============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. TYR 18 0.840 -17.536 50.230 38.190 -99.200 -91.000 TYR 26 0.840 -6.797 58.479 38.022 -99.200 -91.000 PHE 29 1.000 -10.058 65.370 36.581 -99.200 -91.000 PHE 37 1.000 -9.793 51.591 20.961 -99.200 -91.000 TYR 42 0.840 -15.070 47.448 17.662 -99.200 -91.000 TYR 49 0.840 -30.888 42.890 19.821 -99.200 -91.000 TYR 52 0.840 -27.192 28.957 24.981 -99.200 -91.000 PHE 54 1.000 -22.076 35.704 17.969 -99.200 -91.000 PHE 55 1.000 -21.428 35.520 23.236 -99.200 -91.000 HIS 78 0.900 -1.371 51.220 13.493 -99.200 -91.000 TYR 80 0.840 -6.928 56.563 21.124 -99.200 -91.000 HIS 83 0.900 -1.444 56.186 11.374 -99.200 -91.000 HIS 87 0.900 -0.417 60.472 25.135 -99.200 -91.000 PHE 91 1.000 -8.543 44.549 21.928 -99.200 -91.000 PHE 107 1.000 -2.591 46.031 17.315 -99.200 -91.000 HIS 111 0.900 0.758 47.660 14.741 -99.200 -91.000 TYR 113 0.840 0.448 50.294 19.394 -99.200 -91.000 PHE 116 1.000 -1.174 46.960 34.400 -99.200 -91.000 PHE 117 1.000 -1.940 41.029 29.271 -99.200 -91.000 TYR 142 0.840 -29.420 38.956 27.676 -99.200 -91.000 PHE 154 1.000 -24.382 37.922 30.933 -99.200 -91.000 TYR 161 0.840 -16.994 34.324 26.493 -99.200 -91.000 TYR 165 0.840 -10.848 32.832 33.219 -99.200 -91.000 HIS 175 0.900 5.988 36.196 29.572 -99.200 -91.000 TYR 178 0.840 0.090 39.412 36.251 -99.200 -91.000 PHE 182 1.000 -6.701 37.181 42.807 -99.200 -91.000 TYR 188 0.840 -6.694 45.188 44.782 -99.200 -91.000 HIS 196 0.900 3.958 58.895 36.408 -99.200 -91.000 TYR 203 0.840 -2.561 55.745 44.756 -99.200 -91.000 TYR 204 0.840 -9.199 55.299 38.905 -99.200 -91.000 HIS 209 0.900 -16.030 52.508 47.124 -99.200 -91.000 TYR 216 0.840 -25.334 64.124 49.798 -99.200 -91.000 HIS 220 0.900 -17.648 79.813 49.080 -99.200 -91.000 TYR 244 0.840 -25.628 76.634 51.412 -99.200 -91.000 TYR 246 0.840 -26.016 77.222 61.746 -99.200 -91.000 PHE 251 1.000 -29.972 68.269 50.929 -99.200 -91.000 PHE 263 1.000 -12.676 64.525 52.333 -99.200 -91.000 TYR 281 0.840 -14.530 71.312 59.595 -99.200 -91.000 PHE 284 1.000 -8.439 66.499 52.390 -99.200 -91.000 TYR 300 0.840 -15.648 88.197 36.434 -99.200 -91.000 HIS 306 0.900 -6.518 98.121 37.348 -99.200 -91.000 TYR 307 0.840 -3.401 92.950 35.343 -99.200 -91.000 PHE 311 1.000 -12.283 90.090 31.602 -99.200 -91.000 TYR 319 0.840 -8.569 72.462 30.974 -99.200 -91.000 TYR 321 0.840 -4.151 83.910 29.114 -99.200 -91.000 TYR 323 0.840 -7.321 86.448 35.103 -99.200 -91.000 TYR 329 0.840 -11.451 77.078 35.569 -99.200 -91.000 HIS 354 0.900 -13.293 77.755 47.965 -99.200 -91.000 TYR 364 0.840 -12.958 61.848 38.577 -99.200 -91.000 PHE 365 1.000 -16.819 62.662 41.671 -99.200 -91.000 TYR 375 0.840 -16.562 79.080 29.553 -99.200 -91.000 HIS 381 0.900 -26.476 80.908 49.743 -99.200 -91.000 TYR 391 0.840 -21.842 49.693 32.583 -99.200 -91.000 TYR 399 0.840 -32.485 78.360 46.126 -99.200 -91.000 HIS 408 0.900 -22.047 80.111 34.841 -99.200 -91.000 HIS 431 0.900 -20.578 94.053 41.016 -99.200 -91.000 TYR 432 0.840 -26.431 92.825 46.782 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k6mA1 ASN 39 HA -0.05 -0.05 0.20 -0.75 4.76 4.10 1k6mA1 ASN 39 HB2 -0.01 -0.07 0.09 -0.04 2.88 2.85 1k6mA1 ASN 39 HB3 -0.01 -0.20 0.18 -0.04 2.79 2.73 1k6mA1 ASN 39 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.98 1k6mA1 ASN 39 HD22 -0.01 -0.04 0.03 -0.04 7.74 7.68 1k6mA1 SER 40 H -0.01 -0.00 0.14 -0.55 8.46 8.05 1k6mA1 SER 40 HA -0.01 0.19 0.94 -0.75 4.49 4.86 1k6mA1 SER 40 HB2 0.07 0.27 0.20 -0.04 3.95 4.45 1k6mA1 SER 40 HB3 0.03 -0.04 0.18 -0.04 3.93 4.06 1k6mA1 PRO 41 HA -0.08 0.18 0.44 -0.51 4.44 4.48 1k6mA1 PRO 41 HB2 -0.28 -0.11 -0.07 -0.04 2.28 1.77 1k6mA1 PRO 41 HB3 -0.17 0.14 0.08 -0.04 2.02 2.03 1k6mA1 PRO 41 HG2 0.16 -0.02 -0.03 -0.04 2.03 2.10 1k6mA1 PRO 41 HG3 -0.06 0.19 0.06 -0.04 2.03 2.18 1k6mA1 PRO 41 HD2 0.08 0.12 0.29 -0.04 3.68 4.13 1k6mA1 PRO 41 HD3 -0.05 0.22 0.27 -0.04 3.65 4.05 1k6mA1 THR 42 H -0.03 0.52 0.33 -0.55 8.28 8.55 1k6mA1 THR 42 HA 0.05 0.23 1.00 -0.75 4.39 4.92 1k6mA1 THR 42 HB 0.04 -0.04 -0.01 -0.04 4.32 4.27 1k6mA1 THR 42 HG23 0.07 -0.04 -0.32 -0.04 1.22 0.89 1k6mA1 MET 43 H 0.06 0.68 0.27 -0.55 8.47 8.93 1k6mA1 MET 43 HA 0.06 0.31 1.06 -0.75 4.52 5.19 1k6mA1 MET 43 HB2 0.03 -0.01 0.15 -0.04 2.15 2.28 1k6mA1 MET 43 HB3 0.02 -0.06 -0.01 -0.04 2.03 1.93 1k6mA1 MET 43 HG2 0.02 0.02 -0.14 -0.04 2.63 2.49 1k6mA1 MET 43 HG3 0.14 0.08 -0.19 -0.04 2.56 2.55 1k6mA1 MET 43 HE3 -0.22 -0.02 -0.08 -0.04 2.10 1.74 1k6mA1 VAL 44 H 0.11 0.58 0.34 -0.55 8.24 8.73 1k6mA1 VAL 44 HA 0.13 0.29 0.97 -0.75 4.13 4.76 1k6mA1 VAL 44 HB 0.13 -0.07 0.08 -0.04 2.12 2.22 1k6mA1 VAL 44 HG13 0.23 -0.01 -0.24 -0.04 0.97 0.90 1k6mA1 VAL 44 HG23 0.14 0.01 -0.21 -0.04 0.95 0.84 1k6mA1 ILE 45 H -0.12 0.88 0.42 -0.55 8.25 8.88 1k6mA1 ILE 45 HA 0.10 0.15 1.18 -0.75 4.18 4.86 1k6mA1 ILE 45 HB -0.47 -0.06 0.10 -0.04 1.89 1.41 1k6mA1 ILE 45 HG12 -0.43 0.10 -0.15 -0.04 1.49 0.96 1k6mA1 ILE 45 HG13 -0.56 -0.02 -0.09 -0.04 1.21 0.50 1k6mA1 ILE 45 HG23 0.12 0.04 -0.06 -0.04 0.93 0.98 1k6mA1 ILE 45 HD13 -0.11 0.01 -0.24 -0.04 0.88 0.50 1k6mA1 MET 46 H 0.14 0.57 0.35 -0.55 8.47 8.98 1k6mA1 MET 46 HA 0.11 0.13 0.68 -0.75 4.52 4.68 1k6mA1 MET 46 HB2 0.08 -0.10 0.37 -0.04 2.15 2.46 1k6mA1 MET 46 HB3 0.07 -0.07 0.05 -0.04 2.03 2.04 1k6mA1 MET 46 HG2 0.09 0.05 -0.15 -0.04 2.63 2.57 1k6mA1 MET 46 HG3 0.07 -0.10 -0.06 -0.04 2.56 2.43 1k6mA1 MET 46 HE3 0.10 0.02 0.01 -0.04 2.10 2.18 1k6mA1 VAL 47 H 0.09 0.51 0.45 -0.55 8.24 8.74 1k6mA1 VAL 47 HA 0.09 0.40 0.94 -0.75 4.13 4.80 1k6mA1 VAL 47 HB 0.08 -0.13 0.04 -0.04 2.12 2.07 1k6mA1 VAL 47 HG13 0.11 0.01 -0.19 -0.04 0.97 0.86 1k6mA1 VAL 47 HG23 0.23 0.03 -0.26 -0.04 0.95 0.90 1k6mA1 GLY 48 H -0.05 0.62 0.25 -0.55 8.43 8.70 1k6mA1 GLY 48 HA2 -0.13 -0.02 0.38 -0.51 4.01 3.72 1k6mA1 GLY 48 HA3 -0.05 0.15 0.73 -0.51 4.01 4.33 1k6mA1 LEU 49 H -0.26 0.14 0.15 -0.55 8.37 7.86 1k6mA1 LEU 49 HA -0.34 0.06 0.42 -0.75 4.35 3.73 1k6mA1 LEU 49 HB2 -0.10 0.00 0.05 -0.04 1.64 1.55 1k6mA1 LEU 49 HB3 -0.13 0.08 0.12 -0.04 1.64 1.67 1k6mA1 LEU 49 HG -0.46 -0.05 0.07 -0.04 1.64 1.15 1k6mA1 LEU 49 HD13 0.07 0.01 0.02 -0.04 0.93 0.99 1k6mA1 LEU 49 HD23 -0.27 0.01 -0.10 -0.04 0.89 0.49 1k6mA1 PRO 50 HA -0.09 -0.07 0.53 -0.51 4.44 4.29 1k6mA1 PRO 50 HB2 -0.20 0.06 0.01 -0.04 2.28 2.10 1k6mA1 PRO 50 HB3 -0.16 -0.00 0.08 -0.04 2.02 1.89 1k6mA1 PRO 50 HG2 -0.58 0.11 0.01 -0.04 2.03 1.53 1k6mA1 PRO 50 HG3 -0.75 0.00 0.08 -0.04 2.03 1.32 1k6mA1 PRO 50 HD2 -0.22 0.12 0.23 -0.04 3.68 3.77 1k6mA1 PRO 50 HD3 -0.45 0.12 0.25 -0.04 3.65 3.53 1k6mA1 ALA 51 H 0.07 0.02 0.17 -0.55 8.40 8.11 1k6mA1 ALA 51 HA 0.03 -0.05 0.31 -0.75 4.34 3.88 1k6mA1 ALA 51 HB3 0.09 0.09 0.10 -0.04 1.41 1.65 1k6mA1 ARG 52 H 0.01 -0.03 0.02 -0.55 8.46 7.90 1k6mA1 ARG 52 HA 0.00 0.23 0.74 -0.75 4.34 4.56 1k6mA1 ARG 52 HB2 -0.02 0.24 -0.04 -0.04 1.90 2.03 1k6mA1 ARG 52 HB3 0.01 -0.02 0.00 -0.04 1.80 1.75 1k6mA1 ARG 52 HG2 -0.00 0.23 0.09 -0.04 1.67 1.95 1k6mA1 ARG 52 HG3 0.01 -0.09 -0.04 -0.04 1.67 1.51 1k6mA1 ARG 52 HD2 -0.00 -0.04 -0.87 -0.04 3.22 2.27 1k6mA1 ARG 52 HD3 -0.05 -0.07 -0.26 -0.04 3.22 2.79 1k6mA1 GLY 53 H 0.04 -0.08 0.01 -0.55 8.43 7.85 1k6mA1 GLY 53 HA2 0.10 -0.01 0.25 -0.51 4.01 3.84 1k6mA1 GLY 53 HA3 0.05 0.29 0.48 -0.51 4.01 4.32 1k6mA1 LYS 54 H 0.06 -0.00 -0.03 -0.55 8.42 7.89 1k6mA1 LYS 54 HA 0.09 0.24 0.36 -0.75 4.32 4.25 1k6mA1 LYS 54 HB2 0.02 -0.12 0.03 -0.04 1.87 1.76 1k6mA1 LYS 54 HB3 0.04 0.06 -0.08 -0.04 1.79 1.77 1k6mA1 LYS 54 HG2 0.04 0.09 -0.14 -0.04 1.46 1.41 1k6mA1 LYS 54 HG3 0.01 -0.07 -0.14 -0.04 1.46 1.22 1k6mA1 LYS 54 HD2 0.03 0.04 -0.28 -0.04 1.69 1.44 1k6mA1 LYS 54 HD3 -0.02 0.07 -0.40 -0.04 1.68 1.29 1k6mA1 LYS 54 HE2 -0.02 -0.15 -0.26 -0.04 2.99 2.52 1k6mA1 LYS 54 HE3 -0.04 0.02 -0.70 -0.04 2.99 2.22 1k6mA1 THR 55 H 0.07 0.04 -0.05 -0.55 8.28 7.80 1k6mA1 THR 55 HA -0.01 0.11 0.41 -0.75 4.39 4.15 1k6mA1 THR 55 HB -0.04 -0.01 0.03 -0.04 4.32 4.27 1k6mA1 THR 55 HG23 -0.32 0.04 -0.07 -0.04 1.22 0.83 1k6mA1 TYR 56 H 0.31 -0.05 -0.46 -0.55 8.29 7.54 1k6mA1 TYR 56 HA 0.28 0.07 0.42 -0.75 4.56 4.58 1k6mA1 TYR 56 HB2 0.18 -0.05 0.05 -0.04 3.06 3.20 1k6mA1 TYR 56 HB3 0.10 0.06 0.06 -0.04 2.98 3.15 1k6mA1 TYR 56 HD2 0.02 -0.11 -0.07 -0.04 7.15 6.96 1k6mA1 TYR 56 HE2 -0.02 0.10 -0.12 -0.04 6.85 6.76 1k6mA1 ILE 57 H 0.24 0.46 -0.17 -0.55 8.25 8.23 1k6mA1 ILE 57 HA 0.03 0.09 0.41 -0.75 4.18 3.97 1k6mA1 ILE 57 HB 0.13 0.03 0.12 -0.04 1.89 2.13 1k6mA1 ILE 57 HG12 0.21 0.04 -0.03 -0.04 1.49 1.67 1k6mA1 ILE 57 HG13 0.30 0.07 0.09 -0.04 1.21 1.63 1k6mA1 ILE 57 HG23 0.13 -0.00 -0.13 -0.04 0.93 0.88 1k6mA1 ILE 57 HD13 0.13 -0.03 -0.10 -0.04 0.88 0.84 1k6mA1 SER 58 H 0.07 0.53 -0.19 -0.55 8.46 8.32 1k6mA1 SER 58 HA 0.06 0.02 0.32 -0.75 4.49 4.13 1k6mA1 SER 58 HB2 0.01 -0.01 0.21 -0.04 3.95 4.12 1k6mA1 SER 58 HB3 -0.02 -0.01 -0.09 -0.04 3.93 3.78 1k6mA1 THR 59 H -0.02 0.54 -0.19 -0.55 8.28 8.06 1k6mA1 THR 59 HA -0.05 -0.00 0.39 -0.75 4.39 3.97 1k6mA1 THR 59 HB -0.07 0.08 0.20 -0.04 4.32 4.48 1k6mA1 THR 59 HG23 -0.03 -0.01 -0.04 -0.04 1.22 1.10 1k6mA1 LYS 60 H -0.14 0.52 -0.04 -0.55 8.42 8.21 1k6mA1 LYS 60 HA -0.05 0.06 0.34 -0.75 4.32 3.92 1k6mA1 LYS 60 HB2 -0.11 0.02 0.14 -0.04 1.87 1.88 1k6mA1 LYS 60 HB3 0.16 0.02 -0.05 -0.04 1.79 1.88 1k6mA1 LYS 60 HG2 -0.18 0.02 0.05 -0.04 1.46 1.31 1k6mA1 LYS 60 HG3 -0.62 0.00 0.09 -0.04 1.46 0.90 1k6mA1 LYS 60 HD2 -0.34 0.03 -0.01 -0.04 1.69 1.33 1k6mA1 LYS 60 HD3 -0.42 -0.04 -0.05 -0.04 1.68 1.12 1k6mA1 LYS 60 HE2 -0.17 -0.01 -0.03 -0.04 2.99 2.74 1k6mA1 LYS 60 HE3 0.08 -0.04 -0.03 -0.04 2.99 2.95 1k6mA1 LEU 61 H 0.08 0.55 -0.23 -0.55 8.37 8.23 1k6mA1 LEU 61 HA -0.05 0.02 0.29 -0.75 4.35 3.86 1k6mA1 LEU 61 HB2 0.14 0.23 0.09 -0.04 1.64 2.06 1k6mA1 LEU 61 HB3 0.08 -0.00 -0.07 -0.04 1.64 1.61 1k6mA1 LEU 61 HG 0.23 0.01 -0.04 -0.04 1.64 1.80 1k6mA1 LEU 61 HD13 0.12 -0.02 -0.13 -0.04 0.93 0.86 1k6mA1 LEU 61 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 1k6mA1 THR 62 H 0.01 0.55 -0.21 -0.55 8.28 8.08 1k6mA1 THR 62 HA 0.01 -0.05 0.26 -0.75 4.39 3.86 1k6mA1 THR 62 HB -0.04 0.11 0.12 -0.04 4.32 4.47 1k6mA1 THR 62 HG23 -0.05 -0.07 -0.25 -0.04 1.22 0.81 1k6mA1 ARG 63 H -0.03 0.62 -0.13 -0.55 8.46 8.36 1k6mA1 ARG 63 HA -0.03 -0.01 0.37 -0.75 4.34 3.92 1k6mA1 ARG 63 HB2 -0.15 0.00 -0.05 -0.04 1.90 1.66 1k6mA1 ARG 63 HB3 -0.12 -0.01 0.06 -0.04 1.80 1.69 1k6mA1 ARG 63 HG2 -0.06 0.36 0.19 -0.04 1.67 2.12 1k6mA1 ARG 63 HG3 -0.10 -0.06 0.02 -0.04 1.67 1.48 1k6mA1 ARG 63 HD2 -0.08 -0.06 -0.01 -0.04 3.22 3.03 1k6mA1 ARG 63 HD3 -0.08 -0.11 -0.09 -0.04 3.22 2.90 1k6mA1 TYR 64 H 0.01 0.69 -0.05 -0.55 8.29 8.40 1k6mA1 TYR 64 HA 0.08 -0.00 0.37 -0.75 4.56 4.26 1k6mA1 TYR 64 HB2 -0.84 0.04 0.07 -0.04 3.06 2.29 1k6mA1 TYR 64 HB3 -0.72 0.07 0.17 -0.04 2.98 2.45 1k6mA1 TYR 64 HD2 -0.24 0.01 -0.10 -0.04 7.15 6.78 1k6mA1 TYR 64 HE2 -0.01 -0.02 -0.14 -0.04 6.85 6.63 1k6mA1 LEU 65 H -0.02 0.70 -0.10 -0.55 8.37 8.40 1k6mA1 LEU 65 HA -0.22 -0.06 0.24 -0.75 4.35 3.56 1k6mA1 LEU 65 HB2 -0.00 0.12 0.10 -0.04 1.64 1.82 1k6mA1 LEU 65 HB3 -0.01 0.03 -0.07 -0.04 1.64 1.55 1k6mA1 LEU 65 HG 0.06 0.11 -0.02 -0.04 1.64 1.74 1k6mA1 LEU 65 HD13 0.05 -0.03 -0.15 -0.04 0.93 0.76 1k6mA1 LEU 65 HD23 0.06 -0.03 -0.08 -0.04 0.89 0.80 1k6mA1 ASN 66 H -0.03 0.62 -0.10 -0.55 8.53 8.48 1k6mA1 ASN 66 HA -0.05 -0.02 0.30 -0.75 4.76 4.25 1k6mA1 ASN 66 HB2 -0.00 0.18 0.24 -0.04 2.88 3.26 1k6mA1 ASN 66 HB3 -0.01 -0.08 -0.00 -0.04 2.79 2.66 1k6mA1 ASN 66 HD21 -0.02 0.37 0.19 -0.04 7.03 7.53 1k6mA1 ASN 66 HD22 -0.03 -0.04 -0.04 -0.04 7.74 7.59 1k6mA1 PHE 67 H 0.11 0.81 -0.08 -0.55 8.34 8.62 1k6mA1 PHE 67 HA -0.04 -0.08 0.31 -0.75 4.62 4.06 1k6mA1 PHE 67 HB2 0.07 0.06 0.10 -0.04 3.15 3.34 1k6mA1 PHE 67 HB3 -0.12 0.18 0.15 -0.04 3.06 3.24 1k6mA1 PHE 67 HD2 -0.05 0.03 -0.12 -0.04 7.28 7.10 1k6mA1 PHE 67 HE2 -0.02 0.00 -0.10 -0.04 7.38 7.22 1k6mA1 PHE 67 HZ 0.00 -0.09 -0.11 -0.04 7.32 7.09 1k6mA1 ILE 68 H -0.19 0.43 -0.27 -0.55 8.25 7.67 1k6mA1 ILE 68 HA -0.22 0.12 0.68 -0.75 4.18 4.01 1k6mA1 ILE 68 HB -0.13 -0.08 0.15 -0.04 1.89 1.79 1k6mA1 ILE 68 HG12 -0.49 0.11 -0.05 -0.04 1.49 1.02 1k6mA1 ILE 68 HG13 -0.17 0.11 -0.17 -0.04 1.21 0.94 1k6mA1 ILE 68 HG23 -0.29 0.00 -0.06 -0.04 0.93 0.54 1k6mA1 ILE 68 HD13 -0.10 -0.05 -0.09 -0.04 0.88 0.60 1k6mA1 GLY 69 H -0.14 0.59 -0.55 -0.55 8.43 7.78 1k6mA1 GLY 69 HA2 -0.11 -0.04 0.28 -0.51 4.01 3.63 1k6mA1 GLY 69 HA3 -0.10 0.05 0.57 -0.51 4.01 4.02 1k6mA1 THR 70 H -0.10 0.76 -0.01 -0.55 8.28 8.38 1k6mA1 THR 70 HA -0.17 0.24 0.96 -0.75 4.39 4.67 1k6mA1 THR 70 HB -0.03 -0.01 -0.02 -0.04 4.32 4.22 1k6mA1 THR 70 HG23 0.08 -0.03 -0.29 -0.04 1.22 0.94 1k6mA1 PRO 71 HA -0.02 0.01 0.40 -0.51 4.44 4.32 1k6mA1 PRO 71 HB2 -0.06 -0.12 0.25 -0.04 2.28 2.30 1k6mA1 PRO 71 HB3 -0.03 0.04 0.08 -0.04 2.02 2.07 1k6mA1 PRO 71 HG2 -0.48 0.16 0.09 -0.04 2.03 1.75 1k6mA1 PRO 71 HG3 -0.22 0.01 0.04 -0.04 2.03 1.82 1k6mA1 PRO 71 HD2 -1.04 0.08 0.16 -0.04 3.68 2.84 1k6mA1 PRO 71 HD3 -0.40 0.37 -0.02 -0.04 3.65 3.56 1k6mA1 THR 72 H 0.05 0.22 0.33 -0.55 8.28 8.33 1k6mA1 THR 72 HA 0.21 0.32 1.11 -0.75 4.39 5.28 1k6mA1 THR 72 HB 0.03 0.07 0.15 -0.04 4.32 4.52 1k6mA1 THR 72 HG23 0.06 -0.03 -0.16 -0.04 1.22 1.05 1k6mA1 LYS 73 H 0.07 0.51 0.39 -0.55 8.42 8.83 1k6mA1 LYS 73 HA -0.22 0.15 0.84 -0.75 4.32 4.34 1k6mA1 LYS 73 HB2 -0.60 0.06 -0.14 -0.04 1.87 1.14 1k6mA1 LYS 73 HB3 -1.09 -0.03 0.02 -0.04 1.79 0.65 1k6mA1 LYS 73 HG2 -1.00 0.10 -0.10 -0.04 1.46 0.41 1k6mA1 LYS 73 HG3 -0.44 -0.03 0.14 -0.04 1.46 1.09 1k6mA1 LYS 73 HD2 -0.36 0.02 -0.02 -0.04 1.69 1.29 1k6mA1 LYS 73 HD3 -0.79 -0.02 -0.06 -0.04 1.68 0.77 1k6mA1 LYS 73 HE2 -0.66 0.01 -0.02 -0.04 2.99 2.28 1k6mA1 LYS 73 HE3 -0.35 -0.01 0.03 -0.04 2.99 2.62 1k6mA1 VAL 74 H -0.32 0.19 0.18 -0.55 8.24 7.74 1k6mA1 VAL 74 HA -0.06 0.19 1.01 -0.75 4.13 4.51 1k6mA1 VAL 74 HB -0.18 0.02 0.09 -0.04 2.12 2.01 1k6mA1 VAL 74 HG13 -0.08 -0.04 -0.22 -0.04 0.97 0.59 1k6mA1 VAL 74 HG23 -0.06 0.00 -0.16 -0.04 0.95 0.70 1k6mA1 PHE 75 H 0.11 0.63 0.29 -0.55 8.34 8.82 1k6mA1 PHE 75 HA -0.00 0.13 0.82 -0.75 4.62 4.81 1k6mA1 PHE 75 HB2 -0.21 -0.01 0.22 -0.04 3.15 3.11 1k6mA1 PHE 75 HB3 -0.14 -0.03 0.03 -0.04 3.06 2.89 1k6mA1 PHE 75 HD2 0.04 0.04 -0.07 -0.04 7.28 7.24 1k6mA1 PHE 75 HE2 -0.07 0.01 -0.13 -0.04 7.38 7.15 1k6mA1 PHE 75 HZ -0.33 0.04 -0.14 -0.04 7.32 6.84 1k6mA1 ASN 76 H 0.00 0.27 0.07 -0.55 8.53 8.33 1k6mA1 ASN 76 HA -0.04 0.22 0.88 -0.75 4.76 5.06 1k6mA1 ASN 76 HB2 -0.08 0.08 0.04 -0.04 2.88 2.88 1k6mA1 ASN 76 HB3 -0.06 0.03 0.17 -0.04 2.79 2.89 1k6mA1 ASN 76 HD21 -0.08 -0.04 -0.00 -0.04 7.03 6.86 1k6mA1 ASN 76 HD22 -0.09 0.05 0.01 -0.04 7.74 7.67 1k6mA1 LEU 77 H -0.06 0.69 0.35 -0.55 8.37 8.81 1k6mA1 LEU 77 HA 0.14 0.11 0.47 -0.75 4.35 4.32 1k6mA1 LEU 77 HB2 -0.01 0.01 0.26 -0.04 1.64 1.85 1k6mA1 LEU 77 HB3 0.05 -0.01 -0.00 -0.04 1.64 1.63 1k6mA1 LEU 77 HG -0.32 0.09 -0.06 -0.04 1.64 1.31 1k6mA1 LEU 77 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.90 1k6mA1 LEU 77 HD23 -0.35 0.00 -0.16 -0.04 0.89 0.34 1k6mA1 GLY 78 H 0.03 0.13 0.00 -0.55 8.43 8.05 1k6mA1 GLY 78 HA2 0.08 0.06 0.33 -0.51 4.01 3.97 1k6mA1 GLY 78 HA3 0.03 0.05 0.26 -0.51 4.01 3.84 1k6mA1 GLN 79 H 0.02 0.05 -0.65 -0.55 8.47 7.34 1k6mA1 GLN 79 HA -0.07 0.06 0.33 -0.75 4.36 3.93 1k6mA1 GLN 79 HB2 -0.11 0.27 0.19 -0.04 2.15 2.46 1k6mA1 GLN 79 HB3 -0.21 0.05 -0.00 -0.04 2.02 1.81 1k6mA1 GLN 79 HG2 -0.09 -0.01 -0.00 -0.04 2.40 2.26 1k6mA1 GLN 79 HG3 -0.09 -0.12 0.04 -0.04 2.39 2.18 1k6mA1 GLN 79 HE21 -0.15 0.08 0.02 -0.04 6.97 6.88 1k6mA1 GLN 79 HE22 -0.13 -0.13 0.04 -0.04 7.69 7.42 1k6mA1 TYR 80 H 0.20 0.25 0.02 -0.55 8.29 8.21 1k6mA1 TYR 80 HA -0.01 0.04 0.31 -0.75 4.56 4.16 1k6mA1 TYR 80 HB2 0.00 0.04 0.18 -0.04 3.06 3.24 1k6mA1 TYR 80 HB3 0.02 -0.03 0.00 -0.04 2.98 2.92 1k6mA1 TYR 80 HD2 -0.01 0.10 0.08 -0.04 7.15 7.28 1k6mA1 TYR 80 HE2 0.03 -0.04 -0.10 -0.04 6.85 6.70 1k6mA1 ARG 81 H 0.14 0.58 -0.23 -0.55 8.46 8.40 1k6mA1 ARG 81 HA 0.08 -0.07 0.27 -0.75 4.34 3.87 1k6mA1 ARG 81 HB2 0.10 -0.10 0.03 -0.04 1.90 1.89 1k6mA1 ARG 81 HB3 0.03 0.19 0.11 -0.04 1.80 2.09 1k6mA1 ARG 81 HG2 -0.20 0.11 -0.43 -0.04 1.67 1.11 1k6mA1 ARG 81 HG3 -0.16 -0.12 -0.02 -0.04 1.67 1.33 1k6mA1 ARG 81 HD2 -0.70 -0.04 -0.05 -0.04 3.22 2.39 1k6mA1 ARG 81 HD3 0.12 -0.07 -0.04 -0.04 3.22 3.20 1k6mA1 ARG 82 H -0.03 0.52 -0.14 -0.55 8.46 8.25 1k6mA1 ARG 82 HA -0.10 0.03 0.28 -0.75 4.34 3.79 1k6mA1 ARG 82 HB2 -0.06 0.12 0.14 -0.04 1.90 2.05 1k6mA1 ARG 82 HB3 -0.07 -0.02 0.03 -0.04 1.80 1.70 1k6mA1 ARG 82 HG2 -0.23 0.03 -0.02 -0.04 1.67 1.40 1k6mA1 ARG 82 HG3 -0.12 -0.02 0.02 -0.04 1.67 1.52 1k6mA1 ARG 82 HD2 -0.13 0.01 -0.06 -0.04 3.22 3.00 1k6mA1 ARG 82 HD3 -0.14 -0.14 -0.02 -0.04 3.22 2.87 1k6mA1 GLU 83 H -0.02 0.45 -0.42 -0.55 8.60 8.07 1k6mA1 GLU 83 HA -0.01 0.05 0.58 -0.75 4.29 4.15 1k6mA1 GLU 83 HB2 -0.07 -0.02 0.07 -0.04 2.09 2.03 1k6mA1 GLU 83 HB3 0.00 0.01 0.05 -0.04 1.99 2.01 1k6mA1 GLU 83 HG2 -0.01 -0.03 0.12 -0.04 2.34 2.38 1k6mA1 GLU 83 HG3 -0.03 0.01 0.09 -0.04 2.34 2.37 1k6mA1 ALA 84 H -0.00 0.43 -0.61 -0.55 8.40 7.67 1k6mA1 ALA 84 HA 0.03 0.10 0.87 -0.75 4.34 4.59 1k6mA1 ALA 84 HB3 0.06 -0.01 0.14 -0.04 1.41 1.55 1k6mA1 VAL 85 H 0.01 0.00 0.12 -0.55 8.24 7.82 1k6mA1 VAL 85 HA 0.02 0.05 0.43 -0.75 4.13 3.88 1k6mA1 VAL 85 HB -0.19 0.04 0.16 -0.04 2.12 2.09 1k6mA1 VAL 85 HG13 0.04 -0.10 0.08 -0.04 0.97 0.96 1k6mA1 VAL 85 HG23 0.24 -0.01 0.08 -0.04 0.95 1.22 1k6mA1 SER 86 H -0.15 -0.02 0.02 -0.55 8.46 7.76 1k6mA1 SER 86 HA -0.06 0.27 0.50 -0.75 4.49 4.44 1k6mA1 SER 86 HB2 0.05 0.12 -0.43 -0.04 3.95 3.64 1k6mA1 SER 86 HB3 0.08 -0.27 0.15 -0.04 3.93 3.85 1k6mA1 TYR 87 H 0.20 0.06 0.14 -0.55 8.29 8.13 1k6mA1 TYR 87 HA -0.12 0.30 1.00 -0.75 4.56 4.99 1k6mA1 TYR 87 HB2 -0.06 -0.09 0.21 -0.04 3.06 3.08 1k6mA1 TYR 87 HB3 -0.08 0.07 0.02 -0.04 2.98 2.95 1k6mA1 TYR 87 HD2 -0.06 -0.03 0.08 -0.04 7.15 7.10 1k6mA1 TYR 87 HE2 -0.03 0.11 0.04 -0.04 6.85 6.93 1k6mA1 LYS 88 H 0.07 0.03 0.13 -0.55 8.42 8.10 1k6mA1 LYS 88 HA 0.02 0.10 0.34 -0.75 4.32 4.03 1k6mA1 LYS 88 HB2 0.02 0.02 0.18 -0.04 1.87 2.05 1k6mA1 LYS 88 HB3 -0.00 -0.14 0.17 -0.04 1.79 1.79 1k6mA1 LYS 88 HG2 0.02 0.02 0.02 -0.04 1.46 1.47 1k6mA1 LYS 88 HG3 0.01 -0.05 -0.15 -0.04 1.46 1.23 1k6mA1 LYS 88 HD2 0.04 0.04 0.05 -0.04 1.69 1.78 1k6mA1 LYS 88 HD3 0.03 0.03 0.03 -0.04 1.68 1.73 1k6mA1 LYS 88 HE2 0.04 0.00 -0.02 -0.04 2.99 2.97 1k6mA1 LYS 88 HE3 0.06 -0.05 -0.06 -0.04 2.99 2.90 1k6mA1 ASN 89 H -0.03 0.05 0.07 -0.55 8.53 8.08 1k6mA1 ASN 89 HA 0.04 0.44 1.28 -0.75 4.76 5.77 1k6mA1 ASN 89 HB2 -0.12 0.04 0.11 -0.04 2.88 2.87 1k6mA1 ASN 89 HB3 -0.43 -0.46 0.16 -0.04 2.79 2.02 1k6mA1 ASN 89 HD21 0.09 0.07 -0.01 -0.04 7.03 7.14 1k6mA1 ASN 89 HD22 0.10 -0.09 0.10 -0.04 7.74 7.81 1k6mA1 TYR 90 H -0.03 0.22 0.22 -0.55 8.29 8.15 1k6mA1 TYR 90 HA 0.36 0.20 0.54 -0.75 4.56 4.91 1k6mA1 TYR 90 HB2 0.13 0.04 0.03 -0.04 3.06 3.22 1k6mA1 TYR 90 HB3 0.13 0.19 0.21 -0.04 2.98 3.47 1k6mA1 TYR 90 HD2 0.09 0.03 -0.14 -0.04 7.15 7.09 1k6mA1 TYR 90 HE2 0.05 0.03 -0.04 -0.04 6.85 6.85 1k6mA1 GLU 91 H -0.68 0.01 -0.22 -0.55 8.60 7.16 1k6mA1 GLU 91 HA -0.30 0.12 0.46 -0.75 4.29 3.82 1k6mA1 GLU 91 HB2 -0.31 -0.04 0.04 -0.04 2.09 1.74 1k6mA1 GLU 91 HB3 -0.19 0.06 -0.01 -0.04 1.99 1.80 1k6mA1 GLU 91 HG2 -0.30 0.04 0.04 -0.04 2.34 2.08 1k6mA1 GLU 91 HG3 -1.06 -0.05 0.04 -0.04 2.34 1.22 1k6mA1 PHE 92 H 0.00 0.26 -0.47 -0.55 8.34 7.58 1k6mA1 PHE 92 HA -0.22 0.01 0.38 -0.75 4.62 4.03 1k6mA1 PHE 92 HB2 -0.23 -0.06 0.05 -0.04 3.15 2.87 1k6mA1 PHE 92 HB3 -0.49 0.15 0.01 -0.04 3.06 2.68 1k6mA1 PHE 92 HD2 -0.90 -0.01 -0.14 -0.04 7.28 6.19 1k6mA1 PHE 92 HE2 -0.20 -0.02 0.01 -0.04 7.38 7.13 1k6mA1 PHE 92 HZ -0.11 -0.03 0.06 -0.04 7.32 7.20 1k6mA1 PHE 93 H 0.14 0.25 -0.79 -0.55 8.34 7.39 1k6mA1 PHE 93 HA -0.03 0.15 0.70 -0.75 4.62 4.69 1k6mA1 PHE 93 HB2 0.14 0.15 0.14 -0.04 3.15 3.54 1k6mA1 PHE 93 HB3 -0.00 -0.02 0.15 -0.04 3.06 3.14 1k6mA1 PHE 93 HD2 0.17 -0.02 0.04 -0.04 7.28 7.43 1k6mA1 PHE 93 HE2 0.18 0.01 -0.03 -0.04 7.38 7.50 1k6mA1 PHE 93 HZ 0.07 -0.00 -0.04 -0.04 7.32 7.31 1k6mA1 LEU 94 H -0.02 0.31 -0.34 -0.55 8.37 7.78 1k6mA1 LEU 94 HA 0.07 0.11 0.50 -0.75 4.35 4.27 1k6mA1 LEU 94 HB2 -0.05 0.32 0.26 -0.04 1.64 2.14 1k6mA1 LEU 94 HB3 -0.01 -0.20 0.03 -0.04 1.64 1.42 1k6mA1 LEU 94 HG 0.16 -0.02 0.05 -0.04 1.64 1.78 1k6mA1 LEU 94 HD13 0.03 -0.02 0.04 -0.04 0.93 0.95 1k6mA1 LEU 94 HD23 0.13 0.01 0.06 -0.04 0.89 1.05 1k6mA1 PRO 95 HA -0.07 0.12 0.38 -0.51 4.44 4.36 1k6mA1 PRO 95 HB2 -0.02 -0.01 0.03 -0.04 2.28 2.24 1k6mA1 PRO 95 HB3 -0.03 0.04 0.10 -0.04 2.02 2.09 1k6mA1 PRO 95 HG2 -0.00 0.03 0.13 -0.04 2.03 2.14 1k6mA1 PRO 95 HG3 -0.03 0.18 0.17 -0.04 2.03 2.31 1k6mA1 PRO 95 HD2 0.02 0.01 0.24 -0.04 3.68 3.91 1k6mA1 PRO 95 HD3 0.02 0.21 0.33 -0.04 3.65 4.16 1k6mA1 ASP 96 H -0.02 0.08 -0.22 -0.55 8.40 7.69 1k6mA1 ASP 96 HA -0.03 0.12 0.44 -0.75 4.63 4.40 1k6mA1 ASP 96 HB2 -0.02 0.01 0.08 -0.04 2.71 2.74 1k6mA1 ASP 96 HB3 -0.01 0.01 0.07 -0.04 2.70 2.73 1k6mA1 ASN 97 H -0.08 0.37 -0.53 -0.55 8.53 7.74 1k6mA1 ASN 97 HA -0.10 -0.01 0.47 -0.75 4.76 4.37 1k6mA1 ASN 97 HB2 -0.14 0.04 0.14 -0.04 2.88 2.88 1k6mA1 ASN 97 HB3 -0.24 0.16 0.20 -0.04 2.79 2.87 1k6mA1 ASN 97 HD21 -0.14 -0.08 -0.08 -0.04 7.03 6.69 1k6mA1 ASN 97 HD22 -0.15 0.36 -0.06 -0.04 7.74 7.85 1k6mA1 MET 98 H -0.08 0.53 0.31 -0.55 8.47 8.69 1k6mA1 MET 98 HA -0.09 0.10 0.34 -0.75 4.52 4.12 1k6mA1 MET 98 HB2 -0.05 -0.01 -0.05 -0.04 2.15 2.00 1k6mA1 MET 98 HB3 -0.05 0.04 0.09 -0.04 2.03 2.06 1k6mA1 MET 98 HG2 -0.04 -0.00 0.09 -0.04 2.63 2.64 1k6mA1 MET 98 HG3 -0.05 0.37 0.24 -0.04 2.56 3.08 1k6mA1 MET 98 HE3 -0.03 0.01 0.03 -0.04 2.10 2.07 1k6mA1 GLU 99 H -0.10 0.10 -0.13 -0.55 8.60 7.92 1k6mA1 GLU 99 HA -0.07 0.10 0.43 -0.75 4.29 4.00 1k6mA1 GLU 99 HB2 -0.06 0.04 0.10 -0.04 2.09 2.12 1k6mA1 GLU 99 HB3 -0.11 -0.05 0.07 -0.04 1.99 1.86 1k6mA1 GLU 99 HG2 -0.07 0.00 -0.22 -0.04 2.34 2.01 1k6mA1 GLU 99 HG3 -0.04 0.02 0.03 -0.04 2.34 2.31 1k6mA1 ALA 100 H -0.26 0.11 -0.27 -0.55 8.40 7.43 1k6mA1 ALA 100 HA -0.60 -0.02 0.45 -0.75 4.34 3.41 1k6mA1 ALA 100 HB3 -1.01 0.06 0.18 -0.04 1.41 0.60 1k6mA1 LEU 101 H -0.24 0.49 -0.12 -0.55 8.37 7.96 1k6mA1 LEU 101 HA -0.15 -0.01 0.36 -0.75 4.35 3.80 1k6mA1 LEU 101 HB2 -0.10 0.12 0.12 -0.04 1.64 1.74 1k6mA1 LEU 101 HB3 -0.07 -0.06 -0.02 -0.04 1.64 1.45 1k6mA1 LEU 101 HG -0.15 0.08 -0.04 -0.04 1.64 1.49 1k6mA1 LEU 101 HD13 -0.08 0.01 -0.22 -0.04 0.93 0.59 1k6mA1 LEU 101 HD23 -0.06 -0.03 -0.02 -0.04 0.89 0.74 1k6mA1 GLN 102 H -0.10 0.43 -0.38 -0.55 8.47 7.87 1k6mA1 GLN 102 HA -0.03 0.05 0.47 -0.75 4.36 4.09 1k6mA1 GLN 102 HB2 -0.05 0.17 0.19 -0.04 2.15 2.42 1k6mA1 GLN 102 HB3 -0.02 -0.01 -0.05 -0.04 2.02 1.91 1k6mA1 GLN 102 HG2 -0.03 0.02 0.02 -0.04 2.40 2.37 1k6mA1 GLN 102 HG3 -0.02 -0.00 0.02 -0.04 2.39 2.35 1k6mA1 GLN 102 HE21 -0.00 0.00 -0.01 -0.04 6.97 6.92 1k6mA1 GLN 102 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.63 1k6mA1 ILE 103 H -0.05 0.36 -0.03 -0.55 8.25 7.98 1k6mA1 ILE 103 HA 0.05 0.04 0.42 -0.75 4.18 3.93 1k6mA1 ILE 103 HB 0.05 0.24 0.30 -0.04 1.89 2.44 1k6mA1 ILE 103 HG12 0.15 -0.05 0.09 -0.04 1.49 1.64 1k6mA1 ILE 103 HG13 0.09 0.00 0.08 -0.04 1.21 1.34 1k6mA1 ILE 103 HG23 0.23 -0.02 -0.04 -0.04 0.93 1.06 1k6mA1 ILE 103 HD13 -0.01 0.10 0.11 -0.04 0.88 1.05 1k6mA1 ARG 104 H 0.01 0.59 -0.01 -0.55 8.46 8.49 1k6mA1 ARG 104 HA 0.12 -0.04 0.34 -0.75 4.34 4.00 1k6mA1 ARG 104 HB2 0.00 0.13 0.07 -0.04 1.90 2.06 1k6mA1 ARG 104 HB3 0.11 -0.09 0.03 -0.04 1.80 1.82 1k6mA1 ARG 104 HG2 0.28 -0.08 0.01 -0.04 1.67 1.84 1k6mA1 ARG 104 HG3 0.14 0.00 0.10 -0.04 1.67 1.86 1k6mA1 ARG 104 HD2 -0.36 0.04 -0.10 -0.04 3.22 2.76 1k6mA1 ARG 104 HD3 -0.28 0.04 -0.43 -0.04 3.22 2.51 1k6mA1 LYS 105 H 0.01 0.40 -0.58 -0.55 8.42 7.69 1k6mA1 LYS 105 HA 0.03 -0.03 0.53 -0.75 4.32 4.09 1k6mA1 LYS 105 HB2 -0.00 0.31 0.25 -0.04 1.87 2.38 1k6mA1 LYS 105 HB3 0.00 0.06 0.10 -0.04 1.79 1.92 1k6mA1 LYS 105 HG2 0.01 -0.08 0.08 -0.04 1.46 1.44 1k6mA1 LYS 105 HG3 0.00 -0.02 0.01 -0.04 1.46 1.42 1k6mA1 LYS 105 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 1k6mA1 LYS 105 HD3 0.01 -0.01 -0.12 -0.04 1.68 1.52 1k6mA1 LYS 105 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1k6mA1 LYS 105 HE3 0.01 -0.04 0.00 -0.04 2.99 2.93 1k6mA1 GLN 106 H 0.02 0.75 0.10 -0.55 8.47 8.80 1k6mA1 GLN 106 HA 0.02 0.02 0.53 -0.75 4.36 4.17 1k6mA1 GLN 106 HB2 0.03 0.16 0.22 -0.04 2.15 2.52 1k6mA1 GLN 106 HB3 0.04 -0.03 -0.00 -0.04 2.02 1.99 1k6mA1 GLN 106 HG2 0.02 -0.02 -0.01 -0.04 2.40 2.36 1k6mA1 GLN 106 HG3 0.03 -0.02 0.03 -0.04 2.39 2.39 1k6mA1 GLN 106 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 1k6mA1 GLN 106 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 1k6mA1 CYS 107 H 0.04 0.64 -0.07 -0.55 8.50 8.56 1k6mA1 CYS 107 HA 0.02 0.06 0.43 -0.75 4.58 4.33 1k6mA1 CYS 107 HB2 0.06 0.09 0.10 -0.04 2.97 3.19 1k6mA1 CYS 107 HB3 0.04 -0.08 -0.06 -0.04 2.97 2.83 1k6mA1 ALA 108 H 0.01 0.54 -0.17 -0.55 8.40 8.23 1k6mA1 ALA 108 HA -0.01 -0.03 0.39 -0.75 4.34 3.94 1k6mA1 ALA 108 HB3 0.07 0.05 0.12 -0.04 1.41 1.61 1k6mA1 LEU 109 H -0.01 0.35 -0.37 -0.55 8.37 7.80 1k6mA1 LEU 109 HA -0.04 0.04 0.42 -0.75 4.35 4.01 1k6mA1 LEU 109 HB2 0.01 0.09 0.11 -0.04 1.64 1.81 1k6mA1 LEU 109 HB3 0.02 -0.03 0.03 -0.04 1.64 1.62 1k6mA1 LEU 109 HG 0.01 0.32 0.13 -0.04 1.64 2.06 1k6mA1 LEU 109 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 1k6mA1 LEU 109 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78 1k6mA1 ALA 110 H -0.03 0.56 -0.14 -0.55 8.40 8.24 1k6mA1 ALA 110 HA 0.05 0.03 0.47 -0.75 4.34 4.13 1k6mA1 ALA 110 HB3 0.05 0.03 0.15 -0.04 1.41 1.60 1k6mA1 ALA 111 H -0.41 0.66 -0.06 -0.55 8.40 8.04 1k6mA1 ALA 111 HA -0.25 -0.02 0.31 -0.75 4.34 3.63 1k6mA1 ALA 111 HB3 -0.63 0.03 0.04 -0.04 1.41 0.80 1k6mA1 LEU 112 H -0.07 0.41 -0.37 -0.55 8.37 7.79 1k6mA1 LEU 112 HA -0.27 -0.01 0.40 -0.75 4.35 3.71 1k6mA1 LEU 112 HB2 -0.18 0.10 0.13 -0.04 1.64 1.65 1k6mA1 LEU 112 HB3 -0.89 -0.03 -0.01 -0.04 1.64 0.68 1k6mA1 LEU 112 HG -0.14 0.17 0.05 -0.04 1.64 1.67 1k6mA1 LEU 112 HD13 -0.26 -0.04 -0.11 -0.04 0.93 0.48 1k6mA1 LEU 112 HD23 -1.30 -0.02 -0.03 -0.04 0.89 -0.50 1k6mA1 LYS 113 H 0.03 0.61 -0.17 -0.55 8.42 8.33 1k6mA1 LYS 113 HA 0.19 -0.01 0.41 -0.75 4.32 4.16 1k6mA1 LYS 113 HB2 0.10 0.32 0.34 -0.04 1.87 2.59 1k6mA1 LYS 113 HB3 0.13 -0.08 0.03 -0.04 1.79 1.83 1k6mA1 LYS 113 HG2 0.11 -0.05 0.07 -0.04 1.46 1.55 1k6mA1 LYS 113 HG3 0.08 0.14 0.08 -0.04 1.46 1.72 1k6mA1 LYS 113 HD2 0.09 -0.01 0.04 -0.04 1.69 1.76 1k6mA1 LYS 113 HD3 0.10 -0.02 0.02 -0.04 1.68 1.73 1k6mA1 LYS 113 HE2 0.06 -0.00 -0.03 -0.04 2.99 2.98 1k6mA1 LYS 113 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.98 1k6mA1 ASP 114 H 0.11 0.49 -0.11 -0.55 8.40 8.35 1k6mA1 ASP 114 HA 0.19 -0.02 0.33 -0.75 4.63 4.38 1k6mA1 ASP 114 HB2 0.27 0.15 0.09 -0.04 2.71 3.18 1k6mA1 ASP 114 HB3 0.41 -0.03 -0.00 -0.04 2.70 3.04 1k6mA1 VAL 115 H -0.14 0.54 -0.20 -0.55 8.24 7.89 1k6mA1 VAL 115 HA -0.59 -0.02 0.30 -0.75 4.13 3.07 1k6mA1 VAL 115 HB -0.05 0.13 0.13 -0.04 2.12 2.29 1k6mA1 VAL 115 HG13 -0.06 -0.02 -0.14 -0.04 0.97 0.71 1k6mA1 VAL 115 HG23 -0.65 0.11 -0.05 -0.04 0.95 0.32 1k6mA1 HIS 116 H 0.32 0.64 -0.20 -0.55 8.41 8.62 1k6mA1 HIS 116 HA 0.16 0.05 0.37 -0.75 4.63 4.46 1k6mA1 HIS 116 HB2 -0.08 -0.01 0.10 -0.04 3.26 3.23 1k6mA1 HIS 116 HB3 0.06 0.18 0.24 -0.04 3.20 3.64 1k6mA1 HIS 116 HD2 0.01 -0.01 -0.06 -0.04 6.97 6.87 1k6mA1 HIS 116 HE1 -0.16 0.05 -0.03 -0.04 7.75 7.57 1k6mA1 ASN 117 H 0.12 0.58 0.03 -0.55 8.53 8.71 1k6mA1 ASN 117 HA -0.36 0.01 0.46 -0.75 4.76 4.12 1k6mA1 ASN 117 HB2 0.26 -0.02 0.10 -0.04 2.88 3.17 1k6mA1 ASN 117 HB3 0.18 0.08 0.10 -0.04 2.79 3.11 1k6mA1 ASN 117 HD21 0.15 -0.00 -0.15 -0.04 7.03 6.99 1k6mA1 ASN 117 HD22 0.14 -0.09 -0.09 -0.04 7.74 7.65 1k6mA1 TYR 118 H 0.17 0.54 -0.45 -0.55 8.29 8.00 1k6mA1 TYR 118 HA 0.07 0.01 0.48 -0.75 4.56 4.37 1k6mA1 TYR 118 HB2 0.29 -0.01 0.03 -0.04 3.06 3.33 1k6mA1 TYR 118 HB3 0.13 0.15 0.13 -0.04 2.98 3.35 1k6mA1 TYR 118 HD2 0.13 0.02 -0.10 -0.04 7.15 7.16 1k6mA1 TYR 118 HE2 0.08 0.10 -0.14 -0.04 6.85 6.85 1k6mA1 LEU 119 H -0.08 0.56 -0.02 -0.55 8.37 8.28 1k6mA1 LEU 119 HA -0.37 0.08 0.56 -0.75 4.35 3.87 1k6mA1 LEU 119 HB2 -0.47 0.06 0.02 -0.04 1.64 1.20 1k6mA1 LEU 119 HB3 -0.36 0.05 -0.03 -0.04 1.64 1.26 1k6mA1 LEU 119 HG 0.00 0.07 -0.05 -0.04 1.64 1.62 1k6mA1 LEU 119 HD13 -0.57 -0.02 -0.18 -0.04 0.93 0.12 1k6mA1 LEU 119 HD23 -0.08 -0.02 -0.53 -0.04 0.89 0.22 1k6mA1 SER 120 H -0.32 0.51 -0.00 -0.55 8.46 8.10 1k6mA1 SER 120 HA -0.17 0.24 0.87 -0.75 4.49 4.67 1k6mA1 SER 120 HB2 -1.21 0.11 0.05 -0.04 3.95 2.87 1k6mA1 SER 120 HB3 -0.61 -0.07 0.02 -0.04 3.93 3.23 1k6mA1 HIS 121 H -0.23 0.23 -0.00 -0.55 8.41 7.86 1k6mA1 HIS 121 HA -0.05 0.24 1.09 -0.75 4.63 5.16 1k6mA1 HIS 121 HB2 -0.04 0.09 0.19 -0.04 3.26 3.47 1k6mA1 HIS 121 HB3 -0.02 -0.05 0.07 -0.04 3.20 3.17 1k6mA1 HIS 121 HD2 -0.01 -0.05 -0.01 -0.04 6.97 6.85 1k6mA1 HIS 121 HE1 0.05 -0.00 -0.05 -0.04 7.75 7.70 1k6mA1 GLU 122 H -0.03 0.44 0.20 -0.55 8.60 8.67 1k6mA1 GLU 122 HA 0.02 0.10 0.63 -0.75 4.29 4.28 1k6mA1 GLU 122 HB2 0.01 0.09 0.26 -0.04 2.09 2.41 1k6mA1 GLU 122 HB3 0.06 -0.05 0.16 -0.04 1.99 2.12 1k6mA1 GLU 122 HG2 0.09 -0.03 -0.01 -0.04 2.34 2.34 1k6mA1 GLU 122 HG3 0.11 0.08 -0.02 -0.04 2.34 2.47 1k6mA1 GLU 123 H -0.11 0.03 -0.53 -0.55 8.60 7.45 1k6mA1 GLU 123 HA -0.09 0.12 0.21 -0.75 4.29 3.78 1k6mA1 GLU 123 HB2 -0.03 0.15 -0.43 -0.04 2.09 1.74 1k6mA1 GLU 123 HB3 0.00 -0.06 0.24 -0.04 1.99 2.13 1k6mA1 GLU 123 HG2 -0.00 0.02 0.01 -0.04 2.34 2.33 1k6mA1 GLU 123 HG3 -0.02 0.03 -0.14 -0.04 2.34 2.17 1k6mA1 GLY 124 H -0.53 0.53 0.04 -0.55 8.43 7.92 1k6mA1 GLY 124 HA2 -0.28 0.04 0.47 -0.51 4.01 3.73 1k6mA1 GLY 124 HA3 -1.41 -0.08 0.13 -0.51 4.01 2.13 1k6mA1 HIS 125 H 0.13 0.57 0.31 -0.55 8.41 8.87 1k6mA1 HIS 125 HA -0.07 0.25 0.97 -0.75 4.63 5.03 1k6mA1 HIS 125 HB2 -0.00 0.06 0.03 -0.04 3.26 3.31 1k6mA1 HIS 125 HB3 -0.01 -0.09 -0.07 -0.04 3.20 2.98 1k6mA1 HIS 125 HD2 -0.03 -0.07 0.00 -0.04 6.97 6.83 1k6mA1 HIS 125 HE1 -0.05 -0.01 -0.01 -0.04 7.75 7.64 1k6mA1 VAL 126 H 0.22 0.43 0.28 -0.55 8.24 8.61 1k6mA1 VAL 126 HA 0.09 0.29 0.99 -0.75 4.13 4.75 1k6mA1 VAL 126 HB 0.12 -0.02 -0.03 -0.04 2.12 2.15 1k6mA1 VAL 126 HG13 0.10 -0.03 -0.34 -0.04 0.97 0.66 1k6mA1 VAL 126 HG23 0.08 -0.01 -0.28 -0.04 0.95 0.70 1k6mA1 ALA 127 H 0.12 0.75 0.39 -0.55 8.40 9.11 1k6mA1 ALA 127 HA 0.40 0.19 1.01 -0.75 4.34 5.19 1k6mA1 ALA 127 HB3 0.13 -0.00 0.04 -0.04 1.41 1.54 1k6mA1 VAL 128 H 0.26 0.69 0.34 -0.55 8.24 8.99 1k6mA1 VAL 128 HA 0.17 0.16 1.05 -0.75 4.13 4.75 1k6mA1 VAL 128 HB 0.09 -0.09 0.15 -0.04 2.12 2.22 1k6mA1 VAL 128 HG13 0.10 -0.02 -0.15 -0.04 0.97 0.86 1k6mA1 VAL 128 HG23 0.10 0.03 -0.16 -0.04 0.95 0.88 1k6mA1 PHE 129 H 0.24 0.82 0.34 -0.55 8.34 9.19 1k6mA1 PHE 129 HA 0.09 0.12 0.76 -0.75 4.62 4.83 1k6mA1 PHE 129 HB2 -0.03 0.07 0.06 -0.04 3.15 3.21 1k6mA1 PHE 129 HB3 -0.01 -0.08 0.24 -0.04 3.06 3.17 1k6mA1 PHE 129 HD2 -0.10 -0.01 -0.11 -0.04 7.28 7.02 1k6mA1 PHE 129 HE2 -0.19 -0.03 -0.17 -0.04 7.38 6.94 1k6mA1 PHE 129 HZ -0.20 0.14 0.01 -0.04 7.32 7.22 1k6mA1 ASP 130 H -0.10 0.67 0.30 -0.55 8.40 8.73 1k6mA1 ASP 130 HA 0.03 0.13 0.85 -0.75 4.63 4.89 1k6mA1 ASP 130 HB2 -0.00 0.06 -0.05 -0.04 2.71 2.67 1k6mA1 ASP 130 HB3 -0.05 -0.03 0.13 -0.04 2.70 2.72 1k6mA1 ALA 131 H 0.05 0.59 0.24 -0.55 8.40 8.73 1k6mA1 ALA 131 HA -0.00 -0.03 0.53 -0.75 4.34 4.09 1k6mA1 ALA 131 HB3 0.05 0.03 -0.06 -0.04 1.41 1.39 1k6mA1 THR 132 H 0.00 0.09 0.13 -0.55 8.28 7.96 1k6mA1 THR 132 HA -0.07 0.24 0.44 -0.75 4.39 4.24 1k6mA1 THR 132 HB -0.17 0.09 0.03 -0.04 4.32 4.22 1k6mA1 THR 132 HG23 -0.59 0.01 0.06 -0.04 1.22 0.66 1k6mA1 ASN 133 H 0.12 0.00 -0.08 -0.55 8.53 8.03 1k6mA1 ASN 133 HA 0.14 -0.07 0.26 -0.75 4.76 4.33 1k6mA1 ASN 133 HB2 0.15 0.37 0.01 -0.04 2.88 3.37 1k6mA1 ASN 133 HB3 0.17 -0.05 0.12 -0.04 2.79 2.99 1k6mA1 ASN 133 HD21 0.38 -0.11 -0.08 -0.04 7.03 7.17 1k6mA1 ASN 133 HD22 0.19 0.87 0.06 -0.04 7.74 8.82 1k6mA1 THR 134 H 0.12 -0.01 -0.27 -0.55 8.28 7.57 1k6mA1 THR 134 HA 0.17 0.22 0.37 -0.75 4.39 4.40 1k6mA1 THR 134 HB 0.17 0.05 -0.06 -0.04 4.32 4.44 1k6mA1 THR 134 HG23 -0.47 0.03 -0.18 -0.04 1.22 0.55 1k6mA1 THR 135 H 0.11 -0.01 -0.23 -0.55 8.28 7.60 1k6mA1 THR 135 HA 0.09 0.35 1.00 -0.75 4.39 5.07 1k6mA1 THR 135 HB 0.05 0.00 0.10 -0.04 4.32 4.44 1k6mA1 THR 135 HG23 0.08 0.07 -0.06 -0.04 1.22 1.27 1k6mA1 ARG 136 H 0.03 0.27 0.19 -0.55 8.46 8.40 1k6mA1 ARG 136 HA 0.00 0.14 0.32 -0.75 4.34 4.05 1k6mA1 ARG 136 HB2 0.01 -0.02 0.04 -0.04 1.90 1.89 1k6mA1 ARG 136 HB3 0.01 0.04 0.05 -0.04 1.80 1.86 1k6mA1 ARG 136 HG2 -0.01 0.13 0.08 -0.04 1.67 1.83 1k6mA1 ARG 136 HG3 0.00 0.00 0.11 -0.04 1.67 1.74 1k6mA1 ARG 136 HD2 -0.02 0.03 0.01 -0.04 3.22 3.19 1k6mA1 ARG 136 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 1k6mA1 GLU 137 H 0.03 0.06 -0.27 -0.55 8.60 7.88 1k6mA1 GLU 137 HA 0.03 0.11 0.33 -0.75 4.29 4.01 1k6mA1 GLU 137 HB2 0.02 0.02 0.08 -0.04 2.09 2.18 1k6mA1 GLU 137 HB3 0.03 -0.08 0.05 -0.04 1.99 1.95 1k6mA1 GLU 137 HG2 0.02 0.01 -0.07 -0.04 2.34 2.26 1k6mA1 GLU 137 HG3 0.02 0.04 0.00 -0.04 2.34 2.35 1k6mA1 ARG 138 H 0.05 0.05 -0.16 -0.55 8.46 7.85 1k6mA1 ARG 138 HA 0.04 0.05 0.36 -0.75 4.34 4.04 1k6mA1 ARG 138 HB2 0.07 -0.03 0.09 -0.04 1.90 1.99 1k6mA1 ARG 138 HB3 0.09 0.11 0.07 -0.04 1.80 2.02 1k6mA1 ARG 138 HG2 0.12 -0.13 -0.02 -0.04 1.67 1.60 1k6mA1 ARG 138 HG3 0.08 0.09 -0.36 -0.04 1.67 1.43 1k6mA1 ARG 138 HD2 0.04 0.01 0.05 -0.04 3.22 3.27 1k6mA1 ARG 138 HD3 0.07 0.00 0.03 -0.04 3.22 3.28 1k6mA1 ARG 139 H 0.07 0.48 -0.22 -0.55 8.46 8.23 1k6mA1 ARG 139 HA 0.13 0.02 0.42 -0.75 4.34 4.15 1k6mA1 ARG 139 HB2 0.05 0.11 0.07 -0.04 1.90 2.09 1k6mA1 ARG 139 HB3 0.18 -0.02 -0.02 -0.04 1.80 1.90 1k6mA1 ARG 139 HG2 0.29 -0.01 -0.00 -0.04 1.67 1.91 1k6mA1 ARG 139 HG3 0.11 0.03 -0.02 -0.04 1.67 1.75 1k6mA1 ARG 139 HD2 -0.08 -0.06 -0.10 -0.04 3.22 2.95 1k6mA1 ARG 139 HD3 -0.22 -0.04 -0.08 -0.04 3.22 2.84 1k6mA1 SER 140 H 0.05 0.53 -0.22 -0.55 8.46 8.28 1k6mA1 SER 140 HA 0.07 0.01 0.43 -0.75 4.49 4.25 1k6mA1 SER 140 HB2 0.03 0.07 0.11 -0.04 3.95 4.12 1k6mA1 SER 140 HB3 0.04 -0.05 0.04 -0.04 3.93 3.93 1k6mA1 LEU 141 H 0.03 0.47 -0.12 -0.55 8.37 8.20 1k6mA1 LEU 141 HA 0.02 0.00 0.37 -0.75 4.35 3.99 1k6mA1 LEU 141 HB2 0.01 0.01 0.17 -0.04 1.64 1.80 1k6mA1 LEU 141 HB3 -0.03 0.09 0.10 -0.04 1.64 1.76 1k6mA1 LEU 141 HG 0.01 -0.03 0.02 -0.04 1.64 1.60 1k6mA1 LEU 141 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1k6mA1 LEU 141 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 1k6mA1 ILE 142 H -0.01 0.39 -0.29 -0.55 8.25 7.79 1k6mA1 ILE 142 HA -0.13 0.00 0.41 -0.75 4.18 3.70 1k6mA1 ILE 142 HB -0.00 0.18 0.20 -0.04 1.89 2.23 1k6mA1 ILE 142 HG12 -0.57 -0.04 -0.02 -0.04 1.49 0.82 1k6mA1 ILE 142 HG13 -0.14 0.15 0.05 -0.04 1.21 1.23 1k6mA1 ILE 142 HG23 -0.23 -0.01 -0.13 -0.04 0.93 0.52 1k6mA1 ILE 142 HD13 -0.10 -0.03 -0.07 -0.04 0.88 0.63 1k6mA1 LEU 143 H 0.09 0.87 0.14 -0.55 8.37 8.91 1k6mA1 LEU 143 HA 0.10 0.02 0.36 -0.75 4.35 4.08 1k6mA1 LEU 143 HB2 0.10 0.04 0.14 -0.04 1.64 1.88 1k6mA1 LEU 143 HB3 0.11 -0.02 0.04 -0.04 1.64 1.73 1k6mA1 LEU 143 HG 0.24 0.02 0.06 -0.04 1.64 1.92 1k6mA1 LEU 143 HD13 0.16 -0.03 -0.21 -0.04 0.93 0.81 1k6mA1 LEU 143 HD23 0.24 -0.00 0.01 -0.04 0.89 1.09 1k6mA1 GLN 144 H 0.06 0.50 -0.60 -0.55 8.47 7.89 1k6mA1 GLN 144 HA 0.02 -0.01 0.40 -0.75 4.36 4.01 1k6mA1 GLN 144 HB2 0.03 -0.08 0.06 -0.04 2.15 2.12 1k6mA1 GLN 144 HB3 0.05 0.25 0.24 -0.04 2.02 2.52 1k6mA1 GLN 144 HG2 0.04 -0.04 0.03 -0.04 2.40 2.39 1k6mA1 GLN 144 HG3 0.03 0.02 -0.39 -0.04 2.39 2.01 1k6mA1 GLN 144 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.86 1k6mA1 GLN 144 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.60 1k6mA1 PHE 145 H 0.18 0.61 0.12 -0.55 8.34 8.69 1k6mA1 PHE 145 HA -0.08 -0.03 0.39 -0.75 4.62 4.14 1k6mA1 PHE 145 HB2 -0.00 -0.03 0.13 -0.04 3.15 3.20 1k6mA1 PHE 145 HB3 -0.03 0.10 0.24 -0.04 3.06 3.33 1k6mA1 PHE 145 HD2 0.12 0.02 -0.11 -0.04 7.28 7.27 1k6mA1 PHE 145 HE2 0.16 0.00 -0.14 -0.04 7.38 7.36 1k6mA1 PHE 145 HZ 0.12 -0.00 -0.02 -0.04 7.32 7.38 1k6mA1 ALA 146 H 0.25 0.77 -0.23 -0.55 8.40 8.64 1k6mA1 ALA 146 HA 0.09 -0.04 0.28 -0.75 4.34 3.91 1k6mA1 ALA 146 HB3 0.15 0.08 0.02 -0.04 1.41 1.62 1k6mA1 LYS 147 H -0.01 0.69 -0.05 -0.55 8.42 8.50 1k6mA1 LYS 147 HA -0.06 -0.03 0.37 -0.75 4.32 3.84 1k6mA1 LYS 147 HB2 -0.01 0.05 0.20 -0.04 1.87 2.07 1k6mA1 LYS 147 HB3 -0.06 0.06 0.21 -0.04 1.79 1.96 1k6mA1 LYS 147 HG2 -0.05 -0.06 -0.05 -0.04 1.46 1.26 1k6mA1 LYS 147 HG3 -0.06 -0.00 0.02 -0.04 1.46 1.38 1k6mA1 LYS 147 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 1k6mA1 LYS 147 HD3 0.01 -0.05 0.00 -0.04 1.68 1.60 1k6mA1 LYS 147 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1k6mA1 LYS 147 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1k6mA1 GLU 148 H -0.24 0.70 -0.11 -0.55 8.60 8.40 1k6mA1 GLU 148 HA -0.27 -0.05 0.39 -0.75 4.29 3.61 1k6mA1 GLU 148 HB2 -0.56 0.12 0.19 -0.04 2.09 1.81 1k6mA1 GLU 148 HB3 -0.87 -0.04 -0.02 -0.04 1.99 1.02 1k6mA1 GLU 148 HG2 -0.25 -0.05 0.02 -0.04 2.34 2.02 1k6mA1 GLU 148 HG3 -0.19 -0.03 0.02 -0.04 2.34 2.10 1k6mA1 HIS 149 H -0.76 0.57 -0.04 -0.55 8.41 7.64 1k6mA1 HIS 149 HA -0.39 0.10 0.69 -0.75 4.63 4.28 1k6mA1 HIS 149 HB2 -1.84 0.01 0.00 -0.04 3.26 1.39 1k6mA1 HIS 149 HB3 -0.82 -0.03 0.10 -0.04 3.20 2.41 1k6mA1 HIS 149 HD2 -2.28 0.01 -0.08 -0.04 6.97 4.58 1k6mA1 HIS 149 HE1 -0.46 -0.05 -0.04 -0.04 7.75 7.15 1k6mA1 GLY 150 H -0.28 0.39 -0.32 -0.55 8.43 7.67 1k6mA1 GLY 150 HA2 -0.08 -0.02 0.27 -0.51 4.01 3.67 1k6mA1 GLY 150 HA3 -0.09 -0.01 0.45 -0.51 4.01 3.85 1k6mA1 TYR 151 H -0.09 0.37 -0.04 -0.55 8.29 7.97 1k6mA1 TYR 151 HA 0.01 0.27 0.71 -0.75 4.56 4.80 1k6mA1 TYR 151 HB2 0.06 -0.13 -0.06 -0.04 3.06 2.88 1k6mA1 TYR 151 HB3 0.05 -0.00 -0.22 -0.04 2.98 2.77 1k6mA1 TYR 151 HD2 0.09 0.04 -0.27 -0.04 7.15 6.96 1k6mA1 TYR 151 HE2 -0.08 -0.01 -0.16 -0.04 6.85 6.56 1k6mA1 LYS 152 H 0.13 0.64 0.22 -0.55 8.42 8.85 1k6mA1 LYS 152 HA 0.09 0.05 0.56 -0.75 4.32 4.27 1k6mA1 LYS 152 HB2 0.07 0.14 0.15 -0.04 1.87 2.20 1k6mA1 LYS 152 HB3 0.08 -0.09 0.08 -0.04 1.79 1.82 1k6mA1 LYS 152 HG2 0.06 -0.03 0.03 -0.04 1.46 1.49 1k6mA1 LYS 152 HG3 0.06 0.12 0.01 -0.04 1.46 1.61 1k6mA1 LYS 152 HD2 0.06 -0.12 0.02 -0.04 1.69 1.61 1k6mA1 LYS 152 HD3 0.04 -0.03 0.01 -0.04 1.68 1.67 1k6mA1 LYS 152 HE2 0.03 0.15 0.07 -0.04 2.99 3.20 1k6mA1 LYS 152 HE3 0.04 0.01 0.01 -0.04 2.99 3.00 1k6mA1 VAL 153 H 0.10 0.20 0.22 -0.55 8.24 8.21 1k6mA1 VAL 153 HA 0.03 0.29 1.00 -0.75 4.13 4.70 1k6mA1 VAL 153 HB 0.07 -0.05 0.08 -0.04 2.12 2.18 1k6mA1 VAL 153 HG13 -0.42 -0.01 -0.10 -0.04 0.97 0.39 1k6mA1 VAL 153 HG23 0.07 0.03 -0.29 -0.04 0.95 0.72 1k6mA1 PHE 154 H 0.01 0.62 0.39 -0.55 8.34 8.81 1k6mA1 PHE 154 HA 0.11 0.35 0.88 -0.75 4.62 5.20 1k6mA1 PHE 154 HB2 0.04 -0.03 -0.14 -0.04 3.15 2.98 1k6mA1 PHE 154 HB3 0.02 -0.03 0.04 -0.04 3.06 3.04 1k6mA1 PHE 154 HD2 0.07 -0.03 -0.22 -0.04 7.28 7.06 1k6mA1 PHE 154 HE2 0.06 -0.00 -0.21 -0.04 7.38 7.19 1k6mA1 PHE 154 HZ 0.07 -0.00 -0.21 -0.04 7.32 7.14 1k6mA1 PHE 155 H -0.20 0.49 0.42 -0.55 8.34 8.50 1k6mA1 PHE 155 HA -0.02 0.21 1.16 -0.75 4.62 5.22 1k6mA1 PHE 155 HB2 -0.07 -0.06 0.09 -0.04 3.15 3.07 1k6mA1 PHE 155 HB3 -0.06 0.03 -0.06 -0.04 3.06 2.92 1k6mA1 PHE 155 HD2 -0.01 0.21 -0.03 -0.04 7.28 7.41 1k6mA1 PHE 155 HE2 0.00 -0.01 -0.06 -0.04 7.38 7.27 1k6mA1 PHE 155 HZ 0.00 -0.00 -0.06 -0.04 7.32 7.22 1k6mA1 ILE 156 H 0.13 0.84 0.30 -0.55 8.25 8.97 1k6mA1 ILE 156 HA 0.06 0.27 1.05 -0.75 4.18 4.81 1k6mA1 ILE 156 HB 0.13 -0.08 0.08 -0.04 1.89 1.98 1k6mA1 ILE 156 HG12 0.34 0.07 -0.14 -0.04 1.49 1.71 1k6mA1 ILE 156 HG13 0.29 -0.06 -0.48 -0.04 1.21 0.92 1k6mA1 ILE 156 HG23 0.13 -0.01 -0.16 -0.04 0.93 0.86 1k6mA1 ILE 156 HD13 0.23 -0.01 -0.17 -0.04 0.88 0.89 1k6mA1 GLU 157 H 0.02 0.64 0.33 -0.55 8.60 9.04 1k6mA1 GLU 157 HA 0.04 0.38 1.25 -0.75 4.29 5.19 1k6mA1 GLU 157 HB2 -0.05 -0.01 -0.02 -0.04 2.09 1.97 1k6mA1 GLU 157 HB3 -0.11 -0.08 0.18 -0.04 1.99 1.94 1k6mA1 GLU 157 HG2 0.00 -0.03 -0.31 -0.04 2.34 1.95 1k6mA1 GLU 157 HG3 0.07 0.15 -0.13 -0.04 2.34 2.39 1k6mA1 SER 158 H 0.02 0.49 0.30 -0.55 8.46 8.72 1k6mA1 SER 158 HA -0.03 0.16 0.89 -0.75 4.49 4.76 1k6mA1 SER 158 HB2 0.05 -0.01 -0.03 -0.04 3.95 3.91 1k6mA1 SER 158 HB3 0.02 -0.10 0.12 -0.04 3.93 3.93 1k6mA1 ILE 159 H -0.11 0.85 0.39 -0.55 8.25 8.83 1k6mA1 ILE 159 HA 0.07 0.12 0.98 -0.75 4.18 4.59 1k6mA1 ILE 159 HB -0.12 0.07 0.13 -0.04 1.89 1.92 1k6mA1 ILE 159 HG12 0.11 -0.00 -0.07 -0.04 1.49 1.50 1k6mA1 ILE 159 HG13 0.01 -0.02 -0.45 -0.04 1.21 0.71 1k6mA1 ILE 159 HG23 0.23 -0.03 -0.13 -0.04 0.93 0.96 1k6mA1 ILE 159 HD13 -0.16 0.00 -0.08 -0.04 0.88 0.60 1k6mA1 CYS 160 H 0.07 0.30 0.13 -0.55 8.50 8.45 1k6mA1 CYS 160 HA 0.07 0.01 0.72 -0.75 4.58 4.62 1k6mA1 CYS 160 HB2 0.03 0.03 -0.07 -0.04 2.97 2.91 1k6mA1 CYS 160 HB3 0.02 0.09 0.08 -0.04 2.97 3.12 1k6mA1 ASN 161 H 0.05 0.18 0.03 -0.55 8.53 8.25 1k6mA1 ASN 161 HA 0.04 0.25 0.92 -0.75 4.76 5.22 1k6mA1 ASN 161 HB2 0.04 0.02 0.17 -0.04 2.88 3.06 1k6mA1 ASN 161 HB3 0.03 0.04 0.17 -0.04 2.79 3.00 1k6mA1 ASN 161 HD21 0.11 0.01 -0.11 -0.04 7.03 7.00 1k6mA1 ASN 161 HD22 0.07 0.11 -0.04 -0.04 7.74 7.83 1k6mA1 ASP 162 H 0.02 0.25 -0.23 -0.55 8.40 7.89 1k6mA1 ASP 162 HA 0.01 0.30 0.92 -0.75 4.63 5.10 1k6mA1 ASP 162 HB2 0.01 0.11 -0.00 -0.04 2.71 2.78 1k6mA1 ASP 162 HB3 0.00 -0.07 0.16 -0.04 2.70 2.76 1k6mA1 PRO 163 HA 0.01 0.09 0.37 -0.51 4.44 4.40 1k6mA1 PRO 163 HB2 -0.00 0.05 0.00 -0.04 2.28 2.29 1k6mA1 PRO 163 HB3 0.00 0.06 0.08 -0.04 2.02 2.13 1k6mA1 PRO 163 HG2 0.00 0.08 0.07 -0.04 2.03 2.15 1k6mA1 PRO 163 HG3 0.01 0.08 0.04 -0.04 2.03 2.12 1k6mA1 PRO 163 HD2 0.00 0.09 0.21 -0.04 3.68 3.94 1k6mA1 PRO 163 HD3 0.01 0.31 0.08 -0.04 3.65 4.01 1k6mA1 GLY 164 H -0.00 0.12 -0.29 -0.55 8.43 7.71 1k6mA1 GLY 164 HA2 -0.01 0.09 0.39 -0.51 4.01 3.97 1k6mA1 GLY 164 HA3 -0.01 0.09 0.28 -0.51 4.01 3.86 1k6mA1 ILE 165 H -0.01 0.06 -0.11 -0.55 8.25 7.64 1k6mA1 ILE 165 HA -0.03 0.07 0.30 -0.75 4.18 3.77 1k6mA1 ILE 165 HB -0.01 0.01 0.10 -0.04 1.89 1.96 1k6mA1 ILE 165 HG12 -0.01 -0.04 0.06 -0.04 1.49 1.45 1k6mA1 ILE 165 HG13 -0.00 -0.09 0.08 -0.04 1.21 1.16 1k6mA1 ILE 165 HG23 -0.03 0.01 -0.06 -0.04 0.93 0.82 1k6mA1 ILE 165 HD13 -0.01 0.02 -0.03 -0.04 0.88 0.82 1k6mA1 ILE 166 H -0.01 0.45 -0.20 -0.55 8.25 7.94 1k6mA1 ILE 166 HA -0.02 0.09 0.38 -0.75 4.18 3.89 1k6mA1 ILE 166 HB 0.01 -0.00 0.08 -0.04 1.89 1.94 1k6mA1 ILE 166 HG12 0.02 0.06 0.01 -0.04 1.49 1.54 1k6mA1 ILE 166 HG13 0.01 0.03 0.01 -0.04 1.21 1.22 1k6mA1 ILE 166 HG23 0.04 0.00 -0.04 -0.04 0.93 0.89 1k6mA1 ILE 166 HD13 0.02 0.12 -0.10 -0.04 0.88 0.87 1k6mA1 ALA 167 H -0.02 0.63 -0.11 -0.55 8.40 8.36 1k6mA1 ALA 167 HA -0.03 -0.05 0.42 -0.75 4.34 3.93 1k6mA1 ALA 167 HB3 -0.02 0.02 0.16 -0.04 1.41 1.54 1k6mA1 GLU 168 H -0.04 0.58 -0.01 -0.55 8.60 8.58 1k6mA1 GLU 168 HA -0.06 -0.01 0.44 -0.75 4.29 3.90 1k6mA1 GLU 168 HB2 -0.04 -0.02 0.10 -0.04 2.09 2.09 1k6mA1 GLU 168 HB3 -0.05 0.15 0.15 -0.04 1.99 2.20 1k6mA1 GLU 168 HG2 -0.06 0.04 -0.02 -0.04 2.34 2.25 1k6mA1 GLU 168 HG3 -0.08 -0.04 -0.31 -0.04 2.34 1.87 1k6mA1 ASN 169 H -0.06 0.54 -0.17 -0.55 8.53 8.29 1k6mA1 ASN 169 HA -0.11 -0.00 0.30 -0.75 4.76 4.20 1k6mA1 ASN 169 HB2 -0.06 0.21 0.21 -0.04 2.88 3.20 1k6mA1 ASN 169 HB3 -0.07 -0.20 -0.02 -0.04 2.79 2.45 1k6mA1 ASN 169 HD21 -0.05 -0.05 -0.18 -0.04 7.03 6.72 1k6mA1 ASN 169 HD22 -0.03 0.32 -0.15 -0.04 7.74 7.84 1k6mA1 ILE 170 H -0.11 0.62 -0.11 -0.55 8.25 8.10 1k6mA1 ILE 170 HA -0.35 -0.10 0.47 -0.75 4.18 3.45 1k6mA1 ILE 170 HB -0.17 0.00 -0.02 -0.04 1.89 1.66 1k6mA1 ILE 170 HG12 -0.08 0.27 0.24 -0.04 1.49 1.88 1k6mA1 ILE 170 HG13 -0.07 0.08 0.26 -0.04 1.21 1.45 1k6mA1 ILE 170 HG23 -0.51 -0.04 -0.01 -0.04 0.93 0.33 1k6mA1 ILE 170 HD13 0.06 -0.05 -0.07 -0.04 0.88 0.77 1k6mA1 ARG 171 H -0.11 0.64 -0.01 -0.55 8.46 8.43 1k6mA1 ARG 171 HA -0.10 -0.05 0.39 -0.75 4.34 3.82 1k6mA1 ARG 171 HB2 -0.07 0.10 0.30 -0.04 1.90 2.19 1k6mA1 ARG 171 HB3 -0.07 0.03 0.04 -0.04 1.80 1.76 1k6mA1 ARG 171 HG2 -0.05 -0.01 0.03 -0.04 1.67 1.59 1k6mA1 ARG 171 HG3 -0.06 -0.07 0.04 -0.04 1.67 1.54 1k6mA1 ARG 171 HD2 -0.05 -0.01 -0.05 -0.04 3.22 3.07 1k6mA1 ARG 171 HD3 -0.04 0.01 -0.01 -0.04 3.22 3.13 1k6mA1 GLN 172 H -0.10 0.89 0.10 -0.55 8.47 8.82 1k6mA1 GLN 172 HA -0.09 0.01 0.35 -0.75 4.36 3.87 1k6mA1 GLN 172 HB2 -0.11 0.17 0.09 -0.04 2.15 2.25 1k6mA1 GLN 172 HB3 -0.14 -0.05 -0.01 -0.04 2.02 1.77 1k6mA1 GLN 172 HG2 -0.10 0.01 0.05 -0.04 2.40 2.32 1k6mA1 GLN 172 HG3 -0.09 -0.03 0.02 -0.04 2.39 2.26 1k6mA1 GLN 172 HE21 -0.10 0.07 -0.01 -0.04 6.97 6.89 1k6mA1 GLN 172 HE22 -0.08 -0.00 -0.00 -0.04 7.69 7.57 1k6mA1 VAL 173 H -0.14 0.68 0.02 -0.55 8.24 8.25 1k6mA1 VAL 173 HA -0.08 0.36 1.26 -0.75 4.13 4.92 1k6mA1 VAL 173 HB 0.09 -0.09 -0.06 -0.04 2.12 2.02 1k6mA1 VAL 173 HG13 -0.32 -0.01 -0.11 -0.04 0.97 0.50 1k6mA1 VAL 173 HG23 -0.07 -0.04 0.04 -0.04 0.95 0.83 1k6mA1 LYS 174 H -0.22 0.40 0.18 -0.55 8.42 8.22 1k6mA1 LYS 174 HA -0.19 0.09 0.77 -0.75 4.32 4.24 1k6mA1 LYS 174 HB2 -0.59 0.09 0.18 -0.04 1.87 1.51 1k6mA1 LYS 174 HB3 -0.87 -0.05 0.05 -0.04 1.79 0.88 1k6mA1 LYS 174 HG2 -0.43 0.05 -0.02 -0.04 1.46 1.02 1k6mA1 LYS 174 HG3 -1.48 -0.03 -0.02 -0.04 1.46 -0.12 1k6mA1 LYS 174 HD2 -0.42 -0.01 -0.01 -0.04 1.69 1.20 1k6mA1 LYS 174 HD3 -0.18 0.11 -0.20 -0.04 1.68 1.37 1k6mA1 LYS 174 HE2 -0.08 0.01 -0.07 -0.04 2.99 2.80 1k6mA1 LYS 174 HE3 -0.05 -0.05 -0.04 -0.04 2.99 2.82 1k6mA1 LEU 175 H -0.18 0.57 0.06 -0.55 8.37 8.27 1k6mA1 LEU 175 HA -0.17 -0.06 0.37 -0.75 4.35 3.73 1k6mA1 LEU 175 HB2 -0.07 0.15 0.08 -0.04 1.64 1.75 1k6mA1 LEU 175 HB3 -0.06 -0.04 0.08 -0.04 1.64 1.58 1k6mA1 LEU 175 HG -0.13 0.27 0.23 -0.04 1.64 1.97 1k6mA1 LEU 175 HD13 -0.06 -0.01 0.04 -0.04 0.93 0.86 1k6mA1 LEU 175 HD23 -0.14 -0.05 -0.06 -0.04 0.89 0.59 1k6mA1 GLY 176 H -0.05 0.12 -0.59 -0.55 8.43 7.37 1k6mA1 GLY 176 HA2 0.04 0.21 0.82 -0.51 4.01 4.56 1k6mA1 GLY 176 HA3 0.01 -0.01 0.25 -0.51 4.01 3.75 1k6mA1 SER 177 H 0.04 0.44 -0.32 -0.55 8.46 8.08 1k6mA1 SER 177 HA 0.07 0.12 0.49 -0.75 4.49 4.41 1k6mA1 SER 177 HB2 0.06 0.03 0.15 -0.04 3.95 4.14 1k6mA1 SER 177 HB3 0.20 0.12 0.15 -0.04 3.93 4.35 1k6mA1 PRO 178 HA 0.08 0.12 0.30 -0.51 4.44 4.43 1k6mA1 PRO 178 HB2 -0.06 -0.01 -0.02 -0.04 2.28 2.15 1k6mA1 PRO 178 HB3 0.03 0.06 0.04 -0.04 2.02 2.11 1k6mA1 PRO 178 HG2 -0.02 -0.00 0.05 -0.04 2.03 2.02 1k6mA1 PRO 178 HG3 0.01 0.10 0.07 -0.04 2.03 2.18 1k6mA1 PRO 178 HD2 0.02 -0.02 0.18 -0.04 3.68 3.82 1k6mA1 PRO 178 HD3 0.03 0.22 0.22 -0.04 3.65 4.08 1k6mA1 ASP 179 H -0.06 0.05 -0.22 -0.55 8.40 7.62 1k6mA1 ASP 179 HA -0.71 0.06 0.32 -0.75 4.63 3.55 1k6mA1 ASP 179 HB2 0.05 -0.09 0.01 -0.04 2.71 2.63 1k6mA1 ASP 179 HB3 -0.39 0.07 -0.06 -0.04 2.70 2.28 1k6mA1 TYR 180 H 0.26 0.09 -0.42 -0.55 8.29 7.67 1k6mA1 TYR 180 HA 0.11 0.05 0.53 -0.75 4.56 4.49 1k6mA1 TYR 180 HB2 0.03 0.18 0.10 -0.04 3.06 3.32 1k6mA1 TYR 180 HB3 0.05 -0.08 0.10 -0.04 2.98 3.00 1k6mA1 TYR 180 HD2 0.07 -0.05 -0.01 -0.04 7.15 7.11 1k6mA1 TYR 180 HE2 0.25 -0.06 -0.03 -0.04 6.85 6.96 1k6mA1 ILE 181 H 0.29 0.39 -0.28 -0.55 8.25 8.09 1k6mA1 ILE 181 HA 0.15 0.05 0.27 -0.75 4.18 3.89 1k6mA1 ILE 181 HB 0.08 -0.12 0.08 -0.04 1.89 1.89 1k6mA1 ILE 181 HG12 0.05 -0.03 0.05 -0.04 1.49 1.52 1k6mA1 ILE 181 HG13 0.55 0.25 0.11 -0.04 1.21 2.08 1k6mA1 ILE 181 HG23 0.03 0.02 -0.18 -0.04 0.93 0.76 1k6mA1 ILE 181 HD13 -0.42 -0.04 0.04 -0.04 0.88 0.42 1k6mA1 ASP 182 H 0.09 0.08 0.24 -0.55 8.40 8.26 1k6mA1 ASP 182 HA 0.08 0.07 0.40 -0.75 4.63 4.43 1k6mA1 ASP 182 HB2 0.04 0.00 0.20 -0.04 2.71 2.92 1k6mA1 ASP 182 HB3 0.04 -0.07 0.18 -0.04 2.70 2.81 1k6mA1 CYS 183 H 0.11 -0.05 0.05 -0.55 8.50 8.06 1k6mA1 CYS 183 HA 0.05 0.13 0.94 -0.75 4.58 4.94 1k6mA1 CYS 183 HB2 0.07 -0.15 0.08 -0.04 2.97 2.92 1k6mA1 CYS 183 HB3 0.06 0.07 0.07 -0.04 2.97 3.13 1k6mA1 ASP 184 H 0.12 0.08 0.14 -0.55 8.40 8.20 1k6mA1 ASP 184 HA 0.06 0.23 0.63 -0.75 4.63 4.79 1k6mA1 ASP 184 HB2 0.12 0.09 0.10 -0.04 2.71 2.98 1k6mA1 ASP 184 HB3 0.10 -0.17 0.01 -0.04 2.70 2.60 1k6mA1 ARG 185 H 0.05 0.00 0.15 -0.55 8.46 8.11 1k6mA1 ARG 185 HA 0.02 0.34 0.72 -0.75 4.34 4.67 1k6mA1 ARG 185 HB2 0.03 0.04 0.23 -0.04 1.90 2.15 1k6mA1 ARG 185 HB3 0.02 -0.77 0.37 -0.04 1.80 1.38 1k6mA1 ARG 185 HG2 0.01 0.02 0.08 -0.04 1.67 1.74 1k6mA1 ARG 185 HG3 0.01 0.07 0.07 -0.04 1.67 1.78 1k6mA1 ARG 185 HD2 0.02 -0.05 -0.04 -0.04 3.22 3.11 1k6mA1 ARG 185 HD3 0.01 0.04 0.01 -0.04 3.22 3.24 1k6mA1 GLU 186 H 0.02 0.24 0.19 -0.55 8.60 8.50 1k6mA1 GLU 186 HA -0.00 0.13 0.47 -0.75 4.29 4.13 1k6mA1 GLU 186 HB2 0.00 0.10 0.14 -0.04 2.09 2.29 1k6mA1 GLU 186 HB3 0.01 0.01 0.17 -0.04 1.99 2.14 1k6mA1 GLU 186 HG2 0.01 0.06 -0.01 -0.04 2.34 2.37 1k6mA1 GLU 186 HG3 0.02 -0.05 -0.32 -0.04 2.34 1.95 1k6mA1 LYS 187 H 0.04 -0.05 -0.50 -0.55 8.42 7.36 1k6mA1 LYS 187 HA 0.06 0.08 0.46 -0.75 4.32 4.18 1k6mA1 LYS 187 HB2 0.09 -0.01 0.02 -0.04 1.87 1.94 1k6mA1 LYS 187 HB3 0.10 0.07 0.04 -0.04 1.79 1.96 1k6mA1 LYS 187 HG2 0.05 -0.05 0.01 -0.04 1.46 1.43 1k6mA1 LYS 187 HG3 0.05 -0.07 0.08 -0.04 1.46 1.48 1k6mA1 LYS 187 HD2 0.07 0.03 0.02 -0.04 1.69 1.77 1k6mA1 LYS 187 HD3 0.05 0.03 0.01 -0.04 1.68 1.73 1k6mA1 LYS 187 HE2 0.04 0.04 0.02 -0.04 2.99 3.04 1k6mA1 LYS 187 HE3 0.04 -0.03 0.04 -0.04 2.99 3.00 1k6mA1 VAL 188 H 0.06 0.35 -0.32 -0.55 8.24 7.79 1k6mA1 VAL 188 HA 0.19 0.05 0.33 -0.75 4.13 3.94 1k6mA1 VAL 188 HB -0.09 0.07 0.06 -0.04 2.12 2.11 1k6mA1 VAL 188 HG13 -0.73 0.00 -0.18 -0.04 0.97 0.02 1k6mA1 VAL 188 HG23 0.11 0.00 -0.03 -0.04 0.95 0.99 1k6mA1 LEU 189 H -0.02 0.17 -0.32 -0.55 8.37 7.65 1k6mA1 LEU 189 HA -0.01 0.03 0.31 -0.75 4.35 3.93 1k6mA1 LEU 189 HB2 -0.02 -0.00 0.13 -0.04 1.64 1.70 1k6mA1 LEU 189 HB3 0.01 0.10 0.13 -0.04 1.64 1.83 1k6mA1 LEU 189 HG -0.00 0.01 0.01 -0.04 1.64 1.62 1k6mA1 LEU 189 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 1k6mA1 LEU 189 HD23 -0.04 0.01 0.01 -0.04 0.89 0.83 1k6mA1 GLU 190 H 0.04 0.47 -0.07 -0.55 8.60 8.50 1k6mA1 GLU 190 HA 0.02 -0.01 0.41 -0.75 4.29 3.95 1k6mA1 GLU 190 HB2 0.03 -0.02 0.13 -0.04 2.09 2.19 1k6mA1 GLU 190 HB3 0.06 0.05 0.29 -0.04 1.99 2.35 1k6mA1 GLU 190 HG2 0.02 -0.05 -0.29 -0.04 2.34 1.99 1k6mA1 GLU 190 HG3 0.04 -0.02 0.01 -0.04 2.34 2.33 1k6mA1 ASP 191 H 0.16 0.71 -0.03 -0.55 8.40 8.69 1k6mA1 ASP 191 HA 0.16 -0.09 0.36 -0.75 4.63 4.31 1k6mA1 ASP 191 HB2 0.31 0.00 0.12 -0.04 2.71 3.11 1k6mA1 ASP 191 HB3 0.56 0.16 0.07 -0.04 2.70 3.46 1k6mA1 PHE 192 H 0.21 0.53 -0.33 -0.55 8.34 8.19 1k6mA1 PHE 192 HA 0.09 0.03 0.66 -0.75 4.62 4.65 1k6mA1 PHE 192 HB2 -0.16 0.16 0.07 -0.04 3.15 3.18 1k6mA1 PHE 192 HB3 -0.07 0.00 0.06 -0.04 3.06 3.01 1k6mA1 PHE 192 HD2 0.00 0.05 -0.10 -0.04 7.28 7.19 1k6mA1 PHE 192 HE2 0.00 0.00 -0.14 -0.04 7.38 7.21 1k6mA1 PHE 192 HZ -0.07 -0.10 -0.04 -0.04 7.32 7.06 1k6mA1 LEU 193 H 0.10 0.96 0.21 -0.55 8.37 9.09 1k6mA1 LEU 193 HA 0.04 0.01 0.44 -0.75 4.35 4.08 1k6mA1 LEU 193 HB2 0.01 0.10 0.18 -0.04 1.64 1.89 1k6mA1 LEU 193 HB3 -0.00 -0.04 0.03 -0.04 1.64 1.60 1k6mA1 LEU 193 HG 0.05 0.04 0.04 -0.04 1.64 1.72 1k6mA1 LEU 193 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1k6mA1 LEU 193 HD23 0.05 -0.01 0.01 -0.04 0.89 0.90 1k6mA1 LYS 194 H -0.05 0.62 -0.19 -0.55 8.42 8.24 1k6mA1 LYS 194 HA -0.13 -0.01 0.36 -0.75 4.32 3.78 1k6mA1 LYS 194 HB2 -0.24 0.11 0.12 -0.04 1.87 1.81 1k6mA1 LYS 194 HB3 -0.68 -0.08 -0.03 -0.04 1.79 0.96 1k6mA1 LYS 194 HG2 -0.26 -0.04 0.02 -0.04 1.46 1.13 1k6mA1 LYS 194 HG3 -0.16 0.24 0.06 -0.04 1.46 1.55 1k6mA1 LYS 194 HD2 -0.28 -0.03 -0.14 -0.04 1.69 1.20 1k6mA1 LYS 194 HD3 -1.38 -0.07 -0.03 -0.04 1.68 0.16 1k6mA1 LYS 194 HE2 -0.21 0.01 -0.02 -0.04 2.99 2.74 1k6mA1 LYS 194 HE3 -0.12 -0.01 -0.03 -0.04 2.99 2.79 1k6mA1 ARG 195 H -0.06 0.52 -0.11 -0.55 8.46 8.26 1k6mA1 ARG 195 HA 0.08 -0.04 0.44 -0.75 4.34 4.07 1k6mA1 ARG 195 HB2 -0.17 0.26 0.34 -0.04 1.90 2.29 1k6mA1 ARG 195 HB3 -0.75 0.06 0.19 -0.04 1.80 1.26 1k6mA1 ARG 195 HG2 -0.71 -0.05 -0.01 -0.04 1.67 0.86 1k6mA1 ARG 195 HG3 -0.34 -0.06 0.12 -0.04 1.67 1.36 1k6mA1 ARG 195 HD2 0.08 -0.00 -0.01 -0.04 3.22 3.25 1k6mA1 ARG 195 HD3 -0.29 0.02 0.00 -0.04 3.22 2.91 1k6mA1 ILE 196 H -0.22 0.72 -0.15 -0.55 8.25 8.05 1k6mA1 ILE 196 HA -0.12 -0.06 0.43 -0.75 4.18 3.68 1k6mA1 ILE 196 HB -0.04 0.17 0.23 -0.04 1.89 2.21 1k6mA1 ILE 196 HG12 -0.14 -0.06 0.05 -0.04 1.49 1.29 1k6mA1 ILE 196 HG13 -0.24 0.19 0.05 -0.04 1.21 1.17 1k6mA1 ILE 196 HG23 -0.02 -0.03 -0.06 -0.04 0.93 0.78 1k6mA1 ILE 196 HD13 0.11 -0.03 -0.03 -0.04 0.88 0.89 1k6mA1 GLU 197 H -0.03 0.66 0.02 -0.55 8.60 8.71 1k6mA1 GLU 197 HA 0.02 -0.05 0.37 -0.75 4.29 3.88 1k6mA1 GLU 197 HB2 -0.02 0.13 0.20 -0.04 2.09 2.36 1k6mA1 GLU 197 HB3 -0.00 -0.07 0.06 -0.04 1.99 1.94 1k6mA1 GLU 197 HG2 -0.01 -0.06 0.07 -0.04 2.34 2.30 1k6mA1 GLU 197 HG3 -0.04 0.24 -0.02 -0.04 2.34 2.49 1k6mA1 CYS 198 H 0.05 0.60 -0.12 -0.55 8.50 8.48 1k6mA1 CYS 198 HA 0.03 -0.08 0.38 -0.75 4.58 4.15 1k6mA1 CYS 198 HB2 0.09 0.23 0.18 -0.04 2.97 3.43 1k6mA1 CYS 198 HB3 -0.03 0.21 0.03 -0.04 2.97 3.14 1k6mA1 TYR 199 H 0.18 0.42 -0.20 -0.55 8.29 8.15 1k6mA1 TYR 199 HA 0.01 -0.02 0.52 -0.75 4.56 4.31 1k6mA1 TYR 199 HB2 -0.11 0.24 0.27 -0.04 3.06 3.42 1k6mA1 TYR 199 HB3 -0.11 -0.11 0.03 -0.04 2.98 2.74 1k6mA1 TYR 199 HD2 -0.12 0.17 0.07 -0.04 7.15 7.23 1k6mA1 TYR 199 HE2 -0.28 -0.07 0.03 -0.04 6.85 6.48 1k6mA1 GLU 200 H 0.09 0.52 0.00 -0.55 8.60 8.66 1k6mA1 GLU 200 HA 0.16 -0.04 0.40 -0.75 4.29 4.05 1k6mA1 GLU 200 HB2 0.06 0.11 0.12 -0.04 2.09 2.34 1k6mA1 GLU 200 HB3 0.09 -0.05 0.06 -0.04 1.99 2.05 1k6mA1 GLU 200 HG2 0.06 -0.06 -0.02 -0.04 2.34 2.28 1k6mA1 GLU 200 HG3 0.04 0.01 -0.23 -0.04 2.34 2.12 1k6mA1 VAL 201 H 0.06 0.41 -0.34 -0.55 8.24 7.82 1k6mA1 VAL 201 HA 0.04 -0.00 0.39 -0.75 4.13 3.80 1k6mA1 VAL 201 HB 0.01 0.22 0.22 -0.04 2.12 2.53 1k6mA1 VAL 201 HG13 0.01 -0.03 -0.12 -0.04 0.97 0.80 1k6mA1 VAL 201 HG23 0.02 0.01 0.07 -0.04 0.95 1.01 1k6mA1 ASN 202 H 0.05 0.20 -0.07 -0.55 8.53 8.16 1k6mA1 ASN 202 HA 0.05 0.21 0.79 -0.75 4.76 5.06 1k6mA1 ASN 202 HB2 0.04 -0.03 0.06 -0.04 2.88 2.92 1k6mA1 ASN 202 HB3 0.04 -0.07 0.15 -0.04 2.79 2.87 1k6mA1 ASN 202 HD21 -0.02 -0.00 0.01 -0.04 7.03 6.98 1k6mA1 ASN 202 HD22 -0.01 -0.05 0.02 -0.04 7.74 7.66 1k6mA1 TYR 203 H 0.20 0.36 -0.49 -0.55 8.29 7.81 1k6mA1 TYR 203 HA 0.05 -0.02 0.38 -0.75 4.56 4.21 1k6mA1 TYR 203 HB2 0.06 0.11 0.07 -0.04 3.06 3.26 1k6mA1 TYR 203 HB3 0.03 0.08 0.16 -0.04 2.98 3.20 1k6mA1 TYR 203 HD2 0.03 0.08 0.01 -0.04 7.15 7.22 1k6mA1 TYR 203 HE2 0.01 0.00 -0.12 -0.04 6.85 6.70 1k6mA1 GLN 204 H 0.28 0.86 0.36 -0.55 8.47 9.42 1k6mA1 GLN 204 HA -0.13 0.19 1.04 -0.75 4.36 4.71 1k6mA1 GLN 204 HB2 0.02 -0.15 0.32 -0.04 2.15 2.30 1k6mA1 GLN 204 HB3 -0.03 -0.02 0.11 -0.04 2.02 2.04 1k6mA1 GLN 204 HG2 0.01 0.09 -0.22 -0.04 2.40 2.24 1k6mA1 GLN 204 HG3 0.06 0.32 0.06 -0.04 2.39 2.79 1k6mA1 GLN 204 HE21 0.01 -0.05 0.03 -0.04 6.97 6.91 1k6mA1 GLN 204 HE22 -0.00 0.09 -0.00 -0.04 7.69 7.74 1k6mA1 PRO 205 HA -0.12 0.01 0.29 -0.51 4.44 4.11 1k6mA1 PRO 205 HB2 -0.19 0.06 -0.11 -0.04 2.28 2.00 1k6mA1 PRO 205 HB3 -0.20 -0.02 0.04 -0.04 2.02 1.80 1k6mA1 PRO 205 HG2 -0.37 0.03 0.00 -0.04 2.03 1.64 1k6mA1 PRO 205 HG3 -1.18 -0.00 -0.03 -0.04 2.03 0.78 1k6mA1 PRO 205 HD2 -0.29 0.08 0.13 -0.04 3.68 3.56 1k6mA1 PRO 205 HD3 -0.74 0.32 -0.37 -0.04 3.65 2.82 1k6mA1 LEU 206 H -0.17 0.07 0.06 -0.55 8.37 7.79 1k6mA1 LEU 206 HA -0.24 0.06 0.41 -0.75 4.35 3.82 1k6mA1 LEU 206 HB2 -0.49 -0.04 0.01 -0.04 1.64 1.08 1k6mA1 LEU 206 HB3 -0.70 0.05 -0.16 -0.04 1.64 0.79 1k6mA1 LEU 206 HG -0.30 -0.01 -0.05 -0.04 1.64 1.24 1k6mA1 LEU 206 HD13 -0.66 0.01 -0.16 -0.04 0.93 0.08 1k6mA1 LEU 206 HD23 -0.52 0.02 -0.07 -0.04 0.89 0.28 1k6mA1 ASP 207 H -0.14 0.14 0.10 -0.55 8.40 7.95 1k6mA1 ASP 207 HA -0.06 0.19 0.66 -0.75 4.63 4.67 1k6mA1 ASP 207 HB2 -0.06 0.23 0.02 -0.04 2.71 2.86 1k6mA1 ASP 207 HB3 -0.03 -0.18 0.12 -0.04 2.70 2.57 1k6mA1 GLU 208 H 0.01 0.22 0.09 -0.55 8.60 8.37 1k6mA1 GLU 208 HA 0.11 0.16 0.14 -0.75 4.29 3.94 1k6mA1 GLU 208 HB2 0.07 0.06 -0.01 -0.04 2.09 2.17 1k6mA1 GLU 208 HB3 0.10 0.06 0.03 -0.04 1.99 2.13 1k6mA1 GLU 208 HG2 0.03 0.02 0.07 -0.04 2.34 2.42 1k6mA1 GLU 208 HG3 0.03 -0.09 0.02 -0.04 2.34 2.26 1k6mA1 GLU 209 H 0.02 -0.06 -0.40 -0.55 8.60 7.61 1k6mA1 GLU 209 HA 0.04 0.27 0.86 -0.75 4.29 4.71 1k6mA1 GLU 209 HB2 0.02 0.03 0.01 -0.04 2.09 2.11 1k6mA1 GLU 209 HB3 0.01 -0.10 0.10 -0.04 1.99 1.96 1k6mA1 GLU 209 HG2 0.01 -0.01 -0.08 -0.04 2.34 2.23 1k6mA1 GLU 209 HG3 0.02 0.03 -0.13 -0.04 2.34 2.22 1k6mA1 LEU 210 H 0.02 0.02 0.02 -0.55 8.37 7.87 1k6mA1 LEU 210 HA 0.04 0.13 0.41 -0.75 4.35 4.17 1k6mA1 LEU 210 HB2 0.00 -0.00 0.03 -0.04 1.64 1.63 1k6mA1 LEU 210 HB3 0.02 0.05 0.09 -0.04 1.64 1.76 1k6mA1 LEU 210 HG -0.00 -0.10 0.08 -0.04 1.64 1.58 1k6mA1 LEU 210 HD13 -0.01 0.02 0.01 -0.04 0.93 0.92 1k6mA1 LEU 210 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 1k6mA1 ASP 211 H 0.04 0.47 -0.28 -0.55 8.40 8.08 1k6mA1 ASP 211 HA 0.10 0.18 0.88 -0.75 4.63 5.04 1k6mA1 ASP 211 HB2 -0.09 0.21 0.01 -0.04 2.71 2.79 1k6mA1 ASP 211 HB3 -0.15 0.01 0.06 -0.04 2.70 2.58 1k6mA1 SER 212 H 0.14 0.28 -0.57 -0.55 8.46 7.77 1k6mA1 SER 212 HA 0.13 0.05 0.31 -0.75 4.49 4.23 1k6mA1 SER 212 HB2 0.09 0.10 0.19 -0.04 3.95 4.28 1k6mA1 SER 212 HB3 0.12 0.18 0.12 -0.04 3.93 4.30 1k6mA1 HIS 213 H 0.63 0.03 -0.39 -0.55 8.41 8.14 1k6mA1 HIS 213 HA 0.04 0.09 0.49 -0.75 4.63 4.49 1k6mA1 HIS 213 HB2 0.04 0.01 0.01 -0.04 3.26 3.29 1k6mA1 HIS 213 HB3 0.03 -0.04 0.03 -0.04 3.20 3.18 1k6mA1 HIS 213 HD2 0.05 0.00 -0.08 -0.04 6.97 6.89 1k6mA1 HIS 213 HE1 0.00 0.22 0.17 -0.04 7.75 8.10 1k6mA1 LEU 214 H -0.35 0.27 -0.21 -0.55 8.37 7.53 1k6mA1 LEU 214 HA -0.06 0.04 0.51 -0.75 4.35 4.09 1k6mA1 LEU 214 HB2 -0.08 0.07 0.01 -0.04 1.64 1.60 1k6mA1 LEU 214 HB3 -0.01 -0.00 -0.01 -0.04 1.64 1.58 1k6mA1 LEU 214 HG -0.88 -0.06 0.02 -0.04 1.64 0.68 1k6mA1 LEU 214 HD13 -0.44 -0.03 -0.03 -0.04 0.93 0.40 1k6mA1 LEU 214 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.80 1k6mA1 SER 215 H 0.17 0.14 0.23 -0.55 8.46 8.46 1k6mA1 SER 215 HA -0.05 0.41 0.88 -0.75 4.49 4.97 1k6mA1 SER 215 HB2 0.22 0.11 0.39 -0.04 3.95 4.64 1k6mA1 SER 215 HB3 0.33 -0.14 0.12 -0.04 3.93 4.20 1k6mA1 TYR 216 H -0.44 0.68 0.36 -0.55 8.29 8.34 1k6mA1 TYR 216 HA -0.99 0.04 0.68 -0.75 4.56 3.53 1k6mA1 TYR 216 HB2 -0.15 0.01 0.06 -0.04 3.06 2.93 1k6mA1 TYR 216 HB3 -0.07 0.04 -0.25 -0.04 2.98 2.66 1k6mA1 TYR 216 HD2 -0.11 -0.01 -0.57 -0.04 7.15 6.42 1k6mA1 TYR 216 HE2 -0.02 0.06 -0.29 -0.04 6.85 6.56 1k6mA1 ILE 217 H -0.05 0.61 0.33 -0.55 8.25 8.59 1k6mA1 ILE 217 HA 0.18 0.32 0.98 -0.75 4.18 4.90 1k6mA1 ILE 217 HB 0.28 -0.00 -0.06 -0.04 1.89 2.08 1k6mA1 ILE 217 HG12 0.19 -0.04 -0.40 -0.04 1.49 1.20 1k6mA1 ILE 217 HG13 0.17 0.03 -0.09 -0.04 1.21 1.29 1k6mA1 ILE 217 HG23 0.19 0.00 0.04 -0.04 0.93 1.12 1k6mA1 ILE 217 HD13 0.04 -0.00 -0.12 -0.04 0.88 0.76 1k6mA1 LYS 218 H 0.20 0.68 0.36 -0.55 8.42 9.10 1k6mA1 LYS 218 HA -0.13 0.16 1.02 -0.75 4.32 4.62 1k6mA1 LYS 218 HB2 0.03 -0.03 0.20 -0.04 1.87 2.03 1k6mA1 LYS 218 HB3 -0.87 0.00 -0.03 -0.04 1.79 0.85 1k6mA1 LYS 218 HG2 -0.22 -0.01 -0.00 -0.04 1.46 1.18 1k6mA1 LYS 218 HG3 -0.19 -0.02 -0.12 -0.04 1.46 1.09 1k6mA1 LYS 218 HD2 -0.20 0.01 -0.16 -0.04 1.69 1.30 1k6mA1 LYS 218 HD3 0.19 -0.02 -0.06 -0.04 1.68 1.75 1k6mA1 LYS 218 HE2 0.05 0.00 -0.07 -0.04 2.99 2.93 1k6mA1 LYS 218 HE3 0.20 -0.03 -0.06 -0.04 2.99 3.06 1k6mA1 ILE 219 H -0.17 0.79 0.39 -0.55 8.25 8.70 1k6mA1 ILE 219 HA 0.03 0.24 0.97 -0.75 4.18 4.66 1k6mA1 ILE 219 HB 0.01 -0.06 0.18 -0.04 1.89 1.98 1k6mA1 ILE 219 HG12 0.43 0.12 -0.12 -0.04 1.49 1.87 1k6mA1 ILE 219 HG13 0.17 -0.07 -0.31 -0.04 1.21 0.96 1k6mA1 ILE 219 HG23 0.05 -0.00 -0.14 -0.04 0.93 0.80 1k6mA1 ILE 219 HD13 0.15 -0.00 -0.13 -0.04 0.88 0.86 1k6mA1 PHE 220 H -0.08 0.76 0.31 -0.55 8.34 8.78 1k6mA1 PHE 220 HA -0.02 0.33 1.18 -0.75 4.62 5.36 1k6mA1 PHE 220 HB2 -0.09 -0.00 0.10 -0.04 3.15 3.12 1k6mA1 PHE 220 HB3 -0.04 -0.03 -0.01 -0.04 3.06 2.94 1k6mA1 PHE 220 HD2 -0.01 0.03 -0.26 -0.04 7.28 7.00 1k6mA1 PHE 220 HE2 0.03 -0.01 -0.14 -0.04 7.38 7.22 1k6mA1 PHE 220 HZ 0.02 0.00 -0.09 -0.04 7.32 7.21 1k6mA1 ASP 221 H 0.11 0.50 0.38 -0.55 8.40 8.85 1k6mA1 ASP 221 HA 0.03 -0.06 0.43 -0.75 4.63 4.28 1k6mA1 ASP 221 HB2 0.02 0.11 -0.06 -0.04 2.71 2.73 1k6mA1 ASP 221 HB3 0.01 0.05 0.16 -0.04 2.70 2.88 1k6mA1 VAL 222 H 0.01 0.09 -0.07 -0.55 8.24 7.72 1k6mA1 VAL 222 HA 0.01 0.03 0.21 -0.75 4.13 3.63 1k6mA1 VAL 222 HB -0.00 0.13 0.18 -0.04 2.12 2.39 1k6mA1 VAL 222 HG13 -0.01 0.01 -0.02 -0.04 0.97 0.91 1k6mA1 VAL 222 HG23 -0.01 -0.03 -0.29 -0.04 0.95 0.58 1k6mA1 GLY 223 H -0.08 -0.05 -0.44 -0.55 8.43 7.31 1k6mA1 GLY 223 HA2 -0.43 -0.04 0.21 -0.51 4.01 3.24 1k6mA1 GLY 223 HA3 0.03 0.21 0.41 -0.51 4.01 4.14 1k6mA1 THR 224 H -0.11 0.40 -0.05 -0.55 8.28 7.97 1k6mA1 THR 224 HA -0.05 0.13 0.58 -0.75 4.39 4.29 1k6mA1 THR 224 HB -0.03 -0.07 0.11 -0.04 4.32 4.29 1k6mA1 THR 224 HG23 -0.02 -0.03 -0.08 -0.04 1.22 1.04 1k6mA1 ARG 225 H -0.16 0.30 0.13 -0.55 8.46 8.17 1k6mA1 ARG 225 HA -0.00 0.20 0.80 -0.75 4.34 4.58 1k6mA1 ARG 225 HB2 -0.03 -0.05 -0.09 -0.04 1.90 1.69 1k6mA1 ARG 225 HB3 0.11 -0.09 -0.08 -0.04 1.80 1.70 1k6mA1 ARG 225 HG2 0.02 0.03 0.03 -0.04 1.67 1.72 1k6mA1 ARG 225 HG3 -0.02 0.06 0.01 -0.04 1.67 1.68 1k6mA1 ARG 225 HD2 -0.14 0.01 -0.03 -0.04 3.22 3.01 1k6mA1 ARG 225 HD3 -0.20 -0.04 -0.06 -0.04 3.22 2.88 1k6mA1 TYR 226 H 0.24 0.28 0.19 -0.55 8.29 8.46 1k6mA1 TYR 226 HA 0.23 0.28 1.02 -0.75 4.56 5.33 1k6mA1 TYR 226 HB2 0.11 -0.03 -0.02 -0.04 3.06 3.08 1k6mA1 TYR 226 HB3 0.11 0.01 -0.00 -0.04 2.98 3.05 1k6mA1 TYR 226 HD2 0.07 -0.04 -0.09 -0.04 7.15 7.05 1k6mA1 TYR 226 HE2 0.05 0.05 -0.08 -0.04 6.85 6.83 1k6mA1 MET 227 H 0.29 0.50 0.32 -0.55 8.47 9.04 1k6mA1 MET 227 HA 0.22 0.22 0.99 -0.75 4.52 5.20 1k6mA1 MET 227 HB2 0.44 -0.03 -0.05 -0.04 2.15 2.48 1k6mA1 MET 227 HB3 0.34 -0.06 0.03 -0.04 2.03 2.30 1k6mA1 MET 227 HG2 0.16 0.04 0.05 -0.04 2.63 2.84 1k6mA1 MET 227 HG3 0.17 0.04 0.06 -0.04 2.56 2.79 1k6mA1 MET 227 HE3 0.20 -0.02 -0.06 -0.04 2.10 2.18 1k6mA1 VAL 228 H 0.11 0.24 0.14 -0.55 8.24 8.17 1k6mA1 VAL 228 HA 0.02 0.28 1.23 -0.75 4.13 4.91 1k6mA1 VAL 228 HB 0.05 -0.02 0.10 -0.04 2.12 2.22 1k6mA1 VAL 228 HG13 0.07 0.00 -0.14 -0.04 0.97 0.87 1k6mA1 VAL 228 HG23 0.10 0.00 -0.18 -0.04 0.95 0.83 1k6mA1 ASN 229 H -0.43 0.80 0.32 -0.55 8.53 8.67 1k6mA1 ASN 229 HA -0.14 0.13 1.16 -0.75 4.76 5.16 1k6mA1 ASN 229 HB2 -0.41 -0.09 -0.17 -0.04 2.88 2.16 1k6mA1 ASN 229 HB3 -1.46 -0.01 0.05 -0.04 2.79 1.34 1k6mA1 ASN 229 HD21 -0.00 0.46 0.04 -0.04 7.03 7.48 1k6mA1 ASN 229 HD22 -0.18 0.19 -0.07 -0.04 7.74 7.63 1k6mA1 ARG 230 H -0.06 0.13 0.14 -0.55 8.46 8.12 1k6mA1 ARG 230 HA 0.00 0.03 0.32 -0.75 4.34 3.94 1k6mA1 ARG 230 HB2 -0.05 0.26 -0.37 -0.04 1.90 1.70 1k6mA1 ARG 230 HB3 0.03 -0.04 0.13 -0.04 1.80 1.88 1k6mA1 ARG 230 HG2 0.02 -0.05 0.01 -0.04 1.67 1.62 1k6mA1 ARG 230 HG3 -0.00 -0.10 0.06 -0.04 1.67 1.59 1k6mA1 ARG 230 HD2 0.02 0.20 0.05 -0.04 3.22 3.45 1k6mA1 ARG 230 HD3 0.03 0.18 -0.21 -0.04 3.22 3.18 1k6mA1 VAL 231 H 0.03 0.06 -0.11 -0.55 8.24 7.67 1k6mA1 VAL 231 HA 0.14 0.01 0.39 -0.75 4.13 3.91 1k6mA1 VAL 231 HB 0.03 0.01 0.03 -0.04 2.12 2.14 1k6mA1 VAL 231 HG13 -0.02 -0.03 -0.32 -0.04 0.97 0.56 1k6mA1 VAL 231 HG23 0.09 0.01 -0.13 -0.04 0.95 0.88 1k6mA1 GLN 232 H 0.08 0.05 0.22 -0.55 8.47 8.27 1k6mA1 GLN 232 HA 0.04 0.18 0.55 -0.75 4.36 4.37 1k6mA1 GLN 232 HB2 0.05 -0.10 0.12 -0.04 2.15 2.18 1k6mA1 GLN 232 HB3 0.05 0.02 0.07 -0.04 2.02 2.12 1k6mA1 GLN 232 HG2 0.08 0.11 0.07 -0.04 2.40 2.62 1k6mA1 GLN 232 HG3 0.12 -0.01 0.22 -0.04 2.39 2.67 1k6mA1 GLN 232 HE21 0.11 -0.10 0.16 -0.04 6.97 7.10 1k6mA1 GLN 232 HE22 0.14 0.07 0.17 -0.04 7.69 8.03 1k6mA1 ASP 233 H 0.01 -0.02 0.06 -0.55 8.40 7.91 1k6mA1 ASP 233 HA 0.03 0.32 0.88 -0.75 4.63 5.10 1k6mA1 ASP 233 HB2 0.05 -0.14 0.16 -0.04 2.71 2.74 1k6mA1 ASP 233 HB3 0.03 0.16 -0.13 -0.04 2.70 2.72 1k6mA1 HIS 234 H 0.12 0.25 0.13 -0.55 8.41 8.36 1k6mA1 HIS 234 HA -0.01 0.10 0.33 -0.75 4.63 4.29 1k6mA1 HIS 234 HB2 -0.01 0.06 0.15 -0.04 3.26 3.42 1k6mA1 HIS 234 HB3 -0.00 -0.03 0.16 -0.04 3.20 3.28 1k6mA1 HIS 234 HD2 0.00 0.02 -0.23 -0.04 6.97 6.71 1k6mA1 HIS 234 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 1k6mA1 ILE 235 H 0.14 0.20 -0.04 -0.55 8.25 8.00 1k6mA1 ILE 235 HA 0.09 0.11 0.28 -0.75 4.18 3.90 1k6mA1 ILE 235 HB 0.07 0.13 0.02 -0.04 1.89 2.06 1k6mA1 ILE 235 HG12 -0.00 0.05 -0.21 -0.04 1.49 1.29 1k6mA1 ILE 235 HG13 -0.06 -0.05 -0.64 -0.04 1.21 0.41 1k6mA1 ILE 235 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 1k6mA1 ILE 235 HD13 0.04 0.02 -0.11 -0.04 0.88 0.79 1k6mA1 GLN 236 H -0.06 0.06 -0.54 -0.55 8.47 7.38 1k6mA1 GLN 236 HA -0.44 0.09 0.49 -0.75 4.36 3.75 1k6mA1 GLN 236 HB2 -0.08 -0.11 0.09 -0.04 2.15 2.01 1k6mA1 GLN 236 HB3 -0.20 0.02 -0.05 -0.04 2.02 1.74 1k6mA1 GLN 236 HG2 -0.72 0.05 -0.07 -0.04 2.40 1.62 1k6mA1 GLN 236 HG3 -0.14 0.01 -0.11 -0.04 2.39 2.10 1k6mA1 GLN 236 HE21 0.18 0.13 -0.01 -0.04 6.97 7.23 1k6mA1 GLN 236 HE22 0.12 0.01 -0.17 -0.04 7.69 7.61 1k6mA1 SER 237 H -0.09 0.69 0.05 -0.55 8.46 8.56 1k6mA1 SER 237 HA -0.05 -0.01 0.35 -0.75 4.49 4.02 1k6mA1 SER 237 HB2 -0.07 -0.03 -0.00 -0.04 3.95 3.81 1k6mA1 SER 237 HB3 -0.13 0.08 0.12 -0.04 3.93 3.96 1k6mA1 ARG 238 H -0.13 0.67 -0.27 -0.55 8.46 8.18 1k6mA1 ARG 238 HA 0.02 0.00 0.32 -0.75 4.34 3.93 1k6mA1 ARG 238 HB2 0.02 0.14 0.06 -0.04 1.90 2.07 1k6mA1 ARG 238 HB3 0.13 -0.01 -0.10 -0.04 1.80 1.78 1k6mA1 ARG 238 HG2 -0.25 0.09 -0.41 -0.04 1.67 1.06 1k6mA1 ARG 238 HG3 0.02 0.01 -0.13 -0.04 1.67 1.53 1k6mA1 ARG 238 HD2 -0.45 -0.05 -0.13 -0.04 3.22 2.55 1k6mA1 ARG 238 HD3 -0.61 -0.02 -0.09 -0.04 3.22 2.46 1k6mA1 THR 239 H -0.06 0.55 -0.09 -0.55 8.28 8.13 1k6mA1 THR 239 HA 0.08 0.01 0.34 -0.75 4.39 4.07 1k6mA1 THR 239 HB -0.30 0.04 0.06 -0.04 4.32 4.08 1k6mA1 THR 239 HG23 0.07 -0.02 -0.17 -0.04 1.22 1.06 1k6mA1 VAL 240 H -0.05 0.57 -0.30 -0.55 8.24 7.90 1k6mA1 VAL 240 HA 0.07 -0.03 0.29 -0.75 4.13 3.71 1k6mA1 VAL 240 HB 0.02 0.15 0.07 -0.04 2.12 2.32 1k6mA1 VAL 240 HG13 0.03 -0.02 -0.17 -0.04 0.97 0.77 1k6mA1 VAL 240 HG23 0.10 0.02 -0.05 -0.04 0.95 0.98 1k6mA1 TYR 241 H 0.13 0.36 -0.41 -0.55 8.29 7.82 1k6mA1 TYR 241 HA -0.06 0.01 0.20 -0.75 4.56 3.95 1k6mA1 TYR 241 HB2 -0.04 0.04 0.09 -0.04 3.06 3.12 1k6mA1 TYR 241 HB3 -0.01 0.16 0.15 -0.04 2.98 3.24 1k6mA1 TYR 241 HD2 -0.01 -0.01 -0.07 -0.04 7.15 7.02 1k6mA1 TYR 241 HE2 -0.00 -0.02 -0.08 -0.04 6.85 6.70 1k6mA1 TYR 242 H 0.09 0.51 -0.09 -0.55 8.29 8.25 1k6mA1 TYR 242 HA -0.47 0.04 0.27 -0.75 4.56 3.65 1k6mA1 TYR 242 HB2 -0.65 0.01 0.02 -0.04 3.06 2.39 1k6mA1 TYR 242 HB3 -0.22 -0.00 0.09 -0.04 2.98 2.81 1k6mA1 TYR 242 HD2 -0.60 -0.01 -0.12 -0.04 7.15 6.37 1k6mA1 TYR 242 HE2 -0.10 -0.05 -0.24 -0.04 6.85 6.42 1k6mA1 LEU 243 H 0.03 0.65 -0.13 -0.55 8.37 8.38 1k6mA1 LEU 243 HA -0.15 -0.04 0.31 -0.75 4.35 3.72 1k6mA1 LEU 243 HB2 0.03 0.11 0.06 -0.04 1.64 1.80 1k6mA1 LEU 243 HB3 0.05 -0.09 -0.06 -0.04 1.64 1.50 1k6mA1 LEU 243 HG 0.17 0.09 0.02 -0.04 1.64 1.88 1k6mA1 LEU 243 HD13 0.21 -0.04 -0.15 -0.04 0.93 0.91 1k6mA1 LEU 243 HD23 0.13 -0.02 -0.05 -0.04 0.89 0.90 1k6mA1 MET 244 H -0.18 0.64 -0.29 -0.55 8.47 8.09 1k6mA1 MET 244 HA -0.40 0.02 0.53 -0.75 4.52 3.91 1k6mA1 MET 244 HB2 -0.20 0.10 0.03 -0.04 2.15 2.03 1k6mA1 MET 244 HB3 -0.37 -0.07 0.15 -0.04 2.03 1.70 1k6mA1 MET 244 HG2 -1.29 -0.10 -0.06 -0.04 2.63 1.14 1k6mA1 MET 244 HG3 -0.32 0.16 0.02 -0.04 2.56 2.38 1k6mA1 MET 244 HE3 -0.17 -0.01 -0.03 -0.04 2.10 1.85 1k6mA1 ASN 245 H -0.28 0.40 -0.62 -0.55 8.53 7.48 1k6mA1 ASN 245 HA -0.09 0.15 0.88 -0.75 4.76 4.94 1k6mA1 ASN 245 HB2 -0.46 0.09 0.01 -0.04 2.88 2.48 1k6mA1 ASN 245 HB3 -0.26 -0.07 0.09 -0.04 2.79 2.51 1k6mA1 ASN 245 HD21 -0.23 -0.17 -0.12 -0.04 7.03 6.46 1k6mA1 ASN 245 HD22 -0.67 0.64 -0.12 -0.04 7.74 7.55 1k6mA1 ILE 246 H -0.21 0.16 0.03 -0.55 8.25 7.69 1k6mA1 ILE 246 HA -0.18 0.27 0.77 -0.75 4.18 4.28 1k6mA1 ILE 246 HB -0.21 -0.02 0.10 -0.04 1.89 1.72 1k6mA1 ILE 246 HG12 -0.27 0.10 0.10 -0.04 1.49 1.38 1k6mA1 ILE 246 HG13 -0.04 -0.01 -0.25 -0.04 1.21 0.87 1k6mA1 ILE 246 HG23 -0.85 0.05 -0.10 -0.04 0.93 -0.01 1k6mA1 ILE 246 HD13 -0.10 -0.05 -0.09 -0.04 0.88 0.60 1k6mA1 HIS 247 H -0.35 0.30 0.19 -0.55 8.41 8.00 1k6mA1 HIS 247 HA 0.04 0.11 0.59 -0.75 4.63 4.62 1k6mA1 HIS 247 HB2 0.02 -0.21 0.14 -0.04 3.26 3.17 1k6mA1 HIS 247 HB3 0.02 0.18 -0.26 -0.04 3.20 3.11 1k6mA1 HIS 247 HD2 0.02 0.08 -0.07 -0.04 6.97 6.95 1k6mA1 HIS 247 HE1 0.03 0.14 -0.03 -0.04 7.75 7.84 1k6mA1 VAL 248 H 0.17 0.15 0.08 -0.55 8.24 8.09 1k6mA1 VAL 248 HA 0.02 0.32 0.90 -0.75 4.13 4.61 1k6mA1 VAL 248 HB -0.16 -0.03 0.13 -0.04 2.12 2.02 1k6mA1 VAL 248 HG13 -0.32 -0.01 -0.23 -0.04 0.97 0.37 1k6mA1 VAL 248 HG23 -0.05 -0.01 -0.05 -0.04 0.95 0.81 1k6mA1 THR 249 H 0.66 0.15 -0.09 -0.55 8.28 8.44 1k6mA1 THR 249 HA 0.04 0.05 0.55 -0.75 4.39 4.28 1k6mA1 THR 249 HB -0.09 0.08 0.07 -0.04 4.32 4.34 1k6mA1 THR 249 HG23 -0.02 0.04 -0.16 -0.04 1.22 1.03 1k6mA1 PRO 250 HA 0.02 0.09 0.39 -0.51 4.44 4.42 1k6mA1 PRO 250 HB2 -0.01 -0.03 0.04 -0.04 2.28 2.25 1k6mA1 PRO 250 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 1k6mA1 PRO 250 HG2 -0.02 -0.05 0.10 -0.04 2.03 2.02 1k6mA1 PRO 250 HG3 -0.02 0.04 0.10 -0.04 2.03 2.10 1k6mA1 PRO 250 HD2 -0.00 0.02 0.22 -0.04 3.68 3.87 1k6mA1 PRO 250 HD3 -0.00 0.25 0.37 -0.04 3.65 4.23 1k6mA1 ARG 251 H 0.00 0.37 0.29 -0.55 8.46 8.58 1k6mA1 ARG 251 HA 0.00 -0.01 0.41 -0.75 4.34 3.99 1k6mA1 ARG 251 HB2 0.02 -0.01 -0.35 -0.04 1.90 1.53 1k6mA1 ARG 251 HB3 0.04 0.01 -0.10 -0.04 1.80 1.71 1k6mA1 ARG 251 HG2 0.17 0.02 -0.05 -0.04 1.67 1.76 1k6mA1 ARG 251 HG3 0.11 0.03 -0.13 -0.04 1.67 1.64 1k6mA1 ARG 251 HD2 -0.01 -0.16 -0.54 -0.04 3.22 2.47 1k6mA1 ARG 251 HD3 0.04 0.44 -0.18 -0.04 3.22 3.48 1k6mA1 SER 252 H -0.04 0.13 0.17 -0.55 8.46 8.17 1k6mA1 SER 252 HA -0.18 0.36 1.08 -0.75 4.49 5.00 1k6mA1 SER 252 HB2 -0.21 -0.08 0.03 -0.04 3.95 3.65 1k6mA1 SER 252 HB3 -0.63 -0.02 -0.03 -0.04 3.93 3.20 1k6mA1 ILE 253 H -0.31 0.71 0.37 -0.55 8.25 8.47 1k6mA1 ILE 253 HA -0.10 0.28 1.13 -0.75 4.18 4.73 1k6mA1 ILE 253 HB -0.41 -0.07 0.17 -0.04 1.89 1.53 1k6mA1 ILE 253 HG12 -0.08 0.06 -0.04 -0.04 1.49 1.40 1k6mA1 ILE 253 HG13 -0.14 -0.03 -0.42 -0.04 1.21 0.58 1k6mA1 ILE 253 HG23 -0.18 -0.02 -0.15 -0.04 0.93 0.53 1k6mA1 ILE 253 HD13 -0.42 0.01 -0.08 -0.04 0.88 0.35 1k6mA1 TYR 254 H 0.14 0.66 0.38 -0.55 8.29 8.92 1k6mA1 TYR 254 HA 0.03 0.29 1.03 -0.75 4.56 5.16 1k6mA1 TYR 254 HB2 0.05 -0.06 0.20 -0.04 3.06 3.20 1k6mA1 TYR 254 HB3 0.09 -0.03 -0.05 -0.04 2.98 2.95 1k6mA1 TYR 254 HD2 0.10 0.05 -0.15 -0.04 7.15 7.11 1k6mA1 TYR 254 HE2 0.06 0.00 -0.12 -0.04 6.85 6.74 1k6mA1 LEU 255 H 0.11 0.70 0.39 -0.55 8.37 9.02 1k6mA1 LEU 255 HA 0.12 0.21 1.06 -0.75 4.35 4.99 1k6mA1 LEU 255 HB2 0.08 -0.01 0.12 -0.04 1.64 1.79 1k6mA1 LEU 255 HB3 0.11 -0.05 0.01 -0.04 1.64 1.67 1k6mA1 LEU 255 HG 0.01 0.07 -0.22 -0.04 1.64 1.46 1k6mA1 LEU 255 HD13 0.18 0.00 -0.15 -0.04 0.93 0.92 1k6mA1 LEU 255 HD23 0.15 0.02 -0.14 -0.04 0.89 0.88 1k6mA1 CYS 256 H 0.09 0.70 0.39 -0.55 8.50 9.13 1k6mA1 CYS 256 HA 0.05 0.15 0.55 -0.75 4.58 4.58 1k6mA1 CYS 256 HB2 0.13 0.02 0.11 -0.04 2.97 3.19 1k6mA1 CYS 256 HB3 0.11 0.00 -0.23 -0.04 2.97 2.81 1k6mA1 ARG 257 H -0.04 0.19 0.12 -0.55 8.46 8.17 1k6mA1 ARG 257 HA -0.08 0.03 0.49 -0.75 4.34 4.02 1k6mA1 ARG 257 HB2 -0.25 -0.00 0.02 -0.04 1.90 1.62 1k6mA1 ARG 257 HB3 -0.60 -0.03 0.07 -0.04 1.80 1.19 1k6mA1 ARG 257 HG2 -0.01 -0.27 -0.30 -0.04 1.67 1.05 1k6mA1 ARG 257 HG3 -0.02 0.05 -0.28 -0.04 1.67 1.38 1k6mA1 ARG 257 HD2 0.00 0.25 -0.13 -0.04 3.22 3.30 1k6mA1 ARG 257 HD3 -0.12 0.02 -0.23 -0.04 3.22 2.85 1k6mA1 HIS 258 H -0.32 0.24 0.14 -0.55 8.41 7.92 1k6mA1 HIS 258 HA 0.04 0.08 0.36 -0.75 4.63 4.36 1k6mA1 HIS 258 HB2 0.02 0.09 -0.18 -0.04 3.26 3.15 1k6mA1 HIS 258 HB3 -0.09 -0.06 -0.25 -0.04 3.20 2.76 1k6mA1 HIS 258 HD2 0.05 0.58 -0.27 -0.04 6.97 7.29 1k6mA1 HIS 258 HE1 0.11 -0.11 0.10 -0.04 7.75 7.80 1k6mA1 GLY 259 H 0.21 0.12 0.12 -0.55 8.43 8.34 1k6mA1 GLY 259 HA2 0.18 0.07 0.49 -0.51 4.01 4.23 1k6mA1 GLY 259 HA3 0.29 0.13 0.41 -0.51 4.01 4.33 1k6mA1 GLU 260 H 0.67 0.15 0.11 -0.55 8.60 8.99 1k6mA1 GLU 260 HA 0.05 0.07 0.38 -0.75 4.29 4.03 1k6mA1 GLU 260 HB2 -0.15 0.11 0.14 -0.04 2.09 2.15 1k6mA1 GLU 260 HB3 0.21 -0.16 0.09 -0.04 1.99 2.08 1k6mA1 GLU 260 HG2 0.11 0.08 -0.17 -0.04 2.34 2.32 1k6mA1 GLU 260 HG3 0.03 0.04 0.06 -0.04 2.34 2.43 1k6mA1 SER 261 H 0.17 0.11 0.22 -0.55 8.46 8.41 1k6mA1 SER 261 HA 0.11 0.21 0.95 -0.75 4.49 5.01 1k6mA1 SER 261 HB2 0.03 0.12 -0.04 -0.04 3.95 4.01 1k6mA1 SER 261 HB3 0.07 0.12 -0.00 -0.04 3.93 4.08 1k6mA1 GLU 262 H 0.06 0.71 0.18 -0.55 8.60 9.00 1k6mA1 GLU 262 HA 0.07 0.05 0.40 -0.75 4.29 4.06 1k6mA1 GLU 262 HB2 0.03 -0.08 0.15 -0.04 2.09 2.15 1k6mA1 GLU 262 HB3 0.04 0.08 0.02 -0.04 1.99 2.09 1k6mA1 GLU 262 HG2 0.05 0.13 -0.15 -0.04 2.34 2.32 1k6mA1 GLU 262 HG3 0.03 0.03 0.00 -0.04 2.34 2.37 1k6mA1 LEU 263 H 0.03 0.08 -0.11 -0.55 8.37 7.82 1k6mA1 LEU 263 HA 0.03 0.16 0.50 -0.75 4.35 4.29 1k6mA1 LEU 263 HB2 0.01 -0.11 0.06 -0.04 1.64 1.56 1k6mA1 LEU 263 HB3 -0.00 0.33 -0.02 -0.04 1.64 1.90 1k6mA1 LEU 263 HG 0.01 -0.15 0.00 -0.04 1.64 1.46 1k6mA1 LEU 263 HD13 -0.02 0.00 -0.08 -0.04 0.93 0.80 1k6mA1 LEU 263 HD23 -0.00 0.04 -0.03 -0.04 0.89 0.85 1k6mA1 ASN 264 H 0.07 0.02 -0.52 -0.55 8.53 7.55 1k6mA1 ASN 264 HA 0.06 0.17 0.42 -0.75 4.76 4.65 1k6mA1 ASN 264 HB2 0.10 0.22 0.29 -0.04 2.88 3.45 1k6mA1 ASN 264 HB3 0.07 0.00 -0.02 -0.04 2.79 2.80 1k6mA1 ASN 264 HD21 0.15 -0.00 0.01 -0.04 7.03 7.15 1k6mA1 ASN 264 HD22 0.08 0.12 0.03 -0.04 7.74 7.92 1k6mA1 ILE 265 H 0.10 0.41 -0.06 -0.55 8.25 8.15 1k6mA1 ILE 265 HA 0.20 0.00 0.46 -0.75 4.18 4.09 1k6mA1 ILE 265 HB 0.13 0.03 0.16 -0.04 1.89 2.18 1k6mA1 ILE 265 HG12 0.48 0.03 0.09 -0.04 1.49 2.04 1k6mA1 ILE 265 HG13 0.19 -0.10 0.02 -0.04 1.21 1.29 1k6mA1 ILE 265 HG23 0.17 0.03 -0.07 -0.04 0.93 1.02 1k6mA1 ILE 265 HD13 0.11 -0.02 0.01 -0.04 0.88 0.94 1k6mA1 ARG 266 H 0.10 0.15 -0.55 -0.55 8.46 7.60 1k6mA1 ARG 266 HA 0.21 0.33 0.64 -0.75 4.34 4.76 1k6mA1 ARG 266 HB2 0.05 -0.03 0.09 -0.04 1.90 1.97 1k6mA1 ARG 266 HB3 0.07 0.00 0.10 -0.04 1.80 1.93 1k6mA1 ARG 266 HG2 0.09 0.03 -0.00 -0.04 1.67 1.75 1k6mA1 ARG 266 HG3 0.09 -0.05 -0.04 -0.04 1.67 1.63 1k6mA1 ARG 266 HD2 0.04 -0.04 -0.08 -0.04 3.22 3.10 1k6mA1 ARG 266 HD3 0.04 0.01 -0.02 -0.04 3.22 3.21 1k6mA1 GLY 267 H 0.06 0.38 -0.42 -0.55 8.43 7.90 1k6mA1 GLY 267 HA2 -0.06 0.05 0.31 -0.51 4.01 3.80 1k6mA1 GLY 267 HA3 -0.45 0.00 0.43 -0.51 4.01 3.49 1k6mA1 ARG 268 H -0.05 0.52 -0.05 -0.55 8.46 8.33 1k6mA1 ARG 268 HA -0.17 0.34 0.95 -0.75 4.34 4.70 1k6mA1 ARG 268 HB2 -0.04 -0.20 -0.01 -0.04 1.90 1.61 1k6mA1 ARG 268 HB3 -0.07 0.26 -0.20 -0.04 1.80 1.75 1k6mA1 ARG 268 HG2 -0.08 0.06 -0.42 -0.04 1.67 1.18 1k6mA1 ARG 268 HG3 -0.02 -0.11 -0.22 -0.04 1.67 1.28 1k6mA1 ARG 268 HD2 -0.01 -0.14 -0.03 -0.04 3.22 3.00 1k6mA1 ARG 268 HD3 -0.03 0.39 0.02 -0.04 3.22 3.55 1k6mA1 ILE 269 H -0.18 0.56 0.14 -0.55 8.25 8.22 1k6mA1 ILE 269 HA -0.06 0.09 0.63 -0.75 4.18 4.09 1k6mA1 ILE 269 HB -0.04 -0.08 0.01 -0.04 1.89 1.75 1k6mA1 ILE 269 HG12 -0.16 0.15 0.09 -0.04 1.49 1.53 1k6mA1 ILE 269 HG13 -0.07 -0.19 -0.22 -0.04 1.21 0.69 1k6mA1 ILE 269 HG23 -0.31 0.03 -0.05 -0.04 0.93 0.56 1k6mA1 ILE 269 HD13 -0.05 0.02 -0.10 -0.04 0.88 0.71 1k6mA1 GLY 270 H -0.02 0.08 0.18 -0.55 8.43 8.13 1k6mA1 GLY 270 HA2 -0.04 0.05 0.38 -0.51 4.01 3.89 1k6mA1 GLY 270 HA3 -0.04 -0.03 0.53 -0.51 4.01 3.96 1k6mA1 GLY 271 H -0.04 0.07 0.20 -0.55 8.43 8.12 1k6mA1 GLY 271 HA2 -0.03 0.07 0.34 -0.51 4.01 3.87 1k6mA1 GLY 271 HA3 -0.03 0.12 0.44 -0.51 4.01 4.03 1k6mA1 ASP 272 H -0.02 0.18 0.07 -0.55 8.40 8.09 1k6mA1 ASP 272 HA -0.03 0.17 0.87 -0.75 4.63 4.89 1k6mA1 ASP 272 HB2 -0.02 0.04 -0.04 -0.04 2.71 2.64 1k6mA1 ASP 272 HB3 -0.01 0.05 0.20 -0.04 2.70 2.90 1k6mA1 SER 273 H -0.02 0.16 -0.05 -0.55 8.46 8.01 1k6mA1 SER 273 HA 0.01 0.15 0.52 -0.75 4.49 4.41 1k6mA1 SER 273 HB2 0.02 0.01 0.19 -0.04 3.95 4.13 1k6mA1 SER 273 HB3 0.00 0.10 0.12 -0.04 3.93 4.12 1k6mA1 GLY 274 H 0.02 0.12 0.18 -0.55 8.43 8.21 1k6mA1 GLY 274 HA2 0.02 0.14 0.71 -0.51 4.01 4.38 1k6mA1 GLY 274 HA3 0.03 0.11 0.37 -0.51 4.01 4.01 1k6mA1 LEU 275 H 0.05 0.15 0.12 -0.55 8.37 8.14 1k6mA1 LEU 275 HA 0.11 0.13 0.52 -0.75 4.35 4.36 1k6mA1 LEU 275 HB2 0.07 0.02 0.05 -0.04 1.64 1.73 1k6mA1 LEU 275 HB3 0.11 -0.02 -0.06 -0.04 1.64 1.63 1k6mA1 LEU 275 HG 0.07 -0.06 0.04 -0.04 1.64 1.65 1k6mA1 LEU 275 HD13 0.06 0.02 -0.24 -0.04 0.93 0.74 1k6mA1 LEU 275 HD23 0.18 -0.06 -0.10 -0.04 0.89 0.87 1k6mA1 SER 276 H 0.12 0.75 0.33 -0.55 8.46 9.11 1k6mA1 SER 276 HA 0.07 0.19 0.55 -0.75 4.49 4.54 1k6mA1 SER 276 HB2 0.08 0.02 0.12 -0.04 3.95 4.13 1k6mA1 SER 276 HB3 0.10 0.06 -0.21 -0.04 3.93 3.85 1k6mA1 VAL 277 H 0.06 0.20 0.15 -0.55 8.24 8.10 1k6mA1 VAL 277 HA 0.06 0.18 0.42 -0.75 4.13 4.02 1k6mA1 VAL 277 HB 0.04 0.05 -0.12 -0.04 2.12 2.06 1k6mA1 VAL 277 HG13 0.03 0.03 0.03 -0.04 0.97 1.02 1k6mA1 VAL 277 HG23 0.03 0.00 0.11 -0.04 0.95 1.05 1k6mA1 ARG 278 H 0.10 0.07 -0.04 -0.55 8.46 8.03 1k6mA1 ARG 278 HA 0.08 0.15 0.46 -0.75 4.34 4.28 1k6mA1 ARG 278 HB2 0.22 -0.10 0.06 -0.04 1.90 2.04 1k6mA1 ARG 278 HB3 0.23 0.31 0.09 -0.04 1.80 2.38 1k6mA1 ARG 278 HG2 0.09 0.01 0.02 -0.04 1.67 1.75 1k6mA1 ARG 278 HG3 0.11 -0.10 0.07 -0.04 1.67 1.71 1k6mA1 ARG 278 HD2 0.15 0.17 -0.05 -0.04 3.22 3.44 1k6mA1 ARG 278 HD3 0.10 0.01 -0.04 -0.04 3.22 3.26 1k6mA1 GLY 279 H 0.15 -0.02 -0.41 -0.55 8.43 7.61 1k6mA1 GLY 279 HA2 0.30 -0.14 0.44 -0.51 4.01 4.10 1k6mA1 GLY 279 HA3 0.19 0.23 0.21 -0.51 4.01 4.13 1k6mA1 LYS 280 H 0.10 0.49 -0.31 -0.55 8.42 8.14 1k6mA1 LYS 280 HA 0.08 0.02 0.38 -0.75 4.32 4.05 1k6mA1 LYS 280 HB2 0.08 0.08 0.16 -0.04 1.87 2.15 1k6mA1 LYS 280 HB3 0.12 0.02 -0.01 -0.04 1.79 1.88 1k6mA1 LYS 280 HG2 0.09 0.02 -0.00 -0.04 1.46 1.53 1k6mA1 LYS 280 HG3 0.08 -0.11 -0.05 -0.04 1.46 1.33 1k6mA1 LYS 280 HD2 0.07 0.01 -0.20 -0.04 1.69 1.53 1k6mA1 LYS 280 HD3 0.06 -0.03 -0.12 -0.04 1.68 1.56 1k6mA1 LYS 280 HE2 0.06 0.02 -0.03 -0.04 2.99 3.00 1k6mA1 LYS 280 HE3 0.06 -0.03 -0.03 -0.04 2.99 2.94 1k6mA1 GLN 281 H 0.07 0.30 -0.31 -0.55 8.47 7.99 1k6mA1 GLN 281 HA 0.09 0.09 0.50 -0.75 4.36 4.28 1k6mA1 GLN 281 HB2 0.04 0.03 0.14 -0.04 2.15 2.32 1k6mA1 GLN 281 HB3 0.01 0.04 0.14 -0.04 2.02 2.18 1k6mA1 GLN 281 HG2 0.01 0.01 -0.00 -0.04 2.40 2.38 1k6mA1 GLN 281 HG3 0.01 -0.00 0.05 -0.04 2.39 2.41 1k6mA1 GLN 281 HE21 0.03 -0.02 0.02 -0.04 6.97 6.95 1k6mA1 GLN 281 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.65 1k6mA1 TYR 282 H -0.01 0.58 -0.03 -0.55 8.29 8.28 1k6mA1 TYR 282 HA -0.21 0.07 0.41 -0.75 4.56 4.07 1k6mA1 TYR 282 HB2 -1.07 0.03 0.12 -0.04 3.06 2.09 1k6mA1 TYR 282 HB3 -0.42 0.02 0.24 -0.04 2.98 2.78 1k6mA1 TYR 282 HD2 -0.13 0.01 -0.04 -0.04 7.15 6.96 1k6mA1 TYR 282 HE2 -0.06 0.13 -0.21 -0.04 6.85 6.67 1k6mA1 ALA 283 H 0.00 0.48 -0.15 -0.55 8.40 8.19 1k6mA1 ALA 283 HA -0.34 -0.00 0.40 -0.75 4.34 3.64 1k6mA1 ALA 283 HB3 -0.20 0.05 0.14 -0.04 1.41 1.36 1k6mA1 TYR 284 H 0.01 0.35 -0.39 -0.55 8.29 7.71 1k6mA1 TYR 284 HA -0.10 0.13 0.64 -0.75 4.56 4.47 1k6mA1 TYR 284 HB2 -0.06 0.11 0.14 -0.04 3.06 3.21 1k6mA1 TYR 284 HB3 -0.06 -0.03 0.05 -0.04 2.98 2.91 1k6mA1 TYR 284 HD2 -0.04 0.14 0.09 -0.04 7.15 7.30 1k6mA1 TYR 284 HE2 -0.02 0.00 0.02 -0.04 6.85 6.81 1k6mA1 ALA 285 H -0.11 0.36 -0.00 -0.55 8.40 8.10 1k6mA1 ALA 285 HA -0.04 0.05 0.51 -0.75 4.34 4.11 1k6mA1 ALA 285 HB3 -0.10 0.02 0.12 -0.04 1.41 1.40 1k6mA1 LEU 286 H -0.45 0.69 -0.14 -0.55 8.37 7.93 1k6mA1 LEU 286 HA -0.22 0.00 0.33 -0.75 4.35 3.71 1k6mA1 LEU 286 HB2 -1.07 -0.06 -0.01 -0.04 1.64 0.46 1k6mA1 LEU 286 HB3 -0.50 0.25 0.11 -0.04 1.64 1.46 1k6mA1 LEU 286 HG -0.17 0.01 -0.34 -0.04 1.64 1.10 1k6mA1 LEU 286 HD13 -0.09 -0.02 -0.12 -0.04 0.93 0.66 1k6mA1 LEU 286 HD23 -0.19 0.01 -0.12 -0.04 0.89 0.55 1k6mA1 ALA 287 H -0.21 0.48 -0.11 -0.55 8.40 8.02 1k6mA1 ALA 287 HA -0.10 -0.00 0.34 -0.75 4.34 3.82 1k6mA1 ALA 287 HB3 -0.10 0.04 0.02 -0.04 1.41 1.33 1k6mA1 ASN 288 H -0.03 0.40 -0.53 -0.55 8.53 7.82 1k6mA1 ASN 288 HA -0.01 0.01 0.40 -0.75 4.76 4.40 1k6mA1 ASN 288 HB2 0.01 0.08 0.16 -0.04 2.88 3.09 1k6mA1 ASN 288 HB3 0.01 0.21 0.17 -0.04 2.79 3.14 1k6mA1 ASN 288 HD21 0.00 -0.05 -0.02 -0.04 7.03 6.92 1k6mA1 ASN 288 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1k6mA1 PHE 289 H 0.09 0.53 -0.12 -0.55 8.34 8.29 1k6mA1 PHE 289 HA -0.07 -0.01 0.39 -0.75 4.62 4.18 1k6mA1 PHE 289 HB2 -0.08 0.01 0.07 -0.04 3.15 3.10 1k6mA1 PHE 289 HB3 -0.13 0.14 0.21 -0.04 3.06 3.24 1k6mA1 PHE 289 HD2 -0.11 0.01 -0.12 -0.04 7.28 7.02 1k6mA1 PHE 289 HE2 -0.06 -0.02 -0.14 -0.04 7.38 7.13 1k6mA1 PHE 289 HZ 0.11 -0.01 -0.13 -0.04 7.32 7.25 1k6mA1 ILE 290 H 0.02 0.80 -0.01 -0.55 8.25 8.51 1k6mA1 ILE 290 HA -0.40 -0.03 0.34 -0.75 4.18 3.34 1k6mA1 ILE 290 HB -0.10 0.10 0.11 -0.04 1.89 1.95 1k6mA1 ILE 290 HG12 -0.01 0.07 -0.07 -0.04 1.49 1.43 1k6mA1 ILE 290 HG13 -0.12 -0.03 -0.11 -0.04 1.21 0.91 1k6mA1 ILE 290 HG23 -0.15 -0.01 -0.17 -0.04 0.93 0.56 1k6mA1 ILE 290 HD13 -0.37 -0.02 -0.09 -0.04 0.88 0.36 1k6mA1 GLN 291 H -0.10 0.63 -0.26 -0.55 8.47 8.18 1k6mA1 GLN 291 HA -0.10 -0.02 0.41 -0.75 4.36 3.90 1k6mA1 GLN 291 HB2 -0.06 0.15 0.12 -0.04 2.15 2.32 1k6mA1 GLN 291 HB3 -0.06 -0.10 0.04 -0.04 2.02 1.86 1k6mA1 GLN 291 HG2 -0.05 -0.07 0.05 -0.04 2.40 2.28 1k6mA1 GLN 291 HG3 -0.06 0.40 0.15 -0.04 2.39 2.83 1k6mA1 GLN 291 HE21 0.00 -0.08 -0.04 -0.04 6.97 6.82 1k6mA1 GLN 291 HE22 -0.02 0.07 -0.02 -0.04 7.69 7.69 1k6mA1 SER 292 H -0.16 0.46 -0.25 -0.55 8.46 7.96 1k6mA1 SER 292 HA -0.10 -0.01 0.49 -0.75 4.49 4.12 1k6mA1 SER 292 HB2 -0.08 -0.12 0.10 -0.04 3.95 3.81 1k6mA1 SER 292 HB3 -0.10 0.15 0.18 -0.04 3.93 4.11 1k6mA1 GLN 293 H -0.34 0.42 -0.36 -0.55 8.47 7.64 1k6mA1 GLN 293 HA -0.20 0.04 0.50 -0.75 4.36 3.95 1k6mA1 GLN 293 HB2 -0.34 0.15 0.07 -0.04 2.15 1.98 1k6mA1 GLN 293 HB3 -0.12 -0.07 -0.04 -0.04 2.02 1.74 1k6mA1 GLN 293 HG2 -0.97 0.10 -0.10 -0.04 2.40 1.39 1k6mA1 GLN 293 HG3 -0.85 -0.08 -0.11 -0.04 2.39 1.32 1k6mA1 GLN 293 HE21 -0.01 -0.05 -0.08 -0.04 6.97 6.79 1k6mA1 GLN 293 HE22 -0.36 0.03 -0.14 -0.04 7.69 7.18 1k6mA1 GLY 294 H -0.13 0.34 -0.39 -0.55 8.43 7.71 1k6mA1 GLY 294 HA2 -0.06 0.03 0.27 -0.51 4.01 3.73 1k6mA1 GLY 294 HA3 -0.06 -0.01 0.29 -0.51 4.01 3.73 1k6mA1 ILE 295 H -0.08 0.12 -0.13 -0.55 8.25 7.61 1k6mA1 ILE 295 HA 0.00 0.09 0.47 -0.75 4.18 3.99 1k6mA1 ILE 295 HB -0.05 -0.04 -0.04 -0.04 1.89 1.72 1k6mA1 ILE 295 HG12 0.15 0.01 -0.11 -0.04 1.49 1.50 1k6mA1 ILE 295 HG13 -0.05 -0.01 -0.32 -0.04 1.21 0.79 1k6mA1 ILE 295 HG23 0.05 0.01 -0.27 -0.04 0.93 0.67 1k6mA1 ILE 295 HD13 -0.31 0.01 -0.07 -0.04 0.88 0.47 1k6mA1 SER 296 H 0.00 0.14 0.14 -0.55 8.46 8.19 1k6mA1 SER 296 HA -0.02 0.06 0.59 -0.75 4.49 4.37 1k6mA1 SER 296 HB2 -0.01 -0.04 0.08 -0.04 3.95 3.94 1k6mA1 SER 296 HB3 -0.01 0.03 0.10 -0.04 3.93 4.01 1k6mA1 SER 297 H -0.02 0.08 0.13 -0.55 8.46 8.10 1k6mA1 SER 297 HA -0.02 -0.01 0.36 -0.75 4.49 4.07 1k6mA1 SER 297 HB2 -0.01 0.04 0.06 -0.04 3.95 3.99 1k6mA1 SER 297 HB3 -0.01 -0.04 0.11 -0.04 3.93 3.95 1k6mA1 LEU 298 H -0.03 0.06 -0.08 -0.55 8.37 7.78 1k6mA1 LEU 298 HA -0.01 0.26 0.66 -0.75 4.35 4.51 1k6mA1 LEU 298 HB2 -0.02 -0.01 -0.16 -0.04 1.64 1.40 1k6mA1 LEU 298 HB3 -0.04 -0.05 -0.02 -0.04 1.64 1.49 1k6mA1 LEU 298 HG -0.04 0.08 -0.42 -0.04 1.64 1.22 1k6mA1 LEU 298 HD13 0.07 -0.00 -0.32 -0.04 0.93 0.64 1k6mA1 LEU 298 HD23 -0.09 -0.02 -0.15 -0.04 0.89 0.59 1k6mA1 LYS 299 H -0.06 0.60 0.39 -0.55 8.42 8.79 1k6mA1 LYS 299 HA -0.13 0.11 0.78 -0.75 4.32 4.32 1k6mA1 LYS 299 HB2 -0.11 0.13 0.13 -0.04 1.87 1.99 1k6mA1 LYS 299 HB3 -0.37 -0.06 0.02 -0.04 1.79 1.34 1k6mA1 LYS 299 HG2 -0.09 -0.00 -0.01 -0.04 1.46 1.32 1k6mA1 LYS 299 HG3 -0.10 0.01 -0.05 -0.04 1.46 1.28 1k6mA1 LYS 299 HD2 -0.95 -0.01 -0.22 -0.04 1.69 0.47 1k6mA1 LYS 299 HD3 -0.23 -0.08 0.08 -0.04 1.68 1.40 1k6mA1 LYS 299 HE2 0.20 0.02 -0.08 -0.04 2.99 3.08 1k6mA1 LYS 299 HE3 0.09 -0.04 -0.07 -0.04 2.99 2.94 1k6mA1 VAL 300 H -0.19 0.22 0.20 -0.55 8.24 7.92 1k6mA1 VAL 300 HA -0.16 0.36 1.20 -0.75 4.13 4.78 1k6mA1 VAL 300 HB 0.04 0.05 0.17 -0.04 2.12 2.34 1k6mA1 VAL 300 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.72 1k6mA1 VAL 300 HG23 -0.05 0.01 -0.25 -0.04 0.95 0.62 1k6mA1 PHE 301 H 0.00 0.67 0.41 -0.55 8.34 8.87 1k6mA1 PHE 301 HA -0.09 0.25 1.11 -0.75 4.62 5.14 1k6mA1 PHE 301 HB2 0.11 -0.03 0.10 -0.04 3.15 3.29 1k6mA1 PHE 301 HB3 0.09 -0.00 0.01 -0.04 3.06 3.11 1k6mA1 PHE 301 HD2 -0.09 0.02 -0.07 -0.04 7.28 7.10 1k6mA1 PHE 301 HE2 0.15 0.03 -0.16 -0.04 7.38 7.37 1k6mA1 PHE 301 HZ 0.21 0.06 -0.14 -0.04 7.32 7.42 1k6mA1 THR 302 H 0.10 0.68 0.41 -0.55 8.28 8.92 1k6mA1 THR 302 HA 0.08 0.38 0.90 -0.75 4.39 4.99 1k6mA1 THR 302 HB -0.01 -0.19 -0.05 -0.04 4.32 4.03 1k6mA1 THR 302 HG23 -0.24 0.01 -0.28 -0.04 1.22 0.68 1k6mA1 SER 303 H 0.11 0.08 0.14 -0.55 8.46 8.25 1k6mA1 SER 303 HA 0.17 0.34 0.71 -0.75 4.49 4.95 1k6mA1 SER 303 HB2 0.19 -0.12 0.02 -0.04 3.95 4.00 1k6mA1 SER 303 HB3 0.30 0.23 -0.23 -0.04 3.93 4.19 1k6mA1 ARG 304 H 0.10 0.18 0.09 -0.55 8.46 8.28 1k6mA1 ARG 304 HA 0.08 0.21 0.64 -0.75 4.34 4.52 1k6mA1 ARG 304 HB2 0.05 0.01 0.04 -0.04 1.90 1.95 1k6mA1 ARG 304 HB3 0.05 0.05 0.10 -0.04 1.80 1.96 1k6mA1 ARG 304 HG2 0.09 -0.01 -0.42 -0.04 1.67 1.29 1k6mA1 ARG 304 HG3 0.08 -0.05 -0.08 -0.04 1.67 1.58 1k6mA1 ARG 304 HD2 0.05 0.03 -0.00 -0.04 3.22 3.25 1k6mA1 ARG 304 HD3 0.05 0.04 -0.01 -0.04 3.22 3.25 1k6mA1 MET 305 H 0.12 -0.04 -0.14 -0.55 8.47 7.85 1k6mA1 MET 305 HA 0.04 0.20 0.74 -0.75 4.52 4.74 1k6mA1 MET 305 HB2 0.16 -0.05 0.15 -0.04 2.15 2.38 1k6mA1 MET 305 HB3 0.08 -0.05 0.04 -0.04 2.03 2.06 1k6mA1 MET 305 HG2 -0.02 0.07 0.10 -0.04 2.63 2.74 1k6mA1 MET 305 HG3 -0.01 0.01 -0.00 -0.04 2.56 2.52 1k6mA1 MET 305 HE3 -0.10 0.06 0.03 -0.04 2.10 2.05 1k6mA1 LYS 306 H 0.03 0.23 0.17 -0.55 8.42 8.30 1k6mA1 LYS 306 HA 0.03 0.09 0.31 -0.75 4.32 4.00 1k6mA1 LYS 306 HB2 0.02 0.08 0.16 -0.04 1.87 2.08 1k6mA1 LYS 306 HB3 0.01 0.11 -0.03 -0.04 1.79 1.84 1k6mA1 LYS 306 HG2 0.03 -0.05 0.06 -0.04 1.46 1.45 1k6mA1 LYS 306 HG3 0.02 0.07 0.03 -0.04 1.46 1.54 1k6mA1 LYS 306 HD2 0.02 -0.02 -0.14 -0.04 1.69 1.51 1k6mA1 LYS 306 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 1k6mA1 LYS 306 HE2 0.02 0.05 0.01 -0.04 2.99 3.02 1k6mA1 LYS 306 HE3 0.02 0.10 -0.04 -0.04 2.99 3.02 1k6mA1 ARG 307 H 0.00 0.15 -0.19 -0.55 8.46 7.88 1k6mA1 ARG 307 HA 0.03 0.00 0.36 -0.75 4.34 3.98 1k6mA1 ARG 307 HB2 -0.04 0.05 -0.06 -0.04 1.90 1.80 1k6mA1 ARG 307 HB3 -0.07 0.11 -0.02 -0.04 1.80 1.78 1k6mA1 ARG 307 HG2 -0.05 -0.11 -0.01 -0.04 1.67 1.46 1k6mA1 ARG 307 HG3 -0.50 0.04 -0.07 -0.04 1.67 1.10 1k6mA1 ARG 307 HD2 -0.87 -0.01 -0.05 -0.04 3.22 2.25 1k6mA1 ARG 307 HD3 -0.19 0.08 -0.04 -0.04 3.22 3.03 1k6mA1 THR 308 H 0.04 0.20 -0.18 -0.55 8.28 7.79 1k6mA1 THR 308 HA 0.04 0.07 0.51 -0.75 4.39 4.24 1k6mA1 THR 308 HB -0.02 0.25 0.09 -0.04 4.32 4.60 1k6mA1 THR 308 HG23 -0.20 -0.01 -0.01 -0.04 1.22 0.96 1k6mA1 ILE 309 H 0.01 0.37 -0.16 -0.55 8.25 7.92 1k6mA1 ILE 309 HA -0.17 0.07 0.29 -0.75 4.18 3.62 1k6mA1 ILE 309 HB 0.03 0.02 0.05 -0.04 1.89 1.95 1k6mA1 ILE 309 HG12 0.15 0.02 -0.08 -0.04 1.49 1.54 1k6mA1 ILE 309 HG13 0.06 -0.02 -0.15 -0.04 1.21 1.05 1k6mA1 ILE 309 HG23 0.11 0.00 -0.19 -0.04 0.93 0.82 1k6mA1 ILE 309 HD13 0.08 -0.02 -0.27 -0.04 0.88 0.63 1k6mA1 GLN 310 H -0.00 0.68 -0.05 -0.55 8.47 8.55 1k6mA1 GLN 310 HA -0.01 0.04 0.35 -0.75 4.36 3.98 1k6mA1 GLN 310 HB2 0.02 0.02 0.11 -0.04 2.15 2.26 1k6mA1 GLN 310 HB3 0.01 -0.02 -0.03 -0.04 2.02 1.95 1k6mA1 GLN 310 HG2 0.03 0.02 0.04 -0.04 2.40 2.45 1k6mA1 GLN 310 HG3 0.02 0.16 0.07 -0.04 2.39 2.60 1k6mA1 GLN 310 HE21 0.04 -0.04 0.05 -0.04 6.97 6.98 1k6mA1 GLN 310 HE22 0.03 0.08 0.02 -0.04 7.69 7.78 1k6mA1 THR 311 H -0.03 0.34 -0.29 -0.55 8.28 7.76 1k6mA1 THR 311 HA -0.09 -0.02 0.46 -0.75 4.39 3.98 1k6mA1 THR 311 HB -0.03 0.17 0.15 -0.04 4.32 4.56 1k6mA1 THR 311 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.16 1k6mA1 ALA 312 H -0.23 0.49 -0.23 -0.55 8.40 7.88 1k6mA1 ALA 312 HA -0.27 0.04 0.38 -0.75 4.34 3.73 1k6mA1 ALA 312 HB3 -0.94 0.04 0.02 -0.04 1.41 0.49 1k6mA1 GLU 313 H -0.18 0.43 -0.17 -0.55 8.60 8.13 1k6mA1 GLU 313 HA 0.05 0.01 0.36 -0.75 4.29 3.97 1k6mA1 GLU 313 HB2 -0.04 0.14 0.08 -0.04 2.09 2.23 1k6mA1 GLU 313 HB3 0.03 -0.06 0.04 -0.04 1.99 1.96 1k6mA1 GLU 313 HG2 -0.03 0.32 0.07 -0.04 2.34 2.66 1k6mA1 GLU 313 HG3 0.02 -0.12 -0.01 -0.04 2.34 2.18 1k6mA1 ALA 314 H -0.23 0.31 -0.47 -0.55 8.40 7.47 1k6mA1 ALA 314 HA -0.43 -0.00 0.33 -0.75 4.34 3.48 1k6mA1 ALA 314 HB3 -0.80 0.03 -0.06 -0.04 1.41 0.55 1k6mA1 LEU 315 H -0.15 0.54 -0.39 -0.55 8.37 7.82 1k6mA1 LEU 315 HA -0.10 0.06 0.52 -0.75 4.35 4.08 1k6mA1 LEU 315 HB2 -0.06 0.11 0.08 -0.04 1.64 1.73 1k6mA1 LEU 315 HB3 -0.06 -0.03 0.02 -0.04 1.64 1.53 1k6mA1 LEU 315 HG -0.17 0.03 0.01 -0.04 1.64 1.47 1k6mA1 LEU 315 HD13 -0.11 -0.01 -0.05 -0.04 0.93 0.72 1k6mA1 LEU 315 HD23 -0.13 -0.02 -0.08 -0.04 0.89 0.62 1k6mA1 GLY 316 H -0.01 0.31 -0.16 -0.55 8.43 8.03 1k6mA1 GLY 316 HA2 0.03 -0.02 0.28 -0.51 4.01 3.79 1k6mA1 GLY 316 HA3 0.01 0.04 0.43 -0.51 4.01 3.99 1k6mA1 VAL 317 H 0.04 0.17 -0.17 -0.55 8.24 7.73 1k6mA1 VAL 317 HA 0.01 0.16 0.79 -0.75 4.13 4.32 1k6mA1 VAL 317 HB -0.01 0.07 0.04 -0.04 2.12 2.19 1k6mA1 VAL 317 HG13 -0.02 0.03 -0.19 -0.04 0.97 0.75 1k6mA1 VAL 317 HG23 0.00 -0.02 -0.20 -0.04 0.95 0.70 1k6mA1 PRO 318 HA -0.10 0.03 0.50 -0.51 4.44 4.35 1k6mA1 PRO 318 HB2 -0.06 0.03 0.01 -0.04 2.28 2.22 1k6mA1 PRO 318 HB3 -0.09 -0.00 0.12 -0.04 2.02 2.00 1k6mA1 PRO 318 HG2 -0.03 0.03 0.08 -0.04 2.03 2.06 1k6mA1 PRO 318 HG3 -0.03 0.01 0.07 -0.04 2.03 2.03 1k6mA1 PRO 318 HD2 -0.02 0.12 0.19 -0.04 3.68 3.94 1k6mA1 PRO 318 HD3 -0.01 0.13 0.21 -0.04 3.65 3.93 1k6mA1 TYR 319 H -0.46 0.23 0.26 -0.55 8.29 7.78 1k6mA1 TYR 319 HA -0.08 0.17 0.72 -0.75 4.56 4.62 1k6mA1 TYR 319 HB2 -0.05 -0.01 -0.11 -0.04 3.06 2.84 1k6mA1 TYR 319 HB3 -0.06 0.11 -0.20 -0.04 2.98 2.80 1k6mA1 TYR 319 HD2 -0.03 0.15 -0.33 -0.04 7.15 6.89 1k6mA1 TYR 319 HE2 -0.01 -0.03 -0.16 -0.04 6.85 6.60 1k6mA1 GLU 320 H 0.12 0.77 0.40 -0.55 8.60 9.33 1k6mA1 GLU 320 HA -0.09 0.12 1.04 -0.75 4.29 4.60 1k6mA1 GLU 320 HB2 0.01 0.01 -0.06 -0.04 2.09 2.01 1k6mA1 GLU 320 HB3 0.06 0.02 0.12 -0.04 1.99 2.14 1k6mA1 GLU 320 HG2 -0.53 0.08 -0.19 -0.04 2.34 1.66 1k6mA1 GLU 320 HG3 -0.07 -0.04 0.08 -0.04 2.34 2.27 1k6mA1 GLN 321 H -0.06 0.15 0.16 -0.55 8.47 8.17 1k6mA1 GLN 321 HA 0.01 0.19 0.74 -0.75 4.36 4.55 1k6mA1 GLN 321 HB2 0.04 -0.03 0.05 -0.04 2.15 2.17 1k6mA1 GLN 321 HB3 0.08 -0.03 -0.22 -0.04 2.02 1.81 1k6mA1 GLN 321 HG2 0.19 0.11 -0.11 -0.04 2.40 2.55 1k6mA1 GLN 321 HG3 0.20 -0.04 -0.17 -0.04 2.39 2.35 1k6mA1 GLN 321 HE21 0.08 -0.01 -0.03 -0.04 6.97 6.96 1k6mA1 GLN 321 HE22 0.11 0.04 -0.06 -0.04 7.69 7.74 1k6mA1 PHE 322 H 0.11 0.62 0.20 -0.55 8.34 8.73 1k6mA1 PHE 322 HA 0.02 0.18 0.94 -0.75 4.62 5.01 1k6mA1 PHE 322 HB2 0.00 0.13 0.14 -0.04 3.15 3.38 1k6mA1 PHE 322 HB3 -0.03 -0.14 -0.02 -0.04 3.06 2.83 1k6mA1 PHE 322 HD2 -0.18 0.00 0.02 -0.04 7.28 7.08 1k6mA1 PHE 322 HE2 -1.03 0.03 -0.08 -0.04 7.38 6.26 1k6mA1 PHE 322 HZ -0.13 0.04 -0.09 -0.04 7.32 7.10 1k6mA1 LYS 323 H 0.17 0.29 0.09 -0.55 8.42 8.42 1k6mA1 LYS 323 HA 0.08 -0.06 0.40 -0.75 4.32 3.99 1k6mA1 LYS 323 HB2 0.06 0.03 0.11 -0.04 1.87 2.04 1k6mA1 LYS 323 HB3 0.06 0.05 0.12 -0.04 1.79 1.98 1k6mA1 LYS 323 HG2 0.02 0.05 -0.01 -0.04 1.46 1.48 1k6mA1 LYS 323 HG3 0.02 0.05 -0.20 -0.04 1.46 1.29 1k6mA1 LYS 323 HD2 0.01 -0.01 0.07 -0.04 1.69 1.72 1k6mA1 LYS 323 HD3 0.04 -0.09 0.10 -0.04 1.68 1.69 1k6mA1 LYS 323 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 1k6mA1 LYS 323 HE3 0.02 0.04 0.01 -0.04 2.99 3.02 1k6mA1 ALA 324 H 0.07 0.07 -0.38 -0.55 8.40 7.61 1k6mA1 ALA 324 HA 0.01 0.12 0.42 -0.75 4.34 4.14 1k6mA1 ALA 324 HB3 -0.05 0.06 0.05 -0.04 1.41 1.43 1k6mA1 LEU 325 H 0.14 0.47 -0.38 -0.55 8.37 8.05 1k6mA1 LEU 325 HA 0.11 0.22 0.72 -0.75 4.35 4.65 1k6mA1 LEU 325 HB2 0.21 0.14 0.01 -0.04 1.64 1.96 1k6mA1 LEU 325 HB3 0.21 -0.13 -0.06 -0.04 1.64 1.62 1k6mA1 LEU 325 HG 0.16 -0.02 -0.18 -0.04 1.64 1.56 1k6mA1 LEU 325 HD13 0.26 0.04 -0.22 -0.04 0.93 0.97 1k6mA1 LEU 325 HD23 0.15 0.00 -0.10 -0.04 0.89 0.91 1k6mA1 ASN 326 H 0.06 0.34 -0.18 -0.55 8.53 8.21 1k6mA1 ASN 326 HA -0.03 -0.20 0.41 -0.75 4.76 4.19 1k6mA1 ASN 326 HB2 -0.02 0.18 0.08 -0.04 2.88 3.09 1k6mA1 ASN 326 HB3 -0.08 0.05 0.04 -0.04 2.79 2.76 1k6mA1 ASN 326 HD21 0.01 -0.05 0.03 -0.04 7.03 6.98 1k6mA1 ASN 326 HD22 -0.02 0.08 0.04 -0.04 7.74 7.79 1k6mA1 GLU 327 H -0.57 -0.02 0.17 -0.55 8.60 7.63 1k6mA1 GLU 327 HA -0.14 -0.01 0.44 -0.75 4.29 3.83 1k6mA1 GLU 327 HB2 -0.72 -0.07 0.17 -0.04 2.09 1.42 1k6mA1 GLU 327 HB3 -0.32 0.04 0.16 -0.04 1.99 1.82 1k6mA1 GLU 327 HG2 -0.03 -0.04 0.10 -0.04 2.34 2.33 1k6mA1 GLU 327 HG3 -0.08 0.30 0.01 -0.04 2.34 2.53 1k6mA1 ILE 328 H -0.10 -0.08 0.14 -0.55 8.25 7.66 1k6mA1 ILE 328 HA -0.12 0.11 0.33 -0.75 4.18 3.74 1k6mA1 ILE 328 HB -0.26 -0.04 0.08 -0.04 1.89 1.63 1k6mA1 ILE 328 HG12 -0.14 0.06 -0.16 -0.04 1.49 1.21 1k6mA1 ILE 328 HG13 -0.21 0.00 -0.03 -0.04 1.21 0.93 1k6mA1 ILE 328 HG23 -0.08 -0.02 -0.18 -0.04 0.93 0.60 1k6mA1 ILE 328 HD13 -0.56 0.01 -0.27 -0.04 0.88 0.03 1k6mA1 ASP 329 H -0.08 0.14 0.17 -0.55 8.40 8.08 1k6mA1 ASP 329 HA -0.05 0.11 0.91 -0.75 4.63 4.86 1k6mA1 ASP 329 HB2 -0.05 0.11 0.07 -0.04 2.71 2.80 1k6mA1 ASP 329 HB3 -0.05 -0.01 0.23 -0.04 2.70 2.82 1k6mA1 ALA 330 H -0.00 0.15 0.08 -0.55 8.40 8.08 1k6mA1 ALA 330 HA 0.17 0.20 0.47 -0.75 4.34 4.42 1k6mA1 ALA 330 HB3 0.08 0.00 -0.16 -0.04 1.41 1.29 1k6mA1 GLY 331 H -0.01 0.03 -0.42 -0.55 8.43 7.50 1k6mA1 GLY 331 HA2 -0.03 0.19 0.13 -0.51 4.01 3.80 1k6mA1 GLY 331 HA3 -0.02 0.18 -0.16 -0.51 4.01 3.50 1k6mA1 VAL 332 H -0.11 0.64 0.22 -0.55 8.24 8.43 1k6mA1 VAL 332 HA -0.08 0.06 0.36 -0.75 4.13 3.72 1k6mA1 VAL 332 HB -0.12 -0.01 0.10 -0.04 2.12 2.05 1k6mA1 VAL 332 HG13 -0.06 0.04 0.00 -0.04 0.97 0.91 1k6mA1 VAL 332 HG23 -0.68 0.03 0.00 -0.04 0.95 0.25 1k6mA1 CYS 333 H -0.22 0.54 -0.36 -0.55 8.50 7.91 1k6mA1 CYS 333 HA -0.16 0.19 0.71 -0.75 4.58 4.56 1k6mA1 CYS 333 HB2 -0.46 0.04 -0.02 -0.04 2.97 2.48 1k6mA1 CYS 333 HB3 -0.36 -0.07 0.07 -0.04 2.97 2.57 1k6mA1 GLU 334 H -0.08 0.45 -0.59 -0.55 8.60 7.83 1k6mA1 GLU 334 HA -0.05 -0.10 0.35 -0.75 4.29 3.74 1k6mA1 GLU 334 HB2 -0.04 0.27 0.08 -0.04 2.09 2.35 1k6mA1 GLU 334 HB3 -0.04 -0.05 -0.04 -0.04 1.99 1.82 1k6mA1 GLU 334 HG2 -0.03 -0.11 -0.07 -0.04 2.34 2.09 1k6mA1 GLU 334 HG3 -0.03 0.04 0.05 -0.04 2.34 2.36 1k6mA1 GLU 335 H -0.05 0.44 0.29 -0.55 8.60 8.73 1k6mA1 GLU 335 HA -0.05 0.14 0.23 -0.75 4.29 3.86 1k6mA1 GLU 335 HB2 -0.03 0.20 -0.39 -0.04 2.09 1.82 1k6mA1 GLU 335 HB3 -0.03 -0.02 0.09 -0.04 1.99 1.99 1k6mA1 GLU 335 HG2 -0.02 -0.02 -0.05 -0.04 2.34 2.20 1k6mA1 GLU 335 HG3 -0.03 -0.08 -0.16 -0.04 2.34 2.03 1k6mA1 MET 336 H -0.09 0.45 -0.43 -0.55 8.47 7.86 1k6mA1 MET 336 HA -0.06 0.10 0.54 -0.75 4.52 4.35 1k6mA1 MET 336 HB2 -0.13 0.04 -0.02 -0.04 2.15 1.99 1k6mA1 MET 336 HB3 -0.07 -0.12 0.09 -0.04 2.03 1.89 1k6mA1 MET 336 HG2 0.00 -0.02 -0.09 -0.04 2.63 2.49 1k6mA1 MET 336 HG3 -0.05 0.09 -0.21 -0.04 2.56 2.35 1k6mA1 MET 336 HE3 0.15 0.05 -0.00 -0.04 2.10 2.25 1k6mA1 THR 337 H -0.10 0.04 0.24 -0.55 8.28 7.92 1k6mA1 THR 337 HA -0.25 0.53 1.01 -0.75 4.39 4.92 1k6mA1 THR 337 HB -0.21 0.11 0.23 -0.04 4.32 4.41 1k6mA1 THR 337 HG23 -0.10 0.05 -0.05 -0.04 1.22 1.08 1k6mA1 TYR 338 H -0.14 0.36 0.21 -0.55 8.29 8.16 1k6mA1 TYR 338 HA -0.17 0.08 0.34 -0.75 4.56 4.06 1k6mA1 TYR 338 HB2 0.01 0.02 0.14 -0.04 3.06 3.20 1k6mA1 TYR 338 HB3 0.09 0.07 0.05 -0.04 2.98 3.15 1k6mA1 TYR 338 HD2 0.15 -0.00 0.05 -0.04 7.15 7.31 1k6mA1 TYR 338 HE2 0.14 0.04 -0.02 -0.04 6.85 6.96 1k6mA1 GLU 339 H -0.00 0.11 -0.26 -0.55 8.60 7.89 1k6mA1 GLU 339 HA -0.03 0.13 0.43 -0.75 4.29 4.06 1k6mA1 GLU 339 HB2 0.03 0.04 0.11 -0.04 2.09 2.23 1k6mA1 GLU 339 HB3 -0.02 0.01 0.01 -0.04 1.99 1.95 1k6mA1 GLU 339 HG2 -0.02 -0.02 -0.00 -0.04 2.34 2.26 1k6mA1 GLU 339 HG3 0.03 0.04 0.02 -0.04 2.34 2.38 1k6mA1 GLU 340 H -0.09 0.09 -0.13 -0.55 8.60 7.92 1k6mA1 GLU 340 HA -0.21 0.07 0.39 -0.75 4.29 3.78 1k6mA1 GLU 340 HB2 -0.06 -0.12 0.22 -0.04 2.09 2.09 1k6mA1 GLU 340 HB3 0.05 0.07 0.06 -0.04 1.99 2.12 1k6mA1 GLU 340 HG2 0.01 0.05 0.06 -0.04 2.34 2.42 1k6mA1 GLU 340 HG3 -0.05 -0.04 0.05 -0.04 2.34 2.27 1k6mA1 ILE 341 H -0.19 0.32 -0.49 -0.55 8.25 7.34 1k6mA1 ILE 341 HA -0.02 0.05 0.44 -0.75 4.18 3.90 1k6mA1 ILE 341 HB -0.45 0.11 0.12 -0.04 1.89 1.62 1k6mA1 ILE 341 HG12 -0.28 -0.03 -0.03 -0.04 1.49 1.11 1k6mA1 ILE 341 HG13 -0.17 -0.03 -0.10 -0.04 1.21 0.87 1k6mA1 ILE 341 HG23 -0.37 0.00 -0.20 -0.04 0.93 0.33 1k6mA1 ILE 341 HD13 -0.17 -0.00 -0.18 -0.04 0.88 0.49 1k6mA1 GLN 342 H -0.42 0.60 -0.02 -0.55 8.47 8.08 1k6mA1 GLN 342 HA -0.14 0.01 0.28 -0.75 4.36 3.75 1k6mA1 GLN 342 HB2 -0.10 0.04 0.07 -0.04 2.15 2.12 1k6mA1 GLN 342 HB3 -0.12 0.09 0.21 -0.04 2.02 2.16 1k6mA1 GLN 342 HG2 0.06 -0.08 -0.02 -0.04 2.40 2.32 1k6mA1 GLN 342 HG3 -0.01 0.01 -0.31 -0.04 2.39 2.04 1k6mA1 GLN 342 HE21 0.09 0.09 -0.05 -0.04 6.97 7.07 1k6mA1 GLN 342 HE22 0.04 -0.03 -0.07 -0.04 7.69 7.59 1k6mA1 GLU 343 H -0.19 0.52 -0.25 -0.55 8.60 8.14 1k6mA1 GLU 343 HA -0.13 0.01 0.39 -0.75 4.29 3.81 1k6mA1 GLU 343 HB2 -0.19 -0.06 0.06 -0.04 2.09 1.86 1k6mA1 GLU 343 HB3 -0.37 0.01 0.14 -0.04 1.99 1.73 1k6mA1 GLU 343 HG2 -0.68 0.07 -0.39 -0.04 2.34 1.30 1k6mA1 GLU 343 HG3 -0.23 -0.05 -0.02 -0.04 2.34 2.00 1k6mA1 HIS 344 H -0.22 0.49 -0.13 -0.55 8.41 8.00 1k6mA1 HIS 344 HA -0.23 0.15 0.84 -0.75 4.63 4.63 1k6mA1 HIS 344 HB2 -0.18 0.07 0.13 -0.04 3.26 3.24 1k6mA1 HIS 344 HB3 -0.67 -0.07 0.09 -0.04 3.20 2.51 1k6mA1 HIS 344 HD2 -0.14 0.02 -0.04 -0.04 6.97 6.77 1k6mA1 HIS 344 HE1 -0.05 -0.06 0.02 -0.04 7.75 7.62 1k6mA1 TYR 345 H 0.05 0.76 -0.13 -0.55 8.29 8.42 1k6mA1 TYR 345 HA 0.06 0.12 0.85 -0.75 4.56 4.83 1k6mA1 TYR 345 HB2 -0.03 0.04 0.17 -0.04 3.06 3.20 1k6mA1 TYR 345 HB3 0.08 -0.17 0.20 -0.04 2.98 3.04 1k6mA1 TYR 345 HD2 -0.01 -0.03 -0.00 -0.04 7.15 7.08 1k6mA1 TYR 345 HE2 -0.03 0.02 -0.03 -0.04 6.85 6.76 1k6mA1 PRO 346 HA 0.20 0.04 0.50 -0.51 4.44 4.68 1k6mA1 PRO 346 HB2 0.08 0.04 0.00 -0.04 2.28 2.36 1k6mA1 PRO 346 HB3 0.07 0.14 0.16 -0.04 2.02 2.35 1k6mA1 PRO 346 HG2 0.05 -0.09 0.07 -0.04 2.03 2.02 1k6mA1 PRO 346 HG3 0.02 0.09 0.06 -0.04 2.03 2.16 1k6mA1 PRO 346 HD2 0.02 0.10 -0.14 -0.04 3.68 3.62 1k6mA1 PRO 346 HD3 -0.01 0.29 -0.37 -0.04 3.65 3.52 1k6mA1 GLU 347 H 0.13 0.13 -0.13 -0.55 8.60 8.18 1k6mA1 GLU 347 HA 0.08 0.15 0.51 -0.75 4.29 4.28 1k6mA1 GLU 347 HB2 0.13 -0.03 0.07 -0.04 2.09 2.21 1k6mA1 GLU 347 HB3 0.09 0.01 0.02 -0.04 1.99 2.06 1k6mA1 GLU 347 HG2 0.06 0.08 0.01 -0.04 2.34 2.45 1k6mA1 GLU 347 HG3 0.07 0.02 0.05 -0.04 2.34 2.45 1k6mA1 GLU 348 H 0.23 0.09 -0.18 -0.55 8.60 8.19 1k6mA1 GLU 348 HA 0.24 0.05 0.38 -0.75 4.29 4.21 1k6mA1 GLU 348 HB2 0.33 0.16 0.18 -0.04 2.09 2.71 1k6mA1 GLU 348 HB3 0.49 0.01 -0.00 -0.04 1.99 2.45 1k6mA1 GLU 348 HG2 0.18 0.01 0.10 -0.04 2.34 2.59 1k6mA1 GLU 348 HG3 0.32 0.03 0.07 -0.04 2.34 2.73 1k6mA1 PHE 349 H 0.38 0.64 -0.08 -0.55 8.34 8.74 1k6mA1 PHE 349 HA 0.23 -0.03 0.27 -0.75 4.62 4.33 1k6mA1 PHE 349 HB2 0.15 0.16 -0.02 -0.04 3.15 3.39 1k6mA1 PHE 349 HB3 0.08 0.14 0.05 -0.04 3.06 3.28 1k6mA1 PHE 349 HD2 0.19 -0.02 -0.04 -0.04 7.28 7.36 1k6mA1 PHE 349 HE2 0.19 0.00 -0.08 -0.04 7.38 7.45 1k6mA1 PHE 349 HZ 0.01 -0.02 0.00 -0.04 7.32 7.26 1k6mA1 ALA 350 H 0.09 0.45 -0.29 -0.55 8.40 8.10 1k6mA1 ALA 350 HA -0.18 0.05 0.45 -0.75 4.34 3.90 1k6mA1 ALA 350 HB3 -0.03 0.07 -0.12 -0.04 1.41 1.29 1k6mA1 LEU 351 H -0.16 0.59 -0.04 -0.55 8.37 8.22 1k6mA1 LEU 351 HA -0.21 0.01 0.45 -0.75 4.35 3.85 1k6mA1 LEU 351 HB2 -0.78 0.10 0.17 -0.04 1.64 1.10 1k6mA1 LEU 351 HB3 -0.57 -0.08 0.01 -0.04 1.64 0.96 1k6mA1 LEU 351 HG -0.05 0.20 0.12 -0.04 1.64 1.86 1k6mA1 LEU 351 HD13 0.17 -0.04 -0.07 -0.04 0.93 0.95 1k6mA1 LEU 351 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 1k6mA1 ARG 352 H -0.48 0.74 -0.17 -0.55 8.46 8.00 1k6mA1 ARG 352 HA -0.35 0.01 0.27 -0.75 4.34 3.52 1k6mA1 ARG 352 HB2 -0.19 -0.04 -0.12 -0.04 1.90 1.51 1k6mA1 ARG 352 HB3 -0.12 0.15 -0.01 -0.04 1.80 1.78 1k6mA1 ARG 352 HG2 -0.14 0.01 -0.21 -0.04 1.67 1.30 1k6mA1 ARG 352 HG3 -0.10 0.02 -0.06 -0.04 1.67 1.49 1k6mA1 ARG 352 HD2 -0.58 -0.03 -0.21 -0.04 3.22 2.36 1k6mA1 ARG 352 HD3 -0.74 -0.03 -0.13 -0.04 3.22 2.27 1k6mA1 ASP 353 H -0.23 0.41 -0.32 -0.55 8.40 7.72 1k6mA1 ASP 353 HA -0.09 -0.01 0.35 -0.75 4.63 4.13 1k6mA1 ASP 353 HB2 -0.21 0.16 0.20 -0.04 2.71 2.82 1k6mA1 ASP 353 HB3 -0.14 -0.05 0.05 -0.04 2.70 2.52 1k6mA1 GLN 354 H -0.16 0.25 -0.57 -0.55 8.47 7.45 1k6mA1 GLN 354 HA -0.05 0.04 0.56 -0.75 4.36 4.15 1k6mA1 GLN 354 HB2 -0.10 0.15 0.17 -0.04 2.15 2.34 1k6mA1 GLN 354 HB3 -0.04 -0.12 0.06 -0.04 2.02 1.88 1k6mA1 GLN 354 HG2 -0.06 -0.13 -0.02 -0.04 2.40 2.15 1k6mA1 GLN 354 HG3 -0.09 0.35 0.06 -0.04 2.39 2.67 1k6mA1 GLN 354 HE21 -0.02 -0.10 -0.01 -0.04 6.97 6.80 1k6mA1 GLN 354 HE22 -0.03 0.01 0.01 -0.04 7.69 7.63 1k6mA1 ASP 355 H -0.07 0.42 -0.33 -0.55 8.40 7.86 1k6mA1 ASP 355 HA 0.04 0.08 0.55 -0.75 4.63 4.55 1k6mA1 ASP 355 HB2 0.04 0.13 -0.09 -0.04 2.71 2.75 1k6mA1 ASP 355 HB3 0.08 -0.03 0.18 -0.04 2.70 2.90 1k6mA1 LYS 356 H 0.01 0.23 0.03 -0.55 8.42 8.14 1k6mA1 LYS 356 HA -0.08 0.12 0.44 -0.75 4.32 4.04 1k6mA1 LYS 356 HB2 -0.15 0.12 0.10 -0.04 1.87 1.89 1k6mA1 LYS 356 HB3 -0.30 -0.02 0.05 -0.04 1.79 1.49 1k6mA1 LYS 356 HG2 -0.75 -0.07 -0.03 -0.04 1.46 0.56 1k6mA1 LYS 356 HG3 -0.27 -0.04 0.08 -0.04 1.46 1.18 1k6mA1 LYS 356 HD2 -0.36 0.02 -0.03 -0.04 1.69 1.28 1k6mA1 LYS 356 HD3 -1.35 0.04 -0.07 -0.04 1.68 0.25 1k6mA1 LYS 356 HE2 -0.47 -0.10 0.04 -0.04 2.99 2.43 1k6mA1 LYS 356 HE3 -0.17 -0.08 -0.00 -0.04 2.99 2.70 1k6mA1 TYR 357 H 0.10 0.05 -0.28 -0.55 8.29 7.60 1k6mA1 TYR 357 HA -0.06 0.08 0.58 -0.75 4.56 4.41 1k6mA1 TYR 357 HB2 -0.06 0.19 0.06 -0.04 3.06 3.21 1k6mA1 TYR 357 HB3 -0.02 -0.06 0.05 -0.04 2.98 2.91 1k6mA1 TYR 357 HD2 -0.01 0.03 -0.06 -0.04 7.15 7.06 1k6mA1 TYR 357 HE2 -0.02 0.05 -0.09 -0.04 6.85 6.75 1k6mA1 ARG 358 H 0.08 0.09 -0.06 -0.55 8.46 8.02 1k6mA1 ARG 358 HA -0.20 0.03 0.82 -0.75 4.34 4.24 1k6mA1 ARG 358 HB2 0.06 0.03 0.10 -0.04 1.90 2.05 1k6mA1 ARG 358 HB3 -0.01 0.01 -0.01 -0.04 1.80 1.75 1k6mA1 ARG 358 HG2 0.02 0.03 0.00 -0.04 1.67 1.69 1k6mA1 ARG 358 HG3 0.15 -0.06 -0.12 -0.04 1.67 1.59 1k6mA1 ARG 358 HD2 0.14 -0.03 0.01 -0.04 3.22 3.29 1k6mA1 ARG 358 HD3 0.06 0.03 0.01 -0.04 3.22 3.27 1k6mA1 TYR 359 H 0.12 0.56 0.10 -0.55 8.29 8.52 1k6mA1 TYR 359 HA -0.05 -0.02 0.40 -0.75 4.56 4.13 1k6mA1 TYR 359 HB2 -0.04 0.08 0.11 -0.04 3.06 3.16 1k6mA1 TYR 359 HB3 -0.09 0.00 -0.01 -0.04 2.98 2.84 1k6mA1 TYR 359 HD2 -0.07 -0.03 -0.29 -0.04 7.15 6.71 1k6mA1 TYR 359 HE2 0.05 -0.07 -0.07 -0.04 6.85 6.72 1k6mA1 ARG 360 H -0.69 0.12 0.13 -0.55 8.46 7.47 1k6mA1 ARG 360 HA -0.12 0.24 0.66 -0.75 4.34 4.36 1k6mA1 ARG 360 HB2 -0.25 -0.10 0.01 -0.04 1.90 1.53 1k6mA1 ARG 360 HB3 -0.12 0.24 -0.12 -0.04 1.80 1.76 1k6mA1 ARG 360 HG2 -0.12 -0.12 -0.29 -0.04 1.67 1.10 1k6mA1 ARG 360 HG3 -0.16 0.07 -0.09 -0.04 1.67 1.44 1k6mA1 ARG 360 HD2 -0.12 -0.06 0.01 -0.04 3.22 3.00 1k6mA1 ARG 360 HD3 -0.10 0.25 0.09 -0.04 3.22 3.43 1k6mA1 TYR 361 H -0.01 0.18 -0.03 -0.55 8.29 7.88 1k6mA1 TYR 361 HA 0.07 0.11 0.53 -0.75 4.56 4.51 1k6mA1 TYR 361 HB2 -0.03 -0.06 -0.04 -0.04 3.06 2.89 1k6mA1 TYR 361 HB3 -0.10 0.02 -0.01 -0.04 2.98 2.84 1k6mA1 TYR 361 HD2 0.07 -0.03 -0.02 -0.04 7.15 7.12 1k6mA1 TYR 361 HE2 0.18 -0.02 -0.14 -0.04 6.85 6.83 1k6mA1 PRO 362 HA -0.03 0.04 0.41 -0.51 4.44 4.34 1k6mA1 PRO 362 HB2 -0.11 -0.03 0.12 -0.04 2.28 2.23 1k6mA1 PRO 362 HB3 -0.02 0.06 0.11 -0.04 2.02 2.13 1k6mA1 PRO 362 HG2 -0.15 0.05 0.11 -0.04 2.03 2.01 1k6mA1 PRO 362 HG3 0.03 0.07 0.12 -0.04 2.03 2.21 1k6mA1 PRO 362 HD2 -0.14 0.06 0.20 -0.04 3.68 3.77 1k6mA1 PRO 362 HD3 0.14 0.19 0.23 -0.04 3.65 4.17 1k6mA1 LYS 363 H -0.04 0.16 0.21 -0.55 8.42 8.19 1k6mA1 LYS 363 HA -0.03 0.04 0.34 -0.75 4.32 3.91 1k6mA1 LYS 363 HB2 -0.04 0.12 0.03 -0.04 1.87 1.94 1k6mA1 LYS 363 HB3 -0.03 -0.02 0.19 -0.04 1.79 1.90 1k6mA1 LYS 363 HG2 -0.02 0.03 0.02 -0.04 1.46 1.44 1k6mA1 LYS 363 HG3 -0.02 -0.08 -0.16 -0.04 1.46 1.15 1k6mA1 LYS 363 HD2 -0.03 0.02 -0.12 -0.04 1.69 1.52 1k6mA1 LYS 363 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.59 1k6mA1 LYS 363 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1k6mA1 LYS 363 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1k6mA1 GLY 364 H -0.02 0.68 -0.19 -0.55 8.43 8.36 1k6mA1 GLY 364 HA2 -0.02 0.04 0.82 -0.51 4.01 4.34 1k6mA1 GLY 364 HA3 0.03 -0.02 0.04 -0.51 4.01 3.55 1k6mA1 GLU 365 H -0.04 0.48 0.33 -0.55 8.60 8.82 1k6mA1 GLU 365 HA -0.08 0.15 0.74 -0.75 4.29 4.35 1k6mA1 GLU 365 HB2 -0.11 -0.08 0.05 -0.04 2.09 1.91 1k6mA1 GLU 365 HB3 -0.11 -0.00 0.15 -0.04 1.99 1.99 1k6mA1 GLU 365 HG2 -0.07 0.07 0.00 -0.04 2.34 2.30 1k6mA1 GLU 365 HG3 -0.06 -0.05 0.14 -0.04 2.34 2.32 1k6mA1 SER 366 H -0.12 0.02 0.20 -0.55 8.46 8.01 1k6mA1 SER 366 HA -0.07 0.41 0.74 -0.75 4.49 4.81 1k6mA1 SER 366 HB2 -0.13 0.13 -0.17 -0.04 3.95 3.73 1k6mA1 SER 366 HB3 -0.13 0.07 -0.21 -0.04 3.93 3.63 1k6mA1 TYR 367 H 0.06 0.52 0.22 -0.55 8.29 8.53 1k6mA1 TYR 367 HA -0.12 -0.03 0.50 -0.75 4.56 4.16 1k6mA1 TYR 367 HB2 -0.21 0.17 0.34 -0.04 3.06 3.32 1k6mA1 TYR 367 HB3 -0.02 -0.02 0.02 -0.04 2.98 2.92 1k6mA1 TYR 367 HD2 -0.02 0.07 0.01 -0.04 7.15 7.17 1k6mA1 TYR 367 HE2 -0.03 0.02 0.01 -0.04 6.85 6.81 1k6mA1 GLU 368 H -0.61 0.60 0.09 -0.55 8.60 8.14 1k6mA1 GLU 368 HA -0.46 0.09 0.37 -0.75 4.29 3.54 1k6mA1 GLU 368 HB2 -0.77 0.05 0.05 -0.04 2.09 1.38 1k6mA1 GLU 368 HB3 -0.31 -0.08 0.12 -0.04 1.99 1.68 1k6mA1 GLU 368 HG2 -0.14 -0.01 -0.14 -0.04 2.34 2.01 1k6mA1 GLU 368 HG3 -0.09 0.04 0.01 -0.04 2.34 2.27 1k6mA1 ASP 369 H -0.21 0.03 -0.29 -0.55 8.40 7.38 1k6mA1 ASP 369 HA -0.12 0.06 0.33 -0.75 4.63 4.15 1k6mA1 ASP 369 HB2 -0.14 0.09 0.26 -0.04 2.71 2.88 1k6mA1 ASP 369 HB3 -0.11 0.02 0.01 -0.04 2.70 2.59 1k6mA1 LEU 370 H -0.17 0.47 -0.14 -0.55 8.37 7.99 1k6mA1 LEU 370 HA -0.09 -0.02 0.36 -0.75 4.35 3.84 1k6mA1 LEU 370 HB2 -0.22 -0.06 0.10 -0.04 1.64 1.41 1k6mA1 LEU 370 HB3 -0.18 0.18 0.15 -0.04 1.64 1.75 1k6mA1 LEU 370 HG -0.04 0.06 -0.23 -0.04 1.64 1.39 1k6mA1 LEU 370 HD13 -0.06 -0.01 -0.04 -0.04 0.93 0.78 1k6mA1 LEU 370 HD23 -0.21 -0.04 -0.19 -0.04 0.89 0.41 1k6mA1 VAL 371 H -0.10 0.65 -0.13 -0.55 8.24 8.11 1k6mA1 VAL 371 HA 0.01 -0.05 0.32 -0.75 4.13 3.66 1k6mA1 VAL 371 HB -0.15 0.17 0.22 -0.04 2.12 2.31 1k6mA1 VAL 371 HG13 -0.80 0.00 -0.12 -0.04 0.97 0.01 1k6mA1 VAL 371 HG23 0.02 -0.01 0.02 -0.04 0.95 0.94 1k6mA1 GLN 372 H -0.12 0.48 -0.12 -0.55 8.47 8.16 1k6mA1 GLN 372 HA -0.09 0.04 0.38 -0.75 4.36 3.93 1k6mA1 GLN 372 HB2 -0.10 0.03 0.12 -0.04 2.15 2.16 1k6mA1 GLN 372 HB3 -0.08 0.05 0.16 -0.04 2.02 2.11 1k6mA1 GLN 372 HG2 -0.04 -0.03 -0.01 -0.04 2.40 2.27 1k6mA1 GLN 372 HG3 -0.06 0.03 0.02 -0.04 2.39 2.34 1k6mA1 GLN 372 HE21 -0.05 -0.05 -0.02 -0.04 6.97 6.81 1k6mA1 GLN 372 HE22 -0.05 0.04 -0.01 -0.04 7.69 7.63 1k6mA1 ARG 373 H -0.06 0.58 -0.02 -0.55 8.46 8.40 1k6mA1 ARG 373 HA -0.03 -0.03 0.44 -0.75 4.34 3.97 1k6mA1 ARG 373 HB2 -0.04 -0.10 0.10 -0.04 1.90 1.81 1k6mA1 ARG 373 HB3 -0.05 0.10 0.16 -0.04 1.80 1.96 1k6mA1 ARG 373 HG2 -0.03 0.12 -0.10 -0.04 1.67 1.63 1k6mA1 ARG 373 HG3 -0.03 -0.09 0.04 -0.04 1.67 1.55 1k6mA1 ARG 373 HD2 -0.02 -0.07 -0.02 -0.04 3.22 3.07 1k6mA1 ARG 373 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.09 1k6mA1 LEU 374 H -0.00 0.51 -0.46 -0.55 8.37 7.87 1k6mA1 LEU 374 HA -0.00 0.02 0.60 -0.75 4.35 4.22 1k6mA1 LEU 374 HB2 0.10 0.20 0.09 -0.04 1.64 1.99 1k6mA1 LEU 374 HB3 0.07 -0.14 0.03 -0.04 1.64 1.56 1k6mA1 LEU 374 HG 0.02 0.10 -0.07 -0.04 1.64 1.65 1k6mA1 LEU 374 HD13 0.10 -0.05 -0.09 -0.04 0.93 0.85 1k6mA1 LEU 374 HD23 0.05 -0.03 -0.03 -0.04 0.89 0.85 1k6mA1 GLU 375 H 0.02 0.56 -0.18 -0.55 8.60 8.46 1k6mA1 GLU 375 HA 0.07 0.00 0.33 -0.75 4.29 3.94 1k6mA1 GLU 375 HB2 0.02 0.23 0.19 -0.04 2.09 2.49 1k6mA1 GLU 375 HB3 0.08 -0.08 -0.06 -0.04 1.99 1.89 1k6mA1 GLU 375 HG2 0.05 -0.06 -0.01 -0.04 2.34 2.28 1k6mA1 GLU 375 HG3 0.05 0.06 0.03 -0.04 2.34 2.44 1k6mA1 PRO 376 HA 0.01 0.05 0.34 -0.51 4.44 4.33 1k6mA1 PRO 376 HB2 -0.15 -0.01 -0.03 -0.04 2.28 2.04 1k6mA1 PRO 376 HB3 -0.08 0.00 0.05 -0.04 2.02 1.95 1k6mA1 PRO 376 HG2 -0.05 0.04 0.04 -0.04 2.03 2.02 1k6mA1 PRO 376 HG3 -0.02 0.02 0.04 -0.04 2.03 2.02 1k6mA1 PRO 376 HD2 -0.03 0.30 -0.25 -0.04 3.68 3.66 1k6mA1 PRO 376 HD3 0.00 0.15 0.07 -0.04 3.65 3.83 1k6mA1 VAL 377 H -0.09 0.28 -0.44 -0.55 8.24 7.43 1k6mA1 VAL 377 HA -0.25 0.00 0.35 -0.75 4.13 3.47 1k6mA1 VAL 377 HB -0.04 0.17 0.07 -0.04 2.12 2.29 1k6mA1 VAL 377 HG13 0.00 -0.02 -0.17 -0.04 0.97 0.75 1k6mA1 VAL 377 HG23 -0.15 -0.01 -0.09 -0.04 0.95 0.65 1k6mA1 ILE 378 H -0.09 0.62 0.01 -0.55 8.25 8.24 1k6mA1 ILE 378 HA -0.18 -0.01 0.33 -0.75 4.18 3.57 1k6mA1 ILE 378 HB -0.19 0.12 0.12 -0.04 1.89 1.90 1k6mA1 ILE 378 HG12 -0.19 0.03 -0.00 -0.04 1.49 1.29 1k6mA1 ILE 378 HG13 -0.29 0.01 -0.12 -0.04 1.21 0.76 1k6mA1 ILE 378 HG23 -1.09 -0.01 -0.14 -0.04 0.93 -0.35 1k6mA1 ILE 378 HD13 -1.04 -0.02 -0.07 -0.04 0.88 -0.29 1k6mA1 MET 379 H -0.02 0.53 -0.28 -0.55 8.47 8.15 1k6mA1 MET 379 HA -0.03 0.04 0.32 -0.75 4.52 4.10 1k6mA1 MET 379 HB2 0.06 -0.01 0.00 -0.04 2.15 2.17 1k6mA1 MET 379 HB3 0.01 0.10 0.04 -0.04 2.03 2.14 1k6mA1 MET 379 HG2 -0.11 -0.05 -0.11 -0.04 2.63 2.32 1k6mA1 MET 379 HG3 -0.17 0.03 -0.10 -0.04 2.56 2.28 1k6mA1 MET 379 HE3 -0.04 -0.00 -0.09 -0.04 2.10 1.92 1k6mA1 GLU 380 H -0.04 0.42 -0.17 -0.55 8.60 8.26 1k6mA1 GLU 380 HA 0.05 0.02 0.44 -0.75 4.29 4.05 1k6mA1 GLU 380 HB2 -0.13 0.01 0.10 -0.04 2.09 2.04 1k6mA1 GLU 380 HB3 -0.12 0.07 0.10 -0.04 1.99 1.99 1k6mA1 GLU 380 HG2 -0.01 -0.09 -0.05 -0.04 2.34 2.15 1k6mA1 GLU 380 HG3 0.26 -0.00 -0.15 -0.04 2.34 2.40 1k6mA1 LEU 381 H 0.08 0.55 -0.29 -0.55 8.37 8.17 1k6mA1 LEU 381 HA 0.30 -0.03 0.34 -0.75 4.35 4.20 1k6mA1 LEU 381 HB2 0.23 0.19 0.13 -0.04 1.64 2.15 1k6mA1 LEU 381 HB3 0.42 -0.02 -0.04 -0.04 1.64 1.95 1k6mA1 LEU 381 HG 0.18 0.11 -0.14 -0.04 1.64 1.75 1k6mA1 LEU 381 HD13 0.40 -0.03 -0.11 -0.04 0.93 1.14 1k6mA1 LEU 381 HD23 0.44 -0.03 -0.15 -0.04 0.89 1.11 1k6mA1 GLU 382 H 0.08 0.33 -0.26 -0.55 8.60 8.21 1k6mA1 GLU 382 HA 0.08 -0.00 0.44 -0.75 4.29 4.05 1k6mA1 GLU 382 HB2 -0.05 0.19 0.14 -0.04 2.09 2.33 1k6mA1 GLU 382 HB3 -0.13 -0.04 -0.01 -0.04 1.99 1.78 1k6mA1 GLU 382 HG2 0.09 0.13 0.00 -0.04 2.34 2.52 1k6mA1 GLU 382 HG3 0.03 -0.10 -0.08 -0.04 2.34 2.16 1k6mA1 ARG 383 H 0.08 0.25 -0.19 -0.55 8.46 8.04 1k6mA1 ARG 383 HA 0.19 0.12 0.50 -0.75 4.34 4.39 1k6mA1 ARG 383 HB2 0.09 0.03 0.11 -0.04 1.90 2.10 1k6mA1 ARG 383 HB3 0.08 -0.14 0.03 -0.04 1.80 1.72 1k6mA1 ARG 383 HG2 -0.00 0.32 0.11 -0.04 1.67 2.06 1k6mA1 ARG 383 HG3 -0.02 0.08 0.07 -0.04 1.67 1.76 1k6mA1 ARG 383 HD2 0.04 -0.04 0.03 -0.04 3.22 3.21 1k6mA1 ARG 383 HD3 -0.03 -0.02 0.03 -0.04 3.22 3.16 1k6mA1 GLN 384 H 0.19 0.23 -0.41 -0.55 8.47 7.93 1k6mA1 GLN 384 HA 0.11 -0.04 0.51 -0.75 4.36 4.19 1k6mA1 GLN 384 HB2 0.21 0.15 -0.03 -0.04 2.15 2.44 1k6mA1 GLN 384 HB3 0.12 -0.10 -0.15 -0.04 2.02 1.84 1k6mA1 GLN 384 HG2 0.26 0.20 -0.02 -0.04 2.40 2.81 1k6mA1 GLN 384 HG3 0.43 -0.11 -0.13 -0.04 2.39 2.54 1k6mA1 GLN 384 HE21 0.18 -0.07 -0.07 -0.04 6.97 6.98 1k6mA1 GLN 384 HE22 0.37 0.00 -0.08 -0.04 7.69 7.94 1k6mA1 GLU 385 H 0.05 0.02 0.01 -0.55 8.60 8.13 1k6mA1 GLU 385 HA 0.12 0.23 0.68 -0.75 4.29 4.57 1k6mA1 GLU 385 HB2 -0.01 -0.02 0.20 -0.04 2.09 2.22 1k6mA1 GLU 385 HB3 0.01 -0.06 0.21 -0.04 1.99 2.11 1k6mA1 GLU 385 HG2 -0.04 0.06 -0.05 -0.04 2.34 2.27 1k6mA1 GLU 385 HG3 -0.18 0.09 -0.11 -0.04 2.34 2.10 1k6mA1 ASN 386 H 0.02 0.16 0.21 -0.55 8.53 8.37 1k6mA1 ASN 386 HA 0.04 0.27 0.78 -0.75 4.76 5.09 1k6mA1 ASN 386 HB2 0.03 0.27 0.23 -0.04 2.88 3.36 1k6mA1 ASN 386 HB3 0.09 -0.07 0.03 -0.04 2.79 2.80 1k6mA1 ASN 386 HD21 0.02 -0.07 0.10 -0.04 7.03 7.03 1k6mA1 ASN 386 HD22 0.02 0.48 0.13 -0.04 7.74 8.33 1k6mA1 VAL 387 H 0.06 0.54 0.42 -0.55 8.24 8.71 1k6mA1 VAL 387 HA -0.03 0.14 1.01 -0.75 4.13 4.49 1k6mA1 VAL 387 HB 0.02 0.00 -0.28 -0.04 2.12 1.82 1k6mA1 VAL 387 HG13 0.11 0.03 -0.03 -0.04 0.97 1.05 1k6mA1 VAL 387 HG23 -0.07 -0.03 -0.23 -0.04 0.95 0.59 1k6mA1 LEU 388 H -0.04 0.84 0.45 -0.55 8.37 9.08 1k6mA1 LEU 388 HA 0.18 0.21 1.04 -0.75 4.35 5.03 1k6mA1 LEU 388 HB2 0.02 -0.01 -0.01 -0.04 1.64 1.60 1k6mA1 LEU 388 HB3 -0.02 0.03 0.12 -0.04 1.64 1.73 1k6mA1 LEU 388 HG 0.02 -0.07 -0.40 -0.04 1.64 1.15 1k6mA1 LEU 388 HD13 0.07 0.03 -0.17 -0.04 0.93 0.81 1k6mA1 LEU 388 HD23 -0.07 -0.01 -0.13 -0.04 0.89 0.64 1k6mA1 VAL 389 H 0.14 0.81 0.34 -0.55 8.24 8.97 1k6mA1 VAL 389 HA 0.18 0.20 1.09 -0.75 4.13 4.85 1k6mA1 VAL 389 HB 0.18 -0.04 0.16 -0.04 2.12 2.38 1k6mA1 VAL 389 HG13 0.23 -0.03 -0.23 -0.04 0.97 0.89 1k6mA1 VAL 389 HG23 0.32 0.02 -0.22 -0.04 0.95 1.03 1k6mA1 ILE 390 H 0.08 0.67 0.24 -0.55 8.25 8.69 1k6mA1 ILE 390 HA 0.05 0.23 0.67 -0.75 4.18 4.38 1k6mA1 ILE 390 HB -0.02 -0.02 0.18 -0.04 1.89 1.99 1k6mA1 ILE 390 HG12 0.00 0.03 -0.20 -0.04 1.49 1.28 1k6mA1 ILE 390 HG13 0.00 -0.01 -0.22 -0.04 1.21 0.94 1k6mA1 ILE 390 HG23 0.01 -0.01 -0.21 -0.04 0.93 0.68 1k6mA1 ILE 390 HD13 -0.11 -0.01 -0.18 -0.04 0.88 0.53 1k6mA1 CYS 391 H 0.02 0.77 0.27 -0.55 8.50 9.01 1k6mA1 CYS 391 HA -0.12 0.10 0.95 -0.75 4.58 4.76 1k6mA1 CYS 391 HB2 0.18 -0.09 0.17 -0.04 2.97 3.20 1k6mA1 CYS 391 HB3 0.14 0.10 -0.21 -0.04 2.97 2.96 1k6mA1 HIS 392 H 0.17 0.24 0.18 -0.55 8.41 8.45 1k6mA1 HIS 392 HA 0.23 0.17 0.90 -0.75 4.63 5.18 1k6mA1 HIS 392 HB2 0.08 -0.07 0.03 -0.04 3.26 3.27 1k6mA1 HIS 392 HB3 0.12 -0.05 0.18 -0.04 3.20 3.40 1k6mA1 HIS 392 HD2 0.08 0.43 -0.08 -0.04 6.97 7.36 1k6mA1 HIS 392 HE1 -0.09 -0.09 0.00 -0.04 7.75 7.52 1k6mA1 GLN 393 H 0.24 0.15 0.17 -0.55 8.47 8.48 1k6mA1 GLN 393 HA 0.12 0.18 0.30 -0.75 4.36 4.20 1k6mA1 GLN 393 HB2 0.13 0.01 0.14 -0.04 2.15 2.39 1k6mA1 GLN 393 HB3 0.15 -0.09 0.16 -0.04 2.02 2.19 1k6mA1 GLN 393 HG2 0.16 0.06 -0.26 -0.04 2.40 2.32 1k6mA1 GLN 393 HG3 0.14 0.06 0.01 -0.04 2.39 2.55 1k6mA1 GLN 393 HE21 0.14 0.15 -0.00 -0.04 6.97 7.22 1k6mA1 GLN 393 HE22 0.14 -0.10 -0.01 -0.04 7.69 7.68 1k6mA1 ALA 394 H 0.11 0.01 -0.00 -0.55 8.40 7.97 1k6mA1 ALA 394 HA 0.19 0.25 0.50 -0.75 4.34 4.53 1k6mA1 ALA 394 HB3 -0.19 -0.01 0.09 -0.04 1.41 1.25 1k6mA1 VAL 395 H 0.10 -0.06 -0.17 -0.55 8.24 7.56 1k6mA1 VAL 395 HA 0.06 0.12 0.35 -0.75 4.13 3.91 1k6mA1 VAL 395 HB 0.19 -0.23 0.12 -0.04 2.12 2.16 1k6mA1 VAL 395 HG13 0.14 0.04 -0.10 -0.04 0.97 1.01 1k6mA1 VAL 395 HG23 0.09 0.07 -0.06 -0.04 0.95 1.01 1k6mA1 MET 396 H 0.14 0.63 -0.14 -0.55 8.47 8.55 1k6mA1 MET 396 HA 0.15 0.01 0.26 -0.75 4.52 4.20 1k6mA1 MET 396 HB2 0.11 -0.07 -0.04 -0.04 2.15 2.11 1k6mA1 MET 396 HB3 0.12 0.12 -0.02 -0.04 2.03 2.20 1k6mA1 MET 396 HG2 0.11 0.04 -0.29 -0.04 2.63 2.45 1k6mA1 MET 396 HG3 0.12 -0.03 -0.08 -0.04 2.56 2.53 1k6mA1 MET 396 HE3 0.06 0.04 -0.15 -0.04 2.10 2.01 1k6mA1 ARG 397 H 0.16 0.33 -0.42 -0.55 8.46 7.97 1k6mA1 ARG 397 HA 0.16 0.01 0.37 -0.75 4.34 4.12 1k6mA1 ARG 397 HB2 0.28 0.06 0.11 -0.04 1.90 2.30 1k6mA1 ARG 397 HB3 0.20 0.21 0.03 -0.04 1.80 2.20 1k6mA1 ARG 397 HG2 0.16 -0.04 -0.07 -0.04 1.67 1.68 1k6mA1 ARG 397 HG3 0.18 0.34 0.12 -0.04 1.67 2.27 1k6mA1 ARG 397 HD2 0.29 -0.18 -0.04 -0.04 3.22 3.25 1k6mA1 ARG 397 HD3 0.15 0.09 -0.03 -0.04 3.22 3.39 1k6mA1 CYS 398 H 0.19 0.44 -0.15 -0.55 8.50 8.42 1k6mA1 CYS 398 HA 0.28 0.01 0.38 -0.75 4.58 4.50 1k6mA1 CYS 398 HB2 0.16 0.19 0.19 -0.04 2.97 3.48 1k6mA1 CYS 398 HB3 0.28 -0.00 -0.03 -0.04 2.97 3.17 1k6mA1 LEU 399 H 0.18 0.49 -0.10 -0.55 8.37 8.40 1k6mA1 LEU 399 HA 0.10 0.03 0.26 -0.75 4.35 3.98 1k6mA1 LEU 399 HB2 0.23 0.06 0.02 -0.04 1.64 1.91 1k6mA1 LEU 399 HB3 0.37 0.01 -0.05 -0.04 1.64 1.93 1k6mA1 LEU 399 HG 0.16 0.14 -0.07 -0.04 1.64 1.83 1k6mA1 LEU 399 HD13 0.21 -0.02 -0.13 -0.04 0.93 0.95 1k6mA1 LEU 399 HD23 0.10 -0.01 -0.10 -0.04 0.89 0.85 1k6mA1 LEU 400 H 0.20 0.51 -0.31 -0.55 8.37 8.22 1k6mA1 LEU 400 HA 0.25 0.04 0.36 -0.75 4.35 4.25 1k6mA1 LEU 400 HB2 0.15 0.13 0.11 -0.04 1.64 1.99 1k6mA1 LEU 400 HB3 0.12 -0.04 -0.14 -0.04 1.64 1.54 1k6mA1 LEU 400 HG 0.14 -0.00 -0.05 -0.04 1.64 1.68 1k6mA1 LEU 400 HD13 0.09 -0.01 -0.15 -0.04 0.93 0.81 1k6mA1 LEU 400 HD23 0.09 -0.01 -0.09 -0.04 0.89 0.85 1k6mA1 ALA 401 H 0.17 0.61 -0.17 -0.55 8.40 8.47 1k6mA1 ALA 401 HA 0.10 -0.12 0.28 -0.75 4.34 3.85 1k6mA1 ALA 401 HB3 0.19 0.06 0.05 -0.04 1.41 1.67 1k6mA1 TYR 402 H 0.14 0.47 -0.35 -0.55 8.29 8.00 1k6mA1 TYR 402 HA -0.29 0.03 0.36 -0.75 4.56 3.90 1k6mA1 TYR 402 HB2 -1.11 -0.02 0.01 -0.04 3.06 1.90 1k6mA1 TYR 402 HB3 -0.60 0.12 0.13 -0.04 2.98 2.59 1k6mA1 TYR 402 HD2 -1.76 0.01 -0.08 -0.04 7.15 5.28 1k6mA1 TYR 402 HE2 -0.38 0.00 -0.11 -0.04 6.85 6.33 1k6mA1 PHE 403 H 0.03 0.56 -0.01 -0.55 8.34 8.36 1k6mA1 PHE 403 HA -0.29 0.03 0.39 -0.75 4.62 4.00 1k6mA1 PHE 403 HB2 0.03 0.03 0.07 -0.04 3.15 3.24 1k6mA1 PHE 403 HB3 -0.02 -0.03 -0.01 -0.04 3.06 2.96 1k6mA1 PHE 403 HD2 0.07 0.07 -0.06 -0.04 7.28 7.32 1k6mA1 PHE 403 HE2 0.14 -0.02 -0.09 -0.04 7.38 7.37 1k6mA1 PHE 403 HZ 0.12 -0.00 -0.09 -0.04 7.32 7.32 1k6mA1 LEU 404 H 0.06 0.62 -0.31 -0.55 8.37 8.19 1k6mA1 LEU 404 HA 0.02 0.22 0.89 -0.75 4.35 4.73 1k6mA1 LEU 404 HB2 0.06 -0.02 -0.10 -0.04 1.64 1.53 1k6mA1 LEU 404 HB3 0.03 -0.08 0.07 -0.04 1.64 1.62 1k6mA1 LEU 404 HG 0.11 0.02 -0.16 -0.04 1.64 1.57 1k6mA1 LEU 404 HD13 0.05 -0.04 -0.11 -0.04 0.93 0.78 1k6mA1 LEU 404 HD23 0.04 0.04 -0.24 -0.04 0.89 0.70 1k6mA1 ASP 405 H -0.09 0.34 -0.40 -0.55 8.40 7.72 1k6mA1 ASP 405 HA -0.05 0.12 0.35 -0.75 4.63 4.29 1k6mA1 ASP 405 HB2 -0.07 0.01 -0.20 -0.04 2.71 2.40 1k6mA1 ASP 405 HB3 -0.03 0.07 -0.12 -0.04 2.70 2.57 1k6mA1 LYS 406 H 0.03 0.27 -0.01 -0.55 8.42 8.16 1k6mA1 LYS 406 HA 0.01 0.11 0.63 -0.75 4.32 4.31 1k6mA1 LYS 406 HB2 0.06 -0.05 -0.03 -0.04 1.87 1.81 1k6mA1 LYS 406 HB3 0.03 -0.10 0.00 -0.04 1.79 1.68 1k6mA1 LYS 406 HG2 0.05 0.05 -0.22 -0.04 1.46 1.29 1k6mA1 LYS 406 HG3 0.06 -0.04 -0.14 -0.04 1.46 1.29 1k6mA1 LYS 406 HD2 0.02 -0.10 -0.03 -0.04 1.69 1.54 1k6mA1 LYS 406 HD3 0.01 0.20 -0.23 -0.04 1.68 1.63 1k6mA1 LYS 406 HE2 0.03 0.11 -0.09 -0.04 2.99 3.00 1k6mA1 LYS 406 HE3 0.04 -0.06 -0.11 -0.04 2.99 2.82 1k6mA1 SER 407 H -0.01 0.07 0.16 -0.55 8.46 8.13 1k6mA1 SER 407 HA -0.05 0.25 0.59 -0.75 4.49 4.53 1k6mA1 SER 407 HB2 -0.07 0.02 0.14 -0.04 3.95 4.00 1k6mA1 SER 407 HB3 -0.04 0.15 0.13 -0.04 3.93 4.13 1k6mA1 SER 408 H -0.18 0.25 0.15 -0.55 8.46 8.13 1k6mA1 SER 408 HA -0.34 0.11 0.31 -0.75 4.49 3.81 1k6mA1 SER 408 HB2 -2.01 -0.00 0.04 -0.04 3.95 1.94 1k6mA1 SER 408 HB3 -0.54 0.11 0.11 -0.04 3.93 3.57 1k6mA1 GLU 409 H -0.14 0.01 -0.40 -0.55 8.60 7.52 1k6mA1 GLU 409 HA -0.04 0.06 0.41 -0.75 4.29 3.97 1k6mA1 GLU 409 HB2 -0.06 -0.09 0.06 -0.04 2.09 1.97 1k6mA1 GLU 409 HB3 -0.02 0.07 -0.12 -0.04 1.99 1.89 1k6mA1 GLU 409 HG2 -0.01 0.05 0.03 -0.04 2.34 2.37 1k6mA1 GLU 409 HG3 -0.05 -0.03 0.01 -0.04 2.34 2.23 1k6mA1 GLU 410 H -0.03 0.01 -0.23 -0.55 8.60 7.80 1k6mA1 GLU 410 HA 0.08 0.08 0.41 -0.75 4.29 4.10 1k6mA1 GLU 410 HB2 0.01 0.03 0.18 -0.04 2.09 2.26 1k6mA1 GLU 410 HB3 0.04 0.02 -0.09 -0.04 1.99 1.92 1k6mA1 GLU 410 HG2 0.01 0.04 0.00 -0.04 2.34 2.36 1k6mA1 GLU 410 HG3 -0.01 -0.07 0.05 -0.04 2.34 2.27 1k6mA1 LEU 411 H -0.00 0.53 -0.16 -0.55 8.37 8.19 1k6mA1 LEU 411 HA 0.09 -0.01 0.25 -0.75 4.35 3.92 1k6mA1 LEU 411 HB2 0.11 0.01 -0.07 -0.04 1.64 1.64 1k6mA1 LEU 411 HB3 0.00 0.05 0.03 -0.04 1.64 1.68 1k6mA1 LEU 411 HG 0.34 0.00 -0.10 -0.04 1.64 1.83 1k6mA1 LEU 411 HD13 0.34 -0.02 -0.55 -0.04 0.93 0.66 1k6mA1 LEU 411 HD23 0.24 0.01 -0.07 -0.04 0.89 1.02 1k6mA1 PRO 412 HA -0.50 0.02 0.39 -0.51 4.44 3.83 1k6mA1 PRO 412 HB2 -0.95 0.04 -0.07 -0.04 2.28 1.26 1k6mA1 PRO 412 HB3 -1.66 -0.00 0.02 -0.04 2.02 0.34 1k6mA1 PRO 412 HG2 -0.18 -0.07 -0.10 -0.04 2.03 1.64 1k6mA1 PRO 412 HG3 -0.11 -0.06 -0.05 -0.04 2.03 1.77 1k6mA1 PRO 412 HD2 -0.03 0.34 -0.38 -0.04 3.68 3.57 1k6mA1 PRO 412 HD3 -0.01 0.25 -0.03 -0.04 3.65 3.82 1k6mA1 TYR 413 H 0.05 0.50 -0.66 -0.55 8.29 7.62 1k6mA1 TYR 413 HA -0.02 0.23 1.03 -0.75 4.56 5.04 1k6mA1 TYR 413 HB2 -0.01 0.12 0.04 -0.04 3.06 3.17 1k6mA1 TYR 413 HB3 0.03 -0.10 0.13 -0.04 2.98 3.00 1k6mA1 TYR 413 HD2 -0.10 0.10 -0.01 -0.04 7.15 7.11 1k6mA1 TYR 413 HE2 -0.12 0.01 -0.02 -0.04 6.85 6.68 1k6mA1 LEU 414 H 0.12 0.37 -0.07 -0.55 8.37 8.24 1k6mA1 LEU 414 HA 0.12 0.02 0.39 -0.75 4.35 4.13 1k6mA1 LEU 414 HB2 0.13 -0.02 0.00 -0.04 1.64 1.71 1k6mA1 LEU 414 HB3 0.09 -0.02 -0.05 -0.04 1.64 1.62 1k6mA1 LEU 414 HG 0.11 0.11 -0.01 -0.04 1.64 1.80 1k6mA1 LEU 414 HD13 0.12 -0.00 -0.02 -0.04 0.93 0.99 1k6mA1 LEU 414 HD23 0.07 -0.02 -0.13 -0.04 0.89 0.77 1k6mA1 LYS 415 H 0.02 0.13 0.10 -0.55 8.42 8.12 1k6mA1 LYS 415 HA -0.08 0.07 0.58 -0.75 4.32 4.13 1k6mA1 LYS 415 HB2 -0.10 0.00 0.17 -0.04 1.87 1.90 1k6mA1 LYS 415 HB3 -0.15 -0.03 0.00 -0.04 1.79 1.58 1k6mA1 LYS 415 HG2 -0.72 -0.06 -0.03 -0.04 1.46 0.61 1k6mA1 LYS 415 HG3 -0.75 0.12 -0.07 -0.04 1.46 0.71 1k6mA1 LYS 415 HD2 -0.14 0.02 0.01 -0.04 1.69 1.54 1k6mA1 LYS 415 HD3 -0.17 -0.03 -0.00 -0.04 1.68 1.44 1k6mA1 LYS 415 HE2 -0.35 0.01 -0.04 -0.04 2.99 2.57 1k6mA1 LYS 415 HE3 -0.10 0.02 -0.02 -0.04 2.99 2.85 1k6mA1 CYS 416 H 0.11 0.19 -0.00 -0.55 8.50 8.26 1k6mA1 CYS 416 HA 0.03 0.24 0.75 -0.75 4.58 4.85 1k6mA1 CYS 416 HB2 0.10 -0.10 0.11 -0.04 2.97 3.04 1k6mA1 CYS 416 HB3 0.06 -0.03 -0.06 -0.04 2.97 2.90 1k6mA1 PRO 417 HA -0.03 -0.07 0.42 -0.51 4.44 4.25 1k6mA1 PRO 417 HB2 -0.06 0.16 -0.06 -0.04 2.28 2.28 1k6mA1 PRO 417 HB3 -0.06 -0.03 0.04 -0.04 2.02 1.93 1k6mA1 PRO 417 HG2 -0.02 0.03 -0.07 -0.04 2.03 1.93 1k6mA1 PRO 417 HG3 -0.05 0.04 -0.05 -0.04 2.03 1.93 1k6mA1 PRO 417 HD2 -0.00 0.20 0.04 -0.04 3.68 3.88 1k6mA1 PRO 417 HD3 -0.04 0.09 -0.42 -0.04 3.65 3.25 1k6mA1 LEU 418 H -0.12 0.07 0.16 -0.55 8.37 7.93 1k6mA1 LEU 418 HA -0.24 0.09 0.48 -0.75 4.35 3.93 1k6mA1 LEU 418 HB2 -0.31 0.08 0.11 -0.04 1.64 1.47 1k6mA1 LEU 418 HB3 -0.73 -0.06 0.03 -0.04 1.64 0.84 1k6mA1 LEU 418 HG -0.14 0.03 0.03 -0.04 1.64 1.53 1k6mA1 LEU 418 HD13 -0.13 0.00 0.03 -0.04 0.93 0.79 1k6mA1 LEU 418 HD23 -0.31 -0.04 -0.07 -0.04 0.89 0.43 1k6mA1 HIS 419 H -0.48 0.16 0.09 -0.55 8.41 7.63 1k6mA1 HIS 419 HA -1.76 0.04 0.27 -0.75 4.63 2.43 1k6mA1 HIS 419 HB2 -0.00 0.17 -0.17 -0.04 3.26 3.22 1k6mA1 HIS 419 HB3 -0.12 -0.04 0.15 -0.04 3.20 3.14 1k6mA1 HIS 419 HD2 -0.93 0.12 0.09 -0.04 6.97 6.20 1k6mA1 HIS 419 HE1 0.04 0.01 -0.15 -0.04 7.75 7.62 1k6mA1 THR 420 H -0.08 0.20 -0.38 -0.55 8.28 7.47 1k6mA1 THR 420 HA 0.10 0.15 0.94 -0.75 4.39 4.83 1k6mA1 THR 420 HB 0.02 0.09 -0.13 -0.04 4.32 4.26 1k6mA1 THR 420 HG23 0.06 -0.02 -0.34 -0.04 1.22 0.88 1k6mA1 VAL 421 H -0.05 0.83 0.28 -0.55 8.24 8.75 1k6mA1 VAL 421 HA 0.05 0.24 1.01 -0.75 4.13 4.68 1k6mA1 VAL 421 HB -0.37 0.01 0.08 -0.04 2.12 1.80 1k6mA1 VAL 421 HG13 0.18 -0.00 -0.30 -0.04 0.97 0.81 1k6mA1 VAL 421 HG23 -0.12 -0.01 -0.17 -0.04 0.95 0.61 1k6mA1 LEU 422 H 0.08 0.70 0.32 -0.55 8.37 8.93 1k6mA1 LEU 422 HA 0.05 0.30 1.04 -0.75 4.35 4.99 1k6mA1 LEU 422 HB2 0.06 0.02 0.22 -0.04 1.64 1.90 1k6mA1 LEU 422 HB3 0.04 0.02 -0.02 -0.04 1.64 1.63 1k6mA1 LEU 422 HG 0.05 -0.00 -0.08 -0.04 1.64 1.57 1k6mA1 LEU 422 HD13 0.04 0.01 -0.11 -0.04 0.93 0.82 1k6mA1 LEU 422 HD23 0.03 -0.03 -0.37 -0.04 0.89 0.48 1k6mA1 LYS 423 H 0.07 0.64 0.30 -0.55 8.42 8.88 1k6mA1 LYS 423 HA -0.10 0.16 0.86 -0.75 4.32 4.49 1k6mA1 LYS 423 HB2 0.27 -0.02 -0.02 -0.04 1.87 2.06 1k6mA1 LYS 423 HB3 0.07 -0.08 0.15 -0.04 1.79 1.88 1k6mA1 LYS 423 HG2 -0.23 0.08 -0.29 -0.04 1.46 0.98 1k6mA1 LYS 423 HG3 -0.39 -0.00 -0.11 -0.04 1.46 0.91 1k6mA1 LYS 423 HD2 0.20 -0.02 -0.09 -0.04 1.69 1.74 1k6mA1 LYS 423 HD3 0.02 -0.03 -0.14 -0.04 1.68 1.49 1k6mA1 LYS 423 HE2 -0.08 0.03 -0.13 -0.04 2.99 2.76 1k6mA1 LYS 423 HE3 0.23 0.00 -0.11 -0.04 2.99 3.08 1k6mA1 LEU 424 H -0.23 0.82 0.37 -0.55 8.37 8.78 1k6mA1 LEU 424 HA -0.09 0.24 0.93 -0.75 4.35 4.67 1k6mA1 LEU 424 HB2 -0.29 0.06 0.27 -0.04 1.64 1.63 1k6mA1 LEU 424 HB3 -0.23 0.03 -0.02 -0.04 1.64 1.38 1k6mA1 LEU 424 HG -0.08 -0.02 -0.16 -0.04 1.64 1.34 1k6mA1 LEU 424 HD13 -0.20 -0.02 -0.10 -0.04 0.93 0.58 1k6mA1 LEU 424 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.70 1k6mA1 THR 425 H -0.07 0.67 0.16 -0.55 8.28 8.49 1k6mA1 THR 425 HA -0.11 0.31 1.14 -0.75 4.39 4.98 1k6mA1 THR 425 HB -0.05 -0.11 0.11 -0.04 4.32 4.23 1k6mA1 THR 425 HG23 -0.04 0.03 -0.10 -0.04 1.22 1.07 1k6mA1 PRO 426 HA 0.00 0.10 0.69 -0.51 4.44 4.72 1k6mA1 PRO 426 HB2 0.02 -0.03 -0.01 -0.04 2.28 2.22 1k6mA1 PRO 426 HB3 0.04 0.06 0.10 -0.04 2.02 2.18 1k6mA1 PRO 426 HG2 -0.01 0.10 0.01 -0.04 2.03 2.08 1k6mA1 PRO 426 HG3 -0.05 0.01 -0.01 -0.04 2.03 1.94 1k6mA1 PRO 426 HD2 -0.05 0.30 0.33 -0.04 3.68 4.22 1k6mA1 PRO 426 HD3 -0.11 0.20 0.09 -0.04 3.65 3.78 1k6mA1 VAL 427 H 0.01 0.53 0.03 -0.55 8.24 8.26 1k6mA1 VAL 427 HA -0.03 0.11 0.66 -0.75 4.13 4.10 1k6mA1 VAL 427 HB -0.05 0.00 -0.04 -0.04 2.12 1.99 1k6mA1 VAL 427 HG13 -0.03 0.02 -0.24 -0.04 0.97 0.68 1k6mA1 VAL 427 HG23 -0.01 0.01 -0.33 -0.04 0.95 0.58 1k6mA1 ALA 428 H -0.13 0.09 0.02 -0.55 8.40 7.84 1k6mA1 ALA 428 HA -0.04 -0.04 0.34 -0.75 4.34 3.84 1k6mA1 ALA 428 HB3 -0.51 -0.01 0.02 -0.04 1.41 0.87 1k6mA1 TYR 429 H 0.18 -0.02 0.16 -0.55 8.29 8.06 1k6mA1 TYR 429 HA -0.01 -0.03 0.40 -0.75 4.56 4.17 1k6mA1 TYR 429 HB2 0.00 0.08 0.19 -0.04 3.06 3.29 1k6mA1 TYR 429 HB3 -0.00 -0.04 0.07 -0.04 2.98 2.97 1k6mA1 TYR 429 HD2 0.07 0.06 -0.07 -0.04 7.15 7.17 1k6mA1 TYR 429 HE2 0.05 -0.06 -0.08 -0.04 6.85 6.71 1k6mA1 GLY 430 H 0.04 0.15 0.11 -0.55 8.43 8.19 1k6mA1 GLY 430 HA2 0.02 0.02 0.26 -0.51 4.01 3.80 1k6mA1 GLY 430 HA3 0.03 0.19 0.86 -0.51 4.01 4.58 1k6mA1 CYS 431 H 0.01 0.15 0.03 -0.55 8.50 8.15 1k6mA1 CYS 431 HA -0.00 0.08 0.61 -0.75 4.58 4.51 1k6mA1 CYS 431 HB2 0.03 0.13 -0.01 -0.04 2.97 3.08 1k6mA1 CYS 431 HB3 0.03 0.09 -0.02 -0.04 2.97 3.03 1k6mA1 LYS 432 H -0.02 0.41 0.23 -0.55 8.42 8.49 1k6mA1 LYS 432 HA -0.00 0.07 0.58 -0.75 4.32 4.22 1k6mA1 LYS 432 HB2 -0.01 -0.01 0.05 -0.04 1.87 1.86 1k6mA1 LYS 432 HB3 -0.01 -0.02 0.10 -0.04 1.79 1.82 1k6mA1 LYS 432 HG2 -0.02 0.06 0.10 -0.04 1.46 1.56 1k6mA1 LYS 432 HG3 -0.03 -0.07 0.13 -0.04 1.46 1.45 1k6mA1 LYS 432 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.56 1k6mA1 LYS 432 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.55 1k6mA1 LYS 432 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 1k6mA1 LYS 432 HE3 -0.02 0.03 -0.05 -0.04 2.99 2.91 1k6mA1 VAL 433 H 0.00 0.20 0.22 -0.55 8.24 8.11 1k6mA1 VAL 433 HA -0.02 0.40 0.97 -0.75 4.13 4.73 1k6mA1 VAL 433 HB 0.01 0.10 -0.21 -0.04 2.12 1.97 1k6mA1 VAL 433 HG13 0.01 -0.02 -0.01 -0.04 0.97 0.92 1k6mA1 VAL 433 HG23 0.02 -0.03 -0.26 -0.04 0.95 0.63 1k6mA1 GLU 434 H 0.01 0.65 0.32 -0.55 8.60 9.04 1k6mA1 GLU 434 HA 0.03 0.14 0.98 -0.75 4.29 4.69 1k6mA1 GLU 434 HB2 0.07 -0.05 0.09 -0.04 2.09 2.16 1k6mA1 GLU 434 HB3 0.06 0.02 0.01 -0.04 1.99 2.04 1k6mA1 GLU 434 HG2 0.03 0.02 -0.10 -0.04 2.34 2.25 1k6mA1 GLU 434 HG3 0.02 -0.01 -0.26 -0.04 2.34 2.05 1k6mA1 SER 435 H 0.03 0.18 0.16 -0.55 8.46 8.28 1k6mA1 SER 435 HA 0.03 0.22 0.88 -0.75 4.49 4.87 1k6mA1 SER 435 HB2 0.02 0.01 0.03 -0.04 3.95 3.97 1k6mA1 SER 435 HB3 0.02 -0.04 0.10 -0.04 3.93 3.97 1k6mA1 ILE 436 H 0.01 0.81 0.25 -0.55 8.25 8.77 1k6mA1 ILE 436 HA 0.03 0.17 1.08 -0.75 4.18 4.71 1k6mA1 ILE 436 HB -0.25 -0.04 0.13 -0.04 1.89 1.70 1k6mA1 ILE 436 HG12 0.12 0.01 -0.15 -0.04 1.49 1.43 1k6mA1 ILE 436 HG13 0.06 -0.11 -0.86 -0.04 1.21 0.27 1k6mA1 ILE 436 HG23 -0.11 0.01 -0.17 -0.04 0.93 0.62 1k6mA1 ILE 436 HD13 0.27 0.02 -0.15 -0.04 0.88 0.97 1k6mA1 TYR 437 H 0.14 0.18 0.11 -0.55 8.29 8.17 1k6mA1 TYR 437 HA -0.02 0.14 0.71 -0.75 4.56 4.64 1k6mA1 TYR 437 HB2 -0.01 0.03 0.07 -0.04 3.06 3.11 1k6mA1 TYR 437 HB3 -0.00 0.01 0.15 -0.04 2.98 3.10 1k6mA1 TYR 437 HD2 0.01 0.14 0.00 -0.04 7.15 7.26 1k6mA1 TYR 437 HE2 0.04 0.11 -0.05 -0.04 6.85 6.92 1k6mA1 LEU 438 H -0.20 0.64 0.32 -0.55 8.37 8.59 1k6mA1 LEU 438 HA -0.23 0.24 0.73 -0.75 4.35 4.33 1k6mA1 LEU 438 HB2 0.10 0.02 0.05 -0.04 1.64 1.78 1k6mA1 LEU 438 HB3 -0.09 -0.03 0.07 -0.04 1.64 1.54 1k6mA1 LEU 438 HG -0.08 0.03 -0.16 -0.04 1.64 1.39 1k6mA1 LEU 438 HD13 -0.22 0.00 -0.25 -0.04 0.93 0.42 1k6mA1 LEU 438 HD23 -0.42 0.02 -0.30 -0.04 0.89 0.16 1k6mA1 ASN 439 H -1.94 0.06 -0.33 -0.55 8.53 5.79 1k6mA1 ASN 439 HA -0.55 -0.03 0.24 -0.75 4.76 3.66 1k6mA1 ASN 439 HB2 -0.14 0.20 -0.10 -0.04 2.88 2.79 1k6mA1 ASN 439 HB3 -0.06 -0.05 0.15 -0.04 2.79 2.78 1k6mA1 ASN 439 HD21 -0.02 0.02 -0.07 -0.04 7.03 6.92 1k6mA1 ASN 439 HD22 -0.06 0.04 -0.15 -0.04 7.74 7.52 1k6mA1 VAL 440 H -0.23 0.24 -0.16 -0.55 8.24 7.55 1k6mA1 VAL 440 HA 0.05 0.10 0.68 -0.75 4.13 4.21 1k6mA1 VAL 440 HB -0.11 -0.07 0.02 -0.04 2.12 1.92 1k6mA1 VAL 440 HG13 0.00 0.04 -0.00 -0.04 0.97 0.97 1k6mA1 VAL 440 HG23 -0.05 0.05 -0.23 -0.04 0.95 0.69 1k6mA1 GLU 441 H 0.16 0.11 0.06 -0.55 8.60 8.38 1k6mA1 GLU 441 HA 0.24 0.11 0.46 -0.75 4.29 4.34 1k6mA1 GLU 441 HB2 0.13 -0.03 0.11 -0.04 2.09 2.26 1k6mA1 GLU 441 HB3 0.13 0.02 -0.04 -0.04 1.99 2.05 1k6mA1 GLU 441 HG2 0.08 0.05 0.03 -0.04 2.34 2.46 1k6mA1 GLU 441 HG3 0.15 0.01 0.00 -0.04 2.34 2.46 1k6mA1 ALA 442 H 0.07 0.45 0.26 -0.55 8.40 8.63 1k6mA1 ALA 442 HA 0.06 -0.02 0.51 -0.75 4.34 4.13 1k6mA1 ALA 442 HB3 -0.51 0.02 -0.06 -0.04 1.41 0.81 1k6mA1 VAL 443 H -0.00 -0.01 0.09 -0.55 8.24 7.77 1k6mA1 VAL 443 HA -0.05 0.15 0.56 -0.75 4.13 4.03 1k6mA1 VAL 443 HB -0.07 0.22 0.16 -0.04 2.12 2.39 1k6mA1 VAL 443 HG13 -0.00 -0.02 0.03 -0.04 0.97 0.94 1k6mA1 VAL 443 HG23 0.02 0.05 -0.24 -0.04 0.95 0.73 1k6mA1 ASN 444 H -0.03 0.31 0.19 -0.55 8.53 8.45 1k6mA1 ASN 444 HA -0.01 0.08 0.88 -0.75 4.76 4.95 1k6mA1 ASN 444 HB2 -0.02 0.02 0.08 -0.04 2.88 2.92 1k6mA1 ASN 444 HB3 0.00 0.05 0.19 -0.04 2.79 2.99 1k6mA1 ASN 444 HD21 0.06 0.14 0.01 -0.04 7.03 7.20 1k6mA1 ASN 444 HD22 0.03 -0.05 0.03 -0.04 7.74 7.71 1k6mA1 THR 445 H 0.05 0.09 0.13 -0.55 8.28 8.00 1k6mA1 THR 445 HA 0.11 0.31 0.89 -0.75 4.39 4.94 1k6mA1 THR 445 HB 0.11 0.01 0.10 -0.04 4.32 4.50 1k6mA1 THR 445 HG23 0.05 0.01 -0.18 -0.04 1.22 1.05 1k6mA1 HIS 446 H 0.16 -0.03 -0.03 -0.55 8.41 7.97 1k6mA1 HIS 446 HA 0.07 0.10 0.47 -0.75 4.63 4.52 1k6mA1 HIS 446 HB2 0.02 -0.11 0.05 -0.04 3.26 3.19 1k6mA1 HIS 446 HB3 0.02 -0.00 0.08 -0.04 3.20 3.25 1k6mA1 HIS 446 HD2 0.02 -0.05 -0.20 -0.04 6.97 6.69 1k6mA1 HIS 446 HE1 0.08 0.30 -0.59 -0.04 7.75 7.50 1k6mA1 ARG 447 H -0.24 0.19 0.15 -0.55 8.46 8.01 1k6mA1 ARG 447 HA -0.09 0.33 1.03 -0.75 4.34 4.86 1k6mA1 ARG 447 HB2 -0.24 -0.04 -0.02 -0.04 1.90 1.56 1k6mA1 ARG 447 HB3 -0.21 -0.06 0.16 -0.04 1.80 1.65 1k6mA1 ARG 447 HG2 -0.22 0.17 -0.35 -0.04 1.67 1.23 1k6mA1 ARG 447 HG3 -0.25 0.07 -0.27 -0.04 1.67 1.18 1k6mA1 ARG 447 HD2 -1.51 -0.10 -0.04 -0.04 3.22 1.52 1k6mA1 ARG 447 HD3 -0.72 -0.05 -0.04 -0.04 3.22 2.37 1k6mA1 GLU 448 H -0.04 0.19 0.03 -0.55 8.60 8.23 1k6mA1 GLU 448 HA -0.01 0.08 0.42 -0.75 4.29 4.03 1k6mA1 GLU 448 HB2 -0.03 0.05 -0.16 -0.04 2.09 1.91 1k6mA1 GLU 448 HB3 -0.01 -0.02 0.06 -0.04 1.99 1.97 1k6mA1 GLU 448 HG2 0.18 -0.04 -0.06 -0.04 2.34 2.37 1k6mA1 GLU 448 HG3 0.04 0.05 0.04 -0.04 2.34 2.42 1k6mA1 LYS 449 H -0.19 0.06 0.12 -0.55 8.42 7.85 1k6mA1 LYS 449 HA -0.04 0.12 0.41 -0.75 4.32 4.05 1k6mA1 LYS 449 HB2 -0.62 -0.02 0.13 -0.04 1.87 1.32 1k6mA1 LYS 449 HB3 -0.31 -0.08 0.11 -0.04 1.79 1.46 1k6mA1 LYS 449 HG2 -0.13 0.23 -0.15 -0.04 1.46 1.37 1k6mA1 LYS 449 HG3 -0.07 0.05 0.07 -0.04 1.46 1.47 1k6mA1 LYS 449 HD2 -0.36 -0.07 0.02 -0.04 1.69 1.24 1k6mA1 LYS 449 HD3 -0.19 -0.07 -0.03 -0.04 1.68 1.35 1k6mA1 LYS 449 HE2 -0.08 -0.02 -0.02 -0.04 2.99 2.84 1k6mA1 LYS 449 HE3 -0.03 0.22 0.09 -0.04 2.99 3.23 1k6mA1 PRO 450 HA -0.07 -0.00 0.39 -0.51 4.44 4.25 1k6mA1 PRO 450 HB2 -0.09 0.13 -0.04 -0.04 2.28 2.23 1k6mA1 PRO 450 HB3 -0.07 0.09 0.17 -0.04 2.02 2.16 1k6mA1 PRO 450 HG2 -0.21 0.04 0.10 -0.04 2.03 1.92 1k6mA1 PRO 450 HG3 -0.15 0.05 0.06 -0.04 2.03 1.95 1k6mA1 PRO 450 HD2 -0.13 0.07 0.15 -0.04 3.68 3.73 1k6mA1 PRO 450 HD3 -0.13 0.20 0.22 -0.04 3.65 3.91 1k6mA1 GLU 451 H -0.05 0.10 0.14 -0.55 8.60 8.25 1k6mA1 GLU 451 HA -0.06 0.15 0.49 -0.75 4.29 4.11 1k6mA1 GLU 451 HB2 -0.04 -0.04 -0.00 -0.04 2.09 1.97 1k6mA1 GLU 451 HB3 -0.04 0.03 0.10 -0.04 1.99 2.03 1k6mA1 GLU 451 HG2 -0.04 0.02 0.15 -0.04 2.34 2.43 1k6mA1 GLU 451 HG3 -0.03 -0.03 0.07 -0.04 2.34 2.31 1k6mA1 ASN 452 H -0.05 0.15 -0.18 -0.55 8.53 7.91 1k6mA1 ASN 452 HA -0.04 0.14 0.91 -0.75 4.76 5.02 1k6mA1 ASN 452 HB2 -0.03 -0.00 -0.01 -0.04 2.88 2.79 1k6mA1 ASN 452 HB3 -0.03 0.06 0.09 -0.04 2.79 2.87 1k6mA1 ASN 452 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.93 1k6mA1 ASN 452 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 1k6mA1 VAL 453 H -0.05 0.14 0.03 -0.55 8.24 7.81 1k6mA1 VAL 453 HA -0.10 0.26 0.83 -0.75 4.13 4.37 1k6mA1 VAL 453 HB -0.09 0.08 0.03 -0.04 2.12 2.10 1k6mA1 VAL 453 HG13 -0.10 0.06 -0.25 -0.04 0.97 0.64 1k6mA1 VAL 453 HG23 -0.06 -0.01 -0.12 -0.04 0.95 0.72 1k6mA1 ASP 454 H -0.04 -0.02 -0.08 -0.55 8.40 7.72 1k6mA1 ASP 454 HA -0.03 0.12 0.39 -0.75 4.63 4.36 1k6mA1 ASP 454 HB2 -0.02 0.04 0.09 -0.04 2.71 2.77 1k6mA1 ASP 454 HB3 -0.01 -0.09 -0.07 -0.04 2.70 2.49 1k6mA1 ILE 455 H -0.01 0.13 0.16 -0.55 8.25 7.98 1k6mA1 ILE 455 HA 0.01 0.16 0.40 -0.75 4.18 4.00 1k6mA1 ILE 455 HB 0.02 0.01 -0.06 -0.04 1.89 1.82 1k6mA1 ILE 455 HG12 0.00 -0.13 0.18 -0.04 1.49 1.50 1k6mA1 ILE 455 HG13 0.01 0.02 0.05 -0.04 1.21 1.26 1k6mA1 ILE 455 HG23 0.03 0.02 0.08 -0.04 0.93 1.01 1k6mA1 ILE 455 HD13 -0.01 0.03 0.04 -0.04 0.88 0.90 1k6mA1 THR 456 H 0.00 -0.04 -0.23 -0.55 8.28 7.47 1k6mA1 THR 456 HA 0.01 0.22 0.61 -0.75 4.39 4.48 1k6mA1 THR 456 HB 0.01 0.02 0.10 -0.04 4.32 4.40 1k6mA1 THR 456 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 1k6mA1 ARG 457 H 0.00 0.30 -0.62 -0.55 8.46 7.59 1k6mA1 ARG 457 HA 0.00 -0.04 0.34 -0.75 4.34 3.89 1k6mA1 ARG 457 HB2 -0.01 -0.09 -0.05 -0.04 1.90 1.71 1k6mA1 ARG 457 HB3 -0.01 -0.08 -0.10 -0.04 1.80 1.57 1k6mA1 ARG 457 HG2 0.02 0.03 -0.33 -0.04 1.67 1.34 1k6mA1 ARG 457 HG3 0.02 0.01 -0.52 -0.04 1.67 1.14 1k6mA1 ARG 457 HD2 -0.04 0.25 -0.22 -0.04 3.22 3.17 1k6mA1 ARG 457 HD3 -0.04 -0.06 -0.34 -0.04 3.22 2.73 1k6mA1 GLU 458 H 0.01 0.01 0.12 -0.55 8.60 8.19 1k6mA1 GLU 458 HA 0.02 0.34 0.70 -0.75 4.29 4.59 1k6mA1 GLU 458 HB2 0.01 -0.21 0.01 -0.04 2.09 1.86 1k6mA1 GLU 458 HB3 0.01 0.06 0.11 -0.04 1.99 2.13 1k6mA1 GLU 458 HG2 0.01 0.15 -0.05 -0.04 2.34 2.42 1k6mA1 GLU 458 HG3 0.00 -0.05 0.08 -0.04 2.34 2.34 1k6mA1 PRO 459 HA 0.07 0.14 0.34 -0.51 4.44 4.47 1k6mA1 PRO 459 HB2 0.02 -0.01 0.06 -0.04 2.28 2.31 1k6mA1 PRO 459 HB3 0.02 0.09 0.06 -0.04 2.02 2.15 1k6mA1 PRO 459 HG2 0.01 0.00 0.10 -0.04 2.03 2.11 1k6mA1 PRO 459 HG3 0.01 0.12 0.08 -0.04 2.03 2.20 1k6mA1 PRO 459 HD2 0.02 0.07 0.22 -0.04 3.68 3.96 1k6mA1 PRO 459 HD3 0.02 0.27 0.17 -0.04 3.65 4.08 1k6mA1 GLU 460 H 0.02 0.15 -0.11 -0.55 8.60 8.11 1k6mA1 GLU 460 HA 0.03 0.08 0.34 -0.75 4.29 3.99 1k6mA1 GLU 460 HB2 0.01 0.06 -0.02 -0.04 2.09 2.10 1k6mA1 GLU 460 HB3 0.01 0.03 0.08 -0.04 1.99 2.07 1k6mA1 GLU 460 HG2 0.01 -0.11 -0.02 -0.04 2.34 2.17 1k6mA1 GLU 460 HG3 0.01 0.06 -0.02 -0.04 2.34 2.35 1k6mA1 GLU 461 H 0.02 0.10 -0.32 -0.55 8.60 7.85 1k6mA1 GLU 461 HA -0.00 0.04 0.48 -0.75 4.29 4.05 1k6mA1 GLU 461 HB2 0.01 0.11 0.14 -0.04 2.09 2.30 1k6mA1 GLU 461 HB3 -0.01 0.02 0.03 -0.04 1.99 1.99 1k6mA1 GLU 461 HG2 -0.01 0.03 0.06 -0.04 2.34 2.38 1k6mA1 GLU 461 HG3 0.00 -0.05 0.03 -0.04 2.34 2.28 1k6mA1 ALA 462 H 0.05 0.40 -0.29 -0.55 8.40 8.02 1k6mA1 ALA 462 HA -0.03 0.19 0.68 -0.75 4.34 4.42 1k6mA1 ALA 462 HB3 0.16 -0.00 -0.05 -0.04 1.41 1.48 1k6mA1 LEU 463 H 0.07 0.35 -0.05 -0.55 8.37 8.20 1k6mA1 LEU 463 HA 0.11 0.20 0.93 -0.75 4.35 4.84 1k6mA1 LEU 463 HB2 0.07 -0.00 0.02 -0.04 1.64 1.68 1k6mA1 LEU 463 HB3 0.09 -0.07 0.12 -0.04 1.64 1.74 1k6mA1 LEU 463 HG 0.17 0.06 -0.21 -0.04 1.64 1.61 1k6mA1 LEU 463 HD13 0.04 -0.04 -0.08 -0.04 0.93 0.81 1k6mA1 LEU 463 HD23 0.16 0.02 -0.19 -0.04 0.89 0.84 1k6mA1 ASP 464 H 0.01 0.26 -0.18 -0.55 8.40 7.94 1k6mA1 ASP 464 HA 0.01 0.06 0.37 -0.75 4.63 4.32 1k6mA1 ASP 464 HB2 -0.00 -0.06 0.16 -0.04 2.71 2.77 1k6mA1 ASP 464 HB3 0.00 0.18 0.17 -0.04 2.70 3.02 1k6mA1 THR 465 H -0.02 0.11 -0.62 -0.55 8.28 7.20 1k6mA1 THR 465 HA -0.02 0.18 0.85 -0.75 4.39 4.65 1k6mA1 THR 465 HB -0.05 -0.16 0.09 -0.04 4.32 4.16 1k6mA1 THR 465 HG23 -0.05 -0.01 -0.32 -0.04 1.22 0.81 1k6mA1 VAL 466 H 0.00 0.40 -0.12 -0.55 8.24 7.97 1k6mA1 VAL 466 HA -0.06 0.11 0.60 -0.75 4.13 4.02 1k6mA1 VAL 466 HB 0.07 0.08 0.17 -0.04 2.12 2.41 1k6mA1 VAL 466 HG13 0.20 0.01 -0.03 -0.04 0.97 1.10 1k6mA1 VAL 466 HG23 -0.02 -0.06 0.05 -0.04 0.95 0.88 1k6mA1 PRO 467 HA 0.04 0.05 0.57 -0.51 4.44 4.59 1k6mA1 PRO 467 HB2 0.04 0.05 0.03 -0.04 2.28 2.36 1k6mA1 PRO 467 HB3 0.05 0.01 0.03 -0.04 2.02 2.07 1k6mA1 PRO 467 HG2 0.11 0.10 -0.02 -0.04 2.03 2.18 1k6mA1 PRO 467 HG3 0.09 -0.04 -0.39 -0.04 2.03 1.65 1k6mA1 PRO 467 HD2 0.13 -0.03 0.13 -0.04 3.68 3.87 1k6mA1 PRO 467 HD3 0.01 0.29 0.14 -0.04 3.65 4.05 1k6mA1 ALA 468 H 0.01 0.05 0.16 -0.55 8.40 8.07 1k6mA1 ALA 468 HA -0.00 0.05 0.47 -0.75 4.34 4.11 1k6mA1 ALA 468 HB3 -0.07 -0.01 0.11 -0.04 1.41 1.40 1k6mA1 HIS 469 H -0.18 0.25 0.29 -0.55 8.41 8.22 1k6mA1 HIS 469 HA -0.17 0.08 0.74 -0.75 4.63 4.53 1k6mA1 HIS 469 HB2 -0.00 -0.00 -0.13 -0.04 3.26 3.08 1k6mA1 HIS 469 HB3 0.01 0.09 -0.07 -0.04 3.20 3.19 1k6mA1 HIS 469 HD2 0.04 0.26 -0.36 -0.04 6.97 6.86 1k6mA1 HIS 469 HE1 0.03 -0.07 0.02 -0.04 7.75 7.69 1k6mA1 TYR 470 H 0.01 0.49 0.18 -0.55 8.29 8.42 1k6mA1 TYR 470 HA -0.06 0.10 0.38 -0.75 4.56 4.23 1k6mA1 TYR 470 HB2 0.05 0.16 0.13 -0.04 3.06 3.35 1k6mA1 TYR 470 HB3 0.02 -0.03 0.08 -0.04 2.98 3.00 1k6mA1 TYR 470 HD2 0.02 0.03 0.05 -0.04 7.15 7.21 1k6mA1 TYR 470 HE2 0.02 -0.04 -0.04 -0.04 6.85 6.76