============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 8 1.000 69.669 -5.132 -42.522 -99.200 -91.000 PHE 13 1.000 63.578 -2.964 -40.689 -99.200 -91.000 TYR 28 0.840 57.337 13.278 -47.307 -99.200 -91.000 PHE 39 1.000 62.824 0.283 -48.322 -99.200 -91.000 HIS 45 0.900 59.214 7.031 -36.956 -99.200 -91.000 PHE 50 1.000 52.748 -0.239 -37.095 -99.200 -91.000 TYR 52 0.840 56.451 4.993 -27.064 -99.200 -91.000 HIS 54 0.900 43.520 -1.917 -28.654 -99.200 -91.000 PHE 56 1.000 50.934 4.376 -25.932 -99.200 -91.000 TRP 68 1.040 46.906 16.038 -41.333 -99.200 -91.000 TRP6 68 1.020 47.444 17.374 -39.439 -99.200 -91.000 PHE 85 1.000 55.519 20.350 -39.846 -99.200 -91.000 TYR 90 0.840 45.709 11.800 -27.561 -99.200 -91.000 TYR 92 0.840 42.866 7.628 -27.327 -99.200 -91.000 PHE 97 1.000 47.662 14.575 -30.916 -99.200 -91.000 HIS 108 0.900 71.203 17.772 -25.776 -99.200 -91.000 TYR 110 0.840 66.273 12.179 -34.850 -99.200 -91.000 TYR 111 0.840 63.731 16.494 -26.614 -99.200 -91.000 HIS 124 0.900 56.338 13.436 -23.070 -99.200 -91.000 HIS 126 0.900 60.514 7.550 -25.116 -99.200 -91.000 PHE 128 1.000 62.608 4.427 -27.696 -99.200 -91.000 PHE 130 1.000 69.341 2.194 -35.320 -99.200 -91.000 TYR 141 0.840 63.088 8.879 -20.050 -99.200 -91.000 PHE 156 1.000 72.714 -2.882 -27.989 -99.200 -91.000 TRP 168 1.040 76.721 0.901 -37.245 -99.200 -91.000 TRP6 168 1.020 74.535 1.634 -36.603 -99.200 -91.000 PHE 171 1.000 70.620 3.034 -40.906 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hw4C1 PRO -3 HA 0.01 -0.10 0.20 -0.51 4.44 4.04 3hw4C1 PRO -3 HB2 0.01 -0.03 -0.12 -0.04 2.28 2.09 3hw4C1 PRO -3 HB3 0.01 -0.02 0.02 -0.04 2.02 1.98 3hw4C1 PRO -3 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 3hw4C1 PRO -3 HG3 0.01 -0.01 0.02 -0.04 2.03 2.00 3hw4C1 PRO -3 HD2 0.01 0.00 0.05 -0.04 3.68 3.70 3hw4C1 PRO -3 HD3 0.01 -0.02 0.04 -0.04 3.65 3.64 3hw4C1 LEU -2 H 0.01 0.17 0.05 -0.55 8.37 8.06 3hw4C1 LEU -2 HA 0.01 0.25 0.86 -0.75 4.35 4.72 3hw4C1 LEU -2 HB2 0.01 0.02 -0.01 -0.04 1.64 1.62 3hw4C1 LEU -2 HB3 0.01 -0.07 0.18 -0.04 1.64 1.71 3hw4C1 LEU -2 HG 0.01 0.07 -0.13 -0.04 1.64 1.55 3hw4C1 LEU -2 HD13 0.00 -0.00 0.05 -0.04 0.93 0.94 3hw4C1 LEU -2 HD23 0.00 -0.03 0.02 -0.04 0.89 0.84 3hw4C1 GLY -1 H 0.02 0.23 0.05 -0.55 8.43 8.18 3hw4C1 GLY -1 HA2 0.03 0.06 0.48 -0.51 4.01 4.07 3hw4C1 GLY -1 HA3 0.04 0.04 0.27 -0.51 4.01 3.86 3hw4C1 SER 0 H 0.05 0.09 0.15 -0.55 8.46 8.21 3hw4C1 SER 0 HA 0.04 0.29 0.83 -0.75 4.49 4.90 3hw4C1 SER 0 HB2 0.06 -0.03 0.15 -0.04 3.95 4.08 3hw4C1 SER 0 HB3 0.04 0.15 0.09 -0.04 3.93 4.17 3hw4C1 MET 1 H 0.06 0.23 0.15 -0.55 8.47 8.36 3hw4C1 MET 1 HA 0.09 0.12 0.44 -0.75 4.52 4.42 3hw4C1 MET 1 HB2 0.03 0.07 0.08 -0.04 2.15 2.30 3hw4C1 MET 1 HB3 0.09 -0.03 0.07 -0.04 2.03 2.11 3hw4C1 MET 1 HG2 0.06 -0.02 -0.20 -0.04 2.63 2.43 3hw4C1 MET 1 HG3 0.11 0.06 -0.19 -0.04 2.56 2.50 3hw4C1 MET 1 HE3 -0.23 0.01 -0.04 -0.04 2.10 1.80 3hw4C1 GLU 2 H 0.12 0.10 -0.12 -0.55 8.60 8.16 3hw4C1 GLU 2 HA 0.27 0.11 0.31 -0.75 4.29 4.24 3hw4C1 GLU 2 HB2 0.16 0.06 0.02 -0.04 2.09 2.29 3hw4C1 GLU 2 HB3 0.11 -0.02 0.03 -0.04 1.99 2.08 3hw4C1 GLU 2 HG2 0.18 0.02 -0.27 -0.04 2.34 2.23 3hw4C1 GLU 2 HG3 0.34 0.01 -0.08 -0.04 2.34 2.57 3hw4C1 ASP 3 H 0.10 0.04 -0.22 -0.55 8.40 7.78 3hw4C1 ASP 3 HA 0.06 0.08 0.42 -0.75 4.63 4.44 3hw4C1 ASP 3 HB2 0.07 0.01 0.08 -0.04 2.71 2.82 3hw4C1 ASP 3 HB3 0.05 0.07 -0.03 -0.04 2.70 2.75 3hw4C1 PHE 4 H 0.19 0.41 -0.28 -0.55 8.34 8.12 3hw4C1 PHE 4 HA -0.01 0.06 0.41 -0.75 4.62 4.32 3hw4C1 PHE 4 HB2 -0.01 0.02 0.02 -0.04 3.15 3.14 3hw4C1 PHE 4 HB3 -0.02 0.05 0.15 -0.04 3.06 3.21 3hw4C1 PHE 4 HD2 -0.04 0.02 -0.13 -0.04 7.28 7.10 3hw4C1 PHE 4 HE2 -0.05 0.01 -0.14 -0.04 7.38 7.16 3hw4C1 PHE 4 HZ -0.12 0.05 -0.01 -0.04 7.32 7.20 3hw4C1 VAL 5 H 0.15 0.59 -0.10 -0.55 8.24 8.33 3hw4C1 VAL 5 HA 0.10 -0.00 0.32 -0.75 4.13 3.79 3hw4C1 VAL 5 HB -0.04 0.11 0.15 -0.04 2.12 2.30 3hw4C1 VAL 5 HG13 -0.97 -0.01 -0.21 -0.04 0.97 -0.25 3hw4C1 VAL 5 HG23 -0.06 0.01 -0.04 -0.04 0.95 0.83 3hw4C1 ARG 6 H 0.03 0.52 -0.11 -0.55 8.46 8.35 3hw4C1 ARG 6 HA 0.02 0.03 0.33 -0.75 4.34 3.97 3hw4C1 ARG 6 HB2 0.04 0.04 0.05 -0.04 1.90 1.99 3hw4C1 ARG 6 HB3 0.05 -0.02 0.06 -0.04 1.80 1.84 3hw4C1 ARG 6 HG2 0.19 -0.06 -0.04 -0.04 1.67 1.73 3hw4C1 ARG 6 HG3 0.17 0.27 0.07 -0.04 1.67 2.14 3hw4C1 ARG 6 HD2 0.09 -0.02 -0.07 -0.04 3.22 3.17 3hw4C1 ARG 6 HD3 0.09 0.00 -0.03 -0.04 3.22 3.24 3hw4C1 GLN 7 H -0.13 0.30 -0.42 -0.55 8.47 7.67 3hw4C1 GLN 7 HA -0.10 0.07 0.68 -0.75 4.36 4.26 3hw4C1 GLN 7 HB2 -0.20 0.07 0.16 -0.04 2.15 2.13 3hw4C1 GLN 7 HB3 -0.16 -0.05 -0.06 -0.04 2.02 1.71 3hw4C1 GLN 7 HG2 -0.05 -0.04 0.01 -0.04 2.40 2.28 3hw4C1 GLN 7 HG3 -0.04 -0.01 -0.00 -0.04 2.39 2.29 3hw4C1 GLN 7 HE21 0.01 -0.06 -0.07 -0.04 6.97 6.80 3hw4C1 GLN 7 HE22 0.00 -0.02 -0.05 -0.04 7.69 7.58 3hw4C1 CYS 8 H -0.47 0.58 0.03 -0.55 8.50 8.08 3hw4C1 CYS 8 HA -0.45 0.05 0.48 -0.75 4.58 3.91 3hw4C1 CYS 8 HB2 -1.48 -0.04 0.04 -0.04 2.97 1.44 3hw4C1 CYS 8 HB3 -0.95 0.00 0.05 -0.04 2.97 2.03 3hw4C1 PHE 9 H -0.08 0.52 -0.07 -0.55 8.34 8.16 3hw4C1 PHE 9 HA -0.10 0.13 0.90 -0.75 4.62 4.80 3hw4C1 PHE 9 HB2 -0.14 0.05 -0.03 -0.04 3.15 3.00 3hw4C1 PHE 9 HB3 -0.08 -0.10 -0.01 -0.04 3.06 2.83 3hw4C1 PHE 9 HD2 -0.13 0.07 -0.01 -0.04 7.28 7.17 3hw4C1 PHE 9 HE2 0.02 -0.03 -0.12 -0.04 7.38 7.22 3hw4C1 PHE 9 HZ 0.11 -0.01 -0.08 -0.04 7.32 7.30 3hw4C1 ASN 10 H 0.05 0.09 0.13 -0.55 8.53 8.26 3hw4C1 ASN 10 HA -0.02 0.22 0.48 -0.75 4.76 4.68 3hw4C1 ASN 10 HB2 -0.03 0.12 0.13 -0.04 2.88 3.05 3hw4C1 ASN 10 HB3 -0.01 -0.00 0.18 -0.04 2.79 2.92 3hw4C1 ASN 10 HD21 -0.05 -0.01 0.02 -0.04 7.03 6.94 3hw4C1 ASN 10 HD22 -0.04 0.12 0.07 -0.04 7.74 7.85 3hw4C1 PRO 11 HA 0.02 0.11 0.29 -0.51 4.44 4.36 3hw4C1 PRO 11 HB2 0.00 0.01 0.07 -0.04 2.28 2.32 3hw4C1 PRO 11 HB3 0.01 0.07 0.13 -0.04 2.02 2.19 3hw4C1 PRO 11 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 3hw4C1 PRO 11 HG3 -0.01 0.13 0.11 -0.04 2.03 2.23 3hw4C1 PRO 11 HD2 -0.02 0.04 0.20 -0.04 3.68 3.86 3hw4C1 PRO 11 HD3 -0.02 0.20 0.24 -0.04 3.65 4.03 3hw4C1 MET 12 H -0.03 0.12 -0.27 -0.55 8.47 7.74 3hw4C1 MET 12 HA -0.02 0.10 0.51 -0.75 4.52 4.36 3hw4C1 MET 12 HB2 -0.07 0.02 0.08 -0.04 2.15 2.13 3hw4C1 MET 12 HB3 -0.15 0.01 -0.00 -0.04 2.03 1.85 3hw4C1 MET 12 HG2 -0.05 -0.03 0.04 -0.04 2.63 2.54 3hw4C1 MET 12 HG3 -0.05 0.02 0.02 -0.04 2.56 2.50 3hw4C1 MET 12 HE3 -0.25 0.00 -0.03 -0.04 2.10 1.78 3hw4C1 ILE 13 H -0.05 0.13 -0.13 -0.55 8.25 7.64 3hw4C1 ILE 13 HA -0.03 0.06 0.38 -0.75 4.18 3.84 3hw4C1 ILE 13 HB 0.05 0.12 0.05 -0.04 1.89 2.07 3hw4C1 ILE 13 HG12 -0.09 -0.09 0.06 -0.04 1.49 1.33 3hw4C1 ILE 13 HG13 0.06 -0.01 0.05 -0.04 1.21 1.27 3hw4C1 ILE 13 HG23 -0.06 -0.00 -0.08 -0.04 0.93 0.75 3hw4C1 ILE 13 HD13 -0.10 0.02 -0.09 -0.04 0.88 0.67 3hw4C1 VAL 14 H 0.02 0.47 -0.33 -0.55 8.24 7.85 3hw4C1 VAL 14 HA 0.00 -0.00 0.20 -0.75 4.13 3.58 3hw4C1 VAL 14 HB 0.06 0.07 0.05 -0.04 2.12 2.27 3hw4C1 VAL 14 HG13 0.24 -0.02 -0.15 -0.04 0.97 0.99 3hw4C1 VAL 14 HG23 0.02 0.04 -0.17 -0.04 0.95 0.80 3hw4C1 GLU 15 H 0.04 0.64 -0.11 -0.55 8.60 8.63 3hw4C1 GLU 15 HA 0.07 -0.02 0.51 -0.75 4.29 4.10 3hw4C1 GLU 15 HB2 0.03 0.06 0.16 -0.04 2.09 2.31 3hw4C1 GLU 15 HB3 0.03 0.06 0.16 -0.04 1.99 2.19 3hw4C1 GLU 15 HG2 0.04 -0.01 -0.06 -0.04 2.34 2.27 3hw4C1 GLU 15 HG3 0.04 -0.06 0.10 -0.04 2.34 2.38 3hw4C1 LEU 16 H 0.04 0.72 -0.09 -0.55 8.37 8.50 3hw4C1 LEU 16 HA 0.07 0.00 0.53 -0.75 4.35 4.20 3hw4C1 LEU 16 HB2 0.09 0.06 0.13 -0.04 1.64 1.88 3hw4C1 LEU 16 HB3 0.13 -0.06 0.04 -0.04 1.64 1.71 3hw4C1 LEU 16 HG 0.05 0.01 0.05 -0.04 1.64 1.70 3hw4C1 LEU 16 HD13 0.13 -0.02 -0.07 -0.04 0.93 0.93 3hw4C1 LEU 16 HD23 0.10 0.01 0.06 -0.04 0.89 1.02 3hw4C1 ALA 17 H 0.08 0.74 -0.13 -0.55 8.40 8.55 3hw4C1 ALA 17 HA 0.12 -0.01 0.40 -0.75 4.34 4.10 3hw4C1 ALA 17 HB3 0.15 0.02 0.02 -0.04 1.41 1.56 3hw4C1 GLU 18 H 0.17 0.67 -0.10 -0.55 8.60 8.80 3hw4C1 GLU 18 HA -0.01 -0.05 0.46 -0.75 4.29 3.95 3hw4C1 GLU 18 HB2 0.06 0.17 0.23 -0.04 2.09 2.51 3hw4C1 GLU 18 HB3 0.00 -0.06 0.04 -0.04 1.99 1.93 3hw4C1 GLU 18 HG2 -0.05 -0.12 0.04 -0.04 2.34 2.16 3hw4C1 GLU 18 HG3 0.21 0.42 0.06 -0.04 2.34 2.99 3hw4C1 LYS 19 H 0.07 0.65 -0.07 -0.55 8.42 8.51 3hw4C1 LYS 19 HA 0.04 -0.01 0.45 -0.75 4.32 4.04 3hw4C1 LYS 19 HB2 0.06 0.12 0.17 -0.04 1.87 2.18 3hw4C1 LYS 19 HB3 0.04 -0.07 0.05 -0.04 1.79 1.77 3hw4C1 LYS 19 HG2 0.04 0.21 0.12 -0.04 1.46 1.80 3hw4C1 LYS 19 HG3 0.04 -0.04 -0.02 -0.04 1.46 1.41 3hw4C1 LYS 19 HD2 0.03 -0.02 0.01 -0.04 1.69 1.66 3hw4C1 LYS 19 HD3 0.03 -0.03 0.04 -0.04 1.68 1.67 3hw4C1 LYS 19 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.97 3hw4C1 LYS 19 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 3hw4C1 ALA 20 H 0.09 0.61 -0.17 -0.55 8.40 8.38 3hw4C1 ALA 20 HA 0.10 0.00 0.40 -0.75 4.34 4.08 3hw4C1 ALA 20 HB3 0.11 0.01 0.07 -0.04 1.41 1.56 3hw4C1 MET 21 H 0.09 0.44 -0.24 -0.55 8.47 8.21 3hw4C1 MET 21 HA 0.13 0.04 0.65 -0.75 4.52 4.58 3hw4C1 MET 21 HB2 0.00 0.11 0.10 -0.04 2.15 2.33 3hw4C1 MET 21 HB3 0.01 -0.08 -0.18 -0.04 2.03 1.74 3hw4C1 MET 21 HG2 0.07 -0.04 -0.08 -0.04 2.63 2.53 3hw4C1 MET 21 HG3 0.11 0.29 0.01 -0.04 2.56 2.94 3hw4C1 MET 21 HE3 0.03 0.01 -0.19 -0.04 2.10 1.91 3hw4C1 LYS 22 H 0.04 0.58 -0.05 -0.55 8.42 8.44 3hw4C1 LYS 22 HA 0.02 0.08 0.35 -0.75 4.32 4.01 3hw4C1 LYS 22 HB2 0.02 0.09 0.19 -0.04 1.87 2.13 3hw4C1 LYS 22 HB3 0.01 -0.07 0.06 -0.04 1.79 1.75 3hw4C1 LYS 22 HG2 -0.01 -0.00 0.04 -0.04 1.46 1.45 3hw4C1 LYS 22 HG3 -0.00 0.24 0.06 -0.04 1.46 1.72 3hw4C1 LYS 22 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 3hw4C1 LYS 22 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.59 3hw4C1 LYS 22 HE2 -0.01 -0.05 -0.05 -0.04 2.99 2.84 3hw4C1 LYS 22 HE3 0.01 0.01 -0.17 -0.04 2.99 2.80 3hw4C1 GLU 23 H 0.05 0.40 -0.24 -0.55 8.60 8.26 3hw4C1 GLU 23 HA -0.03 0.09 0.54 -0.75 4.29 4.13 3hw4C1 GLU 23 HB2 -0.11 -0.04 0.16 -0.04 2.09 2.06 3hw4C1 GLU 23 HB3 -0.02 -0.05 0.11 -0.04 1.99 1.98 3hw4C1 GLU 23 HG2 0.03 0.21 0.12 -0.04 2.34 2.66 3hw4C1 GLU 23 HG3 -0.01 0.16 0.04 -0.04 2.34 2.49 3hw4C1 TYR 24 H 0.18 0.31 -0.43 -0.55 8.29 7.80 3hw4C1 TYR 24 HA 0.01 0.17 0.80 -0.75 4.56 4.79 3hw4C1 TYR 24 HB2 0.00 0.04 0.15 -0.04 3.06 3.21 3hw4C1 TYR 24 HB3 -0.00 -0.06 0.19 -0.04 2.98 3.07 3hw4C1 TYR 24 HD2 0.00 0.15 0.08 -0.04 7.15 7.35 3hw4C1 TYR 24 HE2 -0.00 -0.02 0.01 -0.04 6.85 6.80 3hw4C1 GLY 25 H 0.05 0.63 -0.29 -0.55 8.43 8.26 3hw4C1 GLY 25 HA2 0.02 0.04 0.38 -0.51 4.01 3.94 3hw4C1 GLY 25 HA3 0.03 -0.01 0.46 -0.51 4.01 3.98 3hw4C1 GLU 26 H 0.09 0.22 -0.48 -0.55 8.60 7.88 3hw4C1 GLU 26 HA 0.01 0.06 0.64 -0.75 4.29 4.24 3hw4C1 GLU 26 HB2 0.03 0.03 0.02 -0.04 2.09 2.14 3hw4C1 GLU 26 HB3 0.00 -0.11 0.01 -0.04 1.99 1.85 3hw4C1 GLU 26 HG2 0.01 -0.04 0.01 -0.04 2.34 2.27 3hw4C1 GLU 26 HG3 0.05 0.18 -0.08 -0.04 2.34 2.45 3hw4C1 ASP 27 H -0.02 0.13 0.12 -0.55 8.40 8.08 3hw4C1 ASP 27 HA -0.07 0.27 0.72 -0.75 4.63 4.80 3hw4C1 ASP 27 HB2 -0.03 0.17 -0.00 -0.04 2.71 2.80 3hw4C1 ASP 27 HB3 -0.04 -0.13 0.15 -0.04 2.70 2.63 3hw4C1 PRO 28 HA -0.39 0.10 0.34 -0.51 4.44 3.97 3hw4C1 PRO 28 HB2 -0.62 0.01 0.02 -0.04 2.28 1.65 3hw4C1 PRO 28 HB3 -2.35 0.04 0.01 -0.04 2.02 -0.31 3hw4C1 PRO 28 HG2 -0.40 0.06 0.07 -0.04 2.03 1.73 3hw4C1 PRO 28 HG3 -0.51 0.09 0.03 -0.04 2.03 1.60 3hw4C1 PRO 28 HD2 -0.18 0.09 0.20 -0.04 3.68 3.76 3hw4C1 PRO 28 HD3 -0.15 0.36 0.15 -0.04 3.65 3.96 3hw4C1 LYS 29 H -0.14 0.15 -0.26 -0.55 8.42 7.62 3hw4C1 LYS 29 HA -0.02 0.02 0.16 -0.75 4.32 3.72 3hw4C1 LYS 29 HB2 -0.02 0.06 -0.18 -0.04 1.87 1.68 3hw4C1 LYS 29 HB3 -0.01 -0.00 0.07 -0.04 1.79 1.81 3hw4C1 LYS 29 HG2 -0.03 0.02 -0.01 -0.04 1.46 1.40 3hw4C1 LYS 29 HG3 -0.07 -0.07 0.02 -0.04 1.46 1.30 3hw4C1 LYS 29 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.58 3hw4C1 LYS 29 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.62 3hw4C1 LYS 29 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 3hw4C1 LYS 29 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87 3hw4C1 ILE 30 H -0.05 0.20 -0.40 -0.55 8.25 7.45 3hw4C1 ILE 30 HA 0.00 0.19 0.92 -0.75 4.18 4.54 3hw4C1 ILE 30 HB -0.02 -0.00 0.15 -0.04 1.89 1.98 3hw4C1 ILE 30 HG12 -0.01 0.05 0.00 -0.04 1.49 1.49 3hw4C1 ILE 30 HG13 -0.01 0.05 -0.10 -0.04 1.21 1.11 3hw4C1 ILE 30 HG23 -0.00 0.01 -0.05 -0.04 0.93 0.85 3hw4C1 ILE 30 HD13 -0.02 -0.04 -0.07 -0.04 0.88 0.70 3hw4C1 GLU 31 H -0.02 0.55 0.04 -0.55 8.60 8.62 3hw4C1 GLU 31 HA 0.02 0.12 0.56 -0.75 4.29 4.23 3hw4C1 GLU 31 HB2 -0.00 0.11 0.11 -0.04 2.09 2.26 3hw4C1 GLU 31 HB3 0.02 -0.07 0.16 -0.04 1.99 2.06 3hw4C1 GLU 31 HG2 -0.00 -0.02 -0.09 -0.04 2.34 2.19 3hw4C1 GLU 31 HG3 -0.01 -0.00 0.04 -0.04 2.34 2.34 3hw4C1 THR 32 H 0.06 0.41 -0.07 -0.55 8.28 8.13 3hw4C1 THR 32 HA 0.20 0.23 -0.01 -0.75 4.39 4.06 3hw4C1 THR 32 HB 0.10 -0.02 0.02 -0.04 4.32 4.39 3hw4C1 THR 32 HG23 0.21 -0.06 -0.09 -0.04 1.22 1.24 3hw4C1 ASN 33 H 0.10 0.18 -0.01 -0.55 8.53 8.26 3hw4C1 ASN 33 HA 0.25 0.08 0.58 -0.75 4.76 4.91 3hw4C1 ASN 33 HB2 0.08 0.04 0.05 -0.04 2.88 3.01 3hw4C1 ASN 33 HB3 0.19 0.09 0.01 -0.04 2.79 3.05 3hw4C1 ASN 33 HD21 0.09 0.02 -0.07 -0.04 7.03 7.03 3hw4C1 ASN 33 HD22 0.18 -0.04 -0.04 -0.04 7.74 7.80 3hw4C1 LYS 34 H 0.11 0.14 -0.28 -0.55 8.42 7.84 3hw4C1 LYS 34 HA 0.10 0.07 0.45 -0.75 4.32 4.19 3hw4C1 LYS 34 HB2 0.03 -0.00 0.06 -0.04 1.87 1.92 3hw4C1 LYS 34 HB3 0.06 0.16 0.08 -0.04 1.79 2.06 3hw4C1 LYS 34 HG2 0.04 0.00 -0.15 -0.04 1.46 1.31 3hw4C1 LYS 34 HG3 0.01 -0.01 0.04 -0.04 1.46 1.45 3hw4C1 LYS 34 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 3hw4C1 LYS 34 HD3 -0.06 0.03 -0.03 -0.04 1.68 1.58 3hw4C1 LYS 34 HE2 -0.11 0.04 0.00 -0.04 2.99 2.88 3hw4C1 LYS 34 HE3 -0.10 0.01 -0.00 -0.04 2.99 2.85 3hw4C1 PHE 35 H 0.25 0.34 -0.24 -0.55 8.34 8.14 3hw4C1 PHE 35 HA 0.01 0.05 0.33 -0.75 4.62 4.26 3hw4C1 PHE 35 HB2 0.03 0.09 0.05 -0.04 3.15 3.28 3hw4C1 PHE 35 HB3 0.04 0.19 0.12 -0.04 3.06 3.37 3hw4C1 PHE 35 HD2 0.02 -0.00 -0.07 -0.04 7.28 7.19 3hw4C1 PHE 35 HE2 0.01 0.02 -0.08 -0.04 7.38 7.29 3hw4C1 PHE 35 HZ 0.01 0.03 -0.08 -0.04 7.32 7.24 3hw4C1 ALA 36 H 0.13 0.46 -0.13 -0.55 8.40 8.32 3hw4C1 ALA 36 HA -0.26 0.02 0.48 -0.75 4.34 3.83 3hw4C1 ALA 36 HB3 -0.11 0.02 0.05 -0.04 1.41 1.32 3hw4C1 ALA 37 H 0.27 0.57 -0.20 -0.55 8.40 8.49 3hw4C1 ALA 37 HA 0.40 0.01 0.51 -0.75 4.34 4.51 3hw4C1 ALA 37 HB3 0.20 0.03 0.11 -0.04 1.41 1.70 3hw4C1 ILE 38 H 0.09 0.64 -0.13 -0.55 8.25 8.30 3hw4C1 ILE 38 HA 0.08 0.01 0.52 -0.75 4.18 4.05 3hw4C1 ILE 38 HB 0.11 0.09 0.13 -0.04 1.89 2.18 3hw4C1 ILE 38 HG12 0.02 -0.03 0.00 -0.04 1.49 1.44 3hw4C1 ILE 38 HG13 0.05 -0.00 0.04 -0.04 1.21 1.26 3hw4C1 ILE 38 HG23 0.09 -0.01 -0.11 -0.04 0.93 0.87 3hw4C1 ILE 38 HD13 0.05 -0.01 -0.12 -0.04 0.88 0.76 3hw4C1 CYS 39 H -0.23 0.53 -0.10 -0.55 8.50 8.15 3hw4C1 CYS 39 HA -0.25 0.03 0.51 -0.75 4.58 4.12 3hw4C1 CYS 39 HB2 -1.22 0.11 0.09 -0.04 2.97 1.91 3hw4C1 CYS 39 HB3 -1.86 -0.05 -0.09 -0.04 2.97 0.92 3hw4C1 THR 40 H -0.16 0.51 -0.29 -0.55 8.28 7.79 3hw4C1 THR 40 HA 0.23 -0.00 0.39 -0.75 4.39 4.26 3hw4C1 THR 40 HB 0.30 0.13 0.16 -0.04 4.32 4.87 3hw4C1 THR 40 HG23 0.24 -0.03 -0.10 -0.04 1.22 1.29 3hw4C1 HIS 41 H 0.16 0.61 -0.13 -0.55 8.41 8.51 3hw4C1 HIS 41 HA 0.02 -0.03 0.24 -0.75 4.63 4.11 3hw4C1 HIS 41 HB2 0.05 0.01 0.11 -0.04 3.26 3.39 3hw4C1 HIS 41 HB3 0.03 0.08 0.17 -0.04 3.20 3.45 3hw4C1 HIS 41 HD2 0.04 -0.14 -0.13 -0.04 6.97 6.69 3hw4C1 HIS 41 HE1 -0.03 -0.04 -0.02 -0.04 7.75 7.62 3hw4C1 LEU 42 H 0.10 0.62 -0.16 -0.55 8.37 8.38 3hw4C1 LEU 42 HA 0.02 -0.01 0.41 -0.75 4.35 4.01 3hw4C1 LEU 42 HB2 0.07 0.19 0.20 -0.04 1.64 2.06 3hw4C1 LEU 42 HB3 0.21 -0.05 -0.09 -0.04 1.64 1.66 3hw4C1 LEU 42 HG 0.22 -0.04 -0.04 -0.04 1.64 1.74 3hw4C1 LEU 42 HD13 0.18 -0.02 -0.09 -0.04 0.93 0.96 3hw4C1 LEU 42 HD23 0.11 0.01 -0.14 -0.04 0.89 0.83 3hw4C1 GLU 43 H 0.07 0.59 -0.23 -0.55 8.60 8.48 3hw4C1 GLU 43 HA 0.18 -0.00 0.43 -0.75 4.29 4.14 3hw4C1 GLU 43 HB2 0.22 0.03 0.10 -0.04 2.09 2.39 3hw4C1 GLU 43 HB3 0.15 0.08 0.11 -0.04 1.99 2.29 3hw4C1 GLU 43 HG2 0.06 -0.00 -0.18 -0.04 2.34 2.18 3hw4C1 GLU 43 HG3 0.09 -0.04 0.04 -0.04 2.34 2.38 3hw4C1 VAL 44 H -0.03 0.61 -0.05 -0.55 8.24 8.22 3hw4C1 VAL 44 HA -0.12 -0.00 0.47 -0.75 4.13 3.73 3hw4C1 VAL 44 HB -0.17 0.13 0.07 -0.04 2.12 2.11 3hw4C1 VAL 44 HG13 -0.27 -0.02 -0.13 -0.04 0.97 0.51 3hw4C1 VAL 44 HG23 -0.16 0.03 -0.01 -0.04 0.95 0.76 3hw4C1 CYS 45 H -0.20 0.56 -0.26 -0.55 8.50 8.06 3hw4C1 CYS 45 HA -0.24 -0.03 0.24 -0.75 4.58 3.79 3hw4C1 CYS 45 HB2 -0.34 0.11 0.12 -0.04 2.97 2.82 3hw4C1 CYS 45 HB3 -0.35 -0.04 -0.01 -0.04 2.97 2.54 3hw4C1 PHE 46 H 0.06 0.52 -0.19 -0.55 8.34 8.18 3hw4C1 PHE 46 HA -0.03 -0.00 0.36 -0.75 4.62 4.19 3hw4C1 PHE 46 HB2 -0.03 0.12 0.19 -0.04 3.15 3.39 3hw4C1 PHE 46 HB3 -0.02 -0.05 0.03 -0.04 3.06 2.98 3hw4C1 PHE 46 HD2 -0.01 0.19 -0.01 -0.04 7.28 7.40 3hw4C1 PHE 46 HE2 0.00 -0.04 -0.07 -0.04 7.38 7.24 3hw4C1 PHE 46 HZ 0.01 0.03 -0.08 -0.04 7.32 7.24 3hw4C1 MET 47 H 0.05 0.42 -0.22 -0.55 8.47 8.17 3hw4C1 MET 47 HA 0.02 0.04 0.35 -0.75 4.52 4.18 3hw4C1 MET 47 HB2 -0.08 0.02 0.12 -0.04 2.15 2.18 3hw4C1 MET 47 HB3 -0.07 -0.07 -0.01 -0.04 2.03 1.83 3hw4C1 MET 47 HG2 -0.00 -0.04 -0.02 -0.04 2.63 2.52 3hw4C1 MET 47 HG3 0.02 0.23 0.02 -0.04 2.56 2.79 3hw4C1 MET 47 HE3 -0.11 -0.01 -0.09 -0.04 2.10 1.85 3hw4C1 TYR 48 H 0.01 0.51 -0.25 -0.55 8.29 8.01 3hw4C1 TYR 48 HA -0.20 -0.07 0.29 -0.75 4.56 3.82 3hw4C1 TYR 48 HB2 -0.21 0.12 0.06 -0.04 3.06 2.99 3hw4C1 TYR 48 HB3 -0.30 0.08 0.04 -0.04 2.98 2.75 3hw4C1 TYR 48 HD2 -0.52 0.01 -0.14 -0.04 7.15 6.45 3hw4C1 TYR 48 HE2 -0.27 -0.03 -0.10 -0.04 6.85 6.40 3hw4C1 SER 49 H -0.05 0.38 -0.33 -0.55 8.46 7.91 3hw4C1 SER 49 HA -0.06 -0.03 0.25 -0.75 4.49 3.90 3hw4C1 SER 49 HB2 0.07 0.04 0.06 -0.04 3.95 4.09 3hw4C1 SER 49 HB3 0.13 -0.03 0.01 -0.04 3.93 4.00 3hw4C1 HIS 74 HA 0.02 -0.06 0.22 -0.75 4.63 4.06 3hw4C1 HIS 74 HB2 0.12 0.08 0.02 -0.04 3.26 3.44 3hw4C1 HIS 74 HB3 0.10 -0.12 1.63 -0.04 3.20 4.76 3hw4C1 HIS 74 HD2 0.05 0.01 0.04 -0.04 6.97 7.02 3hw4C1 HIS 74 HE1 0.04 -0.00 0.05 -0.04 7.75 7.80 3hw4C1 ARG 75 H 0.12 0.08 0.03 -0.55 8.46 8.13 3hw4C1 ARG 75 HA -0.02 0.07 0.35 -0.75 4.34 3.99 3hw4C1 ARG 75 HB2 -0.11 0.02 0.11 -0.04 1.90 1.88 3hw4C1 ARG 75 HB3 -0.12 0.01 0.13 -0.04 1.80 1.78 3hw4C1 ARG 75 HG2 -1.72 0.04 -0.16 -0.04 1.67 -0.21 3hw4C1 ARG 75 HG3 -0.50 -0.19 0.11 -0.04 1.67 1.05 3hw4C1 ARG 75 HD2 -0.19 0.02 0.03 -0.04 3.22 3.04 3hw4C1 ARG 75 HD3 -0.18 0.05 0.02 -0.04 3.22 3.06 3hw4C1 PHE 76 H 0.24 0.08 0.10 -0.55 8.34 8.20 3hw4C1 PHE 76 HA 0.02 0.34 1.04 -0.75 4.62 5.26 3hw4C1 PHE 76 HB2 0.07 -0.08 0.08 -0.04 3.15 3.18 3hw4C1 PHE 76 HB3 0.04 0.05 -0.16 -0.04 3.06 2.96 3hw4C1 PHE 76 HD2 0.04 -0.04 -0.09 -0.04 7.28 7.15 3hw4C1 PHE 76 HE2 0.07 -0.01 -0.05 -0.04 7.38 7.35 3hw4C1 PHE 76 HZ 0.08 -0.01 -0.09 -0.04 7.32 7.25 3hw4C1 GLU 77 H 0.08 0.61 0.36 -0.55 8.60 9.10 3hw4C1 GLU 77 HA 0.20 0.13 0.72 -0.75 4.29 4.59 3hw4C1 GLU 77 HB2 0.22 0.07 0.08 -0.04 2.09 2.41 3hw4C1 GLU 77 HB3 0.11 -0.16 0.14 -0.04 1.99 2.04 3hw4C1 GLU 77 HG2 0.13 -0.01 -0.13 -0.04 2.34 2.30 3hw4C1 GLU 77 HG3 0.12 0.09 -0.20 -0.04 2.34 2.32 3hw4C1 ILE 78 H 0.07 0.18 0.09 -0.55 8.25 8.04 3hw4C1 ILE 78 HA -0.04 0.10 0.81 -0.75 4.18 4.30 3hw4C1 ILE 78 HB -0.04 -0.01 0.06 -0.04 1.89 1.85 3hw4C1 ILE 78 HG12 -0.10 0.01 -0.12 -0.04 1.49 1.24 3hw4C1 ILE 78 HG13 0.03 0.02 -0.10 -0.04 1.21 1.12 3hw4C1 ILE 78 HG23 -0.42 0.04 -0.12 -0.04 0.93 0.38 3hw4C1 ILE 78 HD13 -0.02 -0.00 -0.03 -0.04 0.88 0.79 3hw4C1 ILE 79 H -0.05 0.53 0.34 -0.55 8.25 8.52 3hw4C1 ILE 79 HA -0.03 0.12 0.75 -0.75 4.18 4.26 3hw4C1 ILE 79 HB -0.03 0.07 -0.27 -0.04 1.89 1.61 3hw4C1 ILE 79 HG12 0.08 -0.02 -0.46 -0.04 1.49 1.06 3hw4C1 ILE 79 HG13 0.10 -0.02 -0.34 -0.04 1.21 0.91 3hw4C1 ILE 79 HG23 -0.18 -0.03 -0.16 -0.04 0.93 0.53 3hw4C1 ILE 79 HD13 0.04 0.04 -0.25 -0.04 0.88 0.68 3hw4C1 GLU 80 H -0.08 0.38 0.33 -0.55 8.60 8.69 3hw4C1 GLU 80 HA -0.02 0.04 0.55 -0.75 4.29 4.11 3hw4C1 GLU 80 HB2 0.00 -0.01 0.20 -0.04 2.09 2.24 3hw4C1 GLU 80 HB3 -0.14 -0.01 0.09 -0.04 1.99 1.90 3hw4C1 GLU 80 HG2 0.15 -0.02 -0.04 -0.04 2.34 2.39 3hw4C1 GLU 80 HG3 0.06 0.01 -0.09 -0.04 2.34 2.28 3hw4C1 GLY 81 H 0.03 0.14 0.16 -0.55 8.43 8.21 3hw4C1 GLY 81 HA2 0.09 -0.02 0.29 -0.51 4.01 3.86 3hw4C1 GLY 81 HA3 0.12 0.04 0.24 -0.51 4.01 3.90 3hw4C1 ARG 82 H 0.01 0.38 -0.52 -0.55 8.46 7.78 3hw4C1 ARG 82 HA 0.05 0.11 0.86 -0.75 4.34 4.60 3hw4C1 ARG 82 HB2 -0.01 0.08 -0.01 -0.04 1.90 1.92 3hw4C1 ARG 82 HB3 0.02 -0.14 0.05 -0.04 1.80 1.69 3hw4C1 ARG 82 HG2 0.04 -0.04 -0.12 -0.04 1.67 1.51 3hw4C1 ARG 82 HG3 -0.00 0.22 -0.09 -0.04 1.67 1.75 3hw4C1 ARG 82 HD2 0.02 -0.06 -0.09 -0.04 3.22 3.05 3hw4C1 ARG 82 HD3 0.04 -0.12 -0.02 -0.04 3.22 3.08 3hw4C1 ASP 83 H 0.04 0.15 0.10 -0.55 8.40 8.14 3hw4C1 ASP 83 HA 0.03 0.08 0.56 -0.75 4.63 4.56 3hw4C1 ASP 83 HB2 0.04 0.13 0.17 -0.04 2.71 3.00 3hw4C1 ASP 83 HB3 0.04 -0.03 0.19 -0.04 2.70 2.86 3hw4C1 ARG 84 H 0.04 0.20 0.18 -0.55 8.46 8.32 3hw4C1 ARG 84 HA 0.01 0.13 0.33 -0.75 4.34 4.06 3hw4C1 ARG 84 HB2 0.07 -0.05 0.13 -0.04 1.90 2.01 3hw4C1 ARG 84 HB3 0.18 0.05 0.02 -0.04 1.80 2.00 3hw4C1 ARG 84 HG2 0.02 0.04 0.11 -0.04 1.67 1.80 3hw4C1 ARG 84 HG3 0.01 0.03 0.09 -0.04 1.67 1.76 3hw4C1 ARG 84 HD2 0.13 -0.02 0.04 -0.04 3.22 3.33 3hw4C1 ARG 84 HD3 0.03 0.03 0.03 -0.04 3.22 3.27 3hw4C1 THR 85 H 0.08 0.04 -0.31 -0.55 8.28 7.54 3hw4C1 THR 85 HA 0.17 0.13 0.40 -0.75 4.39 4.33 3hw4C1 THR 85 HB 0.06 -0.06 0.06 -0.04 4.32 4.35 3hw4C1 THR 85 HG23 0.06 0.02 -0.10 -0.04 1.22 1.16 3hw4C1 MET 86 H 0.06 0.05 -0.12 -0.55 8.47 7.92 3hw4C1 MET 86 HA 0.07 0.06 0.47 -0.75 4.52 4.37 3hw4C1 MET 86 HB2 0.04 -0.02 0.15 -0.04 2.15 2.28 3hw4C1 MET 86 HB3 0.04 0.07 0.00 -0.04 2.03 2.10 3hw4C1 MET 86 HG2 0.05 0.04 0.04 -0.04 2.63 2.71 3hw4C1 MET 86 HG3 0.05 -0.06 0.02 -0.04 2.56 2.53 3hw4C1 MET 86 HE3 0.04 -0.02 0.05 -0.04 2.10 2.12 3hw4C1 ALA 87 H 0.02 0.79 -0.16 -0.55 8.40 8.51 3hw4C1 ALA 87 HA -0.04 0.04 0.33 -0.75 4.34 3.92 3hw4C1 ALA 87 HB3 -0.15 0.03 -0.04 -0.04 1.41 1.21 3hw4C1 TRP 88 H 0.14 0.58 -0.17 -0.55 7.97 7.97 3hw4C1 TRP 88 HA -0.03 0.01 0.47 -0.75 4.62 4.32 3hw4C1 TRP 88 HB2 -0.01 0.11 0.17 -0.04 3.23 3.46 3hw4C1 TRP 88 HB3 -0.02 -0.03 -0.00 -0.04 3.23 3.14 3hw4C1 TRP 88 HD1 -0.01 0.01 -0.02 -0.04 7.22 7.16 3hw4C1 TRP 88 HE1 -0.00 -0.03 -0.01 -0.04 10.20 10.12 3hw4C1 TRP 88 HE3 -0.06 -0.08 0.02 -0.04 7.59 7.42 3hw4C1 TRP 88 HZ2 -0.04 -0.00 -0.12 -0.04 7.44 7.24 3hw4C1 TRP 88 HZ3 -0.12 0.04 -0.13 -0.04 7.13 6.88 3hw4C1 TRP 88 HH2 -0.13 0.26 -0.46 -0.04 7.19 6.83 3hw4C1 THR 89 H 0.17 0.47 -0.16 -0.55 8.28 8.21 3hw4C1 THR 89 HA 0.12 0.02 0.41 -0.75 4.39 4.18 3hw4C1 THR 89 HB 0.07 -0.04 0.08 -0.04 4.32 4.39 3hw4C1 THR 89 HG23 0.09 0.19 0.07 -0.04 1.22 1.53 3hw4C1 VAL 90 H 0.07 0.76 -0.05 -0.55 8.24 8.46 3hw4C1 VAL 90 HA 0.07 -0.00 0.44 -0.75 4.13 3.88 3hw4C1 VAL 90 HB 0.05 0.08 0.07 -0.04 2.12 2.28 3hw4C1 VAL 90 HG13 0.06 0.02 -0.15 -0.04 0.97 0.86 3hw4C1 VAL 90 HG23 0.09 -0.03 -0.00 -0.04 0.95 0.97 3hw4C1 VAL 91 H 0.03 0.57 -0.14 -0.55 8.24 8.15 3hw4C1 VAL 91 HA 0.14 -0.07 0.33 -0.75 4.13 3.78 3hw4C1 VAL 91 HB 0.01 0.04 0.13 -0.04 2.12 2.26 3hw4C1 VAL 91 HG13 -0.25 -0.01 -0.18 -0.04 0.97 0.49 3hw4C1 VAL 91 HG23 -0.33 0.03 -0.04 -0.04 0.95 0.56 3hw4C1 ASN 92 H 0.20 0.74 0.01 -0.55 8.53 8.93 3hw4C1 ASN 92 HA 0.12 -0.00 0.41 -0.75 4.76 4.53 3hw4C1 ASN 92 HB2 0.11 0.04 0.08 -0.04 2.88 3.06 3hw4C1 ASN 92 HB3 0.07 -0.06 -0.03 -0.04 2.79 2.73 3hw4C1 ASN 92 HD21 -0.00 -0.07 -0.06 -0.04 7.03 6.86 3hw4C1 ASN 92 HD22 0.07 -0.04 -0.09 -0.04 7.74 7.64 3hw4C1 SER 93 H 0.08 0.51 -0.21 -0.55 8.46 8.29 3hw4C1 SER 93 HA 0.04 -0.05 0.53 -0.75 4.49 4.26 3hw4C1 SER 93 HB2 0.05 -0.11 0.09 -0.04 3.95 3.95 3hw4C1 SER 93 HB3 0.06 0.20 0.20 -0.04 3.93 4.34 3hw4C1 ILE 94 H 0.03 0.45 -0.01 -0.55 8.25 8.17 3hw4C1 ILE 94 HA -0.07 -0.05 0.47 -0.75 4.18 3.78 3hw4C1 ILE 94 HB -0.00 0.23 0.12 -0.04 1.89 2.20 3hw4C1 ILE 94 HG12 -0.40 -0.06 0.01 -0.04 1.49 0.99 3hw4C1 ILE 94 HG13 -0.05 0.04 0.06 -0.04 1.21 1.22 3hw4C1 ILE 94 HG23 -0.77 -0.20 0.06 -0.04 0.93 -0.02 3hw4C1 ILE 94 HD13 -0.38 -0.02 -0.09 -0.04 0.88 0.34 3hw4C1 CYS 95 H -0.06 -0.02 -0.01 -0.55 8.50 7.86 3hw4C1 CYS 95 HA 0.09 0.12 0.36 -0.75 4.58 4.39 3hw4C1 CYS 95 HB2 0.11 0.25 -0.44 -0.04 2.97 2.86 3hw4C1 CYS 95 HB3 0.09 -0.06 -0.09 -0.04 2.97 2.87 3hw4C1 ASN 96 H 0.04 1.23 0.69 -0.55 8.53 9.95 3hw4C1 ASN 96 HA 0.03 0.20 1.07 -0.75 4.76 5.31 3hw4C1 ASN 96 HB2 0.02 -0.11 0.14 -0.04 2.88 2.90 3hw4C1 ASN 96 HB3 0.03 0.03 0.10 -0.04 2.79 2.90 3hw4C1 ASN 96 HD21 0.03 -0.17 0.01 -0.04 7.03 6.86 3hw4C1 ASN 96 HD22 0.03 0.44 0.26 -0.04 7.74 8.43 3hw4C1 THR 97 H 0.02 0.45 -0.13 -0.55 8.28 8.07 3hw4C1 THR 97 HA 0.02 0.11 0.80 -0.75 4.39 4.56 3hw4C1 THR 97 HB 0.02 0.15 0.15 -0.04 4.32 4.60 3hw4C1 THR 97 HG23 0.02 -0.05 -0.05 -0.04 1.22 1.11 3hw4C1 THR 98 H 0.01 0.12 -0.33 -0.55 8.28 7.53 3hw4C1 THR 98 HA 0.04 0.15 0.61 -0.75 4.39 4.43 3hw4C1 THR 98 HB 0.06 0.01 0.09 -0.04 4.32 4.45 3hw4C1 THR 98 HG23 0.06 0.01 -0.12 -0.04 1.22 1.13 3hw4C1 GLY 99 H 0.04 0.09 0.06 -0.55 8.43 8.07 3hw4C1 GLY 99 HA2 0.03 0.13 0.33 -0.51 4.01 4.00 3hw4C1 GLY 99 HA3 0.04 -0.06 0.32 -0.51 4.01 3.80 3hw4C1 VAL 100 H 0.05 -0.07 -0.47 -0.55 8.24 7.19 3hw4C1 VAL 100 HA 0.09 -0.07 -0.01 -0.75 4.13 3.38 3hw4C1 VAL 100 HB 0.08 -0.08 0.04 -0.04 2.12 2.12 3hw4C1 VAL 100 HG13 0.23 0.04 -0.11 -0.04 0.97 1.09 3hw4C1 VAL 100 HG23 0.08 -0.02 -0.02 -0.04 0.95 0.96 3hw4C1 GLU 101 H 0.10 -0.02 0.09 -0.55 8.60 8.23 3hw4C1 GLU 101 HA 0.08 0.16 0.43 -0.75 4.29 4.21 3hw4C1 GLU 101 HB2 0.05 0.03 0.12 -0.04 2.09 2.25 3hw4C1 GLU 101 HB3 0.08 -0.11 0.11 -0.04 1.99 2.02 3hw4C1 GLU 101 HG2 0.05 -0.08 -0.23 -0.04 2.34 2.04 3hw4C1 GLU 101 HG3 0.05 0.12 -0.13 -0.04 2.34 2.34 3hw4C1 LYS 102 H 0.06 0.09 0.15 -0.55 8.42 8.16 3hw4C1 LYS 102 HA 0.07 0.11 0.34 -0.75 4.32 4.09 3hw4C1 LYS 102 HB2 0.03 -0.08 0.16 -0.04 1.87 1.95 3hw4C1 LYS 102 HB3 0.04 0.06 -0.04 -0.04 1.79 1.80 3hw4C1 LYS 102 HG2 0.11 0.05 -0.04 -0.04 1.46 1.54 3hw4C1 LYS 102 HG3 0.04 -0.04 -0.00 -0.04 1.46 1.42 3hw4C1 LYS 102 HD2 0.26 0.20 -0.11 -0.04 1.69 2.00 3hw4C1 LYS 102 HD3 0.17 -0.06 -0.07 -0.04 1.68 1.68 3hw4C1 LYS 102 HE2 -0.07 -0.04 -0.04 -0.04 2.99 2.81 3hw4C1 LYS 102 HE3 -0.23 0.03 -0.05 -0.04 2.99 2.70 3hw4C1 PRO 103 HA -0.01 -0.01 0.48 -0.51 4.44 4.38 3hw4C1 PRO 103 HB2 -0.16 0.17 -0.17 -0.04 2.28 2.08 3hw4C1 PRO 103 HB3 -0.16 -0.04 0.08 -0.04 2.02 1.85 3hw4C1 PRO 103 HG2 -0.80 -0.00 0.02 -0.04 2.03 1.20 3hw4C1 PRO 103 HG3 -0.81 -0.04 0.08 -0.04 2.03 1.22 3hw4C1 PRO 103 HD2 -0.06 0.07 0.07 -0.04 3.68 3.72 3hw4C1 PRO 103 HD3 -0.22 0.22 0.21 -0.04 3.65 3.81 3hw4C1 LYS 104 H -0.03 0.15 0.20 -0.55 8.42 8.18 3hw4C1 LYS 104 HA -0.13 0.10 0.58 -0.75 4.32 4.12 3hw4C1 LYS 104 HB2 -0.16 0.11 0.20 -0.04 1.87 1.99 3hw4C1 LYS 104 HB3 -0.79 -0.02 -0.02 -0.04 1.79 0.92 3hw4C1 LYS 104 HG2 -0.24 -0.06 0.08 -0.04 1.46 1.20 3hw4C1 LYS 104 HG3 -0.12 0.02 0.06 -0.04 1.46 1.38 3hw4C1 LYS 104 HD2 -0.11 0.03 0.02 -0.04 1.69 1.59 3hw4C1 LYS 104 HD3 -0.09 -0.09 0.03 -0.04 1.68 1.49 3hw4C1 LYS 104 HE2 -0.04 -0.10 0.10 -0.04 2.99 2.92 3hw4C1 LYS 104 HE3 -0.02 0.36 0.17 -0.04 2.99 3.46 3hw4C1 PHE 105 H 0.07 0.12 -0.03 -0.55 8.34 7.94 3hw4C1 PHE 105 HA 0.24 0.15 0.73 -0.75 4.62 4.99 3hw4C1 PHE 105 HB2 -0.01 -0.03 -0.08 -0.04 3.15 3.00 3hw4C1 PHE 105 HB3 0.03 0.01 0.01 -0.04 3.06 3.06 3hw4C1 PHE 105 HD2 0.06 -0.03 -0.07 -0.04 7.28 7.20 3hw4C1 PHE 105 HE2 0.03 0.14 -0.03 -0.04 7.38 7.48 3hw4C1 PHE 105 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.25 3hw4C1 LEU 106 H 0.01 0.08 0.05 -0.55 8.37 7.96 3hw4C1 LEU 106 HA -0.79 0.09 0.32 -0.75 4.35 3.22 3hw4C1 LEU 106 HB2 -0.20 -0.07 0.11 -0.04 1.64 1.43 3hw4C1 LEU 106 HB3 -0.36 0.12 -0.05 -0.04 1.64 1.31 3hw4C1 LEU 106 HG -1.22 -0.01 0.01 -0.04 1.64 0.37 3hw4C1 LEU 106 HD13 -0.30 0.00 -0.00 -0.04 0.93 0.59 3hw4C1 LEU 106 HD23 -1.50 0.01 -0.17 -0.04 0.89 -0.81 3hw4C1 PRO 107 HA -0.05 0.11 0.65 -0.51 4.44 4.64 3hw4C1 PRO 107 HB2 0.06 0.01 0.06 -0.04 2.28 2.37 3hw4C1 PRO 107 HB3 -0.09 0.03 0.02 -0.04 2.02 1.93 3hw4C1 PRO 107 HG2 -0.07 -0.01 -0.23 -0.04 2.03 1.68 3hw4C1 PRO 107 HG3 -0.64 0.03 -0.01 -0.04 2.03 1.37 3hw4C1 PRO 107 HD2 -0.51 0.05 0.12 -0.04 3.68 3.29 3hw4C1 PRO 107 HD3 -0.53 0.24 0.14 -0.04 3.65 3.46 3hw4C1 ASP 108 H 0.01 0.40 0.42 -0.55 8.40 8.69 3hw4C1 ASP 108 HA -0.03 0.11 0.91 -0.75 4.63 4.86 3hw4C1 ASP 108 HB2 -0.04 -0.00 0.23 -0.04 2.71 2.85 3hw4C1 ASP 108 HB3 -0.09 -0.01 0.10 -0.04 2.70 2.66 3hw4C1 LEU 109 H 0.04 0.45 0.35 -0.55 8.37 8.67 3hw4C1 LEU 109 HA 0.05 0.27 1.00 -0.75 4.35 4.92 3hw4C1 LEU 109 HB2 0.04 -0.09 -0.11 -0.04 1.64 1.44 3hw4C1 LEU 109 HB3 0.15 0.08 0.02 -0.04 1.64 1.84 3hw4C1 LEU 109 HG -0.18 -0.16 -0.39 -0.04 1.64 0.87 3hw4C1 LEU 109 HD13 -0.46 0.00 -0.17 -0.04 0.93 0.26 3hw4C1 LEU 109 HD23 -0.10 0.04 -0.06 -0.04 0.89 0.73 3hw4C1 TYR 110 H 0.15 0.56 0.29 -0.55 8.29 8.74 3hw4C1 TYR 110 HA -0.14 0.14 0.67 -0.75 4.56 4.47 3hw4C1 TYR 110 HB2 -0.12 0.04 -0.02 -0.04 3.06 2.92 3hw4C1 TYR 110 HB3 -0.36 -0.03 0.10 -0.04 2.98 2.65 3hw4C1 TYR 110 HD2 -1.63 -0.02 -0.24 -0.04 7.15 5.21 3hw4C1 TYR 110 HE2 -0.49 0.01 -0.21 -0.04 6.85 6.11 3hw4C1 ASP 111 H -0.63 0.70 0.16 -0.55 8.40 8.09 3hw4C1 ASP 111 HA -0.56 0.19 0.75 -0.75 4.63 4.26 3hw4C1 ASP 111 HB2 0.04 0.05 0.04 -0.04 2.71 2.80 3hw4C1 ASP 111 HB3 -0.35 0.02 0.23 -0.04 2.70 2.56 3hw4C1 TYR 112 H -0.35 0.78 0.34 -0.55 8.29 8.52 3hw4C1 TYR 112 HA -0.11 0.04 0.44 -0.75 4.56 4.17 3hw4C1 TYR 112 HB2 -0.11 0.09 0.18 -0.04 3.06 3.18 3hw4C1 TYR 112 HB3 -0.03 -0.02 0.06 -0.04 2.98 2.96 3hw4C1 TYR 112 HD2 0.10 0.13 0.01 -0.04 7.15 7.34 3hw4C1 TYR 112 HE2 0.08 -0.02 -0.08 -0.04 6.85 6.79 3hw4C1 LYS 113 H -0.24 0.02 -0.23 -0.55 8.42 7.42 3hw4C1 LYS 113 HA -0.05 0.24 0.76 -0.75 4.32 4.51 3hw4C1 LYS 113 HB2 -0.11 0.00 0.06 -0.04 1.87 1.78 3hw4C1 LYS 113 HB3 -0.16 -0.06 0.08 -0.04 1.79 1.62 3hw4C1 LYS 113 HG2 -0.05 0.05 0.03 -0.04 1.46 1.45 3hw4C1 LYS 113 HG3 -0.05 -0.01 0.00 -0.04 1.46 1.36 3hw4C1 LYS 113 HD2 -0.07 -0.02 -0.19 -0.04 1.69 1.36 3hw4C1 LYS 113 HD3 -0.04 0.02 -0.14 -0.04 1.68 1.47 3hw4C1 LYS 113 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.87 3hw4C1 LYS 113 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 3hw4C1 GLU 114 H -0.20 0.02 -0.05 -0.55 8.60 7.82 3hw4C1 GLU 114 HA -0.09 0.18 0.64 -0.75 4.29 4.27 3hw4C1 GLU 114 HB2 -0.16 -0.02 0.00 -0.04 2.09 1.87 3hw4C1 GLU 114 HB3 -0.13 0.05 0.09 -0.04 1.99 1.96 3hw4C1 GLU 114 HG2 -0.08 -0.08 -0.05 -0.04 2.34 2.08 3hw4C1 GLU 114 HG3 -0.07 -0.02 -0.00 -0.04 2.34 2.20 3hw4C1 ASN 115 H -0.23 0.04 -0.64 -0.55 8.53 7.15 3hw4C1 ASN 115 HA -0.34 0.06 0.31 -0.75 4.76 4.04 3hw4C1 ASN 115 HB2 -0.02 0.06 -0.17 -0.04 2.88 2.71 3hw4C1 ASN 115 HB3 0.05 -0.10 0.18 -0.04 2.79 2.87 3hw4C1 ASN 115 HD21 0.18 0.05 0.05 -0.04 7.03 7.27 3hw4C1 ASN 115 HD22 0.27 -0.08 0.01 -0.04 7.74 7.90 3hw4C1 ARG 116 H -0.63 0.30 0.05 -0.55 8.46 7.63 3hw4C1 ARG 116 HA -0.05 0.08 0.39 -0.75 4.34 4.01 3hw4C1 ARG 116 HB2 0.04 0.08 0.16 -0.04 1.90 2.14 3hw4C1 ARG 116 HB3 -0.03 0.18 0.02 -0.04 1.80 1.92 3hw4C1 ARG 116 HG2 -0.17 -0.01 -0.29 -0.04 1.67 1.16 3hw4C1 ARG 116 HG3 -0.15 -0.14 -0.22 -0.04 1.67 1.12 3hw4C1 ARG 116 HD2 -0.15 -0.11 -0.11 -0.04 3.22 2.81 3hw4C1 ARG 116 HD3 0.08 0.09 0.01 -0.04 3.22 3.36 3hw4C1 PHE 117 H 0.11 0.17 0.15 -0.55 8.34 8.22 3hw4C1 PHE 117 HA 0.14 0.19 0.79 -0.75 4.62 4.99 3hw4C1 PHE 117 HB2 0.09 -0.05 0.08 -0.04 3.15 3.23 3hw4C1 PHE 117 HB3 0.06 0.00 0.04 -0.04 3.06 3.13 3hw4C1 PHE 117 HD2 0.11 0.08 -0.00 -0.04 7.28 7.42 3hw4C1 PHE 117 HE2 -0.05 0.07 -0.09 -0.04 7.38 7.26 3hw4C1 PHE 117 HZ -0.18 0.14 0.01 -0.04 7.32 7.25 3hw4C1 ILE 118 H 0.22 0.56 0.38 -0.55 8.25 8.86 3hw4C1 ILE 118 HA 0.13 0.40 0.98 -0.75 4.18 4.93 3hw4C1 ILE 118 HB -0.03 -0.12 0.00 -0.04 1.89 1.71 3hw4C1 ILE 118 HG12 0.13 0.06 -0.21 -0.04 1.49 1.43 3hw4C1 ILE 118 HG13 0.07 -0.03 -0.48 -0.04 1.21 0.73 3hw4C1 ILE 118 HG23 -0.13 -0.02 -0.34 -0.04 0.93 0.40 3hw4C1 ILE 118 HD13 0.23 -0.01 -0.17 -0.04 0.88 0.88 3hw4C1 GLU 119 H 0.05 0.83 0.33 -0.55 8.60 9.26 3hw4C1 GLU 119 HA 0.03 -0.03 0.90 -0.75 4.29 4.43 3hw4C1 GLU 119 HB2 -0.01 0.05 0.10 -0.04 2.09 2.18 3hw4C1 GLU 119 HB3 0.00 0.03 -0.07 -0.04 1.99 1.91 3hw4C1 GLU 119 HG2 0.03 -0.09 -0.20 -0.04 2.34 2.03 3hw4C1 GLU 119 HG3 0.00 0.05 -0.10 -0.04 2.34 2.25 3hw4C1 ILE 120 H 0.06 0.13 0.16 -0.55 8.25 8.05 3hw4C1 ILE 120 HA 0.06 0.34 0.95 -0.75 4.18 4.78 3hw4C1 ILE 120 HB -0.10 -0.04 0.08 -0.04 1.89 1.79 3hw4C1 ILE 120 HG12 -0.41 0.06 -0.08 -0.04 1.49 1.02 3hw4C1 ILE 120 HG13 -0.28 -0.12 -0.29 -0.04 1.21 0.48 3hw4C1 ILE 120 HG23 0.07 -0.01 -0.20 -0.04 0.93 0.74 3hw4C1 ILE 120 HD13 -0.50 -0.00 -0.11 -0.04 0.88 0.23 3hw4C1 GLY 121 H 0.18 0.58 0.39 -0.55 8.43 9.03 3hw4C1 GLY 121 HA2 0.28 0.20 0.83 -0.51 4.01 4.81 3hw4C1 GLY 121 HA3 0.32 -0.01 0.30 -0.51 4.01 4.12 3hw4C1 VAL 122 H 0.04 0.26 0.10 -0.55 8.24 8.09 3hw4C1 VAL 122 HA 0.01 0.33 0.87 -0.75 4.13 4.58 3hw4C1 VAL 122 HB 0.09 -0.01 0.06 -0.04 2.12 2.21 3hw4C1 VAL 122 HG13 -0.22 -0.00 -0.23 -0.04 0.97 0.47 3hw4C1 VAL 122 HG23 0.04 0.00 -0.23 -0.04 0.95 0.73 3hw4C1 THR 123 H -0.09 0.61 0.27 -0.55 8.28 8.52 3hw4C1 THR 123 HA -0.24 0.23 1.03 -0.75 4.39 4.65 3hw4C1 THR 123 HB -0.98 0.03 -0.16 -0.04 4.32 3.17 3hw4C1 THR 123 HG23 0.01 0.05 -0.27 -0.04 1.22 0.97 3hw4C1 ARG 124 H -0.02 0.22 0.13 -0.55 8.46 8.24 3hw4C1 ARG 124 HA 0.40 0.06 0.83 -0.75 4.34 4.87 3hw4C1 ARG 124 HB2 -0.26 0.10 0.11 -0.04 1.90 1.80 3hw4C1 ARG 124 HB3 -0.33 -0.01 0.14 -0.04 1.80 1.55 3hw4C1 ARG 124 HG2 -0.84 -0.03 -0.04 -0.04 1.67 0.72 3hw4C1 ARG 124 HG3 -0.14 -0.07 -0.09 -0.04 1.67 1.34 3hw4C1 ARG 124 HD2 -0.73 0.17 0.12 -0.04 3.22 2.74 3hw4C1 ARG 124 HD3 -2.14 -0.01 -0.24 -0.04 3.22 0.80 3hw4C1 ARG 125 H 0.05 -0.03 -0.17 -0.55 8.46 7.75 3hw4C1 ARG 125 HA 0.06 0.24 0.70 -0.75 4.34 4.60 3hw4C1 ARG 125 HB2 0.09 0.01 0.03 -0.04 1.90 1.99 3hw4C1 ARG 125 HB3 0.06 -0.14 0.17 -0.04 1.80 1.85 3hw4C1 ARG 125 HG2 -0.01 0.07 -0.05 -0.04 1.67 1.63 3hw4C1 ARG 125 HG3 -0.03 -0.06 -0.11 -0.04 1.67 1.43 3hw4C1 ARG 125 HD2 0.02 -0.06 -0.05 -0.04 3.22 3.09 3hw4C1 ARG 125 HD3 -0.02 0.22 -0.07 -0.04 3.22 3.31 3hw4C1 GLU 126 H 0.09 0.15 0.10 -0.55 8.60 8.40 3hw4C1 GLU 126 HA 0.11 0.14 0.45 -0.75 4.29 4.24 3hw4C1 GLU 126 HB2 0.11 -0.02 0.13 -0.04 2.09 2.27 3hw4C1 GLU 126 HB3 0.12 -0.07 0.03 -0.04 1.99 2.03 3hw4C1 GLU 126 HG2 0.09 0.06 -0.02 -0.04 2.34 2.43 3hw4C1 GLU 126 HG3 0.08 0.02 0.01 -0.04 2.34 2.40 3hw4C1 VAL 127 H 0.13 0.22 0.07 -0.55 8.24 8.11 3hw4C1 VAL 127 HA 0.16 0.10 0.21 -0.75 4.13 3.85 3hw4C1 VAL 127 HB 0.13 0.03 -0.22 -0.04 2.12 2.02 3hw4C1 VAL 127 HG13 0.11 0.04 -0.38 -0.04 0.97 0.70 3hw4C1 VAL 127 HG23 0.11 0.03 -0.22 -0.04 0.95 0.83 3hw4C1 HIS 128 H 0.21 0.09 -0.21 -0.55 8.41 7.96 3hw4C1 HIS 128 HA 0.06 0.11 0.42 -0.75 4.63 4.47 3hw4C1 HIS 128 HB2 0.02 0.04 0.05 -0.04 3.26 3.34 3hw4C1 HIS 128 HB3 0.05 -0.05 0.04 -0.04 3.20 3.19 3hw4C1 HIS 128 HD2 0.03 -0.01 -0.10 -0.04 6.97 6.84 3hw4C1 HIS 128 HE1 -0.02 0.04 -0.03 -0.04 7.75 7.70 3hw4C1 THR 129 H 0.14 0.06 -0.28 -0.55 8.28 7.65 3hw4C1 THR 129 HA -0.07 0.08 0.28 -0.75 4.39 3.93 3hw4C1 THR 129 HB 0.10 0.07 0.09 -0.04 4.32 4.54 3hw4C1 THR 129 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 3hw4C1 TYR 130 H 0.22 0.41 -0.18 -0.55 8.29 8.19 3hw4C1 TYR 130 HA -0.00 0.05 0.31 -0.75 4.56 4.16 3hw4C1 TYR 130 HB2 0.05 0.00 -0.04 -0.04 3.06 3.04 3hw4C1 TYR 130 HB3 0.07 0.02 -0.05 -0.04 2.98 2.98 3hw4C1 TYR 130 HD2 0.02 -0.00 -0.17 -0.04 7.15 6.95 3hw4C1 TYR 130 HE2 -0.01 0.03 -0.03 -0.04 6.85 6.80 3hw4C1 TYR 131 H 0.26 0.64 -0.19 -0.55 8.29 8.45 3hw4C1 TYR 131 HA 0.03 -0.02 0.36 -0.75 4.56 4.19 3hw4C1 TYR 131 HB2 0.03 0.02 0.04 -0.04 3.06 3.11 3hw4C1 TYR 131 HB3 -0.03 0.11 0.09 -0.04 2.98 3.11 3hw4C1 TYR 131 HD2 -0.06 0.04 -0.29 -0.04 7.15 6.80 3hw4C1 TYR 131 HE2 -0.11 0.02 -0.11 -0.04 6.85 6.61 3hw4C1 LEU 132 H 0.04 0.53 -0.19 -0.55 8.37 8.20 3hw4C1 LEU 132 HA 0.00 -0.00 0.43 -0.75 4.35 4.02 3hw4C1 LEU 132 HB2 -0.11 0.18 0.16 -0.04 1.64 1.82 3hw4C1 LEU 132 HB3 -0.08 -0.03 -0.03 -0.04 1.64 1.46 3hw4C1 LEU 132 HG -0.22 0.07 0.05 -0.04 1.64 1.50 3hw4C1 LEU 132 HD13 -0.32 -0.03 -0.07 -0.04 0.93 0.47 3hw4C1 LEU 132 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 3hw4C1 GLU 133 H -0.14 0.47 -0.13 -0.55 8.60 8.25 3hw4C1 GLU 133 HA -0.14 0.03 0.55 -0.75 4.29 3.97 3hw4C1 GLU 133 HB2 -0.41 0.10 0.17 -0.04 2.09 1.91 3hw4C1 GLU 133 HB3 -0.30 0.01 -0.03 -0.04 1.99 1.63 3hw4C1 GLU 133 HG2 -0.12 -0.04 0.03 -0.04 2.34 2.16 3hw4C1 GLU 133 HG3 -0.11 0.06 0.00 -0.04 2.34 2.24 3hw4C1 LYS 134 H -0.31 0.56 -0.08 -0.55 8.42 8.05 3hw4C1 LYS 134 HA -0.21 0.03 0.42 -0.75 4.32 3.81 3hw4C1 LYS 134 HB2 -0.24 0.00 0.04 -0.04 1.87 1.64 3hw4C1 LYS 134 HB3 -0.28 0.11 0.07 -0.04 1.79 1.65 3hw4C1 LYS 134 HG2 -0.09 -0.03 -0.15 -0.04 1.46 1.15 3hw4C1 LYS 134 HG3 -0.13 -0.02 -0.17 -0.04 1.46 1.10 3hw4C1 LYS 134 HD2 -0.05 -0.01 -0.09 -0.04 1.69 1.49 3hw4C1 LYS 134 HD3 -0.13 -0.00 0.00 -0.04 1.68 1.51 3hw4C1 LYS 134 HE2 -0.24 -0.00 -0.05 -0.04 2.99 2.65 3hw4C1 LYS 134 HE3 0.04 -0.04 -0.12 -0.04 2.99 2.83 3hw4C1 ALA 135 H -0.28 0.59 -0.09 -0.55 8.40 8.08 3hw4C1 ALA 135 HA -0.16 0.03 0.45 -0.75 4.34 3.90 3hw4C1 ALA 135 HB3 -0.17 0.01 0.07 -0.04 1.41 1.28 3hw4C1 ASN 136 H -0.10 0.45 -0.31 -0.55 8.53 8.02 3hw4C1 ASN 136 HA -0.03 0.01 0.43 -0.75 4.76 4.42 3hw4C1 ASN 136 HB2 -0.06 0.10 0.15 -0.04 2.88 3.04 3hw4C1 ASN 136 HB3 -0.07 0.09 0.08 -0.04 2.79 2.84 3hw4C1 ASN 136 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.91 3hw4C1 ASN 136 HD22 -0.04 0.02 -0.08 -0.04 7.74 7.60 3hw4C1 LYS 137 H -0.09 0.30 -0.24 -0.55 8.42 7.84 3hw4C1 LYS 137 HA -0.01 0.08 0.70 -0.75 4.32 4.33 3hw4C1 LYS 137 HB2 -0.14 -0.02 0.08 -0.04 1.87 1.75 3hw4C1 LYS 137 HB3 -0.12 0.04 0.17 -0.04 1.79 1.83 3hw4C1 LYS 137 HG2 -0.17 0.02 -0.30 -0.04 1.46 0.97 3hw4C1 LYS 137 HG3 -0.31 -0.03 0.00 -0.04 1.46 1.08 3hw4C1 LYS 137 HD2 -0.28 -0.03 -0.03 -0.04 1.69 1.31 3hw4C1 LYS 137 HD3 -0.22 -0.01 -0.04 -0.04 1.68 1.37 3hw4C1 LYS 137 HE2 -0.67 -0.00 -0.09 -0.04 2.99 2.19 3hw4C1 LYS 137 HE3 -1.13 0.00 -0.05 -0.04 2.99 1.77 3hw4C1 ILE 138 H -0.01 0.46 -0.06 -0.55 8.25 8.09 3hw4C1 ILE 138 HA 0.26 0.09 0.32 -0.75 4.18 4.10 3hw4C1 ILE 138 HB 0.08 -0.09 0.03 -0.04 1.89 1.87 3hw4C1 ILE 138 HG12 -0.04 0.20 0.08 -0.04 1.49 1.68 3hw4C1 ILE 138 HG13 0.00 -0.05 -0.31 -0.04 1.21 0.82 3hw4C1 ILE 138 HG23 0.06 0.01 -0.04 -0.04 0.93 0.91 3hw4C1 ILE 138 HD13 -0.03 -0.03 -0.14 -0.04 0.88 0.64 3hw4C1 LYS 139 H 0.02 0.37 -0.21 -0.55 8.42 8.04 3hw4C1 LYS 139 HA 0.01 -0.02 0.36 -0.75 4.32 3.92 3hw4C1 LYS 139 HB2 0.03 0.06 -0.10 -0.04 1.87 1.81 3hw4C1 LYS 139 HB3 0.01 -0.09 -0.00 -0.04 1.79 1.67 3hw4C1 LYS 139 HG2 0.01 -0.08 0.01 -0.04 1.46 1.37 3hw4C1 LYS 139 HG3 0.03 0.14 -0.24 -0.04 1.46 1.35 3hw4C1 LYS 139 HD2 0.05 0.05 -0.05 -0.04 1.69 1.70 3hw4C1 LYS 139 HD3 0.02 -0.09 -0.02 -0.04 1.68 1.55 3hw4C1 LYS 139 HE2 0.02 -0.12 0.02 -0.04 2.99 2.87 3hw4C1 LYS 139 HE3 0.01 0.09 0.08 -0.04 2.99 3.13 3hw4C1 SER 140 H 0.01 0.09 -0.01 -0.55 8.46 8.00 3hw4C1 SER 140 HA 0.03 0.14 0.01 -0.75 4.49 3.92 3hw4C1 SER 140 HB2 0.00 0.04 -0.05 -0.04 3.95 3.91 3hw4C1 SER 140 HB3 0.01 0.03 -0.50 -0.04 3.93 3.43 3hw4C1 GLU 141 H 0.03 0.19 0.20 -0.55 8.60 8.48 3hw4C1 GLU 141 HA 0.03 0.23 0.78 -0.75 4.29 4.57 3hw4C1 GLU 141 HB2 0.03 -0.00 0.12 -0.04 2.09 2.20 3hw4C1 GLU 141 HB3 0.04 0.03 0.05 -0.04 1.99 2.07 3hw4C1 GLU 141 HG2 0.02 -0.04 -0.05 -0.04 2.34 2.24 3hw4C1 GLU 141 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 3hw4C1 LYS 142 H 0.07 -0.04 -0.04 -0.55 8.42 7.86 3hw4C1 LYS 142 HA 0.08 0.25 0.80 -0.75 4.32 4.70 3hw4C1 LYS 142 HB2 0.11 -0.00 0.05 -0.04 1.87 1.99 3hw4C1 LYS 142 HB3 0.12 0.03 0.01 -0.04 1.79 1.90 3hw4C1 LYS 142 HG2 0.06 -0.06 -0.20 -0.04 1.46 1.23 3hw4C1 LYS 142 HG3 0.07 -0.02 0.00 -0.04 1.46 1.48 3hw4C1 LYS 142 HD2 0.06 0.05 0.00 -0.04 1.69 1.76 3hw4C1 LYS 142 HD3 0.06 -0.00 -0.01 -0.04 1.68 1.68 3hw4C1 LYS 142 HE2 0.10 -0.07 0.04 -0.04 2.99 3.01 3hw4C1 LYS 142 HE3 0.07 0.05 0.08 -0.04 2.99 3.16 3hw4C1 THR 143 H 0.09 -0.06 -0.09 -0.55 8.28 7.67 3hw4C1 THR 143 HA 0.19 0.09 0.49 -0.75 4.39 4.41 3hw4C1 THR 143 HB 0.07 -0.02 -0.02 -0.04 4.32 4.30 3hw4C1 THR 143 HG23 0.11 -0.00 -0.38 -0.04 1.22 0.91 3hw4C1 HIS 144 H 0.21 0.71 0.37 -0.55 8.41 9.16 3hw4C1 HIS 144 HA 0.04 0.05 0.53 -0.75 4.63 4.49 3hw4C1 HIS 144 HB2 0.04 0.11 0.12 -0.04 3.26 3.49 3hw4C1 HIS 144 HB3 0.05 -0.11 0.00 -0.04 3.20 3.10 3hw4C1 HIS 144 HD2 0.03 -0.06 -0.16 -0.04 6.97 6.74 3hw4C1 HIS 144 HE1 -0.03 0.01 -0.04 -0.04 7.75 7.65 3hw4C1 ILE 145 H -0.30 0.10 0.27 -0.55 8.25 7.77 3hw4C1 ILE 145 HA -0.01 0.30 1.14 -0.75 4.18 4.85 3hw4C1 ILE 145 HB -0.28 -0.09 0.10 -0.04 1.89 1.58 3hw4C1 ILE 145 HG12 -0.15 0.01 -0.15 -0.04 1.49 1.16 3hw4C1 ILE 145 HG13 -0.14 0.10 -0.28 -0.04 1.21 0.84 3hw4C1 ILE 145 HG23 -0.24 0.01 -0.15 -0.04 0.93 0.51 3hw4C1 ILE 145 HD13 -0.45 0.01 -0.12 -0.04 0.88 0.28 3hw4C1 HIS 146 H 0.10 0.70 0.31 -0.55 8.41 8.97 3hw4C1 HIS 146 HA -0.04 0.19 1.07 -0.75 4.63 5.10 3hw4C1 HIS 146 HB2 0.10 -0.01 -0.18 -0.04 3.26 3.14 3hw4C1 HIS 146 HB3 0.02 -0.04 0.09 -0.04 3.20 3.23 3hw4C1 HIS 146 HD2 -0.60 0.09 -0.26 -0.04 6.97 6.15 3hw4C1 HIS 146 HE1 0.22 0.18 0.07 -0.04 7.75 8.17 3hw4C1 ILE 147 H 0.10 0.81 0.38 -0.55 8.25 8.99 3hw4C1 ILE 147 HA 0.13 0.22 1.01 -0.75 4.18 4.80 3hw4C1 ILE 147 HB 0.15 -0.10 0.15 -0.04 1.89 2.05 3hw4C1 ILE 147 HG12 0.28 0.04 -0.09 -0.04 1.49 1.68 3hw4C1 ILE 147 HG13 0.31 -0.05 -0.13 -0.04 1.21 1.29 3hw4C1 ILE 147 HG23 0.12 -0.02 -0.21 -0.04 0.93 0.78 3hw4C1 ILE 147 HD13 0.21 0.01 -0.28 -0.04 0.88 0.77 3hw4C1 PHE 148 H 0.24 0.71 0.39 -0.55 8.34 9.13 3hw4C1 PHE 148 HA 0.11 0.23 0.94 -0.75 4.62 5.15 3hw4C1 PHE 148 HB2 -0.05 -0.02 0.08 -0.04 3.15 3.12 3hw4C1 PHE 148 HB3 -0.02 0.06 0.06 -0.04 3.06 3.12 3hw4C1 PHE 148 HD2 0.01 0.06 -0.03 -0.04 7.28 7.28 3hw4C1 PHE 148 HE2 -0.04 -0.00 -0.07 -0.04 7.38 7.23 3hw4C1 PHE 148 HZ -0.32 0.02 -0.06 -0.04 7.32 6.92 3hw4C1 SER 149 H 0.20 0.42 0.24 -0.55 8.46 8.78 3hw4C1 SER 149 HA 0.11 0.36 0.97 -0.75 4.49 5.17 3hw4C1 SER 149 HB2 0.19 0.22 0.10 -0.04 3.95 4.42 3hw4C1 SER 149 HB3 0.14 -0.04 -0.07 -0.04 3.93 3.93 3hw4C1 PHE 150 H 0.47 0.32 0.20 -0.55 8.34 8.77 3hw4C1 PHE 150 HA 0.17 0.15 0.61 -0.75 4.62 4.80 3hw4C1 PHE 150 HB2 0.35 0.02 0.12 -0.04 3.15 3.60 3hw4C1 PHE 150 HB3 -0.09 0.04 0.14 -0.04 3.06 3.11 3hw4C1 PHE 150 HD2 0.22 0.19 0.01 -0.04 7.28 7.66 3hw4C1 PHE 150 HE2 0.25 -0.02 -0.20 -0.04 7.38 7.37 3hw4C1 PHE 150 HZ 0.43 0.00 -0.11 -0.04 7.32 7.60 3hw4C1 THR 151 H 0.25 -0.05 -0.37 -0.55 8.28 7.56 3hw4C1 THR 151 HA 0.24 0.26 0.73 -0.75 4.39 4.87 3hw4C1 THR 151 HB 0.15 0.05 0.15 -0.04 4.32 4.63 3hw4C1 THR 151 HG23 0.13 0.01 -0.10 -0.04 1.22 1.21 3hw4C1 GLY 152 H 0.26 0.21 -0.26 -0.55 8.43 8.10 3hw4C1 GLY 152 HA2 0.08 0.05 0.26 -0.51 4.01 3.89 3hw4C1 GLY 152 HA3 0.07 0.14 0.42 -0.51 4.01 4.13 3hw4C1 GLU 153 H 0.16 -0.11 -0.28 -0.55 8.60 7.82 3hw4C1 GLU 153 HA 0.08 0.13 0.42 -0.75 4.29 4.17 3hw4C1 GLU 153 HB2 0.10 0.09 -0.01 -0.04 2.09 2.24 3hw4C1 GLU 153 HB3 0.13 -0.11 0.05 -0.04 1.99 2.01 3hw4C1 GLU 153 HG2 0.10 -0.09 -0.14 -0.04 2.34 2.17 3hw4C1 GLU 153 HG3 0.08 0.11 0.05 -0.04 2.34 2.53 3hw4C1 GLU 154 H 0.08 0.23 0.24 -0.55 8.60 8.59 3hw4C1 GLU 154 HA 0.06 0.17 0.44 -0.75 4.29 4.22 3hw4C1 GLU 154 HB2 -0.02 0.11 0.15 -0.04 2.09 2.29 3hw4C1 GLU 154 HB3 0.07 0.00 0.09 -0.04 1.99 2.11 3hw4C1 GLU 154 HG2 0.06 -0.04 0.02 -0.04 2.34 2.34 3hw4C1 GLU 154 HG3 0.27 -0.04 -0.19 -0.04 2.34 2.33 3hw4C1 MET 155 H 0.03 0.67 0.32 -0.55 8.47 8.95 3hw4C1 MET 155 HA 0.05 0.13 0.69 -0.75 4.52 4.63 3hw4C1 MET 155 HB2 0.05 -0.01 -0.18 -0.04 2.15 1.97 3hw4C1 MET 155 HB3 0.10 -0.04 -0.08 -0.04 2.03 1.97 3hw4C1 MET 155 HG2 -0.31 0.01 -0.32 -0.04 2.63 1.98 3hw4C1 MET 155 HG3 -0.20 0.02 0.03 -0.04 2.56 2.36 3hw4C1 MET 155 HE3 0.08 -0.02 -0.06 -0.04 2.10 2.05 3hw4C1 ALA 156 H -0.33 0.21 0.16 -0.55 8.40 7.89 3hw4C1 ALA 156 HA -0.21 0.36 1.13 -0.75 4.34 4.87 3hw4C1 ALA 156 HB3 -1.06 0.03 -0.08 -0.04 1.41 0.26 3hw4C1 THR 157 H -0.27 0.62 0.37 -0.55 8.28 8.45 3hw4C1 THR 157 HA -0.09 -0.02 0.52 -0.75 4.39 4.04 3hw4C1 THR 157 HB -1.59 0.04 0.22 -0.04 4.32 2.96 3hw4C1 THR 157 HG23 -0.10 0.04 -0.07 -0.04 1.22 1.05 3hw4C1 LYS 158 H -0.11 0.12 0.25 -0.55 8.42 8.13 3hw4C1 LYS 158 HA -0.04 0.02 0.36 -0.75 4.32 3.91 3hw4C1 LYS 158 HB2 0.06 0.13 -0.34 -0.04 1.87 1.68 3hw4C1 LYS 158 HB3 0.03 0.02 0.18 -0.04 1.79 1.98 3hw4C1 LYS 158 HG2 0.02 0.01 0.05 -0.04 1.46 1.50 3hw4C1 LYS 158 HG3 0.00 -0.05 0.04 -0.04 1.46 1.41 3hw4C1 LYS 158 HD2 0.08 0.02 -0.09 -0.04 1.69 1.65 3hw4C1 LYS 158 HD3 0.06 0.01 -0.02 -0.04 1.68 1.69 3hw4C1 LYS 158 HE2 0.03 -0.03 0.02 -0.04 2.99 2.97 3hw4C1 LYS 158 HE3 0.03 -0.00 0.01 -0.04 2.99 2.99 3hw4C1 ALA 159 H -0.18 0.33 -0.26 -0.55 8.40 7.74 3hw4C1 ALA 159 HA -0.21 -0.04 0.21 -0.75 4.34 3.54 3hw4C1 ALA 159 HB3 0.09 0.02 0.05 -0.04 1.41 1.53 3hw4C1 ASP 160 H -0.16 0.57 -0.40 -0.55 8.40 7.86 3hw4C1 ASP 160 HA 0.08 0.05 0.77 -0.75 4.63 4.77 3hw4C1 ASP 160 HB2 0.06 0.08 -0.05 -0.04 2.71 2.76 3hw4C1 ASP 160 HB3 0.19 0.19 0.08 -0.04 2.70 3.12 3hw4C1 TYR 161 H 0.21 0.18 0.03 -0.55 8.29 8.16 3hw4C1 TYR 161 HA -0.12 0.15 0.30 -0.75 4.56 4.14 3hw4C1 TYR 161 HB2 0.03 0.04 -0.04 -0.04 3.06 3.05 3hw4C1 TYR 161 HB3 0.08 0.01 0.03 -0.04 2.98 3.06 3hw4C1 TYR 161 HD2 -0.09 0.08 -0.20 -0.04 7.15 6.90 3hw4C1 TYR 161 HE2 -0.09 0.03 -0.19 -0.04 6.85 6.56 3hw4C1 THR 162 H 0.10 0.03 -0.24 -0.55 8.28 7.62 3hw4C1 THR 162 HA 0.07 0.01 0.30 -0.75 4.39 4.02 3hw4C1 THR 162 HB 0.35 0.14 -0.17 -0.04 4.32 4.60 3hw4C1 THR 162 HG23 0.35 -0.01 -0.19 -0.04 1.22 1.32 3hw4C1 LEU 163 H 0.15 0.79 0.42 -0.55 8.37 9.17 3hw4C1 LEU 163 HA 0.05 0.07 0.60 -0.75 4.35 4.31 3hw4C1 LEU 163 HB2 -0.07 0.05 0.09 -0.04 1.64 1.68 3hw4C1 LEU 163 HB3 -0.10 -0.06 0.04 -0.04 1.64 1.48 3hw4C1 LEU 163 HG -0.55 -0.03 0.00 -0.04 1.64 1.01 3hw4C1 LEU 163 HD13 -1.00 0.01 -0.03 -0.04 0.93 -0.13 3hw4C1 LEU 163 HD23 -0.10 0.03 0.01 -0.04 0.89 0.79 3hw4C1 ASP 164 H 0.02 0.12 0.16 -0.55 8.40 8.15 3hw4C1 ASP 164 HA 0.03 0.20 0.62 -0.75 4.63 4.73 3hw4C1 ASP 164 HB2 0.01 -0.04 0.20 -0.04 2.71 2.84 3hw4C1 ASP 164 HB3 0.02 0.13 0.15 -0.04 2.70 2.95 3hw4C1 GLU 165 H 0.00 0.20 0.17 -0.55 8.60 8.42 3hw4C1 GLU 165 HA 0.00 0.15 0.30 -0.75 4.29 3.99 3hw4C1 GLU 165 HB2 -0.01 -0.01 0.10 -0.04 2.09 2.12 3hw4C1 GLU 165 HB3 -0.02 0.04 0.01 -0.04 1.99 1.98 3hw4C1 GLU 165 HG2 -0.02 -0.02 0.08 -0.04 2.34 2.35 3hw4C1 GLU 165 HG3 -0.03 0.05 0.04 -0.04 2.34 2.35 3hw4C1 GLU 166 H -0.01 0.05 -0.21 -0.55 8.60 7.89 3hw4C1 GLU 166 HA -0.02 0.12 0.31 -0.75 4.29 3.94 3hw4C1 GLU 166 HB2 -0.01 0.01 0.01 -0.04 2.09 2.06 3hw4C1 GLU 166 HB3 -0.02 0.07 0.02 -0.04 1.99 2.03 3hw4C1 GLU 166 HG2 -0.01 0.07 0.01 -0.04 2.34 2.36 3hw4C1 GLU 166 HG3 -0.01 -0.12 0.04 -0.04 2.34 2.21 3hw4C1 SER 167 H -0.02 0.02 -0.25 -0.55 8.46 7.67 3hw4C1 SER 167 HA -0.05 0.10 0.48 -0.75 4.49 4.28 3hw4C1 SER 167 HB2 -0.03 0.04 0.08 -0.04 3.95 4.00 3hw4C1 SER 167 HB3 -0.03 -0.08 0.11 -0.04 3.93 3.88 3hw4C1 ARG 168 H -0.01 0.43 -0.23 -0.55 8.46 8.10 3hw4C1 ARG 168 HA -0.01 0.06 0.45 -0.75 4.34 4.09 3hw4C1 ARG 168 HB2 0.07 0.05 0.04 -0.04 1.90 2.02 3hw4C1 ARG 168 HB3 0.18 -0.03 -0.10 -0.04 1.80 1.81 3hw4C1 ARG 168 HG2 0.32 -0.03 -0.00 -0.04 1.67 1.91 3hw4C1 ARG 168 HG3 0.11 0.07 -0.05 -0.04 1.67 1.75 3hw4C1 ARG 168 HD2 0.27 -0.04 -0.05 -0.04 3.22 3.35 3hw4C1 ARG 168 HD3 0.53 0.00 -0.02 -0.04 3.22 3.69 3hw4C1 ALA 169 H -0.02 0.53 -0.14 -0.55 8.40 8.22 3hw4C1 ALA 169 HA -0.04 0.01 0.53 -0.75 4.34 4.09 3hw4C1 ALA 169 HB3 -0.05 0.03 0.09 -0.04 1.41 1.45 3hw4C1 ARG 170 H -0.05 0.41 -0.34 -0.55 8.46 7.93 3hw4C1 ARG 170 HA -0.06 0.03 0.51 -0.75 4.34 4.07 3hw4C1 ARG 170 HB2 -0.06 0.23 0.17 -0.04 1.90 2.21 3hw4C1 ARG 170 HB3 -0.05 -0.01 -0.01 -0.04 1.80 1.68 3hw4C1 ARG 170 HG2 -0.04 -0.05 0.03 -0.04 1.67 1.57 3hw4C1 ARG 170 HG3 -0.04 0.10 0.03 -0.04 1.67 1.72 3hw4C1 ARG 170 HD2 -0.03 0.01 -0.00 -0.04 3.22 3.16 3hw4C1 ARG 170 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.10 3hw4C1 ILE 171 H -0.13 0.38 -0.11 -0.55 8.25 7.85 3hw4C1 ILE 171 HA -0.18 0.05 0.57 -0.75 4.18 3.87 3hw4C1 ILE 171 HB -0.40 0.09 0.18 -0.04 1.89 1.71 3hw4C1 ILE 171 HG12 -0.22 -0.03 -0.01 -0.04 1.49 1.19 3hw4C1 ILE 171 HG13 -0.19 0.20 0.06 -0.04 1.21 1.25 3hw4C1 ILE 171 HG23 -0.94 -0.02 -0.11 -0.04 0.93 -0.18 3hw4C1 ILE 171 HD13 -0.28 -0.00 -0.11 -0.04 0.88 0.44 3hw4C1 LYS 172 H -0.10 0.74 0.01 -0.55 8.42 8.52 3hw4C1 LYS 172 HA -0.04 0.01 0.34 -0.75 4.32 3.88 3hw4C1 LYS 172 HB2 -0.06 0.07 0.16 -0.04 1.87 2.00 3hw4C1 LYS 172 HB3 -0.05 -0.08 0.06 -0.04 1.79 1.68 3hw4C1 LYS 172 HG2 0.20 -0.07 -0.01 -0.04 1.46 1.53 3hw4C1 LYS 172 HG3 0.12 0.19 0.07 -0.04 1.46 1.80 3hw4C1 LYS 172 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 3hw4C1 LYS 172 HD3 0.05 0.11 0.03 -0.04 1.68 1.83 3hw4C1 LYS 172 HE2 0.24 -0.03 -0.11 -0.04 2.99 3.05 3hw4C1 LYS 172 HE3 0.17 -0.05 -0.16 -0.04 2.99 2.90 3hw4C1 THR 173 H -0.08 0.45 -0.44 -0.55 8.28 7.67 3hw4C1 THR 173 HA -0.05 0.03 0.45 -0.75 4.39 4.06 3hw4C1 THR 173 HB -0.10 -0.02 0.07 -0.04 4.32 4.23 3hw4C1 THR 173 HG23 -0.05 0.20 0.16 -0.04 1.22 1.49 3hw4C1 ARG 174 H -0.04 0.42 -0.22 -0.55 8.46 8.07 3hw4C1 ARG 174 HA 0.00 0.04 0.63 -0.75 4.34 4.26 3hw4C1 ARG 174 HB2 -0.03 0.07 0.15 -0.04 1.90 2.04 3hw4C1 ARG 174 HB3 -0.05 0.10 0.21 -0.04 1.80 2.02 3hw4C1 ARG 174 HG2 -0.01 0.00 -0.01 -0.04 1.67 1.61 3hw4C1 ARG 174 HG3 0.02 -0.05 -0.15 -0.04 1.67 1.44 3hw4C1 ARG 174 HD2 -0.03 -0.08 0.13 -0.04 3.22 3.20 3hw4C1 ARG 174 HD3 -0.04 0.03 0.05 -0.04 3.22 3.22 3hw4C1 LEU 175 H -0.01 0.55 -0.16 -0.55 8.37 8.21 3hw4C1 LEU 175 HA 0.08 -0.01 0.31 -0.75 4.35 3.97 3hw4C1 LEU 175 HB2 -0.00 0.13 0.14 -0.04 1.64 1.87 3hw4C1 LEU 175 HB3 -0.27 -0.09 0.02 -0.04 1.64 1.26 3hw4C1 LEU 175 HG -0.17 0.15 0.02 -0.04 1.64 1.59 3hw4C1 LEU 175 HD13 -0.23 -0.01 -0.14 -0.04 0.93 0.51 3hw4C1 LEU 175 HD23 -0.38 -0.02 -0.09 -0.04 0.89 0.35 3hw4C1 PHE 176 H 0.25 0.57 -0.10 -0.55 8.34 8.51 3hw4C1 PHE 176 HA -0.00 0.14 0.60 -0.75 4.62 4.60 3hw4C1 PHE 176 HB2 -0.02 0.10 0.23 -0.04 3.15 3.42 3hw4C1 PHE 176 HB3 -0.03 0.00 -0.04 -0.04 3.06 2.95 3hw4C1 PHE 176 HD2 -0.01 0.00 -0.05 -0.04 7.28 7.18 3hw4C1 PHE 176 HE2 -0.01 -0.10 -0.15 -0.04 7.38 7.08 3hw4C1 PHE 176 HZ -0.01 -0.00 -0.04 -0.04 7.32 7.23 3hw4C1 THR 177 H 0.13 0.47 -0.35 -0.55 8.28 7.99 3hw4C1 THR 177 HA 0.03 -0.02 0.34 -0.75 4.39 3.99 3hw4C1 THR 177 HB 0.03 0.18 0.23 -0.04 4.32 4.71 3hw4C1 THR 177 HG23 -0.01 -0.02 -0.03 -0.04 1.22 1.12 3hw4C1 ILE 178 H 0.10 0.58 -0.03 -0.55 8.25 8.35 3hw4C1 ILE 178 HA 0.11 0.02 0.42 -0.75 4.18 3.98 3hw4C1 ILE 178 HB 0.38 0.09 0.15 -0.04 1.89 2.47 3hw4C1 ILE 178 HG12 -0.09 -0.02 0.02 -0.04 1.49 1.36 3hw4C1 ILE 178 HG13 0.05 0.23 0.10 -0.04 1.21 1.55 3hw4C1 ILE 178 HG23 0.34 -0.03 -0.11 -0.04 0.93 1.09 3hw4C1 ILE 178 HD13 0.25 -0.03 -0.07 -0.04 0.88 1.00 3hw4C1 ARG 179 H 0.10 0.60 -0.24 -0.55 8.46 8.37 3hw4C1 ARG 179 HA -0.23 -0.06 0.39 -0.75 4.34 3.69 3hw4C1 ARG 179 HB2 -0.27 -0.04 0.15 -0.04 1.90 1.70 3hw4C1 ARG 179 HB3 -0.32 0.24 0.25 -0.04 1.80 1.93 3hw4C1 ARG 179 HG2 -2.10 -0.15 0.02 -0.04 1.67 -0.61 3hw4C1 ARG 179 HG3 -1.71 -0.03 0.01 -0.04 1.67 -0.10 3hw4C1 ARG 179 HD2 -0.62 0.12 -0.34 -0.04 3.22 2.33 3hw4C1 ARG 179 HD3 -0.90 -0.10 -0.14 -0.04 3.22 2.05 3hw4C1 GLN 180 H -0.20 0.62 -0.03 -0.55 8.47 8.32 3hw4C1 GLN 180 HA -0.25 -0.01 0.62 -0.75 4.36 3.97 3hw4C1 GLN 180 HB2 -0.09 0.13 0.18 -0.04 2.15 2.32 3hw4C1 GLN 180 HB3 -0.09 -0.04 -0.03 -0.04 2.02 1.82 3hw4C1 GLN 180 HG2 -0.22 -0.06 0.07 -0.04 2.40 2.15 3hw4C1 GLN 180 HG3 -0.27 0.12 0.06 -0.04 2.39 2.27 3hw4C1 GLN 180 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.90 3hw4C1 GLN 180 HE22 -0.10 -0.02 0.00 -0.04 7.69 7.53 3hw4C1 GLU 181 H -0.03 0.74 -0.06 -0.55 8.60 8.70 3hw4C1 GLU 181 HA 0.01 0.04 0.60 -0.75 4.29 4.20 3hw4C1 GLU 181 HB2 0.23 0.07 0.14 -0.04 2.09 2.48 3hw4C1 GLU 181 HB3 0.20 -0.05 0.06 -0.04 1.99 2.16 3hw4C1 GLU 181 HG2 0.01 0.11 0.12 -0.04 2.34 2.54 3hw4C1 GLU 181 HG3 0.03 -0.02 -0.02 -0.04 2.34 2.29 3hw4C1 MET 182 H -0.13 0.60 -0.14 -0.55 8.47 8.24 3hw4C1 MET 182 HA -0.48 0.05 0.34 -0.75 4.52 3.68 3hw4C1 MET 182 HB2 0.03 0.14 0.10 -0.04 2.15 2.38 3hw4C1 MET 182 HB3 -0.16 -0.20 -0.13 -0.04 2.03 1.50 3hw4C1 MET 182 HG2 -1.41 -0.06 -0.05 -0.04 2.63 1.08 3hw4C1 MET 182 HG3 -0.32 0.38 0.02 -0.04 2.56 2.60 3hw4C1 MET 182 HE3 -0.59 0.00 -0.10 -0.04 2.10 1.37 3hw4C1 ALA 183 H -0.12 0.67 -0.10 -0.55 8.40 8.30 3hw4C1 ALA 183 HA 0.08 -0.17 0.52 -0.75 4.34 4.01 3hw4C1 ALA 183 HB3 -0.19 0.04 0.17 -0.04 1.41 1.40 3hw4C1 SER 184 H -0.05 0.63 -0.20 -0.55 8.46 8.28 3hw4C1 SER 184 HA -0.02 0.02 0.39 -0.75 4.49 4.13 3hw4C1 SER 184 HB2 -0.01 -0.06 0.14 -0.04 3.95 3.97 3hw4C1 SER 184 HB3 -0.03 0.09 0.16 -0.04 3.93 4.12 3hw4C1 ARG 185 H -0.03 0.21 -0.60 -0.55 8.46 7.48 3hw4C1 ARG 185 HA 0.01 0.19 0.68 -0.75 4.34 4.45 3hw4C1 ARG 185 HB2 -0.07 -0.02 0.11 -0.04 1.90 1.87 3hw4C1 ARG 185 HB3 0.01 -0.11 0.11 -0.04 1.80 1.77 3hw4C1 ARG 185 HG2 0.05 -0.02 -0.05 -0.04 1.67 1.62 3hw4C1 ARG 185 HG3 0.04 0.12 -0.07 -0.04 1.67 1.72 3hw4C1 ARG 185 HD2 0.22 0.02 -0.12 -0.04 3.22 3.31 3hw4C1 ARG 185 HD3 0.23 -0.11 -0.05 -0.04 3.22 3.25 3hw4C1 GLY 186 H 0.00 0.38 -0.20 -0.55 8.43 8.07 3hw4C1 GLY 186 HA2 0.02 0.00 0.36 -0.51 4.01 3.89 3hw4C1 GLY 186 HA3 0.01 0.14 0.50 -0.51 4.01 4.15 3hw4C1 LEU 187 H -0.03 0.49 -0.16 -0.55 8.37 8.12 3hw4C1 LEU 187 HA -0.03 0.13 0.57 -0.75 4.35 4.26 3hw4C1 LEU 187 HB2 -0.20 0.12 0.04 -0.04 1.64 1.57 3hw4C1 LEU 187 HB3 -0.21 -0.08 -0.14 -0.04 1.64 1.17 3hw4C1 LEU 187 HG -0.11 -0.13 -0.10 -0.04 1.64 1.26 3hw4C1 LEU 187 HD13 -0.02 0.06 -0.22 -0.04 0.93 0.72 3hw4C1 LEU 187 HD23 -0.19 0.02 -0.16 -0.04 0.89 0.52 3hw4C1 TRP 188 H 0.15 0.27 -0.27 -0.55 7.97 7.57 3hw4C1 TRP 188 HA -0.06 0.05 0.26 -0.75 4.62 4.11 3hw4C1 TRP 188 HB2 -0.13 0.04 -0.04 -0.04 3.23 3.06 3hw4C1 TRP 188 HB3 -0.08 0.01 0.02 -0.04 3.23 3.14 3hw4C1 TRP 188 HD1 -0.05 0.01 -0.11 -0.04 7.22 7.02 3hw4C1 TRP 188 HE1 -0.05 0.03 -0.05 -0.04 10.20 10.09 3hw4C1 TRP 188 HE3 -0.14 -0.02 0.01 -0.04 7.59 7.41 3hw4C1 TRP 188 HZ2 -0.03 0.05 0.02 -0.04 7.44 7.43 3hw4C1 TRP 188 HZ3 -0.89 0.01 -0.03 -0.04 7.13 6.18 3hw4C1 TRP 188 HH2 -0.22 -0.04 0.05 -0.04 7.19 6.94 3hw4C1 ASP 189 H 0.06 0.15 -0.28 -0.55 8.40 7.77 3hw4C1 ASP 189 HA -0.23 0.06 0.30 -0.75 4.63 4.01 3hw4C1 ASP 189 HB2 -0.02 0.06 0.03 -0.04 2.71 2.75 3hw4C1 ASP 189 HB3 -0.05 0.04 -0.07 -0.04 2.70 2.57 3hw4C1 SER 190 H -0.08 0.20 -0.19 -0.55 8.46 7.84 3hw4C1 SER 190 HA -0.10 0.08 0.43 -0.75 4.49 4.14 3hw4C1 SER 190 HB2 -0.04 0.03 0.08 -0.04 3.95 3.98 3hw4C1 SER 190 HB3 -0.04 0.06 0.14 -0.04 3.93 4.05 3hw4C1 PHE 191 H -0.04 0.46 -0.06 -0.55 8.34 8.14 3hw4C1 PHE 191 HA -0.19 -0.05 0.43 -0.75 4.62 4.06 3hw4C1 PHE 191 HB2 -0.20 -0.02 0.07 -0.04 3.15 2.96 3hw4C1 PHE 191 HB3 -0.47 0.09 0.10 -0.04 3.06 2.74 3hw4C1 PHE 191 HD2 -0.33 -0.04 -0.02 -0.04 7.28 6.85 3hw4C1 PHE 191 HE2 -0.33 0.07 -0.05 -0.04 7.38 7.03 3hw4C1 PHE 191 HZ 0.13 0.01 -0.16 -0.04 7.32 7.26 3hw4C1 ARG 192 H -0.75 0.76 -0.10 -0.55 8.46 7.81 3hw4C1 ARG 192 HA -0.87 -0.05 0.47 -0.75 4.34 3.13 3hw4C1 ARG 192 HB2 -1.73 -0.05 0.10 -0.04 1.90 0.17 3hw4C1 ARG 192 HB3 -0.79 0.13 0.17 -0.04 1.80 1.27 3hw4C1 ARG 192 HG2 -0.28 0.03 -0.25 -0.04 1.67 1.13 3hw4C1 ARG 192 HG3 -0.31 0.01 -0.02 -0.04 1.67 1.31 3hw4C1 ARG 192 HD2 -0.03 -0.03 -0.03 -0.04 3.22 3.09 3hw4C1 ARG 192 HD3 0.09 -0.02 -0.00 -0.04 3.22 3.25 3hw4C1 GLN 193 H -0.31 0.54 -0.03 -0.55 8.47 8.12 3hw4C1 GLN 193 HA -0.16 -0.01 0.33 -0.75 4.36 3.77 3hw4C1 GLN 193 HB2 -0.14 0.05 0.19 -0.04 2.15 2.20 3hw4C1 GLN 193 HB3 -0.10 -0.04 0.05 -0.04 2.02 1.89 3hw4C1 GLN 193 HG2 -0.08 -0.04 0.04 -0.04 2.40 2.28 3hw4C1 GLN 193 HG3 -0.14 -0.05 0.07 -0.04 2.39 2.23 3hw4C1 GLN 193 HE21 -0.05 -0.05 -0.03 -0.04 6.97 6.80 3hw4C1 GLN 193 HE22 -0.06 -0.02 0.00 -0.04 7.69 7.57 3hw4C1 SER 194 H -0.22 0.39 -0.43 -0.55 8.46 7.65 3hw4C1 SER 194 HA -0.10 0.07 0.47 -0.75 4.49 4.18 3hw4C1 SER 194 HB2 -0.06 -0.12 0.10 -0.04 3.95 3.82 3hw4C1 SER 194 HB3 -0.08 0.03 0.07 -0.04 3.93 3.92 3hw4C1 GLU 195 H -0.23 0.44 -0.22 -0.55 8.60 8.04 3hw4C1 GLU 195 HA -0.12 -0.04 0.46 -0.75 4.29 3.83 3hw4C1 GLU 195 HB2 -0.25 -0.01 0.15 -0.04 2.09 1.94 3hw4C1 GLU 195 HB3 -0.12 0.00 0.12 -0.04 1.99 1.94 3hw4C1 GLU 195 HG2 0.03 0.26 -0.12 -0.04 2.34 2.47 3hw4C1 GLU 195 HG3 -0.01 -0.02 0.09 -0.04 2.34 2.36 3hw4C1 ARG 196 H -0.04 0.04 0.20 -0.55 8.46 8.11 3hw4C1 ARG 196 HA -0.04 0.17 0.63 -0.75 4.34 4.35 3hw4C1 ARG 196 HB2 -0.04 0.02 0.06 -0.04 1.90 1.90 3hw4C1 ARG 196 HB3 -0.04 -0.13 0.15 -0.04 1.80 1.74 3hw4C1 ARG 196 HG2 -0.04 -0.03 0.01 -0.04 1.67 1.58 3hw4C1 ARG 196 HG3 -0.05 0.19 -0.05 -0.04 1.67 1.73 3hw4C1 ARG 196 HD2 -0.04 -0.00 0.05 -0.04 3.22 3.18 3hw4C1 ARG 196 HD3 -0.05 0.00 0.03 -0.04 3.22 3.17 3hw4C1 GLY 197 H -0.04 0.09 0.05 -0.55 8.43 7.98 3hw4C1 GLY 197 HA2 -0.05 0.19 0.58 -0.51 4.01 4.23 3hw4C1 GLY 197 HA3 -0.04 0.06 0.14 -0.51 4.01 3.66