============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 21 0.840 21.257 29.649 1.093 -99.200 -91.000 HIS 33 0.900 24.824 40.446 5.700 -99.200 -91.000 PHE 39 1.000 22.869 35.157 12.956 -99.200 -91.000 PHE 45 1.000 13.094 23.075 19.101 -99.200 -91.000 TYR 48 0.840 16.258 21.082 11.029 -99.200 -91.000 HIS 59 0.900 10.905 4.703 7.681 -99.200 -91.000 PHE 69 1.000 -2.381 13.131 31.432 -99.200 -91.000 PHE 124 1.000 15.135 15.567 10.485 -99.200 -91.000 TRP 138 1.040 15.011 18.821 27.269 -99.200 -91.000 TRP6 138 1.020 13.525 17.130 26.473 -99.200 -91.000 TYR 163 0.840 12.981 25.045 8.607 -99.200 -91.000 TRP 183 1.040 0.265 19.119 9.703 -99.200 -91.000 TRP6 183 1.020 1.388 17.322 10.728 -99.200 -91.000 TRP 200 1.040 4.441 36.297 -3.941 -99.200 -91.000 TRP6 200 1.020 6.417 35.093 -4.279 -99.200 -91.000 TYR 211 0.840 21.675 38.340 25.083 -99.200 -91.000 PHE 221 1.000 5.191 27.024 -1.050 -99.200 -91.000 HIS 239 0.900 27.548 42.055 24.695 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cc1A1 ALA 27 HA -0.00 0.06 0.28 -0.75 4.34 3.92 2cc1A1 ALA 27 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 2cc1A1 PRO 28 HA -0.01 0.13 0.58 -0.51 4.44 4.64 2cc1A1 PRO 28 HB2 -0.01 0.05 -0.00 -0.04 2.28 2.27 2cc1A1 PRO 28 HB3 -0.01 0.07 0.11 -0.04 2.02 2.15 2cc1A1 PRO 28 HG2 -0.01 0.01 0.11 -0.04 2.03 2.10 2cc1A1 PRO 28 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 2cc1A1 PRO 28 HD2 -0.01 0.10 0.23 -0.04 3.68 3.96 2cc1A1 PRO 28 HD3 -0.01 0.20 0.19 -0.04 3.65 3.99 2cc1A1 ILE 29 H -0.02 0.21 -0.00 -0.55 8.25 7.89 2cc1A1 ILE 29 HA -0.04 0.11 0.56 -0.75 4.18 4.06 2cc1A1 ILE 29 HB -0.03 0.04 0.09 -0.04 1.89 1.95 2cc1A1 ILE 29 HG12 -0.05 0.04 0.02 -0.04 1.49 1.46 2cc1A1 ILE 29 HG13 -0.05 0.07 -0.03 -0.04 1.21 1.16 2cc1A1 ILE 29 HG23 -0.03 0.01 -0.10 -0.04 0.93 0.77 2cc1A1 ILE 29 HD13 -0.07 -0.02 -0.07 -0.04 0.88 0.69 2cc1A1 ASP 30 H -0.01 0.07 -0.41 -0.55 8.40 7.50 2cc1A1 ASP 30 HA 0.01 0.08 0.61 -0.75 4.63 4.57 2cc1A1 ASP 30 HB2 0.02 -0.01 0.13 -0.04 2.71 2.81 2cc1A1 ASP 30 HB3 0.04 0.08 0.00 -0.04 2.70 2.78 2cc1A1 ASP 31 H -0.01 0.28 -0.32 -0.55 8.40 7.81 2cc1A1 ASP 31 HA 0.00 0.06 0.46 -0.75 4.63 4.40 2cc1A1 ASP 31 HB2 -0.01 0.13 0.13 -0.04 2.71 2.92 2cc1A1 ASP 31 HB3 -0.00 -0.04 0.07 -0.04 2.70 2.69 2cc1A1 GLN 32 H -0.04 0.30 -0.18 -0.55 8.47 8.01 2cc1A1 GLN 32 HA -0.04 0.06 0.52 -0.75 4.36 4.15 2cc1A1 GLN 32 HB2 -0.06 0.10 0.11 -0.04 2.15 2.26 2cc1A1 GLN 32 HB3 -0.05 -0.00 0.05 -0.04 2.02 1.97 2cc1A1 GLN 32 HG2 -0.03 -0.02 0.04 -0.04 2.40 2.34 2cc1A1 GLN 32 HG3 -0.03 0.22 0.15 -0.04 2.39 2.69 2cc1A1 GLN 32 HE21 -0.03 0.01 -0.08 -0.04 6.97 6.83 2cc1A1 GLN 32 HE22 -0.03 0.05 -0.48 -0.04 7.69 7.19 2cc1A1 LEU 33 H -0.11 0.38 -0.36 -0.55 8.37 7.72 2cc1A1 LEU 33 HA -0.15 0.06 0.51 -0.75 4.35 4.01 2cc1A1 LEU 33 HB2 -0.46 0.12 0.15 -0.04 1.64 1.41 2cc1A1 LEU 33 HB3 -0.74 -0.04 0.02 -0.04 1.64 0.84 2cc1A1 LEU 33 HG -0.17 0.06 -0.03 -0.04 1.64 1.46 2cc1A1 LEU 33 HD13 -0.20 -0.01 -0.10 -0.04 0.93 0.58 2cc1A1 LEU 33 HD23 -0.16 -0.01 -0.07 -0.04 0.89 0.61 2cc1A1 ALA 34 H -0.06 0.37 -0.17 -0.55 8.40 7.99 2cc1A1 ALA 34 HA 0.04 0.03 0.49 -0.75 4.34 4.14 2cc1A1 ALA 34 HB3 0.04 0.04 0.13 -0.04 1.41 1.58 2cc1A1 GLU 35 H -0.03 0.46 -0.27 -0.55 8.60 8.22 2cc1A1 GLU 35 HA -0.01 0.02 0.55 -0.75 4.29 4.11 2cc1A1 GLU 35 HB2 -0.01 0.07 0.14 -0.04 2.09 2.25 2cc1A1 GLU 35 HB3 -0.03 0.15 0.15 -0.04 1.99 2.22 2cc1A1 GLU 35 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.28 2cc1A1 GLU 35 HG3 -0.01 -0.00 -0.12 -0.04 2.34 2.16 2cc1A1 LEU 36 H -0.04 0.48 -0.12 -0.55 8.37 8.14 2cc1A1 LEU 36 HA -0.02 0.03 0.48 -0.75 4.35 4.09 2cc1A1 LEU 36 HB2 -0.06 0.09 0.09 -0.04 1.64 1.72 2cc1A1 LEU 36 HB3 -0.03 -0.04 -0.04 -0.04 1.64 1.48 2cc1A1 LEU 36 HG -0.05 0.19 0.07 -0.04 1.64 1.81 2cc1A1 LEU 36 HD13 -0.06 -0.01 -0.08 -0.04 0.93 0.74 2cc1A1 LEU 36 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.76 2cc1A1 GLU 37 H -0.01 0.54 -0.22 -0.55 8.60 8.36 2cc1A1 GLU 37 HA 0.03 -0.04 0.43 -0.75 4.29 3.95 2cc1A1 GLU 37 HB2 0.04 0.09 0.23 -0.04 2.09 2.41 2cc1A1 GLU 37 HB3 0.06 0.08 0.13 -0.04 1.99 2.21 2cc1A1 GLU 37 HG2 0.08 -0.09 -0.12 -0.04 2.34 2.16 2cc1A1 GLU 37 HG3 0.03 0.23 0.05 -0.04 2.34 2.61 2cc1A1 ARG 38 H 0.01 0.53 -0.15 -0.55 8.46 8.30 2cc1A1 ARG 38 HA 0.02 -0.00 0.35 -0.75 4.34 3.95 2cc1A1 ARG 38 HB2 0.01 0.15 0.19 -0.04 1.90 2.21 2cc1A1 ARG 38 HB3 0.00 0.07 0.13 -0.04 1.80 1.96 2cc1A1 ARG 38 HG2 0.01 -0.02 0.06 -0.04 1.67 1.68 2cc1A1 ARG 38 HG3 0.01 -0.04 0.05 -0.04 1.67 1.65 2cc1A1 ARG 38 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.14 2cc1A1 ARG 38 HD3 0.01 -0.01 0.00 -0.04 3.22 3.17 2cc1A1 ARG 39 H 0.00 0.49 -0.20 -0.55 8.46 8.20 2cc1A1 ARG 39 HA 0.00 0.01 0.28 -0.75 4.34 3.88 2cc1A1 ARG 39 HB2 -0.00 -0.01 0.08 -0.04 1.90 1.93 2cc1A1 ARG 39 HB3 -0.01 0.06 0.13 -0.04 1.80 1.95 2cc1A1 ARG 39 HG2 -0.00 0.02 -0.28 -0.04 1.67 1.36 2cc1A1 ARG 39 HG3 -0.00 -0.05 0.02 -0.04 1.67 1.59 2cc1A1 ARG 39 HD2 -0.01 -0.04 -0.05 -0.04 3.22 3.08 2cc1A1 ARG 39 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.11 2cc1A1 ASP 40 H 0.01 0.40 -0.24 -0.55 8.40 8.02 2cc1A1 ASP 40 HA 0.01 0.15 0.75 -0.75 4.63 4.78 2cc1A1 ASP 40 HB2 0.00 0.22 0.04 -0.04 2.71 2.94 2cc1A1 ASP 40 HB3 0.01 -0.05 -0.01 -0.04 2.70 2.61 2cc1A1 ASN 41 H 0.02 0.28 -0.25 -0.55 8.53 8.04 2cc1A1 ASN 41 HA 0.02 0.08 0.39 -0.75 4.76 4.49 2cc1A1 ASN 41 HB2 0.02 0.05 -0.08 -0.04 2.88 2.83 2cc1A1 ASN 41 HB3 0.02 0.09 0.10 -0.04 2.79 2.97 2cc1A1 ASN 41 HD21 0.04 -0.06 0.00 -0.04 7.03 6.97 2cc1A1 ASN 41 HD22 0.03 0.03 0.09 -0.04 7.74 7.85 2cc1A1 VAL 42 H 0.03 0.42 0.19 -0.55 8.24 8.34 2cc1A1 VAL 42 HA 0.05 0.10 0.99 -0.75 4.13 4.52 2cc1A1 VAL 42 HB 0.06 0.07 0.02 -0.04 2.12 2.23 2cc1A1 VAL 42 HG13 0.03 0.01 -0.37 -0.04 0.97 0.60 2cc1A1 VAL 42 HG23 0.03 -0.03 -0.24 -0.04 0.95 0.67 2cc1A1 LEU 43 H 0.11 0.73 0.28 -0.55 8.37 8.96 2cc1A1 LEU 43 HA 0.14 0.10 0.77 -0.75 4.35 4.60 2cc1A1 LEU 43 HB2 0.20 0.01 0.06 -0.04 1.64 1.87 2cc1A1 LEU 43 HB3 0.20 -0.01 -0.04 -0.04 1.64 1.75 2cc1A1 LEU 43 HG 0.04 -0.03 -0.37 -0.04 1.64 1.24 2cc1A1 LEU 43 HD13 -0.08 0.02 -0.07 -0.04 0.93 0.76 2cc1A1 LEU 43 HD23 0.03 0.00 0.02 -0.04 0.89 0.90 2cc1A1 ILE 44 H 0.22 0.16 0.05 -0.55 8.25 8.12 2cc1A1 ILE 44 HA 0.02 0.23 1.02 -0.75 4.18 4.70 2cc1A1 ILE 44 HB 0.05 -0.03 0.04 -0.04 1.89 1.91 2cc1A1 ILE 44 HG12 -0.01 0.03 -0.15 -0.04 1.49 1.31 2cc1A1 ILE 44 HG13 0.04 -0.08 -0.49 -0.04 1.21 0.64 2cc1A1 ILE 44 HG23 -0.02 -0.01 -0.24 -0.04 0.93 0.62 2cc1A1 ILE 44 HD13 -0.04 0.02 -0.16 -0.04 0.88 0.66 2cc1A1 GLY 45 H -0.35 0.97 0.40 -0.55 8.43 8.90 2cc1A1 GLY 45 HA2 0.05 0.28 1.02 -0.51 4.01 4.84 2cc1A1 GLY 45 HA3 -0.50 -0.02 0.38 -0.51 4.01 3.36 2cc1A1 LEU 46 H 0.05 0.67 0.27 -0.55 8.37 8.82 2cc1A1 LEU 46 HA -0.03 0.37 1.09 -0.75 4.35 5.03 2cc1A1 LEU 46 HB2 -0.02 0.03 -0.27 -0.04 1.64 1.34 2cc1A1 LEU 46 HB3 0.05 -0.09 -0.04 -0.04 1.64 1.52 2cc1A1 LEU 46 HG -0.04 0.02 -0.38 -0.04 1.64 1.19 2cc1A1 LEU 46 HD13 -0.05 0.02 -0.14 -0.04 0.93 0.72 2cc1A1 LEU 46 HD23 -0.05 -0.02 -0.29 -0.04 0.89 0.50 2cc1A1 TYR 47 H 0.08 0.60 0.28 -0.55 8.29 8.70 2cc1A1 TYR 47 HA 0.00 0.20 0.59 -0.75 4.56 4.59 2cc1A1 TYR 47 HB2 0.00 -0.12 -0.15 -0.04 3.06 2.76 2cc1A1 TYR 47 HB3 -0.01 0.02 0.09 -0.04 2.98 3.04 2cc1A1 TYR 47 HD2 0.01 -0.06 -0.23 -0.04 7.15 6.83 2cc1A1 TYR 47 HE2 0.01 -0.01 -0.14 -0.04 6.85 6.67 2cc1A1 ALA 48 H -0.37 0.83 0.28 -0.55 8.40 8.60 2cc1A1 ALA 48 HA 0.00 0.34 1.06 -0.75 4.34 5.00 2cc1A1 ALA 48 HB3 -0.08 -0.02 -0.02 -0.04 1.41 1.25 2cc1A1 ALA 49 H 0.04 0.69 0.34 -0.55 8.40 8.93 2cc1A1 ALA 49 HA -0.04 0.30 1.11 -0.75 4.34 4.95 2cc1A1 ALA 49 HB3 0.16 -0.01 -0.09 -0.04 1.41 1.43 2cc1A1 ASN 50 H 0.00 0.75 0.30 -0.55 8.53 9.03 2cc1A1 ASN 50 HA 0.03 0.14 1.01 -0.75 4.76 5.19 2cc1A1 ASN 50 HB2 0.02 0.17 0.23 -0.04 2.88 3.25 2cc1A1 ASN 50 HB3 0.02 -0.15 0.32 -0.04 2.79 2.94 2cc1A1 ASN 50 HD21 0.05 -0.08 0.10 -0.04 7.03 7.06 2cc1A1 ASN 50 HD22 0.04 0.91 0.25 -0.04 7.74 8.90 2cc1A1 LEU 51 H 0.02 0.77 0.41 -0.55 8.37 9.03 2cc1A1 LEU 51 HA 0.03 0.10 0.36 -0.75 4.35 4.09 2cc1A1 LEU 51 HB2 0.00 0.04 0.11 -0.04 1.64 1.75 2cc1A1 LEU 51 HB3 0.02 0.04 0.10 -0.04 1.64 1.76 2cc1A1 LEU 51 HG 0.01 -0.08 -0.04 -0.04 1.64 1.50 2cc1A1 LEU 51 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.81 2cc1A1 LEU 51 HD23 0.05 -0.00 -0.10 -0.04 0.89 0.80 2cc1A1 GLN 52 H 0.02 0.00 -0.15 -0.55 8.47 7.79 2cc1A1 GLN 52 HA 0.01 0.21 0.71 -0.75 4.36 4.54 2cc1A1 GLN 52 HB2 0.02 -0.08 0.14 -0.04 2.15 2.18 2cc1A1 GLN 52 HB3 0.01 0.04 -0.00 -0.04 2.02 2.03 2cc1A1 GLN 52 HG2 0.01 0.05 0.02 -0.04 2.40 2.44 2cc1A1 GLN 52 HG3 0.01 -0.05 -0.04 -0.04 2.39 2.26 2cc1A1 GLN 52 HE21 -0.01 0.06 -0.11 -0.04 6.97 6.86 2cc1A1 GLN 52 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.63 2cc1A1 SER 53 H 0.02 -0.01 0.00 -0.55 8.46 7.93 2cc1A1 SER 53 HA 0.01 0.19 0.70 -0.75 4.49 4.64 2cc1A1 SER 53 HB2 0.01 0.02 0.13 -0.04 3.95 4.07 2cc1A1 SER 53 HB3 0.02 0.03 0.11 -0.04 3.93 4.04 2cc1A1 GLY 54 H 0.02 0.42 -0.10 -0.55 8.43 8.22 2cc1A1 GLY 54 HA2 0.03 0.05 0.27 -0.51 4.01 3.85 2cc1A1 GLY 54 HA3 0.02 0.09 0.50 -0.51 4.01 4.11 2cc1A1 ARG 55 H 0.01 -0.03 -0.31 -0.55 8.46 7.57 2cc1A1 ARG 55 HA -0.00 0.09 0.69 -0.75 4.34 4.36 2cc1A1 ARG 55 HB2 0.00 -0.03 0.10 -0.04 1.90 1.93 2cc1A1 ARG 55 HB3 -0.01 -0.02 0.03 -0.04 1.80 1.77 2cc1A1 ARG 55 HG2 -0.01 -0.00 0.09 -0.04 1.67 1.71 2cc1A1 ARG 55 HG3 -0.01 0.00 0.03 -0.04 1.67 1.66 2cc1A1 ARG 55 HD2 -0.02 0.03 -0.07 -0.04 3.22 3.12 2cc1A1 ARG 55 HD3 -0.03 0.06 0.01 -0.04 3.22 3.22 2cc1A1 ARG 56 H -0.03 0.22 0.28 -0.55 8.46 8.38 2cc1A1 ARG 56 HA -0.14 0.30 1.14 -0.75 4.34 4.88 2cc1A1 ARG 56 HB2 -0.43 -0.01 0.02 -0.04 1.90 1.44 2cc1A1 ARG 56 HB3 -0.01 0.03 -0.14 -0.04 1.80 1.64 2cc1A1 ARG 56 HG2 0.06 0.02 -0.02 -0.04 1.67 1.69 2cc1A1 ARG 56 HG3 -0.03 -0.03 0.11 -0.04 1.67 1.69 2cc1A1 ARG 56 HD2 -0.15 -0.00 -0.39 -0.04 3.22 2.64 2cc1A1 ARG 56 HD3 -0.07 -0.03 -0.12 -0.04 3.22 2.96 2cc1A1 ILE 57 H -0.29 0.81 0.41 -0.55 8.25 8.64 2cc1A1 ILE 57 HA -0.10 0.09 0.74 -0.75 4.18 4.16 2cc1A1 ILE 57 HB -0.11 0.01 0.02 -0.04 1.89 1.76 2cc1A1 ILE 57 HG12 -0.07 0.14 -0.47 -0.04 1.49 1.05 2cc1A1 ILE 57 HG13 -0.07 0.04 -0.28 -0.04 1.21 0.86 2cc1A1 ILE 57 HG23 -0.06 -0.01 -0.17 -0.04 0.93 0.64 2cc1A1 ILE 57 HD13 -0.04 0.01 -0.05 -0.04 0.88 0.75 2cc1A1 THR 58 H -0.05 0.33 0.19 -0.55 8.28 8.20 2cc1A1 THR 58 HA -0.07 0.35 0.70 -0.75 4.39 4.62 2cc1A1 THR 58 HB -0.07 -0.03 -0.08 -0.04 4.32 4.09 2cc1A1 THR 58 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.09 2cc1A1 HIS 59 H 0.08 0.63 0.28 -0.55 8.41 8.85 2cc1A1 HIS 59 HA 0.01 0.04 0.41 -0.75 4.63 4.34 2cc1A1 HIS 59 HB2 -0.02 0.04 -0.02 -0.04 3.26 3.22 2cc1A1 HIS 59 HB3 -0.01 0.01 0.07 -0.04 3.20 3.22 2cc1A1 HIS 59 HD2 0.00 0.01 0.15 -0.04 6.97 7.09 2cc1A1 HIS 59 HE1 0.03 -0.03 -0.01 -0.04 7.75 7.69 2cc1A1 ARG 61 H -0.26 0.14 0.14 -0.55 8.46 7.93 2cc1A1 ARG 61 HA -0.04 0.00 0.39 -0.75 4.34 3.94 2cc1A1 ARG 61 HB2 0.18 0.18 0.14 -0.04 1.90 2.37 2cc1A1 ARG 61 HB3 0.12 -0.07 0.18 -0.04 1.80 1.99 2cc1A1 ARG 61 HG2 -0.16 -0.02 0.07 -0.04 1.67 1.52 2cc1A1 ARG 61 HG3 -0.48 -0.02 -0.08 -0.04 1.67 1.05 2cc1A1 ARG 61 HD2 0.27 0.13 -0.18 -0.04 3.22 3.39 2cc1A1 ARG 61 HD3 0.11 -0.02 -0.06 -0.04 3.22 3.21 2cc1A1 PRO 62 HA 0.12 0.12 0.38 -0.51 4.44 4.54 2cc1A1 PRO 62 HB2 0.15 -0.01 -0.02 -0.04 2.28 2.36 2cc1A1 PRO 62 HB3 0.17 0.12 0.09 -0.04 2.02 2.37 2cc1A1 PRO 62 HG2 0.06 0.04 -0.02 -0.04 2.03 2.07 2cc1A1 PRO 62 HG3 0.06 0.09 -0.01 -0.04 2.03 2.13 2cc1A1 PRO 62 HD2 0.00 0.06 0.10 -0.04 3.68 3.81 2cc1A1 PRO 62 HD3 0.02 0.05 -0.19 -0.04 3.65 3.50 2cc1A1 ASP 63 H 0.06 0.05 -0.39 -0.55 8.40 7.57 2cc1A1 ASP 63 HA 0.06 0.11 0.77 -0.75 4.63 4.81 2cc1A1 ASP 63 HB2 0.02 0.01 -0.02 -0.04 2.71 2.68 2cc1A1 ASP 63 HB3 0.02 0.05 0.09 -0.04 2.70 2.82 2cc1A1 GLU 64 H 0.11 0.23 -0.24 -0.55 8.60 8.16 2cc1A1 GLU 64 HA -0.02 0.19 0.96 -0.75 4.29 4.67 2cc1A1 GLU 64 HB2 0.09 0.06 0.08 -0.04 2.09 2.29 2cc1A1 GLU 64 HB3 -0.20 0.09 0.02 -0.04 1.99 1.85 2cc1A1 GLU 64 HG2 -0.06 0.05 0.02 -0.04 2.34 2.30 2cc1A1 GLU 64 HG3 -0.01 -0.13 -0.13 -0.04 2.34 2.02 2cc1A1 MET 65 H -0.14 0.10 0.11 -0.55 8.47 7.99 2cc1A1 MET 65 HA 0.06 0.36 0.51 -0.75 4.52 4.70 2cc1A1 MET 65 HB2 -0.01 0.01 -0.10 -0.04 2.15 2.01 2cc1A1 MET 65 HB3 -0.07 -0.06 0.08 -0.04 2.03 1.94 2cc1A1 MET 65 HG2 -0.08 -0.02 -0.36 -0.04 2.63 2.12 2cc1A1 MET 65 HG3 -0.01 0.01 -0.16 -0.04 2.56 2.36 2cc1A1 MET 65 HE3 -0.08 0.05 -0.34 -0.04 2.10 1.68 2cc1A1 PHE 66 H 0.19 0.70 0.30 -0.55 8.34 8.97 2cc1A1 PHE 66 HA -0.02 0.14 0.65 -0.75 4.62 4.64 2cc1A1 PHE 66 HB2 -0.00 -0.08 -0.18 -0.04 3.15 2.84 2cc1A1 PHE 66 HB3 -0.00 0.07 -0.18 -0.04 3.06 2.91 2cc1A1 PHE 66 HD2 -0.00 0.07 -0.33 -0.04 7.28 6.98 2cc1A1 PHE 66 HE2 0.00 0.04 -0.18 -0.04 7.38 7.21 2cc1A1 PHE 66 HZ 0.01 -0.06 -0.41 -0.04 7.32 6.82 2cc1A1 ALA 67 H 0.08 0.18 0.02 -0.55 8.40 8.13 2cc1A1 ALA 67 HA 0.04 0.16 0.49 -0.75 4.34 4.29 2cc1A1 ALA 67 HB3 0.05 0.01 0.04 -0.04 1.41 1.47 2cc1A1 MET 68 H 0.05 0.66 0.41 -0.55 8.47 9.04 2cc1A1 MET 68 HA 0.04 0.16 0.41 -0.75 4.52 4.38 2cc1A1 MET 68 HB2 0.03 -0.11 -0.10 -0.04 2.15 1.93 2cc1A1 MET 68 HB3 0.03 -0.04 -0.13 -0.04 2.03 1.85 2cc1A1 MET 68 HG2 0.03 0.28 -0.17 -0.04 2.63 2.72 2cc1A1 MET 68 HG3 0.09 0.04 -0.09 -0.04 2.56 2.55 2cc1A1 MET 68 HE3 -0.01 0.01 -0.26 -0.04 2.10 1.81 2cc1A1 CYS 69 H 0.07 0.18 -0.11 -0.55 8.50 8.09 2cc1A1 CYS 69 HA 0.11 0.06 0.16 -0.75 4.58 4.16 2cc1A1 CYS 69 HB2 0.05 0.03 -0.15 -0.04 2.97 2.86 2cc1A1 CYS 69 HB3 0.07 0.04 0.06 -0.04 2.97 3.10 2cc1A1 SER 70 H 0.06 0.05 0.27 -0.55 8.46 8.30 2cc1A1 SER 70 HA 0.03 -0.01 0.27 -0.75 4.49 4.03 2cc1A1 SER 70 HB2 -0.01 0.06 0.35 -0.04 3.95 4.32 2cc1A1 SER 70 HB3 -0.07 0.06 0.21 -0.04 3.93 4.08 2cc1A1 THR 71 H 0.02 0.38 -0.47 -0.55 8.28 7.65 2cc1A1 THR 71 HA -0.01 0.08 0.28 -0.75 4.39 3.99 2cc1A1 THR 71 HB -0.11 -0.05 0.02 -0.04 4.32 4.14 2cc1A1 THR 71 HG23 -0.09 0.05 -0.18 -0.04 1.22 0.97 2cc1A1 PHE 72 H 0.16 0.40 -0.46 -0.55 8.34 7.89 2cc1A1 PHE 72 HA -0.23 0.06 0.37 -0.75 4.62 4.07 2cc1A1 PHE 72 HB2 -0.06 -0.04 -0.01 -0.04 3.15 2.99 2cc1A1 PHE 72 HB3 -0.07 0.07 -0.04 -0.04 3.06 2.99 2cc1A1 PHE 72 HD2 -0.04 0.19 -0.16 -0.04 7.28 7.23 2cc1A1 PHE 72 HE2 -0.04 -0.02 -0.16 -0.04 7.38 7.12 2cc1A1 PHE 72 HZ -0.01 -0.06 -0.11 -0.04 7.32 7.10 2cc1A1 LYS 73 H -0.62 0.58 -0.34 -0.55 8.42 7.49 2cc1A1 LYS 73 HA -0.52 -0.03 0.36 -0.75 4.32 3.38 2cc1A1 LYS 73 HB2 -0.28 0.27 0.09 -0.04 1.87 1.91 2cc1A1 LYS 73 HB3 -0.22 -0.05 -0.12 -0.04 1.79 1.35 2cc1A1 LYS 73 HG2 -0.46 -0.11 -0.00 -0.04 1.46 0.85 2cc1A1 LYS 73 HG3 -1.29 -0.09 0.01 -0.04 1.46 0.04 2cc1A1 LYS 73 HD2 -0.21 0.14 0.09 -0.04 1.69 1.67 2cc1A1 LYS 73 HD3 -0.17 0.02 0.00 -0.04 1.68 1.50 2cc1A1 LYS 73 HE2 -0.09 -0.10 -0.03 -0.04 2.99 2.74 2cc1A1 LYS 73 HE3 -0.26 -0.07 -0.00 -0.04 2.99 2.61 2cc1A1 GLY 74 H 0.00 0.33 -0.24 -0.55 8.43 7.98 2cc1A1 GLY 74 HA2 -0.01 0.06 0.49 -0.51 4.01 4.04 2cc1A1 GLY 74 HA3 -0.08 0.11 0.24 -0.51 4.01 3.78 2cc1A1 TYR 75 H 0.09 0.25 -0.27 -0.55 8.29 7.81 2cc1A1 TYR 75 HA -0.26 0.07 0.28 -0.75 4.56 3.90 2cc1A1 TYR 75 HB2 0.06 0.19 0.11 -0.04 3.06 3.38 2cc1A1 TYR 75 HB3 0.02 0.01 -0.06 -0.04 2.98 2.91 2cc1A1 TYR 75 HD2 0.04 -0.02 -0.15 -0.04 7.15 6.98 2cc1A1 TYR 75 HE2 0.07 -0.03 -0.14 -0.04 6.85 6.72 2cc1A1 VAL 76 H 0.00 0.39 -0.20 -0.55 8.24 7.89 2cc1A1 VAL 76 HA -0.08 0.05 0.38 -0.75 4.13 3.72 2cc1A1 VAL 76 HB -0.08 0.10 0.10 -0.04 2.12 2.20 2cc1A1 VAL 76 HG13 0.00 -0.00 -0.25 -0.04 0.97 0.68 2cc1A1 VAL 76 HG23 0.20 0.04 -0.10 -0.04 0.95 1.05 2cc1A1 ALA 77 H -0.06 0.62 -0.08 -0.55 8.40 8.34 2cc1A1 ALA 77 HA 0.04 -0.04 0.42 -0.75 4.34 4.00 2cc1A1 ALA 77 HB3 0.11 0.02 0.07 -0.04 1.41 1.58 2cc1A1 ALA 78 H -0.13 0.66 -0.23 -0.55 8.40 8.15 2cc1A1 ALA 78 HA -0.05 -0.01 0.37 -0.75 4.34 3.90 2cc1A1 ALA 78 HB3 -0.19 0.03 0.04 -0.04 1.41 1.24 2cc1A1 ARG 79 H -0.46 0.52 -0.26 -0.55 8.46 7.70 2cc1A1 ARG 79 HA -0.15 0.03 0.31 -0.75 4.34 3.78 2cc1A1 ARG 79 HB2 -0.74 0.03 0.08 -0.04 1.90 1.24 2cc1A1 ARG 79 HB3 -0.24 0.08 0.13 -0.04 1.80 1.72 2cc1A1 ARG 79 HG2 -0.02 0.01 -0.06 -0.04 1.67 1.57 2cc1A1 ARG 79 HG3 -0.02 -0.05 -0.16 -0.04 1.67 1.40 2cc1A1 ARG 79 HD2 0.14 -0.05 0.07 -0.04 3.22 3.34 2cc1A1 ARG 79 HD3 0.33 0.02 0.01 -0.04 3.22 3.53 2cc1A1 VAL 80 H -0.06 0.47 -0.22 -0.55 8.24 7.88 2cc1A1 VAL 80 HA 0.03 0.02 0.41 -0.75 4.13 3.83 2cc1A1 VAL 80 HB 0.07 0.14 0.16 -0.04 2.12 2.45 2cc1A1 VAL 80 HG13 0.08 -0.03 -0.22 -0.04 0.97 0.77 2cc1A1 VAL 80 HG23 0.02 0.05 -0.03 -0.04 0.95 0.95 2cc1A1 LEU 81 H 0.06 0.56 -0.01 -0.55 8.37 8.43 2cc1A1 LEU 81 HA 0.03 -0.09 0.52 -0.75 4.35 4.06 2cc1A1 LEU 81 HB2 -0.01 0.19 0.11 -0.04 1.64 1.89 2cc1A1 LEU 81 HB3 -0.05 -0.07 -0.00 -0.04 1.64 1.48 2cc1A1 LEU 81 HG 0.14 0.14 0.07 -0.04 1.64 1.94 2cc1A1 LEU 81 HD13 -0.19 0.02 -0.05 -0.04 0.93 0.67 2cc1A1 LEU 81 HD23 -0.11 -0.04 0.01 -0.04 0.89 0.70 2cc1A1 GLN 82 H 0.03 0.63 -0.19 -0.55 8.47 8.39 2cc1A1 GLN 82 HA 0.09 -0.02 0.49 -0.75 4.36 4.17 2cc1A1 GLN 82 HB2 0.11 0.07 0.18 -0.04 2.15 2.47 2cc1A1 GLN 82 HB3 0.14 -0.03 -0.06 -0.04 2.02 2.03 2cc1A1 GLN 82 HG2 0.17 -0.04 0.11 -0.04 2.40 2.59 2cc1A1 GLN 82 HG3 0.14 0.01 0.02 -0.04 2.39 2.52 2cc1A1 GLN 82 HE21 0.06 -0.07 -0.00 -0.04 6.97 6.92 2cc1A1 GLN 82 HE22 0.11 0.56 0.12 -0.04 7.69 8.44 2cc1A1 MET 83 H 0.07 0.61 -0.10 -0.55 8.47 8.51 2cc1A1 MET 83 HA 0.13 0.04 0.48 -0.75 4.52 4.41 2cc1A1 MET 83 HB2 0.05 0.08 0.11 -0.04 2.15 2.35 2cc1A1 MET 83 HB3 0.06 -0.14 0.01 -0.04 2.03 1.92 2cc1A1 MET 83 HG2 0.04 -0.04 0.02 -0.04 2.63 2.61 2cc1A1 MET 83 HG3 0.05 0.24 0.11 -0.04 2.56 2.92 2cc1A1 MET 83 HE3 0.04 -0.00 -0.09 -0.04 2.10 2.00 2cc1A1 ALA 84 H 0.06 0.61 -0.07 -0.55 8.40 8.45 2cc1A1 ALA 84 HA 0.05 0.32 0.63 -0.75 4.34 4.58 2cc1A1 ALA 84 HB3 0.04 -0.02 0.06 -0.04 1.41 1.44 2cc1A1 GLU 85 H 0.02 0.51 -0.19 -0.55 8.60 8.39 2cc1A1 GLU 85 HA -0.08 -0.04 0.45 -0.75 4.29 3.86 2cc1A1 GLU 85 HB2 -0.12 0.32 0.27 -0.04 2.09 2.52 2cc1A1 GLU 85 HB3 -0.34 -0.05 0.06 -0.04 1.99 1.61 2cc1A1 GLU 85 HG2 -0.09 -0.10 0.11 -0.04 2.34 2.21 2cc1A1 GLU 85 HG3 -0.04 0.30 0.14 -0.04 2.34 2.70 2cc1A1 HIS 86 H 0.11 0.28 -0.20 -0.55 8.41 8.06 2cc1A1 HIS 86 HA 0.01 0.09 0.57 -0.75 4.63 4.55 2cc1A1 HIS 86 HB2 0.01 0.03 0.09 -0.04 3.26 3.36 2cc1A1 HIS 86 HB3 0.01 -0.03 0.14 -0.04 3.20 3.28 2cc1A1 HIS 86 HD2 0.01 -0.02 0.02 -0.04 6.97 6.93 2cc1A1 HIS 86 HE1 0.01 0.02 0.04 -0.04 7.75 7.78 2cc1A1 GLY 87 H 0.05 0.31 -0.40 -0.55 8.43 7.85 2cc1A1 GLY 87 HA2 0.04 0.05 0.30 -0.51 4.01 3.89 2cc1A1 GLY 87 HA3 0.04 0.02 0.34 -0.51 4.01 3.91 2cc1A1 GLU 88 H 0.08 0.35 -0.08 -0.55 8.60 8.41 2cc1A1 GLU 88 HA 0.04 0.05 0.49 -0.75 4.29 4.12 2cc1A1 GLU 88 HB2 0.04 -0.00 0.05 -0.04 2.09 2.14 2cc1A1 GLU 88 HB3 0.06 0.12 0.18 -0.04 1.99 2.31 2cc1A1 GLU 88 HG2 0.04 -0.02 -0.03 -0.04 2.34 2.28 2cc1A1 GLU 88 HG3 0.04 -0.00 -0.24 -0.04 2.34 2.09 2cc1A1 ILE 89 H 0.05 0.22 -0.16 -0.55 8.25 7.81 2cc1A1 ILE 89 HA 0.04 0.20 0.50 -0.75 4.18 4.17 2cc1A1 ILE 89 HB 0.04 -0.07 -0.01 -0.04 1.89 1.81 2cc1A1 ILE 89 HG12 0.05 -0.03 -0.33 -0.04 1.49 1.14 2cc1A1 ILE 89 HG13 0.05 -0.08 -0.62 -0.04 1.21 0.52 2cc1A1 ILE 89 HG23 0.04 0.02 -0.14 -0.04 0.93 0.81 2cc1A1 ILE 89 HD13 0.05 0.06 -0.14 -0.04 0.88 0.82 2cc1A1 SER 90 H 0.04 0.22 0.12 -0.55 8.46 8.29 2cc1A1 SER 90 HA 0.04 0.19 0.85 -0.75 4.49 4.82 2cc1A1 SER 90 HB2 0.03 0.19 -0.09 -0.04 3.95 4.04 2cc1A1 SER 90 HB3 0.03 0.00 0.09 -0.04 3.93 4.01 2cc1A1 LEU 91 H 0.06 0.27 0.12 -0.55 8.37 8.27 2cc1A1 LEU 91 HA 0.09 0.07 0.49 -0.75 4.35 4.24 2cc1A1 LEU 91 HB2 0.08 0.05 0.14 -0.04 1.64 1.87 2cc1A1 LEU 91 HB3 0.13 -0.00 -0.05 -0.04 1.64 1.68 2cc1A1 LEU 91 HG 0.31 -0.05 0.02 -0.04 1.64 1.88 2cc1A1 LEU 91 HD13 0.15 0.01 -0.10 -0.04 0.93 0.95 2cc1A1 LEU 91 HD23 0.07 0.03 0.01 -0.04 0.89 0.96 2cc1A1 ASP 92 H 0.05 0.09 -0.30 -0.55 8.40 7.69 2cc1A1 ASP 92 HA 0.04 0.08 0.78 -0.75 4.63 4.77 2cc1A1 ASP 92 HB2 0.03 0.04 0.10 -0.04 2.71 2.84 2cc1A1 ASP 92 HB3 0.04 0.01 0.01 -0.04 2.70 2.71 2cc1A1 ASN 93 H 0.04 0.28 -0.20 -0.55 8.53 8.10 2cc1A1 ASN 93 HA 0.03 0.03 0.57 -0.75 4.76 4.64 2cc1A1 ASN 93 HB2 0.04 0.16 0.19 -0.04 2.88 3.23 2cc1A1 ASN 93 HB3 0.04 0.08 -0.00 -0.04 2.79 2.86 2cc1A1 ASN 93 HD21 0.03 0.12 0.10 -0.04 7.03 7.24 2cc1A1 ASN 93 HD22 0.04 0.07 0.11 -0.04 7.74 7.91 2cc1A1 ARG 94 H 0.03 0.11 0.18 -0.55 8.46 8.23 2cc1A1 ARG 94 HA 0.03 0.25 0.82 -0.75 4.34 4.69 2cc1A1 ARG 94 HB2 0.04 -0.03 0.05 -0.04 1.90 1.93 2cc1A1 ARG 94 HB3 0.05 -0.02 -0.05 -0.04 1.80 1.74 2cc1A1 ARG 94 HG2 0.03 -0.00 -0.24 -0.04 1.67 1.41 2cc1A1 ARG 94 HG3 0.03 0.06 -0.04 -0.04 1.67 1.68 2cc1A1 ARG 94 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.16 2cc1A1 ARG 94 HD3 0.04 -0.02 -0.10 -0.04 3.22 3.10 2cc1A1 VAL 95 H 0.04 0.67 0.32 -0.55 8.24 8.71 2cc1A1 VAL 95 HA 0.08 0.16 0.87 -0.75 4.13 4.49 2cc1A1 VAL 95 HB 0.02 -0.06 -0.06 -0.04 2.12 1.99 2cc1A1 VAL 95 HG13 0.06 0.04 -0.08 -0.04 0.97 0.94 2cc1A1 VAL 95 HG23 0.04 0.02 -0.28 -0.04 0.95 0.68 2cc1A1 PHE 96 H 0.20 0.16 0.09 -0.55 8.34 8.23 2cc1A1 PHE 96 HA 0.00 0.23 0.75 -0.75 4.62 4.84 2cc1A1 PHE 96 HB2 0.00 0.00 -0.02 -0.04 3.15 3.10 2cc1A1 PHE 96 HB3 0.00 -0.03 0.08 -0.04 3.06 3.06 2cc1A1 PHE 96 HD2 -0.00 -0.07 -0.24 -0.04 7.28 6.93 2cc1A1 PHE 96 HE2 -0.00 0.07 -0.15 -0.04 7.38 7.25 2cc1A1 PHE 96 HZ -0.00 0.00 0.00 -0.04 7.32 7.28 2cc1A1 VAL 97 H -0.59 0.97 0.34 -0.55 8.24 8.41 2cc1A1 VAL 97 HA -0.18 0.08 0.75 -0.75 4.13 4.02 2cc1A1 VAL 97 HB -0.29 0.11 0.05 -0.04 2.12 1.94 2cc1A1 VAL 97 HG13 -0.12 -0.00 -0.25 -0.04 0.97 0.56 2cc1A1 VAL 97 HG23 -0.13 0.01 -0.14 -0.04 0.95 0.66 2cc1A1 ASP 98 H -0.10 0.27 0.03 -0.55 8.40 8.06 2cc1A1 ASP 98 HA -0.05 0.10 0.73 -0.75 4.63 4.65 2cc1A1 ASP 98 HB2 0.18 0.13 0.07 -0.04 2.71 3.04 2cc1A1 ASP 98 HB3 0.03 -0.05 0.13 -0.04 2.70 2.77 2cc1A1 ALA 99 H -0.03 0.23 0.18 -0.55 8.40 8.23 2cc1A1 ALA 99 HA -0.04 0.10 0.46 -0.75 4.34 4.10 2cc1A1 ALA 99 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 2cc1A1 ASP 100 H 0.01 0.02 -0.25 -0.55 8.40 7.64 2cc1A1 ASP 100 HA -0.00 0.15 0.42 -0.75 4.63 4.45 2cc1A1 ASP 100 HB2 0.01 -0.04 0.03 -0.04 2.71 2.68 2cc1A1 ASP 100 HB3 -0.00 0.06 0.04 -0.04 2.70 2.75 2cc1A1 ALA 101 H -0.01 0.08 -0.37 -0.55 8.40 7.56 2cc1A1 ALA 101 HA -0.03 0.12 0.51 -0.75 4.34 4.19 2cc1A1 ALA 101 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 2cc1A1 LEU 102 H -0.02 0.27 -0.62 -0.55 8.37 7.45 2cc1A1 LEU 102 HA -0.01 -0.08 0.39 -0.75 4.35 3.89 2cc1A1 LEU 102 HB2 -0.02 0.33 0.11 -0.04 1.64 2.02 2cc1A1 LEU 102 HB3 -0.01 -0.01 -0.17 -0.04 1.64 1.41 2cc1A1 LEU 102 HG -0.02 -0.07 -0.04 -0.04 1.64 1.47 2cc1A1 LEU 102 HD13 -0.04 -0.01 -0.26 -0.04 0.93 0.58 2cc1A1 LEU 102 HD23 -0.03 -0.00 0.03 -0.04 0.89 0.85 2cc1A1 VAL 103 H 0.01 0.18 0.20 -0.55 8.24 8.08 2cc1A1 VAL 103 HA 0.01 0.18 0.61 -0.75 4.13 4.18 2cc1A1 VAL 103 HB 0.03 0.11 -0.23 -0.04 2.12 1.98 2cc1A1 VAL 103 HG13 0.05 -0.02 -0.22 -0.04 0.97 0.74 2cc1A1 VAL 103 HG23 0.04 0.04 -0.11 -0.04 0.95 0.87 2cc1A1 PRO 104 HA 0.01 0.04 0.47 -0.51 4.44 4.45 2cc1A1 PRO 104 HB2 0.02 0.07 -0.01 -0.04 2.28 2.31 2cc1A1 PRO 104 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 2cc1A1 PRO 104 HG2 0.02 0.02 0.08 -0.04 2.03 2.12 2cc1A1 PRO 104 HG3 0.01 0.08 0.08 -0.04 2.03 2.17 2cc1A1 PRO 104 HD2 0.02 0.05 0.19 -0.04 3.68 3.90 2cc1A1 PRO 104 HD3 0.01 0.19 0.15 -0.04 3.65 3.96 2cc1A1 ASN 105 H 0.01 0.12 0.18 -0.55 8.53 8.29 2cc1A1 ASN 105 HA 0.00 0.05 0.41 -0.75 4.76 4.47 2cc1A1 ASN 105 HB2 0.02 0.19 0.07 -0.04 2.88 3.13 2cc1A1 ASN 105 HB3 0.01 0.10 0.35 -0.04 2.79 3.21 2cc1A1 ASN 105 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 2cc1A1 ASN 105 HD22 0.01 0.08 0.09 -0.04 7.74 7.87 2cc1A1 SER 106 H -0.00 0.15 -0.05 -0.55 8.46 8.01 2cc1A1 SER 106 HA -0.01 0.06 0.84 -0.75 4.49 4.62 2cc1A1 SER 106 HB2 -0.01 0.13 0.16 -0.04 3.95 4.20 2cc1A1 SER 106 HB3 -0.01 -0.16 0.16 -0.04 3.93 3.88 2cc1A1 PRO 107 HA -0.02 0.10 0.40 -0.51 4.44 4.42 2cc1A1 PRO 107 HB2 -0.02 0.10 0.02 -0.04 2.28 2.34 2cc1A1 PRO 107 HB3 -0.01 0.07 0.10 -0.04 2.02 2.14 2cc1A1 PRO 107 HG2 -0.02 -0.02 0.07 -0.04 2.03 2.02 2cc1A1 PRO 107 HG3 -0.01 0.18 0.06 -0.04 2.03 2.21 2cc1A1 PRO 107 HD2 -0.01 0.16 -0.10 -0.04 3.68 3.68 2cc1A1 PRO 107 HD3 -0.01 0.08 -0.15 -0.04 3.65 3.52 2cc1A1 VAL 108 H -0.03 0.08 -0.11 -0.55 8.24 7.63 2cc1A1 VAL 108 HA -0.03 0.23 0.63 -0.75 4.13 4.21 2cc1A1 VAL 108 HB -0.05 -0.09 0.00 -0.04 2.12 1.93 2cc1A1 VAL 108 HG13 -0.05 0.03 -0.10 -0.04 0.97 0.80 2cc1A1 VAL 108 HG23 -0.05 0.03 0.00 -0.04 0.95 0.89 2cc1A1 THR 109 H -0.04 -0.03 -0.13 -0.55 8.28 7.54 2cc1A1 THR 109 HA -0.06 0.16 0.46 -0.75 4.39 4.20 2cc1A1 THR 109 HB -0.05 0.09 -0.15 -0.04 4.32 4.17 2cc1A1 THR 109 HG23 -0.04 0.01 -0.14 -0.04 1.22 1.01 2cc1A1 GLU 110 H -0.03 0.44 -0.14 -0.55 8.60 8.32 2cc1A1 GLU 110 HA -0.04 0.00 0.41 -0.75 4.29 3.91 2cc1A1 GLU 110 HB2 -0.02 0.12 0.09 -0.04 2.09 2.24 2cc1A1 GLU 110 HB3 -0.02 0.01 -0.05 -0.04 1.99 1.90 2cc1A1 GLU 110 HG2 -0.02 -0.01 0.02 -0.04 2.34 2.29 2cc1A1 GLU 110 HG3 -0.02 -0.05 0.10 -0.04 2.34 2.33 2cc1A1 ALA 111 H -0.03 0.24 -0.36 -0.55 8.40 7.70 2cc1A1 ALA 111 HA -0.03 0.03 0.31 -0.75 4.34 3.90 2cc1A1 ALA 111 HB3 -0.03 0.04 0.10 -0.04 1.41 1.48 2cc1A1 ARG 112 H -0.05 0.33 -0.68 -0.55 8.46 7.50 2cc1A1 ARG 112 HA -0.05 0.20 0.82 -0.75 4.34 4.56 2cc1A1 ARG 112 HB2 -0.05 0.02 -0.11 -0.04 1.90 1.72 2cc1A1 ARG 112 HB3 -0.08 -0.05 -0.08 -0.04 1.80 1.55 2cc1A1 ARG 112 HG2 -0.05 -0.00 -0.18 -0.04 1.67 1.39 2cc1A1 ARG 112 HG3 -0.06 -0.07 0.03 -0.04 1.67 1.53 2cc1A1 ARG 112 HD2 -0.03 0.09 -0.11 -0.04 3.22 3.13 2cc1A1 ARG 112 HD3 -0.03 -0.06 -0.05 -0.04 3.22 3.04 2cc1A1 ALA 113 H -0.07 0.40 -0.16 -0.55 8.40 8.02 2cc1A1 ALA 113 HA -0.17 -0.01 0.34 -0.75 4.34 3.75 2cc1A1 ALA 113 HB3 -0.06 -0.03 0.09 -0.04 1.41 1.36 2cc1A1 GLY 114 H -0.38 0.76 0.40 -0.55 8.43 8.67 2cc1A1 GLY 114 HA2 -0.03 -0.11 0.43 -0.51 4.01 3.79 2cc1A1 GLY 114 HA3 -0.01 0.08 0.56 -0.51 4.01 4.14 2cc1A1 ALA 115 H -0.25 0.53 -0.26 -0.55 8.40 7.87 2cc1A1 ALA 115 HA 0.10 0.12 0.76 -0.75 4.34 4.57 2cc1A1 ALA 115 HB3 -0.02 0.00 0.08 -0.04 1.41 1.43 2cc1A1 GLU 116 H 0.02 0.18 0.19 -0.55 8.60 8.44 2cc1A1 GLU 116 HA -0.02 0.29 1.19 -0.75 4.29 5.00 2cc1A1 GLU 116 HB2 0.05 -0.03 -0.02 -0.04 2.09 2.06 2cc1A1 GLU 116 HB3 0.07 -0.01 -0.06 -0.04 1.99 1.95 2cc1A1 GLU 116 HG2 0.28 -0.01 -0.30 -0.04 2.34 2.27 2cc1A1 GLU 116 HG3 0.20 -0.05 -0.16 -0.04 2.34 2.29 2cc1A1 MET 117 H -0.02 0.51 0.32 -0.55 8.47 8.73 2cc1A1 MET 117 HA -0.02 0.14 0.70 -0.75 4.52 4.59 2cc1A1 MET 117 HB2 -0.04 -0.00 0.01 -0.04 2.15 2.07 2cc1A1 MET 117 HB3 -0.05 -0.04 0.04 -0.04 2.03 1.94 2cc1A1 MET 117 HG2 -0.05 0.06 -0.02 -0.04 2.63 2.58 2cc1A1 MET 117 HG3 -0.06 0.02 -0.39 -0.04 2.56 2.09 2cc1A1 MET 117 HE3 -0.07 -0.03 -0.23 -0.04 2.10 1.73 2cc1A1 THR 118 H -0.02 0.05 0.15 -0.55 8.28 7.91 2cc1A1 THR 118 HA 0.01 0.42 0.82 -0.75 4.39 4.89 2cc1A1 THR 118 HB 0.02 0.17 0.30 -0.04 4.32 4.77 2cc1A1 THR 118 HG23 0.01 0.04 -0.04 -0.04 1.22 1.20 2cc1A1 LEU 119 H 0.02 0.55 0.15 -0.55 8.37 8.55 2cc1A1 LEU 119 HA -0.00 0.03 0.49 -0.75 4.35 4.11 2cc1A1 LEU 119 HB2 0.04 0.12 0.18 -0.04 1.64 1.94 2cc1A1 LEU 119 HB3 0.05 -0.05 -0.03 -0.04 1.64 1.57 2cc1A1 LEU 119 HG 0.04 -0.02 -0.04 -0.04 1.64 1.57 2cc1A1 LEU 119 HD13 0.03 0.01 -0.13 -0.04 0.93 0.81 2cc1A1 LEU 119 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 2cc1A1 ALA 120 H 0.03 0.65 0.07 -0.55 8.40 8.60 2cc1A1 ALA 120 HA -0.01 0.06 0.36 -0.75 4.34 4.00 2cc1A1 ALA 120 HB3 0.16 -0.00 0.06 -0.04 1.41 1.58 2cc1A1 GLU 121 H -0.07 0.09 -0.23 -0.55 8.60 7.85 2cc1A1 GLU 121 HA -0.20 0.08 0.45 -0.75 4.29 3.88 2cc1A1 GLU 121 HB2 -0.06 0.05 0.13 -0.04 2.09 2.17 2cc1A1 GLU 121 HB3 -0.09 0.02 0.00 -0.04 1.99 1.89 2cc1A1 GLU 121 HG2 -0.07 0.07 0.04 -0.04 2.34 2.34 2cc1A1 GLU 121 HG3 -0.04 -0.05 0.07 -0.04 2.34 2.27 2cc1A1 LEU 122 H -0.10 0.46 -0.35 -0.55 8.37 7.83 2cc1A1 LEU 122 HA -0.10 -0.04 0.33 -0.75 4.35 3.79 2cc1A1 LEU 122 HB2 -0.05 0.13 0.10 -0.04 1.64 1.78 2cc1A1 LEU 122 HB3 -0.04 -0.01 -0.00 -0.04 1.64 1.54 2cc1A1 LEU 122 HG -0.04 0.14 -0.12 -0.04 1.64 1.58 2cc1A1 LEU 122 HD13 0.00 -0.00 -0.18 -0.04 0.93 0.71 2cc1A1 LEU 122 HD23 -0.04 -0.03 -0.08 -0.04 0.89 0.70 2cc1A1 CYS 123 H -0.23 0.55 -0.17 -0.55 8.50 8.10 2cc1A1 CYS 123 HA -0.15 -0.00 0.41 -0.75 4.58 4.08 2cc1A1 CYS 123 HB2 -0.71 0.14 0.18 -0.04 2.97 2.54 2cc1A1 CYS 123 HB3 -0.38 -0.01 -0.05 -0.04 2.97 2.49 2cc1A1 GLN 124 H -0.70 0.55 -0.05 -0.55 8.47 7.72 2cc1A1 GLN 124 HA -0.48 0.08 0.52 -0.75 4.36 3.72 2cc1A1 GLN 124 HB2 -0.36 0.03 0.03 -0.04 2.15 1.81 2cc1A1 GLN 124 HB3 -0.38 0.04 0.04 -0.04 2.02 1.68 2cc1A1 GLN 124 HG2 -2.00 -0.02 0.03 -0.04 2.40 0.37 2cc1A1 GLN 124 HG3 -1.07 0.36 0.15 -0.04 2.39 1.79 2cc1A1 GLN 124 HE21 -0.07 -0.01 -0.07 -0.04 6.97 6.78 2cc1A1 GLN 124 HE22 -0.28 -0.04 -0.26 -0.04 7.69 7.08 2cc1A1 ALA 125 H -0.21 0.66 -0.18 -0.55 8.40 8.12 2cc1A1 ALA 125 HA -0.10 0.04 0.57 -0.75 4.34 4.10 2cc1A1 ALA 125 HB3 -0.09 -0.01 0.09 -0.04 1.41 1.37 2cc1A1 ALA 126 H -0.13 0.69 -0.13 -0.55 8.40 8.29 2cc1A1 ALA 126 HA -0.07 -0.03 0.36 -0.75 4.34 3.84 2cc1A1 ALA 126 HB3 -0.10 0.01 0.04 -0.04 1.41 1.31 2cc1A1 LEU 127 H -0.12 0.58 -0.08 -0.55 8.37 8.20 2cc1A1 LEU 127 HA -0.04 0.05 0.53 -0.75 4.35 4.14 2cc1A1 LEU 127 HB2 -0.05 0.06 0.04 -0.04 1.64 1.65 2cc1A1 LEU 127 HB3 0.05 0.03 -0.10 -0.04 1.64 1.58 2cc1A1 LEU 127 HG -0.03 0.01 0.01 -0.04 1.64 1.58 2cc1A1 LEU 127 HD13 0.18 -0.01 -0.13 -0.04 0.93 0.92 2cc1A1 LEU 127 HD23 0.03 -0.01 -0.15 -0.04 0.89 0.72 2cc1A1 GLN 128 H -0.08 0.58 -0.06 -0.55 8.47 8.36 2cc1A1 GLN 128 HA -0.00 0.11 0.69 -0.75 4.36 4.40 2cc1A1 GLN 128 HB2 -0.07 0.15 0.15 -0.04 2.15 2.33 2cc1A1 GLN 128 HB3 -0.03 -0.02 0.04 -0.04 2.02 1.97 2cc1A1 GLN 128 HG2 0.01 0.07 -0.44 -0.04 2.40 2.00 2cc1A1 GLN 128 HG3 -0.02 -0.02 -0.08 -0.04 2.39 2.23 2cc1A1 GLN 128 HE21 -0.08 -0.12 0.04 -0.04 6.97 6.76 2cc1A1 GLN 128 HE22 0.04 0.33 0.15 -0.04 7.69 8.17 2cc1A1 ARG 129 H -0.05 0.37 0.01 -0.55 8.46 8.24 2cc1A1 ARG 129 HA -0.02 0.19 0.85 -0.75 4.34 4.61 2cc1A1 ARG 129 HB2 -0.04 -0.06 0.08 -0.04 1.90 1.85 2cc1A1 ARG 129 HB3 -0.02 -0.04 0.14 -0.04 1.80 1.83 2cc1A1 ARG 129 HG2 -0.02 0.21 -0.30 -0.04 1.67 1.51 2cc1A1 ARG 129 HG3 -0.04 -0.01 -0.15 -0.04 1.67 1.43 2cc1A1 ARG 129 HD2 -0.02 0.08 -0.03 -0.04 3.22 3.21 2cc1A1 ARG 129 HD3 -0.03 -0.08 -0.03 -0.04 3.22 3.04 2cc1A1 SER 130 H -0.04 0.14 -0.22 -0.55 8.46 7.80 2cc1A1 SER 130 HA -0.05 0.34 0.42 -0.75 4.49 4.45 2cc1A1 SER 130 HB2 -0.02 -0.04 -0.33 -0.04 3.95 3.53 2cc1A1 SER 130 HB3 -0.01 0.04 0.17 -0.04 3.93 4.09 2cc1A1 ASP 131 H -0.04 0.32 -0.17 -0.55 8.40 7.96 2cc1A1 ASP 131 HA -0.01 0.22 0.46 -0.75 4.63 4.54 2cc1A1 ASP 131 HB2 -0.04 0.13 -0.04 -0.04 2.71 2.72 2cc1A1 ASP 131 HB3 -0.04 -0.05 -0.15 -0.04 2.70 2.41 2cc1A1 ASN 132 H 0.01 0.68 0.47 -0.55 8.53 9.14 2cc1A1 ASN 132 HA 0.06 0.10 0.40 -0.75 4.76 4.56 2cc1A1 ASN 132 HB2 0.04 0.27 0.10 -0.04 2.88 3.24 2cc1A1 ASN 132 HB3 0.08 -0.15 -0.05 -0.04 2.79 2.63 2cc1A1 ASN 132 HD21 0.05 -0.07 0.07 -0.04 7.03 7.04 2cc1A1 ASN 132 HD22 0.04 0.44 0.08 -0.04 7.74 8.26 2cc1A1 THR 133 H 0.02 0.13 0.03 -0.55 8.28 7.92 2cc1A1 THR 133 HA 0.06 0.16 0.49 -0.75 4.39 4.35 2cc1A1 THR 133 HB -0.00 -0.11 0.01 -0.04 4.32 4.18 2cc1A1 THR 133 HG23 -0.00 0.07 -0.16 -0.04 1.22 1.08 2cc1A1 ALA 134 H 0.00 0.02 -0.37 -0.55 8.40 7.51 2cc1A1 ALA 134 HA -0.00 0.05 0.38 -0.75 4.34 4.02 2cc1A1 ALA 134 HB3 -0.04 0.08 0.03 -0.04 1.41 1.44 2cc1A1 ALA 135 H 0.04 0.38 -0.33 -0.55 8.40 7.94 2cc1A1 ALA 135 HA 0.04 0.03 0.42 -0.75 4.34 4.07 2cc1A1 ALA 135 HB3 0.10 0.06 0.08 -0.04 1.41 1.61 2cc1A1 ASN 136 H 0.16 0.45 -0.04 -0.55 8.53 8.56 2cc1A1 ASN 136 HA 0.44 -0.02 0.56 -0.75 4.76 4.99 2cc1A1 ASN 136 HB2 0.16 0.10 0.22 -0.04 2.88 3.32 2cc1A1 ASN 136 HB3 0.22 0.02 -0.01 -0.04 2.79 2.99 2cc1A1 ASN 136 HD21 0.18 0.33 0.08 -0.04 7.03 7.58 2cc1A1 ASN 136 HD22 0.11 0.08 0.02 -0.04 7.74 7.91 2cc1A1 LEU 137 H 0.11 0.56 -0.12 -0.55 8.37 8.37 2cc1A1 LEU 137 HA 0.12 0.04 0.56 -0.75 4.35 4.31 2cc1A1 LEU 137 HB2 0.04 0.15 0.14 -0.04 1.64 1.93 2cc1A1 LEU 137 HB3 0.05 -0.02 -0.07 -0.04 1.64 1.55 2cc1A1 LEU 137 HG 0.04 0.13 0.01 -0.04 1.64 1.78 2cc1A1 LEU 137 HD13 -0.01 -0.03 -0.14 -0.04 0.93 0.70 2cc1A1 LEU 137 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.87 2cc1A1 LEU 138 H 0.08 0.56 -0.14 -0.55 8.37 8.33 2cc1A1 LEU 138 HA 0.05 0.03 0.43 -0.75 4.35 4.11 2cc1A1 LEU 138 HB2 0.04 0.05 0.11 -0.04 1.64 1.80 2cc1A1 LEU 138 HB3 0.02 -0.03 -0.07 -0.04 1.64 1.52 2cc1A1 LEU 138 HG 0.01 0.22 0.01 -0.04 1.64 1.84 2cc1A1 LEU 138 HD13 -0.05 -0.05 -0.36 -0.04 0.93 0.43 2cc1A1 LEU 138 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.80 2cc1A1 LEU 139 H 0.14 0.65 -0.18 -0.55 8.37 8.42 2cc1A1 LEU 139 HA -0.01 0.02 0.40 -0.75 4.35 4.01 2cc1A1 LEU 139 HB2 0.12 0.11 0.20 -0.04 1.64 2.03 2cc1A1 LEU 139 HB3 -0.64 -0.12 -0.05 -0.04 1.64 0.79 2cc1A1 LEU 139 HG 0.10 0.13 -0.04 -0.04 1.64 1.79 2cc1A1 LEU 139 HD13 -0.40 -0.03 -0.09 -0.04 0.93 0.37 2cc1A1 LEU 139 HD23 -0.23 -0.04 -0.26 -0.04 0.89 0.32 2cc1A1 LYS 140 H 0.38 0.56 -0.12 -0.55 8.42 8.69 2cc1A1 LYS 140 HA 0.40 -0.02 0.51 -0.75 4.32 4.45 2cc1A1 LYS 140 HB2 0.17 0.15 0.15 -0.04 1.87 2.29 2cc1A1 LYS 140 HB3 0.13 -0.01 -0.05 -0.04 1.79 1.82 2cc1A1 LYS 140 HG2 0.08 -0.04 0.05 -0.04 1.46 1.50 2cc1A1 LYS 140 HG3 0.30 0.05 0.09 -0.04 1.46 1.86 2cc1A1 LYS 140 HD2 -0.06 -0.04 -0.02 -0.04 1.69 1.52 2cc1A1 LYS 140 HD3 0.07 0.00 0.02 -0.04 1.68 1.73 2cc1A1 LYS 140 HE2 -0.04 -0.02 0.00 -0.04 2.99 2.90 2cc1A1 LYS 140 HE3 -0.00 -0.04 0.00 -0.04 2.99 2.91 2cc1A1 THR 141 H 0.12 0.41 -0.26 -0.55 8.28 8.00 2cc1A1 THR 141 HA 0.07 0.06 0.63 -0.75 4.39 4.40 2cc1A1 THR 141 HB 0.06 0.11 0.14 -0.04 4.32 4.58 2cc1A1 THR 141 HG23 0.05 -0.02 -0.13 -0.04 1.22 1.08 2cc1A1 ILE 142 H 0.06 0.37 -0.09 -0.55 8.25 8.04 2cc1A1 ILE 142 HA 0.04 0.15 0.39 -0.75 4.18 4.00 2cc1A1 ILE 142 HB 0.01 -0.01 0.02 -0.04 1.89 1.87 2cc1A1 ILE 142 HG12 0.01 0.05 -0.03 -0.04 1.49 1.47 2cc1A1 ILE 142 HG13 -0.00 0.02 -0.31 -0.04 1.21 0.87 2cc1A1 ILE 142 HG23 0.01 0.04 -0.08 -0.04 0.93 0.86 2cc1A1 ILE 142 HD13 -0.02 -0.01 -0.19 -0.04 0.88 0.62 2cc1A1 GLY 143 H 0.07 0.26 -0.26 -0.55 8.43 7.95 2cc1A1 GLY 143 HA2 0.07 0.02 0.22 -0.51 4.01 3.81 2cc1A1 GLY 143 HA3 0.04 0.16 0.87 -0.51 4.01 4.57 2cc1A1 GLY 144 H -0.01 0.92 0.21 -0.55 8.43 9.00 2cc1A1 GLY 144 HA2 -0.62 -0.02 0.18 -0.51 4.01 3.04 2cc1A1 GLY 144 HA3 -0.11 0.10 0.33 -0.51 4.01 3.81 2cc1A1 PRO 145 HA -0.34 -0.00 0.38 -0.51 4.44 3.97 2cc1A1 PRO 145 HB2 -0.21 0.09 -0.11 -0.04 2.28 2.02 2cc1A1 PRO 145 HB3 -0.31 -0.13 -0.56 -0.04 2.02 0.98 2cc1A1 PRO 145 HG2 -0.57 0.12 -0.23 -0.04 2.03 1.31 2cc1A1 PRO 145 HG3 -0.99 0.11 -0.24 -0.04 2.03 0.88 2cc1A1 PRO 145 HD2 -0.37 0.17 0.13 -0.04 3.68 3.57 2cc1A1 PRO 145 HD3 -1.85 0.08 0.05 -0.04 3.65 1.89 2cc1A1 ALA 146 H -0.09 0.19 -0.10 -0.55 8.40 7.85 2cc1A1 ALA 146 HA -0.03 0.07 0.58 -0.75 4.34 4.20 2cc1A1 ALA 146 HB3 -0.00 0.04 0.06 -0.04 1.41 1.47 2cc1A1 ALA 147 H -0.04 0.36 -0.55 -0.55 8.40 7.62 2cc1A1 ALA 147 HA 0.03 0.05 0.47 -0.75 4.34 4.14 2cc1A1 ALA 147 HB3 0.01 0.05 -0.16 -0.04 1.41 1.27 2cc1A1 VAL 148 H -0.02 0.31 -0.30 -0.55 8.24 7.69 2cc1A1 VAL 148 HA 0.16 0.08 0.46 -0.75 4.13 4.08 2cc1A1 VAL 148 HB -0.03 0.13 0.12 -0.04 2.12 2.31 2cc1A1 VAL 148 HG13 0.20 -0.02 -0.20 -0.04 0.97 0.91 2cc1A1 VAL 148 HG23 0.06 0.02 -0.11 -0.04 0.95 0.87 2cc1A1 THR 149 H 0.03 0.47 -0.02 -0.55 8.28 8.21 2cc1A1 THR 149 HA 0.09 0.05 0.44 -0.75 4.39 4.21 2cc1A1 THR 149 HB 0.01 0.18 0.18 -0.04 4.32 4.66 2cc1A1 THR 149 HG23 0.02 0.05 0.01 -0.04 1.22 1.25 2cc1A1 ALA 150 H 0.05 0.49 -0.21 -0.55 8.40 8.18 2cc1A1 ALA 150 HA 0.01 0.02 0.33 -0.75 4.34 3.94 2cc1A1 ALA 150 HB3 0.03 0.02 0.06 -0.04 1.41 1.49 2cc1A1 PHE 151 H 0.19 0.48 -0.29 -0.55 8.34 8.16 2cc1A1 PHE 151 HA -0.05 0.03 0.49 -0.75 4.62 4.34 2cc1A1 PHE 151 HB2 -0.01 0.09 0.12 -0.04 3.15 3.31 2cc1A1 PHE 151 HB3 0.01 0.05 0.13 -0.04 3.06 3.20 2cc1A1 PHE 151 HD2 -0.22 -0.01 -0.13 -0.04 7.28 6.89 2cc1A1 PHE 151 HE2 -0.34 -0.00 -0.13 -0.04 7.38 6.86 2cc1A1 PHE 151 HZ -0.15 -0.01 -0.13 -0.04 7.32 6.99 2cc1A1 ALA 152 H 0.16 0.60 -0.16 -0.55 8.40 8.46 2cc1A1 ALA 152 HA -0.21 -0.09 0.40 -0.75 4.34 3.69 2cc1A1 ALA 152 HB3 0.20 0.02 0.07 -0.04 1.41 1.66 2cc1A1 ARG 153 H -0.03 0.53 -0.09 -0.55 8.46 8.32 2cc1A1 ARG 153 HA -0.06 0.09 0.40 -0.75 4.34 4.02 2cc1A1 ARG 153 HB2 -0.04 0.11 0.13 -0.04 1.90 2.06 2cc1A1 ARG 153 HB3 -0.04 -0.08 0.00 -0.04 1.80 1.64 2cc1A1 ARG 153 HG2 0.00 0.21 0.06 -0.04 1.67 1.90 2cc1A1 ARG 153 HG3 -0.01 -0.09 -0.02 -0.04 1.67 1.51 2cc1A1 ARG 153 HD2 -0.01 -0.07 -0.01 -0.04 3.22 3.08 2cc1A1 ARG 153 HD3 -0.01 0.21 0.03 -0.04 3.22 3.41 2cc1A1 SER 154 H -0.20 0.53 -0.23 -0.55 8.46 8.01 2cc1A1 SER 154 HA -0.13 -0.02 0.32 -0.75 4.49 3.90 2cc1A1 SER 154 HB2 -0.16 -0.07 0.09 -0.04 3.95 3.76 2cc1A1 SER 154 HB3 -0.15 0.02 0.11 -0.04 3.93 3.88 2cc1A1 VAL 155 H -0.39 0.37 -0.42 -0.55 8.24 7.25 2cc1A1 VAL 155 HA -0.22 0.19 0.88 -0.75 4.13 4.22 2cc1A1 VAL 155 HB -0.25 -0.08 0.15 -0.04 2.12 1.91 2cc1A1 VAL 155 HG13 -0.65 0.02 -0.09 -0.04 0.97 0.21 2cc1A1 VAL 155 HG23 -0.48 0.01 -0.01 -0.04 0.95 0.43 2cc1A1 GLY 156 H -0.13 0.57 -0.25 -0.55 8.43 8.07 2cc1A1 GLY 156 HA2 -0.06 0.01 0.26 -0.51 4.01 3.70 2cc1A1 GLY 156 HA3 -0.07 0.10 0.51 -0.51 4.01 4.05 2cc1A1 ASP 157 H -0.10 0.46 -0.19 -0.55 8.40 8.02 2cc1A1 ASP 157 HA 0.01 -0.00 0.72 -0.75 4.63 4.60 2cc1A1 ASP 157 HB2 0.05 0.04 0.05 -0.04 2.71 2.80 2cc1A1 ASP 157 HB3 -0.01 0.16 0.14 -0.04 2.70 2.95 2cc1A1 GLU 158 H 0.01 0.14 0.13 -0.55 8.60 8.33 2cc1A1 GLU 158 HA 0.00 0.28 0.70 -0.75 4.29 4.52 2cc1A1 GLU 158 HB2 0.00 -0.03 0.02 -0.04 2.09 2.04 2cc1A1 GLU 158 HB3 -0.00 0.01 0.10 -0.04 1.99 2.06 2cc1A1 GLU 158 HG2 -0.02 0.06 -0.29 -0.04 2.34 2.05 2cc1A1 GLU 158 HG3 -0.02 0.18 -0.30 -0.04 2.34 2.16 2cc1A1 ARG 159 H 0.05 -0.12 -0.17 -0.55 8.46 7.66 2cc1A1 ARG 159 HA 0.03 0.34 0.96 -0.75 4.34 4.91 2cc1A1 ARG 159 HB2 0.05 -0.20 -0.02 -0.04 1.90 1.69 2cc1A1 ARG 159 HB3 0.04 0.07 -0.14 -0.04 1.80 1.72 2cc1A1 ARG 159 HG2 0.02 -0.07 -0.39 -0.04 1.67 1.19 2cc1A1 ARG 159 HG3 0.03 -0.07 -0.08 -0.04 1.67 1.50 2cc1A1 ARG 159 HD2 0.02 0.02 -0.09 -0.04 3.22 3.13 2cc1A1 ARG 159 HD3 0.02 0.04 -0.08 -0.04 3.22 3.16 2cc1A1 THR 160 H 0.09 -0.11 -0.06 -0.55 8.28 7.65 2cc1A1 THR 160 HA 0.06 0.23 0.55 -0.75 4.39 4.48 2cc1A1 THR 160 HB 0.21 0.02 -0.00 -0.04 4.32 4.51 2cc1A1 THR 160 HG23 0.16 -0.01 -0.30 -0.04 1.22 1.03 2cc1A1 ARG 161 H 0.02 0.61 0.26 -0.55 8.46 8.81 2cc1A1 ARG 161 HA 0.02 0.09 0.58 -0.75 4.34 4.27 2cc1A1 ARG 161 HB2 -0.01 -0.05 0.01 -0.04 1.90 1.81 2cc1A1 ARG 161 HB3 0.01 0.14 -0.04 -0.04 1.80 1.87 2cc1A1 ARG 161 HG2 0.01 0.21 0.12 -0.04 1.67 1.96 2cc1A1 ARG 161 HG3 -0.01 -0.33 0.20 -0.04 1.67 1.49 2cc1A1 ARG 161 HD2 0.00 0.04 -0.05 -0.04 3.22 3.16 2cc1A1 ARG 161 HD3 -0.00 0.15 0.00 -0.04 3.22 3.32 2cc1A1 LEU 162 H -0.03 0.22 0.06 -0.55 8.37 8.08 2cc1A1 LEU 162 HA -0.13 0.05 0.83 -0.75 4.35 4.35 2cc1A1 LEU 162 HB2 -0.13 0.01 0.02 -0.04 1.64 1.49 2cc1A1 LEU 162 HB3 -0.19 0.08 0.13 -0.04 1.64 1.62 2cc1A1 LEU 162 HG -0.41 -0.01 0.04 -0.04 1.64 1.22 2cc1A1 LEU 162 HD13 -0.51 -0.01 0.05 -0.04 0.93 0.42 2cc1A1 LEU 162 HD23 -0.73 -0.01 -0.05 -0.04 0.89 0.05 2cc1A1 ASP 163 H -0.13 0.01 0.15 -0.55 8.40 7.89 2cc1A1 ASP 163 HA -0.07 0.23 0.86 -0.75 4.63 4.90 2cc1A1 ASP 163 HB2 -0.04 -0.05 0.05 -0.04 2.71 2.63 2cc1A1 ASP 163 HB3 -0.02 0.06 0.02 -0.04 2.70 2.72 2cc1A1 ARG 164 H -0.15 -0.02 0.15 -0.55 8.46 7.89 2cc1A1 ARG 164 HA 0.07 0.29 0.93 -0.75 4.34 4.87 2cc1A1 ARG 164 HB2 -0.01 -0.04 -0.05 -0.04 1.90 1.77 2cc1A1 ARG 164 HB3 0.10 -0.04 0.07 -0.04 1.80 1.89 2cc1A1 ARG 164 HG2 0.07 0.09 -0.11 -0.04 1.67 1.68 2cc1A1 ARG 164 HG3 0.01 -0.10 -0.38 -0.04 1.67 1.16 2cc1A1 ARG 164 HD2 0.05 -0.02 -0.14 -0.04 3.22 3.07 2cc1A1 ARG 164 HD3 0.03 0.05 -0.09 -0.04 3.22 3.17 2cc1A1 TRP 165 H 0.40 0.13 0.12 -0.55 7.97 8.07 2cc1A1 TRP 165 HA -0.07 0.21 0.82 -0.75 4.62 4.81 2cc1A1 TRP 165 HB2 -0.01 0.04 0.05 -0.04 3.23 3.27 2cc1A1 TRP 165 HB3 0.00 0.01 0.17 -0.04 3.23 3.38 2cc1A1 TRP 165 HD1 -0.02 -0.07 0.02 -0.04 7.22 7.11 2cc1A1 TRP 165 HE1 -0.01 0.05 -0.02 -0.04 10.20 10.18 2cc1A1 TRP 165 HE3 0.02 -0.05 0.09 -0.04 7.59 7.61 2cc1A1 TRP 165 HZ2 0.01 0.04 -0.04 -0.04 7.44 7.41 2cc1A1 TRP 165 HZ3 0.03 0.18 0.08 -0.04 7.13 7.37 2cc1A1 TRP 165 HH2 0.02 0.05 -0.16 -0.04 7.19 7.05 2cc1A1 GLU 166 H 0.28 0.16 0.13 -0.55 8.60 8.62 2cc1A1 GLU 166 HA 0.13 -0.01 0.60 -0.75 4.29 4.26 2cc1A1 GLU 166 HB2 0.19 0.03 0.10 -0.04 2.09 2.36 2cc1A1 GLU 166 HB3 0.13 0.06 0.05 -0.04 1.99 2.19 2cc1A1 GLU 166 HG2 0.26 -0.08 0.00 -0.04 2.34 2.49 2cc1A1 GLU 166 HG3 0.24 0.10 0.09 -0.04 2.34 2.73 2cc1A1 VAL 167 H 0.07 0.16 0.07 -0.55 8.24 7.99 2cc1A1 VAL 167 HA 0.09 -0.00 0.41 -0.75 4.13 3.88 2cc1A1 VAL 167 HB 0.06 0.04 0.17 -0.04 2.12 2.34 2cc1A1 VAL 167 HG13 0.06 0.02 0.01 -0.04 0.97 1.02 2cc1A1 VAL 167 HG23 0.04 0.03 0.00 -0.04 0.95 0.98 2cc1A1 GLU 168 H 0.09 0.21 -0.13 -0.55 8.60 8.22 2cc1A1 GLU 168 HA 0.05 0.09 0.38 -0.75 4.29 4.06 2cc1A1 GLU 168 HB2 0.09 0.01 0.08 -0.04 2.09 2.23 2cc1A1 GLU 168 HB3 0.06 0.01 -0.01 -0.04 1.99 2.00 2cc1A1 GLU 168 HG2 0.05 0.04 0.02 -0.04 2.34 2.41 2cc1A1 GLU 168 HG3 0.05 0.02 0.04 -0.04 2.34 2.41 2cc1A1 LEU 169 H 0.05 0.46 -0.21 -0.55 8.37 8.12 2cc1A1 LEU 169 HA -0.00 0.02 0.31 -0.75 4.35 3.93 2cc1A1 LEU 169 HB2 -0.10 -0.01 0.05 -0.04 1.64 1.54 2cc1A1 LEU 169 HB3 -0.10 0.01 -0.18 -0.04 1.64 1.33 2cc1A1 LEU 169 HG 0.05 -0.05 -0.23 -0.04 1.64 1.36 2cc1A1 LEU 169 HD13 0.08 0.02 -0.31 -0.04 0.93 0.68 2cc1A1 LEU 169 HD23 -0.30 -0.01 -0.32 -0.04 0.89 0.21 2cc1A1 ASN 170 H 0.05 0.37 -0.53 -0.55 8.53 7.88 2cc1A1 ASN 170 HA 0.06 0.08 0.60 -0.75 4.76 4.75 2cc1A1 ASN 170 HB2 0.06 0.15 0.10 -0.04 2.88 3.14 2cc1A1 ASN 170 HB3 0.06 -0.04 0.30 -0.04 2.79 3.07 2cc1A1 ASN 170 HD21 0.10 -0.07 0.03 -0.04 7.03 7.05 2cc1A1 ASN 170 HD22 0.07 0.26 0.14 -0.04 7.74 8.17 2cc1A1 SER 171 H 0.05 0.32 -0.34 -0.55 8.46 7.94 2cc1A1 SER 171 HA 0.10 0.03 0.37 -0.75 4.49 4.24 2cc1A1 SER 171 HB2 0.08 -0.03 0.09 -0.04 3.95 4.05 2cc1A1 SER 171 HB3 0.06 0.11 0.17 -0.04 3.93 4.22 2cc1A1 ALA 172 H 0.04 0.13 -0.13 -0.55 8.40 7.90 2cc1A1 ALA 172 HA 0.00 0.05 0.23 -0.75 4.34 3.87 2cc1A1 ALA 172 HB3 0.11 0.02 -0.16 -0.04 1.41 1.33 2cc1A1 ILE 173 H -0.02 -0.07 -0.31 -0.55 8.25 7.31 2cc1A1 ILE 173 HA -0.45 0.11 0.41 -0.75 4.18 3.50 2cc1A1 ILE 173 HB -0.05 -0.10 0.02 -0.04 1.89 1.72 2cc1A1 ILE 173 HG12 0.03 -0.10 -0.05 -0.04 1.49 1.33 2cc1A1 ILE 173 HG13 0.04 -0.01 -0.01 -0.04 1.21 1.19 2cc1A1 ILE 173 HG23 -0.03 0.05 -0.05 -0.04 0.93 0.86 2cc1A1 ILE 173 HD13 0.18 0.05 -0.07 -0.04 0.88 1.00 2cc1A1 PRO 174 HA -0.24 0.06 0.38 -0.51 4.44 4.12 2cc1A1 PRO 174 HB2 -0.15 -0.02 0.02 -0.04 2.28 2.09 2cc1A1 PRO 174 HB3 -0.28 0.07 0.08 -0.04 2.02 1.85 2cc1A1 PRO 174 HG2 -0.36 -0.03 0.08 -0.04 2.03 1.69 2cc1A1 PRO 174 HG3 -0.60 0.16 0.08 -0.04 2.03 1.63 2cc1A1 PRO 174 HD2 -0.43 0.01 0.21 -0.04 3.68 3.43 2cc1A1 PRO 174 HD3 -1.63 0.24 0.26 -0.04 3.65 2.48 2cc1A1 GLY 175 H -0.14 0.16 0.09 -0.55 8.43 8.00 2cc1A1 GLY 175 HA2 -0.08 -0.02 0.29 -0.51 4.01 3.70 2cc1A1 GLY 175 HA3 -0.06 0.09 0.43 -0.51 4.01 3.96 2cc1A1 ASP 176 H -0.09 0.53 -0.58 -0.55 8.40 7.70 2cc1A1 ASP 176 HA -0.03 0.08 0.48 -0.75 4.63 4.41 2cc1A1 ASP 176 HB2 -0.04 0.01 -0.06 -0.04 2.71 2.59 2cc1A1 ASP 176 HB3 -0.05 0.14 0.08 -0.04 2.70 2.83 2cc1A1 PRO 177 HA -0.03 0.11 0.26 -0.51 4.44 4.27 2cc1A1 PRO 177 HB2 -0.01 -0.01 -0.02 -0.04 2.28 2.20 2cc1A1 PRO 177 HB3 -0.02 0.05 0.04 -0.04 2.02 2.06 2cc1A1 PRO 177 HG2 -0.01 -0.04 -0.03 -0.04 2.03 1.91 2cc1A1 PRO 177 HG3 -0.01 0.05 0.05 -0.04 2.03 2.07 2cc1A1 PRO 177 HD2 -0.02 -0.01 0.19 -0.04 3.68 3.81 2cc1A1 PRO 177 HD3 -0.02 0.34 0.30 -0.04 3.65 4.22 2cc1A1 ARG 178 H -0.02 0.04 -0.44 -0.55 8.46 7.49 2cc1A1 ARG 178 HA -0.02 0.00 0.35 -0.75 4.34 3.93 2cc1A1 ARG 178 HB2 -0.01 0.02 0.01 -0.04 1.90 1.88 2cc1A1 ARG 178 HB3 -0.01 -0.08 -0.03 -0.04 1.80 1.63 2cc1A1 ARG 178 HG2 -0.01 0.02 -0.04 -0.04 1.67 1.61 2cc1A1 ARG 178 HG3 -0.01 0.01 -0.01 -0.04 1.67 1.62 2cc1A1 ARG 178 HD2 0.00 -0.04 -0.06 -0.04 3.22 3.09 2cc1A1 ARG 178 HD3 0.00 0.04 -0.03 -0.04 3.22 3.19 2cc1A1 ASP 179 H -0.03 0.12 0.16 -0.55 8.40 8.10 2cc1A1 ASP 179 HA -0.06 0.19 0.58 -0.75 4.63 4.59 2cc1A1 ASP 179 HB2 -0.02 0.24 0.12 -0.04 2.71 3.01 2cc1A1 ASP 179 HB3 -0.08 -0.04 0.27 -0.04 2.70 2.81 2cc1A1 THR 180 H -0.01 0.23 -0.06 -0.55 8.28 7.89 2cc1A1 THR 180 HA 0.03 0.05 0.96 -0.75 4.39 4.68 2cc1A1 THR 180 HB 0.02 0.02 -0.11 -0.04 4.32 4.21 2cc1A1 THR 180 HG23 -0.01 0.03 -0.46 -0.04 1.22 0.74 2cc1A1 SER 181 H 0.07 0.60 0.19 -0.55 8.46 8.78 2cc1A1 SER 181 HA 0.05 0.15 -0.07 -0.75 4.49 3.87 2cc1A1 SER 181 HB2 0.05 0.03 -0.03 -0.04 3.95 3.95 2cc1A1 SER 181 HB3 0.04 0.06 -0.05 -0.04 3.93 3.95 2cc1A1 THR 182 H 0.07 0.01 0.09 -0.55 8.28 7.90 2cc1A1 THR 182 HA 0.19 0.51 0.74 -0.75 4.39 5.08 2cc1A1 THR 182 HB 0.10 0.17 -0.03 -0.04 4.32 4.53 2cc1A1 THR 182 HG23 0.06 0.02 -0.51 -0.04 1.22 0.74 2cc1A1 PRO 183 HA -0.01 0.04 0.42 -0.51 4.44 4.38 2cc1A1 PRO 183 HB2 0.10 0.02 -0.12 -0.04 2.28 2.24 2cc1A1 PRO 183 HB3 0.01 0.05 -0.26 -0.04 2.02 1.77 2cc1A1 PRO 183 HG2 0.02 0.15 0.01 -0.04 2.03 2.16 2cc1A1 PRO 183 HG3 -0.21 0.02 -0.10 -0.04 2.03 1.69 2cc1A1 PRO 183 HD2 0.16 0.09 0.08 -0.04 3.68 3.97 2cc1A1 PRO 183 HD3 0.28 0.28 0.11 -0.04 3.65 4.28 2cc1A1 ALA 184 H 0.07 0.73 0.03 -0.55 8.40 8.68 2cc1A1 ALA 184 HA -0.26 0.07 0.34 -0.75 4.34 3.74 2cc1A1 ALA 184 HB3 0.03 0.01 0.03 -0.04 1.41 1.43 2cc1A1 ALA 185 H 0.02 0.12 -0.17 -0.55 8.40 7.82 2cc1A1 ALA 185 HA 0.01 0.12 0.43 -0.75 4.34 4.15 2cc1A1 ALA 185 HB3 0.05 -0.05 0.09 -0.04 1.41 1.46 2cc1A1 LEU 186 H 0.06 0.50 -0.04 -0.55 8.37 8.34 2cc1A1 LEU 186 HA 0.26 -0.00 0.56 -0.75 4.35 4.41 2cc1A1 LEU 186 HB2 0.01 0.21 0.06 -0.04 1.64 1.88 2cc1A1 LEU 186 HB3 -0.02 0.01 -0.16 -0.04 1.64 1.43 2cc1A1 LEU 186 HG 0.01 -0.06 -0.06 -0.04 1.64 1.50 2cc1A1 LEU 186 HD13 -0.11 0.01 -0.14 -0.04 0.93 0.64 2cc1A1 LEU 186 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 2cc1A1 ALA 187 H -0.04 0.50 -0.25 -0.55 8.40 8.05 2cc1A1 ALA 187 HA 0.04 0.00 0.51 -0.75 4.34 4.14 2cc1A1 ALA 187 HB3 -0.34 0.04 0.05 -0.04 1.41 1.12 2cc1A1 VAL 188 H -0.09 0.49 -0.10 -0.55 8.24 8.00 2cc1A1 VAL 188 HA -0.05 0.02 0.40 -0.75 4.13 3.75 2cc1A1 VAL 188 HB -0.08 -0.00 0.10 -0.04 2.12 2.09 2cc1A1 VAL 188 HG13 -0.01 0.09 -0.04 -0.04 0.97 0.97 2cc1A1 VAL 188 HG23 -0.04 0.03 -0.01 -0.04 0.95 0.89 2cc1A1 GLY 189 H 0.15 0.30 -0.24 -0.55 8.43 8.09 2cc1A1 GLY 189 HA2 -0.08 0.12 0.31 -0.51 4.01 3.85 2cc1A1 GLY 189 HA3 0.11 -0.00 0.26 -0.51 4.01 3.87 2cc1A1 TYR 190 H 0.47 0.62 -0.03 -0.55 8.29 8.80 2cc1A1 TYR 190 HA 0.18 -0.01 0.52 -0.75 4.56 4.50 2cc1A1 TYR 190 HB2 0.09 0.22 0.14 -0.04 3.06 3.47 2cc1A1 TYR 190 HB3 0.08 -0.02 -0.10 -0.04 2.98 2.90 2cc1A1 TYR 190 HD2 0.15 0.06 -0.03 -0.04 7.15 7.29 2cc1A1 TYR 190 HE2 -0.08 0.02 -0.01 -0.04 6.85 6.74 2cc1A1 ARG 191 H 0.14 0.75 -0.11 -0.55 8.46 8.69 2cc1A1 ARG 191 HA 0.08 -0.01 0.52 -0.75 4.34 4.17 2cc1A1 ARG 191 HB2 0.04 0.06 0.07 -0.04 1.90 2.04 2cc1A1 ARG 191 HB3 0.02 0.11 0.10 -0.04 1.80 1.98 2cc1A1 ARG 191 HG2 0.03 -0.06 -0.11 -0.04 1.67 1.49 2cc1A1 ARG 191 HG3 0.04 -0.04 -0.04 -0.04 1.67 1.59 2cc1A1 ARG 191 HD2 0.01 -0.02 -0.07 -0.04 3.22 3.10 2cc1A1 ARG 191 HD3 0.00 0.04 -0.10 -0.04 3.22 3.12 2cc1A1 ALA 192 H 0.01 0.83 -0.03 -0.55 8.40 8.66 2cc1A1 ALA 192 HA -0.02 -0.09 0.43 -0.75 4.34 3.90 2cc1A1 ALA 192 HB3 -0.08 0.05 0.14 -0.04 1.41 1.48 2cc1A1 ILE 193 H -0.00 0.61 -0.18 -0.55 8.25 8.12 2cc1A1 ILE 193 HA 0.02 -0.00 0.42 -0.75 4.18 3.86 2cc1A1 ILE 193 HB 0.01 -0.07 0.02 -0.04 1.89 1.81 2cc1A1 ILE 193 HG12 -0.09 0.18 0.17 -0.04 1.49 1.71 2cc1A1 ILE 193 HG13 -0.07 0.01 -0.17 -0.04 1.21 0.94 2cc1A1 ILE 193 HG23 0.12 0.03 -0.06 -0.04 0.93 0.97 2cc1A1 ILE 193 HD13 -0.34 -0.03 -0.19 -0.04 0.88 0.28 2cc1A1 LEU 194 H 0.04 0.43 -0.19 -0.55 8.37 8.10 2cc1A1 LEU 194 HA 0.05 0.18 0.85 -0.75 4.35 4.67 2cc1A1 LEU 194 HB2 0.11 0.16 0.09 -0.04 1.64 1.97 2cc1A1 LEU 194 HB3 0.14 -0.04 0.05 -0.04 1.64 1.74 2cc1A1 LEU 194 HG 0.06 -0.07 -0.18 -0.04 1.64 1.42 2cc1A1 LEU 194 HD13 0.24 -0.02 -0.03 -0.04 0.93 1.08 2cc1A1 LEU 194 HD23 0.11 0.01 -0.09 -0.04 0.89 0.87 2cc1A1 ALA 195 H 0.04 0.40 0.03 -0.55 8.40 8.32 2cc1A1 ALA 195 HA 0.05 0.11 0.75 -0.75 4.34 4.50 2cc1A1 ALA 195 HB3 0.04 -0.02 -0.02 -0.04 1.41 1.38 2cc1A1 GLY 196 H 0.02 0.15 -0.05 -0.55 8.43 8.00 2cc1A1 GLY 196 HA2 0.00 0.17 0.86 -0.51 4.01 4.53 2cc1A1 GLY 196 HA3 -0.00 -0.10 0.39 -0.51 4.01 3.79 2cc1A1 ASP 197 H -0.02 0.09 0.16 -0.55 8.40 8.09 2cc1A1 ASP 197 HA -0.01 0.29 0.58 -0.75 4.63 4.74 2cc1A1 ASP 197 HB2 -0.02 -0.01 0.04 -0.04 2.71 2.67 2cc1A1 ASP 197 HB3 -0.01 0.01 0.11 -0.04 2.70 2.77 2cc1A1 ALA 198 H -0.02 0.24 -0.07 -0.55 8.40 8.01 2cc1A1 ALA 198 HA -0.03 0.07 0.50 -0.75 4.34 4.13 2cc1A1 ALA 198 HB3 0.03 -0.01 -0.11 -0.04 1.41 1.28 2cc1A1 LEU 199 H 0.01 0.19 -0.21 -0.55 8.37 7.82 2cc1A1 LEU 199 HA 0.02 0.12 0.75 -0.75 4.35 4.49 2cc1A1 LEU 199 HB2 -0.01 0.06 -0.09 -0.04 1.64 1.55 2cc1A1 LEU 199 HB3 -0.03 -0.10 -0.10 -0.04 1.64 1.37 2cc1A1 LEU 199 HG 0.04 -0.06 -0.24 -0.04 1.64 1.35 2cc1A1 LEU 199 HD13 -0.03 0.03 -0.10 -0.04 0.93 0.80 2cc1A1 LEU 199 HD23 0.02 0.07 -0.12 -0.04 0.89 0.82 2cc1A1 SER 200 H -0.03 0.07 0.10 -0.55 8.46 8.05 2cc1A1 SER 200 HA -0.02 0.18 0.55 -0.75 4.49 4.44 2cc1A1 SER 200 HB2 -0.04 0.04 0.15 -0.04 3.95 4.06 2cc1A1 SER 200 HB3 -0.05 0.06 0.13 -0.04 3.93 4.03 2cc1A1 PRO 201 HA -0.02 0.15 0.27 -0.51 4.44 4.33 2cc1A1 PRO 201 HB2 -0.03 -0.00 0.07 -0.04 2.28 2.28 2cc1A1 PRO 201 HB3 -0.02 0.06 0.06 -0.04 2.02 2.08 2cc1A1 PRO 201 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 2cc1A1 PRO 201 HG3 -0.01 0.13 0.09 -0.04 2.03 2.19 2cc1A1 PRO 201 HD2 -0.03 0.06 0.19 -0.04 3.68 3.87 2cc1A1 PRO 201 HD3 -0.02 0.14 0.25 -0.04 3.65 3.99 2cc1A1 PRO 202 HA -0.06 0.11 0.63 -0.51 4.44 4.61 2cc1A1 PRO 202 HB2 -0.06 0.01 -0.02 -0.04 2.28 2.17 2cc1A1 PRO 202 HB3 -0.06 0.04 0.07 -0.04 2.02 2.03 2cc1A1 PRO 202 HG2 -0.04 0.06 0.04 -0.04 2.03 2.04 2cc1A1 PRO 202 HG3 -0.04 0.07 0.04 -0.04 2.03 2.06 2cc1A1 PRO 202 HD2 -0.05 0.04 -0.10 -0.04 3.68 3.53 2cc1A1 PRO 202 HD3 -0.03 0.15 0.10 -0.04 3.65 3.82 2cc1A1 GLN 203 H -0.07 0.23 -0.18 -0.55 8.47 7.90 2cc1A1 GLN 203 HA -0.16 0.02 0.63 -0.75 4.36 4.09 2cc1A1 GLN 203 HB2 -0.07 0.10 0.07 -0.04 2.15 2.20 2cc1A1 GLN 203 HB3 -0.10 -0.01 0.02 -0.04 2.02 1.88 2cc1A1 GLN 203 HG2 -0.08 -0.01 0.03 -0.04 2.40 2.31 2cc1A1 GLN 203 HG3 -0.08 0.06 0.04 -0.04 2.39 2.37 2cc1A1 GLN 203 HE21 -0.10 0.01 -0.11 -0.04 6.97 6.74 2cc1A1 GLN 203 HE22 -0.08 -0.03 -0.15 -0.04 7.69 7.39 2cc1A1 ARG 204 H -0.06 0.46 -0.28 -0.55 8.46 8.03 2cc1A1 ARG 204 HA -0.06 0.07 0.52 -0.75 4.34 4.12 2cc1A1 ARG 204 HB2 -0.02 0.03 -0.07 -0.04 1.90 1.80 2cc1A1 ARG 204 HB3 -0.03 0.15 0.05 -0.04 1.80 1.92 2cc1A1 ARG 204 HG2 0.01 -0.03 -0.13 -0.04 1.67 1.47 2cc1A1 ARG 204 HG3 0.00 0.31 -0.02 -0.04 1.67 1.93 2cc1A1 ARG 204 HD2 0.02 -0.18 -0.72 -0.04 3.22 2.30 2cc1A1 ARG 204 HD3 0.00 0.20 -0.15 -0.04 3.22 3.24 2cc1A1 GLY 205 H -0.08 0.35 -0.24 -0.55 8.43 7.91 2cc1A1 GLY 205 HA2 -0.07 0.06 0.45 -0.51 4.01 3.94 2cc1A1 GLY 205 HA3 -0.09 0.06 0.33 -0.51 4.01 3.80 2cc1A1 LEU 206 H -0.21 0.38 -0.14 -0.55 8.37 7.86 2cc1A1 LEU 206 HA -0.36 0.01 0.50 -0.75 4.35 3.75 2cc1A1 LEU 206 HB2 -0.35 0.02 0.13 -0.04 1.64 1.40 2cc1A1 LEU 206 HB3 -0.48 0.15 0.15 -0.04 1.64 1.41 2cc1A1 LEU 206 HG -1.94 -0.02 -0.17 -0.04 1.64 -0.53 2cc1A1 LEU 206 HD13 -0.42 -0.01 0.02 -0.04 0.93 0.48 2cc1A1 LEU 206 HD23 -0.50 -0.01 -0.00 -0.04 0.89 0.34 2cc1A1 LEU 207 H -0.26 0.48 -0.23 -0.55 8.37 7.82 2cc1A1 LEU 207 HA -0.13 -0.06 0.38 -0.75 4.35 3.78 2cc1A1 LEU 207 HB2 -0.12 0.09 0.16 -0.04 1.64 1.73 2cc1A1 LEU 207 HB3 -0.04 0.19 0.12 -0.04 1.64 1.87 2cc1A1 LEU 207 HG -0.00 -0.03 -0.06 -0.04 1.64 1.52 2cc1A1 LEU 207 HD13 0.00 0.04 -0.12 -0.04 0.93 0.81 2cc1A1 LEU 207 HD23 0.16 -0.03 -0.05 -0.04 0.89 0.93 2cc1A1 GLU 208 H -0.06 0.67 -0.08 -0.55 8.60 8.59 2cc1A1 GLU 208 HA 0.08 -0.04 0.50 -0.75 4.29 4.08 2cc1A1 GLU 208 HB2 0.03 0.17 0.18 -0.04 2.09 2.43 2cc1A1 GLU 208 HB3 -0.04 0.11 0.17 -0.04 1.99 2.18 2cc1A1 GLU 208 HG2 -0.06 -0.07 -0.11 -0.04 2.34 2.06 2cc1A1 GLU 208 HG3 0.20 -0.04 0.07 -0.04 2.34 2.53 2cc1A1 ASP 209 H -0.10 0.60 -0.06 -0.55 8.40 8.30 2cc1A1 ASP 209 HA -0.02 0.02 0.54 -0.75 4.63 4.41 2cc1A1 ASP 209 HB2 -0.15 0.09 0.18 -0.04 2.71 2.79 2cc1A1 ASP 209 HB3 0.02 -0.06 -0.03 -0.04 2.70 2.59 2cc1A1 TRP 210 H 0.03 0.68 -0.05 -0.55 7.97 8.09 2cc1A1 TRP 210 HA -0.00 -0.02 0.55 -0.75 4.62 4.40 2cc1A1 TRP 210 HB2 -0.00 0.16 0.17 -0.04 3.23 3.52 2cc1A1 TRP 210 HB3 -0.01 -0.09 -0.05 -0.04 3.23 3.04 2cc1A1 TRP 210 HD1 -0.01 0.00 -0.05 -0.04 7.22 7.12 2cc1A1 TRP 210 HE1 -0.01 -0.04 -0.03 -0.04 10.20 10.08 2cc1A1 TRP 210 HE3 -0.02 0.03 -0.09 -0.04 7.59 7.47 2cc1A1 TRP 210 HZ2 -0.01 -0.06 -0.02 -0.04 7.44 7.32 2cc1A1 TRP 210 HZ3 -0.02 -0.00 -0.04 -0.04 7.13 7.03 2cc1A1 TRP 210 HH2 -0.01 -0.08 -0.01 -0.04 7.19 7.05 2cc1A1 MET 211 H 0.19 0.61 -0.10 -0.55 8.47 8.63 2cc1A1 MET 211 HA 0.13 0.06 0.50 -0.75 4.52 4.46 2cc1A1 MET 211 HB2 0.15 0.11 0.12 -0.04 2.15 2.49 2cc1A1 MET 211 HB3 0.15 -0.14 -0.01 -0.04 2.03 1.99 2cc1A1 MET 211 HG2 0.15 -0.06 -0.07 -0.04 2.63 2.61 2cc1A1 MET 211 HG3 0.18 0.26 0.03 -0.04 2.56 2.98 2cc1A1 MET 211 HE3 0.30 0.03 -0.30 -0.04 2.10 2.09 2cc1A1 ARG 212 H 0.09 0.52 -0.01 -0.55 8.46 8.51 2cc1A1 ARG 212 HA 0.09 0.33 0.85 -0.75 4.34 4.85 2cc1A1 ARG 212 HB2 -0.01 -0.02 0.16 -0.04 1.90 1.98 2cc1A1 ARG 212 HB3 0.01 0.05 0.25 -0.04 1.80 2.07 2cc1A1 ARG 212 HG2 -0.00 -0.02 -0.07 -0.04 1.67 1.54 2cc1A1 ARG 212 HG3 0.02 -0.01 0.16 -0.04 1.67 1.80 2cc1A1 ARG 212 HD2 -0.08 -0.04 -0.01 -0.04 3.22 3.05 2cc1A1 ARG 212 HD3 -0.16 -0.04 -0.05 -0.04 3.22 2.93 2cc1A1 ALA 213 H 0.09 0.33 -0.36 -0.55 8.40 7.92 2cc1A1 ALA 213 HA 0.04 0.06 0.43 -0.75 4.34 4.11 2cc1A1 ALA 213 HB3 0.06 -0.01 0.12 -0.04 1.41 1.54 2cc1A1 ASN 214 H 0.06 0.31 -0.68 -0.55 8.53 7.68 2cc1A1 ASN 214 HA 0.02 -0.02 0.61 -0.75 4.76 4.62 2cc1A1 ASN 214 HB2 0.02 0.01 0.34 -0.04 2.88 3.21 2cc1A1 ASN 214 HB3 0.06 0.16 0.26 -0.04 2.79 3.22 2cc1A1 ASN 214 HD21 0.07 -0.28 0.08 -0.04 7.03 6.85 2cc1A1 ASN 214 HD22 0.08 0.72 0.35 -0.04 7.74 8.85 2cc1A1 GLN 215 H 0.01 0.65 0.37 -0.55 8.47 8.95 2cc1A1 GLN 215 HA 0.01 0.20 0.83 -0.75 4.36 4.65 2cc1A1 GLN 215 HB2 -0.00 0.04 0.18 -0.04 2.15 2.33 2cc1A1 GLN 215 HB3 0.00 -0.07 0.25 -0.04 2.02 2.16 2cc1A1 GLN 215 HG2 0.00 0.12 -0.02 -0.04 2.40 2.46 2cc1A1 GLN 215 HG3 -0.00 -0.10 0.03 -0.04 2.39 2.28 2cc1A1 GLN 215 HE21 0.01 -0.02 0.03 -0.04 6.97 6.94 2cc1A1 GLN 215 HE22 0.00 -0.05 0.06 -0.04 7.69 7.66 2cc1A1 THR 216 H 0.02 0.04 -0.12 -0.55 8.28 7.68 2cc1A1 THR 216 HA 0.00 0.25 0.92 -0.75 4.39 4.81 2cc1A1 THR 216 HB -0.00 -0.04 0.04 -0.04 4.32 4.29 2cc1A1 THR 216 HG23 -0.00 0.04 -0.20 -0.04 1.22 1.01 2cc1A1 SER 217 H 0.02 0.11 -0.03 -0.55 8.46 8.01 2cc1A1 SER 217 HA 0.01 -0.07 0.20 -0.75 4.49 3.88 2cc1A1 SER 217 HB2 0.04 0.14 0.05 -0.04 3.95 4.15 2cc1A1 SER 217 HB3 0.03 0.11 0.04 -0.04 3.93 4.07 2cc1A1 SER 220 H -0.01 0.08 0.15 -0.55 8.46 8.14 2cc1A1 SER 220 HA -0.01 0.23 0.78 -0.75 4.49 4.74 2cc1A1 SER 220 HB2 -0.02 -0.02 0.08 -0.04 3.95 3.95 2cc1A1 SER 220 HB3 -0.02 -0.02 -0.13 -0.04 3.93 3.71 2cc1A1 MET 221 H -0.01 0.07 -0.05 -0.55 8.47 7.93 2cc1A1 MET 221 HA -0.04 0.15 0.23 -0.75 4.52 4.10 2cc1A1 MET 221 HB2 -0.04 0.08 -0.10 -0.04 2.15 2.05 2cc1A1 MET 221 HB3 -0.03 0.01 -0.10 -0.04 2.03 1.87 2cc1A1 MET 221 HG2 0.00 -0.14 -0.11 -0.04 2.63 2.34 2cc1A1 MET 221 HG3 0.02 0.07 -0.30 -0.04 2.56 2.31 2cc1A1 MET 221 HE3 -0.04 -0.03 -0.33 -0.04 2.10 1.66 2cc1A1 ARG 222 H 0.01 0.02 -0.56 -0.55 8.46 7.37 2cc1A1 ARG 222 HA 0.03 0.10 0.08 -0.75 4.34 3.80 2cc1A1 ARG 222 HB2 0.04 -0.13 -0.08 -0.04 1.90 1.69 2cc1A1 ARG 222 HB3 0.03 0.10 -0.14 -0.04 1.80 1.74 2cc1A1 ARG 222 HG2 0.05 0.05 -0.06 -0.04 1.67 1.66 2cc1A1 ARG 222 HG3 0.07 0.06 -0.04 -0.04 1.67 1.73 2cc1A1 ARG 222 HD2 0.10 0.01 0.03 -0.04 3.22 3.32 2cc1A1 ARG 222 HD3 0.09 -0.10 -0.07 -0.04 3.22 3.09 2cc1A1 ALA 223 H -0.01 0.14 -0.55 -0.55 8.40 7.44 2cc1A1 ALA 223 HA -0.01 0.10 0.34 -0.75 4.34 4.02 2cc1A1 ALA 223 HB3 -0.01 0.01 0.01 -0.04 1.41 1.37 2cc1A1 GLY 224 H -0.05 0.37 -0.37 -0.55 8.43 7.83 2cc1A1 GLY 224 HA2 -0.06 0.11 0.71 -0.51 4.01 4.26 2cc1A1 GLY 224 HA3 -0.08 0.15 0.39 -0.51 4.01 3.96 2cc1A1 LEU 225 H -0.07 0.36 -0.44 -0.55 8.37 7.68 2cc1A1 LEU 225 HA -0.33 0.13 0.74 -0.75 4.35 4.14 2cc1A1 LEU 225 HB2 -0.04 0.09 -0.02 -0.04 1.64 1.64 2cc1A1 LEU 225 HB3 -0.04 0.12 -0.17 -0.04 1.64 1.51 2cc1A1 LEU 225 HG -0.29 -0.03 -0.13 -0.04 1.64 1.15 2cc1A1 LEU 225 HD13 -0.41 -0.01 -0.19 -0.04 0.93 0.28 2cc1A1 LEU 225 HD23 0.06 -0.01 -0.32 -0.04 0.89 0.58 2cc1A1 PRO 226 HA -0.01 0.08 0.47 -0.51 4.44 4.47 2cc1A1 PRO 226 HB2 0.19 0.10 -0.01 -0.04 2.28 2.52 2cc1A1 PRO 226 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 2cc1A1 PRO 226 HG2 -0.22 0.00 0.02 -0.04 2.03 1.80 2cc1A1 PRO 226 HG3 -0.20 0.06 0.03 -0.04 2.03 1.87 2cc1A1 PRO 226 HD2 -1.47 0.04 0.10 -0.04 3.68 2.31 2cc1A1 PRO 226 HD3 -0.64 0.18 0.18 -0.04 3.65 3.34 2cc1A1 GLU 227 H 0.09 0.06 0.15 -0.55 8.60 8.35 2cc1A1 GLU 227 HA 0.12 0.10 0.48 -0.75 4.29 4.24 2cc1A1 GLU 227 HB2 0.08 -0.03 0.12 -0.04 2.09 2.23 2cc1A1 GLU 227 HB3 0.08 0.02 -0.05 -0.04 1.99 1.99 2cc1A1 GLU 227 HG2 0.05 0.05 0.07 -0.04 2.34 2.47 2cc1A1 GLU 227 HG3 0.05 -0.00 0.08 -0.04 2.34 2.42 2cc1A1 GLY 228 H 0.11 0.16 0.13 -0.55 8.43 8.28 2cc1A1 GLY 228 HA2 0.04 -0.02 0.38 -0.51 4.01 3.90 2cc1A1 GLY 228 HA3 0.04 0.12 0.82 -0.51 4.01 4.48 2cc1A1 TRP 229 H 0.48 0.33 -0.38 -0.55 7.97 7.85 2cc1A1 TRP 229 HA 0.07 0.28 0.62 -0.75 4.62 4.83 2cc1A1 TRP 229 HB2 0.03 0.19 -0.01 -0.04 3.23 3.40 2cc1A1 TRP 229 HB3 0.05 -0.04 -0.08 -0.04 3.23 3.12 2cc1A1 TRP 229 HD1 0.02 0.16 -0.32 -0.04 7.22 7.04 2cc1A1 TRP 229 HE1 0.01 -0.03 -0.04 -0.04 10.20 10.10 2cc1A1 TRP 229 HE3 0.03 0.04 -0.37 -0.04 7.59 7.24 2cc1A1 TRP 229 HZ2 0.00 -0.01 -0.06 -0.04 7.44 7.34 2cc1A1 TRP 229 HZ3 -0.03 0.02 -0.37 -0.04 7.13 6.71 2cc1A1 TRP 229 HH2 -0.01 -0.03 -0.16 -0.04 7.19 6.95 2cc1A1 THR 230 H 0.30 0.49 0.34 -0.55 8.28 8.86 2cc1A1 THR 230 HA 0.19 0.15 0.61 -0.75 4.39 4.59 2cc1A1 THR 230 HB 0.08 0.05 -0.12 -0.04 4.32 4.29 2cc1A1 THR 230 HG23 0.05 0.01 -0.08 -0.04 1.22 1.15 2cc1A1 THR 231 H 0.17 0.33 0.23 -0.55 8.28 8.46 2cc1A1 THR 231 HA 0.34 0.32 1.09 -0.75 4.39 5.39 2cc1A1 THR 231 HB 0.13 -0.01 -0.15 -0.04 4.32 4.26 2cc1A1 THR 231 HG23 0.14 -0.03 -0.36 -0.04 1.22 0.92 2cc1A1 ALA 232 H 0.39 0.61 0.25 -0.55 8.40 9.11 2cc1A1 ALA 232 HA 0.17 0.18 0.32 -0.75 4.34 4.26 2cc1A1 ALA 232 HB3 0.28 0.00 0.18 -0.04 1.41 1.84 2cc1A1 ASP 233 H 0.13 0.46 0.04 -0.55 8.40 8.49 2cc1A1 ASP 233 HA 0.14 0.24 1.05 -0.75 4.63 5.31 2cc1A1 ASP 233 HB2 0.02 0.00 -0.28 -0.04 2.71 2.41 2cc1A1 ASP 233 HB3 0.08 0.01 -0.49 -0.04 2.70 2.26 2cc1A1 LYS 234 H 0.01 0.74 0.41 -0.55 8.42 9.03 2cc1A1 LYS 234 HA 0.04 0.22 0.92 -0.75 4.32 4.75 2cc1A1 LYS 234 HB2 0.18 0.01 0.06 -0.04 1.87 2.08 2cc1A1 LYS 234 HB3 0.14 -0.06 0.19 -0.04 1.79 2.02 2cc1A1 LYS 234 HG2 0.01 -0.14 -0.01 -0.04 1.46 1.28 2cc1A1 LYS 234 HG3 -0.01 0.18 -0.24 -0.04 1.46 1.35 2cc1A1 LYS 234 HD2 0.02 0.09 0.25 -0.04 1.69 2.01 2cc1A1 LYS 234 HD3 -0.00 -0.11 0.09 -0.04 1.68 1.62 2cc1A1 LYS 234 HE2 -0.04 0.05 0.18 -0.04 2.99 3.14 2cc1A1 LYS 234 HE3 -0.09 -0.07 0.09 -0.04 2.99 2.88 2cc1A1 THR 235 H -0.00 0.19 0.06 -0.55 8.28 7.98 2cc1A1 THR 235 HA -0.04 0.20 0.93 -0.75 4.39 4.73 2cc1A1 THR 235 HB -0.01 0.10 0.13 -0.04 4.32 4.50 2cc1A1 THR 235 HG23 -0.01 0.06 -0.11 -0.04 1.22 1.12 2cc1A1 GLY 236 H -0.02 0.74 0.36 -0.55 8.43 8.97 2cc1A1 GLY 236 HA2 0.00 0.08 0.70 -0.51 4.01 4.28 2cc1A1 GLY 236 HA3 0.01 0.02 0.39 -0.51 4.01 3.91 2cc1A1 SER 237 H 0.03 0.19 0.26 -0.55 8.46 8.39 2cc1A1 SER 237 HA 0.02 0.37 0.99 -0.75 4.49 5.12 2cc1A1 SER 237 HB2 0.01 -0.09 -0.02 -0.04 3.95 3.81 2cc1A1 SER 237 HB3 0.02 0.02 0.01 -0.04 3.93 3.93 2cc1A1 GLY 238 H 0.05 0.82 0.31 -0.55 8.43 9.06 2cc1A1 GLY 238 HA2 0.05 0.05 0.71 -0.51 4.01 4.31 2cc1A1 GLY 238 HA3 0.07 0.01 0.45 -0.51 4.01 4.02 2cc1A1 ASP 240 H 0.09 0.54 0.28 -0.55 8.40 8.76 2cc1A1 ASP 240 HA 0.01 0.11 0.61 -0.75 4.63 4.61 2cc1A1 ASP 240 HB2 0.17 0.20 0.20 -0.04 2.71 3.24 2cc1A1 ASP 240 HB3 -0.06 -0.04 0.30 -0.04 2.70 2.87 2cc1A1 TYR 241 H -0.22 0.69 0.41 -0.55 8.29 8.62 2cc1A1 TYR 241 HA 0.00 0.21 0.45 -0.75 4.56 4.47 2cc1A1 TYR 241 HB2 -0.00 0.20 0.06 -0.04 3.06 3.28 2cc1A1 TYR 241 HB3 -0.02 0.03 0.27 -0.04 2.98 3.22 2cc1A1 TYR 241 HD2 -0.03 0.15 -0.15 -0.04 7.15 7.08 2cc1A1 TYR 241 HE2 0.02 -0.03 -0.09 -0.04 6.85 6.71 2cc1A1 GLY 242 H 0.04 0.19 -0.31 -0.55 8.43 7.80 2cc1A1 GLY 242 HA2 0.03 0.07 -0.01 -0.51 4.01 3.59 2cc1A1 GLY 242 HA3 0.05 0.01 0.27 -0.51 4.01 3.83 2cc1A1 SER 243 H 0.10 0.41 -0.54 -0.55 8.46 7.89 2cc1A1 SER 243 HA 0.10 0.35 0.60 -0.75 4.49 4.78 2cc1A1 SER 243 HB2 0.08 -0.22 0.02 -0.04 3.95 3.79 2cc1A1 SER 243 HB3 0.09 -0.02 -0.05 -0.04 3.93 3.91 2cc1A1 THR 244 H 0.03 0.59 0.38 -0.55 8.28 8.73 2cc1A1 THR 244 HA 0.01 0.18 1.03 -0.75 4.39 4.86 2cc1A1 THR 244 HB -0.01 -0.01 0.13 -0.04 4.32 4.40 2cc1A1 THR 244 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.08 2cc1A1 ASN 245 H -0.02 0.98 0.45 -0.55 8.53 9.39 2cc1A1 ASN 245 HA -0.08 0.38 1.22 -0.75 4.76 5.53 2cc1A1 ASN 245 HB2 -0.04 -0.15 0.03 -0.04 2.88 2.68 2cc1A1 ASN 245 HB3 -0.09 0.02 0.05 -0.04 2.79 2.72 2cc1A1 ASN 245 HD21 0.03 0.48 -0.08 -0.04 7.03 7.42 2cc1A1 ASN 245 HD22 0.00 0.22 -0.11 -0.04 7.74 7.81 2cc1A1 ASP 246 H -0.10 0.74 0.38 -0.55 8.40 8.88 2cc1A1 ASP 246 HA -0.08 0.16 0.64 -0.75 4.63 4.60 2cc1A1 ASP 246 HB2 -0.05 0.03 -0.15 -0.04 2.71 2.50 2cc1A1 ASP 246 HB3 -0.06 0.01 0.02 -0.04 2.70 2.63 2cc1A1 ALA 247 H -0.18 0.57 0.27 -0.55 8.40 8.51 2cc1A1 ALA 247 HA -0.20 0.30 1.15 -0.75 4.34 4.84 2cc1A1 ALA 247 HB3 -0.71 -0.01 0.06 -0.04 1.41 0.72 2cc1A1 GLY 248 H -0.06 0.81 0.42 -0.55 8.43 9.05 2cc1A1 GLY 248 HA2 0.21 -0.00 0.26 -0.51 4.01 3.97 2cc1A1 GLY 248 HA3 0.10 0.15 1.05 -0.51 4.01 4.80 2cc1A1 ILE 249 H 0.12 0.70 0.38 -0.55 8.25 8.90 2cc1A1 ILE 249 HA -0.05 0.29 1.20 -0.75 4.18 4.87 2cc1A1 ILE 249 HB -0.10 -0.02 0.12 -0.04 1.89 1.85 2cc1A1 ILE 249 HG12 -0.00 -0.01 -0.12 -0.04 1.49 1.32 2cc1A1 ILE 249 HG13 0.08 -0.06 -0.20 -0.04 1.21 1.00 2cc1A1 ILE 249 HG23 -0.68 -0.01 -0.26 -0.04 0.93 -0.06 2cc1A1 ILE 249 HD13 0.01 0.01 -0.13 -0.04 0.88 0.72 2cc1A1 ALA 250 H -0.05 0.76 0.37 -0.55 8.40 8.94 2cc1A1 ALA 250 HA 0.18 0.30 0.99 -0.75 4.34 5.06 2cc1A1 ALA 250 HB3 0.22 -0.02 0.02 -0.04 1.41 1.58 2cc1A1 PHE 251 H 0.41 0.68 0.25 -0.55 8.34 9.12 2cc1A1 PHE 251 HA -0.06 0.27 0.91 -0.75 4.62 4.99 2cc1A1 PHE 251 HB2 -0.02 -0.09 0.09 -0.04 3.15 3.09 2cc1A1 PHE 251 HB3 -0.09 0.09 -0.01 -0.04 3.06 3.01 2cc1A1 PHE 251 HD2 0.02 0.05 -0.18 -0.04 7.28 7.13 2cc1A1 PHE 251 HE2 0.04 -0.04 -0.06 -0.04 7.38 7.28 2cc1A1 PHE 251 HZ 0.04 0.02 -0.04 -0.04 7.32 7.30 2cc1A1 GLY 252 H -0.48 0.78 0.14 -0.55 8.43 8.32 2cc1A1 GLY 252 HA2 -2.68 0.15 0.45 -0.51 4.01 1.41 2cc1A1 GLY 252 HA3 -1.41 -0.12 0.25 -0.51 4.01 2.22 2cc1A1 PRO 254 HA -0.20 0.20 0.52 -0.51 4.44 4.45 2cc1A1 PRO 254 HB2 -0.10 0.01 0.01 -0.04 2.28 2.15 2cc1A1 PRO 254 HB3 -0.12 0.06 0.12 -0.04 2.02 2.04 2cc1A1 PRO 254 HG2 -0.14 -0.03 0.07 -0.04 2.03 1.88 2cc1A1 PRO 254 HG3 -0.08 0.18 0.07 -0.04 2.03 2.16 2cc1A1 PRO 254 HD2 -1.01 0.03 0.14 -0.04 3.68 2.80 2cc1A1 PRO 254 HD3 -1.13 0.21 -0.11 -0.04 3.65 2.58 2cc1A1 ASP 255 H -0.26 0.08 -0.22 -0.55 8.40 7.45 2cc1A1 ASP 255 HA -0.08 0.20 0.60 -0.75 4.63 4.61 2cc1A1 ASP 255 HB2 -0.07 -0.04 0.07 -0.04 2.71 2.63 2cc1A1 ASP 255 HB3 -0.04 0.04 0.16 -0.04 2.70 2.81 2cc1A1 GLY 256 H -0.15 0.36 -0.70 -0.55 8.43 7.40 2cc1A1 GLY 256 HA2 -0.05 0.08 0.21 -0.51 4.01 3.74 2cc1A1 GLY 256 HA3 -0.05 0.07 0.24 -0.51 4.01 3.77 2cc1A1 GLN 257 H -0.20 -0.08 -0.47 -0.55 8.47 7.17 2cc1A1 GLN 257 HA -0.04 0.13 0.47 -0.75 4.36 4.17 2cc1A1 GLN 257 HB2 0.07 -0.01 0.06 -0.04 2.15 2.23 2cc1A1 GLN 257 HB3 -0.01 0.08 0.02 -0.04 2.02 2.08 2cc1A1 GLN 257 HG2 -0.57 -0.10 -0.02 -0.04 2.40 1.67 2cc1A1 GLN 257 HG3 0.23 0.08 -0.06 -0.04 2.39 2.60 2cc1A1 GLN 257 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.93 2cc1A1 GLN 257 HE22 0.11 0.07 -0.02 -0.04 7.69 7.81 2cc1A1 ARG 258 H 0.01 0.10 0.17 -0.55 8.46 8.19 2cc1A1 ARG 258 HA -0.16 0.36 0.99 -0.75 4.34 4.78 2cc1A1 ARG 258 HB2 -0.03 -0.08 0.13 -0.04 1.90 1.88 2cc1A1 ARG 258 HB3 -0.10 0.01 0.01 -0.04 1.80 1.67 2cc1A1 ARG 258 HG2 -0.14 0.02 -0.02 -0.04 1.67 1.48 2cc1A1 ARG 258 HG3 -0.02 0.13 -0.68 -0.04 1.67 1.06 2cc1A1 ARG 258 HD2 0.06 0.07 -0.05 -0.04 3.22 3.26 2cc1A1 ARG 258 HD3 0.01 -0.06 -0.03 -0.04 3.22 3.10 2cc1A1 LEU 259 H -0.01 0.83 0.32 -0.55 8.37 8.96 2cc1A1 LEU 259 HA 0.03 0.20 1.18 -0.75 4.35 5.01 2cc1A1 LEU 259 HB2 0.17 0.00 0.14 -0.04 1.64 1.91 2cc1A1 LEU 259 HB3 0.03 0.02 -0.07 -0.04 1.64 1.58 2cc1A1 LEU 259 HG 0.03 0.05 -0.11 -0.04 1.64 1.57 2cc1A1 LEU 259 HD13 0.14 -0.02 -0.15 -0.04 0.93 0.85 2cc1A1 LEU 259 HD23 0.07 0.01 -0.12 -0.04 0.89 0.80 2cc1A1 LEU 260 H 0.03 0.37 0.28 -0.55 8.37 8.51 2cc1A1 LEU 260 HA 0.02 0.18 0.89 -0.75 4.35 4.69 2cc1A1 LEU 260 HB2 0.06 0.01 0.09 -0.04 1.64 1.76 2cc1A1 LEU 260 HB3 0.12 -0.07 0.21 -0.04 1.64 1.86 2cc1A1 LEU 260 HG 0.13 0.00 -0.24 -0.04 1.64 1.50 2cc1A1 LEU 260 HD13 0.09 0.03 -0.05 -0.04 0.93 0.96 2cc1A1 LEU 260 HD23 0.10 -0.01 -0.09 -0.04 0.89 0.85 2cc1A1 LEU 261 H 0.02 0.85 0.38 -0.55 8.37 9.07 2cc1A1 LEU 261 HA 0.02 0.18 1.05 -0.75 4.35 4.85 2cc1A1 LEU 261 HB2 -0.01 -0.04 -0.01 -0.04 1.64 1.53 2cc1A1 LEU 261 HB3 -0.03 -0.01 -0.08 -0.04 1.64 1.48 2cc1A1 LEU 261 HG -0.01 -0.02 -0.45 -0.04 1.64 1.12 2cc1A1 LEU 261 HD13 -0.06 -0.00 -0.15 -0.04 0.93 0.68 2cc1A1 LEU 261 HD23 -0.04 0.04 -0.13 -0.04 0.89 0.72 2cc1A1 VAL 262 H 0.03 0.57 0.26 -0.55 8.24 8.56 2cc1A1 VAL 262 HA -0.10 0.16 1.08 -0.75 4.13 4.52 2cc1A1 VAL 262 HB 0.06 -0.01 0.24 -0.04 2.12 2.37 2cc1A1 VAL 262 HG13 -0.08 -0.00 -0.13 -0.04 0.97 0.72 2cc1A1 VAL 262 HG23 -0.04 -0.02 -0.15 -0.04 0.95 0.70 2cc1A1 MET 263 H -0.10 0.82 0.31 -0.55 8.47 8.95 2cc1A1 MET 263 HA -0.11 0.35 1.09 -0.75 4.52 5.09 2cc1A1 MET 263 HB2 -0.08 -0.05 0.13 -0.04 2.15 2.12 2cc1A1 MET 263 HB3 -0.09 0.02 0.02 -0.04 2.03 1.94 2cc1A1 MET 263 HG2 -0.07 0.04 -0.06 -0.04 2.63 2.51 2cc1A1 MET 263 HG3 -0.06 -0.04 -0.49 -0.04 2.56 1.93 2cc1A1 MET 263 HE3 -0.05 -0.03 -0.17 -0.04 2.10 1.80 2cc1A1 MET 264 H -0.29 0.63 0.24 -0.55 8.47 8.50 2cc1A1 MET 264 HA -0.20 0.12 0.78 -0.75 4.52 4.46 2cc1A1 MET 264 HB2 -1.09 -0.01 0.03 -0.04 2.15 1.04 2cc1A1 MET 264 HB3 -0.37 0.06 -0.09 -0.04 2.03 1.59 2cc1A1 MET 264 HG2 -0.16 0.03 -0.28 -0.04 2.63 2.19 2cc1A1 MET 264 HG3 -0.21 -0.04 -0.34 -0.04 2.56 1.92 2cc1A1 MET 264 HE3 0.04 0.01 -0.33 -0.04 2.10 1.78 2cc1A1 THR 265 H -0.10 0.40 0.21 -0.55 8.28 8.24 2cc1A1 THR 265 HA -0.01 0.39 1.03 -0.75 4.39 5.04 2cc1A1 THR 265 HB 0.02 0.05 0.09 -0.04 4.32 4.44 2cc1A1 THR 265 HG23 -0.07 -0.05 -0.23 -0.04 1.22 0.83 2cc1A1 ARG 266 H 0.20 0.44 0.35 -0.55 8.46 8.90 2cc1A1 ARG 266 HA 0.11 0.16 0.24 -0.75 4.34 4.09 2cc1A1 ARG 266 HB2 0.10 0.21 0.16 -0.04 1.90 2.33 2cc1A1 ARG 266 HB3 0.18 -0.06 0.02 -0.04 1.80 1.90 2cc1A1 ARG 266 HG2 0.20 -0.09 -0.12 -0.04 1.67 1.62 2cc1A1 ARG 266 HG3 0.13 -0.11 -0.06 -0.04 1.67 1.59 2cc1A1 ARG 266 HD2 -0.14 -0.11 -0.03 -0.04 3.22 2.90 2cc1A1 ARG 266 HD3 -0.04 0.34 0.02 -0.04 3.22 3.50 2cc1A1 SER 267 H 0.09 0.62 0.30 -0.55 8.46 8.92 2cc1A1 SER 267 HA 0.05 0.16 0.86 -0.75 4.49 4.80 2cc1A1 SER 267 HB2 0.05 0.01 0.12 -0.04 3.95 4.09 2cc1A1 SER 267 HB3 0.09 0.12 0.15 -0.04 3.93 4.25 2cc1A1 GLN 268 H 0.03 0.70 0.21 -0.55 8.47 8.86 2cc1A1 GLN 268 HA -0.02 0.13 0.67 -0.75 4.36 4.38 2cc1A1 GLN 268 HB2 0.02 0.02 -0.05 -0.04 2.15 2.10 2cc1A1 GLN 268 HB3 0.01 -0.05 0.01 -0.04 2.02 1.95 2cc1A1 GLN 268 HG2 0.02 -0.03 -0.22 -0.04 2.40 2.13 2cc1A1 GLN 268 HG3 0.03 -0.05 -0.56 -0.04 2.39 1.78 2cc1A1 GLN 268 HE21 0.03 -0.08 -0.07 -0.04 6.97 6.81 2cc1A1 GLN 268 HE22 0.04 0.30 0.05 -0.04 7.69 8.04 2cc1A1 ALA 269 H 0.04 0.07 -0.09 -0.55 8.40 7.87 2cc1A1 ALA 269 HA 0.09 0.08 0.39 -0.75 4.34 4.14 2cc1A1 ALA 269 HB3 0.06 0.01 0.07 -0.04 1.41 1.51 2cc1A1 HIS 270 H 0.30 0.13 0.10 -0.55 8.41 8.40 2cc1A1 HIS 270 HA 0.34 0.23 0.79 -0.75 4.63 5.24 2cc1A1 HIS 270 HB2 0.08 -0.03 0.21 -0.04 3.26 3.48 2cc1A1 HIS 270 HB3 0.15 -0.01 0.23 -0.04 3.20 3.52 2cc1A1 HIS 270 HD2 0.03 -0.01 0.05 -0.04 6.97 6.99 2cc1A1 HIS 270 HE1 0.00 0.01 0.00 -0.04 7.75 7.72 2cc1A1 ASP 271 H 0.11 0.45 -0.60 -0.55 8.40 7.81 2cc1A1 ASP 271 HA -0.05 0.21 0.86 -0.75 4.63 4.90 2cc1A1 ASP 271 HB2 0.02 0.04 -0.09 -0.04 2.71 2.64 2cc1A1 ASP 271 HB3 -0.01 0.01 0.10 -0.04 2.70 2.77 2cc1A1 PRO 272 HA -1.70 0.13 0.52 -0.51 4.44 2.87 2cc1A1 PRO 272 HB2 -0.22 0.03 0.01 -0.04 2.28 2.06 2cc1A1 PRO 272 HB3 -0.33 0.08 0.13 -0.04 2.02 1.86 2cc1A1 PRO 272 HG2 -0.10 0.04 0.09 -0.04 2.03 2.01 2cc1A1 PRO 272 HG3 -0.14 0.08 0.06 -0.04 2.03 2.00 2cc1A1 PRO 272 HD2 -0.13 0.07 0.22 -0.04 3.68 3.80 2cc1A1 PRO 272 HD3 -0.11 0.35 -0.03 -0.04 3.65 3.82 2cc1A1 LYS 273 H -0.18 0.09 -0.31 -0.55 8.42 7.47 2cc1A1 LYS 273 HA -0.09 0.19 0.65 -0.75 4.32 4.32 2cc1A1 LYS 273 HB2 -0.06 -0.01 0.01 -0.04 1.87 1.77 2cc1A1 LYS 273 HB3 -0.04 0.03 0.12 -0.04 1.79 1.86 2cc1A1 LYS 273 HG2 -0.06 0.04 -0.07 -0.04 1.46 1.33 2cc1A1 LYS 273 HG3 -0.08 -0.05 -0.03 -0.04 1.46 1.25 2cc1A1 LYS 273 HD2 -0.03 0.01 0.01 -0.04 1.69 1.64 2cc1A1 LYS 273 HD3 -0.03 0.00 -0.00 -0.04 1.68 1.61 2cc1A1 LYS 273 HE2 -0.02 0.00 0.00 -0.04 2.99 2.93 2cc1A1 LYS 273 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.90 2cc1A1 ALA 274 H -0.12 0.43 -0.35 -0.55 8.40 7.81 2cc1A1 ALA 274 HA -0.02 -0.03 0.54 -0.75 4.34 4.07 2cc1A1 ALA 274 HB3 0.00 -0.01 0.01 -0.04 1.41 1.38 2cc1A1 GLU 275 H -0.00 0.04 0.17 -0.55 8.60 8.26 2cc1A1 GLU 275 HA -0.00 -0.01 0.48 -0.75 4.29 4.00 2cc1A1 GLU 275 HB2 -0.00 -0.04 0.19 -0.04 2.09 2.20 2cc1A1 GLU 275 HB3 0.00 0.03 0.10 -0.04 1.99 2.08 2cc1A1 GLU 275 HG2 -0.00 -0.03 0.06 -0.04 2.34 2.32 2cc1A1 GLU 275 HG3 0.00 0.22 0.04 -0.04 2.34 2.55 2cc1A1 ASN 276 H 0.00 0.03 0.18 -0.55 8.53 8.20 2cc1A1 ASN 276 HA 0.02 0.26 0.69 -0.75 4.76 4.97 2cc1A1 ASN 276 HB2 0.01 -0.06 0.13 -0.04 2.88 2.91 2cc1A1 ASN 276 HB3 0.01 -0.08 0.12 -0.04 2.79 2.79 2cc1A1 ASN 276 HD21 0.03 0.51 0.13 -0.04 7.03 7.66 2cc1A1 ASN 276 HD22 0.03 0.13 -0.27 -0.04 7.74 7.58 2cc1A1 LEU 277 H 0.01 0.20 0.06 -0.55 8.37 8.09 2cc1A1 LEU 277 HA 0.00 0.24 0.57 -0.75 4.35 4.40 2cc1A1 LEU 277 HB2 0.00 0.04 0.06 -0.04 1.64 1.69 2cc1A1 LEU 277 HB3 -0.00 -0.08 0.08 -0.04 1.64 1.60 2cc1A1 LEU 277 HG 0.02 0.04 -0.15 -0.04 1.64 1.50 2cc1A1 LEU 277 HD13 0.03 0.02 -0.22 -0.04 0.93 0.72 2cc1A1 LEU 277 HD23 0.01 0.02 -0.18 -0.04 0.89 0.70 2cc1A1 ARG 278 H -0.00 0.17 -0.23 -0.55 8.46 7.84 2cc1A1 ARG 278 HA -0.01 0.01 0.38 -0.75 4.34 3.97 2cc1A1 ARG 278 HB2 -0.01 0.06 0.07 -0.04 1.90 1.98 2cc1A1 ARG 278 HB3 -0.01 0.04 0.01 -0.04 1.80 1.80 2cc1A1 ARG 278 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.65 2cc1A1 ARG 278 HG3 -0.00 -0.05 0.03 -0.04 1.67 1.60 2cc1A1 ARG 278 HD2 -0.00 -0.00 0.00 -0.04 3.22 3.17 2cc1A1 ARG 278 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.20 2cc1A1 PRO 279 HA -0.02 0.11 0.36 -0.51 4.44 4.38 2cc1A1 PRO 279 HB2 -0.01 0.06 -0.08 -0.04 2.28 2.20 2cc1A1 PRO 279 HB3 -0.01 0.05 0.05 -0.04 2.02 2.06 2cc1A1 PRO 279 HG2 -0.01 0.08 0.01 -0.04 2.03 2.07 2cc1A1 PRO 279 HG3 -0.01 0.04 0.01 -0.04 2.03 2.02 2cc1A1 PRO 279 HD2 -0.01 0.13 -0.09 -0.04 3.68 3.67 2cc1A1 PRO 279 HD3 -0.01 0.05 0.03 -0.04 3.65 3.69 2cc1A1 LEU 280 H -0.01 0.35 -0.49 -0.55 8.37 7.67 2cc1A1 LEU 280 HA -0.02 0.04 0.41 -0.75 4.35 4.02 2cc1A1 LEU 280 HB2 -0.01 -0.01 0.02 -0.04 1.64 1.59 2cc1A1 LEU 280 HB3 -0.02 0.23 0.11 -0.04 1.64 1.92 2cc1A1 LEU 280 HG -0.03 -0.03 -0.26 -0.04 1.64 1.28 2cc1A1 LEU 280 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 2cc1A1 LEU 280 HD23 -0.00 0.01 -0.12 -0.04 0.89 0.74 2cc1A1 ILE 281 H -0.03 0.38 -0.10 -0.55 8.25 7.95 2cc1A1 ILE 281 HA -0.05 0.03 0.38 -0.75 4.18 3.80 2cc1A1 ILE 281 HB -0.03 0.11 -0.05 -0.04 1.89 1.88 2cc1A1 ILE 281 HG12 -0.03 0.11 -0.10 -0.04 1.49 1.43 2cc1A1 ILE 281 HG13 -0.04 -0.04 -0.20 -0.04 1.21 0.89 2cc1A1 ILE 281 HG23 -0.04 -0.03 -0.31 -0.04 0.93 0.51 2cc1A1 ILE 281 HD13 -0.05 0.04 -0.13 -0.04 0.88 0.69 2cc1A1 GLY 282 H -0.03 0.38 -0.23 -0.55 8.43 8.00 2cc1A1 GLY 282 HA2 -0.04 -0.01 0.47 -0.51 4.01 3.91 2cc1A1 GLY 282 HA3 -0.03 0.10 0.19 -0.51 4.01 3.76 2cc1A1 GLU 283 H -0.04 0.50 -0.12 -0.55 8.60 8.39 2cc1A1 GLU 283 HA -0.05 0.04 0.51 -0.75 4.29 4.05 2cc1A1 GLU 283 HB2 -0.03 0.04 0.10 -0.04 2.09 2.16 2cc1A1 GLU 283 HB3 -0.04 0.11 0.11 -0.04 1.99 2.14 2cc1A1 GLU 283 HG2 -0.04 -0.01 -0.26 -0.04 2.34 1.98 2cc1A1 GLU 283 HG3 -0.04 -0.03 0.01 -0.04 2.34 2.25 2cc1A1 LEU 284 H -0.05 0.67 -0.15 -0.55 8.37 8.29 2cc1A1 LEU 284 HA -0.06 0.01 0.54 -0.75 4.35 4.08 2cc1A1 LEU 284 HB2 -0.06 0.12 0.16 -0.04 1.64 1.82 2cc1A1 LEU 284 HB3 -0.06 -0.02 -0.15 -0.04 1.64 1.37 2cc1A1 LEU 284 HG -0.07 -0.05 -0.08 -0.04 1.64 1.40 2cc1A1 LEU 284 HD13 -0.06 0.01 -0.08 -0.04 0.93 0.76 2cc1A1 LEU 284 HD23 -0.06 -0.01 -0.15 -0.04 0.89 0.63 2cc1A1 THR 285 H -0.07 0.66 -0.15 -0.55 8.28 8.17 2cc1A1 THR 285 HA -0.09 -0.06 0.34 -0.75 4.39 3.82 2cc1A1 THR 285 HB -0.08 0.17 0.23 -0.04 4.32 4.60 2cc1A1 THR 285 HG23 -0.13 0.09 -0.23 -0.04 1.22 0.90 2cc1A1 ALA 286 H -0.09 0.39 -0.20 -0.55 8.40 7.96 2cc1A1 ALA 286 HA -0.14 0.11 0.39 -0.75 4.34 3.94 2cc1A1 ALA 286 HB3 -0.08 0.01 0.10 -0.04 1.41 1.40 2cc1A1 LEU 287 H -0.08 0.33 -0.39 -0.55 8.37 7.69 2cc1A1 LEU 287 HA -0.06 0.02 0.47 -0.75 4.35 4.03 2cc1A1 LEU 287 HB2 -0.06 0.12 0.13 -0.04 1.64 1.79 2cc1A1 LEU 287 HB3 -0.07 0.10 0.15 -0.04 1.64 1.78 2cc1A1 LEU 287 HG -0.06 -0.06 -0.11 -0.04 1.64 1.37 2cc1A1 LEU 287 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.82 2cc1A1 LEU 287 HD23 -0.07 -0.02 -0.10 -0.04 0.89 0.66 2cc1A1 VAL 288 H -0.08 0.53 -0.15 -0.55 8.24 7.98 2cc1A1 VAL 288 HA -0.07 0.04 0.34 -0.75 4.13 3.68 2cc1A1 VAL 288 HB -0.07 -0.08 -0.06 -0.04 2.12 1.86 2cc1A1 VAL 288 HG13 -0.07 0.00 -0.10 -0.04 0.97 0.76 2cc1A1 VAL 288 HG23 -0.08 0.06 -0.08 -0.04 0.95 0.81 2cc1A1 LEU 289 H -0.12 0.39 -0.31 -0.55 8.37 7.79 2cc1A1 LEU 289 HA -0.12 -0.04 0.18 -0.75 4.35 3.61 2cc1A1 LEU 289 HB2 -0.23 0.30 0.12 -0.04 1.64 1.79 2cc1A1 LEU 289 HB3 -0.18 0.10 0.05 -0.04 1.64 1.56 2cc1A1 LEU 289 HG -0.27 -0.11 -0.09 -0.04 1.64 1.13 2cc1A1 LEU 289 HD13 -0.65 -0.01 -0.07 -0.04 0.93 0.15 2cc1A1 LEU 289 HD23 -0.50 0.02 -0.03 -0.04 0.89 0.34 2cc1A1 PRO 290 HA -0.03 0.03 0.53 -0.51 4.44 4.45 2cc1A1 PRO 290 HB2 -0.04 0.04 -0.04 -0.04 2.28 2.20 2cc1A1 PRO 290 HB3 -0.03 -0.03 0.08 -0.04 2.02 2.00 2cc1A1 PRO 290 HG2 -0.05 0.07 0.06 -0.04 2.03 2.06 2cc1A1 PRO 290 HG3 -0.06 -0.02 0.03 -0.04 2.03 1.94 2cc1A1 PRO 290 HD2 -0.07 0.39 -0.26 -0.04 3.68 3.70 2cc1A1 PRO 290 HD3 -0.10 0.21 -0.03 -0.04 3.65 3.68 2cc1A1 SER 291 H -0.05 0.41 -0.35 -0.55 8.46 7.92 2cc1A1 SER 291 HA -0.02 0.17 0.85 -0.75 4.49 4.73 2cc1A1 SER 291 HB2 -0.03 -0.05 0.14 -0.04 3.95 3.97 2cc1A1 SER 291 HB3 -0.03 -0.04 0.03 -0.04 3.93 3.85 2cc1A1 LEU 292 H -0.03 0.36 -0.40 -0.55 8.37 7.76 2cc1A1 LEU 292 HA -0.01 0.14 0.78 -0.75 4.35 4.50 2cc1A1 LEU 292 HB2 -0.03 0.13 -0.03 -0.04 1.64 1.68 2cc1A1 LEU 292 HB3 0.00 -0.10 -0.06 -0.04 1.64 1.44 2cc1A1 LEU 292 HG -0.05 0.08 -0.28 -0.04 1.64 1.35 2cc1A1 LEU 292 HD13 -0.04 -0.03 -0.30 -0.04 0.93 0.53 2cc1A1 LEU 292 HD23 -0.05 0.00 -0.25 -0.04 0.89 0.56 2cc1A1 LEU 293 H 0.00 0.23 -0.20 -0.55 8.37 7.86 2cc1A1 LEU 293 HA 0.05 0.13 0.56 -0.75 4.35 4.34 2cc1A1 LEU 293 HB2 0.04 0.08 0.09 -0.04 1.64 1.80 2cc1A1 LEU 293 HB3 0.08 -0.04 0.04 -0.04 1.64 1.69 2cc1A1 LEU 293 HG 0.05 0.06 -0.12 -0.04 1.64 1.58 2cc1A1 LEU 293 HD13 0.07 -0.01 -0.10 -0.04 0.93 0.85 2cc1A1 LEU 293 HD23 0.25 -0.01 -0.09 -0.04 0.89 0.99