============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. PHE 5 1.000 47.501 1.433 -34.122 -99.200 -91.000 TYR 6 0.840 40.258 5.028 -35.368 -99.200 -91.000 HIS 30 0.900 43.285 19.741 -29.376 -99.200 -91.000 TYR 38 0.840 52.181 7.119 -37.832 -99.200 -91.000 HIS 68 0.900 30.154 11.489 -47.167 -99.200 -91.000 PHE 74 1.000 41.377 4.907 -41.268 -99.200 -91.000 TYR 79 0.840 45.242 -11.975 -34.247 -99.200 -91.000 TYR 83 0.840 47.557 -7.971 -24.747 -99.200 -91.000 PHE 90 1.000 50.622 0.781 -30.304 -99.200 -91.000 HIS 93 0.900 56.396 3.092 -36.632 -99.200 -91.000 TYR 97 0.840 48.489 11.239 -26.903 -99.200 -91.000 PHE 98 1.000 45.508 0.702 -28.803 -99.200 -91.000 PHE 99 1.000 43.312 8.594 -29.227 -99.200 -91.000 TYR 100 0.840 41.549 -2.162 -30.404 -99.200 -91.000 TYR 111 0.840 42.801 -2.391 -17.259 -99.200 -91.000 TYR 122 0.840 59.535 2.276 -23.481 -99.200 -91.000 PHE 139 1.000 30.138 -0.245 -16.719 -99.200 -91.000 PHE 146 1.000 20.102 -0.578 -31.124 -99.200 -91.000 TYR 152 0.840 18.321 -1.789 -43.472 -99.200 -91.000 PHE 175 1.000 8.753 -9.320 -45.863 -99.200 -91.000 HIS 183 0.900 25.437 -14.549 -28.709 -99.200 -91.000 TRP 186 1.040 20.134 -4.592 -26.817 -99.200 -91.000 TRP6 186 1.020 19.038 -3.107 -25.351 -99.200 -91.000 HIS 203 0.900 0.782 -7.928 -38.150 -99.200 -91.000 PHE 207 1.000 11.757 -8.958 -28.785 -99.200 -91.000 PHE 212 1.000 9.779 -20.720 -32.995 -99.200 -91.000 PHE 217 1.000 6.099 -17.845 -35.924 -99.200 -91.000 TYR 228 0.840 -4.578 -7.921 -36.330 -99.200 -91.000 TYR 230 0.840 -0.560 -6.909 -43.066 -99.200 -91.000 TYR 241 0.840 13.420 -24.421 -30.754 -99.200 -91.000 PHE 244 1.000 18.563 -23.695 -38.182 -99.200 -91.000 HIS 260 0.900 -2.605 -18.320 -43.587 -99.200 -91.000 TYR 262 0.840 6.956 -19.383 -47.771 -99.200 -91.000 HIS 263 0.900 7.107 -12.962 -51.480 -99.200 -91.000 TRP 264 1.040 13.367 -15.968 -47.236 -99.200 -91.000 TRP6 264 1.020 12.658 -18.019 -48.153 -99.200 -91.000 TYR 269 0.840 28.437 -8.994 -43.698 -99.200 -91.000 HIS 276 0.900 20.108 3.530 -47.767 -99.200 -91.000 TYR 287 0.840 33.069 14.649 -35.243 -99.200 -91.000 TYR 316 0.840 18.450 10.715 -26.484 -99.200 -91.000 TRP 318 1.040 22.906 13.036 -27.534 -99.200 -91.000 TRP6 318 1.020 25.166 13.138 -28.222 -99.200 -91.000 HIS 338 0.900 11.754 -2.968 -17.721 -99.200 -91.000 TYR 339 0.840 13.807 -1.804 -22.174 -99.200 -91.000 PHE 345 1.000 5.196 -14.906 -30.268 -99.200 -91.000 TYR 354 0.840 17.544 2.112 -24.944 -99.200 -91.000 PHE 364 1.000 17.814 11.518 -45.842 -99.200 -91.000 PHE 367 1.000 22.346 9.734 -51.909 -99.200 -91.000 PHE 390 1.000 55.612 -15.374 -40.339 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k2qA1 ILE 3 HA -0.03 -0.08 -0.20 -0.75 4.18 3.11 3k2qA1 ILE 3 HB -0.13 -0.00 0.16 -0.04 1.89 1.87 3k2qA1 ILE 3 HG12 0.01 -0.03 0.01 -0.04 1.49 1.43 3k2qA1 ILE 3 HG13 -0.01 -0.01 -0.01 -0.04 1.21 1.13 3k2qA1 ILE 3 HG23 -0.03 0.03 -0.07 -0.04 0.93 0.81 3k2qA1 ILE 3 HD13 -0.01 0.01 0.02 -0.04 0.88 0.85 3k2qA1 LYS 4 H 0.04 0.13 0.21 -0.55 8.42 8.25 3k2qA1 LYS 4 HA 0.17 0.32 1.11 -0.75 4.32 5.17 3k2qA1 LYS 4 HB2 0.07 -0.04 0.09 -0.04 1.87 1.94 3k2qA1 LYS 4 HB3 0.09 -0.14 0.00 -0.04 1.79 1.70 3k2qA1 LYS 4 HG2 0.11 0.20 -0.02 -0.04 1.46 1.70 3k2qA1 LYS 4 HG3 0.05 -0.00 -0.20 -0.04 1.46 1.28 3k2qA1 LYS 4 HD2 0.05 -0.07 -0.06 -0.04 1.69 1.57 3k2qA1 LYS 4 HD3 0.06 -0.02 -0.18 -0.04 1.68 1.51 3k2qA1 LYS 4 HE2 0.04 -0.08 -0.05 -0.04 2.99 2.86 3k2qA1 LYS 4 HE3 0.06 0.10 -0.09 -0.04 2.99 3.03 3k2qA1 ASN 5 H 0.09 0.78 0.45 -0.55 8.53 9.30 3k2qA1 ASN 5 HA 0.06 0.01 0.83 -0.75 4.76 4.90 3k2qA1 ASN 5 HB2 0.18 0.12 -0.06 -0.04 2.88 3.09 3k2qA1 ASN 5 HB3 -0.01 0.03 0.18 -0.04 2.79 2.95 3k2qA1 ASN 5 HD21 0.17 -0.15 0.06 -0.04 7.03 7.07 3k2qA1 ASN 5 HD22 0.25 0.71 0.21 -0.04 7.74 8.87 3k2qA1 ALA 6 H 0.05 0.54 0.35 -0.55 8.40 8.80 3k2qA1 ALA 6 HA 0.21 0.20 1.03 -0.75 4.34 5.03 3k2qA1 ALA 6 HB3 0.32 -0.00 -0.05 -0.04 1.41 1.64 3k2qA1 PHE 7 H 0.20 0.71 0.30 -0.55 8.34 9.00 3k2qA1 PHE 7 HA 0.15 0.26 1.06 -0.75 4.62 5.34 3k2qA1 PHE 7 HB2 -0.11 0.04 -0.11 -0.04 3.15 2.94 3k2qA1 PHE 7 HB3 -0.34 0.03 0.13 -0.04 3.06 2.83 3k2qA1 PHE 7 HD2 0.22 -0.01 -0.25 -0.04 7.28 7.20 3k2qA1 PHE 7 HE2 0.12 -0.06 -0.30 -0.04 7.38 7.10 3k2qA1 PHE 7 HZ 0.05 -0.12 -0.14 -0.04 7.32 7.07 3k2qA1 TYR 8 H -0.28 0.84 0.38 -0.55 8.29 8.68 3k2qA1 TYR 8 HA 0.07 0.36 1.04 -0.75 4.56 5.28 3k2qA1 TYR 8 HB2 0.00 0.03 -0.03 -0.04 3.06 3.01 3k2qA1 TYR 8 HB3 -0.23 0.01 0.09 -0.04 2.98 2.81 3k2qA1 TYR 8 HD2 -0.09 0.01 -0.05 -0.04 7.15 6.98 3k2qA1 TYR 8 HE2 0.19 -0.05 -0.09 -0.04 6.85 6.86 3k2qA1 ALA 9 H -0.45 0.56 0.37 -0.55 8.40 8.33 3k2qA1 ALA 9 HA -0.30 0.09 0.77 -0.75 4.34 4.15 3k2qA1 ALA 9 HB3 0.18 -0.01 -0.14 -0.04 1.41 1.40 3k2qA1 GLN 10 H -0.01 0.17 0.25 -0.55 8.47 8.33 3k2qA1 GLN 10 HA -0.12 0.37 1.00 -0.75 4.36 4.86 3k2qA1 GLN 10 HB2 0.05 0.09 0.13 -0.04 2.15 2.37 3k2qA1 GLN 10 HB3 0.01 0.00 0.08 -0.04 2.02 2.06 3k2qA1 GLN 10 HG2 0.05 0.13 0.03 -0.04 2.40 2.57 3k2qA1 GLN 10 HG3 -0.01 -0.05 -0.15 -0.04 2.39 2.14 3k2qA1 GLN 10 HE21 0.08 -0.11 -0.02 -0.04 6.97 6.88 3k2qA1 GLN 10 HE22 0.36 0.12 -0.05 -0.04 7.69 8.08 3k2qA1 SER 11 H -0.09 0.52 0.33 -0.55 8.46 8.68 3k2qA1 SER 11 HA 0.03 0.07 0.87 -0.75 4.49 4.71 3k2qA1 SER 11 HB2 -0.33 0.06 -0.29 -0.04 3.95 3.35 3k2qA1 SER 11 HB3 -0.36 -0.08 -0.04 -0.04 3.93 3.41 3k2qA1 GLY 12 H 0.03 0.52 0.32 -0.55 8.43 8.76 3k2qA1 GLY 12 HA2 0.03 0.00 0.36 -0.51 4.01 3.89 3k2qA1 GLY 12 HA3 -0.00 0.02 0.63 -0.51 4.01 4.14 3k2qA1 GLY 13 H 0.02 0.02 0.18 -0.55 8.43 8.10 3k2qA1 GLY 13 HA2 -0.01 0.03 0.44 -0.51 4.01 3.96 3k2qA1 GLY 13 HA3 0.02 -0.01 0.35 -0.51 4.01 3.86 3k2qA1 VAL 14 H -0.06 0.05 0.14 -0.55 8.24 7.81 3k2qA1 VAL 14 HA -0.02 0.16 0.44 -0.75 4.13 3.95 3k2qA1 VAL 14 HB -0.05 0.00 -0.04 -0.04 2.12 1.99 3k2qA1 VAL 14 HG13 -0.04 -0.00 -0.05 -0.04 0.97 0.84 3k2qA1 VAL 14 HG23 -0.12 0.00 -0.01 -0.04 0.95 0.78 3k2qA1 THR 15 H -0.03 0.23 0.19 -0.55 8.28 8.12 3k2qA1 THR 15 HA -0.03 0.29 0.94 -0.75 4.39 4.84 3k2qA1 THR 15 HB -0.01 0.00 0.07 -0.04 4.32 4.34 3k2qA1 THR 15 HG23 -0.02 -0.29 0.05 -0.04 1.22 0.93 3k2qA1 ALA 16 H -0.04 0.17 0.18 -0.55 8.40 8.17 3k2qA1 ALA 16 HA -0.04 0.05 0.53 -0.75 4.34 4.13 3k2qA1 ALA 16 HB3 -0.05 0.01 -0.21 -0.04 1.41 1.12 3k2qA1 VAL 17 H -0.02 -0.08 -0.19 -0.55 8.24 7.40 3k2qA1 VAL 17 HA -0.02 0.46 0.97 -0.75 4.13 4.79 3k2qA1 VAL 17 HB -0.01 0.07 0.11 -0.04 2.12 2.26 3k2qA1 VAL 17 HG13 -0.03 0.03 -0.19 -0.04 0.97 0.74 3k2qA1 VAL 17 HG23 -0.02 -0.03 -0.22 -0.04 0.95 0.64 3k2qA1 ILE 18 H -0.01 0.11 -0.18 -0.55 8.25 7.62 3k2qA1 ILE 18 HA 0.02 0.12 0.40 -0.75 4.18 3.96 3k2qA1 ILE 18 HB 0.00 -0.06 0.11 -0.04 1.89 1.90 3k2qA1 ILE 18 HG12 0.09 -0.01 -0.03 -0.04 1.49 1.50 3k2qA1 ILE 18 HG13 0.05 0.07 0.10 -0.04 1.21 1.38 3k2qA1 ILE 18 HG23 -0.01 0.06 0.02 -0.04 0.93 0.96 3k2qA1 ILE 18 HD13 0.01 0.02 0.02 -0.04 0.88 0.89 3k2qA1 ASN 19 H -0.02 0.24 -0.35 -0.55 8.53 7.86 3k2qA1 ASN 19 HA -0.00 -0.04 0.54 -0.75 4.76 4.50 3k2qA1 ASN 19 HB2 -0.07 0.32 0.16 -0.04 2.88 3.25 3k2qA1 ASN 19 HB3 -0.10 0.10 0.14 -0.04 2.79 2.89 3k2qA1 ASN 19 HD21 -0.14 -0.26 -0.42 -0.04 7.03 6.17 3k2qA1 ASN 19 HD22 -0.10 0.49 -0.21 -0.04 7.74 7.87 3k2qA1 ALA 20 H 0.00 0.25 -0.39 -0.55 8.40 7.72 3k2qA1 ALA 20 HA 0.06 0.08 0.36 -0.75 4.34 4.08 3k2qA1 ALA 20 HB3 0.05 0.06 0.13 -0.04 1.41 1.61 3k2qA1 SER 21 H 0.02 0.25 -0.23 -0.55 8.46 7.94 3k2qA1 SER 21 HA -0.07 0.35 0.45 -0.75 4.49 4.47 3k2qA1 SER 21 HB2 0.07 0.14 0.17 -0.04 3.95 4.29 3k2qA1 SER 21 HB3 0.03 -0.03 0.01 -0.04 3.93 3.91 3k2qA1 ALA 22 H 0.01 0.33 -0.19 -0.55 8.40 8.01 3k2qA1 ALA 22 HA -0.64 0.02 0.34 -0.75 4.34 3.31 3k2qA1 ALA 22 HB3 0.09 0.04 0.09 -0.04 1.41 1.58 3k2qA1 CYS 23 H -0.05 0.40 -0.52 -0.55 8.50 7.77 3k2qA1 CYS 23 HA -0.04 0.01 0.46 -0.75 4.58 4.26 3k2qA1 CYS 23 HB2 0.02 0.02 0.05 -0.04 2.97 3.02 3k2qA1 CYS 23 HB3 0.15 0.16 0.16 -0.04 2.97 3.40 3k2qA1 GLY 24 H -0.25 0.62 0.01 -0.55 8.43 8.26 3k2qA1 GLY 24 HA2 -1.55 -0.03 0.35 -0.51 4.01 2.27 3k2qA1 GLY 24 HA3 -0.98 0.16 0.41 -0.51 4.01 3.08 3k2qA1 VAL 25 H -0.34 0.51 -0.33 -0.55 8.24 7.53 3k2qA1 VAL 25 HA -0.38 0.20 0.37 -0.75 4.13 3.56 3k2qA1 VAL 25 HB -0.34 -0.00 0.06 -0.04 2.12 1.80 3k2qA1 VAL 25 HG13 -0.64 0.10 0.12 -0.04 0.97 0.50 3k2qA1 VAL 25 HG23 -0.55 -0.02 -0.15 -0.04 0.95 0.18 3k2qA1 ILE 26 H -0.28 0.59 -0.06 -0.55 8.25 7.95 3k2qA1 ILE 26 HA -0.19 0.03 0.36 -0.75 4.18 3.63 3k2qA1 ILE 26 HB -0.11 0.09 0.18 -0.04 1.89 2.01 3k2qA1 ILE 26 HG12 -0.18 -0.05 -0.02 -0.04 1.49 1.20 3k2qA1 ILE 26 HG13 -0.31 0.10 0.07 -0.04 1.21 1.03 3k2qA1 ILE 26 HG23 -0.05 -0.02 -0.16 -0.04 0.93 0.66 3k2qA1 ILE 26 HD13 -0.01 -0.03 -0.05 -0.04 0.88 0.76 3k2qA1 GLN 27 H -0.09 0.72 -0.03 -0.55 8.47 8.52 3k2qA1 GLN 27 HA -0.02 0.02 0.38 -0.75 4.36 3.99 3k2qA1 GLN 27 HB2 0.08 0.06 0.04 -0.04 2.15 2.30 3k2qA1 GLN 27 HB3 0.07 -0.04 -0.03 -0.04 2.02 1.97 3k2qA1 GLN 27 HG2 0.03 -0.07 -0.03 -0.04 2.40 2.29 3k2qA1 GLN 27 HG3 0.06 0.17 0.04 -0.04 2.39 2.61 3k2qA1 GLN 27 HE21 0.03 -0.02 -0.03 -0.04 6.97 6.90 3k2qA1 GLN 27 HE22 0.03 -0.01 -0.10 -0.04 7.69 7.57 3k2qA1 THR 28 H -0.11 0.38 -0.26 -0.55 8.28 7.73 3k2qA1 THR 28 HA 0.03 0.04 0.44 -0.75 4.39 4.14 3k2qA1 THR 28 HB 0.01 -0.04 0.05 -0.04 4.32 4.30 3k2qA1 THR 28 HG23 -0.10 0.07 0.11 -0.04 1.22 1.27 3k2qA1 ALA 29 H -0.13 0.39 -0.30 -0.55 8.40 7.82 3k2qA1 ALA 29 HA -0.07 0.05 0.37 -0.75 4.34 3.93 3k2qA1 ALA 29 HB3 -0.14 0.03 0.05 -0.04 1.41 1.32 3k2qA1 ARG 30 H -0.04 0.40 -0.27 -0.55 8.46 7.99 3k2qA1 ARG 30 HA -0.02 0.08 0.43 -0.75 4.34 4.07 3k2qA1 ARG 30 HB2 -0.02 0.16 0.12 -0.04 1.90 2.11 3k2qA1 ARG 30 HB3 -0.02 -0.09 0.11 -0.04 1.80 1.75 3k2qA1 ARG 30 HG2 -0.04 -0.03 0.04 -0.04 1.67 1.61 3k2qA1 ARG 30 HG3 -0.05 0.20 0.06 -0.04 1.67 1.84 3k2qA1 ARG 30 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.10 3k2qA1 ARG 30 HD3 -0.02 -0.05 0.03 -0.04 3.22 3.14 3k2qA1 LYS 31 H 0.02 0.33 -0.74 -0.55 8.42 7.48 3k2qA1 LYS 31 HA -0.10 0.04 0.63 -0.75 4.32 4.14 3k2qA1 LYS 31 HB2 0.00 0.20 0.15 -0.04 1.87 2.18 3k2qA1 LYS 31 HB3 -0.23 -0.10 0.20 -0.04 1.79 1.62 3k2qA1 LYS 31 HG2 -0.05 -0.07 0.01 -0.04 1.46 1.31 3k2qA1 LYS 31 HG3 -0.01 0.26 0.01 -0.04 1.46 1.68 3k2qA1 LYS 31 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 3k2qA1 LYS 31 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.58 3k2qA1 LYS 31 HE2 0.00 -0.04 -0.04 -0.04 2.99 2.88 3k2qA1 LYS 31 HE3 0.03 0.02 -0.14 -0.04 2.99 2.86 3k2qA1 HIS 32 H 0.03 0.38 -0.56 -0.55 8.41 7.72 3k2qA1 HIS 32 HA -0.02 0.07 0.70 -0.75 4.63 4.63 3k2qA1 HIS 32 HB2 -0.06 0.12 0.13 -0.04 3.26 3.42 3k2qA1 HIS 32 HB3 -0.03 -0.11 0.20 -0.04 3.20 3.22 3k2qA1 HIS 32 HD2 -0.01 -0.06 0.03 -0.04 6.97 6.88 3k2qA1 HIS 32 HE1 -0.03 -0.10 -0.05 -0.04 7.75 7.53 3k2qA1 PRO 33 HA 0.02 0.39 0.50 -0.51 4.44 4.83 3k2qA1 PRO 33 HB2 0.00 -0.03 0.05 -0.04 2.28 2.26 3k2qA1 PRO 33 HB3 -0.01 0.05 0.16 -0.04 2.02 2.19 3k2qA1 PRO 33 HG2 -0.01 -0.03 -0.02 -0.04 2.03 1.93 3k2qA1 PRO 33 HG3 -0.02 0.01 0.05 -0.04 2.03 2.03 3k2qA1 PRO 33 HD2 -0.06 0.11 -0.16 -0.04 3.68 3.52 3k2qA1 PRO 33 HD3 -0.03 0.38 0.02 -0.04 3.65 3.98 3k2qA1 ASP 34 H 0.04 0.03 -0.67 -0.55 8.40 7.26 3k2qA1 ASP 34 HA 0.03 0.14 0.64 -0.75 4.63 4.69 3k2qA1 ASP 34 HB2 0.03 -0.00 0.12 -0.04 2.71 2.82 3k2qA1 ASP 34 HB3 0.02 -0.05 0.01 -0.04 2.70 2.63 3k2qA1 GLN 35 H 0.07 0.55 -0.01 -0.55 8.47 8.53 3k2qA1 GLN 35 HA 0.08 0.15 0.91 -0.75 4.36 4.75 3k2qA1 GLN 35 HB2 0.04 0.05 0.11 -0.04 2.15 2.30 3k2qA1 GLN 35 HB3 0.06 0.01 0.08 -0.04 2.02 2.13 3k2qA1 GLN 35 HG2 0.07 0.07 -0.09 -0.04 2.40 2.41 3k2qA1 GLN 35 HG3 0.09 -0.14 -0.25 -0.04 2.39 2.05 3k2qA1 GLN 35 HE21 0.06 -0.03 -0.02 -0.04 6.97 6.94 3k2qA1 GLN 35 HE22 0.22 -0.05 -0.02 -0.04 7.69 7.81 3k2qA1 ILE 36 H 0.04 0.40 0.23 -0.55 8.25 8.37 3k2qA1 ILE 36 HA 0.13 0.37 1.06 -0.75 4.18 4.99 3k2qA1 ILE 36 HB -0.04 0.05 0.07 -0.04 1.89 1.93 3k2qA1 ILE 36 HG12 -0.48 0.14 -0.14 -0.04 1.49 0.97 3k2qA1 ILE 36 HG13 -0.21 -0.09 -0.30 -0.04 1.21 0.57 3k2qA1 ILE 36 HG23 0.01 0.02 -0.22 -0.04 0.93 0.69 3k2qA1 ILE 36 HD13 -0.34 -0.03 -0.08 -0.04 0.88 0.39 3k2qA1 GLY 37 H 0.08 0.78 0.12 -0.55 8.43 8.86 3k2qA1 GLY 37 HA2 0.01 0.14 0.60 -0.51 4.01 4.25 3k2qA1 GLY 37 HA3 0.01 -0.10 0.34 -0.51 4.01 3.75 3k2qA1 LYS 38 H -0.09 0.09 0.14 -0.55 8.42 8.01 3k2qA1 LYS 38 HA -0.14 0.12 0.57 -0.75 4.32 4.11 3k2qA1 LYS 38 HB2 -0.51 0.04 0.09 -0.04 1.87 1.46 3k2qA1 LYS 38 HB3 -0.44 -0.09 0.00 -0.04 1.79 1.22 3k2qA1 LYS 38 HG2 -0.08 0.02 0.01 -0.04 1.46 1.38 3k2qA1 LYS 38 HG3 -0.06 0.02 0.06 -0.04 1.46 1.44 3k2qA1 LYS 38 HD2 0.04 0.06 0.01 -0.04 1.69 1.75 3k2qA1 LYS 38 HD3 -0.03 -0.10 -0.00 -0.04 1.68 1.50 3k2qA1 LYS 38 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 3k2qA1 LYS 38 HE3 0.04 0.04 0.00 -0.04 2.99 3.03 3k2qA1 VAL 39 H -0.18 0.11 0.12 -0.55 8.24 7.74 3k2qA1 VAL 39 HA -0.08 0.19 0.86 -0.75 4.13 4.35 3k2qA1 VAL 39 HB -0.11 -0.08 0.12 -0.04 2.12 2.00 3k2qA1 VAL 39 HG13 -0.09 -0.02 -0.24 -0.04 0.97 0.58 3k2qA1 VAL 39 HG23 -0.07 0.05 -0.09 -0.04 0.95 0.79 3k2qA1 TYR 40 H 0.02 0.93 0.37 -0.55 8.29 9.05 3k2qA1 TYR 40 HA -0.05 0.20 0.97 -0.75 4.56 4.93 3k2qA1 TYR 40 HB2 0.15 0.09 0.12 -0.04 3.06 3.39 3k2qA1 TYR 40 HB3 0.07 -0.07 -0.06 -0.04 2.98 2.88 3k2qA1 TYR 40 HD2 0.03 0.07 -0.17 -0.04 7.15 7.04 3k2qA1 TYR 40 HE2 0.05 0.07 -0.04 -0.04 6.85 6.89 3k2qA1 ALA 41 H -0.03 0.59 0.39 -0.55 8.40 8.81 3k2qA1 ALA 41 HA -0.40 0.37 1.13 -0.75 4.34 4.68 3k2qA1 ALA 41 HB3 -0.75 -0.02 0.02 -0.04 1.41 0.61 3k2qA1 GLY 42 H -0.50 0.56 0.33 -0.55 8.43 8.27 3k2qA1 GLY 42 HA2 0.21 0.10 0.51 -0.51 4.01 4.32 3k2qA1 GLY 42 HA3 0.17 0.00 0.27 -0.51 4.01 3.94 3k2qA1 ARG 43 H 0.07 0.51 0.30 -0.55 8.46 8.78 3k2qA1 ARG 43 HA 0.09 0.14 0.52 -0.75 4.34 4.34 3k2qA1 ARG 43 HB2 0.03 0.14 0.11 -0.04 1.90 2.14 3k2qA1 ARG 43 HB3 0.02 -0.07 0.10 -0.04 1.80 1.81 3k2qA1 ARG 43 HG2 0.07 0.07 0.09 -0.04 1.67 1.85 3k2qA1 ARG 43 HG3 0.04 0.02 -0.03 -0.04 1.67 1.67 3k2qA1 ARG 43 HD2 0.01 -0.05 -0.15 -0.04 3.22 2.99 3k2qA1 ARG 43 HD3 0.03 -0.02 -0.06 -0.04 3.22 3.13 3k2qA1 ASN 44 H 0.09 0.71 0.33 -0.55 8.53 9.11 3k2qA1 ASN 44 HA 0.05 -0.16 0.04 -0.75 4.76 3.95 3k2qA1 ASN 44 HB2 0.01 0.21 -0.20 -0.04 2.88 2.87 3k2qA1 ASN 44 HB3 0.02 -0.08 0.14 -0.04 2.79 2.82 3k2qA1 ASN 44 HD21 0.01 0.01 -0.04 -0.04 7.03 6.97 3k2qA1 ASN 44 HD22 -0.00 0.01 -0.11 -0.04 7.74 7.60 3k2qA1 GLY 45 H 0.09 0.45 -0.29 -0.55 8.43 8.13 3k2qA1 GLY 45 HA2 0.14 0.10 0.38 -0.51 4.01 4.13 3k2qA1 GLY 45 HA3 0.13 -0.00 0.59 -0.51 4.01 4.22 3k2qA1 ILE 46 H 0.24 0.21 0.12 -0.55 8.25 8.27 3k2qA1 ILE 46 HA 0.21 0.11 0.34 -0.75 4.18 4.08 3k2qA1 ILE 46 HB -0.00 0.02 -0.11 -0.04 1.89 1.76 3k2qA1 ILE 46 HG12 0.36 -0.00 0.07 -0.04 1.49 1.88 3k2qA1 ILE 46 HG13 0.19 -0.08 -0.01 -0.04 1.21 1.28 3k2qA1 ILE 46 HG23 -0.08 0.03 -0.07 -0.04 0.93 0.77 3k2qA1 ILE 46 HD13 0.22 0.05 -0.10 -0.04 0.88 1.01 3k2qA1 ILE 47 H 0.03 0.15 -0.43 -0.55 8.25 7.44 3k2qA1 ILE 47 HA -0.22 -0.00 0.31 -0.75 4.18 3.51 3k2qA1 ILE 47 HB -0.06 0.26 -0.08 -0.04 1.89 1.98 3k2qA1 ILE 47 HG12 -0.07 -0.08 0.04 -0.04 1.49 1.34 3k2qA1 ILE 47 HG13 -0.15 0.01 0.03 -0.04 1.21 1.06 3k2qA1 ILE 47 HG23 -0.17 0.00 -0.11 -0.04 0.93 0.61 3k2qA1 ILE 47 HD13 -0.82 -0.02 -0.02 -0.04 0.88 -0.03 3k2qA1 GLY 48 H 0.04 0.39 -0.73 -0.55 8.43 7.58 3k2qA1 GLY 48 HA2 -0.01 0.03 0.29 -0.51 4.01 3.81 3k2qA1 GLY 48 HA3 0.08 0.04 0.23 -0.51 4.01 3.84 3k2qA1 ALA 49 H 0.05 0.12 -0.25 -0.55 8.40 7.77 3k2qA1 ALA 49 HA -0.20 0.07 0.33 -0.75 4.34 3.78 3k2qA1 ALA 49 HB3 -0.58 0.02 -0.00 -0.04 1.41 0.80 3k2qA1 LEU 50 H -0.17 0.58 -0.15 -0.55 8.37 8.08 3k2qA1 LEU 50 HA -0.20 0.04 0.26 -0.75 4.35 3.69 3k2qA1 LEU 50 HB2 -0.17 0.03 0.11 -0.04 1.64 1.57 3k2qA1 LEU 50 HB3 -0.16 0.01 -0.13 -0.04 1.64 1.31 3k2qA1 LEU 50 HG -0.10 0.02 -0.06 -0.04 1.64 1.46 3k2qA1 LEU 50 HD13 -0.19 0.00 -0.11 -0.04 0.93 0.59 3k2qA1 LEU 50 HD23 -0.08 -0.05 -0.12 -0.04 0.89 0.60 3k2qA1 LYS 51 H -0.13 0.66 -0.20 -0.55 8.42 8.20 3k2qA1 LYS 51 HA -0.13 0.15 0.52 -0.75 4.32 4.11 3k2qA1 LYS 51 HB2 -0.10 0.02 -0.03 -0.04 1.87 1.72 3k2qA1 LYS 51 HB3 -0.12 -0.05 0.08 -0.04 1.79 1.66 3k2qA1 LYS 51 HG2 -0.18 0.04 -0.03 -0.04 1.46 1.24 3k2qA1 LYS 51 HG3 -0.16 -0.02 -0.06 -0.04 1.46 1.17 3k2qA1 LYS 51 HD2 -0.16 -0.12 -0.05 -0.04 1.69 1.33 3k2qA1 LYS 51 HD3 -0.12 0.02 -0.12 -0.04 1.68 1.43 3k2qA1 LYS 51 HE2 -0.12 0.05 -0.03 -0.04 2.99 2.85 3k2qA1 LYS 51 HE3 -0.17 -0.02 -0.01 -0.04 2.99 2.75 3k2qA1 GLU 52 H -0.12 0.29 -0.87 -0.55 8.60 7.35 3k2qA1 GLU 52 HA -0.11 0.06 0.25 -0.75 4.29 3.74 3k2qA1 GLU 52 HB2 -0.07 0.04 -0.16 -0.04 2.09 1.86 3k2qA1 GLU 52 HB3 -0.06 0.07 0.07 -0.04 1.99 2.03 3k2qA1 GLU 52 HG2 -0.01 -0.01 0.13 -0.04 2.34 2.41 3k2qA1 GLU 52 HG3 0.02 0.08 0.03 -0.04 2.34 2.43 3k2qA1 GLU 53 H -0.05 0.81 -0.07 -0.55 8.60 8.74 3k2qA1 GLU 53 HA -0.05 0.17 0.82 -0.75 4.29 4.47 3k2qA1 GLU 53 HB2 -0.02 -0.10 0.19 -0.04 2.09 2.13 3k2qA1 GLU 53 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.95 3k2qA1 GLU 53 HG2 -0.05 0.08 -0.14 -0.04 2.34 2.20 3k2qA1 GLU 53 HG3 -0.06 0.02 -0.30 -0.04 2.34 1.96 3k2qA1 LEU 54 H -0.11 0.29 -0.11 -0.55 8.37 7.88 3k2qA1 LEU 54 HA 0.02 0.17 0.85 -0.75 4.35 4.64 3k2qA1 LEU 54 HB2 -0.41 0.03 0.00 -0.04 1.64 1.22 3k2qA1 LEU 54 HB3 -0.38 0.01 -0.15 -0.04 1.64 1.07 3k2qA1 LEU 54 HG 0.12 -0.03 -0.23 -0.04 1.64 1.46 3k2qA1 LEU 54 HD13 -0.11 0.01 -0.45 -0.04 0.93 0.34 3k2qA1 LEU 54 HD23 -0.76 0.03 -0.14 -0.04 0.89 -0.02 3k2qA1 ILE 55 H 0.01 0.82 0.33 -0.55 8.25 8.86 3k2qA1 ILE 55 HA 0.04 0.31 0.61 -0.75 4.18 4.38 3k2qA1 ILE 55 HB -0.06 -0.06 0.16 -0.04 1.89 1.90 3k2qA1 ILE 55 HG12 0.06 0.10 -0.26 -0.04 1.49 1.34 3k2qA1 ILE 55 HG13 0.04 0.02 -0.11 -0.04 1.21 1.12 3k2qA1 ILE 55 HG23 0.08 -0.04 -0.29 -0.04 0.93 0.64 3k2qA1 ILE 55 HD13 0.16 -0.02 -0.07 -0.04 0.88 0.91 3k2qA1 ASP 56 H 0.09 0.75 0.23 -0.55 8.40 8.92 3k2qA1 ASP 56 HA 0.29 0.14 0.66 -0.75 4.63 4.97 3k2qA1 ASP 56 HB2 0.20 0.09 0.01 -0.04 2.71 2.97 3k2qA1 ASP 56 HB3 0.10 0.00 0.17 -0.04 2.70 2.93 3k2qA1 THR 57 H -0.01 0.62 0.29 -0.55 8.28 8.63 3k2qA1 THR 57 HA 0.04 -0.01 0.48 -0.75 4.39 4.15 3k2qA1 THR 57 HB 0.02 -0.06 0.12 -0.04 4.32 4.36 3k2qA1 THR 57 HG23 -0.22 0.02 -0.03 -0.04 1.22 0.95 3k2qA1 SER 58 H -0.02 0.06 -0.42 -0.55 8.46 7.53 3k2qA1 SER 58 HA -0.03 0.20 0.60 -0.75 4.49 4.51 3k2qA1 SER 58 HB2 -0.03 0.08 0.09 -0.04 3.95 4.05 3k2qA1 SER 58 HB3 -0.08 -0.07 0.11 -0.04 3.93 3.84 3k2qA1 LEU 59 H 0.03 0.25 -0.23 -0.55 8.37 7.87 3k2qA1 LEU 59 HA 0.02 0.12 0.41 -0.75 4.35 4.14 3k2qA1 LEU 59 HB2 0.04 -0.01 0.04 -0.04 1.64 1.67 3k2qA1 LEU 59 HB3 0.03 -0.02 0.15 -0.04 1.64 1.75 3k2qA1 LEU 59 HG 0.05 -0.03 0.06 -0.04 1.64 1.68 3k2qA1 LEU 59 HD13 0.05 -0.01 0.02 -0.04 0.93 0.95 3k2qA1 LEU 59 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 3k2qA1 GLU 60 H 0.02 0.24 -0.87 -0.55 8.60 7.45 3k2qA1 GLU 60 HA 0.03 0.02 0.78 -0.75 4.29 4.36 3k2qA1 GLU 60 HB2 0.05 0.04 0.08 -0.04 2.09 2.21 3k2qA1 GLU 60 HB3 0.03 0.09 -0.03 -0.04 1.99 2.03 3k2qA1 GLU 60 HG2 0.07 0.02 -0.03 -0.04 2.34 2.36 3k2qA1 GLU 60 HG3 0.03 0.03 0.06 -0.04 2.34 2.42 3k2qA1 SER 61 H 0.01 0.08 0.18 -0.55 8.46 8.18 3k2qA1 SER 61 HA 0.01 0.19 0.46 -0.75 4.49 4.38 3k2qA1 SER 61 HB2 0.01 -0.04 0.15 -0.04 3.95 4.03 3k2qA1 SER 61 HB3 0.01 0.12 0.15 -0.04 3.93 4.18 3k2qA1 ASP 62 H 0.00 0.19 0.18 -0.55 8.40 8.23 3k2qA1 ASP 62 HA 0.00 0.15 0.36 -0.75 4.63 4.39 3k2qA1 ASP 62 HB2 0.00 -0.05 0.14 -0.04 2.71 2.76 3k2qA1 ASP 62 HB3 0.00 0.04 -0.00 -0.04 2.70 2.70 3k2qA1 ASP 63 H 0.01 0.04 -0.24 -0.55 8.40 7.67 3k2qA1 ASP 63 HA 0.01 0.11 0.39 -0.75 4.63 4.39 3k2qA1 ASP 63 HB2 0.01 -0.07 0.08 -0.04 2.71 2.69 3k2qA1 ASP 63 HB3 0.02 0.09 -0.05 -0.04 2.70 2.72 3k2qA1 ALA 64 H 0.01 0.04 -0.16 -0.55 8.40 7.74 3k2qA1 ALA 64 HA -0.01 0.18 0.33 -0.75 4.34 4.08 3k2qA1 ALA 64 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 3k2qA1 ILE 65 H 0.00 0.49 -0.28 -0.55 8.25 7.91 3k2qA1 ILE 65 HA -0.00 -0.04 0.31 -0.75 4.18 3.70 3k2qA1 ILE 65 HB 0.01 0.13 0.05 -0.04 1.89 2.04 3k2qA1 ILE 65 HG12 0.01 0.13 -0.13 -0.04 1.49 1.46 3k2qA1 ILE 65 HG13 0.00 0.07 -0.09 -0.04 1.21 1.15 3k2qA1 ILE 65 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.77 3k2qA1 ILE 65 HD13 0.05 -0.02 -0.04 -0.04 0.88 0.82 3k2qA1 GLN 66 H 0.00 0.48 -0.28 -0.55 8.47 8.12 3k2qA1 GLN 66 HA 0.02 -0.01 0.40 -0.75 4.36 4.02 3k2qA1 GLN 66 HB2 0.01 -0.00 0.11 -0.04 2.15 2.23 3k2qA1 GLN 66 HB3 0.02 0.15 0.20 -0.04 2.02 2.34 3k2qA1 GLN 66 HG2 0.03 -0.05 -0.03 -0.04 2.40 2.30 3k2qA1 GLN 66 HG3 0.06 0.00 -0.25 -0.04 2.39 2.16 3k2qA1 GLN 66 HE21 -0.03 -0.01 -0.00 -0.04 6.97 6.88 3k2qA1 GLN 66 HE22 0.03 0.00 -0.03 -0.04 7.69 7.65 3k2qA1 ALA 67 H -0.04 0.52 -0.24 -0.55 8.40 8.10 3k2qA1 ALA 67 HA -0.23 0.01 0.32 -0.75 4.34 3.69 3k2qA1 ALA 67 HB3 -0.12 0.03 -0.01 -0.04 1.41 1.27 3k2qA1 LEU 68 H -0.11 0.43 -0.45 -0.55 8.37 7.69 3k2qA1 LEU 68 HA -0.18 -0.08 0.31 -0.75 4.35 3.65 3k2qA1 LEU 68 HB2 -0.05 0.26 0.11 -0.04 1.64 1.93 3k2qA1 LEU 68 HB3 -0.08 0.05 0.03 -0.04 1.64 1.60 3k2qA1 LEU 68 HG -0.07 0.13 0.06 -0.04 1.64 1.71 3k2qA1 LEU 68 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.83 3k2qA1 LEU 68 HD23 -0.21 -0.06 -0.01 -0.04 0.89 0.57 3k2qA1 ILE 69 H -0.08 0.44 -0.45 -0.55 8.25 7.61 3k2qA1 ILE 69 HA -0.00 -0.02 0.44 -0.75 4.18 3.85 3k2qA1 ILE 69 HB 0.04 -0.08 0.15 -0.04 1.89 1.96 3k2qA1 ILE 69 HG12 0.05 0.25 0.01 -0.04 1.49 1.76 3k2qA1 ILE 69 HG13 0.08 0.02 -0.42 -0.04 1.21 0.85 3k2qA1 ILE 69 HG23 0.06 0.03 0.05 -0.04 0.93 1.04 3k2qA1 ILE 69 HD13 -0.02 -0.03 -0.03 -0.04 0.88 0.76 3k2qA1 HIS 70 H -0.33 0.58 -0.27 -0.55 8.41 7.84 3k2qA1 HIS 70 HA -0.02 0.18 0.89 -0.75 4.63 4.93 3k2qA1 HIS 70 HB2 -0.02 -0.05 0.24 -0.04 3.26 3.39 3k2qA1 HIS 70 HB3 -0.01 -0.02 -0.08 -0.04 3.20 3.04 3k2qA1 HIS 70 HD2 -0.02 -0.02 -0.03 -0.04 6.97 6.86 3k2qA1 HIS 70 HE1 -0.05 -0.14 -0.38 -0.04 7.75 7.14 3k2qA1 THR 71 H -0.12 0.30 -0.14 -0.55 8.28 7.77 3k2qA1 THR 71 HA -0.03 0.23 0.94 -0.75 4.39 4.77 3k2qA1 THR 71 HB -0.13 -0.02 0.12 -0.04 4.32 4.24 3k2qA1 THR 71 HG23 -0.25 0.10 -0.00 -0.04 1.22 1.03 3k2qA1 PRO 72 HA -0.04 0.18 0.66 -0.51 4.44 4.73 3k2qA1 PRO 72 HB2 -0.04 -0.09 0.16 -0.04 2.28 2.26 3k2qA1 PRO 72 HB3 -0.02 -0.05 0.19 -0.04 2.02 2.10 3k2qA1 PRO 72 HG2 -0.04 -0.03 0.01 -0.04 2.03 1.94 3k2qA1 PRO 72 HG3 -0.01 0.10 0.16 -0.04 2.03 2.23 3k2qA1 PRO 72 HD2 -0.03 0.11 0.24 -0.04 3.68 3.96 3k2qA1 PRO 72 HD3 -0.01 0.17 0.14 -0.04 3.65 3.91 3k2qA1 GLY 73 H -0.06 0.18 0.12 -0.55 8.43 8.14 3k2qA1 GLY 73 HA2 -0.07 -0.09 0.30 -0.51 4.01 3.64 3k2qA1 GLY 73 HA3 -0.07 0.12 0.43 -0.51 4.01 3.98 3k2qA1 GLY 74 H -0.07 0.19 0.10 -0.55 8.43 8.10 3k2qA1 GLY 74 HA2 -0.05 0.18 0.85 -0.51 4.01 4.48 3k2qA1 GLY 74 HA3 -0.03 -0.02 0.27 -0.51 4.01 3.72 3k2qA1 ALA 75 H -0.25 0.25 0.03 -0.55 8.40 7.89 3k2qA1 ALA 75 HA -0.23 0.11 0.32 -0.75 4.34 3.79 3k2qA1 ALA 75 HB3 -0.64 0.03 0.04 -0.04 1.41 0.80 3k2qA1 PHE 76 H -0.22 -0.01 -0.31 -0.55 8.34 7.25 3k2qA1 PHE 76 HA 0.02 0.22 0.80 -0.75 4.62 4.91 3k2qA1 PHE 76 HB2 0.04 0.04 0.01 -0.04 3.15 3.21 3k2qA1 PHE 76 HB3 0.04 0.05 0.01 -0.04 3.06 3.11 3k2qA1 PHE 76 HD2 0.13 0.02 -0.10 -0.04 7.28 7.29 3k2qA1 PHE 76 HE2 0.05 0.00 -0.08 -0.04 7.38 7.31 3k2qA1 PHE 76 HZ -0.04 0.07 -0.08 -0.04 7.32 7.23 3k2qA1 GLY 77 H 0.01 0.11 -0.31 -0.55 8.43 7.70 3k2qA1 GLY 77 HA2 0.01 0.05 0.40 -0.51 4.01 3.96 3k2qA1 GLY 77 HA3 0.05 0.16 0.79 -0.51 4.01 4.50 3k2qA1 SER 78 H 0.02 0.30 0.22 -0.55 8.46 8.45 3k2qA1 SER 78 HA 0.06 0.15 0.39 -0.75 4.49 4.35 3k2qA1 SER 78 HB2 0.03 -0.02 -0.26 -0.04 3.95 3.66 3k2qA1 SER 78 HB3 0.01 -0.03 -0.10 -0.04 3.93 3.76 3k2qA1 CYS 79 H 0.07 0.30 0.20 -0.55 8.50 8.52 3k2qA1 CYS 79 HA 0.05 0.15 0.60 -0.75 4.58 4.63 3k2qA1 CYS 79 HB2 0.08 -0.11 0.21 -0.04 2.97 3.10 3k2qA1 CYS 79 HB3 0.05 0.35 -0.08 -0.04 2.97 3.25 3k2qA1 ARG 80 H 0.10 0.22 0.16 -0.55 8.46 8.38 3k2qA1 ARG 80 HA 0.08 0.12 0.93 -0.75 4.34 4.72 3k2qA1 ARG 80 HB2 0.07 0.01 0.03 -0.04 1.90 1.96 3k2qA1 ARG 80 HB3 0.07 0.06 0.07 -0.04 1.80 1.96 3k2qA1 ARG 80 HG2 0.05 0.04 0.08 -0.04 1.67 1.81 3k2qA1 ARG 80 HG3 0.05 -0.03 0.14 -0.04 1.67 1.79 3k2qA1 ARG 80 HD2 0.06 0.03 -0.08 -0.04 3.22 3.19 3k2qA1 ARG 80 HD3 0.06 0.05 0.01 -0.04 3.22 3.30 3k2qA1 TYR 81 H 0.22 0.01 -0.12 -0.55 8.29 7.85 3k2qA1 TYR 81 HA 0.04 0.03 0.39 -0.75 4.56 4.26 3k2qA1 TYR 81 HB2 0.03 -0.01 0.11 -0.04 3.06 3.15 3k2qA1 TYR 81 HB3 0.05 -0.00 0.02 -0.04 2.98 3.00 3k2qA1 TYR 81 HD2 0.01 0.02 -0.09 -0.04 7.15 7.05 3k2qA1 TYR 81 HE2 -0.01 0.03 -0.02 -0.04 6.85 6.80 3k2qA1 LYS 82 H -0.33 0.10 0.11 -0.55 8.42 7.74 3k2qA1 LYS 82 HA 0.00 0.22 0.68 -0.75 4.32 4.47 3k2qA1 LYS 82 HB2 -0.07 0.03 0.08 -0.04 1.87 1.87 3k2qA1 LYS 82 HB3 -0.01 0.02 0.05 -0.04 1.79 1.81 3k2qA1 LYS 82 HG2 0.04 -0.03 -0.15 -0.04 1.46 1.28 3k2qA1 LYS 82 HG3 0.02 0.25 -0.24 -0.04 1.46 1.44 3k2qA1 LYS 82 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 3k2qA1 LYS 82 HD3 0.03 -0.08 -0.01 -0.04 1.68 1.58 3k2qA1 LYS 82 HE2 0.01 0.05 0.03 -0.04 2.99 3.04 3k2qA1 LYS 82 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 3k2qA1 ARG 91 HA 0.01 0.10 0.22 -0.75 4.34 3.91 3k2qA1 ARG 91 HB2 0.02 0.07 -0.03 -0.04 1.90 1.92 3k2qA1 ARG 91 HB3 0.02 0.00 0.07 -0.04 1.80 1.85 3k2qA1 ARG 91 HG2 0.07 0.01 0.16 -0.04 1.67 1.87 3k2qA1 ARG 91 HG3 0.05 -0.20 0.27 -0.04 1.67 1.75 3k2qA1 ARG 91 HD2 0.04 0.03 0.02 -0.04 3.22 3.28 3k2qA1 ARG 91 HD3 0.04 0.02 0.03 -0.04 3.22 3.26 3k2qA1 GLU 92 H 0.04 0.17 0.35 -0.55 8.60 8.62 3k2qA1 GLU 92 HA -0.06 0.16 0.43 -0.75 4.29 4.06 3k2qA1 GLU 92 HB2 -0.12 -0.02 -3.50 -0.04 2.09 -1.58 3k2qA1 GLU 92 HB3 -0.11 0.02 -0.24 -0.04 1.99 1.62 3k2qA1 GLU 92 HG2 0.04 0.06 -0.00 -0.04 2.34 2.40 3k2qA1 GLU 92 HG3 0.03 0.01 0.23 -0.04 2.34 2.56 3k2qA1 TYR 93 H 0.12 0.13 0.16 -0.55 8.29 8.14 3k2qA1 TYR 93 HA -0.08 0.09 0.35 -0.75 4.56 4.17 3k2qA1 TYR 93 HB2 -0.02 0.03 0.11 -0.04 3.06 3.14 3k2qA1 TYR 93 HB3 -0.03 0.08 -0.05 -0.04 2.98 2.93 3k2qA1 TYR 93 HD2 0.00 0.01 0.07 -0.04 7.15 7.18 3k2qA1 TYR 93 HE2 0.05 0.07 0.04 -0.04 6.85 6.96 3k2qA1 GLU 94 H 0.06 0.14 -0.42 -0.55 8.60 7.84 3k2qA1 GLU 94 HA -0.00 0.10 0.40 -0.75 4.29 4.03 3k2qA1 GLU 94 HB2 0.02 0.01 0.05 -0.04 2.09 2.13 3k2qA1 GLU 94 HB3 0.00 0.04 0.09 -0.04 1.99 2.08 3k2qA1 GLU 94 HG2 -0.03 0.01 -0.26 -0.04 2.34 2.02 3k2qA1 GLU 94 HG3 -0.01 0.01 0.00 -0.04 2.34 2.30 3k2qA1 ARG 95 H -0.08 0.56 -0.35 -0.55 8.46 8.04 3k2qA1 ARG 95 HA -0.12 0.03 0.44 -0.75 4.34 3.94 3k2qA1 ARG 95 HB2 -0.08 -0.01 0.11 -0.04 1.90 1.89 3k2qA1 ARG 95 HB3 -0.12 0.03 0.20 -0.04 1.80 1.87 3k2qA1 ARG 95 HG2 -0.12 -0.01 -0.00 -0.04 1.67 1.49 3k2qA1 ARG 95 HG3 -0.21 -0.03 -0.30 -0.04 1.67 1.09 3k2qA1 ARG 95 HD2 -0.14 -0.11 0.08 -0.04 3.22 3.01 3k2qA1 ARG 95 HD3 -0.08 -0.03 0.04 -0.04 3.22 3.11 3k2qA1 LEU 96 H -0.24 0.33 -0.43 -0.55 8.37 7.47 3k2qA1 LEU 96 HA -0.72 0.03 0.30 -0.75 4.35 3.21 3k2qA1 LEU 96 HB2 -0.32 0.14 0.11 -0.04 1.64 1.53 3k2qA1 LEU 96 HB3 -0.79 -0.01 -0.10 -0.04 1.64 0.70 3k2qA1 LEU 96 HG -0.36 0.16 -0.07 -0.04 1.64 1.33 3k2qA1 LEU 96 HD13 -0.33 -0.03 -0.10 -0.04 0.93 0.42 3k2qA1 LEU 96 HD23 -0.62 -0.01 -0.12 -0.04 0.89 0.09 3k2qA1 ILE 97 H -0.21 0.34 -0.28 -0.55 8.25 7.54 3k2qA1 ILE 97 HA -0.09 0.09 0.47 -0.75 4.18 3.89 3k2qA1 ILE 97 HB -0.04 0.07 0.07 -0.04 1.89 1.95 3k2qA1 ILE 97 HG12 0.06 0.05 -0.03 -0.04 1.49 1.52 3k2qA1 ILE 97 HG13 -0.04 -0.01 0.00 -0.04 1.21 1.12 3k2qA1 ILE 97 HG23 0.02 0.02 -0.09 -0.04 0.93 0.84 3k2qA1 ILE 97 HD13 0.05 0.00 -0.15 -0.04 0.88 0.73 3k2qA1 GLU 98 H -0.17 0.39 -0.23 -0.55 8.60 8.04 3k2qA1 GLU 98 HA -0.14 0.06 0.40 -0.75 4.29 3.86 3k2qA1 GLU 98 HB2 -0.13 0.06 0.17 -0.04 2.09 2.15 3k2qA1 GLU 98 HB3 -0.10 -0.05 -0.00 -0.04 1.99 1.79 3k2qA1 GLU 98 HG2 -0.07 -0.02 0.02 -0.04 2.34 2.23 3k2qA1 GLU 98 HG3 -0.07 0.17 0.06 -0.04 2.34 2.46 3k2qA1 VAL 99 H -0.29 0.47 -0.27 -0.55 8.24 7.60 3k2qA1 VAL 99 HA -0.08 0.05 0.50 -0.75 4.13 3.85 3k2qA1 VAL 99 HB -0.08 -0.08 0.04 -0.04 2.12 1.96 3k2qA1 VAL 99 HG13 -0.17 0.10 0.03 -0.04 0.97 0.88 3k2qA1 VAL 99 HG23 -0.51 0.05 -0.10 -0.04 0.95 0.35 3k2qA1 PHE 100 H -0.27 0.36 -0.28 -0.55 8.34 7.59 3k2qA1 PHE 100 HA -0.12 0.01 0.40 -0.75 4.62 4.15 3k2qA1 PHE 100 HB2 -0.19 0.04 0.18 -0.04 3.15 3.14 3k2qA1 PHE 100 HB3 -0.14 0.16 -0.04 -0.04 3.06 2.99 3k2qA1 PHE 100 HD2 -0.32 -0.01 -0.16 -0.04 7.28 6.75 3k2qA1 PHE 100 HE2 -1.43 -0.09 -0.15 -0.04 7.38 5.67 3k2qA1 PHE 100 HZ -1.47 -0.13 -0.14 -0.04 7.32 5.54 3k2qA1 ARG 101 H -0.07 0.65 -0.07 -0.55 8.46 8.42 3k2qA1 ARG 101 HA -0.09 0.07 0.45 -0.75 4.34 4.01 3k2qA1 ARG 101 HB2 -0.45 -0.01 0.06 -0.04 1.90 1.46 3k2qA1 ARG 101 HB3 -0.41 0.07 0.10 -0.04 1.80 1.52 3k2qA1 ARG 101 HG2 -0.25 0.15 0.12 -0.04 1.67 1.65 3k2qA1 ARG 101 HG3 -0.24 -0.01 -0.26 -0.04 1.67 1.12 3k2qA1 ARG 101 HD2 -0.67 -0.03 -0.05 -0.04 3.22 2.44 3k2qA1 ARG 101 HD3 -0.99 0.03 -0.05 -0.04 3.22 2.16 3k2qA1 ALA 102 H -0.10 0.29 -0.40 -0.55 8.40 7.64 3k2qA1 ALA 102 HA -0.14 0.04 0.43 -0.75 4.34 3.91 3k2qA1 ALA 102 HB3 -0.18 0.02 0.09 -0.04 1.41 1.30 3k2qA1 HIS 103 H 0.05 0.26 -0.67 -0.55 8.41 7.51 3k2qA1 HIS 103 HA 0.02 0.16 0.80 -0.75 4.63 4.85 3k2qA1 HIS 103 HB2 0.03 0.14 0.05 -0.04 3.26 3.44 3k2qA1 HIS 103 HB3 0.06 -0.10 0.09 -0.04 3.20 3.20 3k2qA1 HIS 103 HD2 -0.12 -0.04 -0.02 -0.04 6.97 6.75 3k2qA1 HIS 103 HE1 -0.11 -0.11 -0.09 -0.04 7.75 7.40 3k2qA1 ASP 104 H 0.02 0.38 -0.35 -0.55 8.40 7.90 3k2qA1 ASP 104 HA 0.02 0.13 0.33 -0.75 4.63 4.35 3k2qA1 ASP 104 HB2 0.11 0.11 -0.25 -0.04 2.71 2.64 3k2qA1 ASP 104 HB3 0.07 -0.25 0.35 -0.04 2.70 2.83 3k2qA1 ILE 105 H 0.06 0.69 -0.08 -0.55 8.25 8.36 3k2qA1 ILE 105 HA 0.05 0.22 0.80 -0.75 4.18 4.50 3k2qA1 ILE 105 HB -0.01 -0.06 0.06 -0.04 1.89 1.84 3k2qA1 ILE 105 HG12 0.25 -0.04 -0.38 -0.04 1.49 1.28 3k2qA1 ILE 105 HG13 0.25 0.12 -0.43 -0.04 1.21 1.11 3k2qA1 ILE 105 HG23 -0.38 -0.04 -0.28 -0.04 0.93 0.19 3k2qA1 ILE 105 HD13 0.25 -0.04 -0.14 -0.04 0.88 0.91 3k2qA1 GLY 106 H -0.08 0.51 0.07 -0.55 8.43 8.38 3k2qA1 GLY 106 HA2 -0.19 0.20 0.83 -0.51 4.01 4.34 3k2qA1 GLY 106 HA3 -0.35 0.19 0.26 -0.51 4.01 3.60 3k2qA1 TYR 107 H -0.06 0.27 0.14 -0.55 8.29 8.09 3k2qA1 TYR 107 HA -0.22 0.36 1.03 -0.75 4.56 4.97 3k2qA1 TYR 107 HB2 -0.03 -0.12 0.11 -0.04 3.06 2.98 3k2qA1 TYR 107 HB3 -0.55 -0.04 -0.03 -0.04 2.98 2.32 3k2qA1 TYR 107 HD2 -0.02 -0.00 -0.17 -0.04 7.15 6.91 3k2qA1 TYR 107 HE2 0.03 0.19 0.03 -0.04 6.85 7.05 3k2qA1 PHE 108 H -0.21 0.70 0.24 -0.55 8.34 8.51 3k2qA1 PHE 108 HA -0.17 0.20 0.96 -0.75 4.62 4.86 3k2qA1 PHE 108 HB2 -0.35 0.06 -0.22 -0.04 3.15 2.61 3k2qA1 PHE 108 HB3 -0.13 -0.01 0.05 -0.04 3.06 2.92 3k2qA1 PHE 108 HD2 0.13 0.16 -0.07 -0.04 7.28 7.46 3k2qA1 PHE 108 HE2 0.11 -0.04 -0.19 -0.04 7.38 7.22 3k2qA1 PHE 108 HZ -0.83 -0.10 -0.17 -0.04 7.32 6.18 3k2qA1 PHE 109 H 0.22 0.77 0.24 -0.55 8.34 9.02 3k2qA1 PHE 109 HA -0.03 0.42 1.01 -0.75 4.62 5.26 3k2qA1 PHE 109 HB2 0.24 -0.07 0.19 -0.04 3.15 3.47 3k2qA1 PHE 109 HB3 0.16 -0.02 0.02 -0.04 3.06 3.18 3k2qA1 PHE 109 HD2 0.07 0.02 -0.16 -0.04 7.28 7.17 3k2qA1 PHE 109 HE2 -0.02 0.12 -0.20 -0.04 7.38 7.23 3k2qA1 PHE 109 HZ -0.21 0.09 -0.09 -0.04 7.32 7.07 3k2qA1 TYR 110 H -0.15 0.39 0.11 -0.55 8.29 8.08 3k2qA1 TYR 110 HA -0.19 0.12 0.87 -0.75 4.56 4.60 3k2qA1 TYR 110 HB2 -1.03 0.06 -0.09 -0.04 3.06 1.95 3k2qA1 TYR 110 HB3 -0.24 -0.05 0.00 -0.04 2.98 2.66 3k2qA1 TYR 110 HD2 0.01 0.16 -0.08 -0.04 7.15 7.20 3k2qA1 TYR 110 HE2 0.14 -0.01 -0.20 -0.04 6.85 6.74 3k2qA1 ASN 111 H -0.08 0.64 0.30 -0.55 8.53 8.85 3k2qA1 ASN 111 HA -0.02 0.35 0.93 -0.75 4.76 5.26 3k2qA1 ASN 111 HB2 0.15 0.02 0.04 -0.04 2.88 3.05 3k2qA1 ASN 111 HB3 -0.10 -0.07 0.30 -0.04 2.79 2.88 3k2qA1 ASN 111 HD21 0.12 -0.02 0.03 -0.04 7.03 7.12 3k2qA1 ASN 111 HD22 0.38 -0.04 -0.01 -0.04 7.74 8.03 3k2qA1 GLY 112 H -0.14 0.41 0.18 -0.55 8.43 8.33 3k2qA1 GLY 112 HA2 -0.11 0.17 0.66 -0.51 4.01 4.22 3k2qA1 GLY 112 HA3 -0.26 -0.13 0.34 -0.51 4.01 3.46 3k2qA1 GLY 113 H -0.08 0.04 0.13 -0.55 8.43 7.98 3k2qA1 GLY 113 HA2 -0.03 0.21 0.58 -0.51 4.01 4.26 3k2qA1 GLY 113 HA3 -0.02 -0.10 0.46 -0.51 4.01 3.84 3k2qA1 GLY 114 H -0.00 0.12 0.14 -0.55 8.43 8.13 3k2qA1 GLY 114 HA2 0.01 0.17 0.32 -0.51 4.01 4.00 3k2qA1 GLY 114 HA3 0.01 0.11 0.34 -0.51 4.01 3.97 3k2qA1 ASP 115 H 0.02 0.07 -0.06 -0.55 8.40 7.88 3k2qA1 ASP 115 HA 0.06 0.09 0.34 -0.75 4.63 4.37 3k2qA1 ASP 115 HB2 0.03 -0.08 0.03 -0.04 2.71 2.65 3k2qA1 ASP 115 HB3 0.07 0.09 -0.03 -0.04 2.70 2.79 3k2qA1 SER 116 H -0.03 0.01 -0.42 -0.55 8.46 7.47 3k2qA1 SER 116 HA 0.10 0.03 0.24 -0.75 4.49 4.10 3k2qA1 SER 116 HB2 -0.23 0.22 -0.18 -0.04 3.95 3.72 3k2qA1 SER 116 HB3 -0.98 0.03 -0.21 -0.04 3.93 2.73 3k2qA1 GLN 117 H 0.00 0.41 -0.22 -0.55 8.47 8.12 3k2qA1 GLN 117 HA 0.08 0.02 0.32 -0.75 4.36 4.03 3k2qA1 GLN 117 HB2 0.05 0.09 0.09 -0.04 2.15 2.34 3k2qA1 GLN 117 HB3 0.06 -0.03 -0.01 -0.04 2.02 2.00 3k2qA1 GLN 117 HG2 0.00 0.18 -0.09 -0.04 2.40 2.45 3k2qA1 GLN 117 HG3 0.03 -0.00 -0.08 -0.04 2.39 2.30 3k2qA1 GLN 117 HE21 -0.03 0.11 -0.06 -0.04 6.97 6.95 3k2qA1 GLN 117 HE22 -0.07 -0.06 -0.16 -0.04 7.69 7.35 3k2qA1 ASP 118 H 0.10 0.46 -0.18 -0.55 8.40 8.23 3k2qA1 ASP 118 HA 0.16 0.06 0.37 -0.75 4.63 4.47 3k2qA1 ASP 118 HB2 0.09 -0.04 0.07 -0.04 2.71 2.79 3k2qA1 ASP 118 HB3 0.13 0.09 0.16 -0.04 2.70 3.03 3k2qA1 THR 119 H 0.23 0.57 -0.01 -0.55 8.28 8.52 3k2qA1 THR 119 HA 0.36 -0.02 0.40 -0.75 4.39 4.38 3k2qA1 THR 119 HB 0.30 -0.03 0.06 -0.04 4.32 4.61 3k2qA1 THR 119 HG23 0.35 0.20 0.06 -0.04 1.22 1.78 3k2qA1 ALA 120 H 0.31 0.61 -0.31 -0.55 8.40 8.46 3k2qA1 ALA 120 HA 0.36 -0.00 0.36 -0.75 4.34 4.30 3k2qA1 ALA 120 HB3 0.13 0.04 0.01 -0.04 1.41 1.55 3k2qA1 TYR 121 H 0.29 0.51 -0.13 -0.55 8.29 8.41 3k2qA1 TYR 121 HA 0.08 0.01 0.43 -0.75 4.56 4.33 3k2qA1 TYR 121 HB2 0.06 -0.07 0.04 -0.04 3.06 3.04 3k2qA1 TYR 121 HB3 0.07 0.26 0.19 -0.04 2.98 3.46 3k2qA1 TYR 121 HD2 0.03 0.03 0.02 -0.04 7.15 7.19 3k2qA1 TYR 121 HE2 0.01 0.03 0.00 -0.04 6.85 6.85 3k2qA1 LYS 122 H 0.17 0.50 -0.05 -0.55 8.42 8.49 3k2qA1 LYS 122 HA -0.30 0.01 0.41 -0.75 4.32 3.68 3k2qA1 LYS 122 HB2 0.05 0.08 0.13 -0.04 1.87 2.09 3k2qA1 LYS 122 HB3 -0.47 -0.05 0.02 -0.04 1.79 1.24 3k2qA1 LYS 122 HG2 -0.04 -0.01 0.02 -0.04 1.46 1.39 3k2qA1 LYS 122 HG3 0.12 0.19 0.00 -0.04 1.46 1.73 3k2qA1 LYS 122 HD2 -0.11 -0.03 -0.02 -0.04 1.69 1.49 3k2qA1 LYS 122 HD3 -0.24 -0.01 -0.01 -0.04 1.68 1.38 3k2qA1 LYS 122 HE2 0.11 -0.03 -0.11 -0.04 2.99 2.92 3k2qA1 LYS 122 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.92 3k2qA1 VAL 123 H 0.23 0.59 -0.21 -0.55 8.24 8.30 3k2qA1 VAL 123 HA 0.19 -0.05 0.37 -0.75 4.13 3.88 3k2qA1 VAL 123 HB 0.34 0.24 0.15 -0.04 2.12 2.80 3k2qA1 VAL 123 HG13 0.14 -0.00 -0.18 -0.04 0.97 0.89 3k2qA1 VAL 123 HG23 0.26 0.03 0.02 -0.04 0.95 1.23 3k2qA1 SER 124 H 0.07 0.41 -0.25 -0.55 8.46 8.15 3k2qA1 SER 124 HA 0.04 0.11 0.45 -0.75 4.49 4.33 3k2qA1 SER 124 HB2 0.08 0.01 0.25 -0.04 3.95 4.24 3k2qA1 SER 124 HB3 -0.09 0.20 0.26 -0.04 3.93 4.26 3k2qA1 GLN 125 H -0.23 0.40 -0.11 -0.55 8.47 7.97 3k2qA1 GLN 125 HA -0.14 0.02 0.46 -0.75 4.36 3.95 3k2qA1 GLN 125 HB2 -0.26 0.10 0.22 -0.04 2.15 2.17 3k2qA1 GLN 125 HB3 -0.18 -0.06 0.03 -0.04 2.02 1.77 3k2qA1 GLN 125 HG2 -0.90 0.16 0.02 -0.04 2.40 1.64 3k2qA1 GLN 125 HG3 -0.51 -0.06 0.00 -0.04 2.39 1.78 3k2qA1 GLN 125 HE21 -0.05 -0.00 -0.03 -0.04 6.97 6.85 3k2qA1 GLN 125 HE22 -0.27 0.01 -0.11 -0.04 7.69 7.29 3k2qA1 LEU 126 H -0.09 0.64 0.02 -0.55 8.37 8.40 3k2qA1 LEU 126 HA -0.05 -0.02 0.40 -0.75 4.35 3.92 3k2qA1 LEU 126 HB2 -0.06 0.04 0.09 -0.04 1.64 1.67 3k2qA1 LEU 126 HB3 0.02 0.10 -0.03 -0.04 1.64 1.69 3k2qA1 LEU 126 HG -0.05 -0.04 -0.02 -0.04 1.64 1.48 3k2qA1 LEU 126 HD13 0.05 -0.01 -0.21 -0.04 0.93 0.72 3k2qA1 LEU 126 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 3k2qA1 ALA 127 H 0.01 0.77 -0.11 -0.55 8.40 8.53 3k2qA1 ALA 127 HA 0.07 -0.01 0.26 -0.75 4.34 3.91 3k2qA1 ALA 127 HB3 0.05 0.15 0.06 -0.04 1.41 1.63 3k2qA1 ASP 128 H -0.02 0.42 -0.33 -0.55 8.40 7.92 3k2qA1 ASP 128 HA -0.02 0.02 0.35 -0.75 4.63 4.22 3k2qA1 ASP 128 HB2 -0.04 0.14 0.21 -0.04 2.71 2.98 3k2qA1 ASP 128 HB3 -0.03 -0.05 -0.01 -0.04 2.70 2.57 3k2qA1 ARG 129 H -0.03 0.53 0.03 -0.55 8.46 8.44 3k2qA1 ARG 129 HA -0.04 -0.04 0.38 -0.75 4.34 3.89 3k2qA1 ARG 129 HB2 -0.04 0.09 0.17 -0.04 1.90 2.08 3k2qA1 ARG 129 HB3 -0.03 0.07 0.15 -0.04 1.80 1.95 3k2qA1 ARG 129 HG2 -0.03 0.01 -0.06 -0.04 1.67 1.55 3k2qA1 ARG 129 HG3 -0.03 -0.04 0.05 -0.04 1.67 1.61 3k2qA1 ARG 129 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.10 3k2qA1 ARG 129 HD3 -0.03 -0.05 -0.02 -0.04 3.22 3.08 3k2qA1 MET 130 H -0.00 0.74 -0.25 -0.55 8.47 8.40 3k2qA1 MET 130 HA -0.02 0.00 0.48 -0.75 4.52 4.22 3k2qA1 MET 130 HB2 0.08 0.12 -0.01 -0.04 2.15 2.30 3k2qA1 MET 130 HB3 0.13 -0.03 0.06 -0.04 2.03 2.15 3k2qA1 MET 130 HG2 0.03 -0.05 -0.01 -0.04 2.63 2.56 3k2qA1 MET 130 HG3 0.02 -0.02 -0.04 -0.04 2.56 2.47 3k2qA1 MET 130 HE3 0.07 0.01 -0.03 -0.04 2.10 2.11 3k2qA1 GLY 131 H -0.08 0.74 -0.47 -0.55 8.43 8.08 3k2qA1 GLY 131 HA2 -0.16 -0.02 0.35 -0.51 4.01 3.67 3k2qA1 GLY 131 HA3 -0.30 -0.02 0.52 -0.51 4.01 3.71 3k2qA1 TYR 132 H -0.02 0.83 -0.01 -0.55 8.29 8.54 3k2qA1 TYR 132 HA -0.02 0.17 0.82 -0.75 4.56 4.77 3k2qA1 TYR 132 HB2 -0.01 -0.07 -0.00 -0.04 3.06 2.93 3k2qA1 TYR 132 HB3 -0.01 -0.02 0.08 -0.04 2.98 2.99 3k2qA1 TYR 132 HD2 -0.02 -0.02 -0.04 -0.04 7.15 7.03 3k2qA1 TYR 132 HE2 -0.02 -0.07 -0.00 -0.04 6.85 6.72 3k2qA1 PRO 133 HA 0.01 -0.08 0.24 -0.51 4.44 4.10 3k2qA1 PRO 133 HB2 -0.02 0.04 -0.05 -0.04 2.28 2.21 3k2qA1 PRO 133 HB3 -0.01 -0.04 0.04 -0.04 2.02 1.97 3k2qA1 PRO 133 HG2 0.00 0.07 0.03 -0.04 2.03 2.10 3k2qA1 PRO 133 HG3 -0.02 0.00 0.01 -0.04 2.03 1.99 3k2qA1 PRO 133 HD2 0.00 0.21 -0.04 -0.04 3.68 3.81 3k2qA1 PRO 133 HD3 -0.04 0.05 -0.09 -0.04 3.65 3.53 3k2qA1 ILE 134 H 0.00 0.15 0.09 -0.55 8.25 7.95 3k2qA1 ILE 134 HA -0.11 0.27 0.71 -0.75 4.18 4.29 3k2qA1 ILE 134 HB 0.02 -0.13 0.01 -0.04 1.89 1.75 3k2qA1 ILE 134 HG12 -0.07 0.17 0.07 -0.04 1.49 1.62 3k2qA1 ILE 134 HG13 0.03 0.26 -0.53 -0.04 1.21 0.93 3k2qA1 ILE 134 HG23 -0.12 -0.05 -0.52 -0.04 0.93 0.20 3k2qA1 ILE 134 HD13 0.07 -0.07 -0.09 -0.04 0.88 0.74 3k2qA1 THR 135 H -0.17 0.53 0.23 -0.55 8.28 8.33 3k2qA1 THR 135 HA 0.00 -0.06 0.66 -0.75 4.39 4.24 3k2qA1 THR 135 HB 0.03 0.08 0.12 -0.04 4.32 4.51 3k2qA1 THR 135 HG23 -0.15 0.07 0.16 -0.04 1.22 1.25 3k2qA1 CYS 136 H 0.04 0.06 0.32 -0.55 8.50 8.37 3k2qA1 CYS 136 HA -0.05 0.29 1.11 -0.75 4.58 5.18 3k2qA1 CYS 136 HB2 0.10 -0.12 0.17 -0.04 2.97 3.09 3k2qA1 CYS 136 HB3 0.06 -0.03 0.02 -0.04 2.97 2.98 3k2qA1 ILE 137 H -0.11 0.53 0.27 -0.55 8.25 8.38 3k2qA1 ILE 137 HA 0.06 0.16 1.07 -0.75 4.18 4.72 3k2qA1 ILE 137 HB 0.31 -0.03 0.08 -0.04 1.89 2.20 3k2qA1 ILE 137 HG12 0.07 -0.04 -0.35 -0.04 1.49 1.13 3k2qA1 ILE 137 HG13 0.17 0.11 -0.13 -0.04 1.21 1.31 3k2qA1 ILE 137 HG23 0.12 0.01 -0.05 -0.04 0.93 0.97 3k2qA1 ILE 137 HD13 0.07 0.06 -0.29 -0.04 0.88 0.69 3k2qA1 GLY 138 H 0.06 0.47 0.33 -0.55 8.43 8.73 3k2qA1 GLY 138 HA2 0.03 0.11 0.88 -0.51 4.01 4.52 3k2qA1 GLY 138 HA3 0.04 -0.09 0.36 -0.51 4.01 3.81 3k2qA1 VAL 139 H 0.04 0.59 0.23 -0.55 8.24 8.55 3k2qA1 VAL 139 HA 0.05 0.23 0.86 -0.75 4.13 4.51 3k2qA1 VAL 139 HB 0.09 -0.14 0.05 -0.04 2.12 2.07 3k2qA1 VAL 139 HG13 0.03 0.03 -0.20 -0.04 0.97 0.79 3k2qA1 VAL 139 HG23 0.12 0.03 -0.19 -0.04 0.95 0.87 3k2qA1 PRO 140 HA -0.01 0.07 0.44 -0.51 4.44 4.43 3k2qA1 PRO 140 HB2 -0.01 -0.12 -0.01 -0.04 2.28 2.10 3k2qA1 PRO 140 HB3 0.01 0.11 0.08 -0.04 2.02 2.18 3k2qA1 PRO 140 HG2 0.00 -0.08 0.06 -0.04 2.03 1.97 3k2qA1 PRO 140 HG3 0.02 0.15 0.02 -0.04 2.03 2.17 3k2qA1 PRO 140 HD2 0.03 0.04 0.21 -0.04 3.68 3.91 3k2qA1 PRO 140 HD3 0.03 0.34 0.23 -0.04 3.65 4.21 3k2qA1 LYS 141 H -0.03 0.20 0.04 -0.55 8.42 8.08 3k2qA1 LYS 141 HA -0.01 0.15 0.58 -0.75 4.32 4.29 3k2qA1 LYS 141 HB2 -0.01 0.22 -0.34 -0.04 1.87 1.70 3k2qA1 LYS 141 HB3 -0.04 -0.14 -0.11 -0.04 1.79 1.46 3k2qA1 LYS 141 HG2 -0.00 -0.03 -0.02 -0.04 1.46 1.37 3k2qA1 LYS 141 HG3 -0.01 0.04 -0.06 -0.04 1.46 1.39 3k2qA1 LYS 141 HD2 -0.01 -0.12 -0.78 -0.04 1.69 0.74 3k2qA1 LYS 141 HD3 -0.01 0.03 -0.13 -0.04 1.68 1.53 3k2qA1 LYS 141 HE2 -0.03 0.20 0.10 -0.04 2.99 3.22 3k2qA1 LYS 141 HE3 -0.04 -0.23 0.04 -0.04 2.99 2.71 3k2qA1 THR 142 H -0.01 0.42 -0.08 -0.55 8.28 8.07 3k2qA1 THR 142 HA 0.00 0.11 0.44 -0.75 4.39 4.19 3k2qA1 THR 142 HB -0.05 -0.10 0.03 -0.04 4.32 4.15 3k2qA1 THR 142 HG23 0.01 -0.16 0.04 -0.04 1.22 1.06 3k2qA1 VAL 143 H 0.04 0.26 0.10 -0.55 8.24 8.09 3k2qA1 VAL 143 HA 0.12 0.09 0.28 -0.75 4.13 3.86 3k2qA1 VAL 143 HB 0.05 0.07 0.10 -0.04 2.12 2.30 3k2qA1 VAL 143 HG13 0.10 -0.01 -0.14 -0.04 0.97 0.88 3k2qA1 VAL 143 HG23 0.04 0.01 -0.00 -0.04 0.95 0.96 3k2qA1 ASP 144 H 0.05 0.01 -0.21 -0.55 8.40 7.70 3k2qA1 ASP 144 HA 0.17 0.14 0.51 -0.75 4.63 4.69 3k2qA1 ASP 144 HB2 0.06 -0.03 0.04 -0.04 2.71 2.74 3k2qA1 ASP 144 HB3 0.13 0.05 0.07 -0.04 2.70 2.91 3k2qA1 ASN 145 H -0.08 0.17 -0.54 -0.55 8.53 7.54 3k2qA1 ASN 145 HA -0.35 -0.00 0.27 -0.75 4.76 3.93 3k2qA1 ASN 145 HB2 -1.10 -0.02 -0.21 -0.04 2.88 1.50 3k2qA1 ASN 145 HB3 -1.45 0.13 -0.08 -0.04 2.79 1.34 3k2qA1 ASN 145 HD21 -1.14 0.16 0.09 -0.04 7.03 6.10 3k2qA1 ASN 145 HD22 -2.87 -0.03 0.06 -0.04 7.74 4.86 3k2qA1 ASP 146 H -0.11 -0.11 -0.31 -0.55 8.40 7.31 3k2qA1 ASP 146 HA -0.10 0.49 1.01 -0.75 4.63 5.27 3k2qA1 ASP 146 HB2 0.07 -0.09 0.19 -0.04 2.71 2.85 3k2qA1 ASP 146 HB3 0.15 0.06 -0.06 -0.04 2.70 2.81 3k2qA1 LEU 147 H -0.15 0.01 -0.27 -0.55 8.37 7.41 3k2qA1 LEU 147 HA -0.06 0.13 0.63 -0.75 4.35 4.29 3k2qA1 LEU 147 HB2 -0.08 -0.12 -0.06 -0.04 1.64 1.34 3k2qA1 LEU 147 HB3 -0.04 0.27 -0.13 -0.04 1.64 1.69 3k2qA1 LEU 147 HG -0.04 -0.23 -0.08 -0.04 1.64 1.25 3k2qA1 LEU 147 HD13 -0.02 0.04 -0.06 -0.04 0.93 0.85 3k2qA1 LEU 147 HD23 -0.00 0.04 -0.09 -0.04 0.89 0.79 3k2qA1 PRO 148 HA -0.29 0.15 0.55 -0.51 4.44 4.34 3k2qA1 PRO 148 HB2 -1.39 0.00 -0.01 -0.04 2.28 0.84 3k2qA1 PRO 148 HB3 -0.41 0.12 -0.09 -0.04 2.02 1.60 3k2qA1 PRO 148 HG2 -0.10 -0.01 -0.09 -0.04 2.03 1.79 3k2qA1 PRO 148 HG3 -0.16 0.22 -0.05 -0.04 2.03 2.00 3k2qA1 PRO 148 HD2 -0.03 -0.01 0.15 -0.04 3.68 3.75 3k2qA1 PRO 148 HD3 -0.09 0.17 0.09 -0.04 3.65 3.78 3k2qA1 PHE 149 H -0.47 0.13 0.08 -0.55 8.34 7.53 3k2qA1 PHE 149 HA 0.00 0.00 0.27 -0.75 4.62 4.14 3k2qA1 PHE 149 HB2 -0.00 0.16 -0.02 -0.04 3.15 3.25 3k2qA1 PHE 149 HB3 0.00 0.00 0.12 -0.04 3.06 3.15 3k2qA1 PHE 149 HD2 -0.01 0.04 -0.16 -0.04 7.28 7.11 3k2qA1 PHE 149 HE2 -0.01 0.08 -0.22 -0.04 7.38 7.19 3k2qA1 PHE 149 HZ -0.02 0.07 -0.07 -0.04 7.32 7.26 3k2qA1 THR 150 H -0.02 0.25 -0.27 -0.55 8.28 7.69 3k2qA1 THR 150 HA 0.07 0.14 0.65 -0.75 4.39 4.50 3k2qA1 THR 150 HB 0.05 0.17 -0.31 -0.04 4.32 4.19 3k2qA1 THR 150 HG23 -0.06 -0.02 -0.50 -0.04 1.22 0.61 3k2qA1 ASP 151 H 0.07 0.57 0.25 -0.55 8.40 8.74 3k2qA1 ASP 151 HA 0.12 0.05 0.42 -0.75 4.63 4.46 3k2qA1 ASP 151 HB2 0.15 -0.05 0.01 -0.04 2.71 2.77 3k2qA1 ASP 151 HB3 0.10 -0.10 0.02 -0.04 2.70 2.68 3k2qA1 CYS 152 H -0.01 0.17 0.01 -0.55 8.50 8.12 3k2qA1 CYS 152 HA -0.16 0.21 0.66 -0.75 4.58 4.54 3k2qA1 CYS 152 HB2 -0.04 -0.10 0.00 -0.04 2.97 2.79 3k2qA1 CYS 152 HB3 -0.08 0.15 -0.16 -0.04 2.97 2.84 3k2qA1 CYS 153 H -0.17 0.13 0.10 -0.55 8.50 8.01 3k2qA1 CYS 153 HA -0.07 0.31 0.73 -0.75 4.58 4.80 3k2qA1 CYS 153 HB2 -0.11 -0.00 0.14 -0.04 2.97 2.96 3k2qA1 CYS 153 HB3 -0.06 -0.05 -0.04 -0.04 2.97 2.77 3k2qA1 PRO 154 HA -0.05 -0.03 0.40 -0.51 4.44 4.25 3k2qA1 PRO 154 HB2 -0.02 0.10 0.08 -0.04 2.28 2.40 3k2qA1 PRO 154 HB3 -0.03 0.03 -0.02 -0.04 2.02 1.95 3k2qA1 PRO 154 HG2 -0.02 0.21 -0.04 -0.04 2.03 2.13 3k2qA1 PRO 154 HG3 -0.07 0.04 -0.14 -0.04 2.03 1.82 3k2qA1 PRO 154 HD2 -0.03 0.05 -0.16 -0.04 3.68 3.51 3k2qA1 PRO 154 HD3 -0.04 0.28 0.13 -0.04 3.65 3.98 3k2qA1 GLY 155 H -0.02 0.12 0.13 -0.55 8.43 8.12 3k2qA1 GLY 155 HA2 -0.02 -0.05 0.34 -0.51 4.01 3.77 3k2qA1 GLY 155 HA3 0.01 0.19 0.77 -0.51 4.01 4.47 3k2qA1 PHE 156 H 0.12 0.55 -0.05 -0.55 8.34 8.41 3k2qA1 PHE 156 HA -0.02 0.07 0.52 -0.75 4.62 4.43 3k2qA1 PHE 156 HB2 -0.08 0.02 0.07 -0.04 3.15 3.12 3k2qA1 PHE 156 HB3 -0.11 0.11 0.19 -0.04 3.06 3.21 3k2qA1 PHE 156 HD2 -0.04 0.10 -0.09 -0.04 7.28 7.21 3k2qA1 PHE 156 HE2 0.11 -0.02 -0.39 -0.04 7.38 7.04 3k2qA1 PHE 156 HZ 0.28 0.14 -0.09 -0.04 7.32 7.61 3k2qA1 GLY 157 H 0.00 0.13 -0.01 -0.55 8.43 8.00 3k2qA1 GLY 157 HA2 -0.30 0.13 0.26 -0.51 4.01 3.59 3k2qA1 GLY 157 HA3 -0.15 0.16 0.28 -0.51 4.01 3.79 3k2qA1 SER 158 H -0.11 -0.02 -0.42 -0.55 8.46 7.36 3k2qA1 SER 158 HA -0.10 0.15 0.52 -0.75 4.49 4.30 3k2qA1 SER 158 HB2 -0.07 0.04 0.13 -0.04 3.95 4.01 3k2qA1 SER 158 HB3 -0.07 0.14 -0.00 -0.04 3.93 3.96 3k2qA1 VAL 159 H -0.12 0.28 0.05 -0.55 8.24 7.90 3k2qA1 VAL 159 HA -0.00 0.18 0.48 -0.75 4.13 4.04 3k2qA1 VAL 159 HB 0.03 -0.10 0.05 -0.04 2.12 2.06 3k2qA1 VAL 159 HG13 -0.01 0.09 0.05 -0.04 0.97 1.06 3k2qA1 VAL 159 HG23 -0.09 0.02 0.07 -0.04 0.95 0.91 3k2qA1 ALA 160 H -0.40 0.67 -0.20 -0.55 8.40 7.92 3k2qA1 ALA 160 HA -0.19 -0.03 0.36 -0.75 4.34 3.72 3k2qA1 ALA 160 HB3 -0.59 0.04 0.04 -0.04 1.41 0.86 3k2qA1 LYS 161 H -0.15 0.47 -0.14 -0.55 8.42 8.05 3k2qA1 LYS 161 HA -0.08 0.02 0.41 -0.75 4.32 3.92 3k2qA1 LYS 161 HB2 -0.11 0.00 0.18 -0.04 1.87 1.90 3k2qA1 LYS 161 HB3 -0.07 0.17 0.15 -0.04 1.79 2.00 3k2qA1 LYS 161 HG2 -0.06 -0.01 -0.08 -0.04 1.46 1.27 3k2qA1 LYS 161 HG3 -0.07 -0.06 0.07 -0.04 1.46 1.36 3k2qA1 LYS 161 HD2 -0.10 -0.01 0.05 -0.04 1.69 1.59 3k2qA1 LYS 161 HD3 -0.10 0.06 -0.39 -0.04 1.68 1.20 3k2qA1 LYS 161 HE2 -0.08 -0.09 -0.01 -0.04 2.99 2.78 3k2qA1 LYS 161 HE3 -0.11 0.31 -0.04 -0.04 2.99 3.11 3k2qA1 TYR 162 H 0.06 0.49 -0.12 -0.55 8.29 8.17 3k2qA1 TYR 162 HA -0.06 0.04 0.47 -0.75 4.56 4.25 3k2qA1 TYR 162 HB2 -0.08 0.08 0.16 -0.04 3.06 3.18 3k2qA1 TYR 162 HB3 -0.05 0.06 0.31 -0.04 2.98 3.25 3k2qA1 TYR 162 HD2 -0.01 0.03 0.01 -0.04 7.15 7.14 3k2qA1 TYR 162 HE2 0.09 -0.04 -0.06 -0.04 6.85 6.80 3k2qA1 ILE 163 H 0.08 0.87 0.04 -0.55 8.25 8.69 3k2qA1 ILE 163 HA -0.17 -0.08 0.35 -0.75 4.18 3.53 3k2qA1 ILE 163 HB 0.01 0.13 0.09 -0.04 1.89 2.09 3k2qA1 ILE 163 HG12 0.08 -0.06 -0.07 -0.04 1.49 1.40 3k2qA1 ILE 163 HG13 0.09 -0.07 -0.00 -0.04 1.21 1.19 3k2qA1 ILE 163 HG23 0.00 0.02 -0.27 -0.04 0.93 0.64 3k2qA1 ILE 163 HD13 0.25 -0.05 0.01 -0.04 0.88 1.04 3k2qA1 ALA 164 H -0.06 0.67 -0.19 -0.55 8.40 8.28 3k2qA1 ALA 164 HA -0.04 0.04 0.42 -0.75 4.34 4.00 3k2qA1 ALA 164 HB3 -0.05 0.05 0.03 -0.04 1.41 1.40 3k2qA1 THR 165 H -0.09 0.68 -0.09 -0.55 8.28 8.24 3k2qA1 THR 165 HA -0.05 0.03 0.41 -0.75 4.39 4.02 3k2qA1 THR 165 HB -0.10 0.02 0.19 -0.04 4.32 4.39 3k2qA1 THR 165 HG23 -0.02 -0.03 -0.05 -0.04 1.22 1.07 3k2qA1 SER 166 H -0.27 0.83 -0.01 -0.55 8.46 8.47 3k2qA1 SER 166 HA -0.14 -0.02 0.39 -0.75 4.49 3.96 3k2qA1 SER 166 HB2 -0.35 0.07 0.10 -0.04 3.95 3.73 3k2qA1 SER 166 HB3 -0.19 -0.11 -0.00 -0.04 3.93 3.59 3k2qA1 THR 167 H -0.08 0.64 -0.26 -0.55 8.28 8.03 3k2qA1 THR 167 HA 0.04 -0.07 0.38 -0.75 4.39 3.98 3k2qA1 THR 167 HB -0.03 0.19 0.15 -0.04 4.32 4.60 3k2qA1 THR 167 HG23 0.02 -0.02 -0.11 -0.04 1.22 1.07 3k2qA1 LEU 168 H -0.05 0.63 -0.09 -0.55 8.37 8.32 3k2qA1 LEU 168 HA -0.03 0.03 0.43 -0.75 4.35 4.03 3k2qA1 LEU 168 HB2 -0.03 0.06 0.15 -0.04 1.64 1.78 3k2qA1 LEU 168 HB3 -0.04 0.10 0.23 -0.04 1.64 1.89 3k2qA1 LEU 168 HG -0.03 -0.06 -0.25 -0.04 1.64 1.26 3k2qA1 LEU 168 HD13 -0.02 0.01 0.06 -0.04 0.93 0.94 3k2qA1 LEU 168 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.83 3k2qA1 GLU 169 H -0.06 0.66 -0.08 -0.55 8.60 8.58 3k2qA1 GLU 169 HA -0.06 0.04 0.46 -0.75 4.29 3.98 3k2qA1 GLU 169 HB2 -0.07 0.05 0.13 -0.04 2.09 2.17 3k2qA1 GLU 169 HB3 -0.06 -0.06 -0.01 -0.04 1.99 1.81 3k2qA1 GLU 169 HG2 -0.04 -0.03 0.01 -0.04 2.34 2.23 3k2qA1 GLU 169 HG3 -0.04 0.13 0.05 -0.04 2.34 2.43 3k2qA1 ALA 170 H -0.10 0.68 -0.04 -0.55 8.40 8.39 3k2qA1 ALA 170 HA -0.27 -0.00 0.37 -0.75 4.34 3.69 3k2qA1 ALA 170 HB3 -0.43 -0.00 0.04 -0.04 1.41 0.97 3k2qA1 SER 171 H -0.07 0.55 -0.37 -0.55 8.46 8.03 3k2qA1 SER 171 HA 0.02 -0.06 0.37 -0.75 4.49 4.07 3k2qA1 SER 171 HB2 0.00 0.18 0.16 -0.04 3.95 4.25 3k2qA1 SER 171 HB3 0.11 -0.06 0.00 -0.04 3.93 3.94 3k2qA1 LEU 172 H -0.07 0.56 -0.10 -0.55 8.37 8.21 3k2qA1 LEU 172 HA -0.08 0.01 0.33 -0.75 4.35 3.85 3k2qA1 LEU 172 HB2 -0.07 0.15 0.19 -0.04 1.64 1.87 3k2qA1 LEU 172 HB3 -0.07 -0.05 -0.04 -0.04 1.64 1.44 3k2qA1 LEU 172 HG -0.04 -0.04 0.05 -0.04 1.64 1.56 3k2qA1 LEU 172 HD13 -0.03 0.04 0.03 -0.04 0.93 0.93 3k2qA1 LEU 172 HD23 -0.04 -0.01 -0.00 -0.04 0.89 0.79 3k2qA1 ASP 173 H -0.15 0.33 -0.53 -0.55 8.40 7.50 3k2qA1 ASP 173 HA -0.13 0.01 0.40 -0.75 4.63 4.16 3k2qA1 ASP 173 HB2 -0.17 0.03 0.09 -0.04 2.71 2.62 3k2qA1 ASP 173 HB3 -0.25 0.13 0.18 -0.04 2.70 2.72 3k2qA1 ILE 174 H -0.23 0.57 0.05 -0.55 8.25 8.09 3k2qA1 ILE 174 HA -0.16 -0.02 0.25 -0.75 4.18 3.50 3k2qA1 ILE 174 HB -0.18 0.06 0.05 -0.04 1.89 1.78 3k2qA1 ILE 174 HG12 -0.30 0.34 0.06 -0.04 1.49 1.56 3k2qA1 ILE 174 HG13 0.03 -0.11 -0.12 -0.04 1.21 0.96 3k2qA1 ILE 174 HG23 0.04 -0.00 -0.27 -0.04 0.93 0.65 3k2qA1 ILE 174 HD13 -0.14 -0.03 -0.14 -0.04 0.88 0.53 3k2qA1 LYS 175 H -0.42 0.68 -0.20 -0.55 8.42 7.92 3k2qA1 LYS 175 HA -0.82 0.01 0.31 -0.75 4.32 3.07 3k2qA1 LYS 175 HB2 -0.39 0.12 0.05 -0.04 1.87 1.60 3k2qA1 LYS 175 HB3 -0.20 0.08 -0.01 -0.04 1.79 1.62 3k2qA1 LYS 175 HG2 -0.20 0.03 0.05 -0.04 1.46 1.29 3k2qA1 LYS 175 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.37 3k2qA1 LYS 175 HD2 -0.05 -0.02 -0.10 -0.04 1.69 1.48 3k2qA1 LYS 175 HD3 -0.09 -0.00 -0.06 -0.04 1.68 1.49 3k2qA1 LYS 175 HE2 0.11 0.09 0.03 -0.04 2.99 3.18 3k2qA1 LYS 175 HE3 0.07 -0.03 0.00 -0.04 2.99 2.99 3k2qA1 SER 176 H -0.18 0.45 -0.45 -0.55 8.46 7.73 3k2qA1 SER 176 HA -0.09 -0.02 0.42 -0.75 4.49 4.05 3k2qA1 SER 176 HB2 -0.11 0.20 0.18 -0.04 3.95 4.19 3k2qA1 SER 176 HB3 -0.08 -0.14 0.07 -0.04 3.93 3.74 3k2qA1 MET 177 H -0.13 0.52 -0.17 -0.55 8.47 8.14 3k2qA1 MET 177 HA -0.05 0.15 0.97 -0.75 4.52 4.83 3k2qA1 MET 177 HB2 -0.06 0.04 0.04 -0.04 2.15 2.12 3k2qA1 MET 177 HB3 -0.04 -0.13 0.19 -0.04 2.03 2.00 3k2qA1 MET 177 HG2 -0.06 0.10 -0.26 -0.04 2.63 2.37 3k2qA1 MET 177 HG3 -0.08 0.04 -0.31 -0.04 2.56 2.17 3k2qA1 MET 177 HE3 -0.09 0.01 -0.06 -0.04 2.10 1.92 3k2qA1 CYS 178 H -0.11 0.34 -0.03 -0.55 8.50 8.16 3k2qA1 CYS 178 HA -0.01 0.31 0.28 -0.75 4.58 4.41 3k2qA1 CYS 178 HB2 0.07 0.21 0.16 -0.04 2.97 3.37 3k2qA1 CYS 178 HB3 -0.10 -0.05 -0.01 -0.04 2.97 2.77 3k2qA1 GLU 179 H -0.02 -0.03 -0.55 -0.55 8.60 7.45 3k2qA1 GLU 179 HA 0.01 0.18 0.61 -0.75 4.29 4.34 3k2qA1 GLU 179 HB2 -0.00 0.01 0.04 -0.04 2.09 2.09 3k2qA1 GLU 179 HB3 -0.01 -0.05 -0.00 -0.04 1.99 1.89 3k2qA1 GLU 179 HG2 0.00 -0.06 -0.03 -0.04 2.34 2.21 3k2qA1 GLU 179 HG3 0.01 0.05 0.12 -0.04 2.34 2.47 3k2qA1 THR 180 H -0.01 0.13 -0.07 -0.55 8.28 7.78 3k2qA1 THR 180 HA 0.00 0.15 0.84 -0.75 4.39 4.63 3k2qA1 THR 180 HB -0.01 -0.02 0.16 -0.04 4.32 4.41 3k2qA1 THR 180 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.10 3k2qA1 SER 181 H -0.01 0.47 0.19 -0.55 8.46 8.57 3k2qA1 SER 181 HA 0.02 0.13 0.75 -0.75 4.49 4.63 3k2qA1 SER 181 HB2 -0.01 -0.04 0.11 -0.04 3.95 3.97 3k2qA1 SER 181 HB3 -0.00 0.08 0.10 -0.04 3.93 4.07 3k2qA1 THR 182 H 0.06 0.00 0.06 -0.55 8.28 7.85 3k2qA1 THR 182 HA 0.09 -0.01 0.28 -0.75 4.39 4.00 3k2qA1 THR 182 HB 0.23 0.05 -0.22 -0.04 4.32 4.34 3k2qA1 THR 182 HG23 0.13 -0.01 0.01 -0.04 1.22 1.31 3k2qA1 LYS 183 H 0.12 0.46 0.31 -0.55 8.42 8.76 3k2qA1 LYS 183 HA 0.12 0.22 1.06 -0.75 4.32 4.96 3k2qA1 LYS 183 HB2 -0.06 -0.15 0.22 -0.04 1.87 1.84 3k2qA1 LYS 183 HB3 0.02 0.37 0.25 -0.04 1.79 2.39 3k2qA1 LYS 183 HG2 0.06 -0.03 0.10 -0.04 1.46 1.55 3k2qA1 LYS 183 HG3 -0.01 -0.15 0.05 -0.04 1.46 1.31 3k2qA1 LYS 183 HD2 0.06 -0.11 0.02 -0.04 1.69 1.63 3k2qA1 LYS 183 HD3 -0.17 -0.04 0.02 -0.04 1.68 1.45 3k2qA1 LYS 183 HE2 0.01 0.33 0.17 -0.04 2.99 3.46 3k2qA1 LYS 183 HE3 0.03 0.05 -0.07 -0.04 2.99 2.96 3k2qA1 VAL 184 H 0.21 0.28 0.17 -0.55 8.24 8.35 3k2qA1 VAL 184 HA 0.19 0.35 1.06 -0.75 4.13 4.98 3k2qA1 VAL 184 HB 0.24 -0.03 0.03 -0.04 2.12 2.32 3k2qA1 VAL 184 HG13 0.14 -0.02 -0.17 -0.04 0.97 0.88 3k2qA1 VAL 184 HG23 0.09 -0.01 -0.25 -0.04 0.95 0.74 3k2qA1 PHE 185 H 0.34 0.53 0.30 -0.55 8.34 8.96 3k2qA1 PHE 185 HA 0.23 0.35 1.19 -0.75 4.62 5.64 3k2qA1 PHE 185 HB2 0.13 0.02 -0.13 -0.04 3.15 3.13 3k2qA1 PHE 185 HB3 0.15 -0.04 0.04 -0.04 3.06 3.17 3k2qA1 PHE 185 HD2 0.12 -0.03 -0.21 -0.04 7.28 7.12 3k2qA1 PHE 185 HE2 0.06 -0.02 -0.24 -0.04 7.38 7.14 3k2qA1 PHE 185 HZ 0.06 -0.07 -0.16 -0.04 7.32 7.11 3k2qA1 ILE 186 H -0.35 0.68 0.49 -0.55 8.25 8.52 3k2qA1 ILE 186 HA -0.11 0.30 1.13 -0.75 4.18 4.75 3k2qA1 ILE 186 HB -0.02 -0.04 0.18 -0.04 1.89 1.97 3k2qA1 ILE 186 HG12 0.07 0.01 -0.15 -0.04 1.49 1.38 3k2qA1 ILE 186 HG13 0.08 0.01 -0.26 -0.04 1.21 1.01 3k2qA1 ILE 186 HG23 -0.11 -0.02 -0.12 -0.04 0.93 0.64 3k2qA1 ILE 186 HD13 0.01 -0.00 -0.17 -0.04 0.88 0.68 3k2qA1 LEU 187 H -0.11 0.71 0.38 -0.55 8.37 8.81 3k2qA1 LEU 187 HA -0.09 0.12 1.01 -0.75 4.35 4.64 3k2qA1 LEU 187 HB2 0.14 0.04 -0.11 -0.04 1.64 1.67 3k2qA1 LEU 187 HB3 0.05 0.01 0.19 -0.04 1.64 1.85 3k2qA1 LEU 187 HG 0.21 0.05 -0.11 -0.04 1.64 1.74 3k2qA1 LEU 187 HD13 0.05 -0.01 -0.12 -0.04 0.93 0.81 3k2qA1 LEU 187 HD23 0.10 0.00 -0.16 -0.04 0.89 0.79 3k2qA1 GLU 188 H -0.02 0.47 0.32 -0.55 8.60 8.83 3k2qA1 GLU 188 HA -0.08 0.41 0.81 -0.75 4.29 4.67 3k2qA1 GLU 188 HB2 -0.15 -0.06 0.11 -0.04 2.09 1.95 3k2qA1 GLU 188 HB3 -0.05 0.03 0.32 -0.04 1.99 2.25 3k2qA1 GLU 188 HG2 -0.07 -0.10 -0.25 -0.04 2.34 1.89 3k2qA1 GLU 188 HG3 -0.12 0.14 -0.03 -0.04 2.34 2.28 3k2qA1 VAL 189 H -0.04 0.64 0.36 -0.55 8.24 8.64 3k2qA1 VAL 189 HA 0.04 0.08 0.95 -0.75 4.13 4.45 3k2qA1 VAL 189 HB 0.07 -0.10 0.06 -0.04 2.12 2.11 3k2qA1 VAL 189 HG13 0.03 0.06 -0.19 -0.04 0.97 0.84 3k2qA1 VAL 189 HG23 0.00 0.08 -0.25 -0.04 0.95 0.74 3k2qA1 MET 190 H 0.06 0.12 0.14 -0.55 8.47 8.23 3k2qA1 MET 190 HA -0.00 0.08 0.52 -0.75 4.52 4.37 3k2qA1 MET 190 HB2 0.07 0.04 0.08 -0.04 2.15 2.30 3k2qA1 MET 190 HB3 0.06 -0.05 0.05 -0.04 2.03 2.05 3k2qA1 MET 190 HG2 0.03 0.01 0.03 -0.04 2.63 2.65 3k2qA1 MET 190 HG3 0.03 -0.01 -0.01 -0.04 2.56 2.54 3k2qA1 MET 190 HE3 0.08 -0.00 -0.03 -0.04 2.10 2.12 3k2qA1 GLY 191 H 0.01 0.07 0.11 -0.55 8.43 8.07 3k2qA1 GLY 191 HA2 0.07 -0.10 0.42 -0.51 4.01 3.89 3k2qA1 GLY 191 HA3 0.07 0.28 0.99 -0.51 4.01 4.83 3k2qA1 ARG 192 H -0.07 0.03 0.21 -0.55 8.46 8.07 3k2qA1 ARG 192 HA -0.18 0.19 0.62 -0.75 4.34 4.22 3k2qA1 ARG 192 HB2 -0.28 -0.13 0.18 -0.04 1.90 1.64 3k2qA1 ARG 192 HB3 -0.99 0.12 -0.04 -0.04 1.80 0.85 3k2qA1 ARG 192 HG2 -0.17 0.11 -0.06 -0.04 1.67 1.51 3k2qA1 ARG 192 HG3 -0.12 -0.10 -0.00 -0.04 1.67 1.40 3k2qA1 ARG 192 HD2 -0.19 0.09 -0.02 -0.04 3.22 3.06 3k2qA1 ARG 192 HD3 -0.08 0.05 -0.01 -0.04 3.22 3.14 3k2qA1 HIS 193 H -0.09 -0.14 0.14 -0.55 8.41 7.79 3k2qA1 HIS 193 HA 0.02 0.39 0.95 -0.75 4.63 5.24 3k2qA1 HIS 193 HB2 0.04 -0.06 -0.00 -0.04 3.26 3.20 3k2qA1 HIS 193 HB3 0.02 0.10 0.09 -0.04 3.20 3.36 3k2qA1 HIS 193 HD2 0.02 0.14 -0.08 -0.04 6.97 7.01 3k2qA1 HIS 193 HE1 0.03 -0.02 -0.00 -0.04 7.75 7.71 3k2qA1 ALA 194 H 0.10 -0.16 0.06 -0.55 8.40 7.86 3k2qA1 ALA 194 HA 0.03 0.25 0.89 -0.75 4.34 4.75 3k2qA1 ALA 194 HB3 0.30 -0.00 0.09 -0.04 1.41 1.75 3k2qA1 GLY 195 H -0.17 0.23 0.14 -0.55 8.43 8.08 3k2qA1 GLY 195 HA2 0.13 0.22 0.90 -0.51 4.01 4.76 3k2qA1 GLY 195 HA3 0.21 0.09 0.36 -0.51 4.01 4.17 3k2qA1 TRP 196 H 0.16 0.12 -0.13 -0.55 7.97 7.58 3k2qA1 TRP 196 HA 0.19 0.13 0.36 -0.75 4.62 4.54 3k2qA1 TRP 196 HB2 -0.00 -0.03 -0.00 -0.04 3.23 3.16 3k2qA1 TRP 196 HB3 -0.32 0.05 -0.06 -0.04 3.23 2.86 3k2qA1 TRP 196 HD1 -0.05 -0.06 0.05 -0.04 7.22 7.12 3k2qA1 TRP 196 HE1 -0.09 0.16 0.03 -0.04 10.20 10.26 3k2qA1 TRP 196 HE3 0.12 -0.04 0.01 -0.04 7.59 7.64 3k2qA1 TRP 196 HZ2 -0.16 0.15 -0.25 -0.04 7.44 7.14 3k2qA1 TRP 196 HZ3 -0.02 0.02 0.01 -0.04 7.13 7.09 3k2qA1 TRP 196 HH2 -0.28 0.04 0.02 -0.04 7.19 6.93 3k2qA1 ILE 197 H 0.41 0.07 -0.21 -0.55 8.25 7.97 3k2qA1 ILE 197 HA 0.36 0.11 0.41 -0.75 4.18 4.30 3k2qA1 ILE 197 HB 0.19 0.14 0.04 -0.04 1.89 2.22 3k2qA1 ILE 197 HG12 0.27 0.04 -0.02 -0.04 1.49 1.74 3k2qA1 ILE 197 HG13 0.41 -0.04 -0.02 -0.04 1.21 1.52 3k2qA1 ILE 197 HG23 0.11 -0.03 -0.16 -0.04 0.93 0.81 3k2qA1 ILE 197 HD13 0.16 -0.03 -0.21 -0.04 0.88 0.76 3k2qA1 ALA 198 H 0.15 0.07 -0.18 -0.55 8.40 7.90 3k2qA1 ALA 198 HA 0.00 0.03 0.28 -0.75 4.34 3.91 3k2qA1 ALA 198 HB3 -0.11 0.03 0.01 -0.04 1.41 1.30 3k2qA1 ALA 199 H 0.27 0.50 -0.33 -0.55 8.40 8.29 3k2qA1 ALA 199 HA 0.30 0.02 0.31 -0.75 4.34 4.22 3k2qA1 ALA 199 HB3 0.35 0.04 0.04 -0.04 1.41 1.79 3k2qA1 ALA 200 H 0.21 0.36 -0.36 -0.55 8.40 8.07 3k2qA1 ALA 200 HA 0.09 0.00 0.35 -0.75 4.34 4.03 3k2qA1 ALA 200 HB3 -0.00 0.05 0.14 -0.04 1.41 1.56 3k2qA1 GLY 201 H 0.04 0.41 -0.45 -0.55 8.43 7.89 3k2qA1 GLY 201 HA2 -0.01 0.02 0.23 -0.51 4.01 3.74 3k2qA1 GLY 201 HA3 -0.01 0.03 0.27 -0.51 4.01 3.79 3k2qA1 GLY 202 H 0.04 0.40 -0.26 -0.55 8.43 8.08 3k2qA1 GLY 202 HA2 0.00 0.10 0.48 -0.51 4.01 4.08 3k2qA1 GLY 202 HA3 0.04 -0.03 0.34 -0.51 4.01 3.86 3k2qA1 LEU 203 H 0.01 0.38 -0.42 -0.55 8.37 7.80 3k2qA1 LEU 203 HA -0.01 0.03 0.36 -0.75 4.35 3.98 3k2qA1 LEU 203 HB2 -0.02 0.17 0.07 -0.04 1.64 1.83 3k2qA1 LEU 203 HB3 -0.03 -0.04 0.06 -0.04 1.64 1.59 3k2qA1 LEU 203 HG -0.03 -0.07 -0.03 -0.04 1.64 1.48 3k2qA1 LEU 203 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.87 3k2qA1 LEU 203 HD23 0.04 -0.01 0.02 -0.04 0.89 0.90 3k2qA1 ALA 204 H -0.02 0.34 -0.52 -0.55 8.40 7.66 3k2qA1 ALA 204 HA -0.03 -0.02 0.46 -0.75 4.34 3.99 3k2qA1 ALA 204 HB3 -0.03 -0.01 0.01 -0.04 1.41 1.34 3k2qA1 GLY 205 H -0.04 0.28 0.08 -0.55 8.43 8.21 3k2qA1 GLY 205 HA2 -0.04 -0.00 0.89 -0.51 4.01 4.35 3k2qA1 GLY 205 HA3 -0.07 0.23 0.16 -0.51 4.01 3.82 3k2qA1 GLN 206 H -0.03 0.00 0.11 -0.55 8.47 8.01 3k2qA1 GLN 206 HA -0.01 0.30 1.06 -0.75 4.36 4.95 3k2qA1 GLN 206 HB2 -0.01 -0.03 0.05 -0.04 2.15 2.12 3k2qA1 GLN 206 HB3 -0.01 -0.06 -0.00 -0.04 2.02 1.91 3k2qA1 GLN 206 HG2 -0.01 -0.00 -0.03 -0.04 2.40 2.32 3k2qA1 GLN 206 HG3 -0.01 0.11 -0.29 -0.04 2.39 2.16 3k2qA1 GLN 206 HE21 -0.00 -0.04 -0.03 -0.04 6.97 6.85 3k2qA1 GLN 206 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.61 3k2qA1 SER 207 H -0.03 -0.00 0.04 -0.55 8.46 7.92 3k2qA1 SER 207 HA -0.01 0.20 0.88 -0.75 4.49 4.82 3k2qA1 SER 207 HB2 -0.01 -0.08 0.20 -0.04 3.95 4.02 3k2qA1 SER 207 HB3 -0.01 -0.01 0.02 -0.04 3.93 3.89 3k2qA1 GLU 208 H -0.01 0.14 0.17 -0.55 8.60 8.35 3k2qA1 GLU 208 HA -0.04 0.22 0.80 -0.75 4.29 4.51 3k2qA1 GLU 208 HB2 0.02 -0.05 0.10 -0.04 2.09 2.12 3k2qA1 GLU 208 HB3 0.02 0.02 0.05 -0.04 1.99 2.05 3k2qA1 GLU 208 HG2 0.04 0.03 0.03 -0.04 2.34 2.39 3k2qA1 GLU 208 HG3 0.06 -0.03 0.01 -0.04 2.34 2.33 3k2qA1 GLY 209 H -0.19 0.24 0.08 -0.55 8.43 8.01 3k2qA1 GLY 209 HA2 -1.69 0.02 0.33 -0.51 4.01 2.16 3k2qA1 GLY 209 HA3 -0.53 0.19 0.80 -0.51 4.01 3.96 3k2qA1 GLU 210 H -0.17 0.10 -0.51 -0.55 8.60 7.48 3k2qA1 GLU 210 HA -0.11 0.24 0.86 -0.75 4.29 4.53 3k2qA1 GLU 210 HB2 -0.06 0.10 -0.00 -0.04 2.09 2.08 3k2qA1 GLU 210 HB3 -0.05 0.01 -0.06 -0.04 1.99 1.85 3k2qA1 GLU 210 HG2 -0.08 -0.04 -0.29 -0.04 2.34 1.88 3k2qA1 GLU 210 HG3 -0.08 0.11 -0.11 -0.04 2.34 2.22 3k2qA1 PRO 211 HA -0.61 -0.17 0.31 -0.51 4.44 3.46 3k2qA1 PRO 211 HB2 -0.06 0.07 -0.04 -0.04 2.28 2.21 3k2qA1 PRO 211 HB3 -0.08 -0.04 0.06 -0.04 2.02 1.92 3k2qA1 PRO 211 HG2 0.21 0.05 0.02 -0.04 2.03 2.26 3k2qA1 PRO 211 HG3 -0.15 -0.01 0.05 -0.04 2.03 1.88 3k2qA1 PRO 211 HD2 -0.03 0.12 0.12 -0.04 3.68 3.85 3k2qA1 PRO 211 HD3 -0.04 0.24 0.24 -0.04 3.65 4.06 3k2qA1 PRO 212 HA -0.20 -0.05 0.43 -0.51 4.44 4.11 3k2qA1 PRO 212 HB2 -0.03 0.04 -0.07 -0.04 2.28 2.18 3k2qA1 PRO 212 HB3 -0.02 -0.02 -0.02 -0.04 2.02 1.92 3k2qA1 PRO 212 HG2 -0.03 0.01 0.02 -0.04 2.03 1.99 3k2qA1 PRO 212 HG3 -0.02 -0.08 -0.36 -0.04 2.03 1.53 3k2qA1 PRO 212 HD2 -0.05 0.15 0.57 -0.04 3.68 4.31 3k2qA1 PRO 212 HD3 -0.04 0.15 -0.01 -0.04 3.65 3.71 3k2qA1 HIS 213 H -0.25 0.15 0.23 -0.55 8.41 8.01 3k2qA1 HIS 213 HA -0.04 0.13 0.43 -0.75 4.63 4.40 3k2qA1 HIS 213 HB2 -0.05 -0.05 0.03 -0.04 3.26 3.14 3k2qA1 HIS 213 HB3 -0.02 0.03 0.04 -0.04 3.20 3.20 3k2qA1 HIS 213 HD2 -0.30 -0.08 -0.20 -0.04 6.97 6.34 3k2qA1 HIS 213 HE1 -1.09 0.02 -0.11 -0.04 7.75 6.52 3k2qA1 VAL 214 H 0.05 0.28 0.03 -0.55 8.24 8.06 3k2qA1 VAL 214 HA 0.08 0.33 0.90 -0.75 4.13 4.68 3k2qA1 VAL 214 HB 0.04 -0.11 -0.04 -0.04 2.12 1.97 3k2qA1 VAL 214 HG13 -0.13 -0.02 -0.24 -0.04 0.97 0.53 3k2qA1 VAL 214 HG23 -0.17 -0.00 -0.31 -0.04 0.95 0.42 3k2qA1 ILE 215 H 0.13 0.36 0.09 -0.55 8.25 8.28 3k2qA1 ILE 215 HA -0.14 0.22 0.98 -0.75 4.18 4.48 3k2qA1 ILE 215 HB -0.28 -0.05 -0.15 -0.04 1.89 1.37 3k2qA1 ILE 215 HG12 -0.09 0.01 -0.12 -0.04 1.49 1.25 3k2qA1 ILE 215 HG13 -0.01 0.09 -0.36 -0.04 1.21 0.89 3k2qA1 ILE 215 HG23 -0.81 -0.01 -0.33 -0.04 0.93 -0.26 3k2qA1 ILE 215 HD13 0.04 -0.01 -0.08 -0.04 0.88 0.79 3k2qA1 LEU 216 H -0.17 0.45 0.17 -0.55 8.37 8.28 3k2qA1 LEU 216 HA 0.07 0.19 0.77 -0.75 4.35 4.63 3k2qA1 LEU 216 HB2 -0.17 -0.19 0.23 -0.04 1.64 1.47 3k2qA1 LEU 216 HB3 -0.12 0.10 -0.01 -0.04 1.64 1.57 3k2qA1 LEU 216 HG -0.10 -0.04 -0.20 -0.04 1.64 1.26 3k2qA1 LEU 216 HD13 -0.52 -0.00 -0.10 -0.04 0.93 0.26 3k2qA1 LEU 216 HD23 0.19 0.04 -0.17 -0.04 0.89 0.91 3k2qA1 PHE 217 H 0.17 0.34 0.21 -0.55 8.34 8.50 3k2qA1 PHE 217 HA -0.02 0.08 0.72 -0.75 4.62 4.65 3k2qA1 PHE 217 HB2 -0.02 0.10 0.13 -0.04 3.15 3.31 3k2qA1 PHE 217 HB3 -0.06 -0.18 0.04 -0.04 3.06 2.82 3k2qA1 PHE 217 HD2 -0.01 0.08 0.05 -0.04 7.28 7.35 3k2qA1 PHE 217 HE2 0.02 -0.04 -0.17 -0.04 7.38 7.16 3k2qA1 PHE 217 HZ 0.02 -0.01 -0.27 -0.04 7.32 7.02 3k2qA1 PRO 218 HA 0.01 0.22 0.43 -0.51 4.44 4.59 3k2qA1 PRO 218 HB2 0.02 0.08 -0.12 -0.04 2.28 2.22 3k2qA1 PRO 218 HB3 -0.02 0.08 -0.15 -0.04 2.02 1.89 3k2qA1 PRO 218 HG2 0.03 -0.01 -0.51 -0.04 2.03 1.51 3k2qA1 PRO 218 HG3 0.03 0.04 -0.69 -0.04 2.03 1.37 3k2qA1 PRO 218 HD2 0.15 -0.09 0.05 -0.04 3.68 3.75 3k2qA1 PRO 218 HD3 0.03 0.14 -0.01 -0.04 3.65 3.78 3k2qA1 GLU 219 H 0.07 -0.07 -0.36 -0.55 8.60 7.69 3k2qA1 GLU 219 HA -0.02 0.13 0.45 -0.75 4.29 4.10 3k2qA1 GLU 219 HB2 -0.13 -0.03 -0.01 -0.04 2.09 1.88 3k2qA1 GLU 219 HB3 -0.11 0.04 0.07 -0.04 1.99 1.94 3k2qA1 GLU 219 HG2 -0.19 0.06 0.08 -0.04 2.34 2.24 3k2qA1 GLU 219 HG3 -0.07 0.12 0.03 -0.04 2.34 2.38 3k2qA1 ILE 220 H 0.08 0.18 -0.44 -0.55 8.25 7.51 3k2qA1 ILE 220 HA -0.01 0.18 0.91 -0.75 4.18 4.52 3k2qA1 ILE 220 HB 0.12 -0.04 0.15 -0.04 1.89 2.09 3k2qA1 ILE 220 HG12 -0.02 -0.22 -0.11 -0.04 1.49 1.10 3k2qA1 ILE 220 HG13 0.02 0.11 0.08 -0.04 1.21 1.38 3k2qA1 ILE 220 HG23 -0.04 0.05 -0.05 -0.04 0.93 0.85 3k2qA1 ILE 220 HD13 -0.08 0.04 -0.05 -0.04 0.88 0.75 3k2qA1 PRO 221 HA 0.03 0.30 0.58 -0.51 4.44 4.85 3k2qA1 PRO 221 HB2 0.06 -0.07 -0.06 -0.04 2.28 2.17 3k2qA1 PRO 221 HB3 0.06 0.23 0.09 -0.04 2.02 2.35 3k2qA1 PRO 221 HG2 0.01 -0.05 0.08 -0.04 2.03 2.03 3k2qA1 PRO 221 HG3 0.02 -0.01 0.06 -0.04 2.03 2.06 3k2qA1 PRO 221 HD2 -0.01 0.03 0.27 -0.04 3.68 3.93 3k2qA1 PRO 221 HD3 0.01 0.18 0.14 -0.04 3.65 3.94 3k2qA1 PHE 222 H -0.00 0.63 0.38 -0.55 8.34 8.79 3k2qA1 PHE 222 HA -0.03 0.02 0.48 -0.75 4.62 4.34 3k2qA1 PHE 222 HB2 -0.31 0.07 0.02 -0.04 3.15 2.88 3k2qA1 PHE 222 HB3 -0.78 0.01 -0.01 -0.04 3.06 2.24 3k2qA1 PHE 222 HD2 -0.28 0.05 -0.10 -0.04 7.28 6.91 3k2qA1 PHE 222 HE2 -0.45 -0.01 -0.10 -0.04 7.38 6.78 3k2qA1 PHE 222 HZ -0.25 -0.01 -0.07 -0.04 7.32 6.95 3k2qA1 ASN 223 H -0.10 0.26 0.12 -0.55 8.53 8.26 3k2qA1 ASN 223 HA -0.13 0.17 0.78 -0.75 4.76 4.83 3k2qA1 ARG 224 H -0.45 0.36 -0.03 -0.55 8.46 7.79 3k2qA1 ARG 224 HA -0.64 0.03 0.27 -0.75 4.34 3.24 3k2qA1 ARG 224 HB2 -0.01 0.08 0.06 -0.04 1.90 2.00 3k2qA1 ARG 224 HB3 -0.04 -0.00 0.11 -0.04 1.80 1.83 3k2qA1 ARG 224 HG2 0.04 0.02 -0.32 -0.04 1.67 1.36 3k2qA1 ARG 224 HG3 0.12 -0.06 -0.11 -0.04 1.67 1.59 3k2qA1 ARG 224 HD2 0.18 0.01 -0.03 -0.04 3.22 3.34 3k2qA1 ARG 224 HD3 0.08 0.02 -0.03 -0.04 3.22 3.25 3k2qA1 GLU 225 H -0.04 0.12 -0.19 -0.55 8.60 7.94 3k2qA1 GLU 225 HA 0.02 0.10 0.39 -0.75 4.29 4.05 3k2qA1 LYS 226 H 0.03 0.15 -0.18 -0.55 8.42 7.87 3k2qA1 LYS 226 HA 0.10 0.07 0.42 -0.75 4.32 4.15 3k2qA1 PHE 227 H 0.21 0.49 -0.18 -0.55 8.34 8.30 3k2qA1 PHE 227 HA -0.30 0.06 0.41 -0.75 4.62 4.03 3k2qA1 PHE 227 HB2 0.08 -0.01 -0.05 -0.04 3.15 3.13 3k2qA1 PHE 227 HB3 -0.08 0.09 0.11 -0.04 3.06 3.15 3k2qA1 PHE 227 HD2 -0.13 0.02 -0.09 -0.04 7.28 7.05 3k2qA1 PHE 227 HE2 -0.04 -0.00 -0.12 -0.04 7.38 7.18 3k2qA1 PHE 227 HZ -0.03 -0.00 -0.16 -0.04 7.32 7.09 3k2qA1 LEU 228 H 0.14 0.73 0.07 -0.55 8.37 8.77 3k2qA1 LEU 228 HA -0.31 -0.04 0.31 -0.75 4.35 3.55 3k2qA1 LEU 228 HB2 0.04 0.14 0.12 -0.04 1.64 1.90 3k2qA1 LEU 228 HB3 -0.01 0.04 -0.10 -0.04 1.64 1.53 3k2qA1 LEU 228 HG 0.03 -0.01 -0.09 -0.04 1.64 1.52 3k2qA1 LEU 228 HD13 0.31 -0.02 -0.06 -0.04 0.93 1.12 3k2qA1 LEU 228 HD23 0.06 0.01 -0.10 -0.04 0.89 0.82 3k2qA1 GLU 229 H -0.03 0.37 -0.54 -0.55 8.60 7.86 3k2qA1 GLU 229 HA -0.05 0.10 0.63 -0.75 4.29 4.22 3k2qA1 GLU 229 HB2 -0.01 -0.04 0.07 -0.04 2.09 2.07 3k2qA1 GLU 229 HB3 -0.00 0.04 0.06 -0.04 1.99 2.05 3k2qA1 GLU 229 HG2 0.04 0.02 0.05 -0.04 2.34 2.41 3k2qA1 GLU 229 HG3 0.04 0.15 -0.08 -0.04 2.34 2.41 3k2qA1 ARG 230 H -0.09 0.45 -0.12 -0.55 8.46 8.14 3k2qA1 ARG 230 HA -0.01 0.05 0.52 -0.75 4.34 4.15 3k2qA1 ARG 230 HB2 0.14 0.01 0.13 -0.04 1.90 2.14 3k2qA1 ARG 230 HB3 -0.22 0.10 0.25 -0.04 1.80 1.89 3k2qA1 ARG 230 HG2 -0.07 -0.02 -0.03 -0.04 1.67 1.50 3k2qA1 ARG 230 HG3 -0.14 -0.04 -0.35 -0.04 1.67 1.09 3k2qA1 ARG 230 HD2 0.04 -0.04 0.05 -0.04 3.22 3.23 3k2qA1 ARG 230 HD3 0.14 -0.03 0.03 -0.04 3.22 3.32 3k2qA1 VAL 231 H -0.37 0.55 -0.08 -0.55 8.24 7.80 3k2qA1 VAL 231 HA -0.19 0.03 0.34 -0.75 4.13 3.55 3k2qA1 VAL 231 HB -0.50 -0.05 -0.04 -0.04 2.12 1.48 3k2qA1 VAL 231 HG13 -0.47 0.10 0.03 -0.04 0.97 0.59 3k2qA1 VAL 231 HG23 -0.09 0.00 -0.22 -0.04 0.95 0.60 3k2qA1 ASP 232 H -0.12 0.47 -0.14 -0.55 8.40 8.07 3k2qA1 ASP 232 HA 0.09 0.00 0.30 -0.75 4.63 4.27 3k2qA1 ASP 232 HB2 -0.01 0.12 0.16 -0.04 2.71 2.94 3k2qA1 ASP 232 HB3 -0.03 0.03 0.09 -0.04 2.70 2.75 3k2qA1 GLN 233 H -0.07 0.42 -0.52 -0.55 8.47 7.75 3k2qA1 GLN 233 HA -0.08 0.00 0.34 -0.75 4.36 3.86 3k2qA1 GLN 233 HB2 -0.04 0.04 0.14 -0.04 2.15 2.25 3k2qA1 GLN 233 HB3 -0.05 0.11 0.18 -0.04 2.02 2.22 3k2qA1 GLN 233 HG2 -0.11 -0.02 0.02 -0.04 2.40 2.24 3k2qA1 GLN 233 HG3 -0.03 -0.07 0.00 -0.04 2.39 2.25 3k2qA1 GLN 233 HE21 -0.06 -0.04 -0.12 -0.04 6.97 6.71 3k2qA1 GLN 233 HE22 -0.27 -0.01 -0.14 -0.04 7.69 7.23 3k2qA1 CYS 234 H -0.13 0.42 -0.33 -0.55 8.50 7.92 3k2qA1 CYS 234 HA -0.35 -0.01 0.50 -0.75 4.58 3.97 3k2qA1 CYS 234 HB2 -0.18 0.09 0.21 -0.04 2.97 3.04 3k2qA1 CYS 234 HB3 -0.37 0.08 0.06 -0.04 2.97 2.69 3k2qA1 VAL 235 H -0.17 0.54 -0.07 -0.55 8.24 7.99 3k2qA1 VAL 235 HA -0.15 0.00 0.16 -0.75 4.13 3.39 3k2qA1 VAL 235 HB -0.35 0.07 -0.07 -0.04 2.12 1.73 3k2qA1 VAL 235 HG13 -0.23 0.03 -0.12 -0.04 0.97 0.61 3k2qA1 VAL 235 HG23 -0.37 0.05 -0.05 -0.04 0.95 0.54 3k2qA1 ARG 236 H -0.15 0.41 -0.43 -0.55 8.46 7.74 3k2qA1 ARG 236 HA -0.08 0.20 0.85 -0.75 4.34 4.55 3k2qA1 ARG 236 HB2 -0.05 -0.05 0.18 -0.04 1.90 1.94 3k2qA1 ARG 236 HB3 -0.03 -0.02 0.01 -0.04 1.80 1.72 3k2qA1 ARG 236 HG2 -0.07 0.35 0.06 -0.04 1.67 1.96 3k2qA1 ARG 236 HG3 -0.10 0.02 -0.08 -0.04 1.67 1.47 3k2qA1 ARG 236 HD2 -0.03 -0.06 0.02 -0.04 3.22 3.11 3k2qA1 ARG 236 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 3k2qA1 ASP 237 H -0.28 0.07 -0.33 -0.55 8.40 7.30 3k2qA1 ASP 237 HA -0.24 0.10 0.82 -0.75 4.63 4.56 3k2qA1 ASP 237 HB2 -0.65 0.35 0.20 -0.04 2.71 2.56 3k2qA1 ASP 237 HB3 -1.33 -0.08 0.01 -0.04 2.70 1.26 3k2qA1 TYR 238 H -0.34 0.58 0.33 -0.55 8.29 8.32 3k2qA1 TYR 238 HA -0.01 0.15 0.94 -0.75 4.56 4.89 3k2qA1 TYR 238 HB2 -0.35 0.11 0.16 -0.04 3.06 2.93 3k2qA1 TYR 238 HB3 -0.06 0.02 0.23 -0.04 2.98 3.13 3k2qA1 TYR 238 HD2 -0.26 0.06 0.04 -0.04 7.15 6.96 3k2qA1 TYR 238 HE2 -0.04 -0.02 -0.02 -0.04 6.85 6.73 3k2qA1 GLY 239 H -0.05 0.02 0.01 -0.55 8.43 7.86 3k2qA1 GLY 239 HA2 0.03 0.10 0.43 -0.51 4.01 4.06 3k2qA1 GLY 239 HA3 0.15 0.09 0.69 -0.51 4.01 4.44 3k2qA1 TYR 240 H -0.02 0.23 -0.22 -0.55 8.29 7.73 3k2qA1 TYR 240 HA -0.07 0.20 0.66 -0.75 4.56 4.60 3k2qA1 TYR 240 HB2 0.04 -0.08 0.06 -0.04 3.06 3.04 3k2qA1 TYR 240 HB3 0.01 0.16 -0.20 -0.04 2.98 2.92 3k2qA1 TYR 240 HD2 0.10 -0.01 -0.25 -0.04 7.15 6.95 3k2qA1 TYR 240 HE2 0.11 -0.00 -0.03 -0.04 6.85 6.89 3k2qA1 CYS 241 H 0.17 0.53 0.23 -0.55 8.50 8.89 3k2qA1 CYS 241 HA -0.31 0.07 0.69 -0.75 4.58 4.27 3k2qA1 CYS 241 HB2 -0.24 0.11 -0.17 -0.04 2.97 2.63 3k2qA1 CYS 241 HB3 -0.06 0.01 0.03 -0.04 2.97 2.91 3k2qA1 VAL 242 H 0.64 0.13 0.18 -0.55 8.24 8.64 3k2qA1 VAL 242 HA 0.28 0.34 1.20 -0.75 4.13 5.19 3k2qA1 VAL 242 HB 0.31 0.06 0.02 -0.04 2.12 2.47 3k2qA1 VAL 242 HG13 0.41 0.00 -0.12 -0.04 0.97 1.22 3k2qA1 VAL 242 HG23 0.02 -0.00 0.11 -0.04 0.95 1.04 3k2qA1 VAL 243 H 0.12 0.65 0.40 -0.55 8.24 8.86 3k2qA1 VAL 243 HA 0.05 0.35 1.19 -0.75 4.13 4.96 3k2qA1 VAL 243 HB 0.11 0.02 -0.09 -0.04 2.12 2.12 3k2qA1 VAL 243 HG13 0.14 0.02 -0.24 -0.04 0.97 0.86 3k2qA1 VAL 243 HG23 0.06 -0.03 -0.16 -0.04 0.95 0.78 3k2qA1 VAL 244 H -0.02 0.69 0.34 -0.55 8.24 8.70 3k2qA1 VAL 244 HA -0.03 0.21 1.01 -0.75 4.13 4.57 3k2qA1 VAL 244 HB -0.00 0.02 0.07 -0.04 2.12 2.17 3k2qA1 VAL 244 HG13 -0.06 -0.01 0.15 -0.04 0.97 1.01 3k2qA1 VAL 244 HG23 -0.05 -0.02 -0.03 -0.04 0.95 0.82 3k2qA1 ALA 245 H -0.09 0.34 0.08 -0.55 8.40 8.19 3k2qA1 ALA 245 HA -0.15 0.15 1.07 -0.75 4.34 4.66 3k2qA1 ALA 245 HB3 -0.20 0.01 -0.08 -0.04 1.41 1.10 3k2qA1 SER 246 H -0.13 0.48 0.24 -0.55 8.46 8.50 3k2qA1 SER 246 HA -0.06 0.13 0.68 -0.75 4.49 4.48 3k2qA1 SER 246 HB2 -0.02 0.09 0.06 -0.04 3.95 4.04 3k2qA1 SER 246 HB3 -0.04 -0.06 0.15 -0.04 3.93 3.94 3k2qA1 GLU 247 H -0.08 0.47 0.22 -0.55 8.60 8.67 3k2qA1 GLU 247 HA -0.18 -0.02 0.41 -0.75 4.29 3.74 3k2qA1 GLU 247 HB2 -0.14 0.02 0.09 -0.04 2.09 2.02 3k2qA1 GLU 247 HB3 -0.12 -0.03 0.11 -0.04 1.99 1.92 3k2qA1 GLU 247 HG2 -0.06 0.04 0.05 -0.04 2.34 2.33 3k2qA1 GLU 247 HG3 -0.10 0.11 -0.36 -0.04 2.34 1.94 3k2qA1 GLY 248 H -0.10 0.12 -0.65 -0.55 8.43 7.25 3k2qA1 GLY 248 HA2 -0.11 0.07 0.57 -0.51 4.01 4.03 3k2qA1 GLY 248 HA3 -0.09 0.13 0.40 -0.51 4.01 3.93 3k2qA1 ALA 249 H -0.17 0.26 -0.43 -0.55 8.40 7.51 3k2qA1 ALA 249 HA -0.13 0.03 0.28 -0.75 4.34 3.76 3k2qA1 ALA 249 HB3 -0.34 -0.04 -0.01 -0.04 1.41 0.99 3k2qA1 GLN 250 H -0.09 0.24 0.27 -0.55 8.47 8.34 3k2qA1 GLN 250 HA -0.08 0.27 0.72 -0.75 4.36 4.52 3k2qA1 GLN 250 HB2 0.07 -0.15 0.15 -0.04 2.15 2.19 3k2qA1 GLN 250 HB3 0.01 0.03 -0.14 -0.04 2.02 1.88 3k2qA1 GLN 250 HG2 -0.00 0.12 0.13 -0.04 2.40 2.60 3k2qA1 GLN 250 HG3 0.02 0.05 -0.21 -0.04 2.39 2.22 3k2qA1 GLN 250 HE21 0.08 -0.16 0.03 -0.04 6.97 6.88 3k2qA1 GLN 250 HE22 0.03 0.09 0.09 -0.04 7.69 7.86 3k2qA1 TYR 251 H 0.25 0.18 -0.10 -0.55 8.29 8.08 3k2qA1 TYR 251 HA 0.10 0.04 0.87 -0.75 4.56 4.81 3k2qA1 TYR 251 HB2 0.05 -0.08 -0.02 -0.04 3.06 2.97 3k2qA1 TYR 251 HB3 0.06 0.01 0.07 -0.04 2.98 3.07 3k2qA1 TYR 251 HD2 0.08 0.06 -0.06 -0.04 7.15 7.19 3k2qA1 TYR 251 HE2 0.14 0.11 0.05 -0.04 6.85 7.11 3k2qA1 GLU 252 H 0.22 0.25 0.08 -0.55 8.60 8.60 3k2qA1 GLU 252 HA 0.08 0.24 0.54 -0.75 4.29 4.40 3k2qA1 GLU 252 HB2 0.06 -0.02 0.05 -0.04 2.09 2.15 3k2qA1 GLU 252 HB3 0.05 0.02 0.08 -0.04 1.99 2.10 3k2qA1 GLU 252 HG2 0.08 0.30 -0.31 -0.04 2.34 2.36 3k2qA1 GLU 252 HG3 0.12 -0.11 -0.40 -0.04 2.34 1.92 3k2qA1 ARG 255 HA 0.07 0.28 0.31 -0.75 4.34 4.25 3k2qA1 ARG 255 HB2 0.30 -0.06 0.02 -0.04 1.90 2.12 3k2qA1 ARG 255 HB3 0.44 -0.09 0.02 -0.04 1.80 2.12 3k2qA1 ARG 255 HG2 0.08 -0.07 0.02 -0.04 1.67 1.66 3k2qA1 ARG 255 HG3 0.01 0.12 0.05 -0.04 1.67 1.80 3k2qA1 ARG 255 HD2 0.09 -0.00 0.05 -0.04 3.22 3.32 3k2qA1 ARG 255 HD3 0.10 -0.04 0.00 -0.04 3.22 3.24 3k2qA1 PHE 256 H -0.08 0.04 0.06 -0.55 8.34 7.81 3k2qA1 PHE 256 HA -0.20 -0.06 0.57 -0.75 4.62 4.18 3k2qA1 PHE 256 HB2 0.02 0.26 -0.08 -0.04 3.15 3.31 3k2qA1 PHE 256 HB3 -0.10 -0.06 0.11 -0.04 3.06 2.97 3k2qA1 PHE 256 HD2 -0.06 -0.06 -0.25 -0.04 7.28 6.87 3k2qA1 PHE 256 HE2 -0.05 0.01 -0.09 -0.04 7.38 7.21 3k2qA1 PHE 256 HZ -0.04 -0.02 -0.08 -0.04 7.32 7.13 3k2qA1 GLY 273 HA2 -0.43 0.02 0.28 -0.51 4.01 3.36 3k2qA1 GLY 273 HA3 -0.27 -0.10 0.27 -0.51 4.01 3.40 3k2qA1 VAL 274 H -0.36 0.09 0.15 -0.55 8.24 7.57 3k2qA1 VAL 274 HA -0.39 0.09 -0.81 -0.75 4.13 2.27 3k2qA1 VAL 274 HB -0.29 -0.05 -0.03 -0.04 2.12 1.71 3k2qA1 VAL 274 HG13 -0.34 0.00 -0.22 -0.04 0.97 0.37 3k2qA1 VAL 274 HG23 -0.37 0.01 0.19 -0.04 0.95 0.73 3k2qA1 ALA 275 H -0.35 0.06 -0.11 -0.55 8.40 7.46 3k2qA1 ALA 275 HA -0.31 0.05 0.45 -0.75 4.34 3.77 3k2qA1 ALA 275 HB3 -0.39 0.01 0.05 -0.04 1.41 1.03 3k2qA1 PRO 276 HA -1.08 0.08 0.61 -0.51 4.44 3.54 3k2qA1 PRO 276 HB2 -0.59 0.10 -0.03 -0.04 2.28 1.73 3k2qA1 PRO 276 HB3 -1.99 0.03 0.04 -0.04 2.02 0.06 3k2qA1 PRO 276 HG2 -0.53 0.26 -0.01 -0.04 2.03 1.71 3k2qA1 PRO 276 HG3 -0.93 0.05 -0.02 -0.04 2.03 1.09 3k2qA1 PRO 276 HD2 -0.61 0.02 -0.14 -0.04 3.68 2.91 3k2qA1 PRO 276 HD3 -1.65 0.10 -0.13 -0.04 3.65 1.93 3k2qA1 ALA 277 H -0.37 0.24 -0.50 -0.55 8.40 7.23 3k2qA1 ALA 277 HA -0.13 0.10 0.62 -0.75 4.34 4.18 3k2qA1 ALA 277 HB3 -0.10 0.06 0.12 -0.04 1.41 1.45 3k2qA1 LEU 278 H -0.25 0.34 0.04 -0.55 8.37 7.96 3k2qA1 LEU 278 HA -0.05 0.05 0.85 -0.75 4.35 4.44 3k2qA1 LEU 278 HB2 -0.19 0.07 -0.03 -0.04 1.64 1.46 3k2qA1 LEU 278 HB3 -0.01 -0.02 -0.23 -0.04 1.64 1.34 3k2qA1 LEU 278 HG -0.38 -0.00 0.06 -0.04 1.64 1.28 3k2qA1 LEU 278 HD13 -0.34 0.02 -0.11 -0.04 0.93 0.46 3k2qA1 LEU 278 HD23 -0.84 0.00 -0.05 -0.04 0.89 -0.04 3k2qA1 ALA 279 H -0.26 0.46 -0.25 -0.55 8.40 7.79 3k2qA1 ALA 279 HA -0.20 0.02 0.50 -0.75 4.34 3.90 3k2qA1 ALA 279 HB3 -0.60 0.03 0.02 -0.04 1.41 0.81 3k2qA1 ASN 280 H -0.26 0.47 -0.33 -0.55 8.53 7.86 3k2qA1 ASN 280 HA -0.15 0.01 0.37 -0.75 4.76 4.23 3k2qA1 ASN 280 HB2 -0.11 0.10 0.18 -0.04 2.88 3.01 3k2qA1 ASN 280 HB3 -0.07 0.11 0.15 -0.04 2.79 2.94 3k2qA1 ASN 280 HD21 0.00 -0.02 -0.04 -0.04 7.03 6.94 3k2qA1 ASN 280 HD22 -0.01 0.03 -0.07 -0.04 7.74 7.65 3k2qA1 MET 281 H -0.04 0.34 -0.31 -0.55 8.47 7.92 3k2qA1 MET 281 HA 0.05 0.03 0.35 -0.75 4.52 4.20 3k2qA1 MET 281 HB2 0.14 0.13 0.22 -0.04 2.15 2.61 3k2qA1 MET 281 HB3 0.21 -0.03 -0.03 -0.04 2.03 2.14 3k2qA1 MET 281 HG2 0.13 -0.02 0.02 -0.04 2.63 2.72 3k2qA1 MET 281 HG3 0.07 0.13 0.07 -0.04 2.56 2.79 3k2qA1 MET 281 HE3 0.16 0.01 -0.07 -0.04 2.10 2.15 3k2qA1 VAL 282 H 0.06 0.37 -0.14 -0.55 8.24 7.98 3k2qA1 VAL 282 HA 0.04 0.02 0.32 -0.75 4.13 3.75 3k2qA1 VAL 282 HB 0.09 -0.02 -0.02 -0.04 2.12 2.13 3k2qA1 VAL 282 HG13 0.07 0.01 -0.02 -0.04 0.97 0.98 3k2qA1 VAL 282 HG23 0.06 0.05 0.01 -0.04 0.95 1.02 3k2qA1 LYS 283 H -0.02 0.48 -0.31 -0.55 8.42 8.01 3k2qA1 LYS 283 HA 0.11 0.07 0.41 -0.75 4.32 4.15 3k2qA1 LYS 283 HB2 0.17 0.04 0.07 -0.04 1.87 2.10 3k2qA1 LYS 283 HB3 0.05 0.01 0.18 -0.04 1.79 2.00 3k2qA1 LYS 283 HG2 0.11 0.00 -0.24 -0.04 1.46 1.29 3k2qA1 LYS 283 HG3 0.19 0.05 -0.06 -0.04 1.46 1.60 3k2qA1 LYS 283 HD2 0.60 -0.03 -0.03 -0.04 1.69 2.19 3k2qA1 LYS 283 HD3 0.20 -0.03 -0.03 -0.04 1.68 1.78 3k2qA1 LYS 283 HE2 0.10 -0.00 -0.05 -0.04 2.99 3.00 3k2qA1 LYS 283 HE3 0.13 0.04 -0.05 -0.04 2.99 3.06 3k2qA1 GLN 284 H 0.02 0.60 0.09 -0.55 8.47 8.63 3k2qA1 GLN 284 HA 0.02 0.04 0.39 -0.75 4.36 4.05 3k2qA1 GLN 284 HB2 0.02 0.11 0.12 -0.04 2.15 2.36 3k2qA1 GLN 284 HB3 0.02 -0.03 0.03 -0.04 2.02 2.00 3k2qA1 GLN 284 HG2 0.03 -0.01 0.05 -0.04 2.40 2.42 3k2qA1 GLN 284 HG3 0.03 -0.01 0.07 -0.04 2.39 2.44 3k2qA1 GLN 284 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 3k2qA1 GLN 284 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 3k2qA1 ALA 285 H 0.01 0.28 -0.49 -0.55 8.40 7.65 3k2qA1 ALA 285 HA -0.01 0.18 0.96 -0.75 4.34 4.72 3k2qA1 ALA 285 HB3 0.02 -0.03 0.00 -0.04 1.41 1.36 3k2qA1 LEU 286 H -0.04 0.60 0.14 -0.55 8.37 8.52 3k2qA1 LEU 286 HA -0.15 0.19 0.98 -0.75 4.35 4.62 3k2qA1 LEU 286 HB2 -0.15 -0.00 0.11 -0.04 1.64 1.56 3k2qA1 LEU 286 HB3 -0.35 -0.02 0.12 -0.04 1.64 1.34 3k2qA1 LEU 286 HG -0.03 -0.08 -0.09 -0.04 1.64 1.39 3k2qA1 LEU 286 HD13 -0.00 0.02 0.05 -0.04 0.93 0.96 3k2qA1 LEU 286 HD23 -0.05 0.09 -0.21 -0.04 0.89 0.69 3k2qA1 GLY 287 H -0.06 0.39 0.27 -0.55 8.43 8.49 3k2qA1 GLY 287 HA2 0.00 0.09 0.39 -0.51 4.01 3.98 3k2qA1 GLY 287 HA3 -0.07 0.02 0.39 -0.51 4.01 3.84 3k2qA1 HIS 288 H -0.11 0.04 -0.43 -0.55 8.41 7.36 3k2qA1 HIS 288 HA 0.06 0.14 0.51 -0.75 4.63 4.59 3k2qA1 HIS 288 HB2 0.08 -0.10 -0.12 -0.04 3.26 3.08 3k2qA1 HIS 288 HB3 0.08 0.03 -0.08 -0.04 3.20 3.19 3k2qA1 HIS 288 HD2 -0.01 -0.11 -0.10 -0.04 6.97 6.71 3k2qA1 HIS 288 HE1 0.00 0.00 -0.04 -0.04 7.75 7.67 3k2qA1 LYS 289 H 0.17 0.21 0.15 -0.55 8.42 8.39 3k2qA1 LYS 289 HA 0.06 0.05 0.50 -0.75 4.32 4.17 3k2qA1 LYS 289 HB2 0.06 0.11 0.09 -0.04 1.87 2.09 3k2qA1 LYS 289 HB3 0.08 -0.06 0.07 -0.04 1.79 1.84 3k2qA1 LYS 289 HG2 -0.02 0.03 -0.06 -0.04 1.46 1.37 3k2qA1 LYS 289 HG3 -0.06 0.00 0.06 -0.04 1.46 1.42 3k2qA1 LYS 289 HD2 0.02 0.12 -0.06 -0.04 1.69 1.74 3k2qA1 LYS 289 HD3 0.04 -0.12 -0.22 -0.04 1.68 1.34 3k2qA1 LYS 289 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 3k2qA1 LYS 289 HE3 -0.03 0.01 0.02 -0.04 2.99 2.94 3k2qA1 TYR 290 H -0.24 0.13 0.22 -0.55 8.29 7.85 3k2qA1 TYR 290 HA 0.18 0.27 1.14 -0.75 4.56 5.39 3k2qA1 TYR 290 HB2 0.18 -0.04 0.15 -0.04 3.06 3.31 3k2qA1 TYR 290 HB3 0.15 0.06 -0.06 -0.04 2.98 3.08 3k2qA1 TYR 290 HD2 0.23 0.07 -0.13 -0.04 7.15 7.28 3k2qA1 TYR 290 HE2 0.42 -0.02 -0.07 -0.04 6.85 7.14 3k2qA1 HIS 291 H 0.44 0.53 0.42 -0.55 8.41 9.26 3k2qA1 HIS 291 HA 0.05 0.07 0.65 -0.75 4.63 4.65 3k2qA1 HIS 291 HB2 0.27 0.00 -0.15 -0.04 3.26 3.34 3k2qA1 HIS 291 HB3 0.49 -0.02 -0.07 -0.04 3.20 3.55 3k2qA1 HIS 291 HD2 -0.03 0.01 0.10 -0.04 6.97 7.00 3k2qA1 HIS 291 HE1 -0.07 -0.02 0.02 -0.04 7.75 7.64 3k2qA1 TRP 292 H -0.05 0.27 0.24 -0.55 7.97 7.88 3k2qA1 TRP 292 HA -0.42 0.34 1.02 -0.75 4.62 4.80 3k2qA1 TRP 292 HB2 -0.12 0.01 0.14 -0.04 3.23 3.21 3k2qA1 TRP 292 HB3 0.01 -0.02 -0.21 -0.04 3.23 2.97 3k2qA1 TRP 292 HD1 -0.02 -0.03 -0.49 -0.04 7.22 6.64 3k2qA1 TRP 292 HE1 0.01 -0.01 -0.12 -0.04 10.20 10.03 3k2qA1 TRP 292 HE3 0.28 -0.01 -0.15 -0.04 7.59 7.67 3k2qA1 TRP 292 HZ2 0.03 0.01 -0.04 -0.04 7.44 7.40 3k2qA1 TRP 292 HZ3 0.38 0.04 -0.05 -0.04 7.13 7.47 3k2qA1 TRP 292 HH2 0.08 0.03 -0.02 -0.04 7.19 7.24 3k2qA1 ALA 293 H 0.12 0.51 0.47 -0.55 8.40 8.95 3k2qA1 ALA 293 HA 0.18 0.16 0.74 -0.75 4.34 4.66 3k2qA1 ALA 293 HB3 0.25 0.01 -0.02 -0.04 1.41 1.61 3k2qA1 VAL 294 H 0.17 0.30 0.06 -0.55 8.24 8.22 3k2qA1 VAL 294 HA 0.08 0.18 0.98 -0.75 4.13 4.62 3k2qA1 VAL 294 HB 0.13 0.05 0.16 -0.04 2.12 2.41 3k2qA1 VAL 294 HG13 0.00 -0.01 -0.05 -0.04 0.97 0.87 3k2qA1 VAL 294 HG23 0.12 -0.00 -0.15 -0.04 0.95 0.89 3k2qA1 ALA 295 H 0.10 0.36 0.13 -0.55 8.40 8.46 3k2qA1 ALA 295 HA 0.15 0.12 0.42 -0.75 4.34 4.27 3k2qA1 ALA 295 HB3 0.24 0.00 0.09 -0.04 1.41 1.70 3k2qA1 ASP 296 H 0.03 0.11 -0.11 -0.55 8.40 7.89 3k2qA1 ASP 296 HA -0.05 0.02 0.28 -0.75 4.63 4.13 3k2qA1 ASP 296 HB2 -0.05 0.11 -0.12 -0.04 2.71 2.61 3k2qA1 ASP 296 HB3 -0.03 0.14 0.06 -0.04 2.70 2.82 3k2qA1 TYR 297 H -0.09 0.20 0.19 -0.55 8.29 8.05 3k2qA1 TYR 297 HA -0.02 -0.03 0.29 -0.75 4.56 4.05 3k2qA1 TYR 297 HB2 0.00 0.08 0.11 -0.04 3.06 3.21 3k2qA1 TYR 297 HB3 -0.01 0.04 0.04 -0.04 2.98 3.01 3k2qA1 TYR 297 HD2 0.00 0.00 0.01 -0.04 7.15 7.12 3k2qA1 TYR 297 HE2 0.01 0.01 0.01 -0.04 6.85 6.83 3k2qA1 LEU 298 H 0.08 0.57 -0.44 -0.55 8.37 8.04 3k2qA1 LEU 298 HA -0.01 0.05 0.34 -0.75 4.35 3.98 3k2qA1 LEU 298 HB2 0.09 0.41 0.21 -0.04 1.64 2.30 3k2qA1 LEU 298 HB3 0.03 -0.03 -0.06 -0.04 1.64 1.54 3k2qA1 LEU 298 HG 0.07 -0.01 0.03 -0.04 1.64 1.69 3k2qA1 LEU 298 HD13 0.07 0.00 0.00 -0.04 0.93 0.96 3k2qA1 LEU 298 HD23 0.14 0.01 0.03 -0.04 0.89 1.02 3k2qA1 GLN 299 H -0.06 0.40 -0.18 -0.55 8.47 8.07 3k2qA1 GLN 299 HA -1.34 0.13 0.42 -0.75 4.36 2.81 3k2qA1 GLN 299 HB2 0.10 0.00 0.06 -0.04 2.15 2.27 3k2qA1 GLN 299 HB3 0.25 0.01 0.07 -0.04 2.02 2.31 3k2qA1 GLN 299 HG2 0.04 0.58 0.08 -0.04 2.40 3.06 3k2qA1 GLN 299 HG3 0.04 -0.06 -0.11 -0.04 2.39 2.21 3k2qA1 GLN 299 HE21 0.06 -0.13 0.10 -0.04 6.97 6.96 3k2qA1 GLN 299 HE22 0.06 0.22 0.05 -0.04 7.69 7.98 3k2qA1 ARG 300 H -0.04 0.25 -0.35 -0.55 8.46 7.77 3k2qA1 ARG 300 HA -0.06 0.13 0.80 -0.75 4.34 4.46 3k2qA1 ARG 300 HB2 -0.01 0.01 0.19 -0.04 1.90 2.05 3k2qA1 ARG 300 HB3 0.03 -0.08 0.03 -0.04 1.80 1.74 3k2qA1 ARG 300 HG2 0.14 -0.09 -0.02 -0.04 1.67 1.66 3k2qA1 ARG 300 HG3 0.02 0.35 -0.07 -0.04 1.67 1.93 3k2qA1 ARG 300 HD2 -0.18 -0.01 -0.06 -0.04 3.22 2.93 3k2qA1 ARG 300 HD3 -0.06 0.11 -0.08 -0.04 3.22 3.15 3k2qA1 ALA 301 H -0.14 0.38 -0.38 -0.55 8.40 7.71 3k2qA1 ALA 301 HA -0.05 0.08 0.88 -0.75 4.34 4.49 3k2qA1 ALA 301 HB3 -0.04 0.01 -0.00 -0.04 1.41 1.34 3k2qA1 ALA 302 H -0.19 0.14 -0.11 -0.55 8.40 7.70 3k2qA1 ALA 302 HA 0.17 0.10 0.56 -0.75 4.34 4.42 3k2qA1 ALA 302 HB3 -0.28 0.05 0.14 -0.04 1.41 1.28 3k2qA1 ARG 303 H 0.06 0.58 0.13 -0.55 8.46 8.67 3k2qA1 ARG 303 HA -0.01 -0.03 0.31 -0.75 4.34 3.85 3k2qA1 ARG 303 HB2 0.00 -0.04 0.04 -0.04 1.90 1.87 3k2qA1 ARG 303 HB3 0.04 0.06 0.07 -0.04 1.80 1.93 3k2qA1 ARG 303 HG2 0.04 0.16 -0.34 -0.04 1.67 1.49 3k2qA1 ARG 303 HG3 0.05 0.04 -0.01 -0.04 1.67 1.71 3k2qA1 ARG 303 HD2 -0.00 -0.22 -0.05 -0.04 3.22 2.91 3k2qA1 ARG 303 HD3 -0.00 0.27 -0.14 -0.04 3.22 3.30 3k2qA1 HIS 304 H 0.28 -0.01 -0.37 -0.55 8.41 7.76 3k2qA1 HIS 304 HA 0.18 0.18 0.49 -0.75 4.63 4.73 3k2qA1 HIS 304 HB2 0.31 0.04 0.07 -0.04 3.26 3.64 3k2qA1 HIS 304 HB3 0.15 0.02 0.09 -0.04 3.20 3.41 3k2qA1 HIS 304 HD2 0.05 -0.10 0.03 -0.04 6.97 6.91 3k2qA1 HIS 304 HE1 0.16 0.01 -0.05 -0.04 7.75 7.83 3k2qA1 ILE 305 H -0.37 0.24 -0.40 -0.55 8.25 7.16 3k2qA1 ILE 305 HA 0.01 0.21 0.84 -0.75 4.18 4.49 3k2qA1 ILE 305 HB -0.05 -0.02 0.18 -0.04 1.89 1.96 3k2qA1 ILE 305 HG12 -0.07 -0.01 -0.02 -0.04 1.49 1.35 3k2qA1 ILE 305 HG13 -0.87 -0.08 -0.18 -0.04 1.21 0.04 3k2qA1 ILE 305 HG23 0.08 0.01 0.00 -0.04 0.93 0.99 3k2qA1 ILE 305 HD13 -0.20 0.05 0.00 -0.04 0.88 0.70 3k2qA1 ALA 306 H -0.06 0.38 -0.34 -0.55 8.40 7.83 3k2qA1 ALA 306 HA -0.08 -0.01 0.49 -0.75 4.34 3.99 3k2qA1 ALA 306 HB3 -0.05 -0.01 0.04 -0.04 1.41 1.35 3k2qA1 SER 307 H -0.09 -0.09 0.10 -0.55 8.46 7.84 3k2qA1 SER 307 HA -0.11 0.46 0.69 -0.75 4.49 4.78 3k2qA1 SER 307 HB2 -0.12 0.19 -0.02 -0.04 3.95 3.96 3k2qA1 SER 307 HB3 -0.11 -0.31 -0.08 -0.04 3.93 3.38 3k2qA1 ALA 308 H -0.10 0.74 -0.12 -0.55 8.40 8.38 3k2qA1 ALA 308 HA -0.05 0.04 0.18 -0.75 4.34 3.76 3k2qA1 ALA 308 HB3 -0.05 0.04 -0.23 -0.04 1.41 1.14 3k2qA1 THR 309 H -0.04 0.57 -0.08 -0.55 8.28 8.18 3k2qA1 THR 309 HA 0.06 0.06 0.29 -0.75 4.39 4.04 3k2qA1 THR 309 HB 0.03 -0.02 0.03 -0.04 4.32 4.32 3k2qA1 THR 309 HG23 0.03 0.19 0.05 -0.04 1.22 1.45 3k2qA1 ASP 310 H -0.10 0.15 -0.54 -0.55 8.40 7.36 3k2qA1 ASP 310 HA -0.17 0.02 0.42 -0.75 4.63 4.15 3k2qA1 ASP 310 HB2 -0.12 0.08 0.07 -0.04 2.71 2.70 3k2qA1 ASP 310 HB3 -0.09 0.18 0.13 -0.04 2.70 2.87 3k2qA1 VAL 311 H -0.05 0.78 0.04 -0.55 8.24 8.46 3k2qA1 VAL 311 HA -0.01 -0.09 0.38 -0.75 4.13 3.65 3k2qA1 VAL 311 HB 0.01 0.02 0.13 -0.04 2.12 2.24 3k2qA1 VAL 311 HG13 -0.03 0.06 -0.01 -0.04 0.97 0.95 3k2qA1 VAL 311 HG23 0.01 0.04 -0.16 -0.04 0.95 0.80 3k2qA1 GLU 312 H -0.01 0.55 -0.48 -0.55 8.60 8.12 3k2qA1 GLU 312 HA 0.11 0.04 0.40 -0.75 4.29 4.09 3k2qA1 GLU 312 HB2 0.11 0.19 0.05 -0.04 2.09 2.40 3k2qA1 GLU 312 HB3 0.15 0.10 0.10 -0.04 1.99 2.30 3k2qA1 GLU 312 HG2 0.58 -0.04 -0.10 -0.04 2.34 2.74 3k2qA1 GLU 312 HG3 0.19 -0.02 0.02 -0.04 2.34 2.50 3k2qA1 GLN 313 H -0.18 0.57 -0.10 -0.55 8.47 8.21 3k2qA1 GLN 313 HA -0.17 0.03 0.44 -0.75 4.36 3.90 3k2qA1 GLN 313 HB2 -0.32 -0.01 0.10 -0.04 2.15 1.88 3k2qA1 GLN 313 HB3 -0.42 -0.07 -0.01 -0.04 2.02 1.48 3k2qA1 GLN 313 HG2 -2.62 -0.05 -0.04 -0.04 2.40 -0.35 3k2qA1 GLN 313 HG3 -0.83 0.53 0.16 -0.04 2.39 2.21 3k2qA1 GLN 313 HE21 -0.47 -0.02 -0.13 -0.04 6.97 6.31 3k2qA1 GLN 313 HE22 -2.46 0.01 -0.10 -0.04 7.69 5.09 3k2qA1 ALA 314 H -0.03 0.56 -0.17 -0.55 8.40 8.21 3k2qA1 ALA 314 HA -0.01 0.01 0.35 -0.75 4.34 3.94 3k2qA1 ALA 314 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 3k2qA1 TYR 315 H 0.17 0.46 -0.40 -0.55 8.29 7.97 3k2qA1 TYR 315 HA -0.01 0.11 0.36 -0.75 4.56 4.26 3k2qA1 TYR 315 HB2 0.01 0.06 0.11 -0.04 3.06 3.21 3k2qA1 TYR 315 HB3 0.05 0.14 0.17 -0.04 2.98 3.30 3k2qA1 TYR 315 HD2 0.01 0.03 -0.08 -0.04 7.15 7.08 3k2qA1 TYR 315 HE2 -0.01 0.01 -0.16 -0.04 6.85 6.65 3k2qA1 ALA 316 H 0.26 0.52 -0.03 -0.55 8.40 8.60 3k2qA1 ALA 316 HA 0.15 0.01 0.38 -0.75 4.34 4.12 3k2qA1 ALA 316 HB3 0.36 0.02 0.09 -0.04 1.41 1.84 3k2qA1 VAL 317 H 0.05 0.59 -0.16 -0.55 8.24 8.17 3k2qA1 VAL 317 HA 0.04 0.03 0.45 -0.75 4.13 3.89 3k2qA1 VAL 317 HB 0.02 -0.00 0.03 -0.04 2.12 2.13 3k2qA1 VAL 317 HG13 0.03 0.01 -0.10 -0.04 0.97 0.88 3k2qA1 VAL 317 HG23 -0.00 0.06 0.02 -0.04 0.95 0.99 3k2qA1 GLY 318 H -0.09 0.36 -0.36 -0.55 8.43 7.80 3k2qA1 GLY 318 HA2 -0.11 0.00 0.40 -0.51 4.01 3.80 3k2qA1 GLY 318 HA3 -0.21 0.15 0.31 -0.51 4.01 3.76 3k2qA1 LYS 319 H -0.24 0.43 -0.09 -0.55 8.42 7.97 3k2qA1 LYS 319 HA -0.23 0.20 0.42 -0.75 4.32 3.95 3k2qA1 LYS 319 HB2 -0.21 0.03 0.09 -0.04 1.87 1.74 3k2qA1 LYS 319 HB3 -0.10 0.02 0.15 -0.04 1.79 1.83 3k2qA1 LYS 319 HG2 -0.02 -0.00 -0.38 -0.04 1.46 1.03 3k2qA1 LYS 319 HG3 -0.03 -0.01 -0.05 -0.04 1.46 1.33 3k2qA1 LYS 319 HD2 0.12 -0.03 -0.01 -0.04 1.69 1.73 3k2qA1 LYS 319 HD3 0.05 -0.02 -0.04 -0.04 1.68 1.63 3k2qA1 LYS 319 HE2 0.16 0.01 -0.01 -0.04 2.99 3.11 3k2qA1 LYS 319 HE3 0.12 -0.02 -0.02 -0.04 2.99 3.03 3k2qA1 ALA 320 H -0.04 0.71 -0.06 -0.55 8.40 8.47 3k2qA1 ALA 320 HA -0.02 0.00 0.40 -0.75 4.34 3.97 3k2qA1 ALA 320 HB3 0.03 0.01 0.10 -0.04 1.41 1.50 3k2qA1 ALA 321 H -0.06 0.41 -0.46 -0.55 8.40 7.75 3k2qA1 ALA 321 HA 0.08 0.02 0.47 -0.75 4.34 4.15 3k2qA1 ALA 321 HB3 0.07 0.05 -0.01 -0.04 1.41 1.48 3k2qA1 VAL 322 H -0.22 0.40 -0.22 -0.55 8.24 7.65 3k2qA1 VAL 322 HA -0.19 0.05 0.39 -0.75 4.13 3.64 3k2qA1 VAL 322 HB -0.25 0.13 0.10 -0.04 2.12 2.05 3k2qA1 VAL 322 HG13 -0.26 -0.02 -0.15 -0.04 0.97 0.50 3k2qA1 VAL 322 HG23 -0.75 0.10 0.09 -0.04 0.95 0.35 3k2qA1 GLU 323 H -0.08 0.30 -0.32 -0.55 8.60 7.95 3k2qA1 GLU 323 HA -0.13 0.11 0.51 -0.75 4.29 4.02 3k2qA1 GLU 323 HB2 -0.04 0.06 0.12 -0.04 2.09 2.19 3k2qA1 GLU 323 HB3 -0.02 -0.02 -0.07 -0.04 1.99 1.84 3k2qA1 GLU 323 HG2 -0.04 -0.03 -0.01 -0.04 2.34 2.23 3k2qA1 GLU 323 HG3 -0.09 0.04 -0.03 -0.04 2.34 2.22 3k2qA1 MET 324 H 0.01 0.63 -0.10 -0.55 8.47 8.47 3k2qA1 MET 324 HA 0.03 -0.01 0.37 -0.75 4.52 4.15 3k2qA1 MET 324 HB2 0.07 0.12 0.09 -0.04 2.15 2.39 3k2qA1 MET 324 HB3 0.06 -0.09 -0.09 -0.04 2.03 1.86 3k2qA1 MET 324 HG2 0.03 -0.09 -0.04 -0.04 2.63 2.49 3k2qA1 MET 324 HG3 0.03 0.02 0.06 -0.04 2.56 2.63 3k2qA1 MET 324 HE3 0.04 -0.03 -0.23 -0.04 2.10 1.85 3k2qA1 ALA 325 H 0.10 0.37 -0.51 -0.55 8.40 7.82 3k2qA1 ALA 325 HA 0.14 0.12 0.32 -0.75 4.34 4.17 3k2qA1 ALA 325 HB3 0.26 0.02 -0.00 -0.04 1.41 1.65 3k2qA1 LEU 326 H -0.03 0.24 -0.42 -0.55 8.37 7.61 3k2qA1 LEU 326 HA -0.01 0.11 0.57 -0.75 4.35 4.27 3k2qA1 LEU 326 HB2 -0.15 0.06 0.25 -0.04 1.64 1.76 3k2qA1 LEU 326 HB3 -0.11 -0.07 0.00 -0.04 1.64 1.42 3k2qA1 LEU 326 HG -0.30 -0.06 0.02 -0.04 1.64 1.25 3k2qA1 LEU 326 HD13 -0.22 0.01 -0.07 -0.04 0.93 0.62 3k2qA1 LEU 326 HD23 -0.58 0.09 -0.08 -0.04 0.89 0.28 3k2qA1 ALA 327 H 0.00 0.59 -0.06 -0.55 8.40 8.39 3k2qA1 ALA 327 HA 0.02 0.02 0.36 -0.75 4.34 3.99 3k2qA1 ALA 327 HB3 0.01 -0.02 0.10 -0.04 1.41 1.46 3k2qA1 GLY 328 H 0.06 0.20 -1.17 -0.55 8.43 6.98 3k2qA1 GLY 328 HA2 0.07 0.09 0.24 -0.51 4.01 3.91 3k2qA1 GLY 328 HA3 0.04 0.02 0.48 -0.51 4.01 4.04 3k2qA1 LYS 329 H 0.05 0.36 -0.20 -0.55 8.42 8.07 3k2qA1 LYS 329 HA 0.03 0.03 0.41 -0.75 4.32 4.03 3k2qA1 LYS 329 HB2 0.05 0.05 -0.07 -0.04 1.87 1.86 3k2qA1 LYS 329 HB3 0.04 -0.10 -0.01 -0.04 1.79 1.67 3k2qA1 LYS 329 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.38 3k2qA1 LYS 329 HG3 0.03 0.08 -0.10 -0.04 1.46 1.43 3k2qA1 LYS 329 HD2 0.03 -0.03 0.02 -0.04 1.69 1.66 3k2qA1 LYS 329 HD3 0.02 -0.06 -0.04 -0.04 1.68 1.55 3k2qA1 LYS 329 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 3k2qA1 LYS 329 HE3 0.02 0.06 -0.03 -0.04 2.99 3.00 3k2qA1 GLN 330 H 0.04 0.14 0.12 -0.55 8.47 8.22 3k2qA1 GLN 330 HA 0.05 0.17 0.85 -0.75 4.36 4.68 3k2qA1 GLN 330 HB2 0.04 0.18 -0.15 -0.04 2.15 2.17 3k2qA1 GLN 330 HB3 0.04 -0.04 0.02 -0.04 2.02 2.01 3k2qA1 GLN 330 HG2 0.04 0.01 -0.03 -0.04 2.40 2.37 3k2qA1 GLN 330 HG3 0.07 -0.01 -0.24 -0.04 2.39 2.17 3k2qA1 GLN 330 HE21 0.01 0.23 -0.03 -0.04 6.97 7.15 3k2qA1 GLN 330 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 3k2qA1 ALA 331 H 0.07 0.17 0.24 -0.55 8.40 8.33 3k2qA1 ALA 331 HA 0.11 0.31 0.56 -0.75 4.34 4.57 3k2qA1 ALA 331 HB3 0.20 -0.01 0.11 -0.04 1.41 1.68 3k2qA1 LEU 332 H 0.06 0.24 0.10 -0.55 8.37 8.23 3k2qA1 LEU 332 HA 0.02 0.18 1.14 -0.75 4.35 4.93 3k2qA1 LEU 332 HB2 0.04 0.00 -0.11 -0.04 1.64 1.54 3k2qA1 LEU 332 HB3 0.02 -0.08 0.06 -0.04 1.64 1.60 3k2qA1 LEU 332 HG 0.04 0.06 -0.44 -0.04 1.64 1.26 3k2qA1 LEU 332 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.79 3k2qA1 LEU 332 HD23 0.00 0.01 -0.13 -0.04 0.89 0.72 3k2qA1 MET 333 H 0.02 0.57 0.39 -0.55 8.47 8.90 3k2qA1 MET 333 HA 0.05 0.47 0.97 -0.75 4.52 5.26 3k2qA1 MET 333 HB2 0.04 -0.14 -0.02 -0.04 2.15 1.99 3k2qA1 MET 333 HB3 0.05 -0.05 0.06 -0.04 2.03 2.05 3k2qA1 MET 333 HG2 0.05 0.31 -0.14 -0.04 2.63 2.80 3k2qA1 MET 333 HG3 0.04 0.01 -0.14 -0.04 2.56 2.43 3k2qA1 MET 333 HE3 0.06 0.04 -0.12 -0.04 2.10 2.04 3k2qA1 PRO 334 HA 0.05 0.21 0.72 -0.51 4.44 4.91 3k2qA1 PRO 334 HB2 0.05 -0.02 0.10 -0.04 2.28 2.37 3k2qA1 PRO 334 HB3 0.04 0.00 0.04 -0.04 2.02 2.06 3k2qA1 PRO 334 HG2 0.04 -0.09 0.13 -0.04 2.03 2.06 3k2qA1 PRO 334 HG3 0.03 0.24 0.15 -0.04 2.03 2.42 3k2qA1 PRO 334 HD2 0.05 0.45 0.64 -0.04 3.68 4.78 3k2qA1 PRO 334 HD3 0.06 0.05 0.15 -0.04 3.65 3.87 3k2qA1 THR 335 H 0.07 0.50 0.30 -0.55 8.28 8.60 3k2qA1 THR 335 HA 0.06 0.21 0.93 -0.75 4.39 4.84 3k2qA1 THR 335 HB 0.08 -0.01 0.16 -0.04 4.32 4.51 3k2qA1 THR 335 HG23 0.09 0.07 -0.37 -0.04 1.22 0.96 3k2qA1 ILE 336 H 0.06 0.18 0.26 -0.55 8.25 8.21 3k2qA1 ILE 336 HA 0.20 0.32 0.94 -0.75 4.18 4.88 3k2qA1 ILE 336 HB 0.02 -0.20 0.21 -0.04 1.89 1.88 3k2qA1 ILE 336 HG12 -0.01 -0.00 -0.12 -0.04 1.49 1.32 3k2qA1 ILE 336 HG13 -0.12 -0.03 -0.07 -0.04 1.21 0.94 3k2qA1 ILE 336 HG23 0.03 0.01 -0.12 -0.04 0.93 0.80 3k2qA1 ILE 336 HD13 -0.08 0.06 -0.10 -0.04 0.88 0.71 3k2qA1 VAL 337 H 0.22 0.78 0.36 -0.55 8.24 9.06 3k2qA1 VAL 337 HA 0.12 0.14 1.01 -0.75 4.13 4.65 3k2qA1 VAL 337 HB 0.08 0.05 -0.08 -0.04 2.12 2.13 3k2qA1 VAL 337 HG13 0.09 0.01 -0.28 -0.04 0.97 0.75 3k2qA1 VAL 337 HG23 0.08 0.04 -0.15 -0.04 0.95 0.88 3k2qA1 ARG 338 H 0.14 0.17 0.08 -0.55 8.46 8.29 3k2qA1 ARG 338 HA 0.07 0.28 0.80 -0.75 4.34 4.74 3k2qA1 ARG 338 HB2 0.28 -0.02 0.07 -0.04 1.90 2.19 3k2qA1 ARG 338 HB3 0.17 -0.02 0.20 -0.04 1.80 2.11 3k2qA1 ARG 338 HG2 0.15 -0.18 -0.30 -0.04 1.67 1.29 3k2qA1 ARG 338 HG3 0.24 0.17 -0.06 -0.04 1.67 1.98 3k2qA1 ARG 338 HD2 0.23 -0.06 -0.02 -0.04 3.22 3.33 3k2qA1 ARG 338 HD3 0.31 0.06 -0.03 -0.04 3.22 3.51 3k2qA1 ASP 339 H -0.01 0.42 0.17 -0.55 8.40 8.44 3k2qA1 ASP 339 HA 0.02 0.06 0.43 -0.75 4.63 4.38 3k2qA1 ASP 339 HB2 -0.06 0.02 -0.14 -0.04 2.71 2.49 3k2qA1 ASP 339 HB3 -0.02 -0.02 0.07 -0.04 2.70 2.69 3k2qA1 GLN 340 H 0.01 0.14 -0.60 -0.55 8.47 7.46 3k2qA1 GLN 340 HA 0.04 -0.05 0.34 -0.75 4.36 3.93 3k2qA1 GLN 340 HB2 -0.01 0.14 -0.41 -0.04 2.15 1.83 3k2qA1 GLN 340 HB3 -0.01 0.07 -0.13 -0.04 2.02 1.91 3k2qA1 GLN 340 HG2 0.04 0.02 -0.26 -0.04 2.40 2.16 3k2qA1 GLN 340 HG3 0.02 -0.05 0.06 -0.04 2.39 2.37 3k2qA1 GLN 340 HE21 -0.00 -0.04 -0.05 -0.04 6.97 6.83 3k2qA1 GLN 340 HE22 0.00 0.03 -0.00 -0.04 7.69 7.68 3k2qA1 ALA 341 H 0.09 0.07 0.08 -0.55 8.40 8.09 3k2qA1 ALA 341 HA 0.23 0.09 0.53 -0.75 4.34 4.44 3k2qA1 ALA 341 HB3 0.12 -0.02 0.10 -0.04 1.41 1.57 3k2qA1 LYS 342 H 0.08 -0.04 0.03 -0.55 8.42 7.94 3k2qA1 LYS 342 HA 0.07 0.06 0.34 -0.75 4.32 4.03 3k2qA1 LYS 342 HB2 0.04 0.07 -0.00 -0.04 1.87 1.94 3k2qA1 LYS 342 HB3 0.05 -0.02 0.08 -0.04 1.79 1.86 3k2qA1 LYS 342 HG2 0.05 -0.16 0.02 -0.04 1.46 1.34 3k2qA1 LYS 342 HG3 0.04 0.08 -0.27 -0.04 1.46 1.27 3k2qA1 LYS 342 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.67 3k2qA1 LYS 342 HD3 0.03 0.00 -0.03 -0.04 1.68 1.64 3k2qA1 LYS 342 HE2 0.02 0.04 -0.10 -0.04 2.99 2.91 3k2qA1 LYS 342 HE3 0.03 0.01 -0.05 -0.04 2.99 2.94 3k2qA1 PRO 343 HA 0.08 -0.01 0.29 -0.51 4.44 4.30 3k2qA1 PRO 343 HB2 0.03 0.03 -0.11 -0.04 2.28 2.19 3k2qA1 PRO 343 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 3k2qA1 PRO 343 HG2 0.03 0.01 -0.02 -0.04 2.03 2.01 3k2qA1 PRO 343 HG3 0.04 0.04 0.07 -0.04 2.03 2.13 3k2qA1 PRO 343 HD2 0.04 0.03 0.02 -0.04 3.68 3.73 3k2qA1 PRO 343 HD3 0.05 0.10 0.17 -0.04 3.65 3.93 3k2qA1 TYR 344 H 0.21 0.00 -0.33 -0.55 8.29 7.62 3k2qA1 TYR 344 HA 0.08 0.46 0.43 -0.75 4.56 4.78 3k2qA1 TYR 344 HB2 0.05 0.03 0.13 -0.04 3.06 3.24 3k2qA1 TYR 344 HB3 0.08 -0.12 0.07 -0.04 2.98 2.97 3k2qA1 TYR 344 HD2 0.13 0.04 -0.02 -0.04 7.15 7.25 3k2qA1 TYR 344 HE2 0.01 -0.07 -0.12 -0.04 6.85 6.63 3k2qA1 ARG 345 H -0.20 0.52 0.30 -0.55 8.46 8.52 3k2qA1 ARG 345 HA -0.21 0.17 1.00 -0.75 4.34 4.54 3k2qA1 ARG 345 HB2 -0.10 -0.11 -0.14 -0.04 1.90 1.52 3k2qA1 ARG 345 HB3 -0.16 -0.04 -0.00 -0.04 1.80 1.56 3k2qA1 ARG 345 HG2 -0.07 0.04 -0.05 -0.04 1.67 1.55 3k2qA1 ARG 345 HG3 -0.04 0.27 -0.20 -0.04 1.67 1.67 3k2qA1 ARG 345 HD2 -0.05 -0.02 -0.12 -0.04 3.22 2.99 3k2qA1 ARG 345 HD3 -0.08 -0.05 -0.04 -0.04 3.22 3.01 3k2qA1 TRP 346 H -0.53 0.28 0.22 -0.55 7.97 7.38 3k2qA1 TRP 346 HA -0.16 0.20 1.09 -0.75 4.62 5.00 3k2qA1 TRP 346 HB2 -0.05 -0.05 0.08 -0.04 3.23 3.17 3k2qA1 TRP 346 HB3 -0.35 -0.00 -0.20 -0.04 3.23 2.63 3k2qA1 TRP 346 HD1 -0.31 0.05 -0.16 -0.04 7.22 6.76 3k2qA1 TRP 346 HE1 0.06 0.02 -0.04 -0.04 10.20 10.20 3k2qA1 TRP 346 HE3 0.01 0.04 -0.25 -0.04 7.59 7.35 3k2qA1 TRP 346 HZ2 0.03 0.00 -0.10 -0.04 7.44 7.33 3k2qA1 TRP 346 HZ3 0.03 -0.01 -0.12 -0.04 7.13 6.98 3k2qA1 TRP 346 HH2 0.04 0.05 -0.19 -0.04 7.19 7.05 3k2qA1 SER 347 H 0.25 0.40 0.42 -0.55 8.46 8.99 3k2qA1 SER 347 HA -0.22 0.13 0.62 -0.75 4.49 4.27 3k2qA1 SER 347 HB2 -0.06 -0.00 0.16 -0.04 3.95 4.01 3k2qA1 SER 347 HB3 -0.16 0.09 -0.10 -0.04 3.93 3.72 3k2qA1 ILE 348 H 0.06 0.17 0.19 -0.55 8.25 8.13 3k2qA1 ILE 348 HA 0.18 0.47 1.07 -0.75 4.18 5.14 3k2qA1 ILE 348 HB 0.08 -0.04 0.17 -0.04 1.89 2.06 3k2qA1 ILE 348 HG12 0.14 0.05 -0.14 -0.04 1.49 1.50 3k2qA1 ILE 348 HG13 0.19 0.10 -0.05 -0.04 1.21 1.41 3k2qA1 ILE 348 HG23 0.07 -0.01 -0.04 -0.04 0.93 0.91 3k2qA1 ILE 348 HD13 0.40 -0.06 -0.16 -0.04 0.88 1.02 3k2qA1 GLY 349 H 0.09 0.25 0.11 -0.55 8.43 8.33 3k2qA1 GLY 349 HA2 0.04 0.21 0.83 -0.51 4.01 4.59 3k2qA1 GLY 349 HA3 0.06 0.02 0.26 -0.51 4.01 3.83 3k2qA1 GLU 350 H 0.02 0.19 0.18 -0.55 8.60 8.45 3k2qA1 GLU 350 HA 0.03 0.29 1.01 -0.75 4.29 4.87 3k2qA1 GLU 350 HB2 0.00 -0.02 -0.01 -0.04 2.09 2.02 3k2qA1 GLU 350 HB3 0.01 -0.01 0.01 -0.04 1.99 1.97 3k2qA1 GLU 350 HG2 0.03 0.09 -0.22 -0.04 2.34 2.20 3k2qA1 GLU 350 HG3 0.02 -0.12 -0.38 -0.04 2.34 1.82 3k2qA1 ALA 351 H -0.00 0.29 0.27 -0.55 8.40 8.42 3k2qA1 ALA 351 HA -0.14 0.07 0.68 -0.75 4.34 4.20 3k2qA1 ALA 351 HB3 -0.03 0.05 -0.07 -0.04 1.41 1.32 3k2qA1 ASN 352 H -0.23 0.16 0.12 -0.55 8.53 8.04 3k2qA1 ASN 352 HA -0.07 0.27 0.72 -0.75 4.76 4.92 3k2qA1 ASN 352 HB2 -0.21 -0.01 0.19 -0.04 2.88 2.81 3k2qA1 ASN 352 HB3 -0.16 -0.06 0.06 -0.04 2.79 2.59 3k2qA1 ASN 352 HD21 -0.07 0.04 0.02 -0.04 7.03 6.98 3k2qA1 ASN 352 HD22 -0.12 -0.02 0.04 -0.04 7.74 7.60 3k2qA1 LEU 353 H -0.03 0.59 0.31 -0.55 8.37 8.69 3k2qA1 LEU 353 HA -0.01 0.01 0.29 -0.75 4.35 3.89 3k2qA1 LEU 353 HB2 0.07 0.06 0.12 -0.04 1.64 1.86 3k2qA1 LEU 353 HB3 0.09 0.04 -0.03 -0.04 1.64 1.71 3k2qA1 LEU 353 HG 0.05 0.00 -0.34 -0.04 1.64 1.31 3k2qA1 LEU 353 HD13 0.13 -0.03 -0.11 -0.04 0.93 0.87 3k2qA1 LEU 353 HD23 0.07 0.03 -0.00 -0.04 0.89 0.94 3k2qA1 SER 354 H -0.41 0.16 -0.21 -0.55 8.46 7.45 3k2qA1 SER 354 HA -1.02 0.02 0.28 -0.75 4.49 3.02 3k2qA1 SER 354 HB2 -0.45 0.03 0.03 -0.04 3.95 3.52 3k2qA1 SER 354 HB3 -1.07 0.02 0.10 -0.04 3.93 2.94 3k2qA1 GLU 355 H -0.17 0.44 -0.52 -0.55 8.60 7.80 3k2qA1 GLU 355 HA -0.02 0.28 0.94 -0.75 4.29 4.73 3k2qA1 GLU 355 HB2 -0.02 -0.02 -0.04 -0.04 2.09 1.97 3k2qA1 GLU 355 HB3 -0.04 0.00 0.02 -0.04 1.99 1.93 3k2qA1 GLU 355 HG2 -0.17 -0.15 -0.09 -0.04 2.34 1.89 3k2qA1 GLU 355 HG3 -0.26 0.16 0.07 -0.04 2.34 2.26 3k2qA1 VAL 356 H 0.01 0.39 -0.01 -0.55 8.24 8.08 3k2qA1 VAL 356 HA 0.35 0.02 0.31 -0.75 4.13 4.05 3k2qA1 VAL 356 HB 0.06 0.01 0.06 -0.04 2.12 2.21 3k2qA1 VAL 356 HG13 0.07 -0.03 -0.10 -0.04 0.97 0.88 3k2qA1 VAL 356 HG23 0.12 0.04 -0.13 -0.04 0.95 0.93 3k2qA1 ALA 357 H 0.04 0.22 -0.23 -0.55 8.40 7.88 3k2qA1 ALA 357 HA 0.04 -0.01 0.58 -0.75 4.34 4.19 3k2qA1 ALA 357 HB3 0.05 -0.00 -0.01 -0.04 1.41 1.41 3k2qA1 ASN 358 H 0.02 0.05 0.17 -0.55 8.53 8.23 3k2qA1 ASN 358 HA 0.01 -0.05 0.34 -0.75 4.76 4.30 3k2qA1 ASN 358 HB2 0.02 0.28 -0.14 -0.04 2.88 3.00 3k2qA1 ASN 358 HB3 0.02 0.01 0.31 -0.04 2.79 3.09 3k2qA1 ASN 358 HD21 0.02 -0.04 -0.02 -0.04 7.03 6.95 3k2qA1 ASN 358 HD22 0.03 0.08 -0.10 -0.04 7.74 7.70 3k2qA1 GLN 359 H 0.02 0.32 -0.35 -0.55 8.47 7.92 3k2qA1 GLN 359 HA -0.02 0.03 0.19 -0.75 4.36 3.81 3k2qA1 GLN 359 HB2 -0.01 0.20 -0.00 -0.04 2.15 2.30 3k2qA1 GLN 359 HB3 -0.17 -0.07 0.05 -0.04 2.02 1.79 3k2qA1 GLN 359 HG2 0.10 0.17 -0.12 -0.04 2.40 2.52 3k2qA1 GLN 359 HG3 0.18 -0.06 -0.00 -0.04 2.39 2.46 3k2qA1 GLN 359 HE21 0.03 -0.09 0.07 -0.04 6.97 6.95 3k2qA1 GLN 359 HE22 0.06 0.11 0.08 -0.04 7.69 7.90 3k2qA1 GLU 360 H -0.08 0.15 0.11 -0.55 8.60 8.25 3k2qA1 GLU 360 HA -0.08 0.21 0.47 -0.75 4.29 4.14 3k2qA1 GLU 360 HB2 -0.01 0.02 0.30 -0.04 2.09 2.36 3k2qA1 GLU 360 HB3 -0.02 0.07 -0.18 -0.04 1.99 1.82 3k2qA1 GLU 360 HG2 -0.02 -0.00 -0.13 -0.04 2.34 2.15 3k2qA1 GLU 360 HG3 -0.01 0.00 -0.14 -0.04 2.34 2.15 3k2qA1 LYS 361 H 0.01 0.17 0.13 -0.55 8.42 8.17 3k2qA1 LYS 361 HA -0.02 0.04 0.84 -0.75 4.32 4.43 3k2qA1 LYS 361 HB2 -0.11 0.06 -0.22 -0.04 1.87 1.57 3k2qA1 LYS 361 HB3 -0.08 -0.07 -0.71 -0.04 1.79 0.88 3k2qA1 LYS 361 HG2 -0.05 0.02 -0.04 -0.04 1.46 1.36 3k2qA1 LYS 361 HG3 0.17 0.08 -0.60 -0.04 1.46 1.07 3k2qA1 LYS 361 HD2 -0.07 -0.06 -0.04 -0.04 1.69 1.48 3k2qA1 LYS 361 HD3 -0.15 0.15 -0.09 -0.04 1.68 1.55 3k2qA1 LYS 361 HE2 0.03 -0.05 -0.07 -0.04 2.99 2.86 3k2qA1 LYS 361 HE3 -0.02 -0.05 -0.02 -0.04 2.99 2.86 3k2qA1 LYS 362 H 0.01 0.17 0.02 -0.55 8.42 8.06 3k2qA1 LYS 362 HA 0.08 0.02 0.10 -0.75 4.32 3.78 3k2qA1 LYS 362 HB2 -0.04 0.02 0.01 -0.04 1.87 1.81 3k2qA1 LYS 362 HB3 -0.06 0.06 -0.02 -0.04 1.79 1.73 3k2qA1 LYS 362 HG2 -0.01 -0.04 -0.08 -0.04 1.46 1.29 3k2qA1 LYS 362 HG3 -0.03 0.05 -0.03 -0.04 1.46 1.42 3k2qA1 LYS 362 HD2 0.04 -0.08 -0.20 -0.04 1.69 1.41 3k2qA1 LYS 362 HD3 -0.00 0.01 -0.07 -0.04 1.68 1.57 3k2qA1 LYS 362 HE2 -0.03 -0.05 0.05 -0.04 2.99 2.92 3k2qA1 LYS 362 HE3 0.02 0.03 -0.02 -0.04 2.99 2.97 3k2qA1 MET 363 H -0.22 0.04 0.17 -0.55 8.47 7.92 3k2qA1 MET 363 HA -0.80 0.21 0.57 -0.75 4.52 3.75 3k2qA1 MET 363 HB2 -1.65 -0.07 0.11 -0.04 2.15 0.50 3k2qA1 MET 363 HB3 -0.57 -0.07 0.19 -0.04 2.03 1.54 3k2qA1 MET 363 HG2 -0.56 0.01 -0.34 -0.04 2.63 1.70 3k2qA1 MET 363 HG3 -0.88 0.12 -0.10 -0.04 2.56 1.66 3k2qA1 MET 363 HE3 -0.44 0.03 -0.12 -0.04 2.10 1.53 3k2qA1 PRO 364 HA -0.27 0.03 0.47 -0.51 4.44 4.16 3k2qA1 PRO 364 HB2 -0.64 -0.06 0.01 -0.04 2.28 1.54 3k2qA1 PRO 364 HB3 -0.32 0.09 0.10 -0.04 2.02 1.85 3k2qA1 PRO 364 HG2 -2.30 -0.05 0.09 -0.04 2.03 -0.26 3k2qA1 PRO 364 HG3 -1.09 0.10 0.07 -0.04 2.03 1.08 3k2qA1 PRO 364 HD2 -0.69 0.03 0.25 -0.04 3.68 3.23 3k2qA1 PRO 364 HD3 -0.28 0.35 0.28 -0.04 3.65 3.96 3k2qA1 ILE 365 H -0.18 0.21 0.22 -0.55 8.25 7.94 3k2qA1 ILE 365 HA -0.23 0.07 0.29 -0.75 4.18 3.55 3k2qA1 ILE 365 HB -0.07 -0.01 0.06 -0.04 1.89 1.83 3k2qA1 ILE 365 HG12 -0.12 -0.05 0.17 -0.04 1.49 1.46 3k2qA1 ILE 365 HG13 -0.08 0.05 0.08 -0.04 1.21 1.21 3k2qA1 ILE 365 HG23 -0.10 0.03 0.04 -0.04 0.93 0.86 3k2qA1 ILE 365 HD13 -0.15 0.03 0.05 -0.04 0.88 0.77 3k2qA1 HIS 366 H -0.05 0.07 -0.45 -0.55 8.41 7.43 3k2qA1 HIS 366 HA -0.03 0.18 0.48 -0.75 4.63 4.50 3k2qA1 HIS 366 HB2 0.00 0.00 0.13 -0.04 3.26 3.36 3k2qA1 HIS 366 HB3 -0.05 -0.01 0.05 -0.04 3.20 3.15 3k2qA1 HIS 366 HD2 -0.17 -0.06 -0.07 -0.04 6.97 6.63 3k2qA1 HIS 366 HE1 0.17 0.01 -0.06 -0.04 7.75 7.82 3k2qA1 TYR 367 H -0.20 0.24 -0.83 -0.55 8.29 6.96 3k2qA1 TYR 367 HA -0.23 -0.03 0.71 -0.75 4.56 4.26 3k2qA1 TYR 367 HB2 -0.42 0.30 0.01 -0.04 3.06 2.90 3k2qA1 TYR 367 HB3 -0.30 -0.09 -0.02 -0.04 2.98 2.53 3k2qA1 TYR 367 HD2 -0.47 -0.00 -0.21 -0.04 7.15 6.42 3k2qA1 TYR 367 HE2 -0.11 0.01 -0.07 -0.04 6.85 6.64 3k2qA1 ILE 368 H -0.15 0.47 0.02 -0.55 8.25 8.04 3k2qA1 ILE 368 HA -0.20 0.25 0.94 -0.75 4.18 4.42 3k2qA1 ILE 368 HB -0.24 0.07 0.14 -0.04 1.89 1.82 3k2qA1 ILE 368 HG12 -1.20 0.02 -0.13 -0.04 1.49 0.14 3k2qA1 ILE 368 HG13 -0.48 -0.11 -0.11 -0.04 1.21 0.47 3k2qA1 ILE 368 HG23 -0.17 0.06 -0.03 -0.04 0.93 0.75 3k2qA1 ILE 368 HD13 -0.62 -0.01 -0.06 -0.04 0.88 0.16 3k2qA1 THR 369 H 0.02 0.62 -0.01 -0.55 8.28 8.37 3k2qA1 THR 369 HA 0.01 0.07 0.27 -0.75 4.39 3.99 3k2qA1 THR 369 HB 0.04 -0.05 0.04 -0.04 4.32 4.31 3k2qA1 THR 369 HG23 0.06 0.02 -0.39 -0.04 1.22 0.87 3k2qA1 ASP 370 H 0.01 0.15 0.15 -0.55 8.40 8.16 3k2qA1 ASP 370 HA -0.03 0.17 0.40 -0.75 4.63 4.41 3k2qA1 ASP 370 HB2 0.00 -0.04 0.12 -0.04 2.71 2.75 3k2qA1 ASP 370 HB3 -0.01 0.05 0.01 -0.04 2.70 2.70 3k2qA1 ASN 371 H 0.01 0.02 -0.29 -0.55 8.53 7.72 3k2qA1 ASN 371 HA -0.04 0.11 0.35 -0.75 4.76 4.43 3k2qA1 ASN 371 HB2 0.09 -0.17 -0.11 -0.04 2.88 2.66 3k2qA1 ASN 371 HB3 0.12 0.10 0.05 -0.04 2.79 3.03 3k2qA1 ASN 371 HD21 0.08 0.02 -0.01 -0.04 7.03 7.07 3k2qA1 ASN 371 HD22 0.13 0.08 -0.02 -0.04 7.74 7.90 3k2qA1 GLY 372 H -0.05 0.36 -0.69 -0.55 8.43 7.49 3k2qA1 GLY 372 HA2 -0.08 0.11 0.26 -0.51 4.01 3.79 3k2qA1 GLY 372 HA3 -0.31 0.14 0.49 -0.51 4.01 3.82 3k2qA1 PHE 373 H 0.02 -0.02 -0.72 -0.55 8.34 7.06 3k2qA1 PHE 373 HA 0.16 0.39 0.88 -0.75 4.62 5.30 3k2qA1 PHE 373 HB2 0.10 0.05 0.03 -0.04 3.15 3.29 3k2qA1 PHE 373 HB3 0.11 -0.15 0.25 -0.04 3.06 3.23 3k2qA1 PHE 373 HD2 0.12 0.06 -0.10 -0.04 7.28 7.31 3k2qA1 PHE 373 HE2 0.14 0.02 -0.15 -0.04 7.38 7.35 3k2qA1 PHE 373 HZ 0.14 -0.11 -0.22 -0.04 7.32 7.08 3k2qA1 GLY 374 H 0.26 0.11 -0.17 -0.55 8.43 8.09 3k2qA1 GLY 374 HA2 0.20 0.27 0.77 -0.51 4.01 4.74 3k2qA1 GLY 374 HA3 0.15 0.06 0.28 -0.51 4.01 3.99 3k2qA1 ILE 375 H 0.13 0.27 0.19 -0.55 8.25 8.29 3k2qA1 ILE 375 HA 0.09 0.21 0.83 -0.75 4.18 4.55 3k2qA1 ILE 375 HB 0.16 -0.01 0.11 -0.04 1.89 2.11 3k2qA1 ILE 375 HG12 0.06 0.03 -0.04 -0.04 1.49 1.49 3k2qA1 ILE 375 HG13 -0.01 -0.04 0.15 -0.04 1.21 1.27 3k2qA1 ILE 375 HG23 0.04 0.03 -0.13 -0.04 0.93 0.82 3k2qA1 ILE 375 HD13 0.18 -0.00 0.03 -0.04 0.88 1.04 3k2qA1 THR 376 H -0.03 0.50 0.28 -0.55 8.28 8.47 3k2qA1 THR 376 HA 0.02 0.26 0.90 -0.75 4.39 4.81 3k2qA1 THR 376 HB 0.04 -0.09 0.09 -0.04 4.32 4.31 3k2qA1 THR 376 HG23 0.01 0.04 -0.65 -0.04 1.22 0.58 3k2qA1 GLN 377 H 0.02 0.21 0.15 -0.55 8.47 8.31 3k2qA1 GLN 377 HA 0.00 0.14 0.40 -0.75 4.36 4.14 3k2qA1 GLN 377 HB2 0.02 0.08 0.15 -0.04 2.15 2.36 3k2qA1 GLN 377 HB3 0.03 -0.01 0.11 -0.04 2.02 2.11 3k2qA1 GLN 377 HG2 0.02 0.04 0.02 -0.04 2.40 2.44 3k2qA1 GLN 377 HG3 0.03 -0.02 -0.11 -0.04 2.39 2.25 3k2qA1 GLN 377 HE21 0.01 0.06 -0.00 -0.04 6.97 7.00 3k2qA1 GLN 377 HE22 0.02 -0.03 0.02 -0.04 7.69 7.66 3k2qA1 ASP 378 H 0.03 0.13 -0.18 -0.55 8.40 7.83 3k2qA1 ASP 378 HA 0.06 0.09 0.44 -0.75 4.63 4.47 3k2qA1 ASP 378 HB2 0.17 0.10 0.08 -0.04 2.71 3.03 3k2qA1 ASP 378 HB3 0.30 0.03 -0.05 -0.04 2.70 2.94 3k2qA1 CYS 379 H -0.20 0.23 -0.30 -0.55 8.50 7.69 3k2qA1 CYS 379 HA -1.02 0.08 0.55 -0.75 4.58 3.44 3k2qA1 CYS 379 HB2 -0.41 -0.03 0.24 -0.04 2.97 2.74 3k2qA1 CYS 379 HB3 -0.15 0.18 0.21 -0.04 2.97 3.17 3k2qA1 ARG 380 H -0.07 0.36 -0.09 -0.55 8.46 8.11 3k2qA1 ARG 380 HA -0.01 0.01 0.43 -0.75 4.34 4.02 3k2qA1 ARG 380 HB2 -0.01 0.09 0.15 -0.04 1.90 2.08 3k2qA1 ARG 380 HB3 -0.01 0.00 -0.01 -0.04 1.80 1.74 3k2qA1 ARG 380 HG2 -0.00 -0.02 -0.06 -0.04 1.67 1.55 3k2qA1 ARG 380 HG3 -0.01 0.03 -0.10 -0.04 1.67 1.55 3k2qA1 ARG 380 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.12 3k2qA1 ARG 380 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.13 3k2qA1 ASP 381 H -0.01 0.46 -0.19 -0.55 8.40 8.11 3k2qA1 ASP 381 HA 0.02 0.03 0.32 -0.75 4.63 4.25 3k2qA1 ASP 381 HB2 0.06 0.09 0.11 -0.04 2.71 2.93 3k2qA1 ASP 381 HB3 0.08 -0.04 -0.01 -0.04 2.70 2.69 3k2qA1 TYR 382 H 0.07 0.17 -0.63 -0.55 8.29 7.35 3k2qA1 TYR 382 HA 0.04 0.09 0.58 -0.75 4.56 4.52 3k2qA1 TYR 382 HB2 0.07 -0.01 0.08 -0.04 3.06 3.17 3k2qA1 TYR 382 HB3 -0.12 0.09 0.18 -0.04 2.98 3.09 3k2qA1 TYR 382 HD2 0.19 -0.01 -0.01 -0.04 7.15 7.29 3k2qA1 TYR 382 HE2 0.05 -0.03 -0.01 -0.04 6.85 6.81 3k2qA1 LEU 383 H 0.01 0.45 0.02 -0.55 8.37 8.30 3k2qA1 LEU 383 HA -0.31 0.03 0.59 -0.75 4.35 3.90 3k2qA1 LEU 383 HB2 0.02 0.03 0.16 -0.04 1.64 1.81 3k2qA1 LEU 383 HB3 0.03 -0.06 -0.04 -0.04 1.64 1.52 3k2qA1 LEU 383 HG 0.29 0.14 0.07 -0.04 1.64 2.10 3k2qA1 LEU 383 HD13 0.21 -0.02 -0.17 -0.04 0.93 0.90 3k2qA1 LEU 383 HD23 0.46 -0.03 -0.06 -0.04 0.89 1.22 3k2qA1 GLN 384 H -0.06 0.39 0.12 -0.55 8.47 8.37 3k2qA1 GLN 384 HA -0.08 -0.02 0.30 -0.75 4.36 3.81 3k2qA1 GLN 384 HB2 -0.04 0.01 0.12 -0.04 2.15 2.19 3k2qA1 GLN 384 HB3 -0.05 0.10 0.03 -0.04 2.02 2.06 3k2qA1 GLN 384 HG2 -0.02 -0.01 -0.06 -0.04 2.40 2.27 3k2qA1 GLN 384 HG3 -0.05 -0.03 -0.28 -0.04 2.39 2.00 3k2qA1 GLN 384 HE21 -0.05 0.03 -0.04 -0.04 6.97 6.87 3k2qA1 GLN 384 HE22 -0.06 -0.06 -0.06 -0.04 7.69 7.47 3k2qA1 PRO 385 HA -0.15 0.04 0.50 -0.51 4.44 4.32 3k2qA1 PRO 385 HB2 -0.93 -0.01 -0.02 -0.04 2.28 1.29 3k2qA1 PRO 385 HB3 -0.14 0.01 0.07 -0.04 2.02 1.92 3k2qA1 PRO 385 HG2 -0.61 0.05 -0.07 -0.04 2.03 1.36 3k2qA1 PRO 385 HG3 -0.26 0.13 0.01 -0.04 2.03 1.86 3k2qA1 PRO 385 HD2 -0.20 -0.04 -1.08 -0.04 3.68 2.32 3k2qA1 PRO 385 HD3 -0.11 0.13 -0.11 -0.04 3.65 3.52 3k2qA1 LEU 386 H -0.34 0.76 -0.13 -0.55 8.37 8.12 3k2qA1 LEU 386 HA -0.34 -0.01 0.37 -0.75 4.35 3.63 3k2qA1 LEU 386 HB2 -0.21 0.15 0.12 -0.04 1.64 1.66 3k2qA1 LEU 386 HB3 -0.17 -0.25 0.06 -0.04 1.64 1.23 3k2qA1 LEU 386 HG -0.52 0.39 0.21 -0.04 1.64 1.68 3k2qA1 LEU 386 HD13 -0.33 -0.06 -0.03 -0.04 0.93 0.47 3k2qA1 LEU 386 HD23 -0.38 -0.04 -0.09 -0.04 0.89 0.34 3k2qA1 ILE 387 H -0.16 0.40 -0.33 -0.55 8.25 7.61 3k2qA1 ILE 387 HA -0.14 0.04 0.74 -0.75 4.18 4.07 3k2qA1 ILE 387 HB -0.11 -0.03 0.13 -0.04 1.89 1.85 3k2qA1 ILE 387 HG12 -0.10 0.11 -0.03 -0.04 1.49 1.43 3k2qA1 ILE 387 HG13 -0.08 0.04 -0.40 -0.04 1.21 0.72 3k2qA1 ILE 387 HG23 -0.15 0.03 -0.15 -0.04 0.93 0.62 3k2qA1 ILE 387 HD13 -0.06 -0.01 -0.06 -0.04 0.88 0.71 3k2qA1 ALA 388 H -0.12 0.32 -0.47 -0.55 8.40 7.59 3k2qA1 ALA 388 HA -0.05 0.04 0.45 -0.75 4.34 4.02 3k2qA1 ALA 388 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 3k2qA1 GLY 389 H -0.04 0.10 0.16 -0.55 8.43 8.11 3k2qA1 GLY 389 HA2 -0.05 0.02 0.43 -0.51 4.01 3.89 3k2qA1 GLY 389 HA3 -0.04 0.05 0.41 -0.51 4.01 3.92 3k2qA1 GLU 390 H -0.13 0.17 0.20 -0.55 8.60 8.29 3k2qA1 GLU 390 HA -0.30 0.34 1.03 -0.75 4.29 4.60 3k2qA1 GLU 390 HB2 -0.50 -0.04 0.11 -0.04 2.09 1.63 3k2qA1 GLU 390 HB3 -1.47 0.05 0.01 -0.04 1.99 0.54 3k2qA1 GLU 390 HG2 -0.18 0.02 -0.01 -0.04 2.34 2.12 3k2qA1 GLU 390 HG3 -0.25 0.15 -0.09 -0.04 2.34 2.11 3k2qA1 SER 391 H -0.31 0.37 -0.15 -0.55 8.46 7.82 3k2qA1 SER 391 HA -0.11 0.19 0.82 -0.75 4.49 4.64 3k2qA1 SER 391 HB2 -0.07 -0.08 -0.17 -0.04 3.95 3.60 3k2qA1 SER 391 HB3 -0.08 -0.06 -0.12 -0.04 3.93 3.64 3k2qA1 PHE 392 H -0.21 0.07 -0.15 -0.55 8.34 7.49 3k2qA1 PHE 392 HA 0.11 0.21 0.55 -0.75 4.62 4.74 3k2qA1 PHE 392 HB2 0.09 -0.07 0.05 -0.04 3.15 3.17 3k2qA1 PHE 392 HB3 0.23 0.09 0.08 -0.04 3.06 3.42 3k2qA1 PHE 392 HD2 0.07 0.21 0.09 -0.04 7.28 7.61 3k2qA1 PHE 392 HE2 0.02 -0.01 0.02 -0.04 7.38 7.37 3k2qA1 PHE 392 HZ 0.00 -0.02 0.00 -0.04 7.32 7.27 3k2qA1 PRO 393 HA -0.02 0.11 0.63 -0.51 4.44 4.65 3k2qA1 PRO 393 HB2 -0.16 0.14 0.18 -0.04 2.28 2.40 3k2qA1 PRO 393 HB3 0.06 0.03 0.19 -0.04 2.02 2.26 3k2qA1 PRO 393 HG2 -0.34 -0.04 0.03 -0.04 2.03 1.65 3k2qA1 PRO 393 HG3 -0.03 -0.05 -0.01 -0.04 2.03 1.89 3k2qA1 PRO 393 HD2 0.37 0.02 0.31 -0.04 3.68 4.34 3k2qA1 PRO 393 HD3 0.14 0.37 0.24 -0.04 3.65 4.37 3k2qA1 PRO 394 HA 0.05 0.06 0.54 -0.51 4.44 4.58 3k2qA1 PRO 394 HB2 -0.12 0.01 -0.03 -0.04 2.28 2.09 3k2qA1 PRO 394 HB3 -0.09 0.02 0.09 -0.04 2.02 1.99 3k2qA1 PRO 394 HG2 -0.78 0.01 0.07 -0.04 2.03 1.29 3k2qA1 PRO 394 HG3 -0.39 0.03 0.03 -0.04 2.03 1.66 3k2qA1 PRO 394 HD2 -0.83 0.12 0.23 -0.04 3.68 3.17 3k2qA1 PRO 394 HD3 -0.22 0.14 0.10 -0.04 3.65 3.63 3k2qA1 PHE 395 H 0.19 0.13 0.16 -0.55 8.34 8.26 3k2qA1 PHE 395 HA -0.03 0.25 1.01 -0.75 4.62 5.10 3k2qA1 PHE 395 HB2 -0.04 -0.05 0.03 -0.04 3.15 3.05 3k2qA1 PHE 395 HB3 -0.03 -0.10 -0.25 -0.04 3.06 2.64 3k2qA1 PHE 395 HD2 -0.02 0.03 -0.43 -0.04 7.28 6.82 3k2qA1 PHE 395 HE2 0.02 0.02 -0.03 -0.04 7.38 7.35 3k2qA1 PHE 395 HZ 0.07 -0.05 -0.00 -0.04 7.32 7.29 3k2qA1 ASP 396 H 0.02 0.93 0.17 -0.55 8.40 8.97 3k2qA1 ASP 396 HA 0.04 0.10 0.90 -0.75 4.63 4.92 3k2qA1 ASP 396 HB2 -0.00 0.05 0.02 -0.04 2.71 2.74 3k2qA1 ASP 396 HB3 0.01 -0.01 -0.04 -0.04 2.70 2.61 3k2qA1 ASP 397 H 0.03 0.16 0.09 -0.55 8.40 8.14 3k2qA1 ASP 397 HA 0.02 0.02 0.34 -0.75 4.63 4.26 3k2qA1 ASP 397 HB2 0.02 0.17 -0.02 -0.04 2.71 2.84 3k2qA1 ASP 397 HB3 0.01 0.01 0.20 -0.04 2.70 2.88 3k2qA1 GLY 398 H 0.07 0.06 -0.25 -0.55 8.43 7.77 3k2qA1 GLY 398 HA2 0.05 -0.02 0.26 -0.51 4.01 3.79 3k2qA1 GLY 398 HA3 0.04 0.11 0.43 -0.51 4.01 4.09 3k2qA1 LEU 399 H 0.09 0.44 -0.64 -0.55 8.37 7.72 3k2qA1 LEU 399 HA 0.17 0.22 0.98 -0.75 4.35 4.96 3k2qA1 LEU 399 HB2 0.01 0.05 0.00 -0.04 1.64 1.66 3k2qA1 LEU 399 HB3 -0.01 0.04 0.09 -0.04 1.64 1.71 3k2qA1 LEU 399 HG 0.04 0.03 -0.20 -0.04 1.64 1.47 3k2qA1 LEU 399 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 3k2qA1 LEU 399 HD23 0.03 0.02 -0.06 -0.04 0.89 0.85 3k2qA1 PRO 400 HA -0.95 0.21 0.57 -0.51 4.44 3.76 3k2qA1 PRO 400 HB2 -0.19 -0.03 0.06 -0.04 2.28 2.08 3k2qA1 PRO 400 HB3 -0.40 0.12 0.08 -0.04 2.02 1.78 3k2qA1 PRO 400 HG2 -0.12 -0.05 0.09 -0.04 2.03 1.90 3k2qA1 PRO 400 HG3 -0.70 0.07 0.04 -0.04 2.03 1.40 3k2qA1 PRO 400 HD2 -0.09 0.06 0.21 -0.04 3.68 3.82 3k2qA1 PRO 400 HD3 0.05 0.15 0.23 -0.04 3.65 4.04 3k2qA1 ARG 401 H -0.27 0.65 0.27 -0.55 8.46 8.55 3k2qA1 ARG 401 HA -0.03 0.01 0.47 -0.75 4.34 4.03 3k2qA1 ARG 401 HB2 -0.06 -0.07 -0.09 -0.04 1.90 1.64 3k2qA1 ARG 401 HB3 -0.13 0.05 0.03 -0.04 1.80 1.71 3k2qA1 ARG 401 HG2 0.16 0.07 -0.27 -0.04 1.67 1.59 3k2qA1 ARG 401 HG3 0.03 -0.04 -0.03 -0.04 1.67 1.59 3k2qA1 ARG 401 HD2 0.07 0.00 -0.12 -0.04 3.22 3.13 3k2qA1 ARG 401 HD3 0.07 -0.01 -0.11 -0.04 3.22 3.13 3k2qA1 VAL 402 H 0.02 0.14 0.13 -0.55 8.24 7.98 3k2qA1 VAL 402 HA -0.01 0.27 0.91 -0.75 4.13 4.55 3k2qA1 VAL 402 HB -0.05 -0.08 0.02 -0.04 2.12 1.98 3k2qA1 VAL 402 HG13 -0.03 0.06 -0.17 -0.04 0.97 0.79 3k2qA1 VAL 402 HG23 -0.02 -0.02 -0.10 -0.04 0.95 0.76 3k2qA1 ALA 403 H -0.13 0.16 -0.01 -0.55 8.40 7.86 3k2qA1 ALA 403 HA -0.11 0.06 0.22 -0.75 4.34 3.75 3k2qA1 ALA 403 HB3 -0.12 -0.02 -0.04 -0.04 1.41 1.19 3k2qA1 LYS 404 H -0.05 0.01 -0.08 -0.55 8.42 7.74 3k2qA1 LYS 404 HA -0.02 -0.01 0.33 -0.75 4.32 3.87 3k2qA1 LYS 404 HB2 -0.01 0.41 0.44 -0.04 1.87 2.67 3k2qA1 LYS 404 HB3 -0.00 -0.07 0.16 -0.04 1.79 1.84 3k2qA1 LYS 404 HG2 -0.01 0.16 -0.22 -0.04 1.46 1.35 3k2qA1 LYS 404 HG3 -0.00 -0.04 -0.02 -0.04 1.46 1.36 3k2qA1 LYS 404 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 3k2qA1 LYS 404 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.59 3k2qA1 LYS 404 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.89 3k2qA1 LYS 404 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 3k2qA1 LEU 405 H -0.02 0.11 0.08 -0.55 8.37 7.99 3k2qA1 LEU 405 HA 0.01 0.18 0.82 -0.75 4.35 4.61 3k2qA1 LEU 405 HB2 0.00 0.08 -0.04 -0.04 1.64 1.65 3k2qA1 LEU 405 HB3 0.07 -0.13 -0.01 -0.04 1.64 1.53 3k2qA1 LEU 405 HG -0.07 -0.08 -0.20 -0.04 1.64 1.25 3k2qA1 LEU 405 HD13 -0.05 0.03 -0.11 -0.04 0.93 0.76 3k2qA1 LEU 405 HD23 0.02 0.04 -0.22 -0.04 0.89 0.69 3k2qA1 LYS 406 H 0.04 0.09 0.12 -0.55 8.42 8.11 3k2qA1 LYS 406 HA 0.02 0.15 0.48 -0.75 4.32 4.22 3k2qA1 LYS 406 HB2 0.04 -0.10 0.09 -0.04 1.87 1.86 3k2qA1 LYS 406 HB3 0.03 0.03 -0.02 -0.04 1.79 1.79 3k2qA1 LYS 406 HG2 0.02 0.03 0.01 -0.04 1.46 1.48 3k2qA1 LYS 406 HG3 0.02 -0.05 0.06 -0.04 1.46 1.46 3k2qA1 LYS 406 HD2 0.03 0.09 0.01 -0.04 1.69 1.77 3k2qA1 LYS 406 HD3 0.02 -0.03 0.02 -0.04 1.68 1.66 3k2qA1 LYS 406 HE2 0.02 0.01 0.06 -0.04 2.99 3.04 3k2qA1 LYS 406 HE3 0.02 -0.04 0.04 -0.04 2.99 2.96 3k2qA1 ASN 407 H 0.08 -0.02 -0.03 -0.55 8.53 8.01 3k2qA1 ASN 407 HA 0.12 -0.02 0.21 -0.75 4.76 4.32 3k2qA1 ASN 407 HB2 0.06 0.21 -0.18 -0.04 2.88 2.94 3k2qA1 ASN 407 HB3 0.10 -0.00 0.14 -0.04 2.79 2.98 3k2qA1 ASN 407 HD21 0.01 0.19 0.02 -0.04 7.03 7.21 3k2qA1 ASN 407 HD22 0.04 0.02 -0.07 -0.04 7.74 7.69 3k2qA1 GLN 408 H 0.06 0.02 -0.08 -0.55 8.47 7.92 3k2qA1 GLN 408 HA 0.03 0.17 0.59 -0.75 4.36 4.40 3k2qA1 GLN 408 HB2 0.04 -0.08 0.07 -0.04 2.15 2.14 3k2qA1 GLN 408 HB3 0.04 0.14 -0.09 -0.04 2.02 2.07 3k2qA1 GLN 408 HG2 0.02 0.03 0.04 -0.04 2.40 2.45 3k2qA1 GLN 408 HG3 0.03 0.01 -0.09 -0.04 2.39 2.30 3k2qA1 GLN 408 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 3k2qA1 GLN 408 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 3k2qA1 LEU 409 H 0.02 0.12 0.17 -0.55 8.37 8.13 3k2qA1 LEU 409 HA 0.00 0.31 0.79 -0.75 4.35 4.69 3k2qA1 LEU 409 HB2 0.00 -0.08 0.12 -0.04 1.64 1.65 3k2qA1 LEU 409 HB3 -0.02 0.22 0.07 -0.04 1.64 1.87 3k2qA1 LEU 409 HG -0.02 -0.05 -0.09 -0.04 1.64 1.44 3k2qA1 LEU 409 HD13 0.02 0.02 -0.35 -0.04 0.93 0.58 3k2qA1 LEU 409 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.84 3k2qA1 VAL 410 H -0.07 0.42 0.29 -0.55 8.24 8.34 3k2qA1 VAL 410 HA 0.02 0.04 0.60 -0.75 4.13 4.03 3k2qA1 VAL 410 HB -0.22 0.02 -0.03 -0.04 2.12 1.85 3k2qA1 VAL 410 HG13 0.02 0.04 0.04 -0.04 0.97 1.02 3k2qA1 VAL 410 HG23 -0.22 0.05 -0.08 -0.04 0.95 0.66 3k2qA1 GLU 411 H 0.03 0.09 0.15 -0.55 8.60 8.32 3k2qA1 GLU 411 HA 0.01 -0.02 0.51 -0.75 4.29 4.04 3k2qA1 GLU 411 HB2 0.02 -0.06 0.15 -0.04 2.09 2.16 3k2qA1 GLU 411 HB3 0.03 0.03 0.19 -0.04 1.99 2.20 3k2qA1 GLU 411 HG2 0.01 0.17 -0.11 -0.04 2.34 2.37 3k2qA1 GLU 411 HG3 0.01 -0.08 0.05 -0.04 2.34 2.28 3k2qA1 LYS 412 H 0.00 0.02 0.20 -0.55 8.42 8.09 3k2qA1 LYS 412 HA 0.03 0.08 0.33 -0.75 4.32 4.01 3k2qA1 LYS 412 HB2 -0.01 -0.02 0.05 -0.04 1.87 1.85 3k2qA1 LYS 412 HB3 -0.01 -0.08 0.11 -0.04 1.79 1.76 3k2qA1 LYS 412 HG2 -0.02 0.09 0.17 -0.04 1.46 1.66 3k2qA1 LYS 412 HG3 -0.02 -0.05 0.09 -0.04 1.46 1.44 3k2qA1 LYS 412 HD2 -0.03 -0.07 0.02 -0.04 1.69 1.56 3k2qA1 LYS 412 HD3 -0.03 0.01 0.08 -0.04 1.68 1.71 3k2qA1 LYS 412 HE2 -0.04 0.18 0.04 -0.04 2.99 3.13 3k2qA1 LYS 412 HE3 -0.03 -0.09 0.04 -0.04 2.99 2.87 3k2qA1 LYS 413 H -0.01 -0.09 0.18 -0.55 8.42 7.95 3k2qA1 LYS 413 HA -0.05 0.12 0.68 -0.75 4.32 4.32 3k2qA1 LYS 413 HB2 -0.16 -0.00 -0.17 -0.04 1.87 1.49 3k2qA1 LYS 413 HB3 -0.16 -0.03 -0.03 -0.04 1.79 1.53 3k2qA1 LYS 413 HG2 -0.18 -0.01 0.03 -0.04 1.46 1.27 3k2qA1 LYS 413 HG3 -0.09 -0.03 0.17 -0.04 1.46 1.47 3k2qA1 LYS 413 HD2 -0.09 -0.08 0.05 -0.04 1.69 1.53 3k2qA1 LYS 413 HD3 -0.12 0.17 -0.08 -0.04 1.68 1.60 3k2qA1 LYS 413 HE2 -0.99 -0.07 -0.10 -0.04 2.99 1.79 3k2qA1 LYS 413 HE3 -0.36 0.11 0.03 -0.04 2.99 2.72 3k2qA1 LEU 414 H -0.04 -0.00 0.16 -0.55 8.37 7.94 3k2qA1 LEU 414 HA -0.05 0.15 0.43 -0.75 4.35 4.12 3k2qA1 LEU 414 HB2 -0.05 -0.02 0.13 -0.04 1.64 1.67 3k2qA1 LEU 414 HB3 -0.05 -0.15 0.21 -0.04 1.64 1.61 3k2qA1 LEU 414 HG -0.06 0.01 0.03 -0.04 1.64 1.57 3k2qA1 LEU 414 HD13 -0.09 0.03 -0.06 -0.04 0.93 0.77 3k2qA1 LEU 414 HD23 -0.08 0.01 -0.07 -0.04 0.89 0.71 3k2qA1 ARG 415 H -0.03 0.22 0.08 -0.55 8.46 8.17 3k2qA1 ARG 415 HA -0.02 0.20 0.85 -0.75 4.34 4.62 3k2qA1 ARG 415 HB2 -0.01 0.00 0.14 -0.04 1.90 1.99 3k2qA1 ARG 415 HB3 -0.01 -0.03 0.19 -0.04 1.80 1.91 3k2qA1 ARG 415 HG2 -0.02 0.12 -0.43 -0.04 1.67 1.30 3k2qA1 ARG 415 HG3 -0.02 -0.02 -0.04 -0.04 1.67 1.55 3k2qA1 ARG 415 HD2 -0.01 -0.06 0.01 -0.04 3.22 3.13 3k2qA1 ARG 415 HD3 -0.01 -0.00 0.04 -0.04 3.22 3.20 3k2qA1 THR 416 H -0.03 0.07 -0.16 -0.55 8.28 7.61 3k2qA1 THR 416 HA -0.04 0.07 0.29 -0.75 4.39 3.95 3k2qA1 THR 416 HB 0.04 0.19 0.27 -0.04 4.32 4.78 3k2qA1 THR 416 HG23 -0.02 -0.11 0.06 -0.04 1.22 1.11 3k2qA1 GLU 417 H -0.06 0.13 0.05 -0.55 8.60 8.17 3k2qA1 GLU 417 HA 0.06 -0.02 0.39 -0.75 4.29 3.96 3k2qA1 GLU 417 HB2 -0.03 0.01 0.23 -0.04 2.09 2.26 3k2qA1 GLU 417 HB3 -0.06 -0.01 -0.49 -0.04 1.99 1.39 3k2qA1 GLU 417 HG2 -0.09 0.50 0.00 -0.04 2.34 2.71 3k2qA1 GLU 417 HG3 -0.08 -0.16 -0.48 -0.04 2.34 1.58 3k2qA1 PHE 418 H 0.23 0.13 0.13 -0.55 8.34 8.28 3k2qA1 PHE 418 HA -0.03 0.14 0.79 -0.75 4.62 4.76 3k2qA1 PHE 418 HB2 -0.01 -0.01 0.11 -0.04 3.15 3.19 3k2qA1 PHE 418 HB3 -0.01 0.11 0.06 -0.04 3.06 3.18 3k2qA1 PHE 418 HD2 -0.01 -0.02 -0.01 -0.04 7.28 7.19 3k2qA1 PHE 418 HE2 -0.01 0.00 -0.02 -0.04 7.38 7.32 3k2qA1 PHE 418 HZ -0.01 0.00 -0.01 -0.04 7.32 7.26 3k2qA1 GLU 419 H 0.10 0.09 0.11 -0.55 8.60 8.36 3k2qA1 GLU 419 HA 0.07 0.25 0.82 -0.75 4.29 4.67 3k2qA1 GLU 419 HB2 -0.06 -0.08 0.10 -0.04 2.09 2.02 3k2qA1 GLU 419 HB3 -0.12 0.10 -0.05 -0.04 1.99 1.88 3k2qA1 GLU 419 HG2 0.03 0.03 -0.10 -0.04 2.34 2.26 3k2qA1 GLU 419 HG3 0.10 -0.19 -0.11 -0.04 2.34 2.11 3k2qA1 LEU 420 H 0.30 0.10 0.03 -0.55 8.37 8.26 3k2qA1 LEU 420 HA 0.11 0.28 0.62 -0.75 4.35 4.60 3k2qA1 LEU 420 HB2 0.15 -0.05 0.09 -0.04 1.64 1.79 3k2qA1 LEU 420 HB3 0.07 0.03 0.07 -0.04 1.64 1.77 3k2qA1 LEU 420 HG 0.10 -0.01 -0.13 -0.04 1.64 1.56 3k2qA1 LEU 420 HD13 0.02 -0.00 0.01 -0.04 0.93 0.92 3k2qA1 LEU 420 HD23 0.05 0.03 -0.03 -0.04 0.89 0.89