============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 11 0.840 39.900 5.997 1.323 -99.200 -91.000 PHE 105 1.000 51.332 16.420 19.365 -99.200 -91.000 PHE 141 1.000 62.518 25.608 37.011 -99.200 -91.000 HIS 162 0.900 58.165 1.756 25.169 -99.200 -91.000 PHE 175 1.000 65.887 30.005 37.531 -99.200 -91.000 PHE 187 1.000 58.122 24.497 39.553 -99.200 -91.000 PHE 215 1.000 48.790 13.313 10.409 -99.200 -91.000 HIS 267 0.900 52.243 27.191 14.526 -99.200 -91.000 TRP 298 1.040 57.493 26.262 5.396 -99.200 -91.000 TRP6 298 1.020 56.270 28.195 4.790 -99.200 -91.000 PHE 325 1.000 68.994 10.951 26.800 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1w5aA1 LEU 22 HA 0.00 -0.05 0.17 -0.75 4.35 3.72 1w5aA1 LEU 22 HB2 0.00 0.04 -0.01 -0.04 1.64 1.64 1w5aA1 LEU 22 HB3 0.00 -0.24 0.12 -0.04 1.64 1.48 1w5aA1 LEU 22 HG 0.00 0.01 -0.04 -0.04 1.64 1.58 1w5aA1 LEU 22 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1w5aA1 LEU 22 HD23 0.00 0.02 0.02 -0.04 0.89 0.88 1w5aA1 SER 23 H 0.00 -0.03 0.14 -0.55 8.46 8.02 1w5aA1 SER 23 HA 0.00 0.34 0.89 -0.75 4.49 4.97 1w5aA1 SER 23 HB2 0.00 0.06 0.19 -0.04 3.95 4.15 1w5aA1 SER 23 HB3 0.00 0.09 0.03 -0.04 3.93 4.01 1w5aA1 PRO 24 HA 0.01 0.13 0.42 -0.51 4.44 4.48 1w5aA1 PRO 24 HB2 0.01 -0.04 0.13 -0.04 2.28 2.33 1w5aA1 PRO 24 HB3 0.01 0.08 0.08 -0.04 2.02 2.15 1w5aA1 PRO 24 HG2 0.00 0.07 0.10 -0.04 2.03 2.16 1w5aA1 PRO 24 HG3 0.00 0.10 0.09 -0.04 2.03 2.18 1w5aA1 PRO 24 HD2 0.00 0.07 0.23 -0.04 3.68 3.94 1w5aA1 PRO 24 HD3 0.00 0.21 0.23 -0.04 3.65 4.06 1w5aA1 GLU 25 H 0.00 0.12 -0.07 -0.55 8.60 8.11 1w5aA1 GLU 25 HA 0.01 0.12 0.41 -0.75 4.29 4.08 1w5aA1 GLU 25 HB2 0.00 -0.08 0.12 -0.04 2.09 2.09 1w5aA1 GLU 25 HB3 0.00 0.06 -0.04 -0.04 1.99 1.97 1w5aA1 GLU 25 HG2 0.00 0.05 0.04 -0.04 2.34 2.40 1w5aA1 GLU 25 HG3 0.00 -0.02 0.06 -0.04 2.34 2.33 1w5aA1 ASP 26 H 0.00 0.00 -0.17 -0.55 8.40 7.69 1w5aA1 ASP 26 HA 0.00 0.07 0.40 -0.75 4.63 4.35 1w5aA1 ASP 26 HB2 0.00 -0.21 0.21 -0.04 2.71 2.68 1w5aA1 ASP 26 HB3 0.00 0.10 0.04 -0.04 2.70 2.80 1w5aA1 LYS 27 H 0.01 0.61 -0.01 -0.55 8.42 8.48 1w5aA1 LYS 27 HA 0.01 -0.01 0.31 -0.75 4.32 3.87 1w5aA1 LYS 27 HB2 0.01 0.08 0.03 -0.04 1.87 1.95 1w5aA1 LYS 27 HB3 0.01 -0.02 -0.03 -0.04 1.79 1.71 1w5aA1 LYS 27 HG2 0.01 -0.03 -0.03 -0.04 1.46 1.37 1w5aA1 LYS 27 HG3 0.01 0.05 -0.18 -0.04 1.46 1.30 1w5aA1 LYS 27 HD2 0.01 -0.05 -0.20 -0.04 1.69 1.41 1w5aA1 LYS 27 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.54 1w5aA1 LYS 27 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.89 1w5aA1 LYS 27 HE3 0.00 0.27 -0.19 -0.04 2.99 3.03 1w5aA1 GLU 28 H 0.02 0.38 -0.50 -0.55 8.60 7.95 1w5aA1 GLU 28 HA 0.04 0.00 0.45 -0.75 4.29 4.02 1w5aA1 GLU 28 HB2 0.03 0.20 0.26 -0.04 2.09 2.55 1w5aA1 GLU 28 HB3 0.06 -0.06 0.04 -0.04 1.99 1.98 1w5aA1 GLU 28 HG2 0.03 -0.07 0.05 -0.04 2.34 2.31 1w5aA1 GLU 28 HG3 0.02 0.29 0.14 -0.04 2.34 2.75 1w5aA1 LEU 29 H 0.03 0.52 0.15 -0.55 8.37 8.52 1w5aA1 LEU 29 HA 0.07 -0.02 0.42 -0.75 4.35 4.06 1w5aA1 LEU 29 HB2 0.01 0.08 0.25 -0.04 1.64 1.94 1w5aA1 LEU 29 HB3 -0.01 -0.04 0.03 -0.04 1.64 1.58 1w5aA1 LEU 29 HG 0.00 0.20 0.10 -0.04 1.64 1.90 1w5aA1 LEU 29 HD13 -0.02 -0.04 -0.03 -0.04 0.93 0.80 1w5aA1 LEU 29 HD23 -0.06 -0.01 0.03 -0.04 0.89 0.80 1w5aA1 LEU 30 H 0.03 0.59 -0.10 -0.55 8.37 8.34 1w5aA1 LEU 30 HA 0.03 -0.00 0.37 -0.75 4.35 4.00 1w5aA1 LEU 30 HB2 0.01 -0.06 0.02 -0.04 1.64 1.57 1w5aA1 LEU 30 HB3 0.02 0.12 0.08 -0.04 1.64 1.81 1w5aA1 LEU 30 HG 0.01 -0.03 -0.03 -0.04 1.64 1.55 1w5aA1 LEU 30 HD13 0.01 0.01 -0.32 -0.04 0.93 0.59 1w5aA1 LEU 30 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1w5aA1 GLU 31 H 0.04 0.53 -0.19 -0.55 8.60 8.44 1w5aA1 GLU 31 HA 0.02 -0.02 0.43 -0.75 4.29 3.97 1w5aA1 GLU 31 HB2 0.02 0.04 0.19 -0.04 2.09 2.30 1w5aA1 GLU 31 HB3 0.04 0.20 0.21 -0.04 1.99 2.40 1w5aA1 GLU 31 HG2 -0.01 -0.03 -0.03 -0.04 2.34 2.23 1w5aA1 GLU 31 HG3 0.00 -0.04 0.08 -0.04 2.34 2.33 1w5aA1 TYR 32 H 0.16 0.45 -0.20 -0.55 8.29 8.15 1w5aA1 TYR 32 HA -0.00 -0.04 0.46 -0.75 4.56 4.23 1w5aA1 TYR 32 HB2 0.00 -0.00 0.15 -0.04 3.06 3.16 1w5aA1 TYR 32 HB3 0.00 0.12 0.21 -0.04 2.98 3.27 1w5aA1 TYR 32 HD2 0.00 0.01 -0.15 -0.04 7.15 6.98 1w5aA1 TYR 32 HE2 0.01 -0.01 -0.00 -0.04 6.85 6.80 1w5aA1 LEU 33 H 0.15 0.57 0.03 -0.55 8.37 8.57 1w5aA1 LEU 33 HA 0.12 -0.06 0.32 -0.75 4.35 3.98 1w5aA1 LEU 33 HB2 0.05 0.15 0.17 -0.04 1.64 1.97 1w5aA1 LEU 33 HB3 0.03 -0.02 -0.01 -0.04 1.64 1.60 1w5aA1 LEU 33 HG 0.03 0.00 0.00 -0.04 1.64 1.63 1w5aA1 LEU 33 HD13 0.01 -0.04 -0.04 -0.04 0.93 0.82 1w5aA1 LEU 33 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.84 1w5aA1 GLN 34 H 0.05 0.29 -0.51 -0.55 8.47 7.76 1w5aA1 GLN 34 HA 0.01 -0.05 0.40 -0.75 4.36 3.97 1w5aA1 GLN 34 HB2 0.01 -0.11 0.12 -0.04 2.15 2.13 1w5aA1 GLN 34 HB3 0.01 0.43 0.32 -0.04 2.02 2.73 1w5aA1 GLN 34 HG2 -0.01 -0.11 0.03 -0.04 2.40 2.27 1w5aA1 GLN 34 HG3 -0.01 0.05 -0.25 -0.04 2.39 2.14 1w5aA1 GLN 34 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.87 1w5aA1 GLN 34 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.57 1w5aA1 GLN 35 H -0.02 0.31 0.06 -0.55 8.47 8.28 1w5aA1 GLN 35 HA -0.03 -0.06 0.43 -0.75 4.36 3.95 1w5aA1 GLN 35 HB2 -0.08 -0.08 0.16 -0.04 2.15 2.11 1w5aA1 GLN 35 HB3 -0.13 0.07 0.25 -0.04 2.02 2.17 1w5aA1 GLN 35 HG2 -0.07 0.04 -0.27 -0.04 2.40 2.06 1w5aA1 GLN 35 HG3 -0.06 -0.04 0.00 -0.04 2.39 2.25 1w5aA1 GLN 35 HE21 -0.13 -0.05 -0.00 -0.04 6.97 6.75 1w5aA1 GLN 35 HE22 -0.08 0.02 -0.03 -0.04 7.69 7.56 1w5aA1 THR 36 H 0.03 0.35 0.01 -0.55 8.28 8.12 1w5aA1 THR 36 HA 0.03 -0.01 0.45 -0.75 4.39 4.10 1w5aA1 THR 36 HB 0.15 -0.08 0.10 -0.04 4.32 4.45 1w5aA1 THR 36 HG23 0.18 0.12 -0.08 -0.04 1.22 1.40 1w5aA1 LYS 37 H 0.01 0.14 0.20 -0.55 8.42 8.22 1w5aA1 LYS 37 HA -0.02 0.08 0.38 -0.75 4.32 4.01 1w5aA1 LYS 37 HB2 -0.02 0.11 -0.32 -0.04 1.87 1.60 1w5aA1 LYS 37 HB3 -0.06 -0.40 0.18 -0.04 1.79 1.47 1w5aA1 LYS 37 HG2 -0.01 0.39 0.33 -0.04 1.46 2.12 1w5aA1 LYS 37 HG3 -0.02 0.02 0.06 -0.04 1.46 1.48 1w5aA1 LYS 37 HD2 -0.03 -0.02 0.06 -0.04 1.69 1.66 1w5aA1 LYS 37 HD3 -0.05 -0.11 0.04 -0.04 1.68 1.52 1w5aA1 LYS 37 HE2 -0.05 -0.03 0.03 -0.04 2.99 2.90 1w5aA1 LYS 37 HE3 -0.06 -0.01 0.06 -0.04 2.99 2.93 1w5aA1 ALA 38 H -0.11 0.21 0.01 -0.55 8.40 7.97 1w5aA1 ALA 38 HA -0.43 0.13 0.67 -0.75 4.34 3.95 1w5aA1 ALA 38 HB3 -0.37 0.02 0.07 -0.04 1.41 1.09 1w5aA1 LYS 39 H -0.09 0.18 0.04 -0.55 8.42 7.99 1w5aA1 LYS 39 HA -0.05 0.08 0.61 -0.75 4.32 4.21 1w5aA1 LYS 39 HB2 -0.02 0.00 0.33 -0.04 1.87 2.14 1w5aA1 LYS 39 HB3 -0.01 0.06 0.05 -0.04 1.79 1.85 1w5aA1 LYS 39 HG2 -0.03 -0.09 0.07 -0.04 1.46 1.37 1w5aA1 LYS 39 HG3 -0.02 0.16 0.07 -0.04 1.46 1.63 1w5aA1 LYS 39 HD2 -0.02 0.02 0.02 -0.04 1.69 1.66 1w5aA1 LYS 39 HD3 -0.04 -0.05 -0.00 -0.04 1.68 1.55 1w5aA1 LYS 39 HE2 -0.02 -0.04 0.00 -0.04 2.99 2.88 1w5aA1 LYS 39 HE3 -0.02 0.04 0.01 -0.04 2.99 2.97 1w5aA1 ILE 40 H -0.03 0.28 0.36 -0.55 8.25 8.31 1w5aA1 ILE 40 HA 0.07 0.26 1.10 -0.75 4.18 4.86 1w5aA1 ILE 40 HB -0.01 0.20 0.27 -0.04 1.89 2.31 1w5aA1 ILE 40 HG12 0.08 -0.05 -0.14 -0.04 1.49 1.34 1w5aA1 ILE 40 HG13 -0.09 0.16 -0.25 -0.04 1.21 1.00 1w5aA1 ILE 40 HG23 0.12 -0.04 -0.20 -0.04 0.93 0.77 1w5aA1 ILE 40 HD13 0.04 -0.00 -0.06 -0.04 0.88 0.81 1w5aA1 THR 41 H 0.12 0.61 0.36 -0.55 8.28 8.83 1w5aA1 THR 41 HA 0.04 0.18 1.10 -0.75 4.39 4.95 1w5aA1 THR 41 HB 0.06 -0.01 0.09 -0.04 4.32 4.42 1w5aA1 THR 41 HG23 0.03 -0.01 -0.26 -0.04 1.22 0.93 1w5aA1 VAL 42 H 0.03 0.81 0.33 -0.55 8.24 8.86 1w5aA1 VAL 42 HA 0.15 0.15 1.08 -0.75 4.13 4.76 1w5aA1 VAL 42 HB -0.01 -0.03 0.12 -0.04 2.12 2.16 1w5aA1 VAL 42 HG13 0.03 -0.03 -0.19 -0.04 0.97 0.74 1w5aA1 VAL 42 HG23 -0.13 0.00 -0.16 -0.04 0.95 0.62 1w5aA1 VAL 43 H 0.09 1.06 0.42 -0.55 8.24 9.27 1w5aA1 VAL 43 HA 0.03 0.29 1.18 -0.75 4.13 4.87 1w5aA1 VAL 43 HB 0.04 -0.04 0.09 -0.04 2.12 2.17 1w5aA1 VAL 43 HG13 0.02 -0.03 -0.27 -0.04 0.97 0.65 1w5aA1 VAL 43 HG23 0.04 0.02 -0.25 -0.04 0.95 0.71 1w5aA1 GLY 44 H 0.02 0.65 0.37 -0.55 8.43 8.92 1w5aA1 GLY 44 HA2 0.02 0.36 1.09 -0.51 4.01 4.97 1w5aA1 GLY 44 HA3 0.01 0.09 0.26 -0.51 4.01 3.87 1w5aA1 CYS 45 H 0.01 0.52 0.37 -0.55 8.50 8.86 1w5aA1 CYS 45 HA 0.00 0.34 1.03 -0.75 4.58 5.20 1w5aA1 CYS 45 HB2 0.01 -0.10 0.04 -0.04 2.97 2.88 1w5aA1 CYS 45 HB3 0.00 -0.08 -0.08 -0.04 2.97 2.78 1w5aA1 GLY 46 H -0.00 0.45 0.28 -0.55 8.43 8.61 1w5aA1 GLY 46 HA2 -0.01 -0.08 0.46 -0.51 4.01 3.87 1w5aA1 GLY 46 HA3 -0.01 -0.07 0.64 -0.51 4.01 4.06 1w5aA1 GLY 47 H -0.02 0.03 0.22 -0.55 8.43 8.11 1w5aA1 GLY 47 HA2 -0.02 0.17 0.38 -0.51 4.01 4.03 1w5aA1 GLY 47 HA3 -0.04 0.08 0.37 -0.51 4.01 3.91 1w5aA1 ALA 48 H -0.04 0.03 0.05 -0.55 8.40 7.89 1w5aA1 ALA 48 HA -0.04 0.14 0.36 -0.75 4.34 4.05 1w5aA1 ALA 48 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.40 1w5aA1 GLY 49 H -0.01 0.03 -0.29 -0.55 8.43 7.61 1w5aA1 GLY 49 HA2 0.01 0.07 0.24 -0.51 4.01 3.82 1w5aA1 GLY 49 HA3 0.00 0.16 0.22 -0.51 4.01 3.88 1w5aA1 ASN 50 H -0.01 0.63 -0.30 -0.55 8.53 8.30 1w5aA1 ASN 50 HA -0.00 0.05 0.38 -0.75 4.76 4.44 1w5aA1 ASN 50 HB2 -0.01 -0.02 0.07 -0.04 2.88 2.87 1w5aA1 ASN 50 HB3 -0.01 0.04 -0.13 -0.04 2.79 2.65 1w5aA1 ASN 50 HD21 -0.00 0.01 -0.16 -0.04 7.03 6.84 1w5aA1 ASN 50 HD22 -0.00 0.01 -0.16 -0.04 7.74 7.55 1w5aA1 ASN 51 H -0.01 0.69 -0.08 -0.55 8.53 8.58 1w5aA1 ASN 51 HA -0.01 0.04 0.40 -0.75 4.76 4.44 1w5aA1 ASN 51 HB2 -0.02 -0.06 0.05 -0.04 2.88 2.82 1w5aA1 ASN 51 HB3 -0.01 0.05 0.11 -0.04 2.79 2.89 1w5aA1 ASN 51 HD21 0.02 0.01 -0.06 -0.04 7.03 6.95 1w5aA1 ASN 51 HD22 0.01 -0.03 -0.08 -0.04 7.74 7.60 1w5aA1 THR 52 H -0.00 0.42 -0.35 -0.55 8.28 7.80 1w5aA1 THR 52 HA 0.00 0.03 0.41 -0.75 4.39 4.08 1w5aA1 THR 52 HB 0.01 0.17 0.08 -0.04 4.32 4.53 1w5aA1 THR 52 HG23 0.00 -0.01 -0.19 -0.04 1.22 0.99 1w5aA1 ILE 53 H 0.00 0.45 -0.09 -0.55 8.25 8.06 1w5aA1 ILE 53 HA -0.00 0.01 0.35 -0.75 4.18 3.78 1w5aA1 ILE 53 HB -0.00 0.09 0.16 -0.04 1.89 2.10 1w5aA1 ILE 53 HG12 0.01 0.16 0.10 -0.04 1.49 1.71 1w5aA1 ILE 53 HG13 0.01 -0.02 0.00 -0.04 1.21 1.16 1w5aA1 ILE 53 HG23 -0.00 0.05 -0.18 -0.04 0.93 0.76 1w5aA1 ILE 53 HD13 0.01 -0.04 -0.11 -0.04 0.88 0.70 1w5aA1 THR 54 H -0.00 0.49 -0.15 -0.55 8.28 8.07 1w5aA1 THR 54 HA -0.00 0.23 0.52 -0.75 4.39 4.38 1w5aA1 THR 54 HB -0.00 0.13 0.16 -0.04 4.32 4.56 1w5aA1 THR 54 HG23 -0.00 -0.00 -0.05 -0.04 1.22 1.12 1w5aA1 ARG 55 H -0.00 0.39 -0.19 -0.55 8.46 8.11 1w5aA1 ARG 55 HA -0.00 -0.00 0.42 -0.75 4.34 4.00 1w5aA1 ARG 55 HB2 -0.00 0.15 0.18 -0.04 1.90 2.19 1w5aA1 ARG 55 HB3 -0.00 -0.01 -0.08 -0.04 1.80 1.66 1w5aA1 ARG 55 HG2 0.00 -0.03 0.03 -0.04 1.67 1.63 1w5aA1 ARG 55 HG3 0.00 -0.02 0.01 -0.04 1.67 1.63 1w5aA1 ARG 55 HD2 -0.00 0.02 -0.05 -0.04 3.22 3.15 1w5aA1 ARG 55 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 1w5aA1 LEU 56 H -0.01 0.51 -0.12 -0.55 8.37 8.20 1w5aA1 LEU 56 HA -0.02 0.01 0.33 -0.75 4.35 3.92 1w5aA1 LEU 56 HB2 -0.02 0.12 0.13 -0.04 1.64 1.84 1w5aA1 LEU 56 HB3 -0.03 -0.05 -0.01 -0.04 1.64 1.51 1w5aA1 LEU 56 HG -0.01 0.27 0.03 -0.04 1.64 1.88 1w5aA1 LEU 56 HD13 -0.03 -0.03 -0.15 -0.04 0.93 0.68 1w5aA1 LEU 56 HD23 -0.03 -0.03 -0.05 -0.04 0.89 0.75 1w5aA1 LYS 57 H -0.01 0.69 -0.12 -0.55 8.42 8.43 1w5aA1 LYS 57 HA -0.01 0.00 0.44 -0.75 4.32 4.00 1w5aA1 LYS 57 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.87 1w5aA1 LYS 57 HB3 -0.01 0.12 0.12 -0.04 1.79 1.99 1w5aA1 LYS 57 HG2 -0.01 -0.10 -0.35 -0.04 1.46 0.97 1w5aA1 LYS 57 HG3 -0.01 0.02 -0.27 -0.04 1.46 1.16 1w5aA1 LYS 57 HD2 -0.01 0.04 0.09 -0.04 1.69 1.77 1w5aA1 LYS 57 HD3 -0.01 -0.15 -0.01 -0.04 1.68 1.48 1w5aA1 LYS 57 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 1w5aA1 LYS 57 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1w5aA1 MET 58 H -0.01 0.70 0.04 -0.55 8.47 8.65 1w5aA1 MET 58 HA -0.01 0.02 0.41 -0.75 4.52 4.19 1w5aA1 MET 58 HB2 -0.00 0.01 0.15 -0.04 2.15 2.26 1w5aA1 MET 58 HB3 -0.00 -0.06 -0.00 -0.04 2.03 1.93 1w5aA1 MET 58 HG2 -0.00 -0.05 0.02 -0.04 2.63 2.56 1w5aA1 MET 58 HG3 -0.00 0.21 0.12 -0.04 2.56 2.84 1w5aA1 MET 58 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.03 1w5aA1 GLU 59 H -0.01 0.67 -0.08 -0.55 8.60 8.64 1w5aA1 GLU 59 HA -0.01 0.03 0.55 -0.75 4.29 4.10 1w5aA1 GLU 59 HB2 -0.01 0.16 0.02 -0.04 2.09 2.21 1w5aA1 GLU 59 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.92 1w5aA1 GLU 59 HG2 -0.01 -0.03 0.00 -0.04 2.34 2.26 1w5aA1 GLU 59 HG3 -0.01 -0.04 -0.02 -0.04 2.34 2.23 1w5aA1 GLY 60 H -0.01 0.12 -0.96 -0.55 8.43 7.04 1w5aA1 GLY 60 HA2 -0.01 0.06 0.38 -0.51 4.01 3.93 1w5aA1 GLY 60 HA3 -0.01 -0.06 0.26 -0.51 4.01 3.69 1w5aA1 ILE 61 H -0.02 0.27 0.09 -0.55 8.25 8.04 1w5aA1 ILE 61 HA -0.03 0.00 0.42 -0.75 4.18 3.83 1w5aA1 ILE 61 HB -0.04 -0.06 0.03 -0.04 1.89 1.78 1w5aA1 ILE 61 HG12 -0.06 0.17 -0.28 -0.04 1.49 1.27 1w5aA1 ILE 61 HG13 -0.05 -0.06 0.02 -0.04 1.21 1.07 1w5aA1 ILE 61 HG23 -0.04 0.01 -0.13 -0.04 0.93 0.73 1w5aA1 ILE 61 HD13 -0.12 -0.03 -0.14 -0.04 0.88 0.55 1w5aA1 GLU 62 H -0.02 0.06 0.11 -0.55 8.60 8.20 1w5aA1 GLU 62 HA -0.02 0.09 0.54 -0.75 4.29 4.15 1w5aA1 GLU 62 HB2 -0.01 0.01 0.11 -0.04 2.09 2.16 1w5aA1 GLU 62 HB3 -0.02 -0.02 -0.06 -0.04 1.99 1.85 1w5aA1 GLU 62 HG2 -0.02 0.09 -0.09 -0.04 2.34 2.28 1w5aA1 GLU 62 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.32 1w5aA1 GLY 63 H -0.02 0.11 0.16 -0.55 8.43 8.13 1w5aA1 GLY 63 HA2 -0.03 -0.01 0.34 -0.51 4.01 3.81 1w5aA1 GLY 63 HA3 -0.04 0.06 0.37 -0.51 4.01 3.90 1w5aA1 ALA 64 H -0.03 0.22 -0.25 -0.55 8.40 7.79 1w5aA1 ALA 64 HA -0.02 0.27 0.82 -0.75 4.34 4.65 1w5aA1 ALA 64 HB3 -0.06 -0.01 -0.25 -0.04 1.41 1.05 1w5aA1 LYS 65 H -0.00 0.66 0.39 -0.55 8.42 8.92 1w5aA1 LYS 65 HA -0.01 0.06 0.72 -0.75 4.32 4.34 1w5aA1 LYS 65 HB2 -0.00 0.02 0.08 -0.04 1.87 1.93 1w5aA1 LYS 65 HB3 0.01 0.04 0.16 -0.04 1.79 1.96 1w5aA1 LYS 65 HG2 0.00 -0.01 -0.25 -0.04 1.46 1.16 1w5aA1 LYS 65 HG3 -0.00 -0.05 0.04 -0.04 1.46 1.41 1w5aA1 LYS 65 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 1w5aA1 LYS 65 HD3 0.01 0.04 -0.07 -0.04 1.68 1.62 1w5aA1 LYS 65 HE2 0.00 -0.08 -0.12 -0.04 2.99 2.76 1w5aA1 LYS 65 HE3 0.00 -0.06 -0.06 -0.04 2.99 2.83 1w5aA1 THR 66 H -0.00 0.10 0.26 -0.55 8.28 8.09 1w5aA1 THR 66 HA 0.00 0.35 1.17 -0.75 4.39 5.15 1w5aA1 THR 66 HB -0.00 0.00 0.07 -0.04 4.32 4.36 1w5aA1 THR 66 HG23 -0.02 0.04 -0.12 -0.04 1.22 1.08 1w5aA1 VAL 67 H 0.01 0.71 0.39 -0.55 8.24 8.81 1w5aA1 VAL 67 HA 0.01 0.25 0.99 -0.75 4.13 4.62 1w5aA1 VAL 67 HB 0.02 -0.02 -0.00 -0.04 2.12 2.07 1w5aA1 VAL 67 HG13 0.01 -0.03 -0.32 -0.04 0.97 0.59 1w5aA1 VAL 67 HG23 0.01 0.02 -0.33 -0.04 0.95 0.61 1w5aA1 ALA 68 H 0.00 0.68 0.32 -0.55 8.40 8.85 1w5aA1 ALA 68 HA 0.01 0.23 1.05 -0.75 4.34 4.87 1w5aA1 ALA 68 HB3 -0.00 -0.01 -0.01 -0.04 1.41 1.35 1w5aA1 ILE 69 H 0.00 0.65 0.35 -0.55 8.25 8.70 1w5aA1 ILE 69 HA -0.00 0.27 1.04 -0.75 4.18 4.74 1w5aA1 ILE 69 HB -0.00 0.01 0.04 -0.04 1.89 1.90 1w5aA1 ILE 69 HG12 0.00 0.15 -0.08 -0.04 1.49 1.53 1w5aA1 ILE 69 HG13 0.00 -0.26 -0.16 -0.04 1.21 0.74 1w5aA1 ILE 69 HG23 0.00 0.03 -0.32 -0.04 0.93 0.60 1w5aA1 ILE 69 HD13 0.00 0.01 -0.17 -0.04 0.88 0.67 1w5aA1 ASN 70 H -0.00 0.62 0.30 -0.55 8.53 8.90 1w5aA1 ASN 70 HA -0.00 -0.10 0.53 -0.75 4.76 4.43 1w5aA1 ASN 70 HB2 -0.00 0.19 -0.51 -0.04 2.88 2.52 1w5aA1 ASN 70 HB3 -0.00 0.16 -0.22 -0.04 2.79 2.68 1w5aA1 ASN 70 HD21 -0.01 -0.17 -0.05 -0.04 7.03 6.76 1w5aA1 ASN 70 HD22 -0.01 0.24 -0.27 -0.04 7.74 7.66 1w5aA1 THR 71 H -0.00 -0.10 0.14 -0.55 8.28 7.76 1w5aA1 THR 71 HA -0.00 0.49 0.74 -0.75 4.39 4.86 1w5aA1 THR 71 HB -0.00 0.39 -0.03 -0.04 4.32 4.63 1w5aA1 THR 71 HG23 -0.00 0.04 -0.14 -0.04 1.22 1.07 1w5aA1 ASP 72 H -0.01 -0.17 -0.04 -0.55 8.40 7.63 1w5aA1 ASP 72 HA -0.00 0.28 0.24 -0.75 4.63 4.39 1w5aA1 ASP 72 HB2 -0.01 -0.12 0.12 -0.04 2.71 2.66 1w5aA1 ASP 72 HB3 -0.01 -0.04 0.16 -0.04 2.70 2.78 1w5aA1 ALA 73 H -0.00 0.76 0.24 -0.55 8.40 8.85 1w5aA1 ALA 73 HA -0.00 0.05 0.27 -0.75 4.34 3.90 1w5aA1 ALA 73 HB3 -0.00 0.04 0.10 -0.04 1.41 1.51 1w5aA1 GLN 74 H -0.00 0.13 -0.14 -0.55 8.47 7.91 1w5aA1 GLN 74 HA -0.00 0.16 0.40 -0.75 4.36 4.16 1w5aA1 GLN 74 HB2 -0.01 -0.08 0.11 -0.04 2.15 2.13 1w5aA1 GLN 74 HB3 -0.01 0.04 -0.08 -0.04 2.02 1.92 1w5aA1 GLN 74 HG2 -0.00 0.03 0.03 -0.04 2.40 2.41 1w5aA1 GLN 74 HG3 -0.00 0.01 0.02 -0.04 2.39 2.38 1w5aA1 GLN 74 HE21 -0.00 0.04 -0.01 -0.04 6.97 6.96 1w5aA1 GLN 74 HE22 -0.00 0.00 -0.00 -0.04 7.69 7.65 1w5aA1 GLN 75 H -0.01 0.01 -0.25 -0.55 8.47 7.67 1w5aA1 GLN 75 HA -0.01 0.13 0.34 -0.75 4.36 4.06 1w5aA1 GLN 75 HB2 -0.01 0.01 0.02 -0.04 2.15 2.13 1w5aA1 GLN 75 HB3 -0.01 0.03 -0.06 -0.04 2.02 1.94 1w5aA1 GLN 75 HG2 -0.02 0.11 0.00 -0.04 2.40 2.46 1w5aA1 GLN 75 HG3 -0.01 -0.07 0.04 -0.04 2.39 2.32 1w5aA1 GLN 75 HE21 -0.04 -0.14 0.08 -0.04 6.97 6.83 1w5aA1 GLN 75 HE22 -0.03 0.15 0.02 -0.04 7.69 7.79 1w5aA1 LEU 76 H -0.01 0.34 -0.31 -0.55 8.37 7.84 1w5aA1 LEU 76 HA -0.00 0.03 0.26 -0.75 4.35 3.87 1w5aA1 LEU 76 HB2 -0.00 -0.08 -0.13 -0.04 1.64 1.38 1w5aA1 LEU 76 HB3 -0.00 0.11 -0.06 -0.04 1.64 1.64 1w5aA1 LEU 76 HG -0.00 0.10 -0.23 -0.04 1.64 1.47 1w5aA1 LEU 76 HD13 -0.00 -0.00 -0.26 -0.04 0.93 0.63 1w5aA1 LEU 76 HD23 -0.00 -0.03 -0.34 -0.04 0.89 0.47 1w5aA1 ILE 77 H -0.00 0.50 -0.19 -0.55 8.25 8.01 1w5aA1 ILE 77 HA -0.00 0.07 0.40 -0.75 4.18 3.89 1w5aA1 ILE 77 HB -0.00 0.00 0.09 -0.04 1.89 1.94 1w5aA1 ILE 77 HG12 -0.00 0.03 -0.05 -0.04 1.49 1.42 1w5aA1 ILE 77 HG13 -0.00 0.00 0.07 -0.04 1.21 1.24 1w5aA1 ILE 77 HG23 -0.00 0.06 -0.03 -0.04 0.93 0.91 1w5aA1 ILE 77 HD13 -0.00 -0.02 -0.02 -0.04 0.88 0.79 1w5aA1 ARG 78 H -0.00 0.25 -0.37 -0.55 8.46 7.78 1w5aA1 ARG 78 HA -0.00 0.14 0.61 -0.75 4.34 4.33 1w5aA1 ARG 78 HB2 -0.00 -0.05 0.12 -0.04 1.90 1.93 1w5aA1 ARG 78 HB3 -0.00 -0.05 0.04 -0.04 1.80 1.74 1w5aA1 ARG 78 HG2 -0.01 0.21 0.15 -0.04 1.67 1.98 1w5aA1 ARG 78 HG3 -0.01 0.01 -0.10 -0.04 1.67 1.53 1w5aA1 ARG 78 HD2 -0.01 -0.16 -0.07 -0.04 3.22 2.94 1w5aA1 ARG 78 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.12 1w5aA1 THR 79 H -0.00 0.27 -0.68 -0.55 8.28 7.31 1w5aA1 THR 79 HA -0.00 0.04 0.62 -0.75 4.39 4.29 1w5aA1 THR 79 HB -0.00 0.20 0.05 -0.04 4.32 4.53 1w5aA1 THR 79 HG23 -0.00 -0.02 -0.20 -0.04 1.22 0.95 1w5aA1 LYS 80 H -0.00 0.10 0.11 -0.55 8.42 8.08 1w5aA1 LYS 80 HA -0.00 0.22 0.91 -0.75 4.32 4.70 1w5aA1 LYS 80 HB2 -0.00 -0.05 0.14 -0.04 1.87 1.92 1w5aA1 LYS 80 HB3 -0.00 0.03 -0.04 -0.04 1.79 1.73 1w5aA1 LYS 80 HG2 -0.00 0.09 -0.10 -0.04 1.46 1.41 1w5aA1 LYS 80 HG3 -0.00 0.00 -0.30 -0.04 1.46 1.12 1w5aA1 LYS 80 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.58 1w5aA1 LYS 80 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.60 1w5aA1 LYS 80 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.87 1w5aA1 LYS 80 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.88 1w5aA1 ALA 81 H -0.00 0.37 0.08 -0.55 8.40 8.30 1w5aA1 ALA 81 HA -0.00 0.10 0.48 -0.75 4.34 4.16 1w5aA1 ALA 81 HB3 -0.00 0.03 -0.24 -0.04 1.41 1.16 1w5aA1 ASP 82 H -0.00 0.16 0.23 -0.55 8.40 8.24 1w5aA1 ASP 82 HA -0.00 0.05 0.48 -0.75 4.63 4.40 1w5aA1 ASP 82 HB2 -0.00 0.19 0.25 -0.04 2.71 3.10 1w5aA1 ASP 82 HB3 -0.00 0.02 0.15 -0.04 2.70 2.83 1w5aA1 LYS 83 H -0.00 0.23 -0.08 -0.55 8.42 8.02 1w5aA1 LYS 83 HA -0.00 0.13 0.68 -0.75 4.32 4.38 1w5aA1 LYS 83 HB2 0.00 0.10 -0.17 -0.04 1.87 1.77 1w5aA1 LYS 83 HB3 0.00 -0.02 0.01 -0.04 1.79 1.74 1w5aA1 LYS 83 HG2 0.00 0.04 -0.08 -0.04 1.46 1.38 1w5aA1 LYS 83 HG3 0.00 -0.07 -0.29 -0.04 1.46 1.06 1w5aA1 LYS 83 HD2 -0.00 -0.06 0.19 -0.04 1.69 1.78 1w5aA1 LYS 83 HD3 -0.00 0.05 0.05 -0.04 1.68 1.74 1w5aA1 LYS 83 HE2 -0.00 0.18 0.01 -0.04 2.99 3.14 1w5aA1 LYS 83 HE3 -0.00 -0.03 0.04 -0.04 2.99 2.96 1w5aA1 LYS 84 H -0.00 0.27 0.14 -0.55 8.42 8.28 1w5aA1 LYS 84 HA 0.00 0.28 1.00 -0.75 4.32 4.84 1w5aA1 LYS 84 HB2 -0.00 -0.01 0.02 -0.04 1.87 1.84 1w5aA1 LYS 84 HB3 -0.00 -0.07 -0.10 -0.04 1.79 1.58 1w5aA1 LYS 84 HG2 -0.00 -0.03 -0.18 -0.04 1.46 1.21 1w5aA1 LYS 84 HG3 -0.00 -0.00 -0.36 -0.04 1.46 1.05 1w5aA1 LYS 84 HD2 -0.00 -0.08 -0.09 -0.04 1.69 1.48 1w5aA1 LYS 84 HD3 -0.00 0.07 -0.12 -0.04 1.68 1.59 1w5aA1 LYS 84 HE2 -0.00 -0.09 -0.23 -0.04 2.99 2.63 1w5aA1 LYS 84 HE3 -0.00 -0.08 -0.04 -0.04 2.99 2.83 1w5aA1 ILE 85 H -0.00 0.62 0.27 -0.55 8.25 8.58 1w5aA1 ILE 85 HA -0.00 0.20 0.95 -0.75 4.18 4.57 1w5aA1 ILE 85 HB 0.00 -0.06 0.06 -0.04 1.89 1.85 1w5aA1 ILE 85 HG12 -0.00 0.08 -0.19 -0.04 1.49 1.33 1w5aA1 ILE 85 HG13 0.00 -0.03 -0.46 -0.04 1.21 0.68 1w5aA1 ILE 85 HG23 -0.00 -0.02 -0.31 -0.04 0.93 0.55 1w5aA1 ILE 85 HD13 0.00 0.00 -0.28 -0.04 0.88 0.56 1w5aA1 LEU 86 H -0.00 0.23 0.04 -0.55 8.37 8.09 1w5aA1 LEU 86 HA -0.00 0.16 0.64 -0.75 4.35 4.39 1w5aA1 LEU 86 HB2 -0.00 0.03 0.01 -0.04 1.64 1.64 1w5aA1 LEU 86 HB3 -0.00 -0.01 0.15 -0.04 1.64 1.74 1w5aA1 LEU 86 HG -0.00 0.01 -0.24 -0.04 1.64 1.36 1w5aA1 LEU 86 HD13 -0.00 0.07 -0.26 -0.04 0.93 0.69 1w5aA1 LEU 86 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.81 1w5aA1 ILE 87 H -0.00 0.42 0.20 -0.55 8.25 8.32 1w5aA1 ILE 87 HA -0.00 0.16 0.78 -0.75 4.18 4.36 1w5aA1 ILE 87 HB -0.00 0.10 -0.25 -0.04 1.89 1.70 1w5aA1 ILE 87 HG12 -0.00 0.02 -0.19 -0.04 1.49 1.27 1w5aA1 ILE 87 HG13 -0.00 -0.09 -0.38 -0.04 1.21 0.69 1w5aA1 ILE 87 HG23 -0.00 0.05 -0.17 -0.04 0.93 0.77 1w5aA1 ILE 87 HD13 -0.00 -0.02 -0.23 -0.04 0.88 0.59 1w5aA1 GLY 88 H -0.00 0.27 0.16 -0.55 8.43 8.31 1w5aA1 GLY 88 HA2 -0.00 0.08 0.37 -0.51 4.01 3.95 1w5aA1 GLY 88 HA3 -0.00 0.09 0.52 -0.51 4.01 4.11 1w5aA1 LYS 89 H -0.00 0.22 -0.06 -0.55 8.42 8.03 1w5aA1 LYS 89 HA -0.00 0.01 0.33 -0.75 4.32 3.90 1w5aA1 LYS 89 HB2 -0.00 -0.05 0.13 -0.04 1.87 1.91 1w5aA1 LYS 89 HB3 -0.00 0.07 -0.01 -0.04 1.79 1.81 1w5aA1 LYS 89 HG2 -0.00 -0.01 0.00 -0.04 1.46 1.41 1w5aA1 LYS 89 HG3 -0.00 0.09 0.05 -0.04 1.46 1.56 1w5aA1 LYS 89 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 1w5aA1 LYS 89 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1w5aA1 LYS 89 HE2 -0.00 0.05 0.06 -0.04 2.99 3.06 1w5aA1 LYS 89 HE3 -0.00 0.02 0.03 -0.04 2.99 3.00 1w5aA1 LYS 90 H -0.00 0.11 -0.06 -0.55 8.42 7.92 1w5aA1 LYS 90 HA -0.00 0.15 0.43 -0.75 4.32 4.15 1w5aA1 LYS 90 HB2 -0.00 -0.02 -0.02 -0.04 1.87 1.79 1w5aA1 LYS 90 HB3 -0.00 0.07 0.07 -0.04 1.79 1.90 1w5aA1 LYS 90 HG2 -0.00 0.06 0.02 -0.04 1.46 1.50 1w5aA1 LYS 90 HG3 -0.00 -0.10 0.06 -0.04 1.46 1.37 1w5aA1 LYS 90 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 1w5aA1 LYS 90 HD3 -0.00 0.04 0.01 -0.04 1.68 1.69 1w5aA1 LYS 90 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 1w5aA1 LYS 90 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.94 1w5aA1 LEU 91 H -0.00 -0.07 -0.65 -0.55 8.37 7.11 1w5aA1 LEU 91 HA -0.00 0.25 0.83 -0.75 4.35 4.67 1w5aA1 LEU 91 HB2 -0.00 -0.02 -0.05 -0.04 1.64 1.53 1w5aA1 LEU 91 HB3 -0.00 -0.09 0.09 -0.04 1.64 1.60 1w5aA1 LEU 91 HG -0.00 0.03 -0.21 -0.04 1.64 1.42 1w5aA1 LEU 91 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 1w5aA1 LEU 91 HD23 -0.00 -0.03 -0.03 -0.04 0.89 0.79 1w5aA1 THR 92 H -0.00 0.88 0.24 -0.55 8.28 8.84 1w5aA1 THR 92 HA -0.00 0.25 0.97 -0.75 4.39 4.86 1w5aA1 THR 92 HB -0.00 0.22 0.13 -0.04 4.32 4.62 1w5aA1 THR 92 HG23 -0.00 -0.08 -0.15 -0.04 1.22 0.95 1w5aA1 ARG 93 H -0.00 0.35 0.05 -0.55 8.46 8.30 1w5aA1 ARG 93 HA -0.00 0.13 0.42 -0.75 4.34 4.14 1w5aA1 ARG 93 HB2 -0.00 0.09 0.02 -0.04 1.90 1.97 1w5aA1 ARG 93 HB3 -0.00 -0.03 0.16 -0.04 1.80 1.88 1w5aA1 ARG 93 HG2 -0.00 0.04 -0.01 -0.04 1.67 1.66 1w5aA1 ARG 93 HG3 -0.00 0.00 -0.33 -0.04 1.67 1.30 1w5aA1 ARG 93 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.14 1w5aA1 ARG 93 HD3 -0.00 0.02 -0.06 -0.04 3.22 3.14 1w5aA1 GLY 94 H -0.00 0.09 -0.08 -0.55 8.43 7.89 1w5aA1 GLY 94 HA2 -0.00 0.06 0.34 -0.51 4.01 3.90 1w5aA1 GLY 94 HA3 -0.00 0.02 0.39 -0.51 4.01 3.91 1w5aA1 LEU 95 H -0.00 0.40 -0.63 -0.55 8.37 7.59 1w5aA1 LEU 95 HA -0.00 -0.01 0.95 -0.75 4.35 4.54 1w5aA1 LEU 95 HB2 -0.00 0.20 0.11 -0.04 1.64 1.91 1w5aA1 LEU 95 HB3 -0.00 -0.17 0.10 -0.04 1.64 1.53 1w5aA1 LEU 95 HG -0.00 0.32 0.02 -0.04 1.64 1.95 1w5aA1 LEU 95 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.89 1w5aA1 LEU 95 HD23 -0.00 -0.03 -0.04 -0.04 0.89 0.78 1w5aA1 GLY 96 H -0.00 0.10 0.13 -0.55 8.43 8.11 1w5aA1 GLY 96 HA2 -0.00 -0.09 0.33 -0.51 4.01 3.73 1w5aA1 GLY 96 HA3 -0.01 -0.06 0.41 -0.51 4.01 3.84 1w5aA1 ALA 97 H -0.00 -0.09 0.20 -0.55 8.40 7.96 1w5aA1 ALA 97 HA -0.00 0.42 0.68 -0.75 4.34 4.68 1w5aA1 ALA 97 HB3 -0.00 -0.02 0.03 -0.04 1.41 1.38 1w5aA1 GLY 98 H -0.00 -0.00 -0.14 -0.55 8.43 7.74 1w5aA1 GLY 98 HA2 0.00 0.05 0.30 -0.51 4.01 3.86 1w5aA1 GLY 98 HA3 0.00 0.22 0.34 -0.51 4.01 4.06 1w5aA1 GLY 99 H 0.00 -0.24 -0.26 -0.55 8.43 7.38 1w5aA1 GLY 99 HA2 0.00 -0.20 0.21 -0.51 4.01 3.51 1w5aA1 GLY 99 HA3 0.01 0.28 0.55 -0.51 4.01 4.33 1w5aA1 ASN 100 H 0.00 0.36 -0.32 -0.55 8.53 8.03 1w5aA1 ASN 100 HA 0.01 0.29 0.75 -0.75 4.76 5.06 1w5aA1 ASN 100 HB2 0.01 0.16 0.07 -0.04 2.88 3.07 1w5aA1 ASN 100 HB3 0.00 -0.05 0.27 -0.04 2.79 2.97 1w5aA1 ASN 100 HD21 0.01 0.04 0.01 -0.04 7.03 7.05 1w5aA1 ASN 100 HD22 0.01 0.08 0.02 -0.04 7.74 7.81 1w5aA1 PRO 101 HA 0.01 0.14 0.52 -0.51 4.44 4.59 1w5aA1 PRO 101 HB2 0.01 0.06 0.03 -0.04 2.28 2.34 1w5aA1 PRO 101 HB3 0.01 0.06 -0.02 -0.04 2.02 2.03 1w5aA1 PRO 101 HG2 0.01 0.07 0.10 -0.04 2.03 2.17 1w5aA1 PRO 101 HG3 0.01 0.15 0.06 -0.04 2.03 2.20 1w5aA1 PRO 101 HD2 0.01 0.09 0.26 -0.04 3.68 3.99 1w5aA1 PRO 101 HD3 0.01 0.71 0.35 -0.04 3.65 4.68 1w5aA1 LYS 102 H 0.01 0.15 -0.30 -0.55 8.42 7.72 1w5aA1 LYS 102 HA 0.01 0.13 0.42 -0.75 4.32 4.13 1w5aA1 LYS 102 HB2 0.01 -0.01 0.04 -0.04 1.87 1.86 1w5aA1 LYS 102 HB3 0.01 0.05 0.01 -0.04 1.79 1.82 1w5aA1 LYS 102 HG2 0.01 0.06 0.01 -0.04 1.46 1.50 1w5aA1 LYS 102 HG3 0.01 -0.04 0.03 -0.04 1.46 1.42 1w5aA1 LYS 102 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 1w5aA1 LYS 102 HD3 0.01 0.03 -0.00 -0.04 1.68 1.67 1w5aA1 LYS 102 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1w5aA1 LYS 102 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1w5aA1 ILE 103 H 0.00 0.31 -0.17 -0.55 8.25 7.85 1w5aA1 ILE 103 HA 0.00 0.10 0.42 -0.75 4.18 3.95 1w5aA1 ILE 103 HB 0.00 -0.03 0.17 -0.04 1.89 1.98 1w5aA1 ILE 103 HG12 0.00 -0.07 0.12 -0.04 1.49 1.50 1w5aA1 ILE 103 HG13 0.00 0.09 0.10 -0.04 1.21 1.36 1w5aA1 ILE 103 HG23 0.00 0.01 -0.12 -0.04 0.93 0.78 1w5aA1 ILE 103 HD13 0.00 0.02 -0.02 -0.04 0.88 0.85 1w5aA1 GLY 104 H 0.00 0.35 -0.18 -0.55 8.43 8.06 1w5aA1 GLY 104 HA2 -0.00 -0.08 0.29 -0.51 4.01 3.71 1w5aA1 GLY 104 HA3 0.00 0.15 0.34 -0.51 4.01 3.98 1w5aA1 GLU 105 H 0.00 0.35 -0.43 -0.55 8.60 7.98 1w5aA1 GLU 105 HA -0.01 0.18 0.25 -0.75 4.29 3.96 1w5aA1 GLU 105 HB2 0.00 0.06 0.11 -0.04 2.09 2.22 1w5aA1 GLU 105 HB3 0.00 0.03 0.15 -0.04 1.99 2.14 1w5aA1 GLU 105 HG2 -0.00 -0.05 -0.18 -0.04 2.34 2.06 1w5aA1 GLU 105 HG3 -0.01 0.10 0.02 -0.04 2.34 2.41 1w5aA1 GLU 106 H 0.00 0.69 0.06 -0.55 8.60 8.80 1w5aA1 GLU 106 HA -0.00 0.06 0.40 -0.75 4.29 3.99 1w5aA1 GLU 106 HB2 0.00 0.03 0.20 -0.04 2.09 2.28 1w5aA1 GLU 106 HB3 -0.00 -0.04 0.01 -0.04 1.99 1.92 1w5aA1 GLU 106 HG2 0.00 0.12 0.13 -0.04 2.34 2.55 1w5aA1 GLU 106 HG3 0.00 -0.04 0.01 -0.04 2.34 2.27 1w5aA1 ALA 107 H -0.00 0.79 -0.16 -0.55 8.40 8.47 1w5aA1 ALA 107 HA -0.00 -0.09 0.37 -0.75 4.34 3.86 1w5aA1 ALA 107 HB3 -0.00 0.01 -0.13 -0.04 1.41 1.24 1w5aA1 ALA 108 H -0.01 0.50 -0.34 -0.55 8.40 8.01 1w5aA1 ALA 108 HA -0.01 -0.06 0.32 -0.75 4.34 3.84 1w5aA1 ALA 108 HB3 -0.01 0.04 0.08 -0.04 1.41 1.47 1w5aA1 LYS 109 H -0.01 0.63 -0.17 -0.55 8.42 8.31 1w5aA1 LYS 109 HA -0.02 0.04 0.43 -0.75 4.32 4.02 1w5aA1 LYS 109 HB2 -0.01 0.09 0.18 -0.04 1.87 2.09 1w5aA1 LYS 109 HB3 -0.01 -0.03 0.01 -0.04 1.79 1.72 1w5aA1 LYS 109 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.40 1w5aA1 LYS 109 HG3 -0.01 0.19 0.03 -0.04 1.46 1.62 1w5aA1 LYS 109 HD2 -0.00 -0.07 -0.11 -0.04 1.69 1.47 1w5aA1 LYS 109 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.60 1w5aA1 LYS 109 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.92 1w5aA1 LYS 109 HE3 -0.01 -0.02 -0.10 -0.04 2.99 2.82 1w5aA1 GLU 110 H -0.01 0.61 -0.12 -0.55 8.60 8.54 1w5aA1 GLU 110 HA -0.00 0.06 0.43 -0.75 4.29 4.02 1w5aA1 GLU 110 HB2 -0.00 0.05 0.11 -0.04 2.09 2.20 1w5aA1 GLU 110 HB3 -0.00 0.04 0.22 -0.04 1.99 2.21 1w5aA1 GLU 110 HG2 -0.00 0.02 -0.12 -0.04 2.34 2.20 1w5aA1 GLU 110 HG3 -0.00 0.07 0.07 -0.04 2.34 2.43 1w5aA1 SER 111 H -0.01 0.40 -0.33 -0.55 8.46 7.97 1w5aA1 SER 111 HA -0.00 0.14 0.80 -0.75 4.49 4.67 1w5aA1 SER 111 HB2 -0.00 0.08 0.07 -0.04 3.95 4.05 1w5aA1 SER 111 HB3 -0.00 -0.03 0.13 -0.04 3.93 3.98 1w5aA1 ALA 112 H -0.01 0.47 -0.47 -0.55 8.40 7.84 1w5aA1 ALA 112 HA -0.01 0.05 0.34 -0.75 4.34 3.97 1w5aA1 ALA 112 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 1w5aA1 GLU 113 H -0.01 0.17 -0.18 -0.55 8.60 8.03 1w5aA1 GLU 113 HA -0.00 0.10 0.36 -0.75 4.29 3.99 1w5aA1 GLU 113 HB2 -0.00 -0.03 0.07 -0.04 2.09 2.09 1w5aA1 GLU 113 HB3 -0.00 0.04 -0.06 -0.04 1.99 1.92 1w5aA1 GLU 113 HG2 -0.00 0.00 0.04 -0.04 2.34 2.34 1w5aA1 GLU 113 HG3 -0.00 0.02 0.02 -0.04 2.34 2.33 1w5aA1 GLU 114 H -0.00 0.12 -0.23 -0.55 8.60 7.94 1w5aA1 GLU 114 HA -0.00 0.08 0.40 -0.75 4.29 4.01 1w5aA1 GLU 114 HB2 -0.00 -0.06 0.11 -0.04 2.09 2.09 1w5aA1 GLU 114 HB3 -0.00 0.03 -0.04 -0.04 1.99 1.93 1w5aA1 GLU 114 HG2 -0.00 0.04 0.01 -0.04 2.34 2.35 1w5aA1 GLU 114 HG3 -0.00 0.00 0.03 -0.04 2.34 2.33 1w5aA1 ILE 115 H -0.00 0.54 -0.15 -0.55 8.25 8.09 1w5aA1 ILE 115 HA -0.00 -0.00 0.31 -0.75 4.18 3.73 1w5aA1 ILE 115 HB -0.01 0.13 0.07 -0.04 1.89 2.04 1w5aA1 ILE 115 HG12 -0.00 -0.08 -0.10 -0.04 1.49 1.27 1w5aA1 ILE 115 HG13 -0.00 0.11 -0.05 -0.04 1.21 1.23 1w5aA1 ILE 115 HG23 -0.00 -0.01 -0.20 -0.04 0.93 0.68 1w5aA1 ILE 115 HD13 -0.01 -0.02 -0.16 -0.04 0.88 0.66 1w5aA1 LYS 116 H -0.00 0.66 -0.08 -0.55 8.42 8.44 1w5aA1 LYS 116 HA -0.00 0.03 0.24 -0.75 4.32 3.84 1w5aA1 LYS 116 HB2 -0.00 -0.01 0.06 -0.04 1.87 1.88 1w5aA1 LYS 116 HB3 -0.00 0.08 0.15 -0.04 1.79 1.98 1w5aA1 LYS 116 HG2 -0.00 0.01 -0.27 -0.04 1.46 1.15 1w5aA1 LYS 116 HG3 -0.00 0.03 -0.05 -0.04 1.46 1.40 1w5aA1 LYS 116 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.57 1w5aA1 LYS 116 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.56 1w5aA1 LYS 116 HE2 -0.00 -0.04 -0.04 -0.04 2.99 2.86 1w5aA1 LYS 116 HE3 -0.00 -0.00 -0.07 -0.04 2.99 2.88 1w5aA1 ALA 117 H -0.00 0.52 -0.22 -0.55 8.40 8.15 1w5aA1 ALA 117 HA 0.00 0.00 0.36 -0.75 4.34 3.94 1w5aA1 ALA 117 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 1w5aA1 ALA 118 H 0.00 0.40 -0.31 -0.55 8.40 7.95 1w5aA1 ALA 118 HA 0.00 0.00 0.37 -0.75 4.34 3.96 1w5aA1 ALA 118 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37 1w5aA1 ILE 119 H 0.01 0.42 -0.23 -0.55 8.25 7.91 1w5aA1 ILE 119 HA 0.01 0.19 0.82 -0.75 4.18 4.45 1w5aA1 ILE 119 HB 0.02 -0.03 0.02 -0.04 1.89 1.85 1w5aA1 ILE 119 HG12 0.01 0.16 -0.14 -0.04 1.49 1.48 1w5aA1 ILE 119 HG13 0.01 0.08 -0.32 -0.04 1.21 0.94 1w5aA1 ILE 119 HG23 0.02 -0.02 -0.23 -0.04 0.93 0.65 1w5aA1 ILE 119 HD13 0.01 -0.05 -0.23 -0.04 0.88 0.57 1w5aA1 GLN 120 H 0.01 0.27 -0.32 -0.55 8.47 7.89 1w5aA1 GLN 120 HA 0.01 -0.03 0.40 -0.75 4.36 3.98 1w5aA1 GLN 120 HB2 0.00 0.10 0.07 -0.04 2.15 2.28 1w5aA1 GLN 120 HB3 0.00 0.07 0.06 -0.04 2.02 2.11 1w5aA1 GLN 120 HG2 0.00 -0.07 -0.04 -0.04 2.40 2.24 1w5aA1 GLN 120 HG3 0.00 0.03 -0.17 -0.04 2.39 2.21 1w5aA1 GLN 120 HE21 0.00 0.06 0.07 -0.04 6.97 7.06 1w5aA1 GLN 120 HE22 0.00 -0.16 0.14 -0.04 7.69 7.62 1w5aA1 ASP 121 H 0.01 0.15 0.16 -0.55 8.40 8.17 1w5aA1 ASP 121 HA 0.01 0.02 0.30 -0.75 4.63 4.20 1w5aA1 ASP 121 HB2 0.00 0.28 0.11 -0.04 2.71 3.06 1w5aA1 ASP 121 HB3 -0.00 -0.05 0.17 -0.04 2.70 2.77 1w5aA1 SER 122 H 0.02 0.27 -0.25 -0.55 8.46 7.95 1w5aA1 SER 122 HA 0.01 0.03 0.59 -0.75 4.49 4.37 1w5aA1 SER 122 HB2 0.03 0.06 -0.03 -0.04 3.95 3.97 1w5aA1 SER 122 HB3 0.04 0.01 -0.13 -0.04 3.93 3.81 1w5aA1 ASP 123 H 0.01 0.58 0.36 -0.55 8.40 8.80 1w5aA1 ASP 123 HA 0.08 0.16 0.66 -0.75 4.63 4.77 1w5aA1 ASP 123 HB2 -0.06 0.04 0.07 -0.04 2.71 2.72 1w5aA1 ASP 123 HB3 0.17 -0.05 0.06 -0.04 2.70 2.85 1w5aA1 MET 124 H 0.07 0.45 0.24 -0.55 8.47 8.68 1w5aA1 MET 124 HA 0.07 0.25 0.82 -0.75 4.52 4.91 1w5aA1 MET 124 HB2 0.32 -0.00 -0.19 -0.04 2.15 2.24 1w5aA1 MET 124 HB3 0.21 -0.05 0.00 -0.04 2.03 2.15 1w5aA1 MET 124 HG2 0.07 -0.07 -0.29 -0.04 2.63 2.30 1w5aA1 MET 124 HG3 -0.07 0.15 -0.01 -0.04 2.56 2.58 1w5aA1 MET 124 HE3 -0.16 -0.00 -0.17 -0.04 2.10 1.73 1w5aA1 VAL 125 H -0.03 0.70 0.23 -0.55 8.24 8.59 1w5aA1 VAL 125 HA 0.13 0.27 1.13 -0.75 4.13 4.90 1w5aA1 VAL 125 HB 0.00 -0.03 0.02 -0.04 2.12 2.08 1w5aA1 VAL 125 HG13 0.05 -0.02 -0.25 -0.04 0.97 0.71 1w5aA1 VAL 125 HG23 0.04 0.00 -0.25 -0.04 0.95 0.69 1w5aA1 PHE 126 H 0.32 0.69 0.40 -0.55 8.34 9.20 1w5aA1 PHE 126 HA 0.03 0.43 1.04 -0.75 4.62 5.36 1w5aA1 PHE 126 HB2 0.02 -0.06 0.16 -0.04 3.15 3.23 1w5aA1 PHE 126 HB3 0.02 -0.06 -0.07 -0.04 3.06 2.91 1w5aA1 PHE 126 HD2 0.03 -0.01 -0.21 -0.04 7.28 7.05 1w5aA1 PHE 126 HE2 0.05 0.01 -0.20 -0.04 7.38 7.20 1w5aA1 PHE 126 HZ 0.06 0.06 -0.24 -0.04 7.32 7.16 1w5aA1 ILE 127 H 0.05 0.72 0.44 -0.55 8.25 8.92 1w5aA1 ILE 127 HA 0.07 0.25 0.99 -0.75 4.18 4.73 1w5aA1 ILE 127 HB 0.03 -0.05 0.11 -0.04 1.89 1.93 1w5aA1 ILE 127 HG12 0.03 -0.01 -0.22 -0.04 1.49 1.25 1w5aA1 ILE 127 HG13 0.02 0.11 -0.25 -0.04 1.21 1.04 1w5aA1 ILE 127 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.75 1w5aA1 ILE 127 HD13 0.01 0.02 -0.21 -0.04 0.88 0.66 1w5aA1 THR 128 H 0.05 0.82 0.45 -0.55 8.28 9.06 1w5aA1 THR 128 HA 0.05 0.38 1.16 -0.75 4.39 5.22 1w5aA1 THR 128 HB 0.08 0.00 -0.14 -0.04 4.32 4.22 1w5aA1 THR 128 HG23 0.03 -0.01 -0.10 -0.04 1.22 1.10 1w5aA1 CYS 129 H 0.02 0.53 0.38 -0.55 8.50 8.88 1w5aA1 CYS 129 HA 0.01 -0.03 0.44 -0.75 4.58 4.25 1w5aA1 CYS 129 HB2 0.00 -0.06 0.24 -0.04 2.97 3.11 1w5aA1 CYS 129 HB3 0.01 0.15 -0.14 -0.04 2.97 2.95 1w5aA1 GLY 130 H -0.01 0.03 0.17 -0.55 8.43 8.09 1w5aA1 GLY 130 HA2 -0.00 0.19 1.01 -0.51 4.01 4.69 1w5aA1 GLY 130 HA3 -0.01 -0.03 0.35 -0.51 4.01 3.81 1w5aA1 LEU 131 H -0.01 0.62 0.24 -0.55 8.37 8.68 1w5aA1 LEU 131 HA 0.00 -0.10 0.53 -0.75 4.35 4.03 1w5aA1 LEU 131 HB2 -0.02 0.16 0.16 -0.04 1.64 1.90 1w5aA1 LEU 131 HB3 -0.01 -0.01 0.10 -0.04 1.64 1.68 1w5aA1 LEU 131 HG -0.00 -0.04 -0.07 -0.04 1.64 1.49 1w5aA1 LEU 131 HD13 -0.01 0.06 -0.15 -0.04 0.93 0.78 1w5aA1 LEU 131 HD23 0.01 -0.02 -0.20 -0.04 0.89 0.64 1w5aA1 GLY 132 H 0.01 0.11 0.12 -0.55 8.43 8.12 1w5aA1 GLY 132 HA2 0.01 0.24 0.44 -0.51 4.01 4.19 1w5aA1 GLY 132 HA3 0.02 0.19 0.89 -0.51 4.01 4.60 1w5aA1 GLY 133 H 0.00 0.07 -0.01 -0.55 8.43 7.94 1w5aA1 GLY 133 HA2 0.00 0.29 0.71 -0.51 4.01 4.50 1w5aA1 GLY 133 HA3 -0.00 -0.14 0.39 -0.51 4.01 3.75 1w5aA1 GLY 134 H -0.00 -0.04 0.13 -0.55 8.43 7.97 1w5aA1 GLY 134 HA2 0.00 0.37 0.23 -0.51 4.01 4.11 1w5aA1 GLY 134 HA3 0.00 -0.04 -0.05 -0.51 4.01 3.41 1w5aA1 THR 135 H -0.00 -0.07 0.12 -0.55 8.28 7.78 1w5aA1 THR 135 HA -0.00 0.21 0.55 -0.75 4.39 4.39 1w5aA1 THR 135 HB -0.01 -0.12 0.23 -0.04 4.32 4.38 1w5aA1 THR 135 HG23 -0.00 0.04 -0.05 -0.04 1.22 1.17 1w5aA1 GLY 136 H -0.00 -0.04 -0.01 -0.55 8.43 7.83 1w5aA1 GLY 136 HA2 0.00 0.13 0.20 -0.51 4.01 3.83 1w5aA1 GLY 136 HA3 -0.00 0.11 0.22 -0.51 4.01 3.82 1w5aA1 THR 137 H 0.00 -0.07 -0.34 -0.55 8.28 7.32 1w5aA1 THR 137 HA 0.01 0.12 0.23 -0.75 4.39 3.99 1w5aA1 THR 137 HB 0.01 0.08 -0.06 -0.04 4.32 4.30 1w5aA1 THR 137 HG23 0.02 0.05 -0.07 -0.04 1.22 1.17 1w5aA1 GLY 138 H 0.01 0.08 -0.48 -0.55 8.43 7.49 1w5aA1 GLY 138 HA2 0.01 0.10 0.46 -0.51 4.01 4.07 1w5aA1 GLY 138 HA3 0.01 0.13 0.31 -0.51 4.01 3.94 1w5aA1 SER 139 H 0.00 0.62 -0.06 -0.55 8.46 8.48 1w5aA1 SER 139 HA -0.01 0.11 0.47 -0.75 4.49 4.31 1w5aA1 SER 139 HB2 -0.00 -0.03 -0.03 -0.04 3.95 3.84 1w5aA1 SER 139 HB3 -0.00 -0.00 0.06 -0.04 3.93 3.95 1w5aA1 ALA 140 H 0.01 0.52 -0.13 -0.55 8.40 8.24 1w5aA1 ALA 140 HA 0.01 -0.02 0.24 -0.75 4.34 3.81 1w5aA1 ALA 140 HB3 0.02 0.02 -0.07 -0.04 1.41 1.34 1w5aA1 PRO 141 HA 0.03 0.10 0.35 -0.51 4.44 4.42 1w5aA1 PRO 141 HB2 0.00 0.04 -0.10 -0.04 2.28 2.19 1w5aA1 PRO 141 HB3 0.11 0.09 -0.17 -0.04 2.02 2.01 1w5aA1 PRO 141 HG2 0.04 0.06 0.02 -0.04 2.03 2.11 1w5aA1 PRO 141 HG3 0.06 0.02 -0.05 -0.04 2.03 2.01 1w5aA1 PRO 141 HD2 0.01 0.26 -0.44 -0.04 3.68 3.47 1w5aA1 PRO 141 HD3 0.02 0.07 -0.08 -0.04 3.65 3.62 1w5aA1 VAL 142 H -0.04 0.29 -0.41 -0.55 8.24 7.53 1w5aA1 VAL 142 HA -0.14 0.07 0.46 -0.75 4.13 3.76 1w5aA1 VAL 142 HB -0.03 0.09 0.11 -0.04 2.12 2.25 1w5aA1 VAL 142 HG13 -0.04 -0.02 -0.25 -0.04 0.97 0.61 1w5aA1 VAL 142 HG23 -0.04 0.03 0.02 -0.04 0.95 0.92 1w5aA1 VAL 143 H -0.03 0.51 -0.09 -0.55 8.24 8.08 1w5aA1 VAL 143 HA -0.02 0.02 0.31 -0.75 4.13 3.69 1w5aA1 VAL 143 HB -0.00 0.08 0.01 -0.04 2.12 2.17 1w5aA1 VAL 143 HG13 0.01 0.01 -0.21 -0.04 0.97 0.73 1w5aA1 VAL 143 HG23 -0.00 -0.01 -0.14 -0.04 0.95 0.76 1w5aA1 ALA 144 H -0.02 0.52 -0.25 -0.55 8.40 8.10 1w5aA1 ALA 144 HA 0.00 0.02 0.28 -0.75 4.34 3.89 1w5aA1 ALA 144 HB3 0.04 0.05 -0.05 -0.04 1.41 1.41 1w5aA1 GLU 145 H -0.19 0.51 -0.16 -0.55 8.60 8.21 1w5aA1 GLU 145 HA -0.00 0.09 0.42 -0.75 4.29 4.04 1w5aA1 GLU 145 HB2 -0.88 0.03 0.11 -0.04 2.09 1.32 1w5aA1 GLU 145 HB3 -0.25 0.02 0.16 -0.04 1.99 1.88 1w5aA1 GLU 145 HG2 -0.05 -0.02 -0.31 -0.04 2.34 1.92 1w5aA1 GLU 145 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 1w5aA1 ILE 146 H -0.06 0.52 -0.18 -0.55 8.25 7.98 1w5aA1 ILE 146 HA -0.02 -0.03 0.36 -0.75 4.18 3.73 1w5aA1 ILE 146 HB -0.02 0.11 0.05 -0.04 1.89 1.99 1w5aA1 ILE 146 HG12 -0.02 -0.07 0.01 -0.04 1.49 1.36 1w5aA1 ILE 146 HG13 -0.05 0.17 0.08 -0.04 1.21 1.37 1w5aA1 ILE 146 HG23 -0.01 -0.02 -0.17 -0.04 0.93 0.69 1w5aA1 ILE 146 HD13 -0.02 -0.03 -0.06 -0.04 0.88 0.73 1w5aA1 SER 147 H -0.01 0.55 -0.34 -0.55 8.46 8.11 1w5aA1 SER 147 HA 0.01 -0.01 0.26 -0.75 4.49 3.99 1w5aA1 SER 147 HB2 0.01 -0.04 -0.01 -0.04 3.95 3.87 1w5aA1 SER 147 HB3 0.00 0.21 0.14 -0.04 3.93 4.24 1w5aA1 LYS 148 H 0.01 0.50 -0.14 -0.55 8.42 8.24 1w5aA1 LYS 148 HA 0.01 0.14 0.53 -0.75 4.32 4.26 1w5aA1 LYS 148 HB2 0.05 0.05 0.19 -0.04 1.87 2.12 1w5aA1 LYS 148 HB3 0.03 -0.08 0.03 -0.04 1.79 1.72 1w5aA1 LYS 148 HG2 0.02 -0.04 0.05 -0.04 1.46 1.45 1w5aA1 LYS 148 HG3 0.04 0.22 0.12 -0.04 1.46 1.80 1w5aA1 LYS 148 HD2 0.03 0.05 -0.31 -0.04 1.69 1.42 1w5aA1 LYS 148 HD3 0.07 -0.08 -0.02 -0.04 1.68 1.61 1w5aA1 LYS 148 HE2 0.00 0.02 -0.09 -0.04 2.99 2.88 1w5aA1 LYS 148 HE3 0.02 -0.06 -0.03 -0.04 2.99 2.88 1w5aA1 LYS 149 H 0.01 0.58 -0.02 -0.55 8.42 8.44 1w5aA1 LYS 149 HA 0.01 -0.00 0.40 -0.75 4.32 3.97 1w5aA1 LYS 149 HB2 0.00 0.11 0.14 -0.04 1.87 2.08 1w5aA1 LYS 149 HB3 0.00 -0.08 0.02 -0.04 1.79 1.69 1w5aA1 LYS 149 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 1w5aA1 LYS 149 HG3 0.01 0.15 0.03 -0.04 1.46 1.61 1w5aA1 LYS 149 HD2 -0.01 -0.03 -0.07 -0.04 1.69 1.55 1w5aA1 LYS 149 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.59 1w5aA1 LYS 149 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1w5aA1 LYS 149 HE3 0.01 0.01 -0.06 -0.04 2.99 2.90 1w5aA1 ILE 150 H 0.01 0.42 -0.44 -0.55 8.25 7.69 1w5aA1 ILE 150 HA 0.01 0.06 0.67 -0.75 4.18 4.16 1w5aA1 ILE 150 HB 0.01 -0.13 0.15 -0.04 1.89 1.88 1w5aA1 ILE 150 HG12 0.01 0.15 0.04 -0.04 1.49 1.65 1w5aA1 ILE 150 HG13 0.01 0.04 -0.30 -0.04 1.21 0.93 1w5aA1 ILE 150 HG23 0.00 0.03 -0.05 -0.04 0.93 0.87 1w5aA1 ILE 150 HD13 0.01 -0.10 -0.12 -0.04 0.88 0.63 1w5aA1 GLY 151 H 0.01 0.57 -0.58 -0.55 8.43 7.88 1w5aA1 GLY 151 HA2 0.01 0.04 0.30 -0.51 4.01 3.85 1w5aA1 GLY 151 HA3 0.02 -0.05 0.38 -0.51 4.01 3.84 1w5aA1 ALA 152 H 0.02 0.45 -0.02 -0.55 8.40 8.31 1w5aA1 ALA 152 HA 0.05 0.26 0.84 -0.75 4.34 4.73 1w5aA1 ALA 152 HB3 0.03 0.01 -0.33 -0.04 1.41 1.07 1w5aA1 LEU 153 H 0.06 0.61 0.31 -0.55 8.37 8.80 1w5aA1 LEU 153 HA -0.02 0.03 0.46 -0.75 4.35 4.07 1w5aA1 LEU 153 HB2 -0.01 0.03 0.15 -0.04 1.64 1.78 1w5aA1 LEU 153 HB3 0.04 -0.06 0.22 -0.04 1.64 1.79 1w5aA1 LEU 153 HG -0.09 -0.01 -0.31 -0.04 1.64 1.20 1w5aA1 LEU 153 HD13 -0.07 -0.01 -0.15 -0.04 0.93 0.67 1w5aA1 LEU 153 HD23 -0.08 -0.02 -0.13 -0.04 0.89 0.62 1w5aA1 THR 154 H -0.03 0.16 0.22 -0.55 8.28 8.08 1w5aA1 THR 154 HA -0.07 0.18 0.96 -0.75 4.39 4.70 1w5aA1 THR 154 HB -0.01 -0.04 0.25 -0.04 4.32 4.48 1w5aA1 THR 154 HG23 -0.00 -0.01 -0.09 -0.04 1.22 1.08 1w5aA1 VAL 155 H -0.21 0.77 0.39 -0.55 8.24 8.64 1w5aA1 VAL 155 HA -0.12 0.27 1.14 -0.75 4.13 4.67 1w5aA1 VAL 155 HB -0.85 -0.02 0.03 -0.04 2.12 1.24 1w5aA1 VAL 155 HG13 -0.14 -0.01 -0.18 -0.04 0.97 0.61 1w5aA1 VAL 155 HG23 -0.27 0.01 -0.26 -0.04 0.95 0.39 1w5aA1 ALA 156 H -0.03 0.57 0.42 -0.55 8.40 8.82 1w5aA1 ALA 156 HA 0.03 0.18 1.16 -0.75 4.34 4.95 1w5aA1 ALA 156 HB3 0.02 -0.02 -0.00 -0.04 1.41 1.37 1w5aA1 VAL 157 H 0.07 0.68 0.26 -0.55 8.24 8.70 1w5aA1 VAL 157 HA 0.05 0.29 0.92 -0.75 4.13 4.64 1w5aA1 VAL 157 HB 0.10 -0.08 0.10 -0.04 2.12 2.20 1w5aA1 VAL 157 HG13 0.05 -0.02 -0.15 -0.04 0.97 0.81 1w5aA1 VAL 157 HG23 0.17 0.01 -0.27 -0.04 0.95 0.82 1w5aA1 VAL 158 H 0.02 0.74 0.28 -0.55 8.24 8.72 1w5aA1 VAL 158 HA 0.01 0.19 1.13 -0.75 4.13 4.70 1w5aA1 VAL 158 HB 0.00 -0.11 0.04 -0.04 2.12 2.01 1w5aA1 VAL 158 HG13 0.02 -0.03 -0.27 -0.04 0.97 0.65 1w5aA1 VAL 158 HG23 0.00 0.03 -0.16 -0.04 0.95 0.78 1w5aA1 THR 159 H -0.01 0.20 0.41 -0.55 8.28 8.33 1w5aA1 THR 159 HA -0.05 0.34 1.21 -0.75 4.39 5.14 1w5aA1 THR 159 HB -0.09 0.07 0.18 -0.04 4.32 4.44 1w5aA1 THR 159 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.11 1w5aA1 LEU 160 H -0.09 0.46 0.42 -0.55 8.37 8.62 1w5aA1 LEU 160 HA -0.05 0.14 0.77 -0.75 4.35 4.45 1w5aA1 LEU 160 HB2 -0.09 -0.05 0.14 -0.04 1.64 1.60 1w5aA1 LEU 160 HB3 -0.07 0.09 0.04 -0.04 1.64 1.66 1w5aA1 LEU 160 HG -0.08 0.02 -0.01 -0.04 1.64 1.53 1w5aA1 LEU 160 HD13 -0.08 0.02 -0.22 -0.04 0.93 0.61 1w5aA1 LEU 160 HD23 -0.12 0.01 -0.04 -0.04 0.89 0.70 1w5aA1 PRO 161 HA -0.04 0.00 0.50 -0.51 4.44 4.39 1w5aA1 PRO 161 HB2 0.11 0.08 0.01 -0.04 2.28 2.44 1w5aA1 PRO 161 HB3 0.07 0.04 0.10 -0.04 2.02 2.18 1w5aA1 PRO 161 HG2 0.02 0.04 -0.12 -0.04 2.03 1.94 1w5aA1 PRO 161 HG3 0.03 0.06 -0.31 -0.04 2.03 1.77 1w5aA1 PRO 161 HD2 -0.03 0.08 0.16 -0.04 3.68 3.85 1w5aA1 PRO 161 HD3 -0.01 0.28 0.13 -0.04 3.65 4.00 1w5aA1 PHE 162 H 0.23 0.08 0.14 -0.55 8.34 8.24 1w5aA1 PHE 162 HA 0.06 0.07 0.49 -0.75 4.62 4.48 1w5aA1 PHE 162 HB2 0.05 -0.02 0.05 -0.04 3.15 3.18 1w5aA1 PHE 162 HB3 0.12 -0.03 0.06 -0.04 3.06 3.17 1w5aA1 PHE 162 HD2 -0.02 -0.00 -0.03 -0.04 7.28 7.19 1w5aA1 PHE 162 HE2 -0.66 0.05 -0.08 -0.04 7.38 6.65 1w5aA1 PHE 162 HZ -0.34 0.13 -0.11 -0.04 7.32 6.96 1w5aA1 VAL 163 H 0.23 0.19 0.19 -0.55 8.24 8.30 1w5aA1 VAL 163 HA 0.08 0.15 0.35 -0.75 4.13 3.96 1w5aA1 VAL 163 HB 0.08 -0.02 0.14 -0.04 2.12 2.28 1w5aA1 VAL 163 HG13 0.03 0.02 -0.05 -0.04 0.97 0.93 1w5aA1 VAL 163 HG23 0.07 0.03 0.10 -0.04 0.95 1.11 1w5aA1 MET 164 H 0.15 0.07 -0.18 -0.55 8.47 7.96 1w5aA1 MET 164 HA 0.03 0.11 0.34 -0.75 4.52 4.25 1w5aA1 MET 164 HB2 0.00 0.05 0.11 -0.04 2.15 2.27 1w5aA1 MET 164 HB3 -0.01 0.04 0.10 -0.04 2.03 2.12 1w5aA1 MET 164 HG2 0.11 -0.13 -0.04 -0.04 2.63 2.53 1w5aA1 MET 164 HG3 0.06 0.04 -0.25 -0.04 2.56 2.37 1w5aA1 MET 164 HE3 -0.37 -0.01 -0.02 -0.04 2.10 1.65 1w5aA1 GLU 165 H 0.15 0.43 -0.79 -0.55 8.60 7.85 1w5aA1 GLU 165 HA 0.11 0.11 0.64 -0.75 4.29 4.40 1w5aA1 GLU 165 HB2 0.15 0.21 0.04 -0.04 2.09 2.44 1w5aA1 GLU 165 HB3 0.13 -0.06 0.14 -0.04 1.99 2.15 1w5aA1 GLU 165 HG2 0.28 0.02 -0.02 -0.04 2.34 2.58 1w5aA1 GLU 165 HG3 0.33 -0.09 -0.02 -0.04 2.34 2.51 1w5aA1 GLY 166 H 0.06 0.52 -0.16 -0.55 8.43 8.30 1w5aA1 GLY 166 HA2 0.04 0.04 0.40 -0.51 4.01 3.97 1w5aA1 GLY 166 HA3 0.04 0.13 0.72 -0.51 4.01 4.39 1w5aA1 LYS 167 H 0.02 0.19 0.19 -0.55 8.42 8.27 1w5aA1 LYS 167 HA 0.02 0.14 0.44 -0.75 4.32 4.17 1w5aA1 LYS 167 HB2 0.02 -0.02 0.17 -0.04 1.87 1.99 1w5aA1 LYS 167 HB3 0.02 0.07 0.06 -0.04 1.79 1.89 1w5aA1 LYS 167 HG2 0.02 0.05 0.08 -0.04 1.46 1.57 1w5aA1 LYS 167 HG3 0.02 -0.02 0.12 -0.04 1.46 1.54 1w5aA1 LYS 167 HD2 0.01 0.00 0.04 -0.04 1.69 1.71 1w5aA1 LYS 167 HD3 0.01 0.02 0.02 -0.04 1.68 1.70 1w5aA1 LYS 167 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1w5aA1 LYS 167 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 1w5aA1 VAL 168 H 0.02 0.11 -0.08 -0.55 8.24 7.74 1w5aA1 VAL 168 HA 0.02 0.09 0.44 -0.75 4.13 3.92 1w5aA1 VAL 168 HB 0.02 0.02 0.11 -0.04 2.12 2.23 1w5aA1 VAL 168 HG13 0.02 0.02 -0.00 -0.04 0.97 0.96 1w5aA1 VAL 168 HG23 0.02 0.01 0.09 -0.04 0.95 1.02 1w5aA1 ARG 169 H 0.03 0.23 -0.25 -0.55 8.46 7.93 1w5aA1 ARG 169 HA 0.03 0.12 0.51 -0.75 4.34 4.25 1w5aA1 ARG 169 HB2 0.05 0.17 0.09 -0.04 1.90 2.17 1w5aA1 ARG 169 HB3 0.05 0.01 -0.05 -0.04 1.80 1.77 1w5aA1 ARG 169 HG2 0.06 -0.11 0.03 -0.04 1.67 1.61 1w5aA1 ARG 169 HG3 0.03 0.29 0.19 -0.04 1.67 2.14 1w5aA1 ARG 169 HD2 0.05 0.09 0.09 -0.04 3.22 3.41 1w5aA1 ARG 169 HD3 0.06 -0.05 0.05 -0.04 3.22 3.25 1w5aA1 MET 170 H 0.03 0.36 -0.17 -0.55 8.47 8.14 1w5aA1 MET 170 HA 0.01 -0.00 0.45 -0.75 4.52 4.21 1w5aA1 MET 170 HB2 0.02 -0.01 0.01 -0.04 2.15 2.13 1w5aA1 MET 170 HB3 0.02 0.15 0.12 -0.04 2.03 2.28 1w5aA1 MET 170 HG2 0.00 0.06 -0.28 -0.04 2.63 2.37 1w5aA1 MET 170 HG3 -0.01 -0.01 -0.41 -0.04 2.56 2.09 1w5aA1 MET 170 HE3 -0.04 -0.04 0.07 -0.04 2.10 2.05 1w5aA1 LYS 171 H 0.02 0.49 -0.15 -0.55 8.42 8.22 1w5aA1 LYS 171 HA 0.01 0.05 0.53 -0.75 4.32 4.15 1w5aA1 LYS 171 HB2 0.01 0.08 0.17 -0.04 1.87 2.09 1w5aA1 LYS 171 HB3 0.02 0.06 0.25 -0.04 1.79 2.07 1w5aA1 LYS 171 HG2 0.02 -0.03 -0.17 -0.04 1.46 1.23 1w5aA1 LYS 171 HG3 0.02 -0.03 0.06 -0.04 1.46 1.47 1w5aA1 LYS 171 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 1w5aA1 LYS 171 HD3 0.02 -0.02 0.02 -0.04 1.68 1.65 1w5aA1 LYS 171 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 1w5aA1 LYS 171 HE3 0.01 0.00 0.00 -0.04 2.99 2.97 1w5aA1 ASN 172 H 0.01 0.61 0.07 -0.55 8.53 8.67 1w5aA1 ASN 172 HA 0.02 0.02 0.44 -0.75 4.76 4.48 1w5aA1 ASN 172 HB2 0.01 0.12 0.18 -0.04 2.88 3.16 1w5aA1 ASN 172 HB3 0.01 -0.08 0.05 -0.04 2.79 2.73 1w5aA1 ASN 172 HD21 0.01 -0.06 0.08 -0.04 7.03 7.02 1w5aA1 ASN 172 HD22 0.01 0.06 0.07 -0.04 7.74 7.84 1w5aA1 ALA 173 H 0.01 0.46 -0.41 -0.55 8.40 7.91 1w5aA1 ALA 173 HA 0.00 -0.16 0.37 -0.75 4.34 3.80 1w5aA1 ALA 173 HB3 -0.01 0.06 0.01 -0.04 1.41 1.43 1w5aA1 MET 174 H -0.01 0.71 -0.04 -0.55 8.47 8.58 1w5aA1 MET 174 HA -0.08 -0.00 0.33 -0.75 4.52 4.02 1w5aA1 MET 174 HB2 -0.00 0.06 0.12 -0.04 2.15 2.29 1w5aA1 MET 174 HB3 -0.01 -0.02 -0.12 -0.04 2.03 1.84 1w5aA1 MET 174 HG2 -0.05 0.17 0.09 -0.04 2.63 2.80 1w5aA1 MET 174 HG3 -0.04 0.16 0.13 -0.04 2.56 2.77 1w5aA1 MET 174 HE3 -0.38 0.03 -0.15 -0.04 2.10 1.56 1w5aA1 GLU 175 H 0.02 0.60 -0.26 -0.55 8.60 8.42 1w5aA1 GLU 175 HA 0.06 0.04 0.41 -0.75 4.29 4.05 1w5aA1 GLU 175 HB2 0.03 0.03 0.09 -0.04 2.09 2.20 1w5aA1 GLU 175 HB3 0.03 0.07 0.17 -0.04 1.99 2.21 1w5aA1 GLU 175 HG2 0.03 -0.05 -0.02 -0.04 2.34 2.25 1w5aA1 GLU 175 HG3 0.03 -0.01 -0.19 -0.04 2.34 2.13 1w5aA1 GLY 176 H 0.03 0.63 -0.11 -0.55 8.43 8.43 1w5aA1 GLY 176 HA2 0.04 0.01 0.42 -0.51 4.01 3.98 1w5aA1 GLY 176 HA3 0.03 -0.01 0.35 -0.51 4.01 3.86 1w5aA1 LEU 177 H 0.03 0.51 -0.26 -0.55 8.37 8.10 1w5aA1 LEU 177 HA 0.06 -0.01 0.35 -0.75 4.35 3.99 1w5aA1 LEU 177 HB2 -0.06 -0.01 -0.01 -0.04 1.64 1.52 1w5aA1 LEU 177 HB3 -0.04 0.14 0.03 -0.04 1.64 1.73 1w5aA1 LEU 177 HG 0.08 0.03 -0.09 -0.04 1.64 1.62 1w5aA1 LEU 177 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.75 1w5aA1 LEU 177 HD23 -0.50 -0.01 -0.10 -0.04 0.89 0.24 1w5aA1 GLU 178 H 0.13 0.41 -0.36 -0.55 8.60 8.24 1w5aA1 GLU 178 HA 0.20 0.05 0.43 -0.75 4.29 4.21 1w5aA1 GLU 178 HB2 0.20 0.01 0.10 -0.04 2.09 2.36 1w5aA1 GLU 178 HB3 0.09 0.19 0.20 -0.04 1.99 2.43 1w5aA1 GLU 178 HG2 0.04 -0.05 -0.02 -0.04 2.34 2.27 1w5aA1 GLU 178 HG3 0.03 -0.00 -0.23 -0.04 2.34 2.09 1w5aA1 ARG 179 H 0.08 0.40 -0.05 -0.55 8.46 8.34 1w5aA1 ARG 179 HA 0.06 0.06 0.44 -0.75 4.34 4.14 1w5aA1 ARG 179 HB2 0.07 0.06 0.17 -0.04 1.90 2.16 1w5aA1 ARG 179 HB3 0.10 -0.03 -0.03 -0.04 1.80 1.79 1w5aA1 ARG 179 HG2 0.06 -0.00 0.02 -0.04 1.67 1.71 1w5aA1 ARG 179 HG3 0.05 0.04 0.02 -0.04 1.67 1.74 1w5aA1 ARG 179 HD2 0.05 0.01 -0.02 -0.04 3.22 3.22 1w5aA1 ARG 179 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.15 1w5aA1 LEU 180 H 0.08 0.59 -0.20 -0.55 8.37 8.30 1w5aA1 LEU 180 HA 0.12 -0.03 0.30 -0.75 4.35 3.98 1w5aA1 LEU 180 HB2 0.06 0.11 0.06 -0.04 1.64 1.83 1w5aA1 LEU 180 HB3 0.08 0.11 0.03 -0.04 1.64 1.81 1w5aA1 LEU 180 HG 0.05 0.04 -0.22 -0.04 1.64 1.47 1w5aA1 LEU 180 HD13 0.05 -0.03 -0.23 -0.04 0.93 0.68 1w5aA1 LEU 180 HD23 0.03 -0.02 -0.17 -0.04 0.89 0.69 1w5aA1 LYS 181 H 0.09 0.40 -0.35 -0.55 8.42 8.00 1w5aA1 LYS 181 HA 0.04 0.00 0.26 -0.75 4.32 3.87 1w5aA1 LYS 181 HB2 0.12 0.09 0.10 -0.04 1.87 2.14 1w5aA1 LYS 181 HB3 -0.01 0.11 0.01 -0.04 1.79 1.86 1w5aA1 LYS 181 HG2 -0.04 0.04 -0.01 -0.04 1.46 1.41 1w5aA1 LYS 181 HG3 0.03 -0.04 -0.03 -0.04 1.46 1.38 1w5aA1 LYS 181 HD2 -0.12 -0.02 -0.03 -0.04 1.69 1.47 1w5aA1 LYS 181 HD3 -0.20 0.01 -0.03 -0.04 1.68 1.42 1w5aA1 LYS 181 HE2 -0.09 0.03 -0.02 -0.04 2.99 2.87 1w5aA1 LYS 181 HE3 -0.03 -0.08 -0.04 -0.04 2.99 2.80 1w5aA1 GLN 182 H -0.03 0.33 -0.64 -0.55 8.47 7.59 1w5aA1 GLN 182 HA -0.14 0.06 0.49 -0.75 4.36 4.02 1w5aA1 GLN 182 HB2 -0.44 0.09 0.08 -0.04 2.15 1.83 1w5aA1 GLN 182 HB3 -0.36 -0.08 0.06 -0.04 2.02 1.60 1w5aA1 GLN 182 HG2 -0.04 0.22 0.15 -0.04 2.40 2.68 1w5aA1 GLN 182 HG3 -0.07 -0.13 0.06 -0.04 2.39 2.20 1w5aA1 GLN 182 HE21 -0.08 -0.07 -0.05 -0.04 6.97 6.73 1w5aA1 GLN 182 HE22 -0.05 0.29 -0.00 -0.04 7.69 7.88 1w5aA1 HIS 183 H 0.02 0.33 -0.15 -0.55 8.41 8.05 1w5aA1 HIS 183 HA -0.01 0.23 0.88 -0.75 4.63 4.99 1w5aA1 HIS 183 HB2 0.00 -0.03 -0.01 -0.04 3.26 3.18 1w5aA1 HIS 183 HB3 -0.00 -0.04 -0.10 -0.04 3.20 3.02 1w5aA1 HIS 183 HD2 0.01 0.10 -0.02 -0.04 6.97 7.01 1w5aA1 HIS 183 HE1 0.00 -0.04 -0.05 -0.04 7.75 7.62 1w5aA1 THR 184 H 0.02 0.24 -0.25 -0.55 8.28 7.74 1w5aA1 THR 184 HA 0.02 0.20 0.97 -0.75 4.39 4.82 1w5aA1 THR 184 HB -0.00 0.01 -0.11 -0.04 4.32 4.18 1w5aA1 THR 184 HG23 0.04 -0.02 -0.23 -0.04 1.22 0.97 1w5aA1 ASP 185 H -0.03 0.69 0.37 -0.55 8.40 8.89 1w5aA1 ASP 185 HA -0.02 0.16 0.77 -0.75 4.63 4.78 1w5aA1 ASP 185 HB2 -0.05 -0.02 0.11 -0.04 2.71 2.71 1w5aA1 ASP 185 HB3 -0.04 0.14 0.14 -0.04 2.70 2.90 1w5aA1 THR 186 H -0.04 0.30 0.26 -0.55 8.28 8.25 1w5aA1 THR 186 HA -0.01 0.20 0.59 -0.75 4.39 4.42 1w5aA1 THR 186 HB -0.05 -0.07 0.04 -0.04 4.32 4.20 1w5aA1 THR 186 HG23 0.00 -0.02 -0.29 -0.04 1.22 0.87 1w5aA1 LEU 187 H 0.02 0.81 0.17 -0.55 8.37 8.82 1w5aA1 LEU 187 HA 0.02 0.10 1.02 -0.75 4.35 4.73 1w5aA1 LEU 187 HB2 0.04 0.02 -0.15 -0.04 1.64 1.51 1w5aA1 LEU 187 HB3 0.05 0.06 0.12 -0.04 1.64 1.83 1w5aA1 LEU 187 HG 0.06 -0.05 -0.20 -0.04 1.64 1.40 1w5aA1 LEU 187 HD13 0.03 0.01 -0.20 -0.04 0.93 0.74 1w5aA1 LEU 187 HD23 0.11 -0.02 -0.13 -0.04 0.89 0.81 1w5aA1 VAL 188 H 0.03 0.74 0.26 -0.55 8.24 8.72 1w5aA1 VAL 188 HA 0.03 0.21 0.65 -0.75 4.13 4.27 1w5aA1 VAL 188 HB 0.05 -0.08 0.20 -0.04 2.12 2.25 1w5aA1 VAL 188 HG13 0.04 -0.01 -0.28 -0.04 0.97 0.67 1w5aA1 VAL 188 HG23 0.05 0.01 -0.14 -0.04 0.95 0.83 1w5aA1 VAL 189 H 0.01 0.78 0.42 -0.55 8.24 8.90 1w5aA1 VAL 189 HA -0.01 0.19 1.04 -0.75 4.13 4.60 1w5aA1 VAL 189 HB -0.03 0.06 0.12 -0.04 2.12 2.24 1w5aA1 VAL 189 HG13 -0.08 -0.05 -0.20 -0.04 0.97 0.61 1w5aA1 VAL 189 HG23 -0.01 0.03 -0.17 -0.04 0.95 0.76 1w5aA1 ILE 190 H -0.03 0.61 0.37 -0.55 8.25 8.65 1w5aA1 ILE 190 HA -0.03 0.31 0.96 -0.75 4.18 4.66 1w5aA1 ILE 190 HB -0.03 -0.09 0.12 -0.04 1.89 1.85 1w5aA1 ILE 190 HG12 -0.00 0.05 -0.14 -0.04 1.49 1.36 1w5aA1 ILE 190 HG13 -0.00 -0.00 -0.38 -0.04 1.21 0.79 1w5aA1 ILE 190 HG23 -0.05 -0.02 -0.20 -0.04 0.93 0.62 1w5aA1 ILE 190 HD13 0.01 -0.02 -0.20 -0.04 0.88 0.62 1w5aA1 PRO 191 HA -0.10 -0.02 0.72 -0.51 4.44 4.53 1w5aA1 PRO 191 HB2 -0.05 -0.11 0.20 -0.04 2.28 2.28 1w5aA1 PRO 191 HB3 -0.06 0.04 0.14 -0.04 2.02 2.10 1w5aA1 PRO 191 HG2 -0.03 0.16 0.18 -0.04 2.03 2.30 1w5aA1 PRO 191 HG3 -0.05 0.08 0.08 -0.04 2.03 2.10 1w5aA1 PRO 191 HD2 -0.04 0.06 0.28 -0.04 3.68 3.94 1w5aA1 PRO 191 HD3 -0.03 0.40 0.38 -0.04 3.65 4.36 1w5aA1 ASN 192 H -0.23 0.45 0.33 -0.55 8.53 8.54 1w5aA1 ASN 192 HA -0.32 0.06 0.32 -0.75 4.76 4.07 1w5aA1 ASN 192 HB2 -0.68 0.24 0.12 -0.04 2.88 2.51 1w5aA1 ASN 192 HB3 -2.19 -0.11 -0.04 -0.04 2.79 0.42 1w5aA1 ASN 192 HD21 -0.06 -0.05 -0.02 -0.04 7.03 6.86 1w5aA1 ASN 192 HD22 -0.31 -0.10 0.00 -0.04 7.74 7.29 1w5aA1 GLU 193 H -0.16 0.20 -0.29 -0.55 8.60 7.81 1w5aA1 GLU 193 HA 0.30 -0.05 0.42 -0.75 4.29 4.20 1w5aA1 GLU 193 HB2 0.06 -0.00 0.17 -0.04 2.09 2.28 1w5aA1 GLU 193 HB3 0.03 0.12 0.05 -0.04 1.99 2.15 1w5aA1 GLU 193 HG2 0.09 0.08 0.06 -0.04 2.34 2.53 1w5aA1 GLU 193 HG3 0.13 0.10 -0.07 -0.04 2.34 2.45 1w5aA1 LYS 194 H -0.03 0.45 -0.28 -0.55 8.42 8.01 1w5aA1 LYS 194 HA 0.06 0.06 0.41 -0.75 4.32 4.09 1w5aA1 LYS 194 HB2 -0.02 0.06 -0.07 -0.04 1.87 1.79 1w5aA1 LYS 194 HB3 0.01 0.00 -0.08 -0.04 1.79 1.68 1w5aA1 LYS 194 HG2 -0.02 -0.08 0.13 -0.04 1.46 1.45 1w5aA1 LYS 194 HG3 -0.01 0.21 0.12 -0.04 1.46 1.74 1w5aA1 LYS 194 HD2 0.03 -0.15 -0.06 -0.04 1.69 1.47 1w5aA1 LYS 194 HD3 0.01 0.00 0.05 -0.04 1.68 1.70 1w5aA1 LYS 194 HE2 0.01 0.30 0.12 -0.04 2.99 3.38 1w5aA1 LYS 194 HE3 0.02 -0.10 0.07 -0.04 2.99 2.94 1w5aA1 LEU 195 H -0.05 0.59 -0.37 -0.55 8.37 7.99 1w5aA1 LEU 195 HA -0.04 0.04 0.42 -0.75 4.35 4.01 1w5aA1 LEU 195 HB2 -0.09 0.43 0.22 -0.04 1.64 2.16 1w5aA1 LEU 195 HB3 -0.17 -0.04 -0.03 -0.04 1.64 1.36 1w5aA1 LEU 195 HG -0.05 -0.03 -0.05 -0.04 1.64 1.47 1w5aA1 LEU 195 HD13 -0.05 0.01 -0.06 -0.04 0.93 0.78 1w5aA1 LEU 195 HD23 -0.08 -0.03 0.05 -0.04 0.89 0.78 1w5aA1 PHE 196 H 0.08 0.40 -0.27 -0.55 8.34 8.00 1w5aA1 PHE 196 HA 0.02 0.14 0.37 -0.75 4.62 4.40 1w5aA1 PHE 196 HB2 0.05 0.16 0.14 -0.04 3.15 3.45 1w5aA1 PHE 196 HB3 0.01 0.02 0.05 -0.04 3.06 3.10 1w5aA1 PHE 196 HD2 0.05 0.11 0.12 -0.04 7.28 7.52 1w5aA1 PHE 196 HE2 -0.11 -0.03 0.01 -0.04 7.38 7.20 1w5aA1 PHE 196 HZ -0.38 -0.09 0.02 -0.04 7.32 6.83 1w5aA1 GLU 197 H 0.10 0.36 -0.39 -0.55 8.60 8.12 1w5aA1 GLU 197 HA 0.07 0.08 0.55 -0.75 4.29 4.24 1w5aA1 GLU 197 HB2 0.05 0.18 0.17 -0.04 2.09 2.45 1w5aA1 GLU 197 HB3 0.04 0.02 0.05 -0.04 1.99 2.06 1w5aA1 GLU 197 HG2 0.05 -0.01 0.04 -0.04 2.34 2.38 1w5aA1 GLU 197 HG3 0.08 -0.08 -0.00 -0.04 2.34 2.30 1w5aA1 ILE 198 H 0.03 0.20 -0.25 -0.55 8.25 7.68 1w5aA1 ILE 198 HA 0.02 0.10 0.59 -0.75 4.18 4.13 1w5aA1 ILE 198 HB -0.01 0.09 0.17 -0.04 1.89 2.10 1w5aA1 ILE 198 HG12 0.00 0.04 0.07 -0.04 1.49 1.56 1w5aA1 ILE 198 HG13 0.01 0.06 0.03 -0.04 1.21 1.27 1w5aA1 ILE 198 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.75 1w5aA1 ILE 198 HD13 -0.01 -0.04 0.01 -0.04 0.88 0.80 1w5aA1 VAL 199 H 0.03 0.40 -0.15 -0.55 8.24 7.97 1w5aA1 VAL 199 HA 0.03 0.18 0.77 -0.75 4.13 4.35 1w5aA1 VAL 199 HB 0.00 0.03 -0.09 -0.04 2.12 2.03 1w5aA1 VAL 199 HG13 -0.03 -0.00 0.06 -0.04 0.97 0.96 1w5aA1 VAL 199 HG23 0.02 -0.04 -0.16 -0.04 0.95 0.73 1w5aA1 PRO 200 HA 0.11 0.24 0.51 -0.51 4.44 4.79 1w5aA1 PRO 200 HB2 0.03 -0.09 0.08 -0.04 2.28 2.26 1w5aA1 PRO 200 HB3 0.03 0.00 0.07 -0.04 2.02 2.09 1w5aA1 PRO 200 HG2 0.03 0.00 0.03 -0.04 2.03 2.05 1w5aA1 PRO 200 HG3 0.05 0.15 0.03 -0.04 2.03 2.21 1w5aA1 PRO 200 HD2 0.03 0.02 0.07 -0.04 3.68 3.76 1w5aA1 PRO 200 HD3 0.04 0.32 -0.55 -0.04 3.65 3.41 1w5aA1 ASN 201 H 0.04 0.13 -0.15 -0.55 8.53 8.00 1w5aA1 ASN 201 HA 0.03 0.15 0.60 -0.75 4.76 4.78 1w5aA1 ASN 201 HB2 0.01 -0.02 0.15 -0.04 2.88 2.98 1w5aA1 ASN 201 HB3 0.01 0.00 0.06 -0.04 2.79 2.82 1w5aA1 ASN 201 HD21 0.01 0.01 -0.00 -0.04 7.03 7.01 1w5aA1 ASN 201 HD22 0.01 0.00 0.02 -0.04 7.74 7.72 1w5aA1 MET 202 H 0.12 0.43 -0.66 -0.55 8.47 7.82 1w5aA1 MET 202 HA 0.03 0.08 0.53 -0.75 4.52 4.41 1w5aA1 MET 202 HB2 0.02 0.07 0.04 -0.04 2.15 2.24 1w5aA1 MET 202 HB3 0.16 0.04 0.10 -0.04 2.03 2.28 1w5aA1 MET 202 HG2 -0.02 -0.07 -0.43 -0.04 2.63 2.07 1w5aA1 MET 202 HG3 -0.04 -0.01 -0.12 -0.04 2.56 2.35 1w5aA1 MET 202 HE3 -0.82 -0.02 -0.09 -0.04 2.10 1.13 1w5aA1 PRO 203 HA 0.01 0.07 0.48 -0.51 4.44 4.50 1w5aA1 PRO 203 HB2 -0.00 -0.11 0.01 -0.04 2.28 2.14 1w5aA1 PRO 203 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 1w5aA1 PRO 203 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 1w5aA1 PRO 203 HG3 0.01 0.13 0.07 -0.04 2.03 2.19 1w5aA1 PRO 203 HD2 -0.00 0.01 0.16 -0.04 3.68 3.82 1w5aA1 PRO 203 HD3 0.01 0.31 0.31 -0.04 3.65 4.24 1w5aA1 LEU 204 H -0.01 0.21 0.20 -0.55 8.37 8.22 1w5aA1 LEU 204 HA -0.04 0.09 0.41 -0.75 4.35 4.06 1w5aA1 LEU 204 HB2 -0.03 -0.00 0.19 -0.04 1.64 1.76 1w5aA1 LEU 204 HB3 -0.05 0.01 -0.01 -0.04 1.64 1.55 1w5aA1 LEU 204 HG -0.05 0.03 0.07 -0.04 1.64 1.64 1w5aA1 LEU 204 HD13 -0.06 -0.01 0.07 -0.04 0.93 0.89 1w5aA1 LEU 204 HD23 -0.05 0.04 0.10 -0.04 0.89 0.94 1w5aA1 LYS 205 H -0.02 0.13 -0.16 -0.55 8.42 7.82 1w5aA1 LYS 205 HA 0.00 0.05 0.33 -0.75 4.32 3.95 1w5aA1 LYS 205 HB2 0.01 0.04 0.11 -0.04 1.87 1.99 1w5aA1 LYS 205 HB3 0.00 0.00 0.09 -0.04 1.79 1.85 1w5aA1 LYS 205 HG2 -0.00 -0.05 -0.03 -0.04 1.46 1.34 1w5aA1 LYS 205 HG3 -0.00 0.06 -0.26 -0.04 1.46 1.22 1w5aA1 LYS 205 HD2 0.01 0.02 -0.06 -0.04 1.69 1.61 1w5aA1 LYS 205 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1w5aA1 LYS 205 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1w5aA1 LYS 205 HE3 0.00 0.02 -0.07 -0.04 2.99 2.90 1w5aA1 LEU 206 H -0.05 0.51 -0.84 -0.55 8.37 7.45 1w5aA1 LEU 206 HA -0.00 0.15 0.95 -0.75 4.35 4.70 1w5aA1 LEU 206 HB2 -0.02 0.13 0.00 -0.04 1.64 1.71 1w5aA1 LEU 206 HB3 -0.03 -0.02 0.03 -0.04 1.64 1.58 1w5aA1 LEU 206 HG 0.00 -0.02 0.01 -0.04 1.64 1.59 1w5aA1 LEU 206 HD13 0.01 0.03 -0.23 -0.04 0.93 0.69 1w5aA1 LEU 206 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.83 1w5aA1 ALA 207 H -0.19 0.59 0.09 -0.55 8.40 8.35 1w5aA1 ALA 207 HA -0.29 0.12 0.36 -0.75 4.34 3.77 1w5aA1 ALA 207 HB3 -0.93 0.00 0.12 -0.04 1.41 0.57 1w5aA1 PHE 208 H -0.17 0.20 -0.11 -0.55 8.34 7.70 1w5aA1 PHE 208 HA 0.16 0.04 0.49 -0.75 4.62 4.55 1w5aA1 PHE 208 HB2 0.03 0.08 0.01 -0.04 3.15 3.23 1w5aA1 PHE 208 HB3 0.06 0.01 0.02 -0.04 3.06 3.11 1w5aA1 PHE 208 HD2 0.12 0.04 0.00 -0.04 7.28 7.40 1w5aA1 PHE 208 HE2 0.17 0.01 -0.01 -0.04 7.38 7.51 1w5aA1 PHE 208 HZ 0.19 0.00 -0.01 -0.04 7.32 7.47 1w5aA1 LYS 209 H 0.08 0.19 -0.44 -0.55 8.42 7.69 1w5aA1 LYS 209 HA 0.07 0.06 0.49 -0.75 4.32 4.19 1w5aA1 LYS 209 HB2 0.03 0.11 0.13 -0.04 1.87 2.10 1w5aA1 LYS 209 HB3 0.03 0.03 0.01 -0.04 1.79 1.82 1w5aA1 LYS 209 HG2 0.06 -0.05 0.01 -0.04 1.46 1.44 1w5aA1 LYS 209 HG3 0.03 0.05 0.04 -0.04 1.46 1.54 1w5aA1 LYS 209 HD2 0.03 0.04 0.02 -0.04 1.69 1.74 1w5aA1 LYS 209 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.64 1w5aA1 LYS 209 HE2 0.03 0.02 -0.02 -0.04 2.99 2.97 1w5aA1 LYS 209 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.92 1w5aA1 VAL 210 H 0.02 0.47 -0.19 -0.55 8.24 7.98 1w5aA1 VAL 210 HA 0.01 0.09 0.52 -0.75 4.13 3.99 1w5aA1 VAL 210 HB -0.04 0.12 0.17 -0.04 2.12 2.34 1w5aA1 VAL 210 HG13 -0.03 -0.00 -0.09 -0.04 0.97 0.80 1w5aA1 VAL 210 HG23 -0.03 0.07 -0.01 -0.04 0.95 0.94 1w5aA1 ALA 211 H 0.09 0.49 0.03 -0.55 8.40 8.46 1w5aA1 ALA 211 HA 0.01 0.05 0.40 -0.75 4.34 4.04 1w5aA1 ALA 211 HB3 0.14 0.01 0.09 -0.04 1.41 1.60 1w5aA1 ASP 212 H 0.09 0.51 -0.35 -0.55 8.40 8.11 1w5aA1 ASP 212 HA 0.04 -0.04 0.31 -0.75 4.63 4.19 1w5aA1 ASP 212 HB2 0.05 0.18 0.10 -0.04 2.71 3.00 1w5aA1 ASP 212 HB3 0.03 -0.00 -0.07 -0.04 2.70 2.62 1w5aA1 GLU 213 H 0.03 0.35 -0.41 -0.55 8.60 8.02 1w5aA1 GLU 213 HA 0.01 0.01 0.35 -0.75 4.29 3.91 1w5aA1 GLU 213 HB2 0.01 0.13 0.17 -0.04 2.09 2.36 1w5aA1 GLU 213 HB3 0.00 0.09 0.07 -0.04 1.99 2.12 1w5aA1 GLU 213 HG2 -0.00 -0.00 -0.02 -0.04 2.34 2.27 1w5aA1 GLU 213 HG3 -0.00 -0.03 -0.06 -0.04 2.34 2.20 1w5aA1 VAL 214 H 0.01 0.43 -0.15 -0.55 8.24 7.97 1w5aA1 VAL 214 HA -0.00 0.05 0.38 -0.75 4.13 3.81 1w5aA1 VAL 214 HB -0.01 0.02 0.12 -0.04 2.12 2.21 1w5aA1 VAL 214 HG13 -0.01 -0.01 -0.18 -0.04 0.97 0.73 1w5aA1 VAL 214 HG23 -0.01 0.05 -0.02 -0.04 0.95 0.92 1w5aA1 LEU 215 H 0.01 0.70 -0.08 -0.55 8.37 8.45 1w5aA1 LEU 215 HA 0.01 0.01 0.30 -0.75 4.35 3.92 1w5aA1 LEU 215 HB2 0.02 0.15 0.13 -0.04 1.64 1.90 1w5aA1 LEU 215 HB3 0.01 -0.02 -0.09 -0.04 1.64 1.51 1w5aA1 LEU 215 HG 0.00 -0.01 -0.06 -0.04 1.64 1.53 1w5aA1 LEU 215 HD13 0.02 -0.03 -0.15 -0.04 0.93 0.73 1w5aA1 LEU 215 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.75 1w5aA1 ILE 216 H 0.01 0.71 -0.15 -0.55 8.25 8.27 1w5aA1 ILE 216 HA -0.00 -0.04 0.32 -0.75 4.18 3.70 1w5aA1 ILE 216 HB -0.00 0.11 0.09 -0.04 1.89 2.05 1w5aA1 ILE 216 HG12 -0.00 -0.03 0.02 -0.04 1.49 1.43 1w5aA1 ILE 216 HG13 0.01 0.06 0.08 -0.04 1.21 1.31 1w5aA1 ILE 216 HG23 -0.01 -0.01 -0.19 -0.04 0.93 0.68 1w5aA1 ILE 216 HD13 0.00 -0.02 -0.10 -0.04 0.88 0.72 1w5aA1 ASN 217 H -0.00 0.57 -0.25 -0.55 8.53 8.29 1w5aA1 ASN 217 HA -0.02 -0.01 0.37 -0.75 4.76 4.35 1w5aA1 ASN 217 HB2 -0.01 0.15 0.14 -0.04 2.88 3.13 1w5aA1 ASN 217 HB3 -0.01 -0.04 -0.07 -0.04 2.79 2.63 1w5aA1 ASN 217 HD21 -0.01 -0.07 -0.06 -0.04 7.03 6.85 1w5aA1 ASN 217 HD22 -0.01 0.38 0.02 -0.04 7.74 8.09 1w5aA1 ALA 218 H 0.01 0.53 -0.31 -0.55 8.40 8.08 1w5aA1 ALA 218 HA 0.03 0.06 0.41 -0.75 4.34 4.09 1w5aA1 ALA 218 HB3 0.03 0.00 -0.00 -0.04 1.41 1.39 1w5aA1 VAL 219 H 0.01 0.64 0.01 -0.55 8.24 8.36 1w5aA1 VAL 219 HA 0.02 0.05 0.33 -0.75 4.13 3.78 1w5aA1 VAL 219 HB -0.02 0.01 0.07 -0.04 2.12 2.13 1w5aA1 VAL 219 HG13 -0.09 -0.01 -0.22 -0.04 0.97 0.61 1w5aA1 VAL 219 HG23 0.05 0.01 -0.04 -0.04 0.95 0.93 1w5aA1 LYS 220 H -0.03 0.53 -0.02 -0.55 8.42 8.34 1w5aA1 LYS 220 HA -0.08 -0.01 0.34 -0.75 4.32 3.81 1w5aA1 LYS 220 HB2 -0.03 -0.02 0.07 -0.04 1.87 1.85 1w5aA1 LYS 220 HB3 -0.03 0.09 0.04 -0.04 1.79 1.86 1w5aA1 LYS 220 HG2 -0.02 -0.02 -0.22 -0.04 1.46 1.17 1w5aA1 LYS 220 HG3 -0.03 -0.06 -0.01 -0.04 1.46 1.32 1w5aA1 LYS 220 HD2 -0.02 -0.00 -0.12 -0.04 1.69 1.51 1w5aA1 LYS 220 HD3 -0.02 -0.01 -0.13 -0.04 1.68 1.48 1w5aA1 LYS 220 HE2 -0.01 -0.04 -0.10 -0.04 2.99 2.79 1w5aA1 LYS 220 HE3 -0.02 0.05 -0.11 -0.04 2.99 2.87 1w5aA1 GLY 221 H -0.01 0.37 -0.46 -0.55 8.43 7.79 1w5aA1 GLY 221 HA2 0.02 -0.06 0.24 -0.51 4.01 3.70 1w5aA1 GLY 221 HA3 0.02 0.20 0.24 -0.51 4.01 3.96 1w5aA1 LEU 222 H 0.04 0.51 -0.36 -0.55 8.37 8.02 1w5aA1 LEU 222 HA 0.13 0.02 0.37 -0.75 4.35 4.11 1w5aA1 LEU 222 HB2 0.10 0.24 0.14 -0.04 1.64 2.08 1w5aA1 LEU 222 HB3 0.25 -0.03 -0.15 -0.04 1.64 1.66 1w5aA1 LEU 222 HG 0.14 -0.01 -0.11 -0.04 1.64 1.62 1w5aA1 LEU 222 HD13 0.25 -0.02 -0.17 -0.04 0.93 0.95 1w5aA1 LEU 222 HD23 0.19 -0.01 -0.10 -0.04 0.89 0.92 1w5aA1 VAL 223 H -0.16 0.68 -0.06 -0.55 8.24 8.14 1w5aA1 VAL 223 HA -0.22 0.05 0.36 -0.75 4.13 3.56 1w5aA1 VAL 223 HB -0.22 0.02 0.10 -0.04 2.12 1.98 1w5aA1 VAL 223 HG13 -0.15 -0.01 -0.27 -0.04 0.97 0.50 1w5aA1 VAL 223 HG23 -0.93 -0.00 -0.10 -0.04 0.95 -0.13 1w5aA1 GLU 224 H -0.01 0.79 0.01 -0.55 8.60 8.85 1w5aA1 GLU 224 HA -0.01 0.00 0.39 -0.75 4.29 3.92 1w5aA1 GLU 224 HB2 0.18 0.09 -0.06 -0.04 2.09 2.25 1w5aA1 GLU 224 HB3 0.08 -0.06 0.03 -0.04 1.99 1.99 1w5aA1 GLU 224 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.28 1w5aA1 GLU 224 HG3 0.00 0.18 0.03 -0.04 2.34 2.51 1w5aA1 LEU 225 H 0.04 0.35 -0.67 -0.55 8.37 7.54 1w5aA1 LEU 225 HA -0.65 -0.04 0.30 -0.75 4.35 3.20 1w5aA1 LEU 225 HB2 -0.31 0.00 0.02 -0.04 1.64 1.32 1w5aA1 LEU 225 HB3 -0.01 0.25 0.04 -0.04 1.64 1.88 1w5aA1 LEU 225 HG -0.08 0.01 -0.41 -0.04 1.64 1.13 1w5aA1 LEU 225 HD13 -0.24 -0.03 -0.08 -0.04 0.93 0.53 1w5aA1 LEU 225 HD23 0.04 -0.01 -0.22 -0.04 0.89 0.65 1w5aA1 ILE 226 H -0.01 0.38 -0.47 -0.55 8.25 7.61 1w5aA1 ILE 226 HA 0.01 0.07 0.60 -0.75 4.18 4.11 1w5aA1 ILE 226 HB 0.08 0.20 0.09 -0.04 1.89 2.22 1w5aA1 ILE 226 HG12 0.14 -0.09 -0.13 -0.04 1.49 1.36 1w5aA1 ILE 226 HG13 0.10 0.08 -0.10 -0.04 1.21 1.25 1w5aA1 ILE 226 HG23 0.17 -0.03 -0.12 -0.04 0.93 0.90 1w5aA1 ILE 226 HD13 0.31 -0.02 -0.09 -0.04 0.88 1.03 1w5aA1 THR 227 H -0.02 0.19 0.01 -0.55 8.28 7.90 1w5aA1 THR 227 HA -0.03 0.18 0.88 -0.75 4.39 4.67 1w5aA1 THR 227 HB -0.04 -0.12 -0.06 -0.04 4.32 4.07 1w5aA1 THR 227 HG23 -0.04 0.07 -0.06 -0.04 1.22 1.15 1w5aA1 LYS 228 H -0.02 0.70 0.03 -0.55 8.42 8.57 1w5aA1 LYS 228 HA -0.01 0.07 0.89 -0.75 4.32 4.52 1w5aA1 LYS 228 HB2 0.02 -0.12 0.06 -0.04 1.87 1.79 1w5aA1 LYS 228 HB3 0.03 0.11 0.05 -0.04 1.79 1.94 1w5aA1 LYS 228 HG2 0.03 0.19 -0.15 -0.04 1.46 1.49 1w5aA1 LYS 228 HG3 0.01 -0.07 0.08 -0.04 1.46 1.44 1w5aA1 LYS 228 HD2 0.03 -0.04 -0.00 -0.04 1.69 1.63 1w5aA1 LYS 228 HD3 0.08 -0.04 -0.08 -0.04 1.68 1.61 1w5aA1 LYS 228 HE2 0.04 -0.02 0.04 -0.04 2.99 3.01 1w5aA1 LYS 228 HE3 0.02 -0.04 0.06 -0.04 2.99 2.99 1w5aA1 ASP 229 H -0.01 0.08 0.18 -0.55 8.40 8.11 1w5aA1 ASP 229 HA -0.03 0.04 0.43 -0.75 4.63 4.32 1w5aA1 ASP 229 HB2 -0.01 -0.05 0.16 -0.04 2.71 2.77 1w5aA1 ASP 229 HB3 -0.01 0.02 0.05 -0.04 2.70 2.72 1w5aA1 GLY 230 H -0.03 0.15 0.19 -0.55 8.43 8.19 1w5aA1 GLY 230 HA2 0.01 0.08 0.97 -0.51 4.01 4.56 1w5aA1 GLY 230 HA3 -0.01 0.09 0.40 -0.51 4.01 3.98 1w5aA1 LEU 231 H 0.02 0.77 0.38 -0.55 8.37 9.01 1w5aA1 LEU 231 HA 0.01 0.08 0.51 -0.75 4.35 4.20 1w5aA1 LEU 231 HB2 0.08 -0.02 0.03 -0.04 1.64 1.69 1w5aA1 LEU 231 HB3 0.06 -0.09 0.11 -0.04 1.64 1.67 1w5aA1 LEU 231 HG 0.05 0.07 -0.08 -0.04 1.64 1.64 1w5aA1 LEU 231 HD13 0.06 0.01 -0.24 -0.04 0.93 0.72 1w5aA1 LEU 231 HD23 0.03 0.00 -0.07 -0.04 0.89 0.82 1w5aA1 ILE 232 H -0.07 0.19 -0.21 -0.55 8.25 7.60 1w5aA1 ILE 232 HA -0.10 0.12 0.66 -0.75 4.18 4.11 1w5aA1 ILE 232 HB -0.14 -0.03 -0.21 -0.04 1.89 1.47 1w5aA1 ILE 232 HG12 -0.36 0.16 0.03 -0.04 1.49 1.28 1w5aA1 ILE 232 HG13 -0.15 -0.03 0.15 -0.04 1.21 1.14 1w5aA1 ILE 232 HG23 -0.73 -0.01 -0.15 -0.04 0.93 0.00 1w5aA1 ILE 232 HD13 -0.54 -0.00 -0.01 -0.04 0.88 0.28 1w5aA1 ASN 233 H -0.14 0.11 0.13 -0.55 8.53 8.07 1w5aA1 ASN 233 HA -0.11 0.14 0.67 -0.75 4.76 4.71 1w5aA1 ASN 233 HB2 -0.07 0.01 0.06 -0.04 2.88 2.83 1w5aA1 ASN 233 HB3 -0.09 -0.04 0.13 -0.04 2.79 2.75 1w5aA1 ASN 233 HD21 -0.03 -0.02 -0.10 -0.04 7.03 6.84 1w5aA1 ASN 233 HD22 -0.05 -0.03 -0.04 -0.04 7.74 7.59 1w5aA1 VAL 234 H -0.11 0.28 0.20 -0.55 8.24 8.05 1w5aA1 VAL 234 HA -0.19 0.11 0.83 -0.75 4.13 4.12 1w5aA1 VAL 234 HB -0.18 0.02 0.00 -0.04 2.12 1.92 1w5aA1 VAL 234 HG13 -0.06 0.16 0.17 -0.04 0.97 1.19 1w5aA1 VAL 234 HG23 -0.07 -0.02 -0.17 -0.04 0.95 0.65 1w5aA1 ASP 235 H -0.08 0.16 0.12 -0.55 8.40 8.05 1w5aA1 ASP 235 HA 0.01 0.17 0.71 -0.75 4.63 4.76 1w5aA1 ASP 235 HB2 -0.04 0.10 0.07 -0.04 2.71 2.81 1w5aA1 ASP 235 HB3 -0.03 -0.05 0.16 -0.04 2.70 2.73 1w5aA1 PHE 236 H 0.16 0.23 0.21 -0.55 8.34 8.39 1w5aA1 PHE 236 HA -0.01 0.14 0.36 -0.75 4.62 4.36 1w5aA1 PHE 236 HB2 -0.01 0.13 0.14 -0.04 3.15 3.37 1w5aA1 PHE 236 HB3 -0.01 -0.03 0.12 -0.04 3.06 3.10 1w5aA1 PHE 236 HD2 0.01 0.01 -0.02 -0.04 7.28 7.25 1w5aA1 PHE 236 HE2 0.03 0.04 -0.05 -0.04 7.38 7.36 1w5aA1 PHE 236 HZ 0.02 0.08 -0.15 -0.04 7.32 7.22 1w5aA1 ALA 237 H 0.03 0.08 -0.10 -0.55 8.40 7.86 1w5aA1 ALA 237 HA -0.19 0.13 0.42 -0.75 4.34 3.95 1w5aA1 ALA 237 HB3 -0.03 0.02 0.07 -0.04 1.41 1.43 1w5aA1 ASP 238 H -0.06 0.07 -0.34 -0.55 8.40 7.53 1w5aA1 ASP 238 HA -0.06 0.06 0.35 -0.75 4.63 4.23 1w5aA1 ASP 238 HB2 -0.05 0.15 0.14 -0.04 2.71 2.91 1w5aA1 ASP 238 HB3 -0.03 0.04 -0.01 -0.04 2.70 2.66 1w5aA1 VAL 239 H -0.10 0.37 -0.22 -0.55 8.24 7.74 1w5aA1 VAL 239 HA -0.05 0.02 0.34 -0.75 4.13 3.68 1w5aA1 VAL 239 HB -0.16 0.14 0.07 -0.04 2.12 2.13 1w5aA1 VAL 239 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.84 1w5aA1 VAL 239 HG23 0.03 0.08 -0.09 -0.04 0.95 0.93 1w5aA1 LYS 240 H -0.35 0.44 -0.28 -0.55 8.42 7.67 1w5aA1 LYS 240 HA -0.23 0.02 0.41 -0.75 4.32 3.77 1w5aA1 LYS 240 HB2 -0.26 0.16 0.25 -0.04 1.87 1.99 1w5aA1 LYS 240 HB3 -0.17 -0.02 -0.03 -0.04 1.79 1.52 1w5aA1 LYS 240 HG2 -0.39 -0.01 0.03 -0.04 1.46 1.06 1w5aA1 LYS 240 HG3 -0.97 0.08 0.02 -0.04 1.46 0.55 1w5aA1 LYS 240 HD2 -0.18 -0.07 0.03 -0.04 1.69 1.44 1w5aA1 LYS 240 HD3 -0.12 0.01 0.01 -0.04 1.68 1.54 1w5aA1 LYS 240 HE2 0.01 0.07 0.03 -0.04 2.99 3.07 1w5aA1 LYS 240 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.89 1w5aA1 ALA 241 H -0.12 0.56 0.01 -0.55 8.40 8.30 1w5aA1 ALA 241 HA -0.06 -0.01 0.32 -0.75 4.34 3.84 1w5aA1 ALA 241 HB3 -0.05 0.02 0.09 -0.04 1.41 1.43 1w5aA1 VAL 242 H -0.06 0.37 -0.44 -0.55 8.24 7.56 1w5aA1 VAL 242 HA -0.02 0.12 0.58 -0.75 4.13 4.06 1w5aA1 VAL 242 HB -0.02 0.05 0.03 -0.04 2.12 2.14 1w5aA1 VAL 242 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.71 1w5aA1 VAL 242 HG23 0.00 0.01 -0.09 -0.04 0.95 0.83 1w5aA1 MET 243 H -0.06 0.57 -0.00 -0.55 8.47 8.43 1w5aA1 MET 243 HA -0.03 0.03 0.51 -0.75 4.52 4.28 1w5aA1 MET 243 HB2 -0.07 0.03 -0.05 -0.04 2.15 2.02 1w5aA1 MET 243 HB3 -0.06 -0.10 -0.03 -0.04 2.03 1.80 1w5aA1 MET 243 HG2 -0.02 -0.08 0.01 -0.04 2.63 2.49 1w5aA1 MET 243 HG3 -0.04 0.08 -0.02 -0.04 2.56 2.53 1w5aA1 MET 243 HE3 -0.06 -0.01 -0.14 -0.04 2.10 1.85 1w5aA1 ASN 244 H -0.06 0.82 -0.11 -0.55 8.53 8.63 1w5aA1 ASN 244 HA -0.05 -0.05 0.35 -0.75 4.76 4.26 1w5aA1 ASN 244 HB2 -0.06 0.27 -0.01 -0.04 2.88 3.03 1w5aA1 ASN 244 HB3 -0.04 0.00 -0.10 -0.04 2.79 2.61 1w5aA1 ASN 244 HD21 -0.04 -0.02 -0.03 -0.04 7.03 6.89 1w5aA1 ASN 244 HD22 -0.07 -0.03 -0.16 -0.04 7.74 7.44 1w5aA1 ASN 245 H -0.03 0.20 -0.60 -0.55 8.53 7.56 1w5aA1 ASN 245 HA -0.02 0.22 0.83 -0.75 4.76 5.03 1w5aA1 ASN 245 HB2 -0.02 0.02 0.06 -0.04 2.88 2.91 1w5aA1 ASN 245 HB3 -0.02 -0.06 0.19 -0.04 2.79 2.86 1w5aA1 ASN 245 HD21 -0.02 -0.03 -0.11 -0.04 7.03 6.82 1w5aA1 ASN 245 HD22 -0.02 0.05 -0.09 -0.04 7.74 7.64 1w5aA1 GLY 246 H -0.02 0.50 -0.11 -0.55 8.43 8.26 1w5aA1 GLY 246 HA2 -0.00 0.06 0.48 -0.51 4.01 4.04 1w5aA1 GLY 246 HA3 -0.01 -0.04 0.33 -0.51 4.01 3.78 1w5aA1 GLY 247 H -0.01 0.45 -0.21 -0.55 8.43 8.12 1w5aA1 GLY 247 HA2 -0.01 0.13 0.25 -0.51 4.01 3.87 1w5aA1 GLY 247 HA3 -0.00 -0.06 0.44 -0.51 4.01 3.88 1w5aA1 LEU 248 H 0.02 0.02 0.29 -0.55 8.37 8.16 1w5aA1 LEU 248 HA 0.06 0.22 0.84 -0.75 4.35 4.72 1w5aA1 LEU 248 HB2 0.09 -0.00 0.09 -0.04 1.64 1.78 1w5aA1 LEU 248 HB3 0.07 -0.15 0.09 -0.04 1.64 1.62 1w5aA1 LEU 248 HG 0.31 -0.03 -0.04 -0.04 1.64 1.84 1w5aA1 LEU 248 HD13 0.08 0.01 -0.27 -0.04 0.93 0.71 1w5aA1 LEU 248 HD23 0.11 0.03 0.09 -0.04 0.89 1.09 1w5aA1 ALA 249 H 0.04 0.70 0.29 -0.55 8.40 8.88 1w5aA1 ALA 249 HA 0.03 0.31 1.00 -0.75 4.34 4.93 1w5aA1 ALA 249 HB3 0.03 -0.03 -0.24 -0.04 1.41 1.12 1w5aA1 MET 250 H 0.03 0.53 0.32 -0.55 8.47 8.80 1w5aA1 MET 250 HA 0.02 0.14 0.90 -0.75 4.52 4.82 1w5aA1 MET 250 HB2 0.02 -0.01 -0.00 -0.04 2.15 2.11 1w5aA1 MET 250 HB3 0.01 0.15 0.17 -0.04 2.03 2.32 1w5aA1 MET 250 HG2 0.00 0.18 0.14 -0.04 2.63 2.91 1w5aA1 MET 250 HG3 0.02 -0.13 -0.53 -0.04 2.56 1.88 1w5aA1 MET 250 HE3 -0.01 0.01 0.09 -0.04 2.10 2.15 1w5aA1 ILE 251 H 0.01 0.20 0.13 -0.55 8.25 8.04 1w5aA1 ILE 251 HA 0.03 0.37 1.27 -0.75 4.18 5.09 1w5aA1 ILE 251 HB 0.03 0.09 0.11 -0.04 1.89 2.08 1w5aA1 ILE 251 HG12 0.01 -0.03 -0.05 -0.04 1.49 1.38 1w5aA1 ILE 251 HG13 0.01 -0.03 -0.49 -0.04 1.21 0.66 1w5aA1 ILE 251 HG23 0.03 -0.02 -0.19 -0.04 0.93 0.72 1w5aA1 ILE 251 HD13 0.01 -0.02 -0.16 -0.04 0.88 0.67 1w5aA1 GLY 252 H 0.02 0.53 0.36 -0.55 8.43 8.80 1w5aA1 GLY 252 HA2 0.01 0.02 0.80 -0.51 4.01 4.34 1w5aA1 GLY 252 HA3 0.01 0.26 0.35 -0.51 4.01 4.12 1w5aA1 ILE 253 H 0.00 0.22 0.21 -0.55 8.25 8.13 1w5aA1 ILE 253 HA 0.01 0.39 1.15 -0.75 4.18 4.97 1w5aA1 ILE 253 HB -0.00 -0.05 0.06 -0.04 1.89 1.85 1w5aA1 ILE 253 HG12 0.01 0.10 -0.08 -0.04 1.49 1.48 1w5aA1 ILE 253 HG13 0.00 -0.09 -0.37 -0.04 1.21 0.71 1w5aA1 ILE 253 HG23 -0.01 -0.00 -0.13 -0.04 0.93 0.75 1w5aA1 ILE 253 HD13 -0.00 -0.01 -0.09 -0.04 0.88 0.74 1w5aA1 GLY 254 H 0.00 0.53 0.34 -0.55 8.43 8.76 1w5aA1 GLY 254 HA2 -0.00 0.10 0.68 -0.51 4.01 4.28 1w5aA1 GLY 254 HA3 0.00 0.17 0.39 -0.51 4.01 4.07 1w5aA1 GLU 255 H -0.00 0.33 0.26 -0.55 8.60 8.64 1w5aA1 GLU 255 HA -0.00 0.33 0.87 -0.75 4.29 4.73 1w5aA1 GLU 255 HB2 -0.01 0.05 0.02 -0.04 2.09 2.12 1w5aA1 GLU 255 HB3 -0.01 -0.01 -0.03 -0.04 1.99 1.90 1w5aA1 GLU 255 HG2 -0.00 -0.03 -0.07 -0.04 2.34 2.19 1w5aA1 GLU 255 HG3 -0.00 -0.03 -0.16 -0.04 2.34 2.11 1w5aA1 SER 256 H -0.00 0.55 0.41 -0.55 8.46 8.88 1w5aA1 SER 256 HA -0.00 0.13 0.67 -0.75 4.49 4.53 1w5aA1 SER 256 HB2 -0.00 0.15 -0.21 -0.04 3.95 3.85 1w5aA1 SER 256 HB3 -0.00 0.15 0.10 -0.04 3.93 4.14 1w5aA1 ASP 257 H 0.00 0.10 0.23 -0.55 8.40 8.18 1w5aA1 ASP 257 HA 0.00 0.29 0.98 -0.75 4.63 5.15 1w5aA1 ASP 257 HB2 0.00 0.13 0.11 -0.04 2.71 2.91 1w5aA1 ASP 257 HB3 0.00 -0.05 -0.08 -0.04 2.70 2.53 1w5aA1 SER 258 H 0.00 -0.11 0.10 -0.55 8.46 7.91 1w5aA1 SER 258 HA 0.00 0.16 0.39 -0.75 4.49 4.29 1w5aA1 SER 258 HB2 -0.00 -0.02 -0.08 -0.04 3.95 3.81 1w5aA1 SER 258 HB3 -0.00 -0.07 0.12 -0.04 3.93 3.94 1w5aA1 GLU 259 H -0.00 0.14 0.12 -0.55 8.60 8.32 1w5aA1 GLU 259 HA 0.00 0.14 0.41 -0.75 4.29 4.08 1w5aA1 GLU 259 HB2 -0.00 0.03 0.16 -0.04 2.09 2.24 1w5aA1 GLU 259 HB3 -0.00 -0.07 0.11 -0.04 1.99 1.99 1w5aA1 GLU 259 HG2 -0.00 0.00 -0.12 -0.04 2.34 2.18 1w5aA1 GLU 259 HG3 -0.00 0.03 0.06 -0.04 2.34 2.39 1w5aA1 LYS 260 H -0.00 0.10 -0.20 -0.55 8.42 7.76 1w5aA1 LYS 260 HA -0.00 0.21 0.68 -0.75 4.32 4.46 1w5aA1 LYS 260 HB2 -0.00 0.02 0.08 -0.04 1.87 1.93 1w5aA1 LYS 260 HB3 -0.01 -0.09 0.15 -0.04 1.79 1.81 1w5aA1 LYS 260 HG2 -0.01 0.07 -0.01 -0.04 1.46 1.47 1w5aA1 LYS 260 HG3 -0.01 0.05 -0.02 -0.04 1.46 1.45 1w5aA1 LYS 260 HD2 -0.00 -0.13 -0.48 -0.04 1.69 1.05 1w5aA1 LYS 260 HD3 -0.00 -0.00 -0.05 -0.04 1.68 1.59 1w5aA1 LYS 260 HE2 -0.00 0.04 -0.07 -0.04 2.99 2.91 1w5aA1 LYS 260 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.89 1w5aA1 ARG 261 H -0.00 0.62 -0.57 -0.55 8.46 7.96 1w5aA1 ARG 261 HA -0.00 -0.13 0.13 -0.75 4.34 3.58 1w5aA1 ARG 261 HB2 0.00 0.14 -0.13 -0.04 1.90 1.87 1w5aA1 ARG 261 HB3 0.00 0.26 -0.21 -0.04 1.80 1.81 1w5aA1 ARG 261 HG2 0.00 0.02 0.02 -0.04 1.67 1.67 1w5aA1 ARG 261 HG3 0.00 -0.08 -0.09 -0.04 1.67 1.46 1w5aA1 ARG 261 HD2 0.01 0.01 -0.06 -0.04 3.22 3.13 1w5aA1 ARG 261 HD3 0.00 0.16 -0.01 -0.04 3.22 3.33 1w5aA1 ALA 262 H -0.00 0.14 -0.23 -0.55 8.40 7.77 1w5aA1 ALA 262 HA 0.00 0.11 0.32 -0.75 4.34 4.02 1w5aA1 ALA 262 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.37 1w5aA1 LYS 263 H -0.01 0.06 -0.37 -0.55 8.42 7.54 1w5aA1 LYS 263 HA -0.02 0.12 0.30 -0.75 4.32 3.97 1w5aA1 LYS 263 HB2 -0.01 -0.09 0.05 -0.04 1.87 1.78 1w5aA1 LYS 263 HB3 -0.01 0.05 0.03 -0.04 1.79 1.82 1w5aA1 LYS 263 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.36 1w5aA1 LYS 263 HG3 -0.01 0.04 -0.05 -0.04 1.46 1.39 1w5aA1 LYS 263 HD2 -0.02 0.05 -0.05 -0.04 1.69 1.62 1w5aA1 LYS 263 HD3 -0.02 -0.06 -0.04 -0.04 1.68 1.52 1w5aA1 LYS 263 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.88 1w5aA1 LYS 263 HE3 -0.02 0.05 -0.03 -0.04 2.99 2.95 1w5aA1 GLU 264 H -0.00 0.55 -0.14 -0.55 8.60 8.46 1w5aA1 GLU 264 HA -0.00 0.11 0.43 -0.75 4.29 4.07 1w5aA1 GLU 264 HB2 -0.00 -0.03 -0.00 -0.04 2.09 2.02 1w5aA1 GLU 264 HB3 -0.00 0.03 -0.02 -0.04 1.99 1.96 1w5aA1 GLU 264 HG2 -0.00 0.02 -0.07 -0.04 2.34 2.25 1w5aA1 GLU 264 HG3 -0.00 0.05 -0.19 -0.04 2.34 2.15 1w5aA1 ALA 265 H -0.00 0.61 -0.18 -0.55 8.40 8.29 1w5aA1 ALA 265 HA -0.00 -0.04 0.10 -0.75 4.34 3.65 1w5aA1 ALA 265 HB3 0.00 0.04 -0.07 -0.04 1.41 1.34 1w5aA1 VAL 266 H -0.00 0.47 -0.20 -0.55 8.24 7.96 1w5aA1 VAL 266 HA 0.00 0.02 0.29 -0.75 4.13 3.69 1w5aA1 VAL 266 HB -0.01 -0.05 0.04 -0.04 2.12 2.06 1w5aA1 VAL 266 HG13 -0.02 0.10 -0.01 -0.04 0.97 1.00 1w5aA1 VAL 266 HG23 -0.01 0.04 -0.09 -0.04 0.95 0.84 1w5aA1 SER 267 H -0.01 0.29 -0.51 -0.55 8.46 7.69 1w5aA1 SER 267 HA -0.01 0.06 0.40 -0.75 4.49 4.19 1w5aA1 SER 267 HB2 -0.01 0.07 0.11 -0.04 3.95 4.08 1w5aA1 SER 267 HB3 -0.00 0.06 0.16 -0.04 3.93 4.11 1w5aA1 MET 268 H -0.00 0.63 -0.13 -0.55 8.47 8.42 1w5aA1 MET 268 HA 0.00 0.03 0.44 -0.75 4.52 4.23 1w5aA1 MET 268 HB2 0.00 0.03 0.15 -0.04 2.15 2.29 1w5aA1 MET 268 HB3 0.00 0.02 0.25 -0.04 2.03 2.26 1w5aA1 MET 268 HG2 0.00 0.11 0.08 -0.04 2.63 2.78 1w5aA1 MET 268 HG3 0.00 -0.01 0.10 -0.04 2.56 2.60 1w5aA1 MET 268 HE3 -0.00 0.04 0.06 -0.04 2.10 2.16 1w5aA1 ALA 269 H 0.00 0.53 -0.17 -0.55 8.40 8.21 1w5aA1 ALA 269 HA 0.01 -0.03 0.06 -0.75 4.34 3.62 1w5aA1 ALA 269 HB3 0.01 0.02 -0.16 -0.04 1.41 1.23 1w5aA1 LEU 270 H 0.00 0.65 -0.20 -0.55 8.37 8.28 1w5aA1 LEU 270 HA 0.01 0.02 0.43 -0.75 4.35 4.05 1w5aA1 LEU 270 HB2 -0.00 0.06 0.12 -0.04 1.64 1.78 1w5aA1 LEU 270 HB3 0.00 -0.03 -0.00 -0.04 1.64 1.57 1w5aA1 LEU 270 HG -0.00 0.01 -0.02 -0.04 1.64 1.59 1w5aA1 LEU 270 HD13 -0.01 -0.03 -0.17 -0.04 0.93 0.68 1w5aA1 LEU 270 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1w5aA1 ASN 271 H 0.00 0.32 -0.45 -0.55 8.53 7.86 1w5aA1 ASN 271 HA 0.00 0.14 0.78 -0.75 4.76 4.93 1w5aA1 ASN 271 HB2 0.00 0.11 0.13 -0.04 2.88 3.08 1w5aA1 ASN 271 HB3 0.00 -0.11 0.10 -0.04 2.79 2.75 1w5aA1 ASN 271 HD21 0.00 -0.06 -0.01 -0.04 7.03 6.92 1w5aA1 ASN 271 HD22 0.00 -0.03 0.03 -0.04 7.74 7.71 1w5aA1 SER 272 H 0.01 0.23 -0.33 -0.55 8.46 7.83 1w5aA1 SER 272 HA 0.01 0.04 0.45 -0.75 4.49 4.22 1w5aA1 SER 272 HB2 0.00 0.14 0.27 -0.04 3.95 4.32 1w5aA1 SER 272 HB3 0.01 0.18 0.30 -0.04 3.93 4.38 1w5aA1 PRO 273 HA 0.01 0.18 0.46 -0.51 4.44 4.58 1w5aA1 PRO 273 HB2 0.02 -0.05 0.07 -0.04 2.28 2.27 1w5aA1 PRO 273 HB3 0.02 0.06 0.11 -0.04 2.02 2.16 1w5aA1 PRO 273 HG2 0.01 -0.05 0.03 -0.04 2.03 1.97 1w5aA1 PRO 273 HG3 0.02 0.03 -0.11 -0.04 2.03 1.93 1w5aA1 PRO 273 HD2 0.01 0.04 0.26 -0.04 3.68 3.94 1w5aA1 PRO 273 HD3 0.01 0.25 0.16 -0.04 3.65 4.03 1w5aA1 LEU 274 H 0.00 0.07 -0.30 -0.55 8.37 7.59 1w5aA1 LEU 274 HA -0.01 -0.01 0.49 -0.75 4.35 4.06 1w5aA1 LEU 274 HB2 -0.00 -0.06 0.07 -0.04 1.64 1.61 1w5aA1 LEU 274 HB3 -0.00 0.16 -0.02 -0.04 1.64 1.74 1w5aA1 LEU 274 HG -0.02 -0.06 -0.02 -0.04 1.64 1.50 1w5aA1 LEU 274 HD13 -0.03 -0.00 -0.14 -0.04 0.93 0.72 1w5aA1 LEU 274 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.75 1w5aA1 LEU 275 H 0.00 0.28 -0.50 -0.55 8.37 7.61 1w5aA1 LEU 275 HA 0.01 0.02 0.53 -0.75 4.35 4.16 1w5aA1 LEU 275 HB2 0.01 -0.01 -0.07 -0.04 1.64 1.52 1w5aA1 LEU 275 HB3 0.01 0.18 0.13 -0.04 1.64 1.92 1w5aA1 LEU 275 HG 0.01 -0.08 -0.28 -0.04 1.64 1.26 1w5aA1 LEU 275 HD13 0.01 0.02 -0.05 -0.04 0.93 0.87 1w5aA1 LEU 275 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 1w5aA1 ASP 276 H 0.00 0.24 -0.44 -0.55 8.40 7.65 1w5aA1 ASP 276 HA 0.01 0.13 0.58 -0.75 4.63 4.59 1w5aA1 ASP 276 HB2 0.00 0.20 0.11 -0.04 2.71 2.99 1w5aA1 ASP 276 HB3 -0.00 -0.07 0.20 -0.04 2.70 2.78 1w5aA1 VAL 277 H 0.01 0.53 0.19 -0.55 8.24 8.43 1w5aA1 VAL 277 HA 0.01 0.01 0.40 -0.75 4.13 3.80 1w5aA1 VAL 277 HB 0.02 0.19 -0.05 -0.04 2.12 2.24 1w5aA1 VAL 277 HG13 0.02 -0.04 -0.48 -0.04 0.97 0.43 1w5aA1 VAL 277 HG23 0.02 0.08 -0.02 -0.04 0.95 0.99 1w5aA1 ASP 278 H 0.01 0.19 0.16 -0.55 8.40 8.22 1w5aA1 ASP 278 HA 0.01 0.08 0.63 -0.75 4.63 4.59 1w5aA1 ASP 278 HB2 0.01 0.04 0.21 -0.04 2.71 2.93 1w5aA1 ASP 278 HB3 0.01 -0.11 0.05 -0.04 2.70 2.61 1w5aA1 ILE 279 H 0.01 0.20 0.25 -0.55 8.25 8.16 1w5aA1 ILE 279 HA 0.01 0.18 0.78 -0.75 4.18 4.40 1w5aA1 ILE 279 HB 0.01 -0.01 0.07 -0.04 1.89 1.92 1w5aA1 ILE 279 HG12 0.01 -0.04 0.15 -0.04 1.49 1.56 1w5aA1 ILE 279 HG13 0.00 0.16 -0.17 -0.04 1.21 1.17 1w5aA1 ILE 279 HG23 0.01 0.06 -0.08 -0.04 0.93 0.88 1w5aA1 ILE 279 HD13 0.00 0.01 -0.02 -0.04 0.88 0.83 1w5aA1 ASP 280 H 0.01 0.00 -0.00 -0.55 8.40 7.86 1w5aA1 ASP 280 HA 0.00 0.38 0.51 -0.75 4.63 4.77 1w5aA1 ASP 280 HB2 0.00 0.03 0.05 -0.04 2.71 2.75 1w5aA1 ASP 280 HB3 0.00 0.02 0.14 -0.04 2.70 2.83 1w5aA1 GLY 281 H 0.01 0.08 -0.40 -0.55 8.43 7.57 1w5aA1 GLY 281 HA2 0.00 0.13 0.65 -0.51 4.01 4.29 1w5aA1 GLY 281 HA3 0.01 -0.04 0.25 -0.51 4.01 3.71 1w5aA1 ALA 282 H 0.01 0.35 -0.47 -0.55 8.40 7.74 1w5aA1 ALA 282 HA 0.01 0.08 0.37 -0.75 4.34 4.05 1w5aA1 ALA 282 HB3 0.01 -0.01 0.14 -0.04 1.41 1.51 1w5aA1 THR 283 H 0.01 0.28 0.33 -0.55 8.28 8.35 1w5aA1 THR 283 HA 0.01 0.08 0.55 -0.75 4.39 4.27 1w5aA1 THR 283 HB 0.00 0.05 0.23 -0.04 4.32 4.56 1w5aA1 THR 283 HG23 0.00 -0.00 -0.23 -0.04 1.22 0.95 1w5aA1 GLY 284 H 0.01 0.27 0.03 -0.55 8.43 8.20 1w5aA1 GLY 284 HA2 0.02 0.09 0.50 -0.51 4.01 4.12 1w5aA1 GLY 284 HA3 0.02 0.03 0.40 -0.51 4.01 3.95 1w5aA1 ALA 285 H 0.04 0.63 0.40 -0.55 8.40 8.92 1w5aA1 ALA 285 HA 0.04 0.25 0.79 -0.75 4.34 4.67 1w5aA1 ALA 285 HB3 0.04 0.00 -0.11 -0.04 1.41 1.30 1w5aA1 LEU 286 H 0.06 0.54 0.34 -0.55 8.37 8.77 1w5aA1 LEU 286 HA 0.09 0.25 0.96 -0.75 4.35 4.90 1w5aA1 LEU 286 HB2 0.08 -0.05 0.12 -0.04 1.64 1.74 1w5aA1 LEU 286 HB3 0.08 0.03 -0.04 -0.04 1.64 1.67 1w5aA1 LEU 286 HG 0.05 0.00 -0.30 -0.04 1.64 1.35 1w5aA1 LEU 286 HD13 0.05 0.00 -0.14 -0.04 0.93 0.81 1w5aA1 LEU 286 HD23 0.05 0.01 -0.08 -0.04 0.89 0.83 1w5aA1 ILE 287 H 0.17 0.76 0.41 -0.55 8.25 9.04 1w5aA1 ILE 287 HA 0.12 0.29 1.12 -0.75 4.18 4.96 1w5aA1 ILE 287 HB 0.25 -0.07 0.11 -0.04 1.89 2.14 1w5aA1 ILE 287 HG12 0.07 0.04 -0.22 -0.04 1.49 1.34 1w5aA1 ILE 287 HG13 0.11 0.02 -0.34 -0.04 1.21 0.96 1w5aA1 ILE 287 HG23 0.09 -0.02 -0.18 -0.04 0.93 0.78 1w5aA1 ILE 287 HD13 0.00 -0.01 -0.17 -0.04 0.88 0.67 1w5aA1 HIS 288 H 0.19 0.63 0.27 -0.55 8.41 8.94 1w5aA1 HIS 288 HA 0.11 0.17 1.08 -0.75 4.63 5.24 1w5aA1 HIS 288 HB2 0.06 0.05 -0.13 -0.04 3.26 3.21 1w5aA1 HIS 288 HB3 0.05 -0.09 0.13 -0.04 3.20 3.25 1w5aA1 HIS 288 HD2 0.06 0.10 -0.31 -0.04 6.97 6.78 1w5aA1 HIS 288 HE1 0.00 -0.08 -0.32 -0.04 7.75 7.32 1w5aA1 VAL 289 H 0.32 0.70 0.33 -0.55 8.24 9.04 1w5aA1 VAL 289 HA 0.09 0.21 0.99 -0.75 4.13 4.67 1w5aA1 VAL 289 HB 0.20 -0.04 0.24 -0.04 2.12 2.49 1w5aA1 VAL 289 HG13 0.07 -0.03 -0.15 -0.04 0.97 0.82 1w5aA1 VAL 289 HG23 0.12 -0.00 -0.03 -0.04 0.95 1.00 1w5aA1 MET 290 H 0.00 0.91 0.46 -0.55 8.47 9.29 1w5aA1 MET 290 HA 0.03 0.30 1.04 -0.75 4.52 5.14 1w5aA1 MET 290 HB2 -0.09 -0.06 0.09 -0.04 2.15 2.06 1w5aA1 MET 290 HB3 -0.07 -0.01 -0.01 -0.04 2.03 1.89 1w5aA1 MET 290 HG2 -0.30 0.02 -0.19 -0.04 2.63 2.12 1w5aA1 MET 290 HG3 -0.45 -0.04 -0.60 -0.04 2.56 1.43 1w5aA1 MET 290 HE3 -0.19 0.02 -0.15 -0.04 2.10 1.74 1w5aA1 GLY 291 H 0.02 0.55 0.38 -0.55 8.43 8.85 1w5aA1 GLY 291 HA2 0.01 0.25 0.77 -0.51 4.01 4.53 1w5aA1 GLY 291 HA3 0.02 -0.04 0.33 -0.51 4.01 3.81 1w5aA1 PRO 292 HA 0.01 0.16 0.45 -0.51 4.44 4.54 1w5aA1 PRO 292 HB2 0.01 -0.04 0.12 -0.04 2.28 2.33 1w5aA1 PRO 292 HB3 0.01 -0.02 -0.29 -0.04 2.02 1.67 1w5aA1 PRO 292 HG2 0.01 -0.14 -0.16 -0.04 2.03 1.69 1w5aA1 PRO 292 HG3 0.01 0.07 -0.15 -0.04 2.03 1.92 1w5aA1 PRO 292 HD2 0.01 0.03 -0.00 -0.04 3.68 3.68 1w5aA1 PRO 292 HD3 0.01 0.47 -0.06 -0.04 3.65 4.03 1w5aA1 GLU 293 H 0.01 0.18 0.13 -0.55 8.60 8.37 1w5aA1 GLU 293 HA 0.01 0.13 0.40 -0.75 4.29 4.08 1w5aA1 GLU 293 HB2 0.01 0.01 0.08 -0.04 2.09 2.14 1w5aA1 GLU 293 HB3 0.01 0.05 0.09 -0.04 1.99 2.10 1w5aA1 GLU 293 HG2 0.01 0.02 0.02 -0.04 2.34 2.34 1w5aA1 GLU 293 HG3 0.01 -0.05 0.12 -0.04 2.34 2.38 1w5aA1 ASP 294 H 0.01 0.05 -0.28 -0.55 8.40 7.64 1w5aA1 ASP 294 HA 0.01 0.18 0.52 -0.75 4.63 4.59 1w5aA1 ASP 294 HB2 0.01 -0.01 0.11 -0.04 2.71 2.78 1w5aA1 ASP 294 HB3 0.01 0.01 0.04 -0.04 2.70 2.72 1w5aA1 LEU 295 H 0.02 0.35 -0.67 -0.55 8.37 7.52 1w5aA1 LEU 295 HA 0.03 -0.07 0.33 -0.75 4.35 3.88 1w5aA1 LEU 295 HB2 0.03 -0.06 -0.09 -0.04 1.64 1.48 1w5aA1 LEU 295 HB3 0.04 0.12 -0.09 -0.04 1.64 1.66 1w5aA1 LEU 295 HG 0.06 -0.02 -0.53 -0.04 1.64 1.11 1w5aA1 LEU 295 HD13 0.05 -0.05 -0.10 -0.04 0.93 0.78 1w5aA1 LEU 295 HD23 0.07 -0.02 -0.28 -0.04 0.89 0.63 1w5aA1 THR 296 H 0.03 0.04 0.19 -0.55 8.28 8.00 1w5aA1 THR 296 HA 0.04 0.34 0.95 -0.75 4.39 4.96 1w5aA1 THR 296 HB 0.03 -0.03 0.14 -0.04 4.32 4.41 1w5aA1 THR 296 HG23 0.02 0.08 -0.04 -0.04 1.22 1.25 1w5aA1 LEU 297 H 0.06 0.26 0.16 -0.55 8.37 8.30 1w5aA1 LEU 297 HA 0.15 0.11 0.37 -0.75 4.35 4.22 1w5aA1 LEU 297 HB2 0.09 0.07 0.16 -0.04 1.64 1.91 1w5aA1 LEU 297 HB3 0.09 0.00 0.02 -0.04 1.64 1.71 1w5aA1 LEU 297 HG 0.25 -0.03 -0.02 -0.04 1.64 1.80 1w5aA1 LEU 297 HD13 0.21 0.01 -0.08 -0.04 0.93 1.03 1w5aA1 LEU 297 HD23 0.10 0.03 0.03 -0.04 0.89 1.00 1w5aA1 GLU 298 H 0.04 0.08 -0.22 -0.55 8.60 7.95 1w5aA1 GLU 298 HA 0.00 0.12 0.33 -0.75 4.29 3.99 1w5aA1 GLU 298 HB2 0.01 -0.03 0.00 -0.04 2.09 2.03 1w5aA1 GLU 298 HB3 -0.00 0.06 -0.02 -0.04 1.99 1.99 1w5aA1 GLU 298 HG2 0.02 -0.07 0.05 -0.04 2.34 2.30 1w5aA1 GLU 298 HG3 0.01 0.06 0.01 -0.04 2.34 2.38 1w5aA1 GLU 299 H 0.02 0.14 -0.28 -0.55 8.60 7.93 1w5aA1 GLU 299 HA -0.01 0.04 0.39 -0.75 4.29 3.95 1w5aA1 GLU 299 HB2 0.03 0.14 0.09 -0.04 2.09 2.31 1w5aA1 GLU 299 HB3 0.01 -0.04 -0.01 -0.04 1.99 1.91 1w5aA1 GLU 299 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 1w5aA1 GLU 299 HG3 0.01 -0.06 0.09 -0.04 2.34 2.34 1w5aA1 ALA 300 H 0.04 0.36 -0.18 -0.55 8.40 8.08 1w5aA1 ALA 300 HA 0.01 0.02 0.30 -0.75 4.34 3.92 1w5aA1 ALA 300 HB3 0.22 0.07 0.02 -0.04 1.41 1.67 1w5aA1 ARG 301 H -0.11 0.49 -0.28 -0.55 8.46 8.01 1w5aA1 ARG 301 HA -0.60 0.03 0.36 -0.75 4.34 3.38 1w5aA1 ARG 301 HB2 -0.11 0.10 0.08 -0.04 1.90 1.93 1w5aA1 ARG 301 HB3 -0.11 0.07 0.02 -0.04 1.80 1.73 1w5aA1 ARG 301 HG2 -0.10 -0.00 -0.05 -0.04 1.67 1.48 1w5aA1 ARG 301 HG3 -0.26 -0.03 0.04 -0.04 1.67 1.38 1w5aA1 ARG 301 HD2 -0.02 0.02 -0.03 -0.04 3.22 3.16 1w5aA1 ARG 301 HD3 -0.05 0.01 -0.03 -0.04 3.22 3.10 1w5aA1 GLU 302 H -0.10 0.44 -0.24 -0.55 8.60 8.16 1w5aA1 GLU 302 HA -0.09 0.03 0.41 -0.75 4.29 3.89 1w5aA1 GLU 302 HB2 -0.05 0.00 0.08 -0.04 2.09 2.08 1w5aA1 GLU 302 HB3 -0.05 0.10 0.09 -0.04 1.99 2.08 1w5aA1 GLU 302 HG2 -0.04 0.02 -0.26 -0.04 2.34 2.01 1w5aA1 GLU 302 HG3 -0.04 0.01 0.02 -0.04 2.34 2.29 1w5aA1 VAL 303 H -0.12 0.42 -0.35 -0.55 8.24 7.65 1w5aA1 VAL 303 HA -0.06 0.04 0.40 -0.75 4.13 3.75 1w5aA1 VAL 303 HB -0.08 0.22 0.13 -0.04 2.12 2.35 1w5aA1 VAL 303 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.74 1w5aA1 VAL 303 HG23 -0.02 0.06 -0.06 -0.04 0.95 0.89 1w5aA1 VAL 304 H -0.30 0.47 -0.06 -0.55 8.24 7.79 1w5aA1 VAL 304 HA -0.18 0.03 0.30 -0.75 4.13 3.52 1w5aA1 VAL 304 HB -0.62 0.05 0.09 -0.04 2.12 1.61 1w5aA1 VAL 304 HG13 -0.41 0.00 -0.16 -0.04 0.97 0.37 1w5aA1 VAL 304 HG23 -1.09 0.06 -0.05 -0.04 0.95 -0.17 1w5aA1 ALA 305 H -0.20 0.68 -0.14 -0.55 8.40 8.20 1w5aA1 ALA 305 HA -0.10 0.02 0.33 -0.75 4.34 3.84 1w5aA1 ALA 305 HB3 -0.09 0.00 0.05 -0.04 1.41 1.33 1w5aA1 THR 306 H -0.08 0.43 -0.34 -0.55 8.28 7.75 1w5aA1 THR 306 HA -0.04 -0.02 0.31 -0.75 4.39 3.89 1w5aA1 THR 306 HB -0.04 0.13 0.09 -0.04 4.32 4.46 1w5aA1 THR 306 HG23 -0.02 -0.02 -0.15 -0.04 1.22 0.98 1w5aA1 VAL 307 H -0.06 0.45 -0.22 -0.55 8.24 7.86 1w5aA1 VAL 307 HA -0.02 0.04 0.41 -0.75 4.13 3.81 1w5aA1 VAL 307 HB -0.04 0.05 0.06 -0.04 2.12 2.15 1w5aA1 VAL 307 HG13 0.00 -0.01 -0.24 -0.04 0.97 0.69 1w5aA1 VAL 307 HG23 -0.01 0.02 -0.07 -0.04 0.95 0.84 1w5aA1 SER 308 H -0.06 0.72 -0.08 -0.55 8.46 8.50 1w5aA1 SER 308 HA -0.02 0.01 0.24 -0.75 4.49 3.96 1w5aA1 SER 308 HB2 -0.06 0.01 0.02 -0.04 3.95 3.88 1w5aA1 SER 308 HB3 -0.05 0.07 0.09 -0.04 3.93 4.00 1w5aA1 SER 309 H -0.03 0.36 -0.36 -0.55 8.46 7.88 1w5aA1 SER 309 HA -0.01 0.06 0.40 -0.75 4.49 4.18 1w5aA1 SER 309 HB2 -0.01 -0.08 0.06 -0.04 3.95 3.87 1w5aA1 SER 309 HB3 -0.02 -0.04 0.06 -0.04 3.93 3.88 1w5aA1 ARG 310 H -0.01 0.42 -0.35 -0.55 8.46 7.96 1w5aA1 ARG 310 HA -0.00 0.02 0.57 -0.75 4.34 4.17 1w5aA1 ARG 310 HB2 -0.00 0.12 0.03 -0.04 1.90 2.00 1w5aA1 ARG 310 HB3 -0.00 -0.13 0.06 -0.04 1.80 1.68 1w5aA1 ARG 310 HG2 -0.01 0.26 0.11 -0.04 1.67 1.98 1w5aA1 ARG 310 HG3 -0.01 -0.07 0.01 -0.04 1.67 1.56 1w5aA1 ARG 310 HD2 -0.00 -0.05 -0.00 -0.04 3.22 3.12 1w5aA1 ARG 310 HD3 -0.01 -0.00 -0.17 -0.04 3.22 2.99 1w5aA1 LEU 311 H -0.00 0.28 -0.29 -0.55 8.37 7.82 1w5aA1 LEU 311 HA 0.00 0.17 0.77 -0.75 4.35 4.54 1w5aA1 LEU 311 HB2 0.00 0.06 -0.14 -0.04 1.64 1.53 1w5aA1 LEU 311 HB3 0.01 0.03 0.03 -0.04 1.64 1.67 1w5aA1 LEU 311 HG 0.00 0.19 -0.14 -0.04 1.64 1.65 1w5aA1 LEU 311 HD13 0.01 -0.03 -0.27 -0.04 0.93 0.59 1w5aA1 LEU 311 HD23 0.01 -0.02 -0.22 -0.04 0.89 0.62 1w5aA1 ASP 312 H 0.00 0.26 0.12 -0.55 8.40 8.24 1w5aA1 ASP 312 HA 0.00 0.07 0.48 -0.75 4.63 4.43 1w5aA1 ASP 312 HB2 0.00 0.20 0.16 -0.04 2.71 3.04 1w5aA1 ASP 312 HB3 0.00 0.01 0.11 -0.04 2.70 2.78 1w5aA1 PRO 313 HA 0.00 0.16 0.37 -0.51 4.44 4.45 1w5aA1 PRO 313 HB2 0.00 -0.03 0.05 -0.04 2.28 2.26 1w5aA1 PRO 313 HB3 -0.00 0.04 0.14 -0.04 2.02 2.15 1w5aA1 PRO 313 HG2 0.00 -0.02 0.02 -0.04 2.03 1.99 1w5aA1 PRO 313 HG3 -0.00 -0.01 0.08 -0.04 2.03 2.06 1w5aA1 PRO 313 HD2 0.00 0.04 0.25 -0.04 3.68 3.92 1w5aA1 PRO 313 HD3 -0.00 0.21 0.23 -0.04 3.65 4.05 1w5aA1 ASN 314 H 0.00 0.01 -0.63 -0.55 8.53 7.36 1w5aA1 ASN 314 HA 0.01 0.11 0.67 -0.75 4.76 4.79 1w5aA1 ASN 314 HB2 0.00 0.01 -0.02 -0.04 2.88 2.83 1w5aA1 ASN 314 HB3 0.00 -0.01 0.08 -0.04 2.79 2.82 1w5aA1 ASN 314 HD21 0.00 -0.04 -0.02 -0.04 7.03 6.92 1w5aA1 ASN 314 HD22 0.00 0.02 -0.01 -0.04 7.74 7.71 1w5aA1 ALA 315 H 0.01 0.68 -0.19 -0.55 8.40 8.36 1w5aA1 ALA 315 HA 0.01 0.20 0.47 -0.75 4.34 4.26 1w5aA1 ALA 315 HB3 0.01 -0.01 -0.14 -0.04 1.41 1.23 1w5aA1 THR 316 H 0.02 0.40 0.37 -0.55 8.28 8.52 1w5aA1 THR 316 HA 0.03 0.14 0.86 -0.75 4.39 4.66 1w5aA1 THR 316 HB 0.01 -0.00 0.18 -0.04 4.32 4.47 1w5aA1 THR 316 HG23 0.02 -0.03 -0.17 -0.04 1.22 1.00 1w5aA1 ILE 317 H 0.07 0.21 0.12 -0.55 8.25 8.10 1w5aA1 ILE 317 HA 0.08 0.29 1.08 -0.75 4.18 4.87 1w5aA1 ILE 317 HB 0.10 -0.04 0.06 -0.04 1.89 1.97 1w5aA1 ILE 317 HG12 0.04 0.02 -0.27 -0.04 1.49 1.23 1w5aA1 ILE 317 HG13 0.04 0.05 -0.46 -0.04 1.21 0.80 1w5aA1 ILE 317 HG23 0.13 -0.03 -0.31 -0.04 0.93 0.67 1w5aA1 ILE 317 HD13 -0.00 0.00 -0.15 -0.04 0.88 0.70 1w5aA1 ILE 318 H 0.10 0.77 0.40 -0.55 8.25 8.97 1w5aA1 ILE 318 HA 0.10 0.11 0.90 -0.75 4.18 4.54 1w5aA1 ILE 318 HB 0.05 0.02 0.16 -0.04 1.89 2.08 1w5aA1 ILE 318 HG12 0.01 -0.04 -0.13 -0.04 1.49 1.29 1w5aA1 ILE 318 HG13 0.04 -0.01 -0.30 -0.04 1.21 0.90 1w5aA1 ILE 318 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.73 1w5aA1 ILE 318 HD13 -0.01 0.06 -0.29 -0.04 0.88 0.59 1w5aA1 TRP 319 H -0.15 0.24 0.20 -0.55 7.97 7.71 1w5aA1 TRP 319 HA 0.00 0.30 0.96 -0.75 4.62 5.13 1w5aA1 TRP 319 HB2 0.02 0.02 0.05 -0.04 3.23 3.28 1w5aA1 TRP 319 HB3 0.01 0.00 -0.22 -0.04 3.23 2.98 1w5aA1 TRP 319 HD1 0.00 0.10 -0.17 -0.04 7.22 7.11 1w5aA1 TRP 319 HE1 0.00 0.02 -0.02 -0.04 10.20 10.15 1w5aA1 TRP 319 HE3 0.02 0.09 -0.32 -0.04 7.59 7.34 1w5aA1 TRP 319 HZ2 0.00 0.00 -0.05 -0.04 7.44 7.35 1w5aA1 TRP 319 HZ3 0.01 -0.08 -0.19 -0.04 7.13 6.84 1w5aA1 TRP 319 HH2 0.01 -0.04 -0.09 -0.04 7.19 7.03 1w5aA1 GLY 320 H 0.20 0.57 0.43 -0.55 8.43 9.08 1w5aA1 GLY 320 HA2 -0.31 0.11 0.68 -0.51 4.01 3.99 1w5aA1 GLY 320 HA3 -0.17 0.14 0.32 -0.51 4.01 3.79 1w5aA1 ALA 321 H -0.01 0.22 0.16 -0.55 8.40 8.23 1w5aA1 ALA 321 HA 0.22 0.46 0.94 -0.75 4.34 5.21 1w5aA1 ALA 321 HB3 0.21 -0.03 -0.04 -0.04 1.41 1.52 1w5aA1 THR 322 H 0.19 0.55 0.32 -0.55 8.28 8.79 1w5aA1 THR 322 HA 0.07 0.11 1.11 -0.75 4.39 4.92 1w5aA1 THR 322 HB 0.08 0.10 0.06 -0.04 4.32 4.52 1w5aA1 THR 322 HG23 0.08 0.00 -0.33 -0.04 1.22 0.93 1w5aA1 ILE 323 H 0.04 0.22 0.20 -0.55 8.25 8.16 1w5aA1 ILE 323 HA 0.03 0.30 0.81 -0.75 4.18 4.56 1w5aA1 ILE 323 HB 0.02 0.00 0.12 -0.04 1.89 1.99 1w5aA1 ILE 323 HG12 0.02 -0.02 -0.03 -0.04 1.49 1.42 1w5aA1 ILE 323 HG13 0.03 0.20 -0.13 -0.04 1.21 1.27 1w5aA1 ILE 323 HG23 0.01 -0.05 -0.32 -0.04 0.93 0.54 1w5aA1 ILE 323 HD13 0.03 -0.02 -0.17 -0.04 0.88 0.69 1w5aA1 ASP 324 H 0.01 0.80 0.24 -0.55 8.40 8.91 1w5aA1 ASP 324 HA 0.00 0.19 0.83 -0.75 4.63 4.90 1w5aA1 ASP 324 HB2 -0.01 0.08 -0.13 -0.04 2.71 2.61 1w5aA1 ASP 324 HB3 -0.01 -0.01 0.04 -0.04 2.70 2.68 1w5aA1 GLU 325 H 0.00 0.28 0.04 -0.55 8.60 8.38 1w5aA1 GLU 325 HA 0.00 0.00 0.40 -0.75 4.29 3.94 1w5aA1 GLU 325 HB2 0.00 0.06 0.10 -0.04 2.09 2.21 1w5aA1 GLU 325 HB3 0.00 0.02 0.10 -0.04 1.99 2.08 1w5aA1 GLU 325 HG2 0.00 -0.05 0.06 -0.04 2.34 2.31 1w5aA1 GLU 325 HG3 0.01 0.04 0.02 -0.04 2.34 2.36 1w5aA1 ASN 326 H -0.00 0.09 -0.58 -0.55 8.53 7.49 1w5aA1 ASN 326 HA -0.00 0.16 0.67 -0.75 4.76 4.84 1w5aA1 ASN 326 HB2 -0.01 0.02 -0.01 -0.04 2.88 2.85 1w5aA1 ASN 326 HB3 -0.00 0.02 0.14 -0.04 2.79 2.90 1w5aA1 ASN 326 HD21 -0.00 0.07 -0.02 -0.04 7.03 7.03 1w5aA1 ASN 326 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.69 1w5aA1 LEU 327 H -0.00 0.21 -0.48 -0.55 8.37 7.55 1w5aA1 LEU 327 HA -0.00 0.23 0.91 -0.75 4.35 4.74 1w5aA1 LEU 327 HB2 -0.00 0.31 -0.05 -0.04 1.64 1.86 1w5aA1 LEU 327 HB3 -0.00 -0.01 -0.10 -0.04 1.64 1.49 1w5aA1 LEU 327 HG -0.01 -0.00 -0.07 -0.04 1.64 1.52 1w5aA1 LEU 327 HD13 -0.01 0.02 -0.27 -0.04 0.93 0.62 1w5aA1 LEU 327 HD23 -0.01 -0.01 -0.20 -0.04 0.89 0.62 1w5aA1 GLU 328 H 0.00 0.17 -0.04 -0.55 8.60 8.19 1w5aA1 GLU 328 HA 0.00 0.04 0.40 -0.75 4.29 3.98 1w5aA1 GLU 328 HB2 0.00 0.08 0.23 -0.04 2.09 2.36 1w5aA1 GLU 328 HB3 0.00 0.00 0.07 -0.04 1.99 2.02 1w5aA1 GLU 328 HG2 0.00 0.01 -0.05 -0.04 2.34 2.26 1w5aA1 GLU 328 HG3 -0.00 -0.00 -0.44 -0.04 2.34 1.85 1w5aA1 ASN 329 H 0.00 0.31 0.39 -0.55 8.53 8.68 1w5aA1 ASN 329 HA 0.00 0.07 0.58 -0.75 4.76 4.66 1w5aA1 ASN 329 HB2 0.00 0.02 0.23 -0.04 2.88 3.09 1w5aA1 ASN 329 HB3 0.00 0.05 0.02 -0.04 2.79 2.81 1w5aA1 ASN 329 HD21 0.00 0.00 -0.05 -0.04 7.03 6.95 1w5aA1 ASN 329 HD22 0.00 0.03 -0.12 -0.04 7.74 7.61 1w5aA1 THR 330 H 0.00 0.46 0.17 -0.55 8.28 8.36 1w5aA1 THR 330 HA 0.00 0.20 0.96 -0.75 4.39 4.80 1w5aA1 THR 330 HB -0.00 0.07 0.11 -0.04 4.32 4.46 1w5aA1 THR 330 HG23 -0.00 -0.01 -0.24 -0.04 1.22 0.92 1w5aA1 VAL 331 H 0.00 0.61 0.40 -0.55 8.24 8.70 1w5aA1 VAL 331 HA 0.00 0.25 1.13 -0.75 4.13 4.76 1w5aA1 VAL 331 HB 0.01 -0.08 0.02 -0.04 2.12 2.03 1w5aA1 VAL 331 HG13 0.01 0.00 -0.20 -0.04 0.97 0.75 1w5aA1 VAL 331 HG23 0.01 -0.02 -0.12 -0.04 0.95 0.78 1w5aA1 ARG 332 H -0.01 0.98 0.44 -0.55 8.46 9.32 1w5aA1 ARG 332 HA -0.01 0.22 1.22 -0.75 4.34 5.02 1w5aA1 ARG 332 HB2 -0.02 -0.04 -0.07 -0.04 1.90 1.72 1w5aA1 ARG 332 HB3 -0.04 -0.03 0.09 -0.04 1.80 1.78 1w5aA1 ARG 332 HG2 -0.04 0.03 -0.28 -0.04 1.67 1.34 1w5aA1 ARG 332 HG3 -0.02 0.01 -0.03 -0.04 1.67 1.59 1w5aA1 ARG 332 HD2 -0.06 -0.01 -0.10 -0.04 3.22 3.00 1w5aA1 ARG 332 HD3 -0.04 0.01 -0.11 -0.04 3.22 3.04 1w5aA1 VAL 333 H -0.00 0.78 0.39 -0.55 8.24 8.86 1w5aA1 VAL 333 HA 0.02 0.28 1.13 -0.75 4.13 4.81 1w5aA1 VAL 333 HB 0.01 -0.02 -0.09 -0.04 2.12 1.98 1w5aA1 VAL 333 HG13 0.03 -0.00 -0.29 -0.04 0.97 0.67 1w5aA1 VAL 333 HG23 0.02 -0.03 -0.24 -0.04 0.95 0.66 1w5aA1 LEU 334 H 0.05 0.59 0.29 -0.55 8.37 8.75 1w5aA1 LEU 334 HA 0.02 0.20 1.03 -0.75 4.35 4.85 1w5aA1 LEU 334 HB2 -0.00 -0.02 0.02 -0.04 1.64 1.59 1w5aA1 LEU 334 HB3 0.07 -0.01 0.17 -0.04 1.64 1.82 1w5aA1 LEU 334 HG 0.08 0.02 -0.42 -0.04 1.64 1.27 1w5aA1 LEU 334 HD13 0.03 0.01 -0.05 -0.04 0.93 0.88 1w5aA1 LEU 334 HD23 0.08 0.05 -0.16 -0.04 0.89 0.82 1w5aA1 LEU 335 H 0.03 0.71 0.38 -0.55 8.37 8.94 1w5aA1 LEU 335 HA 0.06 0.22 1.02 -0.75 4.35 4.89 1w5aA1 LEU 335 HB2 0.03 0.02 0.03 -0.04 1.64 1.68 1w5aA1 LEU 335 HB3 0.03 0.02 -0.09 -0.04 1.64 1.56 1w5aA1 LEU 335 HG 0.03 0.04 -0.10 -0.04 1.64 1.57 1w5aA1 LEU 335 HD13 0.03 0.00 -0.20 -0.04 0.93 0.72 1w5aA1 LEU 335 HD23 0.01 -0.01 -0.23 -0.04 0.89 0.63 1w5aA1 VAL 336 H 0.06 0.49 0.24 -0.55 8.24 8.47 1w5aA1 VAL 336 HA 0.04 0.25 0.93 -0.75 4.13 4.60 1w5aA1 VAL 336 HB 0.07 -0.08 0.18 -0.04 2.12 2.24 1w5aA1 VAL 336 HG13 0.05 -0.01 -0.22 -0.04 0.97 0.75 1w5aA1 VAL 336 HG23 0.08 0.00 -0.28 -0.04 0.95 0.71 1w5aA1 ILE 337 H 0.03 0.67 0.25 -0.55 8.25 8.66 1w5aA1 ILE 337 HA 0.03 0.24 1.06 -0.75 4.18 4.76 1w5aA1 ILE 337 HB 0.02 -0.06 0.15 -0.04 1.89 1.96 1w5aA1 ILE 337 HG12 0.02 -0.03 -0.14 -0.04 1.49 1.30 1w5aA1 ILE 337 HG13 0.02 0.04 -0.06 -0.04 1.21 1.16 1w5aA1 ILE 337 HG23 0.02 0.03 -0.02 -0.04 0.93 0.92 1w5aA1 ILE 337 HD13 0.02 0.01 -0.23 -0.04 0.88 0.65 1w5aA1 THR 338 H 0.02 0.49 0.17 -0.55 8.28 8.42 1w5aA1 THR 338 HA 0.02 0.15 0.84 -0.75 4.39 4.64 1w5aA1 THR 338 HB 0.01 0.13 0.16 -0.04 4.32 4.58 1w5aA1 THR 338 HG23 0.02 -0.00 -0.25 -0.04 1.22 0.95 1w5aA1 GLY 339 H 0.01 0.81 0.34 -0.55 8.43 9.05 1w5aA1 GLY 339 HA2 0.01 -0.02 0.45 -0.51 4.01 3.94 1w5aA1 GLY 339 HA3 0.01 -0.01 0.55 -0.51 4.01 4.05 1w5aA1 VAL 340 H 0.03 0.54 0.04 -0.55 8.24 8.30 1w5aA1 VAL 340 HA 0.02 0.24 0.88 -0.75 4.13 4.51 1w5aA1 VAL 340 HB 0.03 -0.01 0.07 -0.04 2.12 2.16 1w5aA1 VAL 340 HG13 0.02 0.03 -0.25 -0.04 0.97 0.73 1w5aA1 VAL 340 HG23 0.04 0.05 -0.23 -0.04 0.95 0.77 1w5aA1 GLN 341 H 0.02 0.12 -0.12 -0.55 8.47 7.95 1w5aA1 GLN 341 HA 0.08 0.10 0.40 -0.75 4.36 4.18 1w5aA1 GLN 341 HB2 -0.03 0.06 0.08 -0.04 2.15 2.21 1w5aA1 GLN 341 HB3 0.02 -0.09 0.16 -0.04 2.02 2.07 1w5aA1 GLN 341 HG2 -0.01 0.01 -0.06 -0.04 2.40 2.30 1w5aA1 GLN 341 HG3 -0.04 0.05 -0.03 -0.04 2.39 2.34 1w5aA1 GLN 341 HE21 -0.01 0.10 0.04 -0.04 6.97 7.05 1w5aA1 GLN 341 HE22 -0.03 0.04 0.02 -0.04 7.69 7.69 1w5aA1 SER 342 H 0.01 0.14 -0.28 -0.55 8.46 7.79 1w5aA1 SER 342 HA -0.00 0.13 0.55 -0.75 4.49 4.41 1w5aA1 SER 342 HB2 -0.00 0.00 0.10 -0.04 3.95 4.01 1w5aA1 SER 342 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.95 1w5aA1 ARG 343 H 0.02 0.27 -0.40 -0.55 8.46 7.80 1w5aA1 ARG 343 HA 0.02 0.17 0.81 -0.75 4.34 4.58 1w5aA1 ARG 343 HB2 0.02 0.14 0.12 -0.04 1.90 2.14 1w5aA1 ARG 343 HB3 0.02 -0.10 0.27 -0.04 1.80 1.94 1w5aA1 ARG 343 HG2 0.01 -0.03 0.06 -0.04 1.67 1.66 1w5aA1 ARG 343 HG3 0.01 0.04 0.01 -0.04 1.67 1.69 1w5aA1 ARG 343 HD2 0.01 -0.22 -0.24 -0.04 3.22 2.73 1w5aA1 ARG 343 HD3 0.01 0.06 -0.05 -0.04 3.22 3.20 1w5aA1 ILE 344 H 0.05 0.37 -0.46 -0.55 8.25 7.66 1w5aA1 ILE 344 HA 0.06 0.21 0.90 -0.75 4.18 4.60 1w5aA1 ILE 344 HB 0.10 0.04 -0.04 -0.04 1.89 1.95 1w5aA1 ILE 344 HG12 0.05 -0.08 -0.10 -0.04 1.49 1.33 1w5aA1 ILE 344 HG13 0.05 -0.03 -0.06 -0.04 1.21 1.13 1w5aA1 ILE 344 HG23 0.28 -0.03 -0.25 -0.04 0.93 0.89 1w5aA1 ILE 344 HD13 0.04 0.14 -0.17 -0.04 0.88 0.84 1w5aA1 GLU 345 H 0.11 0.40 0.33 -0.55 8.60 8.90 1w5aA1 GLU 345 HA 0.14 0.16 0.87 -0.75 4.29 4.70 1w5aA1 GLU 345 HB2 0.06 0.08 -0.17 -0.04 2.09 2.02 1w5aA1 GLU 345 HB3 0.07 -0.05 0.01 -0.04 1.99 1.98 1w5aA1 GLU 345 HG2 0.08 -0.05 -0.16 -0.04 2.34 2.17 1w5aA1 GLU 345 HG3 0.05 0.02 0.06 -0.04 2.34 2.43 1w5aA1 PHE 346 H 0.28 0.20 0.12 -0.55 8.34 8.38 1w5aA1 PHE 346 HA 0.00 0.13 0.84 -0.75 4.62 4.84 1w5aA1 PHE 346 HB2 0.00 0.00 0.17 -0.04 3.15 3.29 1w5aA1 PHE 346 HB3 0.00 -0.01 -0.02 -0.04 3.06 2.99 1w5aA1 PHE 346 HD2 0.00 -0.09 -0.32 -0.04 7.28 6.83 1w5aA1 PHE 346 HE2 0.00 0.06 -0.22 -0.04 7.38 7.17 1w5aA1 PHE 346 HZ -0.00 0.02 -0.08 -0.04 7.32 7.21 1w5aA1 THR 347 H 0.02 0.56 0.31 -0.55 8.28 8.62 1w5aA1 THR 347 HA 0.06 0.20 0.91 -0.75 4.39 4.80 1w5aA1 THR 347 HB 0.03 -0.05 0.08 -0.04 4.32 4.34 1w5aA1 THR 347 HG23 0.04 0.05 -0.18 -0.04 1.22 1.09 1w5aA1 ASP 348 H 0.03 0.20 0.13 -0.55 8.40 8.20 1w5aA1 ASP 348 HA 0.01 0.14 0.45 -0.75 4.63 4.48 1w5aA1 ASP 348 HB2 0.01 -0.01 0.10 -0.04 2.71 2.77 1w5aA1 ASP 348 HB3 0.02 0.01 0.14 -0.04 2.70 2.83 1w5aA1 THR 349 H 0.00 0.07 -0.75 -0.55 8.28 7.06 1w5aA1 THR 349 HA 0.01 0.11 0.75 -0.75 4.39 4.50 1w5aA1 THR 349 HB 0.01 0.05 -0.07 -0.04 4.32 4.26 1w5aA1 THR 349 HG23 0.01 0.00 0.03 -0.04 1.22 1.21 1w5aA1 GLY 350 H -0.02 0.44 -0.07 -0.55 8.43 8.23 1w5aA1 GLY 350 HA2 -0.07 -0.02 0.28 -0.51 4.01 3.69 1w5aA1 GLY 350 HA3 -0.04 0.20 0.89 -0.51 4.01 4.55 1w5aA1 LEU 351 H -0.09 0.08 0.18 -0.55 8.37 8.00 1w5aA1 LEU 351 HA -0.10 0.21 0.79 -0.75 4.35 4.50 1w5aA1 LEU 351 HB2 -0.06 -0.00 0.11 -0.04 1.64 1.64 1w5aA1 LEU 351 HB3 -0.05 0.10 0.04 -0.04 1.64 1.68 1w5aA1 LEU 351 HG -0.21 -0.16 0.02 -0.04 1.64 1.25 1w5aA1 LEU 351 HD13 -0.10 0.01 -0.04 -0.04 0.93 0.76 1w5aA1 LEU 351 HD23 -0.56 0.01 -0.07 -0.04 0.89 0.23 1w5aA1 LYS 352 H 0.03 0.52 0.37 -0.55 8.42 8.79 1w5aA1 LYS 352 HA 0.01 0.14 0.92 -0.75 4.32 4.64 1w5aA1 LYS 352 HB2 0.03 -0.04 0.02 -0.04 1.87 1.84 1w5aA1 LYS 352 HB3 0.02 0.11 -0.06 -0.04 1.79 1.81 1w5aA1 LYS 352 HG2 0.01 0.05 -0.09 -0.04 1.46 1.38 1w5aA1 LYS 352 HG3 0.01 -0.02 -0.53 -0.04 1.46 0.87 1w5aA1 LYS 352 HD2 0.02 -0.06 -0.12 -0.04 1.69 1.49 1w5aA1 LYS 352 HD3 0.02 0.05 -0.08 -0.04 1.68 1.63 1w5aA1 LYS 352 HE2 0.01 -0.04 -0.08 -0.04 2.99 2.84 1w5aA1 LYS 352 HE3 0.01 0.04 -0.08 -0.04 2.99 2.91 1w5aA1 ARG 353 H 0.02 0.09 0.13 -0.55 8.46 8.15 1w5aA1 ARG 353 HA 0.03 0.20 0.67 -0.75 4.34 4.48 1w5aA1 ARG 353 HB2 0.01 -0.09 0.15 -0.04 1.90 1.94 1w5aA1 ARG 353 HB3 0.02 0.12 0.06 -0.04 1.80 1.96 1w5aA1 ARG 353 HG2 0.02 0.14 0.07 -0.04 1.67 1.85 1w5aA1 ARG 353 HG3 0.01 -0.12 0.06 -0.04 1.67 1.59 1w5aA1 ARG 353 HD2 0.01 -0.00 -0.27 -0.04 3.22 2.92 1w5aA1 ARG 353 HD3 0.01 -0.06 -0.03 -0.04 3.22 3.10 1w5aA1 LYS 354 H 0.03 0.34 -0.06 -0.55 8.42 8.17 1w5aA1 LYS 354 HA 0.02 -0.05 0.25 -0.75 4.32 3.79 1w5aA1 LYS 354 HB2 0.02 -0.10 0.02 -0.04 1.87 1.77 1w5aA1 LYS 354 HB3 0.01 0.04 0.05 -0.04 1.79 1.85 1w5aA1 LYS 354 HG2 0.02 -0.08 -0.14 -0.04 1.46 1.22 1w5aA1 LYS 354 HG3 0.03 -0.09 -0.44 -0.04 1.46 0.92 1w5aA1 LYS 354 HD2 0.02 0.36 -0.02 -0.04 1.69 2.00 1w5aA1 LYS 354 HD3 0.01 -0.05 0.04 -0.04 1.68 1.64 1w5aA1 LYS 354 HE2 0.02 0.05 -0.06 -0.04 2.99 2.95 1w5aA1 LYS 354 HE3 0.00 -0.05 0.03 -0.04 2.99 2.93