============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TRP 37 1.040 -20.077 39.136 32.280 -99.200 -91.000 TRP6 37 1.020 -18.829 37.189 32.784 -99.200 -91.000 TRP 40 1.040 -11.882 42.385 36.017 -99.200 -91.000 TRP6 40 1.020 -10.138 41.042 36.874 -99.200 -91.000 TRP 46 1.040 -4.222 48.658 29.884 -99.200 -91.000 TRP6 46 1.020 -3.505 50.797 30.596 -99.200 -91.000 TYR 57 0.840 3.808 38.018 46.482 -99.200 -91.000 HIS 60 0.900 11.874 37.559 47.656 -99.200 -91.000 TYR 61 0.840 11.018 29.686 43.580 -99.200 -91.000 PHE 100 1.000 11.486 37.494 36.708 -99.200 -91.000 HIS 113 0.900 16.580 45.468 27.252 -99.200 -91.000 PHE 125 1.000 6.754 38.424 22.672 -99.200 -91.000 PHE 155 1.000 -12.190 19.352 21.189 -99.200 -91.000 HIS 158 0.900 -16.470 12.082 23.623 -99.200 -91.000 PHE 163 1.000 -18.941 23.718 25.589 -99.200 -91.000 PHE 172 1.000 -27.076 29.697 27.478 -99.200 -91.000 PHE 221 1.000 -17.105 32.472 35.033 -99.200 -91.000 TRP 234 1.040 -22.387 37.068 38.478 -99.200 -91.000 TRP6 234 1.020 -21.904 36.079 36.382 -99.200 -91.000 HIS 241 0.900 -13.703 16.674 41.053 -99.200 -91.000 TRP 243 1.040 -12.404 27.289 41.220 -99.200 -91.000 TRP6 243 1.020 -12.548 29.266 39.925 -99.200 -91.000 HIS 250 0.900 -8.196 29.343 28.657 -99.200 -91.000 PHE 254 1.000 -4.929 29.040 25.013 -99.200 -91.000 TYR 255 0.840 -5.636 18.293 21.997 -99.200 -91.000 HIS 282 0.900 26.023 32.655 21.201 -99.200 -91.000 TYR 289 0.840 13.181 42.021 21.232 -99.200 -91.000 PHE 299 1.000 10.094 37.288 33.191 -99.200 -91.000 HIS 303 0.900 0.827 38.170 24.763 -99.200 -91.000 TRP 318 1.040 2.228 22.384 31.044 -99.200 -91.000 TRP6 318 1.020 3.455 23.084 29.146 -99.200 -91.000 PHE 335 1.000 12.580 26.409 27.052 -99.200 -91.000 TRP 338 1.040 20.789 22.668 35.194 -99.200 -91.000 TRP6 338 1.020 21.184 23.031 37.500 -99.200 -91.000 TRP 347 1.040 24.586 17.241 30.259 -99.200 -91.000 TRP6 347 1.020 23.977 15.317 29.019 -99.200 -91.000 PHE 354 1.000 2.060 24.994 38.792 -99.200 -91.000 PHE 396 1.000 16.595 23.104 23.833 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dkqA1 GLN 1 HA -0.00 -0.14 0.21 -0.75 4.36 3.68 1dkqA1 GLN 1 HB2 -0.00 0.01 -0.00 -0.04 2.15 2.11 1dkqA1 GLN 1 HB3 -0.00 -0.05 0.05 -0.04 2.02 1.97 1dkqA1 GLN 1 HG2 0.00 0.10 -0.15 -0.04 2.40 2.31 1dkqA1 GLN 1 HG3 0.00 -0.00 -0.03 -0.04 2.39 2.32 1dkqA1 GLN 1 HE21 0.00 -0.03 0.01 -0.04 6.97 6.91 1dkqA1 GLN 1 HE22 0.00 0.02 0.00 -0.04 7.69 7.67 1dkqA1 SER 2 H -0.01 0.01 0.07 -0.55 8.46 7.99 1dkqA1 SER 2 HA -0.01 -0.03 0.37 -0.75 4.49 4.08 1dkqA1 SER 2 HB2 -0.01 -0.01 0.06 -0.04 3.95 3.95 1dkqA1 SER 2 HB3 -0.01 0.03 0.01 -0.04 3.93 3.91 1dkqA1 GLU 3 H -0.00 0.05 0.20 -0.55 8.60 8.30 1dkqA1 GLU 3 HA 0.01 0.24 0.88 -0.75 4.29 4.67 1dkqA1 GLU 3 HB2 0.01 0.05 0.06 -0.04 2.09 2.17 1dkqA1 GLU 3 HB3 0.01 -0.08 0.02 -0.04 1.99 1.90 1dkqA1 GLU 3 HG2 0.02 -0.07 0.01 -0.04 2.34 2.26 1dkqA1 GLU 3 HG3 0.02 0.11 0.08 -0.04 2.34 2.51 1dkqA1 PRO 4 HA -0.00 -0.04 0.51 -0.51 4.44 4.40 1dkqA1 PRO 4 HB2 0.07 0.08 0.11 -0.04 2.28 2.51 1dkqA1 PRO 4 HB3 0.07 0.02 0.15 -0.04 2.02 2.22 1dkqA1 PRO 4 HG2 0.05 0.11 0.11 -0.04 2.03 2.26 1dkqA1 PRO 4 HG3 0.03 0.02 0.07 -0.04 2.03 2.11 1dkqA1 PRO 4 HD2 0.03 0.11 0.22 -0.04 3.68 4.00 1dkqA1 PRO 4 HD3 0.02 0.22 0.25 -0.04 3.65 4.10 1dkqA1 GLU 5 H -0.02 0.10 0.23 -0.55 8.60 8.36 1dkqA1 GLU 5 HA 0.02 0.21 0.75 -0.75 4.29 4.51 1dkqA1 GLU 5 HB2 -0.02 -0.13 0.17 -0.04 2.09 2.07 1dkqA1 GLU 5 HB3 -0.02 0.09 0.11 -0.04 1.99 2.13 1dkqA1 GLU 5 HG2 -0.07 0.04 0.14 -0.04 2.34 2.41 1dkqA1 GLU 5 HG3 -0.09 -0.02 -0.07 -0.04 2.34 2.12 1dkqA1 LEU 6 H 0.05 0.13 -0.06 -0.55 8.37 7.95 1dkqA1 LEU 6 HA 0.17 0.24 0.95 -0.75 4.35 4.96 1dkqA1 LEU 6 HB2 -0.08 -0.02 0.03 -0.04 1.64 1.53 1dkqA1 LEU 6 HB3 0.38 0.05 -0.19 -0.04 1.64 1.84 1dkqA1 LEU 6 HG -0.27 0.00 -0.14 -0.04 1.64 1.20 1dkqA1 LEU 6 HD13 0.05 0.00 -0.27 -0.04 0.93 0.68 1dkqA1 LEU 6 HD23 -0.16 -0.04 -0.30 -0.04 0.89 0.35 1dkqA1 LYS 7 H 0.26 0.68 0.28 -0.55 8.42 9.08 1dkqA1 LYS 7 HA 0.20 0.22 1.03 -0.75 4.32 5.01 1dkqA1 LYS 7 HB2 0.09 -0.03 -0.03 -0.04 1.87 1.86 1dkqA1 LYS 7 HB3 0.08 -0.06 0.13 -0.04 1.79 1.90 1dkqA1 LYS 7 HG2 -0.02 0.24 -0.21 -0.04 1.46 1.43 1dkqA1 LYS 7 HG3 0.03 0.04 0.05 -0.04 1.46 1.54 1dkqA1 LYS 7 HD2 0.03 -0.07 -0.02 -0.04 1.69 1.59 1dkqA1 LYS 7 HD3 0.02 -0.06 -0.05 -0.04 1.68 1.54 1dkqA1 LYS 7 HE2 -0.02 0.15 -0.00 -0.04 2.99 3.07 1dkqA1 LYS 7 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 1dkqA1 LEU 8 H -0.21 0.24 0.16 -0.55 8.37 8.01 1dkqA1 LEU 8 HA -0.98 0.03 0.58 -0.75 4.35 3.22 1dkqA1 LEU 8 HB2 -0.80 0.02 0.18 -0.04 1.64 0.99 1dkqA1 LEU 8 HB3 -0.48 0.08 -0.02 -0.04 1.64 1.17 1dkqA1 LEU 8 HG -2.38 -0.07 -0.04 -0.04 1.64 -0.88 1dkqA1 LEU 8 HD13 -0.33 0.00 -0.09 -0.04 0.93 0.47 1dkqA1 LEU 8 HD23 -0.88 0.01 -0.02 -0.04 0.89 -0.04 1dkqA1 GLU 9 H -0.30 0.43 0.47 -0.55 8.60 8.65 1dkqA1 GLU 9 HA -0.12 0.23 0.99 -0.75 4.29 4.64 1dkqA1 GLU 9 HB2 -0.05 -0.01 0.04 -0.04 2.09 2.02 1dkqA1 GLU 9 HB3 -0.05 -0.01 0.08 -0.04 1.99 1.97 1dkqA1 GLU 9 HG2 -0.04 0.10 -0.21 -0.04 2.34 2.14 1dkqA1 GLU 9 HG3 -0.03 0.11 -0.21 -0.04 2.34 2.17 1dkqA1 SER 10 H -0.21 0.13 0.37 -0.55 8.46 8.20 1dkqA1 SER 10 HA -0.07 0.34 0.91 -0.75 4.49 4.90 1dkqA1 SER 10 HB2 -0.04 0.05 -0.21 -0.04 3.95 3.70 1dkqA1 SER 10 HB3 -0.04 -0.18 0.10 -0.04 3.93 3.76 1dkqA1 VAL 11 H -0.03 0.79 0.40 -0.55 8.24 8.85 1dkqA1 VAL 11 HA -0.01 0.24 1.16 -0.75 4.13 4.76 1dkqA1 VAL 11 HB 0.00 0.01 0.15 -0.04 2.12 2.24 1dkqA1 VAL 11 HG13 0.04 -0.02 -0.17 -0.04 0.97 0.78 1dkqA1 VAL 11 HG23 -0.10 -0.02 -0.18 -0.04 0.95 0.61 1dkqA1 VAL 12 H 0.08 0.79 0.38 -0.55 8.24 8.95 1dkqA1 VAL 12 HA 0.03 0.21 1.06 -0.75 4.13 4.67 1dkqA1 VAL 12 HB 0.08 -0.06 0.13 -0.04 2.12 2.24 1dkqA1 VAL 12 HG13 -0.03 -0.03 -0.15 -0.04 0.97 0.72 1dkqA1 VAL 12 HG23 -0.00 0.01 -0.26 -0.04 0.95 0.66 1dkqA1 ILE 13 H -0.02 0.85 0.40 -0.55 8.25 8.94 1dkqA1 ILE 13 HA 0.02 0.26 1.14 -0.75 4.18 4.84 1dkqA1 ILE 13 HB -0.11 -0.04 0.16 -0.04 1.89 1.85 1dkqA1 ILE 13 HG12 0.06 0.00 -0.17 -0.04 1.49 1.34 1dkqA1 ILE 13 HG13 0.07 -0.01 -0.27 -0.04 1.21 0.96 1dkqA1 ILE 13 HG23 -0.13 -0.02 -0.30 -0.04 0.93 0.43 1dkqA1 ILE 13 HD13 0.20 0.00 -0.14 -0.04 0.88 0.91 1dkqA1 VAL 14 H -0.02 0.66 0.25 -0.55 8.24 8.59 1dkqA1 VAL 14 HA -0.19 0.17 0.99 -0.75 4.13 4.36 1dkqA1 VAL 14 HB 0.08 -0.04 0.23 -0.04 2.12 2.35 1dkqA1 VAL 14 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 1dkqA1 VAL 14 HG23 0.10 0.02 -0.12 -0.04 0.95 0.91 1dkqA1 SER 15 H -0.45 0.67 0.24 -0.55 8.46 8.38 1dkqA1 SER 15 HA -0.09 0.39 1.08 -0.75 4.49 5.10 1dkqA1 SER 15 HB2 -0.23 -0.03 -0.15 -0.04 3.95 3.50 1dkqA1 SER 15 HB3 -0.63 -0.07 -0.05 -0.04 3.93 3.13 1dkqA1 ARG 16 H 0.01 0.62 0.08 -0.55 8.46 8.61 1dkqA1 ARG 16 HA -0.00 -0.04 0.23 -0.75 4.34 3.77 1dkqA1 ARG 16 HB2 0.07 -0.03 -0.18 -0.04 1.90 1.73 1dkqA1 ARG 16 HB3 0.05 0.09 0.02 -0.04 1.80 1.92 1dkqA1 ARG 16 HG2 0.05 0.35 -0.04 -0.04 1.67 1.99 1dkqA1 ARG 16 HG3 0.09 -0.34 0.03 -0.04 1.67 1.41 1dkqA1 ARG 16 HD2 0.09 0.03 -0.10 -0.04 3.22 3.20 1dkqA1 ARG 16 HD3 0.06 0.06 -0.50 -0.04 3.22 2.79 1dkqA1 ALA 17 H -0.04 0.11 0.20 -0.55 8.40 8.13 1dkqA1 ALA 17 HA -0.00 0.08 0.39 -0.75 4.34 4.05 1dkqA1 ALA 17 HB3 -0.04 -0.01 -0.04 -0.04 1.41 1.29 1dkqA1 GLY 18 H 0.03 0.10 0.05 -0.55 8.43 8.06 1dkqA1 GLY 18 HA2 0.05 0.08 0.38 -0.51 4.01 4.02 1dkqA1 GLY 18 HA3 0.05 0.10 0.27 -0.51 4.01 3.92 1dkqA1 VAL 19 H 0.06 0.18 0.09 -0.55 8.24 8.01 1dkqA1 VAL 19 HA 0.04 0.03 0.37 -0.75 4.13 3.82 1dkqA1 VAL 19 HB 0.11 -0.14 0.08 -0.04 2.12 2.14 1dkqA1 VAL 19 HG13 0.24 0.02 -0.13 -0.04 0.97 1.06 1dkqA1 VAL 19 HG23 0.08 0.05 -0.00 -0.04 0.95 1.03 1dkqA1 ARG 20 H -0.07 0.22 0.21 -0.55 8.46 8.27 1dkqA1 ARG 20 HA 0.01 0.10 0.85 -0.75 4.34 4.54 1dkqA1 ARG 20 HB2 -0.05 0.02 -0.35 -0.04 1.90 1.49 1dkqA1 ARG 20 HB3 -0.01 -0.02 -0.38 -0.04 1.80 1.35 1dkqA1 ARG 20 HG2 -0.06 0.03 -0.07 -0.04 1.67 1.53 1dkqA1 ARG 20 HG3 -0.19 -0.01 -0.34 -0.04 1.67 1.09 1dkqA1 ARG 20 HD2 -0.07 0.05 -0.12 -0.04 3.22 3.04 1dkqA1 ARG 20 HD3 -0.00 -0.02 -0.12 -0.04 3.22 3.03 1dkqA1 ALA 21 H -0.17 0.40 0.12 -0.55 8.40 8.21 1dkqA1 ALA 21 HA -2.20 0.12 0.55 -0.75 4.34 2.06 1dkqA1 ALA 21 HB3 -0.25 -0.01 0.04 -0.04 1.41 1.15 1dkqA1 PRO 22 HA -0.32 0.03 0.42 -0.51 4.44 4.06 1dkqA1 PRO 22 HB2 -0.28 0.09 0.08 -0.04 2.28 2.13 1dkqA1 PRO 22 HB3 -0.32 0.02 0.17 -0.04 2.02 1.85 1dkqA1 PRO 22 HG2 -0.31 0.03 0.07 -0.04 2.03 1.77 1dkqA1 PRO 22 HG3 -0.22 0.09 0.10 -0.04 2.03 1.97 1dkqA1 PRO 22 HD2 -2.14 0.09 0.23 -0.04 3.68 1.82 1dkqA1 PRO 22 HD3 -1.09 0.17 0.18 -0.04 3.65 2.88 1dkqA1 THR 23 H -0.15 0.11 0.19 -0.55 8.28 7.88 1dkqA1 THR 23 HA -0.08 0.12 0.51 -0.75 4.39 4.19 1dkqA1 THR 23 HB -0.04 0.02 0.07 -0.04 4.32 4.33 1dkqA1 THR 23 HG23 -0.04 0.01 0.06 -0.04 1.22 1.20 1dkqA1 LYS 24 H -0.15 0.12 -0.09 -0.55 8.42 7.74 1dkqA1 LYS 24 HA -0.08 0.23 0.66 -0.75 4.32 4.37 1dkqA1 LYS 24 HB2 -0.06 -0.08 0.01 -0.04 1.87 1.70 1dkqA1 LYS 24 HB3 -0.05 0.13 -0.18 -0.04 1.79 1.65 1dkqA1 LYS 24 HG2 -0.10 -0.08 -0.05 -0.04 1.46 1.20 1dkqA1 LYS 24 HG3 -0.10 -0.06 -0.15 -0.04 1.46 1.11 1dkqA1 LYS 24 HD2 -0.05 -0.00 -0.06 -0.04 1.69 1.54 1dkqA1 LYS 24 HD3 -0.04 -0.02 -0.06 -0.04 1.68 1.52 1dkqA1 LYS 24 HE2 -0.04 0.08 -0.13 -0.04 2.99 2.87 1dkqA1 LYS 24 HE3 -0.04 -0.04 -0.11 -0.04 2.99 2.76 1dkqA1 ALA 25 H -0.06 0.21 -0.04 -0.55 8.40 7.96 1dkqA1 ALA 25 HA -0.14 0.15 0.69 -0.75 4.34 4.28 1dkqA1 ALA 25 HB3 -0.03 0.04 0.04 -0.04 1.41 1.42 1dkqA1 THR 26 H -0.08 0.10 -0.02 -0.55 8.28 7.73 1dkqA1 THR 26 HA -0.00 0.25 0.69 -0.75 4.39 4.57 1dkqA1 THR 26 HB 0.01 -0.07 0.18 -0.04 4.32 4.40 1dkqA1 THR 26 HG23 -0.03 0.04 -0.03 -0.04 1.22 1.16 1dkqA1 GLN 27 H 0.03 0.18 0.19 -0.55 8.47 8.32 1dkqA1 GLN 27 HA 0.07 0.20 0.51 -0.75 4.36 4.39 1dkqA1 GLN 27 HB2 0.04 0.06 0.13 -0.04 2.15 2.34 1dkqA1 GLN 27 HB3 0.04 -0.03 0.11 -0.04 2.02 2.10 1dkqA1 GLN 27 HG2 0.04 0.05 0.01 -0.04 2.40 2.45 1dkqA1 GLN 27 HG3 0.05 -0.02 -0.09 -0.04 2.39 2.29 1dkqA1 GLN 27 HE21 0.06 0.08 0.01 -0.04 6.97 7.08 1dkqA1 GLN 27 HE22 0.07 -0.05 0.02 -0.04 7.69 7.69 1dkqA1 LEU 28 H 0.05 0.05 -0.04 -0.55 8.37 7.88 1dkqA1 LEU 28 HA 0.09 0.13 0.39 -0.75 4.35 4.20 1dkqA1 LEU 28 HB2 0.05 0.02 0.09 -0.04 1.64 1.76 1dkqA1 LEU 28 HB3 0.05 -0.05 0.02 -0.04 1.64 1.62 1dkqA1 LEU 28 HG 0.08 0.06 -0.01 -0.04 1.64 1.72 1dkqA1 LEU 28 HD13 0.05 0.00 -0.05 -0.04 0.93 0.89 1dkqA1 LEU 28 HD23 0.12 -0.00 -0.19 -0.04 0.89 0.77 1dkqA1 MET 29 H 0.05 -0.01 -0.35 -0.55 8.47 7.62 1dkqA1 MET 29 HA 0.19 0.05 0.29 -0.75 4.52 4.30 1dkqA1 MET 29 HB2 -0.06 0.14 0.01 -0.04 2.15 2.20 1dkqA1 MET 29 HB3 -0.28 0.10 -0.01 -0.04 2.03 1.80 1dkqA1 MET 29 HG2 -0.13 0.05 -0.00 -0.04 2.63 2.51 1dkqA1 MET 29 HG3 -0.05 -0.14 -0.00 -0.04 2.56 2.32 1dkqA1 MET 29 HE3 -0.71 0.04 0.03 -0.04 2.10 1.42 1dkqA1 GLN 30 H 0.18 0.15 -0.56 -0.55 8.47 7.69 1dkqA1 GLN 30 HA 0.47 0.19 0.68 -0.75 4.36 4.94 1dkqA1 GLN 30 HB2 0.23 -0.03 0.07 -0.04 2.15 2.37 1dkqA1 GLN 30 HB3 0.15 0.03 0.13 -0.04 2.02 2.29 1dkqA1 GLN 30 HG2 0.13 -0.06 0.00 -0.04 2.40 2.43 1dkqA1 GLN 30 HG3 0.12 0.02 -0.10 -0.04 2.39 2.40 1dkqA1 GLN 30 HE21 0.09 0.45 0.10 -0.04 6.97 7.57 1dkqA1 GLN 30 HE22 0.11 0.14 0.25 -0.04 7.69 8.15 1dkqA1 ASP 31 H 0.15 0.40 0.01 -0.55 8.40 8.41 1dkqA1 ASP 31 HA 0.09 0.07 0.48 -0.75 4.63 4.52 1dkqA1 ASP 31 HB2 0.11 0.03 0.15 -0.04 2.71 2.96 1dkqA1 ASP 31 HB3 0.08 -0.13 0.07 -0.04 2.70 2.68 1dkqA1 VAL 32 H 0.25 0.32 -0.44 -0.55 8.24 7.83 1dkqA1 VAL 32 HA 0.35 0.03 0.69 -0.75 4.13 4.45 1dkqA1 VAL 32 HB 0.33 -0.06 0.10 -0.04 2.12 2.45 1dkqA1 VAL 32 HG13 0.28 -0.01 -0.09 -0.04 0.97 1.11 1dkqA1 VAL 32 HG23 0.34 0.03 -0.11 -0.04 0.95 1.17 1dkqA1 THR 33 H 0.14 0.46 -0.38 -0.55 8.28 7.95 1dkqA1 THR 33 HA -0.05 0.28 0.54 -0.75 4.39 4.40 1dkqA1 THR 33 HB -0.04 -0.04 -0.04 -0.04 4.32 4.16 1dkqA1 THR 33 HG23 -0.00 0.02 0.01 -0.04 1.22 1.20 1dkqA1 PRO 34 HA -0.09 0.05 0.66 -0.51 4.44 4.55 1dkqA1 PRO 34 HB2 -0.14 -0.07 0.08 -0.04 2.28 2.11 1dkqA1 PRO 34 HB3 -0.11 0.41 0.15 -0.04 2.02 2.44 1dkqA1 PRO 34 HG2 -0.28 -0.03 0.00 -0.04 2.03 1.68 1dkqA1 PRO 34 HG3 -0.16 -0.01 0.01 -0.04 2.03 1.83 1dkqA1 PRO 34 HD2 -0.27 0.42 0.24 -0.04 3.68 4.03 1dkqA1 PRO 34 HD3 -0.12 0.09 -0.24 -0.04 3.65 3.34 1dkqA1 ASP 35 H -0.57 0.10 -0.18 -0.55 8.40 7.20 1dkqA1 ASP 35 HA -0.33 0.10 0.61 -0.75 4.63 4.25 1dkqA1 ASP 35 HB2 -2.17 0.02 -0.04 -0.04 2.71 0.47 1dkqA1 ASP 35 HB3 -1.28 -0.01 0.03 -0.04 2.70 1.39 1dkqA1 ALA 36 H -0.01 0.11 0.12 -0.55 8.40 8.07 1dkqA1 ALA 36 HA 0.16 0.14 0.79 -0.75 4.34 4.69 1dkqA1 ALA 36 HB3 0.14 0.01 0.04 -0.04 1.41 1.56 1dkqA1 TRP 37 H 0.51 0.11 0.11 -0.55 7.97 8.16 1dkqA1 TRP 37 HA 0.36 0.06 0.42 -0.75 4.62 4.70 1dkqA1 TRP 37 HB2 0.20 -0.06 0.08 -0.04 3.23 3.40 1dkqA1 TRP 37 HB3 0.18 0.09 -0.00 -0.04 3.23 3.46 1dkqA1 TRP 37 HD1 0.22 -0.03 -0.02 -0.04 7.22 7.34 1dkqA1 TRP 37 HE1 0.24 0.61 -0.00 -0.04 10.20 11.00 1dkqA1 TRP 37 HE3 0.03 0.07 0.04 -0.04 7.59 7.68 1dkqA1 TRP 37 HZ2 0.25 -0.00 -0.01 -0.04 7.44 7.64 1dkqA1 TRP 37 HZ3 -0.15 -0.05 -0.02 -0.04 7.13 6.87 1dkqA1 TRP 37 HH2 -0.23 -0.05 -0.01 -0.04 7.19 6.86 1dkqA1 PRO 38 HA 0.12 0.04 0.51 -0.51 4.44 4.60 1dkqA1 PRO 38 HB2 -0.10 0.11 -0.00 -0.04 2.28 2.25 1dkqA1 PRO 38 HB3 -0.03 0.02 0.11 -0.04 2.02 2.07 1dkqA1 PRO 38 HG2 0.14 0.01 0.08 -0.04 2.03 2.23 1dkqA1 PRO 38 HG3 -0.09 -0.03 0.07 -0.04 2.03 1.94 1dkqA1 PRO 38 HD2 0.30 0.01 0.23 -0.04 3.68 4.18 1dkqA1 PRO 38 HD3 -0.20 0.18 0.21 -0.04 3.65 3.80 1dkqA1 THR 39 H 0.06 0.08 0.16 -0.55 8.28 8.04 1dkqA1 THR 39 HA 0.23 0.09 0.60 -0.75 4.39 4.56 1dkqA1 THR 39 HB 0.10 0.06 0.06 -0.04 4.32 4.50 1dkqA1 THR 39 HG23 0.11 0.00 0.01 -0.04 1.22 1.30 1dkqA1 TRP 40 H 0.36 0.11 0.16 -0.55 7.97 8.06 1dkqA1 TRP 40 HA 0.03 0.23 0.84 -0.75 4.62 4.96 1dkqA1 TRP 40 HB2 0.00 0.04 0.11 -0.04 3.23 3.34 1dkqA1 TRP 40 HB3 0.02 -0.07 0.08 -0.04 3.23 3.21 1dkqA1 TRP 40 HD1 0.03 0.03 -0.04 -0.04 7.22 7.20 1dkqA1 TRP 40 HE1 0.05 -0.00 -0.01 -0.04 10.20 10.19 1dkqA1 TRP 40 HE3 0.03 -0.06 -0.08 -0.04 7.59 7.45 1dkqA1 TRP 40 HZ2 0.05 -0.03 -0.10 -0.04 7.44 7.31 1dkqA1 TRP 40 HZ3 0.03 -0.06 -0.18 -0.04 7.13 6.89 1dkqA1 TRP 40 HH2 0.03 0.14 -0.44 -0.04 7.19 6.87 1dkqA1 PRO 41 HA 0.07 0.12 0.50 -0.51 4.44 4.62 1dkqA1 PRO 41 HB2 0.08 0.00 0.08 -0.04 2.28 2.40 1dkqA1 PRO 41 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 1dkqA1 PRO 41 HG2 0.20 -0.02 0.02 -0.04 2.03 2.19 1dkqA1 PRO 41 HG3 0.08 0.05 0.07 -0.04 2.03 2.20 1dkqA1 PRO 41 HD2 0.36 0.06 0.20 -0.04 3.68 4.27 1dkqA1 PRO 41 HD3 -0.06 0.21 0.17 -0.04 3.65 3.92 1dkqA1 VAL 42 H 0.23 0.10 -0.28 -0.55 8.24 7.74 1dkqA1 VAL 42 HA 0.03 0.21 0.90 -0.75 4.13 4.52 1dkqA1 VAL 42 HB 0.22 -0.08 0.03 -0.04 2.12 2.25 1dkqA1 VAL 42 HG13 0.18 0.03 -0.18 -0.04 0.97 0.96 1dkqA1 VAL 42 HG23 0.20 0.07 -0.30 -0.04 0.95 0.89 1dkqA1 LYS 43 H -0.38 0.08 0.09 -0.55 8.42 7.65 1dkqA1 LYS 43 HA -0.29 0.07 0.38 -0.75 4.32 3.73 1dkqA1 LYS 43 HB2 -2.01 -0.02 0.02 -0.04 1.87 -0.19 1dkqA1 LYS 43 HB3 -0.76 0.01 0.11 -0.04 1.79 1.11 1dkqA1 LYS 43 HG2 -0.53 0.03 0.04 -0.04 1.46 0.96 1dkqA1 LYS 43 HG3 -0.85 -0.02 0.09 -0.04 1.46 0.64 1dkqA1 LYS 43 HD2 -0.80 0.02 0.02 -0.04 1.69 0.89 1dkqA1 LYS 43 HD3 -3.08 -0.02 0.02 -0.04 1.68 -1.43 1dkqA1 LYS 43 HE2 -0.28 -0.00 0.01 -0.04 2.99 2.68 1dkqA1 LYS 43 HE3 -0.58 0.02 0.03 -0.04 2.99 2.41 1dkqA1 LEU 44 H -0.21 0.07 0.13 -0.55 8.37 7.81 1dkqA1 LEU 44 HA -0.13 0.12 0.35 -0.75 4.35 3.93 1dkqA1 LEU 44 HB2 -0.09 -0.07 0.09 -0.04 1.64 1.53 1dkqA1 LEU 44 HB3 -0.09 0.14 -0.11 -0.04 1.64 1.54 1dkqA1 LEU 44 HG -0.09 -0.06 0.03 -0.04 1.64 1.49 1dkqA1 LEU 44 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.72 1dkqA1 LEU 44 HD23 -0.10 -0.00 -0.21 -0.04 0.89 0.54 1dkqA1 GLY 45 H -0.12 0.52 -0.13 -0.55 8.43 8.15 1dkqA1 GLY 45 HA2 -0.02 0.05 0.23 -0.51 4.01 3.76 1dkqA1 GLY 45 HA3 0.09 -0.02 0.36 -0.51 4.01 3.94 1dkqA1 TRP 46 H 0.23 0.45 -0.51 -0.55 7.97 7.59 1dkqA1 TRP 46 HA -0.02 -0.02 0.69 -0.75 4.62 4.52 1dkqA1 TRP 46 HB2 -0.01 0.17 -0.06 -0.04 3.23 3.29 1dkqA1 TRP 46 HB3 0.00 0.08 -0.05 -0.04 3.23 3.22 1dkqA1 TRP 46 HD1 -0.03 0.07 -0.38 -0.04 7.22 6.84 1dkqA1 TRP 46 HE1 -0.01 0.00 -0.02 -0.04 10.20 10.13 1dkqA1 TRP 46 HE3 0.01 0.06 0.01 -0.04 7.59 7.63 1dkqA1 TRP 46 HZ2 0.00 0.01 0.01 -0.04 7.44 7.42 1dkqA1 TRP 46 HZ3 0.01 0.03 0.02 -0.04 7.13 7.15 1dkqA1 TRP 46 HH2 0.01 0.02 0.01 -0.04 7.19 7.19 1dkqA1 LEU 47 H 0.04 0.04 0.05 -0.55 8.37 7.95 1dkqA1 LEU 47 HA 0.06 0.20 0.50 -0.75 4.35 4.36 1dkqA1 LEU 47 HB2 -0.01 -0.07 0.08 -0.04 1.64 1.60 1dkqA1 LEU 47 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.58 1dkqA1 LEU 47 HG 0.05 0.17 -0.15 -0.04 1.64 1.66 1dkqA1 LEU 47 HD13 0.03 0.05 -0.25 -0.04 0.93 0.72 1dkqA1 LEU 47 HD23 0.00 -0.01 -0.26 -0.04 0.89 0.58 1dkqA1 THR 48 H 0.12 0.50 0.28 -0.55 8.28 8.64 1dkqA1 THR 48 HA 0.17 0.19 0.59 -0.75 4.39 4.59 1dkqA1 THR 48 HB 0.19 0.04 0.10 -0.04 4.32 4.61 1dkqA1 THR 48 HG23 0.41 0.02 -0.10 -0.04 1.22 1.51 1dkqA1 PRO 49 HA 0.03 0.08 0.43 -0.51 4.44 4.47 1dkqA1 PRO 49 HB2 0.02 0.08 -0.00 -0.04 2.28 2.34 1dkqA1 PRO 49 HB3 0.04 0.06 0.11 -0.04 2.02 2.18 1dkqA1 PRO 49 HG2 0.05 0.01 0.11 -0.04 2.03 2.17 1dkqA1 PRO 49 HG3 0.06 0.10 0.08 -0.04 2.03 2.22 1dkqA1 PRO 49 HD2 0.12 0.08 0.21 -0.04 3.68 4.05 1dkqA1 PRO 49 HD3 0.10 0.19 0.14 -0.04 3.65 4.04 1dkqA1 ARG 50 H 0.06 0.14 -0.20 -0.55 8.46 7.91 1dkqA1 ARG 50 HA -0.01 0.11 0.44 -0.75 4.34 4.13 1dkqA1 ARG 50 HB2 0.03 0.06 0.10 -0.04 1.90 2.05 1dkqA1 ARG 50 HB3 0.07 -0.08 0.08 -0.04 1.80 1.83 1dkqA1 ARG 50 HG2 0.05 -0.08 -0.29 -0.04 1.67 1.31 1dkqA1 ARG 50 HG3 0.03 0.03 0.04 -0.04 1.67 1.72 1dkqA1 ARG 50 HD2 0.05 -0.10 0.11 -0.04 3.22 3.24 1dkqA1 ARG 50 HD3 0.05 0.39 0.14 -0.04 3.22 3.75 1dkqA1 GLY 51 H 0.08 0.06 -0.31 -0.55 8.43 7.71 1dkqA1 GLY 51 HA2 0.05 0.01 0.42 -0.51 4.01 3.99 1dkqA1 GLY 51 HA3 0.06 0.17 0.34 -0.51 4.01 4.07 1dkqA1 GLY 52 H 0.01 0.43 -0.29 -0.55 8.43 8.04 1dkqA1 GLY 52 HA2 -0.01 -0.00 0.42 -0.51 4.01 3.91 1dkqA1 GLY 52 HA3 -0.02 0.06 0.26 -0.51 4.01 3.80 1dkqA1 GLU 53 H -0.08 0.44 -0.16 -0.55 8.60 8.26 1dkqA1 GLU 53 HA -0.27 0.02 0.48 -0.75 4.29 3.76 1dkqA1 GLU 53 HB2 -0.16 0.14 0.22 -0.04 2.09 2.26 1dkqA1 GLU 53 HB3 -0.45 0.03 -0.00 -0.04 1.99 1.53 1dkqA1 GLU 53 HG2 -0.15 -0.03 0.03 -0.04 2.34 2.15 1dkqA1 GLU 53 HG3 -0.09 0.08 0.06 -0.04 2.34 2.35 1dkqA1 LEU 54 H -0.11 0.56 -0.11 -0.55 8.37 8.16 1dkqA1 LEU 54 HA -0.02 0.08 0.37 -0.75 4.35 4.03 1dkqA1 LEU 54 HB2 0.03 0.03 0.14 -0.04 1.64 1.79 1dkqA1 LEU 54 HB3 0.07 -0.05 -0.01 -0.04 1.64 1.62 1dkqA1 LEU 54 HG 0.02 0.09 0.07 -0.04 1.64 1.78 1dkqA1 LEU 54 HD13 0.06 0.00 -0.00 -0.04 0.93 0.95 1dkqA1 LEU 54 HD23 0.18 0.01 0.02 -0.04 0.89 1.06 1dkqA1 ILE 55 H -0.02 0.38 -0.29 -0.55 8.25 7.77 1dkqA1 ILE 55 HA 0.11 0.06 0.43 -0.75 4.18 4.03 1dkqA1 ILE 55 HB 0.03 0.09 0.09 -0.04 1.89 2.05 1dkqA1 ILE 55 HG12 0.05 0.28 0.10 -0.04 1.49 1.87 1dkqA1 ILE 55 HG13 0.07 -0.13 0.03 -0.04 1.21 1.15 1dkqA1 ILE 55 HG23 0.16 0.03 -0.18 -0.04 0.93 0.90 1dkqA1 ILE 55 HD13 0.12 -0.01 -0.06 -0.04 0.88 0.89 1dkqA1 ALA 56 H -0.09 0.59 -0.13 -0.55 8.40 8.22 1dkqA1 ALA 56 HA -0.09 0.11 0.49 -0.75 4.34 4.09 1dkqA1 ALA 56 HB3 -0.14 0.02 0.14 -0.04 1.41 1.38 1dkqA1 TYR 57 H -0.09 0.49 -0.33 -0.55 8.29 7.81 1dkqA1 TYR 57 HA 0.05 0.04 0.46 -0.75 4.56 4.36 1dkqA1 TYR 57 HB2 0.03 0.21 0.12 -0.04 3.06 3.38 1dkqA1 TYR 57 HB3 0.04 -0.12 0.05 -0.04 2.98 2.90 1dkqA1 TYR 57 HD2 -0.01 -0.02 -0.07 -0.04 7.15 7.01 1dkqA1 TYR 57 HE2 -0.02 0.00 -0.17 -0.04 6.85 6.61 1dkqA1 LEU 58 H 0.17 0.41 -0.22 -0.55 8.37 8.18 1dkqA1 LEU 58 HA 0.20 -0.01 0.42 -0.75 4.35 4.21 1dkqA1 LEU 58 HB2 0.22 0.18 0.16 -0.04 1.64 2.16 1dkqA1 LEU 58 HB3 0.28 -0.05 -0.06 -0.04 1.64 1.78 1dkqA1 LEU 58 HG 0.12 0.08 0.00 -0.04 1.64 1.81 1dkqA1 LEU 58 HD13 0.14 -0.03 -0.07 -0.04 0.93 0.92 1dkqA1 LEU 58 HD23 0.04 -0.03 -0.13 -0.04 0.89 0.73 1dkqA1 GLY 59 H 0.01 0.53 -0.18 -0.55 8.43 8.25 1dkqA1 GLY 59 HA2 -0.75 -0.03 0.36 -0.51 4.01 3.08 1dkqA1 GLY 59 HA3 -0.66 0.10 0.28 -0.51 4.01 3.21 1dkqA1 HIS 60 H 0.09 0.55 -0.26 -0.55 8.41 8.24 1dkqA1 HIS 60 HA -0.09 0.29 0.41 -0.75 4.63 4.49 1dkqA1 HIS 60 HB2 0.02 0.02 0.17 -0.04 3.26 3.43 1dkqA1 HIS 60 HB3 0.08 0.07 0.21 -0.04 3.20 3.52 1dkqA1 HIS 60 HD2 0.02 0.30 0.06 -0.04 6.97 7.31 1dkqA1 HIS 60 HE1 -0.02 -0.04 0.03 -0.04 7.75 7.68 1dkqA1 TYR 61 H 0.19 0.62 -0.16 -0.55 8.29 8.39 1dkqA1 TYR 61 HA -0.14 -0.05 0.31 -0.75 4.56 3.93 1dkqA1 TYR 61 HB2 -0.00 -0.03 -0.09 -0.04 3.06 2.90 1dkqA1 TYR 61 HB3 0.02 0.11 0.14 -0.04 2.98 3.21 1dkqA1 TYR 61 HD2 -0.01 -0.04 -0.27 -0.04 7.15 6.79 1dkqA1 TYR 61 HE2 -0.01 0.00 -0.16 -0.04 6.85 6.64 1dkqA1 GLN 62 H 0.07 0.78 -0.13 -0.55 8.47 8.65 1dkqA1 GLN 62 HA -0.24 -0.06 0.35 -0.75 4.36 3.65 1dkqA1 GLN 62 HB2 0.04 0.15 0.06 -0.04 2.15 2.36 1dkqA1 GLN 62 HB3 0.12 -0.07 -0.07 -0.04 2.02 1.96 1dkqA1 GLN 62 HG2 0.34 0.18 -0.00 -0.04 2.40 2.87 1dkqA1 GLN 62 HG3 0.46 -0.05 -0.11 -0.04 2.39 2.66 1dkqA1 GLN 62 HE21 0.20 -0.04 -0.11 -0.04 6.97 6.98 1dkqA1 GLN 62 HE22 0.26 0.02 -0.11 -0.04 7.69 7.82 1dkqA1 ARG 63 H -0.18 0.52 -0.39 -0.55 8.46 7.86 1dkqA1 ARG 63 HA -0.12 -0.02 0.41 -0.75 4.34 3.86 1dkqA1 ARG 63 HB2 -0.15 0.07 0.23 -0.04 1.90 2.01 1dkqA1 ARG 63 HB3 -0.19 0.12 0.21 -0.04 1.80 1.90 1dkqA1 ARG 63 HG2 -0.08 0.23 0.12 -0.04 1.67 1.91 1dkqA1 ARG 63 HG3 -0.11 -0.12 -0.15 -0.04 1.67 1.25 1dkqA1 ARG 63 HD2 -0.09 -0.19 0.07 -0.04 3.22 2.97 1dkqA1 ARG 63 HD3 -0.08 -0.01 0.01 -0.04 3.22 3.10 1dkqA1 GLN 64 H -0.30 0.46 -0.17 -0.55 8.47 7.92 1dkqA1 GLN 64 HA -0.17 0.04 0.43 -0.75 4.36 3.91 1dkqA1 GLN 64 HB2 -0.31 0.12 0.18 -0.04 2.15 2.11 1dkqA1 GLN 64 HB3 -0.17 -0.13 0.06 -0.04 2.02 1.74 1dkqA1 GLN 64 HG2 -0.24 -0.00 0.07 -0.04 2.40 2.19 1dkqA1 GLN 64 HG3 -0.51 0.36 0.14 -0.04 2.39 2.35 1dkqA1 GLN 64 HE21 -0.01 -0.08 0.04 -0.04 6.97 6.89 1dkqA1 GLN 64 HE22 -0.09 0.06 0.04 -0.04 7.69 7.66 1dkqA1 ARG 65 H -0.42 0.58 -0.12 -0.55 8.46 7.94 1dkqA1 ARG 65 HA -0.19 -0.01 0.38 -0.75 4.34 3.77 1dkqA1 ARG 65 HB2 -0.79 0.08 0.03 -0.04 1.90 1.17 1dkqA1 ARG 65 HB3 -0.26 0.06 0.08 -0.04 1.80 1.64 1dkqA1 ARG 65 HG2 -0.06 -0.04 -0.05 -0.04 1.67 1.48 1dkqA1 ARG 65 HG3 -0.09 -0.01 -0.06 -0.04 1.67 1.47 1dkqA1 ARG 65 HD2 -0.03 0.04 -0.18 -0.04 3.22 3.01 1dkqA1 ARG 65 HD3 0.07 -0.04 -0.13 -0.04 3.22 3.08 1dkqA1 LEU 66 H -0.14 0.75 -0.07 -0.55 8.37 8.36 1dkqA1 LEU 66 HA -0.08 -0.00 0.35 -0.75 4.35 3.86 1dkqA1 LEU 66 HB2 -0.07 0.24 0.08 -0.04 1.64 1.85 1dkqA1 LEU 66 HB3 -0.07 -0.10 -0.11 -0.04 1.64 1.31 1dkqA1 LEU 66 HG -0.06 -0.02 -0.09 -0.04 1.64 1.43 1dkqA1 LEU 66 HD13 -0.05 0.00 -0.09 -0.04 0.93 0.76 1dkqA1 LEU 66 HD23 0.01 0.02 -0.13 -0.04 0.89 0.75 1dkqA1 VAL 67 H -0.10 0.52 -0.36 -0.55 8.24 7.75 1dkqA1 VAL 67 HA -0.06 0.23 0.45 -0.75 4.13 4.00 1dkqA1 VAL 67 HB -0.09 0.11 0.18 -0.04 2.12 2.28 1dkqA1 VAL 67 HG13 -0.04 -0.04 -0.13 -0.04 0.97 0.71 1dkqA1 VAL 67 HG23 -0.07 0.06 -0.22 -0.04 0.95 0.68 1dkqA1 ALA 68 H -0.07 0.60 -0.08 -0.55 8.40 8.30 1dkqA1 ALA 68 HA -0.02 -0.02 0.41 -0.75 4.34 3.95 1dkqA1 ALA 68 HB3 -0.03 0.03 0.14 -0.04 1.41 1.50 1dkqA1 ASP 69 H -0.04 0.29 -0.45 -0.55 8.40 7.66 1dkqA1 ASP 69 HA 0.04 0.08 0.70 -0.75 4.63 4.70 1dkqA1 ASP 69 HB2 -0.10 0.02 0.06 -0.04 2.71 2.66 1dkqA1 ASP 69 HB3 -0.12 -0.11 0.16 -0.04 2.70 2.58 1dkqA1 GLY 70 H -0.04 0.51 -0.51 -0.55 8.43 7.84 1dkqA1 GLY 70 HA2 -0.03 0.09 0.36 -0.51 4.01 3.92 1dkqA1 GLY 70 HA3 -0.03 -0.05 0.36 -0.51 4.01 3.79 1dkqA1 LEU 71 H -0.08 0.52 -0.08 -0.55 8.37 8.19 1dkqA1 LEU 71 HA -0.07 0.16 0.65 -0.75 4.35 4.33 1dkqA1 LEU 71 HB2 -0.15 0.00 -0.10 -0.04 1.64 1.35 1dkqA1 LEU 71 HB3 -0.09 -0.07 -0.05 -0.04 1.64 1.39 1dkqA1 LEU 71 HG -0.06 -0.06 -0.18 -0.04 1.64 1.30 1dkqA1 LEU 71 HD13 -0.10 0.04 -0.08 -0.04 0.93 0.76 1dkqA1 LEU 71 HD23 -0.11 0.01 -0.20 -0.04 0.89 0.55 1dkqA1 LEU 72 H -0.06 0.21 -0.17 -0.55 8.37 7.80 1dkqA1 LEU 72 HA -0.03 0.14 0.80 -0.75 4.35 4.50 1dkqA1 LEU 72 HB2 -0.05 -0.07 -0.17 -0.04 1.64 1.30 1dkqA1 LEU 72 HB3 -0.04 0.17 -0.09 -0.04 1.64 1.64 1dkqA1 LEU 72 HG -0.02 -0.02 -0.06 -0.04 1.64 1.49 1dkqA1 LEU 72 HD13 -0.03 0.06 -0.45 -0.04 0.93 0.46 1dkqA1 LEU 72 HD23 -0.03 0.01 -0.11 -0.04 0.89 0.71 1dkqA1 ALA 73 H -0.03 0.11 0.07 -0.55 8.40 8.00 1dkqA1 ALA 73 HA -0.03 0.07 0.58 -0.75 4.34 4.22 1dkqA1 ALA 73 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 1dkqA1 LYS 74 H -0.03 0.08 0.16 -0.55 8.42 8.08 1dkqA1 LYS 74 HA -0.04 0.14 0.38 -0.75 4.32 4.05 1dkqA1 LYS 74 HB2 -0.03 0.03 0.11 -0.04 1.87 1.94 1dkqA1 LYS 74 HB3 -0.02 -0.07 0.08 -0.04 1.79 1.74 1dkqA1 LYS 74 HG2 -0.02 -0.01 -0.10 -0.04 1.46 1.28 1dkqA1 LYS 74 HG3 -0.03 0.04 0.08 -0.04 1.46 1.51 1dkqA1 LYS 74 HD2 -0.02 0.02 0.01 -0.04 1.69 1.65 1dkqA1 LYS 74 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.57 1dkqA1 LYS 74 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1dkqA1 LYS 74 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 1dkqA1 LYS 75 H -0.02 0.00 -0.19 -0.55 8.42 7.66 1dkqA1 LYS 75 HA -0.02 0.27 1.02 -0.75 4.32 4.84 1dkqA1 LYS 75 HB2 -0.01 -0.07 0.01 -0.04 1.87 1.75 1dkqA1 LYS 75 HB3 -0.01 -0.01 -0.07 -0.04 1.79 1.66 1dkqA1 LYS 75 HG2 -0.01 -0.05 -0.03 -0.04 1.46 1.34 1dkqA1 LYS 75 HG3 -0.01 0.04 0.03 -0.04 1.46 1.48 1dkqA1 LYS 75 HD2 -0.01 0.22 -0.45 -0.04 1.69 1.40 1dkqA1 LYS 75 HD3 -0.01 -0.08 -0.17 -0.04 1.68 1.37 1dkqA1 LYS 75 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 1dkqA1 LYS 75 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.87 1dkqA1 GLY 76 H -0.01 0.06 0.08 -0.55 8.43 8.01 1dkqA1 GLY 76 HA2 -0.01 -0.04 0.33 -0.51 4.01 3.78 1dkqA1 GLY 76 HA3 -0.01 0.06 0.38 -0.51 4.01 3.93 1dkqA1 CYS 77 H -0.01 0.02 0.12 -0.55 8.50 8.08 1dkqA1 CYS 77 HA -0.02 0.16 0.54 -0.75 4.58 4.51 1dkqA1 CYS 77 HB2 -0.01 -0.09 0.10 -0.04 2.97 2.93 1dkqA1 CYS 77 HB3 -0.01 0.14 0.07 -0.04 2.97 3.13 1dkqA1 PRO 78 HA -0.01 0.01 0.44 -0.51 4.44 4.37 1dkqA1 PRO 78 HB2 -0.00 -0.01 0.02 -0.04 2.28 2.24 1dkqA1 PRO 78 HB3 -0.01 0.05 0.07 -0.04 2.02 2.09 1dkqA1 PRO 78 HG2 -0.00 0.01 0.01 -0.04 2.03 2.01 1dkqA1 PRO 78 HG3 -0.01 0.02 0.00 -0.04 2.03 2.01 1dkqA1 PRO 78 HD2 -0.02 0.06 0.17 -0.04 3.68 3.85 1dkqA1 PRO 78 HD3 -0.02 0.22 0.14 -0.04 3.65 3.94 1dkqA1 GLN 79 H -0.01 0.07 0.17 -0.55 8.47 8.16 1dkqA1 GLN 79 HA -0.00 0.05 0.42 -0.75 4.36 4.08 1dkqA1 GLN 79 HB2 -0.01 -0.01 0.07 -0.04 2.15 2.16 1dkqA1 GLN 79 HB3 -0.01 0.01 0.12 -0.04 2.02 2.09 1dkqA1 GLN 79 HG2 -0.01 0.00 0.09 -0.04 2.40 2.44 1dkqA1 GLN 79 HG3 -0.01 -0.00 0.14 -0.04 2.39 2.47 1dkqA1 GLN 79 HE21 -0.01 0.01 0.02 -0.04 6.97 6.95 1dkqA1 GLN 79 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.66 1dkqA1 SER 80 H 0.00 0.07 0.18 -0.55 8.46 8.17 1dkqA1 SER 80 HA 0.01 0.09 0.46 -0.75 4.49 4.30 1dkqA1 SER 80 HB2 0.01 0.01 0.18 -0.04 3.95 4.11 1dkqA1 SER 80 HB3 0.00 -0.02 0.16 -0.04 3.93 4.04 1dkqA1 GLY 81 H 0.03 0.17 0.22 -0.55 8.43 8.30 1dkqA1 GLY 81 HA2 0.03 0.02 0.34 -0.51 4.01 3.89 1dkqA1 GLY 81 HA3 0.01 0.10 0.48 -0.51 4.01 4.09 1dkqA1 GLN 82 H 0.01 0.48 -0.65 -0.55 8.47 7.76 1dkqA1 GLN 82 HA -0.00 -0.03 0.40 -0.75 4.36 3.97 1dkqA1 GLN 82 HB2 -0.00 -0.06 0.04 -0.04 2.15 2.08 1dkqA1 GLN 82 HB3 0.00 0.06 0.04 -0.04 2.02 2.08 1dkqA1 GLN 82 HG2 -0.01 0.01 -0.11 -0.04 2.40 2.25 1dkqA1 GLN 82 HG3 -0.01 -0.01 0.12 -0.04 2.39 2.45 1dkqA1 GLN 82 HE21 -0.02 -0.04 0.08 -0.04 6.97 6.95 1dkqA1 GLN 82 HE22 -0.02 0.06 0.09 -0.04 7.69 7.78 1dkqA1 VAL 83 H 0.03 0.12 -0.22 -0.55 8.24 7.62 1dkqA1 VAL 83 HA 0.05 0.24 1.01 -0.75 4.13 4.68 1dkqA1 VAL 83 HB 0.04 -0.04 0.06 -0.04 2.12 2.14 1dkqA1 VAL 83 HG13 0.10 -0.01 -0.25 -0.04 0.97 0.77 1dkqA1 VAL 83 HG23 0.02 -0.01 -0.15 -0.04 0.95 0.78 1dkqA1 ALA 84 H 0.07 0.81 0.33 -0.55 8.40 9.06 1dkqA1 ALA 84 HA 0.14 0.11 0.94 -0.75 4.34 4.77 1dkqA1 ALA 84 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 1dkqA1 ILE 85 H 0.26 0.26 0.19 -0.55 8.25 8.41 1dkqA1 ILE 85 HA 0.17 0.25 1.12 -0.75 4.18 4.96 1dkqA1 ILE 85 HB 0.08 0.19 0.21 -0.04 1.89 2.32 1dkqA1 ILE 85 HG12 0.19 0.03 -0.19 -0.04 1.49 1.48 1dkqA1 ILE 85 HG13 0.12 -0.04 -0.46 -0.04 1.21 0.80 1dkqA1 ILE 85 HG23 0.18 -0.01 -0.11 -0.04 0.93 0.95 1dkqA1 ILE 85 HD13 0.08 0.02 -0.12 -0.04 0.88 0.81 1dkqA1 ILE 86 H 0.06 0.75 0.41 -0.55 8.25 8.91 1dkqA1 ILE 86 HA 0.01 0.35 1.02 -0.75 4.18 4.81 1dkqA1 ILE 86 HB -0.17 -0.03 0.04 -0.04 1.89 1.70 1dkqA1 ILE 86 HG12 -0.29 0.03 -0.12 -0.04 1.49 1.06 1dkqA1 ILE 86 HG13 -0.06 -0.05 -0.43 -0.04 1.21 0.62 1dkqA1 ILE 86 HG23 -0.63 -0.03 -0.21 -0.04 0.93 0.02 1dkqA1 ILE 86 HD13 -0.29 -0.00 -0.18 -0.04 0.88 0.36 1dkqA1 ALA 87 H 0.01 0.70 0.34 -0.55 8.40 8.91 1dkqA1 ALA 87 HA -0.02 0.11 0.98 -0.75 4.34 4.66 1dkqA1 ALA 87 HB3 -0.03 -0.02 -0.17 -0.04 1.41 1.15 1dkqA1 ASP 88 H -0.52 0.42 0.27 -0.55 8.40 8.02 1dkqA1 ASP 88 HA -0.43 0.02 0.56 -0.75 4.63 4.02 1dkqA1 ASP 88 HB2 -1.79 0.12 0.23 -0.04 2.71 1.22 1dkqA1 ASP 88 HB3 -0.51 -0.08 0.12 -0.04 2.70 2.19 1dkqA1 VAL 89 H -0.05 0.06 0.22 -0.55 8.24 7.92 1dkqA1 VAL 89 HA -0.02 0.18 0.41 -0.75 4.13 3.94 1dkqA1 VAL 89 HB -0.00 0.11 0.19 -0.04 2.12 2.37 1dkqA1 VAL 89 HG13 0.06 0.05 0.09 -0.04 0.97 1.13 1dkqA1 VAL 89 HG23 0.01 0.01 0.01 -0.04 0.95 0.94 1dkqA1 ASP 90 H -0.09 -0.07 -0.36 -0.55 8.40 7.34 1dkqA1 ASP 90 HA -0.06 0.14 0.35 -0.75 4.63 4.31 1dkqA1 ASP 90 HB2 -0.03 -0.09 0.02 -0.04 2.71 2.57 1dkqA1 ASP 90 HB3 -0.03 -0.03 0.09 -0.04 2.70 2.69 1dkqA1 GLU 91 H -0.20 0.18 0.19 -0.55 8.60 8.22 1dkqA1 GLU 91 HA -0.33 0.17 0.47 -0.75 4.29 3.85 1dkqA1 GLU 91 HB2 -0.74 0.07 0.16 -0.04 2.09 1.55 1dkqA1 GLU 91 HB3 -0.88 -0.02 0.15 -0.04 1.99 1.20 1dkqA1 GLU 91 HG2 -0.80 0.04 0.07 -0.04 2.34 1.61 1dkqA1 GLU 91 HG3 -2.57 0.04 0.03 -0.04 2.34 -0.20 1dkqA1 ARG 92 H -0.17 0.17 -0.03 -0.55 8.46 7.88 1dkqA1 ARG 92 HA -0.11 0.04 0.41 -0.75 4.34 3.93 1dkqA1 ARG 92 HB2 -0.02 0.03 -0.04 -0.04 1.90 1.84 1dkqA1 ARG 92 HB3 -0.02 0.14 0.11 -0.04 1.80 1.99 1dkqA1 ARG 92 HG2 -0.00 -0.05 0.07 -0.04 1.67 1.65 1dkqA1 ARG 92 HG3 -0.02 -0.03 -0.12 -0.04 1.67 1.46 1dkqA1 ARG 92 HD2 0.03 0.01 -0.11 -0.04 3.22 3.11 1dkqA1 ARG 92 HD3 0.03 0.22 -0.04 -0.04 3.22 3.38 1dkqA1 THR 93 H -0.12 0.07 -0.37 -0.55 8.28 7.31 1dkqA1 THR 93 HA -0.11 0.09 0.56 -0.75 4.39 4.18 1dkqA1 THR 93 HB -0.25 0.07 0.08 -0.04 4.32 4.18 1dkqA1 THR 93 HG23 -0.48 -0.01 -0.07 -0.04 1.22 0.62 1dkqA1 ARG 94 H -0.12 0.54 -0.13 -0.55 8.46 8.19 1dkqA1 ARG 94 HA -0.05 0.07 0.39 -0.75 4.34 3.99 1dkqA1 ARG 94 HB2 -0.09 0.12 0.04 -0.04 1.90 1.94 1dkqA1 ARG 94 HB3 -0.13 0.05 0.18 -0.04 1.80 1.85 1dkqA1 ARG 94 HG2 -0.09 -0.05 -0.22 -0.04 1.67 1.27 1dkqA1 ARG 94 HG3 -0.06 -0.00 -0.02 -0.04 1.67 1.55 1dkqA1 ARG 94 HD2 -0.11 -0.02 -0.01 -0.04 3.22 3.04 1dkqA1 ARG 94 HD3 -0.07 -0.04 -0.03 -0.04 3.22 3.05 1dkqA1 LYS 95 H -0.11 0.57 -0.13 -0.55 8.42 8.19 1dkqA1 LYS 95 HA -0.06 0.04 0.40 -0.75 4.32 3.95 1dkqA1 LYS 95 HB2 -0.09 0.03 0.08 -0.04 1.87 1.85 1dkqA1 LYS 95 HB3 -0.05 -0.03 -0.01 -0.04 1.79 1.66 1dkqA1 LYS 95 HG2 -0.18 0.10 0.08 -0.04 1.46 1.41 1dkqA1 LYS 95 HG3 -0.14 -0.04 -0.01 -0.04 1.46 1.23 1dkqA1 LYS 95 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.60 1dkqA1 LYS 95 HD3 -0.07 -0.01 -0.02 -0.04 1.68 1.54 1dkqA1 LYS 95 HE2 -0.13 0.01 -0.01 -0.04 2.99 2.81 1dkqA1 LYS 95 HE3 -0.10 -0.01 -0.01 -0.04 2.99 2.83 1dkqA1 THR 96 H -0.02 0.27 -0.51 -0.55 8.28 7.47 1dkqA1 THR 96 HA 0.04 0.02 0.51 -0.75 4.39 4.20 1dkqA1 THR 96 HB 0.04 0.12 0.17 -0.04 4.32 4.61 1dkqA1 THR 96 HG23 0.18 0.03 -0.14 -0.04 1.22 1.25 1dkqA1 GLY 97 H 0.05 0.53 -0.16 -0.55 8.43 8.30 1dkqA1 GLY 97 HA2 0.13 0.04 0.34 -0.51 4.01 4.01 1dkqA1 GLY 97 HA3 0.09 0.09 0.24 -0.51 4.01 3.92 1dkqA1 GLU 98 H -0.01 0.36 -0.27 -0.55 8.60 8.14 1dkqA1 GLU 98 HA -0.02 0.09 0.44 -0.75 4.29 4.04 1dkqA1 GLU 98 HB2 -0.03 0.06 0.12 -0.04 2.09 2.20 1dkqA1 GLU 98 HB3 -0.03 -0.04 -0.00 -0.04 1.99 1.87 1dkqA1 GLU 98 HG2 -0.04 -0.01 0.00 -0.04 2.34 2.25 1dkqA1 GLU 98 HG3 -0.03 0.27 0.05 -0.04 2.34 2.58 1dkqA1 ALA 99 H -0.01 0.56 -0.12 -0.55 8.40 8.28 1dkqA1 ALA 99 HA -0.05 -0.00 0.39 -0.75 4.34 3.93 1dkqA1 ALA 99 HB3 -0.02 0.07 0.17 -0.04 1.41 1.59 1dkqA1 PHE 100 H 0.02 0.44 -0.48 -0.55 8.34 7.76 1dkqA1 PHE 100 HA -0.19 0.07 0.38 -0.75 4.62 4.13 1dkqA1 PHE 100 HB2 -0.56 0.03 -0.01 -0.04 3.15 2.57 1dkqA1 PHE 100 HB3 -0.70 0.10 0.03 -0.04 3.06 2.45 1dkqA1 PHE 100 HD2 -0.41 0.04 -0.20 -0.04 7.28 6.67 1dkqA1 PHE 100 HE2 -0.04 0.02 -0.21 -0.04 7.38 7.11 1dkqA1 PHE 100 HZ 0.02 0.01 -0.13 -0.04 7.32 7.18 1dkqA1 ALA 101 H -0.04 0.47 -0.16 -0.55 8.40 8.13 1dkqA1 ALA 101 HA -0.14 0.06 0.38 -0.75 4.34 3.88 1dkqA1 ALA 101 HB3 -0.03 0.02 0.06 -0.04 1.41 1.41 1dkqA1 ALA 102 H -0.09 0.54 -0.25 -0.55 8.40 8.05 1dkqA1 ALA 102 HA -0.07 -0.07 0.24 -0.75 4.34 3.69 1dkqA1 ALA 102 HB3 -0.07 0.02 0.05 -0.04 1.41 1.37 1dkqA1 GLY 103 H -0.17 0.39 -0.26 -0.55 8.43 7.85 1dkqA1 GLY 103 HA2 -0.06 -0.00 0.42 -0.51 4.01 3.85 1dkqA1 GLY 103 HA3 -0.12 0.14 0.39 -0.51 4.01 3.91 1dkqA1 LEU 104 H -0.37 0.40 -0.35 -0.55 8.37 7.50 1dkqA1 LEU 104 HA -0.24 0.19 0.30 -0.75 4.35 3.85 1dkqA1 LEU 104 HB2 -0.83 -0.03 0.05 -0.04 1.64 0.79 1dkqA1 LEU 104 HB3 -0.32 -0.03 0.09 -0.04 1.64 1.33 1dkqA1 LEU 104 HG -0.13 0.04 -0.23 -0.04 1.64 1.27 1dkqA1 LEU 104 HD13 -0.16 -0.01 -0.09 -0.04 0.93 0.63 1dkqA1 LEU 104 HD23 -0.02 -0.03 -0.13 -0.04 0.89 0.67 1dkqA1 ALA 105 H -0.13 0.71 -0.19 -0.55 8.40 8.25 1dkqA1 ALA 105 HA -0.05 0.19 0.64 -0.75 4.34 4.36 1dkqA1 ALA 105 HB3 -0.05 -0.03 -0.02 -0.04 1.41 1.27 1dkqA1 PRO 106 HA -0.04 -0.03 0.46 -0.51 4.44 4.32 1dkqA1 PRO 106 HB2 -0.02 -0.04 -0.00 -0.04 2.28 2.18 1dkqA1 PRO 106 HB3 -0.03 -0.07 0.06 -0.04 2.02 1.94 1dkqA1 PRO 106 HG2 -0.01 -0.03 0.02 -0.04 2.03 1.97 1dkqA1 PRO 106 HG3 -0.03 0.20 0.07 -0.04 2.03 2.22 1dkqA1 PRO 106 HD2 -0.02 0.05 0.03 -0.04 3.68 3.70 1dkqA1 PRO 106 HD3 -0.02 0.30 -0.38 -0.04 3.65 3.50 1dkqA1 ASP 107 H -0.03 0.08 0.17 -0.55 8.40 8.07 1dkqA1 ASP 107 HA -0.02 -0.07 0.34 -0.75 4.63 4.12 1dkqA1 ASP 107 HB2 -0.02 0.13 -0.04 -0.04 2.71 2.74 1dkqA1 ASP 107 HB3 -0.02 -0.04 0.17 -0.04 2.70 2.77 1dkqA1 CYS 108 H -0.03 0.23 -0.27 -0.55 8.50 7.88 1dkqA1 CYS 108 HA -0.02 0.19 0.98 -0.75 4.58 4.98 1dkqA1 CYS 108 HB2 -0.03 0.32 -0.03 -0.04 2.97 3.19 1dkqA1 CYS 108 HB3 -0.02 -0.05 -0.02 -0.04 2.97 2.84 1dkqA1 ALA 109 H -0.03 -0.04 -0.09 -0.55 8.40 7.70 1dkqA1 ALA 109 HA -0.02 -0.06 0.30 -0.75 4.34 3.79 1dkqA1 ALA 109 HB3 -0.01 0.05 -0.07 -0.04 1.41 1.33 1dkqA1 ILE 110 H -0.03 0.15 0.01 -0.55 8.25 7.83 1dkqA1 ILE 110 HA -0.00 0.19 0.82 -0.75 4.18 4.43 1dkqA1 ILE 110 HB -0.01 -0.09 0.05 -0.04 1.89 1.79 1dkqA1 ILE 110 HG12 -0.00 0.11 -0.15 -0.04 1.49 1.41 1dkqA1 ILE 110 HG13 -0.02 -0.11 -0.39 -0.04 1.21 0.65 1dkqA1 ILE 110 HG23 0.03 0.06 -0.12 -0.04 0.93 0.86 1dkqA1 ILE 110 HD13 -0.01 0.00 -0.07 -0.04 0.88 0.75 1dkqA1 THR 111 H -0.04 0.15 0.08 -0.55 8.28 7.92 1dkqA1 THR 111 HA -0.13 0.00 0.40 -0.75 4.39 3.90 1dkqA1 THR 111 HB -0.35 0.02 0.09 -0.04 4.32 4.04 1dkqA1 THR 111 HG23 -0.47 -0.01 -0.22 -0.04 1.22 0.48 1dkqA1 VAL 112 H -0.16 0.14 0.09 -0.55 8.24 7.77 1dkqA1 VAL 112 HA -0.05 0.20 0.77 -0.75 4.13 4.29 1dkqA1 VAL 112 HB -0.05 -0.07 0.15 -0.04 2.12 2.11 1dkqA1 VAL 112 HG13 0.01 0.02 -0.14 -0.04 0.97 0.81 1dkqA1 VAL 112 HG23 -0.02 0.03 -0.22 -0.04 0.95 0.69 1dkqA1 HIS 113 H -0.00 0.70 0.19 -0.55 8.41 8.76 1dkqA1 HIS 113 HA 0.08 0.04 0.66 -0.75 4.63 4.65 1dkqA1 HIS 113 HB2 0.07 -0.06 0.15 -0.04 3.26 3.38 1dkqA1 HIS 113 HB3 0.17 0.10 0.15 -0.04 3.20 3.57 1dkqA1 HIS 113 HD2 0.06 -0.01 0.01 -0.04 6.97 7.00 1dkqA1 HIS 113 HE1 0.03 -0.01 0.07 -0.04 7.75 7.80 1dkqA1 THR 114 H 0.20 0.24 0.22 -0.55 8.28 8.39 1dkqA1 THR 114 HA 0.26 0.22 0.84 -0.75 4.39 4.95 1dkqA1 THR 114 HB 0.10 -0.11 0.03 -0.04 4.32 4.29 1dkqA1 THR 114 HG23 0.03 0.03 -0.30 -0.04 1.22 0.94 1dkqA1 GLN 115 H 0.26 0.10 0.12 -0.55 8.47 8.40 1dkqA1 GLN 115 HA -0.02 -0.00 0.49 -0.75 4.36 4.07 1dkqA1 GLN 115 HB2 0.12 -0.06 0.13 -0.04 2.15 2.31 1dkqA1 GLN 115 HB3 0.11 0.04 0.09 -0.04 2.02 2.22 1dkqA1 GLN 115 HG2 0.03 -0.00 -0.21 -0.04 2.40 2.18 1dkqA1 GLN 115 HG3 -0.01 -0.08 0.09 -0.04 2.39 2.34 1dkqA1 GLN 115 HE21 0.04 0.25 -0.45 -0.04 6.97 6.77 1dkqA1 GLN 115 HE22 0.04 0.47 -0.02 -0.04 7.69 8.14 1dkqA1 THR 116 H -0.02 0.07 0.17 -0.55 8.28 7.95 1dkqA1 THR 116 HA 0.03 0.15 0.37 -0.75 4.39 4.19 1dkqA1 THR 116 HB -0.01 -0.06 0.12 -0.04 4.32 4.34 1dkqA1 THR 116 HG23 0.01 0.00 -0.02 -0.04 1.22 1.17 1dkqA1 ASP 117 H 0.01 0.06 -0.09 -0.55 8.40 7.83 1dkqA1 ASP 117 HA 0.01 0.08 0.64 -0.75 4.63 4.61 1dkqA1 ASP 117 HB2 0.01 0.03 0.08 -0.04 2.71 2.79 1dkqA1 ASP 117 HB3 0.01 0.03 0.15 -0.04 2.70 2.84 1dkqA1 THR 118 H 0.01 0.24 0.20 -0.55 8.28 8.19 1dkqA1 THR 118 HA 0.02 0.15 0.53 -0.75 4.39 4.33 1dkqA1 THR 118 HB 0.01 -0.03 0.13 -0.04 4.32 4.39 1dkqA1 THR 118 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.13 1dkqA1 SER 119 H 0.01 0.03 -0.15 -0.55 8.46 7.80 1dkqA1 SER 119 HA 0.02 0.15 0.56 -0.75 4.49 4.45 1dkqA1 SER 119 HB2 0.02 0.01 0.12 -0.04 3.95 4.06 1dkqA1 SER 119 HB3 0.01 -0.02 0.06 -0.04 3.93 3.94 1dkqA1 SER 120 H 0.02 0.22 -0.56 -0.55 8.46 7.59 1dkqA1 SER 120 HA 0.02 0.21 0.88 -0.75 4.49 4.85 1dkqA1 SER 120 HB2 0.01 -0.07 -0.12 -0.04 3.95 3.73 1dkqA1 SER 120 HB3 0.02 0.01 -0.02 -0.04 3.93 3.90 1dkqA1 PRO 121 HA 0.04 -0.01 0.52 -0.51 4.44 4.49 1dkqA1 PRO 121 HB2 0.04 0.02 -0.09 -0.04 2.28 2.21 1dkqA1 PRO 121 HB3 0.02 0.01 0.04 -0.04 2.02 2.05 1dkqA1 PRO 121 HG2 0.02 0.03 0.01 -0.04 2.03 2.06 1dkqA1 PRO 121 HG3 0.02 0.07 -0.01 -0.04 2.03 2.07 1dkqA1 PRO 121 HD2 0.02 0.10 0.21 -0.04 3.68 3.96 1dkqA1 PRO 121 HD3 0.02 0.15 0.11 -0.04 3.65 3.88 1dkqA1 ASP 122 H 0.11 0.05 0.19 -0.55 8.40 8.20 1dkqA1 ASP 122 HA 0.11 0.26 0.81 -0.75 4.63 5.06 1dkqA1 ASP 122 HB2 0.19 0.08 0.17 -0.04 2.71 3.11 1dkqA1 ASP 122 HB3 0.36 -0.10 0.26 -0.04 2.70 3.19 1dkqA1 PRO 123 HA 0.07 0.17 0.18 -0.51 4.44 4.34 1dkqA1 PRO 123 HB2 0.01 0.08 -0.05 -0.04 2.28 2.29 1dkqA1 PRO 123 HB3 0.02 0.05 0.06 -0.04 2.02 2.11 1dkqA1 PRO 123 HG2 0.02 -0.02 0.03 -0.04 2.03 2.02 1dkqA1 PRO 123 HG3 0.01 0.10 0.05 -0.04 2.03 2.16 1dkqA1 PRO 123 HD2 0.06 0.05 0.27 -0.04 3.68 4.02 1dkqA1 PRO 123 HD3 0.04 0.30 0.16 -0.04 3.65 4.12 1dkqA1 LEU 124 H 0.11 0.06 -0.42 -0.55 8.37 7.57 1dkqA1 LEU 124 HA -0.07 0.09 0.32 -0.75 4.35 3.94 1dkqA1 LEU 124 HB2 0.06 0.01 -0.00 -0.04 1.64 1.66 1dkqA1 LEU 124 HB3 -0.04 -0.07 -0.04 -0.04 1.64 1.45 1dkqA1 LEU 124 HG -0.82 0.02 -0.39 -0.04 1.64 0.40 1dkqA1 LEU 124 HD13 -0.14 -0.01 -0.18 -0.04 0.93 0.56 1dkqA1 LEU 124 HD23 -0.38 0.00 -0.17 -0.04 0.89 0.30 1dkqA1 PHE 125 H 0.27 0.28 -0.26 -0.55 8.34 8.07 1dkqA1 PHE 125 HA 0.06 0.18 0.65 -0.75 4.62 4.76 1dkqA1 PHE 125 HB2 0.10 0.05 0.10 -0.04 3.15 3.36 1dkqA1 PHE 125 HB3 0.18 -0.09 0.15 -0.04 3.06 3.26 1dkqA1 PHE 125 HD2 0.07 -0.05 0.04 -0.04 7.28 7.30 1dkqA1 PHE 125 HE2 -0.04 0.04 -0.29 -0.04 7.38 7.05 1dkqA1 PHE 125 HZ -0.12 0.07 -0.35 -0.04 7.32 6.88 1dkqA1 ASN 126 H 0.09 0.26 -0.49 -0.55 8.53 7.84 1dkqA1 ASN 126 HA 0.04 0.21 0.43 -0.75 4.76 4.68 1dkqA1 ASN 126 HB2 0.07 0.24 0.19 -0.04 2.88 3.33 1dkqA1 ASN 126 HB3 0.06 -0.08 0.03 -0.04 2.79 2.75 1dkqA1 ASN 126 HD21 -0.01 0.09 0.07 -0.04 7.03 7.13 1dkqA1 ASN 126 HD22 -0.01 0.01 0.05 -0.04 7.74 7.75 1dkqA1 PRO 127 HA 0.01 -0.01 0.58 -0.51 4.44 4.51 1dkqA1 PRO 127 HB2 -0.01 -0.01 0.07 -0.04 2.28 2.29 1dkqA1 PRO 127 HB3 -0.01 0.12 0.12 -0.04 2.02 2.21 1dkqA1 PRO 127 HG2 -0.01 -0.07 -0.06 -0.04 2.03 1.85 1dkqA1 PRO 127 HG3 -0.02 0.26 0.14 -0.04 2.03 2.37 1dkqA1 PRO 127 HD2 0.00 0.09 0.28 -0.04 3.68 4.01 1dkqA1 PRO 127 HD3 -0.00 0.28 0.16 -0.04 3.65 4.04 1dkqA1 LEU 128 H 0.00 0.09 -0.28 -0.55 8.37 7.63 1dkqA1 LEU 128 HA -0.01 0.31 0.60 -0.75 4.35 4.50 1dkqA1 LEU 128 HB2 -0.01 -0.07 0.09 -0.04 1.64 1.61 1dkqA1 LEU 128 HB3 -0.02 0.10 0.04 -0.04 1.64 1.71 1dkqA1 LEU 128 HG -0.01 -0.03 -0.13 -0.04 1.64 1.43 1dkqA1 LEU 128 HD13 -0.03 -0.00 -0.09 -0.04 0.93 0.76 1dkqA1 LEU 128 HD23 -0.02 0.05 -0.21 -0.04 0.89 0.67 1dkqA1 LYS 129 H 0.00 0.07 -0.10 -0.55 8.42 7.85 1dkqA1 LYS 129 HA -0.01 0.09 0.42 -0.75 4.32 4.07 1dkqA1 LYS 129 HB2 -0.00 -0.02 0.11 -0.04 1.87 1.92 1dkqA1 LYS 129 HB3 0.02 0.11 0.07 -0.04 1.79 1.94 1dkqA1 LYS 129 HG2 0.01 0.02 -0.16 -0.04 1.46 1.28 1dkqA1 LYS 129 HG3 -0.00 -0.01 0.05 -0.04 1.46 1.45 1dkqA1 LYS 129 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.61 1dkqA1 LYS 129 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 1dkqA1 LYS 129 HE2 0.02 0.06 -0.03 -0.04 2.99 2.99 1dkqA1 LYS 129 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.88 1dkqA1 THR 130 H 0.01 0.16 -0.29 -0.55 8.28 7.62 1dkqA1 THR 130 HA 0.01 0.17 0.69 -0.75 4.39 4.51 1dkqA1 THR 130 HB 0.01 0.02 0.10 -0.04 4.32 4.42 1dkqA1 THR 130 HG23 0.03 0.01 -0.16 -0.04 1.22 1.06 1dkqA1 GLY 131 H -0.00 0.25 -0.51 -0.55 8.43 7.62 1dkqA1 GLY 131 HA2 -0.01 0.09 0.27 -0.51 4.01 3.85 1dkqA1 GLY 131 HA3 -0.00 0.05 0.48 -0.51 4.01 4.02 1dkqA1 VAL 132 H -0.00 0.18 -0.04 -0.55 8.24 7.83 1dkqA1 VAL 132 HA -0.01 0.01 0.43 -0.75 4.13 3.80 1dkqA1 VAL 132 HB -0.01 -0.01 0.20 -0.04 2.12 2.26 1dkqA1 VAL 132 HG13 -0.01 0.03 -0.17 -0.04 0.97 0.78 1dkqA1 VAL 132 HG23 -0.00 -0.05 0.00 -0.04 0.95 0.86 1dkqA1 CYS 133 H -0.01 0.30 -0.04 -0.55 8.50 8.20 1dkqA1 CYS 133 HA -0.01 0.16 0.63 -0.75 4.58 4.60 1dkqA1 CYS 133 HB2 -0.02 -0.11 -0.04 -0.04 2.97 2.76 1dkqA1 CYS 133 HB3 -0.02 0.38 -0.36 -0.04 2.97 2.93 1dkqA1 GLN 134 H -0.02 0.17 0.12 -0.55 8.47 8.20 1dkqA1 GLN 134 HA -0.02 0.34 1.02 -0.75 4.36 4.95 1dkqA1 GLN 134 HB2 -0.01 -0.05 0.02 -0.04 2.15 2.07 1dkqA1 GLN 134 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.05 1dkqA1 GLN 134 HG2 -0.01 0.00 -0.10 -0.04 2.40 2.25 1dkqA1 GLN 134 HG3 -0.01 0.04 -0.39 -0.04 2.39 1.99 1dkqA1 GLN 134 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.88 1dkqA1 GLN 134 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.63 1dkqA1 LEU 135 H -0.02 0.59 0.40 -0.55 8.37 8.79 1dkqA1 LEU 135 HA -0.02 0.15 0.66 -0.75 4.35 4.38 1dkqA1 LEU 135 HB2 -0.03 0.08 0.08 -0.04 1.64 1.73 1dkqA1 LEU 135 HB3 -0.03 -0.07 -0.10 -0.04 1.64 1.40 1dkqA1 LEU 135 HG -0.03 0.06 -0.07 -0.04 1.64 1.56 1dkqA1 LEU 135 HD13 -0.04 0.00 -0.18 -0.04 0.93 0.68 1dkqA1 LEU 135 HD23 -0.03 0.02 0.03 -0.04 0.89 0.86 1dkqA1 ASP 136 H -0.02 0.25 0.12 -0.55 8.40 8.19 1dkqA1 ASP 136 HA -0.02 0.12 0.64 -0.75 4.63 4.62 1dkqA1 ASP 136 HB2 -0.02 0.15 0.10 -0.04 2.71 2.90 1dkqA1 ASP 136 HB3 -0.02 0.01 0.22 -0.04 2.70 2.86 1dkqA1 ASN 137 H -0.02 0.28 0.05 -0.55 8.53 8.30 1dkqA1 ASN 137 HA -0.02 0.10 0.16 -0.75 4.76 4.24 1dkqA1 ASN 137 HB2 -0.02 0.06 0.04 -0.04 2.88 2.93 1dkqA1 ASN 137 HB3 -0.02 -0.07 0.10 -0.04 2.79 2.77 1dkqA1 ASN 137 HD21 -0.02 0.40 0.14 -0.04 7.03 7.50 1dkqA1 ASN 137 HD22 -0.02 -0.16 -0.05 -0.04 7.74 7.47 1dkqA1 ALA 138 H -0.02 0.13 -0.06 -0.55 8.40 7.90 1dkqA1 ALA 138 HA -0.02 0.09 0.41 -0.75 4.34 4.06 1dkqA1 ALA 138 HB3 -0.01 0.03 0.06 -0.04 1.41 1.44 1dkqA1 ASN 139 H -0.02 0.10 -0.26 -0.55 8.53 7.79 1dkqA1 ASN 139 HA -0.02 0.09 0.47 -0.75 4.76 4.54 1dkqA1 ASN 139 HB2 -0.02 -0.02 0.08 -0.04 2.88 2.88 1dkqA1 ASN 139 HB3 -0.02 0.07 0.08 -0.04 2.79 2.88 1dkqA1 ASN 139 HD21 -0.02 0.04 -0.02 -0.04 7.03 6.99 1dkqA1 ASN 139 HD22 -0.02 0.02 0.00 -0.04 7.74 7.69 1dkqA1 VAL 140 H -0.03 0.62 -0.07 -0.55 8.24 8.21 1dkqA1 VAL 140 HA -0.04 0.02 0.42 -0.75 4.13 3.77 1dkqA1 VAL 140 HB -0.04 0.10 0.02 -0.04 2.12 2.17 1dkqA1 VAL 140 HG13 -0.05 -0.01 -0.21 -0.04 0.97 0.66 1dkqA1 VAL 140 HG23 -0.04 -0.01 -0.09 -0.04 0.95 0.77 1dkqA1 THR 141 H -0.03 0.58 -0.14 -0.55 8.28 8.14 1dkqA1 THR 141 HA -0.04 -0.00 0.34 -0.75 4.39 3.93 1dkqA1 THR 141 HB -0.02 0.10 0.15 -0.04 4.32 4.50 1dkqA1 THR 141 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.07 1dkqA1 ASP 142 H -0.03 0.48 -0.16 -0.55 8.40 8.14 1dkqA1 ASP 142 HA -0.02 0.01 0.41 -0.75 4.63 4.28 1dkqA1 ASP 142 HB2 -0.02 0.01 0.13 -0.04 2.71 2.80 1dkqA1 ASP 142 HB3 -0.02 0.10 0.14 -0.04 2.70 2.88 1dkqA1 ALA 143 H -0.04 0.47 -0.22 -0.55 8.40 8.06 1dkqA1 ALA 143 HA -0.04 0.04 0.46 -0.75 4.34 4.05 1dkqA1 ALA 143 HB3 -0.05 0.01 0.11 -0.04 1.41 1.44 1dkqA1 ILE 144 H -0.06 0.62 -0.11 -0.55 8.25 8.14 1dkqA1 ILE 144 HA -0.12 0.11 0.49 -0.75 4.18 3.91 1dkqA1 ILE 144 HB -0.08 0.03 0.10 -0.04 1.89 1.91 1dkqA1 ILE 144 HG12 -0.12 0.18 0.05 -0.04 1.49 1.56 1dkqA1 ILE 144 HG13 -0.09 0.10 0.06 -0.04 1.21 1.24 1dkqA1 ILE 144 HG23 -0.14 -0.02 -0.17 -0.04 0.93 0.56 1dkqA1 ILE 144 HD13 -0.09 -0.04 -0.10 -0.04 0.88 0.62 1dkqA1 LEU 145 H -0.05 0.61 -0.05 -0.55 8.37 8.32 1dkqA1 LEU 145 HA -0.05 -0.05 0.24 -0.75 4.35 3.74 1dkqA1 LEU 145 HB2 -0.02 0.16 0.15 -0.04 1.64 1.88 1dkqA1 LEU 145 HB3 -0.01 0.02 -0.10 -0.04 1.64 1.51 1dkqA1 LEU 145 HG -0.01 0.06 0.03 -0.04 1.64 1.68 1dkqA1 LEU 145 HD13 -0.03 -0.06 -0.04 -0.04 0.93 0.76 1dkqA1 LEU 145 HD23 -0.02 0.06 0.00 -0.04 0.89 0.89 1dkqA1 SER 146 H -0.03 0.58 -0.33 -0.55 8.46 8.13 1dkqA1 SER 146 HA 0.01 -0.03 0.40 -0.75 4.49 4.11 1dkqA1 SER 146 HB2 -0.01 0.06 0.14 -0.04 3.95 4.10 1dkqA1 SER 146 HB3 -0.02 0.14 0.20 -0.04 3.93 4.20 1dkqA1 ARG 147 H -0.04 0.52 -0.16 -0.55 8.46 8.22 1dkqA1 ARG 147 HA 0.07 0.05 0.44 -0.75 4.34 4.14 1dkqA1 ARG 147 HB2 -0.14 0.03 0.05 -0.04 1.90 1.80 1dkqA1 ARG 147 HB3 -0.11 -0.04 0.10 -0.04 1.80 1.72 1dkqA1 ARG 147 HG2 -0.06 -0.05 0.14 -0.04 1.67 1.65 1dkqA1 ARG 147 HG3 -0.14 0.04 0.12 -0.04 1.67 1.65 1dkqA1 ARG 147 HD2 -0.10 -0.02 0.03 -0.04 3.22 3.08 1dkqA1 ARG 147 HD3 -0.13 -0.09 0.04 -0.04 3.22 3.00 1dkqA1 ALA 148 H -0.01 0.27 -0.65 -0.55 8.40 7.46 1dkqA1 ALA 148 HA 0.13 0.10 0.58 -0.75 4.34 4.39 1dkqA1 ALA 148 HB3 -0.11 -0.02 -0.04 -0.04 1.41 1.19 1dkqA1 GLY 149 H 0.09 0.48 -0.43 -0.55 8.43 8.02 1dkqA1 GLY 149 HA2 0.08 0.06 0.30 -0.51 4.01 3.94 1dkqA1 GLY 149 HA3 0.12 0.07 0.59 -0.51 4.01 4.28 1dkqA1 GLY 150 H 0.04 0.67 -0.09 -0.55 8.43 8.51 1dkqA1 GLY 150 HA2 0.02 -0.02 0.25 -0.51 4.01 3.75 1dkqA1 GLY 150 HA3 0.04 0.18 0.85 -0.51 4.01 4.57 1dkqA1 SER 151 H 0.08 0.39 -0.33 -0.55 8.46 8.04 1dkqA1 SER 151 HA 0.03 0.16 0.71 -0.75 4.49 4.63 1dkqA1 SER 151 HB2 0.04 -0.11 0.14 -0.04 3.95 3.97 1dkqA1 SER 151 HB3 0.03 0.19 -0.18 -0.04 3.93 3.93 1dkqA1 ILE 152 H 0.03 0.21 0.19 -0.55 8.25 8.13 1dkqA1 ILE 152 HA 0.08 0.17 0.49 -0.75 4.18 4.16 1dkqA1 ILE 152 HB 0.03 0.07 0.18 -0.04 1.89 2.13 1dkqA1 ILE 152 HG12 -0.01 -0.03 0.11 -0.04 1.49 1.51 1dkqA1 ILE 152 HG13 -0.02 -0.00 -0.00 -0.04 1.21 1.15 1dkqA1 ILE 152 HG23 0.06 0.00 -0.02 -0.04 0.93 0.94 1dkqA1 ILE 152 HD13 -0.10 0.02 -0.09 -0.04 0.88 0.66 1dkqA1 ALA 153 H 0.06 0.10 -0.07 -0.55 8.40 7.94 1dkqA1 ALA 153 HA 0.05 0.07 0.41 -0.75 4.34 4.11 1dkqA1 ALA 153 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1dkqA1 ASP 154 H 0.09 0.10 -0.24 -0.55 8.40 7.80 1dkqA1 ASP 154 HA 0.05 0.05 0.42 -0.75 4.63 4.40 1dkqA1 ASP 154 HB2 0.08 -0.06 0.07 -0.04 2.71 2.76 1dkqA1 ASP 154 HB3 0.14 0.19 0.06 -0.04 2.70 3.05 1dkqA1 PHE 155 H 0.27 0.21 -0.38 -0.55 8.34 7.90 1dkqA1 PHE 155 HA 0.13 0.11 0.39 -0.75 4.62 4.49 1dkqA1 PHE 155 HB2 0.08 0.22 0.23 -0.04 3.15 3.64 1dkqA1 PHE 155 HB3 0.09 0.03 0.23 -0.04 3.06 3.37 1dkqA1 PHE 155 HD2 0.11 0.03 -0.04 -0.04 7.28 7.34 1dkqA1 PHE 155 HE2 0.12 0.01 -0.08 -0.04 7.38 7.39 1dkqA1 PHE 155 HZ 0.14 0.07 0.01 -0.04 7.32 7.50 1dkqA1 THR 156 H 0.26 0.63 0.04 -0.55 8.28 8.65 1dkqA1 THR 156 HA 0.29 0.05 0.41 -0.75 4.39 4.39 1dkqA1 THR 156 HB -0.04 -0.10 0.01 -0.04 4.32 4.14 1dkqA1 THR 156 HG23 0.23 0.03 0.05 -0.04 1.22 1.48 1dkqA1 GLY 157 H 0.06 0.56 -0.32 -0.55 8.43 8.19 1dkqA1 GLY 157 HA2 -0.01 -0.07 0.37 -0.51 4.01 3.79 1dkqA1 GLY 157 HA3 -0.05 0.10 0.32 -0.51 4.01 3.86 1dkqA1 HIS 158 H 0.05 0.51 -0.28 -0.55 8.41 8.14 1dkqA1 HIS 158 HA -0.02 0.04 0.55 -0.75 4.63 4.45 1dkqA1 HIS 158 HB2 -0.12 0.20 0.15 -0.04 3.26 3.45 1dkqA1 HIS 158 HB3 -0.10 -0.05 0.12 -0.04 3.20 3.12 1dkqA1 HIS 158 HD2 0.00 0.12 0.01 -0.04 6.97 7.06 1dkqA1 HIS 158 HE1 -0.01 -0.03 0.02 -0.04 7.75 7.69 1dkqA1 ARG 159 H 0.07 0.50 -0.64 -0.55 8.46 7.84 1dkqA1 ARG 159 HA 0.00 0.15 0.92 -0.75 4.34 4.66 1dkqA1 ARG 159 HB2 0.08 0.06 0.10 -0.04 1.90 2.11 1dkqA1 ARG 159 HB3 -0.11 -0.12 0.17 -0.04 1.80 1.69 1dkqA1 ARG 159 HG2 -0.14 0.01 -0.08 -0.04 1.67 1.42 1dkqA1 ARG 159 HG3 -0.17 0.05 -0.39 -0.04 1.67 1.12 1dkqA1 ARG 159 HD2 -0.42 0.03 -0.08 -0.04 3.22 2.71 1dkqA1 ARG 159 HD3 -0.18 -0.08 -0.04 -0.04 3.22 2.89 1dkqA1 GLN 160 H 0.08 0.46 -0.08 -0.55 8.47 8.38 1dkqA1 GLN 160 HA 0.27 -0.01 0.42 -0.75 4.36 4.28 1dkqA1 GLN 160 HB2 0.03 0.08 0.13 -0.04 2.15 2.35 1dkqA1 GLN 160 HB3 0.05 -0.04 0.03 -0.04 2.02 2.02 1dkqA1 GLN 160 HG2 0.03 0.22 0.21 -0.04 2.40 2.82 1dkqA1 GLN 160 HG3 0.00 0.01 0.07 -0.04 2.39 2.43 1dkqA1 GLN 160 HE21 -0.15 -0.14 -0.10 -0.04 6.97 6.53 1dkqA1 GLN 160 HE22 -0.04 0.05 -0.19 -0.04 7.69 7.48 1dkqA1 THR 161 H 0.04 0.21 -0.23 -0.55 8.28 7.75 1dkqA1 THR 161 HA 0.03 0.07 0.39 -0.75 4.39 4.13 1dkqA1 THR 161 HB 0.01 0.03 0.04 -0.04 4.32 4.35 1dkqA1 THR 161 HG23 -0.00 0.01 -0.05 -0.04 1.22 1.13 1dkqA1 ALA 162 H -0.00 0.21 -0.26 -0.55 8.40 7.80 1dkqA1 ALA 162 HA -0.03 0.04 0.45 -0.75 4.34 4.04 1dkqA1 ALA 162 HB3 -0.14 0.08 0.14 -0.04 1.41 1.45 1dkqA1 PHE 163 H 0.09 0.48 -0.04 -0.55 8.34 8.32 1dkqA1 PHE 163 HA 0.01 0.04 0.50 -0.75 4.62 4.42 1dkqA1 PHE 163 HB2 -0.00 0.09 0.19 -0.04 3.15 3.38 1dkqA1 PHE 163 HB3 -0.02 -0.14 0.03 -0.04 3.06 2.89 1dkqA1 PHE 163 HD2 -0.01 0.04 -0.10 -0.04 7.28 7.17 1dkqA1 PHE 163 HE2 0.04 0.07 -0.07 -0.04 7.38 7.38 1dkqA1 PHE 163 HZ 0.08 -0.03 -0.14 -0.04 7.32 7.19 1dkqA1 ARG 164 H 0.12 0.69 -0.15 -0.55 8.46 8.57 1dkqA1 ARG 164 HA 0.08 -0.01 0.56 -0.75 4.34 4.21 1dkqA1 ARG 164 HB2 0.05 0.12 0.16 -0.04 1.90 2.19 1dkqA1 ARG 164 HB3 0.04 -0.01 0.04 -0.04 1.80 1.83 1dkqA1 ARG 164 HG2 0.07 -0.07 0.04 -0.04 1.67 1.67 1dkqA1 ARG 164 HG3 0.07 0.09 0.03 -0.04 1.67 1.82 1dkqA1 ARG 164 HD2 0.04 0.01 0.00 -0.04 3.22 3.23 1dkqA1 ARG 164 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.20 1dkqA1 GLU 165 H 0.03 0.42 -0.21 -0.55 8.60 8.29 1dkqA1 GLU 165 HA 0.00 0.04 0.47 -0.75 4.29 4.04 1dkqA1 GLU 165 HB2 -0.01 0.08 0.16 -0.04 2.09 2.29 1dkqA1 GLU 165 HB3 -0.01 0.15 0.16 -0.04 1.99 2.26 1dkqA1 GLU 165 HG2 -0.03 -0.02 0.01 -0.04 2.34 2.26 1dkqA1 GLU 165 HG3 -0.05 -0.01 -0.09 -0.04 2.34 2.15 1dkqA1 LEU 166 H 0.04 0.49 -0.14 -0.55 8.37 8.22 1dkqA1 LEU 166 HA 0.12 0.04 0.42 -0.75 4.35 4.17 1dkqA1 LEU 166 HB2 0.08 0.03 0.14 -0.04 1.64 1.86 1dkqA1 LEU 166 HB3 0.10 0.11 0.21 -0.04 1.64 2.01 1dkqA1 LEU 166 HG 0.14 0.01 -0.26 -0.04 1.64 1.49 1dkqA1 LEU 166 HD13 0.36 -0.01 -0.01 -0.04 0.93 1.24 1dkqA1 LEU 166 HD23 0.14 -0.01 0.01 -0.04 0.89 0.99 1dkqA1 GLU 167 H 0.07 0.47 -0.15 -0.55 8.60 8.45 1dkqA1 GLU 167 HA 0.08 0.02 0.46 -0.75 4.29 4.09 1dkqA1 GLU 167 HB2 0.09 0.16 0.21 -0.04 2.09 2.50 1dkqA1 GLU 167 HB3 0.19 -0.04 0.06 -0.04 1.99 2.16 1dkqA1 GLU 167 HG2 -0.39 -0.07 0.08 -0.04 2.34 1.92 1dkqA1 GLU 167 HG3 -0.01 0.33 0.19 -0.04 2.34 2.80 1dkqA1 ARG 168 H 0.05 0.50 -0.27 -0.55 8.46 8.18 1dkqA1 ARG 168 HA 0.03 -0.02 0.47 -0.75 4.34 4.07 1dkqA1 ARG 168 HB2 0.02 0.14 0.23 -0.04 1.90 2.25 1dkqA1 ARG 168 HB3 -0.01 0.15 0.20 -0.04 1.80 2.10 1dkqA1 ARG 168 HG2 0.00 -0.04 0.10 -0.04 1.67 1.68 1dkqA1 ARG 168 HG3 -0.00 -0.05 0.05 -0.04 1.67 1.63 1dkqA1 ARG 168 HD2 -0.02 0.04 -0.15 -0.04 3.22 3.04 1dkqA1 ARG 168 HD3 -0.02 -0.04 0.01 -0.04 3.22 3.13 1dkqA1 VAL 169 H 0.02 0.45 -0.08 -0.55 8.24 8.09 1dkqA1 VAL 169 HA -0.03 0.08 0.43 -0.75 4.13 3.85 1dkqA1 VAL 169 HB -0.01 0.05 0.14 -0.04 2.12 2.27 1dkqA1 VAL 169 HG13 -0.50 -0.00 -0.05 -0.04 0.97 0.37 1dkqA1 VAL 169 HG23 -0.20 0.04 -0.03 -0.04 0.95 0.72 1dkqA1 LEU 170 H 0.13 0.29 -0.36 -0.55 8.37 7.88 1dkqA1 LEU 170 HA 0.12 0.08 0.58 -0.75 4.35 4.38 1dkqA1 LEU 170 HB2 0.20 -0.07 0.16 -0.04 1.64 1.89 1dkqA1 LEU 170 HB3 0.18 0.19 0.10 -0.04 1.64 2.06 1dkqA1 LEU 170 HG 0.36 0.11 -0.01 -0.04 1.64 2.06 1dkqA1 LEU 170 HD13 0.21 -0.04 -0.07 -0.04 0.93 0.99 1dkqA1 LEU 170 HD23 0.59 -0.01 -0.09 -0.04 0.89 1.33 1dkqA1 ASN 171 H 0.03 0.33 -0.20 -0.55 8.53 8.15 1dkqA1 ASN 171 HA -0.01 0.01 0.36 -0.75 4.76 4.36 1dkqA1 ASN 171 HB2 -0.15 0.07 -0.08 -0.04 2.88 2.67 1dkqA1 ASN 171 HB3 -0.20 0.14 0.31 -0.04 2.79 3.00 1dkqA1 ASN 171 HD21 -0.06 -0.04 0.04 -0.04 7.03 6.93 1dkqA1 ASN 171 HD22 -0.04 0.07 0.09 -0.04 7.74 7.82 1dkqA1 PHE 172 H 0.20 0.53 0.07 -0.55 8.34 8.59 1dkqA1 PHE 172 HA 0.00 0.22 0.25 -0.75 4.62 4.34 1dkqA1 PHE 172 HB2 0.06 0.01 0.19 -0.04 3.15 3.37 1dkqA1 PHE 172 HB3 0.03 -0.02 0.06 -0.04 3.06 3.09 1dkqA1 PHE 172 HD2 0.05 0.21 -0.05 -0.04 7.28 7.45 1dkqA1 PHE 172 HE2 0.04 -0.09 -0.32 -0.04 7.38 6.97 1dkqA1 PHE 172 HZ 0.03 0.02 -0.26 -0.04 7.32 7.07 1dkqA1 PRO 173 HA -0.17 -0.00 0.39 -0.51 4.44 4.15 1dkqA1 PRO 173 HB2 -0.05 0.06 -0.04 -0.04 2.28 2.21 1dkqA1 PRO 173 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.01 1dkqA1 PRO 173 HG2 -0.03 0.08 -0.07 -0.04 2.03 1.97 1dkqA1 PRO 173 HG3 0.01 0.04 -0.01 -0.04 2.03 2.03 1dkqA1 PRO 173 HD2 0.08 -0.01 -0.29 -0.04 3.68 3.42 1dkqA1 PRO 173 HD3 0.12 0.06 -0.01 -0.04 3.65 3.78 1dkqA1 GLN 174 H -0.08 0.46 -0.31 -0.55 8.47 7.99 1dkqA1 GLN 174 HA -0.10 0.14 0.78 -0.75 4.36 4.43 1dkqA1 GLN 174 HB2 -0.10 0.10 0.12 -0.04 2.15 2.24 1dkqA1 GLN 174 HB3 -0.09 -0.03 0.20 -0.04 2.02 2.06 1dkqA1 GLN 174 HG2 -0.06 -0.06 -0.07 -0.04 2.40 2.16 1dkqA1 GLN 174 HG3 -0.07 -0.02 0.02 -0.04 2.39 2.28 1dkqA1 GLN 174 HE21 -0.05 0.00 -0.07 -0.04 6.97 6.81 1dkqA1 GLN 174 HE22 -0.05 -0.07 -0.16 -0.04 7.69 7.38 1dkqA1 SER 175 H -0.20 0.49 -0.39 -0.55 8.46 7.81 1dkqA1 SER 175 HA -0.07 0.14 0.42 -0.75 4.49 4.22 1dkqA1 SER 175 HB2 0.03 0.10 -0.19 -0.04 3.95 3.84 1dkqA1 SER 175 HB3 -0.01 0.14 -0.29 -0.04 3.93 3.73 1dkqA1 ASN 176 H -0.02 0.27 0.12 -0.55 8.53 8.36 1dkqA1 ASN 176 HA -0.04 0.08 0.45 -0.75 4.76 4.49 1dkqA1 ASN 176 HB2 0.01 0.03 0.18 -0.04 2.88 3.06 1dkqA1 ASN 176 HB3 0.00 -0.03 -0.03 -0.04 2.79 2.70 1dkqA1 ASN 176 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 1dkqA1 ASN 176 HD22 0.01 0.06 0.03 -0.04 7.74 7.80 1dkqA1 LEU 177 H 0.00 0.63 0.01 -0.55 8.37 8.47 1dkqA1 LEU 177 HA 0.01 0.02 0.28 -0.75 4.35 3.91 1dkqA1 LEU 177 HB2 0.12 -0.04 -0.09 -0.04 1.64 1.59 1dkqA1 LEU 177 HB3 0.07 0.03 -0.04 -0.04 1.64 1.66 1dkqA1 LEU 177 HG 0.12 0.00 -0.28 -0.04 1.64 1.44 1dkqA1 LEU 177 HD13 0.08 0.01 -0.01 -0.04 0.93 0.96 1dkqA1 LEU 177 HD23 0.35 -0.02 -0.13 -0.04 0.89 1.05 1dkqA1 CYS 178 H -0.25 0.16 -0.51 -0.55 8.50 7.35 1dkqA1 CYS 178 HA -0.20 0.01 0.50 -0.75 4.58 4.13 1dkqA1 CYS 178 HB2 -0.35 0.20 0.11 -0.04 2.97 2.89 1dkqA1 CYS 178 HB3 -0.26 0.02 -0.01 -0.04 2.97 2.69 1dkqA1 LEU 179 H -0.12 0.59 0.05 -0.55 8.37 8.34 1dkqA1 LEU 179 HA -0.07 0.04 0.41 -0.75 4.35 3.98 1dkqA1 LEU 179 HB2 -0.06 -0.02 0.04 -0.04 1.64 1.57 1dkqA1 LEU 179 HB3 -0.05 -0.06 0.07 -0.04 1.64 1.56 1dkqA1 LEU 179 HG -0.10 0.31 0.02 -0.04 1.64 1.83 1dkqA1 LEU 179 HD13 -0.06 -0.03 -0.08 -0.04 0.93 0.71 1dkqA1 LEU 179 HD23 -0.08 -0.02 0.05 -0.04 0.89 0.80 1dkqA1 LYS 180 H -0.05 0.51 -0.43 -0.55 8.42 7.89 1dkqA1 LYS 180 HA -0.02 0.13 0.68 -0.75 4.32 4.36 1dkqA1 LYS 180 HB2 -0.01 0.12 0.00 -0.04 1.87 1.94 1dkqA1 LYS 180 HB3 -0.01 -0.10 0.12 -0.04 1.79 1.75 1dkqA1 LYS 180 HG2 -0.01 -0.01 -0.07 -0.04 1.46 1.32 1dkqA1 LYS 180 HG3 -0.02 -0.01 -0.05 -0.04 1.46 1.33 1dkqA1 LYS 180 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 1dkqA1 LYS 180 HD3 -0.00 -0.03 -0.07 -0.04 1.68 1.54 1dkqA1 LYS 180 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.88 1dkqA1 LYS 180 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1dkqA1 ARG 181 H -0.04 0.44 -0.50 -0.55 8.46 7.81 1dkqA1 ARG 181 HA -0.01 -0.04 0.54 -0.75 4.34 4.08 1dkqA1 ARG 181 HB2 -0.02 0.10 0.16 -0.04 1.90 2.10 1dkqA1 ARG 181 HB3 -0.04 0.42 0.17 -0.04 1.80 2.31 1dkqA1 ARG 181 HG2 -0.01 -0.15 -0.53 -0.04 1.67 0.94 1dkqA1 ARG 181 HG3 0.00 -0.13 -0.03 -0.04 1.67 1.47 1dkqA1 ARG 181 HD2 -0.00 0.10 -0.21 -0.04 3.22 3.07 1dkqA1 ARG 181 HD3 0.00 -0.09 -0.05 -0.04 3.22 3.04 1dkqA1 GLU 182 H -0.00 0.08 0.18 -0.55 8.60 8.31 1dkqA1 GLU 182 HA -0.01 0.24 0.69 -0.75 4.29 4.46 1dkqA1 GLU 182 HB2 0.00 -0.04 0.10 -0.04 2.09 2.11 1dkqA1 GLU 182 HB3 -0.00 -0.02 0.08 -0.04 1.99 2.01 1dkqA1 GLU 182 HG2 -0.00 0.08 -0.04 -0.04 2.34 2.34 1dkqA1 GLU 182 HG3 -0.00 0.05 0.06 -0.04 2.34 2.41 1dkqA1 LYS 183 H -0.00 0.10 -0.08 -0.55 8.42 7.88 1dkqA1 LYS 183 HA -0.00 0.20 0.82 -0.75 4.32 4.58 1dkqA1 LYS 183 HB2 0.00 -0.04 0.22 -0.04 1.87 2.02 1dkqA1 LYS 183 HB3 0.00 0.04 0.08 -0.04 1.79 1.87 1dkqA1 LYS 183 HG2 0.01 0.03 0.05 -0.04 1.46 1.51 1dkqA1 LYS 183 HG3 0.00 -0.09 0.10 -0.04 1.46 1.43 1dkqA1 LYS 183 HD2 0.00 0.05 -0.08 -0.04 1.69 1.62 1dkqA1 LYS 183 HD3 0.01 -0.01 0.03 -0.04 1.68 1.68 1dkqA1 LYS 183 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 1dkqA1 LYS 183 HE3 0.02 -0.01 0.02 -0.04 2.99 2.97 1dkqA1 GLN 184 H -0.01 0.40 -0.49 -0.55 8.47 7.82 1dkqA1 GLN 184 HA -0.01 0.20 0.39 -0.75 4.36 4.18 1dkqA1 GLN 184 HB2 -0.01 0.00 0.01 -0.04 2.15 2.11 1dkqA1 GLN 184 HB3 -0.02 -0.02 0.13 -0.04 2.02 2.07 1dkqA1 GLN 184 HG2 -0.03 -0.02 -0.04 -0.04 2.40 2.27 1dkqA1 GLN 184 HG3 -0.02 0.09 -0.20 -0.04 2.39 2.23 1dkqA1 GLN 184 HE21 -0.03 0.00 0.07 -0.04 6.97 6.98 1dkqA1 GLN 184 HE22 -0.02 0.74 0.07 -0.04 7.69 8.44 1dkqA1 ASP 185 H -0.00 0.03 -1.02 -0.55 8.40 6.85 1dkqA1 ASP 185 HA -0.00 0.09 0.47 -0.75 4.63 4.42 1dkqA1 ASP 185 HB2 -0.00 -0.03 0.00 -0.04 2.71 2.64 1dkqA1 ASP 185 HB3 -0.00 0.00 -0.04 -0.04 2.70 2.63 1dkqA1 GLU 186 H -0.00 0.30 -0.04 -0.55 8.60 8.31 1dkqA1 GLU 186 HA 0.00 0.14 0.81 -0.75 4.29 4.49 1dkqA1 GLU 186 HB2 0.01 0.07 0.02 -0.04 2.09 2.15 1dkqA1 GLU 186 HB3 0.01 -0.05 0.07 -0.04 1.99 1.98 1dkqA1 GLU 186 HG2 0.00 0.03 -0.09 -0.04 2.34 2.23 1dkqA1 GLU 186 HG3 0.00 -0.11 -0.22 -0.04 2.34 1.97 1dkqA1 SER 187 H 0.01 0.05 0.08 -0.55 8.46 8.05 1dkqA1 SER 187 HA 0.00 0.11 0.37 -0.75 4.49 4.22 1dkqA1 SER 187 HB2 0.02 -0.06 0.03 -0.04 3.95 3.90 1dkqA1 SER 187 HB3 0.03 0.06 0.01 -0.04 3.93 3.99 1dkqA1 CYS 188 H 0.01 0.12 0.13 -0.55 8.50 8.21 1dkqA1 CYS 188 HA 0.05 0.11 0.51 -0.75 4.58 4.49 1dkqA1 CYS 188 HB2 -0.09 0.11 0.09 -0.04 2.97 3.03 1dkqA1 CYS 188 HB3 -0.07 -0.04 0.03 -0.04 2.97 2.84 1dkqA1 SER 189 H 0.18 0.25 0.13 -0.55 8.46 8.47 1dkqA1 SER 189 HA 0.20 0.18 0.78 -0.75 4.49 4.90 1dkqA1 SER 189 HB2 0.06 0.19 -0.26 -0.04 3.95 3.89 1dkqA1 SER 189 HB3 0.04 0.01 0.02 -0.04 3.93 3.97 1dkqA1 LEU 190 H -0.17 0.26 0.09 -0.55 8.37 8.01 1dkqA1 LEU 190 HA -0.22 0.13 0.37 -0.75 4.35 3.87 1dkqA1 LEU 190 HB2 -0.20 -0.01 0.16 -0.04 1.64 1.54 1dkqA1 LEU 190 HB3 -0.17 0.00 -0.03 -0.04 1.64 1.39 1dkqA1 LEU 190 HG -1.27 0.03 0.04 -0.04 1.64 0.39 1dkqA1 LEU 190 HD13 -0.03 0.04 0.00 -0.04 0.93 0.90 1dkqA1 LEU 190 HD23 -0.27 0.01 -0.02 -0.04 0.89 0.56 1dkqA1 THR 191 H -0.27 0.12 -0.11 -0.55 8.28 7.47 1dkqA1 THR 191 HA -0.27 0.07 0.32 -0.75 4.39 3.76 1dkqA1 THR 191 HB -0.25 0.04 -0.04 -0.04 4.32 4.03 1dkqA1 THR 191 HG23 -1.05 0.00 -0.03 -0.04 1.22 0.11 1dkqA1 GLN 192 H -0.05 -0.02 -0.52 -0.55 8.47 7.34 1dkqA1 GLN 192 HA -0.02 0.08 0.44 -0.75 4.36 4.11 1dkqA1 GLN 192 HB2 0.00 -0.12 0.03 -0.04 2.15 2.03 1dkqA1 GLN 192 HB3 0.04 0.07 0.04 -0.04 2.02 2.13 1dkqA1 GLN 192 HG2 0.01 0.07 -0.03 -0.04 2.40 2.42 1dkqA1 GLN 192 HG3 0.01 0.02 -0.02 -0.04 2.39 2.36 1dkqA1 GLN 192 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 1dkqA1 GLN 192 HE22 0.00 0.05 -0.04 -0.04 7.69 7.67 1dkqA1 ALA 193 H 0.06 0.81 0.05 -0.55 8.40 8.78 1dkqA1 ALA 193 HA 0.06 0.05 0.42 -0.75 4.34 4.10 1dkqA1 ALA 193 HB3 0.18 -0.03 0.03 -0.04 1.41 1.54 1dkqA1 LEU 194 H -0.00 0.40 -0.43 -0.55 8.37 7.79 1dkqA1 LEU 194 HA 0.02 0.23 0.88 -0.75 4.35 4.73 1dkqA1 LEU 194 HB2 0.00 -0.06 0.15 -0.04 1.64 1.69 1dkqA1 LEU 194 HB3 0.03 -0.16 0.06 -0.04 1.64 1.52 1dkqA1 LEU 194 HG 0.08 -0.01 -0.32 -0.04 1.64 1.35 1dkqA1 LEU 194 HD13 0.06 -0.03 -0.13 -0.04 0.93 0.79 1dkqA1 LEU 194 HD23 0.06 0.06 -0.07 -0.04 0.89 0.90 1dkqA1 PRO 195 HA -0.02 0.09 0.48 -0.51 4.44 4.47 1dkqA1 PRO 195 HB2 0.00 -0.03 -0.07 -0.04 2.28 2.14 1dkqA1 PRO 195 HB3 -0.00 0.08 0.09 -0.04 2.02 2.14 1dkqA1 PRO 195 HG2 0.01 -0.06 0.04 -0.04 2.03 1.98 1dkqA1 PRO 195 HG3 0.01 0.06 0.03 -0.04 2.03 2.09 1dkqA1 PRO 195 HD2 0.01 0.16 0.04 -0.04 3.68 3.85 1dkqA1 PRO 195 HD3 0.01 0.37 -0.12 -0.04 3.65 3.87 1dkqA1 SER 196 H -0.00 0.13 0.19 -0.55 8.46 8.23 1dkqA1 SER 196 HA 0.02 0.31 0.78 -0.75 4.49 4.84 1dkqA1 SER 196 HB2 0.04 -0.05 0.18 -0.04 3.95 4.08 1dkqA1 SER 196 HB3 0.04 0.03 0.05 -0.04 3.93 4.01 1dkqA1 GLU 197 H 0.01 0.14 0.16 -0.55 8.60 8.36 1dkqA1 GLU 197 HA -0.00 0.15 0.94 -0.75 4.29 4.63 1dkqA1 GLU 197 HB2 -0.00 -0.03 0.01 -0.04 2.09 2.03 1dkqA1 GLU 197 HB3 -0.00 0.08 0.01 -0.04 1.99 2.03 1dkqA1 GLU 197 HG2 0.00 0.03 -0.19 -0.04 2.34 2.15 1dkqA1 GLU 197 HG3 0.00 0.01 -0.29 -0.04 2.34 2.02 1dkqA1 LEU 198 H -0.01 0.14 0.17 -0.55 8.37 8.12 1dkqA1 LEU 198 HA -0.03 0.22 0.81 -0.75 4.35 4.60 1dkqA1 LEU 198 HB2 -0.05 -0.02 0.06 -0.04 1.64 1.59 1dkqA1 LEU 198 HB3 -0.03 -0.03 0.18 -0.04 1.64 1.72 1dkqA1 LEU 198 HG -0.04 -0.02 -0.40 -0.04 1.64 1.14 1dkqA1 LEU 198 HD13 -0.07 0.05 -0.07 -0.04 0.93 0.80 1dkqA1 LEU 198 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.76 1dkqA1 LYS 199 H -0.03 0.88 0.41 -0.55 8.42 9.12 1dkqA1 LYS 199 HA -0.02 0.15 0.89 -0.75 4.32 4.58 1dkqA1 LYS 199 HB2 -0.02 -0.08 0.06 -0.04 1.87 1.79 1dkqA1 LYS 199 HB3 -0.02 0.02 -0.06 -0.04 1.79 1.69 1dkqA1 LYS 199 HG2 -0.01 0.06 -0.22 -0.04 1.46 1.24 1dkqA1 LYS 199 HG3 -0.01 -0.02 -0.12 -0.04 1.46 1.27 1dkqA1 LYS 199 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.58 1dkqA1 LYS 199 HD3 -0.01 0.14 -0.29 -0.04 1.68 1.48 1dkqA1 LYS 199 HE2 -0.00 -0.07 -0.18 -0.04 2.99 2.70 1dkqA1 LYS 199 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.85 1dkqA1 VAL 200 H -0.02 0.24 0.14 -0.55 8.24 8.04 1dkqA1 VAL 200 HA -0.03 0.24 1.13 -0.75 4.13 4.71 1dkqA1 VAL 200 HB -0.03 -0.04 0.08 -0.04 2.12 2.09 1dkqA1 VAL 200 HG13 -0.03 0.02 -0.13 -0.04 0.97 0.79 1dkqA1 VAL 200 HG23 -0.04 -0.01 -0.28 -0.04 0.95 0.58 1dkqA1 SER 201 H -0.03 0.87 0.35 -0.55 8.46 9.10 1dkqA1 SER 201 HA -0.02 0.17 0.82 -0.75 4.49 4.71 1dkqA1 SER 201 HB2 -0.02 -0.06 0.19 -0.04 3.95 4.02 1dkqA1 SER 201 HB3 -0.02 0.05 -0.09 -0.04 3.93 3.84 1dkqA1 ALA 202 H -0.02 0.16 0.19 -0.55 8.40 8.19 1dkqA1 ALA 202 HA -0.02 0.15 0.55 -0.75 4.34 4.27 1dkqA1 ALA 202 HB3 -0.01 0.02 0.16 -0.04 1.41 1.53 1dkqA1 ASP 203 H -0.02 -0.01 -0.12 -0.55 8.40 7.70 1dkqA1 ASP 203 HA -0.02 0.30 1.00 -0.75 4.63 5.15 1dkqA1 ASP 203 HB2 -0.01 0.12 -0.00 -0.04 2.71 2.78 1dkqA1 ASP 203 HB3 -0.01 0.04 0.04 -0.04 2.70 2.73 1dkqA1 ASN 204 H -0.02 0.14 -0.21 -0.55 8.53 7.89 1dkqA1 ASN 204 HA -0.04 0.15 0.49 -0.75 4.76 4.61 1dkqA1 ASN 204 HB2 -0.03 0.11 -0.42 -0.04 2.88 2.50 1dkqA1 ASN 204 HB3 -0.03 -0.08 -0.18 -0.04 2.79 2.46 1dkqA1 ASN 204 HD21 -0.04 0.03 -0.09 -0.04 7.03 6.89 1dkqA1 ASN 204 HD22 -0.03 -0.08 -0.22 -0.04 7.74 7.37 1dkqA1 VAL 205 H -0.05 0.32 0.20 -0.55 8.24 8.16 1dkqA1 VAL 205 HA -0.04 0.23 0.93 -0.75 4.13 4.50 1dkqA1 VAL 205 HB -0.06 0.01 0.08 -0.04 2.12 2.11 1dkqA1 VAL 205 HG13 -0.05 -0.02 -0.16 -0.04 0.97 0.70 1dkqA1 VAL 205 HG23 -0.09 0.00 -0.04 -0.04 0.95 0.79 1dkqA1 SER 206 H -0.04 0.72 0.39 -0.55 8.46 8.98 1dkqA1 SER 206 HA -0.06 0.13 0.60 -0.75 4.49 4.41 1dkqA1 SER 206 HB2 -0.03 -0.01 0.05 -0.04 3.95 3.92 1dkqA1 SER 206 HB3 -0.04 0.09 -0.23 -0.04 3.93 3.71 1dkqA1 LEU 207 H -0.02 0.24 0.16 -0.55 8.37 8.20 1dkqA1 LEU 207 HA -0.01 0.30 0.94 -0.75 4.35 4.82 1dkqA1 LEU 207 HB2 -0.00 -0.02 0.08 -0.04 1.64 1.65 1dkqA1 LEU 207 HB3 0.03 -0.05 -0.06 -0.04 1.64 1.52 1dkqA1 LEU 207 HG 0.01 -0.03 -0.08 -0.04 1.64 1.50 1dkqA1 LEU 207 HD13 -0.04 0.03 -0.17 -0.04 0.93 0.71 1dkqA1 LEU 207 HD23 -0.07 0.01 -0.13 -0.04 0.89 0.66 1dkqA1 THR 208 H 0.00 0.46 0.27 -0.55 8.28 8.46 1dkqA1 THR 208 HA 0.01 0.14 0.72 -0.75 4.39 4.50 1dkqA1 THR 208 HB 0.01 -0.01 0.16 -0.04 4.32 4.44 1dkqA1 THR 208 HG23 0.00 0.04 -0.03 -0.04 1.22 1.19 1dkqA1 GLY 209 H 0.03 0.11 0.14 -0.55 8.43 8.16 1dkqA1 GLY 209 HA2 0.03 0.06 0.25 -0.51 4.01 3.84 1dkqA1 GLY 209 HA3 0.02 0.32 0.20 -0.51 4.01 4.04 1dkqA1 ALA 210 H -0.00 0.74 0.18 -0.55 8.40 8.78 1dkqA1 ALA 210 HA 0.08 0.01 0.34 -0.75 4.34 4.02 1dkqA1 ALA 210 HB3 -0.12 0.06 -0.10 -0.04 1.41 1.20 1dkqA1 VAL 211 H 0.11 0.21 -0.24 -0.55 8.24 7.76 1dkqA1 VAL 211 HA 0.38 0.09 0.36 -0.75 4.13 4.20 1dkqA1 VAL 211 HB 0.11 0.04 -0.01 -0.04 2.12 2.21 1dkqA1 VAL 211 HG13 0.16 0.02 -0.16 -0.04 0.97 0.94 1dkqA1 VAL 211 HG23 0.23 0.01 0.01 -0.04 0.95 1.16 1dkqA1 SER 212 H 0.09 0.24 -0.36 -0.55 8.46 7.88 1dkqA1 SER 212 HA 0.09 0.08 0.48 -0.75 4.49 4.38 1dkqA1 SER 212 HB2 0.04 -0.06 0.04 -0.04 3.95 3.93 1dkqA1 SER 212 HB3 0.04 0.12 0.14 -0.04 3.93 4.18 1dkqA1 LEU 213 H 0.09 0.46 -0.19 -0.55 8.37 8.18 1dkqA1 LEU 213 HA 0.05 0.02 0.44 -0.75 4.35 4.10 1dkqA1 LEU 213 HB2 0.07 0.02 0.02 -0.04 1.64 1.70 1dkqA1 LEU 213 HB3 0.10 0.02 0.06 -0.04 1.64 1.78 1dkqA1 LEU 213 HG 0.10 0.01 -0.25 -0.04 1.64 1.47 1dkqA1 LEU 213 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.88 1dkqA1 LEU 213 HD23 0.10 0.01 -0.12 -0.04 0.89 0.84 1dkqA1 ALA 214 H 0.17 0.65 -0.15 -0.55 8.40 8.53 1dkqA1 ALA 214 HA 0.11 -0.00 0.37 -0.75 4.34 4.07 1dkqA1 ALA 214 HB3 0.15 0.03 0.08 -0.04 1.41 1.63 1dkqA1 SER 215 H 0.13 0.41 -0.30 -0.55 8.46 8.15 1dkqA1 SER 215 HA 0.22 -0.02 0.27 -0.75 4.49 4.20 1dkqA1 SER 215 HB2 0.16 0.14 0.17 -0.04 3.95 4.37 1dkqA1 SER 215 HB3 0.17 0.05 0.16 -0.04 3.93 4.26 1dkqA1 MET 216 H 0.09 0.48 -0.24 -0.55 8.47 8.24 1dkqA1 MET 216 HA 0.04 0.02 0.50 -0.75 4.52 4.32 1dkqA1 MET 216 HB2 0.03 0.03 0.14 -0.04 2.15 2.30 1dkqA1 MET 216 HB3 -0.01 0.12 0.21 -0.04 2.03 2.31 1dkqA1 MET 216 HG2 -0.14 -0.00 -0.17 -0.04 2.63 2.28 1dkqA1 MET 216 HG3 -0.06 -0.05 0.05 -0.04 2.56 2.46 1dkqA1 MET 216 HE3 -0.02 0.00 -0.02 -0.04 2.10 2.02 1dkqA1 LEU 217 H -0.01 0.78 0.07 -0.55 8.37 8.66 1dkqA1 LEU 217 HA -0.29 0.02 0.47 -0.75 4.35 3.80 1dkqA1 LEU 217 HB2 0.04 0.08 0.12 -0.04 1.64 1.85 1dkqA1 LEU 217 HB3 -0.05 0.01 -0.04 -0.04 1.64 1.52 1dkqA1 LEU 217 HG 0.33 0.03 0.02 -0.04 1.64 1.98 1dkqA1 LEU 217 HD13 -0.14 0.01 -0.01 -0.04 0.93 0.75 1dkqA1 LEU 217 HD23 0.29 0.00 -0.08 -0.04 0.89 1.05 1dkqA1 THR 218 H -0.00 0.66 -0.12 -0.55 8.28 8.27 1dkqA1 THR 218 HA 0.16 0.02 0.40 -0.75 4.39 4.21 1dkqA1 THR 218 HB 0.16 -0.11 -0.21 -0.04 4.32 4.13 1dkqA1 THR 218 HG23 0.14 0.08 0.07 -0.04 1.22 1.47 1dkqA1 GLU 219 H -0.11 0.39 -0.34 -0.55 8.60 8.00 1dkqA1 GLU 219 HA -0.19 0.01 0.50 -0.75 4.29 3.86 1dkqA1 GLU 219 HB2 -0.79 0.03 0.15 -0.04 2.09 1.44 1dkqA1 GLU 219 HB3 -0.18 0.15 0.20 -0.04 1.99 2.13 1dkqA1 GLU 219 HG2 -0.15 -0.03 -0.00 -0.04 2.34 2.11 1dkqA1 GLU 219 HG3 -0.14 -0.01 -0.20 -0.04 2.34 1.95 1dkqA1 ILE 220 H -0.17 0.48 -0.17 -0.55 8.25 7.84 1dkqA1 ILE 220 HA -0.05 0.02 0.48 -0.75 4.18 3.87 1dkqA1 ILE 220 HB -0.33 0.17 0.23 -0.04 1.89 1.92 1dkqA1 ILE 220 HG12 -0.23 -0.09 0.10 -0.04 1.49 1.22 1dkqA1 ILE 220 HG13 -0.22 0.35 0.14 -0.04 1.21 1.44 1dkqA1 ILE 220 HG23 -0.00 -0.01 -0.01 -0.04 0.93 0.86 1dkqA1 ILE 220 HD13 -0.47 -0.03 0.01 -0.04 0.88 0.34 1dkqA1 PHE 221 H -0.09 0.45 -0.17 -0.55 8.34 7.98 1dkqA1 PHE 221 HA 0.24 -0.01 0.49 -0.75 4.62 4.57 1dkqA1 PHE 221 HB2 0.24 0.13 0.13 -0.04 3.15 3.61 1dkqA1 PHE 221 HB3 0.16 -0.04 0.00 -0.04 3.06 3.14 1dkqA1 PHE 221 HD2 0.07 -0.07 0.01 -0.04 7.28 7.25 1dkqA1 PHE 221 HE2 -0.14 -0.01 -0.05 -0.04 7.38 7.14 1dkqA1 PHE 221 HZ 0.29 0.06 -0.10 -0.04 7.32 7.52 1dkqA1 LEU 222 H 0.33 0.46 -0.17 -0.55 8.37 8.44 1dkqA1 LEU 222 HA 0.04 0.00 0.43 -0.75 4.35 4.07 1dkqA1 LEU 222 HB2 0.16 -0.00 0.15 -0.04 1.64 1.90 1dkqA1 LEU 222 HB3 0.04 0.15 0.19 -0.04 1.64 1.98 1dkqA1 LEU 222 HG -0.12 -0.03 0.08 -0.04 1.64 1.53 1dkqA1 LEU 222 HD13 -0.04 -0.02 0.02 -0.04 0.93 0.85 1dkqA1 LEU 222 HD23 -0.02 0.01 -0.11 -0.04 0.89 0.72 1dkqA1 LEU 223 H 0.15 0.49 -0.23 -0.55 8.37 8.24 1dkqA1 LEU 223 HA 0.16 -0.01 0.44 -0.75 4.35 4.19 1dkqA1 LEU 223 HB2 0.10 0.07 0.26 -0.04 1.64 2.04 1dkqA1 LEU 223 HB3 0.24 0.03 0.02 -0.04 1.64 1.89 1dkqA1 LEU 223 HG -0.12 0.09 0.11 -0.04 1.64 1.68 1dkqA1 LEU 223 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1dkqA1 LEU 223 HD23 -0.17 -0.01 -0.11 -0.04 0.89 0.55 1dkqA1 GLN 224 H 0.41 0.56 -0.07 -0.55 8.47 8.82 1dkqA1 GLN 224 HA 0.07 0.02 0.40 -0.75 4.36 4.09 1dkqA1 GLN 224 HB2 0.30 0.08 0.24 -0.04 2.15 2.73 1dkqA1 GLN 224 HB3 0.07 -0.04 0.03 -0.04 2.02 2.04 1dkqA1 GLN 224 HG2 0.26 0.00 0.05 -0.04 2.40 2.68 1dkqA1 GLN 224 HG3 0.49 0.32 0.15 -0.04 2.39 3.31 1dkqA1 GLN 224 HE21 0.28 -0.04 0.05 -0.04 6.97 7.21 1dkqA1 GLN 224 HE22 0.50 0.07 0.02 -0.04 7.69 8.24 1dkqA1 GLN 225 H 0.24 0.52 -0.11 -0.55 8.47 8.58 1dkqA1 GLN 225 HA 0.08 0.10 0.40 -0.75 4.36 4.19 1dkqA1 GLN 225 HB2 0.17 -0.03 0.13 -0.04 2.15 2.37 1dkqA1 GLN 225 HB3 -0.23 0.09 0.22 -0.04 2.02 2.06 1dkqA1 GLN 225 HG2 -0.86 -0.11 -0.01 -0.04 2.40 1.38 1dkqA1 GLN 225 HG3 -0.23 0.06 -0.20 -0.04 2.39 1.98 1dkqA1 GLN 225 HE21 0.09 0.03 -0.02 -0.04 6.97 7.03 1dkqA1 GLN 225 HE22 -0.22 -0.08 -0.06 -0.04 7.69 7.29 1dkqA1 ALA 226 H 0.03 0.63 -0.04 -0.55 8.40 8.47 1dkqA1 ALA 226 HA -0.01 0.02 0.32 -0.75 4.34 3.91 1dkqA1 ALA 226 HB3 0.04 -0.03 0.09 -0.04 1.41 1.47 1dkqA1 GLN 227 H 0.12 0.45 -0.38 -0.55 8.47 8.11 1dkqA1 GLN 227 HA 0.09 -0.04 0.51 -0.75 4.36 4.16 1dkqA1 GLN 227 HB2 0.37 -0.06 0.05 -0.04 2.15 2.47 1dkqA1 GLN 227 HB3 -0.15 0.10 0.17 -0.04 2.02 2.10 1dkqA1 GLN 227 HG2 -0.90 -0.06 -0.02 -0.04 2.40 1.39 1dkqA1 GLN 227 HG3 -0.26 0.04 -0.07 -0.04 2.39 2.06 1dkqA1 GLN 227 HE21 0.10 -0.18 0.05 -0.04 6.97 6.89 1dkqA1 GLN 227 HE22 -0.06 0.05 0.04 -0.04 7.69 7.68 1dkqA1 GLY 228 H -0.00 0.34 -0.42 -0.55 8.43 7.80 1dkqA1 GLY 228 HA2 -0.01 0.10 0.31 -0.51 4.01 3.90 1dkqA1 GLY 228 HA3 -0.02 0.06 0.53 -0.51 4.01 4.07 1dkqA1 MET 229 H -0.09 0.37 -0.07 -0.55 8.47 8.12 1dkqA1 MET 229 HA -0.12 0.08 0.41 -0.75 4.52 4.14 1dkqA1 MET 229 HB2 -0.11 -0.10 -0.09 -0.04 2.15 1.81 1dkqA1 MET 229 HB3 -0.17 -0.06 -0.05 -0.04 2.03 1.71 1dkqA1 MET 229 HG2 -0.41 0.05 -0.06 -0.04 2.63 2.17 1dkqA1 MET 229 HG3 -0.38 0.12 0.07 -0.04 2.56 2.32 1dkqA1 MET 229 HE3 -1.59 0.02 -0.09 -0.04 2.10 0.40 1dkqA1 PRO 230 HA -0.01 0.09 0.36 -0.51 4.44 4.37 1dkqA1 PRO 230 HB2 -0.02 -0.16 0.15 -0.04 2.28 2.21 1dkqA1 PRO 230 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 1dkqA1 PRO 230 HG2 -0.03 -0.00 0.10 -0.04 2.03 2.05 1dkqA1 PRO 230 HG3 -0.03 0.08 0.13 -0.04 2.03 2.18 1dkqA1 PRO 230 HD2 -0.08 0.03 0.13 -0.04 3.68 3.71 1dkqA1 PRO 230 HD3 -0.08 0.19 0.25 -0.04 3.65 3.97 1dkqA1 GLU 231 H -0.04 0.07 -0.13 -0.55 8.60 7.96 1dkqA1 GLU 231 HA 0.01 0.37 1.05 -0.75 4.29 4.97 1dkqA1 GLU 231 HB2 -0.00 -0.04 0.09 -0.04 2.09 2.10 1dkqA1 GLU 231 HB3 -0.00 -0.09 0.01 -0.04 1.99 1.88 1dkqA1 GLU 231 HG2 0.01 0.11 -0.09 -0.04 2.34 2.33 1dkqA1 GLU 231 HG3 0.00 -0.07 -0.36 -0.04 2.34 1.87 1dkqA1 PRO 232 HA -0.04 -0.00 0.42 -0.51 4.44 4.30 1dkqA1 PRO 232 HB2 0.25 0.00 0.03 -0.04 2.28 2.52 1dkqA1 PRO 232 HB3 0.31 0.04 0.11 -0.04 2.02 2.44 1dkqA1 PRO 232 HG2 0.23 0.03 0.01 -0.04 2.03 2.26 1dkqA1 PRO 232 HG3 0.10 0.04 -0.24 -0.04 2.03 1.89 1dkqA1 PRO 232 HD2 0.10 0.09 0.15 -0.04 3.68 3.98 1dkqA1 PRO 232 HD3 0.04 0.56 -0.35 -0.04 3.65 3.86 1dkqA1 GLY 233 H -0.30 0.15 0.20 -0.55 8.43 7.93 1dkqA1 GLY 233 HA2 -0.88 0.07 0.32 -0.51 4.01 3.00 1dkqA1 GLY 233 HA3 -0.69 0.01 0.36 -0.51 4.01 3.18 1dkqA1 TRP 234 H -0.57 0.17 -0.11 -0.55 7.97 6.91 1dkqA1 TRP 234 HA -0.07 0.05 0.30 -0.75 4.62 4.15 1dkqA1 TRP 234 HB2 -0.14 0.24 -0.02 -0.04 3.23 3.26 1dkqA1 TRP 234 HB3 -0.10 -0.02 0.18 -0.04 3.23 3.25 1dkqA1 TRP 234 HD1 -0.08 -0.01 0.03 -0.04 7.22 7.13 1dkqA1 TRP 234 HE1 -0.15 0.46 -0.14 -0.04 10.20 10.34 1dkqA1 TRP 234 HE3 -0.24 0.33 -0.20 -0.04 7.59 7.44 1dkqA1 TRP 234 HZ2 -1.10 -0.01 -0.47 -0.04 7.44 5.82 1dkqA1 TRP 234 HZ3 -0.18 -0.03 -0.12 -0.04 7.13 6.76 1dkqA1 TRP 234 HH2 -1.70 -0.01 -0.09 -0.04 7.19 5.35 1dkqA1 GLY 235 H -0.05 0.27 -0.60 -0.55 8.43 7.50 1dkqA1 GLY 235 HA2 -0.01 0.02 0.20 -0.51 4.01 3.71 1dkqA1 GLY 235 HA3 0.02 0.04 0.30 -0.51 4.01 3.86 1dkqA1 ARG 236 H -0.04 0.55 -0.61 -0.55 8.46 7.81 1dkqA1 ARG 236 HA -0.05 0.11 0.61 -0.75 4.34 4.24 1dkqA1 ARG 236 HB2 -0.02 0.39 0.18 -0.04 1.90 2.41 1dkqA1 ARG 236 HB3 -0.09 -0.17 0.09 -0.04 1.80 1.59 1dkqA1 ARG 236 HG2 -0.03 0.01 0.03 -0.04 1.67 1.64 1dkqA1 ARG 236 HG3 -0.03 -0.08 0.02 -0.04 1.67 1.55 1dkqA1 ARG 236 HD2 -0.01 -0.12 0.01 -0.04 3.22 3.06 1dkqA1 ARG 236 HD3 0.06 0.24 0.01 -0.04 3.22 3.49 1dkqA1 ILE 237 H -0.20 0.24 -0.40 -0.55 8.25 7.35 1dkqA1 ILE 237 HA -0.35 0.06 0.82 -0.75 4.18 3.96 1dkqA1 ILE 237 HB -0.55 0.08 0.06 -0.04 1.89 1.44 1dkqA1 ILE 237 HG12 -0.61 0.02 -0.16 -0.04 1.49 0.70 1dkqA1 ILE 237 HG13 -0.51 0.04 -0.18 -0.04 1.21 0.52 1dkqA1 ILE 237 HG23 -1.67 -0.03 -0.14 -0.04 0.93 -0.95 1dkqA1 ILE 237 HD13 -0.99 -0.02 -0.16 -0.04 0.88 -0.32 1dkqA1 THR 238 H -0.14 0.14 0.01 -0.55 8.28 7.74 1dkqA1 THR 238 HA 0.00 0.33 0.97 -0.75 4.39 4.94 1dkqA1 THR 238 HB 0.00 -0.01 0.11 -0.04 4.32 4.38 1dkqA1 THR 238 HG23 -0.03 0.02 -0.17 -0.04 1.22 1.00 1dkqA1 ASP 239 H -0.07 0.11 0.05 -0.55 8.40 7.94 1dkqA1 ASP 239 HA 0.13 0.27 0.59 -0.75 4.63 4.86 1dkqA1 ASP 239 HB2 0.09 -0.08 0.18 -0.04 2.71 2.86 1dkqA1 ASP 239 HB3 0.05 0.24 -0.13 -0.04 2.70 2.82 1dkqA1 SER 240 H 0.13 0.26 0.16 -0.55 8.46 8.47 1dkqA1 SER 240 HA 0.35 0.11 0.41 -0.75 4.49 4.60 1dkqA1 SER 240 HB2 0.05 0.03 0.06 -0.04 3.95 4.05 1dkqA1 SER 240 HB3 0.08 0.09 0.14 -0.04 3.93 4.20 1dkqA1 HIS 241 H 0.14 0.14 -0.11 -0.55 8.41 8.03 1dkqA1 HIS 241 HA 0.06 0.11 0.42 -0.75 4.63 4.46 1dkqA1 HIS 241 HB2 0.03 -0.02 0.08 -0.04 3.26 3.31 1dkqA1 HIS 241 HB3 0.01 0.06 -0.07 -0.04 3.20 3.16 1dkqA1 HIS 241 HD2 0.02 0.01 0.02 -0.04 6.97 6.98 1dkqA1 HIS 241 HE1 0.02 0.04 -0.00 -0.04 7.75 7.76 1dkqA1 GLN 242 H 0.08 0.15 -0.36 -0.55 8.47 7.79 1dkqA1 GLN 242 HA -0.01 0.09 0.47 -0.75 4.36 4.15 1dkqA1 GLN 242 HB2 -0.25 0.09 0.12 -0.04 2.15 2.07 1dkqA1 GLN 242 HB3 -0.21 0.08 0.06 -0.04 2.02 1.90 1dkqA1 GLN 242 HG2 -0.04 0.05 0.01 -0.04 2.40 2.37 1dkqA1 GLN 242 HG3 -0.01 -0.11 0.03 -0.04 2.39 2.26 1dkqA1 GLN 242 HE21 -0.07 0.13 0.06 -0.04 6.97 7.05 1dkqA1 GLN 242 HE22 -0.05 -0.01 0.03 -0.04 7.69 7.61 1dkqA1 TRP 243 H 0.14 0.35 -0.09 -0.55 7.97 7.82 1dkqA1 TRP 243 HA 0.04 0.05 0.42 -0.75 4.62 4.38 1dkqA1 TRP 243 HB2 0.02 0.07 0.19 -0.04 3.23 3.47 1dkqA1 TRP 243 HB3 0.03 -0.02 -0.01 -0.04 3.23 3.19 1dkqA1 TRP 243 HD1 0.01 -0.08 -0.32 -0.04 7.22 6.79 1dkqA1 TRP 243 HE1 0.01 0.10 -0.14 -0.04 10.20 10.13 1dkqA1 TRP 243 HE3 0.07 -0.07 0.03 -0.04 7.59 7.58 1dkqA1 TRP 243 HZ2 0.01 0.11 -0.03 -0.04 7.44 7.49 1dkqA1 TRP 243 HZ3 0.15 -0.08 -0.34 -0.04 7.13 6.83 1dkqA1 TRP 243 HH2 0.08 0.12 -0.13 -0.04 7.19 7.23 1dkqA1 ASN 244 H 0.21 0.54 -0.12 -0.55 8.53 8.61 1dkqA1 ASN 244 HA 0.13 0.03 0.41 -0.75 4.76 4.58 1dkqA1 ASN 244 HB2 0.10 0.06 0.14 -0.04 2.88 3.14 1dkqA1 ASN 244 HB3 0.07 0.01 -0.02 -0.04 2.79 2.81 1dkqA1 ASN 244 HD21 -0.02 -0.06 -0.07 -0.04 7.03 6.84 1dkqA1 ASN 244 HD22 -0.07 -0.03 -0.08 -0.04 7.74 7.51 1dkqA1 THR 245 H 0.10 0.54 -0.12 -0.55 8.28 8.25 1dkqA1 THR 245 HA 0.03 0.01 0.41 -0.75 4.39 4.09 1dkqA1 THR 245 HB 0.02 0.05 0.18 -0.04 4.32 4.53 1dkqA1 THR 245 HG23 -0.00 -0.02 -0.07 -0.04 1.22 1.09 1dkqA1 LEU 246 H 0.05 0.61 -0.20 -0.55 8.37 8.29 1dkqA1 LEU 246 HA 0.03 0.03 0.49 -0.75 4.35 4.14 1dkqA1 LEU 246 HB2 0.08 0.12 0.21 -0.04 1.64 2.01 1dkqA1 LEU 246 HB3 0.16 -0.08 0.02 -0.04 1.64 1.70 1dkqA1 LEU 246 HG -0.06 0.03 0.04 -0.04 1.64 1.61 1dkqA1 LEU 246 HD13 -0.29 -0.01 -0.09 -0.04 0.93 0.50 1dkqA1 LEU 246 HD23 0.08 0.00 -0.08 -0.04 0.89 0.84 1dkqA1 LEU 247 H 0.17 0.69 0.02 -0.55 8.37 8.70 1dkqA1 LEU 247 HA 0.14 -0.03 0.41 -0.75 4.35 4.11 1dkqA1 LEU 247 HB2 0.17 0.19 0.11 -0.04 1.64 2.06 1dkqA1 LEU 247 HB3 0.11 0.10 -0.12 -0.04 1.64 1.69 1dkqA1 LEU 247 HG 0.12 -0.08 -0.16 -0.04 1.64 1.49 1dkqA1 LEU 247 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.80 1dkqA1 LEU 247 HD23 0.38 0.01 -0.00 -0.04 0.89 1.24 1dkqA1 SER 248 H 0.05 0.49 -0.44 -0.55 8.46 8.01 1dkqA1 SER 248 HA 0.02 0.01 0.41 -0.75 4.49 4.18 1dkqA1 SER 248 HB2 -0.03 -0.06 0.09 -0.04 3.95 3.91 1dkqA1 SER 248 HB3 0.01 0.14 0.14 -0.04 3.93 4.18 1dkqA1 LEU 249 H -0.01 0.50 -0.39 -0.55 8.37 7.94 1dkqA1 LEU 249 HA -0.09 0.04 0.43 -0.75 4.35 3.97 1dkqA1 LEU 249 HB2 -0.07 0.38 0.15 -0.04 1.64 2.05 1dkqA1 LEU 249 HB3 -0.06 -0.06 -0.23 -0.04 1.64 1.25 1dkqA1 LEU 249 HG -0.75 -0.07 -0.02 -0.04 1.64 0.75 1dkqA1 LEU 249 HD13 -0.52 0.01 -0.02 -0.04 0.93 0.36 1dkqA1 LEU 249 HD23 -0.37 0.00 -0.10 -0.04 0.89 0.38 1dkqA1 HIS 250 H 0.15 0.34 -0.20 -0.55 8.41 8.14 1dkqA1 HIS 250 HA 0.09 -0.02 0.60 -0.75 4.63 4.55 1dkqA1 HIS 250 HB2 0.03 0.01 0.18 -0.04 3.26 3.43 1dkqA1 HIS 250 HB3 -0.00 0.21 0.25 -0.04 3.20 3.61 1dkqA1 HIS 250 HD2 -0.20 -0.05 -0.08 -0.04 6.97 6.60 1dkqA1 HIS 250 HE1 0.06 -0.04 -0.03 -0.04 7.75 7.69 1dkqA1 ASN 251 H 0.08 0.59 0.07 -0.55 8.53 8.72 1dkqA1 ASN 251 HA -0.08 -0.02 0.41 -0.75 4.76 4.32 1dkqA1 ASN 251 HB2 0.01 0.10 0.13 -0.04 2.88 3.07 1dkqA1 ASN 251 HB3 -0.02 0.01 0.08 -0.04 2.79 2.83 1dkqA1 ASN 251 HD21 0.03 0.48 0.21 -0.04 7.03 7.71 1dkqA1 ASN 251 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71 1dkqA1 ALA 252 H 0.07 0.41 -0.46 -0.55 8.40 7.86 1dkqA1 ALA 252 HA 0.19 0.07 0.43 -0.75 4.34 4.28 1dkqA1 ALA 252 HB3 0.14 0.05 0.08 -0.04 1.41 1.64 1dkqA1 GLN 253 H 0.15 0.41 -0.19 -0.55 8.47 8.30 1dkqA1 GLN 253 HA 0.12 0.04 0.48 -0.75 4.36 4.25 1dkqA1 GLN 253 HB2 0.13 0.04 0.07 -0.04 2.15 2.35 1dkqA1 GLN 253 HB3 0.15 0.13 0.17 -0.04 2.02 2.43 1dkqA1 GLN 253 HG2 -0.04 -0.00 -0.34 -0.04 2.40 1.97 1dkqA1 GLN 253 HG3 -0.00 -0.07 -0.00 -0.04 2.39 2.27 1dkqA1 GLN 253 HE21 0.08 -0.01 0.02 -0.04 6.97 7.02 1dkqA1 GLN 253 HE22 0.11 0.04 -0.04 -0.04 7.69 7.76 1dkqA1 PHE 254 H 0.29 0.46 -0.16 -0.55 8.34 8.38 1dkqA1 PHE 254 HA -0.06 -0.02 0.43 -0.75 4.62 4.22 1dkqA1 PHE 254 HB2 -0.11 0.11 0.10 -0.04 3.15 3.21 1dkqA1 PHE 254 HB3 -0.06 0.02 -0.07 -0.04 3.06 2.92 1dkqA1 PHE 254 HD2 -0.16 0.07 -0.05 -0.04 7.28 7.09 1dkqA1 PHE 254 HE2 -0.03 -0.07 -0.27 -0.04 7.38 6.97 1dkqA1 PHE 254 HZ 0.06 -0.06 -0.05 -0.04 7.32 7.23 1dkqA1 TYR 255 H 0.26 0.45 -0.35 -0.55 8.29 8.09 1dkqA1 TYR 255 HA -0.00 0.03 0.37 -0.75 4.56 4.20 1dkqA1 TYR 255 HB2 0.03 0.04 0.11 -0.04 3.06 3.20 1dkqA1 TYR 255 HB3 0.12 0.17 0.17 -0.04 2.98 3.40 1dkqA1 TYR 255 HD2 0.07 0.00 -0.06 -0.04 7.15 7.12 1dkqA1 TYR 255 HE2 0.06 0.11 -0.03 -0.04 6.85 6.95 1dkqA1 LEU 256 H 0.09 0.32 -0.29 -0.55 8.37 7.94 1dkqA1 LEU 256 HA -0.30 0.11 0.47 -0.75 4.35 3.87 1dkqA1 LEU 256 HB2 -0.10 0.14 0.17 -0.04 1.64 1.81 1dkqA1 LEU 256 HB3 -0.17 -0.06 -0.06 -0.04 1.64 1.31 1dkqA1 LEU 256 HG -0.33 -0.04 -0.07 -0.04 1.64 1.16 1dkqA1 LEU 256 HD13 -0.24 0.02 -0.16 -0.04 0.93 0.51 1dkqA1 LEU 256 HD23 -0.89 -0.01 -0.06 -0.04 0.89 -0.11 1dkqA1 LEU 257 H -0.12 0.57 0.02 -0.55 8.37 8.30 1dkqA1 LEU 257 HA -0.14 0.17 0.74 -0.75 4.35 4.36 1dkqA1 LEU 257 HB2 -0.22 0.02 -0.01 -0.04 1.64 1.39 1dkqA1 LEU 257 HB3 -0.15 -0.00 -0.02 -0.04 1.64 1.43 1dkqA1 LEU 257 HG -0.10 0.07 -0.03 -0.04 1.64 1.53 1dkqA1 LEU 257 HD13 -0.10 -0.01 -0.07 -0.04 0.93 0.71 1dkqA1 LEU 257 HD23 -0.10 -0.00 -0.28 -0.04 0.89 0.47 1dkqA1 GLN 258 H -0.15 0.47 0.00 -0.55 8.47 8.24 1dkqA1 GLN 258 HA -0.13 0.22 0.99 -0.75 4.36 4.69 1dkqA1 GLN 258 HB2 -0.12 0.09 0.06 -0.04 2.15 2.13 1dkqA1 GLN 258 HB3 -0.07 0.00 0.00 -0.04 2.02 1.91 1dkqA1 GLN 258 HG2 -0.63 -0.06 -0.12 -0.04 2.40 1.54 1dkqA1 GLN 258 HG3 -0.77 -0.10 -0.03 -0.04 2.39 1.45 1dkqA1 GLN 258 HE21 -0.18 0.02 -0.06 -0.04 6.97 6.72 1dkqA1 GLN 258 HE22 -0.35 -0.06 -0.13 -0.04 7.69 7.11 1dkqA1 ARG 259 H -0.11 0.31 0.01 -0.55 8.46 8.12 1dkqA1 ARG 259 HA -0.05 0.21 0.69 -0.75 4.34 4.43 1dkqA1 ARG 259 HB2 -0.15 0.16 0.16 -0.04 1.90 2.03 1dkqA1 ARG 259 HB3 -0.10 -0.01 0.02 -0.04 1.80 1.66 1dkqA1 ARG 259 HG2 -0.06 0.14 -0.03 -0.04 1.67 1.69 1dkqA1 ARG 259 HG3 0.01 -0.07 -0.17 -0.04 1.67 1.39 1dkqA1 ARG 259 HD2 -0.17 -0.04 -0.05 -0.04 3.22 2.92 1dkqA1 ARG 259 HD3 0.06 -0.04 -0.03 -0.04 3.22 3.17 1dkqA1 THR 260 H -0.18 0.10 -0.26 -0.55 8.28 7.38 1dkqA1 THR 260 HA -0.17 0.13 0.37 -0.75 4.39 3.97 1dkqA1 THR 260 HB -0.13 -0.07 -0.01 -0.04 4.32 4.06 1dkqA1 THR 260 HG23 -0.11 -0.08 -0.14 -0.04 1.22 0.86 1dkqA1 PRO 261 HA -0.04 0.07 0.34 -0.51 4.44 4.31 1dkqA1 PRO 261 HB2 -0.04 -0.06 0.06 -0.04 2.28 2.20 1dkqA1 PRO 261 HB3 -0.03 0.13 0.07 -0.04 2.02 2.16 1dkqA1 PRO 261 HG2 -0.04 0.02 0.10 -0.04 2.03 2.07 1dkqA1 PRO 261 HG3 -0.04 0.25 0.13 -0.04 2.03 2.33 1dkqA1 PRO 261 HD2 -0.08 0.01 0.19 -0.04 3.68 3.76 1dkqA1 PRO 261 HD3 -0.10 0.20 0.25 -0.04 3.65 3.96 1dkqA1 GLU 262 H -0.06 0.13 -0.22 -0.55 8.60 7.91 1dkqA1 GLU 262 HA -0.04 0.11 0.33 -0.75 4.29 3.94 1dkqA1 GLU 262 HB2 -0.05 -0.00 -0.03 -0.04 2.09 1.96 1dkqA1 GLU 262 HB3 -0.04 -0.06 -0.03 -0.04 1.99 1.81 1dkqA1 GLU 262 HG2 -0.03 0.02 -0.11 -0.04 2.34 2.17 1dkqA1 GLU 262 HG3 -0.03 0.04 -0.02 -0.04 2.34 2.29 1dkqA1 VAL 263 H -0.06 0.36 -0.60 -0.55 8.24 7.40 1dkqA1 VAL 263 HA -0.04 0.12 0.87 -0.75 4.13 4.32 1dkqA1 VAL 263 HB -0.08 0.13 -0.02 -0.04 2.12 2.11 1dkqA1 VAL 263 HG13 -0.06 0.03 -0.11 -0.04 0.97 0.78 1dkqA1 VAL 263 HG23 -0.07 -0.03 -0.12 -0.04 0.95 0.69 1dkqA1 ALA 264 H -0.05 0.67 -0.02 -0.55 8.40 8.45 1dkqA1 ALA 264 HA -0.02 -0.03 0.34 -0.75 4.34 3.88 1dkqA1 ALA 264 HB3 -0.02 0.11 -0.04 -0.04 1.41 1.42 1dkqA1 ARG 265 H -0.02 0.50 -0.08 -0.55 8.46 8.30 1dkqA1 ARG 265 HA -0.01 0.05 0.36 -0.75 4.34 3.98 1dkqA1 ARG 265 HB2 -0.02 -0.02 0.06 -0.04 1.90 1.88 1dkqA1 ARG 265 HB3 -0.02 0.18 -0.01 -0.04 1.80 1.91 1dkqA1 ARG 265 HG2 -0.01 -0.08 0.09 -0.04 1.67 1.63 1dkqA1 ARG 265 HG3 -0.02 -0.05 0.10 -0.04 1.67 1.66 1dkqA1 ARG 265 HD2 -0.02 0.63 0.20 -0.04 3.22 3.98 1dkqA1 ARG 265 HD3 -0.02 -0.02 0.11 -0.04 3.22 3.25 1dkqA1 SER 266 H -0.03 0.20 -0.34 -0.55 8.46 7.75 1dkqA1 SER 266 HA -0.02 0.04 0.48 -0.75 4.49 4.23 1dkqA1 SER 266 HB2 -0.02 0.10 0.03 -0.04 3.95 4.01 1dkqA1 SER 266 HB3 -0.02 -0.04 -0.12 -0.04 3.93 3.70 1dkqA1 ARG 267 H -0.02 0.54 -0.09 -0.55 8.46 8.34 1dkqA1 ARG 267 HA -0.01 -0.07 0.41 -0.75 4.34 3.92 1dkqA1 ARG 267 HB2 -0.02 0.11 0.06 -0.04 1.90 2.01 1dkqA1 ARG 267 HB3 -0.01 0.08 0.01 -0.04 1.80 1.84 1dkqA1 ARG 267 HG2 0.02 0.03 -0.00 -0.04 1.67 1.67 1dkqA1 ARG 267 HG3 -0.00 -0.16 0.11 -0.04 1.67 1.57 1dkqA1 ARG 267 HD2 -0.04 0.01 -0.01 -0.04 3.22 3.14 1dkqA1 ARG 267 HD3 -0.03 0.05 -0.03 -0.04 3.22 3.17 1dkqA1 ALA 268 H -0.01 0.60 -0.28 -0.55 8.40 8.16 1dkqA1 ALA 268 HA -0.01 0.10 0.75 -0.75 4.34 4.43 1dkqA1 ALA 268 HB3 0.02 -0.01 -0.11 -0.04 1.41 1.28 1dkqA1 THR 269 H -0.02 0.36 -0.38 -0.55 8.28 7.69 1dkqA1 THR 269 HA -0.04 0.01 0.35 -0.75 4.39 3.95 1dkqA1 THR 269 HB -0.03 0.23 0.10 -0.04 4.32 4.58 1dkqA1 THR 269 HG23 -0.04 0.02 -0.34 -0.04 1.22 0.82 1dkqA1 PRO 270 HA -0.05 -0.01 0.48 -0.51 4.44 4.35 1dkqA1 PRO 270 HB2 -0.09 0.22 0.13 -0.04 2.28 2.50 1dkqA1 PRO 270 HB3 -0.05 -0.13 0.06 -0.04 2.02 1.87 1dkqA1 PRO 270 HG2 -0.03 0.09 0.05 -0.04 2.03 2.10 1dkqA1 PRO 270 HG3 -0.03 0.19 0.08 -0.04 2.03 2.23 1dkqA1 PRO 270 HD2 -0.04 0.20 -0.06 -0.04 3.68 3.74 1dkqA1 PRO 270 HD3 -0.03 0.22 0.09 -0.04 3.65 3.89 1dkqA1 LEU 271 H -0.09 0.27 -0.35 -0.55 8.37 7.66 1dkqA1 LEU 271 HA -0.15 -0.00 0.45 -0.75 4.35 3.90 1dkqA1 LEU 271 HB2 -0.06 0.14 0.09 -0.04 1.64 1.76 1dkqA1 LEU 271 HB3 -0.08 -0.03 -0.05 -0.04 1.64 1.44 1dkqA1 LEU 271 HG -0.25 0.20 -0.01 -0.04 1.64 1.55 1dkqA1 LEU 271 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.81 1dkqA1 LEU 271 HD23 -0.30 -0.03 -0.09 -0.04 0.89 0.43 1dkqA1 LEU 272 H -0.07 0.63 -0.09 -0.55 8.37 8.30 1dkqA1 LEU 272 HA -0.11 0.00 0.39 -0.75 4.35 3.88 1dkqA1 LEU 272 HB2 -0.07 0.10 0.12 -0.04 1.64 1.76 1dkqA1 LEU 272 HB3 -0.10 -0.04 -0.06 -0.04 1.64 1.40 1dkqA1 LEU 272 HG -0.03 0.12 -0.07 -0.04 1.64 1.62 1dkqA1 LEU 272 HD13 -0.04 -0.00 -0.20 -0.04 0.93 0.65 1dkqA1 LEU 272 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.72 1dkqA1 ASP 273 H -0.07 0.54 -0.22 -0.55 8.40 8.10 1dkqA1 ASP 273 HA -0.08 0.03 0.38 -0.75 4.63 4.22 1dkqA1 ASP 273 HB2 -0.05 0.10 0.14 -0.04 2.71 2.86 1dkqA1 ASP 273 HB3 -0.05 -0.04 -0.02 -0.04 2.70 2.54 1dkqA1 LEU 274 H -0.08 0.47 -0.16 -0.55 8.37 8.06 1dkqA1 LEU 274 HA -0.04 0.01 0.35 -0.75 4.35 3.92 1dkqA1 LEU 274 HB2 -0.07 0.11 0.13 -0.04 1.64 1.76 1dkqA1 LEU 274 HB3 -0.10 0.07 0.01 -0.04 1.64 1.57 1dkqA1 LEU 274 HG -0.01 -0.06 -0.05 -0.04 1.64 1.48 1dkqA1 LEU 274 HD13 -0.14 -0.01 -0.13 -0.04 0.93 0.61 1dkqA1 LEU 274 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.71 1dkqA1 ILE 275 H -0.12 0.68 -0.15 -0.55 8.25 8.10 1dkqA1 ILE 275 HA -0.13 0.01 0.31 -0.75 4.18 3.61 1dkqA1 ILE 275 HB -0.24 0.07 0.08 -0.04 1.89 1.77 1dkqA1 ILE 275 HG12 -0.26 -0.05 -0.08 -0.04 1.49 1.06 1dkqA1 ILE 275 HG13 -0.17 0.12 0.03 -0.04 1.21 1.14 1dkqA1 ILE 275 HG23 -0.72 -0.01 -0.18 -0.04 0.93 -0.02 1dkqA1 ILE 275 HD13 -0.34 -0.03 -0.15 -0.04 0.88 0.32 1dkqA1 LYS 276 H -0.09 0.55 -0.26 -0.55 8.42 8.07 1dkqA1 LYS 276 HA 0.10 -0.00 0.30 -0.75 4.32 3.96 1dkqA1 LYS 276 HB2 -0.12 0.07 0.07 -0.04 1.87 1.85 1dkqA1 LYS 276 HB3 -0.08 0.07 0.09 -0.04 1.79 1.84 1dkqA1 LYS 276 HG2 -0.04 -0.00 -0.20 -0.04 1.46 1.18 1dkqA1 LYS 276 HG3 -0.08 -0.06 -0.04 -0.04 1.46 1.23 1dkqA1 LYS 276 HD2 -0.10 -0.04 -0.03 -0.04 1.69 1.48 1dkqA1 LYS 276 HD3 -0.13 -0.00 -0.07 -0.04 1.68 1.43 1dkqA1 LYS 276 HE2 -0.08 0.06 -0.06 -0.04 2.99 2.86 1dkqA1 LYS 276 HE3 -0.08 -0.01 -0.11 -0.04 2.99 2.75 1dkqA1 THR 277 H -0.04 0.56 -0.10 -0.55 8.28 8.14 1dkqA1 THR 277 HA -0.08 0.05 0.39 -0.75 4.39 3.99 1dkqA1 THR 277 HB -0.05 -0.01 0.07 -0.04 4.32 4.28 1dkqA1 THR 277 HG23 0.01 0.02 -0.06 -0.04 1.22 1.15 1dkqA1 ALA 278 H 0.00 0.49 -0.30 -0.55 8.40 8.04 1dkqA1 ALA 278 HA 0.06 -0.01 0.36 -0.75 4.34 4.00 1dkqA1 ALA 278 HB3 -0.01 -0.01 -0.00 -0.04 1.41 1.35 1dkqA1 LEU 279 H 0.03 0.32 -0.44 -0.55 8.37 7.74 1dkqA1 LEU 279 HA 0.02 0.12 0.65 -0.75 4.35 4.38 1dkqA1 LEU 279 HB2 0.09 0.08 -0.01 -0.04 1.64 1.75 1dkqA1 LEU 279 HB3 0.02 -0.14 -0.02 -0.04 1.64 1.46 1dkqA1 LEU 279 HG -0.02 0.09 -0.14 -0.04 1.64 1.53 1dkqA1 LEU 279 HD13 -0.08 -0.04 -0.18 -0.04 0.93 0.59 1dkqA1 LEU 279 HD23 0.01 -0.00 -0.27 -0.04 0.89 0.59 1dkqA1 THR 280 H 0.06 0.30 -0.38 -0.55 8.28 7.71 1dkqA1 THR 280 HA 0.04 0.04 0.71 -0.75 4.39 4.43 1dkqA1 THR 280 HB -0.08 0.04 0.09 -0.04 4.32 4.33 1dkqA1 THR 280 HG23 -0.04 -0.00 -0.13 -0.04 1.22 1.01 1dkqA1 PRO 281 HA 0.08 0.08 0.40 -0.51 4.44 4.48 1dkqA1 PRO 281 HB2 0.03 -0.06 0.07 -0.04 2.28 2.28 1dkqA1 PRO 281 HB3 0.02 0.02 0.04 -0.04 2.02 2.07 1dkqA1 PRO 281 HG2 0.01 -0.07 0.06 -0.04 2.03 1.99 1dkqA1 PRO 281 HG3 0.02 0.10 0.01 -0.04 2.03 2.12 1dkqA1 PRO 281 HD2 0.02 -0.03 0.20 -0.04 3.68 3.83 1dkqA1 PRO 281 HD3 0.03 0.35 0.32 -0.04 3.65 4.30 1dkqA1 HIS 282 H 0.00 0.32 0.24 -0.55 8.41 8.42 1dkqA1 HIS 282 HA -0.01 -0.03 0.29 -0.75 4.63 4.13 1dkqA1 HIS 282 HB2 -0.01 -0.07 0.12 -0.04 3.26 3.27 1dkqA1 HIS 282 HB3 -0.01 0.16 0.02 -0.04 3.20 3.33 1dkqA1 HIS 282 HD2 -0.01 -0.04 -0.11 -0.04 6.97 6.76 1dkqA1 HIS 282 HE1 -0.01 0.25 -0.06 -0.04 7.75 7.89 1dkqA1 PRO 283 HA -0.06 0.08 0.51 -0.51 4.44 4.45 1dkqA1 PRO 283 HB2 -0.01 0.07 0.04 -0.04 2.28 2.34 1dkqA1 PRO 283 HB3 -0.01 -0.05 0.12 -0.04 2.02 2.04 1dkqA1 PRO 283 HG2 0.06 0.05 0.11 -0.04 2.03 2.21 1dkqA1 PRO 283 HG3 0.03 -0.03 0.08 -0.04 2.03 2.07 1dkqA1 PRO 283 HD2 0.16 0.10 0.20 -0.04 3.68 4.10 1dkqA1 PRO 283 HD3 0.05 0.06 0.15 -0.04 3.65 3.87 1dkqA1 PRO 284 HA -0.18 0.33 0.27 -0.51 4.44 4.35 1dkqA1 PRO 284 HB2 -0.06 -0.13 0.00 -0.04 2.28 2.06 1dkqA1 PRO 284 HB3 -0.08 0.09 -0.09 -0.04 2.02 1.90 1dkqA1 PRO 284 HG2 -0.06 -0.06 0.05 -0.04 2.03 1.91 1dkqA1 PRO 284 HG3 -0.11 0.17 0.06 -0.04 2.03 2.11 1dkqA1 PRO 284 HD2 -0.06 -0.04 0.20 -0.04 3.68 3.74 1dkqA1 PRO 284 HD3 -0.09 0.17 0.28 -0.04 3.65 3.97 1dkqA1 GLN 285 H -0.07 0.51 0.25 -0.55 8.47 8.61 1dkqA1 GLN 285 HA -0.03 -0.02 0.56 -0.75 4.36 4.12 1dkqA1 GLN 285 HB2 -0.00 -0.03 0.02 -0.04 2.15 2.10 1dkqA1 GLN 285 HB3 -0.01 0.10 -0.06 -0.04 2.02 2.01 1dkqA1 GLN 285 HG2 -0.02 0.25 -0.02 -0.04 2.40 2.57 1dkqA1 GLN 285 HG3 0.02 -0.08 -0.05 -0.04 2.39 2.23 1dkqA1 GLN 285 HE21 0.07 -0.10 -0.04 -0.04 6.97 6.86 1dkqA1 GLN 285 HE22 0.15 0.06 -0.06 -0.04 7.69 7.80 1dkqA1 LYS 286 H -0.01 0.08 0.10 -0.55 8.42 8.03 1dkqA1 LYS 286 HA -0.02 0.11 0.18 -0.75 4.32 3.84 1dkqA1 LYS 286 HB2 -0.01 -0.01 0.02 -0.04 1.87 1.83 1dkqA1 LYS 286 HB3 -0.01 -0.05 0.06 -0.04 1.79 1.75 1dkqA1 LYS 286 HG2 -0.01 0.00 -0.24 -0.04 1.46 1.17 1dkqA1 LYS 286 HG3 -0.02 0.13 -0.32 -0.04 1.46 1.21 1dkqA1 LYS 286 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.61 1dkqA1 LYS 286 HD3 -0.00 -0.05 -0.04 -0.04 1.68 1.54 1dkqA1 LYS 286 HE2 -0.00 -0.06 -0.01 -0.04 2.99 2.87 1dkqA1 LYS 286 HE3 0.00 0.19 0.05 -0.04 2.99 3.18 1dkqA1 GLN 287 H -0.01 0.55 0.03 -0.55 8.47 8.49 1dkqA1 GLN 287 HA -0.01 0.09 0.58 -0.75 4.36 4.26 1dkqA1 GLN 287 HB2 0.01 -0.16 0.17 -0.04 2.15 2.13 1dkqA1 GLN 287 HB3 0.01 0.15 -0.20 -0.04 2.02 1.94 1dkqA1 GLN 287 HG2 0.01 0.36 0.12 -0.04 2.40 2.85 1dkqA1 GLN 287 HG3 0.03 -0.20 0.09 -0.04 2.39 2.26 1dkqA1 GLN 287 HE21 0.06 0.09 0.01 -0.04 6.97 7.09 1dkqA1 GLN 287 HE22 0.01 0.69 0.14 -0.04 7.69 8.48 1dkqA1 ALA 288 H 0.02 0.19 0.11 -0.55 8.40 8.17 1dkqA1 ALA 288 HA -0.08 -0.01 0.42 -0.75 4.34 3.91 1dkqA1 ALA 288 HB3 0.06 0.03 0.06 -0.04 1.41 1.52 1dkqA1 TYR 289 H -0.29 0.10 0.18 -0.55 8.29 7.73 1dkqA1 TYR 289 HA 0.02 0.02 0.30 -0.75 4.56 4.14 1dkqA1 TYR 289 HB2 -0.06 0.24 -0.05 -0.04 3.06 3.16 1dkqA1 TYR 289 HB3 0.04 -0.00 0.06 -0.04 2.98 3.03 1dkqA1 TYR 289 HD2 0.04 0.06 -0.47 -0.04 7.15 6.74 1dkqA1 TYR 289 HE2 0.05 -0.04 -0.13 -0.04 6.85 6.69 1dkqA1 GLY 290 H -0.01 0.43 -0.40 -0.55 8.43 7.90 1dkqA1 GLY 290 HA2 -0.02 0.03 0.23 -0.51 4.01 3.74 1dkqA1 GLY 290 HA3 -0.01 0.02 0.43 -0.51 4.01 3.94 1dkqA1 VAL 291 H -0.04 0.42 -0.46 -0.55 8.24 7.60 1dkqA1 VAL 291 HA -0.20 0.13 0.69 -0.75 4.13 3.99 1dkqA1 VAL 291 HB -0.04 0.10 -0.05 -0.04 2.12 2.09 1dkqA1 VAL 291 HG13 -0.05 -0.01 -0.29 -0.04 0.97 0.59 1dkqA1 VAL 291 HG23 -0.38 0.00 -0.16 -0.04 0.95 0.37 1dkqA1 THR 292 H -0.05 0.18 0.09 -0.55 8.28 7.95 1dkqA1 THR 292 HA -0.03 0.27 0.66 -0.75 4.39 4.54 1dkqA1 THR 292 HB -0.02 0.02 0.05 -0.04 4.32 4.33 1dkqA1 THR 292 HG23 -0.04 0.01 -0.34 -0.04 1.22 0.81 1dkqA1 LEU 293 H -0.03 0.49 0.22 -0.55 8.37 8.51 1dkqA1 LEU 293 HA -0.04 0.13 0.52 -0.75 4.35 4.21 1dkqA1 LEU 293 HB2 0.03 -0.02 -0.07 -0.04 1.64 1.53 1dkqA1 LEU 293 HB3 0.02 0.07 -0.06 -0.04 1.64 1.63 1dkqA1 LEU 293 HG -0.01 -0.09 -0.63 -0.04 1.64 0.88 1dkqA1 LEU 293 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.73 1dkqA1 LEU 293 HD23 -0.01 0.06 -0.15 -0.04 0.89 0.75 1dkqA1 PRO 294 HA -0.03 0.03 0.35 -0.51 4.44 4.28 1dkqA1 PRO 294 HB2 -0.07 -0.02 -0.05 -0.04 2.28 2.09 1dkqA1 PRO 294 HB3 -0.00 0.21 0.03 -0.04 2.02 2.23 1dkqA1 PRO 294 HG2 -0.20 -0.23 0.16 -0.04 2.03 1.71 1dkqA1 PRO 294 HG3 -0.21 0.24 0.02 -0.04 2.03 2.04 1dkqA1 PRO 294 HD2 -0.31 0.05 0.16 -0.04 3.68 3.53 1dkqA1 PRO 294 HD3 -1.02 0.14 0.20 -0.04 3.65 2.93 1dkqA1 THR 295 H -0.02 0.35 0.20 -0.55 8.28 8.27 1dkqA1 THR 295 HA -0.03 0.08 0.51 -0.75 4.39 4.19 1dkqA1 THR 295 HB -0.02 0.20 -0.11 -0.04 4.32 4.35 1dkqA1 THR 295 HG23 0.00 -0.06 -0.18 -0.04 1.22 0.94 1dkqA1 SER 296 H -0.01 0.19 0.27 -0.55 8.46 8.36 1dkqA1 SER 296 HA -0.04 0.21 0.70 -0.75 4.49 4.61 1dkqA1 SER 296 HB2 -0.01 0.12 0.26 -0.04 3.95 4.28 1dkqA1 SER 296 HB3 -0.03 -0.05 0.00 -0.04 3.93 3.81 1dkqA1 VAL 297 H 0.01 0.55 0.31 -0.55 8.24 8.57 1dkqA1 VAL 297 HA 0.02 0.36 1.15 -0.75 4.13 4.91 1dkqA1 VAL 297 HB 0.07 -0.07 0.08 -0.04 2.12 2.17 1dkqA1 VAL 297 HG13 0.13 -0.02 -0.17 -0.04 0.97 0.88 1dkqA1 VAL 297 HG23 0.01 0.00 -0.25 -0.04 0.95 0.68 1dkqA1 LEU 298 H 0.04 0.60 0.34 -0.55 8.37 8.80 1dkqA1 LEU 298 HA 0.06 0.26 0.97 -0.75 4.35 4.88 1dkqA1 LEU 298 HB2 0.01 0.05 -0.09 -0.04 1.64 1.57 1dkqA1 LEU 298 HB3 0.00 -0.00 0.17 -0.04 1.64 1.77 1dkqA1 LEU 298 HG -0.04 -0.06 -0.35 -0.04 1.64 1.15 1dkqA1 LEU 298 HD13 -0.01 0.03 -0.15 -0.04 0.93 0.75 1dkqA1 LEU 298 HD23 -0.04 -0.01 -0.15 -0.04 0.89 0.65 1dkqA1 PHE 299 H 0.14 0.70 0.35 -0.55 8.34 8.98 1dkqA1 PHE 299 HA -0.16 0.15 1.02 -0.75 4.62 4.88 1dkqA1 PHE 299 HB2 -0.23 0.02 -0.07 -0.04 3.15 2.83 1dkqA1 PHE 299 HB3 -0.11 -0.02 0.16 -0.04 3.06 3.06 1dkqA1 PHE 299 HD2 -0.57 -0.03 -0.16 -0.04 7.28 6.48 1dkqA1 PHE 299 HE2 -0.40 -0.03 -0.23 -0.04 7.38 6.67 1dkqA1 PHE 299 HZ -0.19 0.01 -0.18 -0.04 7.32 6.92 1dkqA1 ILE 300 H -0.57 0.83 0.35 -0.55 8.25 8.32 1dkqA1 ILE 300 HA -0.11 0.30 1.07 -0.75 4.18 4.68 1dkqA1 ILE 300 HB -0.17 -0.01 0.21 -0.04 1.89 1.88 1dkqA1 ILE 300 HG12 -0.13 -0.00 -0.19 -0.04 1.49 1.13 1dkqA1 ILE 300 HG13 -0.12 -0.01 -0.40 -0.04 1.21 0.63 1dkqA1 ILE 300 HG23 -0.02 -0.03 -0.23 -0.04 0.93 0.60 1dkqA1 ILE 300 HD13 -0.12 -0.00 -0.17 -0.04 0.88 0.54 1dkqA1 ALA 301 H -0.05 0.75 0.38 -0.55 8.40 8.93 1dkqA1 ALA 301 HA -0.22 0.19 0.72 -0.75 4.34 4.28 1dkqA1 ALA 301 HB3 0.02 -0.05 0.14 -0.04 1.41 1.48 1dkqA1 GLY 302 H -0.11 0.94 0.26 -0.55 8.43 8.98 1dkqA1 GLY 302 HA2 -0.42 0.06 0.91 -0.51 4.01 4.05 1dkqA1 GLY 302 HA3 0.16 -0.01 0.33 -0.51 4.01 3.98 1dkqA1 HIS 303 H 0.17 0.16 0.19 -0.55 8.41 8.39 1dkqA1 HIS 303 HA 0.05 0.18 1.04 -0.75 4.63 5.15 1dkqA1 HIS 303 HB2 0.10 -0.05 0.07 -0.04 3.26 3.35 1dkqA1 HIS 303 HB3 0.08 -0.05 0.18 -0.04 3.20 3.37 1dkqA1 HIS 303 HD2 0.06 0.08 0.03 -0.04 6.97 7.09 1dkqA1 HIS 303 HE1 -0.10 -0.05 -0.02 -0.04 7.75 7.54 1dkqA1 ASP 304 H 0.24 0.19 0.18 -0.55 8.40 8.47 1dkqA1 ASP 304 HA 0.19 0.18 0.44 -0.75 4.63 4.69 1dkqA1 ASP 304 HB2 0.09 0.02 0.06 -0.04 2.71 2.84 1dkqA1 ASP 304 HB3 0.12 0.21 0.12 -0.04 2.70 3.11 1dkqA1 THR 305 H 0.29 0.08 -0.10 -0.55 8.28 8.00 1dkqA1 THR 305 HA 0.22 0.08 0.35 -0.75 4.39 4.29 1dkqA1 THR 305 HB -0.03 0.10 0.03 -0.04 4.32 4.37 1dkqA1 THR 305 HG23 -0.12 -0.01 0.03 -0.04 1.22 1.08 1dkqA1 ASN 306 H 0.22 0.04 -0.40 -0.55 8.53 7.84 1dkqA1 ASN 306 HA 0.12 0.14 0.42 -0.75 4.76 4.69 1dkqA1 ASN 306 HB2 0.18 0.15 0.13 -0.04 2.88 3.29 1dkqA1 ASN 306 HB3 0.13 0.08 -0.02 -0.04 2.79 2.94 1dkqA1 ASN 306 HD21 0.26 0.37 0.18 -0.04 7.03 7.80 1dkqA1 ASN 306 HD22 0.13 0.05 0.02 -0.04 7.74 7.90 1dkqA1 LEU 307 H 0.20 0.31 -0.16 -0.55 8.37 8.17 1dkqA1 LEU 307 HA 0.21 0.07 0.35 -0.75 4.35 4.23 1dkqA1 LEU 307 HB2 0.25 0.07 0.10 -0.04 1.64 2.02 1dkqA1 LEU 307 HB3 0.32 0.02 -0.07 -0.04 1.64 1.87 1dkqA1 LEU 307 HG 0.13 0.02 -0.10 -0.04 1.64 1.65 1dkqA1 LEU 307 HD13 0.10 0.02 -0.15 -0.04 0.93 0.86 1dkqA1 LEU 307 HD23 0.05 0.03 -0.12 -0.04 0.89 0.81 1dkqA1 ALA 308 H 0.26 0.46 -0.17 -0.55 8.40 8.41 1dkqA1 ALA 308 HA 0.14 0.06 0.37 -0.75 4.34 4.16 1dkqA1 ALA 308 HB3 0.25 -0.02 -0.04 -0.04 1.41 1.56 1dkqA1 ASN 309 H 0.12 0.63 -0.15 -0.55 8.53 8.58 1dkqA1 ASN 309 HA 0.02 0.27 0.49 -0.75 4.76 4.78 1dkqA1 ASN 309 HB2 0.07 0.04 0.09 -0.04 2.88 3.04 1dkqA1 ASN 309 HB3 0.03 0.02 0.01 -0.04 2.79 2.81 1dkqA1 ASN 309 HD21 -0.05 -0.17 0.06 -0.04 7.03 6.83 1dkqA1 ASN 309 HD22 -0.01 0.45 0.13 -0.04 7.74 8.27 1dkqA1 LEU 310 H 0.15 0.54 -0.24 -0.55 8.37 8.27 1dkqA1 LEU 310 HA 0.12 0.02 0.42 -0.75 4.35 4.16 1dkqA1 LEU 310 HB2 0.23 0.10 0.12 -0.04 1.64 2.05 1dkqA1 LEU 310 HB3 0.28 -0.04 -0.05 -0.04 1.64 1.79 1dkqA1 LEU 310 HG 0.10 0.01 0.01 -0.04 1.64 1.71 1dkqA1 LEU 310 HD13 0.15 -0.02 -0.12 -0.04 0.93 0.89 1dkqA1 LEU 310 HD23 0.07 -0.02 -0.10 -0.04 0.89 0.81 1dkqA1 GLY 311 H 0.24 0.49 -0.22 -0.55 8.43 8.40 1dkqA1 GLY 311 HA2 0.32 -0.04 0.40 -0.51 4.01 4.19 1dkqA1 GLY 311 HA3 0.10 0.10 0.32 -0.51 4.01 4.02 1dkqA1 GLY 312 H 0.04 0.55 -0.14 -0.55 8.43 8.33 1dkqA1 GLY 312 HA2 -0.02 -0.01 0.45 -0.51 4.01 3.92 1dkqA1 GLY 312 HA3 -0.02 0.17 0.37 -0.51 4.01 4.02 1dkqA1 ALA 313 H 0.05 0.60 -0.16 -0.55 8.40 8.34 1dkqA1 ALA 313 HA 0.01 0.01 0.44 -0.75 4.34 4.04 1dkqA1 ALA 313 HB3 0.02 -0.00 -0.08 -0.04 1.41 1.31 1dkqA1 LEU 314 H 0.10 0.50 -0.27 -0.55 8.37 8.16 1dkqA1 LEU 314 HA 0.07 0.13 0.60 -0.75 4.35 4.40 1dkqA1 LEU 314 HB2 0.20 0.30 0.05 -0.04 1.64 2.15 1dkqA1 LEU 314 HB3 0.20 -0.10 -0.03 -0.04 1.64 1.67 1dkqA1 LEU 314 HG 0.30 -0.07 -0.07 -0.04 1.64 1.76 1dkqA1 LEU 314 HD13 0.02 -0.01 -0.20 -0.04 0.93 0.69 1dkqA1 LEU 314 HD23 0.29 -0.00 -0.08 -0.04 0.89 1.06 1dkqA1 GLU 315 H 0.06 0.26 -0.52 -0.55 8.60 7.86 1dkqA1 GLU 315 HA 0.04 0.06 0.29 -0.75 4.29 3.93 1dkqA1 GLU 315 HB2 0.06 0.02 -0.00 -0.04 2.09 2.13 1dkqA1 GLU 315 HB3 0.05 -0.09 0.18 -0.04 1.99 2.09 1dkqA1 GLU 315 HG2 0.02 0.09 -0.00 -0.04 2.34 2.41 1dkqA1 GLU 315 HG3 0.03 0.10 -0.28 -0.04 2.34 2.15 1dkqA1 LEU 316 H 0.12 0.73 0.06 -0.55 8.37 8.74 1dkqA1 LEU 316 HA 0.18 0.17 0.83 -0.75 4.35 4.78 1dkqA1 LEU 316 HB2 0.43 -0.05 0.08 -0.04 1.64 2.05 1dkqA1 LEU 316 HB3 0.45 -0.03 -0.11 -0.04 1.64 1.92 1dkqA1 LEU 316 HG 0.21 0.05 -0.34 -0.04 1.64 1.52 1dkqA1 LEU 316 HD13 0.21 -0.01 -0.18 -0.04 0.93 0.92 1dkqA1 LEU 316 HD23 0.16 0.03 -0.24 -0.04 0.89 0.79 1dkqA1 ASN 317 H 0.14 0.25 0.15 -0.55 8.53 8.52 1dkqA1 ASN 317 HA -0.30 0.15 0.84 -0.75 4.76 4.70 1dkqA1 ASN 317 HB2 0.02 0.01 0.05 -0.04 2.88 2.92 1dkqA1 ASN 317 HB3 -0.05 -0.02 -0.05 -0.04 2.79 2.63 1dkqA1 ASN 317 HD21 0.01 0.01 -0.17 -0.04 7.03 6.84 1dkqA1 ASN 317 HD22 0.03 0.06 -0.18 -0.04 7.74 7.60 1dkqA1 TRP 318 H -0.50 0.25 0.15 -0.55 7.97 7.33 1dkqA1 TRP 318 HA -0.01 0.11 0.54 -0.75 4.62 4.50 1dkqA1 TRP 318 HB2 -0.04 0.02 0.00 -0.04 3.23 3.17 1dkqA1 TRP 318 HB3 -0.01 0.12 -0.32 -0.04 3.23 2.97 1dkqA1 TRP 318 HD1 -0.12 -0.08 -0.48 -0.04 7.22 6.49 1dkqA1 TRP 318 HE1 -0.07 0.63 0.01 -0.04 10.20 10.74 1dkqA1 TRP 318 HE3 0.00 -0.03 -0.58 -0.04 7.59 6.95 1dkqA1 TRP 318 HZ2 0.02 -0.06 -0.19 -0.04 7.44 7.16 1dkqA1 TRP 318 HZ3 0.03 -0.00 -0.15 -0.04 7.13 6.96 1dkqA1 TRP 318 HH2 0.04 0.10 -0.10 -0.04 7.19 7.20 1dkqA1 THR 319 H 0.20 0.39 0.19 -0.55 8.28 8.52 1dkqA1 THR 319 HA 0.05 0.11 0.64 -0.75 4.39 4.45 1dkqA1 THR 319 HB 0.01 0.04 -0.12 -0.04 4.32 4.20 1dkqA1 THR 319 HG23 0.04 -0.00 -0.08 -0.04 1.22 1.14 1dkqA1 LEU 320 H -0.04 0.21 -0.02 -0.55 8.37 7.97 1dkqA1 LEU 320 HA -0.18 0.27 0.94 -0.75 4.35 4.63 1dkqA1 LEU 320 HB2 -0.54 0.05 0.07 -0.04 1.64 1.18 1dkqA1 LEU 320 HB3 -2.24 0.03 -0.12 -0.04 1.64 -0.73 1dkqA1 LEU 320 HG -0.02 -0.12 -0.24 -0.04 1.64 1.22 1dkqA1 LEU 320 HD13 -0.43 0.09 -0.13 -0.04 0.93 0.41 1dkqA1 LEU 320 HD23 -0.48 0.05 -0.30 -0.04 0.89 0.12 1dkqA1 PRO 321 HA 0.04 -0.07 0.38 -0.51 4.44 4.29 1dkqA1 PRO 321 HB2 0.07 0.03 0.01 -0.04 2.28 2.35 1dkqA1 PRO 321 HB3 0.06 0.03 0.07 -0.04 2.02 2.13 1dkqA1 PRO 321 HG2 0.22 0.02 0.09 -0.04 2.03 2.32 1dkqA1 PRO 321 HG3 0.10 0.08 0.07 -0.04 2.03 2.24 1dkqA1 PRO 321 HD2 0.15 0.15 0.20 -0.04 3.68 4.13 1dkqA1 PRO 321 HD3 0.07 0.16 0.05 -0.04 3.65 3.89 1dkqA1 GLY 322 H 0.04 0.11 0.14 -0.55 8.43 8.17 1dkqA1 GLY 322 HA2 0.03 -0.03 0.37 -0.51 4.01 3.87 1dkqA1 GLY 322 HA3 0.08 0.16 0.70 -0.51 4.01 4.44 1dkqA1 GLN 323 H 0.04 0.79 -0.21 -0.55 8.47 8.54 1dkqA1 GLN 323 HA -0.00 0.04 0.94 -0.75 4.36 4.58 1dkqA1 GLN 323 HB2 0.24 -0.01 -0.16 -0.04 2.15 2.17 1dkqA1 GLN 323 HB3 -0.19 0.08 0.01 -0.04 2.02 1.88 1dkqA1 GLN 323 HG2 0.04 0.08 -0.05 -0.04 2.40 2.43 1dkqA1 GLN 323 HG3 -0.06 0.23 -0.09 -0.04 2.39 2.43 1dkqA1 GLN 323 HE21 -0.00 -0.06 -0.06 -0.04 6.97 6.81 1dkqA1 GLN 323 HE22 0.12 0.48 -0.01 -0.04 7.69 8.23 1dkqA1 PRO 324 HA 0.03 0.08 0.39 -0.51 4.44 4.43 1dkqA1 PRO 324 HB2 0.13 0.05 -0.08 -0.04 2.28 2.34 1dkqA1 PRO 324 HB3 0.12 -0.05 -0.11 -0.04 2.02 1.94 1dkqA1 PRO 324 HG2 0.02 0.03 0.02 -0.04 2.03 2.06 1dkqA1 PRO 324 HG3 0.04 0.02 -0.02 -0.04 2.03 2.03 1dkqA1 PRO 324 HD2 -0.08 0.12 0.25 -0.04 3.68 3.94 1dkqA1 PRO 324 HD3 -0.03 0.10 -0.01 -0.04 3.65 3.67 1dkqA1 ASP 325 H -0.00 0.11 -0.35 -0.55 8.40 7.61 1dkqA1 ASP 325 HA 0.05 0.07 0.66 -0.75 4.63 4.65 1dkqA1 ASP 325 HB2 -0.01 -0.00 0.00 -0.04 2.71 2.66 1dkqA1 ASP 325 HB3 -0.00 0.04 0.03 -0.04 2.70 2.73 1dkqA1 ASN 326 H 0.02 0.14 0.07 -0.55 8.53 8.21 1dkqA1 ASN 326 HA 0.09 0.08 0.28 -0.75 4.76 4.45 1dkqA1 ASN 326 HB2 -0.04 -0.09 0.02 -0.04 2.88 2.73 1dkqA1 ASN 326 HB3 -0.07 0.07 -0.05 -0.04 2.79 2.70 1dkqA1 ASN 326 HD21 -0.08 0.01 0.04 -0.04 7.03 6.95 1dkqA1 ASN 326 HD22 -0.09 -0.04 0.04 -0.04 7.74 7.61 1dkqA1 THR 327 H 0.03 -0.04 -0.49 -0.55 8.28 7.23 1dkqA1 THR 327 HA 0.19 0.25 0.62 -0.75 4.39 4.69 1dkqA1 THR 327 HB 0.14 -0.03 0.10 -0.04 4.32 4.49 1dkqA1 THR 327 HG23 0.31 0.01 -0.27 -0.04 1.22 1.22 1dkqA1 PRO 328 HA 0.02 0.01 0.37 -0.51 4.44 4.33 1dkqA1 PRO 328 HB2 0.06 0.13 -0.02 -0.04 2.28 2.40 1dkqA1 PRO 328 HB3 0.02 -0.02 0.05 -0.04 2.02 2.02 1dkqA1 PRO 328 HG2 0.09 -0.05 -0.09 -0.04 2.03 1.94 1dkqA1 PRO 328 HG3 0.04 0.06 -0.07 -0.04 2.03 2.02 1dkqA1 PRO 328 HD2 0.06 0.12 -0.15 -0.04 3.68 3.67 1dkqA1 PRO 328 HD3 0.02 0.41 -0.40 -0.04 3.65 3.64 1dkqA1 PRO 329 HA 0.05 0.20 0.43 -0.51 4.44 4.60 1dkqA1 PRO 329 HB2 0.05 -0.09 -0.10 -0.04 2.28 2.09 1dkqA1 PRO 329 HB3 0.03 0.08 -0.14 -0.04 2.02 1.94 1dkqA1 PRO 329 HG2 0.03 0.05 0.06 -0.04 2.03 2.13 1dkqA1 PRO 329 HG3 0.02 0.01 0.00 -0.04 2.03 2.03 1dkqA1 PRO 329 HD2 0.01 0.05 0.17 -0.04 3.68 3.87 1dkqA1 PRO 329 HD3 0.00 0.10 0.10 -0.04 3.65 3.81 1dkqA1 GLY 330 H 0.06 0.46 -0.17 -0.55 8.43 8.22 1dkqA1 GLY 330 HA2 0.10 0.09 0.20 -0.51 4.01 3.89 1dkqA1 GLY 330 HA3 0.09 0.02 0.38 -0.51 4.01 3.99 1dkqA1 GLY 331 H 0.07 0.51 -0.62 -0.55 8.43 7.85 1dkqA1 GLY 331 HA2 0.10 0.08 0.43 -0.51 4.01 4.12 1dkqA1 GLY 331 HA3 0.06 -0.01 0.19 -0.51 4.01 3.74 1dkqA1 GLU 332 H 0.02 0.79 0.35 -0.55 8.60 9.22 1dkqA1 GLU 332 HA -0.05 0.27 1.09 -0.75 4.29 4.84 1dkqA1 GLU 332 HB2 0.03 -0.07 0.12 -0.04 2.09 2.14 1dkqA1 GLU 332 HB3 -0.00 -0.05 -0.17 -0.04 1.99 1.72 1dkqA1 GLU 332 HG2 0.05 -0.06 -0.22 -0.04 2.34 2.06 1dkqA1 GLU 332 HG3 0.10 0.31 -0.20 -0.04 2.34 2.50 1dkqA1 LEU 333 H -0.08 0.73 0.30 -0.55 8.37 8.77 1dkqA1 LEU 333 HA -0.32 0.16 0.79 -0.75 4.35 4.23 1dkqA1 LEU 333 HB2 -0.04 0.01 0.18 -0.04 1.64 1.75 1dkqA1 LEU 333 HB3 0.02 -0.06 0.19 -0.04 1.64 1.74 1dkqA1 LEU 333 HG -0.24 -0.02 -0.04 -0.04 1.64 1.30 1dkqA1 LEU 333 HD13 0.24 -0.01 -0.08 -0.04 0.93 1.03 1dkqA1 LEU 333 HD23 -0.50 0.04 -0.10 -0.04 0.89 0.28 1dkqA1 VAL 334 H -0.24 0.79 0.35 -0.55 8.24 8.59 1dkqA1 VAL 334 HA -0.03 0.23 1.04 -0.75 4.13 4.62 1dkqA1 VAL 334 HB -0.05 -0.08 0.05 -0.04 2.12 1.99 1dkqA1 VAL 334 HG13 0.04 0.00 -0.23 -0.04 0.97 0.75 1dkqA1 VAL 334 HG23 0.00 0.02 -0.20 -0.04 0.95 0.73 1dkqA1 PHE 335 H 0.19 0.82 0.44 -0.55 8.34 9.24 1dkqA1 PHE 335 HA -0.03 0.24 1.04 -0.75 4.62 5.11 1dkqA1 PHE 335 HB2 -0.02 0.01 0.21 -0.04 3.15 3.30 1dkqA1 PHE 335 HB3 -0.10 0.00 -0.02 -0.04 3.06 2.91 1dkqA1 PHE 335 HD2 -0.07 0.08 -0.07 -0.04 7.28 7.18 1dkqA1 PHE 335 HE2 0.15 -0.02 -0.12 -0.04 7.38 7.35 1dkqA1 PHE 335 HZ 0.12 -0.02 -0.13 -0.04 7.32 7.25 1dkqA1 GLU 336 H 0.10 0.62 0.40 -0.55 8.60 9.18 1dkqA1 GLU 336 HA -0.00 0.37 1.22 -0.75 4.29 5.12 1dkqA1 GLU 336 HB2 0.37 -0.13 0.06 -0.04 2.09 2.34 1dkqA1 GLU 336 HB3 -0.20 0.05 0.03 -0.04 1.99 1.83 1dkqA1 GLU 336 HG2 0.01 0.07 -0.13 -0.04 2.34 2.26 1dkqA1 GLU 336 HG3 0.10 -0.05 -0.43 -0.04 2.34 1.92 1dkqA1 ARG 337 H -0.10 0.67 0.40 -0.55 8.46 8.89 1dkqA1 ARG 337 HA 0.11 0.31 1.10 -0.75 4.34 5.10 1dkqA1 ARG 337 HB2 -0.02 0.05 0.15 -0.04 1.90 2.05 1dkqA1 ARG 337 HB3 -0.02 -0.09 0.15 -0.04 1.80 1.79 1dkqA1 ARG 337 HG2 0.05 -0.03 0.08 -0.04 1.67 1.73 1dkqA1 ARG 337 HG3 0.01 0.06 0.03 -0.04 1.67 1.73 1dkqA1 ARG 337 HD2 0.03 -0.11 -0.06 -0.04 3.22 3.03 1dkqA1 ARG 337 HD3 0.01 -0.06 0.04 -0.04 3.22 3.17 1dkqA1 TRP 338 H 0.43 0.71 0.38 -0.55 7.97 8.95 1dkqA1 TRP 338 HA 0.07 0.27 0.92 -0.75 4.62 5.12 1dkqA1 TRP 338 HB2 0.14 -0.08 -0.03 -0.04 3.23 3.21 1dkqA1 TRP 338 HB3 0.08 -0.06 -0.19 -0.04 3.23 3.01 1dkqA1 TRP 338 HD1 0.05 0.08 -0.29 -0.04 7.22 7.02 1dkqA1 TRP 338 HE1 0.01 0.01 -0.14 -0.04 10.20 10.04 1dkqA1 TRP 338 HE3 0.02 -0.09 -0.60 -0.04 7.59 6.88 1dkqA1 TRP 338 HZ2 -0.00 0.01 -0.10 -0.04 7.44 7.31 1dkqA1 TRP 338 HZ3 -0.00 0.13 -0.04 -0.04 7.13 7.18 1dkqA1 TRP 338 HH2 -0.01 0.04 -0.04 -0.04 7.19 7.14 1dkqA1 ARG 339 H 0.23 0.74 0.28 -0.55 8.46 9.16 1dkqA1 ARG 339 HA 0.26 0.30 1.04 -0.75 4.34 5.18 1dkqA1 ARG 339 HB2 0.09 0.04 0.00 -0.04 1.90 2.00 1dkqA1 ARG 339 HB3 0.11 -0.03 0.08 -0.04 1.80 1.92 1dkqA1 ARG 339 HG2 0.12 0.07 -0.22 -0.04 1.67 1.60 1dkqA1 ARG 339 HG3 0.06 0.02 -0.13 -0.04 1.67 1.58 1dkqA1 ARG 339 HD2 0.09 -0.05 -0.31 -0.04 3.22 2.91 1dkqA1 ARG 339 HD3 0.06 0.03 -0.08 -0.04 3.22 3.19 1dkqA1 ARG 340 H 0.40 0.62 0.23 -0.55 8.46 9.16 1dkqA1 ARG 340 HA 0.15 0.21 0.79 -0.75 4.34 4.75 1dkqA1 ARG 340 HB2 0.29 0.04 0.08 -0.04 1.90 2.26 1dkqA1 ARG 340 HB3 0.33 -0.20 0.20 -0.04 1.80 2.09 1dkqA1 ARG 340 HG2 0.08 -0.19 -0.01 -0.04 1.67 1.51 1dkqA1 ARG 340 HG3 0.00 0.15 0.06 -0.04 1.67 1.84 1dkqA1 ARG 340 HD2 -0.07 0.02 0.03 -0.04 3.22 3.15 1dkqA1 ARG 340 HD3 -0.25 -0.02 0.00 -0.04 3.22 2.91 1dkqA1 LEU 341 H 0.09 0.69 0.36 -0.55 8.37 8.97 1dkqA1 LEU 341 HA 0.07 0.07 0.33 -0.75 4.35 4.07 1dkqA1 LEU 341 HB2 0.05 -0.04 0.14 -0.04 1.64 1.75 1dkqA1 LEU 341 HB3 0.05 0.01 0.03 -0.04 1.64 1.69 1dkqA1 LEU 341 HG 0.09 0.04 -0.17 -0.04 1.64 1.55 1dkqA1 LEU 341 HD13 0.05 0.03 -0.03 -0.04 0.93 0.94 1dkqA1 LEU 341 HD23 0.07 -0.01 -0.06 -0.04 0.89 0.85 1dkqA1 SER 342 H 0.06 0.08 -0.12 -0.55 8.46 7.93 1dkqA1 SER 342 HA 0.04 0.08 0.36 -0.75 4.49 4.21 1dkqA1 SER 342 HB2 0.04 0.03 0.03 -0.04 3.95 4.01 1dkqA1 SER 342 HB3 0.03 0.01 0.12 -0.04 3.93 4.05 1dkqA1 ASP 343 H 0.10 0.01 -0.09 -0.55 8.40 7.88 1dkqA1 ASP 343 HA 0.06 0.29 0.98 -0.75 4.63 5.20 1dkqA1 ASP 343 HB2 0.07 0.03 0.15 -0.04 2.71 2.92 1dkqA1 ASP 343 HB3 0.07 0.00 -0.05 -0.04 2.70 2.68 1dkqA1 ASN 344 H 0.09 0.41 -0.10 -0.55 8.53 8.39 1dkqA1 ASN 344 HA 0.09 0.09 0.25 -0.75 4.76 4.44 1dkqA1 ASN 344 HB2 0.04 0.11 -0.28 -0.04 2.88 2.71 1dkqA1 ASN 344 HB3 0.04 -0.04 0.22 -0.04 2.79 2.97 1dkqA1 ASN 344 HD21 0.03 -0.01 -0.03 -0.04 7.03 6.98 1dkqA1 ASN 344 HD22 0.03 -0.03 -0.03 -0.04 7.74 7.66 1dkqA1 SER 345 H 0.19 -0.02 -0.10 -0.55 8.46 7.99 1dkqA1 SER 345 HA -0.03 0.17 0.68 -0.75 4.49 4.56 1dkqA1 SER 345 HB2 -0.15 -0.00 0.07 -0.04 3.95 3.83 1dkqA1 SER 345 HB3 0.12 0.06 0.02 -0.04 3.93 4.09 1dkqA1 GLN 346 H -0.31 0.09 0.24 -0.55 8.47 7.94 1dkqA1 GLN 346 HA -0.01 0.31 0.97 -0.75 4.36 4.88 1dkqA1 GLN 346 HB2 -0.18 -0.17 0.20 -0.04 2.15 1.95 1dkqA1 GLN 346 HB3 -0.07 0.11 0.06 -0.04 2.02 2.08 1dkqA1 GLN 346 HG2 -0.06 -0.02 0.03 -0.04 2.40 2.31 1dkqA1 GLN 346 HG3 -0.03 0.07 0.04 -0.04 2.39 2.43 1dkqA1 GLN 346 HE21 0.03 0.01 -0.11 -0.04 6.97 6.86 1dkqA1 GLN 346 HE22 0.01 0.04 -0.07 -0.04 7.69 7.63 1dkqA1 TRP 347 H 0.22 0.63 0.40 -0.55 7.97 8.67 1dkqA1 TRP 347 HA 0.07 0.10 1.01 -0.75 4.62 5.04 1dkqA1 TRP 347 HB2 0.12 0.01 -0.01 -0.04 3.23 3.31 1dkqA1 TRP 347 HB3 0.05 -0.01 -0.13 -0.04 3.23 3.10 1dkqA1 TRP 347 HD1 0.08 0.16 -0.19 -0.04 7.22 7.23 1dkqA1 TRP 347 HE1 0.04 -0.07 -0.15 -0.04 10.20 9.98 1dkqA1 TRP 347 HE3 0.03 0.11 -0.73 -0.04 7.59 6.95 1dkqA1 TRP 347 HZ2 0.02 -0.01 -0.07 -0.04 7.44 7.34 1dkqA1 TRP 347 HZ3 0.03 0.11 -0.40 -0.04 7.13 6.82 1dkqA1 TRP 347 HH2 0.02 0.04 -0.19 -0.04 7.19 7.02 1dkqA1 ILE 348 H 0.24 0.91 0.31 -0.55 8.25 9.15 1dkqA1 ILE 348 HA 0.12 0.46 1.29 -0.75 4.18 5.29 1dkqA1 ILE 348 HB -0.15 -0.08 0.08 -0.04 1.89 1.70 1dkqA1 ILE 348 HG12 -0.03 -0.15 -0.29 -0.04 1.49 0.99 1dkqA1 ILE 348 HG13 -0.49 -0.01 -0.11 -0.04 1.21 0.56 1dkqA1 ILE 348 HG23 -0.57 0.00 -0.20 -0.04 0.93 0.13 1dkqA1 ILE 348 HD13 -0.08 0.07 -0.15 -0.04 0.88 0.68 1dkqA1 GLN 349 H 0.19 0.74 0.43 -0.55 8.47 9.28 1dkqA1 GLN 349 HA 0.06 0.14 1.00 -0.75 4.36 4.80 1dkqA1 GLN 349 HB2 0.04 -0.06 -0.06 -0.04 2.15 2.03 1dkqA1 GLN 349 HB3 0.36 0.01 0.08 -0.04 2.02 2.44 1dkqA1 GLN 349 HG2 0.08 0.02 -0.39 -0.04 2.40 2.06 1dkqA1 GLN 349 HG3 0.00 0.05 -0.01 -0.04 2.39 2.39 1dkqA1 GLN 349 HE21 0.23 0.00 -0.12 -0.04 6.97 7.04 1dkqA1 GLN 349 HE22 0.24 0.00 -0.18 -0.04 7.69 7.71 1dkqA1 VAL 350 H -0.01 0.28 0.25 -0.55 8.24 8.22 1dkqA1 VAL 350 HA -0.22 0.49 1.19 -0.75 4.13 4.83 1dkqA1 VAL 350 HB -0.06 -0.04 0.00 -0.04 2.12 1.98 1dkqA1 VAL 350 HG13 -0.54 0.01 -0.12 -0.04 0.97 0.28 1dkqA1 VAL 350 HG23 0.02 -0.00 -0.23 -0.04 0.95 0.70 1dkqA1 SER 351 H -0.24 0.62 0.40 -0.55 8.46 8.69 1dkqA1 SER 351 HA -0.12 0.13 0.91 -0.75 4.49 4.66 1dkqA1 SER 351 HB2 -0.04 0.02 -0.09 -0.04 3.95 3.80 1dkqA1 SER 351 HB3 -0.03 -0.02 -0.18 -0.04 3.93 3.66 1dkqA1 LEU 352 H -0.15 0.61 0.29 -0.55 8.37 8.57 1dkqA1 LEU 352 HA -0.33 0.32 1.05 -0.75 4.35 4.64 1dkqA1 LEU 352 HB2 -0.82 -0.02 -0.05 -0.04 1.64 0.71 1dkqA1 LEU 352 HB3 -0.39 -0.10 0.14 -0.04 1.64 1.26 1dkqA1 LEU 352 HG -1.58 -0.02 -0.13 -0.04 1.64 -0.13 1dkqA1 LEU 352 HD13 -0.21 0.02 -0.29 -0.04 0.93 0.41 1dkqA1 LEU 352 HD23 -1.05 0.02 -0.15 -0.04 0.89 -0.33 1dkqA1 VAL 353 H -0.06 0.73 0.31 -0.55 8.24 8.67 1dkqA1 VAL 353 HA 0.01 0.24 0.97 -0.75 4.13 4.59 1dkqA1 VAL 353 HB 0.04 -0.04 0.11 -0.04 2.12 2.20 1dkqA1 VAL 353 HG13 -0.01 0.02 -0.14 -0.04 0.97 0.80 1dkqA1 VAL 353 HG23 0.05 -0.01 -0.13 -0.04 0.95 0.81 1dkqA1 PHE 354 H -0.31 0.83 0.24 -0.55 8.34 8.55 1dkqA1 PHE 354 HA -0.02 0.14 0.61 -0.75 4.62 4.59 1dkqA1 PHE 354 HB2 -0.02 0.03 -0.04 -0.04 3.15 3.07 1dkqA1 PHE 354 HB3 -0.06 0.02 -0.39 -0.04 3.06 2.58 1dkqA1 PHE 354 HD2 -0.06 0.15 -0.49 -0.04 7.28 6.84 1dkqA1 PHE 354 HE2 -0.04 -0.00 -0.34 -0.04 7.38 6.96 1dkqA1 PHE 354 HZ -0.02 0.05 -0.16 -0.04 7.32 7.15 1dkqA1 GLN 355 H 0.12 0.23 0.06 -0.55 8.47 8.34 1dkqA1 GLN 355 HA -0.19 0.07 0.83 -0.75 4.36 4.31 1dkqA1 GLN 355 HB2 0.04 0.02 0.02 -0.04 2.15 2.20 1dkqA1 GLN 355 HB3 -0.00 0.02 -0.06 -0.04 2.02 1.93 1dkqA1 GLN 355 HG2 -0.03 0.07 -0.06 -0.04 2.40 2.34 1dkqA1 GLN 355 HG3 -0.03 -0.05 -0.21 -0.04 2.39 2.07 1dkqA1 GLN 355 HE21 0.17 0.07 0.05 -0.04 6.97 7.22 1dkqA1 GLN 355 HE22 0.14 0.06 -0.06 -0.04 7.69 7.78 1dkqA1 THR 356 H -0.09 0.12 0.15 -0.55 8.28 7.91 1dkqA1 THR 356 HA 0.20 0.16 0.28 -0.75 4.39 4.28 1dkqA1 THR 356 HB 0.03 0.04 0.17 -0.04 4.32 4.51 1dkqA1 THR 356 HG23 -0.02 0.07 0.06 -0.04 1.22 1.30 1dkqA1 LEU 357 H -0.01 0.61 0.29 -0.55 8.37 8.70 1dkqA1 LEU 357 HA -0.09 0.11 0.44 -0.75 4.35 4.06 1dkqA1 LEU 357 HB2 -0.18 -0.02 0.28 -0.04 1.64 1.68 1dkqA1 LEU 357 HB3 -0.22 0.02 0.18 -0.04 1.64 1.57 1dkqA1 LEU 357 HG -0.49 0.03 -0.06 -0.04 1.64 1.07 1dkqA1 LEU 357 HD13 -0.27 0.00 0.11 -0.04 0.93 0.73 1dkqA1 LEU 357 HD23 -1.01 -0.02 0.04 -0.04 0.89 -0.14 1dkqA1 GLN 358 H -0.06 0.09 -0.20 -0.55 8.47 7.75 1dkqA1 GLN 358 HA -0.07 0.14 0.52 -0.75 4.36 4.20 1dkqA1 GLN 358 HB2 -0.05 -0.02 0.10 -0.04 2.15 2.13 1dkqA1 GLN 358 HB3 -0.04 0.01 0.04 -0.04 2.02 1.99 1dkqA1 GLN 358 HG2 -0.02 0.01 -0.01 -0.04 2.40 2.34 1dkqA1 GLN 358 HG3 -0.03 0.05 -0.09 -0.04 2.39 2.27 1dkqA1 GLN 358 HE21 -0.02 0.06 -0.01 -0.04 6.97 6.95 1dkqA1 GLN 358 HE22 -0.04 -0.07 -0.01 -0.04 7.69 7.53 1dkqA1 GLN 359 H -0.04 0.02 -0.19 -0.55 8.47 7.72 1dkqA1 GLN 359 HA -0.04 0.07 0.33 -0.75 4.36 3.97 1dkqA1 GLN 359 HB2 -0.05 -0.01 0.10 -0.04 2.15 2.16 1dkqA1 GLN 359 HB3 -0.05 0.16 0.02 -0.04 2.02 2.10 1dkqA1 GLN 359 HG2 -0.07 0.09 0.00 -0.04 2.40 2.38 1dkqA1 GLN 359 HG3 -0.07 -0.15 0.07 -0.04 2.39 2.20 1dkqA1 GLN 359 HE21 -0.17 0.42 -0.07 -0.04 6.97 7.12 1dkqA1 GLN 359 HE22 -0.11 -0.02 -0.07 -0.04 7.69 7.44 1dkqA1 MET 360 H -0.02 0.24 -0.54 -0.55 8.47 7.61 1dkqA1 MET 360 HA 0.05 0.07 0.49 -0.75 4.52 4.38 1dkqA1 MET 360 HB2 -0.03 0.07 0.13 -0.04 2.15 2.28 1dkqA1 MET 360 HB3 0.02 0.02 0.06 -0.04 2.03 2.09 1dkqA1 MET 360 HG2 0.04 -0.02 -0.06 -0.04 2.63 2.55 1dkqA1 MET 360 HG3 0.01 0.22 -0.13 -0.04 2.56 2.62 1dkqA1 MET 360 HE3 0.07 0.06 -0.05 -0.04 2.10 2.13 1dkqA1 ARG 361 H -0.04 0.40 -0.03 -0.55 8.46 8.23 1dkqA1 ARG 361 HA -0.01 0.18 0.46 -0.75 4.34 4.20 1dkqA1 ARG 361 HB2 -0.08 0.00 0.14 -0.04 1.90 1.92 1dkqA1 ARG 361 HB3 -0.04 -0.05 0.27 -0.04 1.80 1.93 1dkqA1 ARG 361 HG2 -0.02 -0.12 -0.00 -0.04 1.67 1.48 1dkqA1 ARG 361 HG3 -0.01 0.01 -0.21 -0.04 1.67 1.42 1dkqA1 ARG 361 HD2 -0.01 0.05 0.14 -0.04 3.22 3.37 1dkqA1 ARG 361 HD3 -0.02 0.00 0.10 -0.04 3.22 3.26 1dkqA1 ASP 362 H -0.01 0.68 -0.07 -0.55 8.40 8.44 1dkqA1 ASP 362 HA 0.00 0.09 0.52 -0.75 4.63 4.49 1dkqA1 ASP 362 HB2 -0.02 -0.02 -0.05 -0.04 2.71 2.58 1dkqA1 ASP 362 HB3 -0.01 -0.03 0.08 -0.04 2.70 2.70 1dkqA1 LYS 363 H 0.03 0.28 -0.95 -0.55 8.42 7.23 1dkqA1 LYS 363 HA 0.14 0.05 0.30 -0.75 4.32 4.06 1dkqA1 LYS 363 HB2 0.07 0.07 -0.16 -0.04 1.87 1.81 1dkqA1 LYS 363 HB3 0.10 0.02 0.09 -0.04 1.79 1.96 1dkqA1 LYS 363 HG2 0.36 -0.04 0.01 -0.04 1.46 1.74 1dkqA1 LYS 363 HG3 0.11 0.02 0.04 -0.04 1.46 1.59 1dkqA1 LYS 363 HD2 0.02 -0.11 0.03 -0.04 1.69 1.59 1dkqA1 LYS 363 HD3 0.05 0.03 0.00 -0.04 1.68 1.72 1dkqA1 LYS 363 HE2 0.10 0.07 0.03 -0.04 2.99 3.15 1dkqA1 LYS 363 HE3 0.18 -0.02 0.02 -0.04 2.99 3.13 1dkqA1 THR 364 H -0.01 0.34 -0.11 -0.55 8.28 7.95 1dkqA1 THR 364 HA -0.12 0.19 0.57 -0.75 4.39 4.27 1dkqA1 THR 364 HB -0.08 -0.02 0.00 -0.04 4.32 4.18 1dkqA1 THR 364 HG23 -0.05 -0.03 -0.00 -0.04 1.22 1.10 1dkqA1 PRO 365 HA -1.53 -0.02 0.47 -0.51 4.44 2.85 1dkqA1 PRO 365 HB2 -0.23 0.03 -0.02 -0.04 2.28 2.02 1dkqA1 PRO 365 HB3 -0.44 0.01 0.11 -0.04 2.02 1.66 1dkqA1 PRO 365 HG2 -0.16 -0.02 0.10 -0.04 2.03 1.90 1dkqA1 PRO 365 HG3 -0.14 -0.01 0.09 -0.04 2.03 1.93 1dkqA1 PRO 365 HD2 -0.16 0.03 0.26 -0.04 3.68 3.76 1dkqA1 PRO 365 HD3 -0.23 0.25 0.26 -0.04 3.65 3.89 1dkqA1 LEU 366 H -0.20 0.06 0.19 -0.55 8.37 7.88 1dkqA1 LEU 366 HA -0.08 0.47 0.90 -0.75 4.35 4.88 1dkqA1 LEU 366 HB2 0.10 0.05 -0.02 -0.04 1.64 1.73 1dkqA1 LEU 366 HB3 -0.08 -0.03 0.03 -0.04 1.64 1.52 1dkqA1 LEU 366 HG -0.07 0.05 -0.07 -0.04 1.64 1.51 1dkqA1 LEU 366 HD13 -0.04 -0.04 -0.17 -0.04 0.93 0.64 1dkqA1 LEU 366 HD23 -0.15 -0.00 -0.24 -0.04 0.89 0.46 1dkqA1 SER 367 H 0.03 0.58 -0.15 -0.55 8.46 8.38 1dkqA1 SER 367 HA 0.10 0.17 0.44 -0.75 4.49 4.45 1dkqA1 SER 367 HB2 0.04 -0.07 0.10 -0.04 3.95 3.98 1dkqA1 SER 367 HB3 0.08 0.23 -0.17 -0.04 3.93 4.04 1dkqA1 LEU 368 H 0.03 0.21 0.10 -0.55 8.37 8.16 1dkqA1 LEU 368 HA 0.22 0.11 0.34 -0.75 4.35 4.27 1dkqA1 LEU 368 HB2 0.01 -0.03 0.04 -0.04 1.64 1.61 1dkqA1 LEU 368 HB3 0.03 0.04 0.05 -0.04 1.64 1.72 1dkqA1 LEU 368 HG -0.08 -0.04 0.05 -0.04 1.64 1.52 1dkqA1 LEU 368 HD13 -0.05 0.04 -0.05 -0.04 0.93 0.83 1dkqA1 LEU 368 HD23 -0.14 0.00 -0.13 -0.04 0.89 0.58 1dkqA1 ASN 369 H 0.03 -0.05 -0.43 -0.55 8.53 7.53 1dkqA1 ASN 369 HA 0.01 0.12 0.56 -0.75 4.76 4.70 1dkqA1 ASN 369 HB2 0.01 -0.06 0.01 -0.04 2.88 2.80 1dkqA1 ASN 369 HB3 -0.00 0.04 -0.11 -0.04 2.79 2.68 1dkqA1 ASN 369 HD21 -0.00 -0.02 -0.01 -0.04 7.03 6.96 1dkqA1 ASN 369 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.68 1dkqA1 THR 370 H 0.01 -0.06 -0.30 -0.55 8.28 7.38 1dkqA1 THR 370 HA -0.05 0.18 0.79 -0.75 4.39 4.56 1dkqA1 THR 370 HB -0.05 0.01 0.17 -0.04 4.32 4.41 1dkqA1 THR 370 HG23 -0.08 -0.00 0.01 -0.04 1.22 1.12 1dkqA1 PRO 371 HA -0.33 -0.02 0.51 -0.51 4.44 4.09 1dkqA1 PRO 371 HB2 -0.29 0.11 0.01 -0.04 2.28 2.07 1dkqA1 PRO 371 HB3 0.06 -0.04 0.02 -0.04 2.02 2.03 1dkqA1 PRO 371 HG2 -0.11 -0.02 -0.06 -0.04 2.03 1.80 1dkqA1 PRO 371 HG3 -0.02 0.02 -0.01 -0.04 2.03 1.97 1dkqA1 PRO 371 HD2 -0.05 0.08 -0.12 -0.04 3.68 3.55 1dkqA1 PRO 371 HD3 -0.00 0.16 -0.74 -0.04 3.65 3.02 1dkqA1 PRO 372 HA -0.31 -0.03 0.57 -0.51 4.44 4.16 1dkqA1 PRO 372 HB2 -0.35 0.32 -0.04 -0.04 2.28 2.18 1dkqA1 PRO 372 HB3 -0.26 -0.05 -0.02 -0.04 2.02 1.65 1dkqA1 PRO 372 HG2 -0.52 0.07 -0.13 -0.04 2.03 1.40 1dkqA1 PRO 372 HG3 -0.49 -0.01 -0.06 -0.04 2.03 1.43 1dkqA1 PRO 372 HD2 -1.71 0.06 0.11 -0.04 3.68 2.11 1dkqA1 PRO 372 HD3 -0.82 0.09 0.09 -0.04 3.65 2.97 1dkqA1 GLY 373 H -0.73 0.16 0.30 -0.55 8.43 7.62 1dkqA1 GLY 373 HA2 -0.35 0.08 0.52 -0.51 4.01 3.76 1dkqA1 GLY 373 HA3 -1.00 -0.05 0.30 -0.51 4.01 2.76 1dkqA1 GLU 374 H -0.09 0.21 0.17 -0.55 8.60 8.34 1dkqA1 GLU 374 HA 0.04 0.32 0.79 -0.75 4.29 4.68 1dkqA1 GLU 374 HB2 -0.06 0.09 -0.15 -0.04 2.09 1.92 1dkqA1 GLU 374 HB3 -0.03 -0.02 -0.01 -0.04 1.99 1.89 1dkqA1 GLU 374 HG2 0.01 -0.07 -0.44 -0.04 2.34 1.79 1dkqA1 GLU 374 HG3 0.00 -0.01 -0.22 -0.04 2.34 2.07 1dkqA1 VAL 375 H 0.07 0.57 0.26 -0.55 8.24 8.59 1dkqA1 VAL 375 HA 0.06 0.15 1.01 -0.75 4.13 4.59 1dkqA1 VAL 375 HB -0.02 -0.05 0.14 -0.04 2.12 2.15 1dkqA1 VAL 375 HG13 0.08 0.01 -0.06 -0.04 0.97 0.95 1dkqA1 VAL 375 HG23 0.15 0.04 -0.03 -0.04 0.95 1.07 1dkqA1 LYS 376 H 0.02 0.15 0.16 -0.55 8.42 8.20 1dkqA1 LYS 376 HA -0.02 0.07 0.69 -0.75 4.32 4.31 1dkqA1 LYS 376 HB2 -0.00 -0.04 0.15 -0.04 1.87 1.94 1dkqA1 LYS 376 HB3 -0.02 0.10 0.05 -0.04 1.79 1.89 1dkqA1 LYS 376 HG2 -0.00 -0.03 0.01 -0.04 1.46 1.39 1dkqA1 LYS 376 HG3 -0.02 0.01 0.02 -0.04 1.46 1.42 1dkqA1 LYS 376 HD2 -0.02 0.04 -0.04 -0.04 1.69 1.63 1dkqA1 LYS 376 HD3 -0.00 -0.03 -0.14 -0.04 1.68 1.46 1dkqA1 LYS 376 HE2 0.01 0.00 -0.10 -0.04 2.99 2.86 1dkqA1 LYS 376 HE3 0.00 0.01 -0.09 -0.04 2.99 2.87 1dkqA1 LEU 377 H -0.03 0.78 0.51 -0.55 8.37 9.09 1dkqA1 LEU 377 HA 0.06 0.15 0.86 -0.75 4.35 4.67 1dkqA1 LEU 377 HB2 -0.05 0.06 -0.20 -0.04 1.64 1.41 1dkqA1 LEU 377 HB3 0.07 -0.01 -0.17 -0.04 1.64 1.48 1dkqA1 LEU 377 HG 0.24 -0.00 -0.17 -0.04 1.64 1.66 1dkqA1 LEU 377 HD13 0.02 0.04 -0.31 -0.04 0.93 0.64 1dkqA1 LEU 377 HD23 -0.33 -0.04 -0.32 -0.04 0.89 0.16 1dkqA1 THR 378 H 0.09 0.20 0.19 -0.55 8.28 8.22 1dkqA1 THR 378 HA 0.06 0.20 0.97 -0.75 4.39 4.87 1dkqA1 THR 378 HB 0.04 0.03 -0.02 -0.04 4.32 4.34 1dkqA1 THR 378 HG23 0.07 -0.01 0.11 -0.04 1.22 1.35 1dkqA1 LEU 379 H 0.10 0.17 0.10 -0.55 8.37 8.19 1dkqA1 LEU 379 HA 0.13 0.21 0.58 -0.75 4.35 4.51 1dkqA1 LEU 379 HB2 0.14 -0.04 0.19 -0.04 1.64 1.89 1dkqA1 LEU 379 HB3 0.15 -0.05 0.04 -0.04 1.64 1.74 1dkqA1 LEU 379 HG 0.17 -0.00 -0.03 -0.04 1.64 1.74 1dkqA1 LEU 379 HD13 0.35 -0.01 -0.02 -0.04 0.93 1.21 1dkqA1 LEU 379 HD23 0.25 0.03 -0.05 -0.04 0.89 1.08 1dkqA1 ALA 380 H 0.09 0.53 0.32 -0.55 8.40 8.80 1dkqA1 ALA 380 HA 0.06 0.01 0.36 -0.75 4.34 4.02 1dkqA1 ALA 380 HB3 0.05 0.01 0.18 -0.04 1.41 1.61 1dkqA1 GLY 381 H 0.07 0.09 -0.37 -0.55 8.43 7.68 1dkqA1 GLY 381 HA2 0.04 0.16 0.66 -0.51 4.01 4.36 1dkqA1 GLY 381 HA3 0.05 -0.00 0.25 -0.51 4.01 3.79 1dkqA1 CYS 382 H 0.08 0.51 -0.25 -0.55 8.50 8.29 1dkqA1 CYS 382 HA 0.08 0.05 0.68 -0.75 4.58 4.64 1dkqA1 CYS 382 HB2 0.14 -0.04 0.01 -0.04 2.97 3.04 1dkqA1 CYS 382 HB3 0.11 0.14 0.03 -0.04 2.97 3.21 1dkqA1 GLU 383 H 0.08 -0.05 0.17 -0.55 8.60 8.25 1dkqA1 GLU 383 HA 0.06 0.28 0.90 -0.75 4.29 4.77 1dkqA1 GLU 383 HB2 0.04 0.09 -0.04 -0.04 2.09 2.14 1dkqA1 GLU 383 HB3 0.05 -0.10 0.14 -0.04 1.99 2.04 1dkqA1 GLU 383 HG2 0.04 -0.02 -0.02 -0.04 2.34 2.30 1dkqA1 GLU 383 HG3 0.05 -0.04 -0.22 -0.04 2.34 2.10 1dkqA1 GLU 384 H 0.09 -0.01 0.18 -0.55 8.60 8.31 1dkqA1 GLU 384 HA 0.14 0.15 0.64 -0.75 4.29 4.46 1dkqA1 GLU 384 HB2 0.08 0.02 0.16 -0.04 2.09 2.32 1dkqA1 GLU 384 HB3 0.11 -0.16 0.29 -0.04 1.99 2.19 1dkqA1 GLU 384 HG2 0.34 0.03 -0.13 -0.04 2.34 2.54 1dkqA1 GLU 384 HG3 0.17 0.07 0.04 -0.04 2.34 2.59 1dkqA1 ARG 385 H 0.14 0.26 0.27 -0.55 8.46 8.58 1dkqA1 ARG 385 HA 0.29 0.39 1.05 -0.75 4.34 5.31 1dkqA1 ARG 385 HB2 0.02 -0.01 -0.02 -0.04 1.90 1.85 1dkqA1 ARG 385 HB3 0.01 -0.06 -0.08 -0.04 1.80 1.63 1dkqA1 ARG 385 HG2 0.11 -0.00 -0.45 -0.04 1.67 1.29 1dkqA1 ARG 385 HG3 0.10 0.02 -0.56 -0.04 1.67 1.19 1dkqA1 ARG 385 HD2 0.03 -0.03 -0.08 -0.04 3.22 3.10 1dkqA1 ARG 385 HD3 0.03 0.02 -0.11 -0.04 3.22 3.12 1dkqA1 ASN 386 H -0.29 0.29 0.17 -0.55 8.53 8.16 1dkqA1 ASN 386 HA -0.57 0.23 0.79 -0.75 4.76 4.46 1dkqA1 ASN 386 HB2 -0.96 -0.09 0.16 -0.04 2.88 1.96 1dkqA1 ASN 386 HB3 -2.81 0.08 -0.01 -0.04 2.79 0.01 1dkqA1 ASN 386 HD21 -0.40 0.06 -0.12 -0.04 7.03 6.53 1dkqA1 ASN 386 HD22 -1.51 0.07 -0.11 -0.04 7.74 6.14 1dkqA1 ALA 387 H -0.35 0.15 0.14 -0.55 8.40 7.79 1dkqA1 ALA 387 HA -0.14 0.14 0.37 -0.75 4.34 3.95 1dkqA1 ALA 387 HB3 -0.16 0.01 0.10 -0.04 1.41 1.32 1dkqA1 GLN 388 H -0.30 -0.03 -0.29 -0.55 8.47 7.30 1dkqA1 GLN 388 HA -0.16 0.21 0.56 -0.75 4.36 4.22 1dkqA1 GLN 388 HB2 -0.27 0.06 -0.04 -0.04 2.15 1.86 1dkqA1 GLN 388 HB3 -0.25 0.06 0.04 -0.04 2.02 1.83 1dkqA1 GLN 388 HG2 -0.38 -0.12 -0.05 -0.04 2.40 1.81 1dkqA1 GLN 388 HG3 -0.40 0.07 -0.07 -0.04 2.39 1.95 1dkqA1 GLN 388 HE21 -0.19 0.01 -0.05 -0.04 6.97 6.70 1dkqA1 GLN 388 HE22 -0.24 0.09 -0.05 -0.04 7.69 7.45 1dkqA1 GLY 389 H -0.17 0.43 -0.46 -0.55 8.43 7.69 1dkqA1 GLY 389 HA2 -0.05 0.06 0.24 -0.51 4.01 3.75 1dkqA1 GLY 389 HA3 -0.06 0.15 0.54 -0.51 4.01 4.13 1dkqA1 MET 390 H -0.15 -0.16 -0.15 -0.55 8.47 7.46 1dkqA1 MET 390 HA 0.05 0.26 0.70 -0.75 4.52 4.77 1dkqA1 MET 390 HB2 0.03 -0.17 -0.10 -0.04 2.15 1.87 1dkqA1 MET 390 HB3 0.18 0.17 -0.17 -0.04 2.03 2.17 1dkqA1 MET 390 HG2 -0.10 0.11 -0.18 -0.04 2.63 2.42 1dkqA1 MET 390 HG3 -0.21 -0.13 -0.23 -0.04 2.56 1.95 1dkqA1 MET 390 HE3 -1.03 0.01 -0.13 -0.04 2.10 0.91 1dkqA1 CYS 391 H 0.18 0.52 0.35 -0.55 8.50 9.00 1dkqA1 CYS 391 HA 0.29 0.27 0.80 -0.75 4.58 5.18 1dkqA1 CYS 391 HB2 0.18 0.03 0.12 -0.04 2.97 3.26 1dkqA1 CYS 391 HB3 0.21 0.01 0.14 -0.04 2.97 3.29 1dkqA1 SER 392 H 0.22 0.41 0.33 -0.55 8.46 8.87 1dkqA1 SER 392 HA -0.67 0.25 0.67 -0.75 4.49 3.99 1dkqA1 SER 392 HB2 -0.70 0.03 0.23 -0.04 3.95 3.47 1dkqA1 SER 392 HB3 -0.48 0.11 0.14 -0.04 3.93 3.66 1dkqA1 LEU 393 H -0.37 0.54 0.23 -0.55 8.37 8.22 1dkqA1 LEU 393 HA 0.06 0.13 0.32 -0.75 4.35 4.11 1dkqA1 LEU 393 HB2 -0.14 0.01 0.04 -0.04 1.64 1.51 1dkqA1 LEU 393 HB3 -0.09 -0.04 0.06 -0.04 1.64 1.53 1dkqA1 LEU 393 HG 0.02 0.11 -0.04 -0.04 1.64 1.69 1dkqA1 LEU 393 HD13 -0.02 0.01 0.02 -0.04 0.93 0.91 1dkqA1 LEU 393 HD23 0.10 -0.00 -0.08 -0.04 0.89 0.86 1dkqA1 ALA 394 H -0.14 0.09 -0.07 -0.55 8.40 7.74 1dkqA1 ALA 394 HA -0.03 0.14 0.39 -0.75 4.34 4.08 1dkqA1 ALA 394 HB3 -0.07 0.01 0.08 -0.04 1.41 1.39 1dkqA1 GLY 395 H -0.02 0.03 -0.27 -0.55 8.43 7.63 1dkqA1 GLY 395 HA2 0.03 0.06 0.43 -0.51 4.01 4.02 1dkqA1 GLY 395 HA3 0.07 -0.01 0.35 -0.51 4.01 3.91 1dkqA1 PHE 396 H 0.20 0.64 -0.17 -0.55 8.34 8.46 1dkqA1 PHE 396 HA 0.05 0.01 0.40 -0.75 4.62 4.33 1dkqA1 PHE 396 HB2 0.08 -0.01 0.02 -0.04 3.15 3.20 1dkqA1 PHE 396 HB3 0.02 0.10 0.10 -0.04 3.06 3.24 1dkqA1 PHE 396 HD2 0.07 0.01 -0.10 -0.04 7.28 7.22 1dkqA1 PHE 396 HE2 0.10 0.04 -0.15 -0.04 7.38 7.33 1dkqA1 PHE 396 HZ -0.20 0.01 -0.15 -0.04 7.32 6.94 1dkqA1 THR 397 H 0.08 0.71 -0.12 -0.55 8.28 8.40 1dkqA1 THR 397 HA -0.21 0.03 0.38 -0.75 4.39 3.83 1dkqA1 THR 397 HB -0.03 0.05 0.12 -0.04 4.32 4.43 1dkqA1 THR 397 HG23 -0.06 -0.02 -0.08 -0.04 1.22 1.02 1dkqA1 GLN 398 H -0.04 0.44 -0.29 -0.55 8.47 8.03 1dkqA1 GLN 398 HA -0.05 0.02 0.43 -0.75 4.36 4.00 1dkqA1 GLN 398 HB2 -0.02 -0.02 0.10 -0.04 2.15 2.17 1dkqA1 GLN 398 HB3 -0.01 0.13 0.19 -0.04 2.02 2.29 1dkqA1 GLN 398 HG2 -0.02 0.04 -0.28 -0.04 2.40 2.10 1dkqA1 GLN 398 HG3 -0.02 -0.04 0.02 -0.04 2.39 2.31 1dkqA1 GLN 398 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.88 1dkqA1 GLN 398 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 1dkqA1 ILE 399 H -0.06 0.48 -0.11 -0.55 8.25 8.00 1dkqA1 ILE 399 HA -0.04 0.03 0.41 -0.75 4.18 3.83 1dkqA1 ILE 399 HB -0.07 0.08 0.15 -0.04 1.89 2.01 1dkqA1 ILE 399 HG12 0.02 0.01 -0.05 -0.04 1.49 1.43 1dkqA1 ILE 399 HG13 0.03 0.15 0.02 -0.04 1.21 1.37 1dkqA1 ILE 399 HG23 0.00 -0.00 -0.14 -0.04 0.93 0.75 1dkqA1 ILE 399 HD13 0.10 -0.02 -0.37 -0.04 0.88 0.55 1dkqA1 VAL 400 H -0.32 0.56 -0.15 -0.55 8.24 7.79 1dkqA1 VAL 400 HA -0.18 0.03 0.38 -0.75 4.13 3.61 1dkqA1 VAL 400 HB -0.35 0.09 0.10 -0.04 2.12 1.92 1dkqA1 VAL 400 HG13 -0.17 -0.01 -0.22 -0.04 0.97 0.52 1dkqA1 VAL 400 HG23 -0.70 0.01 -0.03 -0.04 0.95 0.20 1dkqA1 ASN 401 H -0.13 0.56 -0.17 -0.55 8.53 8.23 1dkqA1 ASN 401 HA -0.08 -0.01 0.37 -0.75 4.76 4.29 1dkqA1 ASN 401 HB2 -0.07 0.08 0.15 -0.04 2.88 3.00 1dkqA1 ASN 401 HB3 -0.06 -0.08 0.02 -0.04 2.79 2.64 1dkqA1 ASN 401 HD21 -0.07 -0.08 -0.05 -0.04 7.03 6.78 1dkqA1 ASN 401 HD22 -0.06 -0.06 -0.11 -0.04 7.74 7.46 1dkqA1 GLU 402 H -0.06 0.41 -0.35 -0.55 8.60 8.05 1dkqA1 GLU 402 HA -0.03 0.04 0.61 -0.75 4.29 4.15 1dkqA1 GLU 402 HB2 -0.03 0.09 0.10 -0.04 2.09 2.20 1dkqA1 GLU 402 HB3 -0.02 -0.10 0.07 -0.04 1.99 1.90 1dkqA1 GLU 402 HG2 -0.03 -0.09 -0.03 -0.04 2.34 2.15 1dkqA1 GLU 402 HG3 -0.04 0.48 0.09 -0.04 2.34 2.83 1dkqA1 ALA 403 H -0.06 0.32 -0.18 -0.55 8.40 7.93 1dkqA1 ALA 403 HA -0.03 0.03 0.61 -0.75 4.34 4.20 1dkqA1 ALA 403 HB3 -0.03 -0.03 0.07 -0.04 1.41 1.37 1dkqA1 ARG 404 H -0.06 0.52 -0.04 -0.55 8.46 8.33 1dkqA1 ARG 404 HA -0.04 0.05 0.37 -0.75 4.34 3.96 1dkqA1 ARG 404 HB2 -0.05 -0.11 -0.08 -0.04 1.90 1.62 1dkqA1 ARG 404 HB3 -0.06 -0.00 0.01 -0.04 1.80 1.71 1dkqA1 ARG 404 HG2 -0.06 0.20 0.04 -0.04 1.67 1.81 1dkqA1 ARG 404 HG3 -0.05 -0.08 -0.26 -0.04 1.67 1.24 1dkqA1 ARG 404 HD2 -0.08 -0.00 -0.19 -0.04 3.22 2.90 1dkqA1 ARG 404 HD3 -0.06 -0.03 -0.07 -0.04 3.22 3.01 1dkqA1 ILE 405 H -0.03 0.17 0.04 -0.55 8.25 7.87 1dkqA1 ILE 405 HA -0.03 0.25 0.77 -0.75 4.18 4.43 1dkqA1 ILE 405 HB -0.03 -0.06 0.12 -0.04 1.89 1.89 1dkqA1 ILE 405 HG12 -0.03 0.14 -0.39 -0.04 1.49 1.17 1dkqA1 ILE 405 HG13 -0.02 -0.11 -0.19 -0.04 1.21 0.84 1dkqA1 ILE 405 HG23 -0.02 -0.04 -0.05 -0.04 0.93 0.77 1dkqA1 ILE 405 HD13 -0.02 0.06 -0.22 -0.04 0.88 0.65 1dkqA1 PRO 406 HA -0.03 0.07 0.34 -0.51 4.44 4.31 1dkqA1 PRO 406 HB2 -0.02 -0.03 0.06 -0.04 2.28 2.24 1dkqA1 PRO 406 HB3 -0.03 0.04 0.04 -0.04 2.02 2.04 1dkqA1 PRO 406 HG2 -0.03 0.04 0.05 -0.04 2.03 2.05 1dkqA1 PRO 406 HG3 -0.03 0.09 0.01 -0.04 2.03 2.06 1dkqA1 PRO 406 HD2 -0.02 0.04 0.16 -0.04 3.68 3.82 1dkqA1 PRO 406 HD3 -0.03 0.48 0.04 -0.04 3.65 4.10 1dkqA1 ALA 407 H -0.02 0.09 -0.24 -0.55 8.40 7.68 1dkqA1 ALA 407 HA -0.02 0.08 0.37 -0.75 4.34 4.01 1dkqA1 ALA 407 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.41 1dkqA1 CYS 408 H -0.02 0.61 -0.49 -0.55 8.50 8.05 1dkqA1 CYS 408 HA -0.02 0.19 0.77 -0.75 4.58 4.76 1dkqA1 CYS 408 HB2 -0.03 0.08 0.12 -0.04 2.97 3.10 1dkqA1 CYS 408 HB3 -0.02 0.01 0.16 -0.04 2.97 3.08 1dkqA1 SER 409 H -0.03 0.48 -0.12 -0.55 8.46 8.24 1dkqA1 SER 409 HA -0.03 -0.03 0.40 -0.75 4.49 4.07 1dkqA1 SER 409 HB2 -0.03 -0.04 0.02 -0.04 3.95 3.85 1dkqA1 SER 409 HB3 -0.03 -0.05 0.03 -0.04 3.93 3.83 1dkqA1 LEU 410 H -0.03 0.04 0.02 -0.55 8.37 7.86 1dkqA1 LEU 410 HA -0.02 0.22 0.32 -0.75 4.35 4.12 1dkqA1 LEU 410 HB2 -0.02 -0.00 0.08 -0.04 1.64 1.66 1dkqA1 LEU 410 HB3 -0.02 -0.01 0.04 -0.04 1.64 1.61 1dkqA1 LEU 410 HG -0.01 -0.03 -0.05 -0.04 1.64 1.51 1dkqA1 LEU 410 HD13 -0.02 0.03 -0.21 -0.04 0.93 0.70 1dkqA1 LEU 410 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.74