HA -0.15 0.18 0.41 -0.75 4.35 4.03 1qk1H1 LEU 282 HB2 -0.21 0.17 0.07 -0.04 1.64 1.63 1qk1H1 LEU 282 HB3 -0.38 0.02 0.04 -0.04 1.64 1.28 1qk1H1 LEU 282 HG -0.41 0.00 0.02 -0.04 1.64 1.21 1qk1H1 LEU 282 HD13 -0.22 0.02 -0.08 -0.04 0.93 0.61 1qk1H1 LEU 282 HD23 -0.12 0.01 0.03 -0.04 0.89 0.77 1qk1H1 GLY 283 H -0.37 0.65 0.22 -0.55 8.43 8.37 1qk1H1 GLY 283 HA2 -0.98 -0.07 0.29 -0.51 4.01 2.74 1qk1H1 GLY 283 HA3 -0.64 0.05 0.52 -0.51 4.01 3.43 1qk1H1 THR 284 H -0.10 0.53 0.39 -0.55 8.28 8.56 1qk1H1 THR 284 HA 0.26 0.07 0.95 -0.75 4.39 4.91 1qk1H1 THR 284 HB 0.18 -0.10 0.14 -0.04 4.32 4.50 1qk1H1 THR 284 HG23 0.28 -0.03 0.00 -0.04 1.22 1.43 1qk1H1 GLY 285 H -0.01 0.34 0.01 -0.55 8.43 8.23 1qk1H1 GLY 285 HA2 0.02 0.05 0.32 -0.51 4.01 3.88 1qk1H1 GLY 285 HA3 0.03 -0.02 0.40 -0.51 4.01 3.91 1qk1H1 LEU 286 H 0.05 -0.04 -0.36 -0.55 8.37 7.48 1qk1H1 LEU 286 HA 0.04 0.51 1.01 -0.75 4.35 5.15 1qk1H1 LEU 286 HB2 0.12 0.03 -0.02 -0.04 1.64 1.72 1qk1H1 LEU 286 HB3 0.05 -0.04 0.08 -0.04 1.64 1.68 1qk1H1 LEU 286 HG -0.09 0.05 -0.11 -0.04 1.64 1.44 1qk1H1 LEU 286 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.85 1qk1H1 LEU 286 HD23 -0.07 -0.03 -0.12 -0.04 0.89 0.63 1qk1H1 ARG 287 H -0.03 0.53 0.31 -0.55 8.46 8.72 1qk1H1 ARG 287 HA -0.02 0.23 0.87 -0.75 4.34 4.66 1qk1H1 ARG 287 HB2 -0.01 0.01 0.06 -0.04 1.90 1.92 1qk1H1 ARG 287 HB3 -0.02 -0.05 0.04 -0.04 1.80 1.73 1qk1H1 ARG 287 HG2 0.00 0.18 -0.00 -0.04 1.67 1.81 1qk1H1 ARG 287 HG3 0.01 -0.03 -0.11 -0.04 1.67 1.49 1qk1H1 ARG 287 HD2 0.00 -0.02 -0.16 -0.04 3.22 3.00 1qk1H1 ARG 287 HD3 0.01 0.04 -0.11 -0.04 3.22 3.12 1qk1H1 ALA 288 H -0.05 0.20 0.15 -0.55 8.40 8.15 1qk1H1 ALA 288 HA -0.09 0.27 1.14 -0.75 4.34 4.90 1qk1H1 ALA 288 HB3 -0.12 -0.02 0.11 -0.04 1.41 1.34 1qk1H1 GLY 289 H -0.03 0.71 0.45 -0.55 8.43 9.02 1qk1H1 GLY 289 HA2 0.00 0.15 0.91 -0.51 4.01 4.56 1qk1H1 GLY 289 HA3 0.01 0.06 0.35 -0.51 4.01 3.91 1qk1H1 VAL 290 H 0.03 0.55 0.42 -0.55 8.24 8.69 1qk1H1 VAL 290 HA 0.01 0.30 1.11 -0.75 4.13 4.81 1qk1H1 VAL 290 HB -0.02 0.02 0.08 -0.04 2.12 2.16 1qk1H1 VAL 290 HG13 -0.08 -0.03 -0.14 -0.04 0.97 0.68 1qk1H1 VAL 290 HG23 -0.11 -0.01 -0.06 -0.04 0.95 0.73 1qk1H1 HIS 291 H 0.11 0.44 0.36 -0.55 8.41 8.78 1qk1H1 HIS 291 HA 0.04 0.36 0.97 -0.75 4.63 5.25 1qk1H1 HIS 291 HB2 0.03 -0.10 0.25 -0.04 3.26 3.40 1qk1H1 HIS 291 HB3 0.02 -0.03 0.07 -0.04 3.20 3.22 1qk1H1 HIS 291 HD2 -0.00 -0.02 -0.06 -0.04 6.97 6.84 1qk1H1 HIS 291 HE1 0.01 0.08 -0.12 -0.04 7.75 7.67 1qk1H1 ILE 292 H 0.14 0.63 0.31 -0.55 8.25 8.78 1qk1H1 ILE 292 HA 0.10 0.33 1.24 -0.75 4.18 5.09 1qk1H1 ILE 292 HB 0.02 -0.05 -0.21 -0.04 1.89 1.61 1qk1H1 ILE 292 HG12 0.12 0.10 -0.25 -0.04 1.49 1.41 1qk1H1 ILE 292 HG13 0.09 -0.01 -0.29 -0.04 1.21 0.96 1qk1H1 ILE 292 HG23 0.13 0.01 -0.12 -0.04 0.93 0.91 1qk1H1 ILE 292 HD13 -0.05 -0.02 -0.11 -0.04 0.88 0.65 1qk1H1 LYS 293 H 0.13 0.84 0.37 -0.55 8.42 9.21 1qk1H1 LYS 293 HA 0.08 0.16 0.74 -0.75 4.32 4.55 1qk1H1 LYS 293 HB2 0.06 0.12 0.27 -0.04 1.87 2.28 1qk1H1 LYS 293 HB3 0.10 -0.03 0.23 -0.04 1.79 2.05 1qk1H1 LYS 293 HG2 0.01 -0.03 0.03 -0.04 1.46 1.43 1qk1H1 LYS 293 HG3 0.01 -0.02 -0.02 -0.04 1.46 1.39 1qk1H1 LYS 293 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 1qk1H1 LYS 293 HD3 -0.00 -0.01 -0.06 -0.04 1.68 1.57 1qk1H1 LYS 293 HE2 -0.10 0.22 0.08 -0.04 2.99 3.15 1qk1H1 LYS 293 HE3 -0.06 -0.06 0.04 -0.04 2.99 2.87 1qk1H1 LEU 294 H 0.18 0.89 0.27 -0.55 8.37 9.16 1qk1H1 LEU 294 HA 0.07 0.14 0.81 -0.75 4.35 4.62 1qk1H1 LEU 294 HB2 0.06 0.06 0.07 -0.04 1.64 1.78 1qk1H1 LEU 294 HB3 -0.15 -0.14 0.10 -0.04 1.64 1.41 1qk1H1 LEU 294 HG 0.10 -0.02 -0.53 -0.04 1.64 1.15 1qk1H1 LEU 294 HD13 0.07 -0.00 -0.12 -0.04 0.93 0.83 1qk1H1 LEU 294 HD23 -0.03 0.05 -0.08 -0.04 0.89 0.80 1qk1H1 PRO 295 HA 0.04 0.03 0.47 -0.51 4.44 4.46 1qk1H1 PRO 295 HB2 0.01 0.07 -0.01 -0.04 2.28 2.32 1qk1H1 PRO 295 HB3 0.02 0.06 0.07 -0.04 2.02 2.13 1qk1H1 PRO 295 HG2 0.04 -0.10 0.09 -0.04 2.03 2.02 1qk1H1 PRO 295 HG3 0.04 0.12 0.04 -0.04 2.03 2.18 1qk1H1 PRO 295 HD2 0.11 0.26 -0.20 -0.04 3.68 3.81 1qk1H1 PRO 295 HD3 0.07 0.13 -0.05 -0.04 3.65 3.75 1qk1H1 LEU 296 H -0.00 0.15 -0.06 -0.55 8.37 7.90 1qk1H1 LEU 296 HA -0.03 0.13 0.43 -0.75 4.35 4.13 1qk1H1 LEU 296 HB2 -0.03 -0.05 0.06 -0.04 1.64 1.58 1qk1H1 LEU 296 HB3 -0.03 0.07 -0.03 -0.04 1.64 1.61 1qk1H1 LEU 296 HG 0.01 -0.07 0.03 -0.04 1.64 1.58 1qk1H1 LEU 296 HD13 0.01 0.06 -0.16 -0.04 0.93 0.80 1qk1H1 LEU 296 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.81 1qk1H1 LEU 297 H -0.12 0.07 -0.14 -0.55 8.37 7.64 1qk1H1 LEU 297 HA -0.16 0.05 0.32 -0.75 4.35 3.81 1qk1H1 LEU 297 HB2 -0.14 -0.01 0.01 -0.04 1.64 1.46 1qk1H1 LEU 297 HB3 -0.31 0.03 0.02 -0.04 1.64 1.34 1qk1H1 LEU 297 HG -0.47 0.03 -0.18 -0.04 1.64 0.98 1qk1H1 LEU 297 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.87 1qk1H1 LEU 297 HD23 0.03 0.00 -0.03 -0.04 0.89 0.85 1qk1H1 SER 298 H -0.35 0.43 -0.28 -0.55 8.46 7.72 1qk1H1 SER 298 HA -1.25 0.03 0.39 -0.75 4.49 2.90 1qk1H1 SER 298 HB2 0.06 -0.04 -0.01 -0.04 3.95 3.92 1qk1H1 SER 298 HB3 -0.44 -0.05 0.05 -0.04 3.93 3.44 1qk1H1 LYS 299 H -0.12 0.30 -0.38 -0.55 8.42 7.66 1qk1H1 LYS 299 HA -0.01 0.05 0.50 -0.75 4.32 4.11 1qk1H1 LYS 299 HB2 -0.04 0.19 0.16 -0.04 1.87 2.15 1qk1H1 LYS 299 HB3 -0.01 -0.08 0.09 -0.04 1.79 1.74 1qk1H1 LYS 299 HG2 0.01 -0.05 0.03 -0.04 1.46 1.40 1qk1H1 LYS 299 HG3 -0.01 0.11 0.08 -0.04 1.46 1.60 1qk1H1 LYS 299 HD2 0.00 -0.06 -0.01 -0.04 1.69 1.58 1qk1H1 LYS 299 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 1qk1H1 LYS 299 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 1qk1H1 LYS 299 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 1qk1H1 ASP 300 H -0.10 0.26 -0.34 -0.55 8.40 7.67 1qk1H1 ASP 300 HA -0.00 0.03 0.55 -0.75 4.63 4.45 1qk1H1 ASP 300 HB2 -0.04 0.04 0.09 -0.04 2.71 2.76 1qk1H1 ASP 300 HB3 -0.02 0.10 0.11 -0.04 2.70 2.85 1qk1H1 SER 301 H 0.02 0.13 0.19 -0.55 8.46 8.25 1qk1H1 SER 301 HA 0.05 0.17 0.43 -0.75 4.49 4.38 1qk1H1 SER 301 HB2 0.02 0.05 0.15 -0.04 3.95 4.13 1qk1H1 SER 301 HB3 0.02 -0.05 0.14 -0.04 3.93 4.00 1qk1H1 ARG 302 H 0.05 0.06 -0.14 -0.55 8.46 7.87 1qk1H1 ARG 302 HA 0.04 0.13 0.49 -0.75 4.34 4.26 1qk1H1 ARG 302 HB2 0.06 0.01 -0.01 -0.04 1.90 1.91 1qk1H1 ARG 302 HB3 0.05 0.00 0.04 -0.04 1.80 1.85 1qk1H1 ARG 302 HG2 0.03 0.04 -0.01 -0.04 1.67 1.69 1qk1H1 ARG 302 HG3 0.03 -0.07 -0.02 -0.04 1.67 1.56 1qk1H1 ARG 302 HD2 0.03 0.01 -0.05 -0.04 3.22 3.17 1qk1H1 ARG 302 HD3 0.02 0.03 -0.01 -0.04 3.22 3.22 1qk1H1 PHE 303 H 0.19 0.36 -0.53 -0.55 8.34 7.80 1qk1H1 PHE 303 HA -0.03 -0.05 0.29 -0.75 4.62 4.08 1qk1H1 PHE 303 HB2 -0.05 0.26 0.11 -0.04 3.15 3.43 1qk1H1 PHE 303 HB3 -0.05 0.11 0.08 -0.04 3.06 3.15 1qk1H1 PHE 303 HD2 -0.11 0.03 -0.03 -0.04 7.28 7.12 1qk1H1 PHE 303 HE2 -0.42 -0.02 -0.10 -0.04 7.38 6.79 1qk1H1 PHE 303 HZ -0.43 -0.03 -0.13 -0.04 7.32 6.70 1qk1H1 PRO 304 HA -0.26 0.04 0.42 -0.51 4.44 4.13 1qk1H1 PRO 304 HB2 -0.03 0.04 0.01 -0.04 2.28 2.25 1qk1H1 PRO 304 HB3 -0.06 0.03 0.09 -0.04 2.02 2.03 1qk1H1 PRO 304 HG2 0.03 0.07 0.06 -0.04 2.03 2.15 1qk1H1 PRO 304 HG3 -0.00 0.02 0.05 -0.04 2.03 2.05 1qk1H1 PRO 304 HD2 0.05 0.32 -0.03 -0.04 3.68 3.98 1qk1H1 PRO 304 HD3 0.17 0.18 0.06 -0.04 3.65 4.01 1qk1H1 LYS 305 H -0.02 0.30 -0.35 -0.55 8.42 7.79 1qk1H1 LYS 305 HA -0.04 0.08 0.56 -0.75 4.32 4.16 1qk1H1 LYS 305 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.88 1qk1H1 LYS 305 HB3 0.00 0.11 0.09 -0.04 1.79 1.95 1qk1H1 LYS 305 HG2 -0.01 -0.02 -0.00 -0.04 1.46 1.39 1qk1H1 LYS 305 HG3 -0.02 0.01 -0.06 -0.04 1.46 1.35 1qk1H1 LYS 305 HD2 -0.03 -0.00 0.09 -0.04 1.69 1.71 1qk1H1 LYS 305 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1qk1H1 LYS 305 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 1qk1H1 LYS 305 HE3 -0.02 0.02 0.02 -0.04 2.99 2.97 1qk1H1 ILE 306 H -0.02 0.46 -0.04 -0.55 8.25 8.11 1qk1H1 ILE 306 HA -0.02 0.06 0.45 -0.75 4.18 3.92 1qk1H1 ILE 306 HB 0.07 0.09 0.13 -0.04 1.89 2.13 1qk1H1 ILE 306 HG12 0.09 0.00 0.02 -0.04 1.49 1.57 1qk1H1 ILE 306 HG13 0.07 0.15 -0.03 -0.04 1.21 1.35 1qk1H1 ILE 306 HG23 0.13 -0.01 -0.12 -0.04 0.93 0.88 1qk1H1 ILE 306 HD13 0.15 -0.03 -0.16 -0.04 0.88 0.80 1qk1H1 LEU 307 H -0.22 0.52 -0.11 -0.55 8.37 8.01 1qk1H1 LEU 307 HA -0.15 -0.01 0.32 -0.75 4.35 3.75 1qk1H1 LEU 307 HB2 -0.40 0.08 0.11 -0.04 1.64 1.39 1qk1H1 LEU 307 HB3 -0.22 0.16 -0.05 -0.04 1.64 1.48 1qk1H1 LEU 307 HG -0.26 -0.00 -0.28 -0.04 1.64 1.05 1qk1H1 LEU 307 HD13 -0.27 -0.02 -0.12 -0.04 0.93 0.48 1qk1H1 LEU 307 HD23 -0.94 -0.01 -0.14 -0.04 0.89 -0.23 1qk1H1 GLU 308 H -0.12 0.41 -0.19 -0.55 8.60 8.15 1qk1H1 GLU 308 HA -0.07 0.04 0.43 -0.75 4.29 3.94 1qk1H1 GLU 308 HB2 -0.07 0.12 0.23 -0.04 2.09 2.32 1qk1H1 GLU 308 HB3 -0.06 0.06 0.22 -0.04 1.99 2.17 1qk1H1 GLU 308 HG2 -0.04 0.00 -0.13 -0.04 2.34 2.13 1qk1H1 GLU 308 HG3 -0.04 -0.02 0.07 -0.04 2.34 2.31 1qk1H1 ASN 309 H -0.06 0.57 -0.16 -0.55 8.53 8.33 1qk1H1 ASN 309 HA -0.05 0.02 0.47 -0.75 4.76 4.45 1qk1H1 ASN 309 HB2 -0.07 0.10 0.11 -0.04 2.88 2.97 1qk1H1 ASN 309 HB3 -0.08 -0.01 -0.18 -0.04 2.79 2.49 1qk1H1 ASN 309 HD21 -0.03 -0.13 0.02 -0.04 7.03 6.85 1qk1H1 ASN 309 HD22 -0.05 0.48 0.02 -0.04 7.74 8.15 1qk1H1 LEU 310 H -0.08 0.40 -0.34 -0.55 8.37 7.80 1qk1H1 LEU 310 HA -0.08 0.06 0.67 -0.75 4.35 4.25 1qk1H1 LEU 310 HB2 -0.07 0.08 0.08 -0.04 1.64 1.69 1qk1H1 LEU 310 HB3 -0.05 -0.10 0.11 -0.04 1.64 1.54 1qk1H1 LEU 310 HG -0.14 0.15 -0.00 -0.04 1.64 1.60 1qk1H1 LEU 310 HD13 -0.01 -0.05 -0.04 -0.04 0.93 0.80 1qk1H1 LEU 310 HD23 -0.23 -0.02 -0.03 -0.04 0.89 0.57 1qk1H1 ARG 311 H -0.05 0.40 -0.41 -0.55 8.46 7.85 1qk1H1 ARG 311 HA -0.03 0.09 0.36 -0.75 4.34 4.00 1qk1H1 ARG 311 HB2 -0.02 0.11 0.21 -0.04 1.90 2.15 1qk1H1 ARG 311 HB3 -0.01 -0.15 0.21 -0.04 1.80 1.81 1qk1H1 ARG 311 HG2 -0.03 0.16 -0.14 -0.04 1.67 1.63 1qk1H1 ARG 311 HG3 -0.02 -0.04 -0.23 -0.04 1.67 1.35 1qk1H1 ARG 311 HD2 -0.00 0.06 -0.04 -0.04 3.22 3.20 1qk1H1 ARG 311 HD3 -0.00 -0.10 -0.03 -0.04 3.22 3.04 1qk1H1 LEU 312 H -0.06 0.55 0.04 -0.55 8.37 8.35 1qk1H1 LEU 312 HA -0.04 0.21 0.92 -0.75 4.35 4.69 1qk1H1 LEU 312 HB2 -0.08 -0.05 -0.03 -0.04 1.64 1.43 1qk1H1 LEU 312 HB3 -0.05 -0.03 -0.03 -0.04 1.64 1.49 1qk1H1 LEU 312 HG -0.04 0.16 -0.43 -0.04 1.64 1.29 1qk1H1 LEU 312 HD13 -0.03 -0.06 -0.15 -0.04 0.93 0.66 1qk1H1 LEU 312 HD23 -0.02 -0.00 -0.16 -0.04 0.89 0.66 1qk1H1 GLN 313 H -0.03 0.62 0.31 -0.55 8.47 8.82 1qk1H1 GLN 313 HA -0.07 0.14 0.91 -0.75 4.36 4.58 1qk1H1 GLN 313 HB2 -0.02 -0.01 0.07 -0.04 2.15 2.16 1qk1H1 GLN 313 HB3 -0.02 0.01 -0.17 -0.04 2.02 1.79 1qk1H1 GLN 313 HG2 -0.00 0.06 -0.09 -0.04 2.40 2.32 1qk1H1 GLN 313 HG3 0.01 -0.01 -0.35 -0.04 2.39 1.99 1qk1H1 GLN 313 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 1qk1H1 GLN 313 HE22 0.01 0.04 -0.15 -0.04 7.69 7.54 1qk1H1 LYS 314 H -0.05 0.18 0.18 -0.55 8.42 8.18 1qk1H1 LYS 314 HA 0.04 0.46 1.15 -0.75 4.32 5.22 1qk1H1 LYS 314 HB2 0.07 -0.05 0.03 -0.04 1.87 1.88 1qk1H1 LYS 314 HB3 -0.13 -0.03 -0.12 -0.04 1.79 1.46 1qk1H1 LYS 314 HG2 -0.13 -0.01 0.02 -0.04 1.46 1.30 1qk1H1 LYS 314 HG3 0.04 0.02 -0.24 -0.04 1.46 1.24 1qk1H1 LYS 314 HD2 -0.05 -0.03 -0.13 -0.04 1.69 1.44 1qk1H1 LYS 314 HD3 -0.29 -0.01 -0.10 -0.04 1.68 1.24 1qk1H1 LYS 314 HE2 0.09 0.02 -0.06 -0.04 2.99 2.99 1qk1H1 LYS 314 HE3 -0.10 0.01 -0.05 -0.04 2.99 2.80 1qk1H1 ARG 315 H 0.15 0.35 0.33 -0.55 8.46 8.74 1qk1H1 ARG 315 HA 0.10 0.10 0.49 -0.75 4.34 4.27 1qk1H1 ARG 315 HB2 0.05 -0.03 0.12 -0.04 1.90 2.00 1qk1H1 ARG 315 HB3 0.06 0.09 -0.23 -0.04 1.80 1.67 1qk1H1 ARG 315 HG2 0.08 0.03 -0.11 -0.04 1.67 1.62 1qk1H1 ARG 315 HG3 0.07 0.16 -0.29 -0.04 1.67 1.56 1qk1H1 ARG 315 HD2 0.06 0.01 -0.11 -0.04 3.22 3.14 1qk1H1 ARG 315 HD3 0.05 -0.01 -0.05 -0.04 3.22 3.17 1qk1H1 GLY 316 H 0.05 0.15 -0.03 -0.55 8.43 8.05 1qk1H1 GLY 316 HA2 -0.04 -0.00 0.54 -0.51 4.01 4.00 1qk1H1 GLY 316 HA3 -0.02 0.16 0.19 -0.51 4.01 3.83 1qk1H1 THR 317 H -0.16 0.04 0.15 -0.55 8.28 7.76 1qk1H1 THR 317 HA -0.19 0.19 0.44 -0.75 4.39 4.07 1qk1H1 THR 317 HB -0.22 -0.28 0.20 -0.04 4.32 3.97 1qk1H1 THR 317 HG23 -0.40 0.05 -0.13 -0.04 1.22 0.69 1qk1H1 GLY 318 H -0.12 -0.02 0.06 -0.55 8.43 7.80 1qk1H1 GLY 318 HA2 -0.06 0.03 0.27 -0.51 4.01 3.74 1qk1H1 GLY 318 HA3 -0.05 -0.17 0.28 -0.51 4.01 3.57 1qk1H1 GLY 319 H -0.02 -0.21 0.13 -0.55 8.43 7.79 1qk1H1 GLY 319 HA2 -0.00 0.31 0.87 -0.51 4.01 4.68 1qk1H1 GLY 319 HA3 0.01 -0.03 0.28 -0.51 4.01 3.75 1qk1H1 VAL 320 H -0.00 -0.21 0.05 -0.55 8.24 7.52 1qk1H1 VAL 320 HA 0.02 0.36 1.04 -0.75 4.13 4.79 1qk1H1 VAL 320 HB -0.00 0.02 0.16 -0.04 2.12 2.25 1qk1H1 VAL 320 HG13 0.00 0.02 -0.08 -0.04 0.97 0.88 1qk1H1 VAL 320 HG23 -0.01 -0.08 0.13 -0.04 0.95 0.95 1qk1H1 ASP 321 H -0.00 -0.08 0.16 -0.55 8.40 7.93 1qk1H1 ASP 321 HA 0.02 0.25 0.60 -0.75 4.63 4.74 1qk1H1 ASP 321 HB2 0.02 0.03 0.15 -0.04 2.71 2.86 1qk1H1 ASP 321 HB3 0.02 0.16 -0.23 -0.04 2.70 2.61 1qk1H1 THR 322 H -0.01 -0.16 0.18 -0.55 8.28 7.74 1qk1H1 THR 322 HA 0.00 0.34 1.09 -0.75 4.39 5.07 1qk1H1 THR 322 HB -0.02 0.05 0.04 -0.04 4.32 4.34 1qk1H1 THR 322 HG23 -0.03 0.01 -0.17 -0.04 1.22 0.99 1qk1H1 ALA 323 H -0.02 -0.11 0.13 -0.55 8.40 7.86 1qk1H1 ALA 323 HA -0.01 0.30 0.89 -0.75 4.34 4.77 1qk1H1 ALA 323 HB3 -0.03 0.01 -0.00 -0.04 1.41 1.36 1qk1H1 ALA 324 H -0.03 0.30 0.10 -0.55 8.40 8.22 1qk1H1 ALA 324 HA -0.17 0.07 0.80 -0.75 4.34 4.28 1qk1H1 ALA 324 HB3 -0.10 0.03 0.02 -0.04 1.41 1.33 1qk1H1 THR 325 H -0.16 0.11 0.09 -0.55 8.28 7.77 1qk1H1 THR 325 HA -0.08 0.14 0.51 -0.75 4.39 4.21 1qk1H1 THR 325 HB -0.08 0.09 0.00 -0.04 4.32 4.29 1qk1H1 THR 325 HG23 -0.06 0.00 -0.00 -0.04 1.22 1.11 1qk1H1 GLY 326 H -0.21 -0.04 -0.08 -0.55 8.43 7.55 1qk1H1 GLY 326 HA2 -0.08 0.11 0.31 -0.51 4.01 3.83 1qk1H1 GLY 326 HA3 -0.07 0.15 0.53 -0.51 4.01 4.10 1qk1H1 GLY 327 H -0.15 0.21 0.02 -0.55 8.43 7.96 1qk1H1 GLY 327 HA2 0.11 0.11 0.19 -0.51 4.01 3.91 1qk1H1 GLY 327 HA3 0.00 0.09 0.37 -0.51 4.01 3.97 1qk1H1 VAL 328 H -0.32 -0.11 -0.57 -0.55 8.24 6.69 1qk1H1 VAL 328 HA -0.04 0.44 1.00 -0.75 4.13 4.78 1qk1H1 VAL 328 HB -0.20 -0.18 0.08 -0.04 2.12 1.78 1qk1H1 VAL 328 HG13 -0.13 0.01 -0.17 -0.04 0.97 0.64 1qk1H1 VAL 328 HG23 -0.07 0.07 -0.11 -0.04 0.95 0.80 1qk1H1 PHE 329 H 0.17 0.62 0.35 -0.55 8.34 8.93 1qk1H1 PHE 329 HA -0.03 0.19 1.04 -0.75 4.62 5.06 1qk1H1 PHE 329 HB2 0.08 -0.01 -0.06 -0.04 3.15 3.11 1qk1H1 PHE 329 HB3 0.06 0.04 0.03 -0.04 3.06 3.14 1qk1H1 PHE 329 HD2 0.05 0.10 -0.17 -0.04 7.28 7.22 1qk1H1 PHE 329 HE2 0.02 0.03 -0.15 -0.04 7.38 7.24 1qk1H1 PHE 329 HZ 0.02 0.03 -0.10 -0.04 7.32 7.23 1qk1H1 ASP 330 H 0.19 0.52 0.21 -0.55 8.40 8.77 1qk1H1 ASP 330 HA 0.25 0.29 0.86 -0.75 4.63 5.28 1qk1H1 ASP 330 HB2 0.09 -0.00 -0.18 -0.04 2.71 2.58 1qk1H1 ASP 330 HB3 0.11 -0.06 0.02 -0.04 2.70 2.73 1qk1H1 ILE 331 H 0.11 0.47 0.27 -0.55 8.25 8.56 1qk1H1 ILE 331 HA 0.04 0.39 1.04 -0.75 4.18 4.89 1qk1H1 ILE 331 HB 0.01 -0.09 0.11 -0.04 1.89 1.88 1qk1H1 ILE 331 HG12 0.13 -0.08 -0.27 -0.04 1.49 1.24 1qk1H1 ILE 331 HG13 0.06 -0.03 -0.11 -0.04 1.21 1.08 1qk1H1 ILE 331 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.75 1qk1H1 ILE 331 HD13 0.00 0.03 -0.18 -0.04 0.88 0.70 1qk1H1 SER 332 H 0.00 0.54 0.36 -0.55 8.46 8.82 1qk1H1 SER 332 HA -0.01 0.22 0.94 -0.75 4.49 4.89 1qk1H1 SER 332 HB2 -0.01 -0.04 -0.01 -0.04 3.95 3.86 1qk1H1 SER 332 HB3 0.01 -0.06 -0.33 -0.04 3.93 3.51 1qk1H1 ASN 333 H -0.02 0.20 0.31 -0.55 8.53 8.47 1qk1H1 ASN 333 HA -0.02 0.15 0.63 -0.75 4.76 4.77 1qk1H1 ASN 333 HB2 -0.01 -0.01 0.13 -0.04 2.88 2.95 1qk1H1 ASN 333 HB3 -0.03 -0.01 0.20 -0.04 2.79 2.91 1qk1H1 ASN 333 HD21 -0.01 0.39 0.12 -0.04 7.03 7.49 1qk1H1 ASN 333 HD22 0.00 0.37 0.01 -0.04 7.74 8.08 1qk1H1 LEU 334 H -0.01 0.38 0.33 -0.55 8.37 8.51 1qk1H1 LEU 334 HA -0.01 0.09 0.55 -0.75 4.35 4.23 1qk1H1 LEU 334 HB2 -0.02 0.03 -0.32 -0.04 1.64 1.29 1qk1H1 LEU 334 HB3 -0.01 -0.04 0.08 -0.04 1.64 1.63 1qk1H1 LEU 334 HG -0.02 0.00 -0.12 -0.04 1.64 1.46 1qk1H1 LEU 334 HD13 -0.01 -0.00 -0.13 -0.04 0.93 0.75 1qk1H1 LEU 334 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.76 1qk1H1 ASP 335 H 0.01 0.02 0.13 -0.55 8.40 8.01 1qk1H1 ASP 335 HA 0.05 0.12 0.52 -0.75 4.63 4.57 1qk1H1 ASP 335 HB2 0.02 -0.04 -0.01 -0.04 2.71 2.64 1qk1H1 ASP 335 HB3 0.04 -0.02 -0.00 -0.04 2.70 2.67 1qk1H1 ARG 336 H 0.09 -0.01 0.22 -0.55 8.46 8.20 1qk1H1 ARG 336 HA 0.03 0.13 0.88 -0.75 4.34 4.62 1qk1H1 ARG 336 HB2 0.11 0.11 -0.11 -0.04 1.90 1.96 1qk1H1 ARG 336 HB3 0.10 0.05 0.02 -0.04 1.80 1.93 1qk1H1 ARG 336 HG2 0.03 -0.08 0.04 -0.04 1.67 1.62 1qk1H1 ARG 336 HG3 0.03 -0.06 0.11 -0.04 1.67 1.72 1qk1H1 ARG 336 HD2 0.08 0.16 -0.01 -0.04 3.22 3.41 1qk1H1 ARG 336 HD3 0.04 -0.13 -0.13 -0.04 3.22 2.97 1qk1H1 LEU 337 H -0.01 0.12 0.22 -0.55 8.37 8.15 1qk1H1 LEU 337 HA -0.30 0.06 0.91 -0.75 4.35 4.26 1qk1H1 LEU 337 HB2 -0.80 0.06 -0.10 -0.04 1.64 0.76 1qk1H1 LEU 337 HB3 -0.64 0.07 -0.00 -0.04 1.64 1.03 1qk1H1 LEU 337 HG -0.67 -0.04 -0.30 -0.04 1.64 0.59 1qk1H1 LEU 337 HD13 -0.83 0.02 -0.11 -0.04 0.93 -0.03 1qk1H1 LEU 337 HD23 -0.96 -0.01 -0.12 -0.04 0.89 -0.25 1qk1H1 GLY 338 H 0.35 0.10 0.08 -0.55 8.43 8.43 1qk1H1 GLY 338 HA2 0.15 0.04 0.32 -0.51 4.01 4.01 1qk1H1 GLY 338 HA3 0.07 0.23 0.77 -0.51 4.01 4.58 1qk1H1 LYS 339 H 0.11 0.21 -0.22 -0.55 8.42 7.97 1qk1H1 LYS 339 HA -0.02 0.16 0.72 -0.75 4.32 4.42 1qk1H1 LYS 339 HB2 0.03 -0.00 -0.19 -0.04 1.87 1.66 1qk1H1 LYS 339 HB3 0.00 -0.05 -0.09 -0.04 1.79 1.62 1qk1H1 LYS 339 HG2 -0.01 0.05 0.01 -0.04 1.46 1.47 1qk1H1 LYS 339 HG3 0.02 0.03 -0.51 -0.04 1.46 0.96 1qk1H1 LYS 339 HD2 0.01 -0.02 -0.16 -0.04 1.69 1.48 1qk1H1 LYS 339 HD3 -0.00 -0.02 -0.13 -0.04 1.68 1.48 1qk1H1 LYS 339 HE2 -0.00 -0.04 -0.16 -0.04 2.99 2.74 1qk1H1 LYS 339 HE3 0.02 0.04 -0.14 -0.04 2.99 2.86 1qk1H1 SER 340 H -0.05 0.09 0.12 -0.55 8.46 8.07 1qk1H1 SER 340 HA -0.02 0.28 0.56 -0.75 4.49 4.56 1qk1H1 SER 340 HB2 0.00 -0.09 0.11 -0.04 3.95 3.93 1qk1H1 SER 340 HB3 -0.09 0.15 0.06 -0.04 3.93 4.01 1qk1H1 GLU 341 H 0.15 0.08 0.27 -0.55 8.60 8.55 1qk1H1 GLU 341 HA 0.08 0.18 0.50 -0.75 4.29 4.30 1qk1H1 GLU 341 HB2 0.39 0.01 0.03 -0.04 2.09 2.49 1qk1H1 GLU 341 HB3 0.24 0.11 0.13 -0.04 1.99 2.43 1qk1H1 GLU 341 HG2 0.25 0.27 0.18 -0.04 2.34 3.01 1qk1H1 GLU 341 HG3 0.35 0.03 0.00 -0.04 2.34 2.69 1qk1H1 VAL 342 H 0.12 0.14 -0.05 -0.55 8.24 7.90 1qk1H1 VAL 342 HA 0.02 0.09 0.36 -0.75 4.13 3.85 1qk1H1 VAL 342 HB 0.06 -0.07 0.04 -0.04 2.12 2.11 1qk1H1 VAL 342 HG13 0.05 0.02 -0.22 -0.04 0.97 0.77 1qk1H1 VAL 342 HG23 0.23 0.09 -0.12 -0.04 0.95 1.10 1qk1H1 GLU 343 H -0.00 0.01 -0.28 -0.55 8.60 7.78 1qk1H1 GLU 343 HA -0.02 0.08 0.39 -0.75 4.29 3.98 1qk1H1 GLU 343 HB2 -0.02 0.07 0.05 -0.04 2.09 2.16 1qk1H1 GLU 343 HB3 -0.02 0.09 0.02 -0.04 1.99 2.04 1qk1H1 GLU 343 HG2 -0.03 0.06 0.03 -0.04 2.34 2.37 1qk1H1 GLU 343 HG3 -0.04 -0.12 0.05 -0.04 2.34 2.19 1qk1H1 LEU 344 H -0.03 0.42 -0.34 -0.55 8.37 7.87 1qk1H1 LEU 344 HA -0.03 0.10 0.46 -0.75 4.35 4.12 1qk1H1 LEU 344 HB2 -0.04 0.01 0.11 -0.04 1.64 1.68 1qk1H1 LEU 344 HB3 -0.04 0.02 -0.01 -0.04 1.64 1.56 1qk1H1 LEU 344 HG 0.01 0.07 -0.20 -0.04 1.64 1.49 1qk1H1 LEU 344 HD13 0.04 0.02 -0.12 -0.04 0.93 0.83 1qk1H1 LEU 344 HD23 0.00 0.00 -0.16 -0.04 0.89 0.70 1qk1H1 VAL 345 H -0.21 0.55 -0.05 -0.55 8.24 7.99 1qk1H1 VAL 345 HA -0.20 0.05 0.49 -0.75 4.13 3.72 1qk1H1 VAL 345 HB -0.61 0.06 0.14 -0.04 2.12 1.67 1qk1H1 VAL 345 HG13 -0.41 -0.02 -0.15 -0.04 0.97 0.35 1qk1H1 VAL 345 HG23 -0.99 0.03 0.04 -0.04 0.95 -0.01 1qk1H1 GLN 346 H -0.12 0.57 -0.14 -0.55 8.47 8.23 1qk1H1 GLN 346 HA -0.04 -0.01 0.39 -0.75 4.36 3.94 1qk1H1 GLN 346 HB2 -0.04 0.05 0.12 -0.04 2.15 2.24 1qk1H1 GLN 346 HB3 -0.03 0.12 0.11 -0.04 2.02 2.18 1qk1H1 GLN 346 HG2 -0.00 0.00 0.01 -0.04 2.40 2.37 1qk1H1 GLN 346 HG3 -0.00 -0.01 -0.11 -0.04 2.39 2.22 1qk1H1 GLN 346 HE21 0.01 0.22 0.09 -0.04 6.97 7.25 1qk1H1 GLN 346 HE22 0.01 -0.08 0.08 -0.04 7.69 7.66 1qk1H1 LEU 347 H -0.04 0.46 -0.30 -0.55 8.37 7.94 1qk1H1 LEU 347 HA -0.00 -0.00 0.47 -0.75 4.35 4.06 1qk1H1 LEU 347 HB2 -0.02 0.04 0.16 -0.04 1.64 1.78 1qk1H1 LEU 347 HB3 -0.02 0.12 0.21 -0.04 1.64 1.90 1qk1H1 LEU 347 HG -0.02 -0.02 0.08 -0.04 1.64 1.64 1qk1H1 LEU 347 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.87 1qk1H1 LEU 347 HD23 -0.02 0.03 -0.16 -0.04 0.89 0.70 1qk1H1 VAL 348 H -0.03 0.41 -0.25 -0.55 8.24 7.82 1qk1H1 VAL 348 HA 0.01 0.09 0.46 -0.75 4.13 3.93 1qk1H1 VAL 348 HB -0.01 0.07 0.19 -0.04 2.12 2.33 1qk1H1 VAL 348 HG13 0.05 -0.03 -0.22 -0.04 0.97 0.74 1qk1H1 VAL 348 HG23 -0.03 0.07 0.10 -0.04 0.95 1.05 1qk1H1 ILE 349 H 0.05 0.66 -0.06 -0.55 8.25 8.35 1qk1H1 ILE 349 HA 0.50 -0.06 0.39 -0.75 4.18 4.25 1qk1H1 ILE 349 HB 0.02 0.17 0.19 -0.04 1.89 2.24 1qk1H1 ILE 349 HG12 -0.12 -0.14 -0.01 -0.04 1.49 1.17 1qk1H1 ILE 349 HG13 0.02 0.17 0.01 -0.04 1.21 1.37 1qk1H1 ILE 349 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 1qk1H1 ILE 349 HD13 -0.10 -0.02 -0.20 -0.04 0.88 0.51 1qk1H1 ASP 350 H 0.06 0.71 -0.08 -0.55 8.40 8.54 1qk1H1 ASP 350 HA 0.09 -0.03 0.45 -0.75 4.63 4.38 1qk1H1 ASP 350 HB2 0.02 0.13 0.15 -0.04 2.71 2.97 1qk1H1 ASP 350 HB3 0.04 -0.03 0.02 -0.04 2.70 2.68 1qk1H1 GLY 351 H 0.04 0.60 -0.17 -0.55 8.43 8.35 1qk1H1 GLY 351 HA2 0.03 0.02 0.41 -0.51 4.01 3.97 1qk1H1 GLY 351 HA3 0.01 0.17 0.32 -0.51 4.01 4.01 1qk1H1 VAL 352 H 0.04 0.78 -0.08 -0.55 8.24 8.43 1qk1H1 VAL 352 HA -0.06 0.02 0.43 -0.75 4.13 3.77 1qk1H1 VAL 352 HB -0.26 0.10 0.11 -0.04 2.12 2.03 1qk1H1 VAL 352 HG13 -0.69 -0.04 -0.12 -0.04 0.97 0.08 1qk1H1 VAL 352 HG23 -0.17 0.02 -0.02 -0.04 0.95 0.74 1qk1H1 ASN 353 H 0.15 0.60 -0.16 -0.55 8.53 8.57 1qk1H1 ASN 353 HA 0.09 -0.06 0.46 -0.75 4.76 4.49 1qk1H1 ASN 353 HB2 0.14 0.21 0.19 -0.04 2.88 3.38 1qk1H1 ASN 353 HB3 0.10 -0.05 0.01 -0.04 2.79 2.82 1qk1H1 ASN 353 HD21 0.13 -0.19 0.00 -0.04 7.03 6.93 1qk1H1 ASN 353 HD22 0.12 0.06 -0.02 -0.04 7.74 7.86 1qk1H1 TYR 354 H 0.18 0.53 -0.26 -0.55 8.29 8.19 1qk1H1 TYR 354 HA -0.00 -0.00 0.45 -0.75 4.56 4.25 1qk1H1 TYR 354 HB2 0.01 0.07 0.13 -0.04 3.06 3.23 1qk1H1 TYR 354 HB3 -0.00 0.19 0.13 -0.04 2.98 3.26 1qk1H1 TYR 354 HD2 0.00 0.01 -0.11 -0.04 7.15 7.01 1qk1H1 TYR 354 HE2 0.00 0.00 0.01 -0.04 6.85 6.83 1qk1H1 LEU 355 H 0.08 0.42 -0.26 -0.55 8.37 8.07 1qk1H1 LEU 355 HA 0.05 0.02 0.45 -0.75 4.35 4.12 1qk1H1 LEU 355 HB2 0.01 0.13 0.22 -0.04 1.64 1.96 1qk1H1 LEU 355 HB3 0.00 -0.06 -0.05 -0.04 1.64 1.48 1qk1H1 LEU 355 HG 0.18 -0.07 -0.04 -0.04 1.64 1.66 1qk1H1 LEU 355 HD13 0.17 0.04 -0.09 -0.04 0.93 1.00 1qk1H1 LEU 355 HD23 0.03 0.01 -0.13 -0.04 0.89 0.77 1qk1H1 ILE 356 H -0.09 0.68 -0.02 -0.55 8.25 8.28 1qk1H1 ILE 356 HA -0.37 -0.01 0.41 -0.75 4.18 3.46 1qk1H1 ILE 356 HB -0.08 0.16 0.22 -0.04 1.89 2.14 1qk1H1 ILE 356 HG12 -0.20 -0.03 0.07 -0.04 1.49 1.28 1qk1H1 ILE 356 HG13 -0.13 0.16 0.09 -0.04 1.21 1.29 1qk1H1 ILE 356 HG23 -0.27 -0.03 -0.05 -0.04 0.93 0.54 1qk1H1 ILE 356 HD13 0.02 -0.04 0.03 -0.04 0.88 0.85 1qk1H1 ASP 357 H -0.15 0.48 -0.40 -0.55 8.40 7.79 1qk1H1 ASP 357 HA -0.15 -0.02 0.40 -0.75 4.63 4.11 1qk1H1 ASP 357 HB2 -0.23 0.14 0.24 -0.04 2.71 2.81 1qk1H1 ASP 357 HB3 -0.36 0.02 -0.02 -0.04 2.70 2.30 1qk1H1 CYS 358 H -0.27 0.56 -0.07 -0.55 8.50 8.17 1qk1H1 CYS 358 HA -0.17 0.01 0.42 -0.75 4.58 4.09 1qk1H1 CYS 358 HB2 -0.10 0.13 0.18 -0.04 2.97 3.14 1qk1H1 CYS 358 HB3 -0.07 -0.10 -0.00 -0.04 2.97 2.76 1qk1H1 GLU 359 H -0.17 0.61 -0.15 -0.55 8.60 8.35 1qk1H1 GLU 359 HA -0.08 -0.07 0.42 -0.75 4.29 3.81 1qk1H1 GLU 359 HB2 -0.13 0.01 0.11 -0.04 2.09 2.04 1qk1H1 GLU 359 HB3 -0.32 0.14 0.17 -0.04 1.99 1.94 1qk1H1 GLU 359 HG2 0.05 0.15 0.07 -0.04 2.34 2.57 1qk1H1 GLU 359 HG3 0.04 0.02 -0.12 -0.04 2.34 2.24 1qk1H1 ARG 360 H -0.20 0.65 -0.04 -0.55 8.46 8.31 1qk1H1 ARG 360 HA 0.01 -0.01 0.37 -0.75 4.34 3.95 1qk1H1 ARG 360 HB2 -0.11 0.15 0.18 -0.04 1.90 2.08 1qk1H1 ARG 360 HB3 -0.03 -0.02 -0.05 -0.04 1.80 1.66 1qk1H1 ARG 360 HG2 0.10 -0.03 0.06 -0.04 1.67 1.75 1qk1H1 ARG 360 HG3 -0.12 0.02 0.05 -0.04 1.67 1.58 1qk1H1 ARG 360 HD2 -0.00 0.02 -0.00 -0.04 3.22 3.20 1qk1H1 ARG 360 HD3 0.05 -0.01 0.01 -0.04 3.22 3.23 1qk1H1 ARG 361 H -0.08 0.42 -0.46 -0.55 8.46 7.78 1qk1H1 ARG 361 HA -0.03 0.02 0.45 -0.75 4.34 4.02 1qk1H1 ARG 361 HB2 -0.07 0.13 0.08 -0.04 1.90 1.99 1qk1H1 ARG 361 HB3 -0.04 -0.05 -0.19 -0.04 1.80 1.47 1qk1H1 ARG 361 HG2 -0.05 -0.08 -0.02 -0.04 1.67 1.48 1qk1H1 ARG 361 HG3 -0.09 0.35 0.07 -0.04 1.67 1.95 1qk1H1 ARG 361 HD2 -0.12 -0.04 -0.12 -0.04 3.22 2.90 1qk1H1 ARG 361 HD3 -0.07 0.05 -0.08 -0.04 3.22 3.07 1qk1H1 LEU 362 H -0.05 0.65 0.01 -0.55 8.37 8.44 1qk1H1 LEU 362 HA -0.02 0.15 0.25 -0.75 4.35 3.98 1qk1H1 LEU 362 HB2 -0.03 0.03 0.09 -0.04 1.64 1.68 1qk1H1 LEU 362 HB3 -0.02 -0.06 0.01 -0.04 1.64 1.53 1qk1H1 LEU 362 HG -0.05 0.20 -0.01 -0.04 1.64 1.75 1qk1H1 LEU 362 HD13 -0.05 -0.05 -0.16 -0.04 0.93 0.63 1qk1H1 LEU 362 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 1qk1H1 GLU 363 H -0.01 0.32 -0.81 -0.55 8.60 7.56 1qk1H1 GLU 363 HA 0.01 -0.01 0.44 -0.75 4.29 3.98 1qk1H1 GLU 363 HB2 0.03 0.18 0.14 -0.04 2.09 2.40 1qk1H1 GLU 363 HB3 0.03 -0.04 -0.02 -0.04 1.99 1.92 1qk1H1 GLU 363 HG2 0.04 -0.04 0.06 -0.04 2.34 2.36 1qk1H1 GLU 363 HG3 0.04 -0.06 -0.00 -0.04 2.34 2.29 1qk1H1 ARG 364 H -0.00 0.56 -0.19 -0.55 8.46 8.28 1qk1H1 ARG 364 HA 0.00 0.12 0.79 -0.75 4.34 4.50 1qk1H1 ARG 364 HB2 -0.01 -0.01 0.20 -0.04 1.90 2.05 1qk1H1 ARG 364 HB3 -0.00 -0.06 0.23 -0.04 1.80 1.93 1qk1H1 ARG 364 HG2 0.01 -0.01 -0.07 -0.04 1.67 1.56 1qk1H1 ARG 364 HG3 0.00 0.26 0.08 -0.04 1.67 1.97 1qk1H1 ARG 364 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.19 1qk1H1 ARG 364 HD3 0.00 -0.03 0.05 -0.04 3.22 3.19 1qk1H1 GLY 365 H -0.00 0.36 -0.58 -0.55 8.43 7.66 1qk1H1 GLY 365 HA2 -0.01 0.04 0.34 -0.51 4.01 3.88 1qk1H1 GLY 365 HA3 -0.00 -0.05 0.26 -0.51 4.01 3.71 1qk1H1 GLN 366 H -0.01 0.13 -0.92 -0.55 8.47 7.12 1qk1H1 GLN 366 HA -0.01 0.00 0.36 -0.75 4.36 3.96 1qk1H1 GLN 366 HB2 -0.02 -0.03 -0.06 -0.04 2.15 2.00 1qk1H1 GLN 366 HB3 -0.01 -0.05 0.10 -0.04 2.02 2.01 1qk1H1 GLN 366 HG2 -0.01 -0.05 0.07 -0.04 2.40 2.37 1qk1H1 GLN 366 HG3 -0.01 0.23 0.09 -0.04 2.39 2.66 1qk1H1 GLN 366 HE21 -0.01 -0.04 0.02 -0.04 6.97 6.90 1qk1H1 GLN 366 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.66 1qk1H1 ASP 367 H -0.01 0.10 0.13 -0.55 8.40 8.08 1qk1H1 ASP 367 HA -0.01 0.27 1.07 -0.75 4.63 5.21 1qk1H1 ASP 367 HB2 -0.00 0.02 -0.01 -0.04 2.71 2.68 1qk1H1 ASP 367 HB3 0.00 -0.03 0.01 -0.04 2.70 2.64 1qk1H1 ILE 368 H -0.00 0.12 0.12 -0.55 8.25 7.95 1qk1H1 ILE 368 HA -0.02 0.21 0.89 -0.75 4.18 4.51 1qk1H1 ILE 368 HB 0.00 0.05 0.05 -0.04 1.89 1.95 1qk1H1 ILE 368 HG12 0.01 -0.03 0.05 -0.04 1.49 1.48 1qk1H1 ILE 368 HG13 0.03 0.01 -0.28 -0.04 1.21 0.93 1qk1H1 ILE 368 HG23 -0.04 0.01 -0.10 -0.04 0.93 0.76 1qk1H1 ILE 368 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 1qk1H1 ARG 369 H 0.05 0.19 0.13 -0.55 8.46 8.29 1qk1H1 ARG 369 HA 0.05 0.16 0.88 -0.75 4.34 4.67 1qk1H1 ARG 369 HB2 0.13 -0.01 -0.06 -0.04 1.90 1.92 1qk1H1 ARG 369 HB3 0.07 0.08 -0.04 -0.04 1.80 1.86 1qk1H1 ARG 369 HG2 0.03 0.04 -0.34 -0.04 1.67 1.37 1qk1H1 ARG 369 HG3 0.04 -0.00 -0.08 -0.04 1.67 1.59 1qk1H1 ARG 369 HD2 0.03 -0.01 -0.07 -0.04 3.22 3.13 1qk1H1 ARG 369 HD3 0.05 -0.01 -0.05 -0.04 3.22 3.16 1qk1H1 ILE 370 H 0.05 0.12 0.09 -0.55 8.25 7.96 1qk1H1 ILE 370 HA 0.07 0.07 0.49 -0.75 4.18 4.06 1qk1H1 ILE 370 HB 0.01 -0.02 0.11 -0.04 1.89 1.95 1qk1H1 ILE 370 HG12 0.03 -0.09 0.05 -0.04 1.49 1.45 1qk1H1 ILE 370 HG13 0.02 0.00 0.03 -0.04 1.21 1.22 1qk1H1 ILE 370 HG23 -0.00 0.06 -0.11 -0.04 0.93 0.84 1qk1H1 ILE 370 HD13 0.03 -0.00 -0.04 -0.04 0.88 0.83 1qk1H1 PRO 371 HA -0.12 -0.02 0.37 -0.51 4.44 4.17 1qk1H1 PRO 371 HB2 -0.47 0.12 -0.05 -0.04 2.28 1.84 1qk1H1 PRO 371 HB3 -1.27 -0.03 0.07 -0.04 2.02 0.75 1qk1H1 PRO 371 HG2 -0.18 0.06 -0.09 -0.04 2.03 1.77 1qk1H1 PRO 371 HG3 -0.32 0.04 0.03 -0.04 2.03 1.74 1qk1H1 PRO 371 HD2 -0.02 0.02 0.18 -0.04 3.68 3.82 1qk1H1 PRO 371 HD3 0.10 0.16 0.26 -0.04 3.65 4.13 1qk1H1 THR 372 H -0.10 0.03 0.11 -0.55 8.28 7.78 1qk1H1 THR 372 HA -0.04 0.12 0.52 -0.75 4.39 4.23 1qk1H1 THR 372 HB -0.03 -0.06 0.11 -0.04 4.32 4.30 1qk1H1 THR 372 HG23 -0.04 -0.01 -0.01 -0.04 1.22 1.12 1qk1H1 PRO 373 HA -0.05 0.28 0.57 -0.51 4.44 4.72 1qk1H1 PRO 373 HB2 -0.02 0.10 0.04 -0.04 2.28 2.36 1qk1H1 PRO 373 HB3 -0.03 -0.01 0.17 -0.04 2.02 2.11 1qk1H1 PRO 373 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.04 1qk1H1 PRO 373 HG3 -0.02 -0.01 0.09 -0.04 2.03 2.05 1qk1H1 PRO 373 HD2 -0.02 -0.01 0.24 -0.04 3.68 3.84 1qk1H1 PRO 373 HD3 -0.03 0.18 0.22 -0.04 3.65 3.98 1qk1H1 VAL 374 H -0.04 0.42 0.29 -0.55 8.24 8.37 1qk1H1 VAL 374 HA -0.01 0.02 0.51 -0.75 4.13 3.90 1qk1H1 VAL 374 HB -0.01 -0.06 0.10 -0.04 2.12 2.11 1qk1H1 VAL 374 HG13 -0.04 0.09 0.12 -0.04 0.97 1.10 1qk1H1 VAL 374 HG23 -0.01 -0.01 -0.21 -0.04 0.95 0.69 1qk1H1 ILE 375 H 0.02 0.21 0.22 -0.55 8.25 8.16 1qk1H1 ILE 375 HA 0.04 0.15 0.69 -0.75 4.18 4.30 1qk1H1 ILE 375 HB 0.06 -0.12 0.09 -0.04 1.89 1.88 1qk1H1 ILE 375 HG12 0.02 0.01 0.04 -0.04 1.49 1.52 1qk1H1 ILE 375 HG13 0.05 -0.02 -0.13 -0.04 1.21 1.07 1qk1H1 ILE 375 HG23 0.02 0.04 -0.30 -0.04 0.93 0.65 1qk1H1 ILE 375 HD13 0.01 -0.00 -0.04 -0.04 0.88 0.81 1qk1H1 HIS 376 H 0.10 0.13 0.11 -0.55 8.41 8.21 1qk1H1 HIS 376 HA 0.03 -0.05 0.44 -0.75 4.63 4.29 1qk1H1 HIS 376 HB2 0.02 0.04 0.09 -0.04 3.26 3.37 1qk1H1 HIS 376 HB3 0.01 0.05 -0.11 -0.04 3.20 3.12 1qk1H1 HIS 376 HD2 0.02 0.08 0.02 -0.04 6.97 7.05 1qk1H1 HIS 376 HE1 0.04 -0.02 -0.05 -0.04 7.75 7.67 1qk1H1 THR 377 H -0.24 0.18 0.03 -0.55 8.28 7.70 1qk1H1 THR 377 HA -0.17 0.13 0.75 -0.75 4.39 4.35 1qk1H1 THR 377 HB -0.05 -0.07 0.24 -0.04 4.32 4.40 1qk1H1 THR 377 HG23 -0.01 0.02 -0.16 -0.04 1.22 1.02 1qk1H1 LYS 378 H -1.07 0.12 0.00 -0.55 8.42 6.92 1qk1H1 LYS 378 HA -0.07 0.21 0.57 -0.75 4.32 4.27 1qk1H1 LYS 378 HB2 -0.02 -0.03 0.03 -0.04 1.87 1.82 1qk1H1 LYS 378 HB3 0.00 0.07 0.12 -0.04 1.79 1.95 1qk1H1 LYS 378 HG2 -0.04 0.08 0.06 -0.04 1.46 1.52 1qk1H1 LYS 378 HG3 -0.27 -0.17 0.09 -0.04 1.46 1.07 1qk1H1 LYS 378 HD2 0.14 0.02 0.03 -0.04 1.69 1.84 1qk1H1 LYS 378 HD3 0.38 -0.01 0.02 -0.04 1.68 2.03 1qk1H1 LYS 378 HE2 0.07 0.01 0.02 -0.04 2.99 3.06 1qk1H1 LYS 378 HE3 0.04 0.03 0.03 -0.04 2.99 3.05 1qk1H1 HIS 379 H -0.05 0.01 -0.37 -0.55 8.41 7.45 1qk1H1 HIS 379 HA 0.01 0.03 0.09 -0.75 4.63 4.00 1qk1H1 HIS 379 HB2 -0.02 0.00 -0.22 -0.04 3.26 2.99 1qk1H1 HIS 379 HB3 -0.00 0.32 0.41 -0.04 3.20 3.89 1qk1H1 HIS 379 HD2 0.02 -0.01 0.02 -0.04 6.97 6.96 1qk1H1 HIS 379 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69