============================================================================= 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 3 1.000 31.865 15.058 131.336 -99.200 -91.000 PHE 20 1.000 16.052 16.472 139.174 -99.200 -91.000 HIS 21 0.900 12.213 12.548 141.890 -99.200 -91.000 TYR 23 0.840 17.496 8.766 143.733 -99.200 -91.000 TRP 28 1.040 21.888 12.506 140.704 -99.200 -91.000 TRP6 28 1.020 20.280 11.553 139.224 -99.200 -91.000 TYR 34 0.840 30.847 1.247 139.820 -99.200 -91.000 PHE 38 1.000 33.149 8.516 136.057 -99.200 -91.000 PHE 43 1.000 25.107 1.407 120.394 -99.200 -91.000 TYR 54 0.840 21.585 4.841 121.279 -99.200 -91.000 PHE 57 1.000 23.967 10.946 133.085 -99.200 -91.000 TRP 63 1.040 11.732 1.466 128.322 -99.200 -91.000 TRP6 63 1.020 9.387 1.019 128.391 -99.200 -91.000 TRP 64 1.040 14.308 6.105 129.454 -99.200 -91.000 TRP6 64 1.020 12.686 7.211 130.734 -99.200 -91.000 HIS 70 0.900 17.523 0.512 118.293 -99.200 -91.000 PHE 83 1.000 19.986 11.014 125.279 -99.200 -91.000 TRP 108 1.040 20.486 5.141 134.742 -99.200 -91.000 TRP6 108 1.020 19.257 6.935 135.678 -99.200 -91.000 TRP 111 1.040 22.299 4.377 142.123 -99.200 -91.000 TRP6 111 1.020 20.327 3.732 143.213 -99.200 -91.000 HIS 114 0.900 28.926 -2.816 140.146 -99.200 -91.000 TYR 123 0.840 31.831 7.824 143.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cwiA1 LYS 1 HA -0.04 -0.05 0.19 -0.75 4.32 3.66 2cwiA1 LYS 1 HB2 -0.10 -0.03 0.06 -0.04 1.87 1.75 2cwiA1 LYS 1 HB3 -0.03 0.01 0.12 -0.04 1.79 1.85 2cwiA1 LYS 1 HG2 -0.42 -0.05 -0.26 -0.04 1.46 0.69 2cwiA1 LYS 1 HG3 -0.33 0.06 -0.20 -0.04 1.46 0.95 2cwiA1 LYS 1 HD2 -0.31 -0.01 -0.02 -0.04 1.69 1.30 2cwiA1 LYS 1 HD3 -0.36 0.08 0.00 -0.04 1.68 1.37 2cwiA1 LYS 1 HE2 -0.98 -0.02 -0.02 -0.04 2.99 1.93 2cwiA1 LYS 1 HE3 -2.39 -0.05 -0.07 -0.04 2.99 0.44 2cwiA1 ILE 2 H -0.02 0.11 0.07 -0.55 8.25 7.86 2cwiA1 ILE 2 HA 0.14 0.35 0.83 -0.75 4.18 4.74 2cwiA1 ILE 2 HB 0.03 -0.08 0.15 -0.04 1.89 1.95 2cwiA1 ILE 2 HG12 0.06 0.02 -0.14 -0.04 1.49 1.39 2cwiA1 ILE 2 HG13 0.03 -0.07 -0.03 -0.04 1.21 1.10 2cwiA1 ILE 2 HG23 0.13 0.06 -0.06 -0.04 0.93 1.02 2cwiA1 ILE 2 HD13 0.04 0.01 -0.01 -0.04 0.88 0.89 2cwiA1 PHE 3 H 0.38 0.57 0.12 -0.55 8.34 8.85 2cwiA1 PHE 3 HA -0.06 0.01 0.57 -0.75 4.62 4.38 2cwiA1 PHE 3 HB2 -0.01 0.05 0.07 -0.04 3.15 3.22 2cwiA1 PHE 3 HB3 -0.16 0.01 0.02 -0.04 3.06 2.89 2cwiA1 PHE 3 HD2 -0.04 0.04 -0.11 -0.04 7.28 7.12 2cwiA1 PHE 3 HE2 -0.04 0.07 -0.01 -0.04 7.38 7.36 2cwiA1 PHE 3 HZ -0.03 -0.07 0.03 -0.04 7.32 7.21 2cwiA1 SER 4 H -0.04 0.07 0.17 -0.55 8.46 8.11 2cwiA1 SER 4 HA -0.22 0.24 0.71 -0.75 4.49 4.46 2cwiA1 SER 4 HB2 -0.11 0.01 0.13 -0.04 3.95 3.94 2cwiA1 SER 4 HB3 -0.08 0.15 0.12 -0.04 3.93 4.08 2cwiA1 LYS 5 H -0.51 0.26 0.06 -0.55 8.42 7.68 2cwiA1 LYS 5 HA -0.70 0.11 0.46 -0.75 4.32 3.43 2cwiA1 LYS 5 HB2 -0.19 0.10 0.10 -0.04 1.87 1.85 2cwiA1 LYS 5 HB3 -0.19 -0.05 0.11 -0.04 1.79 1.62 2cwiA1 LYS 5 HG2 -0.18 -0.03 -0.22 -0.04 1.46 0.99 2cwiA1 LYS 5 HG3 -0.08 -0.04 -0.08 -0.04 1.46 1.22 2cwiA1 LYS 5 HD2 -1.20 -0.01 -0.09 -0.04 1.69 0.35 2cwiA1 LYS 5 HD3 -0.31 0.02 -0.02 -0.04 1.68 1.32 2cwiA1 LYS 5 HE2 -0.21 -0.08 0.03 -0.04 2.99 2.69 2cwiA1 LYS 5 HE3 -0.33 0.01 0.10 -0.04 2.99 2.73 2cwiA1 CYS 6 H -0.13 0.15 -0.13 -0.55 8.50 7.84 2cwiA1 CYS 6 HA -0.05 0.08 0.33 -0.75 4.58 4.18 2cwiA1 CYS 6 HB2 -0.05 0.03 0.04 -0.04 2.97 2.95 2cwiA1 CYS 6 HB3 -0.03 0.07 0.02 -0.04 2.97 2.99 2cwiA1 GLU 7 H -0.06 0.06 -0.31 -0.55 8.60 7.74 2cwiA1 GLU 7 HA 0.03 0.11 0.35 -0.75 4.29 4.02 2cwiA1 GLU 7 HB2 -0.01 0.05 0.09 -0.04 2.09 2.19 2cwiA1 GLU 7 HB3 -0.01 -0.10 0.18 -0.04 1.99 2.02 2cwiA1 GLU 7 HG2 0.45 0.05 -0.24 -0.04 2.34 2.56 2cwiA1 GLU 7 HG3 0.07 0.02 0.02 -0.04 2.34 2.41 2cwiA1 LEU 8 H -0.03 0.59 -0.17 -0.55 8.37 8.21 2cwiA1 LEU 8 HA -0.13 0.01 0.42 -0.75 4.35 3.91 2cwiA1 LEU 8 HB2 -0.22 0.00 0.03 -0.04 1.64 1.41 2cwiA1 LEU 8 HB3 -0.14 0.07 0.10 -0.04 1.64 1.62 2cwiA1 LEU 8 HG -0.04 -0.04 -0.24 -0.04 1.64 1.27 2cwiA1 LEU 8 HD13 -0.60 -0.01 0.00 -0.04 0.93 0.28 2cwiA1 LEU 8 HD23 0.16 0.01 -0.07 -0.04 0.89 0.95 2cwiA1 ALA 9 H -0.03 0.76 -0.04 -0.55 8.40 8.55 2cwiA1 ALA 9 HA 0.04 -0.04 0.36 -0.75 4.34 3.94 2cwiA1 ALA 9 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 2cwiA1 ARG 10 H 0.01 0.49 -0.31 -0.55 8.46 8.10 2cwiA1 ARG 10 HA 0.01 0.05 0.44 -0.75 4.34 4.09 2cwiA1 ARG 10 HB2 0.02 0.08 0.19 -0.04 1.90 2.16 2cwiA1 ARG 10 HB3 0.02 -0.02 0.03 -0.04 1.80 1.79 2cwiA1 ARG 10 HG2 0.01 -0.02 0.07 -0.04 1.67 1.69 2cwiA1 ARG 10 HG3 0.01 0.04 0.03 -0.04 1.67 1.71 2cwiA1 ARG 10 HD2 0.01 -0.04 0.02 -0.04 3.22 3.17 2cwiA1 ARG 10 HD3 0.00 0.23 0.10 -0.04 3.22 3.51 2cwiA1 LYS 11 H 0.03 0.49 -0.00 -0.55 8.42 8.39 2cwiA1 LYS 11 HA 0.02 0.02 0.40 -0.75 4.32 4.01 2cwiA1 LYS 11 HB2 0.14 0.01 0.14 -0.04 1.87 2.11 2cwiA1 LYS 11 HB3 -0.03 0.11 0.23 -0.04 1.79 2.06 2cwiA1 LYS 11 HG2 -0.03 -0.04 -0.01 -0.04 1.46 1.34 2cwiA1 LYS 11 HG3 -0.06 0.01 -0.21 -0.04 1.46 1.15 2cwiA1 LYS 11 HD2 0.03 0.02 0.07 -0.04 1.69 1.77 2cwiA1 LYS 11 HD3 0.11 0.00 0.02 -0.04 1.68 1.77 2cwiA1 LYS 11 HE2 0.04 -0.13 -0.06 -0.04 2.99 2.80 2cwiA1 LYS 11 HE3 -0.01 0.04 -0.10 -0.04 2.99 2.87 2cwiA1 LEU 12 H -0.05 0.72 -0.08 -0.55 8.37 8.42 2cwiA1 LEU 12 HA -0.12 0.06 0.28 -0.75 4.35 3.81 2cwiA1 LEU 12 HB2 -0.03 0.04 -0.01 -0.04 1.64 1.60 2cwiA1 LEU 12 HB3 -0.18 -0.06 -0.09 -0.04 1.64 1.27 2cwiA1 LEU 12 HG -0.07 0.17 -0.02 -0.04 1.64 1.68 2cwiA1 LEU 12 HD13 0.04 -0.01 -0.19 -0.04 0.93 0.73 2cwiA1 LEU 12 HD23 -0.08 -0.01 -0.11 -0.04 0.89 0.65 2cwiA1 LYS 13 H -0.01 0.60 -0.10 -0.55 8.42 8.36 2cwiA1 LYS 13 HA 0.00 -0.16 0.60 -0.75 4.32 4.00 2cwiA1 LYS 13 HB2 0.02 0.08 0.20 -0.04 1.87 2.13 2cwiA1 LYS 13 HB3 0.01 0.22 0.16 -0.04 1.79 2.14 2cwiA1 LYS 13 HG2 0.01 0.03 -0.13 -0.04 1.46 1.33 2cwiA1 LYS 13 HG3 0.03 -0.12 0.11 -0.04 1.46 1.43 2cwiA1 LYS 13 HD2 0.03 -0.10 0.01 -0.04 1.69 1.59 2cwiA1 LYS 13 HD3 0.02 0.07 0.01 -0.04 1.68 1.73 2cwiA1 LYS 13 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 2cwiA1 LYS 13 HE3 0.02 -0.06 0.00 -0.04 2.99 2.91 2cwiA1 SER 14 H -0.01 0.56 -0.25 -0.55 8.46 8.21 2cwiA1 SER 14 HA -0.00 0.02 0.42 -0.75 4.49 4.18 2cwiA1 SER 14 HB2 -0.00 -0.08 0.11 -0.04 3.95 3.94 2cwiA1 SER 14 HB3 0.00 0.11 0.11 -0.04 3.93 4.11 2cwiA1 MET 15 H -0.06 0.24 -0.63 -0.55 8.47 7.47 2cwiA1 MET 15 HA -0.05 0.15 0.73 -0.75 4.52 4.59 2cwiA1 MET 15 HB2 -0.12 0.01 0.09 -0.04 2.15 2.09 2cwiA1 MET 15 HB3 -0.13 -0.05 0.16 -0.04 2.03 1.97 2cwiA1 MET 15 HG2 -0.04 0.18 -0.06 -0.04 2.63 2.67 2cwiA1 MET 15 HG3 -0.06 -0.13 -0.05 -0.04 2.56 2.27 2cwiA1 MET 15 HE3 -0.04 -0.02 0.02 -0.04 2.10 2.02 2cwiA1 GLY 16 H -0.04 0.32 -0.27 -0.55 8.43 7.90 2cwiA1 GLY 16 HA2 0.01 0.04 0.28 -0.51 4.01 3.82 2cwiA1 GLY 16 HA3 0.00 0.05 0.30 -0.51 4.01 3.85 2cwiA1 MET 17 H -0.11 0.48 0.00 -0.55 8.47 8.30 2cwiA1 MET 17 HA -0.25 0.18 0.40 -0.75 4.52 4.09 2cwiA1 MET 17 HB2 -0.26 -0.08 -0.23 -0.04 2.15 1.54 2cwiA1 MET 17 HB3 -0.93 -0.06 -0.05 -0.04 2.03 0.95 2cwiA1 MET 17 HG2 -0.36 0.16 -0.13 -0.04 2.63 2.25 2cwiA1 MET 17 HG3 -0.53 -0.11 -0.06 -0.04 2.56 1.81 2cwiA1 MET 17 HE3 -1.71 -0.03 -0.07 -0.04 2.10 0.24 2cwiA1 ASP 18 H 0.03 0.13 -0.09 -0.55 8.40 7.92 2cwiA1 ASP 18 HA 0.22 -0.09 0.56 -0.75 4.63 4.56 2cwiA1 ASP 18 HB2 0.08 -0.01 0.14 -0.04 2.71 2.89 2cwiA1 ASP 18 HB3 0.07 0.11 0.15 -0.04 2.70 2.99 2cwiA1 GLY 19 H 0.31 0.28 0.31 -0.55 8.43 8.78 2cwiA1 GLY 19 HA2 0.16 -0.08 -0.11 -0.51 4.01 3.47 2cwiA1 GLY 19 HA3 0.12 0.11 0.58 -0.51 4.01 4.31 2cwiA1 PHE 20 H 0.48 0.56 -0.19 -0.55 8.34 8.64 2cwiA1 PHE 20 HA 0.13 0.02 0.23 -0.75 4.62 4.24 2cwiA1 PHE 20 HB2 -0.05 0.20 0.17 -0.04 3.15 3.43 2cwiA1 PHE 20 HB3 0.04 -0.03 0.16 -0.04 3.06 3.19 2cwiA1 PHE 20 HD2 0.13 0.04 -0.10 -0.04 7.28 7.31 2cwiA1 PHE 20 HE2 -0.03 0.09 0.02 -0.04 7.38 7.42 2cwiA1 PHE 20 HZ -0.03 0.03 -0.02 -0.04 7.32 7.26 2cwiA1 HIS 21 H -0.33 0.15 0.23 -0.55 8.41 7.91 2cwiA1 HIS 21 HA -0.20 0.03 0.33 -0.75 4.63 4.04 2cwiA1 HIS 21 HB2 -0.28 -0.03 -0.26 -0.04 3.26 2.65 2cwiA1 HIS 21 HB3 0.34 0.08 0.10 -0.04 3.20 3.68 2cwiA1 HIS 21 HD2 0.22 -0.05 0.04 -0.04 6.97 7.14 2cwiA1 HIS 21 HE1 -0.02 -0.01 0.03 -0.04 7.75 7.72 2cwiA1 GLY 22 H -0.01 0.57 -0.16 -0.55 8.43 8.28 2cwiA1 GLY 22 HA2 -0.09 -0.03 0.25 -0.51 4.01 3.63 2cwiA1 GLY 22 HA3 -0.25 0.10 0.55 -0.51 4.01 3.90 2cwiA1 TYR 23 H 0.27 0.56 -0.76 -0.55 8.29 7.82 2cwiA1 TYR 23 HA -0.08 0.06 0.73 -0.75 4.56 4.52 2cwiA1 TYR 23 HB2 0.00 0.23 0.06 -0.04 3.06 3.31 2cwiA1 TYR 23 HB3 -0.86 -0.09 -0.03 -0.04 2.98 1.95 2cwiA1 TYR 23 HD2 -0.09 0.05 -0.02 -0.04 7.15 7.05 2cwiA1 TYR 23 HE2 -0.09 0.07 0.03 -0.04 6.85 6.81 2cwiA1 SER 24 H 0.08 0.16 0.15 -0.55 8.46 8.31 2cwiA1 SER 24 HA 0.17 0.08 0.45 -0.75 4.49 4.44 2cwiA1 SER 24 HB2 0.11 -0.02 0.14 -0.04 3.95 4.14 2cwiA1 SER 24 HB3 0.08 0.18 0.12 -0.04 3.93 4.26 2cwiA1 LEU 25 H 0.20 0.20 0.19 -0.55 8.37 8.41 2cwiA1 LEU 25 HA 0.39 0.16 0.41 -0.75 4.35 4.55 2cwiA1 LEU 25 HB2 0.15 0.03 0.15 -0.04 1.64 1.93 2cwiA1 LEU 25 HB3 0.15 -0.00 0.11 -0.04 1.64 1.85 2cwiA1 LEU 25 HG 0.15 -0.06 -0.14 -0.04 1.64 1.55 2cwiA1 LEU 25 HD13 0.09 0.03 -0.03 -0.04 0.93 0.98 2cwiA1 LEU 25 HD23 0.07 0.04 -0.00 -0.04 0.89 0.97 2cwiA1 ALA 26 H 0.16 0.11 -0.22 -0.55 8.40 7.91 2cwiA1 ALA 26 HA 0.29 0.06 0.20 -0.75 4.34 4.14 2cwiA1 ALA 26 HB3 0.18 0.02 0.05 -0.04 1.41 1.62 2cwiA1 ASN 27 H 0.09 0.14 -0.42 -0.55 8.53 7.79 2cwiA1 ASN 27 HA 0.11 0.07 0.29 -0.75 4.76 4.48 2cwiA1 ASN 27 HB2 -0.06 0.10 0.09 -0.04 2.88 2.97 2cwiA1 ASN 27 HB3 -0.22 0.04 -0.07 -0.04 2.79 2.50 2cwiA1 ASN 27 HD21 0.13 0.11 0.02 -0.04 7.03 7.25 2cwiA1 ASN 27 HD22 0.10 -0.17 0.07 -0.04 7.74 7.69 2cwiA1 TRP 28 H 0.09 0.36 -0.27 -0.55 7.97 7.61 2cwiA1 TRP 28 HA -0.32 0.06 0.34 -0.75 4.62 3.95 2cwiA1 TRP 28 HB2 -0.06 0.06 0.07 -0.04 3.23 3.26 2cwiA1 TRP 28 HB3 -0.23 -0.03 -0.05 -0.04 3.23 2.88 2cwiA1 TRP 28 HD1 0.02 -0.12 -0.33 -0.04 7.22 6.75 2cwiA1 TRP 28 HE1 0.16 0.19 0.05 -0.04 10.20 10.56 2cwiA1 TRP 28 HE3 -0.82 -0.06 -0.03 -0.04 7.59 6.64 2cwiA1 TRP 28 HZ2 0.26 0.19 -0.05 -0.04 7.44 7.79 2cwiA1 TRP 28 HZ3 -0.73 -0.02 -0.08 -0.04 7.13 6.25 2cwiA1 TRP 28 HH2 -0.07 0.06 -0.11 -0.04 7.19 7.02 2cwiA1 VAL 29 H 0.26 0.51 -0.17 -0.55 8.24 8.29 2cwiA1 VAL 29 HA 0.29 0.04 0.36 -0.75 4.13 4.07 2cwiA1 VAL 29 HB 0.42 0.05 0.06 -0.04 2.12 2.61 2cwiA1 VAL 29 HG13 0.36 -0.01 -0.08 -0.04 0.97 1.19 2cwiA1 VAL 29 HG23 0.18 0.03 -0.10 -0.04 0.95 1.02 2cwiA1 CYS 30 H 0.12 0.63 -0.11 -0.55 8.50 8.59 2cwiA1 CYS 30 HA 0.15 -0.01 0.37 -0.75 4.58 4.34 2cwiA1 CYS 30 HB2 -0.62 0.01 0.09 -0.04 2.97 2.41 2cwiA1 CYS 30 HB3 -0.02 0.09 0.11 -0.04 2.97 3.11 2cwiA1 MET 31 H 0.08 0.50 -0.29 -0.55 8.47 8.22 2cwiA1 MET 31 HA 0.18 -0.04 0.19 -0.75 4.52 4.09 2cwiA1 MET 31 HB2 -0.22 0.02 0.10 -0.04 2.15 2.01 2cwiA1 MET 31 HB3 -0.31 0.17 0.13 -0.04 2.03 1.98 2cwiA1 MET 31 HG2 -0.19 -0.14 0.02 -0.04 2.63 2.28 2cwiA1 MET 31 HG3 -0.87 0.01 0.01 -0.04 2.56 1.68 2cwiA1 MET 31 HE3 -1.58 0.01 -0.03 -0.04 2.10 0.45 2cwiA1 ALA 32 H 0.09 0.41 -0.26 -0.55 8.40 8.09 2cwiA1 ALA 32 HA 0.05 0.17 0.44 -0.75 4.34 4.24 2cwiA1 ALA 32 HB3 0.24 0.01 0.06 -0.04 1.41 1.68 2cwiA1 GLU 33 H -0.13 0.61 -0.08 -0.55 8.60 8.46 2cwiA1 GLU 33 HA -1.54 -0.07 0.36 -0.75 4.29 2.29 2cwiA1 GLU 33 HB2 -0.22 -0.04 0.06 -0.04 2.09 1.86 2cwiA1 GLU 33 HB3 -0.26 0.17 0.13 -0.04 1.99 1.98 2cwiA1 GLU 33 HG2 -1.12 0.04 -0.30 -0.04 2.34 0.93 2cwiA1 GLU 33 HG3 -0.59 -0.05 -0.02 -0.04 2.34 1.64 2cwiA1 TYR 34 H 0.03 0.52 -0.21 -0.55 8.29 8.08 2cwiA1 TYR 34 HA -0.11 0.10 0.38 -0.75 4.56 4.18 2cwiA1 TYR 34 HB2 0.05 0.04 -0.08 -0.04 3.06 3.03 2cwiA1 TYR 34 HB3 0.09 -0.03 -0.01 -0.04 2.98 3.00 2cwiA1 TYR 34 HD2 -0.25 0.09 -0.01 -0.04 7.15 6.93 2cwiA1 TYR 34 HE2 -0.15 -0.03 -0.02 -0.04 6.85 6.61 2cwiA1 GLU 35 H 0.03 0.51 -0.14 -0.55 8.60 8.46 2cwiA1 GLU 35 HA 0.12 -0.00 0.58 -0.75 4.29 4.23 2cwiA1 GLU 35 HB2 0.04 0.12 0.13 -0.04 2.09 2.34 2cwiA1 GLU 35 HB3 0.13 -0.03 -0.16 -0.04 1.99 1.89 2cwiA1 GLU 35 HG2 0.14 -0.01 0.01 -0.04 2.34 2.44 2cwiA1 GLU 35 HG3 0.01 0.01 -0.07 -0.04 2.34 2.24 2cwiA1 SER 36 H -0.09 0.37 -0.04 -0.55 8.46 8.16 2cwiA1 SER 36 HA 0.00 0.18 0.78 -0.75 4.49 4.70 2cwiA1 SER 36 HB2 0.01 0.03 0.04 -0.04 3.95 3.99 2cwiA1 SER 36 HB3 0.01 0.08 -0.24 -0.04 3.93 3.74 2cwiA1 ASN 37 H -0.21 0.37 0.03 -0.55 8.53 8.18 2cwiA1 ASN 37 HA -0.39 0.10 0.39 -0.75 4.76 4.11 2cwiA1 ASN 37 HB2 -0.12 0.03 0.01 -0.04 2.88 2.76 2cwiA1 ASN 37 HB3 -0.05 0.06 0.07 -0.04 2.79 2.84 2cwiA1 ASN 37 HD21 0.00 -0.05 0.04 -0.04 7.03 6.98 2cwiA1 ASN 37 HD22 -0.01 0.01 0.05 -0.04 7.74 7.75 2cwiA1 PHE 38 H -0.35 0.31 -0.21 -0.55 8.34 7.53 2cwiA1 PHE 38 HA -0.01 -0.03 0.12 -0.75 4.62 3.94 2cwiA1 PHE 38 HB2 0.05 0.29 0.14 -0.04 3.15 3.59 2cwiA1 PHE 38 HB3 0.11 -0.21 0.12 -0.04 3.06 3.05 2cwiA1 PHE 38 HD2 -0.00 0.07 -0.15 -0.04 7.28 7.16 2cwiA1 PHE 38 HE2 0.03 0.06 -0.03 -0.04 7.38 7.39 2cwiA1 PHE 38 HZ 0.07 -0.02 -0.06 -0.04 7.32 7.28 2cwiA1 ASN 39 H 0.04 0.30 -0.47 -0.55 8.53 7.85 2cwiA1 ASN 39 HA 0.11 0.22 0.67 -0.75 4.76 5.01 2cwiA1 ASN 39 HB2 0.06 0.11 0.02 -0.04 2.88 3.03 2cwiA1 ASN 39 HB3 0.05 0.03 0.14 -0.04 2.79 2.97 2cwiA1 ASN 39 HD21 0.05 -0.00 -0.14 -0.04 7.03 6.89 2cwiA1 ASN 39 HD22 0.05 0.06 -0.06 -0.04 7.74 7.75 2cwiA1 THR 40 H 0.11 0.83 0.34 -0.55 8.28 9.02 2cwiA1 THR 40 HA 0.03 -0.16 0.39 -0.75 4.39 3.90 2cwiA1 THR 40 HB 0.09 0.24 -0.00 -0.04 4.32 4.61 2cwiA1 THR 40 HG23 0.18 0.02 0.10 -0.04 1.22 1.48 2cwiA1 GLN 41 H 0.08 0.08 -0.24 -0.55 8.47 7.84 2cwiA1 GLN 41 HA 0.13 0.23 0.96 -0.75 4.36 4.92 2cwiA1 GLN 41 HB2 0.06 -0.03 -0.01 -0.04 2.15 2.14 2cwiA1 GLN 41 HB3 0.08 -0.05 0.09 -0.04 2.02 2.09 2cwiA1 GLN 41 HG2 0.05 -0.09 0.03 -0.04 2.40 2.36 2cwiA1 GLN 41 HG3 0.09 0.15 0.08 -0.04 2.39 2.67 2cwiA1 GLN 41 HE21 0.03 0.05 -0.03 -0.04 6.97 6.97 2cwiA1 GLN 41 HE22 0.03 -0.08 -0.02 -0.04 7.69 7.58 2cwiA1 ALA 42 H 0.09 0.36 -0.41 -0.55 8.40 7.89 2cwiA1 ALA 42 HA 0.10 0.01 0.39 -0.75 4.34 4.09 2cwiA1 ALA 42 HB3 0.05 0.06 0.02 -0.04 1.41 1.50 2cwiA1 PHE 43 H 0.14 0.28 0.15 -0.55 8.34 8.36 2cwiA1 PHE 43 HA -0.09 0.26 0.84 -0.75 4.62 4.88 2cwiA1 PHE 43 HB2 0.00 0.12 -0.19 -0.04 3.15 3.05 2cwiA1 PHE 43 HB3 -0.01 -0.02 0.08 -0.04 3.06 3.07 2cwiA1 PHE 43 HD2 -0.15 0.01 -0.17 -0.04 7.28 6.92 2cwiA1 PHE 43 HE2 -0.19 -0.07 -0.11 -0.04 7.38 6.96 2cwiA1 PHE 43 HZ -0.03 -0.05 -0.08 -0.04 7.32 7.11 2cwiA1 ASN 44 H -0.69 0.51 0.19 -0.55 8.53 7.99 2cwiA1 ASN 44 HA -0.09 0.13 0.84 -0.75 4.76 4.88 2cwiA1 ASN 44 HB2 -0.05 0.08 -0.01 -0.04 2.88 2.86 2cwiA1 ASN 44 HB3 -0.12 -0.08 0.16 -0.04 2.79 2.70 2cwiA1 ASN 44 HD21 0.01 -0.00 0.01 -0.04 7.03 7.00 2cwiA1 ASN 44 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 2cwiA1 GLY 45 H -0.03 0.16 0.08 -0.55 8.43 8.09 2cwiA1 GLY 45 HA2 -0.22 0.05 0.68 -0.51 4.01 4.01 2cwiA1 GLY 45 HA3 0.03 0.06 0.39 -0.51 4.01 3.98 2cwiA1 ARG 46 H -0.09 0.24 0.17 -0.55 8.46 8.22 2cwiA1 ARG 46 HA -0.06 -0.11 0.38 -0.75 4.34 3.79 2cwiA1 ARG 46 HB2 -0.02 -0.01 0.11 -0.04 1.90 1.94 2cwiA1 ARG 46 HB3 -0.02 0.04 0.14 -0.04 1.80 1.92 2cwiA1 ARG 46 HG2 -0.10 -0.19 0.10 -0.04 1.67 1.44 2cwiA1 ARG 46 HG3 -0.08 0.06 0.14 -0.04 1.67 1.74 2cwiA1 ARG 46 HD2 -0.02 0.03 0.03 -0.04 3.22 3.22 2cwiA1 ARG 46 HD3 -0.04 0.01 0.07 -0.04 3.22 3.22 2cwiA1 ASN 47 H -0.00 0.22 0.01 -0.55 8.53 8.20 2cwiA1 ASN 47 HA -0.01 0.24 0.32 -0.75 4.76 4.55 2cwiA1 ASN 47 HB2 -0.06 0.19 -0.23 -0.04 2.88 2.74 2cwiA1 ASN 47 HB3 -0.03 -0.35 0.15 -0.04 2.79 2.52 2cwiA1 ASN 47 HD21 0.01 -0.04 -0.15 -0.04 7.03 6.81 2cwiA1 ASN 47 HD22 -0.06 0.24 -0.20 -0.04 7.74 7.68 2cwiA1 SER 48 H 0.01 -0.03 0.12 -0.55 8.46 8.02 2cwiA1 SER 48 HA 0.01 0.22 -0.08 -0.75 4.49 3.89 2cwiA1 SER 48 HB2 0.03 0.09 0.20 -0.04 3.95 4.24 2cwiA1 SER 48 HB3 0.04 -0.07 0.08 -0.04 3.93 3.94 2cwiA1 ASN 49 H -0.01 -0.14 0.09 -0.55 8.53 7.92 2cwiA1 ASN 49 HA -0.01 0.34 0.66 -0.75 4.76 5.00 2cwiA1 ASN 49 HB2 -0.04 -0.26 0.11 -0.04 2.88 2.65 2cwiA1 ASN 49 HB3 -0.02 0.12 -0.00 -0.04 2.79 2.84 2cwiA1 ASN 49 HD21 0.06 0.09 -0.03 -0.04 7.03 7.11 2cwiA1 ASN 49 HD22 0.03 0.12 -0.53 -0.04 7.74 7.31 2cwiA1 GLY 50 H -0.06 0.01 0.06 -0.55 8.43 7.89 2cwiA1 GLY 50 HA2 -0.07 0.12 0.49 -0.51 4.01 4.04 2cwiA1 GLY 50 HA3 -0.06 0.11 0.02 -0.51 4.01 3.57 2cwiA1 SER 51 H -0.08 0.08 0.08 -0.55 8.46 8.00 2cwiA1 SER 51 HA -0.21 0.12 0.43 -0.75 4.49 4.08 2cwiA1 SER 51 HB2 0.06 -0.18 0.14 -0.04 3.95 3.93 2cwiA1 SER 51 HB3 -0.05 0.10 0.11 -0.04 3.93 4.05 2cwiA1 SER 52 H 0.16 0.07 0.24 -0.55 8.46 8.39 2cwiA1 SER 52 HA -0.19 0.26 0.65 -0.75 4.49 4.46 2cwiA1 SER 52 HB2 -0.05 -0.09 -0.08 -0.04 3.95 3.69 2cwiA1 SER 52 HB3 -0.94 0.14 -0.11 -0.04 3.93 2.98 2cwiA1 ASP 53 H -0.33 0.67 0.24 -0.55 8.40 8.43 2cwiA1 ASP 53 HA 0.14 0.15 0.39 -0.75 4.63 4.56 2cwiA1 ASP 53 HB2 -0.07 -0.01 0.07 -0.04 2.71 2.66 2cwiA1 ASP 53 HB3 0.08 0.09 -0.23 -0.04 2.70 2.61 2cwiA1 TYR 54 H 0.37 0.51 0.06 -0.55 8.29 8.68 2cwiA1 TYR 54 HA 0.12 0.32 0.98 -0.75 4.56 5.22 2cwiA1 TYR 54 HB2 0.38 -0.02 0.08 -0.04 3.06 3.46 2cwiA1 TYR 54 HB3 0.32 0.08 -0.11 -0.04 2.98 3.23 2cwiA1 TYR 54 HD2 0.27 0.17 -0.11 -0.04 7.15 7.43 2cwiA1 TYR 54 HE2 0.32 -0.04 -0.11 -0.04 6.85 6.98 2cwiA1 GLY 55 H 0.22 0.69 0.13 -0.55 8.43 8.93 2cwiA1 GLY 55 HA2 0.13 0.47 0.38 -0.51 4.01 4.48 2cwiA1 GLY 55 HA3 0.12 0.01 0.32 -0.51 4.01 3.94 2cwiA1 ILE 56 H -0.15 0.20 0.18 -0.55 8.25 7.93 2cwiA1 ILE 56 HA -0.10 0.18 0.15 -0.75 4.18 3.66 2cwiA1 ILE 56 HB -0.18 0.08 -0.15 -0.04 1.89 1.61 2cwiA1 ILE 56 HG12 -0.35 -0.04 -0.13 -0.04 1.49 0.93 2cwiA1 ILE 56 HG13 -0.08 -0.06 -0.25 -0.04 1.21 0.78 2cwiA1 ILE 56 HG23 -1.12 -0.01 -0.05 -0.04 0.93 -0.29 2cwiA1 ILE 56 HD13 -0.22 0.01 -0.13 -0.04 0.88 0.50 2cwiA1 PHE 57 H -0.22 0.06 -0.23 -0.55 8.34 7.40 2cwiA1 PHE 57 HA -0.15 0.23 0.78 -0.75 4.62 4.72 2cwiA1 PHE 57 HB2 -0.09 -0.02 -0.04 -0.04 3.15 2.96 2cwiA1 PHE 57 HB3 -0.06 0.02 0.05 -0.04 3.06 3.03 2cwiA1 PHE 57 HD2 -0.23 0.09 -0.21 -0.04 7.28 6.89 2cwiA1 PHE 57 HE2 -0.19 -0.01 -0.24 -0.04 7.38 6.89 2cwiA1 PHE 57 HZ -0.25 -0.01 -0.12 -0.04 7.32 6.90 2cwiA1 GLN 58 H 0.10 0.43 -0.58 -0.55 8.47 7.87 2cwiA1 GLN 58 HA 0.14 0.05 -0.18 -0.75 4.36 3.62 2cwiA1 GLN 58 HB2 0.25 0.01 -0.29 -0.04 2.15 2.07 2cwiA1 GLN 58 HB3 0.14 -0.12 -0.00 -0.04 2.02 2.00 2cwiA1 GLN 58 HG2 0.09 0.12 -0.39 -0.04 2.40 2.17 2cwiA1 GLN 58 HG3 0.10 0.15 -0.20 -0.04 2.39 2.39 2cwiA1 GLN 58 HE21 0.01 0.00 -0.75 -0.04 6.97 6.19 2cwiA1 GLN 58 HE22 0.07 0.50 -0.43 -0.04 7.69 7.79 2cwiA1 LEU 59 H 0.15 0.48 -0.05 -0.55 8.37 8.40 2cwiA1 LEU 59 HA 0.18 0.11 0.53 -0.75 4.35 4.42 2cwiA1 LEU 59 HB2 -0.07 -0.00 0.05 -0.04 1.64 1.58 2cwiA1 LEU 59 HB3 0.12 -0.02 -0.05 -0.04 1.64 1.64 2cwiA1 LEU 59 HG 0.08 -0.05 -0.30 -0.04 1.64 1.33 2cwiA1 LEU 59 HD13 -0.70 0.01 -0.05 -0.04 0.93 0.15 2cwiA1 LEU 59 HD23 0.01 0.03 -0.14 -0.04 0.89 0.75 2cwiA1 ASN 60 H 0.53 0.17 0.23 -0.55 8.53 8.91 2cwiA1 ASN 60 HA 0.31 0.35 0.43 -0.75 4.76 5.10 2cwiA1 ASN 60 HB2 0.33 0.19 0.10 -0.04 2.88 3.45 2cwiA1 ASN 60 HB3 0.58 -0.07 0.15 -0.04 2.79 3.41 2cwiA1 ASN 60 HD21 0.09 -0.08 -0.12 -0.04 7.03 6.88 2cwiA1 ASN 60 HD22 0.13 0.13 -0.22 -0.04 7.74 7.75 2cwiA1 SER 61 H 0.28 0.31 0.31 -0.55 8.46 8.82 2cwiA1 SER 61 HA 0.21 0.06 0.34 -0.75 4.49 4.34 2cwiA1 SER 61 HB2 0.19 0.03 0.07 -0.04 3.95 4.19 2cwiA1 SER 61 HB3 0.52 0.11 0.08 -0.04 3.93 4.59 2cwiA1 LYS 62 H -0.04 -0.02 -0.15 -0.55 8.42 7.66 2cwiA1 LYS 62 HA -0.26 0.43 1.02 -0.75 4.32 4.75 2cwiA1 LYS 62 HB2 -0.30 -0.08 0.11 -0.04 1.87 1.56 2cwiA1 LYS 62 HB3 -0.77 -0.05 0.07 -0.04 1.79 1.00 2cwiA1 LYS 62 HG2 -1.18 -0.01 -0.04 -0.04 1.46 0.19 2cwiA1 LYS 62 HG3 -0.49 0.06 0.07 -0.04 1.46 1.05 2cwiA1 LYS 62 HD2 -1.15 -0.01 -0.05 -0.04 1.69 0.43 2cwiA1 LYS 62 HD3 -0.87 0.05 -0.03 -0.04 1.68 0.80 2cwiA1 LYS 62 HE2 -0.21 -0.12 0.01 -0.04 2.99 2.63 2cwiA1 LYS 62 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.91 2cwiA1 TRP 63 H -0.18 -0.01 -0.02 -0.55 7.97 7.22 2cwiA1 TRP 63 HA -0.41 0.17 0.84 -0.75 4.62 4.46 2cwiA1 TRP 63 HB2 -1.11 0.01 0.14 -0.04 3.23 2.23 2cwiA1 TRP 63 HB3 -1.64 0.08 -0.01 -0.04 3.23 1.61 2cwiA1 TRP 63 HD1 -0.02 -0.04 0.03 -0.04 7.22 7.15 2cwiA1 TRP 63 HE1 -0.04 0.02 -0.02 -0.04 10.20 10.12 2cwiA1 TRP 63 HE3 -0.39 -0.01 0.06 -0.04 7.59 7.21 2cwiA1 TRP 63 HZ2 -0.06 0.01 -0.02 -0.04 7.44 7.33 2cwiA1 TRP 63 HZ3 -0.14 0.03 0.01 -0.04 7.13 6.99 2cwiA1 TRP 63 HH2 -0.07 0.03 -0.01 -0.04 7.19 7.09 2cwiA1 TRP 64 H 0.16 0.54 0.28 -0.55 7.97 8.41 2cwiA1 TRP 64 HA 0.18 0.09 0.37 -0.75 4.62 4.50 2cwiA1 TRP 64 HB2 0.23 0.08 -0.02 -0.04 3.23 3.47 2cwiA1 TRP 64 HB3 0.19 0.02 -0.05 -0.04 3.23 3.35 2cwiA1 TRP 64 HD1 0.18 -0.17 0.17 -0.04 7.22 7.36 2cwiA1 TRP 64 HE1 -0.13 0.05 0.02 -0.04 10.20 10.11 2cwiA1 TRP 64 HE3 0.10 -0.06 -0.14 -0.04 7.59 7.45 2cwiA1 TRP 64 HZ2 -0.29 0.03 -0.00 -0.04 7.44 7.14 2cwiA1 TRP 64 HZ3 0.02 0.09 -0.19 -0.04 7.13 7.01 2cwiA1 TRP 64 HH2 -0.11 0.09 -0.02 -0.04 7.19 7.11 2cwiA1 CYS 65 H 0.22 0.18 0.08 -0.55 8.50 8.44 2cwiA1 CYS 65 HA 0.12 0.16 0.71 -0.75 4.58 4.82 2cwiA1 CYS 65 HB2 -0.05 0.01 -0.07 -0.04 2.97 2.81 2cwiA1 CYS 65 HB3 0.36 0.09 -0.37 -0.04 2.97 3.01 2cwiA1 LYS 66 H -0.05 0.56 0.35 -0.55 8.42 8.73 2cwiA1 LYS 66 HA -0.05 0.27 0.93 -0.75 4.32 4.72 2cwiA1 LYS 66 HB2 -0.04 0.02 -0.01 -0.04 1.87 1.80 2cwiA1 LYS 66 HB3 -0.06 -0.08 0.06 -0.04 1.79 1.66 2cwiA1 LYS 66 HG2 -0.07 0.15 -0.08 -0.04 1.46 1.42 2cwiA1 LYS 66 HG3 -0.05 0.00 0.06 -0.04 1.46 1.42 2cwiA1 LYS 66 HD2 -0.05 -0.05 -0.08 -0.04 1.69 1.47 2cwiA1 LYS 66 HD3 -0.04 0.03 -0.03 -0.04 1.68 1.60 2cwiA1 LYS 66 HE2 -0.03 0.04 -0.04 -0.04 2.99 2.93 2cwiA1 LYS 66 HE3 -0.03 -0.03 -0.07 -0.04 2.99 2.82 2cwiA1 SER 67 H -0.11 0.46 0.19 -0.55 8.46 8.45 2cwiA1 SER 67 HA -0.16 0.12 0.93 -0.75 4.49 4.63 2cwiA1 SER 67 HB2 -0.09 -0.00 -0.04 -0.04 3.95 3.77 2cwiA1 SER 67 HB3 -0.76 0.03 -0.01 -0.04 3.93 3.14 2cwiA1 ASN 68 H -0.24 0.08 0.12 -0.55 8.53 7.95 2cwiA1 ASN 68 HA -0.07 0.11 0.10 -0.75 4.76 4.15 2cwiA1 ASN 68 HB2 -0.02 -0.05 0.18 -0.04 2.88 2.94 2cwiA1 ASN 68 HB3 0.00 0.06 0.06 -0.04 2.79 2.87 2cwiA1 ASN 68 HD21 -0.00 0.02 -0.01 -0.04 7.03 7.00 2cwiA1 ASN 68 HD22 0.01 0.02 -0.03 -0.04 7.74 7.70 2cwiA1 SER 69 H -0.10 0.00 0.08 -0.55 8.46 7.89 2cwiA1 SER 69 HA 0.03 0.21 0.51 -0.75 4.49 4.48 2cwiA1 SER 69 HB2 0.08 0.04 0.04 -0.04 3.95 4.07 2cwiA1 SER 69 HB3 0.21 -0.06 0.09 -0.04 3.93 4.14 2cwiA1 HIS 70 H -0.27 -0.07 -0.32 -0.55 8.41 7.21 2cwiA1 HIS 70 HA -0.02 0.15 0.58 -0.75 4.63 4.59 2cwiA1 HIS 70 HB2 -0.00 0.08 -0.01 -0.04 3.26 3.29 2cwiA1 HIS 70 HB3 0.00 0.00 -0.20 -0.04 3.20 2.97 2cwiA1 HIS 70 HD2 0.06 -0.02 -0.10 -0.04 6.97 6.86 2cwiA1 HIS 70 HE1 0.32 0.04 -0.04 -0.04 7.75 8.03 2cwiA1 SER 71 H 0.00 0.14 0.06 -0.55 8.46 8.12 2cwiA1 SER 71 HA -0.05 0.09 0.47 -0.75 4.49 4.26 2cwiA1 SER 71 HB2 -0.04 0.02 0.11 -0.04 3.95 4.00 2cwiA1 SER 71 HB3 -0.03 0.01 0.12 -0.04 3.93 3.99 2cwiA1 SER 72 H -0.07 0.14 0.15 -0.55 8.46 8.13 2cwiA1 SER 72 HA -0.18 0.17 0.92 -0.75 4.49 4.65 2cwiA1 SER 72 HB2 -0.06 0.27 -0.13 -0.04 3.95 3.98 2cwiA1 SER 72 HB3 -0.05 -0.16 -0.10 -0.04 3.93 3.58 2cwiA1 ALA 73 H -0.25 0.53 0.23 -0.55 8.40 8.36 2cwiA1 ALA 73 HA -0.07 0.05 0.52 -0.75 4.34 4.08 2cwiA1 ALA 73 HB3 -0.08 0.01 0.19 -0.04 1.41 1.49 2cwiA1 ASN 74 H -0.06 0.04 -0.63 -0.55 8.53 7.34 2cwiA1 ASN 74 HA 0.06 -0.09 -0.29 -0.75 4.76 3.69 2cwiA1 ASN 74 HB2 -0.01 0.07 -0.38 -0.04 2.88 2.51 2cwiA1 ASN 74 HB3 0.01 0.20 -0.19 -0.04 2.79 2.76 2cwiA1 ASN 74 HD21 -0.00 -0.08 -0.08 -0.04 7.03 6.83 2cwiA1 ASN 74 HD22 -0.00 0.12 -0.06 -0.04 7.74 7.75 2cwiA1 ALA 75 H 0.00 0.41 -0.16 -0.55 8.40 8.11 2cwiA1 ALA 75 HA 0.10 0.10 0.36 -0.75 4.34 4.14 2cwiA1 ALA 75 HB3 0.14 -0.01 0.04 -0.04 1.41 1.53 2cwiA1 CYS 76 H 0.29 0.28 -0.37 -0.55 8.50 8.15 2cwiA1 CYS 76 HA 0.22 0.20 0.80 -0.75 4.58 5.05 2cwiA1 CYS 76 HB2 0.41 0.23 0.04 -0.04 2.97 3.61 2cwiA1 CYS 76 HB3 0.31 -0.06 0.02 -0.04 2.97 3.20 2cwiA1 ASN 77 H 0.12 0.52 -0.19 -0.55 8.53 8.43 2cwiA1 ASN 77 HA 0.04 -0.00 0.35 -0.75 4.76 4.39 2cwiA1 ASN 77 HB2 0.05 0.08 -0.00 -0.04 2.88 2.97 2cwiA1 ASN 77 HB3 0.03 -0.07 0.11 -0.04 2.79 2.82 2cwiA1 ASN 77 HD21 0.07 0.03 -0.11 -0.04 7.03 6.98 2cwiA1 ASN 77 HD22 0.08 0.01 -0.34 -0.04 7.74 7.44 2cwiA1 ILE 78 H 0.01 0.17 0.08 -0.55 8.25 7.95 2cwiA1 ILE 78 HA -0.07 0.12 0.79 -0.75 4.18 4.28 2cwiA1 ILE 78 HB -0.00 0.33 -0.58 -0.04 1.89 1.59 2cwiA1 ILE 78 HG12 -0.33 0.03 -0.10 -0.04 1.49 1.05 2cwiA1 ILE 78 HG13 -0.12 0.02 0.09 -0.04 1.21 1.16 2cwiA1 ILE 78 HG23 -0.10 -0.04 -0.39 -0.04 0.93 0.36 2cwiA1 ILE 78 HD13 -0.15 -0.00 -0.11 -0.04 0.88 0.58 2cwiA1 MET 79 H -0.15 0.20 0.14 -0.55 8.47 8.12 2cwiA1 MET 79 HA -0.14 0.20 0.73 -0.75 4.52 4.56 2cwiA1 MET 79 HB2 -0.14 -0.04 0.20 -0.04 2.15 2.14 2cwiA1 MET 79 HB3 -0.13 -0.01 0.13 -0.04 2.03 1.98 2cwiA1 MET 79 HG2 -0.08 -0.00 0.04 -0.04 2.63 2.54 2cwiA1 MET 79 HG3 -0.07 0.04 0.03 -0.04 2.56 2.52 2cwiA1 MET 79 HE3 -0.06 -0.03 -0.23 -0.04 2.10 1.74 2cwiA1 CYS 80 H -0.23 0.46 0.21 -0.55 8.50 8.40 2cwiA1 CYS 80 HA -0.45 0.06 0.40 -0.75 4.58 3.83 2cwiA1 CYS 80 HB2 -0.59 -0.02 -0.02 -0.04 2.97 2.30 2cwiA1 CYS 80 HB3 -1.77 0.05 -0.13 -0.04 2.97 1.08 2cwiA1 SER 81 H -0.25 0.11 -0.31 -0.55 8.46 7.46 2cwiA1 SER 81 HA -0.04 0.08 0.40 -0.75 4.49 4.19 2cwiA1 SER 81 HB2 -0.03 0.03 0.07 -0.04 3.95 3.98 2cwiA1 SER 81 HB3 -0.11 -0.05 0.05 -0.04 3.93 3.78 2cwiA1 LYS 82 H -0.30 0.74 -0.28 -0.55 8.42 8.03 2cwiA1 LYS 82 HA -0.06 0.07 0.22 -0.75 4.32 3.79 2cwiA1 LYS 82 HB2 -0.36 0.12 0.08 -0.04 1.87 1.66 2cwiA1 LYS 82 HB3 -0.12 -0.04 0.03 -0.04 1.79 1.62 2cwiA1 LYS 82 HG2 -0.09 -0.03 -0.02 -0.04 1.46 1.28 2cwiA1 LYS 82 HG3 -0.13 -0.03 0.06 -0.04 1.46 1.33 2cwiA1 LYS 82 HD2 -0.03 -0.02 0.05 -0.04 1.69 1.64 2cwiA1 LYS 82 HD3 -0.04 0.00 0.02 -0.04 1.68 1.63 2cwiA1 LYS 82 HE2 -0.04 0.01 0.02 -0.04 2.99 2.95 2cwiA1 LYS 82 HE3 -0.06 0.02 0.02 -0.04 2.99 2.93 2cwiA1 PHE 83 H -0.15 0.48 -0.36 -0.55 8.34 7.76 2cwiA1 PHE 83 HA 0.04 0.01 0.37 -0.75 4.62 4.28 2cwiA1 PHE 83 HB2 0.10 0.20 -0.03 -0.04 3.15 3.39 2cwiA1 PHE 83 HB3 0.12 -0.05 -0.09 -0.04 3.06 3.00 2cwiA1 PHE 83 HD2 0.08 0.01 -0.12 -0.04 7.28 7.20 2cwiA1 PHE 83 HE2 0.11 -0.03 -0.40 -0.04 7.38 7.01 2cwiA1 PHE 83 HZ 0.11 0.08 -0.19 -0.04 7.32 7.27 2cwiA1 LEU 84 H 0.14 0.32 -0.40 -0.55 8.37 7.89 2cwiA1 LEU 84 HA 0.18 0.47 0.94 -0.75 4.35 5.19 2cwiA1 LEU 84 HB2 0.14 0.05 0.11 -0.04 1.64 1.90 2cwiA1 LEU 84 HB3 0.14 -0.03 0.18 -0.04 1.64 1.89 2cwiA1 LEU 84 HG 0.44 -0.07 -0.09 -0.04 1.64 1.87 2cwiA1 LEU 84 HD13 0.27 -0.03 -0.01 -0.04 0.93 1.12 2cwiA1 LEU 84 HD23 0.36 0.02 -0.05 -0.04 0.89 1.19 2cwiA1 ASP 85 H 0.10 0.25 -0.32 -0.55 8.40 7.89 2cwiA1 ASP 85 HA 0.05 0.04 0.40 -0.75 4.63 4.37 2cwiA1 ASP 85 HB2 0.06 0.22 0.10 -0.04 2.71 3.06 2cwiA1 ASP 85 HB3 0.04 -0.23 0.12 -0.04 2.70 2.59 2cwiA1 ASP 86 H 0.03 0.05 0.16 -0.55 8.40 8.11 2cwiA1 ASP 86 HA 0.06 0.18 0.41 -0.75 4.63 4.53 2cwiA1 ASP 86 HB2 0.01 -0.07 0.12 -0.04 2.71 2.73 2cwiA1 ASP 86 HB3 -0.02 0.00 0.09 -0.04 2.70 2.73 2cwiA1 ASN 87 H 0.04 0.03 -0.02 -0.55 8.53 8.04 2cwiA1 ASN 87 HA 0.08 0.07 0.52 -0.75 4.76 4.68 2cwiA1 ASN 87 HB2 0.03 0.04 0.10 -0.04 2.88 3.01 2cwiA1 ASN 87 HB3 0.04 0.02 0.08 -0.04 2.79 2.89 2cwiA1 ASN 87 HD21 0.03 0.04 0.01 -0.04 7.03 7.07 2cwiA1 ASN 87 HD22 0.03 0.05 0.02 -0.04 7.74 7.81 2cwiA1 ILE 88 H 0.10 0.16 0.18 -0.55 8.25 8.14 2cwiA1 ILE 88 HA 0.04 0.23 0.65 -0.75 4.18 4.34 2cwiA1 ILE 88 HB -0.19 -0.09 0.13 -0.04 1.89 1.70 2cwiA1 ILE 88 HG12 0.05 0.06 0.06 -0.04 1.49 1.62 2cwiA1 ILE 88 HG13 -0.05 -0.01 -0.11 -0.04 1.21 1.00 2cwiA1 ILE 88 HG23 -0.00 0.09 -0.07 -0.04 0.93 0.91 2cwiA1 ILE 88 HD13 -0.44 0.00 -0.04 -0.04 0.88 0.36 2cwiA1 ASP 89 H 0.04 0.15 -0.13 -0.55 8.40 7.90 2cwiA1 ASP 89 HA -0.00 0.11 0.40 -0.75 4.63 4.38 2cwiA1 ASP 89 HB2 0.03 0.00 0.04 -0.04 2.71 2.74 2cwiA1 ASP 89 HB3 0.01 0.07 0.02 -0.04 2.70 2.75 2cwiA1 ASP 90 H 0.09 0.17 -0.21 -0.55 8.40 7.90 2cwiA1 ASP 90 HA 0.10 0.13 0.25 -0.75 4.63 4.36 2cwiA1 ASP 90 HB2 0.26 0.01 -0.04 -0.04 2.71 2.90 2cwiA1 ASP 90 HB3 0.28 0.04 -0.14 -0.04 2.70 2.83 2cwiA1 ASP 91 H 0.18 0.10 -0.21 -0.55 8.40 7.92 2cwiA1 ASP 91 HA -0.22 0.04 0.38 -0.75 4.63 4.08 2cwiA1 ASP 91 HB2 -0.10 0.14 0.07 -0.04 2.71 2.77 2cwiA1 ASP 91 HB3 -0.20 -0.06 -0.02 -0.04 2.70 2.37 2cwiA1 ILE 92 H 0.05 0.56 -0.19 -0.55 8.25 8.12 2cwiA1 ILE 92 HA -0.06 -0.01 0.50 -0.75 4.18 3.86 2cwiA1 ILE 92 HB -0.07 0.09 0.14 -0.04 1.89 2.01 2cwiA1 ILE 92 HG12 0.00 -0.06 -0.03 -0.04 1.49 1.36 2cwiA1 ILE 92 HG13 0.02 0.17 0.04 -0.04 1.21 1.41 2cwiA1 ILE 92 HG23 -0.30 0.01 -0.13 -0.04 0.93 0.47 2cwiA1 ILE 92 HD13 -0.08 -0.03 -0.15 -0.04 0.88 0.58 2cwiA1 ALA 93 H -0.02 0.59 -0.07 -0.55 8.40 8.34 2cwiA1 ALA 93 HA -0.12 0.02 0.41 -0.75 4.34 3.90 2cwiA1 ALA 93 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 2cwiA1 CYS 94 H 0.05 0.51 -0.26 -0.55 8.50 8.25 2cwiA1 CYS 94 HA 0.04 0.08 0.45 -0.75 4.58 4.40 2cwiA1 CYS 94 HB2 0.30 0.05 0.03 -0.04 2.97 3.31 2cwiA1 CYS 94 HB3 -0.06 0.02 0.10 -0.04 2.97 2.99 2cwiA1 ALA 95 H -0.09 0.76 0.03 -0.55 8.40 8.55 2cwiA1 ALA 95 HA 0.02 -0.05 0.41 -0.75 4.34 3.97 2cwiA1 ALA 95 HB3 -0.41 0.00 0.07 -0.04 1.41 1.03 2cwiA1 LYS 96 H -0.31 0.72 -0.21 -0.55 8.42 8.06 2cwiA1 LYS 96 HA -0.29 -0.02 0.37 -0.75 4.32 3.62 2cwiA1 LYS 96 HB2 -0.29 0.21 0.12 -0.04 1.87 1.87 2cwiA1 LYS 96 HB3 -0.31 -0.05 -0.00 -0.04 1.79 1.39 2cwiA1 LYS 96 HG2 -2.16 -0.07 -0.02 -0.04 1.46 -0.82 2cwiA1 LYS 96 HG3 -0.82 0.06 -0.01 -0.04 1.46 0.65 2cwiA1 LYS 96 HD2 -0.37 -0.04 -0.15 -0.04 1.69 1.09 2cwiA1 LYS 96 HD3 -0.44 -0.03 -0.03 -0.04 1.68 1.14 2cwiA1 LYS 96 HE2 -0.75 -0.02 -0.05 -0.04 2.99 2.13 2cwiA1 LYS 96 HE3 -0.59 -0.05 -0.09 -0.04 2.99 2.22 2cwiA1 ARG 97 H -0.09 0.34 -0.42 -0.55 8.46 7.74 2cwiA1 ARG 97 HA 0.04 0.07 0.54 -0.75 4.34 4.25 2cwiA1 ARG 97 HB2 0.07 0.00 0.07 -0.04 1.90 2.00 2cwiA1 ARG 97 HB3 0.02 0.10 0.19 -0.04 1.80 2.07 2cwiA1 ARG 97 HG2 0.28 0.03 -0.12 -0.04 1.67 1.82 2cwiA1 ARG 97 HG3 0.24 -0.05 -0.32 -0.04 1.67 1.49 2cwiA1 ARG 97 HD2 0.12 -0.03 0.04 -0.04 3.22 3.32 2cwiA1 ARG 97 HD3 0.13 0.03 0.02 -0.04 3.22 3.36 2cwiA1 VAL 98 H -0.34 0.52 0.02 -0.55 8.24 7.89 2cwiA1 VAL 98 HA -0.89 -0.03 0.33 -0.75 4.13 2.78 2cwiA1 VAL 98 HB -0.42 0.12 0.14 -0.04 2.12 1.92 2cwiA1 VAL 98 HG13 -1.23 -0.01 -0.19 -0.04 0.97 -0.51 2cwiA1 VAL 98 HG23 -1.70 0.04 -0.04 -0.04 0.95 -0.78 2cwiA1 VAL 99 H -0.00 0.55 -0.23 -0.55 8.24 8.00 2cwiA1 VAL 99 HA -0.12 0.02 0.18 -0.75 4.13 3.46 2cwiA1 VAL 99 HB 0.44 -0.01 -0.00 -0.04 2.12 2.51 2cwiA1 VAL 99 HG13 0.33 0.04 -0.12 -0.04 0.97 1.18 2cwiA1 VAL 99 HG23 0.05 -0.03 -0.05 -0.04 0.95 0.88 2cwiA1 LYS 100 H -0.09 0.29 -0.61 -0.55 8.42 7.45 2cwiA1 LYS 100 HA -0.36 0.03 0.56 -0.75 4.32 3.80 2cwiA1 LYS 100 HB2 0.01 0.21 0.10 -0.04 1.87 2.15 2cwiA1 LYS 100 HB3 0.00 -0.11 0.10 -0.04 1.79 1.75 2cwiA1 LYS 100 HG2 -0.28 -0.10 0.04 -0.04 1.46 1.09 2cwiA1 LYS 100 HG3 -0.01 0.44 0.20 -0.04 1.46 2.04 2cwiA1 LYS 100 HD2 0.06 -0.02 0.04 -0.04 1.69 1.73 2cwiA1 LYS 100 HD3 0.05 -0.08 0.03 -0.04 1.68 1.63 2cwiA1 LYS 100 HE2 0.27 0.07 -0.04 -0.04 2.99 3.25 2cwiA1 LYS 100 HE3 0.13 -0.04 -0.14 -0.04 2.99 2.90 2cwiA1 ASP 101 H -0.01 0.44 -0.23 -0.55 8.40 8.05 2cwiA1 ASP 101 HA 0.04 0.11 0.76 -0.75 4.63 4.78 2cwiA1 ASP 101 HB2 0.02 0.27 0.14 -0.04 2.71 3.09 2cwiA1 ASP 101 HB3 -0.01 -0.15 0.03 -0.04 2.70 2.53 2cwiA1 PRO 102 HA 0.03 0.13 0.15 -0.51 4.44 4.24 2cwiA1 PRO 102 HB2 -0.02 -0.01 0.04 -0.04 2.28 2.24 2cwiA1 PRO 102 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2cwiA1 PRO 102 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 2cwiA1 PRO 102 HG3 0.00 0.08 0.13 -0.04 2.03 2.20 2cwiA1 PRO 102 HD2 -0.04 0.04 0.15 -0.04 3.68 3.78 2cwiA1 PRO 102 HD3 -0.01 0.14 0.26 -0.04 3.65 4.00 2cwiA1 ASN 103 H -0.04 0.07 -0.22 -0.55 8.53 7.80 2cwiA1 ASN 103 HA 0.01 0.11 0.54 -0.75 4.76 4.65 2cwiA1 ASN 103 HB2 -0.08 -0.01 -0.02 -0.04 2.88 2.73 2cwiA1 ASN 103 HB3 -0.07 -0.07 -0.20 -0.04 2.79 2.41 2cwiA1 ASN 103 HD21 -0.04 0.01 -0.05 -0.04 7.03 6.91 2cwiA1 ASN 103 HD22 -0.07 -0.02 -0.04 -0.04 7.74 7.57 2cwiA1 GLY 104 H -0.00 0.58 -0.24 -0.55 8.43 8.22 2cwiA1 GLY 104 HA2 0.07 0.46 0.40 -0.51 4.01 4.43 2cwiA1 GLY 104 HA3 0.12 -0.04 0.28 -0.51 4.01 3.86 2cwiA1 MET 105 H -0.56 0.17 0.17 -0.55 8.47 7.71 2cwiA1 MET 105 HA -0.31 0.10 0.47 -0.75 4.52 4.02 2cwiA1 MET 105 HB2 -2.34 0.04 0.08 -0.04 2.15 -0.11 2cwiA1 MET 105 HB3 -2.25 -0.05 0.07 -0.04 2.03 -0.24 2cwiA1 MET 105 HG2 -1.16 0.02 0.00 -0.04 2.63 1.45 2cwiA1 MET 105 HG3 -2.66 0.07 0.03 -0.04 2.56 -0.05 2cwiA1 MET 105 HE3 -1.42 0.01 -0.10 -0.04 2.10 0.55 2cwiA1 SER 106 H -0.06 0.53 -0.28 -0.55 8.46 8.11 2cwiA1 SER 106 HA 0.39 0.01 0.35 -0.75 4.49 4.48 2cwiA1 SER 106 HB2 0.08 0.22 0.11 -0.04 3.95 4.31 2cwiA1 SER 106 HB3 0.11 -0.06 0.09 -0.04 3.93 4.04 2cwiA1 ALA 107 H -0.22 0.43 -0.64 -0.55 8.40 7.43 2cwiA1 ALA 107 HA -0.19 0.01 0.42 -0.75 4.34 3.82 2cwiA1 ALA 107 HB3 -0.65 -0.00 -0.06 -0.04 1.41 0.66 2cwiA1 TRP 108 H 0.08 0.59 -0.28 -0.55 7.97 7.81 2cwiA1 TRP 108 HA 0.03 0.17 0.93 -0.75 4.62 5.00 2cwiA1 TRP 108 HB2 -0.05 0.13 0.20 -0.04 3.23 3.47 2cwiA1 TRP 108 HB3 0.08 -0.18 0.02 -0.04 3.23 3.11 2cwiA1 TRP 108 HD1 0.03 0.00 -0.00 -0.04 7.22 7.21 2cwiA1 TRP 108 HE1 -0.03 0.40 0.00 -0.04 10.20 10.52 2cwiA1 TRP 108 HE3 -0.51 0.11 0.10 -0.04 7.59 7.25 2cwiA1 TRP 108 HZ2 -0.31 -0.05 -0.04 -0.04 7.44 7.00 2cwiA1 TRP 108 HZ3 -0.47 -0.01 -0.09 -0.04 7.13 6.52 2cwiA1 TRP 108 HH2 -0.15 0.10 0.02 -0.04 7.19 7.12 2cwiA1 VAL 109 H 0.14 0.26 0.04 -0.55 8.24 8.14 2cwiA1 VAL 109 HA 0.12 0.12 0.28 -0.75 4.13 3.89 2cwiA1 VAL 109 HB 0.09 0.01 0.09 -0.04 2.12 2.27 2cwiA1 VAL 109 HG13 0.03 0.00 -0.06 -0.04 0.97 0.90 2cwiA1 VAL 109 HG23 0.05 0.04 0.03 -0.04 0.95 1.03 2cwiA1 ALA 110 H 0.24 0.14 -0.21 -0.55 8.40 8.02 2cwiA1 ALA 110 HA 0.11 0.12 0.31 -0.75 4.34 4.12 2cwiA1 ALA 110 HB3 0.25 0.04 -0.11 -0.04 1.41 1.55 2cwiA1 TRP 111 H 0.37 0.21 -0.32 -0.55 7.97 7.69 2cwiA1 TRP 111 HA -0.03 0.03 0.39 -0.75 4.62 4.25 2cwiA1 TRP 111 HB2 -0.05 -0.04 0.08 -0.04 3.23 3.17 2cwiA1 TRP 111 HB3 0.07 0.32 0.14 -0.04 3.23 3.72 2cwiA1 TRP 111 HD1 -0.19 0.03 -0.02 -0.04 7.22 7.00 2cwiA1 TRP 111 HE1 -0.18 -0.04 -0.09 -0.04 10.20 9.85 2cwiA1 TRP 111 HE3 -0.02 0.14 -0.33 -0.04 7.59 7.34 2cwiA1 TRP 111 HZ2 0.03 0.02 -0.05 -0.04 7.44 7.40 2cwiA1 TRP 111 HZ3 -0.00 0.03 -0.14 -0.04 7.13 6.98 2cwiA1 TRP 111 HH2 0.08 0.06 -0.04 -0.04 7.19 7.25 2cwiA1 VAL 112 H 0.28 0.50 -0.06 -0.55 8.24 8.41 2cwiA1 VAL 112 HA -0.42 -0.03 0.48 -0.75 4.13 3.40 2cwiA1 VAL 112 HB 0.02 0.14 0.14 -0.04 2.12 2.38 2cwiA1 VAL 112 HG13 -0.07 -0.01 -0.08 -0.04 0.97 0.78 2cwiA1 VAL 112 HG23 0.26 0.06 0.03 -0.04 0.95 1.26 2cwiA1 LYS 113 H -0.15 0.47 -0.26 -0.55 8.42 7.93 2cwiA1 LYS 113 HA -0.31 0.07 0.39 -0.75 4.32 3.72 2cwiA1 LYS 113 HB2 -0.37 0.04 0.11 -0.04 1.87 1.61 2cwiA1 LYS 113 HB3 -0.72 -0.03 0.00 -0.04 1.79 1.01 2cwiA1 LYS 113 HG2 -0.18 -0.03 -0.02 -0.04 1.46 1.19 2cwiA1 LYS 113 HG3 -0.11 0.12 0.02 -0.04 1.46 1.44 2cwiA1 LYS 113 HD2 -0.12 -0.01 -0.02 -0.04 1.69 1.50 2cwiA1 LYS 113 HD3 -0.05 -0.03 -0.03 -0.04 1.68 1.52 2cwiA1 LYS 113 HE2 0.00 -0.02 -0.15 -0.04 2.99 2.79 2cwiA1 LYS 113 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.90 2cwiA1 HIS 114 H -0.33 0.26 -0.20 -0.55 8.41 7.59 2cwiA1 HIS 114 HA -0.44 0.17 0.63 -0.75 4.63 4.24 2cwiA1 HIS 114 HB2 -0.68 0.19 0.11 -0.04 3.26 2.84 2cwiA1 HIS 114 HB3 -2.01 -0.07 0.10 -0.04 3.20 1.18 2cwiA1 HIS 114 HD2 -0.01 0.00 0.02 -0.04 6.97 6.94 2cwiA1 HIS 114 HE1 -0.07 -0.01 -0.05 -0.04 7.75 7.57 2cwiA1 CYS 115 H -0.50 0.28 0.02 -0.55 8.50 7.76 2cwiA1 CYS 115 HA -0.31 0.15 0.87 -0.75 4.58 4.54 2cwiA1 CYS 115 HB2 -0.96 0.08 0.08 -0.04 2.97 2.14 2cwiA1 CYS 115 HB3 -0.24 -0.06 -0.07 -0.04 2.97 2.56 2cwiA1 LYS 116 H -1.00 0.59 0.21 -0.55 8.42 7.67 2cwiA1 LYS 116 HA -0.89 0.01 0.27 -0.75 4.32 2.95 2cwiA1 LYS 116 HB2 -2.34 -0.06 0.01 -0.04 1.87 -0.56 2cwiA1 LYS 116 HB3 -0.81 0.15 0.22 -0.04 1.79 1.31 2cwiA1 LYS 116 HG2 -0.32 0.04 -0.24 -0.04 1.46 0.90 2cwiA1 LYS 116 HG3 -0.32 -0.03 0.02 -0.04 1.46 1.09 2cwiA1 LYS 116 HD2 -0.04 -0.04 -0.02 -0.04 1.69 1.55 2cwiA1 LYS 116 HD3 -0.24 0.02 0.02 -0.04 1.68 1.45 2cwiA1 LYS 116 HE2 -0.09 0.01 -0.05 -0.04 2.99 2.82 2cwiA1 LYS 116 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2cwiA1 GLY 117 H -0.38 0.11 -0.29 -0.55 8.43 7.32 2cwiA1 GLY 117 HA2 -0.17 0.08 0.28 -0.51 4.01 3.69 2cwiA1 GLY 117 HA3 -0.19 0.04 0.23 -0.51 4.01 3.57 2cwiA1 LYS 118 H -0.21 0.47 -0.55 -0.55 8.42 7.57 2cwiA1 LYS 118 HA -0.08 0.06 0.33 -0.75 4.32 3.87 2cwiA1 LYS 118 HB2 -0.16 0.15 0.00 -0.04 1.87 1.82 2cwiA1 LYS 118 HB3 -0.08 -0.03 -0.11 -0.04 1.79 1.53 2cwiA1 LYS 118 HG2 -0.13 -0.03 -0.32 -0.04 1.46 0.94 2cwiA1 LYS 118 HG3 -0.21 -0.00 -0.35 -0.04 1.46 0.85 2cwiA1 LYS 118 HD2 -0.07 -0.06 -0.01 -0.04 1.69 1.52 2cwiA1 LYS 118 HD3 -0.05 -0.07 -0.04 -0.04 1.68 1.48 2cwiA1 LYS 118 HE2 -0.05 -0.09 -0.00 -0.04 2.99 2.81 2cwiA1 LYS 118 HE3 -0.18 0.06 0.01 -0.04 2.99 2.83 2cwiA1 ASP 119 H -0.03 0.18 0.15 -0.55 8.40 8.15 2cwiA1 ASP 119 HA -0.01 0.10 0.77 -0.75 4.63 4.74 2cwiA1 ASP 119 HB2 -0.01 0.10 0.14 -0.04 2.71 2.90 2cwiA1 ASP 119 HB3 0.00 0.01 0.21 -0.04 2.70 2.89 2cwiA1 LEU 120 H 0.00 0.30 0.11 -0.55 8.37 8.24 2cwiA1 LEU 120 HA 0.06 0.24 0.78 -0.75 4.35 4.68 2cwiA1 LEU 120 HB2 0.02 0.03 0.03 -0.04 1.64 1.68 2cwiA1 LEU 120 HB3 0.03 -0.13 0.13 -0.04 1.64 1.63 2cwiA1 LEU 120 HG -0.07 0.22 -0.18 -0.04 1.64 1.57 2cwiA1 LEU 120 HD13 -0.11 -0.00 -0.16 -0.04 0.93 0.62 2cwiA1 LEU 120 HD23 -0.23 0.03 -0.14 -0.04 0.89 0.51 2cwiA1 SER 121 H 0.04 0.17 -0.28 -0.55 8.46 7.85 2cwiA1 SER 121 HA 0.06 0.07 0.24 -0.75 4.49 4.12 2cwiA1 SER 121 HB2 0.04 0.06 0.09 -0.04 3.95 4.09 2cwiA1 SER 121 HB3 0.03 0.01 0.09 -0.04 3.93 4.02 2cwiA1 LYS 122 H 0.09 0.12 -0.42 -0.55 8.42 7.66 2cwiA1 LYS 122 HA 0.06 0.24 0.81 -0.75 4.32 4.67 2cwiA1 LYS 122 HB2 0.07 0.06 -0.01 -0.04 1.87 1.95 2cwiA1 LYS 122 HB3 0.05 0.01 0.12 -0.04 1.79 1.92 2cwiA1 LYS 122 HG2 0.04 -0.04 -0.13 -0.04 1.46 1.29 2cwiA1 LYS 122 HG3 0.03 0.05 -0.04 -0.04 1.46 1.46 2cwiA1 LYS 122 HD2 0.03 0.01 -0.03 -0.04 1.69 1.66 2cwiA1 LYS 122 HD3 0.04 0.18 -0.47 -0.04 1.68 1.39 2cwiA1 LYS 122 HE2 0.02 0.02 -0.06 -0.04 2.99 2.93 2cwiA1 LYS 122 HE3 0.03 0.04 -0.06 -0.04 2.99 2.95 2cwiA1 TYR 123 H 0.21 0.40 -0.23 -0.55 8.29 8.12 2cwiA1 TYR 123 HA 0.06 0.10 0.22 -0.75 4.56 4.18 2cwiA1 TYR 123 HB2 0.07 0.01 0.12 -0.04 3.06 3.21 2cwiA1 TYR 123 HB3 0.07 0.05 0.15 -0.04 2.98 3.21 2cwiA1 TYR 123 HD2 0.10 -0.03 -0.03 -0.04 7.15 7.15 2cwiA1 TYR 123 HE2 0.16 -0.02 -0.08 -0.04 6.85 6.87 2cwiA1 LEU 124 H 0.14 0.16 -0.18 -0.55 8.37 7.94 2cwiA1 LEU 124 HA -0.09 0.17 0.86 -0.75 4.35 4.53 2cwiA1 LEU 124 HB2 0.08 0.06 -0.01 -0.04 1.64 1.73 2cwiA1 LEU 124 HB3 0.04 0.01 0.11 -0.04 1.64 1.76 2cwiA1 LEU 124 HG 0.27 -0.05 -0.09 -0.04 1.64 1.73 2cwiA1 LEU 124 HD13 0.14 0.00 -0.16 -0.04 0.93 0.87 2cwiA1 LEU 124 HD23 0.03 0.03 -0.17 -0.04 0.89 0.75 2cwiA1 ALA 125 H 0.02 0.47 -0.40 -0.55 8.40 7.94 2cwiA1 ALA 125 HA 0.02 0.11 0.34 -0.75 4.34 4.05 2cwiA1 ALA 125 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 2cwiA1 SER 126 H -0.03 0.12 -0.18 -0.55 8.46 7.82 2cwiA1 SER 126 HA -0.01 0.13 0.52 -0.75 4.49 4.37 2cwiA1 SER 126 HB2 -0.02 0.00 0.10 -0.04 3.95 3.99 2cwiA1 SER 126 HB3 -0.03 0.01 0.07 -0.04 3.93 3.95 2cwiA1 CYS 127 H -0.02 0.27 -0.65 -0.55 8.50 7.56 2cwiA1 CYS 127 HA -0.02 -0.04 0.18 -0.75 4.58 3.93 2cwiA1 CYS 127 HB2 -0.00 0.20 0.03 -0.04 2.97 3.15 2cwiA1 CYS 127 HB3 -0.01 0.02 -0.16 -0.04 2.97 2.77 2cwiA1 ASN 128 H -0.01 0.11 0.15 -0.55 8.53 8.23 2cwiA1 ASN 128 HA 0.00 0.13 0.78 -0.75 4.76 4.91 2cwiA1 ASN 128 HB2 -0.01 -0.03 0.18 -0.04 2.88 2.98 2cwiA1 ASN 128 HB3 -0.00 0.00 0.03 -0.04 2.79 2.78 2cwiA1 ASN 128 HD21 -0.01 0.03 0.03 -0.04 7.03 7.05 2cwiA1 ASN 128 HD22 -0.01 -0.06 0.07 -0.04 7.74 7.70 2cwiA1 LEU 129 H 0.01 0.20 -0.01 -0.55 8.37 8.02 2cwiA1 LEU 129 HA 0.01 0.20 0.59 -0.75 4.35 4.40 2cwiA1 LEU 129 HB2 0.02 0.10 -0.21 -0.04 1.64 1.51 2cwiA1 LEU 129 HB3 0.02 0.01 -0.02 -0.04 1.64 1.62 2cwiA1 LEU 129 HG 0.02 0.03 -0.14 -0.04 1.64 1.51 2cwiA1 LEU 129 HD13 0.01 0.00 -0.27 -0.04 0.93 0.62 2cwiA1 LEU 129 HD23 0.04 -0.00 -0.10 -0.04 0.89 0.79