============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 7 1.000 16.864 40.223 13.128 -99.200 -91.000 TYR 19 0.840 21.416 16.314 24.871 -99.200 -91.000 TRP 42 1.040 3.425 35.439 14.346 -99.200 -91.000 TRP6 42 1.020 5.061 34.802 15.933 -99.200 -91.000 TYR 43 0.840 -0.454 29.231 17.539 -99.200 -91.000 HIS 44 0.900 6.127 31.349 11.983 -99.200 -91.000 TRP 55 1.040 18.563 29.548 26.120 -99.200 -91.000 TRP6 55 1.020 18.636 30.992 27.989 -99.200 -91.000 PHE 66 1.000 16.105 38.849 19.512 -99.200 -91.000 TYR 73 0.840 14.369 23.940 -0.325 -99.200 -91.000 PHE 84 1.000 23.810 33.777 18.813 -99.200 -91.000 PHE 113 1.000 15.732 42.992 7.985 -99.200 -91.000 TYR 125 0.840 -5.212 41.763 -10.307 -99.200 -91.000 HIS 146 0.900 19.450 27.799 3.005 -99.200 -91.000 PHE 147 1.000 15.954 26.373 -4.601 -99.200 -91.000 TRP 153 1.040 -1.497 39.636 0.489 -99.200 -91.000 TRP6 153 1.020 -3.628 38.832 -0.158 -99.200 -91.000 TRP 159 1.040 8.153 47.747 -7.284 -99.200 -91.000 TRP6 159 1.020 9.652 46.008 -6.703 -99.200 -91.000 PHE 170 1.000 16.163 44.366 1.487 -99.200 -91.000 TRP 180 1.040 -2.783 20.823 2.965 -99.200 -91.000 TRP6 180 1.020 -0.709 21.968 2.955 -99.200 -91.000 PHE 189 1.000 3.504 24.391 9.837 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cwaA1 ARG 3 HA 0.02 -0.12 0.22 -0.75 4.34 3.70 2cwaA1 ARG 3 HB2 0.03 -0.06 0.03 -0.04 1.90 1.85 2cwaA1 ARG 3 HB3 0.04 -0.02 -0.01 -0.04 1.80 1.78 2cwaA1 ARG 3 HG2 0.03 0.17 -0.25 -0.04 1.67 1.59 2cwaA1 ARG 3 HG3 0.02 -0.06 -0.01 -0.04 1.67 1.59 2cwaA1 ARG 3 HD2 0.02 -0.05 -0.05 -0.04 3.22 3.10 2cwaA1 ARG 3 HD3 0.04 -0.02 -0.12 -0.04 3.22 3.08 2cwaA1 GLY 4 H 0.02 0.01 0.11 -0.55 8.43 8.02 2cwaA1 GLY 4 HA2 0.03 0.06 0.62 -0.51 4.01 4.21 2cwaA1 GLY 4 HA3 0.02 0.28 0.45 -0.51 4.01 4.25 2cwaA1 LEU 5 H 0.05 0.31 0.31 -0.55 8.37 8.49 2cwaA1 LEU 5 HA 0.05 0.08 0.71 -0.75 4.35 4.44 2cwaA1 LEU 5 HB2 0.12 0.09 -0.16 -0.04 1.64 1.65 2cwaA1 LEU 5 HB3 0.13 -0.05 0.05 -0.04 1.64 1.72 2cwaA1 LEU 5 HG 0.14 0.05 -0.32 -0.04 1.64 1.47 2cwaA1 LEU 5 HD13 0.06 -0.02 0.01 -0.04 0.93 0.94 2cwaA1 LEU 5 HD23 0.32 -0.00 -0.09 -0.04 0.89 1.07 2cwaA1 ASN 6 H 0.03 0.15 -0.00 -0.55 8.53 8.16 2cwaA1 ASN 6 HA -0.00 0.19 0.80 -0.75 4.76 5.00 2cwaA1 ASN 6 HB2 0.00 0.09 -0.21 -0.04 2.88 2.73 2cwaA1 ASN 6 HB3 -0.01 -0.01 0.09 -0.04 2.79 2.82 2cwaA1 ASN 6 HD21 -0.31 0.51 0.20 -0.04 7.03 7.39 2cwaA1 ASN 6 HD22 -0.13 -0.01 0.02 -0.04 7.74 7.58 2cwaA1 ARG 7 H 0.05 0.60 0.32 -0.55 8.46 8.88 2cwaA1 ARG 7 HA -0.15 0.37 1.19 -0.75 4.34 4.99 2cwaA1 ARG 7 HB2 0.11 -0.07 0.15 -0.04 1.90 2.05 2cwaA1 ARG 7 HB3 -0.29 0.04 0.06 -0.04 1.80 1.56 2cwaA1 ARG 7 HG2 -0.04 0.14 -0.05 -0.04 1.67 1.68 2cwaA1 ARG 7 HG3 0.01 -0.18 -0.23 -0.04 1.67 1.23 2cwaA1 ARG 7 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 2cwaA1 ARG 7 HD3 0.06 0.02 -0.01 -0.04 3.22 3.25 2cwaA1 VAL 8 H -0.32 0.72 0.23 -0.55 8.24 8.32 2cwaA1 VAL 8 HA -0.15 0.21 1.05 -0.75 4.13 4.50 2cwaA1 VAL 8 HB -0.20 -0.11 -0.29 -0.04 2.12 1.48 2cwaA1 VAL 8 HG13 -0.17 0.01 -0.33 -0.04 0.97 0.43 2cwaA1 VAL 8 HG23 -0.14 -0.01 -0.31 -0.04 0.95 0.45 2cwaA1 PHE 9 H 0.07 0.74 0.33 -0.55 8.34 8.92 2cwaA1 PHE 9 HA 0.11 0.30 1.08 -0.75 4.62 5.35 2cwaA1 PHE 9 HB2 0.15 -0.02 0.17 -0.04 3.15 3.41 2cwaA1 PHE 9 HB3 0.28 -0.00 -0.00 -0.04 3.06 3.29 2cwaA1 PHE 9 HD2 0.39 0.05 -0.07 -0.04 7.28 7.61 2cwaA1 PHE 9 HE2 0.14 -0.01 -0.07 -0.04 7.38 7.39 2cwaA1 PHE 9 HZ 0.00 -0.01 -0.06 -0.04 7.32 7.22 2cwaA1 LEU 10 H 0.13 0.68 0.30 -0.55 8.37 8.93 2cwaA1 LEU 10 HA 0.10 0.31 0.95 -0.75 4.35 4.95 2cwaA1 LEU 10 HB2 -0.00 -0.05 0.00 -0.04 1.64 1.55 2cwaA1 LEU 10 HB3 0.05 0.03 -0.07 -0.04 1.64 1.60 2cwaA1 LEU 10 HG -0.15 -0.09 -0.48 -0.04 1.64 0.87 2cwaA1 LEU 10 HD13 -0.17 -0.01 -0.20 -0.04 0.93 0.51 2cwaA1 LEU 10 HD23 -0.57 0.02 0.02 -0.04 0.89 0.31 2cwaA1 ILE 11 H 0.29 0.67 0.33 -0.55 8.25 8.99 2cwaA1 ILE 11 HA 0.24 0.44 1.08 -0.75 4.18 5.18 2cwaA1 ILE 11 HB 0.18 -0.16 0.21 -0.04 1.89 2.08 2cwaA1 ILE 11 HG12 0.35 0.06 0.07 -0.04 1.49 1.93 2cwaA1 ILE 11 HG13 0.31 -0.10 -0.36 -0.04 1.21 1.03 2cwaA1 ILE 11 HG23 0.11 0.02 -0.11 -0.04 0.93 0.91 2cwaA1 ILE 11 HD13 -0.03 0.00 -0.06 -0.04 0.88 0.75 2cwaA1 GLY 12 H 0.16 0.53 0.33 -0.55 8.43 8.91 2cwaA1 GLY 12 HA2 0.04 0.07 0.61 -0.51 4.01 4.22 2cwaA1 GLY 12 HA3 0.15 0.01 0.30 -0.51 4.01 3.96 2cwaA1 ALA 13 H -0.11 0.49 0.42 -0.55 8.40 8.66 2cwaA1 ALA 13 HA -0.01 0.36 0.81 -0.75 4.34 4.74 2cwaA1 ALA 13 HB3 -0.06 0.00 -0.13 -0.04 1.41 1.19 2cwaA1 LEU 14 H -0.01 0.51 0.09 -0.55 8.37 8.42 2cwaA1 LEU 14 HA 0.03 0.19 0.69 -0.75 4.35 4.51 2cwaA1 LEU 14 HB2 0.00 -0.07 0.17 -0.04 1.64 1.70 2cwaA1 LEU 14 HB3 0.01 0.15 0.01 -0.04 1.64 1.77 2cwaA1 LEU 14 HG -0.02 0.16 0.01 -0.04 1.64 1.75 2cwaA1 LEU 14 HD13 -0.02 0.03 -0.09 -0.04 0.93 0.81 2cwaA1 LEU 14 HD23 0.00 -0.03 -0.13 -0.04 0.89 0.69 2cwaA1 ALA 15 H 0.06 0.56 0.35 -0.55 8.40 8.83 2cwaA1 ALA 15 HA 0.05 0.14 0.44 -0.75 4.34 4.22 2cwaA1 ALA 15 HB3 0.15 -0.03 0.02 -0.04 1.41 1.51 2cwaA1 THR 16 H 0.03 0.21 -0.09 -0.55 8.28 7.89 2cwaA1 THR 16 HA 0.01 0.14 0.67 -0.75 4.39 4.47 2cwaA1 THR 16 HB 0.01 0.01 0.08 -0.04 4.32 4.37 2cwaA1 THR 16 HG23 0.01 -0.01 -0.24 -0.04 1.22 0.94 2cwaA1 ARG 17 H 0.01 0.10 0.13 -0.55 8.46 8.15 2cwaA1 ARG 17 HA 0.02 0.06 0.41 -0.75 4.34 4.07 2cwaA1 ARG 17 HB2 0.01 -0.11 0.20 -0.04 1.90 1.96 2cwaA1 ARG 17 HB3 0.01 0.00 0.12 -0.04 1.80 1.89 2cwaA1 ARG 17 HG2 0.02 0.17 0.03 -0.04 1.67 1.85 2cwaA1 ARG 17 HG3 0.02 0.09 0.22 -0.04 1.67 1.96 2cwaA1 ARG 17 HD2 0.02 -0.08 0.07 -0.04 3.22 3.19 2cwaA1 ARG 17 HD3 0.02 -0.02 0.04 -0.04 3.22 3.21 2cwaA1 PRO 18 HA 0.01 0.06 0.52 -0.51 4.44 4.52 2cwaA1 PRO 18 HB2 0.03 0.05 -0.05 -0.04 2.28 2.26 2cwaA1 PRO 18 HB3 0.02 -0.05 0.07 -0.04 2.02 2.02 2cwaA1 PRO 18 HG2 0.04 -0.02 0.11 -0.04 2.03 2.11 2cwaA1 PRO 18 HG3 0.04 0.01 0.06 -0.04 2.03 2.09 2cwaA1 PRO 18 HD2 0.02 0.18 0.22 -0.04 3.68 4.07 2cwaA1 PRO 18 HD3 0.02 0.10 0.06 -0.04 3.65 3.78 2cwaA1 ASP 19 H 0.00 0.49 0.24 -0.55 8.40 8.58 2cwaA1 ASP 19 HA 0.00 0.21 0.73 -0.75 4.63 4.82 2cwaA1 ASP 19 HB2 -0.01 -0.03 0.16 -0.04 2.71 2.79 2cwaA1 ASP 19 HB3 -0.01 0.00 0.08 -0.04 2.70 2.74 2cwaA1 ARG 21 HA 0.04 -0.08 0.26 -0.75 4.34 3.80 2cwaA1 ARG 21 HB2 0.01 -0.03 0.02 -0.04 1.90 1.86 2cwaA1 ARG 21 HB3 0.00 -0.04 -0.00 -0.04 1.80 1.71 2cwaA1 ARG 21 HG2 -0.04 0.13 -0.31 -0.04 1.67 1.41 2cwaA1 ARG 21 HG3 -0.05 -0.05 -0.09 -0.04 1.67 1.43 2cwaA1 ARG 21 HD2 -0.01 -0.02 -0.09 -0.04 3.22 3.06 2cwaA1 ARG 21 HD3 -0.02 -0.01 -0.10 -0.04 3.22 3.05 2cwaA1 TYR 22 H 0.15 0.16 0.13 -0.55 8.29 8.18 2cwaA1 TYR 22 HA -0.00 0.33 0.89 -0.75 4.56 5.02 2cwaA1 TYR 22 HB2 -0.00 -0.05 0.02 -0.04 3.06 2.98 2cwaA1 TYR 22 HB3 -0.01 0.04 -0.12 -0.04 2.98 2.85 2cwaA1 TYR 22 HD2 -0.00 -0.05 -0.36 -0.04 7.15 6.69 2cwaA1 TYR 22 HE2 -0.01 -0.00 -0.08 -0.04 6.85 6.72 2cwaA1 THR 23 H 0.09 0.40 0.19 -0.55 8.28 8.40 2cwaA1 THR 23 HA 0.04 0.16 0.52 -0.75 4.39 4.36 2cwaA1 THR 23 HB 0.02 0.03 0.17 -0.04 4.32 4.50 2cwaA1 THR 23 HG23 0.01 0.08 0.03 -0.04 1.22 1.30 2cwaA1 PRO 24 HA 0.02 0.15 0.47 -0.51 4.44 4.57 2cwaA1 PRO 24 HB2 0.01 -0.00 0.06 -0.04 2.28 2.31 2cwaA1 PRO 24 HB3 0.01 0.05 0.11 -0.04 2.02 2.14 2cwaA1 PRO 24 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 2cwaA1 PRO 24 HG3 0.01 0.08 0.08 -0.04 2.03 2.17 2cwaA1 PRO 24 HD2 0.02 0.07 0.22 -0.04 3.68 3.94 2cwaA1 PRO 24 HD3 0.02 0.17 0.23 -0.04 3.65 4.03 2cwaA1 ALA 25 H 0.02 0.07 -0.25 -0.55 8.40 7.70 2cwaA1 ALA 25 HA 0.01 0.16 0.48 -0.75 4.34 4.24 2cwaA1 ALA 25 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 2cwaA1 GLY 26 H 0.06 0.47 -0.71 -0.55 8.43 7.70 2cwaA1 GLY 26 HA2 0.09 0.08 0.18 -0.51 4.01 3.85 2cwaA1 GLY 26 HA3 0.04 0.12 0.47 -0.51 4.01 4.13 2cwaA1 LEU 27 H 0.08 -0.03 -0.14 -0.55 8.37 7.73 2cwaA1 LEU 27 HA 0.06 0.11 0.72 -0.75 4.35 4.48 2cwaA1 LEU 27 HB2 0.02 0.03 0.01 -0.04 1.64 1.66 2cwaA1 LEU 27 HB3 0.02 -0.09 0.12 -0.04 1.64 1.64 2cwaA1 LEU 27 HG -0.03 0.17 -0.25 -0.04 1.64 1.49 2cwaA1 LEU 27 HD13 -0.01 -0.02 0.10 -0.04 0.93 0.96 2cwaA1 LEU 27 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.81 2cwaA1 ALA 28 H -0.00 0.08 0.23 -0.55 8.40 8.16 2cwaA1 ALA 28 HA -0.75 0.25 0.59 -0.75 4.34 3.68 2cwaA1 ALA 28 HB3 -0.23 0.02 0.00 -0.04 1.41 1.17 2cwaA1 ILE 29 H -0.32 1.00 0.36 -0.55 8.25 8.74 2cwaA1 ILE 29 HA -0.09 0.17 0.99 -0.75 4.18 4.50 2cwaA1 ILE 29 HB -0.09 0.05 0.10 -0.04 1.89 1.91 2cwaA1 ILE 29 HG12 -0.06 -0.01 -0.15 -0.04 1.49 1.24 2cwaA1 ILE 29 HG13 -0.08 0.06 -0.43 -0.04 1.21 0.72 2cwaA1 ILE 29 HG23 -0.05 -0.02 -0.14 -0.04 0.93 0.68 2cwaA1 ILE 29 HD13 -0.03 -0.04 -0.11 -0.04 0.88 0.66 2cwaA1 LEU 30 H -0.05 0.67 0.16 -0.55 8.37 8.60 2cwaA1 LEU 30 HA -0.04 0.35 0.89 -0.75 4.35 4.80 2cwaA1 LEU 30 HB2 -0.02 0.03 -0.23 -0.04 1.64 1.38 2cwaA1 LEU 30 HB3 0.01 -0.11 0.07 -0.04 1.64 1.57 2cwaA1 LEU 30 HG 0.03 -0.08 -0.33 -0.04 1.64 1.22 2cwaA1 LEU 30 HD13 0.02 0.03 -0.14 -0.04 0.93 0.79 2cwaA1 LEU 30 HD23 0.13 0.03 -0.16 -0.04 0.89 0.84 2cwaA1 ASP 31 H -0.02 0.60 0.20 -0.55 8.40 8.63 2cwaA1 ASP 31 HA -0.01 0.24 1.02 -0.75 4.63 5.12 2cwaA1 ASP 31 HB2 -0.02 0.03 0.16 -0.04 2.71 2.84 2cwaA1 ASP 31 HB3 -0.02 -0.03 -0.01 -0.04 2.70 2.60 2cwaA1 LEU 32 H 0.01 0.77 0.43 -0.55 8.37 9.03 2cwaA1 LEU 32 HA 0.02 0.14 0.89 -0.75 4.35 4.65 2cwaA1 LEU 32 HB2 0.02 -0.03 -0.05 -0.04 1.64 1.54 2cwaA1 LEU 32 HB3 0.02 -0.01 -0.04 -0.04 1.64 1.57 2cwaA1 LEU 32 HG 0.01 0.04 -0.26 -0.04 1.64 1.39 2cwaA1 LEU 32 HD13 0.01 -0.03 -0.30 -0.04 0.93 0.57 2cwaA1 LEU 32 HD23 -0.02 0.00 -0.14 -0.04 0.89 0.69 2cwaA1 THR 33 H 0.04 0.24 0.11 -0.55 8.28 8.12 2cwaA1 THR 33 HA 0.11 0.29 0.95 -0.75 4.39 4.97 2cwaA1 THR 33 HB 0.07 -0.11 0.12 -0.04 4.32 4.36 2cwaA1 THR 33 HG23 0.17 0.00 -0.24 -0.04 1.22 1.11 2cwaA1 LEU 34 H 0.21 0.75 0.25 -0.55 8.37 9.04 2cwaA1 LEU 34 HA 0.12 0.26 0.80 -0.75 4.35 4.78 2cwaA1 LEU 34 HB2 0.33 0.03 0.04 -0.04 1.64 1.99 2cwaA1 LEU 34 HB3 0.49 -0.01 -0.18 -0.04 1.64 1.89 2cwaA1 LEU 34 HG 0.12 0.06 -0.25 -0.04 1.64 1.53 2cwaA1 LEU 34 HD13 0.07 -0.02 -0.36 -0.04 0.93 0.58 2cwaA1 LEU 34 HD23 0.13 -0.01 -0.24 -0.04 0.89 0.72 2cwaA1 ALA 35 H -0.06 0.64 0.39 -0.55 8.40 8.82 2cwaA1 ALA 35 HA -0.56 0.37 1.22 -0.75 4.34 4.61 2cwaA1 ALA 35 HB3 -0.38 0.03 0.14 -0.04 1.41 1.15 2cwaA1 GLY 36 H -1.81 0.59 0.45 -0.55 8.43 7.12 2cwaA1 GLY 36 HA2 -0.64 0.03 0.84 -0.51 4.01 3.73 2cwaA1 GLY 36 HA3 -1.22 0.08 0.45 -0.51 4.01 2.81 2cwaA1 GLN 37 H -0.32 0.73 0.46 -0.55 8.47 8.79 2cwaA1 GLN 37 HA -0.29 0.17 0.85 -0.75 4.36 4.34 2cwaA1 GLN 37 HB2 -0.13 0.15 0.21 -0.04 2.15 2.33 2cwaA1 GLN 37 HB3 -0.28 -0.05 -0.09 -0.04 2.02 1.56 2cwaA1 GLN 37 HG2 -0.19 0.04 -0.28 -0.04 2.40 1.93 2cwaA1 GLN 37 HG3 -0.11 -0.10 -0.16 -0.04 2.39 1.98 2cwaA1 GLN 37 HE21 -0.06 -0.00 -0.08 -0.04 6.97 6.78 2cwaA1 GLN 37 HE22 -0.06 -0.04 -0.10 -0.04 7.69 7.45 2cwaA1 ASP 38 H -0.02 0.76 0.46 -0.55 8.40 9.06 2cwaA1 ASP 38 HA -0.00 -0.03 0.70 -0.75 4.63 4.54 2cwaA1 ASP 38 HB2 0.11 0.04 -0.32 -0.04 2.71 2.49 2cwaA1 ASP 38 HB3 0.07 0.01 -0.11 -0.04 2.70 2.63 2cwaA1 LEU 39 H 0.00 0.22 0.17 -0.55 8.37 8.22 2cwaA1 LEU 39 HA -0.01 0.22 0.90 -0.75 4.35 4.70 2cwaA1 LEU 39 HB2 -0.02 -0.09 -0.02 -0.04 1.64 1.48 2cwaA1 LEU 39 HB3 -0.01 -0.02 0.12 -0.04 1.64 1.70 2cwaA1 LEU 39 HG -0.02 -0.04 -0.17 -0.04 1.64 1.37 2cwaA1 LEU 39 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 2cwaA1 LEU 39 HD23 -0.02 0.04 -0.47 -0.04 0.89 0.40 2cwaA1 LEU 40 H -0.02 0.86 0.22 -0.55 8.37 8.88 2cwaA1 LEU 40 HA -0.01 0.13 0.59 -0.75 4.35 4.31 2cwaA1 LEU 40 HB2 -0.04 0.05 0.19 -0.04 1.64 1.79 2cwaA1 LEU 40 HB3 -0.03 -0.02 0.10 -0.04 1.64 1.65 2cwaA1 LEU 40 HG -0.00 0.09 -0.00 -0.04 1.64 1.69 2cwaA1 LEU 40 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 2cwaA1 LEU 40 HD23 0.02 -0.01 -0.21 -0.04 0.89 0.65 2cwaA1 ARG 48 HA -0.06 -0.10 0.37 -0.75 4.34 3.80 2cwaA1 ARG 48 HB2 -0.10 -0.02 -0.04 -0.04 1.90 1.70 2cwaA1 ARG 48 HB3 -0.08 -0.05 0.20 -0.04 1.80 1.83 2cwaA1 ARG 48 HG2 -0.08 0.02 -0.31 -0.04 1.67 1.26 2cwaA1 ARG 48 HG3 -0.13 0.00 -0.03 -0.04 1.67 1.47 2cwaA1 ARG 48 HD2 -0.25 -0.02 -0.03 -0.04 3.22 2.88 2cwaA1 ARG 48 HD3 -0.14 -0.04 -0.02 -0.04 3.22 2.98 2cwaA1 GLU 49 H -0.04 0.09 0.16 -0.55 8.60 8.26 2cwaA1 GLU 49 HA -0.02 0.21 0.96 -0.75 4.29 4.68 2cwaA1 GLU 49 HB2 -0.03 0.02 0.02 -0.04 2.09 2.06 2cwaA1 GLU 49 HB3 -0.02 -0.01 0.07 -0.04 1.99 1.99 2cwaA1 GLU 49 HG2 -0.03 -0.04 0.19 -0.04 2.34 2.42 2cwaA1 GLU 49 HG3 -0.02 -0.01 0.11 -0.04 2.34 2.38 2cwaA1 VAL 50 H 0.00 0.66 0.45 -0.55 8.24 8.80 2cwaA1 VAL 50 HA 0.02 0.17 1.01 -0.75 4.13 4.58 2cwaA1 VAL 50 HB 0.12 0.04 0.03 -0.04 2.12 2.27 2cwaA1 VAL 50 HG13 -0.00 0.01 -0.19 -0.04 0.97 0.75 2cwaA1 VAL 50 HG23 0.09 -0.00 -0.05 -0.04 0.95 0.95 2cwaA1 SER 51 H 0.06 0.29 0.27 -0.55 8.46 8.53 2cwaA1 SER 51 HA -0.24 0.22 1.04 -0.75 4.49 4.75 2cwaA1 SER 51 HB2 -0.21 0.03 0.09 -0.04 3.95 3.81 2cwaA1 SER 51 HB3 -0.10 -0.01 -0.10 -0.04 3.93 3.68 2cwaA1 TRP 52 H -0.73 0.62 0.41 -0.55 7.97 7.73 2cwaA1 TRP 52 HA -0.08 0.09 0.66 -0.75 4.62 4.54 2cwaA1 TRP 52 HB2 -0.44 0.00 -0.05 -0.04 3.23 2.70 2cwaA1 TRP 52 HB3 -0.07 0.11 -0.06 -0.04 3.23 3.17 2cwaA1 TRP 52 HD1 0.00 -0.01 -0.35 -0.04 7.22 6.82 2cwaA1 TRP 52 HE1 0.02 -0.00 -0.33 -0.04 10.20 9.84 2cwaA1 TRP 52 HE3 -0.07 0.04 -0.45 -0.04 7.59 7.07 2cwaA1 TRP 52 HZ2 0.04 0.07 -0.22 -0.04 7.44 7.29 2cwaA1 TRP 52 HZ3 0.07 -0.03 -0.48 -0.04 7.13 6.65 2cwaA1 TRP 52 HH2 0.05 0.03 -0.36 -0.04 7.19 6.86 2cwaA1 TYR 53 H 0.20 0.27 0.11 -0.55 8.29 8.32 2cwaA1 TYR 53 HA 0.14 0.28 0.88 -0.75 4.56 5.10 2cwaA1 TYR 53 HB2 0.10 -0.02 0.13 -0.04 3.06 3.23 2cwaA1 TYR 53 HB3 0.07 0.01 -0.04 -0.04 2.98 2.98 2cwaA1 TYR 53 HD2 0.02 -0.00 -0.12 -0.04 7.15 7.00 2cwaA1 TYR 53 HE2 -0.04 0.02 -0.12 -0.04 6.85 6.67 2cwaA1 HIS 54 H 0.47 0.83 0.26 -0.55 8.41 9.41 2cwaA1 HIS 54 HA 0.26 0.17 1.05 -0.75 4.63 5.36 2cwaA1 HIS 54 HB2 0.15 -0.01 0.01 -0.04 3.26 3.38 2cwaA1 HIS 54 HB3 0.05 0.06 -0.14 -0.04 3.20 3.13 2cwaA1 HIS 54 HD2 -1.06 -0.00 -0.17 -0.04 6.97 5.69 2cwaA1 HIS 54 HE1 0.02 -0.04 -0.51 -0.04 7.75 7.19 2cwaA1 ARG 55 H 0.20 0.16 0.14 -0.55 8.46 8.40 2cwaA1 ARG 55 HA 0.07 0.26 0.87 -0.75 4.34 4.79 2cwaA1 ARG 55 HB2 -0.02 -0.05 0.15 -0.04 1.90 1.94 2cwaA1 ARG 55 HB3 -0.02 0.05 -0.00 -0.04 1.80 1.78 2cwaA1 ARG 55 HG2 -0.03 0.02 -0.09 -0.04 1.67 1.53 2cwaA1 ARG 55 HG3 -0.11 -0.02 -0.04 -0.04 1.67 1.45 2cwaA1 ARG 55 HD2 -0.11 0.02 -0.07 -0.04 3.22 3.03 2cwaA1 ARG 55 HD3 -0.17 -0.01 -0.08 -0.04 3.22 2.93 2cwaA1 VAL 56 H 0.04 0.77 0.42 -0.55 8.24 8.93 2cwaA1 VAL 56 HA -0.00 0.31 1.01 -0.75 4.13 4.69 2cwaA1 VAL 56 HB 0.01 -0.04 -0.04 -0.04 2.12 2.01 2cwaA1 VAL 56 HG13 -0.04 0.00 -0.26 -0.04 0.97 0.63 2cwaA1 VAL 56 HG23 0.03 0.01 -0.33 -0.04 0.95 0.61 2cwaA1 ARG 57 H -0.03 0.54 0.36 -0.55 8.46 8.78 2cwaA1 ARG 57 HA -0.02 0.32 1.21 -0.75 4.34 5.10 2cwaA1 ARG 57 HB2 -0.03 -0.03 -0.09 -0.04 1.90 1.72 2cwaA1 ARG 57 HB3 -0.03 -0.03 0.09 -0.04 1.80 1.79 2cwaA1 ARG 57 HG2 -0.04 -0.05 -0.40 -0.04 1.67 1.15 2cwaA1 ARG 57 HG3 -0.04 0.11 -0.15 -0.04 1.67 1.55 2cwaA1 ARG 57 HD2 -0.03 -0.04 -0.11 -0.04 3.22 3.00 2cwaA1 ARG 57 HD3 -0.03 -0.01 -0.12 -0.04 3.22 3.01 2cwaA1 LEU 58 H -0.02 0.80 0.34 -0.55 8.37 8.94 2cwaA1 LEU 58 HA -0.04 0.29 0.81 -0.75 4.35 4.66 2cwaA1 LEU 58 HB2 0.02 0.08 0.10 -0.04 1.64 1.81 2cwaA1 LEU 58 HB3 0.03 -0.00 -0.20 -0.04 1.64 1.43 2cwaA1 LEU 58 HG 0.01 -0.11 -0.22 -0.04 1.64 1.29 2cwaA1 LEU 58 HD13 0.17 0.05 -0.16 -0.04 0.93 0.95 2cwaA1 LEU 58 HD23 0.01 0.07 -0.32 -0.04 0.89 0.61 2cwaA1 LEU 59 H -0.06 0.25 0.17 -0.55 8.37 8.19 2cwaA1 LEU 59 HA -0.06 0.42 1.02 -0.75 4.35 4.98 2cwaA1 LEU 59 HB2 -0.06 -0.02 0.02 -0.04 1.64 1.54 2cwaA1 LEU 59 HB3 -0.04 -0.08 0.14 -0.04 1.64 1.61 2cwaA1 LEU 59 HG -0.05 0.02 -0.32 -0.04 1.64 1.25 2cwaA1 LEU 59 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.78 2cwaA1 LEU 59 HD23 -0.04 0.04 -0.05 -0.04 0.89 0.79 2cwaA1 GLY 60 H -0.05 0.34 0.24 -0.55 8.43 8.42 2cwaA1 GLY 60 HA2 -0.02 -0.00 0.45 -0.51 4.01 3.94 2cwaA1 GLY 60 HA3 -0.03 -0.00 0.43 -0.51 4.01 3.90 2cwaA1 ARG 61 H -0.03 0.14 0.24 -0.55 8.46 8.27 2cwaA1 ARG 61 HA -0.03 0.06 0.46 -0.75 4.34 4.08 2cwaA1 ARG 61 HB2 -0.03 0.06 0.09 -0.04 1.90 1.97 2cwaA1 ARG 61 HB3 -0.02 -0.01 0.17 -0.04 1.80 1.90 2cwaA1 ARG 61 HG2 -0.03 -0.06 0.17 -0.04 1.67 1.71 2cwaA1 ARG 61 HG3 -0.03 0.08 0.02 -0.04 1.67 1.69 2cwaA1 ARG 61 HD2 -0.00 0.02 0.01 -0.04 3.22 3.21 2cwaA1 ARG 61 HD3 -0.01 -0.02 0.05 -0.04 3.22 3.21 2cwaA1 GLN 62 H -0.05 0.16 -0.03 -0.55 8.47 8.01 2cwaA1 GLN 62 HA -0.02 0.08 0.48 -0.75 4.36 4.15 2cwaA1 GLN 62 HB2 -0.07 0.06 0.14 -0.04 2.15 2.24 2cwaA1 GLN 62 HB3 0.06 -0.04 0.05 -0.04 2.02 2.05 2cwaA1 GLN 62 HG2 -0.09 -0.16 0.11 -0.04 2.40 2.22 2cwaA1 GLN 62 HG3 -0.33 0.39 0.24 -0.04 2.39 2.64 2cwaA1 GLN 62 HE21 0.39 0.02 0.13 -0.04 6.97 7.47 2cwaA1 GLN 62 HE22 0.29 -0.02 0.18 -0.04 7.69 8.10 2cwaA1 ALA 63 H -0.02 0.25 -0.63 -0.55 8.40 7.45 2cwaA1 ALA 63 HA 0.09 0.08 0.40 -0.75 4.34 4.16 2cwaA1 ALA 63 HB3 -0.05 -0.02 -0.49 -0.04 1.41 0.81 2cwaA1 GLU 64 H -0.04 0.44 -0.09 -0.55 8.60 8.37 2cwaA1 GLU 64 HA -0.00 0.01 0.16 -0.75 4.29 3.70 2cwaA1 GLU 64 HB2 -0.02 0.05 0.12 -0.04 2.09 2.20 2cwaA1 GLU 64 HB3 0.02 -0.03 0.10 -0.04 1.99 2.04 2cwaA1 GLU 64 HG2 0.15 -0.01 -0.02 -0.04 2.34 2.42 2cwaA1 GLU 64 HG3 0.01 0.07 -0.01 -0.04 2.34 2.37 2cwaA1 TRP 66 HA 0.02 -0.08 0.23 -0.75 4.62 4.03 2cwaA1 TRP 66 HB2 0.00 0.07 0.01 -0.04 3.23 3.27 2cwaA1 TRP 66 HB3 0.02 -0.15 0.08 -0.04 3.23 3.13 2cwaA1 TRP 66 HD1 0.01 0.15 0.10 -0.04 7.22 7.44 2cwaA1 TRP 66 HE1 0.06 0.01 0.16 -0.04 10.20 10.39 2cwaA1 TRP 66 HE3 0.03 -0.04 -0.02 -0.04 7.59 7.51 2cwaA1 TRP 66 HZ2 0.06 0.04 0.14 -0.04 7.44 7.63 2cwaA1 TRP 66 HZ3 0.03 -0.02 -0.00 -0.04 7.13 7.10 2cwaA1 TRP 66 HH2 0.04 -0.03 0.05 -0.04 7.19 7.21 2cwaA1 GLY 67 H 0.03 0.45 -1.33 -0.55 8.43 7.04 2cwaA1 GLY 67 HA2 0.09 -0.04 0.39 -0.51 4.01 3.93 2cwaA1 GLY 67 HA3 0.06 0.02 0.23 -0.51 4.01 3.81 2cwaA1 ASP 68 H 0.08 0.14 0.21 -0.55 8.40 8.28 2cwaA1 ASP 68 HA 0.06 0.00 0.34 -0.75 4.63 4.28 2cwaA1 ASP 68 HB2 0.05 0.25 0.08 -0.04 2.71 3.05 2cwaA1 ASP 68 HB3 0.05 -0.06 0.19 -0.04 2.70 2.83 2cwaA1 LEU 69 H 0.14 0.27 -0.23 -0.55 8.37 8.00 2cwaA1 LEU 69 HA 0.11 0.18 0.92 -0.75 4.35 4.80 2cwaA1 LEU 69 HB2 0.34 0.11 -0.15 -0.04 1.64 1.89 2cwaA1 LEU 69 HB3 0.31 -0.08 -0.03 -0.04 1.64 1.80 2cwaA1 LEU 69 HG 0.12 -0.05 -0.03 -0.04 1.64 1.64 2cwaA1 LEU 69 HD13 0.06 -0.02 -0.37 -0.04 0.93 0.56 2cwaA1 LEU 69 HD23 0.14 -0.02 -0.04 -0.04 0.89 0.94 2cwaA1 LEU 70 H 0.11 0.10 0.14 -0.55 8.37 8.18 2cwaA1 LEU 70 HA 0.03 0.15 0.97 -0.75 4.35 4.76 2cwaA1 LEU 70 HB2 0.04 -0.01 0.10 -0.04 1.64 1.74 2cwaA1 LEU 70 HB3 -0.02 0.01 0.02 -0.04 1.64 1.61 2cwaA1 LEU 70 HG 0.18 0.11 -0.00 -0.04 1.64 1.89 2cwaA1 LEU 70 HD13 -0.13 -0.00 -0.07 -0.04 0.93 0.69 2cwaA1 LEU 70 HD23 -0.19 0.02 -0.16 -0.04 0.89 0.53 2cwaA1 ASP 71 H 0.01 0.17 0.18 -0.55 8.40 8.22 2cwaA1 ASP 71 HA 0.02 0.17 0.93 -0.75 4.63 5.00 2cwaA1 ASP 71 HB2 0.02 0.02 -0.10 -0.04 2.71 2.61 2cwaA1 ASP 71 HB3 0.01 0.09 -0.02 -0.04 2.70 2.75 2cwaA1 GLN 72 H 0.01 0.07 0.08 -0.55 8.47 8.08 2cwaA1 GLN 72 HA 0.01 0.15 0.15 -0.75 4.36 3.91 2cwaA1 GLN 72 HB2 0.01 -0.16 0.02 -0.04 2.15 1.98 2cwaA1 GLN 72 HB3 0.01 -0.04 0.08 -0.04 2.02 2.03 2cwaA1 GLN 72 HG2 0.01 -0.00 -0.15 -0.04 2.40 2.21 2cwaA1 GLN 72 HG3 0.01 0.19 -0.29 -0.04 2.39 2.26 2cwaA1 GLN 72 HE21 0.01 -0.06 0.06 -0.04 6.97 6.93 2cwaA1 GLN 72 HE22 0.02 0.70 0.33 -0.04 7.69 8.70 2cwaA1 GLY 73 H 0.00 0.82 0.25 -0.55 8.43 8.95 2cwaA1 GLY 73 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.80 2cwaA1 GLY 73 HA3 -0.01 0.11 0.61 -0.51 4.01 4.22 2cwaA1 GLN 74 H -0.01 0.47 -0.38 -0.55 8.47 8.00 2cwaA1 GLN 74 HA -0.01 -0.00 0.43 -0.75 4.36 4.02 2cwaA1 GLN 74 HB2 -0.01 -0.04 0.16 -0.04 2.15 2.22 2cwaA1 GLN 74 HB3 -0.03 0.02 0.15 -0.04 2.02 2.12 2cwaA1 GLN 74 HG2 -0.08 -0.04 -0.02 -0.04 2.40 2.22 2cwaA1 GLN 74 HG3 -0.07 0.12 -0.35 -0.04 2.39 2.06 2cwaA1 GLN 74 HE21 -0.02 -0.02 0.09 -0.04 6.97 6.98 2cwaA1 GLN 74 HE22 -0.04 0.32 0.27 -0.04 7.69 8.20 2cwaA1 LEU 75 H -0.02 0.14 0.26 -0.55 8.37 8.21 2cwaA1 LEU 75 HA -0.00 0.23 0.82 -0.75 4.35 4.65 2cwaA1 LEU 75 HB2 -0.00 0.05 0.06 -0.04 1.64 1.71 2cwaA1 LEU 75 HB3 0.01 0.01 -0.02 -0.04 1.64 1.60 2cwaA1 LEU 75 HG -0.01 -0.02 0.03 -0.04 1.64 1.60 2cwaA1 LEU 75 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.81 2cwaA1 LEU 75 HD23 -0.02 -0.00 -0.20 -0.04 0.89 0.62 2cwaA1 VAL 76 H 0.03 0.62 0.40 -0.55 8.24 8.74 2cwaA1 VAL 76 HA -0.03 0.21 0.99 -0.75 4.13 4.54 2cwaA1 VAL 76 HB -0.13 -0.01 -0.11 -0.04 2.12 1.84 2cwaA1 VAL 76 HG13 -0.15 0.00 -0.35 -0.04 0.97 0.43 2cwaA1 VAL 76 HG23 -0.00 0.00 -0.19 -0.04 0.95 0.72 2cwaA1 PHE 77 H 0.09 0.67 0.32 -0.55 8.34 8.87 2cwaA1 PHE 77 HA 0.05 0.29 1.13 -0.75 4.62 5.33 2cwaA1 PHE 77 HB2 0.03 -0.02 0.03 -0.04 3.15 3.15 2cwaA1 PHE 77 HB3 0.01 0.04 0.17 -0.04 3.06 3.24 2cwaA1 PHE 77 HD2 0.08 0.05 -0.05 -0.04 7.28 7.32 2cwaA1 PHE 77 HE2 0.20 -0.04 -0.09 -0.04 7.38 7.41 2cwaA1 PHE 77 HZ 0.31 -0.02 -0.09 -0.04 7.32 7.48 2cwaA1 VAL 78 H -0.08 0.81 0.36 -0.55 8.24 8.78 2cwaA1 VAL 78 HA -0.34 0.34 1.17 -0.75 4.13 4.55 2cwaA1 VAL 78 HB -0.08 -0.05 0.03 -0.04 2.12 1.98 2cwaA1 VAL 78 HG13 -0.12 -0.01 -0.30 -0.04 0.97 0.50 2cwaA1 VAL 78 HG23 -0.07 0.00 -0.21 -0.04 0.95 0.63 2cwaA1 GLU 79 H -0.26 0.53 0.31 -0.55 8.60 8.63 2cwaA1 GLU 79 HA -0.26 0.34 1.09 -0.75 4.29 4.71 2cwaA1 GLU 79 HB2 -0.11 0.00 0.03 -0.04 2.09 1.97 2cwaA1 GLU 79 HB3 0.06 -0.07 0.20 -0.04 1.99 2.14 2cwaA1 GLU 79 HG2 -0.00 -0.01 -0.12 -0.04 2.34 2.17 2cwaA1 GLU 79 HG3 -0.19 0.07 0.11 -0.04 2.34 2.29 2cwaA1 GLY 80 H -0.27 0.62 0.32 -0.55 8.43 8.55 2cwaA1 GLY 80 HA2 -0.11 0.01 0.89 -0.51 4.01 4.29 2cwaA1 GLY 80 HA3 -0.13 0.20 0.53 -0.51 4.01 4.10 2cwaA1 ARG 81 H -0.12 0.66 0.37 -0.55 8.46 8.82 2cwaA1 ARG 81 HA -0.14 -0.00 0.53 -0.75 4.34 3.98 2cwaA1 ARG 81 HB2 -0.13 0.05 0.10 -0.04 1.90 1.88 2cwaA1 ARG 81 HB3 -0.10 0.22 0.02 -0.04 1.80 1.89 2cwaA1 ARG 81 HG2 -0.10 -0.07 -0.04 -0.04 1.67 1.41 2cwaA1 ARG 81 HG3 -0.12 0.01 -0.20 -0.04 1.67 1.33 2cwaA1 ARG 81 HD2 -0.06 0.03 -0.05 -0.04 3.22 3.11 2cwaA1 ARG 81 HD3 -0.06 0.02 -0.07 -0.04 3.22 3.07 2cwaA1 LEU 82 H -0.14 0.15 0.09 -0.55 8.37 7.91 2cwaA1 LEU 82 HA -0.11 0.25 0.78 -0.75 4.35 4.52 2cwaA1 LEU 82 HB2 -0.12 -0.00 0.00 -0.04 1.64 1.48 2cwaA1 LEU 82 HB3 -0.06 0.04 -0.08 -0.04 1.64 1.50 2cwaA1 LEU 82 HG -0.10 -0.08 -0.14 -0.04 1.64 1.28 2cwaA1 LEU 82 HD13 -0.06 0.01 -0.18 -0.04 0.93 0.66 2cwaA1 LEU 82 HD23 -0.10 0.01 -0.23 -0.04 0.89 0.53 2cwaA1 GLU 83 H -0.07 0.61 0.27 -0.55 8.60 8.86 2cwaA1 GLU 83 HA -0.43 0.12 0.88 -0.75 4.29 4.11 2cwaA1 GLU 83 HB2 -0.11 0.02 -0.20 -0.04 2.09 1.75 2cwaA1 GLU 83 HB3 -0.03 -0.06 0.07 -0.04 1.99 1.93 2cwaA1 GLU 83 HG2 0.06 0.03 -0.18 -0.04 2.34 2.21 2cwaA1 GLU 83 HG3 0.12 0.03 0.01 -0.04 2.34 2.45 2cwaA1 TYR 84 H 0.65 0.15 0.16 -0.55 8.29 8.71 2cwaA1 TYR 84 HA 0.11 0.30 1.03 -0.75 4.56 5.24 2cwaA1 TYR 84 HB2 0.18 0.03 0.15 -0.04 3.06 3.38 2cwaA1 TYR 84 HB3 0.25 0.06 0.28 -0.04 2.98 3.52 2cwaA1 TYR 84 HD2 0.17 0.10 -0.03 -0.04 7.15 7.35 2cwaA1 TYR 84 HE2 0.20 0.00 -0.09 -0.04 6.85 6.92 2cwaA1 ARG 85 H -0.67 0.51 0.42 -0.55 8.46 8.17 2cwaA1 ARG 85 HA -0.18 0.09 0.71 -0.75 4.34 4.21 2cwaA1 ARG 85 HB2 -0.06 0.08 -0.03 -0.04 1.90 1.86 2cwaA1 ARG 85 HB3 -0.11 0.03 0.03 -0.04 1.80 1.71 2cwaA1 ARG 85 HG2 -0.10 -0.07 -0.30 -0.04 1.67 1.16 2cwaA1 ARG 85 HG3 -0.07 -0.01 0.03 -0.04 1.67 1.58 2cwaA1 ARG 85 HD2 -0.04 -0.00 -0.06 -0.04 3.22 3.07 2cwaA1 ARG 85 HD3 -0.04 -0.01 -0.06 -0.04 3.22 3.08 2cwaA1 GLN 86 H -0.12 0.21 0.11 -0.55 8.47 8.12 2cwaA1 GLN 86 HA -0.16 0.23 0.49 -0.75 4.36 4.16 2cwaA1 GLN 86 HB2 0.02 -0.00 0.10 -0.04 2.15 2.23 2cwaA1 GLN 86 HB3 0.01 0.05 -0.05 -0.04 2.02 2.00 2cwaA1 GLN 86 HG2 0.16 0.06 -0.20 -0.04 2.40 2.38 2cwaA1 GLN 86 HG3 0.24 -0.04 -0.13 -0.04 2.39 2.42 2cwaA1 GLN 86 HE21 0.02 0.00 -0.04 -0.04 6.97 6.91 2cwaA1 GLN 86 HE22 0.25 -0.01 -0.07 -0.04 7.69 7.82 2cwaA1 SER 95 HA -0.10 -0.09 1.00 -0.75 4.49 4.55 2cwaA1 SER 95 HB2 -0.14 -0.01 0.06 -0.04 3.95 3.81 2cwaA1 SER 95 HB3 0.11 -0.06 -0.01 -0.04 3.93 3.93 2cwaA1 GLU 96 H -0.27 0.49 0.41 -0.55 8.60 8.67 2cwaA1 GLU 96 HA 0.05 0.08 0.78 -0.75 4.29 4.46 2cwaA1 GLU 96 HB2 -0.01 0.10 -0.18 -0.04 2.09 1.95 2cwaA1 GLU 96 HB3 -0.06 -0.05 0.07 -0.04 1.99 1.91 2cwaA1 GLU 96 HG2 0.03 -0.04 -0.27 -0.04 2.34 2.02 2cwaA1 GLU 96 HG3 0.06 0.03 0.06 -0.04 2.34 2.45 2cwaA1 LEU 97 H 0.11 0.18 0.19 -0.55 8.37 8.30 2cwaA1 LEU 97 HA 0.13 0.23 0.97 -0.75 4.35 4.93 2cwaA1 LEU 97 HB2 0.23 0.03 0.08 -0.04 1.64 1.93 2cwaA1 LEU 97 HB3 0.12 -0.03 0.27 -0.04 1.64 1.96 2cwaA1 LEU 97 HG 0.05 -0.01 -0.20 -0.04 1.64 1.45 2cwaA1 LEU 97 HD13 0.17 0.06 -0.18 -0.04 0.93 0.93 2cwaA1 LEU 97 HD23 0.07 -0.00 -0.06 -0.04 0.89 0.85 2cwaA1 GLN 98 H 0.03 0.62 0.25 -0.55 8.47 8.82 2cwaA1 GLN 98 HA 0.05 0.17 0.88 -0.75 4.36 4.70 2cwaA1 GLN 98 HB2 0.00 0.01 0.03 -0.04 2.15 2.14 2cwaA1 GLN 98 HB3 0.01 -0.00 -0.02 -0.04 2.02 1.96 2cwaA1 GLN 98 HG2 -0.01 0.09 0.02 -0.04 2.40 2.46 2cwaA1 GLN 98 HG3 -0.03 -0.04 -0.54 -0.04 2.39 1.75 2cwaA1 GLN 98 HE21 -0.02 -0.01 -0.10 -0.04 6.97 6.80 2cwaA1 GLN 98 HE22 -0.01 0.01 -0.10 -0.04 7.69 7.54 2cwaA1 ILE 99 H 0.00 0.27 0.17 -0.55 8.25 8.14 2cwaA1 ILE 99 HA -0.07 0.17 0.84 -0.75 4.18 4.36 2cwaA1 ILE 99 HB -0.03 0.22 0.25 -0.04 1.89 2.29 2cwaA1 ILE 99 HG12 -0.13 -0.01 -0.16 -0.04 1.49 1.14 2cwaA1 ILE 99 HG13 -0.02 -0.03 -0.12 -0.04 1.21 1.00 2cwaA1 ILE 99 HG23 -0.11 -0.03 -0.28 -0.04 0.93 0.47 2cwaA1 ILE 99 HD13 -0.19 0.01 -0.11 -0.04 0.88 0.55 2cwaA1 ARG 100 H -0.08 0.66 0.29 -0.55 8.46 8.77 2cwaA1 ARG 100 HA -0.06 0.15 0.84 -0.75 4.34 4.52 2cwaA1 ARG 100 HB2 -0.06 -0.03 -0.02 -0.04 1.90 1.74 2cwaA1 ARG 100 HB3 -0.09 0.06 0.12 -0.04 1.80 1.85 2cwaA1 ARG 100 HG2 -0.07 -0.04 -0.11 -0.04 1.67 1.41 2cwaA1 ARG 100 HG3 -0.09 -0.01 -0.45 -0.04 1.67 1.08 2cwaA1 ARG 100 HD2 -0.06 0.33 0.05 -0.04 3.22 3.50 2cwaA1 ARG 100 HD3 -0.05 -0.07 -0.06 -0.04 3.22 3.00 2cwaA1 ALA 101 H -0.06 0.56 0.16 -0.55 8.40 8.51 2cwaA1 ALA 101 HA -0.10 0.04 0.63 -0.75 4.34 4.16 2cwaA1 ALA 101 HB3 -0.05 0.01 -0.18 -0.04 1.41 1.14 2cwaA1 ASP 102 H -0.11 0.55 0.54 -0.55 8.40 8.83 2cwaA1 ASP 102 HA -0.26 0.07 0.73 -0.75 4.63 4.41 2cwaA1 ASP 102 HB2 -0.08 0.12 0.19 -0.04 2.71 2.90 2cwaA1 ASP 102 HB3 -0.53 -0.05 0.06 -0.04 2.70 2.14 2cwaA1 PHE 103 H -0.00 0.39 0.29 -0.55 8.34 8.47 2cwaA1 PHE 103 HA 0.06 0.19 0.85 -0.75 4.62 4.97 2cwaA1 PHE 103 HB2 -0.06 -0.08 0.08 -0.04 3.15 3.05 2cwaA1 PHE 103 HB3 0.04 0.06 0.00 -0.04 3.06 3.13 2cwaA1 PHE 103 HD2 0.03 0.01 0.01 -0.04 7.28 7.29 2cwaA1 PHE 103 HE2 0.03 -0.02 -0.01 -0.04 7.38 7.33 2cwaA1 PHE 103 HZ 0.02 -0.03 -0.01 -0.04 7.32 7.26 2cwaA1 LEU 104 H 0.33 0.34 0.21 -0.55 8.37 8.71 2cwaA1 LEU 104 HA -0.11 0.27 0.94 -0.75 4.35 4.69 2cwaA1 LEU 104 HB2 -0.06 -0.04 -0.15 -0.04 1.64 1.36 2cwaA1 LEU 104 HB3 -0.11 0.08 0.03 -0.04 1.64 1.60 2cwaA1 LEU 104 HG -0.25 -0.03 -0.09 -0.04 1.64 1.24 2cwaA1 LEU 104 HD13 -0.17 -0.01 -0.16 -0.04 0.93 0.56 2cwaA1 LEU 104 HD23 -1.10 0.02 -0.41 -0.04 0.89 -0.65 2cwaA1 ASP 105 H -0.10 0.48 0.27 -0.55 8.40 8.51 2cwaA1 ASP 105 HA -0.09 0.21 0.89 -0.75 4.63 4.89 2cwaA1 ASP 105 HB2 0.25 -0.05 0.13 -0.04 2.71 3.00 2cwaA1 ASP 105 HB3 0.12 0.09 0.03 -0.04 2.70 2.90 2cwaA1 PRO 106 HA -0.19 0.16 0.66 -0.51 4.44 4.57 2cwaA1 PRO 106 HB2 -0.10 0.02 0.02 -0.04 2.28 2.18 2cwaA1 PRO 106 HB3 -0.34 0.03 0.10 -0.04 2.02 1.77 2cwaA1 PRO 106 HG2 -0.02 -0.02 0.09 -0.04 2.03 2.04 2cwaA1 PRO 106 HG3 -0.13 0.06 0.06 -0.04 2.03 1.99 2cwaA1 PRO 106 HD2 -0.19 0.09 0.27 -0.04 3.68 3.81 2cwaA1 PRO 106 HD3 -1.60 0.17 0.08 -0.04 3.65 2.26 2cwaA1 LEU 107 H -0.04 0.67 0.34 -0.55 8.37 8.80 2cwaA1 LEU 107 HA 0.01 0.13 0.93 -0.75 4.35 4.66 2cwaA1 LEU 107 HB2 0.01 -0.02 -0.14 -0.04 1.64 1.45 2cwaA1 LEU 107 HB3 0.01 0.02 0.01 -0.04 1.64 1.64 2cwaA1 LEU 107 HG 0.06 0.02 -0.30 -0.04 1.64 1.38 2cwaA1 LEU 107 HD13 0.07 -0.01 -0.19 -0.04 0.93 0.75 2cwaA1 LEU 107 HD23 0.05 0.04 -0.13 -0.04 0.89 0.81 2cwaA1 ASP 108 H 0.00 0.12 0.15 -0.55 8.40 8.12 2cwaA1 ASP 108 HA 0.00 0.04 0.50 -0.75 4.63 4.42 2cwaA1 ASP 108 HB2 0.01 0.04 0.15 -0.04 2.71 2.87 2cwaA1 ASP 108 HB3 0.00 0.05 0.12 -0.04 2.70 2.83 2cwaA1 ASP 109 H -0.00 0.11 0.18 -0.55 8.40 8.15 2cwaA1 ASP 109 HA -0.01 0.30 0.88 -0.75 4.63 5.05 2cwaA1 ASP 109 HB2 -0.01 0.02 0.13 -0.04 2.71 2.81 2cwaA1 ASP 109 HB3 -0.01 0.05 0.05 -0.04 2.70 2.76 2cwaA1 ARG 110 H -0.00 0.00 -0.20 -0.55 8.46 7.71 2cwaA1 ARG 110 HA -0.00 0.01 0.43 -0.75 4.34 4.03 2cwaA1 ARG 110 HB2 -0.00 -0.02 0.10 -0.04 1.90 1.94 2cwaA1 ARG 110 HB3 -0.00 0.02 0.08 -0.04 1.80 1.85 2cwaA1 ARG 110 HG2 -0.00 0.05 -0.28 -0.04 1.67 1.39 2cwaA1 ARG 110 HG3 -0.00 -0.02 0.01 -0.04 1.67 1.61 2cwaA1 ARG 110 HD2 -0.00 0.00 -0.02 -0.04 3.22 3.16 2cwaA1 ARG 110 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.17 2cwaA1 GLY 111 H -0.01 0.11 0.22 -0.55 8.43 8.21 2cwaA1 GLY 111 HA2 -0.01 -0.03 0.35 -0.51 4.01 3.81 2cwaA1 GLY 111 HA3 -0.01 0.08 0.48 -0.51 4.01 4.05 2cwaA1 LYS 112 H -0.01 0.53 -0.29 -0.55 8.42 8.10 2cwaA1 LYS 112 HA -0.01 0.15 0.85 -0.75 4.32 4.55 2cwaA1 LYS 112 HB2 -0.01 0.09 0.03 -0.04 1.87 1.94 2cwaA1 LYS 112 HB3 -0.01 -0.03 -0.07 -0.04 1.79 1.64 2cwaA1 LYS 112 HG2 -0.00 -0.01 -0.06 -0.04 1.46 1.34 2cwaA1 LYS 112 HG3 -0.01 0.04 -0.02 -0.04 1.46 1.43 2cwaA1 LYS 112 HD2 -0.01 -0.04 -0.61 -0.04 1.69 0.99 2cwaA1 LYS 112 HD3 -0.01 0.09 -0.33 -0.04 1.68 1.40 2cwaA1 LYS 112 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.86 2cwaA1 LYS 112 HE3 -0.01 0.00 -0.07 -0.04 2.99 2.87 2cwaA1 GLU 113 H -0.02 0.23 0.20 -0.55 8.60 8.46 2cwaA1 GLU 113 HA -0.02 0.20 1.06 -0.75 4.29 4.77 2cwaA1 GLU 113 HB2 -0.03 -0.03 0.07 -0.04 2.09 2.06 2cwaA1 GLU 113 HB3 -0.03 0.05 -0.02 -0.04 1.99 1.95 2cwaA1 GLU 113 HG2 -0.02 0.07 -0.14 -0.04 2.34 2.21 2cwaA1 GLU 113 HG3 -0.02 0.03 -0.25 -0.04 2.34 2.06 2cwaA1 ARG 114 H -0.03 0.19 0.20 -0.55 8.46 8.27 2cwaA1 ARG 114 HA -0.06 0.21 1.11 -0.75 4.34 4.84 2cwaA1 ARG 114 HB2 -0.03 -0.03 0.05 -0.04 1.90 1.85 2cwaA1 ARG 114 HB3 -0.05 0.03 0.03 -0.04 1.80 1.77 2cwaA1 ARG 114 HG2 -0.04 0.00 -0.19 -0.04 1.67 1.39 2cwaA1 ARG 114 HG3 -0.03 -0.05 -0.19 -0.04 1.67 1.36 2cwaA1 ARG 114 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 2cwaA1 ARG 114 HD3 -0.03 -0.03 -0.04 -0.04 3.22 3.08 2cwaA1 ALA 115 H -0.08 0.78 0.40 -0.55 8.40 8.96 2cwaA1 ALA 115 HA -0.04 0.14 0.77 -0.75 4.34 4.45 2cwaA1 ALA 115 HB3 -0.07 -0.01 -0.00 -0.04 1.41 1.29 2cwaA1 GLU 116 H -0.02 0.20 0.11 -0.55 8.60 8.34 2cwaA1 GLU 116 HA -0.01 0.32 0.88 -0.75 4.29 4.73 2cwaA1 GLU 116 HB2 -0.01 0.01 -0.20 -0.04 2.09 1.85 2cwaA1 GLU 116 HB3 -0.01 -0.04 0.05 -0.04 1.99 1.94 2cwaA1 GLU 116 HG2 0.00 0.14 -0.23 -0.04 2.34 2.21 2cwaA1 GLU 116 HG3 0.00 0.05 -0.38 -0.04 2.34 1.96 2cwaA1 ASP 117 H 0.04 0.63 0.15 -0.55 8.40 8.68 2cwaA1 ASP 117 HA 0.03 0.16 0.56 -0.75 4.63 4.62 2cwaA1 ASP 117 HB2 0.06 -0.09 0.15 -0.04 2.71 2.79 2cwaA1 ASP 117 HB3 0.16 0.09 0.03 -0.04 2.70 2.94 2cwaA1 SER 118 H 0.02 0.17 0.15 -0.55 8.46 8.25 2cwaA1 SER 118 HA 0.00 0.12 0.36 -0.75 4.49 4.22 2cwaA1 SER 118 HB2 -0.00 0.04 0.10 -0.04 3.95 4.05 2cwaA1 SER 118 HB3 0.00 0.02 0.14 -0.04 3.93 4.05 2cwaA1 ARG 119 H -0.00 -0.03 -0.49 -0.55 8.46 7.38 2cwaA1 ARG 119 HA -0.01 0.23 0.73 -0.75 4.34 4.53 2cwaA1 ARG 119 HB2 -0.03 -0.05 -0.01 -0.04 1.90 1.76 2cwaA1 ARG 119 HB3 -0.03 0.06 0.12 -0.04 1.80 1.91 2cwaA1 ARG 119 HG2 -0.03 0.06 -0.07 -0.04 1.67 1.59 2cwaA1 ARG 119 HG3 -0.04 -0.10 -0.10 -0.04 1.67 1.39 2cwaA1 ARG 119 HD2 -0.05 0.03 -0.02 -0.04 3.22 3.14 2cwaA1 ARG 119 HD3 -0.06 0.01 -0.04 -0.04 3.22 3.09 2cwaA1 GLY 120 H 0.00 0.58 -0.29 -0.55 8.43 8.17 2cwaA1 GLY 120 HA2 0.00 0.03 0.22 -0.51 4.01 3.76 2cwaA1 GLY 120 HA3 0.00 0.09 0.46 -0.51 4.01 4.06 2cwaA1 GLN 121 H 0.02 -0.13 -0.28 -0.55 8.47 7.54 2cwaA1 GLN 121 HA 0.02 0.31 0.78 -0.75 4.36 4.72 2cwaA1 GLN 121 HB2 0.10 -0.19 0.01 -0.04 2.15 2.03 2cwaA1 GLN 121 HB3 0.09 0.14 0.08 -0.04 2.02 2.29 2cwaA1 GLN 121 HG2 0.01 0.18 -0.06 -0.04 2.40 2.50 2cwaA1 GLN 121 HG3 0.00 -0.09 -0.22 -0.04 2.39 2.04 2cwaA1 GLN 121 HE21 -0.05 -0.05 -0.10 -0.04 6.97 6.73 2cwaA1 GLN 121 HE22 -0.01 0.08 -0.11 -0.04 7.69 7.61 2cwaA1 PRO 122 HA -0.03 0.32 0.73 -0.51 4.44 4.95 2cwaA1 PRO 122 HB2 -0.04 -0.01 -0.04 -0.04 2.28 2.15 2cwaA1 PRO 122 HB3 -0.02 0.02 0.04 -0.04 2.02 2.03 2cwaA1 PRO 122 HG2 -0.01 0.03 -0.02 -0.04 2.03 2.00 2cwaA1 PRO 122 HG3 -0.01 -0.01 0.05 -0.04 2.03 2.02 2cwaA1 PRO 122 HD2 0.02 0.28 0.34 -0.04 3.68 4.27 2cwaA1 PRO 122 HD3 0.01 0.20 0.21 -0.04 3.65 4.03 2cwaA1 ARG 123 H -0.09 0.62 0.32 -0.55 8.46 8.76 2cwaA1 ARG 123 HA -0.27 0.17 0.63 -0.75 4.34 4.11 2cwaA1 ARG 123 HB2 -0.19 -0.09 -0.07 -0.04 1.90 1.51 2cwaA1 ARG 123 HB3 -0.40 -0.00 -0.24 -0.04 1.80 1.12 2cwaA1 ARG 123 HG2 -0.48 0.08 -0.16 -0.04 1.67 1.08 2cwaA1 ARG 123 HG3 -0.10 0.01 -0.37 -0.04 1.67 1.18 2cwaA1 ARG 123 HD2 -0.62 0.06 -0.08 -0.04 3.22 2.54 2cwaA1 ARG 123 HD3 -0.21 -0.04 -0.13 -0.04 3.22 2.80 2cwaA1 LEU 124 H -0.28 0.47 0.31 -0.55 8.37 8.33 2cwaA1 LEU 124 HA -0.10 0.14 0.72 -0.75 4.35 4.36 2cwaA1 LEU 124 HB2 -0.08 -0.03 0.09 -0.04 1.64 1.58 2cwaA1 LEU 124 HB3 -0.13 -0.04 0.34 -0.04 1.64 1.77 2cwaA1 LEU 124 HG -0.03 0.22 -0.33 -0.04 1.64 1.45 2cwaA1 LEU 124 HD13 -0.03 0.02 -0.01 -0.04 0.93 0.87 2cwaA1 LEU 124 HD23 0.03 0.01 -0.17 -0.04 0.89 0.72 2cwaA1 ARG 125 H -0.07 0.62 0.43 -0.55 8.46 8.89 2cwaA1 ARG 125 HA -0.09 0.02 0.62 -0.75 4.34 4.13 2cwaA1 ARG 125 HB2 -0.04 0.03 0.11 -0.04 1.90 1.96 2cwaA1 ARG 125 HB3 -0.04 -0.05 0.05 -0.04 1.80 1.71 2cwaA1 ARG 125 HG2 -0.07 -0.05 -0.10 -0.04 1.67 1.40 2cwaA1 ARG 125 HG3 -0.06 0.09 -0.14 -0.04 1.67 1.51 2cwaA1 ARG 125 HD2 -0.04 0.02 -0.25 -0.04 3.22 2.90 2cwaA1 ARG 125 HD3 -0.03 -0.01 -0.14 -0.04 3.22 2.99 2cwaA1 ALA 126 H -0.03 0.14 0.28 -0.55 8.40 8.24 2cwaA1 ALA 126 HA 0.01 -0.05 0.48 -0.75 4.34 4.03 2cwaA1 ALA 126 HB3 -0.00 0.03 0.11 -0.04 1.41 1.50 2cwaA1 ALA 127 H 0.02 0.32 0.01 -0.55 8.40 8.20 2cwaA1 ALA 127 HA 0.09 0.10 0.39 -0.75 4.34 4.16 2cwaA1 ALA 127 HB3 0.15 0.08 0.18 -0.04 1.41 1.78 2cwaA1 LEU 128 H 0.28 0.45 0.33 -0.55 8.37 8.89 2cwaA1 LEU 128 HA 0.14 0.18 0.90 -0.75 4.35 4.82 2cwaA1 LEU 128 HB2 0.10 0.07 -0.01 -0.04 1.64 1.76 2cwaA1 LEU 128 HB3 0.19 -0.10 0.12 -0.04 1.64 1.81 2cwaA1 LEU 128 HG 0.16 0.12 -0.34 -0.04 1.64 1.53 2cwaA1 LEU 128 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.90 2cwaA1 LEU 128 HD23 0.14 -0.01 -0.18 -0.04 0.89 0.81 2cwaA1 ASN 129 H 0.07 0.23 -0.03 -0.55 8.53 8.26 2cwaA1 ASN 129 HA -0.22 0.14 0.74 -0.75 4.76 4.66 2cwaA1 ASN 129 HB2 -0.43 0.04 -0.21 -0.04 2.88 2.24 2cwaA1 ASN 129 HB3 -0.07 -0.00 0.08 -0.04 2.79 2.76 2cwaA1 ASN 129 HD21 -0.41 0.52 0.09 -0.04 7.03 7.19 2cwaA1 ASN 129 HD22 -1.11 -0.03 -0.08 -0.04 7.74 6.47 2cwaA1 GLN 130 H 0.02 0.70 0.28 -0.55 8.47 8.92 2cwaA1 GLN 130 HA -0.09 0.42 1.13 -0.75 4.36 5.06 2cwaA1 GLN 130 HB2 0.01 -0.04 -0.13 -0.04 2.15 1.95 2cwaA1 GLN 130 HB3 0.17 -0.03 0.10 -0.04 2.02 2.22 2cwaA1 GLN 130 HG2 -0.25 -0.01 -0.20 -0.04 2.40 1.90 2cwaA1 GLN 130 HG3 -0.21 0.05 0.07 -0.04 2.39 2.25 2cwaA1 GLN 130 HE21 0.05 -0.02 -0.05 -0.04 6.97 6.92 2cwaA1 GLN 130 HE22 -0.32 -0.00 -0.05 -0.04 7.69 7.28 2cwaA1 VAL 131 H -0.18 0.59 0.33 -0.55 8.24 8.43 2cwaA1 VAL 131 HA 0.02 0.32 1.13 -0.75 4.13 4.85 2cwaA1 VAL 131 HB -0.12 -0.06 -0.21 -0.04 2.12 1.69 2cwaA1 VAL 131 HG13 -0.13 0.01 -0.34 -0.04 0.97 0.47 2cwaA1 VAL 131 HG23 -0.07 0.02 -0.28 -0.04 0.95 0.58 2cwaA1 PHE 132 H 0.21 0.69 0.36 -0.55 8.34 9.05 2cwaA1 PHE 132 HA -0.15 0.32 1.08 -0.75 4.62 5.12 2cwaA1 PHE 132 HB2 0.07 -0.08 0.21 -0.04 3.15 3.31 2cwaA1 PHE 132 HB3 0.06 0.03 0.02 -0.04 3.06 3.12 2cwaA1 PHE 132 HD2 0.27 0.05 -0.05 -0.04 7.28 7.51 2cwaA1 PHE 132 HE2 0.16 -0.00 -0.08 -0.04 7.38 7.41 2cwaA1 PHE 132 HZ 0.03 -0.01 -0.06 -0.04 7.32 7.24 2cwaA1 LEU 133 H -0.22 0.75 0.26 -0.55 8.37 8.61 2cwaA1 LEU 133 HA 0.01 0.42 0.76 -0.75 4.35 4.79 2cwaA1 LEU 133 HB2 -0.09 -0.06 -0.04 -0.04 1.64 1.40 2cwaA1 LEU 133 HB3 -0.03 0.10 0.05 -0.04 1.64 1.72 2cwaA1 LEU 133 HG -0.06 -0.11 -0.55 -0.04 1.64 0.87 2cwaA1 LEU 133 HD13 -0.05 -0.01 -0.22 -0.04 0.93 0.61 2cwaA1 LEU 133 HD23 -0.03 0.03 0.04 -0.04 0.89 0.88 2cwaA1 GLY 135 HA2 0.02 -0.06 0.28 -0.51 4.01 3.74 2cwaA1 GLY 135 HA3 0.01 0.01 0.32 -0.51 4.01 3.84 2cwaA1 ASN 136 H 0.00 0.39 0.33 -0.55 8.53 8.70 2cwaA1 ASN 136 HA 0.03 0.35 1.05 -0.75 4.76 5.43 2cwaA1 ASN 136 HB2 0.01 -0.12 0.04 -0.04 2.88 2.78 2cwaA1 ASN 136 HB3 0.02 0.06 -0.05 -0.04 2.79 2.78 2cwaA1 ASN 136 HD21 0.02 0.03 -0.13 -0.04 7.03 6.91 2cwaA1 ASN 136 HD22 0.01 -0.08 -0.12 -0.04 7.74 7.51 2cwaA1 LEU 137 H 0.02 0.64 0.15 -0.55 8.37 8.64 2cwaA1 LEU 137 HA 0.03 0.25 0.70 -0.75 4.35 4.57 2cwaA1 LEU 137 HB2 0.01 -0.12 0.16 -0.04 1.64 1.64 2cwaA1 LEU 137 HB3 0.01 0.11 0.07 -0.04 1.64 1.78 2cwaA1 LEU 137 HG 0.03 0.15 -0.07 -0.04 1.64 1.71 2cwaA1 LEU 137 HD13 -0.01 0.03 -0.13 -0.04 0.93 0.79 2cwaA1 LEU 137 HD23 0.03 -0.03 -0.12 -0.04 0.89 0.72 2cwaA1 THR 138 H 0.04 0.60 0.31 -0.55 8.28 8.68 2cwaA1 THR 138 HA 0.04 0.13 0.61 -0.75 4.39 4.42 2cwaA1 THR 138 HB 0.03 -0.02 0.05 -0.04 4.32 4.34 2cwaA1 THR 138 HG23 0.21 0.01 -0.16 -0.04 1.22 1.24 2cwaA1 ARG 139 H 0.00 0.24 -0.02 -0.55 8.46 8.13 2cwaA1 ARG 139 HA -0.01 0.07 0.47 -0.75 4.34 4.12 2cwaA1 ARG 139 HB2 -0.02 -0.01 0.12 -0.04 1.90 1.95 2cwaA1 ARG 139 HB3 -0.02 0.12 -0.12 -0.04 1.80 1.74 2cwaA1 ARG 139 HG2 -0.01 -0.18 -0.13 -0.04 1.67 1.31 2cwaA1 ARG 139 HG3 -0.02 0.22 -0.24 -0.04 1.67 1.59 2cwaA1 ARG 139 HD2 -0.03 0.03 -0.07 -0.04 3.22 3.12 2cwaA1 ARG 139 HD3 -0.03 -0.03 -0.11 -0.04 3.22 3.01 2cwaA1 ASP 140 H -0.02 0.10 0.15 -0.55 8.40 8.08 2cwaA1 ASP 140 HA -0.03 0.02 0.47 -0.75 4.63 4.33 2cwaA1 ASP 140 HB2 -0.03 -0.03 0.12 -0.04 2.71 2.73 2cwaA1 ASP 140 HB3 -0.03 0.23 0.14 -0.04 2.70 3.00 2cwaA1 PRO 141 HA -0.04 0.09 0.46 -0.51 4.44 4.44 2cwaA1 PRO 141 HB2 -0.05 -0.01 -0.09 -0.04 2.28 2.09 2cwaA1 PRO 141 HB3 -0.04 -0.07 -0.12 -0.04 2.02 1.75 2cwaA1 PRO 141 HG2 -0.07 0.29 0.03 -0.04 2.03 2.24 2cwaA1 PRO 141 HG3 -0.04 -0.08 -0.06 -0.04 2.03 1.82 2cwaA1 PRO 141 HD2 -0.05 0.23 0.17 -0.04 3.68 3.99 2cwaA1 PRO 141 HD3 -0.04 -0.06 -0.07 -0.04 3.65 3.44 2cwaA1 GLU 142 H -0.06 0.50 0.31 -0.55 8.60 8.80 2cwaA1 GLU 142 HA -0.05 0.13 0.87 -0.75 4.29 4.48 2cwaA1 GLU 142 HB2 -0.07 -0.06 0.20 -0.04 2.09 2.11 2cwaA1 GLU 142 HB3 -0.06 -0.02 0.04 -0.04 1.99 1.91 2cwaA1 GLU 142 HG2 -0.04 0.02 -0.10 -0.04 2.34 2.18 2cwaA1 GLU 142 HG3 -0.04 0.12 -0.17 -0.04 2.34 2.20 2cwaA1 LEU 143 H -0.06 0.22 0.14 -0.55 8.37 8.12 2cwaA1 LEU 143 HA -0.18 0.34 1.16 -0.75 4.35 4.93 2cwaA1 LEU 143 HB2 -0.09 0.00 -0.12 -0.04 1.64 1.39 2cwaA1 LEU 143 HB3 -0.06 -0.01 0.05 -0.04 1.64 1.58 2cwaA1 LEU 143 HG -0.41 0.02 -0.15 -0.04 1.64 1.05 2cwaA1 LEU 143 HD13 -0.21 0.05 -0.34 -0.04 0.93 0.39 2cwaA1 LEU 143 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.74 2cwaA1 ARG 144 H -0.29 0.63 0.40 -0.55 8.46 8.64 2cwaA1 ARG 144 HA -0.04 0.14 0.73 -0.75 4.34 4.42 2cwaA1 ARG 144 HB2 -0.05 -0.01 0.08 -0.04 1.90 1.88 2cwaA1 ARG 144 HB3 -0.09 0.03 -0.15 -0.04 1.80 1.54 2cwaA1 ARG 144 HG2 -0.22 0.07 -0.04 -0.04 1.67 1.44 2cwaA1 ARG 144 HG3 -0.17 -0.03 -0.37 -0.04 1.67 1.06 2cwaA1 ARG 144 HD2 -0.10 0.01 -0.11 -0.04 3.22 2.97 2cwaA1 ARG 144 HD3 -0.14 -0.03 -0.13 -0.04 3.22 2.89 2cwaA1 TYR 145 H 0.10 0.22 0.14 -0.55 8.29 8.21 2cwaA1 TYR 145 HA -0.01 0.39 0.97 -0.75 4.56 5.16 2cwaA1 TYR 145 HB2 -0.00 -0.03 0.02 -0.04 3.06 3.01 2cwaA1 TYR 145 HB3 0.01 0.03 -0.13 -0.04 2.98 2.85 2cwaA1 TYR 145 HD2 0.00 0.04 -0.42 -0.04 7.15 6.74 2cwaA1 TYR 145 HE2 0.00 -0.00 -0.11 -0.04 6.85 6.70 2cwaA1 THR 146 H 0.13 0.49 0.19 -0.55 8.28 8.54 2cwaA1 THR 146 HA 0.08 0.16 0.50 -0.75 4.39 4.38 2cwaA1 THR 146 HB 0.12 0.05 0.16 -0.04 4.32 4.62 2cwaA1 THR 146 HG23 0.24 0.08 0.02 -0.04 1.22 1.52 2cwaA1 PRO 147 HA 0.05 0.13 0.43 -0.51 4.44 4.54 2cwaA1 PRO 147 HB2 0.04 -0.00 0.07 -0.04 2.28 2.35 2cwaA1 PRO 147 HB3 0.03 0.06 0.10 -0.04 2.02 2.17 2cwaA1 PRO 147 HG2 0.04 0.05 0.10 -0.04 2.03 2.18 2cwaA1 PRO 147 HG3 0.04 0.08 0.11 -0.04 2.03 2.21 2cwaA1 PRO 147 HD2 0.07 0.07 0.22 -0.04 3.68 4.00 2cwaA1 PRO 147 HD3 0.06 0.17 0.23 -0.04 3.65 4.07 2cwaA1 GLN 148 H 0.07 0.05 -0.27 -0.55 8.47 7.78 2cwaA1 GLN 148 HA 0.04 0.16 0.48 -0.75 4.36 4.29 2cwaA1 GLN 148 HB2 0.07 -0.07 0.02 -0.04 2.15 2.12 2cwaA1 GLN 148 HB3 0.05 0.04 0.11 -0.04 2.02 2.18 2cwaA1 GLN 148 HG2 0.03 0.05 0.01 -0.04 2.40 2.45 2cwaA1 GLN 148 HG3 0.04 -0.05 0.00 -0.04 2.39 2.34 2cwaA1 GLN 148 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 2cwaA1 GLN 148 HE22 0.03 -0.01 0.01 -0.04 7.69 7.68 2cwaA1 GLY 149 H 0.10 0.63 -0.62 -0.55 8.43 7.99 2cwaA1 GLY 149 HA2 0.11 0.07 0.20 -0.51 4.01 3.88 2cwaA1 GLY 149 HA3 0.07 0.12 0.52 -0.51 4.01 4.21 2cwaA1 THR 150 H 0.17 -0.04 -0.18 -0.55 8.28 7.68 2cwaA1 THR 150 HA 0.19 0.11 0.58 -0.75 4.39 4.52 2cwaA1 THR 150 HB 0.27 -0.08 0.09 -0.04 4.32 4.56 2cwaA1 THR 150 HG23 0.34 0.05 0.00 -0.04 1.22 1.57 2cwaA1 ALA 151 H 0.14 0.06 0.25 -0.55 8.40 8.30 2cwaA1 ALA 151 HA -0.76 0.26 0.67 -0.75 4.34 3.76 2cwaA1 ALA 151 HB3 -0.09 0.01 0.04 -0.04 1.41 1.32 2cwaA1 VAL 152 H -0.49 0.58 0.34 -0.55 8.24 8.13 2cwaA1 VAL 152 HA -0.59 0.20 1.00 -0.75 4.13 3.99 2cwaA1 VAL 152 HB -0.48 -0.04 0.06 -0.04 2.12 1.61 2cwaA1 VAL 152 HG13 -1.23 0.01 -0.07 -0.04 0.97 -0.36 2cwaA1 VAL 152 HG23 -0.64 0.02 -0.27 -0.04 0.95 0.02 2cwaA1 ALA 153 H -0.33 0.61 0.33 -0.55 8.40 8.46 2cwaA1 ALA 153 HA -0.18 0.35 1.10 -0.75 4.34 4.85 2cwaA1 ALA 153 HB3 -0.09 -0.01 -0.03 -0.04 1.41 1.24 2cwaA1 ARG 154 H -0.12 0.68 0.37 -0.55 8.46 8.85 2cwaA1 ARG 154 HA -0.10 0.22 1.04 -0.75 4.34 4.74 2cwaA1 ARG 154 HB2 -0.10 0.02 0.14 -0.04 1.90 1.91 2cwaA1 ARG 154 HB3 -0.08 -0.00 -0.01 -0.04 1.80 1.67 2cwaA1 ARG 154 HG2 -0.14 0.01 -0.06 -0.04 1.67 1.44 2cwaA1 ARG 154 HG3 -0.20 -0.04 -0.40 -0.04 1.67 0.99 2cwaA1 ARG 154 HD2 -0.11 0.00 -0.10 -0.04 3.22 2.97 2cwaA1 ARG 154 HD3 -0.09 -0.01 -0.09 -0.04 3.22 2.98 2cwaA1 LEU 155 H -0.04 0.87 0.37 -0.55 8.37 9.02 2cwaA1 LEU 155 HA -0.02 0.18 0.88 -0.75 4.35 4.63 2cwaA1 LEU 155 HB2 0.00 -0.04 -0.05 -0.04 1.64 1.52 2cwaA1 LEU 155 HB3 0.01 0.05 -0.07 -0.04 1.64 1.59 2cwaA1 LEU 155 HG -0.02 -0.09 -0.40 -0.04 1.64 1.09 2cwaA1 LEU 155 HD13 0.06 -0.00 -0.19 -0.04 0.93 0.75 2cwaA1 LEU 155 HD23 -0.00 0.02 -0.14 -0.04 0.89 0.73 2cwaA1 GLY 156 H -0.00 0.24 0.11 -0.55 8.43 8.23 2cwaA1 GLY 156 HA2 0.01 0.20 0.94 -0.51 4.01 4.66 2cwaA1 GLY 156 HA3 0.01 -0.01 0.29 -0.51 4.01 3.79 2cwaA1 LEU 157 H 0.04 0.76 0.30 -0.55 8.37 8.93 2cwaA1 LEU 157 HA 0.03 0.25 0.99 -0.75 4.35 4.87 2cwaA1 LEU 157 HB2 0.02 -0.05 -0.23 -0.04 1.64 1.34 2cwaA1 LEU 157 HB3 0.01 -0.03 0.02 -0.04 1.64 1.60 2cwaA1 LEU 157 HG -0.00 -0.00 -0.43 -0.04 1.64 1.16 2cwaA1 LEU 157 HD13 0.03 0.07 -0.36 -0.04 0.93 0.63 2cwaA1 LEU 157 HD23 -0.01 -0.00 -0.27 -0.04 0.89 0.57 2cwaA1 ALA 158 H 0.01 0.74 0.28 -0.55 8.40 8.89 2cwaA1 ALA 158 HA -0.26 0.17 0.91 -0.75 4.34 4.41 2cwaA1 ALA 158 HB3 -0.05 -0.01 0.01 -0.04 1.41 1.32 2cwaA1 VAL 159 H -0.20 0.79 0.31 -0.55 8.24 8.59 2cwaA1 VAL 159 HA -0.04 0.19 1.07 -0.75 4.13 4.60 2cwaA1 VAL 159 HB 0.02 -0.04 0.20 -0.04 2.12 2.25 2cwaA1 VAL 159 HG13 0.03 0.01 -0.09 -0.04 0.97 0.88 2cwaA1 VAL 159 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.88 2cwaA1 ASN 160 H -0.04 0.18 0.18 -0.55 8.53 8.31 2cwaA1 ASN 160 HA -0.12 0.25 0.84 -0.75 4.76 4.97 2cwaA1 ASN 160 HB2 -0.03 -0.03 0.06 -0.04 2.88 2.84 2cwaA1 ASN 160 HB3 -0.05 0.02 -0.03 -0.04 2.79 2.70 2cwaA1 ASN 160 HD21 -0.04 0.02 -0.07 -0.04 7.03 6.90 2cwaA1 ASN 160 HD22 -0.02 0.02 -0.02 -0.04 7.74 7.68 2cwaA1 GLU 161 H -0.07 0.55 0.28 -0.55 8.60 8.82 2cwaA1 GLU 161 HA 0.02 0.10 0.76 -0.75 4.29 4.42 2cwaA1 GLU 161 HB2 0.06 0.03 0.03 -0.04 2.09 2.17 2cwaA1 GLU 161 HB3 0.12 0.04 -0.20 -0.04 1.99 1.91 2cwaA1 GLU 161 HG2 -0.01 0.04 -0.02 -0.04 2.34 2.32 2cwaA1 GLU 161 HG3 0.01 -0.11 -0.11 -0.04 2.34 2.10 2cwaA1 ARG 162 H 0.01 0.16 0.06 -0.55 8.46 8.14 2cwaA1 ARG 162 HA -0.00 0.18 0.64 -0.75 4.34 4.40 2cwaA1 ARG 162 HB2 0.01 0.01 0.15 -0.04 1.90 2.02 2cwaA1 ARG 162 HB3 0.00 0.04 0.14 -0.04 1.80 1.94 2cwaA1 ARG 162 HG2 0.00 0.04 0.01 -0.04 1.67 1.68 2cwaA1 ARG 162 HG3 0.00 -0.04 0.01 -0.04 1.67 1.60 2cwaA1 ARG 162 HD2 0.01 0.01 0.04 -0.04 3.22 3.24 2cwaA1 ARG 162 HD3 0.01 0.00 0.04 -0.04 3.22 3.22 2cwaA1 GLU 168 HA -0.02 0.07 0.18 -0.75 4.29 3.77 2cwaA1 GLU 168 HB2 -0.01 -0.08 0.17 -0.04 2.09 2.13 2cwaA1 GLU 168 HB3 -0.02 -0.04 0.11 -0.04 1.99 2.00 2cwaA1 GLU 168 HG2 -0.04 -0.01 -0.33 -0.04 2.34 1.91 2cwaA1 GLU 168 HG3 -0.03 0.10 -0.14 -0.04 2.34 2.22 2cwaA1 ARG 169 H -0.07 0.35 0.16 -0.55 8.46 8.34 2cwaA1 ARG 169 HA -0.09 0.18 0.94 -0.75 4.34 4.62 2cwaA1 ARG 169 HB2 -0.16 -0.00 0.10 -0.04 1.90 1.80 2cwaA1 ARG 169 HB3 -0.06 0.04 -0.06 -0.04 1.80 1.68 2cwaA1 ARG 169 HG2 -0.06 0.00 0.01 -0.04 1.67 1.58 2cwaA1 ARG 169 HG3 -0.36 -0.02 -0.17 -0.04 1.67 1.09 2cwaA1 ARG 169 HD2 -0.03 0.04 -0.03 -0.04 3.22 3.16 2cwaA1 ARG 169 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 2cwaA1 THR 170 H -0.20 0.19 0.17 -0.55 8.28 7.89 2cwaA1 THR 170 HA -0.34 0.31 1.01 -0.75 4.39 4.62 2cwaA1 THR 170 HB -0.38 -0.03 0.04 -0.04 4.32 3.90 2cwaA1 THR 170 HG23 -0.72 -0.00 -0.30 -0.04 1.22 0.15 2cwaA1 HIS 171 H -0.30 0.84 0.32 -0.55 8.41 8.73 2cwaA1 HIS 171 HA -0.09 0.08 0.91 -0.75 4.63 4.77 2cwaA1 HIS 171 HB2 -0.09 0.03 0.16 -0.04 3.26 3.31 2cwaA1 HIS 171 HB3 -0.00 -0.02 -0.04 -0.04 3.20 3.09 2cwaA1 HIS 171 HD2 -0.04 0.04 -0.09 -0.04 6.97 6.83 2cwaA1 HIS 171 HE1 0.02 0.02 0.03 -0.04 7.75 7.78 2cwaA1 PHE 172 H -0.66 0.13 0.14 -0.55 8.34 7.39 2cwaA1 PHE 172 HA -0.19 0.36 0.95 -0.75 4.62 4.99 2cwaA1 PHE 172 HB2 -1.14 -0.04 0.08 -0.04 3.15 2.00 2cwaA1 PHE 172 HB3 -0.30 0.01 -0.05 -0.04 3.06 2.67 2cwaA1 PHE 172 HD2 -0.64 0.01 -0.11 -0.04 7.28 6.50 2cwaA1 PHE 172 HE2 -0.05 0.02 -0.09 -0.04 7.38 7.22 2cwaA1 PHE 172 HZ -0.05 0.00 -0.08 -0.04 7.32 7.15 2cwaA1 VAL 173 H 0.04 0.76 0.35 -0.55 8.24 8.85 2cwaA1 VAL 173 HA 0.06 0.16 0.92 -0.75 4.13 4.51 2cwaA1 VAL 173 HB 0.00 -0.01 -0.06 -0.04 2.12 2.02 2cwaA1 VAL 173 HG13 0.00 0.02 -0.20 -0.04 0.97 0.76 2cwaA1 VAL 173 HG23 0.01 0.02 -0.37 -0.04 0.95 0.57 2cwaA1 GLU 174 H 0.04 0.20 0.19 -0.55 8.60 8.49 2cwaA1 GLU 174 HA 0.01 0.22 0.86 -0.75 4.29 4.62 2cwaA1 GLU 174 HB2 0.03 -0.03 0.18 -0.04 2.09 2.23 2cwaA1 GLU 174 HB3 0.00 0.02 -0.01 -0.04 1.99 1.96 2cwaA1 GLU 174 HG2 0.05 -0.03 -0.05 -0.04 2.34 2.27 2cwaA1 GLU 174 HG3 0.03 0.00 -0.03 -0.04 2.34 2.30 2cwaA1 VAL 175 H -0.01 0.76 0.33 -0.55 8.24 8.78 2cwaA1 VAL 175 HA -0.01 0.29 1.09 -0.75 4.13 4.74 2cwaA1 VAL 175 HB -0.00 -0.05 -0.04 -0.04 2.12 1.99 2cwaA1 VAL 175 HG13 -0.01 -0.00 -0.25 -0.04 0.97 0.67 2cwaA1 VAL 175 HG23 -0.01 0.03 -0.36 -0.04 0.95 0.57 2cwaA1 GLN 176 H -0.01 0.66 0.41 -0.55 8.47 8.98 2cwaA1 GLN 176 HA -0.11 0.35 1.13 -0.75 4.36 4.99 2cwaA1 GLN 176 HB2 -0.07 -0.03 -0.03 -0.04 2.15 1.99 2cwaA1 GLN 176 HB3 0.01 -0.01 0.12 -0.04 2.02 2.10 2cwaA1 GLN 176 HG2 -0.27 -0.06 -0.28 -0.04 2.40 1.75 2cwaA1 GLN 176 HG3 -0.37 0.10 0.01 -0.04 2.39 2.09 2cwaA1 GLN 176 HE21 0.17 -0.02 -0.09 -0.04 6.97 6.99 2cwaA1 GLN 176 HE22 -0.82 0.01 -0.10 -0.04 7.69 6.74 2cwaA1 ALA 177 H -0.20 0.71 0.38 -0.55 8.40 8.76 2cwaA1 ALA 177 HA 0.06 0.18 0.92 -0.75 4.34 4.75 2cwaA1 ALA 177 HB3 0.02 -0.01 -0.20 -0.04 1.41 1.18 2cwaA1 TRP 178 H 0.25 0.23 0.16 -0.55 7.97 8.07 2cwaA1 TRP 178 HA -0.02 0.34 1.13 -0.75 4.62 5.31 2cwaA1 TRP 178 HB2 -0.01 0.02 0.08 -0.04 3.23 3.28 2cwaA1 TRP 178 HB3 -0.01 -0.01 0.09 -0.04 3.23 3.26 2cwaA1 TRP 178 HD1 -0.01 0.03 -0.14 -0.04 7.22 7.06 2cwaA1 TRP 178 HE1 -0.01 0.02 -0.11 -0.04 10.20 10.05 2cwaA1 TRP 178 HE3 -0.01 -0.03 0.02 -0.04 7.59 7.53 2cwaA1 TRP 178 HZ2 -0.02 0.01 -0.06 -0.04 7.44 7.33 2cwaA1 TRP 178 HZ3 -0.01 -0.06 -0.06 -0.04 7.13 6.96 2cwaA1 TRP 178 HH2 -0.02 -0.01 -0.05 -0.04 7.19 7.07 2cwaA1 ARG 179 H 0.26 0.54 0.27 -0.55 8.46 8.99 2cwaA1 ARG 179 HA 0.14 0.01 0.45 -0.75 4.34 4.18 2cwaA1 ARG 179 HB2 0.13 0.09 0.01 -0.04 1.90 2.09 2cwaA1 ARG 179 HB3 0.11 0.00 0.24 -0.04 1.80 2.11 2cwaA1 ARG 179 HG2 0.16 0.01 0.11 -0.04 1.67 1.92 2cwaA1 ARG 179 HG3 0.25 -0.03 -0.01 -0.04 1.67 1.84 2cwaA1 ARG 179 HD2 0.06 0.02 -0.01 -0.04 3.22 3.26 2cwaA1 ARG 179 HD3 0.06 0.02 0.04 -0.04 3.22 3.30 2cwaA1 ASP 180 H 0.09 0.19 0.23 -0.55 8.40 8.37 2cwaA1 ASP 180 HA 0.11 0.07 0.42 -0.75 4.63 4.48 2cwaA1 ASP 180 HB2 0.06 0.02 0.15 -0.04 2.71 2.91 2cwaA1 ASP 180 HB3 0.08 0.05 0.05 -0.04 2.70 2.84 2cwaA1 LEU 181 H 0.09 0.24 -0.04 -0.55 8.37 8.11 2cwaA1 LEU 181 HA 0.09 0.07 0.35 -0.75 4.35 4.10 2cwaA1 LEU 181 HB2 0.04 0.02 0.11 -0.04 1.64 1.77 2cwaA1 LEU 181 HB3 0.08 0.01 0.00 -0.04 1.64 1.70 2cwaA1 LEU 181 HG 0.04 -0.02 -0.17 -0.04 1.64 1.44 2cwaA1 LEU 181 HD13 -0.15 -0.02 -0.02 -0.04 0.93 0.70 2cwaA1 LEU 181 HD23 0.00 0.01 -0.32 -0.04 0.89 0.54 2cwaA1 ALA 182 H 0.09 0.30 -0.85 -0.55 8.40 7.39 2cwaA1 ALA 182 HA 0.03 0.04 0.22 -0.75 4.34 3.88 2cwaA1 ALA 182 HB3 -0.09 0.05 -0.42 -0.04 1.41 0.91 2cwaA1 GLU 183 H 0.09 0.45 -0.19 -0.55 8.60 8.40 2cwaA1 GLU 183 HA 0.04 0.04 0.37 -0.75 4.29 4.00 2cwaA1 GLU 183 HB2 0.12 0.05 0.11 -0.04 2.09 2.33 2cwaA1 GLU 183 HB3 0.09 -0.00 0.02 -0.04 1.99 2.06 2cwaA1 GLU 183 HG2 0.11 -0.01 -0.05 -0.04 2.34 2.35 2cwaA1 GLU 183 HG3 0.09 0.13 -0.03 -0.04 2.34 2.49 2cwaA1 TRP 184 H 0.29 0.54 -0.24 -0.55 7.97 8.00 2cwaA1 TRP 184 HA 0.01 0.02 0.39 -0.75 4.62 4.30 2cwaA1 TRP 184 HB2 0.02 -0.02 0.07 -0.04 3.23 3.25 2cwaA1 TRP 184 HB3 0.01 0.10 0.10 -0.04 3.23 3.41 2cwaA1 TRP 184 HD1 0.02 -0.03 0.00 -0.04 7.22 7.17 2cwaA1 TRP 184 HE1 0.02 -0.02 -0.02 -0.04 10.20 10.14 2cwaA1 TRP 184 HE3 0.01 0.08 -0.27 -0.04 7.59 7.37 2cwaA1 TRP 184 HZ2 0.03 -0.05 -0.07 -0.04 7.44 7.31 2cwaA1 TRP 184 HZ3 0.02 0.02 -0.18 -0.04 7.13 6.95 2cwaA1 TRP 184 HH2 0.04 0.01 -0.44 -0.04 7.19 6.77 2cwaA1 ALA 185 H 0.30 0.40 -0.31 -0.55 8.40 8.23 2cwaA1 ALA 185 HA -0.11 0.04 0.35 -0.75 4.34 3.87 2cwaA1 ALA 185 HB3 0.16 0.01 -0.01 -0.04 1.41 1.53 2cwaA1 ALA 186 H -0.02 0.32 -0.43 -0.55 8.40 7.72 2cwaA1 ALA 186 HA -0.06 0.01 0.29 -0.75 4.34 3.82 2cwaA1 ALA 186 HB3 -0.03 0.02 0.03 -0.04 1.41 1.38 2cwaA1 GLU 187 H -0.22 0.29 -0.44 -0.55 8.60 7.68 2cwaA1 GLU 187 HA -0.12 0.07 0.58 -0.75 4.29 4.07 2cwaA1 GLU 187 HB2 -0.37 0.12 0.05 -0.04 2.09 1.85 2cwaA1 GLU 187 HB3 -0.19 -0.07 0.08 -0.04 1.99 1.77 2cwaA1 GLU 187 HG2 -0.10 -0.03 -0.01 -0.04 2.34 2.16 2cwaA1 GLU 187 HG3 -0.13 0.07 0.00 -0.04 2.34 2.24 2cwaA1 LEU 188 H -0.22 0.40 -0.31 -0.55 8.37 7.68 2cwaA1 LEU 188 HA -0.18 -0.00 0.45 -0.75 4.35 3.87 2cwaA1 LEU 188 HB2 -0.10 0.10 0.07 -0.04 1.64 1.67 2cwaA1 LEU 188 HB3 -0.08 -0.05 0.09 -0.04 1.64 1.56 2cwaA1 LEU 188 HG -0.43 0.00 0.08 -0.04 1.64 1.25 2cwaA1 LEU 188 HD13 0.07 -0.02 -0.03 -0.04 0.93 0.91 2cwaA1 LEU 188 HD23 -0.34 -0.01 -0.03 -0.04 0.89 0.47 2cwaA1 ARG 189 H -0.06 0.18 0.21 -0.55 8.46 8.24 2cwaA1 ARG 189 HA -0.04 0.12 0.77 -0.75 4.34 4.43 2cwaA1 ARG 189 HB2 -0.04 -0.02 0.02 -0.04 1.90 1.81 2cwaA1 ARG 189 HB3 -0.03 -0.02 0.07 -0.04 1.80 1.77 2cwaA1 ARG 189 HG2 -0.06 0.21 -0.50 -0.04 1.67 1.28 2cwaA1 ARG 189 HG3 -0.04 -0.07 -0.04 -0.04 1.67 1.48 2cwaA1 ARG 189 HD2 -0.03 -0.12 0.09 -0.04 3.22 3.11 2cwaA1 ARG 189 HD3 -0.04 0.14 0.21 -0.04 3.22 3.49 2cwaA1 LYS 190 H -0.02 0.06 -0.01 -0.55 8.42 7.90 2cwaA1 LYS 190 HA -0.01 0.06 0.10 -0.75 4.32 3.73 2cwaA1 LYS 190 HB2 -0.01 -0.19 -0.12 -0.04 1.87 1.51 2cwaA1 LYS 190 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 2cwaA1 LYS 190 HG2 0.00 0.07 -0.37 -0.04 1.46 1.12 2cwaA1 LYS 190 HG3 0.00 0.03 -0.56 -0.04 1.46 0.89 2cwaA1 LYS 190 HD2 -0.01 -0.06 -0.01 -0.04 1.69 1.57 2cwaA1 LYS 190 HD3 -0.01 -0.05 -0.06 -0.04 1.68 1.52 2cwaA1 LYS 190 HE2 0.00 -0.03 -0.07 -0.04 2.99 2.86 2cwaA1 LYS 190 HE3 0.00 0.22 -0.02 -0.04 2.99 3.16 2cwaA1 GLY 191 H 0.01 0.50 0.23 -0.55 8.43 8.62 2cwaA1 GLY 191 HA2 0.01 0.01 0.38 -0.51 4.01 3.90 2cwaA1 GLY 191 HA3 0.00 0.10 0.73 -0.51 4.01 4.34 2cwaA1 ASP 192 H -0.00 0.52 -0.16 -0.55 8.40 8.21 2cwaA1 ASP 192 HA 0.01 0.01 0.47 -0.75 4.63 4.36 2cwaA1 ASP 192 HB2 -0.01 -0.01 0.18 -0.04 2.71 2.83 2cwaA1 ASP 192 HB3 0.01 0.16 0.10 -0.04 2.70 2.92 2cwaA1 GLY 193 H 0.04 0.09 0.28 -0.55 8.43 8.29 2cwaA1 GLY 193 HA2 0.05 0.25 0.85 -0.51 4.01 4.65 2cwaA1 GLY 193 HA3 0.06 0.04 0.46 -0.51 4.01 4.07 2cwaA1 LEU 194 H 0.09 0.85 0.39 -0.55 8.37 9.16 2cwaA1 LEU 194 HA 0.18 0.17 0.89 -0.75 4.35 4.84 2cwaA1 LEU 194 HB2 0.10 0.01 -0.25 -0.04 1.64 1.45 2cwaA1 LEU 194 HB3 0.07 -0.03 -0.14 -0.04 1.64 1.51 2cwaA1 LEU 194 HG 0.08 0.01 -0.42 -0.04 1.64 1.27 2cwaA1 LEU 194 HD13 0.26 0.03 0.03 -0.04 0.93 1.21 2cwaA1 LEU 194 HD23 0.06 -0.04 -0.22 -0.04 0.89 0.65 2cwaA1 PHE 195 H 0.27 0.62 0.36 -0.55 8.34 9.03 2cwaA1 PHE 195 HA 0.06 0.34 1.03 -0.75 4.62 5.29 2cwaA1 PHE 195 HB2 0.06 0.03 -0.01 -0.04 3.15 3.19 2cwaA1 PHE 195 HB3 0.05 -0.14 0.08 -0.04 3.06 3.02 2cwaA1 PHE 195 HD2 0.04 -0.01 -0.15 -0.04 7.28 7.12 2cwaA1 PHE 195 HE2 0.12 -0.04 -0.13 -0.04 7.38 7.28 2cwaA1 PHE 195 HZ 0.29 -0.03 -0.10 -0.04 7.32 7.43 2cwaA1 VAL 196 H -0.51 0.92 0.27 -0.55 8.24 8.36 2cwaA1 VAL 196 HA -0.29 0.31 1.18 -0.75 4.13 4.56 2cwaA1 VAL 196 HB -0.17 -0.05 -0.05 -0.04 2.12 1.81 2cwaA1 VAL 196 HG13 -0.13 -0.03 -0.29 -0.04 0.97 0.48 2cwaA1 VAL 196 HG23 -0.04 0.02 -0.35 -0.04 0.95 0.53 2cwaA1 ILE 197 H -0.28 0.55 0.35 -0.55 8.25 8.32 2cwaA1 ILE 197 HA -0.54 0.35 1.05 -0.75 4.18 4.28 2cwaA1 ILE 197 HB -0.19 -0.12 0.22 -0.04 1.89 1.76 2cwaA1 ILE 197 HG12 -0.43 0.06 -0.01 -0.04 1.49 1.08 2cwaA1 ILE 197 HG13 -0.25 -0.04 -0.22 -0.04 1.21 0.66 2cwaA1 ILE 197 HG23 -0.47 0.01 -0.03 -0.04 0.93 0.41 2cwaA1 ILE 197 HD13 0.18 -0.01 -0.05 -0.04 0.88 0.97 2cwaA1 GLY 198 H -0.26 0.60 0.30 -0.55 8.43 8.52 2cwaA1 GLY 198 HA2 -0.11 0.09 0.87 -0.51 4.01 4.35 2cwaA1 GLY 198 HA3 -0.11 0.03 0.26 -0.51 4.01 3.68 2cwaA1 ARG 199 H -0.06 0.64 0.33 -0.55 8.46 8.83 2cwaA1 ARG 199 HA -0.13 0.19 0.79 -0.75 4.34 4.44 2cwaA1 ARG 199 HB2 -0.07 0.04 0.00 -0.04 1.90 1.83 2cwaA1 ARG 199 HB3 -0.05 0.12 0.04 -0.04 1.80 1.87 2cwaA1 ARG 199 HG2 -0.01 0.15 0.14 -0.04 1.67 1.91 2cwaA1 ARG 199 HG3 0.01 -0.09 -0.02 -0.04 1.67 1.53 2cwaA1 ARG 199 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 2cwaA1 ARG 199 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 2cwaA1 LEU 200 H -0.25 0.12 0.00 -0.55 8.37 7.69 2cwaA1 LEU 200 HA -0.10 0.20 0.73 -0.75 4.35 4.43 2cwaA1 LEU 200 HB2 -0.68 -0.04 0.03 -0.04 1.64 0.91 2cwaA1 LEU 200 HB3 -0.50 0.07 -0.04 -0.04 1.64 1.13 2cwaA1 LEU 200 HG -0.26 -0.07 -0.17 -0.04 1.64 1.10 2cwaA1 LEU 200 HD13 -0.40 -0.00 -0.16 -0.04 0.93 0.33 2cwaA1 LEU 200 HD23 -0.15 0.02 -0.16 -0.04 0.89 0.55 2cwaA1 VAL 201 H 0.05 0.68 0.35 -0.55 8.24 8.77 2cwaA1 VAL 201 HA 0.17 0.17 0.83 -0.75 4.13 4.55 2cwaA1 VAL 201 HB 0.09 0.02 0.06 -0.04 2.12 2.25 2cwaA1 VAL 201 HG13 0.08 0.02 -0.28 -0.04 0.97 0.75 2cwaA1 VAL 201 HG23 0.06 -0.01 -0.33 -0.04 0.95 0.63 2cwaA1 ASN 202 H 0.06 0.25 0.24 -0.55 8.53 8.53 2cwaA1 ASN 202 HA -0.06 0.18 0.96 -0.75 4.76 5.09 2cwaA1 ASN 202 HB2 -0.85 0.09 0.15 -0.04 2.88 2.23 2cwaA1 ASN 202 HB3 0.04 -0.02 -0.01 -0.04 2.79 2.77 2cwaA1 ASN 202 HD21 0.10 0.14 0.08 -0.04 7.03 7.30 2cwaA1 ASN 202 HD22 0.34 -0.04 -0.05 -0.04 7.74 7.95 2cwaA1 ASP 203 H -0.18 0.50 0.37 -0.55 8.40 8.54 2cwaA1 ASP 203 HA 0.02 0.17 0.92 -0.75 4.63 4.99 2cwaA1 ASP 203 HB2 0.16 -0.03 -0.01 -0.04 2.71 2.78 2cwaA1 ASP 203 HB3 -0.02 0.02 0.02 -0.04 2.70 2.67 2cwaA1 SER 204 H 0.21 0.27 0.18 -0.55 8.46 8.57 2cwaA1 SER 204 HA 0.23 0.27 0.83 -0.75 4.49 5.06 2cwaA1 SER 204 HB2 0.21 0.07 0.10 -0.04 3.95 4.29 2cwaA1 SER 204 HB3 0.22 0.01 -0.05 -0.04 3.93 4.07 2cwaA1 TRP 205 H -0.11 0.61 0.29 -0.55 7.97 8.21 2cwaA1 TRP 205 HA 0.03 0.11 0.55 -0.75 4.62 4.55 2cwaA1 TRP 205 HB2 0.01 -0.01 0.10 -0.04 3.23 3.30 2cwaA1 TRP 205 HB3 0.01 0.07 -0.24 -0.04 3.23 3.03 2cwaA1 TRP 205 HD1 0.01 0.16 -0.39 -0.04 7.22 6.96 2cwaA1 TRP 205 HE1 0.01 -0.03 -0.17 -0.04 10.20 9.97 2cwaA1 TRP 205 HE3 -0.02 -0.19 -0.56 -0.04 7.59 6.78 2cwaA1 TRP 205 HZ2 0.01 0.02 -0.11 -0.04 7.44 7.32 2cwaA1 TRP 205 HZ3 -0.06 0.04 -0.36 -0.04 7.13 6.71 2cwaA1 TRP 205 HH2 0.00 0.05 -0.18 -0.04 7.19 7.03 2cwaA1 THR 206 H 0.25 0.21 0.13 -0.55 8.28 8.32 2cwaA1 THR 206 HA -0.15 0.21 1.02 -0.75 4.39 4.72 2cwaA1 THR 206 HB 0.06 -0.05 0.11 -0.04 4.32 4.40 2cwaA1 THR 206 HG23 0.00 0.12 -0.31 -0.04 1.22 0.99 2cwaA1 SER 207 H -0.14 0.90 0.16 -0.55 8.46 8.84 2cwaA1 SER 207 HA 0.21 0.02 0.31 -0.75 4.49 4.28 2cwaA1 SER 207 HB2 -0.03 0.07 0.06 -0.04 3.95 4.01 2cwaA1 SER 207 HB3 -0.02 -0.14 0.00 -0.04 3.93 3.73 2cwaA1 SER 208 H 0.09 0.07 0.12 -0.55 8.46 8.19 2cwaA1 SER 208 HA 0.06 0.08 0.38 -0.75 4.49 4.26 2cwaA1 SER 208 HB2 0.04 -0.10 0.10 -0.04 3.95 3.95 2cwaA1 SER 208 HB3 0.04 0.03 0.04 -0.04 3.93 3.99 2cwaA1 SER 209 H 0.02 -0.10 -0.33 -0.55 8.46 7.51 2cwaA1 SER 209 HA 0.01 0.15 0.48 -0.75 4.49 4.37 2cwaA1 SER 209 HB2 0.00 -0.06 0.19 -0.04 3.95 4.04 2cwaA1 SER 209 HB3 0.01 0.05 0.08 -0.04 3.93 4.03 2cwaA1 GLY 210 H -0.01 0.07 0.10 -0.55 8.43 8.05 2cwaA1 GLY 210 HA2 -0.01 0.29 0.70 -0.51 4.01 4.47 2cwaA1 GLY 210 HA3 -0.01 -0.00 0.29 -0.51 4.01 3.77 2cwaA1 GLU 211 H -0.02 -0.09 -0.18 -0.55 8.60 7.76 2cwaA1 GLU 211 HA -0.06 0.04 0.34 -0.75 4.29 3.85 2cwaA1 GLU 211 HB2 -0.04 -0.00 0.07 -0.04 2.09 2.08 2cwaA1 GLU 211 HB3 -0.04 -0.13 0.05 -0.04 1.99 1.83 2cwaA1 GLU 211 HG2 -0.07 -0.03 -0.06 -0.04 2.34 2.15 2cwaA1 GLU 211 HG3 -0.17 0.02 -0.44 -0.04 2.34 1.72 2cwaA1 ARG 212 H -0.09 0.10 0.26 -0.55 8.46 8.17 2cwaA1 ARG 212 HA -0.16 0.12 0.74 -0.75 4.34 4.28 2cwaA1 ARG 212 HB2 -0.09 -0.06 0.21 -0.04 1.90 1.92 2cwaA1 ARG 212 HB3 -0.09 0.04 0.05 -0.04 1.80 1.76 2cwaA1 ARG 212 HG2 -0.05 0.00 0.04 -0.04 1.67 1.62 2cwaA1 ARG 212 HG3 -0.06 0.17 0.15 -0.04 1.67 1.88 2cwaA1 ARG 212 HD2 -0.04 -0.01 0.02 -0.04 3.22 3.15 2cwaA1 ARG 212 HD3 -0.05 -0.04 0.05 -0.04 3.22 3.14 2cwaA1 ARG 213 H -0.57 0.91 0.51 -0.55 8.46 8.76 2cwaA1 ARG 213 HA -0.42 0.19 0.96 -0.75 4.34 4.32 2cwaA1 ARG 213 HB2 -2.81 -0.04 -0.03 -0.04 1.90 -1.03 2cwaA1 ARG 213 HB3 -1.89 0.01 -0.03 -0.04 1.80 -0.16 2cwaA1 ARG 213 HG2 -0.51 0.01 -0.26 -0.04 1.67 0.87 2cwaA1 ARG 213 HG3 -0.46 -0.05 -0.10 -0.04 1.67 1.03 2cwaA1 ARG 213 HD2 -0.27 0.13 -0.09 -0.04 3.22 2.95 2cwaA1 ARG 213 HD3 -0.14 -0.07 -0.09 -0.04 3.22 2.88 2cwaA1 PHE 214 H -0.21 0.32 0.23 -0.55 8.34 8.12 2cwaA1 PHE 214 HA 0.01 0.30 0.89 -0.75 4.62 5.07 2cwaA1 PHE 214 HB2 -0.09 0.03 -0.23 -0.04 3.15 2.83 2cwaA1 PHE 214 HB3 -0.06 -0.03 0.02 -0.04 3.06 2.96 2cwaA1 PHE 214 HD2 0.04 -0.03 -0.15 -0.04 7.28 7.10 2cwaA1 PHE 214 HE2 0.09 -0.02 -0.06 -0.04 7.38 7.34 2cwaA1 PHE 214 HZ 0.12 0.06 0.03 -0.04 7.32 7.48 2cwaA1 GLN 215 H -0.38 0.58 0.41 -0.55 8.47 8.52 2cwaA1 GLN 215 HA 0.16 0.13 0.78 -0.75 4.36 4.68 2cwaA1 GLN 215 HB2 0.13 0.05 0.05 -0.04 2.15 2.34 2cwaA1 GLN 215 HB3 0.22 0.12 0.00 -0.04 2.02 2.32 2cwaA1 GLN 215 HG2 0.54 -0.02 -0.12 -0.04 2.40 2.76 2cwaA1 GLN 215 HG3 0.11 -0.10 -0.03 -0.04 2.39 2.32 2cwaA1 GLN 215 HE21 -0.06 0.01 -0.10 -0.04 6.97 6.78 2cwaA1 GLN 215 HE22 -0.02 -0.05 -0.11 -0.04 7.69 7.46 2cwaA1 THR 216 H 0.12 0.18 0.29 -0.55 8.28 8.32 2cwaA1 THR 216 HA 0.05 0.25 1.25 -0.75 4.39 5.18 2cwaA1 THR 216 HB 0.12 0.09 0.23 -0.04 4.32 4.71 2cwaA1 THR 216 HG23 0.05 0.00 -0.05 -0.04 1.22 1.18 2cwaA1 ARG 217 H 0.05 0.82 0.44 -0.55 8.46 9.21 2cwaA1 ARG 217 HA 0.03 0.11 0.82 -0.75 4.34 4.55 2cwaA1 ARG 217 HB2 0.03 -0.04 -0.12 -0.04 1.90 1.72 2cwaA1 ARG 217 HB3 0.02 0.09 0.13 -0.04 1.80 1.99 2cwaA1 ARG 217 HG2 0.04 0.02 -0.05 -0.04 1.67 1.64 2cwaA1 ARG 217 HG3 0.04 -0.09 -0.61 -0.04 1.67 0.97 2cwaA1 ARG 217 HD2 -0.00 0.00 -0.14 -0.04 3.22 3.04 2cwaA1 ARG 217 HD3 0.01 -0.01 -0.14 -0.04 3.22 3.03 2cwaA1 VAL 218 H 0.00 0.59 0.32 -0.55 8.24 8.60 2cwaA1 VAL 218 HA -0.02 0.25 1.08 -0.75 4.13 4.68 2cwaA1 VAL 218 HB -0.03 0.01 -0.02 -0.04 2.12 2.03 2cwaA1 VAL 218 HG13 -0.07 -0.01 -0.40 -0.04 0.97 0.45 2cwaA1 VAL 218 HG23 -0.05 -0.01 -0.31 -0.04 0.95 0.53 2cwaA1 GLU 219 H -0.00 0.73 0.30 -0.55 8.60 9.08 2cwaA1 GLU 219 HA 0.07 0.20 0.97 -0.75 4.29 4.78 2cwaA1 GLU 219 HB2 0.12 -0.04 0.01 -0.04 2.09 2.14 2cwaA1 GLU 219 HB3 0.06 -0.01 0.16 -0.04 1.99 2.16 2cwaA1 GLU 219 HG2 0.11 0.09 -0.19 -0.04 2.34 2.32 2cwaA1 GLU 219 HG3 0.29 0.02 0.00 -0.04 2.34 2.61 2cwaA1 ALA 220 H 0.03 0.61 0.26 -0.55 8.40 8.75 2cwaA1 ALA 220 HA -0.05 0.04 0.51 -0.75 4.34 4.08 2cwaA1 ALA 220 HB3 -0.01 -0.01 -0.05 -0.04 1.41 1.30 2cwaA1 LEU 221 H -0.08 0.67 0.60 -0.55 8.37 9.01 2cwaA1 LEU 221 HA -0.01 0.10 0.88 -0.75 4.35 4.56 2cwaA1 LEU 221 HB2 -0.09 0.11 0.07 -0.04 1.64 1.68 2cwaA1 LEU 221 HB3 -0.05 -0.05 0.06 -0.04 1.64 1.56 2cwaA1 LEU 221 HG -0.04 0.00 -0.12 -0.04 1.64 1.44 2cwaA1 LEU 221 HD13 -0.06 0.00 -0.11 -0.04 0.93 0.72 2cwaA1 LEU 221 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 2cwaA1 ARG 222 H -0.10 0.36 0.44 -0.55 8.46 8.61 2cwaA1 ARG 222 HA -0.10 0.13 0.76 -0.75 4.34 4.37 2cwaA1 ARG 222 HB2 -0.04 0.05 -0.08 -0.04 1.90 1.78 2cwaA1 ARG 222 HB3 -0.04 -0.06 0.07 -0.04 1.80 1.73 2cwaA1 ARG 222 HG2 -0.01 0.07 -0.19 -0.04 1.67 1.49 2cwaA1 ARG 222 HG3 -0.07 0.01 0.07 -0.04 1.67 1.65 2cwaA1 ARG 222 HD2 0.05 -0.01 -0.04 -0.04 3.22 3.17 2cwaA1 ARG 222 HD3 0.22 -0.02 -0.12 -0.04 3.22 3.26 2cwaA1 LEU 223 H -0.26 0.24 0.19 -0.55 8.37 7.99 2cwaA1 LEU 223 HA -0.06 0.41 1.05 -0.75 4.35 5.00 2cwaA1 LEU 223 HB2 -0.48 -0.06 0.02 -0.04 1.64 1.08 2cwaA1 LEU 223 HB3 0.05 0.10 0.00 -0.04 1.64 1.74 2cwaA1 LEU 223 HG -0.05 -0.15 -0.40 -0.04 1.64 1.00 2cwaA1 LEU 223 HD13 0.19 0.00 -0.14 -0.04 0.93 0.94 2cwaA1 LEU 223 HD23 0.02 0.04 -0.03 -0.04 0.89 0.88 2cwaA1 GLU 224 H 0.17 0.63 0.39 -0.55 8.60 9.24 2cwaA1 GLU 224 HA -0.04 0.12 0.74 -0.75 4.29 4.36 2cwaA1 GLU 224 HB2 0.25 -0.01 -0.04 -0.04 2.09 2.25 2cwaA1 GLU 224 HB3 0.06 -0.01 0.01 -0.04 1.99 2.00 2cwaA1 GLU 224 HG2 0.16 -0.10 -0.67 -0.04 2.34 1.69 2cwaA1 GLU 224 HG3 0.03 -0.01 -0.16 -0.04 2.34 2.15 2cwaA1 ARG 225 H 0.30 0.15 0.06 -0.55 8.46 8.42 2cwaA1 ARG 225 HA 0.24 0.37 0.99 -0.75 4.34 5.19 2cwaA1 ARG 225 HB2 0.32 -0.02 -0.01 -0.04 1.90 2.15 2cwaA1 ARG 225 HB3 0.23 -0.09 0.16 -0.04 1.80 2.06 2cwaA1 ARG 225 HG2 0.09 0.14 -0.18 -0.04 1.67 1.68 2cwaA1 ARG 225 HG3 0.07 0.13 0.09 -0.04 1.67 1.93 2cwaA1 ARG 225 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.14 2cwaA1 ARG 225 HD3 0.05 -0.08 -0.01 -0.04 3.22 3.15 2cwaA1 PRO 226 HA 0.05 -0.01 0.50 -0.51 4.44 4.46 2cwaA1 PRO 226 HB2 0.05 -0.02 0.00 -0.04 2.28 2.27 2cwaA1 PRO 226 HB3 0.06 0.01 0.01 -0.04 2.02 2.06 2cwaA1 PRO 226 HG2 0.09 0.00 0.07 -0.04 2.03 2.15 2cwaA1 PRO 226 HG3 0.13 0.21 -0.07 -0.04 2.03 2.26 2cwaA1 PRO 226 HD2 0.16 0.24 -0.39 -0.04 3.68 3.65 2cwaA1 PRO 226 HD3 0.20 0.06 -0.19 -0.04 3.65 3.68 2cwaA1 THR 227 H 0.03 0.09 0.10 -0.55 8.28 7.96 2cwaA1 THR 227 HA 0.03 0.27 0.89 -0.75 4.39 4.83 2cwaA1 THR 227 HB 0.02 -0.00 0.21 -0.04 4.32 4.50 2cwaA1 THR 227 HG23 0.04 0.05 -0.08 -0.04 1.22 1.18 2cwaA1 ARG 228 H 0.03 0.11 -0.33 -0.55 8.46 7.71 2cwaA1 ARG 228 HA 0.01 0.05 0.17 -0.75 4.34 3.82 2cwaA1 ARG 228 HB2 0.02 -0.00 0.03 -0.04 1.90 1.91 2cwaA1 ARG 228 HB3 0.02 0.10 0.02 -0.04 1.80 1.89 2cwaA1 ARG 228 HG2 0.01 -0.01 0.03 -0.04 1.67 1.66 2cwaA1 ARG 228 HG3 0.01 -0.04 0.02 -0.04 1.67 1.62 2cwaA1 ARG 228 HD2 0.02 0.06 0.01 -0.04 3.22 3.27 2cwaA1 ARG 228 HD3 0.02 0.07 0.01 -0.04 3.22 3.28