============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. HIS 12 0.900 -9.949 13.546 3.938 -99.200 -91.000 HIS 21 0.900 -4.933 5.344 -7.924 -99.200 -91.000 PHE 23 1.000 -0.824 1.472 -4.842 -99.200 -91.000 PHE 50 1.000 6.123 -21.992 1.572 -99.200 -91.000 TRP 60 1.040 -0.168 -17.121 4.067 -99.200 -91.000 TRP6 60 1.020 -0.711 -15.622 2.327 -99.200 -91.000 PHE 89 1.000 15.366 -24.381 15.132 -99.200 -91.000 PHE 97 1.000 20.809 -36.486 -6.899 -99.200 -91.000 PHE 99 1.000 13.892 -32.173 0.692 -99.200 -91.000 TYR 100 0.840 11.696 -37.033 -2.495 -99.200 -91.000 HIS 101 0.900 19.203 -40.842 -1.430 -99.200 -91.000 PHE 107 1.000 4.803 -31.117 5.587 -99.200 -91.000 TYR 117 0.840 8.661 -29.448 -8.528 -99.200 -91.000 TYR 120 0.840 15.014 -35.242 -8.633 -99.200 -91.000 TYR 147 0.840 22.170 -27.611 -24.620 -99.200 -91.000 PHE 163 1.000 18.961 -24.062 -6.012 -99.200 -91.000 PHE 171 1.000 16.911 -14.214 -1.722 -99.200 -91.000 PHE 174 1.000 17.200 -10.946 -8.474 -99.200 -91.000 PHE 188 1.000 -2.349 1.327 4.076 -99.200 -91.000 TYR 189 0.840 -1.554 -4.918 5.069 -99.200 -91.000 TRP 238 1.040 -21.850 -11.452 27.481 -99.200 -91.000 TRP6 238 1.020 -23.279 -12.753 28.839 -99.200 -91.000 HIS 245 0.900 -12.979 -16.958 37.588 -99.200 -91.000 TRP 248 1.040 -22.564 -7.779 35.528 -99.200 -91.000 TRP6 248 1.020 -24.071 -6.032 35.004 -99.200 -91.000 PHE 269 1.000 -19.347 -21.033 21.509 -99.200 -91.000 PHE 284 1.000 -26.541 -22.203 9.885 -99.200 -91.000 TYR 287 0.840 -28.538 -24.448 19.095 -99.200 -91.000 HIS 289 0.900 -17.245 -24.678 18.815 -99.200 -91.000 TYR 304 0.840 -31.958 -14.490 19.467 -99.200 -91.000 PHE 315 1.000 -7.636 -7.439 26.209 -99.200 -91.000 PHE 336 1.000 -34.543 -15.030 4.718 -99.200 -91.000 TYR 339 0.840 -36.347 -18.885 16.896 -99.200 -91.000 TRP 344 1.040 -34.182 -24.567 20.832 -99.200 -91.000 TRP6 344 1.020 -33.787 -26.711 21.754 -99.200 -91.000 PHE 351 1.000 -31.690 -15.020 13.467 -99.200 -91.000 PHE 355 1.000 -21.579 -11.977 13.279 -99.200 -91.000 PHE 362 1.000 -14.926 -2.091 8.360 -99.200 -91.000 PHE 366 1.000 -18.923 0.078 15.954 -99.200 -91.000 PHE 380 1.000 -14.468 12.024 29.900 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ykdA1 VAL 58 HA 0.01 0.01 0.22 -0.75 4.13 3.62 1ykdA1 VAL 58 HB 0.00 -0.03 0.03 -0.04 2.12 2.09 1ykdA1 VAL 58 HG13 0.01 0.01 -0.06 -0.04 0.97 0.89 1ykdA1 VAL 58 HG23 0.01 0.01 0.04 -0.04 0.95 0.97 1ykdA1 THR 59 H 0.00 0.23 0.09 -0.55 8.28 8.06 1ykdA1 THR 59 HA 0.00 0.20 0.80 -0.75 4.39 4.64 1ykdA1 THR 59 HB 0.00 0.00 0.19 -0.04 4.32 4.47 1ykdA1 THR 59 HG23 0.00 0.02 -0.07 -0.04 1.22 1.13 1ykdA1 GLU 60 H 0.00 0.20 -0.11 -0.55 8.60 8.15 1ykdA1 GLU 60 HA 0.01 0.24 0.94 -0.75 4.29 4.71 1ykdA1 GLU 60 HB2 0.00 0.07 0.02 -0.04 2.09 2.14 1ykdA1 GLU 60 HB3 0.00 -0.04 0.14 -0.04 1.99 2.06 1ykdA1 GLU 60 HG2 0.00 0.07 -0.06 -0.04 2.34 2.31 1ykdA1 GLU 60 HG3 0.00 -0.07 -0.24 -0.04 2.34 2.00 1ykdA1 VAL 61 H 0.01 0.24 -0.10 -0.55 8.24 7.83 1ykdA1 VAL 61 HA 0.01 0.09 0.22 -0.75 4.13 3.69 1ykdA1 VAL 61 HB 0.01 0.02 0.10 -0.04 2.12 2.20 1ykdA1 VAL 61 HG13 0.01 0.01 -0.12 -0.04 0.97 0.84 1ykdA1 VAL 61 HG23 0.01 0.02 0.00 -0.04 0.95 0.94 1ykdA1 GLU 62 H 0.01 0.16 -0.13 -0.55 8.60 8.10 1ykdA1 GLU 62 HA 0.02 0.09 0.32 -0.75 4.29 3.96 1ykdA1 GLU 62 HB2 0.01 0.01 0.03 -0.04 2.09 2.10 1ykdA1 GLU 62 HB3 0.01 0.05 -0.02 -0.04 1.99 1.99 1ykdA1 GLU 62 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 1ykdA1 GLU 62 HG3 0.01 0.06 0.01 -0.04 2.34 2.37 1ykdA1 GLN 63 H 0.01 0.14 -0.29 -0.55 8.47 7.78 1ykdA1 GLN 63 HA 0.01 0.09 0.49 -0.75 4.36 4.20 1ykdA1 GLN 63 HB2 0.01 0.01 0.08 -0.04 2.15 2.20 1ykdA1 GLN 63 HB3 0.01 0.09 0.09 -0.04 2.02 2.17 1ykdA1 GLN 63 HG2 0.01 -0.04 0.06 -0.04 2.40 2.39 1ykdA1 GLN 63 HG3 0.01 0.02 0.02 -0.04 2.39 2.40 1ykdA1 GLN 63 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 1ykdA1 GLN 63 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.62 1ykdA1 LYS 64 H 0.01 0.52 -0.08 -0.55 8.42 8.32 1ykdA1 LYS 64 HA 0.02 0.03 0.53 -0.75 4.32 4.15 1ykdA1 LYS 64 HB2 0.01 0.10 0.11 -0.04 1.87 2.05 1ykdA1 LYS 64 HB3 0.01 -0.03 0.05 -0.04 1.79 1.77 1ykdA1 LYS 64 HG2 0.01 0.09 0.07 -0.04 1.46 1.58 1ykdA1 LYS 64 HG3 0.00 -0.03 -0.03 -0.04 1.46 1.37 1ykdA1 LYS 64 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 1ykdA1 LYS 64 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1ykdA1 LYS 64 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 1ykdA1 LYS 64 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1ykdA1 LEU 65 H 0.03 0.52 -0.14 -0.55 8.37 8.24 1ykdA1 LEU 65 HA 0.06 0.02 0.52 -0.75 4.35 4.20 1ykdA1 LEU 65 HB2 0.06 0.13 0.15 -0.04 1.64 1.94 1ykdA1 LEU 65 HB3 0.14 -0.03 0.01 -0.04 1.64 1.72 1ykdA1 LEU 65 HG 0.03 0.08 0.04 -0.04 1.64 1.75 1ykdA1 LEU 65 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.82 1ykdA1 LEU 65 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 1ykdA1 GLN 66 H 0.05 0.38 -0.26 -0.55 8.47 8.09 1ykdA1 GLN 66 HA 0.08 0.03 0.52 -0.75 4.36 4.24 1ykdA1 GLN 66 HB2 0.02 0.17 0.20 -0.04 2.15 2.51 1ykdA1 GLN 66 HB3 0.02 -0.03 0.04 -0.04 2.02 2.01 1ykdA1 GLN 66 HG2 -0.04 -0.03 0.05 -0.04 2.40 2.34 1ykdA1 GLN 66 HG3 -0.01 0.07 0.07 -0.04 2.39 2.49 1ykdA1 GLN 66 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1ykdA1 GLN 66 HE22 -0.03 -0.01 0.01 -0.04 7.69 7.62 1ykdA1 ILE 67 H 0.04 0.36 -0.19 -0.55 8.25 7.91 1ykdA1 ILE 67 HA 0.04 0.03 0.46 -0.75 4.18 3.95 1ykdA1 ILE 67 HB 0.02 0.17 0.20 -0.04 1.89 2.25 1ykdA1 ILE 67 HG12 0.02 -0.03 0.04 -0.04 1.49 1.48 1ykdA1 ILE 67 HG13 0.02 0.09 0.08 -0.04 1.21 1.36 1ykdA1 ILE 67 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.80 1ykdA1 ILE 67 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 1ykdA1 VAL 68 H 0.05 0.45 -0.20 -0.55 8.24 7.99 1ykdA1 VAL 68 HA 0.01 0.02 0.49 -0.75 4.13 3.89 1ykdA1 VAL 68 HB -0.00 0.18 0.21 -0.04 2.12 2.47 1ykdA1 VAL 68 HG13 -0.10 -0.02 -0.08 -0.04 0.97 0.74 1ykdA1 VAL 68 HG23 -0.01 0.05 0.03 -0.04 0.95 0.99 1ykdA1 HIS 69 H 0.17 0.49 -0.15 -0.55 8.41 8.37 1ykdA1 HIS 69 HA 0.03 -0.00 0.40 -0.75 4.63 4.30 1ykdA1 HIS 69 HB2 0.01 0.14 0.21 -0.04 3.26 3.58 1ykdA1 HIS 69 HB3 0.02 -0.03 0.02 -0.04 3.20 3.16 1ykdA1 HIS 69 HD2 0.02 -0.02 0.03 -0.04 6.97 6.96 1ykdA1 HIS 69 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.67 1ykdA1 GLN 70 H 0.09 0.41 -0.29 -0.55 8.47 8.13 1ykdA1 GLN 70 HA 0.06 0.05 0.55 -0.75 4.36 4.26 1ykdA1 GLN 70 HB2 0.04 0.11 0.17 -0.04 2.15 2.44 1ykdA1 GLN 70 HB3 0.03 -0.01 -0.02 -0.04 2.02 1.98 1ykdA1 GLN 70 HG2 0.02 -0.02 0.03 -0.04 2.40 2.40 1ykdA1 GLN 70 HG3 0.04 -0.02 0.04 -0.04 2.39 2.41 1ykdA1 GLN 70 HE21 0.03 -0.10 -0.10 -0.04 6.97 6.76 1ykdA1 GLN 70 HE22 0.06 0.29 0.06 -0.04 7.69 8.06 1ykdA1 THR 71 H 0.03 0.42 -0.21 -0.55 8.28 7.97 1ykdA1 THR 71 HA -0.01 0.04 0.56 -0.75 4.39 4.23 1ykdA1 THR 71 HB 0.03 0.18 0.25 -0.04 4.32 4.75 1ykdA1 THR 71 HG23 0.10 -0.03 -0.09 -0.04 1.22 1.16 1ykdA1 LEU 72 H 0.02 0.53 -0.08 -0.55 8.37 8.28 1ykdA1 LEU 72 HA 0.03 -0.03 0.49 -0.75 4.35 4.09 1ykdA1 LEU 72 HB2 0.00 0.19 0.17 -0.04 1.64 1.96 1ykdA1 LEU 72 HB3 0.03 -0.05 0.03 -0.04 1.64 1.61 1ykdA1 LEU 72 HG -0.03 0.11 0.04 -0.04 1.64 1.72 1ykdA1 LEU 72 HD13 -0.13 -0.01 -0.01 -0.04 0.93 0.73 1ykdA1 LEU 72 HD23 0.04 -0.02 0.02 -0.04 0.89 0.88 1ykdA1 SER 73 H 0.05 0.35 -0.28 -0.55 8.46 8.03 1ykdA1 SER 73 HA 0.09 0.02 0.41 -0.75 4.49 4.26 1ykdA1 SER 73 HB2 0.07 -0.05 0.10 -0.04 3.95 4.02 1ykdA1 SER 73 HB3 0.07 0.08 0.19 -0.04 3.93 4.22 1ykdA1 MET 74 H 0.01 0.33 -0.31 -0.55 8.47 7.94 1ykdA1 MET 74 HA -0.04 0.11 0.47 -0.75 4.52 4.30 1ykdA1 MET 74 HB2 -0.05 -0.05 0.11 -0.04 2.15 2.12 1ykdA1 MET 74 HB3 -0.03 0.10 0.14 -0.04 2.03 2.20 1ykdA1 MET 74 HG2 -0.13 0.14 -0.03 -0.04 2.63 2.56 1ykdA1 MET 74 HG3 -0.16 -0.06 -0.06 -0.04 2.56 2.24 1ykdA1 MET 74 HE3 -0.03 -0.01 0.01 -0.04 2.10 2.03 1ykdA1 LEU 75 H 0.01 0.18 -0.36 -0.55 8.37 7.65 1ykdA1 LEU 75 HA -0.12 0.16 0.97 -0.75 4.35 4.60 1ykdA1 LEU 75 HB2 -0.12 0.05 0.06 -0.04 1.64 1.59 1ykdA1 LEU 75 HB3 -0.28 -0.16 -0.01 -0.04 1.64 1.15 1ykdA1 LEU 75 HG -0.32 0.14 -0.13 -0.04 1.64 1.29 1ykdA1 LEU 75 HD13 -0.71 -0.03 -0.05 -0.04 0.93 0.11 1ykdA1 LEU 75 HD23 -1.08 0.04 -0.09 -0.04 0.89 -0.28 1ykdA1 ASP 76 H 0.11 0.65 0.20 -0.55 8.40 8.81 1ykdA1 ASP 76 HA 0.10 -0.10 0.45 -0.75 4.63 4.32 1ykdA1 ASP 76 HB2 0.08 0.35 0.22 -0.04 2.71 3.31 1ykdA1 ASP 76 HB3 0.05 0.00 -0.02 -0.04 2.70 2.69 1ykdA1 SER 77 H 0.06 0.06 0.23 -0.55 8.46 8.26 1ykdA1 SER 77 HA -0.01 -0.05 0.37 -0.75 4.49 4.05 1ykdA1 SER 77 HB2 -0.13 0.21 -0.27 -0.04 3.95 3.73 1ykdA1 SER 77 HB3 -0.15 0.02 0.18 -0.04 3.93 3.93 1ykdA1 HIS 78 H 0.20 0.24 -0.30 -0.55 8.41 8.00 1ykdA1 HIS 78 HA 0.02 0.22 0.63 -0.75 4.63 4.75 1ykdA1 HIS 78 HB2 0.34 0.13 -0.08 -0.04 3.26 3.62 1ykdA1 HIS 78 HB3 -0.00 -0.06 0.05 -0.04 3.20 3.15 1ykdA1 HIS 78 HD2 0.01 -0.07 -0.02 -0.04 6.97 6.86 1ykdA1 HIS 78 HE1 0.06 0.11 0.01 -0.04 7.75 7.89 1ykdA1 GLY 79 H 0.12 0.02 -0.03 -0.55 8.43 7.99 1ykdA1 GLY 79 HA2 0.06 -0.02 0.32 -0.51 4.01 3.86 1ykdA1 GLY 79 HA3 0.01 0.16 0.31 -0.51 4.01 3.98 1ykdA1 PHE 80 H 0.30 0.14 0.02 -0.55 8.34 8.24 1ykdA1 PHE 80 HA 0.02 0.13 0.29 -0.75 4.62 4.30 1ykdA1 PHE 80 HB2 -0.01 0.00 0.12 -0.04 3.15 3.22 1ykdA1 PHE 80 HB3 -0.03 0.02 -0.02 -0.04 3.06 2.99 1ykdA1 PHE 80 HD2 -0.00 -0.04 0.02 -0.04 7.28 7.21 1ykdA1 PHE 80 HE2 -0.09 0.08 0.05 -0.04 7.38 7.39 1ykdA1 PHE 80 HZ -0.11 0.05 0.05 -0.04 7.32 7.27 1ykdA1 GLU 81 H 0.15 0.07 -0.13 -0.55 8.60 8.14 1ykdA1 GLU 81 HA 0.14 0.10 0.47 -0.75 4.29 4.24 1ykdA1 GLU 81 HB2 0.09 -0.04 0.06 -0.04 2.09 2.16 1ykdA1 GLU 81 HB3 0.10 0.07 0.00 -0.04 1.99 2.12 1ykdA1 GLU 81 HG2 0.16 0.04 0.04 -0.04 2.34 2.54 1ykdA1 GLU 81 HG3 0.14 -0.06 0.05 -0.04 2.34 2.43 1ykdA1 ASN 82 H 0.05 0.14 -0.23 -0.55 8.53 7.93 1ykdA1 ASN 82 HA 0.03 0.06 0.52 -0.75 4.76 4.62 1ykdA1 ASN 82 HB2 -0.00 0.18 0.17 -0.04 2.88 3.19 1ykdA1 ASN 82 HB3 -0.00 0.02 0.02 -0.04 2.79 2.79 1ykdA1 ASN 82 HD21 0.02 0.01 0.02 -0.04 7.03 7.03 1ykdA1 ASN 82 HD22 0.01 0.05 0.05 -0.04 7.74 7.81 1ykdA1 ILE 83 H -0.06 0.50 0.06 -0.55 8.25 8.20 1ykdA1 ILE 83 HA -0.07 0.04 0.44 -0.75 4.18 3.83 1ykdA1 ILE 83 HB -0.28 -0.01 0.16 -0.04 1.89 1.72 1ykdA1 ILE 83 HG12 -0.18 -0.03 0.05 -0.04 1.49 1.28 1ykdA1 ILE 83 HG13 -0.17 0.05 0.09 -0.04 1.21 1.13 1ykdA1 ILE 83 HG23 -0.17 -0.00 -0.11 -0.04 0.93 0.60 1ykdA1 ILE 83 HD13 -0.62 -0.01 -0.07 -0.04 0.88 0.14 1ykdA1 LEU 84 H 0.03 0.64 -0.12 -0.55 8.37 8.38 1ykdA1 LEU 84 HA 0.03 0.03 0.44 -0.75 4.35 4.10 1ykdA1 LEU 84 HB2 0.09 0.09 0.16 -0.04 1.64 1.94 1ykdA1 LEU 84 HB3 0.07 -0.04 0.03 -0.04 1.64 1.65 1ykdA1 LEU 84 HG 0.19 0.07 0.10 -0.04 1.64 1.96 1ykdA1 LEU 84 HD13 0.11 -0.02 -0.03 -0.04 0.93 0.95 1ykdA1 LEU 84 HD23 0.09 -0.01 0.02 -0.04 0.89 0.96 1ykdA1 GLN 85 H 0.04 0.48 -0.10 -0.55 8.47 8.35 1ykdA1 GLN 85 HA 0.03 0.03 0.49 -0.75 4.36 4.16 1ykdA1 GLN 85 HB2 0.07 0.07 0.17 -0.04 2.15 2.42 1ykdA1 GLN 85 HB3 0.04 0.02 0.15 -0.04 2.02 2.19 1ykdA1 GLN 85 HG2 0.03 -0.02 -0.05 -0.04 2.40 2.31 1ykdA1 GLN 85 HG3 0.04 -0.02 0.09 -0.04 2.39 2.46 1ykdA1 GLN 85 HE21 0.13 -0.05 0.05 -0.04 6.97 7.06 1ykdA1 GLN 85 HE22 0.07 0.32 0.13 -0.04 7.69 8.17 1ykdA1 GLU 86 H 0.01 0.69 -0.04 -0.55 8.60 8.71 1ykdA1 GLU 86 HA 0.00 0.02 0.48 -0.75 4.29 4.03 1ykdA1 GLU 86 HB2 -0.01 0.14 0.17 -0.04 2.09 2.35 1ykdA1 GLU 86 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.94 1ykdA1 GLU 86 HG2 0.00 -0.04 0.06 -0.04 2.34 2.31 1ykdA1 GLU 86 HG3 0.00 0.07 0.12 -0.04 2.34 2.50 1ykdA1 MET 87 H -0.00 0.48 -0.21 -0.55 8.47 8.18 1ykdA1 MET 87 HA -0.00 0.03 0.48 -0.75 4.52 4.27 1ykdA1 MET 87 HB2 -0.01 0.11 0.15 -0.04 2.15 2.36 1ykdA1 MET 87 HB3 0.01 0.07 0.13 -0.04 2.03 2.20 1ykdA1 MET 87 HG2 0.00 0.01 -0.01 -0.04 2.63 2.60 1ykdA1 MET 87 HG3 0.01 -0.04 -0.12 -0.04 2.56 2.37 1ykdA1 MET 87 HE3 -0.01 0.01 0.00 -0.04 2.10 2.07 1ykdA1 LEU 88 H 0.01 0.51 -0.11 -0.55 8.37 8.23 1ykdA1 LEU 88 HA 0.00 -0.00 0.50 -0.75 4.35 4.10 1ykdA1 LEU 88 HB2 0.01 0.22 0.21 -0.04 1.64 2.04 1ykdA1 LEU 88 HB3 -0.00 0.14 0.11 -0.04 1.64 1.85 1ykdA1 LEU 88 HG -0.03 -0.06 -0.07 -0.04 1.64 1.44 1ykdA1 LEU 88 HD13 -0.00 -0.02 0.06 -0.04 0.93 0.93 1ykdA1 LEU 88 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 1ykdA1 GLN 89 H -0.00 0.51 -0.27 -0.55 8.47 8.16 1ykdA1 GLN 89 HA -0.03 -0.03 0.41 -0.75 4.36 3.96 1ykdA1 GLN 89 HB2 -0.01 0.06 0.13 -0.04 2.15 2.29 1ykdA1 GLN 89 HB3 -0.01 0.18 0.21 -0.04 2.02 2.36 1ykdA1 GLN 89 HG2 -0.01 0.02 -0.00 -0.04 2.40 2.36 1ykdA1 GLN 89 HG3 -0.02 -0.04 -0.16 -0.04 2.39 2.13 1ykdA1 GLN 89 HE21 -0.03 -0.06 -0.06 -0.04 6.97 6.78 1ykdA1 GLN 89 HE22 -0.03 -0.00 -0.02 -0.04 7.69 7.60 1ykdA1 SER 90 H -0.01 0.50 -0.11 -0.55 8.46 8.29 1ykdA1 SER 90 HA -0.01 0.02 0.45 -0.75 4.49 4.20 1ykdA1 SER 90 HB2 0.00 0.08 0.18 -0.04 3.95 4.17 1ykdA1 SER 90 HB3 0.01 -0.04 0.06 -0.04 3.93 3.91 1ykdA1 ILE 91 H 0.00 0.61 -0.13 -0.55 8.25 8.18 1ykdA1 ILE 91 HA 0.03 0.03 0.45 -0.75 4.18 3.94 1ykdA1 ILE 91 HB 0.01 0.10 0.14 -0.04 1.89 2.10 1ykdA1 ILE 91 HG12 0.09 -0.04 0.02 -0.04 1.49 1.52 1ykdA1 ILE 91 HG13 0.04 0.05 0.06 -0.04 1.21 1.32 1ykdA1 ILE 91 HG23 0.09 -0.02 -0.15 -0.04 0.93 0.80 1ykdA1 ILE 91 HD13 0.03 -0.03 -0.15 -0.04 0.88 0.69 1ykdA1 THR 92 H -0.03 0.54 -0.22 -0.55 8.28 8.02 1ykdA1 THR 92 HA -0.08 -0.02 0.37 -0.75 4.39 3.90 1ykdA1 THR 92 HB -0.05 0.12 0.11 -0.04 4.32 4.46 1ykdA1 THR 92 HG23 -0.07 -0.03 -0.20 -0.04 1.22 0.89 1ykdA1 LEU 93 H -0.05 0.59 -0.14 -0.55 8.37 8.22 1ykdA1 LEU 93 HA -0.05 -0.00 0.41 -0.75 4.35 3.95 1ykdA1 LEU 93 HB2 -0.03 0.02 0.12 -0.04 1.64 1.71 1ykdA1 LEU 93 HB3 -0.03 0.14 0.18 -0.04 1.64 1.89 1ykdA1 LEU 93 HG -0.02 -0.02 -0.20 -0.04 1.64 1.37 1ykdA1 LEU 93 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 1ykdA1 LEU 93 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.84 1ykdA1 LYS 94 H -0.07 0.50 -0.21 -0.55 8.42 8.08 1ykdA1 LYS 94 HA -0.04 0.02 0.40 -0.75 4.32 3.95 1ykdA1 LYS 94 HB2 0.02 0.02 0.10 -0.04 1.87 1.97 1ykdA1 LYS 94 HB3 -0.03 0.09 0.14 -0.04 1.79 1.95 1ykdA1 LYS 94 HG2 0.23 -0.01 -0.02 -0.04 1.46 1.62 1ykdA1 LYS 94 HG3 0.19 -0.01 -0.17 -0.04 1.46 1.43 1ykdA1 LYS 94 HD2 0.06 -0.06 0.11 -0.04 1.69 1.75 1ykdA1 LYS 94 HD3 0.05 0.01 0.03 -0.04 1.68 1.73 1ykdA1 LYS 94 HE2 0.11 0.00 -0.01 -0.04 2.99 3.05 1ykdA1 LYS 94 HE3 0.19 -0.00 -0.01 -0.04 2.99 3.13 1ykdA1 THR 95 H -0.36 0.53 -0.22 -0.55 8.28 7.68 1ykdA1 THR 95 HA -1.16 0.02 0.43 -0.75 4.39 2.92 1ykdA1 THR 95 HB -0.23 0.10 0.15 -0.04 4.32 4.29 1ykdA1 THR 95 HG23 -0.02 -0.03 -0.11 -0.04 1.22 1.02 1ykdA1 GLY 96 H -0.14 0.65 -0.08 -0.55 8.43 8.32 1ykdA1 GLY 96 HA2 -0.02 -0.08 0.36 -0.51 4.01 3.77 1ykdA1 GLY 96 HA3 -0.04 0.10 0.22 -0.51 4.01 3.78 1ykdA1 GLU 97 H -0.06 0.49 -0.22 -0.55 8.60 8.27 1ykdA1 GLU 97 HA 0.01 0.07 0.38 -0.75 4.29 3.99 1ykdA1 GLU 97 HB2 -0.01 0.06 0.18 -0.04 2.09 2.28 1ykdA1 GLU 97 HB3 0.02 -0.04 -0.02 -0.04 1.99 1.91 1ykdA1 GLU 97 HG2 0.01 -0.02 0.03 -0.04 2.34 2.31 1ykdA1 GLU 97 HG3 -0.01 0.11 0.06 -0.04 2.34 2.46 1ykdA1 LEU 98 H -0.02 0.48 -0.17 -0.55 8.37 8.11 1ykdA1 LEU 98 HA 0.07 0.05 0.38 -0.75 4.35 4.09 1ykdA1 LEU 98 HB2 0.10 0.23 0.17 -0.04 1.64 2.10 1ykdA1 LEU 98 HB3 0.18 -0.03 -0.05 -0.04 1.64 1.71 1ykdA1 LEU 98 HG 0.12 -0.04 0.05 -0.04 1.64 1.74 1ykdA1 LEU 98 HD13 0.09 0.00 -0.02 -0.04 0.93 0.97 1ykdA1 LEU 98 HD23 0.32 -0.01 -0.02 -0.04 0.89 1.14 1ykdA1 LEU 99 H 0.04 0.45 -0.20 -0.55 8.37 8.11 1ykdA1 LEU 99 HA 0.13 0.06 0.65 -0.75 4.35 4.44 1ykdA1 LEU 99 HB2 0.07 0.17 0.06 -0.04 1.64 1.89 1ykdA1 LEU 99 HB3 0.19 -0.12 -0.00 -0.04 1.64 1.67 1ykdA1 LEU 99 HG 0.15 -0.08 0.04 -0.04 1.64 1.71 1ykdA1 LEU 99 HD13 0.16 0.00 -0.17 -0.04 0.93 0.88 1ykdA1 LEU 99 HD23 0.06 -0.01 -0.09 -0.04 0.89 0.80 1ykdA1 GLY 100 H 0.07 0.32 -0.49 -0.55 8.43 7.79 1ykdA1 GLY 100 HA2 0.04 0.13 0.26 -0.51 4.01 3.93 1ykdA1 GLY 100 HA3 0.04 0.01 0.40 -0.51 4.01 3.94 1ykdA1 ALA 101 H 0.13 0.45 -0.04 -0.55 8.40 8.39 1ykdA1 ALA 101 HA 0.25 0.12 0.55 -0.75 4.34 4.51 1ykdA1 ALA 101 HB3 0.18 -0.03 -0.07 -0.04 1.41 1.45 1ykdA1 ASP 102 H 0.15 0.57 0.32 -0.55 8.40 8.89 1ykdA1 ASP 102 HA 0.07 0.07 0.48 -0.75 4.63 4.49 1ykdA1 ASP 102 HB2 0.11 0.12 0.15 -0.04 2.71 3.06 1ykdA1 ASP 102 HB3 0.23 -0.08 0.08 -0.04 2.70 2.89 1ykdA1 ARG 103 H 0.11 0.36 0.09 -0.55 8.46 8.46 1ykdA1 ARG 103 HA -0.03 0.16 0.66 -0.75 4.34 4.38 1ykdA1 ARG 103 HB2 -0.10 -0.08 -0.04 -0.04 1.90 1.64 1ykdA1 ARG 103 HB3 -0.16 -0.03 -0.03 -0.04 1.80 1.54 1ykdA1 ARG 103 HG2 -0.11 0.10 -0.01 -0.04 1.67 1.62 1ykdA1 ARG 103 HG3 -0.08 -0.03 -0.43 -0.04 1.67 1.09 1ykdA1 ARG 103 HD2 -1.12 -0.09 -0.14 -0.04 3.22 1.83 1ykdA1 ARG 103 HD3 -0.34 0.21 -0.16 -0.04 3.22 2.89 1ykdA1 THR 104 H -0.07 0.22 0.17 -0.55 8.28 8.05 1ykdA1 THR 104 HA -0.08 0.27 1.02 -0.75 4.39 4.85 1ykdA1 THR 104 HB -0.07 -0.01 -0.01 -0.04 4.32 4.19 1ykdA1 THR 104 HG23 -0.08 0.01 -0.14 -0.04 1.22 0.96 1ykdA1 THR 105 H -0.12 0.63 0.35 -0.55 8.28 8.59 1ykdA1 THR 105 HA -0.20 0.26 1.01 -0.75 4.39 4.70 1ykdA1 THR 105 HB -0.20 -0.04 0.13 -0.04 4.32 4.17 1ykdA1 THR 105 HG23 -0.81 0.01 -0.10 -0.04 1.22 0.28 1ykdA1 ILE 106 H -0.24 0.63 0.36 -0.55 8.25 8.45 1ykdA1 ILE 106 HA -0.12 0.26 1.06 -0.75 4.18 4.63 1ykdA1 ILE 106 HB -0.15 -0.12 0.22 -0.04 1.89 1.80 1ykdA1 ILE 106 HG12 -0.04 0.05 -0.06 -0.04 1.49 1.39 1ykdA1 ILE 106 HG13 -0.08 -0.04 -0.18 -0.04 1.21 0.87 1ykdA1 ILE 106 HG23 -0.09 0.00 -0.15 -0.04 0.93 0.66 1ykdA1 ILE 106 HD13 -0.02 0.01 -0.06 -0.04 0.88 0.77 1ykdA1 PHE 107 H 0.02 0.78 0.31 -0.55 8.34 8.90 1ykdA1 PHE 107 HA -0.23 0.18 0.76 -0.75 4.62 4.57 1ykdA1 PHE 107 HB2 -0.08 0.01 0.14 -0.04 3.15 3.17 1ykdA1 PHE 107 HB3 -0.10 0.04 -0.13 -0.04 3.06 2.82 1ykdA1 PHE 107 HD2 -0.04 0.02 -0.33 -0.04 7.28 6.89 1ykdA1 PHE 107 HE2 0.03 0.01 -0.23 -0.04 7.38 7.16 1ykdA1 PHE 107 HZ 0.05 -0.01 -0.16 -0.04 7.32 7.16 1ykdA1 LEU 108 H -0.56 0.73 0.41 -0.55 8.37 8.40 1ykdA1 LEU 108 HA -0.15 0.22 0.92 -0.75 4.35 4.58 1ykdA1 LEU 108 HB2 -1.26 -0.01 0.05 -0.04 1.64 0.38 1ykdA1 LEU 108 HB3 -0.20 0.03 0.09 -0.04 1.64 1.52 1ykdA1 LEU 108 HG -0.65 -0.08 -0.03 -0.04 1.64 0.84 1ykdA1 LEU 108 HD13 -0.32 0.00 0.00 -0.04 0.93 0.57 1ykdA1 LEU 108 HD23 -0.14 0.05 -0.04 -0.04 0.89 0.72 1ykdA1 LEU 109 H 0.00 0.27 0.11 -0.55 8.37 8.20 1ykdA1 LEU 109 HA 0.10 0.24 0.89 -0.75 4.35 4.83 1ykdA1 LEU 109 HB2 0.01 0.02 -0.08 -0.04 1.64 1.55 1ykdA1 LEU 109 HB3 0.04 0.04 0.12 -0.04 1.64 1.80 1ykdA1 LEU 109 HG 0.06 -0.14 -0.41 -0.04 1.64 1.11 1ykdA1 LEU 109 HD13 0.03 0.04 -0.21 -0.04 0.93 0.74 1ykdA1 LEU 109 HD23 0.01 0.02 -0.06 -0.04 0.89 0.82 1ykdA1 ASP 110 H 0.34 0.67 0.24 -0.55 8.40 9.11 1ykdA1 ASP 110 HA 0.21 0.10 0.81 -0.75 4.63 5.00 1ykdA1 ASP 110 HB2 0.26 0.08 0.08 -0.04 2.71 3.09 1ykdA1 ASP 110 HB3 0.16 0.01 0.23 -0.04 2.70 3.06 1ykdA1 GLU 111 H 0.09 0.31 0.04 -0.55 8.60 8.50 1ykdA1 GLU 111 HA 0.04 0.09 0.41 -0.75 4.29 4.08 1ykdA1 GLU 111 HB2 0.02 0.06 0.07 -0.04 2.09 2.21 1ykdA1 GLU 111 HB3 0.04 0.06 0.05 -0.04 1.99 2.10 1ykdA1 GLU 111 HG2 0.05 -0.15 0.06 -0.04 2.34 2.25 1ykdA1 GLU 111 HG3 0.03 0.05 -0.13 -0.04 2.34 2.24 1ykdA1 GLU 112 H 0.05 0.03 -0.15 -0.55 8.60 7.97 1ykdA1 GLU 112 HA 0.02 0.18 0.55 -0.75 4.29 4.28 1ykdA1 GLU 112 HB2 0.03 -0.04 0.09 -0.04 2.09 2.12 1ykdA1 GLU 112 HB3 0.02 -0.01 -0.03 -0.04 1.99 1.93 1ykdA1 GLU 112 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 1ykdA1 GLU 112 HG3 0.02 0.03 0.04 -0.04 2.34 2.39 1ykdA1 LYS 113 H 0.04 0.02 -0.26 -0.55 8.42 7.66 1ykdA1 LYS 113 HA 0.02 0.23 0.71 -0.75 4.32 4.52 1ykdA1 LYS 113 HB2 0.00 -0.10 0.00 -0.04 1.87 1.73 1ykdA1 LYS 113 HB3 0.02 0.00 -0.07 -0.04 1.79 1.70 1ykdA1 LYS 113 HG2 0.01 0.02 0.02 -0.04 1.46 1.47 1ykdA1 LYS 113 HG3 0.01 0.06 0.01 -0.04 1.46 1.49 1ykdA1 LYS 113 HD2 -0.03 -0.04 -0.05 -0.04 1.69 1.54 1ykdA1 LYS 113 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.55 1ykdA1 LYS 113 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1ykdA1 LYS 113 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 1ykdA1 GLN 114 H 0.03 0.09 -0.31 -0.55 8.47 7.74 1ykdA1 GLN 114 HA 0.02 0.02 0.30 -0.75 4.36 3.95 1ykdA1 GLN 114 HB2 0.01 0.06 -0.28 -0.04 2.15 1.90 1ykdA1 GLN 114 HB3 0.00 0.00 0.26 -0.04 2.02 2.24 1ykdA1 GLN 114 HG2 -0.01 0.02 0.00 -0.04 2.40 2.37 1ykdA1 GLN 114 HG3 -0.02 -0.14 0.04 -0.04 2.39 2.23 1ykdA1 GLN 114 HE21 -0.02 0.02 -0.03 -0.04 6.97 6.90 1ykdA1 GLN 114 HE22 -0.03 -0.04 -0.07 -0.04 7.69 7.50 1ykdA1 GLU 115 H 0.09 0.38 0.05 -0.55 8.60 8.58 1ykdA1 GLU 115 HA 0.05 0.11 0.94 -0.75 4.29 4.63 1ykdA1 GLU 115 HB2 0.13 -0.12 -0.09 -0.04 2.09 1.97 1ykdA1 GLU 115 HB3 0.12 0.10 -0.08 -0.04 1.99 2.10 1ykdA1 GLU 115 HG2 0.04 0.09 -0.27 -0.04 2.34 2.16 1ykdA1 GLU 115 HG3 0.04 0.04 -0.58 -0.04 2.34 1.79 1ykdA1 LEU 116 H 0.03 0.45 0.10 -0.55 8.37 8.41 1ykdA1 LEU 116 HA 0.12 0.33 0.96 -0.75 4.35 5.00 1ykdA1 LEU 116 HB2 -0.22 -0.03 -0.01 -0.04 1.64 1.34 1ykdA1 LEU 116 HB3 -0.27 -0.03 -0.11 -0.04 1.64 1.19 1ykdA1 LEU 116 HG -0.06 -0.07 -0.19 -0.04 1.64 1.27 1ykdA1 LEU 116 HD13 -0.24 0.02 -0.26 -0.04 0.93 0.40 1ykdA1 LEU 116 HD23 -0.05 0.02 -0.27 -0.04 0.89 0.55 1ykdA1 TRP 117 H 0.06 0.59 0.32 -0.55 7.97 8.39 1ykdA1 TRP 117 HA 0.25 0.37 1.04 -0.75 4.62 5.53 1ykdA1 TRP 117 HB2 0.09 0.06 -0.02 -0.04 3.23 3.32 1ykdA1 TRP 117 HB3 0.09 -0.02 -0.16 -0.04 3.23 3.10 1ykdA1 TRP 117 HD1 0.07 0.02 -0.11 -0.04 7.22 7.16 1ykdA1 TRP 117 HE1 0.06 -0.03 -0.24 -0.04 10.20 9.95 1ykdA1 TRP 117 HE3 0.04 0.16 -0.35 -0.04 7.59 7.40 1ykdA1 TRP 117 HZ2 0.06 -0.01 -0.07 -0.04 7.44 7.39 1ykdA1 TRP 117 HZ3 0.03 0.07 -0.08 -0.04 7.13 7.12 1ykdA1 TRP 117 HH2 0.05 0.00 -0.04 -0.04 7.19 7.16 1ykdA1 SER 118 H 0.26 0.46 0.25 -0.55 8.46 8.89 1ykdA1 SER 118 HA -0.38 0.20 0.72 -0.75 4.49 4.28 1ykdA1 SER 118 HB2 -0.35 0.14 -0.10 -0.04 3.95 3.60 1ykdA1 SER 118 HB3 -0.54 -0.04 0.04 -0.04 3.93 3.35 1ykdA1 ILE 119 H -0.42 0.38 0.41 -0.55 8.25 8.07 1ykdA1 ILE 119 HA -0.00 0.10 0.75 -0.75 4.18 4.27 1ykdA1 ILE 119 HB -0.60 -0.02 0.10 -0.04 1.89 1.33 1ykdA1 ILE 119 HG12 -0.04 -0.02 -0.00 -0.04 1.49 1.39 1ykdA1 ILE 119 HG13 -0.02 0.01 -0.05 -0.04 1.21 1.11 1ykdA1 ILE 119 HG23 -0.20 0.04 -0.01 -0.04 0.93 0.72 1ykdA1 ILE 119 HD13 0.20 -0.00 0.07 -0.04 0.88 1.12 1ykdA1 VAL 120 H -0.18 0.28 0.19 -0.55 8.24 7.98 1ykdA1 VAL 120 HA -0.05 0.19 0.63 -0.75 4.13 4.14 1ykdA1 VAL 120 HB -0.10 -0.12 0.09 -0.04 2.12 1.95 1ykdA1 VAL 120 HG13 -0.06 0.02 -0.10 -0.04 0.97 0.79 1ykdA1 VAL 120 HG23 -0.05 0.02 -0.25 -0.04 0.95 0.64 1ykdA1 ALA 121 H -0.07 0.25 0.03 -0.55 8.40 8.07 1ykdA1 ALA 121 HA -0.15 0.09 0.75 -0.75 4.34 4.28 1ykdA1 ALA 121 HB3 -0.15 0.10 -0.01 -0.04 1.41 1.32 1ykdA1 ALA 122 H -0.12 0.22 0.12 -0.55 8.40 8.08 1ykdA1 ALA 122 HA -0.06 -0.00 0.34 -0.75 4.34 3.86 1ykdA1 ALA 122 HB3 -0.10 0.02 0.15 -0.04 1.41 1.44 1ykdA1 GLY 123 H -0.05 0.06 0.05 -0.55 8.43 7.95 1ykdA1 GLY 123 HA2 -0.06 0.18 0.84 -0.51 4.01 4.45 1ykdA1 GLY 123 HA3 -0.03 0.27 0.29 -0.51 4.01 4.03 1ykdA1 GLU 124 H -0.00 0.20 0.16 -0.55 8.60 8.41 1ykdA1 GLU 124 HA 0.02 0.07 0.64 -0.75 4.29 4.26 1ykdA1 GLU 124 HB2 0.04 0.04 0.12 -0.04 2.09 2.24 1ykdA1 GLU 124 HB3 0.02 0.04 0.13 -0.04 1.99 2.14 1ykdA1 GLU 124 HG2 0.02 0.02 -0.10 -0.04 2.34 2.24 1ykdA1 GLU 124 HG3 0.03 -0.08 0.09 -0.04 2.34 2.34 1ykdA1 GLY 125 H 0.01 0.17 0.19 -0.55 8.43 8.26 1ykdA1 GLY 125 HA2 0.01 0.04 0.32 -0.51 4.01 3.88 1ykdA1 GLY 125 HA3 0.01 0.10 0.46 -0.51 4.01 4.07 1ykdA1 ASP 126 H -0.00 0.18 -0.22 -0.55 8.40 7.81 1ykdA1 ASP 126 HA -0.01 -0.01 0.21 -0.75 4.63 4.06 1ykdA1 ASP 126 HB2 -0.00 0.17 0.01 -0.04 2.71 2.84 1ykdA1 ASP 126 HB3 -0.01 -0.03 0.19 -0.04 2.70 2.81 1ykdA1 ARG 127 H -0.01 0.27 -0.58 -0.55 8.46 7.60 1ykdA1 ARG 127 HA -0.00 0.10 0.69 -0.75 4.34 4.38 1ykdA1 ARG 127 HB2 0.00 0.09 -0.01 -0.04 1.90 1.94 1ykdA1 ARG 127 HB3 0.00 -0.01 -0.03 -0.04 1.80 1.72 1ykdA1 ARG 127 HG2 0.00 -0.05 0.05 -0.04 1.67 1.63 1ykdA1 ARG 127 HG3 0.00 0.15 -0.02 -0.04 1.67 1.76 1ykdA1 ARG 127 HD2 0.00 0.01 -0.03 -0.04 3.22 3.17 1ykdA1 ARG 127 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.13 1ykdA1 SER 128 H -0.00 0.14 0.06 -0.55 8.46 8.11 1ykdA1 SER 128 HA -0.02 0.01 0.20 -0.75 4.49 3.92 1ykdA1 SER 128 HB2 -0.02 0.11 0.02 -0.04 3.95 4.02 1ykdA1 SER 128 HB3 -0.03 -0.08 -0.00 -0.04 3.93 3.77 1ykdA1 LEU 129 H -0.02 0.24 0.11 -0.55 8.37 8.16 1ykdA1 LEU 129 HA 0.02 0.18 0.86 -0.75 4.35 4.66 1ykdA1 LEU 129 HB2 0.01 -0.02 -0.06 -0.04 1.64 1.53 1ykdA1 LEU 129 HB3 0.02 0.00 0.06 -0.04 1.64 1.68 1ykdA1 LEU 129 HG -0.00 -0.02 -0.09 -0.04 1.64 1.49 1ykdA1 LEU 129 HD13 0.01 0.00 -0.01 -0.04 0.93 0.90 1ykdA1 LEU 129 HD23 0.01 0.07 -0.19 -0.04 0.89 0.74 1ykdA1 GLU 130 H 0.05 0.17 0.11 -0.55 8.60 8.38 1ykdA1 GLU 130 HA 0.08 0.16 0.83 -0.75 4.29 4.61 1ykdA1 GLU 130 HB2 0.11 0.03 0.04 -0.04 2.09 2.22 1ykdA1 GLU 130 HB3 0.09 -0.03 0.14 -0.04 1.99 2.15 1ykdA1 GLU 130 HG2 0.22 -0.03 -0.28 -0.04 2.34 2.20 1ykdA1 GLU 130 HG3 0.31 0.21 0.05 -0.04 2.34 2.87 1ykdA1 ILE 131 H 0.06 0.16 0.14 -0.55 8.25 8.06 1ykdA1 ILE 131 HA 0.14 0.17 0.78 -0.75 4.18 4.51 1ykdA1 ILE 131 HB 0.11 -0.06 0.05 -0.04 1.89 1.95 1ykdA1 ILE 131 HG12 0.09 0.04 -0.08 -0.04 1.49 1.50 1ykdA1 ILE 131 HG13 0.04 -0.01 -0.27 -0.04 1.21 0.93 1ykdA1 ILE 131 HG23 0.34 0.00 -0.19 -0.04 0.93 1.03 1ykdA1 ILE 131 HD13 -0.00 0.00 -0.09 -0.04 0.88 0.75 1ykdA1 ARG 132 H 0.19 0.27 0.12 -0.55 8.46 8.49 1ykdA1 ARG 132 HA 0.31 0.31 1.00 -0.75 4.34 5.21 1ykdA1 ARG 132 HB2 0.19 -0.02 -0.25 -0.04 1.90 1.77 1ykdA1 ARG 132 HB3 0.13 0.00 0.05 -0.04 1.80 1.95 1ykdA1 ARG 132 HG2 0.13 0.02 -0.22 -0.04 1.67 1.56 1ykdA1 ARG 132 HG3 0.23 0.01 -0.10 -0.04 1.67 1.77 1ykdA1 ARG 132 HD2 0.05 0.01 -0.08 -0.04 3.22 3.16 1ykdA1 ARG 132 HD3 0.03 -0.01 -0.11 -0.04 3.22 3.10 1ykdA1 ILE 133 H 0.15 0.66 0.30 -0.55 8.25 8.82 1ykdA1 ILE 133 HA 0.18 0.19 0.85 -0.75 4.18 4.64 1ykdA1 ILE 133 HB 0.13 0.03 0.07 -0.04 1.89 2.08 1ykdA1 ILE 133 HG12 -0.11 0.00 -0.08 -0.04 1.49 1.25 1ykdA1 ILE 133 HG13 -0.11 -0.01 -0.25 -0.04 1.21 0.80 1ykdA1 ILE 133 HG23 0.31 -0.03 -0.28 -0.04 0.93 0.89 1ykdA1 ILE 133 HD13 -0.20 -0.00 -0.13 -0.04 0.88 0.50 1ykdA1 PRO 134 HA -0.01 0.29 0.77 -0.51 4.44 4.99 1ykdA1 PRO 134 HB2 -0.13 -0.12 0.08 -0.04 2.28 2.06 1ykdA1 PRO 134 HB3 -0.04 0.13 0.16 -0.04 2.02 2.24 1ykdA1 PRO 134 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 1ykdA1 PRO 134 HG3 0.03 0.12 0.10 -0.04 2.03 2.24 1ykdA1 PRO 134 HD2 -0.04 0.03 0.22 -0.04 3.68 3.85 1ykdA1 PRO 134 HD3 0.15 0.19 0.22 -0.04 3.65 4.17 1ykdA1 ALA 135 H -0.03 0.61 0.17 -0.55 8.40 8.60 1ykdA1 ALA 135 HA -0.09 0.03 0.13 -0.75 4.34 3.65 1ykdA1 ALA 135 HB3 -0.03 0.01 -0.20 -0.04 1.41 1.15 1ykdA1 ASP 136 H -0.10 0.03 -0.47 -0.55 8.40 7.30 1ykdA1 ASP 136 HA -0.11 0.26 0.74 -0.75 4.63 4.77 1ykdA1 ASP 136 HB2 -0.07 0.02 0.07 -0.04 2.71 2.69 1ykdA1 ASP 136 HB3 -0.07 0.01 -0.03 -0.04 2.70 2.57 1ykdA1 LYS 137 H -0.24 0.45 -0.18 -0.55 8.42 7.90 1ykdA1 LYS 137 HA -0.29 0.16 0.68 -0.75 4.32 4.13 1ykdA1 LYS 137 HB2 -0.78 0.11 0.07 -0.04 1.87 1.24 1ykdA1 LYS 137 HB3 -1.62 -0.08 0.02 -0.04 1.79 0.07 1ykdA1 LYS 137 HG2 -0.26 -0.08 -0.14 -0.04 1.46 0.94 1ykdA1 LYS 137 HG3 -0.39 0.03 0.02 -0.04 1.46 1.08 1ykdA1 LYS 137 HD2 -0.32 -0.05 0.02 -0.04 1.69 1.29 1ykdA1 LYS 137 HD3 -0.21 0.06 -0.05 -0.04 1.68 1.44 1ykdA1 LYS 137 HE2 -0.08 0.00 -0.03 -0.04 2.99 2.84 1ykdA1 LYS 137 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1ykdA1 GLY 138 H -0.22 0.13 0.14 -0.55 8.43 7.94 1ykdA1 GLY 138 HA2 0.12 0.07 0.36 -0.51 4.01 4.06 1ykdA1 GLY 138 HA3 0.05 0.06 0.36 -0.51 4.01 3.96 1ykdA1 ILE 139 H 0.16 0.15 0.11 -0.55 8.25 8.12 1ykdA1 ILE 139 HA 0.05 0.14 0.53 -0.75 4.18 4.15 1ykdA1 ILE 139 HB 0.02 -0.03 0.04 -0.04 1.89 1.87 1ykdA1 ILE 139 HG12 0.27 -0.04 0.00 -0.04 1.49 1.68 1ykdA1 ILE 139 HG13 -0.06 0.04 -0.07 -0.04 1.21 1.08 1ykdA1 ILE 139 HG23 -0.03 0.02 -0.13 -0.04 0.93 0.76 1ykdA1 ILE 139 HD13 0.14 0.02 -0.08 -0.04 0.88 0.92 1ykdA1 ALA 140 H -0.02 0.07 -0.14 -0.55 8.40 7.76 1ykdA1 ALA 140 HA -0.07 0.06 0.28 -0.75 4.34 3.85 1ykdA1 ALA 140 HB3 -0.35 0.03 -0.05 -0.04 1.41 1.00 1ykdA1 GLY 141 H -0.13 0.29 -0.42 -0.55 8.43 7.62 1ykdA1 GLY 141 HA2 -0.12 0.12 0.33 -0.51 4.01 3.82 1ykdA1 GLY 141 HA3 -0.13 0.08 -0.19 -0.51 4.01 3.26 1ykdA1 GLU 142 H -0.01 0.30 -0.42 -0.55 8.60 7.91 1ykdA1 GLU 142 HA 0.14 0.05 0.40 -0.75 4.29 4.12 1ykdA1 GLU 142 HB2 0.08 0.03 0.07 -0.04 2.09 2.22 1ykdA1 GLU 142 HB3 0.06 0.08 0.10 -0.04 1.99 2.19 1ykdA1 GLU 142 HG2 0.19 -0.01 -0.15 -0.04 2.34 2.33 1ykdA1 GLU 142 HG3 0.23 -0.00 0.01 -0.04 2.34 2.54 1ykdA1 VAL 143 H 0.00 0.48 -0.22 -0.55 8.24 7.95 1ykdA1 VAL 143 HA 0.05 0.03 0.38 -0.75 4.13 3.84 1ykdA1 VAL 143 HB -0.02 0.05 0.01 -0.04 2.12 2.12 1ykdA1 VAL 143 HG13 -0.01 0.01 -0.36 -0.04 0.97 0.57 1ykdA1 VAL 143 HG23 -0.01 0.06 -0.09 -0.04 0.95 0.87 1ykdA1 ALA 144 H -0.05 0.51 -0.17 -0.55 8.40 8.15 1ykdA1 ALA 144 HA -0.04 -0.02 0.35 -0.75 4.34 3.88 1ykdA1 ALA 144 HB3 -0.07 0.02 0.03 -0.04 1.41 1.35 1ykdA1 THR 145 H -0.11 0.35 -0.41 -0.55 8.28 7.57 1ykdA1 THR 145 HA -0.23 0.04 0.36 -0.75 4.39 3.80 1ykdA1 THR 145 HB -0.57 0.01 0.15 -0.04 4.32 3.88 1ykdA1 THR 145 HG23 -0.76 -0.03 -0.08 -0.04 1.22 0.31 1ykdA1 PHE 146 H -0.01 0.51 0.07 -0.55 8.34 8.36 1ykdA1 PHE 146 HA -0.01 0.16 0.68 -0.75 4.62 4.70 1ykdA1 PHE 146 HB2 -0.01 0.03 0.03 -0.04 3.15 3.17 1ykdA1 PHE 146 HB3 -0.01 -0.04 0.07 -0.04 3.06 3.05 1ykdA1 PHE 146 HD2 -0.01 0.07 0.03 -0.04 7.28 7.33 1ykdA1 PHE 146 HE2 -0.01 -0.02 -0.02 -0.04 7.38 7.28 1ykdA1 PHE 146 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.22 1ykdA1 LYS 147 H 0.05 0.39 -0.11 -0.55 8.42 8.20 1ykdA1 LYS 147 HA 0.03 0.12 0.30 -0.75 4.32 4.02 1ykdA1 LYS 147 HB2 0.04 0.10 -0.27 -0.04 1.87 1.70 1ykdA1 LYS 147 HB3 0.03 -0.09 0.09 -0.04 1.79 1.78 1ykdA1 LYS 147 HG2 -0.00 -0.02 -0.07 -0.04 1.46 1.33 1ykdA1 LYS 147 HG3 -0.01 0.09 -0.37 -0.04 1.46 1.13 1ykdA1 LYS 147 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.57 1ykdA1 LYS 147 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.57 1ykdA1 LYS 147 HE2 -0.02 0.07 -0.02 -0.04 2.99 2.97 1ykdA1 LYS 147 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 1ykdA1 GLN 148 H 0.08 0.05 -0.24 -0.55 8.47 7.81 1ykdA1 GLN 148 HA 0.03 0.16 0.89 -0.75 4.36 4.69 1ykdA1 GLN 148 HB2 0.04 -0.07 -0.12 -0.04 2.15 1.96 1ykdA1 GLN 148 HB3 0.02 0.02 0.05 -0.04 2.02 2.07 1ykdA1 GLN 148 HG2 0.09 0.13 -0.23 -0.04 2.40 2.34 1ykdA1 GLN 148 HG3 0.01 -0.06 -0.05 -0.04 2.39 2.25 1ykdA1 GLN 148 HE21 0.04 -0.08 -0.02 -0.04 6.97 6.87 1ykdA1 GLN 148 HE22 0.07 0.41 -0.20 -0.04 7.69 7.93 1ykdA1 VAL 149 H 0.01 0.11 0.14 -0.55 8.24 7.95 1ykdA1 VAL 149 HA -0.03 0.25 0.83 -0.75 4.13 4.42 1ykdA1 VAL 149 HB -0.00 -0.04 0.14 -0.04 2.12 2.17 1ykdA1 VAL 149 HG13 -0.04 -0.02 -0.21 -0.04 0.97 0.67 1ykdA1 VAL 149 HG23 -0.01 -0.00 0.08 -0.04 0.95 0.98 1ykdA1 VAL 150 H -0.04 0.60 0.29 -0.55 8.24 8.54 1ykdA1 VAL 150 HA -0.00 0.17 0.83 -0.75 4.13 4.37 1ykdA1 VAL 150 HB -0.03 -0.08 0.12 -0.04 2.12 2.09 1ykdA1 VAL 150 HG13 -0.00 -0.02 -0.21 -0.04 0.97 0.69 1ykdA1 VAL 150 HG23 0.01 0.05 -0.19 -0.04 0.95 0.78 1ykdA1 ASN 151 H 0.01 0.25 0.04 -0.55 8.53 8.29 1ykdA1 ASN 151 HA 0.00 0.21 1.00 -0.75 4.76 5.22 1ykdA1 ASN 151 HB2 0.02 -0.04 -0.04 -0.04 2.88 2.77 1ykdA1 ASN 151 HB3 0.03 0.00 0.14 -0.04 2.79 2.92 1ykdA1 ASN 151 HD21 0.11 0.46 -0.15 -0.04 7.03 7.42 1ykdA1 ASN 151 HD22 0.06 -0.10 -0.16 -0.04 7.74 7.49 1ykdA1 ILE 152 H 0.01 0.61 0.25 -0.55 8.25 8.58 1ykdA1 ILE 152 HA 0.06 0.22 0.90 -0.75 4.18 4.61 1ykdA1 ILE 152 HB -0.11 -0.17 0.16 -0.04 1.89 1.73 1ykdA1 ILE 152 HG12 -0.08 -0.01 -0.23 -0.04 1.49 1.13 1ykdA1 ILE 152 HG13 -0.29 -0.08 -0.09 -0.04 1.21 0.71 1ykdA1 ILE 152 HG23 0.16 0.05 -0.12 -0.04 0.93 0.98 1ykdA1 ILE 152 HD13 0.09 0.03 -0.12 -0.04 0.88 0.83 1ykdA1 PRO 153 HA 0.12 0.03 0.59 -0.51 4.44 4.67 1ykdA1 PRO 153 HB2 0.12 0.16 0.01 -0.04 2.28 2.53 1ykdA1 PRO 153 HB3 0.09 0.04 0.08 -0.04 2.02 2.18 1ykdA1 PRO 153 HG2 0.10 0.03 -0.04 -0.04 2.03 2.08 1ykdA1 PRO 153 HG3 0.08 0.03 0.05 -0.04 2.03 2.14 1ykdA1 PRO 153 HD2 0.09 0.03 0.25 -0.04 3.68 4.00 1ykdA1 PRO 153 HD3 0.07 0.28 0.12 -0.04 3.65 4.08 1ykdA1 PHE 154 H 0.23 0.18 0.12 -0.55 8.34 8.32 1ykdA1 PHE 154 HA 0.08 0.05 0.59 -0.75 4.62 4.59 1ykdA1 PHE 154 HB2 0.00 -0.02 0.16 -0.04 3.15 3.25 1ykdA1 PHE 154 HB3 0.02 0.12 0.21 -0.04 3.06 3.36 1ykdA1 PHE 154 HD2 0.02 -0.02 -0.11 -0.04 7.28 7.12 1ykdA1 PHE 154 HE2 -0.06 -0.00 -0.02 -0.04 7.38 7.25 1ykdA1 PHE 154 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 1ykdA1 ASP 155 H -0.13 0.12 0.10 -0.55 8.40 7.94 1ykdA1 ASP 155 HA -0.54 0.09 0.56 -0.75 4.63 3.99 1ykdA1 ASP 155 HB2 -1.54 0.06 0.08 -0.04 2.71 1.27 1ykdA1 ASP 155 HB3 -0.98 0.00 0.16 -0.04 2.70 1.85 1ykdA1 PHE 156 H 0.07 0.56 0.29 -0.55 8.34 8.71 1ykdA1 PHE 156 HA 0.02 0.08 0.37 -0.75 4.62 4.33 1ykdA1 PHE 156 HB2 0.04 0.04 -0.23 -0.04 3.15 2.97 1ykdA1 PHE 156 HB3 0.01 0.17 0.04 -0.04 3.06 3.24 1ykdA1 PHE 156 HD2 0.11 0.08 -0.04 -0.04 7.28 7.40 1ykdA1 PHE 156 HE2 0.10 -0.03 -0.12 -0.04 7.38 7.29 1ykdA1 PHE 156 HZ 0.09 -0.11 -0.04 -0.04 7.32 7.21 1ykdA1 TYR 157 H -0.04 0.08 -0.20 -0.55 8.29 7.58 1ykdA1 TYR 157 HA -0.38 0.07 0.40 -0.75 4.56 3.90 1ykdA1 TYR 157 HB2 -0.30 -0.03 0.03 -0.04 3.06 2.71 1ykdA1 TYR 157 HB3 -0.17 0.04 0.01 -0.04 2.98 2.82 1ykdA1 TYR 157 HD2 -0.29 -0.05 -0.08 -0.04 7.15 6.69 1ykdA1 TYR 157 HE2 -0.12 -0.01 -0.02 -0.04 6.85 6.65 1ykdA1 HIS 158 H -0.11 0.36 -0.33 -0.55 8.41 7.79 1ykdA1 HIS 158 HA -0.02 0.11 0.66 -0.75 4.63 4.63 1ykdA1 HIS 158 HB2 -0.01 0.13 0.10 -0.04 3.26 3.44 1ykdA1 HIS 158 HB3 -0.00 -0.02 0.11 -0.04 3.20 3.25 1ykdA1 HIS 158 HD2 -0.01 0.06 -0.20 -0.04 6.97 6.78 1ykdA1 HIS 158 HE1 -0.01 0.01 -0.00 -0.04 7.75 7.69 1ykdA1 ASP 159 H 0.05 0.34 -0.25 -0.55 8.40 7.99 1ykdA1 ASP 159 HA 0.06 0.15 0.70 -0.75 4.63 4.78 1ykdA1 ASP 159 HB2 0.15 0.08 0.11 -0.04 2.71 3.01 1ykdA1 ASP 159 HB3 0.12 0.02 0.16 -0.04 2.70 2.96 1ykdA1 PRO 160 HA -0.04 0.13 0.45 -0.51 4.44 4.47 1ykdA1 PRO 160 HB2 -0.00 0.01 0.02 -0.04 2.28 2.27 1ykdA1 PRO 160 HB3 -0.01 0.07 0.11 -0.04 2.02 2.16 1ykdA1 PRO 160 HG2 0.02 -0.01 0.07 -0.04 2.03 2.07 1ykdA1 PRO 160 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 1ykdA1 PRO 160 HD2 0.03 0.07 0.26 -0.04 3.68 4.01 1ykdA1 PRO 160 HD3 0.02 0.29 0.24 -0.04 3.65 4.15 1ykdA1 ARG 161 H 0.04 0.16 -0.28 -0.55 8.46 7.83 1ykdA1 ARG 161 HA 0.04 0.11 0.54 -0.75 4.34 4.28 1ykdA1 ARG 161 HB2 0.15 0.04 -0.04 -0.04 1.90 2.01 1ykdA1 ARG 161 HB3 0.13 -0.06 0.02 -0.04 1.80 1.85 1ykdA1 ARG 161 HG2 0.05 0.04 -0.00 -0.04 1.67 1.71 1ykdA1 ARG 161 HG3 0.05 -0.01 0.01 -0.04 1.67 1.68 1ykdA1 ARG 161 HD2 0.07 -0.03 -0.04 -0.04 3.22 3.18 1ykdA1 ARG 161 HD3 0.03 0.05 -0.02 -0.04 3.22 3.24 1ykdA1 SER 162 H -0.12 0.55 -0.47 -0.55 8.46 7.87 1ykdA1 SER 162 HA -0.28 -0.02 0.54 -0.75 4.49 3.98 1ykdA1 SER 162 HB2 -1.43 -0.15 -0.00 -0.04 3.95 2.32 1ykdA1 SER 162 HB3 -0.98 0.17 0.05 -0.04 3.93 3.13 1ykdA1 ILE 163 H -0.08 0.36 -0.36 -0.55 8.25 7.62 1ykdA1 ILE 163 HA -0.19 0.09 0.27 -0.75 4.18 3.61 1ykdA1 ILE 163 HB -0.01 -0.00 0.11 -0.04 1.89 1.94 1ykdA1 ILE 163 HG12 -0.07 0.14 0.12 -0.04 1.49 1.63 1ykdA1 ILE 163 HG13 -0.04 0.02 0.08 -0.04 1.21 1.22 1ykdA1 ILE 163 HG23 -0.03 0.00 -0.09 -0.04 0.93 0.77 1ykdA1 ILE 163 HD13 -0.10 -0.00 0.00 -0.04 0.88 0.74 1ykdA1 PHE 164 H 0.13 0.17 -0.14 -0.55 8.34 7.94 1ykdA1 PHE 164 HA -0.04 0.12 0.44 -0.75 4.62 4.39 1ykdA1 PHE 164 HB2 -0.01 0.05 0.11 -0.04 3.15 3.26 1ykdA1 PHE 164 HB3 0.00 -0.06 0.11 -0.04 3.06 3.07 1ykdA1 PHE 164 HD2 0.01 -0.02 -0.07 -0.04 7.28 7.15 1ykdA1 PHE 164 HE2 0.01 0.03 -0.05 -0.04 7.38 7.33 1ykdA1 PHE 164 HZ 0.01 0.06 0.02 -0.04 7.32 7.37 1ykdA1 ALA 165 H 0.08 0.12 -0.26 -0.55 8.40 7.80 1ykdA1 ALA 165 HA -0.04 0.03 0.40 -0.75 4.34 3.97 1ykdA1 ALA 165 HB3 0.19 0.02 0.07 -0.04 1.41 1.66 1ykdA1 GLN 166 H -0.30 0.57 -0.14 -0.55 8.47 8.05 1ykdA1 GLN 166 HA -0.37 0.00 0.44 -0.75 4.36 3.68 1ykdA1 GLN 166 HB2 -0.34 0.14 0.14 -0.04 2.15 2.06 1ykdA1 GLN 166 HB3 -0.37 -0.02 0.01 -0.04 2.02 1.60 1ykdA1 GLN 166 HG2 -2.05 -0.08 0.02 -0.04 2.40 0.25 1ykdA1 GLN 166 HG3 -0.88 0.16 -0.03 -0.04 2.39 1.61 1ykdA1 GLN 166 HE21 -0.25 0.10 -0.00 -0.04 6.97 6.78 1ykdA1 GLN 166 HE22 -0.47 -0.06 -0.15 -0.04 7.69 6.98 1ykdA1 LYS 167 H -0.20 0.42 -0.15 -0.55 8.42 7.93 1ykdA1 LYS 167 HA -0.11 0.06 0.56 -0.75 4.32 4.06 1ykdA1 LYS 167 HB2 -0.23 0.12 0.19 -0.04 1.87 1.91 1ykdA1 LYS 167 HB3 -0.14 -0.02 0.03 -0.04 1.79 1.61 1ykdA1 LYS 167 HG2 -0.08 -0.02 0.05 -0.04 1.46 1.37 1ykdA1 LYS 167 HG3 -0.10 0.10 0.07 -0.04 1.46 1.49 1ykdA1 LYS 167 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.60 1ykdA1 LYS 167 HD3 -0.04 -0.00 0.01 -0.04 1.68 1.61 1ykdA1 LYS 167 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 1ykdA1 LYS 167 HE3 -0.04 0.00 -0.01 -0.04 2.99 2.90 1ykdA1 GLN 168 H -0.27 0.37 -0.14 -0.55 8.47 7.88 1ykdA1 GLN 168 HA -0.14 0.06 0.47 -0.75 4.36 4.00 1ykdA1 GLN 168 HB2 -0.12 0.07 0.13 -0.04 2.15 2.18 1ykdA1 GLN 168 HB3 -0.08 -0.05 0.06 -0.04 2.02 1.91 1ykdA1 GLN 168 HG2 -0.83 0.21 0.10 -0.04 2.40 1.84 1ykdA1 GLN 168 HG3 -0.56 -0.10 -0.04 -0.04 2.39 1.65 1ykdA1 GLN 168 HE21 -0.12 0.03 0.00 -0.04 6.97 6.84 1ykdA1 GLN 168 HE22 -0.37 -0.01 -0.07 -0.04 7.69 7.19 1ykdA1 GLU 169 H -0.04 0.51 -0.13 -0.55 8.60 8.39 1ykdA1 GLU 169 HA 0.07 -0.05 0.47 -0.75 4.29 4.02 1ykdA1 GLU 169 HB2 0.12 0.04 0.17 -0.04 2.09 2.38 1ykdA1 GLU 169 HB3 0.03 0.14 0.15 -0.04 1.99 2.27 1ykdA1 GLU 169 HG2 0.03 0.02 -0.66 -0.04 2.34 1.69 1ykdA1 GLU 169 HG3 0.04 -0.04 -0.23 -0.04 2.34 2.07 1ykdA1 LYS 170 H -0.04 0.35 -0.30 -0.55 8.42 7.88 1ykdA1 LYS 170 HA -0.00 0.01 0.38 -0.75 4.32 3.96 1ykdA1 LYS 170 HB2 -0.04 0.18 0.12 -0.04 1.87 2.09 1ykdA1 LYS 170 HB3 -0.02 -0.03 0.05 -0.04 1.79 1.75 1ykdA1 LYS 170 HG2 -0.04 0.14 0.12 -0.04 1.46 1.63 1ykdA1 LYS 170 HG3 -0.04 -0.04 0.07 -0.04 1.46 1.41 1ykdA1 LYS 170 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 1ykdA1 LYS 170 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 1ykdA1 LYS 170 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.96 1ykdA1 LYS 170 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.90 1ykdA1 ILE 171 H -0.02 0.23 -0.39 -0.55 8.25 7.53 1ykdA1 ILE 171 HA 0.00 0.10 0.67 -0.75 4.18 4.19 1ykdA1 ILE 171 HB -0.01 0.12 0.19 -0.04 1.89 2.15 1ykdA1 ILE 171 HG12 -0.01 -0.02 0.01 -0.04 1.49 1.43 1ykdA1 ILE 171 HG13 -0.02 -0.02 -0.02 -0.04 1.21 1.10 1ykdA1 ILE 171 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.82 1ykdA1 ILE 171 HD13 -0.03 -0.02 0.02 -0.04 0.88 0.81 1ykdA1 THR 172 H 0.03 0.41 0.14 -0.55 8.28 8.31 1ykdA1 THR 172 HA 0.04 0.11 0.41 -0.75 4.39 4.19 1ykdA1 THR 172 HB 0.07 -0.03 0.06 -0.04 4.32 4.38 1ykdA1 THR 172 HG23 0.04 0.04 0.01 -0.04 1.22 1.27 1ykdA1 GLY 173 H 0.05 0.70 -0.09 -0.55 8.43 8.54 1ykdA1 GLY 173 HA2 0.04 0.05 0.26 -0.51 4.01 3.85 1ykdA1 GLY 173 HA3 0.05 0.06 0.50 -0.51 4.01 4.11 1ykdA1 TYR 174 H 0.17 0.03 -0.28 -0.55 8.29 7.65 1ykdA1 TYR 174 HA 0.02 0.16 0.77 -0.75 4.56 4.76 1ykdA1 TYR 174 HB2 0.03 0.08 -0.09 -0.04 3.06 3.04 1ykdA1 TYR 174 HB3 0.04 -0.06 -0.09 -0.04 2.98 2.83 1ykdA1 TYR 174 HD2 0.05 -0.01 -0.20 -0.04 7.15 6.94 1ykdA1 TYR 174 HE2 0.05 -0.04 -0.13 -0.04 6.85 6.70 1ykdA1 ARG 175 H -0.79 0.21 0.09 -0.55 8.46 7.41 1ykdA1 ARG 175 HA -0.21 0.15 0.79 -0.75 4.34 4.32 1ykdA1 ARG 175 HB2 -0.24 0.08 -0.13 -0.04 1.90 1.57 1ykdA1 ARG 175 HB3 -0.32 -0.02 0.08 -0.04 1.80 1.50 1ykdA1 ARG 175 HG2 -0.58 -0.00 -0.10 -0.04 1.67 0.95 1ykdA1 ARG 175 HG3 -1.38 -0.08 -0.38 -0.04 1.67 -0.20 1ykdA1 ARG 175 HD2 -1.23 0.02 -0.17 -0.04 3.22 1.80 1ykdA1 ARG 175 HD3 -0.51 0.05 -0.06 -0.04 3.22 2.67 1ykdA1 THR 176 H -0.09 0.23 0.05 -0.55 8.28 7.92 1ykdA1 THR 176 HA 0.00 0.11 0.79 -0.75 4.39 4.54 1ykdA1 THR 176 HB 0.44 -0.00 0.08 -0.04 4.32 4.80 1ykdA1 THR 176 HG23 0.08 -0.01 -0.19 -0.04 1.22 1.06 1ykdA1 TYR 177 H 0.15 0.17 0.19 -0.55 8.29 8.25 1ykdA1 TYR 177 HA -0.12 0.07 0.89 -0.75 4.56 4.63 1ykdA1 TYR 177 HB2 0.06 0.02 0.12 -0.04 3.06 3.22 1ykdA1 TYR 177 HB3 0.17 0.00 0.05 -0.04 2.98 3.15 1ykdA1 TYR 177 HD2 -0.11 -0.00 0.01 -0.04 7.15 7.00 1ykdA1 TYR 177 HE2 -0.10 0.01 -0.07 -0.04 6.85 6.65 1ykdA1 THR 178 H 0.20 0.07 0.27 -0.55 8.28 8.26 1ykdA1 THR 178 HA 0.12 0.36 0.68 -0.75 4.39 4.79 1ykdA1 THR 178 HB 0.14 0.10 0.21 -0.04 4.32 4.73 1ykdA1 THR 178 HG23 0.17 0.02 -0.14 -0.04 1.22 1.22 1ykdA1 MET 179 H 0.14 0.59 0.32 -0.55 8.47 8.98 1ykdA1 MET 179 HA 0.12 0.28 0.94 -0.75 4.52 5.11 1ykdA1 MET 179 HB2 -0.23 -0.00 -0.29 -0.04 2.15 1.58 1ykdA1 MET 179 HB3 -0.25 -0.05 -0.03 -0.04 2.03 1.66 1ykdA1 MET 179 HG2 -0.14 0.02 -0.33 -0.04 2.63 2.14 1ykdA1 MET 179 HG3 -0.11 0.06 -0.09 -0.04 2.56 2.38 1ykdA1 MET 179 HE3 -0.26 -0.01 -0.12 -0.04 2.10 1.67 1ykdA1 LEU 180 H -0.39 0.63 0.31 -0.55 8.37 8.37 1ykdA1 LEU 180 HA -0.15 0.25 0.86 -0.75 4.35 4.56 1ykdA1 LEU 180 HB2 -0.42 -0.04 0.01 -0.04 1.64 1.15 1ykdA1 LEU 180 HB3 -0.81 -0.04 0.15 -0.04 1.64 0.90 1ykdA1 LEU 180 HG -0.29 0.02 -0.28 -0.04 1.64 1.05 1ykdA1 LEU 180 HD13 -0.08 0.03 -0.10 -0.04 0.93 0.74 1ykdA1 LEU 180 HD23 -0.17 -0.01 -0.13 -0.04 0.89 0.53 1ykdA1 ALA 181 H -0.12 0.72 0.27 -0.55 8.40 8.72 1ykdA1 ALA 181 HA -0.16 0.33 1.17 -0.75 4.34 4.93 1ykdA1 ALA 181 HB3 -0.06 -0.03 -0.01 -0.04 1.41 1.27 1ykdA1 LEU 182 H -0.17 0.70 0.35 -0.55 8.37 8.71 1ykdA1 LEU 182 HA -0.09 0.17 0.89 -0.75 4.35 4.56 1ykdA1 LEU 182 HB2 -0.44 -0.08 0.01 -0.04 1.64 1.10 1ykdA1 LEU 182 HB3 -0.16 0.12 -0.04 -0.04 1.64 1.52 1ykdA1 LEU 182 HG -0.26 -0.08 -0.58 -0.04 1.64 0.69 1ykdA1 LEU 182 HD13 -0.84 0.02 -0.14 -0.04 0.93 -0.07 1ykdA1 LEU 182 HD23 -0.16 -0.00 -0.06 -0.04 0.89 0.62 1ykdA1 PRO 183 HA 0.01 0.16 0.83 -0.51 4.44 4.93 1ykdA1 PRO 183 HB2 0.02 0.05 -0.15 -0.04 2.28 2.17 1ykdA1 PRO 183 HB3 0.01 0.08 -0.05 -0.04 2.02 2.01 1ykdA1 PRO 183 HG2 0.03 0.01 -0.02 -0.04 2.03 2.01 1ykdA1 PRO 183 HG3 0.02 0.13 -0.46 -0.04 2.03 1.68 1ykdA1 PRO 183 HD2 -0.00 0.04 0.11 -0.04 3.68 3.78 1ykdA1 PRO 183 HD3 -0.01 0.24 -0.27 -0.04 3.65 3.57 1ykdA1 LEU 184 H 0.04 0.64 0.29 -0.55 8.37 8.79 1ykdA1 LEU 184 HA 0.10 0.14 0.77 -0.75 4.35 4.60 1ykdA1 LEU 184 HB2 0.09 0.00 0.00 -0.04 1.64 1.69 1ykdA1 LEU 184 HB3 0.05 -0.14 0.07 -0.04 1.64 1.57 1ykdA1 LEU 184 HG 0.06 0.04 -0.04 -0.04 1.64 1.67 1ykdA1 LEU 184 HD13 0.23 0.01 -0.03 -0.04 0.93 1.10 1ykdA1 LEU 184 HD23 0.06 -0.01 -0.14 -0.04 0.89 0.76 1ykdA1 LEU 185 H 0.04 0.24 0.10 -0.55 8.37 8.20 1ykdA1 LEU 185 HA 0.02 0.26 0.94 -0.75 4.35 4.81 1ykdA1 LEU 185 HB2 0.02 0.01 -0.01 -0.04 1.64 1.62 1ykdA1 LEU 185 HB3 0.02 -0.02 -0.07 -0.04 1.64 1.53 1ykdA1 LEU 185 HG 0.03 -0.10 -0.44 -0.04 1.64 1.10 1ykdA1 LEU 185 HD13 0.02 0.03 -0.05 -0.04 0.93 0.90 1ykdA1 LEU 185 HD23 0.02 0.05 -0.26 -0.04 0.89 0.65 1ykdA1 SER 186 H 0.01 0.44 0.17 -0.55 8.46 8.53 1ykdA1 SER 186 HA 0.01 0.16 0.62 -0.75 4.49 4.52 1ykdA1 SER 186 HB2 0.00 -0.02 0.19 -0.04 3.95 4.08 1ykdA1 SER 186 HB3 0.01 0.12 0.10 -0.04 3.93 4.11 1ykdA1 GLU 187 H 0.00 0.13 0.15 -0.55 8.60 8.34 1ykdA1 GLU 187 HA 0.00 0.17 0.46 -0.75 4.29 4.17 1ykdA1 GLU 187 HB2 0.00 -0.04 0.10 -0.04 2.09 2.11 1ykdA1 GLU 187 HB3 0.00 0.06 0.06 -0.04 1.99 2.07 1ykdA1 GLU 187 HG2 -0.00 -0.05 0.10 -0.04 2.34 2.34 1ykdA1 GLU 187 HG3 -0.00 0.03 0.04 -0.04 2.34 2.37 1ykdA1 GLN 188 H 0.00 -0.03 -0.12 -0.55 8.47 7.78 1ykdA1 GLN 188 HA 0.00 0.16 0.45 -0.75 4.36 4.22 1ykdA1 GLN 188 HB2 0.00 -0.08 -0.05 -0.04 2.15 1.98 1ykdA1 GLN 188 HB3 0.00 0.08 0.06 -0.04 2.02 2.12 1ykdA1 GLN 188 HG2 0.00 0.06 0.01 -0.04 2.40 2.44 1ykdA1 GLN 188 HG3 0.00 -0.05 0.01 -0.04 2.39 2.32 1ykdA1 GLN 188 HE21 0.00 0.04 0.04 -0.04 6.97 7.01 1ykdA1 GLN 188 HE22 0.00 -0.02 0.05 -0.04 7.69 7.68 1ykdA1 GLY 189 H 0.01 0.01 -0.49 -0.55 8.43 7.41 1ykdA1 GLY 189 HA2 0.01 0.10 0.18 -0.51 4.01 3.79 1ykdA1 GLY 189 HA3 0.01 0.22 0.72 -0.51 4.01 4.45 1ykdA1 ARG 190 H 0.01 -0.13 -0.05 -0.55 8.46 7.73 1ykdA1 ARG 190 HA 0.00 0.17 0.54 -0.75 4.34 4.30 1ykdA1 ARG 190 HB2 0.00 0.03 0.03 -0.04 1.90 1.92 1ykdA1 ARG 190 HB3 0.01 -0.15 0.04 -0.04 1.80 1.66 1ykdA1 ARG 190 HG2 0.01 0.16 -0.28 -0.04 1.67 1.51 1ykdA1 ARG 190 HG3 0.01 0.02 0.05 -0.04 1.67 1.70 1ykdA1 ARG 190 HD2 0.02 0.05 -0.03 -0.04 3.22 3.21 1ykdA1 ARG 190 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1ykdA1 LEU 191 H 0.00 0.15 0.15 -0.55 8.37 8.13 1ykdA1 LEU 191 HA 0.01 0.15 0.59 -0.75 4.35 4.35 1ykdA1 LEU 191 HB2 -0.01 0.14 0.13 -0.04 1.64 1.86 1ykdA1 LEU 191 HB3 -0.00 -0.07 0.16 -0.04 1.64 1.69 1ykdA1 LEU 191 HG 0.00 -0.08 -0.33 -0.04 1.64 1.19 1ykdA1 LEU 191 HD13 -0.00 0.05 -0.03 -0.04 0.93 0.90 1ykdA1 LEU 191 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.77 1ykdA1 VAL 192 H 0.01 0.66 0.43 -0.55 8.24 8.80 1ykdA1 VAL 192 HA 0.01 0.09 0.77 -0.75 4.13 4.25 1ykdA1 VAL 192 HB 0.02 0.05 -0.07 -0.04 2.12 2.07 1ykdA1 VAL 192 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 1ykdA1 VAL 192 HG23 0.01 0.00 -0.17 -0.04 0.95 0.75 1ykdA1 ALA 193 H 0.01 0.40 0.31 -0.55 8.40 8.59 1ykdA1 ALA 193 HA -0.02 0.14 0.54 -0.75 4.34 4.25 1ykdA1 ALA 193 HB3 -0.01 0.02 -0.07 -0.04 1.41 1.30 1ykdA1 VAL 194 H 0.04 0.61 0.29 -0.55 8.24 8.64 1ykdA1 VAL 194 HA 0.01 0.28 0.92 -0.75 4.13 4.58 1ykdA1 VAL 194 HB 0.11 -0.10 0.10 -0.04 2.12 2.19 1ykdA1 VAL 194 HG13 0.03 -0.01 -0.21 -0.04 0.97 0.74 1ykdA1 VAL 194 HG23 -0.02 0.04 -0.18 -0.04 0.95 0.75 1ykdA1 VAL 195 H -0.05 0.66 0.24 -0.55 8.24 8.55 1ykdA1 VAL 195 HA -0.05 0.26 1.08 -0.75 4.13 4.67 1ykdA1 VAL 195 HB -0.31 -0.01 0.12 -0.04 2.12 1.88 1ykdA1 VAL 195 HG13 -0.14 0.00 -0.14 -0.04 0.97 0.65 1ykdA1 VAL 195 HG23 0.15 -0.01 -0.12 -0.04 0.95 0.93 1ykdA1 GLN 196 H -0.08 0.73 0.35 -0.55 8.47 8.93 1ykdA1 GLN 196 HA -0.12 0.22 1.04 -0.75 4.36 4.75 1ykdA1 GLN 196 HB2 0.15 -0.02 -0.13 -0.04 2.15 2.11 1ykdA1 GLN 196 HB3 0.04 -0.05 0.10 -0.04 2.02 2.07 1ykdA1 GLN 196 HG2 -0.00 0.03 -0.24 -0.04 2.40 2.15 1ykdA1 GLN 196 HG3 -0.02 0.01 -0.10 -0.04 2.39 2.24 1ykdA1 GLN 196 HE21 0.08 -0.15 -0.07 -0.04 6.97 6.79 1ykdA1 GLN 196 HE22 0.00 0.04 -0.15 -0.04 7.69 7.54 1ykdA1 LEU 197 H -0.27 0.78 0.35 -0.55 8.37 8.69 1ykdA1 LEU 197 HA -0.12 0.23 1.05 -0.75 4.35 4.76 1ykdA1 LEU 197 HB2 -0.78 -0.06 0.17 -0.04 1.64 0.93 1ykdA1 LEU 197 HB3 -0.36 0.04 -0.02 -0.04 1.64 1.26 1ykdA1 LEU 197 HG -0.23 -0.07 -0.24 -0.04 1.64 1.06 1ykdA1 LEU 197 HD13 -0.42 0.04 -0.09 -0.04 0.93 0.42 1ykdA1 LEU 197 HD23 -0.10 0.01 -0.13 -0.04 0.89 0.63 1ykdA1 LEU 198 H 0.07 0.81 0.34 -0.55 8.37 9.04 1ykdA1 LEU 198 HA 0.20 0.19 1.09 -0.75 4.35 5.08 1ykdA1 LEU 198 HB2 0.18 -0.02 0.07 -0.04 1.64 1.83 1ykdA1 LEU 198 HB3 0.28 -0.02 0.04 -0.04 1.64 1.90 1ykdA1 LEU 198 HG 0.03 0.04 -0.31 -0.04 1.64 1.36 1ykdA1 LEU 198 HD13 0.11 -0.01 -0.15 -0.04 0.93 0.84 1ykdA1 LEU 198 HD23 0.06 0.01 -0.20 -0.04 0.89 0.72 1ykdA1 ASN 199 H 0.30 0.55 0.24 -0.55 8.53 9.07 1ykdA1 ASN 199 HA 0.11 -0.11 0.48 -0.75 4.76 4.49 1ykdA1 ASN 199 HB2 0.23 0.05 -0.19 -0.04 2.88 2.93 1ykdA1 ASN 199 HB3 0.12 0.13 0.08 -0.04 2.79 3.07 1ykdA1 ASN 199 HD21 -0.10 0.48 0.32 -0.04 7.03 7.68 1ykdA1 ASN 199 HD22 0.18 0.01 -0.01 -0.04 7.74 7.87 1ykdA1 LYS 200 H -0.42 -0.07 0.05 -0.55 8.42 7.43 1ykdA1 LYS 200 HA -0.42 0.33 0.47 -0.75 4.32 3.94 1ykdA1 LYS 200 HB2 -1.77 -0.11 -0.11 -0.04 1.87 -0.16 1ykdA1 LYS 200 HB3 -0.50 -0.10 0.06 -0.04 1.79 1.21 1ykdA1 LYS 200 HG2 -0.29 0.03 -0.19 -0.04 1.46 0.97 1ykdA1 LYS 200 HG3 -0.25 0.20 -0.14 -0.04 1.46 1.23 1ykdA1 LYS 200 HD2 -0.23 0.22 0.04 -0.04 1.69 1.68 1ykdA1 LYS 200 HD3 -0.43 -0.22 -0.11 -0.04 1.68 0.88 1ykdA1 LYS 200 HE2 -0.08 -0.05 -0.03 -0.04 2.99 2.79 1ykdA1 LYS 200 HE3 -0.06 0.11 0.00 -0.04 2.99 3.00 1ykdA1 LEU 201 H -0.10 0.66 0.37 -0.55 8.37 8.75 1ykdA1 LEU 201 HA -0.08 0.07 0.85 -0.75 4.35 4.44 1ykdA1 LEU 201 HB2 -0.02 0.01 0.01 -0.04 1.64 1.60 1ykdA1 LEU 201 HB3 -0.03 0.13 -0.00 -0.04 1.64 1.69 1ykdA1 LEU 201 HG 0.01 0.10 -0.08 -0.04 1.64 1.63 1ykdA1 LEU 201 HD13 0.02 -0.02 -0.19 -0.04 0.93 0.70 1ykdA1 LEU 201 HD23 -0.01 -0.04 -0.15 -0.04 0.89 0.66 1ykdA1 LYS 202 H -0.08 0.62 0.16 -0.55 8.42 8.57 1ykdA1 LYS 202 HA -0.05 0.01 0.60 -0.75 4.32 4.13 1ykdA1 LYS 202 HB2 -0.06 0.07 0.00 -0.04 1.87 1.83 1ykdA1 LYS 202 HB3 -0.02 -0.05 0.04 -0.04 1.79 1.72 1ykdA1 LYS 202 HG2 -0.07 -0.14 0.01 -0.04 1.46 1.22 1ykdA1 LYS 202 HG3 -0.09 0.03 -0.39 -0.04 1.46 0.97 1ykdA1 LYS 202 HD2 -0.09 0.18 -0.01 -0.04 1.69 1.74 1ykdA1 LYS 202 HD3 -0.05 -0.01 0.05 -0.04 1.68 1.63 1ykdA1 LYS 202 HE2 -0.06 -0.09 0.06 -0.04 2.99 2.85 1ykdA1 LYS 202 HE3 -0.10 -0.16 0.07 -0.04 2.99 2.76 1ykdA1 PRO 203 HA 0.02 0.13 0.39 -0.51 4.44 4.47 1ykdA1 PRO 203 HB2 0.05 0.00 -0.02 -0.04 2.28 2.27 1ykdA1 PRO 203 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 1ykdA1 PRO 203 HG2 0.04 -0.00 0.08 -0.04 2.03 2.11 1ykdA1 PRO 203 HG3 0.02 0.01 0.09 -0.04 2.03 2.10 1ykdA1 PRO 203 HD2 0.00 0.06 0.23 -0.04 3.68 3.93 1ykdA1 PRO 203 HD3 -0.01 0.16 0.23 -0.04 3.65 3.99 1ykdA1 TYR 204 H 0.09 0.12 -0.19 -0.55 8.29 7.77 1ykdA1 TYR 204 HA -0.01 0.20 0.84 -0.75 4.56 4.83 1ykdA1 TYR 204 HB2 -0.01 0.01 -0.06 -0.04 3.06 2.96 1ykdA1 TYR 204 HB3 -0.02 -0.06 0.06 -0.04 2.98 2.92 1ykdA1 TYR 204 HD2 -0.01 0.01 -0.06 -0.04 7.15 7.04 1ykdA1 TYR 204 HE2 -0.01 -0.03 -0.08 -0.04 6.85 6.69 1ykdA1 SER 205 H -0.44 0.30 0.08 -0.55 8.46 7.86 1ykdA1 SER 205 HA -0.42 0.12 0.57 -0.75 4.49 4.01 1ykdA1 SER 205 HB2 -0.17 0.01 -0.07 -0.04 3.95 3.68 1ykdA1 SER 205 HB3 -0.17 0.04 0.00 -0.04 3.93 3.76 1ykdA1 PRO 206 HA -0.16 0.13 0.60 -0.51 4.44 4.50 1ykdA1 PRO 206 HB2 -0.08 -0.09 -0.00 -0.04 2.28 2.07 1ykdA1 PRO 206 HB3 -0.06 0.04 0.09 -0.04 2.02 2.06 1ykdA1 PRO 206 HG2 -0.07 0.02 0.06 -0.04 2.03 2.00 1ykdA1 PRO 206 HG3 -0.07 0.06 0.06 -0.04 2.03 2.04 1ykdA1 PRO 206 HD2 -0.16 0.10 0.18 -0.04 3.68 3.76 1ykdA1 PRO 206 HD3 -0.24 0.17 0.11 -0.04 3.65 3.66 1ykdA1 PRO 207 HA -0.05 0.16 0.40 -0.51 4.44 4.44 1ykdA1 PRO 207 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.22 1ykdA1 PRO 207 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 1ykdA1 PRO 207 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 1ykdA1 PRO 207 HG3 -0.00 0.09 0.12 -0.04 2.03 2.19 1ykdA1 PRO 207 HD2 -0.02 0.05 0.20 -0.04 3.68 3.86 1ykdA1 PRO 207 HD3 -0.04 0.15 0.28 -0.04 3.65 4.00 1ykdA1 ASP 208 H -0.04 0.03 -0.39 -0.55 8.40 7.46 1ykdA1 ASP 208 HA -0.02 0.23 0.76 -0.75 4.63 4.85 1ykdA1 ASP 208 HB2 -0.01 0.01 0.12 -0.04 2.71 2.78 1ykdA1 ASP 208 HB3 -0.01 -0.01 -0.02 -0.04 2.70 2.62 1ykdA1 ALA 209 H -0.05 0.41 -0.36 -0.55 8.40 7.85 1ykdA1 ALA 209 HA -0.04 -0.04 0.30 -0.75 4.34 3.82 1ykdA1 ALA 209 HB3 -0.08 0.01 0.02 -0.04 1.41 1.32 1ykdA1 LEU 210 H -0.03 0.05 0.18 -0.55 8.37 8.02 1ykdA1 LEU 210 HA -0.01 0.18 0.59 -0.75 4.35 4.36 1ykdA1 LEU 210 HB2 -0.02 -0.02 0.15 -0.04 1.64 1.71 1ykdA1 LEU 210 HB3 -0.01 -0.12 0.08 -0.04 1.64 1.55 1ykdA1 LEU 210 HG 0.00 0.02 0.09 -0.04 1.64 1.71 1ykdA1 LEU 210 HD13 -0.01 0.03 -0.00 -0.04 0.93 0.91 1ykdA1 LEU 210 HD23 -0.00 0.00 0.04 -0.04 0.89 0.89 1ykdA1 LEU 211 H 0.00 0.18 0.17 -0.55 8.37 8.18 1ykdA1 LEU 211 HA -0.01 0.16 0.31 -0.75 4.35 4.05 1ykdA1 LEU 211 HB2 0.02 0.08 0.15 -0.04 1.64 1.85 1ykdA1 LEU 211 HB3 0.03 -0.05 0.16 -0.04 1.64 1.74 1ykdA1 LEU 211 HG 0.09 -0.03 -0.24 -0.04 1.64 1.41 1ykdA1 LEU 211 HD13 0.06 0.01 0.02 -0.04 0.93 0.98 1ykdA1 LEU 211 HD23 -0.11 0.03 0.06 -0.04 0.89 0.83 1ykdA1 ALA 212 H -0.02 0.08 -0.16 -0.55 8.40 7.75 1ykdA1 ALA 212 HA -0.35 0.06 0.31 -0.75 4.34 3.61 1ykdA1 ALA 212 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 1ykdA1 GLU 213 H -0.07 0.15 -0.35 -0.55 8.60 7.78 1ykdA1 GLU 213 HA -0.10 0.12 0.70 -0.75 4.29 4.25 1ykdA1 GLU 213 HB2 -0.06 0.08 0.06 -0.04 2.09 2.12 1ykdA1 GLU 213 HB3 -0.07 0.02 0.08 -0.04 1.99 1.98 1ykdA1 GLU 213 HG2 -0.05 -0.04 -0.07 -0.04 2.34 2.13 1ykdA1 GLU 213 HG3 -0.04 -0.10 0.05 -0.04 2.34 2.21 1ykdA1 ARG 214 H -0.09 0.27 -0.18 -0.55 8.46 7.91 1ykdA1 ARG 214 HA -0.09 0.09 0.50 -0.75 4.34 4.08 1ykdA1 ARG 214 HB2 -0.05 0.02 0.02 -0.04 1.90 1.86 1ykdA1 ARG 214 HB3 -0.06 -0.02 0.01 -0.04 1.80 1.70 1ykdA1 ARG 214 HG2 -0.08 -0.04 -0.10 -0.04 1.67 1.41 1ykdA1 ARG 214 HG3 -0.06 0.10 -0.30 -0.04 1.67 1.38 1ykdA1 ARG 214 HD2 -0.04 -0.01 -0.09 -0.04 3.22 3.04 1ykdA1 ARG 214 HD3 -0.05 0.04 -0.11 -0.04 3.22 3.06 1ykdA1 ILE 215 H -0.16 0.17 -0.22 -0.55 8.25 7.49 1ykdA1 ILE 215 HA -0.10 0.20 0.57 -0.75 4.18 4.09 1ykdA1 ILE 215 HB -0.15 -0.04 -0.06 -0.04 1.89 1.60 1ykdA1 ILE 215 HG12 -0.50 -0.05 0.04 -0.04 1.49 0.94 1ykdA1 ILE 215 HG13 -0.28 0.10 -0.02 -0.04 1.21 0.97 1ykdA1 ILE 215 HG23 -0.08 0.03 -0.02 -0.04 0.93 0.82 1ykdA1 ILE 215 HD13 -0.36 -0.05 -0.13 -0.04 0.88 0.29 1ykdA1 ASP 216 H -0.14 0.72 0.15 -0.55 8.40 8.58 1ykdA1 ASP 216 HA -0.14 0.11 0.70 -0.75 4.63 4.55 1ykdA1 ASP 216 HB2 -0.10 0.11 -0.41 -0.04 2.71 2.26 1ykdA1 ASP 216 HB3 -0.16 0.01 -0.20 -0.04 2.70 2.32 1ykdA1 ASN 217 H -0.21 0.26 0.09 -0.55 8.53 8.13 1ykdA1 ASN 217 HA -0.32 0.03 0.32 -0.75 4.76 4.04 1ykdA1 ASN 217 HB2 -0.25 0.01 0.07 -0.04 2.88 2.67 1ykdA1 ASN 217 HB3 -0.40 0.02 0.05 -0.04 2.79 2.42 1ykdA1 ASN 217 HD21 -0.72 0.02 0.01 -0.04 7.03 6.31 1ykdA1 ASN 217 HD22 -0.78 -0.01 0.01 -0.04 7.74 6.93 1ykdA1 GLN 218 H -0.10 0.05 -0.38 -0.55 8.47 7.49 1ykdA1 GLN 218 HA -0.02 0.10 0.55 -0.75 4.36 4.24 1ykdA1 GLN 218 HB2 -0.05 0.03 -0.02 -0.04 2.15 2.06 1ykdA1 GLN 218 HB3 -0.02 0.02 0.04 -0.04 2.02 2.02 1ykdA1 GLN 218 HG2 -0.06 -0.07 -0.01 -0.04 2.40 2.22 1ykdA1 GLN 218 HG3 -0.03 0.02 0.00 -0.04 2.39 2.34 1ykdA1 GLN 218 HE21 -0.02 0.02 -0.06 -0.04 6.97 6.87 1ykdA1 GLN 218 HE22 -0.06 -0.07 -0.13 -0.04 7.69 7.38 1ykdA1 GLY 219 H -0.10 0.33 -0.26 -0.55 8.43 7.86 1ykdA1 GLY 219 HA2 -0.19 -0.05 0.30 -0.51 4.01 3.56 1ykdA1 GLY 219 HA3 -0.00 0.04 0.26 -0.51 4.01 3.80 1ykdA1 PHE 220 H 0.12 0.05 0.09 -0.55 8.34 8.05 1ykdA1 PHE 220 HA 0.01 0.13 0.53 -0.75 4.62 4.55 1ykdA1 PHE 220 HB2 -0.00 0.01 -0.02 -0.04 3.15 3.10 1ykdA1 PHE 220 HB3 0.00 0.01 -0.01 -0.04 3.06 3.02 1ykdA1 PHE 220 HD2 0.00 0.04 -0.14 -0.04 7.28 7.13 1ykdA1 PHE 220 HE2 0.01 0.03 -0.39 -0.04 7.38 6.98 1ykdA1 PHE 220 HZ 0.01 0.06 -0.70 -0.04 7.32 6.65 1ykdA1 THR 221 H 0.18 0.09 0.20 -0.55 8.28 8.20 1ykdA1 THR 221 HA 0.07 0.30 0.72 -0.75 4.39 4.72 1ykdA1 THR 221 HB 0.05 -0.05 0.15 -0.04 4.32 4.43 1ykdA1 THR 221 HG23 0.03 0.08 -0.07 -0.04 1.22 1.23 1ykdA1 SER 222 H 0.05 0.25 0.18 -0.55 8.46 8.39 1ykdA1 SER 222 HA 0.05 0.12 0.51 -0.75 4.49 4.41 1ykdA1 SER 222 HB2 0.04 -0.01 0.13 -0.04 3.95 4.07 1ykdA1 SER 222 HB3 0.04 0.05 0.02 -0.04 3.93 4.00 1ykdA1 ALA 223 H 0.05 0.10 -0.12 -0.55 8.40 7.88 1ykdA1 ALA 223 HA 0.05 0.12 0.52 -0.75 4.34 4.28 1ykdA1 ALA 223 HB3 0.05 0.04 0.05 -0.04 1.41 1.50 1ykdA1 ASP 224 H 0.09 0.04 -0.28 -0.55 8.40 7.70 1ykdA1 ASP 224 HA 0.12 0.14 0.49 -0.75 4.63 4.63 1ykdA1 ASP 224 HB2 0.16 0.08 0.18 -0.04 2.71 3.10 1ykdA1 ASP 224 HB3 0.17 0.05 0.01 -0.04 2.70 2.90 1ykdA1 GLU 225 H 0.08 0.39 -0.12 -0.55 8.60 8.40 1ykdA1 GLU 225 HA 0.05 0.03 0.37 -0.75 4.29 4.00 1ykdA1 GLU 225 HB2 0.02 -0.00 0.06 -0.04 2.09 2.13 1ykdA1 GLU 225 HB3 0.05 0.13 0.15 -0.04 1.99 2.27 1ykdA1 GLU 225 HG2 0.06 0.02 -0.22 -0.04 2.34 2.17 1ykdA1 GLU 225 HG3 0.03 -0.02 -0.01 -0.04 2.34 2.29 1ykdA1 GLN 226 H 0.08 0.37 -0.23 -0.55 8.47 8.14 1ykdA1 GLN 226 HA 0.08 0.07 0.56 -0.75 4.36 4.31 1ykdA1 GLN 226 HB2 0.05 0.06 0.13 -0.04 2.15 2.35 1ykdA1 GLN 226 HB3 0.04 -0.02 0.03 -0.04 2.02 2.03 1ykdA1 GLN 226 HG2 0.05 0.13 0.07 -0.04 2.40 2.60 1ykdA1 GLN 226 HG3 0.03 -0.02 0.02 -0.04 2.39 2.38 1ykdA1 GLN 226 HE21 0.05 0.01 -0.05 -0.04 6.97 6.94 1ykdA1 GLN 226 HE22 0.04 0.00 -0.05 -0.04 7.69 7.64 1ykdA1 LEU 227 H 0.11 0.44 -0.20 -0.55 8.37 8.16 1ykdA1 LEU 227 HA 0.07 0.01 0.41 -0.75 4.35 4.09 1ykdA1 LEU 227 HB2 0.10 0.09 0.15 -0.04 1.64 1.94 1ykdA1 LEU 227 HB3 0.16 0.10 0.13 -0.04 1.64 1.99 1ykdA1 LEU 227 HG 0.25 -0.02 -0.13 -0.04 1.64 1.70 1ykdA1 LEU 227 HD13 0.07 -0.02 0.05 -0.04 0.93 0.99 1ykdA1 LEU 227 HD23 0.12 0.00 -0.06 -0.04 0.89 0.91 1ykdA1 PHE 228 H 0.27 0.47 -0.30 -0.55 8.34 8.24 1ykdA1 PHE 228 HA 0.23 0.01 0.41 -0.75 4.62 4.52 1ykdA1 PHE 228 HB2 0.03 0.01 0.06 -0.04 3.15 3.21 1ykdA1 PHE 228 HB3 0.04 0.29 0.09 -0.04 3.06 3.43 1ykdA1 PHE 228 HD2 0.01 0.06 -0.07 -0.04 7.28 7.24 1ykdA1 PHE 228 HE2 -0.01 0.02 -0.11 -0.04 7.38 7.24 1ykdA1 PHE 228 HZ -0.00 -0.02 -0.11 -0.04 7.32 7.15 1ykdA1 GLN 229 H 0.09 0.44 -0.45 -0.55 8.47 8.01 1ykdA1 GLN 229 HA -0.20 -0.07 0.46 -0.75 4.36 3.80 1ykdA1 GLN 229 HB2 -0.02 0.14 0.08 -0.04 2.15 2.31 1ykdA1 GLN 229 HB3 -0.04 -0.07 0.12 -0.04 2.02 2.00 1ykdA1 GLN 229 HG2 0.08 0.14 0.20 -0.04 2.40 2.78 1ykdA1 GLN 229 HG3 0.04 -0.05 0.08 -0.04 2.39 2.42 1ykdA1 GLN 229 HE21 0.28 -0.03 -0.02 -0.04 6.97 7.15 1ykdA1 GLN 229 HE22 0.21 0.25 0.04 -0.04 7.69 8.15 1ykdA1 GLU 230 H -0.10 0.53 -0.26 -0.55 8.60 8.24 1ykdA1 GLU 230 HA -0.23 0.04 0.59 -0.75 4.29 3.94 1ykdA1 GLU 230 HB2 -0.60 0.14 0.08 -0.04 2.09 1.66 1ykdA1 GLU 230 HB3 -0.58 -0.05 0.05 -0.04 1.99 1.36 1ykdA1 GLU 230 HG2 -0.10 0.05 0.11 -0.04 2.34 2.35 1ykdA1 GLU 230 HG3 -0.16 -0.02 0.06 -0.04 2.34 2.17 1ykdA1 PHE 231 H -0.15 0.45 -0.25 -0.55 8.34 7.84 1ykdA1 PHE 231 HA -0.12 0.13 0.82 -0.75 4.62 4.69 1ykdA1 PHE 231 HB2 -0.29 0.14 0.07 -0.04 3.15 3.02 1ykdA1 PHE 231 HB3 -0.12 -0.08 0.02 -0.04 3.06 2.83 1ykdA1 PHE 231 HD2 -0.04 0.02 0.01 -0.04 7.28 7.22 1ykdA1 PHE 231 HE2 0.01 0.00 -0.09 -0.04 7.38 7.26 1ykdA1 PHE 231 HZ 0.01 0.02 -0.10 -0.04 7.32 7.20 1ykdA1 ALA 232 H -0.39 0.29 0.06 -0.55 8.40 7.82 1ykdA1 ALA 232 HA -0.34 -0.02 0.25 -0.75 4.34 3.47 1ykdA1 ALA 232 HB3 -0.36 0.03 0.05 -0.04 1.41 1.09 1ykdA1 PRO 233 HA -0.04 0.02 0.42 -0.51 4.44 4.33 1ykdA1 PRO 233 HB2 -0.06 0.05 -0.04 -0.04 2.28 2.19 1ykdA1 PRO 233 HB3 -0.05 0.01 0.04 -0.04 2.02 1.98 1ykdA1 PRO 233 HG2 -0.08 0.12 0.03 -0.04 2.03 2.05 1ykdA1 PRO 233 HG3 -0.06 0.01 0.05 -0.04 2.03 1.99 1ykdA1 PRO 233 HD2 -0.14 0.14 -0.40 -0.04 3.68 3.24 1ykdA1 PRO 233 HD3 -0.14 0.13 0.12 -0.04 3.65 3.72 1ykdA1 SER 234 H -0.05 0.33 -0.30 -0.55 8.46 7.89 1ykdA1 SER 234 HA -0.02 0.03 0.46 -0.75 4.49 4.21 1ykdA1 SER 234 HB2 0.02 0.14 0.10 -0.04 3.95 4.17 1ykdA1 SER 234 HB3 0.01 -0.03 0.04 -0.04 3.93 3.90 1ykdA1 ILE 235 H -0.02 0.48 -0.10 -0.55 8.25 8.06 1ykdA1 ILE 235 HA 0.01 0.03 0.52 -0.75 4.18 3.98 1ykdA1 ILE 235 HB 0.00 0.13 0.10 -0.04 1.89 2.08 1ykdA1 ILE 235 HG12 0.02 -0.03 -0.03 -0.04 1.49 1.41 1ykdA1 ILE 235 HG13 0.02 0.15 -0.01 -0.04 1.21 1.33 1ykdA1 ILE 235 HG23 0.03 -0.02 -0.13 -0.04 0.93 0.77 1ykdA1 ILE 235 HD13 0.07 -0.01 -0.14 -0.04 0.88 0.76 1ykdA1 ARG 236 H -0.01 0.63 -0.07 -0.55 8.46 8.45 1ykdA1 ARG 236 HA 0.00 -0.02 0.37 -0.75 4.34 3.94 1ykdA1 ARG 236 HB2 -0.02 0.14 0.14 -0.04 1.90 2.13 1ykdA1 ARG 236 HB3 -0.01 -0.06 -0.07 -0.04 1.80 1.63 1ykdA1 ARG 236 HG2 0.01 -0.09 -0.07 -0.04 1.67 1.49 1ykdA1 ARG 236 HG3 0.01 0.07 -0.03 -0.04 1.67 1.68 1ykdA1 ARG 236 HD2 0.00 -0.09 -0.06 -0.04 3.22 3.03 1ykdA1 ARG 236 HD3 0.02 0.13 -0.04 -0.04 3.22 3.27 1ykdA1 LEU 237 H -0.01 0.55 -0.22 -0.55 8.37 8.14 1ykdA1 LEU 237 HA -0.01 -0.02 0.38 -0.75 4.35 3.95 1ykdA1 LEU 237 HB2 -0.01 0.03 0.11 -0.04 1.64 1.73 1ykdA1 LEU 237 HB3 -0.01 0.16 0.18 -0.04 1.64 1.93 1ykdA1 LEU 237 HG -0.00 -0.01 -0.30 -0.04 1.64 1.28 1ykdA1 LEU 237 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.87 1ykdA1 LEU 237 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1ykdA1 ILE 238 H -0.00 0.45 -0.19 -0.55 8.25 7.96 1ykdA1 ILE 238 HA 0.01 0.02 0.46 -0.75 4.18 3.91 1ykdA1 ILE 238 HB 0.01 0.12 0.19 -0.04 1.89 2.17 1ykdA1 ILE 238 HG12 0.02 -0.05 0.05 -0.04 1.49 1.47 1ykdA1 ILE 238 HG13 0.01 0.01 0.06 -0.04 1.21 1.24 1ykdA1 ILE 238 HG23 0.02 -0.00 -0.06 -0.04 0.93 0.85 1ykdA1 ILE 238 HD13 0.01 0.01 -0.03 -0.04 0.88 0.83 1ykdA1 LEU 239 H -0.00 0.50 -0.10 -0.55 8.37 8.22 1ykdA1 LEU 239 HA 0.01 0.03 0.39 -0.75 4.35 4.03 1ykdA1 LEU 239 HB2 0.00 0.05 0.11 -0.04 1.64 1.76 1ykdA1 LEU 239 HB3 0.00 0.00 0.02 -0.04 1.64 1.62 1ykdA1 LEU 239 HG -0.00 0.14 0.06 -0.04 1.64 1.79 1ykdA1 LEU 239 HD13 -0.02 0.00 -0.14 -0.04 0.93 0.74 1ykdA1 LEU 239 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 1ykdA1 GLU 240 H -0.01 0.73 -0.06 -0.55 8.60 8.71 1ykdA1 GLU 240 HA -0.01 0.03 0.46 -0.75 4.29 4.01 1ykdA1 GLU 240 HB2 -0.01 0.18 0.09 -0.04 2.09 2.31 1ykdA1 GLU 240 HB3 -0.01 -0.08 0.00 -0.04 1.99 1.86 1ykdA1 GLU 240 HG2 0.00 -0.02 0.02 -0.04 2.34 2.29 1ykdA1 GLU 240 HG3 -0.00 -0.02 -0.02 -0.04 2.34 2.26 1ykdA1 SER 241 H -0.03 0.58 -0.10 -0.55 8.46 8.37 1ykdA1 SER 241 HA -0.03 0.02 0.50 -0.75 4.49 4.21 1ykdA1 SER 241 HB2 -0.05 -0.07 0.05 -0.04 3.95 3.85 1ykdA1 SER 241 HB3 -0.03 0.06 0.17 -0.04 3.93 4.09 1ykdA1 SER 242 H -0.08 0.46 -0.16 -0.55 8.46 8.14 1ykdA1 SER 242 HA -0.24 0.02 0.39 -0.75 4.49 3.90 1ykdA1 SER 242 HB2 -0.26 -0.07 0.03 -0.04 3.95 3.62 1ykdA1 SER 242 HB3 -0.06 0.01 0.11 -0.04 3.93 3.95 1ykdA1 ARG 243 H -0.14 0.48 -0.14 -0.55 8.46 8.10 1ykdA1 ARG 243 HA -0.13 -0.01 0.42 -0.75 4.34 3.87 1ykdA1 ARG 243 HB2 0.02 0.14 0.19 -0.04 1.90 2.20 1ykdA1 ARG 243 HB3 -0.02 0.07 0.17 -0.04 1.80 1.98 1ykdA1 ARG 243 HG2 0.04 -0.05 -0.14 -0.04 1.67 1.47 1ykdA1 ARG 243 HG3 0.11 -0.05 0.08 -0.04 1.67 1.77 1ykdA1 ARG 243 HD2 0.06 0.05 0.04 -0.04 3.22 3.32 1ykdA1 ARG 243 HD3 0.02 -0.01 0.00 -0.04 3.22 3.20 1ykdA1 SER 244 H -0.07 0.58 -0.22 -0.55 8.46 8.20 1ykdA1 SER 244 HA -0.01 -0.03 0.43 -0.75 4.49 4.12 1ykdA1 SER 244 HB2 -0.02 0.17 0.21 -0.04 3.95 4.28 1ykdA1 SER 244 HB3 -0.00 -0.07 0.05 -0.04 3.93 3.86 1ykdA1 PHE 245 H -0.00 0.53 -0.16 -0.55 8.34 8.16 1ykdA1 PHE 245 HA -0.06 0.00 0.52 -0.75 4.62 4.33 1ykdA1 PHE 245 HB2 -0.14 0.04 0.12 -0.04 3.15 3.13 1ykdA1 PHE 245 HB3 -0.29 0.18 0.18 -0.04 3.06 3.09 1ykdA1 PHE 245 HD2 0.04 0.02 -0.04 -0.04 7.28 7.26 1ykdA1 PHE 245 HE2 0.03 -0.01 -0.04 -0.04 7.38 7.31 1ykdA1 PHE 245 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.22 1ykdA1 TYR 246 H -0.19 0.52 -0.12 -0.55 8.29 7.94 1ykdA1 TYR 246 HA -0.19 0.00 0.46 -0.75 4.56 4.08 1ykdA1 TYR 246 HB2 0.02 0.14 0.19 -0.04 3.06 3.36 1ykdA1 TYR 246 HB3 -0.01 -0.07 0.05 -0.04 2.98 2.92 1ykdA1 TYR 246 HD2 0.12 -0.04 -0.01 -0.04 7.15 7.18 1ykdA1 TYR 246 HE2 0.19 -0.04 -0.05 -0.04 6.85 6.91 1ykdA1 ILE 247 H 0.04 0.57 -0.02 -0.55 8.25 8.28 1ykdA1 ILE 247 HA 0.01 0.02 0.43 -0.75 4.18 3.88 1ykdA1 ILE 247 HB 0.00 0.08 0.18 -0.04 1.89 2.11 1ykdA1 ILE 247 HG12 0.03 -0.03 0.04 -0.04 1.49 1.49 1ykdA1 ILE 247 HG13 0.07 0.00 0.06 -0.04 1.21 1.31 1ykdA1 ILE 247 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.78 1ykdA1 ILE 247 HD13 0.03 0.00 -0.02 -0.04 0.88 0.84 1ykdA1 ALA 248 H -0.06 0.61 -0.04 -0.55 8.40 8.36 1ykdA1 ALA 248 HA -0.06 -0.01 0.45 -0.75 4.34 3.98 1ykdA1 ALA 248 HB3 -0.06 0.03 0.12 -0.04 1.41 1.45 1ykdA1 THR 249 H -0.24 0.51 -0.28 -0.55 8.28 7.72 1ykdA1 THR 249 HA -0.20 -0.01 0.47 -0.75 4.39 3.90 1ykdA1 THR 249 HB -0.30 0.15 0.21 -0.04 4.32 4.34 1ykdA1 THR 249 HG23 -0.21 -0.03 -0.04 -0.04 1.22 0.90 1ykdA1 GLN 250 H -0.10 0.52 -0.13 -0.55 8.47 8.22 1ykdA1 GLN 250 HA -0.10 0.01 0.49 -0.75 4.36 4.01 1ykdA1 GLN 250 HB2 -0.04 0.14 0.23 -0.04 2.15 2.44 1ykdA1 GLN 250 HB3 -0.05 -0.05 0.04 -0.04 2.02 1.91 1ykdA1 GLN 250 HG2 -0.06 -0.06 0.05 -0.04 2.40 2.29 1ykdA1 GLN 250 HG3 -0.06 0.11 0.10 -0.04 2.39 2.49 1ykdA1 GLN 250 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.88 1ykdA1 GLN 250 HE22 -0.04 -0.03 0.00 -0.04 7.69 7.58 1ykdA1 LYS 251 H -0.06 0.61 -0.00 -0.55 8.42 8.41 1ykdA1 LYS 251 HA -0.04 0.02 0.52 -0.75 4.32 4.07 1ykdA1 LYS 251 HB2 -0.04 0.08 0.14 -0.04 1.87 2.01 1ykdA1 LYS 251 HB3 -0.03 -0.04 0.04 -0.04 1.79 1.72 1ykdA1 LYS 251 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.39 1ykdA1 LYS 251 HG3 -0.03 0.13 0.07 -0.04 1.46 1.58 1ykdA1 LYS 251 HD2 -0.03 -0.00 -0.03 -0.04 1.69 1.59 1ykdA1 LYS 251 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.60 1ykdA1 LYS 251 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1ykdA1 LYS 251 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1ykdA1 GLN 252 H -0.08 0.57 -0.20 -0.55 8.47 8.21 1ykdA1 GLN 252 HA -0.05 0.00 0.47 -0.75 4.36 4.03 1ykdA1 GLN 252 HB2 -0.07 0.07 0.14 -0.04 2.15 2.26 1ykdA1 GLN 252 HB3 -0.09 0.11 0.21 -0.04 2.02 2.21 1ykdA1 GLN 252 HG2 -0.06 -0.04 -0.18 -0.04 2.40 2.08 1ykdA1 GLN 252 HG3 -0.04 -0.05 0.02 -0.04 2.39 2.28 1ykdA1 GLN 252 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.87 1ykdA1 GLN 252 HE22 -0.03 -0.02 -0.02 -0.04 7.69 7.58 1ykdA1 ARG 253 H -0.09 0.63 -0.07 -0.55 8.46 8.37 1ykdA1 ARG 253 HA -0.10 -0.01 0.47 -0.75 4.34 3.96 1ykdA1 ARG 253 HB2 -0.14 0.02 0.14 -0.04 1.90 1.89 1ykdA1 ARG 253 HB3 -0.11 0.17 0.20 -0.04 1.80 2.01 1ykdA1 ARG 253 HG2 -0.14 -0.08 0.02 -0.04 1.67 1.42 1ykdA1 ARG 253 HG3 -0.18 0.01 0.00 -0.04 1.67 1.46 1ykdA1 ARG 253 HD2 -0.09 -0.03 -0.58 -0.04 3.22 2.47 1ykdA1 ARG 253 HD3 -0.12 -0.11 -0.15 -0.04 3.22 2.80 1ykdA1 ALA 254 H -0.06 0.47 -0.23 -0.55 8.40 8.03 1ykdA1 ALA 254 HA -0.06 0.02 0.45 -0.75 4.34 4.00 1ykdA1 ALA 254 HB3 -0.04 0.04 0.11 -0.04 1.41 1.48 1ykdA1 ALA 255 H -0.05 0.52 -0.16 -0.55 8.40 8.17 1ykdA1 ALA 255 HA -0.03 0.02 0.43 -0.75 4.34 4.02 1ykdA1 ALA 255 HB3 -0.03 0.03 0.14 -0.04 1.41 1.52 1ykdA1 ALA 256 H -0.05 0.54 -0.15 -0.55 8.40 8.19 1ykdA1 ALA 256 HA -0.03 -0.00 0.43 -0.75 4.34 3.98 1ykdA1 ALA 256 HB3 -0.06 0.03 0.10 -0.04 1.41 1.45 1ykdA1 ALA 257 H -0.07 0.51 -0.23 -0.55 8.40 8.06 1ykdA1 ALA 257 HA -0.10 0.01 0.46 -0.75 4.34 3.96 1ykdA1 ALA 257 HB3 -0.10 0.06 0.18 -0.04 1.41 1.51 1ykdA1 MET 258 H -0.04 0.46 -0.22 -0.55 8.47 8.12 1ykdA1 MET 258 HA -0.04 0.03 0.49 -0.75 4.52 4.24 1ykdA1 MET 258 HB2 -0.02 0.17 0.18 -0.04 2.15 2.44 1ykdA1 MET 258 HB3 -0.01 -0.05 0.01 -0.04 2.03 1.94 1ykdA1 MET 258 HG2 -0.02 -0.05 0.02 -0.04 2.63 2.54 1ykdA1 MET 258 HG3 -0.03 0.20 0.09 -0.04 2.56 2.79 1ykdA1 MET 258 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.04 1ykdA1 MET 259 H -0.03 0.52 -0.08 -0.55 8.47 8.33 1ykdA1 MET 259 HA 0.00 0.02 0.48 -0.75 4.52 4.27 1ykdA1 MET 259 HB2 -0.02 0.10 0.22 -0.04 2.15 2.41 1ykdA1 MET 259 HB3 -0.00 -0.05 0.03 -0.04 2.03 1.97 1ykdA1 MET 259 HG2 0.01 -0.03 0.06 -0.04 2.63 2.62 1ykdA1 MET 259 HG3 -0.01 0.08 0.08 -0.04 2.56 2.67 1ykdA1 MET 259 HE3 0.00 -0.01 -0.00 -0.04 2.10 2.05 1ykdA1 LYS 260 H -0.04 0.58 -0.16 -0.55 8.42 8.25 1ykdA1 LYS 260 HA -0.02 -0.01 0.38 -0.75 4.32 3.92 1ykdA1 LYS 260 HB2 -0.04 0.01 0.12 -0.04 1.87 1.91 1ykdA1 LYS 260 HB3 -0.06 0.13 0.17 -0.04 1.79 1.98 1ykdA1 LYS 260 HG2 -0.04 0.01 -0.15 -0.04 1.46 1.23 1ykdA1 LYS 260 HG3 -0.02 -0.07 0.05 -0.04 1.46 1.38 1ykdA1 LYS 260 HD2 -0.04 -0.01 -0.00 -0.04 1.69 1.60 1ykdA1 LYS 260 HD3 -0.08 0.01 -0.02 -0.04 1.68 1.55 1ykdA1 LYS 260 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1ykdA1 LYS 260 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.91 1ykdA1 ALA 261 H -0.05 0.43 -0.28 -0.55 8.40 7.96 1ykdA1 ALA 261 HA -0.06 -0.00 0.50 -0.75 4.34 4.02 1ykdA1 ALA 261 HB3 -0.08 0.04 0.14 -0.04 1.41 1.46 1ykdA1 VAL 262 H -0.04 0.47 -0.18 -0.55 8.24 7.95 1ykdA1 VAL 262 HA -0.12 0.02 0.48 -0.75 4.13 3.75 1ykdA1 VAL 262 HB 0.04 0.19 0.20 -0.04 2.12 2.51 1ykdA1 VAL 262 HG13 0.22 -0.02 -0.09 -0.04 0.97 1.04 1ykdA1 VAL 262 HG23 0.07 0.05 0.05 -0.04 0.95 1.07 1ykdA1 LYS 263 H 0.01 0.43 -0.15 -0.55 8.42 8.16 1ykdA1 LYS 263 HA 0.05 0.03 0.46 -0.75 4.32 4.11 1ykdA1 LYS 263 HB2 0.02 0.00 0.11 -0.04 1.87 1.96 1ykdA1 LYS 263 HB3 0.00 0.16 0.16 -0.04 1.79 2.07 1ykdA1 LYS 263 HG2 0.02 -0.03 0.01 -0.04 1.46 1.42 1ykdA1 LYS 263 HG3 0.02 -0.03 0.02 -0.04 1.46 1.42 1ykdA1 LYS 263 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1ykdA1 LYS 263 HD3 0.01 0.03 -0.13 -0.04 1.68 1.55 1ykdA1 LYS 263 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 1ykdA1 LYS 263 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 1ykdA1 SER 264 H -0.02 0.47 -0.14 -0.55 8.46 8.23 1ykdA1 SER 264 HA 0.00 0.00 0.40 -0.75 4.49 4.14 1ykdA1 SER 264 HB2 -0.05 0.13 0.19 -0.04 3.95 4.18 1ykdA1 SER 264 HB3 -0.02 -0.07 0.01 -0.04 3.93 3.81 1ykdA1 LEU 265 H -0.08 0.48 -0.18 -0.55 8.37 8.05 1ykdA1 LEU 265 HA -0.03 0.01 0.37 -0.75 4.35 3.95 1ykdA1 LEU 265 HB2 -0.53 0.09 0.11 -0.04 1.64 1.27 1ykdA1 LEU 265 HB3 -0.30 -0.04 0.02 -0.04 1.64 1.28 1ykdA1 LEU 265 HG -0.27 0.26 0.06 -0.04 1.64 1.65 1ykdA1 LEU 265 HD13 -0.73 -0.03 -0.16 -0.04 0.93 -0.03 1ykdA1 LEU 265 HD23 -0.12 -0.04 -0.02 -0.04 0.89 0.67 1ykdA1 SER 266 H 0.12 0.35 -0.24 -0.55 8.46 8.15 1ykdA1 SER 266 HA 0.20 0.10 0.53 -0.75 4.49 4.57 1ykdA1 SER 266 HB2 0.09 -0.06 0.08 -0.04 3.95 4.02 1ykdA1 SER 266 HB3 0.22 0.06 0.12 -0.04 3.93 4.28 1ykdA1 GLN 267 H 0.05 0.33 -0.17 -0.55 8.47 8.14 1ykdA1 GLN 267 HA 0.03 0.10 0.53 -0.75 4.36 4.27 1ykdA1 GLN 267 HB2 0.03 0.12 0.11 -0.04 2.15 2.36 1ykdA1 GLN 267 HB3 0.02 -0.10 0.06 -0.04 2.02 1.96 1ykdA1 GLN 267 HG2 0.03 -0.02 -0.02 -0.04 2.40 2.34 1ykdA1 GLN 267 HG3 0.04 0.05 0.04 -0.04 2.39 2.47 1ykdA1 GLN 267 HE21 0.02 -0.05 -0.01 -0.04 6.97 6.89 1ykdA1 GLN 267 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.66 1ykdA1 SER 268 H 0.04 0.27 -0.19 -0.55 8.46 8.03 1ykdA1 SER 268 HA 0.02 0.03 0.56 -0.75 4.49 4.35 1ykdA1 SER 268 HB2 0.01 -0.21 0.10 -0.04 3.95 3.81 1ykdA1 SER 268 HB3 0.01 0.07 0.12 -0.04 3.93 4.10 1ykdA1 SER 269 H 0.02 0.10 0.09 -0.55 8.46 8.12 1ykdA1 SER 269 HA 0.02 0.26 0.69 -0.75 4.49 4.71 1ykdA1 SER 269 HB2 0.01 -0.05 0.22 -0.04 3.95 4.09 1ykdA1 SER 269 HB3 0.02 0.09 0.07 -0.04 3.93 4.07 1ykdA1 LEU 270 H 0.02 0.19 -0.17 -0.55 8.37 7.86 1ykdA1 LEU 270 HA 0.01 0.14 0.85 -0.75 4.35 4.59 1ykdA1 LEU 270 HB2 0.01 0.06 0.02 -0.04 1.64 1.68 1ykdA1 LEU 270 HB3 0.00 -0.13 -0.03 -0.04 1.64 1.44 1ykdA1 LEU 270 HG 0.01 -0.06 -0.16 -0.04 1.64 1.38 1ykdA1 LEU 270 HD13 0.00 0.02 -0.09 -0.04 0.93 0.82 1ykdA1 LEU 270 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 1ykdA1 ASP 271 H 0.01 0.07 0.12 -0.55 8.40 8.05 1ykdA1 ASP 271 HA 0.02 0.21 0.44 -0.75 4.63 4.54 1ykdA1 ASP 271 HB2 0.01 -0.21 0.10 -0.04 2.71 2.57 1ykdA1 ASP 271 HB3 0.02 -0.15 0.21 -0.04 2.70 2.74 1ykdA1 LEU 272 H 0.02 0.18 0.15 -0.55 8.37 8.17 1ykdA1 LEU 272 HA -0.01 0.20 0.65 -0.75 4.35 4.44 1ykdA1 LEU 272 HB2 0.01 0.08 0.11 -0.04 1.64 1.80 1ykdA1 LEU 272 HB3 0.02 -0.06 0.15 -0.04 1.64 1.71 1ykdA1 LEU 272 HG -0.00 -0.03 -0.19 -0.04 1.64 1.38 1ykdA1 LEU 272 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.79 1ykdA1 LEU 272 HD23 0.02 0.01 0.03 -0.04 0.89 0.91 1ykdA1 GLU 273 H 0.02 0.11 0.02 -0.55 8.60 8.20 1ykdA1 GLU 273 HA -0.01 0.11 0.34 -0.75 4.29 3.98 1ykdA1 GLU 273 HB2 0.04 0.05 0.11 -0.04 2.09 2.25 1ykdA1 GLU 273 HB3 0.02 -0.06 0.10 -0.04 1.99 2.00 1ykdA1 GLU 273 HG2 0.00 0.02 -0.23 -0.04 2.34 2.09 1ykdA1 GLU 273 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 1ykdA1 ASP 274 H 0.00 0.02 -0.33 -0.55 8.40 7.54 1ykdA1 ASP 274 HA -0.01 0.12 0.46 -0.75 4.63 4.45 1ykdA1 ASP 274 HB2 0.00 -0.04 0.03 -0.04 2.71 2.66 1ykdA1 ASP 274 HB3 -0.00 0.08 0.01 -0.04 2.70 2.74 1ykdA1 THR 275 H -0.01 0.33 -0.39 -0.55 8.28 7.66 1ykdA1 THR 275 HA -0.01 0.05 0.49 -0.75 4.39 4.17 1ykdA1 THR 275 HB -0.02 0.08 0.17 -0.04 4.32 4.51 1ykdA1 THR 275 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.03 1ykdA1 LEU 276 H -0.03 0.55 -0.17 -0.55 8.37 8.17 1ykdA1 LEU 276 HA -0.03 0.05 0.49 -0.75 4.35 4.10 1ykdA1 LEU 276 HB2 -0.06 0.10 0.09 -0.04 1.64 1.74 1ykdA1 LEU 276 HB3 -0.08 -0.05 0.01 -0.04 1.64 1.48 1ykdA1 LEU 276 HG -0.04 0.12 0.02 -0.04 1.64 1.71 1ykdA1 LEU 276 HD13 -0.06 -0.02 -0.10 -0.04 0.93 0.70 1ykdA1 LEU 276 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.80 1ykdA1 LYS 277 H -0.04 0.37 -0.21 -0.55 8.42 7.99 1ykdA1 LYS 277 HA -0.06 0.02 0.49 -0.75 4.32 4.01 1ykdA1 LYS 277 HB2 -0.04 0.04 0.13 -0.04 1.87 1.96 1ykdA1 LYS 277 HB3 -0.03 0.10 0.18 -0.04 1.79 2.00 1ykdA1 LYS 277 HG2 -0.03 0.01 -0.07 -0.04 1.46 1.34 1ykdA1 LYS 277 HG3 -0.04 -0.06 -0.08 -0.04 1.46 1.25 1ykdA1 LYS 277 HD2 -0.05 -0.00 0.04 -0.04 1.69 1.63 1ykdA1 LYS 277 HD3 -0.04 -0.00 0.01 -0.04 1.68 1.61 1ykdA1 LYS 277 HE2 -0.04 0.00 -0.00 -0.04 2.99 2.91 1ykdA1 LYS 277 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1ykdA1 ARG 278 H -0.02 0.43 -0.27 -0.55 8.46 8.05 1ykdA1 ARG 278 HA -0.01 0.03 0.41 -0.75 4.34 4.01 1ykdA1 ARG 278 HB2 -0.00 0.05 0.12 -0.04 1.90 2.02 1ykdA1 ARG 278 HB3 0.01 0.14 0.12 -0.04 1.80 2.03 1ykdA1 ARG 278 HG2 0.03 -0.04 -0.13 -0.04 1.67 1.49 1ykdA1 ARG 278 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 1ykdA1 ARG 278 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.15 1ykdA1 ARG 278 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1ykdA1 VAL 279 H 0.00 0.39 -0.24 -0.55 8.24 7.84 1ykdA1 VAL 279 HA 0.12 0.04 0.42 -0.75 4.13 3.95 1ykdA1 VAL 279 HB 0.02 0.11 0.15 -0.04 2.12 2.35 1ykdA1 VAL 279 HG13 0.15 -0.02 -0.11 -0.04 0.97 0.95 1ykdA1 VAL 279 HG23 0.03 0.05 -0.01 -0.04 0.95 0.98 1ykdA1 MET 280 H -0.04 0.54 -0.13 -0.55 8.47 8.30 1ykdA1 MET 280 HA -0.11 -0.00 0.39 -0.75 4.52 4.04 1ykdA1 MET 280 HB2 -0.08 0.12 0.06 -0.04 2.15 2.20 1ykdA1 MET 280 HB3 -0.10 -0.08 -0.12 -0.04 2.03 1.69 1ykdA1 MET 280 HG2 -0.07 0.28 0.03 -0.04 2.63 2.82 1ykdA1 MET 280 HG3 -0.10 -0.11 -0.17 -0.04 2.56 2.14 1ykdA1 MET 280 HE3 -0.09 -0.04 -0.08 -0.04 2.10 1.85 1ykdA1 ASP 281 H -0.05 0.54 -0.26 -0.55 8.40 8.08 1ykdA1 ASP 281 HA -0.07 0.04 0.46 -0.75 4.63 4.30 1ykdA1 ASP 281 HB2 -0.03 0.09 0.15 -0.04 2.71 2.88 1ykdA1 ASP 281 HB3 -0.03 -0.03 -0.01 -0.04 2.70 2.58 1ykdA1 GLU 282 H -0.05 0.54 -0.13 -0.55 8.60 8.41 1ykdA1 GLU 282 HA -0.04 0.04 0.52 -0.75 4.29 4.06 1ykdA1 GLU 282 HB2 0.10 0.13 0.19 -0.04 2.09 2.47 1ykdA1 GLU 282 HB3 0.20 -0.06 -0.02 -0.04 1.99 2.08 1ykdA1 GLU 282 HG2 0.07 -0.05 0.04 -0.04 2.34 2.36 1ykdA1 GLU 282 HG3 0.04 0.08 0.07 -0.04 2.34 2.50 1ykdA1 ALA 283 H -0.43 0.49 -0.18 -0.55 8.40 7.73 1ykdA1 ALA 283 HA -1.44 0.01 0.39 -0.75 4.34 2.55 1ykdA1 ALA 283 HB3 -0.59 0.02 0.07 -0.04 1.41 0.87 1ykdA1 LYS 284 H -0.21 0.54 -0.21 -0.55 8.42 7.99 1ykdA1 LYS 284 HA -0.08 -0.08 0.34 -0.75 4.32 3.75 1ykdA1 LYS 284 HB2 -0.07 -0.10 -0.13 -0.04 1.87 1.53 1ykdA1 LYS 284 HB3 -0.09 0.13 0.15 -0.04 1.79 1.94 1ykdA1 LYS 284 HG2 -0.03 0.02 -0.24 -0.04 1.46 1.17 1ykdA1 LYS 284 HG3 -0.01 0.30 -0.22 -0.04 1.46 1.48 1ykdA1 LYS 284 HD2 -0.02 0.19 -0.33 -0.04 1.69 1.49 1ykdA1 LYS 284 HD3 -0.05 -0.16 -0.14 -0.04 1.68 1.29 1ykdA1 LYS 284 HE2 -0.03 0.03 0.01 -0.04 2.99 2.96 1ykdA1 LYS 284 HE3 -0.01 0.05 -0.01 -0.04 2.99 2.98 1ykdA1 GLU 285 H -0.10 0.40 -0.31 -0.55 8.60 8.05 1ykdA1 GLU 285 HA -0.02 0.07 0.40 -0.75 4.29 4.00 1ykdA1 GLU 285 HB2 -0.02 0.01 0.10 -0.04 2.09 2.14 1ykdA1 GLU 285 HB3 -0.03 0.07 0.18 -0.04 1.99 2.17 1ykdA1 GLU 285 HG2 0.00 -0.01 -0.18 -0.04 2.34 2.11 1ykdA1 GLU 285 HG3 -0.00 -0.02 0.00 -0.04 2.34 2.28 1ykdA1 LEU 286 H -0.09 0.52 -0.08 -0.55 8.37 8.17 1ykdA1 LEU 286 HA 0.00 0.03 0.39 -0.75 4.35 4.02 1ykdA1 LEU 286 HB2 0.08 0.03 0.11 -0.04 1.64 1.82 1ykdA1 LEU 286 HB3 -0.00 0.05 0.09 -0.04 1.64 1.73 1ykdA1 LEU 286 HG 0.01 -0.02 -0.08 -0.04 1.64 1.50 1ykdA1 LEU 286 HD13 0.08 -0.01 0.03 -0.04 0.93 0.99 1ykdA1 LEU 286 HD23 0.41 -0.02 -0.05 -0.04 0.89 1.20 1ykdA1 MET 287 H -0.05 0.44 -0.26 -0.55 8.47 8.06 1ykdA1 MET 287 HA 0.01 0.08 0.57 -0.75 4.52 4.43 1ykdA1 MET 287 HB2 -0.02 0.24 0.05 -0.04 2.15 2.38 1ykdA1 MET 287 HB3 0.17 -0.09 -0.02 -0.04 2.03 2.05 1ykdA1 MET 287 HG2 0.03 -0.05 -0.02 -0.04 2.63 2.56 1ykdA1 MET 287 HG3 0.09 -0.11 0.04 -0.04 2.56 2.55 1ykdA1 MET 287 HE3 0.04 0.05 -0.12 -0.04 2.10 2.04 1ykdA1 ASN 288 H 0.00 0.31 -0.50 -0.55 8.53 7.80 1ykdA1 ASN 288 HA 0.01 0.11 0.31 -0.75 4.76 4.45 1ykdA1 ASN 288 HB2 -0.01 -0.01 -0.19 -0.04 2.88 2.64 1ykdA1 ASN 288 HB3 -0.01 0.02 0.17 -0.04 2.79 2.93 1ykdA1 ASN 288 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.92 1ykdA1 ASN 288 HD22 -0.02 0.03 0.04 -0.04 7.74 7.75 1ykdA1 ALA 289 H 0.05 0.42 -0.05 -0.55 8.40 8.27 1ykdA1 ALA 289 HA 0.09 0.15 0.66 -0.75 4.34 4.48 1ykdA1 ALA 289 HB3 0.18 -0.04 -0.11 -0.04 1.41 1.41 1ykdA1 ASP 290 H -0.01 0.63 0.33 -0.55 8.40 8.80 1ykdA1 ASP 290 HA 0.07 0.05 0.45 -0.75 4.63 4.45 1ykdA1 ASP 290 HB2 -0.02 0.07 0.16 -0.04 2.71 2.88 1ykdA1 ASP 290 HB3 -0.09 -0.03 0.16 -0.04 2.70 2.70 1ykdA1 ARG 291 H 0.01 0.43 0.16 -0.55 8.46 8.52 1ykdA1 ARG 291 HA -0.04 0.20 0.72 -0.75 4.34 4.47 1ykdA1 ARG 291 HB2 -0.05 -0.10 -0.02 -0.04 1.90 1.68 1ykdA1 ARG 291 HB3 -0.11 -0.00 0.09 -0.04 1.80 1.73 1ykdA1 ARG 291 HG2 -0.09 0.14 0.02 -0.04 1.67 1.70 1ykdA1 ARG 291 HG3 -0.03 -0.05 -0.42 -0.04 1.67 1.12 1ykdA1 ARG 291 HD2 -0.76 -0.09 -0.08 -0.04 3.22 2.25 1ykdA1 ARG 291 HD3 -0.31 0.01 -0.01 -0.04 3.22 2.87 1ykdA1 SER 292 H -0.08 0.32 0.23 -0.55 8.46 8.38 1ykdA1 SER 292 HA -0.06 0.20 0.68 -0.75 4.49 4.56 1ykdA1 SER 292 HB2 -0.10 -0.02 0.18 -0.04 3.95 3.98 1ykdA1 SER 292 HB3 -0.09 0.01 0.00 -0.04 3.93 3.81 1ykdA1 THR 293 H -0.07 0.51 0.35 -0.55 8.28 8.51 1ykdA1 THR 293 HA -0.21 0.15 0.85 -0.75 4.39 4.43 1ykdA1 THR 293 HB -0.01 -0.06 -0.05 -0.04 4.32 4.16 1ykdA1 THR 293 HG23 -0.72 0.01 -0.22 -0.04 1.22 0.25 1ykdA1 LEU 294 H -0.28 0.24 0.15 -0.55 8.37 7.93 1ykdA1 LEU 294 HA -0.07 0.21 0.93 -0.75 4.35 4.67 1ykdA1 LEU 294 HB2 -0.11 0.00 0.01 -0.04 1.64 1.49 1ykdA1 LEU 294 HB3 -0.19 -0.03 0.14 -0.04 1.64 1.51 1ykdA1 LEU 294 HG -0.19 0.03 -0.36 -0.04 1.64 1.08 1ykdA1 LEU 294 HD13 -0.07 0.01 -0.13 -0.04 0.93 0.71 1ykdA1 LEU 294 HD23 -0.11 -0.01 -0.06 -0.04 0.89 0.67 1ykdA1 TRP 295 H 0.18 0.76 0.24 -0.55 7.97 8.60 1ykdA1 TRP 295 HA -0.30 0.24 0.79 -0.75 4.62 4.60 1ykdA1 TRP 295 HB2 -0.14 -0.02 0.11 -0.04 3.23 3.14 1ykdA1 TRP 295 HB3 -0.15 0.01 -0.09 -0.04 3.23 2.96 1ykdA1 TRP 295 HD1 -0.10 0.19 -0.20 -0.04 7.22 7.08 1ykdA1 TRP 295 HE1 -0.05 -0.03 -0.22 -0.04 10.20 9.87 1ykdA1 TRP 295 HE3 -0.06 0.02 -0.48 -0.04 7.59 7.04 1ykdA1 TRP 295 HZ2 -0.00 -0.02 -0.19 -0.04 7.44 7.19 1ykdA1 TRP 295 HZ3 0.03 0.06 -0.49 -0.04 7.13 6.69 1ykdA1 TRP 295 HH2 0.02 -0.00 -0.25 -0.04 7.19 6.91 1ykdA1 LEU 296 H -0.57 0.65 0.39 -0.55 8.37 8.29 1ykdA1 LEU 296 HA -0.15 0.24 0.99 -0.75 4.35 4.67 1ykdA1 LEU 296 HB2 -1.07 -0.04 0.06 -0.04 1.64 0.54 1ykdA1 LEU 296 HB3 -0.16 0.06 0.11 -0.04 1.64 1.61 1ykdA1 LEU 296 HG -0.63 0.01 -0.12 -0.04 1.64 0.86 1ykdA1 LEU 296 HD13 -0.32 -0.01 -0.02 -0.04 0.93 0.54 1ykdA1 LEU 296 HD23 -0.16 0.04 -0.07 -0.04 0.89 0.65 1ykdA1 ILE 297 H -0.01 0.31 0.13 -0.55 8.25 8.13 1ykdA1 ILE 297 HA 0.08 0.20 0.80 -0.75 4.18 4.51 1ykdA1 ILE 297 HB 0.04 0.01 0.09 -0.04 1.89 1.99 1ykdA1 ILE 297 HG12 -0.02 0.02 -0.21 -0.04 1.49 1.23 1ykdA1 ILE 297 HG13 -0.02 -0.09 -0.35 -0.04 1.21 0.71 1ykdA1 ILE 297 HG23 0.05 -0.02 -0.30 -0.04 0.93 0.62 1ykdA1 ILE 297 HD13 -0.02 0.00 -0.20 -0.04 0.88 0.61 1ykdA1 ASP 298 H 0.21 0.76 0.26 -0.55 8.40 9.08 1ykdA1 ASP 298 HA 0.17 0.10 0.76 -0.75 4.63 4.92 1ykdA1 ASP 298 HB2 0.28 0.06 0.00 -0.04 2.71 3.01 1ykdA1 ASP 298 HB3 0.15 -0.03 0.15 -0.04 2.70 2.93 1ykdA1 ARG 299 H 0.09 0.25 -0.01 -0.55 8.46 8.24 1ykdA1 ARG 299 HA 0.10 0.11 0.30 -0.75 4.34 4.10 1ykdA1 ARG 299 HB2 0.06 -0.03 0.10 -0.04 1.90 1.99 1ykdA1 ARG 299 HB3 0.07 0.06 0.01 -0.04 1.80 1.90 1ykdA1 ARG 299 HG2 0.07 0.02 -0.04 -0.04 1.67 1.68 1ykdA1 ARG 299 HG3 0.07 0.04 0.02 -0.04 1.67 1.75 1ykdA1 ARG 299 HD2 0.06 0.02 0.01 -0.04 3.22 3.26 1ykdA1 ARG 299 HD3 0.05 0.05 0.01 -0.04 3.22 3.29 1ykdA1 ASP 300 H 0.06 0.04 -0.10 -0.55 8.40 7.85 1ykdA1 ASP 300 HA 0.04 0.11 0.38 -0.75 4.63 4.40 1ykdA1 ASP 300 HB2 0.03 -0.08 0.07 -0.04 2.71 2.69 1ykdA1 ASP 300 HB3 0.02 0.07 -0.06 -0.04 2.70 2.69 1ykdA1 ARG 301 H 0.07 0.03 -0.24 -0.55 8.46 7.76 1ykdA1 ARG 301 HA 0.05 0.17 0.52 -0.75 4.34 4.34 1ykdA1 ARG 301 HB2 0.06 -0.04 -0.03 -0.04 1.90 1.85 1ykdA1 ARG 301 HB3 0.05 0.04 0.01 -0.04 1.80 1.86 1ykdA1 ARG 301 HG2 0.02 0.06 -0.05 -0.04 1.67 1.65 1ykdA1 ARG 301 HG3 0.02 -0.10 -0.11 -0.04 1.67 1.44 1ykdA1 ARG 301 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.11 1ykdA1 ARG 301 HD3 0.01 0.03 -0.05 -0.04 3.22 3.17 1ykdA1 HIS 302 H 0.14 0.19 -0.43 -0.55 8.41 7.76 1ykdA1 HIS 302 HA 0.03 0.03 0.31 -0.75 4.63 4.25 1ykdA1 HIS 302 HB2 0.01 0.04 -0.19 -0.04 3.26 3.09 1ykdA1 HIS 302 HB3 0.01 0.09 0.28 -0.04 3.20 3.53 1ykdA1 HIS 302 HD2 0.01 0.03 0.03 -0.04 6.97 7.00 1ykdA1 HIS 302 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.66 1ykdA1 GLU 303 H 0.06 0.39 0.09 -0.55 8.60 8.60 1ykdA1 GLU 303 HA -0.02 0.07 0.88 -0.75 4.29 4.46 1ykdA1 GLU 303 HB2 0.10 -0.12 -0.13 -0.04 2.09 1.90 1ykdA1 GLU 303 HB3 0.11 0.08 -0.10 -0.04 1.99 2.04 1ykdA1 GLU 303 HG2 0.04 -0.02 -0.19 -0.04 2.34 2.13 1ykdA1 GLU 303 HG3 0.06 0.23 -0.64 -0.04 2.34 1.94 1ykdA1 LEU 304 H 0.03 0.70 0.25 -0.55 8.37 8.81 1ykdA1 LEU 304 HA 0.16 0.31 0.98 -0.75 4.35 5.04 1ykdA1 LEU 304 HB2 -0.05 -0.09 -0.04 -0.04 1.64 1.42 1ykdA1 LEU 304 HB3 0.22 0.00 -0.08 -0.04 1.64 1.75 1ykdA1 LEU 304 HG -0.14 0.01 -0.23 -0.04 1.64 1.23 1ykdA1 LEU 304 HD13 -0.37 -0.01 -0.34 -0.04 0.93 0.17 1ykdA1 LEU 304 HD23 -0.04 0.02 -0.31 -0.04 0.89 0.52 1ykdA1 TRP 305 H 0.12 0.58 0.32 -0.55 7.97 8.45 1ykdA1 TRP 305 HA 0.26 0.32 0.86 -0.75 4.62 5.30 1ykdA1 TRP 305 HB2 0.04 0.06 0.14 -0.04 3.23 3.43 1ykdA1 TRP 305 HB3 0.08 -0.02 -0.12 -0.04 3.23 3.12 1ykdA1 TRP 305 HD1 0.05 -0.02 -0.23 -0.04 7.22 6.97 1ykdA1 TRP 305 HE1 0.02 0.04 -0.19 -0.04 10.20 10.03 1ykdA1 TRP 305 HE3 -0.06 0.08 -0.20 -0.04 7.59 7.37 1ykdA1 TRP 305 HZ2 -0.01 0.01 -0.05 -0.04 7.44 7.35 1ykdA1 TRP 305 HZ3 -0.06 -0.01 -0.12 -0.04 7.13 6.90 1ykdA1 TRP 305 HH2 -0.03 -0.02 -0.04 -0.04 7.19 7.05 1ykdA1 THR 306 H 0.14 0.57 0.38 -0.55 8.28 8.81 1ykdA1 THR 306 HA -0.61 0.10 0.54 -0.75 4.39 3.66 1ykdA1 THR 306 HB -1.14 0.03 -0.21 -0.04 4.32 2.97 1ykdA1 THR 306 HG23 -1.32 -0.02 -0.27 -0.04 1.22 -0.43 1ykdA1 LYS 307 H -0.23 0.24 0.16 -0.55 8.42 8.04 1ykdA1 LYS 307 HA -0.03 0.27 1.00 -0.75 4.32 4.80 1ykdA1 LYS 307 HB2 0.01 -0.05 0.15 -0.04 1.87 1.94 1ykdA1 LYS 307 HB3 -0.00 0.07 -0.03 -0.04 1.79 1.78 1ykdA1 LYS 307 HG2 0.10 0.05 -0.09 -0.04 1.46 1.48 1ykdA1 LYS 307 HG3 0.33 -0.06 -0.17 -0.04 1.46 1.52 1ykdA1 LYS 307 HD2 0.10 -0.04 -0.04 -0.04 1.69 1.67 1ykdA1 LYS 307 HD3 0.04 0.03 -0.09 -0.04 1.68 1.63 1ykdA1 LYS 307 HE2 0.03 0.03 -0.07 -0.04 2.99 2.94 1ykdA1 LYS 307 HE3 0.10 -0.02 -0.06 -0.04 2.99 2.96 1ykdA1 ILE 308 H -0.11 0.45 0.21 -0.55 8.25 8.25 1ykdA1 ILE 308 HA -0.15 0.15 0.87 -0.75 4.18 4.28 1ykdA1 ILE 308 HB -0.14 0.06 0.03 -0.04 1.89 1.79 1ykdA1 ILE 308 HG12 -0.08 0.04 -0.04 -0.04 1.49 1.36 1ykdA1 ILE 308 HG13 -0.07 -0.07 -0.15 -0.04 1.21 0.88 1ykdA1 ILE 308 HG23 -0.22 -0.01 -0.13 -0.04 0.93 0.53 1ykdA1 ILE 308 HD13 -0.07 0.01 -0.16 -0.04 0.88 0.62 1ykdA1 THR 309 H -0.10 0.22 0.22 -0.55 8.28 8.08 1ykdA1 THR 309 HA -0.05 0.33 1.01 -0.75 4.39 4.93 1ykdA1 THR 309 HB -0.05 0.00 0.00 -0.04 4.32 4.24 1ykdA1 THR 309 HG23 -0.06 -0.00 0.10 -0.04 1.22 1.22 1ykdA1 GLN 310 H -0.03 0.18 0.25 -0.55 8.47 8.32 1ykdA1 GLN 310 HA -0.07 0.21 0.65 -0.75 4.36 4.41 1ykdA1 GLN 310 HB2 -0.00 -0.11 -0.01 -0.04 2.15 1.98 1ykdA1 GLN 310 HB3 0.00 0.07 0.07 -0.04 2.02 2.12 1ykdA1 GLN 310 HG2 -0.05 -0.09 -0.30 -0.04 2.40 1.92 1ykdA1 GLN 310 HG3 -0.02 -0.01 -0.09 -0.04 2.39 2.23 1ykdA1 GLN 310 HE21 0.03 0.12 0.03 -0.04 6.97 7.10 1ykdA1 GLN 310 HE22 0.01 -0.08 -0.07 -0.04 7.69 7.50 1ykdA1 ASP 311 H 0.02 0.23 0.10 -0.55 8.40 8.21 1ykdA1 ASP 311 HA 0.02 0.11 0.73 -0.75 4.63 4.74 1ykdA1 ASP 311 HB2 0.08 0.05 0.27 -0.04 2.71 3.06 1ykdA1 ASP 311 HB3 0.06 0.03 0.15 -0.04 2.70 2.90 1ykdA1 ASN 312 H 0.01 0.20 -0.05 -0.55 8.53 8.15 1ykdA1 ASN 312 HA 0.02 0.13 0.63 -0.75 4.76 4.78 1ykdA1 ASN 312 HB2 0.02 0.16 -0.49 -0.04 2.88 2.53 1ykdA1 ASN 312 HB3 0.01 -0.17 -0.19 -0.04 2.79 2.39 1ykdA1 ASN 312 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.96 1ykdA1 ASN 312 HD22 0.02 0.06 0.10 -0.04 7.74 7.87 1ykdA1 GLY 313 H 0.00 0.05 0.13 -0.55 8.43 8.07 1ykdA1 GLY 313 HA2 -0.00 0.03 0.35 -0.51 4.01 3.88 1ykdA1 GLY 313 HA3 0.00 0.22 0.88 -0.51 4.01 4.60 1ykdA1 SER 314 H -0.01 0.02 0.22 -0.55 8.46 8.14 1ykdA1 SER 314 HA -0.00 0.22 0.88 -0.75 4.49 4.83 1ykdA1 SER 314 HB2 0.00 0.07 -0.21 -0.04 3.95 3.77 1ykdA1 SER 314 HB3 -0.00 -0.07 -0.02 -0.04 3.93 3.80 1ykdA1 THR 315 H -0.01 0.22 0.11 -0.55 8.28 8.05 1ykdA1 THR 315 HA -0.02 0.35 1.02 -0.75 4.39 4.98 1ykdA1 THR 315 HB -0.00 -0.02 0.17 -0.04 4.32 4.43 1ykdA1 THR 315 HG23 -0.01 0.00 -0.08 -0.04 1.22 1.10 1ykdA1 LYS 316 H -0.02 0.44 0.16 -0.55 8.42 8.44 1ykdA1 LYS 316 HA -0.00 0.14 0.87 -0.75 4.32 4.58 1ykdA1 LYS 316 HB2 -0.01 -0.03 -0.09 -0.04 1.87 1.70 1ykdA1 LYS 316 HB3 -0.01 -0.05 -0.05 -0.04 1.79 1.64 1ykdA1 LYS 316 HG2 0.01 0.11 -0.04 -0.04 1.46 1.50 1ykdA1 LYS 316 HG3 0.01 0.00 0.01 -0.04 1.46 1.43 1ykdA1 LYS 316 HD2 0.01 -0.01 -0.09 -0.04 1.69 1.56 1ykdA1 LYS 316 HD3 0.02 -0.03 -0.14 -0.04 1.68 1.49 1ykdA1 LYS 316 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1ykdA1 LYS 316 HE3 0.02 0.14 -0.07 -0.04 2.99 3.04 1ykdA1 GLU 317 H 0.01 0.17 0.18 -0.55 8.60 8.42 1ykdA1 GLU 317 HA 0.04 0.24 1.08 -0.75 4.29 4.90 1ykdA1 GLU 317 HB2 0.03 -0.03 0.07 -0.04 2.09 2.13 1ykdA1 GLU 317 HB3 0.03 -0.02 0.11 -0.04 1.99 2.07 1ykdA1 GLU 317 HG2 0.14 0.06 -0.14 -0.04 2.34 2.36 1ykdA1 GLU 317 HG3 0.24 0.06 0.06 -0.04 2.34 2.65 1ykdA1 LEU 318 H 0.00 0.50 0.32 -0.55 8.37 8.65 1ykdA1 LEU 318 HA 0.12 0.19 0.86 -0.75 4.35 4.77 1ykdA1 LEU 318 HB2 -0.14 -0.06 -0.03 -0.04 1.64 1.37 1ykdA1 LEU 318 HB3 0.34 -0.00 -0.07 -0.04 1.64 1.87 1ykdA1 LEU 318 HG -0.03 -0.01 -0.26 -0.04 1.64 1.30 1ykdA1 LEU 318 HD13 0.05 -0.01 -0.15 -0.04 0.93 0.77 1ykdA1 LEU 318 HD23 0.09 0.04 -0.12 -0.04 0.89 0.86 1ykdA1 ARG 319 H 0.20 0.26 0.12 -0.55 8.46 8.49 1ykdA1 ARG 319 HA 0.37 0.32 0.92 -0.75 4.34 5.20 1ykdA1 ARG 319 HB2 0.12 -0.02 0.03 -0.04 1.90 1.99 1ykdA1 ARG 319 HB3 0.14 0.03 -0.05 -0.04 1.80 1.87 1ykdA1 ARG 319 HG2 0.26 0.08 -0.01 -0.04 1.67 1.96 1ykdA1 ARG 319 HG3 0.13 -0.05 -0.40 -0.04 1.67 1.31 1ykdA1 ARG 319 HD2 0.01 -0.02 -0.10 -0.04 3.22 3.07 1ykdA1 ARG 319 HD3 0.05 0.00 -0.09 -0.04 3.22 3.14 1ykdA1 VAL 320 H 0.18 0.54 0.23 -0.55 8.24 8.64 1ykdA1 VAL 320 HA 0.02 0.21 0.86 -0.75 4.13 4.46 1ykdA1 VAL 320 HB -0.13 0.09 0.02 -0.04 2.12 2.06 1ykdA1 VAL 320 HG13 -0.03 -0.02 -0.28 -0.04 0.97 0.60 1ykdA1 VAL 320 HG23 -0.40 -0.02 -0.15 -0.04 0.95 0.33 1ykdA1 PRO 321 HA -0.02 0.17 0.71 -0.51 4.44 4.78 1ykdA1 PRO 321 HB2 -0.03 -0.02 -0.02 -0.04 2.28 2.16 1ykdA1 PRO 321 HB3 0.00 0.14 0.13 -0.04 2.02 2.26 1ykdA1 PRO 321 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 1ykdA1 PRO 321 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1ykdA1 PRO 321 HD2 -0.04 0.03 0.19 -0.04 3.68 3.82 1ykdA1 PRO 321 HD3 0.00 0.17 0.14 -0.04 3.65 3.93 1ykdA1 ILE 322 H -0.17 0.55 0.27 -0.55 8.25 8.35 1ykdA1 ILE 322 HA -0.19 -0.05 0.52 -0.75 4.18 3.70 1ykdA1 ILE 322 HB -0.87 0.10 0.05 -0.04 1.89 1.13 1ykdA1 ILE 322 HG12 -0.21 -0.03 -0.18 -0.04 1.49 1.03 1ykdA1 ILE 322 HG13 -0.22 -0.09 -0.33 -0.04 1.21 0.52 1ykdA1 ILE 322 HG23 -0.22 0.01 -0.19 -0.04 0.93 0.49 1ykdA1 ILE 322 HD13 -0.34 -0.00 -0.21 -0.04 0.88 0.28 1ykdA1 GLY 323 H -0.13 0.31 0.01 -0.55 8.43 8.09 1ykdA1 GLY 323 HA2 -0.06 0.02 0.14 -0.51 4.01 3.60 1ykdA1 GLY 323 HA3 -0.04 0.17 0.59 -0.51 4.01 4.22 1ykdA1 LYS 324 H -0.11 0.53 -0.36 -0.55 8.42 7.92 1ykdA1 LYS 324 HA -0.11 0.16 0.92 -0.75 4.32 4.53 1ykdA1 LYS 324 HB2 -0.08 0.15 0.05 -0.04 1.87 1.95 1ykdA1 LYS 324 HB3 -0.09 -0.10 -0.06 -0.04 1.79 1.50 1ykdA1 LYS 324 HG2 -0.05 0.06 -0.19 -0.04 1.46 1.24 1ykdA1 LYS 324 HG3 -0.04 0.01 -0.03 -0.04 1.46 1.35 1ykdA1 LYS 324 HD2 -0.07 -0.11 0.02 -0.04 1.69 1.49 1ykdA1 LYS 324 HD3 -0.08 0.07 0.04 -0.04 1.68 1.67 1ykdA1 LYS 324 HE2 -0.04 0.05 -0.04 -0.04 2.99 2.92 1ykdA1 LYS 324 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.89 1ykdA1 GLY 325 H -0.20 0.17 0.12 -0.55 8.43 7.98 1ykdA1 GLY 325 HA2 -0.34 0.09 0.39 -0.51 4.01 3.64 1ykdA1 GLY 325 HA3 -0.20 0.06 0.51 -0.51 4.01 3.87 1ykdA1 PHE 326 H -0.15 0.14 0.10 -0.55 8.34 7.87 1ykdA1 PHE 326 HA -0.11 0.15 0.32 -0.75 4.62 4.23 1ykdA1 PHE 326 HB2 -0.10 -0.03 0.03 -0.04 3.15 3.01 1ykdA1 PHE 326 HB3 -0.11 0.07 -0.04 -0.04 3.06 2.93 1ykdA1 PHE 326 HD2 -0.10 -0.01 -0.04 -0.04 7.28 7.09 1ykdA1 PHE 326 HE2 -0.36 0.02 -0.11 -0.04 7.38 6.89 1ykdA1 PHE 326 HZ -0.13 0.02 -0.20 -0.04 7.32 6.96 1ykdA1 ALA 327 H -0.18 0.06 -0.17 -0.55 8.40 7.57 1ykdA1 ALA 327 HA -0.24 0.11 0.33 -0.75 4.34 3.79 1ykdA1 ALA 327 HB3 -0.86 0.03 -0.09 -0.04 1.41 0.44 1ykdA1 GLY 328 H -0.29 0.19 -0.41 -0.55 8.43 7.37 1ykdA1 GLY 328 HA2 -0.22 0.03 0.34 -0.51 4.01 3.65 1ykdA1 GLY 328 HA3 -0.20 0.30 0.17 -0.51 4.01 3.78 1ykdA1 ILE 329 H -0.14 0.49 -0.44 -0.55 8.25 7.62 1ykdA1 ILE 329 HA -0.07 0.06 0.36 -0.75 4.18 3.78 1ykdA1 ILE 329 HB -0.04 0.02 0.05 -0.04 1.89 1.87 1ykdA1 ILE 329 HG12 -0.06 0.02 -0.04 -0.04 1.49 1.37 1ykdA1 ILE 329 HG13 -0.12 0.05 -0.20 -0.04 1.21 0.90 1ykdA1 ILE 329 HG23 0.00 0.01 -0.15 -0.04 0.93 0.75 1ykdA1 ILE 329 HD13 -0.17 -0.04 -0.17 -0.04 0.88 0.46 1ykdA1 VAL 330 H -0.07 0.43 -0.26 -0.55 8.24 7.78 1ykdA1 VAL 330 HA -0.03 0.12 0.38 -0.75 4.13 3.85 1ykdA1 VAL 330 HB -0.09 0.04 -0.02 -0.04 2.12 2.01 1ykdA1 VAL 330 HG13 -0.07 -0.02 -0.43 -0.04 0.97 0.41 1ykdA1 VAL 330 HG23 -0.02 0.10 -0.06 -0.04 0.95 0.93 1ykdA1 ALA 331 H -0.13 0.47 -0.27 -0.55 8.40 7.93 1ykdA1 ALA 331 HA -0.10 0.02 0.31 -0.75 4.34 3.82 1ykdA1 ALA 331 HB3 -0.14 -0.00 -0.04 -0.04 1.41 1.20 1ykdA1 ALA 332 H -0.07 0.34 -0.39 -0.55 8.40 7.73 1ykdA1 ALA 332 HA -0.01 0.08 0.49 -0.75 4.34 4.14 1ykdA1 ALA 332 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.38 1ykdA1 SER 333 H -0.01 0.25 -0.19 -0.55 8.46 7.95 1ykdA1 SER 333 HA 0.02 0.16 0.65 -0.75 4.49 4.58 1ykdA1 SER 333 HB2 0.02 -0.04 0.06 -0.04 3.95 3.95 1ykdA1 SER 333 HB3 0.01 0.00 0.02 -0.04 3.93 3.92 1ykdA1 GLY 334 H 0.01 0.46 -0.05 -0.55 8.43 8.31 1ykdA1 GLY 334 HA2 0.05 -0.02 0.28 -0.51 4.01 3.82 1ykdA1 GLY 334 HA3 0.19 0.06 0.53 -0.51 4.01 4.28 1ykdA1 GLN 335 H 0.03 0.15 -0.17 -0.55 8.47 7.94 1ykdA1 GLN 335 HA 0.07 0.11 0.93 -0.75 4.36 4.72 1ykdA1 GLN 335 HB2 0.03 -0.03 -0.04 -0.04 2.15 2.07 1ykdA1 GLN 335 HB3 0.03 0.01 -0.01 -0.04 2.02 2.01 1ykdA1 GLN 335 HG2 0.07 0.10 -0.57 -0.04 2.40 1.95 1ykdA1 GLN 335 HG3 0.04 0.08 -0.16 -0.04 2.39 2.31 1ykdA1 GLN 335 HE21 0.02 -0.05 -0.01 -0.04 6.97 6.89 1ykdA1 GLN 335 HE22 0.04 0.06 -0.02 -0.04 7.69 7.73 1ykdA1 LYS 336 H 0.03 0.08 0.15 -0.55 8.42 8.13 1ykdA1 LYS 336 HA -0.01 0.15 0.47 -0.75 4.32 4.17 1ykdA1 LYS 336 HB2 -0.02 0.06 0.10 -0.04 1.87 1.97 1ykdA1 LYS 336 HB3 0.01 -0.03 0.18 -0.04 1.79 1.90 1ykdA1 LYS 336 HG2 0.02 -0.03 0.07 -0.04 1.46 1.48 1ykdA1 LYS 336 HG3 0.00 -0.03 -0.23 -0.04 1.46 1.16 1ykdA1 LYS 336 HD2 0.00 -0.04 -0.07 -0.04 1.69 1.54 1ykdA1 LYS 336 HD3 0.02 0.03 0.00 -0.04 1.68 1.68 1ykdA1 LYS 336 HE2 0.02 0.03 -0.00 -0.04 2.99 2.99 1ykdA1 LYS 336 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1ykdA1 LEU 337 H -0.03 0.58 0.36 -0.55 8.37 8.73 1ykdA1 LEU 337 HA -0.01 0.15 0.62 -0.75 4.35 4.35 1ykdA1 LEU 337 HB2 -0.01 -0.06 0.09 -0.04 1.64 1.62 1ykdA1 LEU 337 HB3 -0.05 -0.04 -0.09 -0.04 1.64 1.41 1ykdA1 LEU 337 HG 0.03 0.18 -0.25 -0.04 1.64 1.56 1ykdA1 LEU 337 HD13 0.15 -0.02 -0.06 -0.04 0.93 0.96 1ykdA1 LEU 337 HD23 0.05 0.01 0.02 -0.04 0.89 0.93 1ykdA1 ASN 338 H -0.03 0.27 0.05 -0.55 8.53 8.27 1ykdA1 ASN 338 HA -0.06 0.20 1.04 -0.75 4.76 5.18 1ykdA1 ASN 338 HB2 -0.01 -0.04 -0.08 -0.04 2.88 2.71 1ykdA1 ASN 338 HB3 -0.00 0.01 0.12 -0.04 2.79 2.87 1ykdA1 ASN 338 HD21 0.11 0.04 -0.60 -0.04 7.03 6.54 1ykdA1 ASN 338 HD22 0.04 -0.05 -0.25 -0.04 7.74 7.43 1ykdA1 ILE 339 H -0.14 0.66 0.26 -0.55 8.25 8.48 1ykdA1 ILE 339 HA -0.15 0.20 0.80 -0.75 4.18 4.28 1ykdA1 ILE 339 HB -0.41 -0.12 0.16 -0.04 1.89 1.48 1ykdA1 ILE 339 HG12 -0.51 0.00 -0.15 -0.04 1.49 0.79 1ykdA1 ILE 339 HG13 -1.72 -0.07 -0.07 -0.04 1.21 -0.69 1ykdA1 ILE 339 HG23 -0.38 0.05 -0.07 -0.04 0.93 0.48 1ykdA1 ILE 339 HD13 -0.41 0.03 -0.19 -0.04 0.88 0.27 1ykdA1 PRO 340 HA 0.02 -0.04 0.58 -0.51 4.44 4.49 1ykdA1 PRO 340 HB2 0.04 0.15 0.03 -0.04 2.28 2.46 1ykdA1 PRO 340 HB3 0.02 -0.00 0.07 -0.04 2.02 2.07 1ykdA1 PRO 340 HG2 0.02 0.09 -0.07 -0.04 2.03 2.03 1ykdA1 PRO 340 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 1ykdA1 PRO 340 HD2 -0.00 0.05 0.19 -0.04 3.68 3.88 1ykdA1 PRO 340 HD3 -0.01 0.29 0.27 -0.04 3.65 4.17 1ykdA1 PHE 341 H 0.13 0.05 0.13 -0.55 8.34 8.09 1ykdA1 PHE 341 HA -0.06 0.17 0.68 -0.75 4.62 4.66 1ykdA1 PHE 341 HB2 -0.09 0.20 0.15 -0.04 3.15 3.38 1ykdA1 PHE 341 HB3 -0.06 -0.06 0.02 -0.04 3.06 2.92 1ykdA1 PHE 341 HD2 -0.07 0.03 -0.04 -0.04 7.28 7.16 1ykdA1 PHE 341 HE2 -0.08 -0.00 -0.06 -0.04 7.38 7.20 1ykdA1 PHE 341 HZ -0.09 0.01 -0.03 -0.04 7.32 7.17 1ykdA1 ASP 342 H -0.36 0.10 0.10 -0.55 8.40 7.69 1ykdA1 ASP 342 HA -0.90 0.13 0.59 -0.75 4.63 3.69 1ykdA1 ASP 342 HB2 -1.63 0.06 0.13 -0.04 2.71 1.22 1ykdA1 ASP 342 HB3 -0.48 0.00 0.19 -0.04 2.70 2.38 1ykdA1 LEU 343 H -0.14 0.62 0.29 -0.55 8.37 8.59 1ykdA1 LEU 343 HA -0.02 0.10 0.33 -0.75 4.35 4.01 1ykdA1 LEU 343 HB2 -0.07 0.05 -0.28 -0.04 1.64 1.30 1ykdA1 LEU 343 HB3 0.07 0.11 -0.11 -0.04 1.64 1.66 1ykdA1 LEU 343 HG -0.00 -0.04 -0.04 -0.04 1.64 1.52 1ykdA1 LEU 343 HD13 -0.30 -0.03 -0.19 -0.04 0.93 0.37 1ykdA1 LEU 343 HD23 0.33 -0.00 -0.25 -0.04 0.89 0.93 1ykdA1 TYR 344 H 0.10 0.10 -0.21 -0.55 8.29 7.74 1ykdA1 TYR 344 HA 0.03 0.03 0.45 -0.75 4.56 4.31 1ykdA1 TYR 344 HB2 -0.14 -0.03 0.05 -0.04 3.06 2.90 1ykdA1 TYR 344 HB3 -0.09 0.04 0.01 -0.04 2.98 2.90 1ykdA1 TYR 344 HD2 -0.11 -0.04 -0.02 -0.04 7.15 6.94 1ykdA1 TYR 344 HE2 -0.14 -0.05 -0.01 -0.04 6.85 6.61 1ykdA1 ASP 345 H 0.00 0.44 -0.31 -0.55 8.40 7.98 1ykdA1 ASP 345 HA 0.01 0.12 0.69 -0.75 4.63 4.69 1ykdA1 ASP 345 HB2 -0.04 0.15 0.09 -0.04 2.71 2.87 1ykdA1 ASP 345 HB3 -0.02 -0.03 0.09 -0.04 2.70 2.69 1ykdA1 HIS 346 H 0.18 0.36 -0.23 -0.55 8.41 8.17 1ykdA1 HIS 346 HA 0.04 0.14 0.59 -0.75 4.63 4.65 1ykdA1 HIS 346 HB2 0.07 0.07 0.11 -0.04 3.26 3.47 1ykdA1 HIS 346 HB3 0.27 -0.02 0.09 -0.04 3.20 3.48 1ykdA1 HIS 346 HD2 0.05 0.06 0.02 -0.04 6.97 7.05 1ykdA1 HIS 346 HE1 0.17 0.02 -0.04 -0.04 7.75 7.86 1ykdA1 PRO 347 HA -0.04 0.14 0.36 -0.51 4.44 4.40 1ykdA1 PRO 347 HB2 -0.08 0.01 0.03 -0.04 2.28 2.20 1ykdA1 PRO 347 HB3 -0.10 0.07 0.12 -0.04 2.02 2.07 1ykdA1 PRO 347 HG2 -0.33 -0.01 0.04 -0.04 2.03 1.69 1ykdA1 PRO 347 HG3 -0.23 0.07 0.08 -0.04 2.03 1.90 1ykdA1 PRO 347 HD2 -1.41 0.05 0.22 -0.04 3.68 2.51 1ykdA1 PRO 347 HD3 -0.30 0.23 0.23 -0.04 3.65 3.77 1ykdA1 ASP 348 H 0.51 0.11 -0.42 -0.55 8.40 8.06 1ykdA1 ASP 348 HA -0.09 0.21 0.78 -0.75 4.63 4.78 1ykdA1 ASP 348 HB2 0.01 0.02 -0.02 -0.04 2.71 2.68 1ykdA1 ASP 348 HB3 -0.46 -0.09 0.10 -0.04 2.70 2.21 1ykdA1 SER 349 H 0.07 0.51 -0.32 -0.55 8.46 8.19 1ykdA1 SER 349 HA 0.08 -0.02 0.41 -0.75 4.49 4.20 1ykdA1 SER 349 HB2 0.11 -0.13 0.05 -0.04 3.95 3.93 1ykdA1 SER 349 HB3 0.30 0.15 0.07 -0.04 3.93 4.42 1ykdA1 ALA 350 H -0.08 0.20 -0.36 -0.55 8.40 7.61 1ykdA1 ALA 350 HA -0.06 0.12 0.28 -0.75 4.34 3.92 1ykdA1 ALA 350 HB3 -0.05 0.04 0.05 -0.04 1.41 1.40 1ykdA1 THR 351 H -0.10 0.14 -0.16 -0.55 8.28 7.61 1ykdA1 THR 351 HA -0.02 0.13 0.38 -0.75 4.39 4.13 1ykdA1 THR 351 HB -0.10 -0.11 0.10 -0.04 4.32 4.17 1ykdA1 THR 351 HG23 -0.04 0.03 -0.14 -0.04 1.22 1.03 1ykdA1 ALA 352 H 0.03 0.12 -0.17 -0.55 8.40 7.83 1ykdA1 ALA 352 HA 0.14 0.01 0.39 -0.75 4.34 4.13 1ykdA1 ALA 352 HB3 0.22 0.04 0.03 -0.04 1.41 1.66 1ykdA1 LYS 353 H -0.03 0.45 -0.25 -0.55 8.42 8.03 1ykdA1 LYS 353 HA 0.17 0.02 0.38 -0.75 4.32 4.13 1ykdA1 LYS 353 HB2 -0.05 0.14 0.14 -0.04 1.87 2.07 1ykdA1 LYS 353 HB3 0.14 0.00 0.02 -0.04 1.79 1.91 1ykdA1 LYS 353 HG2 -1.31 -0.03 0.03 -0.04 1.46 0.11 1ykdA1 LYS 353 HG3 -0.58 0.09 0.03 -0.04 1.46 0.96 1ykdA1 LYS 353 HD2 -0.13 -0.03 -0.03 -0.04 1.69 1.46 1ykdA1 LYS 353 HD3 -0.25 0.01 0.00 -0.04 1.68 1.39 1ykdA1 LYS 353 HE2 -0.56 -0.07 0.03 -0.04 2.99 2.35 1ykdA1 LYS 353 HE3 -0.17 -0.13 -0.21 -0.04 2.99 2.43 1ykdA1 GLN 354 H 0.03 0.34 -0.21 -0.55 8.47 8.08 1ykdA1 GLN 354 HA -0.03 0.08 0.44 -0.75 4.36 4.10 1ykdA1 GLN 354 HB2 -0.00 0.03 0.11 -0.04 2.15 2.25 1ykdA1 GLN 354 HB3 0.01 0.05 0.15 -0.04 2.02 2.19 1ykdA1 GLN 354 HG2 -0.00 -0.01 -0.01 -0.04 2.40 2.34 1ykdA1 GLN 354 HG3 -0.00 -0.01 -0.13 -0.04 2.39 2.21 1ykdA1 GLN 354 HE21 -0.05 0.02 0.00 -0.04 6.97 6.90 1ykdA1 GLN 354 HE22 -0.03 -0.01 -0.00 -0.04 7.69 7.60 1ykdA1 ILE 355 H 0.07 0.49 -0.01 -0.55 8.25 8.24 1ykdA1 ILE 355 HA 0.06 0.06 0.43 -0.75 4.18 3.98 1ykdA1 ILE 355 HB 0.13 0.03 0.10 -0.04 1.89 2.11 1ykdA1 ILE 355 HG12 0.11 0.00 -0.02 -0.04 1.49 1.55 1ykdA1 ILE 355 HG13 0.07 0.00 0.01 -0.04 1.21 1.25 1ykdA1 ILE 355 HG23 0.15 -0.01 -0.18 -0.04 0.93 0.85 1ykdA1 ILE 355 HD13 0.12 -0.01 -0.12 -0.04 0.88 0.82 1ykdA1 ASP 356 H 0.17 0.65 -0.17 -0.55 8.40 8.50 1ykdA1 ASP 356 HA 0.23 -0.09 0.26 -0.75 4.63 4.28 1ykdA1 ASP 356 HB2 0.40 0.14 0.13 -0.04 2.71 3.35 1ykdA1 ASP 356 HB3 0.41 0.25 -0.05 -0.04 2.70 3.27 1ykdA1 GLN 357 H -0.07 0.42 -0.18 -0.55 8.47 8.09 1ykdA1 GLN 357 HA -0.37 0.05 0.42 -0.75 4.36 3.70 1ykdA1 GLN 357 HB2 -0.28 0.10 0.16 -0.04 2.15 2.09 1ykdA1 GLN 357 HB3 -0.42 -0.03 0.03 -0.04 2.02 1.56 1ykdA1 GLN 357 HG2 -1.96 -0.02 0.05 -0.04 2.40 0.42 1ykdA1 GLN 357 HG3 -0.90 0.12 0.14 -0.04 2.39 1.71 1ykdA1 GLN 357 HE21 -0.12 -0.08 -0.07 -0.04 6.97 6.65 1ykdA1 GLN 357 HE22 -0.13 0.30 -0.17 -0.04 7.69 7.65 1ykdA1 GLN 358 H -0.03 0.36 -0.28 -0.55 8.47 7.97 1ykdA1 GLN 358 HA -0.03 0.05 0.48 -0.75 4.36 4.10 1ykdA1 GLN 358 HB2 0.01 0.07 0.17 -0.04 2.15 2.36 1ykdA1 GLN 358 HB3 0.02 -0.05 -0.02 -0.04 2.02 1.93 1ykdA1 GLN 358 HG2 -0.01 -0.04 0.04 -0.04 2.40 2.36 1ykdA1 GLN 358 HG3 -0.04 -0.01 0.02 -0.04 2.39 2.32 1ykdA1 GLN 358 HE21 0.03 -0.05 -0.04 -0.04 6.97 6.86 1ykdA1 GLN 358 HE22 0.03 0.01 -0.02 -0.04 7.69 7.67 1ykdA1 ASN 359 H 0.06 0.37 -0.28 -0.55 8.53 8.12 1ykdA1 ASN 359 HA 0.05 0.14 0.71 -0.75 4.76 4.90 1ykdA1 ASN 359 HB2 0.14 -0.00 -0.02 -0.04 2.88 2.95 1ykdA1 ASN 359 HB3 0.06 -0.08 0.01 -0.04 2.79 2.74 1ykdA1 ASN 359 HD21 0.08 -0.09 -0.13 -0.04 7.03 6.84 1ykdA1 ASN 359 HD22 0.10 -0.07 -0.20 -0.04 7.74 7.53 1ykdA1 GLY 360 H 0.07 0.31 -0.22 -0.55 8.43 8.04 1ykdA1 GLY 360 HA2 0.15 0.04 0.32 -0.51 4.01 4.01 1ykdA1 GLY 360 HA3 0.14 0.00 0.50 -0.51 4.01 4.15 1ykdA1 TYR 361 H 0.29 0.45 0.01 -0.55 8.29 8.48 1ykdA1 TYR 361 HA 0.21 0.18 0.69 -0.75 4.56 4.88 1ykdA1 TYR 361 HB2 0.10 0.10 -0.26 -0.04 3.06 2.96 1ykdA1 TYR 361 HB3 0.09 -0.07 -0.12 -0.04 2.98 2.84 1ykdA1 TYR 361 HD2 0.09 0.03 -0.10 -0.04 7.15 7.13 1ykdA1 TYR 361 HE2 0.03 -0.03 -0.08 -0.04 6.85 6.73 1ykdA1 ARG 362 H -1.24 0.23 -0.00 -0.55 8.46 6.89 1ykdA1 ARG 362 HA -0.00 0.09 0.57 -0.75 4.34 4.24 1ykdA1 ARG 362 HB2 -0.45 0.12 -0.25 -0.04 1.90 1.28 1ykdA1 ARG 362 HB3 -0.89 -0.04 -0.01 -0.04 1.80 0.82 1ykdA1 ARG 362 HG2 -0.30 0.11 -0.19 -0.04 1.67 1.25 1ykdA1 ARG 362 HG3 -0.32 -0.09 -0.37 -0.04 1.67 0.85 1ykdA1 ARG 362 HD2 -0.63 -0.03 -0.12 -0.04 3.22 2.40 1ykdA1 ARG 362 HD3 -0.17 0.03 -0.07 -0.04 3.22 2.97 1ykdA1 THR 363 H 0.09 0.20 0.01 -0.55 8.28 8.03 1ykdA1 THR 363 HA -0.12 0.09 0.75 -0.75 4.39 4.36 1ykdA1 THR 363 HB 0.23 -0.01 0.06 -0.04 4.32 4.56 1ykdA1 THR 363 HG23 0.09 -0.01 -0.12 -0.04 1.22 1.14 1ykdA1 CYS 364 H -0.13 0.10 0.27 -0.55 8.50 8.19 1ykdA1 CYS 364 HA -0.11 0.07 0.93 -0.75 4.58 4.71 1ykdA1 CYS 364 HB2 0.03 0.06 0.19 -0.04 2.97 3.22 1ykdA1 CYS 364 HB3 0.35 0.04 0.12 -0.04 2.97 3.43 1ykdA1 SER 365 H -0.04 0.07 0.36 -0.55 8.46 8.30 1ykdA1 SER 365 HA -0.01 0.31 0.53 -0.75 4.49 4.57 1ykdA1 SER 365 HB2 0.00 -0.07 0.30 -0.04 3.95 4.14 1ykdA1 SER 365 HB3 0.01 0.23 0.19 -0.04 3.93 4.32 1ykdA1 LEU 366 H 0.09 0.57 0.29 -0.55 8.37 8.77 1ykdA1 LEU 366 HA 0.08 0.30 0.98 -0.75 4.35 4.95 1ykdA1 LEU 366 HB2 -0.11 -0.05 -0.45 -0.04 1.64 0.99 1ykdA1 LEU 366 HB3 -0.27 -0.05 0.01 -0.04 1.64 1.28 1ykdA1 LEU 366 HG -0.08 0.04 -0.18 -0.04 1.64 1.38 1ykdA1 LEU 366 HD13 0.05 0.04 -0.05 -0.04 0.93 0.92 1ykdA1 LEU 366 HD23 -0.11 -0.03 -0.12 -0.04 0.89 0.59 1ykdA1 LEU 367 H -0.30 0.58 0.31 -0.55 8.37 8.42 1ykdA1 LEU 367 HA -0.15 0.22 1.02 -0.75 4.35 4.68 1ykdA1 LEU 367 HB2 -0.52 -0.03 0.01 -0.04 1.64 1.06 1ykdA1 LEU 367 HB3 -0.77 -0.05 0.18 -0.04 1.64 0.95 1ykdA1 LEU 367 HG -0.20 0.00 -0.29 -0.04 1.64 1.11 1ykdA1 LEU 367 HD13 -0.08 0.03 -0.10 -0.04 0.93 0.73 1ykdA1 LEU 367 HD23 -0.21 -0.01 -0.19 -0.04 0.89 0.45 1ykdA1 CYS 368 H -0.10 0.75 0.29 -0.55 8.50 8.90 1ykdA1 CYS 368 HA -0.06 0.34 0.99 -0.75 4.58 5.10 1ykdA1 CYS 368 HB2 -0.05 0.00 0.14 -0.04 2.97 3.02 1ykdA1 CYS 368 HB3 -0.05 0.00 -0.08 -0.04 2.97 2.79 1ykdA1 MET 369 H -0.05 0.59 0.29 -0.55 8.47 8.75 1ykdA1 MET 369 HA -0.04 0.15 0.94 -0.75 4.52 4.81 1ykdA1 MET 369 HB2 -0.04 -0.06 -0.05 -0.04 2.15 1.97 1ykdA1 MET 369 HB3 -0.02 0.12 -0.02 -0.04 2.03 2.07 1ykdA1 MET 369 HG2 -0.03 0.04 -0.20 -0.04 2.63 2.40 1ykdA1 MET 369 HG3 -0.07 -0.11 -0.59 -0.04 2.56 1.75 1ykdA1 MET 369 HE3 0.01 0.00 -0.05 -0.04 2.10 2.02 1ykdA1 PRO 370 HA -0.22 0.17 0.60 -0.51 4.44 4.47 1ykdA1 PRO 370 HB2 -0.87 0.04 -0.12 -0.04 2.28 1.29 1ykdA1 PRO 370 HB3 -0.22 0.03 -0.11 -0.04 2.02 1.69 1ykdA1 PRO 370 HG2 0.15 0.02 -0.01 -0.04 2.03 2.15 1ykdA1 PRO 370 HG3 0.09 0.21 -0.27 -0.04 2.03 2.02 1ykdA1 PRO 370 HD2 0.01 0.06 0.16 -0.04 3.68 3.87 1ykdA1 PRO 370 HD3 -0.01 0.11 -0.02 -0.04 3.65 3.68 1ykdA1 VAL 371 H -0.35 0.58 0.29 -0.55 8.24 8.21 1ykdA1 VAL 371 HA -0.12 0.14 0.77 -0.75 4.13 4.17 1ykdA1 VAL 371 HB -0.13 -0.11 -0.01 -0.04 2.12 1.83 1ykdA1 VAL 371 HG13 -0.05 0.05 -0.12 -0.04 0.97 0.82 1ykdA1 VAL 371 HG23 -0.07 0.00 -0.23 -0.04 0.95 0.61 1ykdA1 PHE 372 H 0.08 0.20 0.11 -0.55 8.34 8.17 1ykdA1 PHE 372 HA -0.00 0.21 0.81 -0.75 4.62 4.88 1ykdA1 PHE 372 HB2 -0.01 0.04 -0.04 -0.04 3.15 3.10 1ykdA1 PHE 372 HB3 -0.00 -0.14 -0.08 -0.04 3.06 2.80 1ykdA1 PHE 372 HD2 -0.01 -0.03 -0.46 -0.04 7.28 6.74 1ykdA1 PHE 372 HE2 -0.01 0.04 -0.08 -0.04 7.38 7.30 1ykdA1 PHE 372 HZ -0.01 0.24 0.05 -0.04 7.32 7.57 1ykdA1 ASN 373 H 0.22 0.18 0.10 -0.55 8.53 8.49 1ykdA1 ASN 373 HA 0.06 0.18 0.48 -0.75 4.76 4.73 1ykdA1 ASN 373 HB2 0.10 0.17 0.18 -0.04 2.88 3.28 1ykdA1 ASN 373 HB3 0.06 -0.44 0.14 -0.04 2.79 2.51 1ykdA1 ASN 373 HD21 0.04 0.05 0.00 -0.04 7.03 7.08 1ykdA1 ASN 373 HD22 0.05 -0.00 -0.00 -0.04 7.74 7.75 1ykdA1 GLY 374 H 0.04 0.17 0.15 -0.55 8.43 8.24 1ykdA1 GLY 374 HA2 0.02 0.19 0.74 -0.51 4.01 4.44 1ykdA1 GLY 374 HA3 0.02 0.06 0.34 -0.51 4.01 3.92 1ykdA1 ASP 375 H 0.03 -0.00 -0.09 -0.55 8.40 7.80 1ykdA1 ASP 375 HA -0.00 0.29 0.82 -0.75 4.63 4.98 1ykdA1 ASP 375 HB2 0.01 0.07 0.17 -0.04 2.71 2.91 1ykdA1 ASP 375 HB3 0.01 0.05 -0.03 -0.04 2.70 2.69 1ykdA1 GLN 376 H -0.00 0.23 -0.39 -0.55 8.47 7.76 1ykdA1 GLN 376 HA -0.15 0.03 0.18 -0.75 4.36 3.67 1ykdA1 GLN 376 HB2 -0.06 0.15 -0.29 -0.04 2.15 1.90 1ykdA1 GLN 376 HB3 -0.17 0.03 0.13 -0.04 2.02 1.97 1ykdA1 GLN 376 HG2 -0.25 0.02 -0.03 -0.04 2.40 2.10 1ykdA1 GLN 376 HG3 -0.13 -0.02 -0.11 -0.04 2.39 2.09 1ykdA1 GLN 376 HE21 -0.05 -0.00 -0.05 -0.04 6.97 6.83 1ykdA1 GLN 376 HE22 -0.07 0.02 -0.06 -0.04 7.69 7.55 1ykdA1 GLU 377 H 0.11 -0.11 -0.44 -0.55 8.60 7.61 1ykdA1 GLU 377 HA 0.14 0.20 0.78 -0.75 4.29 4.65 1ykdA1 GLU 377 HB2 0.06 0.08 0.02 -0.04 2.09 2.21 1ykdA1 GLU 377 HB3 0.08 -0.15 0.05 -0.04 1.99 1.92 1ykdA1 GLU 377 HG2 0.06 0.14 -0.27 -0.04 2.34 2.23 1ykdA1 GLU 377 HG3 0.07 0.04 0.03 -0.04 2.34 2.43 1ykdA1 LEU 378 H 0.15 0.21 0.16 -0.55 8.37 8.34 1ykdA1 LEU 378 HA -0.20 0.11 0.55 -0.75 4.35 4.05 1ykdA1 LEU 378 HB2 0.00 0.04 0.12 -0.04 1.64 1.77 1ykdA1 LEU 378 HB3 -0.03 0.03 0.14 -0.04 1.64 1.74 1ykdA1 LEU 378 HG -0.36 0.05 0.19 -0.04 1.64 1.47 1ykdA1 LEU 378 HD13 -0.36 0.01 0.00 -0.04 0.93 0.53 1ykdA1 LEU 378 HD23 -0.11 0.03 -0.14 -0.04 0.89 0.63 1ykdA1 ILE 379 H -0.13 0.60 0.43 -0.55 8.25 8.60 1ykdA1 ILE 379 HA -0.01 0.15 0.89 -0.75 4.18 4.45 1ykdA1 ILE 379 HB -0.01 -0.04 0.10 -0.04 1.89 1.90 1ykdA1 ILE 379 HG12 -0.02 0.01 -0.29 -0.04 1.49 1.15 1ykdA1 ILE 379 HG13 -0.05 0.00 -0.34 -0.04 1.21 0.77 1ykdA1 ILE 379 HG23 0.03 0.04 -0.21 -0.04 0.93 0.75 1ykdA1 ILE 379 HD13 -0.00 -0.02 -0.12 -0.04 0.88 0.69 1ykdA1 GLY 380 H -0.15 0.31 0.30 -0.55 8.43 8.34 1ykdA1 GLY 380 HA2 -0.06 0.12 0.44 -0.51 4.01 3.99 1ykdA1 GLY 380 HA3 -0.08 0.05 0.45 -0.51 4.01 3.91 1ykdA1 VAL 381 H 0.01 0.58 0.25 -0.55 8.24 8.54 1ykdA1 VAL 381 HA -0.08 0.24 0.82 -0.75 4.13 4.36 1ykdA1 VAL 381 HB -0.02 -0.09 0.01 -0.04 2.12 1.97 1ykdA1 VAL 381 HG13 -0.08 -0.00 -0.22 -0.04 0.97 0.63 1ykdA1 VAL 381 HG23 -0.12 0.01 -0.34 -0.04 0.95 0.46 1ykdA1 THR 382 H -0.03 0.51 0.24 -0.55 8.28 8.45 1ykdA1 THR 382 HA 0.04 0.27 1.13 -0.75 4.39 5.08 1ykdA1 THR 382 HB -0.04 0.03 0.04 -0.04 4.32 4.31 1ykdA1 THR 382 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.09 1ykdA1 GLN 383 H 0.03 0.61 0.37 -0.55 8.47 8.93 1ykdA1 GLN 383 HA -0.05 0.41 0.88 -0.75 4.36 4.85 1ykdA1 GLN 383 HB2 0.17 -0.06 0.01 -0.04 2.15 2.23 1ykdA1 GLN 383 HB3 0.06 0.01 -0.12 -0.04 2.02 1.93 1ykdA1 GLN 383 HG2 0.03 0.06 -0.09 -0.04 2.40 2.36 1ykdA1 GLN 383 HG3 0.24 -0.00 -0.47 -0.04 2.39 2.11 1ykdA1 GLN 383 HE21 0.03 -0.13 -0.13 -0.04 6.97 6.70 1ykdA1 GLN 383 HE22 -0.01 0.05 -0.22 -0.04 7.69 7.47 1ykdA1 LEU 384 H -0.24 0.49 0.28 -0.55 8.37 8.36 1ykdA1 LEU 384 HA -0.11 0.25 0.87 -0.75 4.35 4.60 1ykdA1 LEU 384 HB2 -0.94 -0.12 0.11 -0.04 1.64 0.65 1ykdA1 LEU 384 HB3 -0.31 0.07 -0.06 -0.04 1.64 1.31 1ykdA1 LEU 384 HG -0.25 -0.03 -0.07 -0.04 1.64 1.24 1ykdA1 LEU 384 HD13 -0.24 0.00 -0.09 -0.04 0.93 0.56 1ykdA1 LEU 384 HD23 -0.15 0.03 -0.08 -0.04 0.89 0.65 1ykdA1 VAL 385 H 0.04 0.79 0.16 -0.55 8.24 8.68 1ykdA1 VAL 385 HA 0.09 0.14 0.81 -0.75 4.13 4.42 1ykdA1 VAL 385 HB 0.03 -0.01 0.01 -0.04 2.12 2.12 1ykdA1 VAL 385 HG13 0.15 0.00 -0.10 -0.04 0.97 0.98 1ykdA1 VAL 385 HG23 0.05 0.01 -0.35 -0.04 0.95 0.62 1ykdA1 ASN 386 H 0.12 0.50 0.25 -0.55 8.53 8.85 1ykdA1 ASN 386 HA -0.19 -0.03 0.50 -0.75 4.76 4.28 1ykdA1 ASN 386 HB2 -0.48 0.09 -0.06 -0.04 2.88 2.39 1ykdA1 ASN 386 HB3 -1.09 0.14 0.10 -0.04 2.79 1.89 1ykdA1 ASN 386 HD21 -0.70 0.39 0.24 -0.04 7.03 6.92 1ykdA1 ASN 386 HD22 -0.81 0.00 -0.01 -0.04 7.74 6.88 1ykdA1 LYS 387 H -0.62 -0.05 -0.07 -0.55 8.42 7.13 1ykdA1 LYS 387 HA -0.35 0.22 0.51 -0.75 4.32 3.95 1ykdA1 LYS 387 HB2 -1.70 -0.16 -0.25 -0.04 1.87 -0.28 1ykdA1 LYS 387 HB3 -0.54 -0.07 -0.42 -0.04 1.79 0.72 1ykdA1 LYS 387 HG2 -0.33 0.01 -0.25 -0.04 1.46 0.86 1ykdA1 LYS 387 HG3 -0.25 0.24 -0.32 -0.04 1.46 1.10 1ykdA1 LYS 387 HD2 -0.27 0.16 -0.05 -0.04 1.69 1.49 1ykdA1 LYS 387 HD3 -0.38 -0.22 -0.10 -0.04 1.68 0.94 1ykdA1 LYS 387 HE2 -0.11 -0.10 -0.01 -0.04 2.99 2.73 1ykdA1 LYS 387 HE3 -0.09 0.13 0.02 -0.04 2.99 3.01 1ykdA1 LYS 388 H -0.07 0.67 0.33 -0.55 8.42 8.80 1ykdA1 LYS 388 HA 0.09 0.17 0.69 -0.75 4.32 4.51 1ykdA1 LYS 388 HB2 0.03 0.02 0.12 -0.04 1.87 1.99 1ykdA1 LYS 388 HB3 0.07 0.09 -0.02 -0.04 1.79 1.90 1ykdA1 LYS 388 HG2 0.25 -0.02 -0.02 -0.04 1.46 1.63 1ykdA1 LYS 388 HG3 0.08 0.02 -0.09 -0.04 1.46 1.42 1ykdA1 LYS 388 HD2 0.10 0.01 -0.04 -0.04 1.69 1.72 1ykdA1 LYS 388 HD3 0.17 -0.07 -0.05 -0.04 1.68 1.69 1ykdA1 LYS 388 HE2 0.07 0.04 -0.38 -0.04 2.99 2.68 1ykdA1 LYS 388 HE3 0.05 0.01 -0.27 -0.04 2.99 2.74 1ykdA1 LYS 389 H -0.07 0.46 0.09 -0.55 8.42 8.34 1ykdA1 LYS 389 HA -0.06 -0.04 0.54 -0.75 4.32 4.00 1ykdA1 LYS 389 HB2 -0.22 -0.02 -0.12 -0.04 1.87 1.47 1ykdA1 LYS 389 HB3 -0.26 -0.03 -0.01 -0.04 1.79 1.45 1ykdA1 LYS 389 HG2 0.08 0.17 -0.07 -0.04 1.46 1.59 1ykdA1 LYS 389 HG3 -0.07 -0.08 0.08 -0.04 1.46 1.35 1ykdA1 LYS 389 HD2 -0.22 0.10 0.11 -0.04 1.69 1.64 1ykdA1 LYS 389 HD3 -0.27 0.01 -0.02 -0.04 1.68 1.36 1ykdA1 LYS 389 HE2 0.12 0.02 0.00 -0.04 2.99 3.09 1ykdA1 LYS 389 HE3 -0.03 -0.05 0.04 -0.04 2.99 2.91 1ykdA1 THR 390 H 0.02 0.03 0.13 -0.55 8.28 7.91 1ykdA1 THR 390 HA 0.05 0.07 0.46 -0.75 4.39 4.22 1ykdA1 THR 390 HB 0.02 -0.03 0.09 -0.04 4.32 4.36 1ykdA1 THR 390 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.16 1ykdA1 GLY 391 H 0.03 0.11 0.16 -0.55 8.43 8.19 1ykdA1 GLY 391 HA2 -0.10 -0.06 0.29 -0.51 4.01 3.63 1ykdA1 GLY 391 HA3 -0.18 0.21 0.80 -0.51 4.01 4.33 1ykdA1 GLU 392 H -0.39 0.12 0.14 -0.55 8.60 7.92 1ykdA1 GLU 392 HA -0.14 0.17 0.87 -0.75 4.29 4.45 1ykdA1 GLU 392 HB2 -0.22 -0.03 0.11 -0.04 2.09 1.91 1ykdA1 GLU 392 HB3 -0.13 0.04 0.01 -0.04 1.99 1.86 1ykdA1 GLU 392 HG2 -0.12 -0.09 -0.05 -0.04 2.34 2.05 1ykdA1 GLU 392 HG3 -0.09 -0.00 0.00 -0.04 2.34 2.21 1ykdA1 PHE 393 H 0.02 0.31 0.16 -0.55 8.34 8.28 1ykdA1 PHE 393 HA -0.05 0.12 0.67 -0.75 4.62 4.61 1ykdA1 PHE 393 HB2 -0.09 0.01 -0.08 -0.04 3.15 2.95 1ykdA1 PHE 393 HB3 -0.09 -0.01 0.03 -0.04 3.06 2.95 1ykdA1 PHE 393 HD2 -0.06 0.02 -0.19 -0.04 7.28 7.01 1ykdA1 PHE 393 HE2 -0.06 0.09 -0.36 -0.04 7.38 7.01 1ykdA1 PHE 393 HZ -0.07 0.04 -0.14 -0.04 7.32 7.12 1ykdA1 PRO 394 HA 0.03 0.10 0.56 -0.51 4.44 4.62 1ykdA1 PRO 394 HB2 0.01 0.13 -0.02 -0.04 2.28 2.36 1ykdA1 PRO 394 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 1ykdA1 PRO 394 HG2 0.02 0.02 0.06 -0.04 2.03 2.10 1ykdA1 PRO 394 HG3 0.02 0.03 0.06 -0.04 2.03 2.09 1ykdA1 PRO 394 HD2 0.11 0.04 0.17 -0.04 3.68 3.97 1ykdA1 PRO 394 HD3 0.09 0.13 0.20 -0.04 3.65 4.02 1ykdA1 PRO 395 HA 0.04 0.02 0.49 -0.51 4.44 4.48 1ykdA1 PRO 395 HB2 0.03 0.07 -0.04 -0.04 2.28 2.31 1ykdA1 PRO 395 HB3 0.07 0.03 0.13 -0.04 2.02 2.20 1ykdA1 PRO 395 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 1ykdA1 PRO 395 HG3 0.04 0.05 0.11 -0.04 2.03 2.18 1ykdA1 PRO 395 HD2 0.01 0.06 0.21 -0.04 3.68 3.93 1ykdA1 PRO 395 HD3 0.02 0.14 0.23 -0.04 3.65 4.01 1ykdA1 TYR 396 H 0.12 0.07 0.15 -0.55 8.29 8.07 1ykdA1 TYR 396 HA -0.08 0.03 0.52 -0.75 4.56 4.28 1ykdA1 TYR 396 HB2 -0.17 -0.02 0.09 -0.04 3.06 2.93 1ykdA1 TYR 396 HB3 0.07 0.00 0.10 -0.04 2.98 3.11 1ykdA1 TYR 396 HD2 0.03 0.02 -0.09 -0.04 7.15 7.07 1ykdA1 TYR 396 HE2 0.09 0.14 -0.38 -0.04 6.85 6.66 1ykdA1 ASN 397 H -0.55 0.16 0.11 -0.55 8.53 7.71 1ykdA1 ASN 397 HA -0.24 0.26 0.85 -0.75 4.76 4.87 1ykdA1 ASN 397 HB2 -0.12 0.12 -0.03 -0.04 2.88 2.80 1ykdA1 ASN 397 HB3 -0.18 -0.05 0.15 -0.04 2.79 2.67 1ykdA1 ASN 397 HD21 -0.04 0.00 -0.00 -0.04 7.03 6.95 1ykdA1 ASN 397 HD22 -0.05 0.03 -0.01 -0.04 7.74 7.68 1ykdA1 PRO 398 HA -0.06 0.08 0.30 -0.51 4.44 4.25 1ykdA1 PRO 398 HB2 0.05 0.04 0.01 -0.04 2.28 2.34 1ykdA1 PRO 398 HB3 0.17 0.04 0.07 -0.04 2.02 2.26 1ykdA1 PRO 398 HG2 -0.00 -0.02 0.08 -0.04 2.03 2.04 1ykdA1 PRO 398 HG3 0.06 0.13 0.13 -0.04 2.03 2.31 1ykdA1 PRO 398 HD2 -0.10 0.07 0.25 -0.04 3.68 3.87 1ykdA1 PRO 398 HD3 -0.07 0.29 0.10 -0.04 3.65 3.93 1ykdA1 GLU 399 H -0.07 0.08 -0.37 -0.55 8.60 7.68 1ykdA1 GLU 399 HA 0.05 0.12 0.52 -0.75 4.29 4.23 1ykdA1 GLU 399 HB2 -0.02 -0.01 -0.01 -0.04 2.09 2.01 1ykdA1 GLU 399 HB3 0.01 0.02 0.07 -0.04 1.99 2.06 1ykdA1 GLU 399 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.24 1ykdA1 GLU 399 HG3 -0.01 0.01 0.01 -0.04 2.34 2.30 1ykdA1 THR 400 H -0.07 0.43 -0.25 -0.55 8.28 7.85 1ykdA1 THR 400 HA 0.04 0.14 0.65 -0.75 4.39 4.47 1ykdA1 THR 400 HB 0.02 -0.06 0.10 -0.04 4.32 4.34 1ykdA1 THR 400 HG23 -0.05 -0.02 0.00 -0.04 1.22 1.11 1ykdA1 TRP 401 H 0.31 0.32 -0.38 -0.55 7.97 7.67 1ykdA1 TRP 401 HA 0.14 -0.04 0.30 -0.75 4.62 4.27 1ykdA1 TRP 401 HB2 0.18 0.07 0.10 -0.04 3.23 3.54 1ykdA1 TRP 401 HB3 0.10 0.04 0.06 -0.04 3.23 3.38 1ykdA1 TRP 401 HD1 0.20 0.09 -0.04 -0.04 7.22 7.43 1ykdA1 TRP 401 HE1 0.37 -0.07 0.03 -0.04 10.20 10.48 1ykdA1 TRP 401 HE3 0.08 0.03 -0.41 -0.04 7.59 7.25 1ykdA1 TRP 401 HZ2 0.08 -0.05 0.03 -0.04 7.44 7.46 1ykdA1 TRP 401 HZ3 0.06 -0.02 -0.06 -0.04 7.13 7.06 1ykdA1 TRP 401 HH2 0.04 -0.04 -0.02 -0.04 7.19 7.13 1ykdA1 PRO 402 HA -1.49 0.04 0.26 -0.51 4.44 2.74 1ykdA1 PRO 402 HB2 -0.71 -0.03 0.14 -0.04 2.28 1.64 1ykdA1 PRO 402 HB3 -2.71 0.02 0.07 -0.04 2.02 -0.64 1ykdA1 PRO 402 HG2 -0.36 -0.01 -0.06 -0.04 2.03 1.57 1ykdA1 PRO 402 HG3 -0.53 0.01 0.05 -0.04 2.03 1.52 1ykdA1 PRO 402 HD2 -0.17 0.08 0.08 -0.04 3.68 3.63 1ykdA1 PRO 402 HD3 -0.15 0.13 0.41 -0.04 3.65 4.00 1ykdA1 ILE 403 H -0.10 0.63 0.13 -0.55 8.25 8.36 1ykdA1 ILE 403 HA -0.13 -0.03 0.40 -0.75 4.18 3.67 1ykdA1 ILE 403 HB -0.00 0.06 0.05 -0.04 1.89 1.96 1ykdA1 ILE 403 HG12 -0.05 0.16 0.03 -0.04 1.49 1.59 1ykdA1 ILE 403 HG13 -0.02 -0.04 0.01 -0.04 1.21 1.12 1ykdA1 ILE 403 HG23 -0.02 -0.02 -0.20 -0.04 0.93 0.65 1ykdA1 ILE 403 HD13 -0.06 -0.02 -0.04 -0.04 0.88 0.72 1ykdA1 ALA 404 H -0.10 0.08 0.16 -0.55 8.40 8.00 1ykdA1 ALA 404 HA -0.10 0.11 0.50 -0.75 4.34 4.10 1ykdA1 ALA 404 HB3 0.08 -0.00 0.04 -0.04 1.41 1.48 1ykdA1 PRO 405 HA -0.08 0.11 0.51 -0.51 4.44 4.47 1ykdA1 PRO 405 HB2 -0.32 -0.07 -0.02 -0.04 2.28 1.83 1ykdA1 PRO 405 HB3 0.01 0.09 0.06 -0.04 2.02 2.13 1ykdA1 PRO 405 HG2 -0.57 -0.07 0.02 -0.04 2.03 1.38 1ykdA1 PRO 405 HG3 -0.25 0.05 0.04 -0.04 2.03 1.83 1ykdA1 PRO 405 HD2 -0.06 0.03 0.15 -0.04 3.68 3.76 1ykdA1 PRO 405 HD3 -0.04 0.31 0.17 -0.04 3.65 4.05 1ykdA1 GLU 406 H -0.19 0.19 0.14 -0.55 8.60 8.20 1ykdA1 GLU 406 HA -0.30 0.10 0.31 -0.75 4.29 3.64 1ykdA1 GLU 406 HB2 -0.14 0.02 0.13 -0.04 2.09 2.06 1ykdA1 GLU 406 HB3 -0.30 0.02 0.07 -0.04 1.99 1.74 1ykdA1 GLU 406 HG2 -0.51 0.06 -0.13 -0.04 2.34 1.71 1ykdA1 GLU 406 HG3 -0.25 -0.01 0.12 -0.04 2.34 2.15 1ykdA1 CYS 407 H -0.60 0.06 -0.36 -0.55 8.50 7.06 1ykdA1 CYS 407 HA -1.18 0.16 0.29 -0.75 4.58 3.09 1ykdA1 CYS 407 HB2 -0.30 0.07 0.01 -0.04 2.97 2.71 1ykdA1 CYS 407 HB3 -0.39 0.02 -0.02 -0.04 2.97 2.53 1ykdA1 PHE 408 H -0.35 0.37 -0.49 -0.55 8.34 7.32 1ykdA1 PHE 408 HA -0.20 0.32 0.83 -0.75 4.62 4.81 1ykdA1 PHE 408 HB2 -0.16 0.07 0.03 -0.04 3.15 3.04 1ykdA1 PHE 408 HB3 -0.13 -0.16 0.19 -0.04 3.06 2.93 1ykdA1 PHE 408 HD2 -0.23 0.14 -0.13 -0.04 7.28 7.02 1ykdA1 PHE 408 HE2 -0.26 0.02 -0.02 -0.04 7.38 7.08 1ykdA1 PHE 408 HZ 0.05 -0.00 -0.00 -0.04 7.32 7.33 1ykdA1 GLN 409 H -0.36 0.48 -0.26 -0.55 8.47 7.79 1ykdA1 GLN 409 HA -1.36 0.03 0.72 -0.75 4.36 3.00 1ykdA1 GLN 409 HB2 -0.44 0.14 0.25 -0.04 2.15 2.06 1ykdA1 GLN 409 HB3 -0.72 -0.05 0.11 -0.04 2.02 1.32 1ykdA1 GLN 409 HG2 -0.89 -0.04 -0.09 -0.04 2.40 1.34 1ykdA1 GLN 409 HG3 -0.36 0.06 -0.10 -0.04 2.39 1.94 1ykdA1 GLN 409 HE21 -0.04 -0.02 -0.04 -0.04 6.97 6.82 1ykdA1 GLN 409 HE22 -0.02 0.10 -0.19 -0.04 7.69 7.54 1ykdA1 ALA 410 H -0.28 0.51 0.06 -0.55 8.40 8.15 1ykdA1 ALA 410 HA -0.18 0.04 0.46 -0.75 4.34 3.90 1ykdA1 ALA 410 HB3 -0.18 0.10 -0.36 -0.04 1.41 0.93 1ykdA1 SER 411 H -0.15 0.27 0.14 -0.55 8.46 8.17 1ykdA1 SER 411 HA -0.19 0.09 0.93 -0.75 4.49 4.57 1ykdA1 SER 411 HB2 -0.03 0.04 -0.00 -0.04 3.95 3.91 1ykdA1 SER 411 HB3 -0.01 0.08 0.12 -0.04 3.93 4.08 1ykdA1 PHE 412 H -0.03 0.08 0.09 -0.55 8.34 7.92 1ykdA1 PHE 412 HA -0.03 0.16 0.72 -0.75 4.62 4.72 1ykdA1 PHE 412 HB2 -0.04 -0.00 -0.03 -0.04 3.15 3.04 1ykdA1 PHE 412 HB3 -0.02 0.01 0.02 -0.04 3.06 3.03 1ykdA1 PHE 412 HD2 -0.04 0.01 -0.12 -0.04 7.28 7.09 1ykdA1 PHE 412 HE2 -0.06 0.09 -0.33 -0.04 7.38 7.04 1ykdA1 PHE 412 HZ -0.06 0.03 -0.67 -0.04 7.32 6.57 1ykdA1 ASP 413 H 0.13 0.07 0.16 -0.55 8.40 8.22 1ykdA1 ASP 413 HA 0.04 0.30 0.82 -0.75 4.63 5.04 1ykdA1 ASP 413 HB2 0.01 -0.08 0.19 -0.04 2.71 2.79 1ykdA1 ASP 413 HB3 0.01 0.17 -0.07 -0.04 2.70 2.77 1ykdA1 ARG 414 H 0.02 0.23 0.14 -0.55 8.46 8.30 1ykdA1 ARG 414 HA 0.03 0.12 0.46 -0.75 4.34 4.19 1ykdA1 ARG 414 HB2 -0.00 0.05 0.08 -0.04 1.90 1.99 1ykdA1 ARG 414 HB3 -0.00 0.07 0.12 -0.04 1.80 1.94 1ykdA1 ARG 414 HG2 0.00 -0.10 0.09 -0.04 1.67 1.63 1ykdA1 ARG 414 HG3 0.01 0.03 -0.17 -0.04 1.67 1.50 1ykdA1 ARG 414 HD2 -0.03 0.03 0.00 -0.04 3.22 3.18 1ykdA1 ARG 414 HD3 -0.04 0.02 -0.02 -0.04 3.22 3.15 1ykdA1 ASN 415 H 0.05 0.10 -0.14 -0.55 8.53 7.99 1ykdA1 ASN 415 HA 0.15 0.12 0.57 -0.75 4.76 4.84 1ykdA1 ASN 415 HB2 0.03 -0.02 0.06 -0.04 2.88 2.91 1ykdA1 ASN 415 HB3 0.06 0.09 -0.04 -0.04 2.79 2.86 1ykdA1 ASN 415 HD21 0.03 0.03 0.01 -0.04 7.03 7.06 1ykdA1 ASN 415 HD22 0.00 0.05 0.01 -0.04 7.74 7.76 1ykdA1 ASP 416 H 0.08 0.05 -0.20 -0.55 8.40 7.79 1ykdA1 ASP 416 HA 0.11 0.12 0.39 -0.75 4.63 4.50 1ykdA1 ASP 416 HB2 0.15 0.10 0.12 -0.04 2.71 3.04 1ykdA1 ASP 416 HB3 0.14 0.05 0.01 -0.04 2.70 2.85 1ykdA1 GLU 417 H 0.07 0.26 -0.33 -0.55 8.60 8.06 1ykdA1 GLU 417 HA 0.02 0.04 0.34 -0.75 4.29 3.94 1ykdA1 GLU 417 HB2 0.03 0.14 0.11 -0.04 2.09 2.33 1ykdA1 GLU 417 HB3 0.02 0.01 -0.06 -0.04 1.99 1.91 1ykdA1 GLU 417 HG2 -0.01 -0.02 -0.08 -0.04 2.34 2.19 1ykdA1 GLU 417 HG3 0.03 0.13 -0.03 -0.04 2.34 2.43 1ykdA1 GLU 418 H 0.08 0.39 -0.09 -0.55 8.60 8.43 1ykdA1 GLU 418 HA -0.00 0.05 0.47 -0.75 4.29 4.05 1ykdA1 GLU 418 HB2 0.07 0.06 0.20 -0.04 2.09 2.39 1ykdA1 GLU 418 HB3 -0.08 0.00 0.00 -0.04 1.99 1.87 1ykdA1 GLU 418 HG2 -0.00 -0.01 0.05 -0.04 2.34 2.34 1ykdA1 GLU 418 HG3 -0.03 -0.02 0.04 -0.04 2.34 2.29 1ykdA1 PHE 419 H 0.33 0.52 -0.18 -0.55 8.34 8.46 1ykdA1 PHE 419 HA 0.04 0.04 0.40 -0.75 4.62 4.34 1ykdA1 PHE 419 HB2 0.06 0.09 0.10 -0.04 3.15 3.36 1ykdA1 PHE 419 HB3 0.13 -0.00 -0.04 -0.04 3.06 3.11 1ykdA1 PHE 419 HD2 0.05 0.11 0.04 -0.04 7.28 7.44 1ykdA1 PHE 419 HE2 0.02 -0.02 -0.01 -0.04 7.38 7.33 1ykdA1 PHE 419 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.27 1ykdA1 MET 420 H 0.17 0.42 -0.32 -0.55 8.47 8.19 1ykdA1 MET 420 HA 0.37 0.04 0.50 -0.75 4.52 4.67 1ykdA1 MET 420 HB2 0.04 0.09 0.07 -0.04 2.15 2.31 1ykdA1 MET 420 HB3 0.04 0.13 0.07 -0.04 2.03 2.23 1ykdA1 MET 420 HG2 -0.05 -0.02 -0.11 -0.04 2.63 2.41 1ykdA1 MET 420 HG3 0.05 -0.08 -0.15 -0.04 2.56 2.34 1ykdA1 MET 420 HE3 -0.05 -0.01 -0.13 -0.04 2.10 1.87 1ykdA1 GLU 421 H 0.05 0.42 -0.38 -0.55 8.60 8.14 1ykdA1 GLU 421 HA 0.03 -0.00 0.23 -0.75 4.29 3.80 1ykdA1 GLU 421 HB2 0.00 0.08 0.14 -0.04 2.09 2.27 1ykdA1 GLU 421 HB3 -0.04 0.12 0.11 -0.04 1.99 2.15 1ykdA1 GLU 421 HG2 -0.01 0.01 0.01 -0.04 2.34 2.31 1ykdA1 GLU 421 HG3 -0.02 -0.04 -0.12 -0.04 2.34 2.12 1ykdA1 ALA 422 H -0.07 0.29 -0.29 -0.55 8.40 7.79 1ykdA1 ALA 422 HA -0.13 0.05 0.45 -0.75 4.34 3.96 1ykdA1 ALA 422 HB3 -0.32 0.04 0.05 -0.04 1.41 1.14 1ykdA1 PHE 423 H 0.03 0.33 -0.23 -0.55 8.34 7.91 1ykdA1 PHE 423 HA -0.02 0.06 0.60 -0.75 4.62 4.51 1ykdA1 PHE 423 HB2 -0.02 0.14 0.12 -0.04 3.15 3.36 1ykdA1 PHE 423 HB3 -0.02 -0.03 -0.02 -0.04 3.06 2.95 1ykdA1 PHE 423 HD2 0.01 0.03 0.09 -0.04 7.28 7.37 1ykdA1 PHE 423 HE2 0.05 0.02 -0.06 -0.04 7.38 7.35 1ykdA1 PHE 423 HZ 0.05 0.02 -0.10 -0.04 7.32 7.24 1ykdA1 ASN 424 H 0.10 0.48 -0.07 -0.55 8.53 8.49 1ykdA1 ASN 424 HA 0.03 -0.00 0.39 -0.75 4.76 4.42 1ykdA1 ASN 424 HB2 0.03 0.15 0.12 -0.04 2.88 3.13 1ykdA1 ASN 424 HB3 0.01 0.02 -0.03 -0.04 2.79 2.75 1ykdA1 ASN 424 HD21 0.01 -0.07 -0.18 -0.04 7.03 6.75 1ykdA1 ASN 424 HD22 0.02 0.02 -0.08 -0.04 7.74 7.67 1ykdA1 ILE 425 H -0.00 0.54 -0.16 -0.55 8.25 8.07 1ykdA1 ILE 425 HA 0.01 0.03 0.48 -0.75 4.18 3.94 1ykdA1 ILE 425 HB -0.05 0.10 0.14 -0.04 1.89 2.05 1ykdA1 ILE 425 HG12 0.01 -0.03 0.05 -0.04 1.49 1.48 1ykdA1 ILE 425 HG13 0.00 0.07 0.08 -0.04 1.21 1.32 1ykdA1 ILE 425 HG23 -0.03 0.02 -0.14 -0.04 0.93 0.74 1ykdA1 ILE 425 HD13 -0.03 -0.01 0.01 -0.04 0.88 0.81 1ykdA1 GLN 426 H -0.03 0.42 -0.23 -0.55 8.47 8.08 1ykdA1 GLN 426 HA -0.05 0.04 0.36 -0.75 4.36 3.95 1ykdA1 GLN 426 HB2 -0.01 0.08 0.18 -0.04 2.15 2.37 1ykdA1 GLN 426 HB3 -0.02 -0.06 0.02 -0.04 2.02 1.92 1ykdA1 GLN 426 HG2 -0.07 0.04 0.10 -0.04 2.40 2.44 1ykdA1 GLN 426 HG3 -0.11 0.12 0.15 -0.04 2.39 2.51 1ykdA1 GLN 426 HE21 -0.34 -0.05 -0.08 -0.04 6.97 6.47 1ykdA1 GLN 426 HE22 -0.31 0.09 -0.11 -0.04 7.69 7.32 1ykdA1 ALA 427 H 0.01 0.48 -0.30 -0.55 8.40 8.04 1ykdA1 ALA 427 HA -0.02 0.00 0.47 -0.75 4.34 4.04 1ykdA1 ALA 427 HB3 -0.02 0.03 0.06 -0.04 1.41 1.45 1ykdA1 GLY 428 H -0.02 0.49 -0.14 -0.55 8.43 8.21 1ykdA1 GLY 428 HA2 -0.02 -0.02 0.34 -0.51 4.01 3.79 1ykdA1 GLY 428 HA3 -0.01 0.15 0.31 -0.51 4.01 3.95 1ykdA1 VAL 429 H -0.03 0.62 -0.08 -0.55 8.24 8.20 1ykdA1 VAL 429 HA -0.03 0.01 0.42 -0.75 4.13 3.77 1ykdA1 VAL 429 HB -0.06 0.10 0.13 -0.04 2.12 2.24 1ykdA1 VAL 429 HG13 -0.11 -0.00 -0.15 -0.04 0.97 0.67 1ykdA1 VAL 429 HG23 -0.03 0.03 0.05 -0.04 0.95 0.95 1ykdA1 ALA 430 H -0.06 0.48 -0.27 -0.55 8.40 8.01 1ykdA1 ALA 430 HA -0.13 0.01 0.43 -0.75 4.34 3.89 1ykdA1 ALA 430 HB3 -0.06 0.03 0.10 -0.04 1.41 1.44 1ykdA1 LEU 431 H -0.04 0.60 -0.07 -0.55 8.37 8.31 1ykdA1 LEU 431 HA -0.02 -0.04 0.46 -0.75 4.35 4.00 1ykdA1 LEU 431 HB2 -0.02 0.14 0.15 -0.04 1.64 1.86 1ykdA1 LEU 431 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.56 1ykdA1 LEU 431 HG -0.04 0.08 0.06 -0.04 1.64 1.69 1ykdA1 LEU 431 HD13 -0.06 -0.00 -0.13 -0.04 0.93 0.70 1ykdA1 LEU 431 HD23 -0.04 -0.03 0.01 -0.04 0.89 0.78 1ykdA1 GLN 432 H -0.02 0.48 -0.21 -0.55 8.47 8.18 1ykdA1 GLN 432 HA 0.02 0.05 0.46 -0.75 4.36 4.13 1ykdA1 GLN 432 HB2 -0.00 0.14 0.13 -0.04 2.15 2.38 1ykdA1 GLN 432 HB3 0.02 -0.07 0.03 -0.04 2.02 1.96 1ykdA1 GLN 432 HG2 0.01 0.08 0.02 -0.04 2.40 2.47 1ykdA1 GLN 432 HG3 0.02 -0.09 0.02 -0.04 2.39 2.29 1ykdA1 GLN 432 HE21 0.03 -0.02 -0.00 -0.04 6.97 6.94 1ykdA1 GLN 432 HE22 0.02 0.03 -0.08 -0.04 7.69 7.61 1ykdA1 ASN 433 H -0.04 0.36 -0.15 -0.55 8.53 8.15 1ykdA1 ASN 433 HA 0.07 0.16 0.95 -0.75 4.76 5.19 1ykdA1 ASN 433 HB2 -0.19 0.19 0.05 -0.04 2.88 2.88 1ykdA1 ASN 433 HB3 0.01 -0.07 0.07 -0.04 2.79 2.76 1ykdA1 ASN 433 HD21 0.01 -0.07 -0.02 -0.04 7.03 6.91 1ykdA1 ASN 433 HD22 -0.05 0.45 0.16 -0.04 7.74 8.26 1ykdA1 ALA 434 H -0.03 0.55 0.08 -0.55 8.40 8.45 1ykdA1 ALA 434 HA -0.04 0.07 0.32 -0.75 4.34 3.93 1ykdA1 ALA 434 HB3 -0.02 0.01 0.13 -0.04 1.41 1.49 1ykdA1 GLN 435 H 0.05 0.17 -0.25 -0.55 8.47 7.90 1ykdA1 GLN 435 HA 0.05 0.07 0.45 -0.75 4.36 4.18 1ykdA1 GLN 435 HB2 0.05 0.05 0.06 -0.04 2.15 2.26 1ykdA1 GLN 435 HB3 0.04 0.03 -0.00 -0.04 2.02 2.05 1ykdA1 GLN 435 HG2 0.04 -0.01 0.03 -0.04 2.40 2.42 1ykdA1 GLN 435 HG3 0.04 -0.03 0.02 -0.04 2.39 2.38 1ykdA1 GLN 435 HE21 0.04 0.00 0.02 -0.04 6.97 6.99 1ykdA1 GLN 435 HE22 0.04 -0.04 0.02 -0.04 7.69 7.67 1ykdA1 LEU 436 H 0.11 0.16 -0.14 -0.55 8.37 7.95 1ykdA1 LEU 436 HA 0.06 0.06 0.56 -0.75 4.35 4.28 1ykdA1 LEU 436 HB2 0.08 -0.02 0.11 -0.04 1.64 1.77 1ykdA1 LEU 436 HB3 0.18 0.11 0.14 -0.04 1.64 2.03 1ykdA1 LEU 436 HG -0.01 0.03 -0.27 -0.04 1.64 1.36 1ykdA1 LEU 436 HD13 0.01 -0.01 0.05 -0.04 0.93 0.94 1ykdA1 LEU 436 HD23 0.04 -0.00 -0.00 -0.04 0.89 0.88 1ykdA1 PHE 437 H 0.37 0.47 -0.12 -0.55 8.34 8.51 1ykdA1 PHE 437 HA 0.01 0.01 0.36 -0.75 4.62 4.23 1ykdA1 PHE 437 HB2 0.01 0.01 0.10 -0.04 3.15 3.23 1ykdA1 PHE 437 HB3 0.01 0.14 -0.08 -0.04 3.06 3.08 1ykdA1 PHE 437 HD2 0.01 0.09 -0.12 -0.04 7.28 7.22 1ykdA1 PHE 437 HE2 0.00 0.02 0.00 -0.04 7.38 7.36 1ykdA1 PHE 437 HZ 0.00 -0.04 0.00 -0.04 7.32 7.24 1ykdA1 ALA 438 H 0.14 0.37 -0.24 -0.55 8.40 8.13 1ykdA1 ALA 438 HA 0.07 0.10 0.44 -0.75 4.34 4.20 1ykdA1 ALA 438 HB3 0.05 -0.00 0.10 -0.04 1.41 1.52 1ykdA1 THR 439 H 0.05 0.32 -0.17 -0.55 8.28 7.92 1ykdA1 THR 439 HA 0.02 -0.02 0.37 -0.75 4.39 4.00 1ykdA1 THR 439 HB 0.01 0.13 0.14 -0.04 4.32 4.56 1ykdA1 THR 439 HG23 0.01 -0.03 -0.01 -0.04 1.22 1.14 1ykdA1 VAL 440 H -0.01 0.38 -0.39 -0.55 8.24 7.67 1ykdA1 VAL 440 HA -0.04 -0.00 0.27 -0.75 4.13 3.60 1ykdA1 VAL 440 HB -0.14 0.17 0.10 -0.04 2.12 2.21 1ykdA1 VAL 440 HG13 -0.12 -0.03 0.04 -0.04 0.97 0.82 1ykdA1 VAL 440 HG23 -0.10 0.01 -0.01 -0.04 0.95 0.81