============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. PHE 6 1.000 3.399 58.612 -0.626 -99.200 -91.000 HIS 15 0.900 3.124 49.384 -2.492 -99.200 -91.000 TYR 25 0.840 10.825 59.929 -11.094 -99.200 -91.000 PHE 29 1.000 10.489 54.733 -8.546 -99.200 -91.000 TYR 33 0.840 3.825 54.816 -17.815 -99.200 -91.000 HIS 45 0.900 11.199 68.320 -13.093 -99.200 -91.000 HIS 48 0.900 9.170 65.125 -10.441 -99.200 -91.000 PHE 53 1.000 6.390 60.072 -9.239 -99.200 -91.000 PHE 54 1.000 -1.109 54.274 -12.104 -99.200 -91.000 PHE 67 1.000 -5.309 37.705 -10.768 -99.200 -91.000 TYR 69 0.840 -7.748 48.931 -9.553 -99.200 -91.000 TYR 70 0.840 -5.001 47.593 -13.334 -99.200 -91.000 HIS 71 0.900 -10.637 40.353 -11.583 -99.200 -91.000 PHE 77 1.000 -4.831 46.180 -18.467 -99.200 -91.000 TYR 81 0.840 -5.557 52.388 -17.203 -99.200 -91.000 HIS 87 0.900 -2.671 59.867 -26.915 -99.200 -91.000 TRP 91 1.040 -10.643 61.109 -26.654 -99.200 -91.000 TRP6 91 1.020 -11.085 58.795 -26.668 -99.200 -91.000 PHE 93 1.000 -14.895 61.105 -21.805 -99.200 -91.000 TRP 104 1.040 -15.168 60.683 -34.639 -99.200 -91.000 TRP6 104 1.020 -13.193 61.341 -35.775 -99.200 -91.000 TYR 110 0.840 -13.421 51.374 -31.208 -99.200 -91.000 PHE 125 1.000 -17.888 46.059 -17.024 -99.200 -91.000 TYR 134 0.840 -20.700 50.929 -16.542 -99.200 -91.000 TYR 135 0.840 -20.032 55.569 -8.659 -99.200 -91.000 PHE 145 1.000 -16.132 51.601 -18.903 -99.200 -91.000 TYR 152 0.840 -9.489 45.123 -18.826 -99.200 -91.000 HIS 169 0.900 -11.099 41.360 -27.047 -99.200 -91.000 HIS 173 0.900 -11.693 41.312 -18.167 -99.200 -91.000 HIS 189 0.900 -29.917 13.478 -44.342 -99.200 -91.000 TYR 205 0.840 -27.384 33.700 -33.073 -99.200 -91.000 TYR 211 0.840 -34.209 37.728 -27.580 -99.200 -91.000 TYR 231 0.840 -36.064 25.373 -31.739 -99.200 -91.000 PHE 239 1.000 -26.242 42.087 -22.077 -99.200 -91.000 TYR 249 0.840 -33.164 44.542 -38.264 -99.200 -91.000 PHE 256 1.000 -34.245 49.494 -31.112 -99.200 -91.000 TYR 262 0.840 -18.538 50.453 -40.095 -99.200 -91.000 TYR 266 0.840 -13.579 44.255 -41.926 -99.200 -91.000 HIS 270 0.900 -19.150 58.357 -37.404 -99.200 -91.000 TYR 271 0.840 -19.316 50.594 -35.099 -99.200 -91.000 HIS 273 0.900 -26.524 53.473 -28.484 -99.200 -91.000 TYR 281 0.840 -34.067 60.799 -27.582 -99.200 -91.000 HIS 287 0.900 -22.771 66.881 -33.794 -99.200 -91.000 TYR 294 0.840 -31.174 54.139 -38.983 -99.200 -91.000 PHE 302 1.000 -26.081 46.058 -27.360 -99.200 -91.000 TYR 303 0.840 -33.480 42.484 -29.647 -99.200 -91.000 TYR 308 0.840 -38.108 32.729 -25.250 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mj5A1 LYS 4 HA -0.01 -0.12 0.23 -0.75 4.32 3.66 3mj5A1 LYS 4 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.87 3mj5A1 LYS 4 HB3 -0.00 0.03 0.05 -0.04 1.79 1.82 3mj5A1 LYS 4 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.42 3mj5A1 LYS 4 HG3 -0.00 0.32 -0.06 -0.04 1.46 1.67 3mj5A1 LYS 4 HD2 -0.01 -0.33 0.13 -0.04 1.69 1.44 3mj5A1 LYS 4 HD3 -0.01 0.01 0.06 -0.04 1.68 1.71 3mj5A1 LYS 4 HE2 -0.00 0.03 0.01 -0.04 2.99 2.98 3mj5A1 LYS 4 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 3mj5A1 THR 5 H -0.01 0.02 0.11 -0.55 8.28 7.85 3mj5A1 THR 5 HA -0.03 -0.02 0.66 -0.75 4.39 4.24 3mj5A1 THR 5 HB -0.02 -0.00 -0.00 -0.04 4.32 4.25 3mj5A1 THR 5 HG23 -0.02 -0.03 0.05 -0.04 1.22 1.18 3mj5A1 ILE 6 H -0.01 0.40 0.28 -0.55 8.25 8.37 3mj5A1 ILE 6 HA 0.00 0.09 0.33 -0.75 4.18 3.84 3mj5A1 ILE 6 HB 0.02 0.24 -0.03 -0.04 1.89 2.09 3mj5A1 ILE 6 HG12 0.06 -0.03 0.04 -0.04 1.49 1.52 3mj5A1 ILE 6 HG13 0.02 0.01 0.10 -0.04 1.21 1.31 3mj5A1 ILE 6 HG23 0.04 0.01 -0.19 -0.04 0.93 0.75 3mj5A1 ILE 6 HD13 0.01 0.04 0.14 -0.04 0.88 1.03 3mj5A1 LYS 7 H -0.01 0.21 0.17 -0.55 8.42 8.23 3mj5A1 LYS 7 HA -0.04 0.26 1.07 -0.75 4.32 4.86 3mj5A1 LYS 7 HB2 -0.08 0.03 0.00 -0.04 1.87 1.78 3mj5A1 LYS 7 HB3 -0.04 -0.03 0.02 -0.04 1.79 1.71 3mj5A1 LYS 7 HG2 -0.11 -0.08 0.19 -0.04 1.46 1.42 3mj5A1 LYS 7 HG3 -0.28 0.02 -0.22 -0.04 1.46 0.94 3mj5A1 LYS 7 HD2 -0.06 0.01 -0.04 -0.04 1.69 1.56 3mj5A1 LYS 7 HD3 -0.03 0.00 0.00 -0.04 1.68 1.61 3mj5A1 LYS 7 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.94 3mj5A1 LYS 7 HE3 -0.05 0.00 -0.02 -0.04 2.99 2.88 3mj5A1 VAL 8 H -0.05 0.65 0.31 -0.55 8.24 8.60 3mj5A1 VAL 8 HA -0.21 0.03 0.82 -0.75 4.13 4.02 3mj5A1 VAL 8 HB 0.38 0.21 0.17 -0.04 2.12 2.84 3mj5A1 VAL 8 HG13 0.15 -0.05 -0.27 -0.04 0.97 0.75 3mj5A1 VAL 8 HG23 -0.01 0.01 -0.20 -0.04 0.95 0.70 3mj5A1 PHE 9 H 0.20 0.60 0.22 -0.55 8.34 8.81 3mj5A1 PHE 9 HA 0.03 0.25 0.88 -0.75 4.62 5.03 3mj5A1 PHE 9 HB2 0.04 0.04 -0.09 -0.04 3.15 3.10 3mj5A1 PHE 9 HB3 -0.00 -0.07 -0.12 -0.04 3.06 2.83 3mj5A1 PHE 9 HD2 0.01 0.03 -0.37 -0.04 7.28 6.91 3mj5A1 PHE 9 HE2 0.01 0.03 -0.11 -0.04 7.38 7.27 3mj5A1 PHE 9 HZ 0.01 0.01 -0.09 -0.04 7.32 7.21 3mj5A1 THR 10 H 0.14 0.38 0.32 -0.55 8.28 8.57 3mj5A1 THR 10 HA 0.03 0.36 1.17 -0.75 4.39 5.20 3mj5A1 THR 10 HB -0.26 0.04 -0.01 -0.04 4.32 4.05 3mj5A1 THR 10 HG23 -0.66 0.02 -0.24 -0.04 1.22 0.30 3mj5A1 THR 11 H -0.13 0.70 0.38 -0.55 8.28 8.68 3mj5A1 THR 11 HA -0.01 0.19 0.73 -0.75 4.39 4.55 3mj5A1 THR 11 HB -0.14 0.11 -0.26 -0.04 4.32 3.99 3mj5A1 THR 11 HG23 -0.56 0.06 -0.30 -0.04 1.22 0.37 3mj5A1 VAL 12 H -0.16 -0.03 0.27 -0.55 8.24 7.77 3mj5A1 VAL 12 HA -0.26 0.24 0.90 -0.75 4.13 4.27 3mj5A1 VAL 12 HB 0.18 0.03 0.14 -0.04 2.12 2.43 3mj5A1 VAL 12 HG13 -0.00 0.05 -0.18 -0.04 0.97 0.79 3mj5A1 VAL 12 HG23 0.08 0.01 -0.14 -0.04 0.95 0.86 3mj5A1 ASP 13 H -0.23 -0.18 0.26 -0.55 8.40 7.70 3mj5A1 ASP 13 HA -0.23 0.32 0.91 -0.75 4.63 4.88 3mj5A1 ASP 13 HB2 -1.63 0.10 0.10 -0.04 2.71 1.24 3mj5A1 ASP 13 HB3 -0.49 0.11 -0.04 -0.04 2.70 2.24 3mj5A1 ASN 14 H -0.30 -0.08 0.04 -0.55 8.53 7.64 3mj5A1 ASN 14 HA -0.15 0.05 0.15 -0.75 4.76 4.05 3mj5A1 ASN 14 HB2 0.22 -0.07 -0.66 -0.04 2.88 2.33 3mj5A1 ASN 14 HB3 0.01 0.23 0.14 -0.04 2.79 3.12 3mj5A1 ASN 14 HD21 0.06 -0.00 -0.03 -0.04 7.03 7.02 3mj5A1 ASN 14 HD22 0.07 0.04 -0.03 -0.04 7.74 7.78 3mj5A1 THR 15 H -0.26 -0.24 -0.42 -0.55 8.28 6.81 3mj5A1 THR 15 HA -0.13 0.25 0.79 -0.75 4.39 4.54 3mj5A1 THR 15 HB -0.22 -0.10 0.01 -0.04 4.32 3.97 3mj5A1 THR 15 HG23 -0.10 0.01 -0.04 -0.04 1.22 1.05 3mj5A1 ASN 16 H -0.19 -0.15 0.08 -0.55 8.53 7.72 3mj5A1 ASN 16 HA -0.20 0.23 0.86 -0.75 4.76 4.90 3mj5A1 ASN 16 HB2 -0.06 -0.14 0.16 -0.04 2.88 2.80 3mj5A1 ASN 16 HB3 -0.17 0.10 -0.00 -0.04 2.79 2.68 3mj5A1 ASN 16 HD21 -0.09 0.05 -0.11 -0.04 7.03 6.84 3mj5A1 ASN 16 HD22 -0.13 0.14 -0.20 -0.04 7.74 7.51 3mj5A1 LEU 17 H -0.30 0.23 0.16 -0.55 8.37 7.92 3mj5A1 LEU 17 HA -0.13 0.29 0.75 -0.75 4.35 4.51 3mj5A1 LEU 17 HB2 -0.37 0.03 0.00 -0.04 1.64 1.26 3mj5A1 LEU 17 HB3 -0.39 -0.03 -0.11 -0.04 1.64 1.07 3mj5A1 LEU 17 HG -0.15 -0.01 -0.26 -0.04 1.64 1.18 3mj5A1 LEU 17 HD13 -0.17 0.09 -0.79 -0.04 0.93 0.02 3mj5A1 LEU 17 HD23 -0.39 0.02 -0.16 -0.04 0.89 0.32 3mj5A1 HIS 18 H 0.12 0.24 0.24 -0.55 8.41 8.47 3mj5A1 HIS 18 HA 0.04 0.14 0.95 -0.75 4.63 5.00 3mj5A1 HIS 18 HB2 -0.04 -0.03 0.13 -0.04 3.26 3.28 3mj5A1 HIS 18 HB3 -0.01 0.05 -0.02 -0.04 3.20 3.17 3mj5A1 HIS 18 HD2 -0.08 0.23 -0.11 -0.04 6.97 6.97 3mj5A1 HIS 18 HE1 -0.03 -0.02 -0.12 -0.04 7.75 7.55 3mj5A1 THR 19 H 0.16 0.13 0.12 -0.55 8.28 8.14 3mj5A1 THR 19 HA 0.16 0.16 0.43 -0.75 4.39 4.39 3mj5A1 THR 19 HB 0.09 -0.02 0.07 -0.04 4.32 4.42 3mj5A1 THR 19 HG23 -0.04 0.00 -0.08 -0.04 1.22 1.07 3mj5A1 GLN 20 H -0.03 0.73 0.40 -0.55 8.47 9.04 3mj5A1 GLN 20 HA 0.05 0.11 0.96 -0.75 4.36 4.72 3mj5A1 GLN 20 HB2 0.04 -0.03 -0.03 -0.04 2.15 2.08 3mj5A1 GLN 20 HB3 0.16 0.05 -0.07 -0.04 2.02 2.11 3mj5A1 GLN 20 HG2 0.03 0.06 -0.79 -0.04 2.40 1.65 3mj5A1 GLN 20 HG3 -0.18 -0.05 -0.14 -0.04 2.39 1.98 3mj5A1 GLN 20 HE21 -0.03 -0.05 -0.05 -0.04 6.97 6.81 3mj5A1 GLN 20 HE22 -0.00 -0.05 -0.15 -0.04 7.69 7.45 3mj5A1 LEU 21 H 0.05 0.14 0.14 -0.55 8.37 8.15 3mj5A1 LEU 21 HA 0.01 0.14 0.75 -0.75 4.35 4.50 3mj5A1 LEU 21 HB2 0.02 -0.01 0.18 -0.04 1.64 1.79 3mj5A1 LEU 21 HB3 0.01 -0.01 -0.04 -0.04 1.64 1.55 3mj5A1 LEU 21 HG 0.01 -0.01 0.01 -0.04 1.64 1.62 3mj5A1 LEU 21 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 3mj5A1 LEU 21 HD23 -0.00 -0.00 -0.09 -0.04 0.89 0.76 3mj5A1 VAL 22 H 0.01 1.18 0.45 -0.55 8.24 9.33 3mj5A1 VAL 22 HA -0.05 0.15 0.75 -0.75 4.13 4.23 3mj5A1 VAL 22 HB -0.01 -0.07 0.03 -0.04 2.12 2.03 3mj5A1 VAL 22 HG13 -0.11 0.03 -0.21 -0.04 0.97 0.64 3mj5A1 VAL 22 HG23 0.09 0.02 -0.16 -0.04 0.95 0.87 3mj5A1 ASP 23 H -0.10 0.22 0.09 -0.55 8.40 8.06 3mj5A1 ASP 23 HA -0.06 -0.02 0.42 -0.75 4.63 4.22 3mj5A1 ASP 23 HB2 -0.06 0.06 0.10 -0.04 2.71 2.77 3mj5A1 ASP 23 HB3 -0.11 -0.01 0.13 -0.04 2.70 2.66 3mj5A1 MET 24 H -0.05 0.10 0.08 -0.55 8.47 8.05 3mj5A1 MET 24 HA -0.09 0.07 0.25 -0.75 4.52 3.99 3mj5A1 MET 24 HB2 -0.03 0.90 0.27 -0.04 2.15 3.25 3mj5A1 MET 24 HB3 -0.04 -0.14 -0.01 -0.04 2.03 1.80 3mj5A1 MET 24 HG2 -0.02 0.00 0.08 -0.04 2.63 2.65 3mj5A1 MET 24 HG3 -0.04 -0.10 0.06 -0.04 2.56 2.44 3mj5A1 MET 24 HE3 0.01 -0.03 -0.01 -0.04 2.10 2.03 3mj5A1 SER 25 H -0.07 -0.11 -0.47 -0.55 8.46 7.27 3mj5A1 SER 25 HA -0.06 0.05 0.30 -0.75 4.49 4.02 3mj5A1 SER 25 HB2 -0.07 -0.08 0.03 -0.04 3.95 3.79 3mj5A1 SER 25 HB3 -0.06 -0.00 -0.05 -0.04 3.93 3.77 3mj5A1 MET 26 H -0.14 0.11 -0.15 -0.55 8.47 7.75 3mj5A1 MET 26 HA -0.12 0.08 0.25 -0.75 4.52 3.98 3mj5A1 MET 26 HB2 -0.17 0.02 0.02 -0.04 2.15 1.97 3mj5A1 MET 26 HB3 -0.17 0.01 0.12 -0.04 2.03 1.96 3mj5A1 MET 26 HG2 -0.09 -0.02 0.01 -0.04 2.63 2.49 3mj5A1 MET 26 HG3 -0.09 -0.02 -0.10 -0.04 2.56 2.31 3mj5A1 MET 26 HE3 -0.08 -0.01 -0.01 -0.04 2.10 1.96 3mj5A1 THR 27 H -0.15 0.04 0.16 -0.55 8.28 7.78 3mj5A1 THR 27 HA -0.30 0.72 0.95 -0.75 4.39 5.01 3mj5A1 THR 27 HB -0.11 -0.19 0.30 -0.04 4.32 4.28 3mj5A1 THR 27 HG23 -0.10 -0.01 -0.26 -0.04 1.22 0.81 3mj5A1 TYR 28 H -0.41 0.42 0.23 -0.55 8.29 7.98 3mj5A1 TYR 28 HA -0.54 0.01 0.29 -0.75 4.56 3.57 3mj5A1 TYR 28 HB2 -0.16 0.16 0.13 -0.04 3.06 3.15 3mj5A1 TYR 28 HB3 -0.18 -0.02 -0.02 -0.04 2.98 2.72 3mj5A1 TYR 28 HD2 -0.48 0.05 -0.07 -0.04 7.15 6.60 3mj5A1 TYR 28 HE2 -0.42 -0.02 -0.16 -0.04 6.85 6.21 3mj5A1 GLY 29 H -0.03 0.98 0.13 -0.55 8.43 8.96 3mj5A1 GLY 29 HA2 -0.01 0.16 0.31 -0.51 4.01 3.96 3mj5A1 GLY 29 HA3 -0.03 -0.03 0.17 -0.51 4.01 3.60 3mj5A1 GLN 30 H -0.11 0.39 -0.14 -0.55 8.47 8.06 3mj5A1 GLN 30 HA -0.05 0.06 0.54 -0.75 4.36 4.15 3mj5A1 GLN 30 HB2 -0.12 0.05 0.16 -0.04 2.15 2.20 3mj5A1 GLN 30 HB3 -0.08 -0.00 0.07 -0.04 2.02 1.97 3mj5A1 GLN 30 HG2 -0.05 0.03 0.03 -0.04 2.40 2.37 3mj5A1 GLN 30 HG3 -0.07 -0.07 0.03 -0.04 2.39 2.25 3mj5A1 GLN 30 HE21 -0.05 0.03 -0.01 -0.04 6.97 6.90 3mj5A1 GLN 30 HE22 -0.05 0.02 0.00 -0.04 7.69 7.63 3mj5A1 GLN 31 H -0.21 0.38 -0.21 -0.55 8.47 7.89 3mj5A1 GLN 31 HA -0.11 0.13 0.75 -0.75 4.36 4.38 3mj5A1 GLN 31 HB2 -0.53 0.04 0.05 -0.04 2.15 1.67 3mj5A1 GLN 31 HB3 -0.57 -0.01 -0.03 -0.04 2.02 1.37 3mj5A1 GLN 31 HG2 -0.15 0.00 0.02 -0.04 2.40 2.23 3mj5A1 GLN 31 HG3 -0.20 -0.06 -0.14 -0.04 2.39 1.95 3mj5A1 GLN 31 HE21 -0.33 0.16 -0.19 -0.04 6.97 6.57 3mj5A1 GLN 31 HE22 -0.38 0.01 -0.33 -0.04 7.69 6.94 3mj5A1 PHE 32 H -0.10 0.77 0.25 -0.55 8.34 8.71 3mj5A1 PHE 32 HA -0.02 0.15 0.96 -0.75 4.62 4.97 3mj5A1 PHE 32 HB2 -0.03 0.12 -0.10 -0.04 3.15 3.11 3mj5A1 PHE 32 HB3 -0.02 -0.08 -0.05 -0.04 3.06 2.87 3mj5A1 PHE 32 HD2 -0.11 0.11 -0.18 -0.04 7.28 7.06 3mj5A1 PHE 32 HE2 -0.32 -0.00 -0.15 -0.04 7.38 6.87 3mj5A1 PHE 32 HZ -0.11 -0.02 -0.22 -0.04 7.32 6.93 3mj5A1 GLY 33 H 0.06 0.13 0.14 -0.55 8.43 8.21 3mj5A1 GLY 33 HA2 0.03 0.10 0.40 -0.51 4.01 4.02 3mj5A1 GLY 33 HA3 0.06 0.16 0.85 -0.51 4.01 4.57 3mj5A1 PRO 34 HA -0.11 -0.07 0.47 -0.51 4.44 4.22 3mj5A1 PRO 34 HB2 0.07 -0.03 -0.02 -0.04 2.28 2.26 3mj5A1 PRO 34 HB3 -0.02 0.02 0.07 -0.04 2.02 2.04 3mj5A1 PRO 34 HG2 0.06 0.04 0.08 -0.04 2.03 2.17 3mj5A1 PRO 34 HG3 0.02 0.05 0.10 -0.04 2.03 2.15 3mj5A1 PRO 34 HD2 0.05 0.14 0.21 -0.04 3.68 4.04 3mj5A1 PRO 34 HD3 0.02 0.15 0.21 -0.04 3.65 4.00 3mj5A1 THR 35 H -0.38 0.04 0.23 -0.55 8.28 7.63 3mj5A1 THR 35 HA -0.03 0.31 0.82 -0.75 4.39 4.74 3mj5A1 THR 35 HB -0.03 -0.10 -0.19 -0.04 4.32 3.96 3mj5A1 THR 35 HG23 0.04 0.07 -0.01 -0.04 1.22 1.28 3mj5A1 TYR 36 H 0.23 0.45 0.23 -0.55 8.29 8.64 3mj5A1 TYR 36 HA 0.04 0.32 1.06 -0.75 4.56 5.22 3mj5A1 TYR 36 HB2 0.04 -0.11 -0.13 -0.04 3.06 2.82 3mj5A1 TYR 36 HB3 -0.08 -0.02 -0.29 -0.04 2.98 2.56 3mj5A1 TYR 36 HD2 0.03 0.06 -0.45 -0.04 7.15 6.75 3mj5A1 TYR 36 HE2 0.00 0.01 -0.21 -0.04 6.85 6.61 3mj5A1 LEU 37 H 0.10 0.74 0.15 -0.55 8.37 8.82 3mj5A1 LEU 37 HA -0.04 0.15 0.80 -0.75 4.35 4.51 3mj5A1 LEU 37 HB2 -0.11 0.06 -0.07 -0.04 1.64 1.48 3mj5A1 LEU 37 HB3 0.03 0.01 0.07 -0.04 1.64 1.71 3mj5A1 LEU 37 HG -0.03 -0.02 -0.20 -0.04 1.64 1.35 3mj5A1 LEU 37 HD13 -0.18 -0.00 0.02 -0.04 0.93 0.72 3mj5A1 LEU 37 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.80 3mj5A1 ASP 38 H -0.06 0.22 0.06 -0.55 8.40 8.07 3mj5A1 ASP 38 HA -0.11 0.05 0.28 -0.75 4.63 4.09 3mj5A1 ASP 38 HB2 -0.05 0.17 0.01 -0.04 2.71 2.79 3mj5A1 ASP 38 HB3 -0.07 0.04 0.19 -0.04 2.70 2.82 3mj5A1 GLY 39 H -0.18 0.00 -0.45 -0.55 8.43 7.26 3mj5A1 GLY 39 HA2 -0.36 -0.03 0.22 -0.51 4.01 3.32 3mj5A1 GLY 39 HA3 -0.25 0.23 0.63 -0.51 4.01 4.11 3mj5A1 ALA 40 H -0.05 0.51 -0.47 -0.55 8.40 7.84 3mj5A1 ALA 40 HA -0.02 0.06 0.39 -0.75 4.34 4.00 3mj5A1 ALA 40 HB3 0.01 0.05 0.09 -0.04 1.41 1.52 3mj5A1 ASP 41 H 0.06 0.16 0.21 -0.55 8.40 8.29 3mj5A1 ASP 41 HA 0.08 0.11 0.75 -0.75 4.63 4.82 3mj5A1 ASP 41 HB2 0.17 0.07 0.14 -0.04 2.71 3.05 3mj5A1 ASP 41 HB3 0.05 0.02 0.15 -0.04 2.70 2.88 3mj5A1 VAL 42 H -0.14 0.50 0.31 -0.55 8.24 8.36 3mj5A1 VAL 42 HA 0.03 0.18 0.65 -0.75 4.13 4.24 3mj5A1 VAL 42 HB 0.14 -0.01 -0.01 -0.04 2.12 2.20 3mj5A1 VAL 42 HG13 0.09 0.07 -0.49 -0.04 0.97 0.59 3mj5A1 VAL 42 HG23 0.06 0.01 -0.34 -0.04 0.95 0.64 3mj5A1 THR 43 H -0.11 0.09 0.12 -0.55 8.28 7.83 3mj5A1 THR 43 HA -0.05 0.09 0.41 -0.75 4.39 4.08 3mj5A1 THR 43 HB -0.05 0.01 0.09 -0.04 4.32 4.32 3mj5A1 THR 43 HG23 -0.04 0.03 -0.19 -0.04 1.22 0.98 3mj5A1 LYS 44 H -0.02 0.15 -0.20 -0.55 8.42 7.80 3mj5A1 LYS 44 HA -0.05 0.07 1.09 -0.75 4.32 4.68 3mj5A1 LYS 44 HB2 -0.02 -0.02 0.09 -0.04 1.87 1.87 3mj5A1 LYS 44 HB3 -0.03 0.06 0.08 -0.04 1.79 1.86 3mj5A1 LYS 44 HG2 -0.05 -0.01 0.03 -0.04 1.46 1.38 3mj5A1 LYS 44 HG3 -0.03 -0.04 -0.15 -0.04 1.46 1.20 3mj5A1 LYS 44 HD2 -0.03 0.02 -0.04 -0.04 1.69 1.60 3mj5A1 LYS 44 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.59 3mj5A1 LYS 44 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 3mj5A1 LYS 44 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.89 3mj5A1 ILE 45 H -0.07 0.20 0.11 -0.55 8.25 7.94 3mj5A1 ILE 45 HA -0.05 0.10 0.43 -0.75 4.18 3.91 3mj5A1 ILE 45 HB 0.06 0.05 -0.08 -0.04 1.89 1.88 3mj5A1 ILE 45 HG12 0.01 0.12 0.24 -0.04 1.49 1.81 3mj5A1 ILE 45 HG13 0.02 -0.16 -0.59 -0.04 1.21 0.45 3mj5A1 ILE 45 HG23 -0.06 0.08 0.06 -0.04 0.93 0.97 3mj5A1 ILE 45 HD13 0.06 -0.01 0.01 -0.04 0.88 0.90 3mj5A1 LYS 46 H -0.11 0.12 0.15 -0.55 8.42 8.03 3mj5A1 LYS 46 HA -0.29 0.43 0.90 -0.75 4.32 4.61 3mj5A1 LYS 46 HB2 -0.06 -0.12 0.06 -0.04 1.87 1.70 3mj5A1 LYS 46 HB3 -0.10 0.21 0.05 -0.04 1.79 1.90 3mj5A1 LYS 46 HG2 -0.11 0.25 -0.11 -0.04 1.46 1.45 3mj5A1 LYS 46 HG3 -0.08 -0.21 -0.10 -0.04 1.46 1.02 3mj5A1 LYS 46 HD2 -0.05 0.10 0.00 -0.04 1.69 1.71 3mj5A1 LYS 46 HD3 -0.04 -0.05 -0.03 -0.04 1.68 1.52 3mj5A1 LYS 46 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 3mj5A1 LYS 46 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 3mj5A1 PRO 47 HA 0.21 -0.04 0.41 -0.51 4.44 4.51 3mj5A1 PRO 47 HB2 0.01 0.02 -0.09 -0.04 2.28 2.18 3mj5A1 PRO 47 HB3 -0.20 -0.04 -0.06 -0.04 2.02 1.68 3mj5A1 PRO 47 HG2 -0.14 0.09 0.08 -0.04 2.03 2.02 3mj5A1 PRO 47 HG3 -0.29 0.05 -0.18 -0.04 2.03 1.57 3mj5A1 PRO 47 HD2 -0.28 0.37 0.27 -0.04 3.68 3.99 3mj5A1 PRO 47 HD3 -0.73 0.06 0.11 -0.04 3.65 3.04 3mj5A1 HIS 48 H 0.92 0.12 0.19 -0.55 8.41 9.10 3mj5A1 HIS 48 HA -0.04 0.08 0.34 -0.75 4.63 4.26 3mj5A1 HIS 48 HB2 -1.11 0.01 0.10 -0.04 3.26 2.23 3mj5A1 HIS 48 HB3 -0.24 -0.06 -0.01 -0.04 3.20 2.85 3mj5A1 HIS 48 HD2 -0.22 0.00 0.01 -0.04 6.97 6.72 3mj5A1 HIS 48 HE1 0.00 -0.02 0.01 -0.04 7.75 7.70 3mj5A1 VAL 49 H 0.08 0.16 0.18 -0.55 8.24 8.11 3mj5A1 VAL 49 HA 0.06 0.15 0.27 -0.75 4.13 3.86 3mj5A1 VAL 49 HB 0.01 -0.03 0.03 -0.04 2.12 2.09 3mj5A1 VAL 49 HG13 0.02 0.02 0.08 -0.04 0.97 1.05 3mj5A1 VAL 49 HG23 0.03 0.01 0.11 -0.04 0.95 1.06 3mj5A1 ASN 50 H 0.03 -0.00 -0.68 -0.55 8.53 7.32 3mj5A1 ASN 50 HA 0.06 0.20 0.85 -0.75 4.76 5.12 3mj5A1 ASN 50 HB2 0.01 -0.04 -0.05 -0.04 2.88 2.77 3mj5A1 ASN 50 HB3 0.01 -0.01 0.04 -0.04 2.79 2.79 3mj5A1 ASN 50 HD21 0.02 -0.00 0.01 -0.04 7.03 7.02 3mj5A1 ASN 50 HD22 0.01 -0.03 0.01 -0.04 7.74 7.68 3mj5A1 HIS 51 H 0.20 1.03 0.10 -0.55 8.41 9.19 3mj5A1 HIS 51 HA 0.18 0.04 0.52 -0.75 4.63 4.62 3mj5A1 HIS 51 HB2 0.17 0.42 0.03 -0.04 3.26 3.85 3mj5A1 HIS 51 HB3 0.29 -0.06 -0.14 -0.04 3.20 3.25 3mj5A1 HIS 51 HD2 0.23 0.06 0.05 -0.04 6.97 7.27 3mj5A1 HIS 51 HE1 -0.17 0.18 0.05 -0.04 7.75 7.76 3mj5A1 GLU 52 H 0.17 0.06 -0.21 -0.55 8.60 8.07 3mj5A1 GLU 52 HA 0.14 0.01 0.16 -0.75 4.29 3.84 3mj5A1 GLU 52 HB2 0.02 0.19 0.26 -0.04 2.09 2.51 3mj5A1 GLU 52 HB3 0.07 -0.05 0.08 -0.04 1.99 2.05 3mj5A1 GLU 52 HG2 0.07 0.02 -0.07 -0.04 2.34 2.32 3mj5A1 GLU 52 HG3 0.05 0.04 -0.26 -0.04 2.34 2.13 3mj5A1 GLY 53 H -0.05 0.41 0.33 -0.55 8.43 8.57 3mj5A1 GLY 53 HA2 -0.01 -0.05 0.34 -0.51 4.01 3.78 3mj5A1 GLY 53 HA3 0.08 0.05 0.37 -0.51 4.01 3.99 3mj5A1 LYS 54 H 0.15 0.10 -0.62 -0.55 8.42 7.50 3mj5A1 LYS 54 HA 0.05 0.12 0.82 -0.75 4.32 4.55 3mj5A1 LYS 54 HB2 0.11 0.37 0.13 -0.04 1.87 2.44 3mj5A1 LYS 54 HB3 -0.43 -0.08 -0.08 -0.04 1.79 1.15 3mj5A1 LYS 54 HG2 0.07 0.12 -0.04 -0.04 1.46 1.57 3mj5A1 LYS 54 HG3 0.08 -0.04 0.04 -0.04 1.46 1.50 3mj5A1 LYS 54 HD2 -0.12 -0.09 0.08 -0.04 1.69 1.52 3mj5A1 LYS 54 HD3 -0.00 0.02 0.05 -0.04 1.68 1.70 3mj5A1 LYS 54 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 3mj5A1 LYS 54 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 3mj5A1 THR 55 H -0.10 0.17 0.14 -0.55 8.28 7.93 3mj5A1 THR 55 HA 0.18 0.19 0.79 -0.75 4.39 4.80 3mj5A1 THR 55 HB -0.01 -0.02 0.08 -0.04 4.32 4.33 3mj5A1 THR 55 HG23 0.01 -0.02 -0.32 -0.04 1.22 0.85 3mj5A1 PHE 56 H 0.30 0.77 0.40 -0.55 8.34 9.26 3mj5A1 PHE 56 HA 0.07 0.23 1.06 -0.75 4.62 5.22 3mj5A1 PHE 56 HB2 -0.11 -0.02 0.11 -0.04 3.15 3.08 3mj5A1 PHE 56 HB3 -0.08 0.04 0.12 -0.04 3.06 3.11 3mj5A1 PHE 56 HD2 -0.18 0.12 -0.04 -0.04 7.28 7.14 3mj5A1 PHE 56 HE2 -0.31 -0.01 -0.12 -0.04 7.38 6.90 3mj5A1 PHE 56 HZ -0.30 0.02 -0.12 -0.04 7.32 6.88 3mj5A1 PHE 57 H 0.43 0.32 0.25 -0.55 8.34 8.79 3mj5A1 PHE 57 HA 0.09 0.31 0.93 -0.75 4.62 5.19 3mj5A1 PHE 57 HB2 0.17 -0.09 0.04 -0.04 3.15 3.23 3mj5A1 PHE 57 HB3 0.20 0.03 -0.05 -0.04 3.06 3.20 3mj5A1 PHE 57 HD2 0.07 0.00 -0.13 -0.04 7.28 7.18 3mj5A1 PHE 57 HE2 0.16 0.09 -0.18 -0.04 7.38 7.41 3mj5A1 PHE 57 HZ 0.14 0.04 -0.34 -0.04 7.32 7.12 3mj5A1 VAL 58 H 0.12 0.42 0.29 -0.55 8.24 8.51 3mj5A1 VAL 58 HA 0.16 0.26 0.54 -0.75 4.13 4.34 3mj5A1 VAL 58 HB 0.01 0.13 0.03 -0.04 2.12 2.25 3mj5A1 VAL 58 HG13 -0.11 0.00 -0.26 -0.04 0.97 0.56 3mj5A1 VAL 58 HG23 -0.10 -0.03 -0.23 -0.04 0.95 0.55 3mj5A1 LEU 59 H 0.11 0.35 0.08 -0.55 8.37 8.36 3mj5A1 LEU 59 HA 0.12 0.07 0.65 -0.75 4.35 4.44 3mj5A1 LEU 59 HB2 0.08 0.06 0.13 -0.04 1.64 1.87 3mj5A1 LEU 59 HB3 0.07 0.05 -0.10 -0.04 1.64 1.61 3mj5A1 LEU 59 HG 0.10 0.04 0.05 -0.04 1.64 1.79 3mj5A1 LEU 59 HD13 0.21 -0.01 -0.16 -0.04 0.93 0.93 3mj5A1 LEU 59 HD23 0.07 -0.00 0.03 -0.04 0.89 0.95 3mj5A1 PRO 60 HA 0.01 -0.03 0.36 -0.51 4.44 4.27 3mj5A1 PRO 60 HB2 0.05 0.05 0.20 -0.04 2.28 2.54 3mj5A1 PRO 60 HB3 0.05 -0.07 -0.25 -0.04 2.02 1.71 3mj5A1 PRO 60 HG2 0.10 0.05 0.07 -0.04 2.03 2.20 3mj5A1 PRO 60 HG3 0.11 0.04 0.02 -0.04 2.03 2.16 3mj5A1 PRO 60 HD2 0.09 0.13 0.19 -0.04 3.68 4.04 3mj5A1 PRO 60 HD3 0.11 0.20 0.28 -0.04 3.65 4.20 3mj5A1 SER 61 H -0.00 0.29 0.31 -0.55 8.46 8.51 3mj5A1 SER 61 HA 0.02 0.14 0.52 -0.75 4.49 4.42 3mj5A1 SER 61 HB2 0.02 -0.01 0.17 -0.04 3.95 4.09 3mj5A1 SER 61 HB3 0.03 0.18 0.12 -0.04 3.93 4.22 3mj5A1 ASP 62 H -0.01 0.08 -0.25 -0.55 8.40 7.67 3mj5A1 ASP 62 HA -0.00 0.22 0.57 -0.75 4.63 4.66 3mj5A1 ASP 62 HB2 -0.02 -0.00 0.14 -0.04 2.71 2.79 3mj5A1 ASP 62 HB3 -0.02 0.21 -0.29 -0.04 2.70 2.57 3mj5A1 ASP 63 H -0.01 0.24 0.13 -0.55 8.40 8.22 3mj5A1 ASP 63 HA 0.00 0.10 0.36 -0.75 4.63 4.34 3mj5A1 ASP 63 HB2 -0.00 -0.00 0.18 -0.04 2.71 2.85 3mj5A1 ASP 63 HB3 0.00 0.06 -0.01 -0.04 2.70 2.71 3mj5A1 THR 64 H -0.02 0.13 -0.14 -0.55 8.28 7.70 3mj5A1 THR 64 HA 0.01 0.10 0.25 -0.75 4.39 4.00 3mj5A1 THR 64 HB -0.09 -0.02 -0.01 -0.04 4.32 4.16 3mj5A1 THR 64 HG23 0.06 0.02 -0.07 -0.04 1.22 1.19 3mj5A1 LEU 65 H -0.08 0.08 -0.21 -0.55 8.37 7.61 3mj5A1 LEU 65 HA -0.04 0.05 0.56 -0.75 4.35 4.16 3mj5A1 LEU 65 HB2 -0.04 -0.05 0.12 -0.04 1.64 1.62 3mj5A1 LEU 65 HB3 -0.02 0.03 -0.01 -0.04 1.64 1.59 3mj5A1 LEU 65 HG -0.22 -0.04 -0.03 -0.04 1.64 1.31 3mj5A1 LEU 65 HD13 -0.12 0.03 -0.06 -0.04 0.93 0.74 3mj5A1 LEU 65 HD23 -0.23 0.02 -0.12 -0.04 0.89 0.51 3mj5A1 ARG 66 H 0.01 0.63 -0.01 -0.55 8.46 8.54 3mj5A1 ARG 66 HA 0.07 -0.00 0.39 -0.75 4.34 4.05 3mj5A1 ARG 66 HB2 0.02 0.07 0.08 -0.04 1.90 2.04 3mj5A1 ARG 66 HB3 0.04 -0.01 0.02 -0.04 1.80 1.80 3mj5A1 ARG 66 HG2 0.04 0.05 0.05 -0.04 1.67 1.77 3mj5A1 ARG 66 HG3 0.02 0.03 -0.10 -0.04 1.67 1.57 3mj5A1 ARG 66 HD2 0.01 -0.09 -0.18 -0.04 3.22 2.92 3mj5A1 ARG 66 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 3mj5A1 SER 67 H 0.04 0.73 -0.21 -0.55 8.46 8.47 3mj5A1 SER 67 HA 0.12 0.02 0.48 -0.75 4.49 4.35 3mj5A1 SER 67 HB2 0.05 -0.04 0.07 -0.04 3.95 3.99 3mj5A1 SER 67 HB3 0.05 0.07 0.12 -0.04 3.93 4.13 3mj5A1 GLU 68 H 0.07 0.45 -0.16 -0.55 8.60 8.42 3mj5A1 GLU 68 HA 0.07 0.06 0.51 -0.75 4.29 4.18 3mj5A1 GLU 68 HB2 0.05 0.11 0.29 -0.04 2.09 2.50 3mj5A1 GLU 68 HB3 0.03 -0.15 0.01 -0.04 1.99 1.84 3mj5A1 GLU 68 HG2 0.01 -0.06 0.07 -0.04 2.34 2.31 3mj5A1 GLU 68 HG3 0.05 0.05 0.03 -0.04 2.34 2.43 3mj5A1 ALA 69 H 0.14 0.58 -0.06 -0.55 8.40 8.51 3mj5A1 ALA 69 HA 0.35 0.01 0.41 -0.75 4.34 4.35 3mj5A1 ALA 69 HB3 0.24 0.03 0.11 -0.04 1.41 1.75 3mj5A1 PHE 70 H 0.29 0.53 -0.06 -0.55 8.34 8.55 3mj5A1 PHE 70 HA 0.10 -0.00 0.38 -0.75 4.62 4.35 3mj5A1 PHE 70 HB2 0.05 0.05 0.11 -0.04 3.15 3.33 3mj5A1 PHE 70 HB3 0.05 0.08 0.16 -0.04 3.06 3.31 3mj5A1 PHE 70 HD2 0.03 0.02 -0.15 -0.04 7.28 7.13 3mj5A1 PHE 70 HE2 -0.04 0.02 -0.12 -0.04 7.38 7.20 3mj5A1 PHE 70 HZ -0.11 0.02 -0.05 -0.04 7.32 7.13 3mj5A1 GLU 71 H 0.17 0.41 -0.22 -0.55 8.60 8.40 3mj5A1 GLU 71 HA -0.11 0.03 0.39 -0.75 4.29 3.85 3mj5A1 GLU 71 HB2 0.10 0.25 0.23 -0.04 2.09 2.62 3mj5A1 GLU 71 HB3 0.05 -0.00 -0.01 -0.04 1.99 1.99 3mj5A1 GLU 71 HG2 0.06 -0.04 0.04 -0.04 2.34 2.37 3mj5A1 GLU 71 HG3 0.04 -0.01 0.06 -0.04 2.34 2.40 3mj5A1 TYR 72 H 0.06 0.34 -0.27 -0.55 8.29 7.87 3mj5A1 TYR 72 HA -0.25 0.08 0.68 -0.75 4.56 4.31 3mj5A1 TYR 72 HB2 -0.23 0.04 0.14 -0.04 3.06 2.97 3mj5A1 TYR 72 HB3 -0.62 0.02 0.17 -0.04 2.98 2.51 3mj5A1 TYR 72 HD2 -0.94 0.04 0.01 -0.04 7.15 6.22 3mj5A1 TYR 72 HE2 -0.09 0.02 -0.05 -0.04 6.85 6.68 3mj5A1 TYR 73 H -0.01 0.85 0.19 -0.55 8.29 8.77 3mj5A1 TYR 73 HA -0.26 0.04 0.69 -0.75 4.56 4.28 3mj5A1 TYR 73 HB2 -0.23 0.02 0.07 -0.04 3.06 2.88 3mj5A1 TYR 73 HB3 -0.63 -0.03 0.02 -0.04 2.98 2.29 3mj5A1 TYR 73 HD2 -0.03 0.02 0.04 -0.04 7.15 7.14 3mj5A1 TYR 73 HE2 0.10 0.01 -0.03 -0.04 6.85 6.89 3mj5A1 HIS 74 H -0.04 0.56 0.19 -0.55 8.41 8.57 3mj5A1 HIS 74 HA -0.60 0.10 0.37 -0.75 4.63 3.75 3mj5A1 HIS 74 HB2 -0.06 0.30 -0.13 -0.04 3.26 3.33 3mj5A1 HIS 74 HB3 0.02 -0.06 0.30 -0.04 3.20 3.41 3mj5A1 HIS 74 HD2 -0.46 0.25 -0.02 -0.04 6.97 6.69 3mj5A1 HIS 74 HE1 -0.06 -0.02 -0.13 -0.04 7.75 7.50 3mj5A1 THR 75 H 0.12 0.14 -0.01 -0.55 8.28 7.99 3mj5A1 THR 75 HA 0.16 0.23 0.90 -0.75 4.39 4.93 3mj5A1 THR 75 HB -0.17 0.19 -0.16 -0.04 4.32 4.14 3mj5A1 THR 75 HG23 -0.55 -0.02 -0.15 -0.04 1.22 0.46 3mj5A1 LEU 76 H 0.11 0.18 0.15 -0.55 8.37 8.26 3mj5A1 LEU 76 HA 0.10 0.22 0.83 -0.75 4.35 4.74 3mj5A1 LEU 76 HB2 0.04 0.02 0.06 -0.04 1.64 1.72 3mj5A1 LEU 76 HB3 0.01 0.00 0.13 -0.04 1.64 1.74 3mj5A1 LEU 76 HG 0.10 -0.04 -0.30 -0.04 1.64 1.36 3mj5A1 LEU 76 HD13 -0.14 0.01 -0.03 -0.04 0.93 0.73 3mj5A1 LEU 76 HD23 -0.17 0.03 -0.03 -0.04 0.89 0.69 3mj5A1 ASP 77 H 0.06 0.06 -0.03 -0.55 8.40 7.94 3mj5A1 ASP 77 HA 0.06 0.10 0.52 -0.75 4.63 4.56 3mj5A1 ASP 77 HB2 0.10 0.09 0.14 -0.04 2.71 3.00 3mj5A1 ASP 77 HB3 0.14 -0.02 0.15 -0.04 2.70 2.93 3mj5A1 GLU 78 H 0.06 0.22 0.25 -0.55 8.60 8.58 3mj5A1 GLU 78 HA 0.07 0.12 0.26 -0.75 4.29 3.99 3mj5A1 GLU 78 HB2 0.05 0.02 0.11 -0.04 2.09 2.23 3mj5A1 GLU 78 HB3 0.04 0.09 0.14 -0.04 1.99 2.21 3mj5A1 GLU 78 HG2 0.04 -0.05 -0.01 -0.04 2.34 2.28 3mj5A1 GLU 78 HG3 0.03 0.04 0.02 -0.04 2.34 2.39 3mj5A1 SER 79 H 0.07 0.03 -0.49 -0.55 8.46 7.53 3mj5A1 SER 79 HA 0.05 0.17 0.58 -0.75 4.49 4.53 3mj5A1 SER 79 HB2 0.02 0.04 0.03 -0.04 3.95 4.00 3mj5A1 SER 79 HB3 0.04 0.01 -0.01 -0.04 3.93 3.93 3mj5A1 PHE 80 H 0.17 0.40 -0.27 -0.55 8.34 8.09 3mj5A1 PHE 80 HA -0.11 0.10 0.24 -0.75 4.62 4.10 3mj5A1 PHE 80 HB2 -0.09 -0.02 0.09 -0.04 3.15 3.09 3mj5A1 PHE 80 HB3 -0.13 0.05 0.10 -0.04 3.06 3.04 3mj5A1 PHE 80 HD2 -0.38 0.02 -0.18 -0.04 7.28 6.70 3mj5A1 PHE 80 HE2 -1.17 0.04 -0.18 -0.04 7.38 6.03 3mj5A1 PHE 80 HZ -1.23 0.02 -0.06 -0.04 7.32 6.01 3mj5A1 LEU 81 H 0.14 0.20 -0.15 -0.55 8.37 8.02 3mj5A1 LEU 81 HA -0.04 0.07 0.28 -0.75 4.35 3.90 3mj5A1 LEU 81 HB2 0.09 0.03 0.09 -0.04 1.64 1.80 3mj5A1 LEU 81 HB3 0.11 0.01 0.00 -0.04 1.64 1.73 3mj5A1 LEU 81 HG 0.14 -0.08 -0.01 -0.04 1.64 1.65 3mj5A1 LEU 81 HD13 0.27 -0.00 0.07 -0.04 0.93 1.23 3mj5A1 LEU 81 HD23 0.31 0.01 -0.14 -0.04 0.89 1.02 3mj5A1 GLY 82 H 0.02 0.13 -0.35 -0.55 8.43 7.68 3mj5A1 GLY 82 HA2 -0.10 0.02 0.43 -0.51 4.01 3.85 3mj5A1 GLY 82 HA3 0.04 0.05 0.22 -0.51 4.01 3.81 3mj5A1 ARG 83 H -0.16 0.54 -0.13 -0.55 8.46 8.16 3mj5A1 ARG 83 HA -0.13 0.04 0.58 -0.75 4.34 4.07 3mj5A1 ARG 83 HB2 -0.26 0.07 0.14 -0.04 1.90 1.80 3mj5A1 ARG 83 HB3 -0.17 0.01 0.02 -0.04 1.80 1.61 3mj5A1 ARG 83 HG2 -0.07 -0.03 -0.04 -0.04 1.67 1.50 3mj5A1 ARG 83 HG3 -0.07 0.09 -0.02 -0.04 1.67 1.63 3mj5A1 ARG 83 HD2 -0.07 0.04 -0.07 -0.04 3.22 3.08 3mj5A1 ARG 83 HD3 -0.03 -0.03 -0.07 -0.04 3.22 3.05 3mj5A1 TYR 84 H -0.36 0.74 0.02 -0.55 8.29 8.14 3mj5A1 TYR 84 HA -0.45 0.08 0.36 -0.75 4.56 3.79 3mj5A1 TYR 84 HB2 -0.92 0.01 0.04 -0.04 3.06 2.15 3mj5A1 TYR 84 HB3 -0.46 0.14 0.15 -0.04 2.98 2.77 3mj5A1 TYR 84 HD2 -0.23 0.04 -0.16 -0.04 7.15 6.76 3mj5A1 TYR 84 HE2 0.01 0.04 -0.09 -0.04 6.85 6.77 3mj5A1 MET 85 H -0.39 0.47 -0.27 -0.55 8.47 7.73 3mj5A1 MET 85 HA -0.74 -0.04 0.27 -0.75 4.52 3.26 3mj5A1 MET 85 HB2 -0.88 0.11 0.04 -0.04 2.15 1.38 3mj5A1 MET 85 HB3 -0.99 0.02 -0.11 -0.04 2.03 0.91 3mj5A1 MET 85 HG2 -0.50 0.25 0.00 -0.04 2.63 2.34 3mj5A1 MET 85 HG3 -1.19 -0.07 -0.16 -0.04 2.56 1.11 3mj5A1 MET 85 HE3 -0.92 0.01 -0.14 -0.04 2.10 1.01 3mj5A1 SER 86 H -0.28 0.37 -0.32 -0.55 8.46 7.68 3mj5A1 SER 86 HA -0.18 0.06 0.45 -0.75 4.49 4.06 3mj5A1 SER 86 HB2 -0.11 0.11 0.18 -0.04 3.95 4.10 3mj5A1 SER 86 HB3 -0.03 -0.06 0.03 -0.04 3.93 3.83 3mj5A1 ALA 87 H -0.21 0.57 -0.13 -0.55 8.40 8.09 3mj5A1 ALA 87 HA -0.07 -0.03 0.48 -0.75 4.34 3.98 3mj5A1 ALA 87 HB3 -0.16 0.04 0.15 -0.04 1.41 1.41 3mj5A1 LEU 88 H -0.40 0.65 -0.00 -0.55 8.37 8.07 3mj5A1 LEU 88 HA -0.31 -0.03 0.25 -0.75 4.35 3.50 3mj5A1 LEU 88 HB2 -0.77 0.05 0.02 -0.04 1.64 0.90 3mj5A1 LEU 88 HB3 -0.55 0.07 0.03 -0.04 1.64 1.16 3mj5A1 LEU 88 HG -0.31 0.07 -0.24 -0.04 1.64 1.13 3mj5A1 LEU 88 HD13 -0.19 -0.03 -0.17 -0.04 0.93 0.50 3mj5A1 LEU 88 HD23 -0.49 -0.02 -0.16 -0.04 0.89 0.19 3mj5A1 ASN 89 H -0.34 0.48 -0.40 -0.55 8.53 7.72 3mj5A1 ASN 89 HA -0.27 0.02 0.35 -0.75 4.76 4.10 3mj5A1 ASN 89 HB2 -0.29 0.25 0.17 -0.04 2.88 2.97 3mj5A1 ASN 89 HB3 -0.46 0.22 0.09 -0.04 2.79 2.60 3mj5A1 ASN 89 HD21 -0.25 -0.07 -0.03 -0.04 7.03 6.63 3mj5A1 ASN 89 HD22 -0.59 0.04 -0.05 -0.04 7.74 7.10 3mj5A1 HIS 90 H -0.26 0.43 -0.40 -0.55 8.41 7.63 3mj5A1 HIS 90 HA -0.20 0.14 0.80 -0.75 4.63 4.61 3mj5A1 HIS 90 HB2 -0.32 0.07 0.13 -0.04 3.26 3.11 3mj5A1 HIS 90 HB3 -0.22 -0.08 -0.01 -0.04 3.20 2.83 3mj5A1 HIS 90 HD2 -0.13 0.08 0.07 -0.04 6.97 6.94 3mj5A1 HIS 90 HE1 -0.03 -0.03 -0.02 -0.04 7.75 7.63 3mj5A1 THR 91 H -0.45 0.61 0.16 -0.55 8.28 8.05 3mj5A1 THR 91 HA -2.02 0.03 0.39 -0.75 4.39 2.03 3mj5A1 THR 91 HB -0.42 -0.04 0.10 -0.04 4.32 3.92 3mj5A1 THR 91 HG23 -0.94 0.01 -0.09 -0.04 1.22 0.16 3mj5A1 LYS 92 H -0.27 0.43 -0.45 -0.55 8.42 7.58 3mj5A1 LYS 92 HA 0.01 -0.01 0.44 -0.75 4.32 4.01 3mj5A1 LYS 92 HB2 -0.05 -0.07 0.10 -0.04 1.87 1.80 3mj5A1 LYS 92 HB3 -0.14 0.09 0.05 -0.04 1.79 1.75 3mj5A1 LYS 92 HG2 -0.13 0.09 -0.18 -0.04 1.46 1.21 3mj5A1 LYS 92 HG3 -0.06 -0.06 -0.16 -0.04 1.46 1.15 3mj5A1 LYS 92 HD2 -0.09 -0.09 0.02 -0.04 1.69 1.49 3mj5A1 LYS 92 HD3 -0.15 0.02 -0.01 -0.04 1.68 1.50 3mj5A1 LYS 92 HE2 -0.14 0.29 0.09 -0.04 2.99 3.18 3mj5A1 LYS 92 HE3 -0.08 -0.11 0.01 -0.04 2.99 2.77 3mj5A1 LYS 93 H -0.21 0.39 -0.57 -0.55 8.42 7.47 3mj5A1 LYS 93 HA 0.01 0.12 0.72 -0.75 4.32 4.42 3mj5A1 LYS 93 HB2 -0.00 0.16 0.08 -0.04 1.87 2.06 3mj5A1 LYS 93 HB3 0.06 -0.09 0.13 -0.04 1.79 1.84 3mj5A1 LYS 93 HG2 -0.08 0.07 0.02 -0.04 1.46 1.43 3mj5A1 LYS 93 HG3 -0.00 -0.06 0.07 -0.04 1.46 1.42 3mj5A1 LYS 93 HD2 0.00 -0.06 0.03 -0.04 1.69 1.62 3mj5A1 LYS 93 HD3 -0.01 0.07 -0.05 -0.04 1.68 1.65 3mj5A1 LYS 93 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 3mj5A1 LYS 93 HE3 -0.06 0.06 -0.04 -0.04 2.99 2.91 3mj5A1 TRP 94 H 0.00 0.33 -0.32 -0.55 7.97 7.43 3mj5A1 TRP 94 HA -0.21 0.07 0.63 -0.75 4.62 4.35 3mj5A1 TRP 94 HB2 -0.34 0.15 0.05 -0.04 3.23 3.05 3mj5A1 TRP 94 HB3 -0.63 0.01 -0.01 -0.04 3.23 2.56 3mj5A1 TRP 94 HD1 -0.13 0.04 -0.28 -0.04 7.22 6.81 3mj5A1 TRP 94 HE1 -0.15 -0.07 -0.18 -0.04 10.20 9.77 3mj5A1 TRP 94 HE3 0.06 0.04 -0.07 -0.04 7.59 7.59 3mj5A1 TRP 94 HZ2 -0.15 -0.03 -0.12 -0.04 7.44 7.11 3mj5A1 TRP 94 HZ3 -0.02 -0.04 -0.07 -0.04 7.13 6.96 3mj5A1 TRP 94 HH2 -0.11 -0.03 -0.07 -0.04 7.19 6.93 3mj5A1 LYS 95 H -0.22 0.12 0.18 -0.55 8.42 7.94 3mj5A1 LYS 95 HA -0.12 0.21 0.87 -0.75 4.32 4.53 3mj5A1 LYS 95 HB2 -0.13 -0.12 0.14 -0.04 1.87 1.72 3mj5A1 LYS 95 HB3 -0.06 0.01 0.02 -0.04 1.79 1.73 3mj5A1 LYS 95 HG2 -0.05 0.01 -0.00 -0.04 1.46 1.38 3mj5A1 LYS 95 HG3 -0.03 -0.02 0.01 -0.04 1.46 1.37 3mj5A1 LYS 95 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.60 3mj5A1 LYS 95 HD3 -0.01 0.17 -0.40 -0.04 1.68 1.40 3mj5A1 LYS 95 HE2 0.02 0.05 -0.06 -0.04 2.99 2.96 3mj5A1 LYS 95 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 3mj5A1 PHE 96 H 0.11 0.20 0.08 -0.55 8.34 8.17 3mj5A1 PHE 96 HA 0.02 0.38 1.05 -0.75 4.62 5.32 3mj5A1 PHE 96 HB2 0.03 0.15 0.28 -0.04 3.15 3.56 3mj5A1 PHE 96 HB3 0.03 0.03 0.11 -0.04 3.06 3.18 3mj5A1 PHE 96 HD2 0.08 0.13 -0.05 -0.04 7.28 7.39 3mj5A1 PHE 96 HE2 0.20 0.05 -0.13 -0.04 7.38 7.45 3mj5A1 PHE 96 HZ 0.21 0.05 -0.20 -0.04 7.32 7.35 3mj5A1 PRO 97 HA 0.03 0.06 0.44 -0.51 4.44 4.46 3mj5A1 PRO 97 HB2 -0.01 0.15 -0.13 -0.04 2.28 2.25 3mj5A1 PRO 97 HB3 -0.01 -0.03 0.01 -0.04 2.02 1.95 3mj5A1 PRO 97 HG2 -0.01 0.07 -0.25 -0.04 2.03 1.80 3mj5A1 PRO 97 HG3 -0.05 -0.06 -0.15 -0.04 2.03 1.73 3mj5A1 PRO 97 HD2 0.00 0.27 -0.20 -0.04 3.68 3.71 3mj5A1 PRO 97 HD3 -0.06 0.03 -0.37 -0.04 3.65 3.21 3mj5A1 GLN 98 H 0.01 0.08 0.16 -0.55 8.47 8.18 3mj5A1 GLN 98 HA -0.00 0.42 0.81 -0.75 4.36 4.83 3mj5A1 GLN 98 HB2 -0.00 -0.06 0.10 -0.04 2.15 2.14 3mj5A1 GLN 98 HB3 -0.02 -0.05 -0.05 -0.04 2.02 1.86 3mj5A1 GLN 98 HG2 0.00 -0.05 0.06 -0.04 2.40 2.38 3mj5A1 GLN 98 HG3 -0.01 -0.00 -0.02 -0.04 2.39 2.31 3mj5A1 GLN 98 HE21 -0.02 -0.02 -0.15 -0.04 6.97 6.74 3mj5A1 GLN 98 HE22 0.02 0.08 -0.08 -0.04 7.69 7.66 3mj5A1 VAL 99 H -0.01 0.81 0.23 -0.55 8.24 8.72 3mj5A1 VAL 99 HA 0.02 0.10 0.76 -0.75 4.13 4.27 3mj5A1 VAL 99 HB 0.01 0.01 -0.07 -0.04 2.12 2.04 3mj5A1 VAL 99 HG13 0.07 0.00 -0.26 -0.04 0.97 0.73 3mj5A1 VAL 99 HG23 0.00 0.11 -0.33 -0.04 0.95 0.69 3mj5A1 GLY 100 H 0.05 0.16 0.04 -0.55 8.43 8.14 3mj5A1 GLY 100 HA2 -0.07 0.00 0.27 -0.51 4.01 3.71 3mj5A1 GLY 100 HA3 -0.13 0.05 0.32 -0.51 4.01 3.74 3mj5A1 GLY 101 H -0.04 -0.00 -0.50 -0.55 8.43 7.34 3mj5A1 GLY 101 HA2 -0.05 -0.03 0.18 -0.51 4.01 3.60 3mj5A1 GLY 101 HA3 -0.08 0.05 0.22 -0.51 4.01 3.69 3mj5A1 LEU 102 H -0.05 0.30 -0.24 -0.55 8.37 7.83 3mj5A1 LEU 102 HA -0.08 0.16 0.63 -0.75 4.35 4.31 3mj5A1 LEU 102 HB2 -0.07 0.00 -0.10 -0.04 1.64 1.43 3mj5A1 LEU 102 HB3 -0.08 0.06 0.03 -0.04 1.64 1.61 3mj5A1 LEU 102 HG -0.10 0.09 -0.44 -0.04 1.64 1.16 3mj5A1 LEU 102 HD13 -0.10 -0.02 -0.07 -0.04 0.93 0.70 3mj5A1 LEU 102 HD23 -0.09 0.02 0.05 -0.04 0.89 0.82 3mj5A1 THR 103 H -0.06 0.17 0.09 -0.55 8.28 7.93 3mj5A1 THR 103 HA 0.01 0.14 0.59 -0.75 4.39 4.38 3mj5A1 THR 103 HB -0.01 -0.05 -0.03 -0.04 4.32 4.19 3mj5A1 THR 103 HG23 0.06 0.03 -0.04 -0.04 1.22 1.22 3mj5A1 SER 104 H 0.06 0.51 0.13 -0.55 8.46 8.61 3mj5A1 SER 104 HA 0.02 0.12 0.68 -0.75 4.49 4.55 3mj5A1 SER 104 HB2 -0.01 0.01 -0.20 -0.04 3.95 3.71 3mj5A1 SER 104 HB3 0.01 0.10 -0.11 -0.04 3.93 3.88 3mj5A1 ILE 105 H -0.01 0.10 0.07 -0.55 8.25 7.85 3mj5A1 ILE 105 HA -0.12 0.40 1.07 -0.75 4.18 4.78 3mj5A1 ILE 105 HB -0.21 -0.15 0.01 -0.04 1.89 1.50 3mj5A1 ILE 105 HG12 0.26 0.19 -0.45 -0.04 1.49 1.45 3mj5A1 ILE 105 HG13 0.03 -0.09 -0.20 -0.04 1.21 0.92 3mj5A1 ILE 105 HG23 -0.56 0.10 -0.06 -0.04 0.93 0.37 3mj5A1 ILE 105 HD13 0.14 -0.01 -0.19 -0.04 0.88 0.78 3mj5A1 LYS 106 H -0.21 0.55 0.17 -0.55 8.42 8.38 3mj5A1 LYS 106 HA -0.07 -0.13 0.57 -0.75 4.32 3.95 3mj5A1 LYS 106 HB2 -0.11 0.03 0.12 -0.04 1.87 1.87 3mj5A1 LYS 106 HB3 -0.18 -0.03 0.18 -0.04 1.79 1.71 3mj5A1 LYS 106 HG2 -0.03 0.10 -0.01 -0.04 1.46 1.49 3mj5A1 LYS 106 HG3 -0.05 -0.05 0.10 -0.04 1.46 1.42 3mj5A1 LYS 106 HD2 -0.04 -0.00 0.04 -0.04 1.69 1.64 3mj5A1 LYS 106 HD3 -0.07 -0.03 0.04 -0.04 1.68 1.58 3mj5A1 LYS 106 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 3mj5A1 LYS 106 HE3 0.00 0.08 0.02 -0.04 2.99 3.05 3mj5A1 TRP 107 H 0.15 0.03 0.22 -0.55 7.97 7.82 3mj5A1 TRP 107 HA -0.19 0.02 0.25 -0.75 4.62 3.95 3mj5A1 TRP 107 HB2 0.03 0.02 0.15 -0.04 3.23 3.39 3mj5A1 TRP 107 HB3 -0.02 0.03 0.10 -0.04 3.23 3.30 3mj5A1 TRP 107 HD1 0.08 0.05 0.04 -0.04 7.22 7.35 3mj5A1 TRP 107 HE1 0.11 -0.05 0.04 -0.04 10.20 10.26 3mj5A1 TRP 107 HE3 -0.03 0.07 -0.21 -0.04 7.59 7.38 3mj5A1 TRP 107 HZ2 0.06 0.09 0.06 -0.04 7.44 7.61 3mj5A1 TRP 107 HZ3 -0.01 0.07 -0.02 -0.04 7.13 7.14 3mj5A1 TRP 107 HH2 0.02 0.10 0.02 -0.04 7.19 7.28 3mj5A1 ALA 108 H -1.61 0.05 0.16 -0.55 8.40 6.45 3mj5A1 ALA 108 HA -0.75 0.03 0.44 -0.75 4.34 3.31 3mj5A1 ALA 108 HB3 -0.63 0.09 -0.03 -0.04 1.41 0.80 3mj5A1 ASP 109 H -0.62 0.20 0.13 -0.55 8.40 7.57 3mj5A1 ASP 109 HA -0.21 0.09 0.36 -0.75 4.63 4.12 3mj5A1 ASP 109 HB2 0.02 0.12 -0.28 -0.04 2.71 2.54 3mj5A1 ASP 109 HB3 0.02 -0.04 0.10 -0.04 2.70 2.73 3mj5A1 ASN 110 H -0.96 0.01 -0.18 -0.55 8.53 6.85 3mj5A1 ASN 110 HA 0.34 -0.06 0.33 -0.75 4.76 4.61 3mj5A1 ASN 110 HB2 0.08 0.33 -0.52 -0.04 2.88 2.73 3mj5A1 ASN 110 HB3 0.20 -0.10 0.06 -0.04 2.79 2.92 3mj5A1 ASN 110 HD21 0.15 -0.11 0.04 -0.04 7.03 7.07 3mj5A1 ASN 110 HD22 0.10 1.31 0.16 -0.04 7.74 9.27 3mj5A1 ASN 111 H -0.85 0.23 -0.15 -0.55 8.53 7.22 3mj5A1 ASN 111 HA -0.19 0.20 0.59 -0.75 4.76 4.60 3mj5A1 ASN 111 HB2 -0.79 -0.09 0.11 -0.04 2.88 2.08 3mj5A1 ASN 111 HB3 -0.87 0.16 0.00 -0.04 2.79 2.04 3mj5A1 ASN 111 HD21 -1.33 0.28 -0.05 -0.04 7.03 5.89 3mj5A1 ASN 111 HD22 -3.35 -0.02 -0.04 -0.04 7.74 4.28 3mj5A1 CYS 112 H 0.15 0.12 -0.35 -0.55 8.50 7.88 3mj5A1 CYS 112 HA 0.04 0.10 0.33 -0.75 4.58 4.30 3mj5A1 CYS 112 HB2 -0.05 0.14 0.14 -0.04 2.97 3.16 3mj5A1 CYS 112 HB3 0.38 0.02 0.14 -0.04 2.97 3.47 3mj5A1 TYR 113 H 0.40 0.22 -0.23 -0.55 8.29 8.13 3mj5A1 TYR 113 HA -0.30 0.05 0.37 -0.75 4.56 3.92 3mj5A1 TYR 113 HB2 -0.25 -0.08 -0.12 -0.04 3.06 2.56 3mj5A1 TYR 113 HB3 0.17 0.08 0.09 -0.04 2.98 3.28 3mj5A1 TYR 113 HD2 0.03 0.01 -0.16 -0.04 7.15 6.99 3mj5A1 TYR 113 HE2 0.04 0.21 -0.05 -0.04 6.85 7.00 3mj5A1 LEU 114 H -0.79 0.20 -0.26 -0.55 8.37 6.98 3mj5A1 LEU 114 HA -0.30 0.03 0.33 -0.75 4.35 3.65 3mj5A1 LEU 114 HB2 -0.29 0.15 0.07 -0.04 1.64 1.53 3mj5A1 LEU 114 HB3 -0.11 0.01 -0.04 -0.04 1.64 1.46 3mj5A1 LEU 114 HG -1.68 -0.09 -0.04 -0.04 1.64 -0.22 3mj5A1 LEU 114 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.84 3mj5A1 LEU 114 HD23 -0.19 0.01 -0.11 -0.04 0.89 0.55 3mj5A1 SER 115 H -0.17 0.46 -0.19 -0.55 8.46 8.01 3mj5A1 SER 115 HA -0.03 0.07 0.41 -0.75 4.49 4.18 3mj5A1 SER 115 HB2 -0.09 0.03 0.11 -0.04 3.95 3.95 3mj5A1 SER 115 HB3 -0.02 0.19 0.16 -0.04 3.93 4.22 3mj5A1 SER 116 H -0.06 0.41 -0.24 -0.55 8.46 8.02 3mj5A1 SER 116 HA -0.02 0.05 0.26 -0.75 4.49 4.02 3mj5A1 SER 116 HB2 -0.13 0.11 0.12 -0.04 3.95 4.01 3mj5A1 SER 116 HB3 0.06 -0.04 -0.10 -0.04 3.93 3.81 3mj5A1 VAL 117 H -0.06 0.51 -0.12 -0.55 8.24 8.02 3mj5A1 VAL 117 HA 0.02 0.00 0.38 -0.75 4.13 3.77 3mj5A1 VAL 117 HB -0.03 0.11 0.10 -0.04 2.12 2.26 3mj5A1 VAL 117 HG13 0.03 -0.00 -0.18 -0.04 0.97 0.78 3mj5A1 VAL 117 HG23 0.02 0.07 -0.04 -0.04 0.95 0.95 3mj5A1 LEU 118 H -0.01 0.63 -0.28 -0.55 8.37 8.17 3mj5A1 LEU 118 HA 0.13 -0.04 0.22 -0.75 4.35 3.91 3mj5A1 LEU 118 HB2 0.13 -0.05 0.02 -0.04 1.64 1.69 3mj5A1 LEU 118 HB3 0.03 0.15 0.11 -0.04 1.64 1.89 3mj5A1 LEU 118 HG 0.05 0.19 -0.27 -0.04 1.64 1.57 3mj5A1 LEU 118 HD13 0.19 -0.04 -0.03 -0.04 0.93 1.02 3mj5A1 LEU 118 HD23 0.17 -0.04 -0.20 -0.04 0.89 0.78 3mj5A1 LEU 119 H -0.14 0.38 -0.20 -0.55 8.37 7.86 3mj5A1 LEU 119 HA -0.18 0.15 0.51 -0.75 4.35 4.08 3mj5A1 LEU 119 HB2 -0.66 -0.05 0.08 -0.04 1.64 0.96 3mj5A1 LEU 119 HB3 -0.79 -0.04 -0.05 -0.04 1.64 0.72 3mj5A1 LEU 119 HG -0.13 0.09 0.02 -0.04 1.64 1.58 3mj5A1 LEU 119 HD13 -0.10 -0.06 -0.11 -0.04 0.93 0.62 3mj5A1 LEU 119 HD23 -0.11 0.00 -0.18 -0.04 0.89 0.56 3mj5A1 ALA 120 H -0.19 0.58 -0.17 -0.55 8.40 8.08 3mj5A1 ALA 120 HA -0.18 0.03 0.39 -0.75 4.34 3.81 3mj5A1 ALA 120 HB3 -0.53 -0.01 0.01 -0.04 1.41 0.83 3mj5A1 LEU 121 H -0.13 0.65 -0.11 -0.55 8.37 8.24 3mj5A1 LEU 121 HA -0.23 -0.02 0.30 -0.75 4.35 3.65 3mj5A1 LEU 121 HB2 0.02 0.10 0.04 -0.04 1.64 1.75 3mj5A1 LEU 121 HB3 -0.18 -0.02 -0.07 -0.04 1.64 1.33 3mj5A1 LEU 121 HG -0.03 0.17 -0.02 -0.04 1.64 1.73 3mj5A1 LEU 121 HD13 0.18 -0.03 -0.15 -0.04 0.93 0.89 3mj5A1 LEU 121 HD23 -0.09 -0.02 -0.10 -0.04 0.89 0.64 3mj5A1 GLN 122 H -0.05 0.32 -0.44 -0.55 8.47 7.76 3mj5A1 GLN 122 HA 0.07 0.02 0.24 -0.75 4.36 3.94 3mj5A1 GLN 122 HB2 -0.08 0.12 0.09 -0.04 2.15 2.24 3mj5A1 GLN 122 HB3 -0.08 -0.04 0.15 -0.04 2.02 2.01 3mj5A1 GLN 122 HG2 0.01 -0.10 0.04 -0.04 2.40 2.30 3mj5A1 GLN 122 HG3 0.02 0.44 0.19 -0.04 2.39 3.00 3mj5A1 GLN 122 HE21 -0.03 0.17 0.11 -0.04 6.97 7.18 3mj5A1 GLN 122 HE22 -0.02 0.20 -0.16 -0.04 7.69 7.67 3mj5A1 GLN 123 H -0.14 0.36 -0.76 -0.55 8.47 7.39 3mj5A1 GLN 123 HA -0.08 0.15 0.77 -0.75 4.36 4.45 3mj5A1 GLN 123 HB2 -0.13 0.04 0.01 -0.04 2.15 2.02 3mj5A1 GLN 123 HB3 -0.07 -0.09 0.12 -0.04 2.02 1.94 3mj5A1 GLN 123 HG2 -0.07 -0.00 -0.10 -0.04 2.40 2.18 3mj5A1 GLN 123 HG3 -0.10 0.15 -0.08 -0.04 2.39 2.33 3mj5A1 GLN 123 HE21 0.60 -0.16 -0.13 -0.04 6.97 7.24 3mj5A1 GLN 123 HE22 -0.10 0.52 -0.13 -0.04 7.69 7.95 3mj5A1 LEU 124 H -0.15 0.62 -0.10 -0.55 8.37 8.20 3mj5A1 LEU 124 HA -0.11 0.15 0.97 -0.75 4.35 4.60 3mj5A1 LEU 124 HB2 -0.43 -0.02 -0.07 -0.04 1.64 1.08 3mj5A1 LEU 124 HB3 -0.59 -0.04 -0.11 -0.04 1.64 0.85 3mj5A1 LEU 124 HG -0.40 0.31 -0.13 -0.04 1.64 1.38 3mj5A1 LEU 124 HD13 -0.81 -0.05 -0.20 -0.04 0.93 -0.17 3mj5A1 LEU 124 HD23 -0.35 -0.02 -0.18 -0.04 0.89 0.31 3mj5A1 GLU 125 H -0.00 0.18 0.06 -0.55 8.60 8.29 3mj5A1 GLU 125 HA -0.02 0.14 0.61 -0.75 4.29 4.27 3mj5A1 GLU 125 HB2 0.05 -0.05 0.25 -0.04 2.09 2.29 3mj5A1 GLU 125 HB3 0.01 -0.00 0.09 -0.04 1.99 2.05 3mj5A1 GLU 125 HG2 0.01 0.03 0.04 -0.04 2.34 2.37 3mj5A1 GLU 125 HG3 0.05 0.05 0.17 -0.04 2.34 2.57 3mj5A1 VAL 126 H -0.07 0.55 0.19 -0.55 8.24 8.35 3mj5A1 VAL 126 HA -0.03 0.10 0.65 -0.75 4.13 4.10 3mj5A1 VAL 126 HB -0.00 0.02 -0.15 -0.04 2.12 1.95 3mj5A1 VAL 126 HG13 -0.29 0.02 -0.17 -0.04 0.97 0.49 3mj5A1 VAL 126 HG23 -0.26 -0.02 -0.13 -0.04 0.95 0.50 3mj5A1 LYS 127 H -0.16 0.18 0.19 -0.55 8.42 8.08 3mj5A1 LYS 127 HA -0.18 0.21 0.87 -0.75 4.32 4.47 3mj5A1 LYS 127 HB2 -0.05 -0.04 0.05 -0.04 1.87 1.79 3mj5A1 LYS 127 HB3 -0.03 0.07 -0.01 -0.04 1.79 1.79 3mj5A1 LYS 127 HG2 0.00 0.03 0.03 -0.04 1.46 1.48 3mj5A1 LYS 127 HG3 -0.03 0.05 -0.37 -0.04 1.46 1.07 3mj5A1 LYS 127 HD2 -0.00 -0.01 -0.08 -0.04 1.69 1.55 3mj5A1 LYS 127 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.60 3mj5A1 LYS 127 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 3mj5A1 LYS 127 HE3 0.00 0.05 -0.05 -0.04 2.99 2.95 3mj5A1 PHE 128 H 0.03 0.17 0.13 -0.55 8.34 8.11 3mj5A1 PHE 128 HA 0.01 0.30 1.30 -0.75 4.62 5.46 3mj5A1 PHE 128 HB2 -0.00 -0.07 -0.04 -0.04 3.15 3.00 3mj5A1 PHE 128 HB3 -0.05 -0.03 0.11 -0.04 3.06 3.05 3mj5A1 PHE 128 HD2 0.01 0.20 -0.21 -0.04 7.28 7.24 3mj5A1 PHE 128 HE2 -0.35 0.02 -0.22 -0.04 7.38 6.79 3mj5A1 PHE 128 HZ -0.12 -0.01 -0.17 -0.04 7.32 6.98 3mj5A1 ASN 129 H 0.17 0.48 0.13 -0.55 8.53 8.78 3mj5A1 ASN 129 HA 0.05 0.10 0.63 -0.75 4.76 4.78 3mj5A1 ASN 129 HB2 0.17 0.04 0.06 -0.04 2.88 3.10 3mj5A1 ASN 129 HB3 0.20 0.00 0.01 -0.04 2.79 2.96 3mj5A1 ASN 129 HD21 0.06 -0.05 -0.19 -0.04 7.03 6.81 3mj5A1 ASN 129 HD22 0.10 0.08 -0.09 -0.04 7.74 7.78 3mj5A1 ALA 130 H -0.07 0.10 0.02 -0.55 8.40 7.91 3mj5A1 ALA 130 HA -0.99 0.25 0.44 -0.75 4.34 3.29 3mj5A1 ALA 130 HB3 -0.38 0.02 0.11 -0.04 1.41 1.12 3mj5A1 PRO 131 HA -0.14 0.00 0.38 -0.51 4.44 4.17 3mj5A1 PRO 131 HB2 -0.30 -0.01 0.14 -0.04 2.28 2.07 3mj5A1 PRO 131 HB3 -0.04 -0.03 0.14 -0.04 2.02 2.05 3mj5A1 PRO 131 HG2 -0.08 0.10 0.19 -0.04 2.03 2.20 3mj5A1 PRO 131 HG3 -0.09 0.00 0.17 -0.04 2.03 2.08 3mj5A1 PRO 131 HD2 -0.51 0.27 0.33 -0.04 3.68 3.72 3mj5A1 PRO 131 HD3 -0.38 0.30 0.39 -0.04 3.65 3.92 3mj5A1 ALA 132 H -0.81 0.57 -0.17 -0.55 8.40 7.43 3mj5A1 ALA 132 HA -0.60 0.02 0.39 -0.75 4.34 3.40 3mj5A1 ALA 132 HB3 -0.61 -0.00 -0.01 -0.04 1.41 0.74 3mj5A1 LEU 133 H -0.23 0.19 -0.13 -0.55 8.37 7.65 3mj5A1 LEU 133 HA 0.00 0.01 0.46 -0.75 4.35 4.06 3mj5A1 LEU 133 HB2 -0.21 0.07 0.15 -0.04 1.64 1.60 3mj5A1 LEU 133 HB3 -0.70 -0.00 -0.03 -0.04 1.64 0.87 3mj5A1 LEU 133 HG -0.30 -0.01 0.04 -0.04 1.64 1.32 3mj5A1 LEU 133 HD13 -0.91 0.01 0.04 -0.04 0.93 0.03 3mj5A1 LEU 133 HD23 -0.32 -0.01 -0.06 -0.04 0.89 0.46 3mj5A1 GLN 134 H -0.01 0.62 -0.14 -0.55 8.47 8.39 3mj5A1 GLN 134 HA 0.27 -0.02 0.33 -0.75 4.36 4.19 3mj5A1 GLN 134 HB2 -0.00 0.05 0.15 -0.04 2.15 2.30 3mj5A1 GLN 134 HB3 0.05 -0.02 -0.03 -0.04 2.02 1.98 3mj5A1 GLN 134 HG2 0.08 -0.08 0.05 -0.04 2.40 2.41 3mj5A1 GLN 134 HG3 0.11 0.00 -0.12 -0.04 2.39 2.33 3mj5A1 GLN 134 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.86 3mj5A1 GLN 134 HE22 0.02 0.50 0.11 -0.04 7.69 8.27 3mj5A1 GLU 135 H 0.01 0.63 -0.00 -0.55 8.60 8.69 3mj5A1 GLU 135 HA 0.04 0.01 0.37 -0.75 4.29 3.96 3mj5A1 GLU 135 HB2 0.06 0.08 0.11 -0.04 2.09 2.30 3mj5A1 GLU 135 HB3 0.06 -0.04 0.01 -0.04 1.99 1.97 3mj5A1 GLU 135 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.29 3mj5A1 GLU 135 HG3 0.00 0.17 0.16 -0.04 2.34 2.63 3mj5A1 ALA 136 H 0.10 0.58 -0.20 -0.55 8.40 8.32 3mj5A1 ALA 136 HA 0.11 -0.00 0.40 -0.75 4.34 4.09 3mj5A1 ALA 136 HB3 0.24 -0.02 -0.02 -0.04 1.41 1.57 3mj5A1 TYR 137 H 0.17 0.66 -0.26 -0.55 8.29 8.30 3mj5A1 TYR 137 HA -0.91 -0.03 0.51 -0.75 4.56 3.37 3mj5A1 TYR 137 HB2 -0.11 0.00 0.08 -0.04 3.06 2.99 3mj5A1 TYR 137 HB3 0.03 0.13 0.18 -0.04 2.98 3.29 3mj5A1 TYR 137 HD2 -0.53 -0.05 0.01 -0.04 7.15 6.53 3mj5A1 TYR 137 HE2 -0.17 0.08 -0.04 -0.04 6.85 6.67 3mj5A1 TYR 138 H 0.12 0.66 0.03 -0.55 8.29 8.55 3mj5A1 TYR 138 HA -0.28 0.03 0.39 -0.75 4.56 3.95 3mj5A1 TYR 138 HB2 -0.07 -0.01 0.10 -0.04 3.06 3.04 3mj5A1 TYR 138 HB3 -0.06 0.13 0.20 -0.04 2.98 3.21 3mj5A1 TYR 138 HD2 -0.08 0.02 -0.12 -0.04 7.15 6.93 3mj5A1 TYR 138 HE2 -0.06 -0.01 -0.04 -0.04 6.85 6.69 3mj5A1 ARG 139 H 0.07 0.50 -0.28 -0.55 8.46 8.20 3mj5A1 ARG 139 HA -0.07 0.03 0.36 -0.75 4.34 3.91 3mj5A1 ARG 139 HB2 0.03 0.04 0.15 -0.04 1.90 2.08 3mj5A1 ARG 139 HB3 -0.02 0.03 0.09 -0.04 1.80 1.85 3mj5A1 ARG 139 HG2 0.10 -0.03 0.03 -0.04 1.67 1.72 3mj5A1 ARG 139 HG3 0.19 0.05 0.03 -0.04 1.67 1.90 3mj5A1 ARG 139 HD2 0.06 -0.03 -0.03 -0.04 3.22 3.19 3mj5A1 ARG 139 HD3 0.07 -0.03 -0.06 -0.04 3.22 3.17 3mj5A1 ALA 140 H -0.21 0.37 -0.38 -0.55 8.40 7.63 3mj5A1 ALA 140 HA -0.20 -0.08 0.15 -0.75 4.34 3.45 3mj5A1 ALA 140 HB3 -0.22 0.01 0.07 -0.04 1.41 1.23 3mj5A1 ARG 141 H -0.45 0.70 -0.03 -0.55 8.46 8.13 3mj5A1 ARG 141 HA -0.26 0.01 0.44 -0.75 4.34 3.78 3mj5A1 ARG 141 HB2 -0.46 0.07 -0.01 -0.04 1.90 1.46 3mj5A1 ARG 141 HB3 -0.36 -0.02 0.15 -0.04 1.80 1.53 3mj5A1 ARG 141 HG2 -0.88 -0.05 0.12 -0.04 1.67 0.82 3mj5A1 ARG 141 HG3 -0.78 0.01 0.02 -0.04 1.67 0.88 3mj5A1 ARG 141 HD2 -0.49 0.01 0.05 -0.04 3.22 2.75 3mj5A1 ARG 141 HD3 -1.93 -0.04 -0.04 -0.04 3.22 1.16 3mj5A1 ALA 142 H -0.26 0.11 -1.17 -0.55 8.40 6.53 3mj5A1 ALA 142 HA -0.18 0.15 0.76 -0.75 4.34 4.31 3mj5A1 ALA 142 HB3 -0.25 0.01 0.06 -0.04 1.41 1.19 3mj5A1 GLY 143 H -0.15 0.57 -0.23 -0.55 8.43 8.08 3mj5A1 GLY 143 HA2 -0.04 0.02 0.30 -0.51 4.01 3.78 3mj5A1 GLY 143 HA3 -0.04 0.09 0.48 -0.51 4.01 4.03 3mj5A1 ASP 144 H -0.14 0.60 -0.10 -0.55 8.40 8.21 3mj5A1 ASP 144 HA -0.14 0.18 1.09 -0.75 4.63 5.01 3mj5A1 ASP 144 HB2 -0.04 0.05 -0.02 -0.04 2.71 2.66 3mj5A1 ASP 144 HB3 -0.07 0.09 0.15 -0.04 2.70 2.83 3mj5A1 ALA 145 H -0.98 0.30 -0.03 -0.55 8.40 7.14 3mj5A1 ALA 145 HA -0.22 0.16 0.31 -0.75 4.34 3.84 3mj5A1 ALA 145 HB3 -0.68 0.04 -0.04 -0.04 1.41 0.68 3mj5A1 ALA 146 H -0.30 0.19 -0.20 -0.55 8.40 7.54 3mj5A1 ALA 146 HA 0.10 0.12 0.24 -0.75 4.34 4.05 3mj5A1 ALA 146 HB3 0.01 0.04 -0.07 -0.04 1.41 1.35 3mj5A1 ASN 147 H -0.01 0.20 -0.16 -0.55 8.53 8.01 3mj5A1 ASN 147 HA 0.07 0.05 0.34 -0.75 4.76 4.47 3mj5A1 ASN 147 HB2 0.10 0.06 0.04 -0.04 2.88 3.04 3mj5A1 ASN 147 HB3 0.20 0.02 -0.09 -0.04 2.79 2.88 3mj5A1 ASN 147 HD21 0.05 0.02 -0.09 -0.04 7.03 6.97 3mj5A1 ASN 147 HD22 0.33 -0.02 -0.06 -0.04 7.74 7.95 3mj5A1 PHE 148 H 0.18 0.17 -0.29 -0.55 8.34 7.84 3mj5A1 PHE 148 HA 0.01 0.04 0.31 -0.75 4.62 4.23 3mj5A1 PHE 148 HB2 0.01 0.19 -0.05 -0.04 3.15 3.26 3mj5A1 PHE 148 HB3 -0.02 0.07 0.01 -0.04 3.06 3.09 3mj5A1 PHE 148 HD2 0.02 -0.01 -0.15 -0.04 7.28 7.10 3mj5A1 PHE 148 HE2 -0.18 0.01 -0.08 -0.04 7.38 7.09 3mj5A1 PHE 148 HZ -0.22 0.02 -0.10 -0.04 7.32 6.97 3mj5A1 CYS 149 H 0.11 0.60 -0.18 -0.55 8.50 8.49 3mj5A1 CYS 149 HA -0.06 0.01 0.43 -0.75 4.58 4.20 3mj5A1 CYS 149 HB2 0.06 0.15 0.08 -0.04 2.97 3.21 3mj5A1 CYS 149 HB3 0.16 -0.08 -0.06 -0.04 2.97 2.95 3mj5A1 ALA 150 H -0.02 0.51 -0.23 -0.55 8.40 8.12 3mj5A1 ALA 150 HA -0.11 -0.03 0.13 -0.75 4.34 3.57 3mj5A1 ALA 150 HB3 -0.06 0.04 0.05 -0.04 1.41 1.41 3mj5A1 LEU 151 H -0.02 0.45 -0.57 -0.55 8.37 7.67 3mj5A1 LEU 151 HA -0.31 -0.02 0.34 -0.75 4.35 3.61 3mj5A1 LEU 151 HB2 -0.13 0.16 0.10 -0.04 1.64 1.73 3mj5A1 LEU 151 HB3 -0.01 -0.05 -0.07 -0.04 1.64 1.46 3mj5A1 LEU 151 HG -0.13 0.09 -0.05 -0.04 1.64 1.51 3mj5A1 LEU 151 HD13 0.02 -0.03 -0.23 -0.04 0.93 0.64 3mj5A1 LEU 151 HD23 -0.71 -0.02 -0.08 -0.04 0.89 0.04 3mj5A1 ILE 152 H -0.26 0.63 0.00 -0.55 8.25 8.07 3mj5A1 ILE 152 HA -0.05 0.01 0.36 -0.75 4.18 3.74 3mj5A1 ILE 152 HB -0.19 0.07 0.13 -0.04 1.89 1.85 3mj5A1 ILE 152 HG12 -0.38 -0.03 -0.02 -0.04 1.49 1.02 3mj5A1 ILE 152 HG13 -0.82 0.12 0.03 -0.04 1.21 0.51 3mj5A1 ILE 152 HG23 -0.04 -0.02 -0.21 -0.04 0.93 0.62 3mj5A1 ILE 152 HD13 -0.45 -0.02 -0.13 -0.04 0.88 0.24 3mj5A1 LEU 153 H -0.08 0.67 -0.29 -0.55 8.37 8.12 3mj5A1 LEU 153 HA 0.02 -0.04 0.26 -0.75 4.35 3.82 3mj5A1 LEU 153 HB2 -0.08 0.13 0.08 -0.04 1.64 1.73 3mj5A1 LEU 153 HB3 -0.05 0.10 -0.08 -0.04 1.64 1.57 3mj5A1 LEU 153 HG 0.02 0.01 -0.10 -0.04 1.64 1.53 3mj5A1 LEU 153 HD13 0.01 -0.03 -0.17 -0.04 0.93 0.69 3mj5A1 LEU 153 HD23 0.13 -0.02 -0.30 -0.04 0.89 0.66 3mj5A1 ALA 154 H -0.19 0.57 -0.09 -0.55 8.40 8.14 3mj5A1 ALA 154 HA -0.25 -0.01 0.31 -0.75 4.34 3.64 3mj5A1 ALA 154 HB3 -0.85 -0.02 0.06 -0.04 1.41 0.55 3mj5A1 TYR 155 H -0.09 0.90 -0.07 -0.55 8.29 8.48 3mj5A1 TYR 155 HA 0.19 -0.02 0.51 -0.75 4.56 4.48 3mj5A1 TYR 155 HB2 -0.06 0.08 0.07 -0.04 3.06 3.11 3mj5A1 TYR 155 HB3 0.06 -0.03 -0.07 -0.04 2.98 2.89 3mj5A1 TYR 155 HD2 -0.09 -0.01 -0.12 -0.04 7.15 6.89 3mj5A1 TYR 155 HE2 -0.34 -0.02 -0.06 -0.04 6.85 6.39 3mj5A1 SER 156 H 0.00 0.53 -0.31 -0.55 8.46 8.14 3mj5A1 SER 156 HA -0.62 0.13 0.72 -0.75 4.49 3.96 3mj5A1 SER 156 HB2 -0.01 -0.10 0.07 -0.04 3.95 3.87 3mj5A1 SER 156 HB3 0.08 -0.05 -0.00 -0.04 3.93 3.92 3mj5A1 ASN 157 H -0.07 0.28 -0.46 -0.55 8.53 7.74 3mj5A1 ASN 157 HA -0.06 0.02 0.28 -0.75 4.76 4.25 3mj5A1 ASN 157 HB2 -0.08 0.10 -0.19 -0.04 2.88 2.67 3mj5A1 ASN 157 HB3 -0.03 -0.08 0.17 -0.04 2.79 2.81 3mj5A1 ASN 157 HD21 0.03 -0.05 -0.04 -0.04 7.03 6.92 3mj5A1 ASN 157 HD22 -0.12 0.02 -0.30 -0.04 7.74 7.30 3mj5A1 LYS 158 H -0.03 0.50 -0.07 -0.55 8.42 8.26 3mj5A1 LYS 158 HA 0.00 0.13 0.77 -0.75 4.32 4.46 3mj5A1 LYS 158 HB2 0.09 -0.07 -0.14 -0.04 1.87 1.71 3mj5A1 LYS 158 HB3 0.08 -0.01 -0.03 -0.04 1.79 1.80 3mj5A1 LYS 158 HG2 0.00 0.11 -0.68 -0.04 1.46 0.85 3mj5A1 LYS 158 HG3 0.12 -0.10 -0.16 -0.04 1.46 1.28 3mj5A1 LYS 158 HD2 0.00 0.17 -0.17 -0.04 1.69 1.65 3mj5A1 LYS 158 HD3 0.02 -0.11 -0.09 -0.04 1.68 1.46 3mj5A1 LYS 158 HE2 0.03 -0.05 -0.14 -0.04 2.99 2.79 3mj5A1 LYS 158 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 3mj5A1 THR 159 H 0.02 0.17 0.10 -0.55 8.28 8.02 3mj5A1 THR 159 HA -0.02 0.24 0.96 -0.75 4.39 4.82 3mj5A1 THR 159 HB -0.02 -0.01 0.08 -0.04 4.32 4.33 3mj5A1 THR 159 HG23 -0.02 0.01 -0.22 -0.04 1.22 0.96 3mj5A1 VAL 160 H -0.03 0.13 0.09 -0.55 8.24 7.88 3mj5A1 VAL 160 HA 0.09 0.07 0.38 -0.75 4.13 3.92 3mj5A1 VAL 160 HB -0.23 0.01 0.13 -0.04 2.12 1.99 3mj5A1 VAL 160 HG13 0.03 0.01 -0.17 -0.04 0.97 0.81 3mj5A1 VAL 160 HG23 -0.09 0.00 0.05 -0.04 0.95 0.87 3mj5A1 GLY 161 H 0.09 0.34 0.18 -0.55 8.43 8.49 3mj5A1 GLY 161 HA2 -0.00 -0.13 0.31 -0.51 4.01 3.68 3mj5A1 GLY 161 HA3 -0.00 0.15 0.81 -0.51 4.01 4.46 3mj5A1 GLU 162 H 0.05 0.35 -0.16 -0.55 8.60 8.30 3mj5A1 GLU 162 HA 0.04 0.00 0.42 -0.75 4.29 4.00 3mj5A1 GLU 162 HB2 0.05 0.06 0.10 -0.04 2.09 2.27 3mj5A1 GLU 162 HB3 -0.00 0.14 -0.06 -0.04 1.99 2.03 3mj5A1 GLU 162 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 3mj5A1 GLU 162 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.29 3mj5A1 LEU 163 H 0.03 0.10 0.24 -0.55 8.37 8.19 3mj5A1 LEU 163 HA 0.07 0.14 0.81 -0.75 4.35 4.62 3mj5A1 LEU 163 HB2 0.10 -0.01 0.20 -0.04 1.64 1.90 3mj5A1 LEU 163 HB3 0.01 0.05 0.17 -0.04 1.64 1.83 3mj5A1 LEU 163 HG 0.01 0.04 -0.14 -0.04 1.64 1.51 3mj5A1 LEU 163 HD13 0.26 -0.02 0.12 -0.04 0.93 1.24 3mj5A1 LEU 163 HD23 0.11 0.01 -0.03 -0.04 0.89 0.94 3mj5A1 GLY 164 H -0.55 0.12 0.22 -0.55 8.43 7.67 3mj5A1 GLY 164 HA2 -0.43 0.24 0.89 -0.51 4.01 4.20 3mj5A1 GLY 164 HA3 -1.67 0.04 0.13 -0.51 4.01 2.00 3mj5A1 ASP 165 H -0.18 0.23 0.09 -0.55 8.40 7.99 3mj5A1 ASP 165 HA 0.09 0.15 0.72 -0.75 4.63 4.84 3mj5A1 ASP 165 HB2 -0.09 0.15 0.02 -0.04 2.71 2.74 3mj5A1 ASP 165 HB3 -0.01 -0.02 0.13 -0.04 2.70 2.76 3mj5A1 VAL 166 H 0.02 0.22 0.09 -0.55 8.24 8.02 3mj5A1 VAL 166 HA 0.06 0.11 0.29 -0.75 4.13 3.83 3mj5A1 VAL 166 HB -0.09 -0.02 0.06 -0.04 2.12 2.03 3mj5A1 VAL 166 HG13 0.07 0.02 -0.24 -0.04 0.97 0.78 3mj5A1 VAL 166 HG23 -0.76 0.05 0.02 -0.04 0.95 0.22 3mj5A1 ARG 167 H 0.07 0.10 -0.16 -0.55 8.46 7.92 3mj5A1 ARG 167 HA 0.06 0.13 0.30 -0.75 4.34 4.07 3mj5A1 ARG 167 HB2 0.03 0.06 -0.01 -0.04 1.90 1.94 3mj5A1 ARG 167 HB3 0.03 -0.07 0.00 -0.04 1.80 1.73 3mj5A1 ARG 167 HG2 0.01 0.01 -0.36 -0.04 1.67 1.29 3mj5A1 ARG 167 HG3 0.00 0.05 -0.13 -0.04 1.67 1.55 3mj5A1 ARG 167 HD2 -0.02 0.04 -0.17 -0.04 3.22 3.03 3mj5A1 ARG 167 HD3 -0.01 0.03 -0.12 -0.04 3.22 3.08 3mj5A1 GLU 168 H 0.04 0.06 -0.20 -0.55 8.60 7.95 3mj5A1 GLU 168 HA -0.01 0.08 0.36 -0.75 4.29 3.96 3mj5A1 GLU 168 HB2 0.05 -0.03 0.08 -0.04 2.09 2.15 3mj5A1 GLU 168 HB3 0.12 0.10 -0.10 -0.04 1.99 2.07 3mj5A1 GLU 168 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 3mj5A1 GLU 168 HG3 0.03 -0.05 0.01 -0.04 2.34 2.29 3mj5A1 THR 169 H 0.12 0.52 -0.26 -0.55 8.28 8.11 3mj5A1 THR 169 HA 0.29 0.06 0.44 -0.75 4.39 4.42 3mj5A1 THR 169 HB 0.15 0.12 0.01 -0.04 4.32 4.56 3mj5A1 THR 169 HG23 0.13 -0.01 -0.13 -0.04 1.22 1.17 3mj5A1 MET 170 H 0.09 0.48 -0.25 -0.55 8.47 8.25 3mj5A1 MET 170 HA 0.12 -0.00 0.38 -0.75 4.52 4.26 3mj5A1 MET 170 HB2 0.10 0.12 0.13 -0.04 2.15 2.46 3mj5A1 MET 170 HB3 0.16 -0.04 -0.04 -0.04 2.03 2.07 3mj5A1 MET 170 HG2 0.14 0.15 -0.05 -0.04 2.63 2.83 3mj5A1 MET 170 HG3 0.25 -0.06 -0.12 -0.04 2.56 2.59 3mj5A1 MET 170 HE3 0.23 0.00 -0.11 -0.04 2.10 2.18 3mj5A1 THR 171 H 0.01 0.41 -0.36 -0.55 8.28 7.79 3mj5A1 THR 171 HA -0.01 -0.01 0.20 -0.75 4.39 3.81 3mj5A1 THR 171 HB -0.23 0.30 0.20 -0.04 4.32 4.55 3mj5A1 THR 171 HG23 -0.17 -0.02 -0.12 -0.04 1.22 0.87 3mj5A1 HIS 172 H -0.03 0.34 -0.17 -0.55 8.41 8.00 3mj5A1 HIS 172 HA 0.07 0.05 0.48 -0.75 4.63 4.47 3mj5A1 HIS 172 HB2 0.10 0.01 0.03 -0.04 3.26 3.37 3mj5A1 HIS 172 HB3 0.15 0.09 -0.10 -0.04 3.20 3.29 3mj5A1 HIS 172 HD2 0.07 -0.06 -0.12 -0.04 6.97 6.82 3mj5A1 HIS 172 HE1 0.06 -0.05 -0.02 -0.04 7.75 7.69 3mj5A1 LEU 173 H 0.16 0.49 -0.14 -0.55 8.37 8.33 3mj5A1 LEU 173 HA 0.06 0.02 0.35 -0.75 4.35 4.03 3mj5A1 LEU 173 HB2 0.11 0.17 0.15 -0.04 1.64 2.03 3mj5A1 LEU 173 HB3 0.18 -0.01 -0.12 -0.04 1.64 1.65 3mj5A1 LEU 173 HG -0.02 0.02 -0.01 -0.04 1.64 1.58 3mj5A1 LEU 173 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.80 3mj5A1 LEU 173 HD23 -0.31 -0.01 -0.04 -0.04 0.89 0.48 3mj5A1 LEU 174 H 0.13 0.82 -0.08 -0.55 8.37 8.69 3mj5A1 LEU 174 HA 0.18 -0.01 0.27 -0.75 4.35 4.03 3mj5A1 LEU 174 HB2 0.09 0.10 0.02 -0.04 1.64 1.81 3mj5A1 LEU 174 HB3 0.12 -0.08 0.03 -0.04 1.64 1.67 3mj5A1 LEU 174 HG 0.17 0.12 0.06 -0.04 1.64 1.95 3mj5A1 LEU 174 HD13 0.24 -0.02 -0.13 -0.04 0.93 0.98 3mj5A1 LEU 174 HD23 0.22 -0.01 -0.11 -0.04 0.89 0.95 3mj5A1 GLN 175 H 0.05 0.32 -0.76 -0.55 8.47 7.54 3mj5A1 GLN 175 HA -0.05 -0.07 0.63 -0.75 4.36 4.11 3mj5A1 GLN 175 HB2 -0.08 0.51 0.21 -0.04 2.15 2.76 3mj5A1 GLN 175 HB3 -0.31 -0.09 0.07 -0.04 2.02 1.65 3mj5A1 GLN 175 HG2 -0.05 -0.14 0.13 -0.04 2.40 2.30 3mj5A1 GLN 175 HG3 -0.03 0.28 0.15 -0.04 2.39 2.75 3mj5A1 GLN 175 HE21 0.02 -0.04 0.04 -0.04 6.97 6.95 3mj5A1 GLN 175 HE22 -0.03 -0.05 0.06 -0.04 7.69 7.63 3mj5A1 HIS 176 H 0.12 0.86 -0.13 -0.55 8.41 8.71 3mj5A1 HIS 176 HA 0.03 0.18 0.99 -0.75 4.63 5.08 3mj5A1 HIS 176 HB2 -0.20 0.06 0.18 -0.04 3.26 3.27 3mj5A1 HIS 176 HB3 -0.13 -0.22 0.28 -0.04 3.20 3.09 3mj5A1 HIS 176 HD2 -0.26 0.19 0.05 -0.04 6.97 6.90 3mj5A1 HIS 176 HE1 0.02 0.08 0.04 -0.04 7.75 7.84 3mj5A1 ALA 177 H 0.11 0.43 -0.37 -0.55 8.40 8.03 3mj5A1 ALA 177 HA 0.11 0.22 1.12 -0.75 4.34 5.04 3mj5A1 ALA 177 HB3 0.04 0.01 -0.02 -0.04 1.41 1.40 3mj5A1 ASN 178 H -0.03 0.63 0.22 -0.55 8.53 8.80 3mj5A1 ASN 178 HA 0.03 0.05 0.61 -0.75 4.76 4.69 3mj5A1 ASN 178 HB2 0.01 0.05 0.02 -0.04 2.88 2.92 3mj5A1 ASN 178 HB3 -0.00 -0.01 0.22 -0.04 2.79 2.96 3mj5A1 ASN 178 HD21 0.01 0.01 -0.02 -0.04 7.03 7.00 3mj5A1 ASN 178 HD22 0.01 0.03 -0.00 -0.04 7.74 7.73 3mj5A1 LEU 179 H 0.02 0.39 0.27 -0.55 8.37 8.50 3mj5A1 LEU 179 HA 0.01 0.19 0.86 -0.75 4.35 4.65 3mj5A1 LEU 179 HB2 0.01 0.00 0.09 -0.04 1.64 1.70 3mj5A1 LEU 179 HB3 -0.01 -0.01 0.15 -0.04 1.64 1.73 3mj5A1 LEU 179 HG 0.04 0.07 -0.33 -0.04 1.64 1.38 3mj5A1 LEU 179 HD13 0.03 0.00 -0.12 -0.04 0.93 0.80 3mj5A1 LEU 179 HD23 0.04 0.04 -0.10 -0.04 0.89 0.84 3mj5A1 GLU 180 H 0.01 0.09 -0.09 -0.55 8.60 8.07 3mj5A1 GLU 180 HA 0.00 0.06 0.35 -0.75 4.29 3.95 3mj5A1 GLU 180 HB2 0.01 0.04 0.06 -0.04 2.09 2.16 3mj5A1 GLU 180 HB3 0.01 -0.01 0.12 -0.04 1.99 2.07 3mj5A1 GLU 180 HG2 0.01 -0.11 -0.07 -0.04 2.34 2.13 3mj5A1 GLU 180 HG3 0.01 0.07 -0.29 -0.04 2.34 2.09 3mj5A1 SER 181 H 0.00 0.04 -0.44 -0.55 8.46 7.51 3mj5A1 SER 181 HA 0.00 0.21 0.87 -0.75 4.49 4.82 3mj5A1 SER 181 HB2 0.01 0.02 0.09 -0.04 3.95 4.02 3mj5A1 SER 181 HB3 0.01 -0.03 -0.02 -0.04 3.93 3.84 3mj5A1 ALA 182 H -0.01 0.49 -0.12 -0.55 8.40 8.22 3mj5A1 ALA 182 HA -0.02 0.33 0.56 -0.75 4.34 4.46 3mj5A1 ALA 182 HB3 -0.04 -0.03 0.16 -0.04 1.41 1.46 3mj5A1 LYS 183 H -0.01 0.49 0.51 -0.55 8.42 8.85 3mj5A1 LYS 183 HA -0.01 0.22 1.09 -0.75 4.32 4.87 3mj5A1 LYS 183 HB2 0.00 0.09 -0.12 -0.04 1.87 1.80 3mj5A1 LYS 183 HB3 0.01 -0.08 0.09 -0.04 1.79 1.76 3mj5A1 LYS 183 HG2 0.00 -0.05 -0.10 -0.04 1.46 1.27 3mj5A1 LYS 183 HG3 -0.00 0.02 0.04 -0.04 1.46 1.48 3mj5A1 LYS 183 HD2 0.00 -0.00 -0.05 -0.04 1.69 1.60 3mj5A1 LYS 183 HD3 0.00 0.01 -0.04 -0.04 1.68 1.62 3mj5A1 LYS 183 HE2 0.00 -0.02 -0.09 -0.04 2.99 2.84 3mj5A1 LYS 183 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.87 3mj5A1 ARG 184 H -0.00 0.42 0.38 -0.55 8.46 8.71 3mj5A1 ARG 184 HA 0.02 0.25 0.88 -0.75 4.34 4.73 3mj5A1 ARG 184 HB2 -0.00 0.19 0.12 -0.04 1.90 2.17 3mj5A1 ARG 184 HB3 0.00 -0.05 0.14 -0.04 1.80 1.85 3mj5A1 ARG 184 HG2 0.01 -0.13 -0.44 -0.04 1.67 1.07 3mj5A1 ARG 184 HG3 0.01 0.05 0.04 -0.04 1.67 1.74 3mj5A1 ARG 184 HD2 0.03 0.10 -0.06 -0.04 3.22 3.25 3mj5A1 ARG 184 HD3 0.04 -0.09 -0.15 -0.04 3.22 2.97 3mj5A1 VAL 185 H 0.02 0.62 0.40 -0.55 8.24 8.74 3mj5A1 VAL 185 HA -0.01 0.40 1.32 -0.75 4.13 5.09 3mj5A1 VAL 185 HB 0.01 -0.10 0.16 -0.04 2.12 2.14 3mj5A1 VAL 185 HG13 -0.03 -0.00 -0.08 -0.04 0.97 0.82 3mj5A1 VAL 185 HG23 0.00 -0.00 -0.10 -0.04 0.95 0.80 3mj5A1 LEU 186 H -0.04 0.62 0.46 -0.55 8.37 8.87 3mj5A1 LEU 186 HA -0.11 0.23 1.12 -0.75 4.35 4.84 3mj5A1 LEU 186 HB2 -0.03 -0.04 0.06 -0.04 1.64 1.59 3mj5A1 LEU 186 HB3 -0.06 0.02 -0.06 -0.04 1.64 1.51 3mj5A1 LEU 186 HG 0.00 -0.02 -0.32 -0.04 1.64 1.27 3mj5A1 LEU 186 HD13 0.10 -0.00 -0.13 -0.04 0.93 0.85 3mj5A1 LEU 186 HD23 -0.05 0.02 -0.16 -0.04 0.89 0.66 3mj5A1 ASN 187 H -0.41 0.67 0.40 -0.55 8.53 8.65 3mj5A1 ASN 187 HA -0.17 0.24 1.19 -0.75 4.76 5.27 3mj5A1 ASN 187 HB2 -0.30 -0.05 -0.04 -0.04 2.88 2.45 3mj5A1 ASN 187 HB3 -1.18 0.01 0.09 -0.04 2.79 1.67 3mj5A1 ASN 187 HD21 -0.03 -0.11 -0.07 -0.04 7.03 6.77 3mj5A1 ASN 187 HD22 -0.09 0.25 0.18 -0.04 7.74 8.04 3mj5A1 VAL 188 H -0.08 0.71 0.38 -0.55 8.24 8.69 3mj5A1 VAL 188 HA -0.04 0.40 1.22 -0.75 4.13 4.95 3mj5A1 VAL 188 HB -0.02 -0.02 0.09 -0.04 2.12 2.13 3mj5A1 VAL 188 HG13 0.01 -0.03 -0.28 -0.04 0.97 0.63 3mj5A1 VAL 188 HG23 -0.00 -0.00 -0.14 -0.04 0.95 0.76 3mj5A1 VAL 189 H 0.06 0.75 0.35 -0.55 8.24 8.85 3mj5A1 VAL 189 HA 0.04 0.28 1.09 -0.75 4.13 4.79 3mj5A1 VAL 189 HB 0.13 -0.00 0.13 -0.04 2.12 2.34 3mj5A1 VAL 189 HG13 0.06 -0.02 -0.30 -0.04 0.97 0.67 3mj5A1 VAL 189 HG23 0.14 0.00 -0.19 -0.04 0.95 0.85 3mj5A1 CYS 190 H 0.03 0.84 0.22 -0.55 8.50 9.04 3mj5A1 CYS 190 HA 0.05 0.17 0.98 -0.75 4.58 5.03 3mj5A1 CYS 190 HB2 0.04 0.04 0.01 -0.04 2.97 3.03 3mj5A1 CYS 190 HB3 0.04 0.10 0.12 -0.04 2.97 3.20 3mj5A1 LYS 191 H 0.05 0.24 0.09 -0.55 8.42 8.25 3mj5A1 LYS 191 HA 0.04 0.10 0.29 -0.75 4.32 3.99 3mj5A1 LYS 191 HB2 0.05 -0.04 0.08 -0.04 1.87 1.92 3mj5A1 LYS 191 HB3 0.04 0.04 0.07 -0.04 1.79 1.90 3mj5A1 LYS 191 HG2 0.03 0.02 0.01 -0.04 1.46 1.48 3mj5A1 LYS 191 HG3 0.04 0.04 0.08 -0.04 1.46 1.57 3mj5A1 LYS 191 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 3mj5A1 LYS 191 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 3mj5A1 LYS 191 HE2 0.02 0.02 -0.00 -0.04 2.99 2.98 3mj5A1 LYS 191 HE3 0.02 0.02 0.02 -0.04 2.99 3.01 3mj5A1 HIS 192 H 0.13 -0.12 -0.45 -0.55 8.41 7.43 3mj5A1 HIS 192 HA 0.01 0.23 0.85 -0.75 4.63 4.96 3mj5A1 HIS 192 HB2 0.01 0.02 0.00 -0.04 3.26 3.25 3mj5A1 HIS 192 HB3 0.01 -0.14 0.10 -0.04 3.20 3.12 3mj5A1 HIS 192 HD2 0.00 0.01 0.01 -0.04 6.97 6.95 3mj5A1 HIS 192 HE1 0.00 0.00 -0.05 -0.04 7.75 7.67 3mj5A1 CYS 193 H 0.13 -0.07 0.00 -0.55 8.50 8.01 3mj5A1 CYS 193 HA -0.07 0.08 0.24 -0.75 4.58 4.07 3mj5A1 CYS 193 HB2 0.05 -0.02 0.04 -0.04 2.97 2.99 3mj5A1 CYS 193 HB3 0.03 0.05 0.02 -0.04 2.97 3.03 3mj5A1 GLY 194 H -0.00 0.46 -0.36 -0.55 8.43 7.98 3mj5A1 GLY 194 HA2 -0.01 0.03 0.29 -0.51 4.01 3.81 3mj5A1 GLY 194 HA3 -0.02 0.15 0.90 -0.51 4.01 4.54 3mj5A1 GLN 195 H -0.00 0.18 0.22 -0.55 8.47 8.32 3mj5A1 GLN 195 HA 0.01 0.35 1.15 -0.75 4.36 5.12 3mj5A1 GLN 195 HB2 0.01 -0.04 0.08 -0.04 2.15 2.16 3mj5A1 GLN 195 HB3 0.01 0.03 -0.06 -0.04 2.02 1.95 3mj5A1 GLN 195 HG2 0.04 0.05 -0.08 -0.04 2.40 2.37 3mj5A1 GLN 195 HG3 0.03 -0.08 -0.24 -0.04 2.39 2.06 3mj5A1 GLN 195 HE21 0.04 0.01 -0.05 -0.04 6.97 6.93 3mj5A1 GLN 195 HE22 0.06 -0.00 -0.09 -0.04 7.69 7.62 3mj5A1 LYS 196 H -0.01 0.60 0.43 -0.55 8.42 8.89 3mj5A1 LYS 196 HA -0.01 0.12 0.61 -0.75 4.32 4.29 3mj5A1 LYS 196 HB2 -0.01 0.06 -0.06 -0.04 1.87 1.82 3mj5A1 LYS 196 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.71 3mj5A1 LYS 196 HG2 -0.01 0.06 -0.07 -0.04 1.46 1.40 3mj5A1 LYS 196 HG3 -0.01 -0.04 0.21 -0.04 1.46 1.58 3mj5A1 LYS 196 HD2 -0.01 0.00 0.05 -0.04 1.69 1.70 3mj5A1 LYS 196 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 3mj5A1 LYS 196 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 3mj5A1 LYS 196 HE3 -0.01 0.01 0.03 -0.04 2.99 2.99 3mj5A1 THR 197 H -0.02 0.28 0.26 -0.55 8.28 8.26 3mj5A1 THR 197 HA -0.06 0.31 1.18 -0.75 4.39 5.07 3mj5A1 THR 197 HB -0.03 -0.06 -0.07 -0.04 4.32 4.13 3mj5A1 THR 197 HG23 -0.02 -0.01 -0.14 -0.04 1.22 1.01 3mj5A1 THR 198 H -0.04 0.63 0.45 -0.55 8.28 8.77 3mj5A1 THR 198 HA -0.01 0.15 0.99 -0.75 4.39 4.76 3mj5A1 THR 198 HB -0.01 -0.02 -0.03 -0.04 4.32 4.21 3mj5A1 THR 198 HG23 -0.01 0.03 -0.02 -0.04 1.22 1.18 3mj5A1 THR 199 H -0.01 0.20 0.23 -0.55 8.28 8.15 3mj5A1 THR 199 HA -0.01 0.37 1.22 -0.75 4.39 5.22 3mj5A1 THR 199 HB -0.01 -0.04 0.14 -0.04 4.32 4.37 3mj5A1 THR 199 HG23 -0.00 0.00 -0.08 -0.04 1.22 1.10 3mj5A1 LEU 200 H -0.00 0.82 0.42 -0.55 8.37 9.06 3mj5A1 LEU 200 HA -0.00 0.10 0.88 -0.75 4.35 4.57 3mj5A1 LEU 200 HB2 0.01 0.03 -0.00 -0.04 1.64 1.63 3mj5A1 LEU 200 HB3 0.00 -0.01 -0.26 -0.04 1.64 1.33 3mj5A1 LEU 200 HG 0.00 -0.08 -0.44 -0.04 1.64 1.08 3mj5A1 LEU 200 HD13 0.04 0.02 -0.14 -0.04 0.93 0.80 3mj5A1 LEU 200 HD23 0.00 0.02 -0.11 -0.04 0.89 0.76 3mj5A1 THR 201 H -0.01 0.19 0.20 -0.55 8.28 8.12 3mj5A1 THR 201 HA -0.01 0.38 0.99 -0.75 4.39 5.00 3mj5A1 THR 201 HB -0.01 0.01 0.10 -0.04 4.32 4.38 3mj5A1 THR 201 HG23 -0.00 0.03 -0.14 -0.04 1.22 1.06 3mj5A1 GLY 202 H -0.01 0.32 0.19 -0.55 8.43 8.39 3mj5A1 GLY 202 HA2 -0.01 0.09 0.36 -0.51 4.01 3.94 3mj5A1 GLY 202 HA3 -0.01 0.06 0.57 -0.51 4.01 4.12 3mj5A1 VAL 203 H -0.01 0.19 0.16 -0.55 8.24 8.04 3mj5A1 VAL 203 HA 0.01 0.07 0.25 -0.75 4.13 3.71 3mj5A1 VAL 203 HB -0.01 -0.02 0.12 -0.04 2.12 2.17 3mj5A1 VAL 203 HG13 -0.00 0.01 -0.20 -0.04 0.97 0.73 3mj5A1 VAL 203 HG23 0.01 0.05 -0.09 -0.04 0.95 0.88 3mj5A1 GLU 204 H -0.01 0.18 -0.39 -0.55 8.60 7.83 3mj5A1 GLU 204 HA -0.01 0.10 0.28 -0.75 4.29 3.91 3mj5A1 GLU 204 HB2 -0.01 0.06 0.01 -0.04 2.09 2.11 3mj5A1 GLU 204 HB3 0.00 0.02 -0.01 -0.04 1.99 1.96 3mj5A1 GLU 204 HG2 -0.02 0.01 -0.02 -0.04 2.34 2.27 3mj5A1 GLU 204 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 3mj5A1 ALA 205 H -0.02 0.74 -0.58 -0.55 8.40 7.99 3mj5A1 ALA 205 HA -0.01 0.04 0.42 -0.75 4.34 4.04 3mj5A1 ALA 205 HB3 -0.03 0.02 -0.25 -0.04 1.41 1.10 3mj5A1 VAL 206 H -0.06 0.42 -0.31 -0.55 8.24 7.74 3mj5A1 VAL 206 HA -0.19 0.28 1.00 -0.75 4.13 4.47 3mj5A1 VAL 206 HB -0.61 -0.09 0.01 -0.04 2.12 1.39 3mj5A1 VAL 206 HG13 -0.36 0.01 -0.14 -0.04 0.97 0.44 3mj5A1 VAL 206 HG23 -0.05 -0.01 -0.06 -0.04 0.95 0.79 3mj5A1 MET 207 H -0.01 0.23 -0.02 -0.55 8.47 8.12 3mj5A1 MET 207 HA 0.01 0.25 0.83 -0.75 4.52 4.86 3mj5A1 MET 207 HB2 0.00 0.01 -0.02 -0.04 2.15 2.11 3mj5A1 MET 207 HB3 0.01 -0.06 -0.17 -0.04 2.03 1.77 3mj5A1 MET 207 HG2 0.07 0.02 -0.23 -0.04 2.63 2.46 3mj5A1 MET 207 HG3 0.04 0.07 -0.13 -0.04 2.56 2.50 3mj5A1 MET 207 HE3 0.00 0.01 -0.16 -0.04 2.10 1.91 3mj5A1 TYR 208 H 0.07 0.45 0.28 -0.55 8.29 8.54 3mj5A1 TYR 208 HA -0.03 0.15 0.91 -0.75 4.56 4.84 3mj5A1 TYR 208 HB2 -0.03 0.09 -0.31 -0.04 3.06 2.77 3mj5A1 TYR 208 HB3 -0.03 -0.01 0.04 -0.04 2.98 2.93 3mj5A1 TYR 208 HD2 -0.02 0.01 -0.19 -0.04 7.15 6.91 3mj5A1 TYR 208 HE2 -0.00 -0.06 -0.19 -0.04 6.85 6.55 3mj5A1 MET 209 H -0.57 0.25 0.11 -0.55 8.47 7.72 3mj5A1 MET 209 HA -0.10 0.16 0.84 -0.75 4.52 4.65 3mj5A1 MET 209 HB2 -0.11 -0.03 -0.09 -0.04 2.15 1.88 3mj5A1 MET 209 HB3 -0.21 0.01 0.13 -0.04 2.03 1.92 3mj5A1 MET 209 HG2 -0.08 -0.03 -0.08 -0.04 2.63 2.41 3mj5A1 MET 209 HG3 -0.11 0.04 -0.19 -0.04 2.56 2.26 3mj5A1 MET 209 HE3 -0.04 0.04 -0.16 -0.04 2.10 1.90 3mj5A1 GLY 210 H -0.02 0.75 0.29 -0.55 8.43 8.90 3mj5A1 GLY 210 HA2 -0.03 -0.02 0.38 -0.51 4.01 3.83 3mj5A1 GLY 210 HA3 -0.03 0.12 0.59 -0.51 4.01 4.19 3mj5A1 THR 211 H 0.23 0.36 0.12 -0.55 8.28 8.45 3mj5A1 THR 211 HA 0.05 0.12 0.46 -0.75 4.39 4.26 3mj5A1 THR 211 HB 0.11 0.16 -0.11 -0.04 4.32 4.44 3mj5A1 THR 211 HG23 0.07 0.00 -0.24 -0.04 1.22 1.01 3mj5A1 LEU 212 H -0.08 0.16 0.02 -0.55 8.37 7.92 3mj5A1 LEU 212 HA -0.07 0.18 0.37 -0.75 4.35 4.08 3mj5A1 LEU 212 HB2 -0.80 -0.02 -0.10 -0.04 1.64 0.68 3mj5A1 LEU 212 HB3 -0.56 -0.01 -0.10 -0.04 1.64 0.92 3mj5A1 LEU 212 HG -0.19 -0.02 -0.29 -0.04 1.64 1.09 3mj5A1 LEU 212 HD13 -0.42 0.05 -0.23 -0.04 0.93 0.29 3mj5A1 LEU 212 HD23 -0.14 0.03 -0.45 -0.04 0.89 0.29 3mj5A1 SER 213 H 0.04 0.04 -0.19 -0.55 8.46 7.80 3mj5A1 SER 213 HA 0.28 0.23 0.79 -0.75 4.49 5.03 3mj5A1 SER 213 HB2 0.30 0.11 0.00 -0.04 3.95 4.32 3mj5A1 SER 213 HB3 0.13 0.03 0.09 -0.04 3.93 4.14 3mj5A1 TYR 214 H -0.02 0.24 0.15 -0.55 8.29 8.11 3mj5A1 TYR 214 HA -0.34 0.16 0.34 -0.75 4.56 3.96 3mj5A1 TYR 214 HB2 -2.01 0.07 0.03 -0.04 3.06 1.11 3mj5A1 TYR 214 HB3 -0.78 0.02 0.05 -0.04 2.98 2.24 3mj5A1 TYR 214 HD2 -0.37 -0.00 -0.03 -0.04 7.15 6.70 3mj5A1 TYR 214 HE2 -0.20 0.05 -0.12 -0.04 6.85 6.55 3mj5A1 ASP 215 H -0.05 0.09 -0.01 -0.55 8.40 7.89 3mj5A1 ASP 215 HA -0.22 0.14 0.47 -0.75 4.63 4.27 3mj5A1 ASP 215 HB2 0.01 -0.06 0.04 -0.04 2.71 2.66 3mj5A1 ASP 215 HB3 -0.03 0.06 -0.06 -0.04 2.70 2.63 3mj5A1 ASN 216 H -0.01 0.04 -0.49 -0.55 8.53 7.53 3mj5A1 ASN 216 HA -0.01 0.10 0.31 -0.75 4.76 4.40 3mj5A1 ASN 216 HB2 0.02 0.11 -0.01 -0.04 2.88 2.96 3mj5A1 ASN 216 HB3 0.02 0.09 -0.07 -0.04 2.79 2.78 3mj5A1 ASN 216 HD21 0.10 0.02 0.01 -0.04 7.03 7.12 3mj5A1 ASN 216 HD22 0.08 -0.01 0.02 -0.04 7.74 7.79 3mj5A1 LEU 217 H -0.11 0.28 -0.46 -0.55 8.37 7.54 3mj5A1 LEU 217 HA -0.11 0.13 0.48 -0.75 4.35 4.10 3mj5A1 LEU 217 HB2 -0.26 0.01 -0.02 -0.04 1.64 1.32 3mj5A1 LEU 217 HB3 -0.15 0.12 0.00 -0.04 1.64 1.57 3mj5A1 LEU 217 HG -0.18 -0.07 -0.15 -0.04 1.64 1.20 3mj5A1 LEU 217 HD13 -0.60 0.01 -0.12 -0.04 0.93 0.19 3mj5A1 LEU 217 HD23 -0.30 0.01 -0.14 -0.04 0.89 0.41 3mj5A1 LYS 218 H -0.20 0.29 -0.25 -0.55 8.42 7.70 3mj5A1 LYS 218 HA -0.06 0.02 0.63 -0.75 4.32 4.15 3mj5A1 LYS 218 HB2 -0.23 0.10 0.20 -0.04 1.87 1.90 3mj5A1 LYS 218 HB3 -0.09 -0.02 0.04 -0.04 1.79 1.68 3mj5A1 LYS 218 HG2 -0.78 0.01 -0.01 -0.04 1.46 0.64 3mj5A1 LYS 218 HG3 -0.70 0.03 -0.01 -0.04 1.46 0.74 3mj5A1 LYS 218 HD2 -0.65 -0.05 -0.08 -0.04 1.69 0.87 3mj5A1 LYS 218 HD3 -0.42 -0.02 -0.02 -0.04 1.68 1.18 3mj5A1 LYS 218 HE2 -2.18 -0.02 -0.08 -0.04 2.99 0.67 3mj5A1 LYS 218 HE3 -1.81 0.01 -0.10 -0.04 2.99 1.05 3mj5A1 THR 219 H -0.06 0.29 -0.12 -0.55 8.28 7.84 3mj5A1 THR 219 HA -0.06 0.14 0.71 -0.75 4.39 4.42 3mj5A1 THR 219 HB -0.03 -0.02 0.04 -0.04 4.32 4.27 3mj5A1 THR 219 HG23 -0.04 -0.02 -0.03 -0.04 1.22 1.09 3mj5A1 GLY 220 H 0.01 0.30 -0.26 -0.55 8.43 7.93 3mj5A1 GLY 220 HA2 0.13 0.14 0.19 -0.51 4.01 3.96 3mj5A1 GLY 220 HA3 0.05 0.07 0.73 -0.51 4.01 4.35 3mj5A1 VAL 221 H 0.07 0.57 0.39 -0.55 8.24 8.72 3mj5A1 VAL 221 HA 0.05 0.16 1.00 -0.75 4.13 4.58 3mj5A1 VAL 221 HB 0.09 -0.01 0.04 -0.04 2.12 2.20 3mj5A1 VAL 221 HG13 0.01 0.02 -0.23 -0.04 0.97 0.73 3mj5A1 VAL 221 HG23 0.15 0.02 -0.18 -0.04 0.95 0.90 3mj5A1 SER 222 H 0.05 0.10 0.17 -0.55 8.46 8.23 3mj5A1 SER 222 HA 0.05 0.42 0.78 -0.75 4.49 4.98 3mj5A1 SER 222 HB2 0.04 -0.05 0.14 -0.04 3.95 4.03 3mj5A1 SER 222 HB3 0.03 -0.04 -0.03 -0.04 3.93 3.85 3mj5A1 ILE 223 H 0.04 0.49 0.31 -0.55 8.25 8.54 3mj5A1 ILE 223 HA 0.03 0.17 0.69 -0.75 4.18 4.32 3mj5A1 ILE 223 HB 0.02 0.03 0.09 -0.04 1.89 1.99 3mj5A1 ILE 223 HG12 0.04 -0.08 -0.21 -0.04 1.49 1.20 3mj5A1 ILE 223 HG13 0.02 0.09 -0.39 -0.04 1.21 0.90 3mj5A1 ILE 223 HG23 0.07 0.05 -0.42 -0.04 0.93 0.58 3mj5A1 ILE 223 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.73 3mj5A1 PRO 224 HA 0.01 0.15 0.65 -0.51 4.44 4.75 3mj5A1 PRO 224 HB2 0.00 -0.01 0.05 -0.04 2.28 2.28 3mj5A1 PRO 224 HB3 0.00 0.06 0.04 -0.04 2.02 2.08 3mj5A1 PRO 224 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 3mj5A1 PRO 224 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 3mj5A1 PRO 224 HD2 0.01 0.12 0.22 -0.04 3.68 3.99 3mj5A1 PRO 224 HD3 0.01 0.18 0.15 -0.04 3.65 3.95 3mj5A1 CYS 225 H 0.01 0.81 0.35 -0.55 8.50 9.12 3mj5A1 CYS 225 HA 0.02 0.23 0.94 -0.75 4.58 5.01 3mj5A1 CYS 225 HB2 0.03 0.08 -0.11 -0.04 2.97 2.93 3mj5A1 CYS 225 HB3 0.03 -0.08 -0.06 -0.04 2.97 2.81 3mj5A1 VAL 226 H 0.01 0.25 0.09 -0.55 8.24 8.04 3mj5A1 VAL 226 HA 0.01 0.10 0.40 -0.75 4.13 3.89 3mj5A1 VAL 226 HB 0.02 -0.00 0.02 -0.04 2.12 2.12 3mj5A1 VAL 226 HG13 0.01 0.01 0.03 -0.04 0.97 0.98 3mj5A1 VAL 226 HG23 0.01 0.02 0.06 -0.04 0.95 1.00 3mj5A1 CYS 227 H 0.03 -0.13 -0.89 -0.55 8.50 6.97 3mj5A1 CYS 227 HA 0.02 0.17 0.38 -0.75 4.58 4.40 3mj5A1 CYS 227 HB2 0.11 0.07 0.08 -0.04 2.97 3.19 3mj5A1 CYS 227 HB3 0.09 -0.07 0.02 -0.04 2.97 2.97 3mj5A1 GLY 228 H 0.00 0.67 -0.27 -0.55 8.43 8.28 3mj5A1 GLY 228 HA2 -0.01 0.01 0.31 -0.51 4.01 3.81 3mj5A1 GLY 228 HA3 -0.03 0.11 0.59 -0.51 4.01 4.17 3mj5A1 ARG 229 H -0.00 -0.06 -0.29 -0.55 8.46 7.56 3mj5A1 ARG 229 HA -0.01 0.26 0.86 -0.75 4.34 4.70 3mj5A1 ARG 229 HB2 0.01 -0.12 -0.08 -0.04 1.90 1.67 3mj5A1 ARG 229 HB3 0.02 -0.04 0.09 -0.04 1.80 1.83 3mj5A1 ARG 229 HG2 -0.01 0.05 0.03 -0.04 1.67 1.71 3mj5A1 ARG 229 HG3 -0.05 0.11 -0.17 -0.04 1.67 1.52 3mj5A1 ARG 229 HD2 0.05 -0.14 -0.03 -0.04 3.22 3.06 3mj5A1 ARG 229 HD3 0.04 -0.00 0.01 -0.04 3.22 3.22 3mj5A1 ASP 230 H 0.02 0.21 0.17 -0.55 8.40 8.25 3mj5A1 ASP 230 HA 0.02 0.20 0.83 -0.75 4.63 4.92 3mj5A1 ASP 230 HB2 0.01 -0.00 -0.02 -0.04 2.71 2.66 3mj5A1 ASP 230 HB3 0.02 -0.02 0.17 -0.04 2.70 2.82 3mj5A1 ALA 231 H 0.03 1.01 0.37 -0.55 8.40 9.26 3mj5A1 ALA 231 HA 0.04 0.10 0.89 -0.75 4.34 4.62 3mj5A1 ALA 231 HB3 0.03 -0.02 -0.11 -0.04 1.41 1.27 3mj5A1 THR 232 H 0.06 0.63 0.33 -0.55 8.28 8.75 3mj5A1 THR 232 HA 0.07 0.31 1.00 -0.75 4.39 5.02 3mj5A1 THR 232 HB 0.12 -0.06 0.15 -0.04 4.32 4.50 3mj5A1 THR 232 HG23 0.11 0.01 -0.12 -0.04 1.22 1.18 3mj5A1 GLN 233 H 0.09 0.66 0.32 -0.55 8.47 8.99 3mj5A1 GLN 233 HA -0.01 0.32 1.16 -0.75 4.36 5.07 3mj5A1 GLN 233 HB2 0.06 -0.06 -0.08 -0.04 2.15 2.02 3mj5A1 GLN 233 HB3 0.09 -0.00 0.12 -0.04 2.02 2.19 3mj5A1 GLN 233 HG2 0.02 0.02 -0.24 -0.04 2.40 2.16 3mj5A1 GLN 233 HG3 -0.01 0.01 -0.07 -0.04 2.39 2.28 3mj5A1 GLN 233 HE21 0.08 -0.01 -0.09 -0.04 6.97 6.91 3mj5A1 GLN 233 HE22 0.04 -0.02 -0.14 -0.04 7.69 7.52 3mj5A1 TYR 234 H -0.30 0.56 0.37 -0.55 8.29 8.36 3mj5A1 TYR 234 HA -0.05 0.38 0.90 -0.75 4.56 5.04 3mj5A1 TYR 234 HB2 -0.02 0.18 -0.08 -0.04 3.06 3.10 3mj5A1 TYR 234 HB3 -0.01 -0.06 -0.35 -0.04 2.98 2.51 3mj5A1 TYR 234 HD2 0.01 0.06 -0.32 -0.04 7.15 6.86 3mj5A1 TYR 234 HE2 0.01 -0.05 -0.15 -0.04 6.85 6.62 3mj5A1 LEU 235 H 0.11 0.45 0.24 -0.55 8.37 8.62 3mj5A1 LEU 235 HA -0.02 0.14 0.87 -0.75 4.35 4.59 3mj5A1 LEU 235 HB2 -0.06 -0.00 -0.07 -0.04 1.64 1.47 3mj5A1 LEU 235 HB3 -0.05 -0.01 -0.01 -0.04 1.64 1.53 3mj5A1 LEU 235 HG 0.17 -0.08 -0.46 -0.04 1.64 1.23 3mj5A1 LEU 235 HD13 0.03 0.05 -0.09 -0.04 0.93 0.89 3mj5A1 LEU 235 HD23 -0.25 -0.02 -0.18 -0.04 0.89 0.41 3mj5A1 VAL 236 H 0.01 0.44 0.30 -0.55 8.24 8.44 3mj5A1 VAL 236 HA 0.18 0.17 0.82 -0.75 4.13 4.54 3mj5A1 VAL 236 HB 0.08 -0.02 0.05 -0.04 2.12 2.20 3mj5A1 VAL 236 HG13 -0.10 0.02 -0.15 -0.04 0.97 0.70 3mj5A1 VAL 236 HG23 0.01 -0.02 -0.17 -0.04 0.95 0.73 3mj5A1 GLN 237 H 0.08 0.32 0.22 -0.55 8.47 8.54 3mj5A1 GLN 237 HA 0.11 0.35 0.91 -0.75 4.36 4.97 3mj5A1 GLN 237 HB2 0.02 0.02 -0.26 -0.04 2.15 1.89 3mj5A1 GLN 237 HB3 0.03 -0.11 0.04 -0.04 2.02 1.94 3mj5A1 GLN 237 HG2 0.04 -0.00 -0.23 -0.04 2.40 2.17 3mj5A1 GLN 237 HG3 0.02 0.11 0.11 -0.04 2.39 2.59 3mj5A1 GLN 237 HE21 0.00 -0.02 -0.06 -0.04 6.97 6.85 3mj5A1 GLN 237 HE22 0.01 0.03 -0.09 -0.04 7.69 7.60 3mj5A1 GLN 238 H 0.18 0.64 0.35 -0.55 8.47 9.09 3mj5A1 GLN 238 HA 0.07 0.29 1.06 -0.75 4.36 5.02 3mj5A1 GLN 238 HB2 0.13 -0.01 -0.16 -0.04 2.15 2.07 3mj5A1 GLN 238 HB3 0.20 -0.11 0.05 -0.04 2.02 2.12 3mj5A1 GLN 238 HG2 0.12 -0.04 -0.14 -0.04 2.40 2.30 3mj5A1 GLN 238 HG3 0.06 -0.03 -0.27 -0.04 2.39 2.10 3mj5A1 GLN 238 HE21 -0.06 0.44 0.03 -0.04 6.97 7.34 3mj5A1 GLN 238 HE22 -0.07 -0.12 -0.18 -0.04 7.69 7.28 3mj5A1 GLU 239 H 0.02 0.75 0.29 -0.55 8.60 9.11 3mj5A1 GLU 239 HA 0.04 0.21 1.00 -0.75 4.29 4.79 3mj5A1 GLU 239 HB2 0.01 -0.11 0.39 -0.04 2.09 2.34 3mj5A1 GLU 239 HB3 0.01 0.08 0.18 -0.04 1.99 2.22 3mj5A1 GLU 239 HG2 0.03 -0.08 -0.20 -0.04 2.34 2.04 3mj5A1 GLU 239 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 3mj5A1 SER 240 H 0.03 0.52 0.05 -0.55 8.46 8.51 3mj5A1 SER 240 HA -0.02 0.01 0.37 -0.75 4.49 4.10 3mj5A1 SER 240 HB2 -0.20 -0.08 0.17 -0.04 3.95 3.80 3mj5A1 SER 240 HB3 -0.10 0.17 0.08 -0.04 3.93 4.04 3mj5A1 SER 241 H 0.04 0.13 0.17 -0.55 8.46 8.24 3mj5A1 SER 241 HA 0.08 0.57 0.95 -0.75 4.49 5.34 3mj5A1 SER 241 HB2 0.10 -0.03 0.28 -0.04 3.95 4.26 3mj5A1 SER 241 HB3 0.08 -0.05 0.17 -0.04 3.93 4.08 3mj5A1 PHE 242 H -0.08 0.20 -0.07 -0.55 8.34 7.83 3mj5A1 PHE 242 HA 0.05 0.15 0.48 -0.75 4.62 4.55 3mj5A1 PHE 242 HB2 0.12 0.07 0.15 -0.04 3.15 3.44 3mj5A1 PHE 242 HB3 0.06 0.04 -0.16 -0.04 3.06 2.95 3mj5A1 PHE 242 HD2 0.12 0.02 -0.30 -0.04 7.28 7.08 3mj5A1 PHE 242 HE2 0.10 -0.03 -0.18 -0.04 7.38 7.23 3mj5A1 PHE 242 HZ 0.07 -0.03 -0.15 -0.04 7.32 7.17 3mj5A1 VAL 243 H 0.21 0.55 0.32 -0.55 8.24 8.77 3mj5A1 VAL 243 HA -0.28 0.24 0.63 -0.75 4.13 3.96 3mj5A1 VAL 243 HB -0.26 0.09 -0.01 -0.04 2.12 1.90 3mj5A1 VAL 243 HG13 -0.24 -0.00 -0.26 -0.04 0.97 0.43 3mj5A1 VAL 243 HG23 -0.71 -0.02 -0.13 -0.04 0.95 0.05 3mj5A1 MET 244 H -0.02 0.80 0.32 -0.55 8.47 9.02 3mj5A1 MET 244 HA -0.29 0.24 1.03 -0.75 4.52 4.74 3mj5A1 MET 244 HB2 0.04 -0.01 -0.09 -0.04 2.15 2.05 3mj5A1 MET 244 HB3 0.05 0.02 0.06 -0.04 2.03 2.13 3mj5A1 MET 244 HG2 -0.22 -0.00 -0.36 -0.04 2.63 2.00 3mj5A1 MET 244 HG3 -1.00 -0.02 -0.12 -0.04 2.56 1.38 3mj5A1 MET 244 HE3 0.02 -0.02 -0.18 -0.04 2.10 1.88 3mj5A1 MET 245 H -0.17 0.63 0.38 -0.55 8.47 8.76 3mj5A1 MET 245 HA 0.06 0.21 1.00 -0.75 4.52 5.03 3mj5A1 MET 245 HB2 0.08 -0.03 0.13 -0.04 2.15 2.29 3mj5A1 MET 245 HB3 0.08 0.28 0.05 -0.04 2.03 2.39 3mj5A1 MET 245 HG2 0.11 -0.01 -0.30 -0.04 2.63 2.39 3mj5A1 MET 245 HG3 0.15 -0.11 -0.43 -0.04 2.56 2.13 3mj5A1 MET 245 HE3 -0.07 0.04 -0.25 -0.04 2.10 1.77 3mj5A1 SER 246 H 0.04 0.62 0.45 -0.55 8.46 9.02 3mj5A1 SER 246 HA -0.05 0.38 1.22 -0.75 4.49 5.28 3mj5A1 SER 246 HB2 -0.03 -0.03 0.05 -0.04 3.95 3.90 3mj5A1 SER 246 HB3 -0.02 -0.01 0.06 -0.04 3.93 3.92 3mj5A1 ALA 247 H -0.03 0.73 0.33 -0.55 8.40 8.88 3mj5A1 ALA 247 HA -0.02 0.02 0.39 -0.75 4.34 3.97 3mj5A1 ALA 247 HB3 -0.03 0.01 -0.14 -0.04 1.41 1.21 3mj5A1 PRO 248 HA 0.01 0.08 0.76 -0.51 4.44 4.78 3mj5A1 PRO 248 HB2 0.01 0.05 -0.05 -0.04 2.28 2.26 3mj5A1 PRO 248 HB3 0.02 0.01 0.10 -0.04 2.02 2.10 3mj5A1 PRO 248 HG2 -0.00 0.04 0.04 -0.04 2.03 2.06 3mj5A1 PRO 248 HG3 0.00 0.00 0.01 -0.04 2.03 2.01 3mj5A1 PRO 248 HD2 -0.00 0.12 0.14 -0.04 3.68 3.90 3mj5A1 PRO 248 HD3 -0.01 0.07 0.01 -0.04 3.65 3.68 3mj5A1 PRO 249 HA 0.06 0.20 0.34 -0.51 4.44 4.54 3mj5A1 PRO 249 HB2 0.09 -0.03 0.10 -0.04 2.28 2.39 3mj5A1 PRO 249 HB3 0.11 0.13 0.11 -0.04 2.02 2.33 3mj5A1 PRO 249 HG2 0.08 -0.01 0.03 -0.04 2.03 2.10 3mj5A1 PRO 249 HG3 0.05 -0.00 0.06 -0.04 2.03 2.10 3mj5A1 PRO 249 HD2 0.03 0.06 0.17 -0.04 3.68 3.89 3mj5A1 PRO 249 HD3 -0.00 0.08 0.23 -0.04 3.65 3.92 3mj5A1 ALA 250 H 0.06 0.40 0.28 -0.55 8.40 8.60 3mj5A1 ALA 250 HA 0.05 0.07 0.46 -0.75 4.34 4.18 3mj5A1 ALA 250 HB3 0.06 0.01 -0.01 -0.04 1.41 1.42 3mj5A1 GLU 251 H 0.06 0.14 0.11 -0.55 8.60 8.37 3mj5A1 GLU 251 HA 0.07 0.07 0.19 -0.75 4.29 3.87 3mj5A1 GLU 251 HB2 0.03 -0.02 0.11 -0.04 2.09 2.18 3mj5A1 GLU 251 HB3 0.03 0.01 0.00 -0.04 1.99 1.99 3mj5A1 GLU 251 HG2 -0.01 0.01 -0.06 -0.04 2.34 2.24 3mj5A1 GLU 251 HG3 -0.01 -0.00 -0.17 -0.04 2.34 2.12 3mj5A1 TYR 252 H 0.15 0.56 0.43 -0.55 8.29 8.88 3mj5A1 TYR 252 HA 0.02 0.10 0.80 -0.75 4.56 4.72 3mj5A1 TYR 252 HB2 0.03 0.07 -0.31 -0.04 3.06 2.81 3mj5A1 TYR 252 HB3 0.04 -0.03 0.08 -0.04 2.98 3.02 3mj5A1 TYR 252 HD2 -0.00 -0.00 -0.18 -0.04 7.15 6.92 3mj5A1 TYR 252 HE2 -0.02 -0.03 -0.12 -0.04 6.85 6.64 3mj5A1 LYS 253 H -0.62 0.15 0.13 -0.55 8.42 7.53 3mj5A1 LYS 253 HA -0.07 0.26 1.12 -0.75 4.32 4.89 3mj5A1 LYS 253 HB2 -0.12 -0.03 -0.01 -0.04 1.87 1.67 3mj5A1 LYS 253 HB3 -0.21 -0.01 0.11 -0.04 1.79 1.64 3mj5A1 LYS 253 HG2 -0.06 -0.03 -0.45 -0.04 1.46 0.88 3mj5A1 LYS 253 HG3 -0.04 0.06 -0.15 -0.04 1.46 1.29 3mj5A1 LYS 253 HD2 -0.02 0.00 -0.14 -0.04 1.69 1.49 3mj5A1 LYS 253 HD3 -0.05 -0.01 -0.12 -0.04 1.68 1.46 3mj5A1 LYS 253 HE2 -0.08 -0.02 -0.04 -0.04 2.99 2.81 3mj5A1 LYS 253 HE3 -0.07 -0.00 -0.06 -0.04 2.99 2.82 3mj5A1 LEU 254 H 0.08 0.88 0.40 -0.55 8.37 9.18 3mj5A1 LEU 254 HA -0.06 0.13 0.85 -0.75 4.35 4.51 3mj5A1 LEU 254 HB2 0.13 -0.03 0.15 -0.04 1.64 1.85 3mj5A1 LEU 254 HB3 -0.05 0.03 -0.11 -0.04 1.64 1.47 3mj5A1 LEU 254 HG 0.07 0.01 -0.21 -0.04 1.64 1.47 3mj5A1 LEU 254 HD13 -0.24 -0.01 -0.16 -0.04 0.93 0.48 3mj5A1 LEU 254 HD23 -0.69 0.02 -0.14 -0.04 0.89 0.04 3mj5A1 GLN 255 H 0.11 0.19 0.14 -0.55 8.47 8.36 3mj5A1 GLN 255 HA 0.12 0.18 0.98 -0.75 4.36 4.88 3mj5A1 GLN 255 HB2 0.10 -0.00 0.05 -0.04 2.15 2.25 3mj5A1 GLN 255 HB3 0.08 0.09 0.09 -0.04 2.02 2.24 3mj5A1 GLN 255 HG2 0.04 0.02 -0.07 -0.04 2.40 2.34 3mj5A1 GLN 255 HG3 0.02 -0.08 -0.35 -0.04 2.39 1.94 3mj5A1 GLN 255 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.90 3mj5A1 GLN 255 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.60 3mj5A1 GLN 256 H 0.11 0.19 0.21 -0.55 8.47 8.43 3mj5A1 GLN 256 HA 0.09 0.04 0.60 -0.75 4.36 4.34 3mj5A1 GLN 256 HB2 0.06 -0.01 0.13 -0.04 2.15 2.29 3mj5A1 GLN 256 HB3 0.04 0.07 0.06 -0.04 2.02 2.15 3mj5A1 GLN 256 HG2 0.08 -0.05 -0.02 -0.04 2.40 2.37 3mj5A1 GLN 256 HG3 0.08 0.22 0.18 -0.04 2.39 2.83 3mj5A1 GLN 256 HE21 0.03 -0.01 0.16 -0.04 6.97 7.11 3mj5A1 GLN 256 HE22 0.05 0.12 0.27 -0.04 7.69 8.08 3mj5A1 GLY 257 H -0.01 0.19 0.18 -0.55 8.43 8.25 3mj5A1 GLY 257 HA2 0.02 0.06 0.35 -0.51 4.01 3.93 3mj5A1 GLY 257 HA3 0.05 0.10 0.56 -0.51 4.01 4.21 3mj5A1 THR 258 H 0.14 0.07 -0.07 -0.55 8.28 7.88 3mj5A1 THR 258 HA 0.18 0.28 1.03 -0.75 4.39 5.14 3mj5A1 THR 258 HB 0.28 -0.09 0.04 -0.04 4.32 4.50 3mj5A1 THR 258 HG23 0.14 0.03 -0.22 -0.04 1.22 1.12 3mj5A1 PHE 259 H 0.05 0.13 0.20 -0.55 8.34 8.17 3mj5A1 PHE 259 HA 0.04 0.15 0.86 -0.75 4.62 4.91 3mj5A1 PHE 259 HB2 -0.45 0.12 0.17 -0.04 3.15 2.95 3mj5A1 PHE 259 HB3 -0.11 -0.01 -0.18 -0.04 3.06 2.71 3mj5A1 PHE 259 HD2 -0.02 0.01 -0.12 -0.04 7.28 7.10 3mj5A1 PHE 259 HE2 -0.01 0.05 -0.27 -0.04 7.38 7.11 3mj5A1 PHE 259 HZ -0.00 -0.04 -0.31 -0.04 7.32 6.93 3mj5A1 LEU 260 H 0.02 0.63 0.48 -0.55 8.37 8.95 3mj5A1 LEU 260 HA -0.13 0.14 0.81 -0.75 4.35 4.41 3mj5A1 LEU 260 HB2 0.08 -0.17 0.07 -0.04 1.64 1.58 3mj5A1 LEU 260 HB3 0.11 -0.01 0.04 -0.04 1.64 1.73 3mj5A1 LEU 260 HG -0.02 0.00 -0.11 -0.04 1.64 1.46 3mj5A1 LEU 260 HD13 -0.01 0.01 0.08 -0.04 0.93 0.98 3mj5A1 LEU 260 HD23 0.02 0.06 -0.14 -0.04 0.89 0.79 3mj5A1 CYS 261 H 0.23 0.32 0.39 -0.55 8.50 8.89 3mj5A1 CYS 261 HA 0.21 0.14 0.70 -0.75 4.58 4.88 3mj5A1 CYS 261 HB2 -0.15 0.06 0.27 -0.04 2.97 3.11 3mj5A1 CYS 261 HB3 0.03 0.10 -0.03 -0.04 2.97 3.03 3mj5A1 ALA 262 H -0.21 0.62 0.47 -0.55 8.40 8.73 3mj5A1 ALA 262 HA 0.15 0.21 1.04 -0.75 4.34 4.99 3mj5A1 ALA 262 HB3 -0.14 -0.00 -0.04 -0.04 1.41 1.19 3mj5A1 ASN 263 H 0.08 0.47 0.45 -0.55 8.53 8.99 3mj5A1 ASN 263 HA 0.03 0.22 0.64 -0.75 4.76 4.89 3mj5A1 ASN 263 HB2 0.29 0.02 0.18 -0.04 2.88 3.33 3mj5A1 ASN 263 HB3 0.20 0.03 0.18 -0.04 2.79 3.15 3mj5A1 ASN 263 HD21 0.28 -0.02 -0.13 -0.04 7.03 7.12 3mj5A1 ASN 263 HD22 0.29 0.09 -0.20 -0.04 7.74 7.88 3mj5A1 GLU 264 H 0.11 0.53 0.35 -0.55 8.60 9.05 3mj5A1 GLU 264 HA 0.12 0.15 1.10 -0.75 4.29 4.91 3mj5A1 GLU 264 HB2 0.15 0.16 -0.27 -0.04 2.09 2.09 3mj5A1 GLU 264 HB3 0.03 -0.06 -0.30 -0.04 1.99 1.62 3mj5A1 GLU 264 HG2 -0.05 -0.00 -0.20 -0.04 2.34 2.04 3mj5A1 GLU 264 HG3 -0.00 -0.00 -0.01 -0.04 2.34 2.28 3mj5A1 TYR 265 H 0.14 0.61 0.24 -0.55 8.29 8.73 3mj5A1 TYR 265 HA -0.21 0.31 1.01 -0.75 4.56 4.92 3mj5A1 TYR 265 HB2 -0.49 -0.09 -0.14 -0.04 3.06 2.29 3mj5A1 TYR 265 HB3 -0.14 0.04 0.08 -0.04 2.98 2.92 3mj5A1 TYR 265 HD2 -0.83 -0.02 -0.31 -0.04 7.15 5.94 3mj5A1 TYR 265 HE2 -0.16 0.02 -0.50 -0.04 6.85 6.17 3mj5A1 THR 266 H -0.33 0.66 0.29 -0.55 8.28 8.35 3mj5A1 THR 266 HA -0.07 0.20 1.04 -0.75 4.39 4.80 3mj5A1 THR 266 HB -0.09 -0.01 0.16 -0.04 4.32 4.34 3mj5A1 THR 266 HG23 -0.05 -0.00 -0.08 -0.04 1.22 1.05 3mj5A1 GLY 267 H -0.05 0.34 0.24 -0.55 8.43 8.41 3mj5A1 GLY 267 HA2 -0.06 -0.01 0.38 -0.51 4.01 3.81 3mj5A1 GLY 267 HA3 -0.17 0.20 1.00 -0.51 4.01 4.53 3mj5A1 ASN 268 H 0.07 0.47 0.22 -0.55 8.53 8.74 3mj5A1 ASN 268 HA 0.16 0.27 0.87 -0.75 4.76 5.31 3mj5A1 ASN 268 HB2 0.11 -0.13 0.20 -0.04 2.88 3.01 3mj5A1 ASN 268 HB3 0.07 0.10 0.06 -0.04 2.79 2.98 3mj5A1 ASN 268 HD21 0.03 0.04 0.04 -0.04 7.03 7.09 3mj5A1 ASN 268 HD22 0.04 0.04 0.00 -0.04 7.74 7.78 3mj5A1 TYR 269 H 0.22 0.18 0.11 -0.55 8.29 8.26 3mj5A1 TYR 269 HA -0.04 0.10 0.19 -0.75 4.56 4.06 3mj5A1 TYR 269 HB2 -0.00 0.02 0.12 -0.04 3.06 3.16 3mj5A1 TYR 269 HB3 0.01 -0.01 0.02 -0.04 2.98 2.96 3mj5A1 TYR 269 HD2 -0.04 -0.00 -0.09 -0.04 7.15 6.98 3mj5A1 TYR 269 HE2 -0.04 0.00 -0.04 -0.04 6.85 6.74 3mj5A1 GLN 270 H 0.16 -0.01 -0.29 -0.55 8.47 7.78 3mj5A1 GLN 270 HA 0.07 0.12 0.33 -0.75 4.36 4.12 3mj5A1 GLN 270 HB2 0.08 -0.03 0.05 -0.04 2.15 2.21 3mj5A1 GLN 270 HB3 0.07 0.04 0.02 -0.04 2.02 2.11 3mj5A1 GLN 270 HG2 0.08 0.04 0.01 -0.04 2.40 2.48 3mj5A1 GLN 270 HG3 0.15 0.04 -0.03 -0.04 2.39 2.50 3mj5A1 GLN 270 HE21 0.07 0.01 0.02 -0.04 6.97 7.02 3mj5A1 GLN 270 HE22 0.10 0.05 -0.01 -0.04 7.69 7.79 3mj5A1 CYS 271 H 0.10 0.06 -0.34 -0.55 8.50 7.77 3mj5A1 CYS 271 HA 0.08 0.15 0.86 -0.75 4.58 4.91 3mj5A1 CYS 271 HB2 0.05 0.07 -0.24 -0.04 2.97 2.80 3mj5A1 CYS 271 HB3 0.04 -0.09 0.05 -0.04 2.97 2.93 3mj5A1 GLY 272 H 0.08 0.25 0.18 -0.55 8.43 8.39 3mj5A1 GLY 272 HA2 -0.20 0.15 0.75 -0.51 4.01 4.20 3mj5A1 GLY 272 HA3 -0.60 0.05 0.15 -0.51 4.01 3.10 3mj5A1 HIS 273 H -0.60 0.55 0.27 -0.55 8.41 8.09 3mj5A1 HIS 273 HA -0.04 0.07 1.01 -0.75 4.63 4.92 3mj5A1 HIS 273 HB2 -0.18 -0.00 -0.13 -0.04 3.26 2.91 3mj5A1 HIS 273 HB3 -0.17 0.00 0.10 -0.04 3.20 3.08 3mj5A1 HIS 273 HD2 -0.02 -0.03 -0.22 -0.04 6.97 6.65 3mj5A1 HIS 273 HE1 -0.22 -0.10 0.04 -0.04 7.75 7.43 3mj5A1 TYR 274 H -0.11 0.05 0.17 -0.55 8.29 7.85 3mj5A1 TYR 274 HA 0.06 0.45 0.99 -0.75 4.56 5.30 3mj5A1 TYR 274 HB2 0.02 -0.14 -0.05 -0.04 3.06 2.85 3mj5A1 TYR 274 HB3 0.07 0.06 -0.08 -0.04 2.98 2.99 3mj5A1 TYR 274 HD2 0.19 0.01 -0.07 -0.04 7.15 7.24 3mj5A1 TYR 274 HE2 0.09 0.18 0.01 -0.04 6.85 7.09 3mj5A1 THR 275 H 0.17 0.50 0.39 -0.55 8.28 8.79 3mj5A1 THR 275 HA 0.12 0.14 0.47 -0.75 4.39 4.37 3mj5A1 THR 275 HB 0.12 0.08 -0.04 -0.04 4.32 4.44 3mj5A1 THR 275 HG23 0.21 -0.01 -0.20 -0.04 1.22 1.17 3mj5A1 HIS 276 H 0.19 0.62 0.30 -0.55 8.41 8.97 3mj5A1 HIS 276 HA 0.07 0.21 1.06 -0.75 4.63 5.21 3mj5A1 HIS 276 HB2 0.04 -0.09 0.07 -0.04 3.26 3.24 3mj5A1 HIS 276 HB3 0.05 0.00 0.18 -0.04 3.20 3.38 3mj5A1 HIS 276 HD2 0.03 -0.07 -0.29 -0.04 6.97 6.60 3mj5A1 HIS 276 HE1 -0.11 -0.04 -0.17 -0.04 7.75 7.39 3mj5A1 ILE 277 H -0.34 0.92 0.43 -0.55 8.25 8.71 3mj5A1 ILE 277 HA 0.01 0.38 1.08 -0.75 4.18 4.90 3mj5A1 ILE 277 HB -0.09 -0.07 0.02 -0.04 1.89 1.71 3mj5A1 ILE 277 HG12 -0.35 -0.04 -0.18 -0.04 1.49 0.88 3mj5A1 ILE 277 HG13 -0.12 0.09 -0.05 -0.04 1.21 1.09 3mj5A1 ILE 277 HG23 0.19 -0.01 -0.30 -0.04 0.93 0.78 3mj5A1 ILE 277 HD13 -0.35 -0.04 -0.44 -0.04 0.88 0.01 3mj5A1 THR 278 H 0.13 0.60 0.33 -0.55 8.28 8.78 3mj5A1 THR 278 HA -0.01 0.22 1.17 -0.75 4.39 5.02 3mj5A1 THR 278 HB 0.24 -0.02 -0.06 -0.04 4.32 4.44 3mj5A1 THR 278 HG23 0.04 -0.00 -0.01 -0.04 1.22 1.21 3mj5A1 ALA 279 H -0.25 0.58 0.25 -0.55 8.40 8.43 3mj5A1 ALA 279 HA -0.06 -0.02 0.61 -0.75 4.34 4.12 3mj5A1 ALA 279 HB3 -0.57 0.00 0.14 -0.04 1.41 0.94 3mj5A1 LYS 280 H 0.12 0.50 0.07 -0.55 8.42 8.55 3mj5A1 LYS 280 HA -0.04 0.21 0.82 -0.75 4.32 4.56 3mj5A1 LYS 280 HB2 0.20 0.18 0.19 -0.04 1.87 2.40 3mj5A1 LYS 280 HB3 0.03 -0.43 0.30 -0.04 1.79 1.65 3mj5A1 LYS 280 HG2 -0.17 0.08 -0.01 -0.04 1.46 1.32 3mj5A1 LYS 280 HG3 -0.33 -0.00 -0.12 -0.04 1.46 0.97 3mj5A1 LYS 280 HD2 -1.03 -0.08 0.02 -0.04 1.69 0.55 3mj5A1 LYS 280 HD3 -0.25 -0.04 0.02 -0.04 1.68 1.38 3mj5A1 LYS 280 HE2 -0.58 -0.01 0.03 -0.04 2.99 2.38 3mj5A1 LYS 280 HE3 -0.46 -0.15 -0.05 -0.04 2.99 2.28 3mj5A1 GLU 281 H 0.09 0.11 0.15 -0.55 8.60 8.39 3mj5A1 GLU 281 HA 0.04 0.09 0.59 -0.75 4.29 4.26 3mj5A1 GLU 281 HB2 0.05 0.02 0.09 -0.04 2.09 2.21 3mj5A1 GLU 281 HB3 0.07 0.01 0.16 -0.04 1.99 2.19 3mj5A1 GLU 281 HG2 0.10 0.08 -0.23 -0.04 2.34 2.24 3mj5A1 GLU 281 HG3 0.07 0.01 -0.06 -0.04 2.34 2.32 3mj5A1 THR 282 H 0.23 0.09 -0.05 -0.55 8.28 7.99 3mj5A1 THR 282 HA 0.05 0.22 0.51 -0.75 4.39 4.41 3mj5A1 THR 282 HB 0.01 -0.00 -0.10 -0.04 4.32 4.19 3mj5A1 THR 282 HG23 -0.14 0.03 -0.15 -0.04 1.22 0.91 3mj5A1 LEU 283 H 0.04 0.44 0.27 -0.55 8.37 8.57 3mj5A1 LEU 283 HA 0.14 0.18 0.62 -0.75 4.35 4.54 3mj5A1 LEU 283 HB2 0.08 0.08 0.04 -0.04 1.64 1.80 3mj5A1 LEU 283 HB3 0.13 0.00 -0.15 -0.04 1.64 1.57 3mj5A1 LEU 283 HG 0.11 0.02 -0.10 -0.04 1.64 1.63 3mj5A1 LEU 283 HD13 0.20 -0.03 -0.35 -0.04 0.93 0.72 3mj5A1 LEU 283 HD23 0.15 -0.01 -0.24 -0.04 0.89 0.74 3mj5A1 TYR 284 H 0.32 0.77 0.46 -0.55 8.29 9.29 3mj5A1 TYR 284 HA 0.04 0.22 1.07 -0.75 4.56 5.15 3mj5A1 TYR 284 HB2 0.05 0.01 0.18 -0.04 3.06 3.26 3mj5A1 TYR 284 HB3 0.05 -0.01 -0.05 -0.04 2.98 2.93 3mj5A1 TYR 284 HD2 0.02 0.08 -0.05 -0.04 7.15 7.16 3mj5A1 TYR 284 HE2 0.01 -0.13 -0.01 -0.04 6.85 6.68 3mj5A1 ARG 285 H 0.07 0.86 0.33 -0.55 8.46 9.17 3mj5A1 ARG 285 HA 0.08 0.31 1.16 -0.75 4.34 5.13 3mj5A1 ARG 285 HB2 0.03 -0.04 -0.08 -0.04 1.90 1.78 3mj5A1 ARG 285 HB3 0.07 -0.03 0.12 -0.04 1.80 1.91 3mj5A1 ARG 285 HG2 0.08 -0.04 -0.32 -0.04 1.67 1.35 3mj5A1 ARG 285 HG3 0.00 0.07 -0.14 -0.04 1.67 1.56 3mj5A1 ARG 285 HD2 0.06 -0.02 -0.15 -0.04 3.22 3.07 3mj5A1 ARG 285 HD3 0.10 -0.01 -0.12 -0.04 3.22 3.14 3mj5A1 ILE 286 H 0.16 0.67 0.19 -0.55 8.25 8.72 3mj5A1 ILE 286 HA 0.13 0.27 0.95 -0.75 4.18 4.78 3mj5A1 ILE 286 HB 0.15 -0.06 0.07 -0.04 1.89 2.01 3mj5A1 ILE 286 HG12 0.14 -0.01 -0.24 -0.04 1.49 1.35 3mj5A1 ILE 286 HG13 0.20 -0.09 -0.35 -0.04 1.21 0.92 3mj5A1 ILE 286 HG23 0.06 0.00 -0.23 -0.04 0.93 0.72 3mj5A1 ILE 286 HD13 0.05 0.02 -0.21 -0.04 0.88 0.71 3mj5A1 ASP 287 H 0.14 0.78 0.06 -0.55 8.40 8.83 3mj5A1 ASP 287 HA 0.17 0.08 0.86 -0.75 4.63 4.99 3mj5A1 ASP 287 HB2 0.15 0.01 -0.16 -0.04 2.71 2.67 3mj5A1 ASP 287 HB3 0.16 0.04 0.03 -0.04 2.70 2.89 3mj5A1 GLY 288 H 0.11 0.17 0.02 -0.55 8.43 8.18 3mj5A1 GLY 288 HA2 0.04 0.11 0.36 -0.51 4.01 4.01 3mj5A1 GLY 288 HA3 0.10 -0.09 0.60 -0.51 4.01 4.12 3mj5A1 ALA 289 H -0.07 0.05 0.30 -0.55 8.40 8.13 3mj5A1 ALA 289 HA -0.09 0.13 0.37 -0.75 4.34 4.00 3mj5A1 ALA 289 HB3 -0.31 -0.02 0.11 -0.04 1.41 1.15 3mj5A1 HIS 290 H 0.01 0.48 -0.16 -0.55 8.41 8.19 3mj5A1 HIS 290 HA 0.04 0.13 0.48 -0.75 4.63 4.52 3mj5A1 HIS 290 HB2 0.04 0.03 0.10 -0.04 3.26 3.40 3mj5A1 HIS 290 HB3 0.03 0.02 0.05 -0.04 3.20 3.25 3mj5A1 HIS 290 HD2 0.03 0.05 0.13 -0.04 6.97 7.14 3mj5A1 HIS 290 HE1 0.01 0.02 0.00 -0.04 7.75 7.73 3mj5A1 LEU 291 H 0.14 0.23 0.24 -0.55 8.37 8.43 3mj5A1 LEU 291 HA 0.12 0.29 0.95 -0.75 4.35 4.96 3mj5A1 LEU 291 HB2 0.11 0.03 -0.14 -0.04 1.64 1.61 3mj5A1 LEU 291 HB3 0.09 -0.02 0.07 -0.04 1.64 1.74 3mj5A1 LEU 291 HG 0.06 -0.02 -0.37 -0.04 1.64 1.26 3mj5A1 LEU 291 HD13 0.22 -0.03 -0.01 -0.04 0.93 1.06 3mj5A1 LEU 291 HD23 0.21 -0.03 -0.05 -0.04 0.89 0.98 3mj5A1 THR 292 H 0.07 0.46 0.32 -0.55 8.28 8.58 3mj5A1 THR 292 HA -0.00 0.09 0.58 -0.75 4.39 4.30 3mj5A1 THR 292 HB 0.01 0.03 0.13 -0.04 4.32 4.44 3mj5A1 THR 292 HG23 0.03 -0.02 -0.18 -0.04 1.22 1.01 3mj5A1 LYS 293 H -0.06 0.18 0.21 -0.55 8.42 8.20 3mj5A1 LYS 293 HA -0.17 0.44 1.09 -0.75 4.32 4.93 3mj5A1 LYS 293 HB2 -0.15 -0.03 -0.01 -0.04 1.87 1.64 3mj5A1 LYS 293 HB3 -0.34 0.05 0.05 -0.04 1.79 1.52 3mj5A1 LYS 293 HG2 -0.57 0.04 -0.22 -0.04 1.46 0.67 3mj5A1 LYS 293 HG3 -0.17 -0.10 -0.07 -0.04 1.46 1.08 3mj5A1 LYS 293 HD2 -0.13 0.00 -0.04 -0.04 1.69 1.48 3mj5A1 LYS 293 HD3 -0.34 0.01 -0.07 -0.04 1.68 1.25 3mj5A1 LYS 293 HE2 -0.10 -0.02 -0.09 -0.04 2.99 2.74 3mj5A1 LYS 293 HE3 -0.05 0.01 -0.04 -0.04 2.99 2.87 3mj5A1 MET 294 H -0.05 0.58 0.34 -0.55 8.47 8.79 3mj5A1 MET 294 HA 0.00 0.08 0.60 -0.75 4.52 4.45 3mj5A1 MET 294 HB2 0.06 0.00 0.13 -0.04 2.15 2.29 3mj5A1 MET 294 HB3 0.05 0.12 -0.26 -0.04 2.03 1.90 3mj5A1 MET 294 HG2 0.07 -0.01 -0.15 -0.04 2.63 2.50 3mj5A1 MET 294 HG3 0.13 -0.01 -0.45 -0.04 2.56 2.19 3mj5A1 MET 294 HE3 0.05 0.02 -0.44 -0.04 2.10 1.69 3mj5A1 SER 295 H 0.03 0.18 0.21 -0.55 8.46 8.33 3mj5A1 SER 295 HA 0.04 0.10 0.76 -0.75 4.49 4.64 3mj5A1 SER 295 HB2 0.03 0.03 0.13 -0.04 3.95 4.11 3mj5A1 SER 295 HB3 0.02 0.02 0.10 -0.04 3.93 4.03 3mj5A1 GLU 296 H 0.06 0.15 0.04 -0.55 8.60 8.31 3mj5A1 GLU 296 HA 0.11 0.26 0.60 -0.75 4.29 4.51 3mj5A1 GLU 296 HB2 0.05 0.12 -0.18 -0.04 2.09 2.04 3mj5A1 GLU 296 HB3 0.03 -0.07 -0.08 -0.04 1.99 1.83 3mj5A1 GLU 296 HG2 0.02 -0.07 -0.27 -0.04 2.34 1.98 3mj5A1 GLU 296 HG3 0.05 0.16 -0.00 -0.04 2.34 2.52 3mj5A1 TYR 297 H 0.16 0.52 0.21 -0.55 8.29 8.63 3mj5A1 TYR 297 HA 0.02 0.14 0.80 -0.75 4.56 4.77 3mj5A1 TYR 297 HB2 0.05 0.04 -0.23 -0.04 3.06 2.88 3mj5A1 TYR 297 HB3 0.05 0.00 -0.01 -0.04 2.98 2.98 3mj5A1 TYR 297 HD2 0.03 0.00 -0.26 -0.04 7.15 6.88 3mj5A1 TYR 297 HE2 0.04 -0.04 -0.23 -0.04 6.85 6.58 3mj5A1 LYS 298 H -0.47 0.26 0.05 -0.55 8.42 7.71 3mj5A1 LYS 298 HA -0.06 0.33 0.92 -0.75 4.32 4.75 3mj5A1 LYS 298 HB2 -0.09 -0.02 -0.14 -0.04 1.87 1.57 3mj5A1 LYS 298 HB3 -0.14 0.01 0.09 -0.04 1.79 1.70 3mj5A1 LYS 298 HG2 -0.06 0.00 -0.26 -0.04 1.46 1.10 3mj5A1 LYS 298 HG3 -0.07 -0.04 -0.23 -0.04 1.46 1.08 3mj5A1 LYS 298 HD2 -0.05 0.01 -0.13 -0.04 1.69 1.49 3mj5A1 LYS 298 HD3 -0.06 -0.00 -0.09 -0.04 1.68 1.49 3mj5A1 LYS 298 HE2 -0.05 0.01 -0.06 -0.04 2.99 2.85 3mj5A1 LYS 298 HE3 -0.08 -0.01 -0.05 -0.04 2.99 2.81 3mj5A1 GLY 299 H 0.06 0.53 0.26 -0.55 8.43 8.73 3mj5A1 GLY 299 HA2 -0.07 0.13 0.59 -0.51 4.01 4.15 3mj5A1 GLY 299 HA3 -0.07 0.05 0.17 -0.51 4.01 3.66 3mj5A1 PRO 300 HA 0.11 0.48 0.45 -0.51 4.44 4.97 3mj5A1 PRO 300 HB2 0.11 0.14 0.24 -0.04 2.28 2.72 3mj5A1 PRO 300 HB3 0.08 0.01 0.01 -0.04 2.02 2.07 3mj5A1 PRO 300 HG2 0.11 -0.03 -0.10 -0.04 2.03 1.96 3mj5A1 PRO 300 HG3 0.07 0.02 0.04 -0.04 2.03 2.12 3mj5A1 PRO 300 HD2 0.25 0.08 0.01 -0.04 3.68 3.97 3mj5A1 PRO 300 HD3 0.07 0.13 0.14 -0.04 3.65 3.95 3mj5A1 VAL 301 H 0.18 0.42 0.21 -0.55 8.24 8.50 3mj5A1 VAL 301 HA 0.08 0.05 0.62 -0.75 4.13 4.13 3mj5A1 VAL 301 HB 0.08 0.01 0.02 -0.04 2.12 2.19 3mj5A1 VAL 301 HG13 -0.07 0.00 -0.15 -0.04 0.97 0.72 3mj5A1 VAL 301 HG23 0.20 0.01 -0.18 -0.04 0.95 0.94 3mj5A1 THR 302 H 0.05 0.52 0.47 -0.55 8.28 8.78 3mj5A1 THR 302 HA 0.01 0.32 0.99 -0.75 4.39 4.96 3mj5A1 THR 302 HB 0.10 -0.00 -0.13 -0.04 4.32 4.24 3mj5A1 THR 302 HG23 0.25 -0.01 -0.10 -0.04 1.22 1.33 3mj5A1 ASP 303 H 0.02 0.20 0.35 -0.55 8.40 8.43 3mj5A1 ASP 303 HA -0.11 0.45 1.04 -0.75 4.63 5.25 3mj5A1 ASP 303 HB2 0.09 -0.13 0.14 -0.04 2.71 2.77 3mj5A1 ASP 303 HB3 -0.16 0.07 -0.06 -0.04 2.70 2.52 3mj5A1 VAL 304 H -0.20 0.67 0.43 -0.55 8.24 8.59 3mj5A1 VAL 304 HA -0.09 0.21 1.30 -0.75 4.13 4.79 3mj5A1 VAL 304 HB -0.14 0.13 0.17 -0.04 2.12 2.24 3mj5A1 VAL 304 HG13 -0.48 0.01 -0.01 -0.04 0.97 0.44 3mj5A1 VAL 304 HG23 -0.23 -0.03 -0.19 -0.04 0.95 0.47 3mj5A1 PHE 305 H 0.19 0.92 0.52 -0.55 8.34 9.42 3mj5A1 PHE 305 HA 0.08 0.37 1.22 -0.75 4.62 5.54 3mj5A1 PHE 305 HB2 0.02 -0.13 0.17 -0.04 3.15 3.17 3mj5A1 PHE 305 HB3 0.06 0.08 0.04 -0.04 3.06 3.20 3mj5A1 PHE 305 HD2 0.06 0.09 -0.20 -0.04 7.28 7.19 3mj5A1 PHE 305 HE2 0.06 -0.03 -0.19 -0.04 7.38 7.18 3mj5A1 PHE 305 HZ 0.05 -0.05 -0.17 -0.04 7.32 7.11 3mj5A1 TYR 306 H 0.33 0.68 0.44 -0.55 8.29 9.19 3mj5A1 TYR 306 HA 0.16 -0.01 1.03 -0.75 4.56 4.97 3mj5A1 TYR 306 HB2 -0.19 0.01 -0.00 -0.04 3.06 2.83 3mj5A1 TYR 306 HB3 0.12 0.08 0.13 -0.04 2.98 3.26 3mj5A1 TYR 306 HD2 0.03 0.14 0.01 -0.04 7.15 7.30 3mj5A1 TYR 306 HE2 0.08 0.10 -0.03 -0.04 6.85 6.96 3mj5A1 LYS 307 H 0.22 0.10 0.17 -0.55 8.42 8.36 3mj5A1 LYS 307 HA 0.18 0.24 0.69 -0.75 4.32 4.67 3mj5A1 LYS 307 HB2 0.11 -0.05 0.14 -0.04 1.87 2.03 3mj5A1 LYS 307 HB3 0.12 -0.02 -0.02 -0.04 1.79 1.82 3mj5A1 LYS 307 HG2 0.10 0.16 0.24 -0.04 1.46 1.93 3mj5A1 LYS 307 HG3 0.07 0.03 0.12 -0.04 1.46 1.64 3mj5A1 LYS 307 HD2 0.05 -0.00 0.04 -0.04 1.69 1.73 3mj5A1 LYS 307 HD3 0.07 -0.06 -0.03 -0.04 1.68 1.62 3mj5A1 LYS 307 HE2 0.07 0.13 0.06 -0.04 2.99 3.21 3mj5A1 LYS 307 HE3 0.05 -0.00 0.07 -0.04 2.99 3.07 3mj5A1 GLU 308 H 0.13 0.57 0.11 -0.55 8.60 8.86 3mj5A1 GLU 308 HA 0.14 0.04 0.60 -0.75 4.29 4.32 3mj5A1 GLU 308 HB2 0.09 0.02 -0.50 -0.04 2.09 1.65 3mj5A1 GLU 308 HB3 0.06 -0.04 -0.55 -0.04 1.99 1.41 3mj5A1 GLU 308 HG2 0.08 -0.04 -0.33 -0.04 2.34 2.02 3mj5A1 GLU 308 HG3 0.08 0.23 -0.43 -0.04 2.34 2.19 3mj5A1 THR 309 H 0.11 0.03 0.04 -0.55 8.28 7.91 3mj5A1 THR 309 HA 0.06 0.20 0.93 -0.75 4.39 4.83 3mj5A1 THR 309 HB 0.05 -0.00 0.08 -0.04 4.32 4.41 3mj5A1 THR 309 HG23 0.06 -0.01 -0.11 -0.04 1.22 1.12 3mj5A1 SER 310 H 0.09 0.23 0.23 -0.55 8.46 8.46 3mj5A1 SER 310 HA 0.07 0.34 0.98 -0.75 4.49 5.12 3mj5A1 SER 310 HB2 0.04 0.07 -0.07 -0.04 3.95 3.94 3mj5A1 SER 310 HB3 0.04 -0.07 0.05 -0.04 3.93 3.90 3mj5A1 TYR 311 H 0.14 0.69 0.42 -0.55 8.29 8.98 3mj5A1 TYR 311 HA 0.01 0.16 0.99 -0.75 4.56 4.96 3mj5A1 TYR 311 HB2 0.03 0.01 -0.07 -0.04 3.06 2.98 3mj5A1 TYR 311 HB3 0.03 -0.06 0.08 -0.04 2.98 2.99 3mj5A1 TYR 311 HD2 -0.03 -0.07 -0.23 -0.04 7.15 6.78 3mj5A1 TYR 311 HE2 -0.06 0.11 -0.13 -0.04 6.85 6.72 3mj5A1 THR 312 H -0.58 0.26 0.18 -0.55 8.28 7.60 3mj5A1 THR 312 HA -0.23 0.32 0.94 -0.75 4.39 4.67 3mj5A1 THR 312 HB -0.09 0.01 0.06 -0.04 4.32 4.26 3mj5A1 THR 312 HG23 -0.13 -0.03 -0.05 -0.04 1.22 0.97 3mj5A1 THR 313 H -0.14 0.53 0.29 -0.55 8.28 8.42 3mj5A1 THR 313 HA -0.28 0.03 0.51 -0.75 4.39 3.89 3mj5A1 THR 313 HB 0.17 0.23 0.23 -0.04 4.32 4.90 3mj5A1 THR 313 HG23 0.10 -0.02 0.03 -0.04 1.22 1.28 3mj5A1 THR 314 H -0.08 0.14 0.23 -0.55 8.28 8.02 3mj5A1 THR 314 HA -0.05 0.08 0.71 -0.75 4.39 4.38 3mj5A1 THR 314 HB -0.04 0.02 0.11 -0.04 4.32 4.37 3mj5A1 THR 314 HG23 -0.04 -0.00 -0.02 -0.04 1.22 1.12 3mj5A1 ILE 315 H -0.03 0.14 -0.01 -0.55 8.25 7.79 3mj5A1 ILE 315 HA -0.05 0.02 0.14 -0.75 4.18 3.54 3mj5A1 ILE 315 HB -0.11 0.26 0.51 -0.04 1.89 2.50 3mj5A1 ILE 315 HG12 -0.14 -0.06 0.01 -0.04 1.49 1.25 3mj5A1 ILE 315 HG13 -0.15 -0.06 0.03 -0.04 1.21 0.99 3mj5A1 ILE 315 HG23 -0.00 -0.07 -0.39 -0.04 0.93 0.43 3mj5A1 ILE 315 HD13 -0.68 0.01 -0.01 -0.04 0.88 0.15