============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 7 1.000 9.445 -6.845 -5.335 -99.200 -91.000 PHE 9 1.000 2.542 -13.594 -2.188 -99.200 -91.000 HIS 16 0.900 -8.909 -5.580 -11.265 -99.200 -91.000 TYR 19 0.840 2.295 -1.578 -10.888 -99.200 -91.000 HIS 24 0.900 7.414 -0.193 -8.648 -99.200 -91.000 TYR 32 0.840 0.336 4.833 1.472 -99.200 -91.000 TYR 40 0.840 -11.496 10.665 7.687 -99.200 -91.000 TYR 45 0.840 -4.482 11.695 -3.258 -99.200 -91.000 TYR 52 0.840 5.508 7.861 -7.380 -99.200 -91.000 TYR 55 0.840 12.428 10.922 0.950 -99.200 -91.000 PHE 60 1.000 8.653 5.634 -1.087 -99.200 -91.000 PHE 65 1.000 -1.467 -3.169 -4.846 -99.200 -91.000 PHE 70 1.000 -19.460 -2.491 -3.422 -99.200 -91.000 PHE 84 1.000 -20.603 7.736 -0.179 -99.200 -91.000 PHE 89 1.000 -5.653 7.311 -4.124 -99.200 -91.000 PHE 93 1.000 -0.161 7.623 -4.597 -99.200 -91.000 HIS 107 0.900 -3.435 -9.993 -5.437 -99.200 -91.000 TYR 110 0.840 -2.377 -5.031 0.421 -99.200 -91.000 TYR 112 0.840 5.352 -11.634 1.775 -99.200 -91.000 TRP 128 1.040 -5.954 1.247 9.766 -99.200 -91.000 TRP6 128 1.020 -5.139 -0.628 8.618 -99.200 -91.000 PHE 130 1.000 -5.333 7.281 0.720 -99.200 -91.000 PHE 133 1.000 0.914 -4.095 5.100 -99.200 -91.000 PHE 145 1.000 5.518 3.688 8.560 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rm5A17 GLY 10 HA2 -0.21 -0.02 0.11 -0.51 4.01 3.38 2rm5A17 GLY 10 HA3 -0.11 -0.01 0.18 -0.51 4.01 3.56 2rm5A17 MET 11 H -0.25 0.13 0.15 -0.55 8.47 7.94 2rm5A17 MET 11 HA -0.05 0.25 0.92 -0.75 4.52 4.88 2rm5A17 MET 11 HB2 -0.06 0.04 -0.00 -0.04 2.15 2.09 2rm5A17 MET 11 HB3 -0.09 -0.11 0.10 -0.04 2.03 1.89 2rm5A17 MET 11 HG2 -0.01 -0.01 -0.10 -0.04 2.63 2.47 2rm5A17 MET 11 HG3 -0.02 0.04 0.07 -0.04 2.56 2.61 2rm5A17 MET 11 HE3 0.00 0.00 -0.02 -0.04 2.10 2.05 2rm5A17 GLY 12 H -0.28 0.01 0.11 -0.55 8.43 7.72 2rm5A17 GLY 12 HA2 0.01 0.03 0.22 -0.51 4.01 3.76 2rm5A17 GLY 12 HA3 0.15 0.16 0.33 -0.51 4.01 4.15 2rm5A17 SER 13 H -0.08 -0.05 -0.14 -0.55 8.46 7.64 2rm5A17 SER 13 HA 0.06 0.15 0.40 -0.75 4.49 4.35 2rm5A17 SER 13 HB2 -0.00 -0.06 0.04 -0.04 3.95 3.89 2rm5A17 SER 13 HB3 0.03 0.03 0.01 -0.04 3.93 3.96 2rm5A17 SER 14 H -0.12 0.03 0.02 -0.55 8.46 7.85 2rm5A17 SER 14 HA 0.01 0.31 0.47 -0.75 4.49 4.52 2rm5A17 SER 14 HB2 0.05 0.01 0.25 -0.04 3.95 4.22 2rm5A17 SER 14 HB3 0.11 0.11 -0.22 -0.04 3.93 3.89 2rm5A17 ILE 15 H -0.21 0.81 0.35 -0.55 8.25 8.65 2rm5A17 ILE 15 HA -0.29 0.07 0.37 -0.75 4.18 3.58 2rm5A17 ILE 15 HB -0.30 -0.03 -0.00 -0.04 1.89 1.52 2rm5A17 ILE 15 HG12 -0.74 -0.06 0.15 -0.04 1.49 0.79 2rm5A17 ILE 15 HG13 -1.59 -0.02 -0.10 -0.04 1.21 -0.54 2rm5A17 ILE 15 HG23 -0.09 0.10 -0.02 -0.04 0.93 0.88 2rm5A17 ILE 15 HD13 -0.45 0.02 -0.14 -0.04 0.88 0.26 2rm5A17 PHE 16 H -0.33 0.14 -0.36 -0.55 8.34 7.25 2rm5A17 PHE 16 HA 0.07 0.07 0.18 -0.75 4.62 4.19 2rm5A17 PHE 16 HB2 0.00 0.04 -0.05 -0.04 3.15 3.10 2rm5A17 PHE 16 HB3 0.02 -0.03 0.05 -0.04 3.06 3.06 2rm5A17 PHE 16 HD2 0.05 -0.02 -0.22 -0.04 7.28 7.05 2rm5A17 PHE 16 HE2 0.10 0.09 -0.53 -0.04 7.38 7.00 2rm5A17 PHE 16 HZ 0.09 0.22 -0.40 -0.04 7.32 7.20 2rm5A17 ASP 17 H 0.01 0.33 -0.52 -0.55 8.40 7.67 2rm5A17 ASP 17 HA -0.06 0.08 0.51 -0.75 4.63 4.40 2rm5A17 ASP 17 HB2 -0.13 -0.11 0.15 -0.04 2.71 2.58 2rm5A17 ASP 17 HB3 -0.37 0.17 0.11 -0.04 2.70 2.57 2rm5A17 PHE 18 H 0.19 0.36 -0.40 -0.55 8.34 7.94 2rm5A17 PHE 18 HA 0.02 0.15 0.77 -0.75 4.62 4.81 2rm5A17 PHE 18 HB2 -0.01 0.22 0.11 -0.04 3.15 3.42 2rm5A17 PHE 18 HB3 0.11 -0.21 0.14 -0.04 3.06 3.06 2rm5A17 PHE 18 HD2 -0.15 0.00 -0.07 -0.04 7.28 7.02 2rm5A17 PHE 18 HE2 -0.39 0.02 -0.13 -0.04 7.38 6.83 2rm5A17 PHE 18 HZ 0.05 0.05 -0.10 -0.04 7.32 7.28 2rm5A17 GLU 19 H 0.38 0.02 0.17 -0.55 8.60 8.62 2rm5A17 GLU 19 HA 0.19 0.16 0.63 -0.75 4.29 4.52 2rm5A17 GLU 19 HB2 0.16 0.06 0.07 -0.04 2.09 2.35 2rm5A17 GLU 19 HB3 0.32 -0.07 0.13 -0.04 1.99 2.33 2rm5A17 GLU 19 HG2 0.26 -0.00 -0.29 -0.04 2.34 2.27 2rm5A17 GLU 19 HG3 0.16 0.04 0.02 -0.04 2.34 2.51 2rm5A17 VAL 20 H 0.20 0.27 0.25 -0.55 8.24 8.41 2rm5A17 VAL 20 HA 0.12 0.08 0.57 -0.75 4.13 4.15 2rm5A17 VAL 20 HB 0.35 0.17 0.10 -0.04 2.12 2.70 2rm5A17 VAL 20 HG13 0.19 -0.01 -0.09 -0.04 0.97 1.02 2rm5A17 VAL 20 HG23 0.35 0.02 -0.18 -0.04 0.95 1.09 2rm5A17 LEU 21 H -0.07 0.20 0.19 -0.55 8.37 8.14 2rm5A17 LEU 21 HA 0.05 0.05 0.93 -0.75 4.35 4.63 2rm5A17 LEU 21 HB2 -0.23 -0.02 0.09 -0.04 1.64 1.44 2rm5A17 LEU 21 HB3 -0.08 -0.10 0.02 -0.04 1.64 1.44 2rm5A17 LEU 21 HG 0.11 -0.11 -0.32 -0.04 1.64 1.28 2rm5A17 LEU 21 HD13 0.19 0.01 -0.02 -0.04 0.93 1.07 2rm5A17 LEU 21 HD23 0.11 0.13 -0.14 -0.04 0.89 0.95 2rm5A17 ASP 22 H -0.01 0.95 0.17 -0.55 8.40 8.96 2rm5A17 ASP 22 HA -0.36 0.17 0.51 -0.75 4.63 4.19 2rm5A17 ASP 22 HB2 0.12 0.12 -0.04 -0.04 2.71 2.87 2rm5A17 ASP 22 HB3 -0.01 -0.13 0.01 -0.04 2.70 2.52 2rm5A17 ALA 23 H -0.18 0.25 0.19 -0.55 8.40 8.11 2rm5A17 ALA 23 HA -0.21 0.44 -0.02 -0.75 4.34 3.79 2rm5A17 ALA 23 HB3 -0.15 0.05 0.14 -0.04 1.41 1.40 2rm5A17 ASP 24 H -0.05 -0.03 -0.55 -0.55 8.40 7.22 2rm5A17 ASP 24 HA 0.11 0.28 0.93 -0.75 4.63 5.19 2rm5A17 ASP 24 HB2 0.01 -0.05 0.02 -0.04 2.71 2.65 2rm5A17 ASP 24 HB3 0.04 0.05 0.16 -0.04 2.70 2.91 2rm5A17 HIS 25 H -0.08 0.75 -0.23 -0.55 8.41 8.31 2rm5A17 HIS 25 HA -0.00 -0.03 0.25 -0.75 4.63 4.09 2rm5A17 HIS 25 HB2 0.01 0.26 -0.22 -0.04 3.26 3.27 2rm5A17 HIS 25 HB3 0.03 -0.02 0.12 -0.04 3.20 3.28 2rm5A17 HIS 25 HD2 -0.01 -0.01 -0.22 -0.04 6.97 6.68 2rm5A17 HIS 25 HE1 0.05 0.06 -0.02 -0.04 7.75 7.79 2rm5A17 LYS 26 H 0.05 -0.10 -0.89 -0.55 8.42 6.93 2rm5A17 LYS 26 HA 0.06 0.20 0.63 -0.75 4.32 4.45 2rm5A17 LYS 26 HB2 0.04 -0.14 -0.06 -0.04 1.87 1.68 2rm5A17 LYS 26 HB3 0.04 0.11 0.01 -0.04 1.79 1.90 2rm5A17 LYS 26 HG2 0.03 0.09 -0.03 -0.04 1.46 1.52 2rm5A17 LYS 26 HG3 0.04 -0.04 -0.22 -0.04 1.46 1.20 2rm5A17 LYS 26 HD2 0.02 0.06 -0.03 -0.04 1.69 1.70 2rm5A17 LYS 26 HD3 0.01 0.05 -0.03 -0.04 1.68 1.67 2rm5A17 LYS 26 HE2 -0.01 -0.21 -0.07 -0.04 2.99 2.66 2rm5A17 LYS 26 HE3 0.01 -0.05 -0.06 -0.04 2.99 2.85 2rm5A17 PRO 27 HA 0.09 0.11 0.38 -0.51 4.44 4.50 2rm5A17 PRO 27 HB2 0.04 -0.02 0.13 -0.04 2.28 2.39 2rm5A17 PRO 27 HB3 0.06 0.06 0.08 -0.04 2.02 2.17 2rm5A17 PRO 27 HG2 0.04 0.03 0.11 -0.04 2.03 2.16 2rm5A17 PRO 27 HG3 0.06 0.08 0.12 -0.04 2.03 2.25 2rm5A17 PRO 27 HD2 0.04 0.07 0.18 -0.04 3.68 3.93 2rm5A17 PRO 27 HD3 0.05 0.19 0.29 -0.04 3.65 4.15 2rm5A17 TYR 28 H 0.16 0.37 0.33 -0.55 8.29 8.59 2rm5A17 TYR 28 HA 0.01 0.11 0.72 -0.75 4.56 4.65 2rm5A17 TYR 28 HB2 -0.05 -0.08 -0.39 -0.04 3.06 2.50 2rm5A17 TYR 28 HB3 -0.00 -0.08 -0.39 -0.04 2.98 2.47 2rm5A17 TYR 28 HD2 0.06 -0.05 -0.20 -0.04 7.15 6.92 2rm5A17 TYR 28 HE2 0.18 0.01 -0.13 -0.04 6.85 6.88 2rm5A17 ASN 29 H -0.19 0.24 0.02 -0.55 8.53 8.06 2rm5A17 ASN 29 HA -0.03 0.09 0.61 -0.75 4.76 4.68 2rm5A17 ASN 29 HB2 -0.09 0.07 0.08 -0.04 2.88 2.90 2rm5A17 ASN 29 HB3 -0.20 0.03 0.17 -0.04 2.79 2.74 2rm5A17 ASN 29 HD21 -0.13 0.04 -0.02 -0.04 7.03 6.88 2rm5A17 ASN 29 HD22 -0.10 0.06 -0.09 -0.04 7.74 7.57 2rm5A17 LEU 30 H 0.10 0.36 0.22 -0.55 8.37 8.51 2rm5A17 LEU 30 HA 0.20 0.09 0.22 -0.75 4.35 4.12 2rm5A17 LEU 30 HB2 0.41 0.00 -0.04 -0.04 1.64 1.97 2rm5A17 LEU 30 HB3 0.36 0.05 0.01 -0.04 1.64 2.01 2rm5A17 LEU 30 HG 0.72 -0.04 -0.36 -0.04 1.64 1.92 2rm5A17 LEU 30 HD13 0.11 0.02 -0.33 -0.04 0.93 0.69 2rm5A17 LEU 30 HD23 0.22 -0.02 0.11 -0.04 0.89 1.17 2rm5A17 VAL 31 H 0.06 0.09 -0.30 -0.55 8.24 7.54 2rm5A17 VAL 31 HA -0.50 0.11 0.09 -0.75 4.13 3.07 2rm5A17 VAL 31 HB 0.09 0.05 0.08 -0.04 2.12 2.31 2rm5A17 VAL 31 HG13 -0.09 0.00 -0.11 -0.04 0.97 0.73 2rm5A17 VAL 31 HG23 -0.49 0.01 0.06 -0.04 0.95 0.48 2rm5A17 GLN 32 H -0.22 0.22 -0.67 -0.55 8.47 7.26 2rm5A17 GLN 32 HA -0.19 0.15 0.65 -0.75 4.36 4.21 2rm5A17 GLN 32 HB2 -0.21 0.02 0.09 -0.04 2.15 2.02 2rm5A17 GLN 32 HB3 -0.20 -0.07 0.04 -0.04 2.02 1.74 2rm5A17 GLN 32 HG2 -0.46 0.34 -0.01 -0.04 2.40 2.24 2rm5A17 GLN 32 HG3 -0.82 0.04 -0.28 -0.04 2.39 1.29 2rm5A17 GLN 32 HE21 -0.57 0.16 -0.02 -0.04 6.97 6.50 2rm5A17 GLN 32 HE22 -0.24 -0.08 -0.02 -0.04 7.69 7.31 2rm5A17 HIS 33 H -0.09 0.29 -0.31 -0.55 8.41 7.76 2rm5A17 HIS 33 HA 0.06 0.16 0.60 -0.75 4.63 4.69 2rm5A17 HIS 33 HB2 0.32 0.10 0.01 -0.04 3.26 3.66 2rm5A17 HIS 33 HB3 0.18 0.01 0.01 -0.04 3.20 3.34 2rm5A17 HIS 33 HD2 0.27 -0.04 0.01 -0.04 6.97 7.16 2rm5A17 HIS 33 HE1 0.17 -0.02 -0.10 -0.04 7.75 7.75 2rm5A17 LYS 34 H -0.23 0.11 -0.60 -0.55 8.42 7.15 2rm5A17 LYS 34 HA 0.04 0.16 0.56 -0.75 4.32 4.33 2rm5A17 LYS 34 HB2 -1.40 -0.13 0.08 -0.04 1.87 0.38 2rm5A17 LYS 34 HB3 -0.38 0.05 0.07 -0.04 1.79 1.50 2rm5A17 LYS 34 HG2 -0.08 0.06 0.12 -0.04 1.46 1.52 2rm5A17 LYS 34 HG3 -0.16 -0.03 0.07 -0.04 1.46 1.30 2rm5A17 LYS 34 HD2 -0.18 0.00 -0.03 -0.04 1.69 1.44 2rm5A17 LYS 34 HD3 -0.06 -0.04 0.02 -0.04 1.68 1.56 2rm5A17 LYS 34 HE2 -0.23 -0.01 0.01 -0.04 2.99 2.72 2rm5A17 LYS 34 HE3 -0.46 0.02 0.02 -0.04 2.99 2.53 2rm5A17 GLY 35 H 0.06 0.80 0.39 -0.55 8.43 9.14 2rm5A17 GLY 35 HA2 0.04 0.09 0.41 -0.51 4.01 4.04 2rm5A17 GLY 35 HA3 0.01 0.06 0.74 -0.51 4.01 4.30 2rm5A17 SER 36 H 0.11 0.20 -0.16 -0.55 8.46 8.06 2rm5A17 SER 36 HA 0.10 0.22 0.78 -0.75 4.49 4.84 2rm5A17 SER 36 HB2 0.15 -0.01 -0.12 -0.04 3.95 3.92 2rm5A17 SER 36 HB3 0.13 0.45 0.07 -0.04 3.93 4.54 2rm5A17 PRO 37 HA 0.16 0.04 0.44 -0.51 4.44 4.57 2rm5A17 PRO 37 HB2 0.24 -0.07 -0.13 -0.04 2.28 2.28 2rm5A17 PRO 37 HB3 0.12 -0.13 -0.08 -0.04 2.02 1.89 2rm5A17 PRO 37 HG2 0.25 -0.04 -0.03 -0.04 2.03 2.17 2rm5A17 PRO 37 HG3 0.09 0.00 -0.37 -0.04 2.03 1.70 2rm5A17 PRO 37 HD2 0.15 0.58 0.38 -0.04 3.68 4.75 2rm5A17 PRO 37 HD3 0.11 0.13 0.17 -0.04 3.65 4.02 2rm5A17 LEU 38 H 0.15 0.79 0.35 -0.55 8.37 9.12 2rm5A17 LEU 38 HA -0.44 0.04 0.84 -0.75 4.35 4.05 2rm5A17 LEU 38 HB2 -0.17 0.05 0.08 -0.04 1.64 1.56 2rm5A17 LEU 38 HB3 -0.05 0.10 -0.21 -0.04 1.64 1.44 2rm5A17 LEU 38 HG 0.02 -0.12 -0.15 -0.04 1.64 1.34 2rm5A17 LEU 38 HD13 0.08 -0.03 -0.14 -0.04 0.93 0.80 2rm5A17 LEU 38 HD23 0.17 0.06 -0.11 -0.04 0.89 0.97 2rm5A17 LEU 39 H -0.37 0.64 0.44 -0.55 8.37 8.54 2rm5A17 LEU 39 HA 0.06 0.37 1.13 -0.75 4.35 5.15 2rm5A17 LEU 39 HB2 0.31 0.00 0.06 -0.04 1.64 1.98 2rm5A17 LEU 39 HB3 0.07 -0.08 -0.09 -0.04 1.64 1.51 2rm5A17 LEU 39 HG -0.03 0.02 -0.21 -0.04 1.64 1.38 2rm5A17 LEU 39 HD13 0.28 0.04 -0.25 -0.04 0.93 0.96 2rm5A17 LEU 39 HD23 -0.01 -0.02 -0.16 -0.04 0.89 0.65 2rm5A17 ILE 40 H -0.05 0.27 0.24 -0.55 8.25 8.16 2rm5A17 ILE 40 HA 0.21 0.40 1.04 -0.75 4.18 5.08 2rm5A17 ILE 40 HB -0.14 -0.03 0.14 -0.04 1.89 1.82 2rm5A17 ILE 40 HG12 0.08 0.01 -0.07 -0.04 1.49 1.47 2rm5A17 ILE 40 HG13 -0.02 -0.03 -0.71 -0.04 1.21 0.41 2rm5A17 ILE 40 HG23 -0.18 -0.00 -0.13 -0.04 0.93 0.57 2rm5A17 ILE 40 HD13 -0.15 -0.00 -0.12 -0.04 0.88 0.56 2rm5A17 TYR 41 H 0.51 0.60 0.29 -0.55 8.29 9.13 2rm5A17 TYR 41 HA 0.20 0.37 0.52 -0.75 4.56 4.90 2rm5A17 TYR 41 HB2 0.31 -0.09 0.00 -0.04 3.06 3.24 2rm5A17 TYR 41 HB3 0.26 -0.08 -0.27 -0.04 2.98 2.86 2rm5A17 TYR 41 HD2 0.14 -0.08 -0.38 -0.04 7.15 6.78 2rm5A17 TYR 41 HE2 -0.05 0.01 -0.15 -0.04 6.85 6.62 2rm5A17 ASN 42 H 0.27 0.55 0.31 -0.55 8.53 9.12 2rm5A17 ASN 42 HA 0.05 0.16 0.88 -0.75 4.76 5.09 2rm5A17 ASN 42 HB2 -0.04 -0.06 0.12 -0.04 2.88 2.85 2rm5A17 ASN 42 HB3 -0.45 -0.09 0.14 -0.04 2.79 2.34 2rm5A17 ASN 42 HD21 0.63 -0.01 0.06 -0.04 7.03 7.67 2rm5A17 ASN 42 HD22 0.65 -0.10 0.06 -0.04 7.74 8.31 2rm5A17 VAL 43 H 0.06 0.78 0.06 -0.55 8.24 8.60 2rm5A17 VAL 43 HA -0.16 0.02 0.18 -0.75 4.13 3.41 2rm5A17 VAL 43 HB -0.37 -0.06 -0.24 -0.04 2.12 1.40 2rm5A17 VAL 43 HG13 0.14 0.03 -0.34 -0.04 0.97 0.76 2rm5A17 VAL 43 HG23 -1.54 -0.06 -0.32 -0.04 0.95 -1.01 2rm5A17 ALA 44 H -0.16 0.08 0.12 -0.55 8.40 7.89 2rm5A17 ALA 44 HA -0.08 0.05 0.65 -0.75 4.34 4.20 2rm5A17 ALA 44 HB3 -0.07 0.04 0.11 -0.04 1.41 1.44 2rm5A17 SER 45 H -0.06 0.20 0.17 -0.55 8.46 8.22 2rm5A17 SER 45 HA 0.00 0.14 -0.16 -0.75 4.49 3.72 2rm5A17 SER 45 HB2 0.01 -0.10 -0.15 -0.04 3.95 3.67 2rm5A17 SER 45 HB3 0.01 0.05 -0.06 -0.04 3.93 3.89 2rm5A17 LYS 46 H -0.14 0.76 0.49 -0.55 8.42 8.97 2rm5A17 LYS 46 HA -0.03 0.01 0.31 -0.75 4.32 3.86 2rm5A17 LYS 46 HB2 0.13 -0.10 -0.01 -0.04 1.87 1.85 2rm5A17 LYS 46 HB3 0.05 0.19 0.37 -0.04 1.79 2.36 2rm5A17 LYS 46 HG2 0.08 0.08 0.13 -0.04 1.46 1.71 2rm5A17 LYS 46 HG3 0.05 -0.02 0.17 -0.04 1.46 1.62 2rm5A17 LYS 46 HD2 0.07 -0.03 -0.01 -0.04 1.69 1.68 2rm5A17 LYS 46 HD3 0.04 -0.06 0.02 -0.04 1.68 1.63 2rm5A17 LYS 46 HE2 0.19 -0.13 0.03 -0.04 2.99 3.03 2rm5A17 LYS 46 HE3 0.20 0.11 0.13 -0.04 2.99 3.39 2rm5A17 CYS 47 H -0.09 0.18 -0.14 -0.55 8.50 7.91 2rm5A17 CYS 47 HA -0.17 0.14 0.44 -0.75 4.58 4.24 2rm5A17 CYS 47 HB2 -0.14 -0.10 -0.26 -0.04 2.97 2.42 2rm5A17 CYS 47 HB3 -0.24 0.11 -0.01 -0.04 2.97 2.79 2rm5A17 GLY 48 H -0.35 0.20 0.02 -0.55 8.43 7.76 2rm5A17 GLY 48 HA2 -0.24 0.07 0.39 -0.51 4.01 3.72 2rm5A17 GLY 48 HA3 -0.16 0.11 0.42 -0.51 4.01 3.87 2rm5A17 TYR 49 H 0.05 0.46 0.30 -0.55 8.29 8.54 2rm5A17 TYR 49 HA -0.00 0.20 0.91 -0.75 4.56 4.91 2rm5A17 TYR 49 HB2 -0.01 0.08 -0.12 -0.04 3.06 2.96 2rm5A17 TYR 49 HB3 0.03 -0.04 -0.02 -0.04 2.98 2.91 2rm5A17 TYR 49 HD2 0.03 0.10 0.01 -0.04 7.15 7.25 2rm5A17 TYR 49 HE2 0.03 0.06 0.04 -0.04 6.85 6.94 2rm5A17 THR 50 H -0.80 0.05 0.22 -0.55 8.28 7.20 2rm5A17 THR 50 HA 0.25 0.23 0.95 -0.75 4.39 5.07 2rm5A17 THR 50 HB -0.02 -0.21 0.07 -0.04 4.32 4.12 2rm5A17 THR 50 HG23 0.11 0.06 -0.16 -0.04 1.22 1.19 2rm5A17 LYS 51 H -0.68 0.12 0.21 -0.55 8.42 7.51 2rm5A17 LYS 51 HA -0.15 0.12 0.32 -0.75 4.32 3.86 2rm5A17 LYS 51 HB2 0.22 -0.05 -0.30 -0.04 1.87 1.70 2rm5A17 LYS 51 HB3 0.08 0.01 -0.13 -0.04 1.79 1.71 2rm5A17 LYS 51 HG2 0.08 0.07 0.01 -0.04 1.46 1.58 2rm5A17 LYS 51 HG3 0.27 0.05 0.04 -0.04 1.46 1.78 2rm5A17 LYS 51 HD2 0.12 -0.18 -0.10 -0.04 1.69 1.50 2rm5A17 LYS 51 HD3 0.15 0.09 -0.01 -0.04 1.68 1.87 2rm5A17 LYS 51 HE2 0.32 0.05 -0.03 -0.04 2.99 3.28 2rm5A17 LYS 51 HE3 0.29 -0.10 -0.07 -0.04 2.99 3.07 2rm5A17 GLY 52 H -0.19 -0.10 -0.66 -0.55 8.43 6.93 2rm5A17 GLY 52 HA2 -0.17 -0.06 0.29 -0.51 4.01 3.56 2rm5A17 GLY 52 HA3 -0.11 0.35 0.85 -0.51 4.01 4.58 2rm5A17 GLY 53 H -0.32 0.31 -0.02 -0.55 8.43 7.84 2rm5A17 GLY 53 HA2 -0.23 0.20 0.34 -0.51 4.01 3.80 2rm5A17 GLY 53 HA3 -0.63 -0.02 0.36 -0.51 4.01 3.21 2rm5A17 TYR 54 H -0.97 -0.02 -0.27 -0.55 8.29 6.48 2rm5A17 TYR 54 HA -0.62 0.16 0.41 -0.75 4.56 3.76 2rm5A17 TYR 54 HB2 -0.53 0.01 0.07 -0.04 3.06 2.56 2rm5A17 TYR 54 HB3 -0.29 -0.08 0.07 -0.04 2.98 2.64 2rm5A17 TYR 54 HD2 0.16 -0.07 0.03 -0.04 7.15 7.22 2rm5A17 TYR 54 HE2 0.23 -0.06 0.04 -0.04 6.85 7.02 2rm5A17 GLU 55 H -0.22 0.03 -0.13 -0.55 8.60 7.74 2rm5A17 GLU 55 HA -0.20 0.09 0.31 -0.75 4.29 3.74 2rm5A17 GLU 55 HB2 -0.17 -0.04 0.11 -0.04 2.09 1.95 2rm5A17 GLU 55 HB3 -0.13 0.07 0.07 -0.04 1.99 1.97 2rm5A17 GLU 55 HG2 -0.09 -0.00 -0.05 -0.04 2.34 2.16 2rm5A17 GLU 55 HG3 -0.13 0.03 0.04 -0.04 2.34 2.23 2rm5A17 THR 56 H -0.17 0.50 -0.21 -0.55 8.28 7.85 2rm5A17 THR 56 HA -0.06 -0.03 0.39 -0.75 4.39 3.93 2rm5A17 THR 56 HB -0.10 0.05 0.05 -0.04 4.32 4.27 2rm5A17 THR 56 HG23 -0.03 -0.00 -0.30 -0.04 1.22 0.85 2rm5A17 ALA 57 H -0.30 0.43 -0.27 -0.55 8.40 7.71 2rm5A17 ALA 57 HA -0.16 0.02 0.25 -0.75 4.34 3.70 2rm5A17 ALA 57 HB3 -1.09 0.02 0.05 -0.04 1.41 0.35 2rm5A17 THR 58 H -0.02 0.64 -0.16 -0.55 8.28 8.19 2rm5A17 THR 58 HA 0.33 0.02 0.31 -0.75 4.39 4.29 2rm5A17 THR 58 HB 0.05 0.06 0.10 -0.04 4.32 4.48 2rm5A17 THR 58 HG23 0.18 -0.02 -0.05 -0.04 1.22 1.29 2rm5A17 THR 59 H 0.02 0.50 -0.16 -0.55 8.28 8.08 2rm5A17 THR 59 HA 0.06 0.04 0.37 -0.75 4.39 4.11 2rm5A17 THR 59 HB 0.01 -0.04 -0.00 -0.04 4.32 4.25 2rm5A17 THR 59 HG23 -0.02 -0.00 0.05 -0.04 1.22 1.21 2rm5A17 LEU 60 H 0.07 0.55 -0.18 -0.55 8.37 8.27 2rm5A17 LEU 60 HA 0.18 -0.01 0.38 -0.75 4.35 4.15 2rm5A17 LEU 60 HB2 0.26 0.11 0.08 -0.04 1.64 2.05 2rm5A17 LEU 60 HB3 0.24 -0.00 -0.13 -0.04 1.64 1.70 2rm5A17 LEU 60 HG 0.02 0.14 0.06 -0.04 1.64 1.82 2rm5A17 LEU 60 HD13 0.05 -0.03 -0.20 -0.04 0.93 0.71 2rm5A17 LEU 60 HD23 -0.16 -0.01 -0.06 -0.04 0.89 0.63 2rm5A17 TYR 61 H 0.29 0.62 -0.15 -0.55 8.29 8.50 2rm5A17 TYR 61 HA 0.25 0.05 0.25 -0.75 4.56 4.34 2rm5A17 TYR 61 HB2 -0.01 -0.00 0.11 -0.04 3.06 3.12 2rm5A17 TYR 61 HB3 0.16 0.11 0.15 -0.04 2.98 3.35 2rm5A17 TYR 61 HD2 0.04 -0.18 0.03 -0.04 7.15 7.00 2rm5A17 TYR 61 HE2 0.07 0.02 0.12 -0.04 6.85 7.02 2rm5A17 ASN 62 H 0.25 0.56 -0.19 -0.55 8.53 8.61 2rm5A17 ASN 62 HA 0.04 0.06 0.17 -0.75 4.76 4.27 2rm5A17 ASN 62 HB2 0.11 0.03 0.12 -0.04 2.88 3.09 2rm5A17 ASN 62 HB3 0.06 -0.04 0.02 -0.04 2.79 2.79 2rm5A17 ASN 62 HD21 0.11 -0.05 -0.06 -0.04 7.03 6.99 2rm5A17 ASN 62 HD22 0.16 -0.07 0.00 -0.04 7.74 7.79 2rm5A17 LYS 63 H 0.06 0.50 -0.22 -0.55 8.42 8.20 2rm5A17 LYS 63 HA -0.12 0.08 0.64 -0.75 4.32 4.17 2rm5A17 LYS 63 HB2 -0.10 -0.05 0.10 -0.04 1.87 1.79 2rm5A17 LYS 63 HB3 -0.14 0.04 0.14 -0.04 1.79 1.79 2rm5A17 LYS 63 HG2 -0.89 0.01 -0.18 -0.04 1.46 0.35 2rm5A17 LYS 63 HG3 -0.29 -0.01 0.05 -0.04 1.46 1.17 2rm5A17 LYS 63 HD2 -0.14 -0.03 -0.02 -0.04 1.69 1.45 2rm5A17 LYS 63 HD3 -0.23 -0.03 -0.06 -0.04 1.68 1.32 2rm5A17 LYS 63 HE2 -0.41 0.02 -0.05 -0.04 2.99 2.50 2rm5A17 LYS 63 HE3 -0.21 0.01 -0.02 -0.04 2.99 2.73 2rm5A17 TYR 64 H 0.15 0.67 0.02 -0.55 8.29 8.57 2rm5A17 TYR 64 HA -0.03 0.11 0.51 -0.75 4.56 4.39 2rm5A17 TYR 64 HB2 -0.21 0.16 0.04 -0.04 3.06 3.01 2rm5A17 TYR 64 HB3 -0.13 0.01 0.05 -0.04 2.98 2.87 2rm5A17 TYR 64 HD2 -0.13 0.04 -0.01 -0.04 7.15 7.02 2rm5A17 TYR 64 HE2 -0.10 -0.03 -0.06 -0.04 6.85 6.62 2rm5A17 LYS 65 H 0.03 0.34 -0.33 -0.55 8.42 7.90 2rm5A17 LYS 65 HA 0.02 -0.01 0.69 -0.75 4.32 4.26 2rm5A17 LYS 65 HB2 -0.15 0.08 0.09 -0.04 1.87 1.85 2rm5A17 LYS 65 HB3 -0.11 -0.07 0.01 -0.04 1.79 1.58 2rm5A17 LYS 65 HG2 -0.68 0.21 0.23 -0.04 1.46 1.18 2rm5A17 LYS 65 HG3 -0.78 -0.12 0.04 -0.04 1.46 0.56 2rm5A17 LYS 65 HD2 -0.12 -0.06 0.16 -0.04 1.69 1.63 2rm5A17 LYS 65 HD3 -0.39 -0.08 0.10 -0.04 1.68 1.27 2rm5A17 LYS 65 HE2 -0.07 -0.01 0.03 -0.04 2.99 2.89 2rm5A17 LYS 65 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 2rm5A17 SER 66 H -0.01 0.25 -0.38 -0.55 8.46 7.77 2rm5A17 SER 66 HA 0.00 0.05 0.41 -0.75 4.49 4.20 2rm5A17 SER 66 HB2 -0.04 0.02 0.12 -0.04 3.95 4.01 2rm5A17 SER 66 HB3 -0.04 0.04 0.09 -0.04 3.93 3.98 2rm5A17 GLN 67 H 0.10 0.28 -0.38 -0.55 8.47 7.92 2rm5A17 GLN 67 HA 0.06 0.13 0.68 -0.75 4.36 4.48 2rm5A17 GLN 67 HB2 0.18 -0.01 0.01 -0.04 2.15 2.29 2rm5A17 GLN 67 HB3 0.09 0.13 0.01 -0.04 2.02 2.21 2rm5A17 GLN 67 HG2 0.09 -0.03 -0.09 -0.04 2.40 2.32 2rm5A17 GLN 67 HG3 0.06 0.04 -0.09 -0.04 2.39 2.36 2rm5A17 GLN 67 HE21 0.07 -0.05 -0.05 -0.04 6.97 6.90 2rm5A17 GLN 67 HE22 0.10 -0.00 -0.05 -0.04 7.69 7.69 2rm5A17 GLY 68 H 0.08 0.19 -0.65 -0.55 8.43 7.51 2rm5A17 GLY 68 HA2 0.08 0.00 0.34 -0.51 4.01 3.92 2rm5A17 GLY 68 HA3 0.09 0.14 0.71 -0.51 4.01 4.45 2rm5A17 PHE 69 H 0.15 0.08 0.18 -0.55 8.34 8.20 2rm5A17 PHE 69 HA 0.06 0.65 0.92 -0.75 4.62 5.49 2rm5A17 PHE 69 HB2 0.05 0.05 -0.24 -0.04 3.15 2.96 2rm5A17 PHE 69 HB3 0.07 -0.11 -0.42 -0.04 3.06 2.56 2rm5A17 PHE 69 HD2 0.05 0.15 -0.46 -0.04 7.28 6.97 2rm5A17 PHE 69 HE2 0.03 -0.11 -0.43 -0.04 7.38 6.83 2rm5A17 PHE 69 HZ 0.01 -0.10 -0.19 -0.04 7.32 7.00 2rm5A17 THR 70 H -0.52 0.45 0.29 -0.55 8.28 7.95 2rm5A17 THR 70 HA 0.02 0.16 0.95 -0.75 4.39 4.77 2rm5A17 THR 70 HB -0.09 0.10 -0.14 -0.04 4.32 4.14 2rm5A17 THR 70 HG23 -0.59 -0.01 -0.22 -0.04 1.22 0.35 2rm5A17 VAL 71 H 0.30 0.18 0.13 -0.55 8.24 8.30 2rm5A17 VAL 71 HA -0.10 0.37 0.97 -0.75 4.13 4.62 2rm5A17 VAL 71 HB -0.34 -0.03 0.10 -0.04 2.12 1.81 2rm5A17 VAL 71 HG13 -0.34 -0.04 -0.33 -0.04 0.97 0.21 2rm5A17 VAL 71 HG23 0.07 0.00 -0.11 -0.04 0.95 0.88 2rm5A17 LEU 72 H 0.08 0.83 0.29 -0.55 8.37 9.03 2rm5A17 LEU 72 HA 0.12 0.46 0.96 -0.75 4.35 5.14 2rm5A17 LEU 72 HB2 0.36 -0.07 0.15 -0.04 1.64 2.03 2rm5A17 LEU 72 HB3 0.32 -0.02 -0.01 -0.04 1.64 1.89 2rm5A17 LEU 72 HG 0.01 0.07 -0.10 -0.04 1.64 1.58 2rm5A17 LEU 72 HD13 0.34 -0.00 -0.09 -0.04 0.93 1.13 2rm5A17 LEU 72 HD23 -0.02 0.01 -0.17 -0.04 0.89 0.66 2rm5A17 ALA 73 H 0.18 0.68 0.32 -0.55 8.40 9.03 2rm5A17 ALA 73 HA 0.48 0.14 1.10 -0.75 4.34 5.30 2rm5A17 ALA 73 HB3 0.60 -0.02 -0.04 -0.04 1.41 1.91 2rm5A17 PHE 74 H 0.54 0.67 0.22 -0.55 8.34 9.21 2rm5A17 PHE 74 HA -0.04 0.11 0.74 -0.75 4.62 4.68 2rm5A17 PHE 74 HB2 0.06 -0.00 0.16 -0.04 3.15 3.33 2rm5A17 PHE 74 HB3 -0.06 0.05 0.11 -0.04 3.06 3.12 2rm5A17 PHE 74 HD2 0.02 -0.02 -0.18 -0.04 7.28 7.07 2rm5A17 PHE 74 HE2 -0.06 -0.02 -0.04 -0.04 7.38 7.22 2rm5A17 PHE 74 HZ 0.02 0.01 -0.05 -0.04 7.32 7.27 2rm5A17 PRO 75 HA 0.02 0.23 0.35 -0.51 4.44 4.52 2rm5A17 PRO 75 HB2 -0.01 -0.03 -0.02 -0.04 2.28 2.18 2rm5A17 PRO 75 HB3 -0.00 -0.11 0.02 -0.04 2.02 1.89 2rm5A17 PRO 75 HG2 -0.11 0.09 0.10 -0.04 2.03 2.08 2rm5A17 PRO 75 HG3 -0.07 0.09 0.02 -0.04 2.03 2.02 2rm5A17 PRO 75 HD2 -0.13 0.08 -0.82 -0.04 3.68 2.77 2rm5A17 PRO 75 HD3 -0.14 0.32 0.26 -0.04 3.65 4.05 2rm5A17 SER 76 H -0.02 -0.03 0.29 -0.55 8.46 8.16 2rm5A17 SER 76 HA -0.00 0.35 1.12 -0.75 4.49 5.20 2rm5A17 SER 76 HB2 -0.03 0.16 -0.44 -0.04 3.95 3.60 2rm5A17 SER 76 HB3 -0.04 -0.20 -0.08 -0.04 3.93 3.57 2rm5A17 ASN 77 H 0.03 0.37 -0.06 -0.55 8.53 8.32 2rm5A17 ASN 77 HA -0.01 0.18 0.88 -0.75 4.76 5.05 2rm5A17 ASN 77 HB2 0.11 0.06 0.02 -0.04 2.88 3.03 2rm5A17 ASN 77 HB3 0.26 -0.07 0.03 -0.04 2.79 2.96 2rm5A17 ASN 77 HD21 0.14 0.01 -0.07 -0.04 7.03 7.07 2rm5A17 ASN 77 HD22 0.14 0.06 -0.03 -0.04 7.74 7.87 2rm5A17 GLN 78 H -0.24 0.28 -0.09 -0.55 8.47 7.86 2rm5A17 GLN 78 HA -0.09 0.10 0.22 -0.75 4.36 3.84 2rm5A17 GLN 78 HB2 -0.34 -0.02 0.03 -0.04 2.15 1.78 2rm5A17 GLN 78 HB3 -0.16 -0.31 0.13 -0.04 2.02 1.64 2rm5A17 GLN 78 HG2 -0.10 -0.08 -0.12 -0.04 2.40 2.05 2rm5A17 GLN 78 HG3 -0.08 0.22 -0.23 -0.04 2.39 2.26 2rm5A17 GLN 78 HE21 -0.07 -0.02 -0.40 -0.04 6.97 6.44 2rm5A17 GLN 78 HE22 -0.07 0.08 -0.16 -0.04 7.69 7.49 2rm5A17 PHE 79 H -0.17 0.04 -0.91 -0.55 8.34 6.75 2rm5A17 PHE 79 HA 0.02 0.10 0.21 -0.75 4.62 4.19 2rm5A17 PHE 79 HB2 0.02 0.03 -0.08 -0.04 3.15 3.08 2rm5A17 PHE 79 HB3 0.01 0.08 0.04 -0.04 3.06 3.15 2rm5A17 PHE 79 HD2 0.02 0.02 -0.04 -0.04 7.28 7.24 2rm5A17 PHE 79 HE2 0.03 0.04 -0.03 -0.04 7.38 7.38 2rm5A17 PHE 79 HZ 0.04 0.22 0.03 -0.04 7.32 7.57 2rm5A17 GLY 80 H 0.08 0.21 -0.57 -0.55 8.43 7.59 2rm5A17 GLY 80 HA2 0.08 0.13 0.52 -0.51 4.01 4.23 2rm5A17 GLY 80 HA3 0.05 -0.04 0.23 -0.51 4.01 3.74 2rm5A17 GLY 81 H 0.01 0.29 -0.24 -0.55 8.43 7.94 2rm5A17 GLY 81 HA2 0.02 0.08 0.26 -0.51 4.01 3.86 2rm5A17 GLY 81 HA3 0.01 0.21 0.83 -0.51 4.01 4.55 2rm5A17 GLN 82 H -0.00 0.11 -0.17 -0.55 8.47 7.87 2rm5A17 GLN 82 HA -0.03 0.29 0.59 -0.75 4.36 4.45 2rm5A17 GLN 82 HB2 -0.04 0.04 0.09 -0.04 2.15 2.20 2rm5A17 GLN 82 HB3 -0.02 0.02 -0.04 -0.04 2.02 1.94 2rm5A17 GLN 82 HG2 -0.02 0.04 -0.45 -0.04 2.40 1.93 2rm5A17 GLN 82 HG3 -0.02 -0.07 -0.07 -0.04 2.39 2.19 2rm5A17 GLN 82 HE21 0.00 0.12 -0.50 -0.04 6.97 6.56 2rm5A17 GLN 82 HE22 0.01 0.05 -0.11 -0.04 7.69 7.60 2rm5A17 GLU 83 H -0.02 -0.10 -0.35 -0.55 8.60 7.58 2rm5A17 GLU 83 HA -0.02 0.21 0.10 -0.75 4.29 3.82 2rm5A17 GLU 83 HB2 -0.05 -0.12 -0.22 -0.04 2.09 1.67 2rm5A17 GLU 83 HB3 -0.02 0.04 -0.20 -0.04 1.99 1.76 2rm5A17 GLU 83 HG2 -0.02 -0.04 -0.07 -0.04 2.34 2.18 2rm5A17 GLU 83 HG3 -0.01 0.30 0.00 -0.04 2.34 2.60 2rm5A17 PRO 84 HA -0.06 0.34 0.21 -0.51 4.44 4.41 2rm5A17 PRO 84 HB2 0.04 -0.20 -0.17 -0.04 2.28 1.91 2rm5A17 PRO 84 HB3 0.16 0.13 -0.16 -0.04 2.02 2.10 2rm5A17 PRO 84 HG2 0.05 -0.10 -0.11 -0.04 2.03 1.82 2rm5A17 PRO 84 HG3 0.16 0.17 0.08 -0.04 2.03 2.40 2rm5A17 PRO 84 HD2 -0.01 -0.14 0.02 -0.04 3.68 3.51 2rm5A17 PRO 84 HD3 0.01 0.65 0.36 -0.04 3.65 4.62 2rm5A17 GLY 85 H -0.13 -0.06 -0.51 -0.55 8.43 7.18 2rm5A17 GLY 85 HA2 -0.09 0.08 0.09 -0.51 4.01 3.58 2rm5A17 GLY 85 HA3 -0.11 0.19 0.36 -0.51 4.01 3.93 2rm5A17 ASN 86 H 0.00 -0.06 -0.48 -0.55 8.53 7.44 2rm5A17 ASN 86 HA -0.02 0.04 0.56 -0.75 4.76 4.59 2rm5A17 ASN 86 HB2 -0.02 0.02 -0.04 -0.04 2.88 2.80 2rm5A17 ASN 86 HB3 -0.03 -0.03 -0.00 -0.04 2.79 2.68 2rm5A17 ASN 86 HD21 0.01 0.06 0.07 -0.04 7.03 7.13 2rm5A17 ASN 86 HD22 0.12 -0.12 0.03 -0.04 7.74 7.73 2rm5A17 GLU 87 H -0.04 0.95 -0.02 -0.55 8.60 8.95 2rm5A17 GLU 87 HA -0.06 -0.08 0.31 -0.75 4.29 3.71 2rm5A17 GLU 87 HB2 -0.04 0.05 -0.05 -0.04 2.09 2.02 2rm5A17 GLU 87 HB3 -0.05 0.09 -0.14 -0.04 1.99 1.85 2rm5A17 GLU 87 HG2 -0.04 0.20 -0.27 -0.04 2.34 2.19 2rm5A17 GLU 87 HG3 -0.03 -0.02 -0.07 -0.04 2.34 2.18 2rm5A17 GLU 88 H -0.10 0.09 0.04 -0.55 8.60 8.08 2rm5A17 GLU 88 HA -0.16 -0.10 0.19 -0.75 4.29 3.47 2rm5A17 GLU 88 HB2 -0.01 0.02 -0.07 -0.04 2.09 1.98 2rm5A17 GLU 88 HB3 -0.00 0.31 0.31 -0.04 1.99 2.56 2rm5A17 GLU 88 HG2 0.04 -0.08 0.16 -0.04 2.34 2.42 2rm5A17 GLU 88 HG3 0.04 -0.04 -0.00 -0.04 2.34 2.29 2rm5A17 GLU 89 H -0.09 0.02 -0.40 -0.55 8.60 7.58 2rm5A17 GLU 89 HA -0.01 0.25 0.45 -0.75 4.29 4.23 2rm5A17 GLU 89 HB2 -0.06 0.07 -0.23 -0.04 2.09 1.82 2rm5A17 GLU 89 HB3 -0.09 -0.10 -0.18 -0.04 1.99 1.58 2rm5A17 GLU 89 HG2 -0.09 0.05 -0.03 -0.04 2.34 2.22 2rm5A17 GLU 89 HG3 -0.23 -0.11 -0.29 -0.04 2.34 1.67 2rm5A17 ILE 90 H -0.14 -0.05 -0.52 -0.55 8.25 6.99 2rm5A17 ILE 90 HA 0.16 0.15 0.41 -0.75 4.18 4.15 2rm5A17 ILE 90 HB -0.54 0.03 -0.03 -0.04 1.89 1.31 2rm5A17 ILE 90 HG12 -0.12 0.07 -0.18 -0.04 1.49 1.21 2rm5A17 ILE 90 HG13 -0.34 -0.14 -0.06 -0.04 1.21 0.63 2rm5A17 ILE 90 HG23 0.16 0.14 -0.07 -0.04 0.93 1.12 2rm5A17 ILE 90 HD13 -0.36 0.00 0.12 -0.04 0.88 0.60 2rm5A17 LYS 91 H 0.22 0.29 -0.76 -0.55 8.42 7.62 2rm5A17 LYS 91 HA 0.14 0.05 0.60 -0.75 4.32 4.35 2rm5A17 LYS 91 HB2 0.05 -0.01 0.05 -0.04 1.87 1.92 2rm5A17 LYS 91 HB3 0.08 0.04 0.10 -0.04 1.79 1.98 2rm5A17 LYS 91 HG2 0.28 0.01 0.10 -0.04 1.46 1.81 2rm5A17 LYS 91 HG3 0.11 -0.07 0.11 -0.04 1.46 1.56 2rm5A17 LYS 91 HD2 0.08 0.21 0.14 -0.04 1.69 2.07 2rm5A17 LYS 91 HD3 0.13 -0.05 0.06 -0.04 1.68 1.78 2rm5A17 LYS 91 HE2 0.05 -0.04 0.02 -0.04 2.99 2.97 2rm5A17 LYS 91 HE3 0.05 -0.04 0.03 -0.04 2.99 2.99 2rm5A17 GLU 92 H 0.08 0.20 0.18 -0.55 8.60 8.52 2rm5A17 GLU 92 HA -0.03 -0.00 0.37 -0.75 4.29 3.87 2rm5A17 GLU 92 HB2 -0.13 -0.04 0.08 -0.04 2.09 1.96 2rm5A17 GLU 92 HB3 -0.17 -0.03 -0.32 -0.04 1.99 1.42 2rm5A17 GLU 92 HG2 -0.50 -0.01 0.02 -0.04 2.34 1.81 2rm5A17 GLU 92 HG3 -0.77 0.06 -0.23 -0.04 2.34 1.36 2rm5A17 PHE 93 H -0.16 0.29 -1.43 -0.55 8.34 6.49 2rm5A17 PHE 93 HA 0.04 0.08 0.49 -0.75 4.62 4.46 2rm5A17 PHE 93 HB2 0.01 -0.09 -0.07 -0.04 3.15 2.96 2rm5A17 PHE 93 HB3 0.02 -0.03 0.06 -0.04 3.06 3.07 2rm5A17 PHE 93 HD2 0.02 -0.07 -0.06 -0.04 7.28 7.13 2rm5A17 PHE 93 HE2 0.02 -0.02 0.04 -0.04 7.38 7.37 2rm5A17 PHE 93 HZ 0.02 -0.03 0.03 -0.04 7.32 7.30 2rm5A17 VAL 94 H 0.21 0.21 0.09 -0.55 8.24 8.20 2rm5A17 VAL 94 HA 0.16 0.14 0.80 -0.75 4.13 4.49 2rm5A17 VAL 94 HB 0.09 0.08 -0.09 -0.04 2.12 2.16 2rm5A17 VAL 94 HG13 0.07 -0.00 0.09 -0.04 0.97 1.09 2rm5A17 VAL 94 HG23 0.08 -0.01 -0.15 -0.04 0.95 0.82 2rm5A17 CYS 95 H 0.12 0.15 0.02 -0.55 8.50 8.24 2rm5A17 CYS 95 HA 0.04 0.47 0.85 -0.75 4.58 5.18 2rm5A17 CYS 95 HB2 0.02 -0.01 0.19 -0.04 2.97 3.12 2rm5A17 CYS 95 HB3 -0.01 -0.18 0.01 -0.04 2.97 2.75 2rm5A17 THR 96 H 0.03 0.52 0.20 -0.55 8.28 8.48 2rm5A17 THR 96 HA 0.02 0.04 0.66 -0.75 4.39 4.36 2rm5A17 THR 96 HB 0.02 0.02 0.01 -0.04 4.32 4.32 2rm5A17 THR 96 HG23 -0.00 0.00 -0.07 -0.04 1.22 1.10 2rm5A17 LYS 97 H -0.05 0.18 0.11 -0.55 8.42 8.11 2rm5A17 LYS 97 HA -0.20 0.13 0.43 -0.75 4.32 3.93 2rm5A17 LYS 97 HB2 -0.13 0.26 -0.01 -0.04 1.87 1.96 2rm5A17 LYS 97 HB3 -0.27 -0.09 0.08 -0.04 1.79 1.47 2rm5A17 LYS 97 HG2 -0.15 0.04 0.06 -0.04 1.46 1.37 2rm5A17 LYS 97 HG3 -0.08 -0.03 -0.16 -0.04 1.46 1.15 2rm5A17 LYS 97 HD2 -0.08 0.04 -0.08 -0.04 1.69 1.53 2rm5A17 LYS 97 HD3 -0.13 -0.03 -0.01 -0.04 1.68 1.47 2rm5A17 LYS 97 HE2 -0.06 0.00 -0.05 -0.04 2.99 2.84 2rm5A17 LYS 97 HE3 -0.09 -0.09 -0.09 -0.04 2.99 2.68 2rm5A17 PHE 98 H -0.02 0.72 -0.49 -0.55 8.34 7.99 2rm5A17 PHE 98 HA -0.11 0.09 0.22 -0.75 4.62 4.08 2rm5A17 PHE 98 HB2 -0.19 -0.06 -0.00 -0.04 3.15 2.86 2rm5A17 PHE 98 HB3 -0.21 -0.20 -0.35 -0.04 3.06 2.25 2rm5A17 PHE 98 HD2 -0.40 0.02 -0.28 -0.04 7.28 6.58 2rm5A17 PHE 98 HE2 -0.92 -0.03 -0.16 -0.04 7.38 6.23 2rm5A17 PHE 98 HZ 0.15 -0.05 -0.15 -0.04 7.32 7.23 2rm5A17 LYS 99 H -0.81 0.43 -1.13 -0.55 8.42 6.36 2rm5A17 LYS 99 HA -0.47 -0.03 0.34 -0.75 4.32 3.41 2rm5A17 LYS 99 HB2 -0.08 0.24 -0.04 -0.04 1.87 1.95 2rm5A17 LYS 99 HB3 -0.12 0.00 -0.02 -0.04 1.79 1.61 2rm5A17 LYS 99 HG2 -0.16 -0.07 -0.20 -0.04 1.46 1.00 2rm5A17 LYS 99 HG3 -0.07 0.03 -0.10 -0.04 1.46 1.27 2rm5A17 LYS 99 HD2 -0.10 0.00 -0.02 -0.04 1.69 1.53 2rm5A17 LYS 99 HD3 -0.11 0.02 -0.00 -0.04 1.68 1.55 2rm5A17 LYS 99 HE2 -0.29 -0.03 0.13 -0.04 2.99 2.76 2rm5A17 LYS 99 HE3 -0.22 -0.04 0.03 -0.04 2.99 2.72 2rm5A17 ALA 100 H -0.47 0.25 0.21 -0.55 8.40 7.85 2rm5A17 ALA 100 HA 0.10 0.16 0.62 -0.75 4.34 4.46 2rm5A17 ALA 100 HB3 -0.71 0.00 -0.12 -0.04 1.41 0.54 2rm5A17 GLU 101 H 0.03 0.12 0.13 -0.55 8.60 8.34 2rm5A17 GLU 101 HA -0.03 0.18 0.60 -0.75 4.29 4.28 2rm5A17 GLU 101 HB2 0.20 -0.04 0.10 -0.04 2.09 2.31 2rm5A17 GLU 101 HB3 0.15 0.06 0.18 -0.04 1.99 2.34 2rm5A17 GLU 101 HG2 0.05 0.06 -0.01 -0.04 2.34 2.39 2rm5A17 GLU 101 HG3 0.07 -0.08 -0.02 -0.04 2.34 2.27 2rm5A17 PHE 102 H -0.69 -0.02 -0.38 -0.55 8.34 6.71 2rm5A17 PHE 102 HA -1.01 0.26 0.86 -0.75 4.62 3.98 2rm5A17 PHE 102 HB2 -0.76 0.25 0.19 -0.04 3.15 2.78 2rm5A17 PHE 102 HB3 -0.78 -0.01 -0.06 -0.04 3.06 2.17 2rm5A17 PHE 102 HD2 -0.04 0.18 -0.23 -0.04 7.28 7.15 2rm5A17 PHE 102 HE2 0.30 -0.02 -0.13 -0.04 7.38 7.49 2rm5A17 PHE 102 HZ 0.45 -0.04 -0.12 -0.04 7.32 7.57 2rm5A17 PRO 103 HA -0.15 0.05 0.51 -0.51 4.44 4.35 2rm5A17 PRO 103 HB2 -0.02 -0.04 0.15 -0.04 2.28 2.34 2rm5A17 PRO 103 HB3 0.09 0.02 0.04 -0.04 2.02 2.13 2rm5A17 PRO 103 HG2 0.17 0.04 0.02 -0.04 2.03 2.22 2rm5A17 PRO 103 HG3 0.12 0.06 0.04 -0.04 2.03 2.20 2rm5A17 PRO 103 HD2 -0.11 0.49 0.25 -0.04 3.68 4.27 2rm5A17 PRO 103 HD3 -0.89 0.10 0.26 -0.04 3.65 3.07 2rm5A17 ILE 104 H -0.32 0.25 0.33 -0.55 8.25 7.96 2rm5A17 ILE 104 HA -0.18 0.07 1.10 -0.75 4.18 4.41 2rm5A17 ILE 104 HB -0.49 -0.08 0.25 -0.04 1.89 1.53 2rm5A17 ILE 104 HG12 -1.51 0.07 0.01 -0.04 1.49 0.03 2rm5A17 ILE 104 HG13 -0.28 -0.04 -0.01 -0.04 1.21 0.85 2rm5A17 ILE 104 HG23 -0.33 0.16 0.09 -0.04 0.93 0.80 2rm5A17 ILE 104 HD13 -1.24 -0.04 -0.18 -0.04 0.88 -0.62 2rm5A17 MET 105 H -0.34 0.95 0.31 -0.55 8.47 8.84 2rm5A17 MET 105 HA -0.53 -0.07 0.36 -0.75 4.52 3.52 2rm5A17 MET 105 HB2 -1.54 0.05 0.00 -0.04 2.15 0.62 2rm5A17 MET 105 HB3 -1.06 0.24 0.22 -0.04 2.03 1.39 2rm5A17 MET 105 HG2 -0.54 -0.03 -0.19 -0.04 2.63 1.84 2rm5A17 MET 105 HG3 -1.38 -0.01 -0.20 -0.04 2.56 0.92 2rm5A17 MET 105 HE3 -0.84 -0.06 -0.46 -0.04 2.10 0.70 2rm5A17 ALA 106 H -0.56 0.60 0.12 -0.55 8.40 8.01 2rm5A17 ALA 106 HA -0.37 0.11 0.49 -0.75 4.34 3.81 2rm5A17 ALA 106 HB3 -0.68 -0.03 -0.01 -0.04 1.41 0.65 2rm5A17 LYS 107 H -0.09 0.16 0.16 -0.55 8.42 8.09 2rm5A17 LYS 107 HA -0.01 0.32 0.60 -0.75 4.32 4.47 2rm5A17 LYS 107 HB2 0.05 -0.08 -0.39 -0.04 1.87 1.41 2rm5A17 LYS 107 HB3 0.01 -0.18 -0.25 -0.04 1.79 1.32 2rm5A17 LYS 107 HG2 0.04 0.03 0.16 -0.04 1.46 1.65 2rm5A17 LYS 107 HG3 0.17 0.00 0.10 -0.04 1.46 1.69 2rm5A17 LYS 107 HD2 0.10 -0.07 -0.11 -0.04 1.69 1.58 2rm5A17 LYS 107 HD3 0.05 -0.00 -0.02 -0.04 1.68 1.67 2rm5A17 LYS 107 HE2 0.07 -0.04 0.13 -0.04 2.99 3.11 2rm5A17 LYS 107 HE3 0.12 -0.02 0.05 -0.04 2.99 3.09 2rm5A17 ILE 108 H 0.04 0.46 0.24 -0.55 8.25 8.44 2rm5A17 ILE 108 HA 0.12 0.22 0.84 -0.75 4.18 4.60 2rm5A17 ILE 108 HB 0.16 -0.14 0.09 -0.04 1.89 1.96 2rm5A17 ILE 108 HG12 0.11 0.17 0.11 -0.04 1.49 1.83 2rm5A17 ILE 108 HG13 -0.09 -0.09 -0.18 -0.04 1.21 0.80 2rm5A17 ILE 108 HG23 0.09 0.05 -0.17 -0.04 0.93 0.86 2rm5A17 ILE 108 HD13 0.10 -0.01 0.01 -0.04 0.88 0.94 2rm5A17 ASN 109 H 0.09 0.24 0.06 -0.55 8.53 8.37 2rm5A17 ASN 109 HA 0.03 0.08 0.46 -0.75 4.76 4.58 2rm5A17 ASN 109 HB2 0.06 0.29 0.02 -0.04 2.88 3.21 2rm5A17 ASN 109 HB3 0.04 -0.10 -0.11 -0.04 2.79 2.58 2rm5A17 ASN 109 HD21 0.08 0.02 -0.02 -0.04 7.03 7.06 2rm5A17 ASN 109 HD22 0.08 0.02 0.02 -0.04 7.74 7.83 2rm5A17 VAL 110 H -0.06 0.51 -0.04 -0.55 8.24 8.10 2rm5A17 VAL 110 HA -0.15 0.03 0.39 -0.75 4.13 3.64 2rm5A17 VAL 110 HB -0.16 0.04 0.14 -0.04 2.12 2.10 2rm5A17 VAL 110 HG13 -1.01 -0.01 0.01 -0.04 0.97 -0.08 2rm5A17 VAL 110 HG23 -0.09 0.04 0.03 -0.04 0.95 0.89 2rm5A17 ASN 111 H 0.00 0.75 0.29 -0.55 8.53 9.02 2rm5A17 ASN 111 HA 0.03 0.01 0.14 -0.75 4.76 4.19 2rm5A17 ASN 111 HB2 -0.02 0.35 0.51 -0.04 2.88 3.67 2rm5A17 ASN 111 HB3 -0.02 -0.16 -0.35 -0.04 2.79 2.22 2rm5A17 ASN 111 HD21 -0.07 0.77 0.12 -0.04 7.03 7.82 2rm5A17 ASN 111 HD22 -0.10 -0.12 0.04 -0.04 7.74 7.51 2rm5A17 GLY 112 H -0.00 0.11 0.10 -0.55 8.43 8.10 2rm5A17 GLY 112 HA2 -0.00 0.11 0.32 -0.51 4.01 3.93 2rm5A17 GLY 112 HA3 0.00 -0.07 0.14 -0.51 4.01 3.57 2rm5A17 GLU 113 H 0.01 0.10 0.18 -0.55 8.60 8.34 2rm5A17 GLU 113 HA 0.02 0.22 0.66 -0.75 4.29 4.43 2rm5A17 GLU 113 HB2 0.02 0.06 0.11 -0.04 2.09 2.24 2rm5A17 GLU 113 HB3 0.01 -0.00 0.08 -0.04 1.99 2.04 2rm5A17 GLU 113 HG2 0.01 -0.12 0.10 -0.04 2.34 2.30 2rm5A17 GLU 113 HG3 0.02 0.06 -0.18 -0.04 2.34 2.20 2rm5A17 ASN 114 H 0.02 0.00 -0.03 -0.55 8.53 7.98 2rm5A17 ASN 114 HA 0.03 0.13 0.43 -0.75 4.76 4.59 2rm5A17 ASN 114 HB2 0.03 -0.00 0.01 -0.04 2.88 2.87 2rm5A17 ASN 114 HB3 0.04 -0.04 0.09 -0.04 2.79 2.84 2rm5A17 ASN 114 HD21 0.04 0.01 0.04 -0.04 7.03 7.07 2rm5A17 ASN 114 HD22 0.03 0.05 0.02 -0.04 7.74 7.80 2rm5A17 ALA 115 H 0.03 0.14 -0.43 -0.55 8.40 7.59 2rm5A17 ALA 115 HA 0.05 0.21 0.33 -0.75 4.34 4.17 2rm5A17 ALA 115 HB3 0.06 -0.01 -0.10 -0.04 1.41 1.33 2rm5A17 HIS 116 H 0.16 -0.01 0.06 -0.55 8.41 8.07 2rm5A17 HIS 116 HA 0.08 0.19 0.58 -0.75 4.63 4.73 2rm5A17 HIS 116 HB2 0.11 -0.01 0.15 -0.04 3.26 3.47 2rm5A17 HIS 116 HB3 0.13 -0.16 0.11 -0.04 3.20 3.23 2rm5A17 HIS 116 HD2 0.13 0.01 0.03 -0.04 6.97 7.09 2rm5A17 HIS 116 HE1 0.18 0.13 0.11 -0.04 7.75 8.13 2rm5A17 PRO 117 HA 0.06 0.15 0.34 -0.51 4.44 4.47 2rm5A17 PRO 117 HB2 0.49 0.02 0.03 -0.04 2.28 2.78 2rm5A17 PRO 117 HB3 0.19 0.11 0.12 -0.04 2.02 2.40 2rm5A17 PRO 117 HG2 -0.24 -0.04 0.15 -0.04 2.03 1.86 2rm5A17 PRO 117 HG3 -0.05 0.11 0.13 -0.04 2.03 2.18 2rm5A17 PRO 117 HD2 -0.57 0.03 0.30 -0.04 3.68 3.41 2rm5A17 PRO 117 HD3 -0.08 0.27 0.23 -0.04 3.65 4.03 2rm5A17 LEU 118 H 0.31 0.11 -0.28 -0.55 8.37 7.97 2rm5A17 LEU 118 HA -1.16 0.11 0.42 -0.75 4.35 2.97 2rm5A17 LEU 118 HB2 0.20 0.08 0.10 -0.04 1.64 1.98 2rm5A17 LEU 118 HB3 0.23 -0.08 0.07 -0.04 1.64 1.82 2rm5A17 LEU 118 HG -0.45 -0.03 -0.34 -0.04 1.64 0.77 2rm5A17 LEU 118 HD13 -0.21 0.04 0.04 -0.04 0.93 0.75 2rm5A17 LEU 118 HD23 -0.18 0.03 -0.06 -0.04 0.89 0.64 2rm5A17 TYR 119 H 0.13 0.26 -0.16 -0.55 8.29 7.96 2rm5A17 TYR 119 HA -0.34 0.05 0.59 -0.75 4.56 4.11 2rm5A17 TYR 119 HB2 -0.06 -0.02 0.09 -0.04 3.06 3.02 2rm5A17 TYR 119 HB3 -0.08 0.01 -0.06 -0.04 2.98 2.81 2rm5A17 TYR 119 HD2 -0.24 -0.03 -0.00 -0.04 7.15 6.84 2rm5A17 TYR 119 HE2 -0.53 0.05 -0.03 -0.04 6.85 6.29 2rm5A17 GLU 120 H -0.00 0.51 -0.29 -0.55 8.60 8.27 2rm5A17 GLU 120 HA 0.01 0.03 0.48 -0.75 4.29 4.05 2rm5A17 GLU 120 HB2 -0.01 0.20 0.10 -0.04 2.09 2.35 2rm5A17 GLU 120 HB3 0.03 -0.02 -0.02 -0.04 1.99 1.94 2rm5A17 GLU 120 HG2 0.04 -0.02 -0.09 -0.04 2.34 2.22 2rm5A17 GLU 120 HG3 0.04 0.05 -0.43 -0.04 2.34 1.95 2rm5A17 TYR 121 H -0.30 0.40 -0.40 -0.55 8.29 7.44 2rm5A17 TYR 121 HA -0.15 0.06 0.36 -0.75 4.56 4.07 2rm5A17 TYR 121 HB2 -0.83 -0.05 0.03 -0.04 3.06 2.18 2rm5A17 TYR 121 HB3 -0.93 0.19 0.19 -0.04 2.98 2.39 2rm5A17 TYR 121 HD2 -0.10 -0.01 -0.10 -0.04 7.15 6.90 2rm5A17 TYR 121 HE2 -0.01 0.19 -0.03 -0.04 6.85 6.95 2rm5A17 MET 122 H -0.38 0.40 -0.02 -0.55 8.47 7.92 2rm5A17 MET 122 HA -0.50 0.05 0.40 -0.75 4.52 3.72 2rm5A17 MET 122 HB2 -1.05 -0.05 0.21 -0.04 2.15 1.22 2rm5A17 MET 122 HB3 -2.07 0.01 0.02 -0.04 2.03 -0.06 2rm5A17 MET 122 HG2 -0.60 -0.03 -0.00 -0.04 2.63 1.96 2rm5A17 MET 122 HG3 -0.59 0.22 0.05 -0.04 2.56 2.20 2rm5A17 MET 122 HE3 -0.53 -0.01 -0.09 -0.04 2.10 1.42 2rm5A17 LYS 123 H -0.19 0.69 -0.01 -0.55 8.42 8.36 2rm5A17 LYS 123 HA 0.42 0.06 0.22 -0.75 4.32 4.26 2rm5A17 LYS 123 HB2 0.06 0.03 0.05 -0.04 1.87 1.98 2rm5A17 LYS 123 HB3 0.15 0.06 0.04 -0.04 1.79 2.01 2rm5A17 LYS 123 HG2 0.34 -0.08 -0.01 -0.04 1.46 1.67 2rm5A17 LYS 123 HG3 0.17 0.11 0.10 -0.04 1.46 1.80 2rm5A17 LYS 123 HD2 0.15 -0.17 -0.14 -0.04 1.69 1.49 2rm5A17 LYS 123 HD3 0.10 0.06 -0.31 -0.04 1.68 1.48 2rm5A17 LYS 123 HE2 0.08 0.17 -0.05 -0.04 2.99 3.16 2rm5A17 LYS 123 HE3 0.09 -0.24 -0.02 -0.04 2.99 2.78 2rm5A17 LYS 124 H -0.07 0.36 -0.40 -0.55 8.42 7.76 2rm5A17 LYS 124 HA -0.01 -0.00 0.35 -0.75 4.32 3.91 2rm5A17 LYS 124 HB2 -0.02 -0.10 0.02 -0.04 1.87 1.73 2rm5A17 LYS 124 HB3 -0.02 0.02 0.10 -0.04 1.79 1.84 2rm5A17 LYS 124 HG2 -0.18 0.15 0.18 -0.04 1.46 1.57 2rm5A17 LYS 124 HG3 -0.13 -0.01 -0.17 -0.04 1.46 1.10 2rm5A17 LYS 124 HD2 0.02 -0.01 -0.16 -0.04 1.69 1.50 2rm5A17 LYS 124 HD3 0.06 -0.08 -0.06 -0.04 1.68 1.56 2rm5A17 LYS 124 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 2rm5A17 LYS 124 HE3 0.06 -0.07 -0.07 -0.04 2.99 2.88 2rm5A17 THR 125 H -0.20 0.36 -0.32 -0.55 8.28 7.57 2rm5A17 THR 125 HA -0.14 -0.04 0.35 -0.75 4.39 3.80 2rm5A17 THR 125 HB -0.28 0.06 0.19 -0.04 4.32 4.26 2rm5A17 THR 125 HG23 -0.14 -0.04 -0.02 -0.04 1.22 0.99 2rm5A17 LYS 126 H 0.05 0.41 -0.32 -0.55 8.42 8.01 2rm5A17 LYS 126 HA -0.02 0.13 0.66 -0.75 4.32 4.34 2rm5A17 LYS 126 HB2 -0.02 0.13 -0.33 -0.04 1.87 1.61 2rm5A17 LYS 126 HB3 0.02 -0.12 -0.14 -0.04 1.79 1.51 2rm5A17 LYS 126 HG2 -0.14 -0.12 -0.32 -0.04 1.46 0.84 2rm5A17 LYS 126 HG3 -0.07 0.09 -0.01 -0.04 1.46 1.43 2rm5A17 LYS 126 HD2 -0.08 -0.19 -0.71 -0.04 1.69 0.66 2rm5A17 LYS 126 HD3 -0.13 -0.14 -0.07 -0.04 1.68 1.30 2rm5A17 LYS 126 HE2 -0.04 0.12 -0.11 -0.04 2.99 2.92 2rm5A17 LYS 126 HE3 -0.05 0.22 -0.08 -0.04 2.99 3.04 2rm5A17 PRO 127 HA 0.03 0.16 0.66 -0.51 4.44 4.78 2rm5A17 PRO 127 HB2 0.00 -0.26 -0.17 -0.04 2.28 1.81 2rm5A17 PRO 127 HB3 0.02 0.13 -0.00 -0.04 2.02 2.13 2rm5A17 PRO 127 HG2 -0.02 -0.07 -0.07 -0.04 2.03 1.84 2rm5A17 PRO 127 HG3 -0.00 0.06 -0.04 -0.04 2.03 2.00 2rm5A17 PRO 127 HD2 -0.02 0.07 0.14 -0.04 3.68 3.83 2rm5A17 PRO 127 HD3 -0.00 0.32 -0.08 -0.04 3.65 3.85 2rm5A17 GLY 128 H 0.04 0.14 0.10 -0.55 8.43 8.16 2rm5A17 GLY 128 HA2 -0.03 -0.06 0.25 -0.51 4.01 3.67 2rm5A17 GLY 128 HA3 -0.08 0.17 0.51 -0.51 4.01 4.10 2rm5A17 ILE 129 H -0.00 0.11 0.02 -0.55 8.25 7.82 2rm5A17 ILE 129 HA 0.03 -0.04 0.39 -0.75 4.18 3.80 2rm5A17 ILE 129 HB 0.22 0.31 0.09 -0.04 1.89 2.46 2rm5A17 ILE 129 HG12 -0.04 -0.02 0.01 -0.04 1.49 1.41 2rm5A17 ILE 129 HG13 -0.09 0.05 -0.26 -0.04 1.21 0.87 2rm5A17 ILE 129 HG23 0.18 -0.04 -0.09 -0.04 0.93 0.94 2rm5A17 ILE 129 HD13 -0.14 0.03 0.03 -0.04 0.88 0.75 2rm5A17 LEU 130 H 0.05 0.12 0.08 -0.55 8.37 8.07 2rm5A17 LEU 130 HA 0.03 0.03 0.40 -0.75 4.35 4.05 2rm5A17 LEU 130 HB2 0.01 0.04 0.02 -0.04 1.64 1.67 2rm5A17 LEU 130 HB3 0.08 -0.04 0.01 -0.04 1.64 1.65 2rm5A17 LEU 130 HG 0.16 0.42 -0.45 -0.04 1.64 1.74 2rm5A17 LEU 130 HD13 -0.17 0.01 0.06 -0.04 0.93 0.78 2rm5A17 LEU 130 HD23 0.22 -0.03 -0.08 -0.04 0.89 0.97 2rm5A17 ALA 131 H 0.00 0.70 0.41 -0.55 8.40 8.97 2rm5A17 ALA 131 HA -0.02 0.11 0.75 -0.75 4.34 4.42 2rm5A17 ALA 131 HB3 -0.08 0.01 0.01 -0.04 1.41 1.31 2rm5A17 THR 132 H -0.01 0.16 -0.08 -0.55 8.28 7.79 2rm5A17 THR 132 HA 0.01 -0.02 0.18 -0.75 4.39 3.82 2rm5A17 THR 132 HB -0.01 0.12 -0.10 -0.04 4.32 4.29 2rm5A17 THR 132 HG23 -0.01 -0.02 -0.17 -0.04 1.22 0.97 2rm5A17 LYS 133 H 0.01 0.24 0.30 -0.55 8.42 8.41 2rm5A17 LYS 133 HA 0.01 0.11 0.27 -0.75 4.32 3.96 2rm5A17 LYS 133 HB2 -0.01 0.21 0.38 -0.04 1.87 2.41 2rm5A17 LYS 133 HB3 -0.03 -0.10 -0.06 -0.04 1.79 1.56 2rm5A17 LYS 133 HG2 -0.01 -0.08 -0.29 -0.04 1.46 1.04 2rm5A17 LYS 133 HG3 0.00 0.05 -0.01 -0.04 1.46 1.47 2rm5A17 LYS 133 HD2 -0.02 -0.04 -0.04 -0.04 1.69 1.55 2rm5A17 LYS 133 HD3 -0.01 -0.05 -0.05 -0.04 1.68 1.53 2rm5A17 LYS 133 HE2 -0.01 0.07 0.03 -0.04 2.99 3.05 2rm5A17 LYS 133 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 2rm5A17 ALA 134 H -0.06 0.21 0.23 -0.55 8.40 8.23 2rm5A17 ALA 134 HA 0.03 0.26 0.59 -0.75 4.34 4.46 2rm5A17 ALA 134 HB3 -0.08 -0.03 0.01 -0.04 1.41 1.27 2rm5A17 ILE 135 H -0.06 0.07 0.16 -0.55 8.25 7.87 2rm5A17 ILE 135 HA -0.24 0.15 0.75 -0.75 4.18 4.09 2rm5A17 ILE 135 HB 0.04 0.06 0.26 -0.04 1.89 2.22 2rm5A17 ILE 135 HG12 0.51 0.10 -0.05 -0.04 1.49 2.02 2rm5A17 ILE 135 HG13 0.19 -0.10 -0.02 -0.04 1.21 1.24 2rm5A17 ILE 135 HG23 0.43 -0.02 0.09 -0.04 0.93 1.39 2rm5A17 ILE 135 HD13 0.16 -0.03 -0.18 -0.04 0.88 0.78 2rm5A17 LYS 136 H -3.25 0.29 0.30 -0.55 8.42 5.20 2rm5A17 LYS 136 HA -0.50 0.18 0.60 -0.75 4.32 3.84 2rm5A17 LYS 136 HB2 -1.83 0.00 0.06 -0.04 1.87 0.07 2rm5A17 LYS 136 HB3 -0.59 -0.01 0.16 -0.04 1.79 1.31 2rm5A17 LYS 136 HG2 -0.88 0.03 -0.23 -0.04 1.46 0.34 2rm5A17 LYS 136 HG3 -0.65 0.09 0.09 -0.04 1.46 0.95 2rm5A17 LYS 136 HD2 -0.30 -0.03 0.01 -0.04 1.69 1.34 2rm5A17 LYS 136 HD3 -0.33 -0.00 -0.12 -0.04 1.68 1.19 2rm5A17 LYS 136 HE2 -0.22 -0.12 -0.06 -0.04 2.99 2.55 2rm5A17 LYS 136 HE3 -0.19 0.17 0.09 -0.04 2.99 3.02 2rm5A17 TRP 137 H 0.23 0.34 0.02 -0.55 7.97 8.01 2rm5A17 TRP 137 HA 0.03 0.07 0.83 -0.75 4.62 4.80 2rm5A17 TRP 137 HB2 0.08 -0.02 -0.01 -0.04 3.23 3.24 2rm5A17 TRP 137 HB3 0.05 0.06 -0.04 -0.04 3.23 3.26 2rm5A17 TRP 137 HD1 0.03 -0.01 -0.06 -0.04 7.22 7.13 2rm5A17 TRP 137 HE1 -0.02 0.09 -0.00 -0.04 10.20 10.23 2rm5A17 TRP 137 HE3 0.04 0.15 0.19 -0.04 7.59 7.94 2rm5A17 TRP 137 HZ2 -0.06 0.28 0.13 -0.04 7.44 7.75 2rm5A17 TRP 137 HZ3 0.08 0.10 0.14 -0.04 7.13 7.41 2rm5A17 TRP 137 HH2 -0.01 0.15 0.04 -0.04 7.19 7.32 2rm5A17 ASN 138 H 0.32 0.06 0.09 -0.55 8.53 8.45 2rm5A17 ASN 138 HA 0.06 -0.07 0.53 -0.75 4.76 4.53 2rm5A17 ASN 138 HB2 0.26 -0.00 0.03 -0.04 2.88 3.13 2rm5A17 ASN 138 HB3 0.22 -0.19 0.27 -0.04 2.79 3.05 2rm5A17 ASN 138 HD21 0.03 -0.09 0.14 -0.04 7.03 7.07 2rm5A17 ASN 138 HD22 0.08 0.06 0.07 -0.04 7.74 7.91 2rm5A17 PHE 139 H 0.23 0.06 0.11 -0.55 8.34 8.19 2rm5A17 PHE 139 HA 0.13 0.01 -0.15 -0.75 4.62 3.86 2rm5A17 PHE 139 HB2 0.11 -0.14 0.12 -0.04 3.15 3.19 2rm5A17 PHE 139 HB3 0.34 0.11 -0.14 -0.04 3.06 3.33 2rm5A17 PHE 139 HD2 -0.18 0.08 0.02 -0.04 7.28 7.16 2rm5A17 PHE 139 HE2 -0.91 0.03 0.04 -0.04 7.38 6.50 2rm5A17 PHE 139 HZ -0.88 0.09 -0.00 -0.04 7.32 6.48 2rm5A17 THR 140 H 0.14 -0.16 -0.21 -0.55 8.28 7.50 2rm5A17 THR 140 HA -0.34 -0.07 0.40 -0.75 4.39 3.63 2rm5A17 THR 140 HB -0.35 0.16 0.14 -0.04 4.32 4.22 2rm5A17 THR 140 HG23 -1.53 -0.02 -0.25 -0.04 1.22 -0.62 2rm5A17 SER 141 H -0.38 0.31 0.09 -0.55 8.46 7.93 2rm5A17 SER 141 HA -0.41 0.37 0.40 -0.75 4.49 4.09 2rm5A17 SER 141 HB2 -0.55 -0.02 -0.14 -0.04 3.95 3.20 2rm5A17 SER 141 HB3 -3.11 -0.08 -0.21 -0.04 3.93 0.49 2rm5A17 PHE 142 H 0.13 0.51 0.39 -0.55 8.34 8.82 2rm5A17 PHE 142 HA -0.07 0.22 1.07 -0.75 4.62 5.08 2rm5A17 PHE 142 HB2 -0.17 -0.07 0.17 -0.04 3.15 3.04 2rm5A17 PHE 142 HB3 -0.11 0.03 -0.00 -0.04 3.06 2.94 2rm5A17 PHE 142 HD2 -0.10 0.03 -0.03 -0.04 7.28 7.14 2rm5A17 PHE 142 HE2 0.06 0.18 -0.18 -0.04 7.38 7.40 2rm5A17 PHE 142 HZ 0.08 -0.02 -0.15 -0.04 7.32 7.19 2rm5A17 LEU 143 H 0.11 0.67 0.15 -0.55 8.37 8.76 2rm5A17 LEU 143 HA 0.13 0.11 0.70 -0.75 4.35 4.53 2rm5A17 LEU 143 HB2 0.43 -0.03 -0.04 -0.04 1.64 1.95 2rm5A17 LEU 143 HB3 0.22 -0.09 0.19 -0.04 1.64 1.91 2rm5A17 LEU 143 HG 0.11 -0.04 -0.24 -0.04 1.64 1.43 2rm5A17 LEU 143 HD13 0.06 0.03 -0.18 -0.04 0.93 0.80 2rm5A17 LEU 143 HD23 0.18 0.06 -0.18 -0.04 0.89 0.91 2rm5A17 ILE 144 H 0.10 0.69 0.45 -0.55 8.25 8.94 2rm5A17 ILE 144 HA 0.05 0.06 0.64 -0.75 4.18 4.17 2rm5A17 ILE 144 HB 0.03 0.10 0.14 -0.04 1.89 2.12 2rm5A17 ILE 144 HG12 0.01 0.23 0.00 -0.04 1.49 1.70 2rm5A17 ILE 144 HG13 -0.10 -0.06 -0.13 -0.04 1.21 0.88 2rm5A17 ILE 144 HG23 -0.06 0.01 -0.18 -0.04 0.93 0.66 2rm5A17 ILE 144 HD13 -0.04 -0.03 -0.33 -0.04 0.88 0.44 2rm5A17 ASP 145 H 0.07 0.35 0.23 -0.55 8.40 8.51 2rm5A17 ASP 145 HA 0.09 0.20 0.49 -0.75 4.63 4.66 2rm5A17 ASP 145 HB2 0.07 0.00 0.21 -0.04 2.71 2.96 2rm5A17 ASP 145 HB3 0.06 0.22 0.21 -0.04 2.70 3.15 2rm5A17 ARG 146 H 0.09 0.12 0.15 -0.55 8.46 8.28 2rm5A17 ARG 146 HA 0.15 0.46 -0.13 -0.75 4.34 4.06 2rm5A17 ARG 146 HB2 0.08 -0.30 0.12 -0.04 1.90 1.76 2rm5A17 ARG 146 HB3 0.08 0.13 0.00 -0.04 1.80 1.98 2rm5A17 ARG 146 HG2 0.10 0.09 -0.34 -0.04 1.67 1.47 2rm5A17 ARG 146 HG3 0.08 0.02 0.03 -0.04 1.67 1.76 2rm5A17 ARG 146 HD2 0.05 -0.64 0.14 -0.04 3.22 2.73 2rm5A17 ARG 146 HD3 0.06 0.14 -0.03 -0.04 3.22 3.34 2rm5A17 ASP 147 H 0.14 -0.12 -0.67 -0.55 8.40 7.20 2rm5A17 ASP 147 HA 0.20 0.23 0.75 -0.75 4.63 5.06 2rm5A17 ASP 147 HB2 0.10 -0.04 -0.07 -0.04 2.71 2.65 2rm5A17 ASP 147 HB3 0.11 -0.02 -0.06 -0.04 2.70 2.69 2rm5A17 GLY 148 H 0.15 0.03 -0.14 -0.55 8.43 7.93 2rm5A17 GLY 148 HA2 -0.15 0.16 0.21 -0.51 4.01 3.71 2rm5A17 GLY 148 HA3 -0.26 0.02 0.76 -0.51 4.01 4.01 2rm5A17 VAL 149 H 0.08 -0.06 0.09 -0.55 8.24 7.80 2rm5A17 VAL 149 HA 0.16 0.29 0.97 -0.75 4.13 4.80 2rm5A17 VAL 149 HB 0.07 -0.12 0.07 -0.04 2.12 2.11 2rm5A17 VAL 149 HG13 0.05 0.06 -0.11 -0.04 0.97 0.92 2rm5A17 VAL 149 HG23 0.14 0.01 -0.16 -0.04 0.95 0.90 2rm5A17 PRO 150 HA 0.07 0.05 0.41 -0.51 4.44 4.45 2rm5A17 PRO 150 HB2 0.00 0.09 0.04 -0.04 2.28 2.37 2rm5A17 PRO 150 HB3 0.25 0.04 0.02 -0.04 2.02 2.29 2rm5A17 PRO 150 HG2 -0.28 0.16 0.10 -0.04 2.03 1.97 2rm5A17 PRO 150 HG3 -0.15 -0.05 0.02 -0.04 2.03 1.81 2rm5A17 PRO 150 HD2 -0.13 0.18 0.17 -0.04 3.68 3.86 2rm5A17 PRO 150 HD3 0.10 0.13 0.08 -0.04 3.65 3.92 2rm5A17 VAL 151 H 0.06 0.78 0.52 -0.55 8.24 9.05 2rm5A17 VAL 151 HA 0.01 0.15 0.77 -0.75 4.13 4.30 2rm5A17 VAL 151 HB 0.06 -0.03 0.10 -0.04 2.12 2.20 2rm5A17 VAL 151 HG13 0.01 -0.01 0.04 -0.04 0.97 0.98 2rm5A17 VAL 151 HG23 0.05 0.01 0.09 -0.04 0.95 1.06 2rm5A17 GLU 152 H 0.02 0.19 0.24 -0.55 8.60 8.51 2rm5A17 GLU 152 HA -0.19 0.22 0.59 -0.75 4.29 4.15 2rm5A17 GLU 152 HB2 0.02 -0.08 -0.08 -0.04 2.09 1.92 2rm5A17 GLU 152 HB3 -0.80 -0.05 -0.06 -0.04 1.99 1.04 2rm5A17 GLU 152 HG2 -0.08 0.14 -0.36 -0.04 2.34 2.00 2rm5A17 GLU 152 HG3 -0.20 -0.06 -0.07 -0.04 2.34 1.97 2rm5A17 ARG 153 H -0.43 0.22 0.00 -0.55 8.46 7.70 2rm5A17 ARG 153 HA -0.53 0.21 0.89 -0.75 4.34 4.16 2rm5A17 ARG 153 HB2 -0.70 0.20 -0.14 -0.04 1.90 1.21 2rm5A17 ARG 153 HB3 -0.37 -0.07 -0.05 -0.04 1.80 1.28 2rm5A17 ARG 153 HG2 -0.54 -0.12 -0.37 -0.04 1.67 0.60 2rm5A17 ARG 153 HG3 -1.23 0.05 -0.13 -0.04 1.67 0.32 2rm5A17 ARG 153 HD2 -0.05 0.01 -0.06 -0.04 3.22 3.08 2rm5A17 ARG 153 HD3 0.15 -0.07 -0.06 -0.04 3.22 3.21 2rm5A17 PHE 154 H -0.07 0.46 0.03 -0.55 8.34 8.21 2rm5A17 PHE 154 HA -0.20 0.08 0.78 -0.75 4.62 4.52 2rm5A17 PHE 154 HB2 -0.21 -0.05 0.05 -0.04 3.15 2.90 2rm5A17 PHE 154 HB3 -0.14 -0.02 -0.06 -0.04 3.06 2.80 2rm5A17 PHE 154 HD2 -0.13 -0.02 -0.20 -0.04 7.28 6.90 2rm5A17 PHE 154 HE2 -0.08 0.13 -0.05 -0.04 7.38 7.35 2rm5A17 PHE 154 HZ -0.07 0.03 -0.02 -0.04 7.32 7.22 2rm5A17 SER 155 H -0.23 0.14 0.04 -0.55 8.46 7.86 2rm5A17 SER 155 HA -0.79 0.17 0.42 -0.75 4.49 3.52 2rm5A17 SER 155 HB2 -1.16 0.01 0.10 -0.04 3.95 2.87 2rm5A17 SER 155 HB3 -0.62 0.16 0.05 -0.04 3.93 3.48 2rm5A17 PRO 156 HA 0.07 0.10 0.29 -0.51 4.44 4.40 2rm5A17 PRO 156 HB2 0.10 0.15 0.09 -0.04 2.28 2.58 2rm5A17 PRO 156 HB3 0.27 -0.15 0.04 -0.04 2.02 2.14 2rm5A17 PRO 156 HG2 0.11 0.10 -0.06 -0.04 2.03 2.14 2rm5A17 PRO 156 HG3 0.19 -0.06 -0.11 -0.04 2.03 2.01 2rm5A17 PRO 156 HD2 -0.37 0.16 0.11 -0.04 3.68 3.54 2rm5A17 PRO 156 HD3 -0.33 0.33 -0.04 -0.04 3.65 3.58 2rm5A17 GLY 157 H -0.04 0.04 -0.63 -0.55 8.43 7.25 2rm5A17 GLY 157 HA2 0.02 0.30 0.46 -0.51 4.01 4.28 2rm5A17 GLY 157 HA3 0.04 -0.01 0.24 -0.51 4.01 3.76 2rm5A17 ALA 158 H -0.01 0.23 -0.87 -0.55 8.40 7.20 2rm5A17 ALA 158 HA 0.03 0.08 0.74 -0.75 4.34 4.44 2rm5A17 ALA 158 HB3 0.08 0.00 -0.10 -0.04 1.41 1.34 2rm5A17 SER 159 H 0.00 0.13 0.09 -0.55 8.46 8.13 2rm5A17 SER 159 HA -0.04 0.20 0.62 -0.75 4.49 4.52 2rm5A17 SER 159 HB2 -0.02 -0.06 0.05 -0.04 3.95 3.88 2rm5A17 SER 159 HB3 -0.03 -0.05 0.11 -0.04 3.93 3.92 2rm5A17 VAL 160 H -0.04 0.19 0.13 -0.55 8.24 7.97 2rm5A17 VAL 160 HA -0.07 0.15 0.28 -0.75 4.13 3.72 2rm5A17 VAL 160 HB -0.03 -0.04 0.13 -0.04 2.12 2.15 2rm5A17 VAL 160 HG13 0.00 0.03 -0.10 -0.04 0.97 0.87 2rm5A17 VAL 160 HG23 -0.03 0.02 0.09 -0.04 0.95 0.98 2rm5A17 LYS 161 H -0.04 0.12 -0.10 -0.55 8.42 7.85 2rm5A17 LYS 161 HA -0.05 0.11 0.28 -0.75 4.32 3.90 2rm5A17 LYS 161 HB2 -0.02 -0.00 0.08 -0.04 1.87 1.89 2rm5A17 LYS 161 HB3 -0.02 0.05 -0.07 -0.04 1.79 1.71 2rm5A17 LYS 161 HG2 -0.01 0.05 -0.01 -0.04 1.46 1.45 2rm5A17 LYS 161 HG3 -0.02 0.01 0.03 -0.04 1.46 1.43 2rm5A17 LYS 161 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.56 2rm5A17 LYS 161 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.64 2rm5A17 LYS 161 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.96 2rm5A17 LYS 161 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2rm5A17 ASP 162 H -0.04 0.03 -0.54 -0.55 8.40 7.30 2rm5A17 ASP 162 HA 0.01 0.11 0.44 -0.75 4.63 4.44 2rm5A17 ASP 162 HB2 0.00 0.09 0.06 -0.04 2.71 2.81 2rm5A17 ASP 162 HB3 0.08 0.05 0.01 -0.04 2.70 2.80 2rm5A17 ILE 163 H -0.18 0.37 -0.34 -0.55 8.25 7.55 2rm5A17 ILE 163 HA -1.10 0.13 0.67 -0.75 4.18 3.13 2rm5A17 ILE 163 HB -0.37 0.12 0.05 -0.04 1.89 1.65 2rm5A17 ILE 163 HG12 -1.21 -0.03 -0.15 -0.04 1.49 0.07 2rm5A17 ILE 163 HG13 -0.31 0.12 -0.21 -0.04 1.21 0.78 2rm5A17 ILE 163 HG23 -0.81 -0.01 -0.19 -0.04 0.93 -0.13 2rm5A17 ILE 163 HD13 -0.18 -0.01 -0.20 -0.04 0.88 0.45 2rm5A17 GLU 164 H -0.20 0.46 0.01 -0.55 8.60 8.32 2rm5A17 GLU 164 HA -0.33 0.02 0.29 -0.75 4.29 3.51 2rm5A17 GLU 164 HB2 -0.10 0.05 0.13 -0.04 2.09 2.13 2rm5A17 GLU 164 HB3 -0.16 0.01 0.00 -0.04 1.99 1.80 2rm5A17 GLU 164 HG2 -0.34 0.02 -0.03 -0.04 2.34 1.95 2rm5A17 GLU 164 HG3 -0.15 0.21 -0.06 -0.04 2.34 2.30 2rm5A17 GLU 165 H -0.07 0.40 -0.41 -0.55 8.60 7.97 2rm5A17 GLU 165 HA -0.04 0.03 0.31 -0.75 4.29 3.85 2rm5A17 GLU 165 HB2 0.01 0.00 0.03 -0.04 2.09 2.09 2rm5A17 GLU 165 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.01 2rm5A17 GLU 165 HG2 0.02 0.04 -0.11 -0.04 2.34 2.26 2rm5A17 GLU 165 HG3 0.08 0.02 -0.15 -0.04 2.34 2.26 2rm5A17 LYS 166 H 0.00 0.35 -0.51 -0.55 8.42 7.70 2rm5A17 LYS 166 HA 0.03 0.19 0.81 -0.75 4.32 4.60 2rm5A17 LYS 166 HB2 0.42 0.06 0.00 -0.04 1.87 2.32 2rm5A17 LYS 166 HB3 0.14 -0.01 0.03 -0.04 1.79 1.92 2rm5A17 LYS 166 HG2 0.17 -0.04 -0.14 -0.04 1.46 1.41 2rm5A17 LYS 166 HG3 0.12 -0.03 -0.04 -0.04 1.46 1.47 2rm5A17 LYS 166 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 2rm5A17 LYS 166 HD3 0.03 0.08 -0.17 -0.04 1.68 1.58 2rm5A17 LYS 166 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.87 2rm5A17 LYS 166 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2rm5A17 LEU 167 H -0.12 0.14 -0.22 -0.55 8.37 7.62 2rm5A17 LEU 167 HA -0.10 0.12 0.40 -0.75 4.35 4.02 2rm5A17 LEU 167 HB2 -0.30 0.02 -0.18 -0.04 1.64 1.13 2rm5A17 LEU 167 HB3 -0.38 -0.10 -0.02 -0.04 1.64 1.10 2rm5A17 LEU 167 HG -0.59 0.02 -0.32 -0.04 1.64 0.71 2rm5A17 LEU 167 HD13 -0.17 0.01 -0.17 -0.04 0.93 0.55 2rm5A17 LEU 167 HD23 -1.02 -0.02 -0.20 -0.04 0.89 -0.38 2rm5A17 ILE 168 H -0.19 0.75 0.16 -0.55 8.25 8.41 2rm5A17 ILE 168 HA -0.26 0.00 0.27 -0.75 4.18 3.44 2rm5A17 ILE 168 HB -0.09 0.10 0.09 -0.04 1.89 1.95 2rm5A17 ILE 168 HG12 -0.24 -0.03 0.02 -0.04 1.49 1.20 2rm5A17 ILE 168 HG13 -0.23 0.06 0.11 -0.04 1.21 1.11 2rm5A17 ILE 168 HG23 -0.03 -0.01 -0.14 -0.04 0.93 0.71 2rm5A17 ILE 168 HD13 -0.03 -0.02 -0.07 -0.04 0.88 0.73 2rm5A17 PRO 169 HA -0.01 0.03 0.36 -0.51 4.44 4.31 2rm5A17 PRO 169 HB2 -0.01 0.09 -0.09 -0.04 2.28 2.24 2rm5A17 PRO 169 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 2rm5A17 PRO 169 HG2 -0.01 0.11 -0.02 -0.04 2.03 2.07 2rm5A17 PRO 169 HG3 -0.02 -0.01 0.02 -0.04 2.03 1.98 2rm5A17 PRO 169 HD2 -0.05 0.10 -0.55 -0.04 3.68 3.14 2rm5A17 PRO 169 HD3 -0.06 0.07 0.01 -0.04 3.65 3.63 2rm5A17 LEU 170 H -0.04 0.24 -0.62 -0.55 8.37 7.41 2rm5A17 LEU 170 HA 0.02 0.10 0.15 -0.75 4.35 3.87 2rm5A17 LEU 170 HB2 -0.00 0.15 0.06 -0.04 1.64 1.81 2rm5A17 LEU 170 HB3 0.05 -0.18 0.00 -0.04 1.64 1.47 2rm5A17 LEU 170 HG 0.00 0.19 0.03 -0.04 1.64 1.83 2rm5A17 LEU 170 HD13 0.05 -0.05 -0.05 -0.04 0.93 0.84 2rm5A17 LEU 170 HD23 0.03 -0.03 -0.04 -0.04 0.89 0.81 2rm5A17 LEU 171 H -0.07 0.45 -0.07 -0.55 8.37 8.13 2rm5A17 LEU 171 HA 0.05 0.12 0.43 -0.75 4.35 4.20 2rm5A17 LEU 171 HB2 -0.04 -0.01 0.09 -0.04 1.64 1.65 2rm5A17 LEU 171 HB3 0.03 0.01 -0.04 -0.04 1.64 1.60 2rm5A17 LEU 171 HG -0.24 0.34 -0.12 -0.04 1.64 1.59 2rm5A17 LEU 171 HD13 -0.60 -0.06 -0.11 -0.04 0.93 0.12 2rm5A17 LEU 171 HD23 -0.29 -0.01 -0.16 -0.04 0.89 0.39 2rm5A17 GLY 172 H -0.00 0.33 -0.10 -0.55 8.43 8.11 2rm5A17 GLY 172 HA2 0.03 -0.00 0.50 -0.51 4.01 4.02 2rm5A17 GLY 172 HA3 0.01 -0.03 0.26 -0.51 4.01 3.74 2rm5A17 SER 173 H 0.02 0.51 -0.17 -0.55 8.46 8.28 2rm5A17 SER 173 HA 0.04 0.07 0.25 -0.75 4.49 4.10 2rm5A17 SER 173 HB2 0.02 0.34 0.17 -0.04 3.95 4.45 2rm5A17 SER 173 HB3 0.02 -0.03 -0.14 -0.04 3.93 3.74 2rm5A17 ALA 174 H 0.05 0.05 0.19 -0.55 8.40 8.14 2rm5A17 ALA 174 HA 0.03 0.26 0.83 -0.75 4.34 4.71 2rm5A17 ALA 174 HB3 0.06 -0.01 0.18 -0.04 1.41 1.60 2rm5A17 ARG 175 H 0.04 -0.16 0.11 -0.55 8.46 7.90 2rm5A17 ARG 175 HA 0.03 0.16 0.43 -0.75 4.34 4.20 2rm5A17 ARG 175 HB2 0.03 0.03 0.04 -0.04 1.90 1.96 2rm5A17 ARG 175 HB3 0.04 0.18 -0.13 -0.04 1.80 1.84 2rm5A17 ARG 175 HG2 0.06 -0.22 -0.10 -0.04 1.67 1.37 2rm5A17 ARG 175 HG3 0.04 0.09 -0.20 -0.04 1.67 1.56 2rm5A17 ARG 175 HD2 0.05 0.02 -0.10 -0.04 3.22 3.15 2rm5A17 ARG 175 HD3 0.07 -0.03 -0.09 -0.04 3.22 3.13 2rm5A17 LEU 176 H 0.04 -0.01 0.09 -0.55 8.37 7.94 2rm5A17 LEU 176 HA 0.03 0.24 0.34 -0.75 4.35 4.20 2rm5A17 LEU 176 HB2 0.03 0.10 -0.13 -0.04 1.64 1.59 2rm5A17 LEU 176 HB3 0.03 -0.03 -0.00 -0.04 1.64 1.60 2rm5A17 LEU 176 HG 0.02 0.05 0.07 -0.04 1.64 1.74 2rm5A17 LEU 176 HD13 0.01 0.01 0.07 -0.04 0.93 0.99 2rm5A17 LEU 176 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86