============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 9 0.840 29.601 -7.466 4.978 -99.200 -91.000 TYR 24 0.840 25.197 6.144 -13.550 -99.200 -91.000 TRP 32 1.040 22.960 -4.551 13.470 -99.200 -91.000 TRP6 32 1.020 23.746 -2.824 14.882 -99.200 -91.000 PHE 75 1.000 17.468 7.780 12.988 -99.200 -91.000 TYR 81 0.840 15.593 7.712 4.594 -99.200 -91.000 HIS 85 0.900 12.309 -7.567 12.160 -99.200 -91.000 PHE 87 1.000 10.058 -9.494 15.645 -99.200 -91.000 HIS 110 0.900 13.921 -15.225 6.673 -99.200 -91.000 PHE 116 1.000 6.701 -18.568 14.935 -99.200 -91.000 PHE 124 1.000 4.203 -8.100 11.667 -99.200 -91.000 PHE 134 1.000 11.511 7.475 2.774 -99.200 -91.000 TYR 148 0.840 -1.243 -9.087 -0.377 -99.200 -91.000 TYR 181 0.840 13.528 5.224 -2.808 -99.200 -91.000 TYR 189 0.840 27.750 -6.457 -2.890 -99.200 -91.000 TYR 202 0.840 19.737 6.521 -13.678 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2czdA1 MET 1 HA 0.13 -0.07 0.23 -0.75 4.52 4.06 2czdA1 MET 1 HB2 -0.28 0.14 0.14 -0.04 2.15 2.10 2czdA1 MET 1 HB3 0.23 -0.10 -0.06 -0.04 2.03 2.06 2czdA1 MET 1 HG2 0.04 -0.02 0.02 -0.04 2.63 2.63 2czdA1 MET 1 HG3 -0.12 0.06 0.07 -0.04 2.56 2.53 2czdA1 MET 1 HE3 -0.59 0.01 0.00 -0.04 2.10 1.48 2czdA1 ILE 2 H 0.19 0.17 0.17 -0.55 8.25 8.23 2czdA1 ILE 2 HA 0.14 0.26 0.96 -0.75 4.18 4.78 2czdA1 ILE 2 HB 0.15 0.08 0.25 -0.04 1.89 2.32 2czdA1 ILE 2 HG12 0.10 -0.04 -0.07 -0.04 1.49 1.44 2czdA1 ILE 2 HG13 0.16 0.03 -0.10 -0.04 1.21 1.26 2czdA1 ILE 2 HG23 0.08 -0.04 -0.23 -0.04 0.93 0.70 2czdA1 ILE 2 HD13 0.17 0.05 -0.02 -0.04 0.88 1.04 2czdA1 VAL 3 H 0.11 0.74 0.29 -0.55 8.24 8.82 2czdA1 VAL 3 HA 0.04 0.19 0.90 -0.75 4.13 4.49 2czdA1 VAL 3 HB 0.04 -0.08 -0.07 -0.04 2.12 1.97 2czdA1 VAL 3 HG13 -0.03 -0.03 -0.41 -0.04 0.97 0.45 2czdA1 VAL 3 HG23 -0.09 0.02 -0.26 -0.04 0.95 0.58 2czdA1 LEU 4 H 0.04 0.70 0.27 -0.55 8.37 8.83 2czdA1 LEU 4 HA 0.06 0.22 0.84 -0.75 4.35 4.72 2czdA1 LEU 4 HB2 0.06 0.06 0.03 -0.04 1.64 1.75 2czdA1 LEU 4 HB3 0.04 0.02 0.22 -0.04 1.64 1.87 2czdA1 LEU 4 HG 0.07 -0.12 -0.49 -0.04 1.64 1.07 2czdA1 LEU 4 HD13 0.12 0.05 -0.03 -0.04 0.93 1.03 2czdA1 LEU 4 HD23 0.05 0.01 -0.13 -0.04 0.89 0.78 2czdA1 ALA 5 H 0.08 0.76 0.27 -0.55 8.40 8.97 2czdA1 ALA 5 HA 0.04 0.11 0.59 -0.75 4.34 4.32 2czdA1 ALA 5 HB3 0.10 -0.05 -0.00 -0.04 1.41 1.42 2czdA1 LEU 6 H -0.00 0.64 0.17 -0.55 8.37 8.64 2czdA1 LEU 6 HA -0.09 0.06 0.39 -0.75 4.35 3.97 2czdA1 LEU 6 HB2 -0.02 0.06 0.02 -0.04 1.64 1.66 2czdA1 LEU 6 HB3 -0.05 0.03 0.16 -0.04 1.64 1.74 2czdA1 LEU 6 HG -0.12 -0.09 0.06 -0.04 1.64 1.44 2czdA1 LEU 6 HD13 -0.07 0.01 -0.04 -0.04 0.93 0.80 2czdA1 LEU 6 HD23 -0.03 0.03 -0.06 -0.04 0.89 0.78 2czdA1 ASP 7 H -0.43 0.46 0.02 -0.55 8.40 7.90 2czdA1 ASP 7 HA -0.35 0.07 0.48 -0.75 4.63 4.08 2czdA1 ASP 7 HB2 -0.18 0.01 0.12 -0.04 2.71 2.62 2czdA1 ASP 7 HB3 -0.11 -0.01 0.10 -0.04 2.70 2.64 2czdA1 VAL 8 H -0.52 0.61 -0.33 -0.55 8.24 7.45 2czdA1 VAL 8 HA -0.56 0.09 0.63 -0.75 4.13 3.53 2czdA1 VAL 8 HB -0.28 0.03 -0.00 -0.04 2.12 1.83 2czdA1 VAL 8 HG13 -0.14 0.01 -0.22 -0.04 0.97 0.58 2czdA1 VAL 8 HG23 -0.49 0.01 -0.23 -0.04 0.95 0.21 2czdA1 TYR 9 H -0.34 0.19 0.02 -0.55 8.29 7.60 2czdA1 TYR 9 HA -0.04 0.20 0.51 -0.75 4.56 4.47 2czdA1 TYR 9 HB2 -0.02 0.04 0.00 -0.04 3.06 3.04 2czdA1 TYR 9 HB3 -0.01 0.07 0.02 -0.04 2.98 3.02 2czdA1 TYR 9 HD2 -0.02 0.05 -0.21 -0.04 7.15 6.93 2czdA1 TYR 9 HE2 -0.02 -0.01 -0.10 -0.04 6.85 6.68 2czdA1 GLU 10 H -0.03 0.11 -0.24 -0.55 8.60 7.89 2czdA1 GLU 10 HA 0.03 0.20 0.72 -0.75 4.29 4.49 2czdA1 GLU 10 HB2 -0.01 -0.06 0.15 -0.04 2.09 2.12 2czdA1 GLU 10 HB3 0.01 0.03 0.08 -0.04 1.99 2.06 2czdA1 GLU 10 HG2 0.01 0.07 0.01 -0.04 2.34 2.39 2czdA1 GLU 10 HG3 0.03 0.09 -0.07 -0.04 2.34 2.36 2czdA1 GLY 11 H 0.02 0.31 0.05 -0.55 8.43 8.26 2czdA1 GLY 11 HA2 0.00 0.11 0.25 -0.51 4.01 3.86 2czdA1 GLY 11 HA3 0.01 0.14 0.31 -0.51 4.01 3.96 2czdA1 GLU 12 H 0.00 0.12 -0.14 -0.55 8.60 8.03 2czdA1 GLU 12 HA -0.01 0.16 0.53 -0.75 4.29 4.22 2czdA1 GLU 12 HB2 -0.00 0.00 0.00 -0.04 2.09 2.05 2czdA1 GLU 12 HB3 -0.00 0.07 0.06 -0.04 1.99 2.08 2czdA1 GLU 12 HG2 0.00 -0.07 0.05 -0.04 2.34 2.29 2czdA1 GLU 12 HG3 0.00 0.07 0.02 -0.04 2.34 2.38 2czdA1 ARG 13 H -0.01 0.13 -0.25 -0.55 8.46 7.78 2czdA1 ARG 13 HA -0.01 0.11 0.51 -0.75 4.34 4.19 2czdA1 ARG 13 HB2 -0.01 -0.04 0.08 -0.04 1.90 1.88 2czdA1 ARG 13 HB3 -0.04 0.05 0.04 -0.04 1.80 1.81 2czdA1 ARG 13 HG2 -0.03 0.02 -0.09 -0.04 1.67 1.53 2czdA1 ARG 13 HG3 -0.01 0.03 0.06 -0.04 1.67 1.71 2czdA1 ARG 13 HD2 -0.01 0.07 0.00 -0.04 3.22 3.24 2czdA1 ARG 13 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 2czdA1 ALA 14 H -0.04 0.47 -0.18 -0.55 8.40 8.11 2czdA1 ALA 14 HA -0.08 -0.01 0.40 -0.75 4.34 3.91 2czdA1 ALA 14 HB3 -0.06 0.08 0.05 -0.04 1.41 1.44 2czdA1 ILE 15 H -0.02 0.50 -0.16 -0.55 8.25 8.02 2czdA1 ILE 15 HA -0.01 0.04 0.38 -0.75 4.18 3.83 2czdA1 ILE 15 HB -0.01 0.04 0.18 -0.04 1.89 2.06 2czdA1 ILE 15 HG12 -0.01 0.01 -0.06 -0.04 1.49 1.39 2czdA1 ILE 15 HG13 -0.01 0.06 0.05 -0.04 1.21 1.28 2czdA1 ILE 15 HG23 -0.01 0.01 -0.15 -0.04 0.93 0.74 2czdA1 ILE 15 HD13 -0.01 -0.03 -0.08 -0.04 0.88 0.73 2czdA1 LYS 16 H -0.01 0.47 -0.20 -0.55 8.42 8.13 2czdA1 LYS 16 HA -0.00 0.04 0.38 -0.75 4.32 3.98 2czdA1 LYS 16 HB2 -0.00 0.01 0.14 -0.04 1.87 1.98 2czdA1 LYS 16 HB3 -0.00 0.06 0.20 -0.04 1.79 2.00 2czdA1 LYS 16 HG2 0.00 0.01 -0.22 -0.04 1.46 1.21 2czdA1 LYS 16 HG3 0.00 -0.01 0.03 -0.04 1.46 1.44 2czdA1 LYS 16 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 2czdA1 LYS 16 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 2czdA1 LYS 16 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 2czdA1 LYS 16 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 2czdA1 ILE 17 H -0.01 0.54 -0.18 -0.55 8.25 8.05 2czdA1 ILE 17 HA 0.02 0.01 0.40 -0.75 4.18 3.86 2czdA1 ILE 17 HB -0.01 0.07 0.14 -0.04 1.89 2.05 2czdA1 ILE 17 HG12 0.02 0.00 0.04 -0.04 1.49 1.51 2czdA1 ILE 17 HG13 0.00 0.05 0.08 -0.04 1.21 1.30 2czdA1 ILE 17 HG23 0.06 -0.03 -0.15 -0.04 0.93 0.77 2czdA1 ILE 17 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.80 2czdA1 ALA 18 H -0.00 0.62 -0.12 -0.55 8.40 8.35 2czdA1 ALA 18 HA 0.02 -0.05 0.28 -0.75 4.34 3.84 2czdA1 ALA 18 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 2czdA1 LYS 19 H 0.00 0.69 -0.15 -0.55 8.42 8.42 2czdA1 LYS 19 HA -0.00 0.08 0.39 -0.75 4.32 4.04 2czdA1 LYS 19 HB2 0.00 0.06 0.12 -0.04 1.87 2.01 2czdA1 LYS 19 HB3 -0.00 -0.04 0.01 -0.04 1.79 1.73 2czdA1 LYS 19 HG2 -0.00 0.16 -0.02 -0.04 1.46 1.55 2czdA1 LYS 19 HG3 -0.00 0.08 0.03 -0.04 1.46 1.53 2czdA1 LYS 19 HD2 -0.00 -0.06 -0.03 -0.04 1.69 1.56 2czdA1 LYS 19 HD3 -0.00 -0.07 -0.14 -0.04 1.68 1.43 2czdA1 LYS 19 HE2 -0.00 -0.08 -0.01 -0.04 2.99 2.86 2czdA1 LYS 19 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2czdA1 SER 20 H 0.01 0.42 -0.27 -0.55 8.46 8.08 2czdA1 SER 20 HA 0.02 0.05 0.43 -0.75 4.49 4.24 2czdA1 SER 20 HB2 0.02 -0.15 0.11 -0.04 3.95 3.89 2czdA1 SER 20 HB3 0.02 0.05 0.14 -0.04 3.93 4.09 2czdA1 VAL 21 H 0.03 0.44 -0.27 -0.55 8.24 7.90 2czdA1 VAL 21 HA 0.12 0.15 0.83 -0.75 4.13 4.48 2czdA1 VAL 21 HB 0.08 -0.07 0.03 -0.04 2.12 2.12 2czdA1 VAL 21 HG13 0.04 0.02 -0.34 -0.04 0.97 0.65 2czdA1 VAL 21 HG23 0.05 0.03 -0.17 -0.04 0.95 0.82 2czdA1 LYS 22 H 0.02 0.39 -0.21 -0.55 8.42 8.05 2czdA1 LYS 22 HA 0.01 -0.05 0.23 -0.75 4.32 3.76 2czdA1 LYS 22 HB2 -0.02 0.08 0.09 -0.04 1.87 1.98 2czdA1 LYS 22 HB3 -0.00 0.08 0.15 -0.04 1.79 1.97 2czdA1 LYS 22 HG2 -0.02 0.12 0.10 -0.04 1.46 1.62 2czdA1 LYS 22 HG3 -0.05 -0.05 -0.08 -0.04 1.46 1.24 2czdA1 LYS 22 HD2 -0.02 0.16 0.15 -0.04 1.69 1.94 2czdA1 LYS 22 HD3 -0.01 -0.05 0.18 -0.04 1.68 1.77 2czdA1 LYS 22 HE2 -0.02 -0.00 0.08 -0.04 2.99 3.02 2czdA1 LYS 22 HE3 -0.02 0.05 0.10 -0.04 2.99 3.08 2czdA1 ASP 23 H -0.09 0.12 -0.33 -0.55 8.40 7.55 2czdA1 ASP 23 HA -0.18 0.19 0.50 -0.75 4.63 4.39 2czdA1 ASP 23 HB2 -0.40 -0.02 0.03 -0.04 2.71 2.28 2czdA1 ASP 23 HB3 -0.36 -0.01 0.14 -0.04 2.70 2.43 2czdA1 TYR 24 H -0.03 0.51 -0.31 -0.55 8.29 7.91 2czdA1 TYR 24 HA -0.45 0.19 0.87 -0.75 4.56 4.42 2czdA1 TYR 24 HB2 -0.09 0.06 -0.01 -0.04 3.06 2.98 2czdA1 TYR 24 HB3 -0.15 -0.03 -0.01 -0.04 2.98 2.75 2czdA1 TYR 24 HD2 -0.54 0.03 -0.01 -0.04 7.15 6.59 2czdA1 TYR 24 HE2 -0.11 -0.01 -0.02 -0.04 6.85 6.66 2czdA1 ILE 25 H 0.00 0.40 -0.07 -0.55 8.25 8.04 2czdA1 ILE 25 HA 0.12 0.09 1.04 -0.75 4.18 4.67 2czdA1 ILE 25 HB 0.07 0.01 0.07 -0.04 1.89 1.99 2czdA1 ILE 25 HG12 0.03 0.07 -0.06 -0.04 1.49 1.49 2czdA1 ILE 25 HG13 0.03 0.06 -0.31 -0.04 1.21 0.96 2czdA1 ILE 25 HG23 0.08 -0.01 -0.23 -0.04 0.93 0.73 2czdA1 ILE 25 HD13 0.03 -0.02 -0.19 -0.04 0.88 0.67 2czdA1 SER 26 H 0.12 0.64 0.37 -0.55 8.46 9.04 2czdA1 SER 26 HA 0.10 0.21 0.82 -0.75 4.49 4.86 2czdA1 SER 26 HB2 0.27 0.01 -0.06 -0.04 3.95 4.12 2czdA1 SER 26 HB3 0.26 -0.02 -0.05 -0.04 3.93 4.07 2czdA1 MET 27 H 0.05 0.30 0.30 -0.55 8.47 8.58 2czdA1 MET 27 HA 0.01 0.30 0.63 -0.75 4.52 4.70 2czdA1 MET 27 HB2 -0.12 -0.14 -0.16 -0.04 2.15 1.70 2czdA1 MET 27 HB3 -0.06 -0.01 -0.15 -0.04 2.03 1.77 2czdA1 MET 27 HG2 -0.02 0.11 -0.07 -0.04 2.63 2.61 2czdA1 MET 27 HG3 -0.10 -0.05 -0.63 -0.04 2.56 1.74 2czdA1 MET 27 HE3 -0.41 0.02 -0.17 -0.04 2.10 1.50 2czdA1 ILE 28 H -0.00 0.76 0.28 -0.55 8.25 8.75 2czdA1 ILE 28 HA 0.01 0.12 0.95 -0.75 4.18 4.50 2czdA1 ILE 28 HB -0.01 0.06 0.07 -0.04 1.89 1.98 2czdA1 ILE 28 HG12 0.01 -0.04 -0.05 -0.04 1.49 1.38 2czdA1 ILE 28 HG13 0.01 -0.01 -0.35 -0.04 1.21 0.83 2czdA1 ILE 28 HG23 -0.01 -0.03 -0.17 -0.04 0.93 0.67 2czdA1 ILE 28 HD13 -0.00 0.03 -0.13 -0.04 0.88 0.73 2czdA1 LYS 29 H -0.00 0.88 0.30 -0.55 8.42 9.04 2czdA1 LYS 29 HA -0.04 0.26 1.04 -0.75 4.32 4.83 2czdA1 LYS 29 HB2 -0.03 0.00 -0.18 -0.04 1.87 1.62 2czdA1 LYS 29 HB3 -0.00 -0.06 0.01 -0.04 1.79 1.69 2czdA1 LYS 29 HG2 -0.03 -0.04 -0.31 -0.04 1.46 1.03 2czdA1 LYS 29 HG3 -0.05 0.03 -0.14 -0.04 1.46 1.25 2czdA1 LYS 29 HD2 -0.03 -0.04 -0.17 -0.04 1.69 1.41 2czdA1 LYS 29 HD3 -0.03 0.04 -0.20 -0.04 1.68 1.45 2czdA1 LYS 29 HE2 0.01 -0.01 -0.16 -0.04 2.99 2.80 2czdA1 LYS 29 HE3 0.02 -0.02 -0.16 -0.04 2.99 2.79 2czdA1 VAL 30 H -0.07 0.71 0.37 -0.55 8.24 8.70 2czdA1 VAL 30 HA -0.03 0.17 0.92 -0.75 4.13 4.44 2czdA1 VAL 30 HB -0.04 -0.03 0.01 -0.04 2.12 2.01 2czdA1 VAL 30 HG13 -0.04 0.03 -0.21 -0.04 0.97 0.72 2czdA1 VAL 30 HG23 -0.12 0.03 -0.08 -0.04 0.95 0.75 2czdA1 ASN 31 H 0.03 0.11 0.11 -0.55 8.53 8.23 2czdA1 ASN 31 HA -0.16 0.34 0.98 -0.75 4.76 5.16 2czdA1 ASN 31 HB2 0.04 0.00 0.17 -0.04 2.88 3.05 2czdA1 ASN 31 HB3 0.02 0.04 -0.11 -0.04 2.79 2.70 2czdA1 ASN 31 HD21 0.32 0.01 -0.07 -0.04 7.03 7.25 2czdA1 ASN 31 HD22 0.12 0.04 -0.06 -0.04 7.74 7.81 2czdA1 TRP 32 H 0.09 0.26 0.14 -0.55 7.97 7.91 2czdA1 TRP 32 HA -0.04 0.07 0.33 -0.75 4.62 4.23 2czdA1 TRP 32 HB2 -0.05 0.03 0.14 -0.04 3.23 3.31 2czdA1 TRP 32 HB3 -0.05 0.02 -0.03 -0.04 3.23 3.12 2czdA1 TRP 32 HD1 -0.02 0.04 0.07 -0.04 7.22 7.26 2czdA1 TRP 32 HE1 -0.02 0.20 0.04 -0.04 10.20 10.37 2czdA1 TRP 32 HE3 -0.04 -0.08 -0.01 -0.04 7.59 7.43 2czdA1 TRP 32 HZ2 -0.04 -0.01 -0.04 -0.04 7.44 7.31 2czdA1 TRP 32 HZ3 -0.04 0.01 -0.05 -0.04 7.13 7.01 2czdA1 TRP 32 HH2 -0.04 0.02 -0.03 -0.04 7.19 7.09 2czdA1 PRO 33 HA -0.10 0.10 0.41 -0.51 4.44 4.35 2czdA1 PRO 33 HB2 -0.97 -0.02 -0.03 -0.04 2.28 1.22 2czdA1 PRO 33 HB3 -0.78 0.08 0.02 -0.04 2.02 1.30 2czdA1 PRO 33 HG2 -0.21 0.06 0.01 -0.04 2.03 1.85 2czdA1 PRO 33 HG3 -0.14 0.09 0.02 -0.04 2.03 1.95 2czdA1 PRO 33 HD2 0.05 0.02 -0.02 -0.04 3.68 3.69 2czdA1 PRO 33 HD3 0.16 0.12 0.11 -0.04 3.65 3.99 2czdA1 LEU 34 H 0.11 0.11 -0.32 -0.55 8.37 7.72 2czdA1 LEU 34 HA 0.21 0.10 0.46 -0.75 4.35 4.36 2czdA1 LEU 34 HB2 0.24 0.02 0.04 -0.04 1.64 1.90 2czdA1 LEU 34 HB3 0.08 -0.00 0.10 -0.04 1.64 1.78 2czdA1 LEU 34 HG 0.03 -0.00 -0.25 -0.04 1.64 1.38 2czdA1 LEU 34 HD13 0.05 0.04 0.00 -0.04 0.93 0.99 2czdA1 LEU 34 HD23 -0.01 0.03 0.01 -0.04 0.89 0.88 2czdA1 ILE 35 H 0.06 0.43 -0.12 -0.55 8.25 8.07 2czdA1 ILE 35 HA 0.04 0.08 0.22 -0.75 4.18 3.77 2czdA1 ILE 35 HB 0.17 0.06 0.08 -0.04 1.89 2.15 2czdA1 ILE 35 HG12 -0.07 0.00 -0.09 -0.04 1.49 1.30 2czdA1 ILE 35 HG13 -0.07 -0.00 -0.10 -0.04 1.21 1.00 2czdA1 ILE 35 HG23 0.14 -0.02 -0.19 -0.04 0.93 0.82 2czdA1 ILE 35 HD13 -0.40 -0.01 -0.20 -0.04 0.88 0.22 2czdA1 LEU 36 H 0.12 0.64 -0.17 -0.55 8.37 8.41 2czdA1 LEU 36 HA 0.07 0.02 0.41 -0.75 4.35 4.10 2czdA1 LEU 36 HB2 0.01 0.05 0.11 -0.04 1.64 1.78 2czdA1 LEU 36 HB3 0.00 -0.02 0.02 -0.04 1.64 1.61 2czdA1 LEU 36 HG 0.18 0.11 -0.01 -0.04 1.64 1.88 2czdA1 LEU 36 HD13 -0.06 -0.03 -0.09 -0.04 0.93 0.71 2czdA1 LEU 36 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 2czdA1 GLY 37 H 0.04 0.42 -0.16 -0.55 8.43 8.19 2czdA1 GLY 37 HA2 0.02 0.04 0.51 -0.51 4.01 4.07 2czdA1 GLY 37 HA3 0.04 0.08 0.41 -0.51 4.01 4.03 2czdA1 SER 38 H 0.04 0.53 0.03 -0.55 8.46 8.52 2czdA1 SER 38 HA 0.02 0.19 1.04 -0.75 4.49 4.99 2czdA1 SER 38 HB2 0.02 0.12 0.08 -0.04 3.95 4.12 2czdA1 SER 38 HB3 0.01 -0.05 0.15 -0.04 3.93 4.00 2czdA1 GLY 39 H 0.04 0.38 -0.14 -0.55 8.43 8.15 2czdA1 GLY 39 HA2 0.04 0.07 0.43 -0.51 4.01 4.03 2czdA1 GLY 39 HA3 0.02 0.11 0.75 -0.51 4.01 4.38 2czdA1 VAL 40 H 0.03 0.19 0.16 -0.55 8.24 8.07 2czdA1 VAL 40 HA -0.00 0.03 0.33 -0.75 4.13 3.74 2czdA1 VAL 40 HB 0.04 0.00 0.11 -0.04 2.12 2.24 2czdA1 VAL 40 HG13 0.01 0.02 -0.06 -0.04 0.97 0.91 2czdA1 VAL 40 HG23 -0.04 0.01 0.02 -0.04 0.95 0.90 2czdA1 ASP 41 H 0.01 0.10 -0.37 -0.55 8.40 7.58 2czdA1 ASP 41 HA -0.01 0.13 0.43 -0.75 4.63 4.43 2czdA1 ASP 41 HB2 0.00 -0.00 0.09 -0.04 2.71 2.76 2czdA1 ASP 41 HB3 0.00 0.08 -0.01 -0.04 2.70 2.73 2czdA1 ILE 42 H -0.00 0.57 -0.47 -0.55 8.25 7.80 2czdA1 ILE 42 HA -0.01 0.01 0.34 -0.75 4.18 3.77 2czdA1 ILE 42 HB 0.00 0.08 -0.01 -0.04 1.89 1.93 2czdA1 ILE 42 HG12 0.00 -0.04 -0.05 -0.04 1.49 1.36 2czdA1 ILE 42 HG13 -0.01 -0.01 -0.10 -0.04 1.21 1.05 2czdA1 ILE 42 HG23 -0.01 0.02 -0.21 -0.04 0.93 0.69 2czdA1 ILE 42 HD13 -0.00 0.00 0.02 -0.04 0.88 0.86 2czdA1 ILE 43 H -0.02 0.49 -0.35 -0.55 8.25 7.81 2czdA1 ILE 43 HA -0.03 -0.02 0.34 -0.75 4.18 3.72 2czdA1 ILE 43 HB -0.04 0.19 0.06 -0.04 1.89 2.06 2czdA1 ILE 43 HG12 -0.07 -0.06 -0.10 -0.04 1.49 1.22 2czdA1 ILE 43 HG13 -0.06 -0.08 -0.04 -0.04 1.21 0.99 2czdA1 ILE 43 HG23 -0.04 0.02 -0.39 -0.04 0.93 0.47 2czdA1 ILE 43 HD13 -0.13 -0.01 -0.04 -0.04 0.88 0.66 2czdA1 ARG 44 H -0.02 0.17 -0.03 -0.55 8.46 8.04 2czdA1 ARG 44 HA -0.01 0.09 0.48 -0.75 4.34 4.15 2czdA1 ARG 44 HB2 -0.01 0.21 0.21 -0.04 1.90 2.27 2czdA1 ARG 44 HB3 -0.01 0.03 0.22 -0.04 1.80 1.99 2czdA1 ARG 44 HG2 -0.01 -0.06 -0.24 -0.04 1.67 1.32 2czdA1 ARG 44 HG3 -0.01 0.02 0.04 -0.04 1.67 1.68 2czdA1 ARG 44 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2czdA1 ARG 44 HD3 -0.01 0.04 0.03 -0.04 3.22 3.24 2czdA1 ARG 45 H -0.01 0.43 -0.16 -0.55 8.46 8.17 2czdA1 ARG 45 HA -0.01 0.04 0.41 -0.75 4.34 4.02 2czdA1 ARG 45 HB2 -0.01 0.05 0.08 -0.04 1.90 1.98 2czdA1 ARG 45 HB3 -0.01 -0.04 -0.00 -0.04 1.80 1.71 2czdA1 ARG 45 HG2 -0.00 -0.01 -0.01 -0.04 1.67 1.61 2czdA1 ARG 45 HG3 -0.01 0.18 0.03 -0.04 1.67 1.84 2czdA1 ARG 45 HD2 -0.00 -0.02 -0.06 -0.04 3.22 3.10 2czdA1 ARG 45 HD3 -0.00 -0.03 -0.10 -0.04 3.22 3.05 2czdA1 LEU 46 H -0.01 0.60 -0.14 -0.55 8.37 8.26 2czdA1 LEU 46 HA -0.01 -0.03 0.42 -0.75 4.35 3.98 2czdA1 LEU 46 HB2 -0.02 0.13 0.12 -0.04 1.64 1.83 2czdA1 LEU 46 HB3 -0.01 -0.03 -0.06 -0.04 1.64 1.50 2czdA1 LEU 46 HG -0.01 0.07 0.04 -0.04 1.64 1.69 2czdA1 LEU 46 HD13 -0.02 -0.04 -0.13 -0.04 0.93 0.70 2czdA1 LEU 46 HD23 -0.02 -0.03 -0.11 -0.04 0.89 0.70 2czdA1 LYS 47 H -0.01 0.51 -0.21 -0.55 8.42 8.15 2czdA1 LYS 47 HA -0.01 0.09 0.42 -0.75 4.32 4.06 2czdA1 LYS 47 HB2 -0.02 0.01 0.11 -0.04 1.87 1.94 2czdA1 LYS 47 HB3 -0.01 0.12 0.19 -0.04 1.79 2.04 2czdA1 LYS 47 HG2 -0.01 -0.03 -0.25 -0.04 1.46 1.13 2czdA1 LYS 47 HG3 -0.01 -0.00 -0.07 -0.04 1.46 1.34 2czdA1 LYS 47 HD2 -0.02 0.01 0.02 -0.04 1.69 1.66 2czdA1 LYS 47 HD3 -0.02 -0.05 -0.04 -0.04 1.68 1.53 2czdA1 LYS 47 HE2 -0.02 -0.10 -0.02 -0.04 2.99 2.81 2czdA1 LYS 47 HE3 -0.02 0.01 0.06 -0.04 2.99 2.99 2czdA1 GLU 48 H -0.01 0.54 -0.08 -0.55 8.60 8.51 2czdA1 GLU 48 HA -0.01 0.03 0.42 -0.75 4.29 3.98 2czdA1 GLU 48 HB2 -0.01 0.04 0.18 -0.04 2.09 2.26 2czdA1 GLU 48 HB3 -0.01 -0.05 -0.01 -0.04 1.99 1.88 2czdA1 GLU 48 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.30 2czdA1 GLU 48 HG3 -0.01 0.16 0.06 -0.04 2.34 2.51 2czdA1 GLU 49 H -0.01 0.54 -0.14 -0.55 8.60 8.45 2czdA1 GLU 49 HA -0.01 0.04 0.48 -0.75 4.29 4.05 2czdA1 GLU 49 HB2 -0.01 0.05 0.09 -0.04 2.09 2.19 2czdA1 GLU 49 HB3 -0.01 -0.07 0.06 -0.04 1.99 1.94 2czdA1 GLU 49 HG2 -0.01 0.06 0.08 -0.04 2.34 2.44 2czdA1 GLU 49 HG3 -0.01 -0.11 -0.03 -0.04 2.34 2.16 2czdA1 THR 50 H -0.01 0.32 -0.22 -0.55 8.28 7.83 2czdA1 THR 50 HA -0.01 0.24 1.09 -0.75 4.39 4.96 2czdA1 THR 50 HB -0.01 -0.02 0.01 -0.04 4.32 4.26 2czdA1 THR 50 HG23 -0.00 -0.01 -0.23 -0.04 1.22 0.93 2czdA1 GLY 51 H -0.01 0.63 0.13 -0.55 8.43 8.64 2czdA1 GLY 51 HA2 -0.01 0.04 0.34 -0.51 4.01 3.87 2czdA1 GLY 51 HA3 -0.01 0.04 0.47 -0.51 4.01 3.99 2czdA1 VAL 52 H -0.00 0.02 -0.28 -0.55 8.24 7.42 2czdA1 VAL 52 HA 0.01 0.18 0.79 -0.75 4.13 4.36 2czdA1 VAL 52 HB 0.00 -0.11 -0.11 -0.04 2.12 1.86 2czdA1 VAL 52 HG13 0.02 0.07 -0.39 -0.04 0.97 0.63 2czdA1 VAL 52 HG23 0.00 0.08 -0.16 -0.04 0.95 0.83 2czdA1 GLU 53 H 0.03 0.26 0.19 -0.55 8.60 8.53 2czdA1 GLU 53 HA 0.01 0.08 0.48 -0.75 4.29 4.10 2czdA1 GLU 53 HB2 0.07 0.12 0.17 -0.04 2.09 2.41 2czdA1 GLU 53 HB3 0.16 -0.07 -0.01 -0.04 1.99 2.03 2czdA1 GLU 53 HG2 -0.01 0.01 0.07 -0.04 2.34 2.36 2czdA1 GLU 53 HG3 0.03 0.06 0.09 -0.04 2.34 2.47 2czdA1 ILE 54 H 0.01 0.17 0.26 -0.55 8.25 8.14 2czdA1 ILE 54 HA 0.00 0.31 1.16 -0.75 4.18 4.90 2czdA1 ILE 54 HB -0.02 -0.06 0.12 -0.04 1.89 1.89 2czdA1 ILE 54 HG12 -0.01 0.07 -0.03 -0.04 1.49 1.48 2czdA1 ILE 54 HG13 -0.02 0.09 -0.03 -0.04 1.21 1.20 2czdA1 ILE 54 HG23 -0.04 -0.03 -0.21 -0.04 0.93 0.61 2czdA1 ILE 54 HD13 -0.01 0.01 -0.25 -0.04 0.88 0.58 2czdA1 ILE 55 H -0.01 0.76 0.38 -0.55 8.25 8.82 2czdA1 ILE 55 HA 0.08 0.20 0.91 -0.75 4.18 4.61 2czdA1 ILE 55 HB -0.05 -0.08 0.04 -0.04 1.89 1.76 2czdA1 ILE 55 HG12 -0.13 0.05 -0.23 -0.04 1.49 1.14 2czdA1 ILE 55 HG13 -0.06 0.02 -0.32 -0.04 1.21 0.81 2czdA1 ILE 55 HG23 -0.05 -0.03 -0.42 -0.04 0.93 0.39 2czdA1 ILE 55 HD13 -0.21 -0.00 -0.27 -0.04 0.88 0.36 2czdA1 ALA 56 H -0.10 0.82 0.29 -0.55 8.40 8.86 2czdA1 ALA 56 HA -0.19 0.15 0.84 -0.75 4.34 4.39 2czdA1 ALA 56 HB3 -0.30 0.01 0.11 -0.04 1.41 1.18 2czdA1 ASP 57 H -0.16 0.83 0.18 -0.55 8.40 8.70 2czdA1 ASP 57 HA -0.12 -0.02 0.55 -0.75 4.63 4.28 2czdA1 ASP 57 HB2 -0.07 0.02 -0.08 -0.04 2.71 2.55 2czdA1 ASP 57 HB3 -0.08 -0.01 0.06 -0.04 2.70 2.63 2czdA1 LEU 58 H -0.22 0.32 0.22 -0.55 8.37 8.14 2czdA1 LEU 58 HA -0.55 0.11 0.72 -0.75 4.35 3.89 2czdA1 LEU 58 HB2 -0.19 0.06 0.03 -0.04 1.64 1.50 2czdA1 LEU 58 HB3 -0.25 -0.02 -0.00 -0.04 1.64 1.33 2czdA1 LEU 58 HG -0.47 0.08 -0.19 -0.04 1.64 1.02 2czdA1 LEU 58 HD13 -0.42 0.01 -0.07 -0.04 0.93 0.41 2czdA1 LEU 58 HD23 -1.62 -0.00 -0.27 -0.04 0.89 -1.03 2czdA1 LYS 59 H -0.10 0.10 0.05 -0.55 8.42 7.91 2czdA1 LYS 59 HA -0.17 -0.02 0.02 -0.75 4.32 3.39 2czdA1 LYS 59 HB2 0.10 0.15 -0.07 -0.04 1.87 2.00 2czdA1 LYS 59 HB3 -0.21 -0.03 0.05 -0.04 1.79 1.55 2czdA1 LYS 59 HG2 -0.18 0.00 -0.15 -0.04 1.46 1.09 2czdA1 LYS 59 HG3 -0.04 -0.02 -0.36 -0.04 1.46 1.00 2czdA1 LYS 59 HD2 0.07 0.02 -0.12 -0.04 1.69 1.62 2czdA1 LYS 59 HD3 -0.04 -0.02 -0.08 -0.04 1.68 1.50 2czdA1 LYS 59 HE2 0.04 -0.04 -0.07 -0.04 2.99 2.88 2czdA1 LYS 59 HE3 -0.03 0.01 -0.10 -0.04 2.99 2.83 2czdA1 LEU 60 H -0.02 0.33 0.10 -0.55 8.37 8.23 2czdA1 LEU 60 HA 0.12 0.06 0.30 -0.75 4.35 4.07 2czdA1 LEU 60 HB2 -0.01 0.02 0.11 -0.04 1.64 1.72 2czdA1 LEU 60 HB3 0.03 -0.05 0.02 -0.04 1.64 1.60 2czdA1 LEU 60 HG -0.03 0.01 0.01 -0.04 1.64 1.59 2czdA1 LEU 60 HD13 -0.02 0.02 -0.01 -0.04 0.93 0.87 2czdA1 LEU 60 HD23 0.20 0.01 -0.07 -0.04 0.89 0.99 2czdA1 ALA 61 H 0.04 0.11 0.10 -0.55 8.40 8.11 2czdA1 ALA 61 HA -0.18 0.13 0.67 -0.75 4.34 4.21 2czdA1 ALA 61 HB3 -0.14 0.02 0.02 -0.04 1.41 1.27 2czdA1 ASP 62 H -0.02 0.10 0.01 -0.55 8.40 7.95 2czdA1 ASP 62 HA -0.01 0.26 0.92 -0.75 4.63 5.05 2czdA1 ASP 62 HB2 0.02 -0.05 -0.02 -0.04 2.71 2.62 2czdA1 ASP 62 HB3 0.01 0.01 0.00 -0.04 2.70 2.69 2czdA1 ILE 63 H 0.00 0.09 0.15 -0.55 8.25 7.94 2czdA1 ILE 63 HA -0.00 0.21 0.49 -0.75 4.18 4.13 2czdA1 ILE 63 HB 0.00 0.06 0.13 -0.04 1.89 2.05 2czdA1 ILE 63 HG12 0.00 0.00 0.12 -0.04 1.49 1.58 2czdA1 ILE 63 HG13 0.01 -0.37 -0.15 -0.04 1.21 0.66 2czdA1 ILE 63 HG23 0.00 0.03 0.08 -0.04 0.93 1.01 2czdA1 ILE 63 HD13 0.00 0.05 0.02 -0.04 0.88 0.91 2czdA1 PRO 64 HA 0.01 0.13 0.37 -0.51 4.44 4.44 2czdA1 PRO 64 HB2 0.01 -0.00 0.05 -0.04 2.28 2.30 2czdA1 PRO 64 HB3 0.01 0.16 -0.03 -0.04 2.02 2.12 2czdA1 PRO 64 HG2 0.01 0.07 -0.01 -0.04 2.03 2.06 2czdA1 PRO 64 HG3 0.01 -0.02 -0.28 -0.04 2.03 1.69 2czdA1 PRO 64 HD2 0.01 0.10 0.18 -0.04 3.68 3.92 2czdA1 PRO 64 HD3 0.00 0.18 0.20 -0.04 3.65 3.99 2czdA1 ASN 65 H 0.01 0.13 -0.14 -0.55 8.53 7.98 2czdA1 ASN 65 HA 0.02 0.16 0.36 -0.75 4.76 4.54 2czdA1 ASN 65 HB2 0.01 0.04 0.07 -0.04 2.88 2.96 2czdA1 ASN 65 HB3 0.01 -0.02 0.01 -0.04 2.79 2.74 2czdA1 ASN 65 HD21 0.01 0.04 -0.06 -0.04 7.03 6.98 2czdA1 ASN 65 HD22 0.01 -0.02 -0.15 -0.04 7.74 7.53 2czdA1 THR 66 H 0.01 0.12 -0.26 -0.55 8.28 7.60 2czdA1 THR 66 HA 0.02 0.10 0.50 -0.75 4.39 4.25 2czdA1 THR 66 HB 0.01 -0.02 0.09 -0.04 4.32 4.36 2czdA1 THR 66 HG23 0.01 0.01 -0.06 -0.04 1.22 1.15 2czdA1 ASN 67 H 0.02 0.59 -0.19 -0.55 8.53 8.40 2czdA1 ASN 67 HA 0.04 -0.06 0.36 -0.75 4.76 4.34 2czdA1 ASN 67 HB2 0.01 0.11 0.04 -0.04 2.88 3.01 2czdA1 ASN 67 HB3 0.02 0.08 -0.12 -0.04 2.79 2.73 2czdA1 ASN 67 HD21 -0.03 -0.07 -0.25 -0.04 7.03 6.64 2czdA1 ASN 67 HD22 -0.01 0.49 -0.08 -0.04 7.74 8.10 2czdA1 ARG 68 H 0.03 0.49 -0.31 -0.55 8.46 8.12 2czdA1 ARG 68 HA 0.05 0.13 0.32 -0.75 4.34 4.08 2czdA1 ARG 68 HB2 0.03 0.05 0.08 -0.04 1.90 2.02 2czdA1 ARG 68 HB3 0.03 0.04 0.14 -0.04 1.80 1.97 2czdA1 ARG 68 HG2 0.03 -0.06 -0.15 -0.04 1.67 1.46 2czdA1 ARG 68 HG3 0.04 0.16 0.05 -0.04 1.67 1.87 2czdA1 ARG 68 HD2 0.02 -0.05 -0.03 -0.04 3.22 3.12 2czdA1 ARG 68 HD3 0.02 0.01 -0.03 -0.04 3.22 3.18 2czdA1 LEU 69 H 0.03 0.55 -0.07 -0.55 8.37 8.34 2czdA1 LEU 69 HA 0.03 0.04 0.43 -0.75 4.35 4.10 2czdA1 LEU 69 HB2 0.03 0.04 0.17 -0.04 1.64 1.83 2czdA1 LEU 69 HB3 0.03 -0.04 -0.00 -0.04 1.64 1.58 2czdA1 LEU 69 HG 0.02 0.18 0.11 -0.04 1.64 1.91 2czdA1 LEU 69 HD13 0.01 -0.04 -0.02 -0.04 0.93 0.84 2czdA1 LEU 69 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 2czdA1 ILE 70 H 0.04 0.55 -0.18 -0.55 8.25 8.12 2czdA1 ILE 70 HA 0.07 0.01 0.44 -0.75 4.18 3.95 2czdA1 ILE 70 HB 0.07 0.12 0.14 -0.04 1.89 2.17 2czdA1 ILE 70 HG12 0.15 -0.04 0.01 -0.04 1.49 1.57 2czdA1 ILE 70 HG13 0.07 0.10 0.07 -0.04 1.21 1.41 2czdA1 ILE 70 HG23 0.17 -0.03 -0.11 -0.04 0.93 0.92 2czdA1 ILE 70 HD13 0.14 -0.04 -0.08 -0.04 0.88 0.86 2czdA1 ALA 71 H 0.02 0.65 -0.11 -0.55 8.40 8.41 2czdA1 ALA 71 HA -0.22 -0.08 0.34 -0.75 4.34 3.62 2czdA1 ALA 71 HB3 0.12 0.04 0.09 -0.04 1.41 1.63 2czdA1 ARG 72 H 0.07 0.68 -0.13 -0.55 8.46 8.52 2czdA1 ARG 72 HA 0.13 0.06 0.36 -0.75 4.34 4.14 2czdA1 ARG 72 HB2 0.06 0.07 0.13 -0.04 1.90 2.11 2czdA1 ARG 72 HB3 0.04 0.06 0.15 -0.04 1.80 2.01 2czdA1 ARG 72 HG2 0.03 -0.05 -0.05 -0.04 1.67 1.57 2czdA1 ARG 72 HG3 0.04 -0.02 -0.06 -0.04 1.67 1.59 2czdA1 ARG 72 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.18 2czdA1 ARG 72 HD3 0.04 0.04 0.03 -0.04 3.22 3.29 2czdA1 LYS 73 H 0.03 0.44 -0.22 -0.55 8.42 8.11 2czdA1 LYS 73 HA 0.02 0.05 0.46 -0.75 4.32 4.09 2czdA1 LYS 73 HB2 0.03 0.03 0.13 -0.04 1.87 2.02 2czdA1 LYS 73 HB3 0.03 0.09 0.16 -0.04 1.79 2.03 2czdA1 LYS 73 HG2 0.04 -0.06 -0.02 -0.04 1.46 1.38 2czdA1 LYS 73 HG3 0.01 -0.04 -0.17 -0.04 1.46 1.23 2czdA1 LYS 73 HD2 0.02 0.04 0.05 -0.04 1.69 1.76 2czdA1 LYS 73 HD3 0.02 0.01 0.02 -0.04 1.68 1.68 2czdA1 LYS 73 HE2 0.03 -0.04 -0.00 -0.04 2.99 2.93 2czdA1 LYS 73 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.92 2czdA1 VAL 74 H -0.07 0.61 -0.05 -0.55 8.24 8.18 2czdA1 VAL 74 HA -0.10 0.01 0.53 -0.75 4.13 3.82 2czdA1 VAL 74 HB -0.31 0.09 0.10 -0.04 2.12 1.96 2czdA1 VAL 74 HG13 -0.33 -0.02 -0.13 -0.04 0.97 0.44 2czdA1 VAL 74 HG23 -0.18 -0.01 -0.01 -0.04 0.95 0.72 2czdA1 PHE 75 H -0.09 0.79 0.07 -0.55 8.34 8.55 2czdA1 PHE 75 HA -0.08 0.09 0.52 -0.75 4.62 4.40 2czdA1 PHE 75 HB2 -0.05 0.08 0.07 -0.04 3.15 3.21 2czdA1 PHE 75 HB3 -0.06 0.06 -0.01 -0.04 3.06 3.01 2czdA1 PHE 75 HD2 -0.08 0.15 -0.22 -0.04 7.28 7.10 2czdA1 PHE 75 HE2 -0.08 0.03 -0.31 -0.04 7.38 6.98 2czdA1 PHE 75 HZ -0.04 0.10 -0.42 -0.04 7.32 6.91 2czdA1 GLY 76 H 0.09 0.44 -0.33 -0.55 8.43 8.09 2czdA1 GLY 76 HA2 0.04 0.02 0.38 -0.51 4.01 3.94 2czdA1 GLY 76 HA3 0.03 0.07 0.33 -0.51 4.01 3.93 2czdA1 ALA 77 H 0.00 0.25 -0.47 -0.55 8.40 7.63 2czdA1 ALA 77 HA -0.00 0.05 0.54 -0.75 4.34 4.17 2czdA1 ALA 77 HB3 -0.02 -0.02 0.09 -0.04 1.41 1.41 2czdA1 GLY 78 H 0.02 0.55 -0.51 -0.55 8.43 7.94 2czdA1 GLY 78 HA2 -0.00 0.06 0.22 -0.51 4.01 3.77 2czdA1 GLY 78 HA3 -0.01 0.09 0.82 -0.51 4.01 4.39 2czdA1 ALA 79 H -0.02 0.38 0.10 -0.55 8.40 8.32 2czdA1 ALA 79 HA -0.04 -0.02 0.43 -0.75 4.34 3.95 2czdA1 ALA 79 HB3 -0.15 -0.02 -0.10 -0.04 1.41 1.10 2czdA1 ASP 80 H -0.04 0.43 0.43 -0.55 8.40 8.67 2czdA1 ASP 80 HA -0.19 0.20 0.85 -0.75 4.63 4.73 2czdA1 ASP 80 HB2 -0.15 -0.03 0.16 -0.04 2.71 2.65 2czdA1 ASP 80 HB3 -0.63 -0.01 0.10 -0.04 2.70 2.13 2czdA1 TYR 81 H 0.03 0.30 0.30 -0.55 8.29 8.37 2czdA1 TYR 81 HA 0.14 0.46 0.77 -0.75 4.56 5.18 2czdA1 TYR 81 HB2 -0.10 -0.17 -0.12 -0.04 3.06 2.63 2czdA1 TYR 81 HB3 -0.05 -0.02 -0.20 -0.04 2.98 2.67 2czdA1 TYR 81 HD2 -0.23 -0.04 -0.27 -0.04 7.15 6.57 2czdA1 TYR 81 HE2 -0.91 0.01 -0.12 -0.04 6.85 5.80 2czdA1 VAL 82 H 0.17 0.61 0.30 -0.55 8.24 8.77 2czdA1 VAL 82 HA -0.16 0.15 1.01 -0.75 4.13 4.37 2czdA1 VAL 82 HB -0.15 0.09 0.02 -0.04 2.12 2.04 2czdA1 VAL 82 HG13 -0.20 -0.02 -0.14 -0.04 0.97 0.57 2czdA1 VAL 82 HG23 -0.91 0.00 -0.17 -0.04 0.95 -0.17 2czdA1 ILE 83 H -0.12 0.48 0.32 -0.55 8.25 8.39 2czdA1 ILE 83 HA -0.03 0.35 0.93 -0.75 4.18 4.68 2czdA1 ILE 83 HB -0.10 -0.25 0.24 -0.04 1.89 1.74 2czdA1 ILE 83 HG12 -0.03 0.09 -0.15 -0.04 1.49 1.36 2czdA1 ILE 83 HG13 -0.05 -0.01 -0.25 -0.04 1.21 0.87 2czdA1 ILE 83 HG23 -0.09 0.01 -0.18 -0.04 0.93 0.63 2czdA1 ILE 83 HD13 -0.05 -0.01 -0.17 -0.04 0.88 0.60 2czdA1 VAL 84 H -0.05 0.78 0.44 -0.55 8.24 8.85 2czdA1 VAL 84 HA -0.08 -0.07 0.97 -0.75 4.13 4.20 2czdA1 VAL 84 HB -0.04 0.11 0.06 -0.04 2.12 2.21 2czdA1 VAL 84 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.71 2czdA1 VAL 84 HG23 -0.01 0.03 -0.11 -0.04 0.95 0.81 2czdA1 HIS 85 H -0.05 0.65 0.09 -0.55 8.41 8.55 2czdA1 HIS 85 HA -0.12 0.02 0.80 -0.75 4.63 4.58 2czdA1 HIS 85 HB2 -0.42 0.28 0.10 -0.04 3.26 3.18 2czdA1 HIS 85 HB3 -0.67 -0.22 -0.01 -0.04 3.20 2.26 2czdA1 HIS 85 HD2 -0.02 0.32 -0.12 -0.04 6.97 7.11 2czdA1 HIS 85 HE1 0.22 -0.05 -0.06 -0.04 7.75 7.82 2czdA1 THR 86 H -0.16 0.27 0.28 -0.55 8.28 8.11 2czdA1 THR 86 HA -0.13 0.18 0.65 -0.75 4.39 4.34 2czdA1 THR 86 HB -0.96 0.01 0.17 -0.04 4.32 3.50 2czdA1 THR 86 HG23 -0.03 0.00 0.01 -0.04 1.22 1.16 2czdA1 PHE 87 H -0.24 0.03 0.04 -0.55 8.34 7.63 2czdA1 PHE 87 HA -0.02 0.13 0.16 -0.75 4.62 4.14 2czdA1 PHE 87 HB2 0.14 0.06 0.06 -0.04 3.15 3.38 2czdA1 PHE 87 HB3 -0.10 -0.01 0.09 -0.04 3.06 3.00 2czdA1 PHE 87 HD2 -0.17 0.00 -0.23 -0.04 7.28 6.85 2czdA1 PHE 87 HE2 -0.59 0.01 -0.05 -0.04 7.38 6.71 2czdA1 PHE 87 HZ -0.20 0.03 -0.02 -0.04 7.32 7.09 2czdA1 VAL 88 H -0.45 0.09 -0.49 -0.55 8.24 6.84 2czdA1 VAL 88 HA 0.05 0.12 0.49 -0.75 4.13 4.04 2czdA1 VAL 88 HB -0.23 0.06 -0.08 -0.04 2.12 1.83 2czdA1 VAL 88 HG13 -0.04 0.00 -0.14 -0.04 0.97 0.74 2czdA1 VAL 88 HG23 -0.59 -0.03 -0.07 -0.04 0.95 0.22 2czdA1 GLY 89 H -0.02 0.49 -0.32 -0.55 8.43 8.04 2czdA1 GLY 89 HA2 0.05 0.06 0.32 -0.51 4.01 3.93 2czdA1 GLY 89 HA3 0.03 0.17 0.88 -0.51 4.01 4.57 2czdA1 ARG 90 H 0.04 0.19 0.16 -0.55 8.46 8.29 2czdA1 ARG 90 HA 0.02 0.13 0.38 -0.75 4.34 4.11 2czdA1 ARG 90 HB2 0.04 0.06 0.15 -0.04 1.90 2.10 2czdA1 ARG 90 HB3 0.03 -0.03 0.13 -0.04 1.80 1.88 2czdA1 ARG 90 HG2 0.02 -0.03 -0.15 -0.04 1.67 1.48 2czdA1 ARG 90 HG3 0.03 0.04 0.05 -0.04 1.67 1.75 2czdA1 ARG 90 HD2 0.03 0.02 0.01 -0.04 3.22 3.25 2czdA1 ARG 90 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.17 2czdA1 ASP 91 H 0.02 0.12 -0.05 -0.55 8.40 7.94 2czdA1 ASP 91 HA 0.01 0.12 0.40 -0.75 4.63 4.41 2czdA1 ASP 91 HB2 0.01 0.02 0.04 -0.04 2.71 2.74 2czdA1 ASP 91 HB3 0.01 0.05 0.10 -0.04 2.70 2.82 2czdA1 SER 92 H -0.00 0.19 -0.38 -0.55 8.46 7.71 2czdA1 SER 92 HA 0.00 -0.04 0.35 -0.75 4.49 4.05 2czdA1 SER 92 HB2 -0.04 0.13 -0.16 -0.04 3.95 3.83 2czdA1 SER 92 HB3 -0.03 -0.01 -0.13 -0.04 3.93 3.72 2czdA1 VAL 93 H -0.01 0.34 -0.25 -0.55 8.24 7.77 2czdA1 VAL 93 HA -0.00 0.04 0.47 -0.75 4.13 3.88 2czdA1 VAL 93 HB 0.01 0.09 0.15 -0.04 2.12 2.33 2czdA1 VAL 93 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 2czdA1 VAL 93 HG23 -0.03 0.05 -0.02 -0.04 0.95 0.92 2czdA1 MET 94 H 0.02 0.69 0.02 -0.55 8.47 8.65 2czdA1 MET 94 HA 0.02 0.06 0.38 -0.75 4.52 4.23 2czdA1 MET 94 HB2 0.02 0.01 0.09 -0.04 2.15 2.22 2czdA1 MET 94 HB3 0.02 -0.00 0.02 -0.04 2.03 2.02 2czdA1 MET 94 HG2 0.02 0.12 0.04 -0.04 2.63 2.77 2czdA1 MET 94 HG3 0.02 -0.04 -0.03 -0.04 2.56 2.46 2czdA1 MET 94 HE3 0.02 0.00 -0.01 -0.04 2.10 2.07 2czdA1 ALA 95 H 0.02 0.40 -0.37 -0.55 8.40 7.90 2czdA1 ALA 95 HA 0.02 0.03 0.33 -0.75 4.34 3.96 2czdA1 ALA 95 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 2czdA1 VAL 96 H 0.04 0.33 -0.46 -0.55 8.24 7.61 2czdA1 VAL 96 HA 0.13 0.07 0.58 -0.75 4.13 4.15 2czdA1 VAL 96 HB 0.07 0.15 0.10 -0.04 2.12 2.40 2czdA1 VAL 96 HG13 0.14 -0.02 -0.14 -0.04 0.97 0.91 2czdA1 VAL 96 HG23 0.03 0.02 -0.08 -0.04 0.95 0.88 2czdA1 LYS 97 H 0.06 0.42 0.05 -0.55 8.42 8.39 2czdA1 LYS 97 HA 0.06 0.25 0.39 -0.75 4.32 4.26 2czdA1 LYS 97 HB2 0.05 -0.05 0.06 -0.04 1.87 1.89 2czdA1 LYS 97 HB3 0.03 0.00 0.07 -0.04 1.79 1.85 2czdA1 LYS 97 HG2 0.01 0.02 -0.09 -0.04 1.46 1.36 2czdA1 LYS 97 HG3 0.04 -0.06 0.09 -0.04 1.46 1.49 2czdA1 LYS 97 HD2 0.04 -0.11 -0.11 -0.04 1.69 1.47 2czdA1 LYS 97 HD3 0.03 -0.02 -0.06 -0.04 1.68 1.59 2czdA1 LYS 97 HE2 0.06 -0.12 -0.03 -0.04 2.99 2.85 2czdA1 LYS 97 HE3 0.04 0.40 -0.18 -0.04 2.99 3.21 2czdA1 GLU 98 H 0.02 0.43 -0.39 -0.55 8.60 8.12 2czdA1 GLU 98 HA -0.02 0.04 0.40 -0.75 4.29 3.95 2czdA1 GLU 98 HB2 0.01 0.08 0.01 -0.04 2.09 2.14 2czdA1 GLU 98 HB3 -0.01 -0.06 0.02 -0.04 1.99 1.90 2czdA1 GLU 98 HG2 -0.00 -0.04 0.01 -0.04 2.34 2.27 2czdA1 GLU 98 HG3 0.01 0.15 0.04 -0.04 2.34 2.49 2czdA1 LEU 99 H -0.01 0.46 -0.42 -0.55 8.37 7.85 2czdA1 LEU 99 HA -0.12 0.13 0.76 -0.75 4.35 4.36 2czdA1 LEU 99 HB2 0.17 0.06 -0.00 -0.04 1.64 1.82 2czdA1 LEU 99 HB3 0.02 -0.06 0.02 -0.04 1.64 1.58 2czdA1 LEU 99 HG 0.05 0.12 -0.02 -0.04 1.64 1.75 2czdA1 LEU 99 HD13 0.09 -0.06 0.01 -0.04 0.93 0.93 2czdA1 LEU 99 HD23 -0.00 0.01 -0.17 -0.04 0.89 0.68 2czdA1 GLY 100 H -0.27 0.40 -0.03 -0.55 8.43 7.98 2czdA1 GLY 100 HA2 -0.57 0.04 0.34 -0.51 4.01 3.31 2czdA1 GLY 100 HA3 -1.94 0.04 0.35 -0.51 4.01 1.94 2czdA1 GLU 101 H -0.32 0.23 0.18 -0.55 8.60 8.15 2czdA1 GLU 101 HA 0.03 0.09 0.55 -0.75 4.29 4.21 2czdA1 GLU 101 HB2 -0.34 0.22 0.26 -0.04 2.09 2.19 2czdA1 GLU 101 HB3 0.14 -0.07 0.12 -0.04 1.99 2.15 2czdA1 GLU 101 HG2 -0.02 0.04 0.05 -0.04 2.34 2.37 2czdA1 GLU 101 HG3 -0.19 0.01 0.12 -0.04 2.34 2.23 2czdA1 ILE 102 H 0.18 0.13 0.32 -0.55 8.25 8.33 2czdA1 ILE 102 HA 0.19 0.17 1.18 -0.75 4.18 4.97 2czdA1 ILE 102 HB 0.09 -0.02 0.06 -0.04 1.89 1.97 2czdA1 ILE 102 HG12 0.10 0.10 0.12 -0.04 1.49 1.76 2czdA1 ILE 102 HG13 0.11 -0.13 0.03 -0.04 1.21 1.19 2czdA1 ILE 102 HG23 0.15 0.06 -0.22 -0.04 0.93 0.87 2czdA1 ILE 102 HD13 0.05 0.02 -0.09 -0.04 0.88 0.81 2czdA1 ILE 103 H 0.08 0.56 0.32 -0.55 8.25 8.67 2czdA1 ILE 103 HA 0.11 0.35 0.79 -0.75 4.18 4.68 2czdA1 ILE 103 HB 0.03 -0.12 -0.09 -0.04 1.89 1.67 2czdA1 ILE 103 HG12 0.19 0.06 -0.22 -0.04 1.49 1.48 2czdA1 ILE 103 HG13 0.20 -0.02 -0.61 -0.04 1.21 0.75 2czdA1 ILE 103 HG23 0.02 -0.01 -0.42 -0.04 0.93 0.47 2czdA1 ILE 103 HD13 -0.13 -0.01 -0.29 -0.04 0.88 0.41 2czdA1 MET 104 H 0.04 0.63 0.35 -0.55 8.47 8.93 2czdA1 MET 104 HA -0.02 0.29 1.08 -0.75 4.52 5.11 2czdA1 MET 104 HB2 0.02 0.05 0.08 -0.04 2.15 2.26 2czdA1 MET 104 HB3 -0.01 -0.01 -0.08 -0.04 2.03 1.89 2czdA1 MET 104 HG2 0.00 0.00 -0.15 -0.04 2.63 2.44 2czdA1 MET 104 HG3 0.04 -0.03 -0.18 -0.04 2.56 2.35 2czdA1 MET 104 HE3 0.01 -0.00 -0.13 -0.04 2.10 1.94 2czdA1 VAL 105 H -0.08 0.50 0.35 -0.55 8.24 8.46 2czdA1 VAL 105 HA 0.00 0.08 0.77 -0.75 4.13 4.23 2czdA1 VAL 105 HB -0.14 -0.13 0.22 -0.04 2.12 2.03 2czdA1 VAL 105 HG13 0.10 0.01 -0.14 -0.04 0.97 0.90 2czdA1 VAL 105 HG23 -0.22 0.03 -0.11 -0.04 0.95 0.61 2czdA1 VAL 106 H 0.09 0.24 0.29 -0.55 8.24 8.30 2czdA1 VAL 106 HA 0.18 0.15 0.99 -0.75 4.13 4.70 2czdA1 VAL 106 HB 0.24 0.02 0.05 -0.04 2.12 2.40 2czdA1 VAL 106 HG13 0.11 0.02 -0.27 -0.04 0.97 0.79 2czdA1 VAL 106 HG23 0.12 0.04 -0.04 -0.04 0.95 1.03 2czdA1 GLU 107 H 0.13 0.18 0.21 -0.55 8.60 8.58 2czdA1 GLU 107 HA 0.17 0.07 0.57 -0.75 4.29 4.34 2czdA1 GLU 107 HB2 0.12 0.11 -0.17 -0.04 2.09 2.10 2czdA1 GLU 107 HB3 0.09 0.04 0.03 -0.04 1.99 2.11 2czdA1 GLU 107 HG2 0.05 0.06 -0.06 -0.04 2.34 2.34 2czdA1 GLU 107 HG3 0.05 -0.05 0.13 -0.04 2.34 2.43 2czdA1 MET 108 H 0.09 0.20 0.16 -0.55 8.47 8.36 2czdA1 MET 108 HA 0.13 0.22 0.81 -0.75 4.52 4.92 2czdA1 MET 108 HB2 0.14 -0.03 0.05 -0.04 2.15 2.28 2czdA1 MET 108 HB3 0.34 -0.14 0.15 -0.04 2.03 2.34 2czdA1 MET 108 HG2 0.19 0.09 0.00 -0.04 2.63 2.87 2czdA1 MET 108 HG3 0.23 -0.05 -0.52 -0.04 2.56 2.18 2czdA1 MET 108 HE3 0.20 -0.00 -0.02 -0.04 2.10 2.23 2czdA1 SER 109 H 0.18 0.07 0.15 -0.55 8.46 8.31 2czdA1 SER 109 HA 0.01 0.36 1.14 -0.75 4.49 5.24 2czdA1 SER 109 HB2 0.04 0.04 0.10 -0.04 3.95 4.09 2czdA1 SER 109 HB3 0.04 0.03 -0.14 -0.04 3.93 3.83 2czdA1 HIS 110 H 0.27 -0.04 0.08 -0.55 8.41 8.17 2czdA1 HIS 110 HA 0.03 0.23 0.64 -0.75 4.63 4.78 2czdA1 HIS 110 HB2 0.03 0.07 0.12 -0.04 3.26 3.44 2czdA1 HIS 110 HB3 0.04 0.05 0.11 -0.04 3.20 3.35 2czdA1 HIS 110 HD2 0.04 -0.02 -0.06 -0.04 6.97 6.89 2czdA1 HIS 110 HE1 0.11 0.06 -0.03 -0.04 7.75 7.84 2czdA1 PRO 111 HA -0.05 0.14 0.38 -0.51 4.44 4.39 2czdA1 PRO 111 HB2 0.03 -0.00 0.07 -0.04 2.28 2.34 2czdA1 PRO 111 HB3 -0.01 0.09 0.08 -0.04 2.02 2.15 2czdA1 PRO 111 HG2 0.04 0.07 0.10 -0.04 2.03 2.20 2czdA1 PRO 111 HG3 0.02 0.10 0.10 -0.04 2.03 2.21 2czdA1 PRO 111 HD2 0.12 0.07 0.22 -0.04 3.68 4.05 2czdA1 PRO 111 HD3 0.08 0.19 0.26 -0.04 3.65 4.14 2czdA1 GLY 112 H 0.11 0.12 -0.20 -0.55 8.43 7.91 2czdA1 GLY 112 HA2 -0.01 0.12 0.36 -0.51 4.01 3.97 2czdA1 GLY 112 HA3 0.12 0.06 0.26 -0.51 4.01 3.94 2czdA1 ALA 113 H -0.71 0.46 -0.49 -0.55 8.40 7.11 2czdA1 ALA 113 HA -0.13 -0.03 0.42 -0.75 4.34 3.84 2czdA1 ALA 113 HB3 -0.31 0.01 -0.04 -0.04 1.41 1.03 2czdA1 LEU 114 H -0.15 0.54 -0.32 -0.55 8.37 7.90 2czdA1 LEU 114 HA -0.09 0.03 0.40 -0.75 4.35 3.94 2czdA1 LEU 114 HB2 -0.10 0.09 0.06 -0.04 1.64 1.66 2czdA1 LEU 114 HB3 -0.09 0.01 0.06 -0.04 1.64 1.58 2czdA1 LEU 114 HG -0.09 0.01 0.03 -0.04 1.64 1.54 2czdA1 LEU 114 HD13 -0.06 -0.00 0.01 -0.04 0.93 0.85 2czdA1 LEU 114 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 2czdA1 GLU 115 H -0.15 0.33 -0.36 -0.55 8.60 7.88 2czdA1 GLU 115 HA -0.37 0.11 0.38 -0.75 4.29 3.65 2czdA1 GLU 115 HB2 -0.21 0.01 0.18 -0.04 2.09 2.03 2czdA1 GLU 115 HB3 -0.92 0.00 0.02 -0.04 1.99 1.05 2czdA1 GLU 115 HG2 -0.21 0.01 0.02 -0.04 2.34 2.12 2czdA1 GLU 115 HG3 -0.13 -0.03 0.07 -0.04 2.34 2.21 2czdA1 PHE 116 H -0.04 -0.06 -0.00 -0.55 8.34 7.68 2czdA1 PHE 116 HA -0.04 0.30 0.99 -0.75 4.62 5.12 2czdA1 PHE 116 HB2 -0.09 -0.07 0.01 -0.04 3.15 2.96 2czdA1 PHE 116 HB3 -0.07 0.03 -0.02 -0.04 3.06 2.96 2czdA1 PHE 116 HD2 -0.05 -0.00 -0.02 -0.04 7.28 7.16 2czdA1 PHE 116 HE2 -0.03 -0.00 -0.03 -0.04 7.38 7.28 2czdA1 PHE 116 HZ -0.03 -0.00 -0.03 -0.04 7.32 7.22 2czdA1 ILE 117 H 0.10 -0.00 0.14 -0.55 8.25 7.95 2czdA1 ILE 117 HA 0.28 0.11 0.44 -0.75 4.18 4.25 2czdA1 ILE 117 HB 0.11 -0.01 0.24 -0.04 1.89 2.18 2czdA1 ILE 117 HG12 0.16 0.03 -0.01 -0.04 1.49 1.63 2czdA1 ILE 117 HG13 0.08 -0.03 0.05 -0.04 1.21 1.28 2czdA1 ILE 117 HG23 0.31 0.00 -0.24 -0.04 0.93 0.96 2czdA1 ILE 117 HD13 0.23 -0.01 -0.04 -0.04 0.88 1.01 2czdA1 ASN 118 H 0.02 0.65 0.15 -0.55 8.53 8.80 2czdA1 ASN 118 HA 0.05 0.04 0.41 -0.75 4.76 4.51 2czdA1 ASN 118 HB2 -0.04 0.10 0.00 -0.04 2.88 2.91 2czdA1 ASN 118 HB3 -0.03 0.02 0.03 -0.04 2.79 2.77 2czdA1 ASN 118 HD21 -0.03 0.42 0.11 -0.04 7.03 7.49 2czdA1 ASN 118 HD22 -0.05 0.01 -0.06 -0.04 7.74 7.60 2czdA1 PRO 119 HA -0.05 0.06 0.47 -0.51 4.44 4.41 2czdA1 PRO 119 HB2 -0.04 0.09 -0.07 -0.04 2.28 2.22 2czdA1 PRO 119 HB3 -0.05 -0.00 0.07 -0.04 2.02 2.00 2czdA1 PRO 119 HG2 -0.09 0.21 -0.14 -0.04 2.03 1.96 2czdA1 PRO 119 HG3 -0.07 0.01 -0.02 -0.04 2.03 1.91 2czdA1 PRO 119 HD2 -0.02 -0.06 -0.77 -0.04 3.68 2.79 2czdA1 PRO 119 HD3 -0.06 0.06 -0.11 -0.04 3.65 3.50 2czdA1 LEU 120 H -0.12 0.50 -0.47 -0.55 8.37 7.73 2czdA1 LEU 120 HA -0.25 0.13 0.89 -0.75 4.35 4.37 2czdA1 LEU 120 HB2 -0.59 0.19 0.16 -0.04 1.64 1.36 2czdA1 LEU 120 HB3 -1.30 -0.14 0.16 -0.04 1.64 0.32 2czdA1 LEU 120 HG -0.12 0.03 -0.11 -0.04 1.64 1.39 2czdA1 LEU 120 HD13 -0.02 0.01 0.02 -0.04 0.93 0.89 2czdA1 LEU 120 HD23 -0.16 -0.01 0.03 -0.04 0.89 0.71 2czdA1 THR 121 H -0.07 0.46 -0.14 -0.55 8.28 7.98 2czdA1 THR 121 HA 0.16 0.17 0.50 -0.75 4.39 4.46 2czdA1 THR 121 HB 0.04 0.04 0.18 -0.04 4.32 4.53 2czdA1 THR 121 HG23 0.15 -0.01 -0.12 -0.04 1.22 1.19 2czdA1 ASP 122 H 0.01 0.19 -0.16 -0.55 8.40 7.89 2czdA1 ASP 122 HA 0.10 0.10 0.38 -0.75 4.63 4.46 2czdA1 ASP 122 HB2 0.02 -0.00 0.08 -0.04 2.71 2.76 2czdA1 ASP 122 HB3 0.04 0.03 -0.01 -0.04 2.70 2.72 2czdA1 ARG 123 H -0.09 0.15 -0.22 -0.55 8.46 7.75 2czdA1 ARG 123 HA 0.02 0.07 0.55 -0.75 4.34 4.22 2czdA1 ARG 123 HB2 -0.07 -0.01 0.12 -0.04 1.90 1.91 2czdA1 ARG 123 HB3 -0.22 0.11 0.14 -0.04 1.80 1.79 2czdA1 ARG 123 HG2 -0.00 -0.00 0.02 -0.04 1.67 1.64 2czdA1 ARG 123 HG3 0.07 -0.03 -0.12 -0.04 1.67 1.54 2czdA1 ARG 123 HD2 0.03 0.01 0.15 -0.04 3.22 3.37 2czdA1 ARG 123 HD3 0.02 0.01 0.04 -0.04 3.22 3.25 2czdA1 PHE 124 H -0.06 0.65 -0.01 -0.55 8.34 8.37 2czdA1 PHE 124 HA 0.07 -0.02 0.49 -0.75 4.62 4.40 2czdA1 PHE 124 HB2 0.09 0.19 0.21 -0.04 3.15 3.59 2czdA1 PHE 124 HB3 0.09 -0.08 0.09 -0.04 3.06 3.12 2czdA1 PHE 124 HD2 0.11 0.11 -0.06 -0.04 7.28 7.39 2czdA1 PHE 124 HE2 0.14 -0.03 -0.05 -0.04 7.38 7.40 2czdA1 PHE 124 HZ 0.16 -0.02 -0.01 -0.04 7.32 7.41 2czdA1 ILE 125 H 0.17 0.59 -0.15 -0.55 8.25 8.30 2czdA1 ILE 125 HA 0.11 -0.01 0.46 -0.75 4.18 3.99 2czdA1 ILE 125 HB 0.08 0.14 0.16 -0.04 1.89 2.24 2czdA1 ILE 125 HG12 0.11 -0.04 -0.01 -0.04 1.49 1.50 2czdA1 ILE 125 HG13 0.15 0.06 0.05 -0.04 1.21 1.44 2czdA1 ILE 125 HG23 0.04 -0.01 -0.19 -0.04 0.93 0.73 2czdA1 ILE 125 HD13 0.14 -0.02 -0.08 -0.04 0.88 0.88 2czdA1 GLU 126 H 0.08 0.39 -0.18 -0.55 8.60 8.34 2czdA1 GLU 126 HA 0.04 0.08 0.48 -0.75 4.29 4.14 2czdA1 GLU 126 HB2 0.06 0.10 0.20 -0.04 2.09 2.40 2czdA1 GLU 126 HB3 0.04 -0.06 0.07 -0.04 1.99 2.00 2czdA1 GLU 126 HG2 0.03 0.21 0.13 -0.04 2.34 2.68 2czdA1 GLU 126 HG3 0.02 -0.07 0.05 -0.04 2.34 2.30 2czdA1 VAL 127 H 0.13 0.39 -0.22 -0.55 8.24 7.99 2czdA1 VAL 127 HA 0.07 0.02 0.50 -0.75 4.13 3.97 2czdA1 VAL 127 HB 0.15 0.11 0.16 -0.04 2.12 2.51 2czdA1 VAL 127 HG13 0.07 -0.03 -0.06 -0.04 0.97 0.91 2czdA1 VAL 127 HG23 0.15 0.05 0.04 -0.04 0.95 1.15 2czdA1 ALA 128 H 0.09 0.59 -0.10 -0.55 8.40 8.44 2czdA1 ALA 128 HA 0.05 -0.04 0.43 -0.75 4.34 4.02 2czdA1 ALA 128 HB3 0.06 0.03 0.08 -0.04 1.41 1.53 2czdA1 ASN 129 H 0.05 0.54 -0.18 -0.55 8.53 8.39 2czdA1 ASN 129 HA 0.02 0.01 0.44 -0.75 4.76 4.48 2czdA1 ASN 129 HB2 0.03 0.11 0.19 -0.04 2.88 3.18 2czdA1 ASN 129 HB3 0.02 -0.04 0.06 -0.04 2.79 2.79 2czdA1 ASN 129 HD21 0.01 0.44 0.12 -0.04 7.03 7.55 2czdA1 ASN 129 HD22 0.02 -0.11 0.03 -0.04 7.74 7.63 2czdA1 GLU 130 H 0.04 0.32 -0.29 -0.55 8.60 8.12 2czdA1 GLU 130 HA 0.02 0.07 0.52 -0.75 4.29 4.15 2czdA1 GLU 130 HB2 0.03 -0.00 0.12 -0.04 2.09 2.20 2czdA1 GLU 130 HB3 0.04 0.03 0.16 -0.04 1.99 2.17 2czdA1 GLU 130 HG2 0.02 0.01 0.08 -0.04 2.34 2.41 2czdA1 GLU 130 HG3 0.03 -0.08 0.02 -0.04 2.34 2.26 2czdA1 ILE 131 H 0.04 0.45 -0.04 -0.55 8.25 8.14 2czdA1 ILE 131 HA 0.03 0.02 0.47 -0.75 4.18 3.95 2czdA1 ILE 131 HB 0.04 0.04 0.10 -0.04 1.89 2.02 2czdA1 ILE 131 HG12 0.03 -0.04 -0.01 -0.04 1.49 1.43 2czdA1 ILE 131 HG13 0.04 0.08 0.04 -0.04 1.21 1.32 2czdA1 ILE 131 HG23 0.04 -0.03 -0.22 -0.04 0.93 0.68 2czdA1 ILE 131 HD13 0.03 -0.06 -0.05 -0.04 0.88 0.76 2czdA1 GLU 132 H 0.03 0.57 -0.13 -0.55 8.60 8.53 2czdA1 GLU 132 HA 0.02 0.06 0.30 -0.75 4.29 3.91 2czdA1 GLU 132 HB2 0.03 0.11 0.01 -0.04 2.09 2.21 2czdA1 GLU 132 HB3 0.03 -0.05 0.12 -0.04 1.99 2.04 2czdA1 GLU 132 HG2 0.02 0.05 -0.01 -0.04 2.34 2.35 2czdA1 GLU 132 HG3 0.02 0.10 -0.35 -0.04 2.34 2.07 2czdA1 PRO 133 HA 0.10 0.04 0.50 -0.51 4.44 4.57 2czdA1 PRO 133 HB2 0.10 0.09 0.06 -0.04 2.28 2.48 2czdA1 PRO 133 HB3 0.07 -0.07 -0.01 -0.04 2.02 1.96 2czdA1 PRO 133 HG2 0.03 0.04 -0.20 -0.04 2.03 1.86 2czdA1 PRO 133 HG3 0.04 -0.08 -0.02 -0.04 2.03 1.93 2czdA1 PRO 133 HD2 0.03 0.20 0.15 -0.04 3.68 4.02 2czdA1 PRO 133 HD3 0.04 0.01 0.07 -0.04 3.65 3.73 2czdA1 PHE 134 H 0.27 0.15 0.32 -0.55 8.34 8.53 2czdA1 PHE 134 HA 0.07 0.13 0.51 -0.75 4.62 4.58 2czdA1 PHE 134 HB2 0.18 -0.03 0.16 -0.04 3.15 3.42 2czdA1 PHE 134 HB3 0.15 0.07 0.13 -0.04 3.06 3.37 2czdA1 PHE 134 HD2 -0.00 -0.01 -0.13 -0.04 7.28 7.10 2czdA1 PHE 134 HE2 -0.17 -0.02 -0.12 -0.04 7.38 7.03 2czdA1 PHE 134 HZ 0.03 0.01 -0.11 -0.04 7.32 7.21 2czdA1 GLY 135 H 0.15 0.28 0.13 -0.55 8.43 8.43 2czdA1 GLY 135 HA2 -0.13 0.24 0.52 -0.51 4.01 4.13 2czdA1 GLY 135 HA3 -0.12 -0.05 0.26 -0.51 4.01 3.60 2czdA1 VAL 136 H -0.01 0.73 0.34 -0.55 8.24 8.74 2czdA1 VAL 136 HA 0.03 0.06 0.83 -0.75 4.13 4.29 2czdA1 VAL 136 HB 0.05 -0.02 0.13 -0.04 2.12 2.23 2czdA1 VAL 136 HG13 0.03 -0.01 -0.15 -0.04 0.97 0.81 2czdA1 VAL 136 HG23 0.03 0.03 -0.20 -0.04 0.95 0.77 2czdA1 ILE 137 H 0.03 0.34 0.25 -0.55 8.25 8.32 2czdA1 ILE 137 HA 0.03 0.26 0.92 -0.75 4.18 4.64 2czdA1 ILE 137 HB 0.03 -0.10 0.17 -0.04 1.89 1.95 2czdA1 ILE 137 HG12 0.00 -0.00 -0.20 -0.04 1.49 1.25 2czdA1 ILE 137 HG13 -0.00 -0.08 -0.12 -0.04 1.21 0.97 2czdA1 ILE 137 HG23 0.04 -0.00 -0.17 -0.04 0.93 0.76 2czdA1 ILE 137 HD13 0.01 0.01 -0.18 -0.04 0.88 0.68 2czdA1 ALA 138 H 0.05 0.71 0.20 -0.55 8.40 8.81 2czdA1 ALA 138 HA 0.06 0.17 0.89 -0.75 4.34 4.71 2czdA1 ALA 138 HB3 0.05 0.02 -0.11 -0.04 1.41 1.32 2czdA1 PRO 139 HA 0.04 -0.01 0.39 -0.51 4.44 4.35 2czdA1 PRO 139 HB2 0.03 0.03 -0.07 -0.04 2.28 2.23 2czdA1 PRO 139 HB3 0.05 -0.09 -0.10 -0.04 2.02 1.83 2czdA1 PRO 139 HG2 0.06 -0.04 -0.44 -0.04 2.03 1.57 2czdA1 PRO 139 HG3 0.07 0.03 -0.13 -0.04 2.03 1.95 2czdA1 PRO 139 HD2 0.06 0.10 0.06 -0.04 3.68 3.85 2czdA1 PRO 139 HD3 0.07 0.32 -0.01 -0.04 3.65 3.98 2czdA1 GLY 140 H 0.03 0.48 0.22 -0.55 8.43 8.61 2czdA1 GLY 140 HA2 0.02 0.15 0.46 -0.51 4.01 4.13 2czdA1 GLY 140 HA3 0.02 0.07 0.14 -0.51 4.01 3.73 2czdA1 THR 141 H 0.02 -0.01 -0.20 -0.55 8.28 7.55 2czdA1 THR 141 HA 0.02 0.18 0.40 -0.75 4.39 4.24 2czdA1 THR 141 HB 0.01 -0.05 0.02 -0.04 4.32 4.26 2czdA1 THR 141 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 2czdA1 ARG 142 H 0.01 0.10 -0.35 -0.55 8.46 7.67 2czdA1 ARG 142 HA -0.00 0.17 0.69 -0.75 4.34 4.45 2czdA1 ARG 142 HB2 -0.01 -0.00 0.13 -0.04 1.90 1.97 2czdA1 ARG 142 HB3 -0.02 -0.03 0.04 -0.04 1.80 1.76 2czdA1 ARG 142 HG2 -0.01 0.06 -0.03 -0.04 1.67 1.65 2czdA1 ARG 142 HG3 -0.01 -0.05 -0.08 -0.04 1.67 1.48 2czdA1 ARG 142 HD2 -0.04 0.00 -0.01 -0.04 3.22 3.13 2czdA1 ARG 142 HD3 -0.04 0.01 -0.01 -0.04 3.22 3.14 2czdA1 PRO 143 HA 0.02 0.09 0.36 -0.51 4.44 4.40 2czdA1 PRO 143 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 2czdA1 PRO 143 HB3 0.01 0.06 0.12 -0.04 2.02 2.16 2czdA1 PRO 143 HG2 0.01 -0.04 0.04 -0.04 2.03 2.00 2czdA1 PRO 143 HG3 0.00 0.03 0.08 -0.04 2.03 2.11 2czdA1 PRO 143 HD2 0.00 0.01 0.26 -0.04 3.68 3.92 2czdA1 PRO 143 HD3 0.01 0.36 0.15 -0.04 3.65 4.12 2czdA1 GLU 144 H 0.01 0.09 -0.44 -0.55 8.60 7.71 2czdA1 GLU 144 HA 0.03 0.13 0.45 -0.75 4.29 4.14 2czdA1 GLU 144 HB2 0.03 0.03 0.08 -0.04 2.09 2.19 2czdA1 GLU 144 HB3 0.01 0.01 0.04 -0.04 1.99 2.02 2czdA1 GLU 144 HG2 -0.01 0.05 -0.25 -0.04 2.34 2.09 2czdA1 GLU 144 HG3 -0.00 0.03 -0.07 -0.04 2.34 2.25 2czdA1 ARG 145 H 0.02 0.62 -0.24 -0.55 8.46 8.30 2czdA1 ARG 145 HA 0.05 0.03 0.45 -0.75 4.34 4.12 2czdA1 ARG 145 HB2 0.02 0.31 0.05 -0.04 1.90 2.24 2czdA1 ARG 145 HB3 0.02 -0.06 0.02 -0.04 1.80 1.74 2czdA1 ARG 145 HG2 -0.03 0.00 0.05 -0.04 1.67 1.65 2czdA1 ARG 145 HG3 -0.03 -0.05 0.01 -0.04 1.67 1.56 2czdA1 ARG 145 HD2 -0.14 -0.02 -0.11 -0.04 3.22 2.91 2czdA1 ARG 145 HD3 -0.14 -0.02 -0.04 -0.04 3.22 2.98 2czdA1 ILE 146 H 0.04 0.31 -0.31 -0.55 8.25 7.75 2czdA1 ILE 146 HA 0.05 0.03 0.30 -0.75 4.18 3.81 2czdA1 ILE 146 HB 0.03 0.11 0.07 -0.04 1.89 2.06 2czdA1 ILE 146 HG12 0.03 -0.00 -0.12 -0.04 1.49 1.36 2czdA1 ILE 146 HG13 0.03 -0.04 -0.11 -0.04 1.21 1.06 2czdA1 ILE 146 HG23 0.02 0.07 -0.37 -0.04 0.93 0.61 2czdA1 ILE 146 HD13 0.02 0.01 -0.01 -0.04 0.88 0.86 2czdA1 GLY 147 H 0.05 0.14 -0.19 -0.55 8.43 7.89 2czdA1 GLY 147 HA2 0.02 0.29 0.46 -0.51 4.01 4.27 2czdA1 GLY 147 HA3 0.04 0.02 0.30 -0.51 4.01 3.86 2czdA1 TYR 148 H 0.17 0.35 -0.23 -0.55 8.29 8.03 2czdA1 TYR 148 HA 0.01 0.02 0.37 -0.75 4.56 4.20 2czdA1 TYR 148 HB2 0.01 0.03 0.09 -0.04 3.06 3.15 2czdA1 TYR 148 HB3 0.01 0.05 0.14 -0.04 2.98 3.13 2czdA1 TYR 148 HD2 0.01 0.03 -0.17 -0.04 7.15 6.98 2czdA1 TYR 148 HE2 0.01 -0.03 -0.06 -0.04 6.85 6.72 2czdA1 ILE 149 H 0.19 0.61 -0.18 -0.55 8.25 8.32 2czdA1 ILE 149 HA 0.09 -0.01 0.46 -0.75 4.18 3.97 2czdA1 ILE 149 HB 0.09 0.12 0.09 -0.04 1.89 2.15 2czdA1 ILE 149 HG12 0.20 -0.07 -0.04 -0.04 1.49 1.54 2czdA1 ILE 149 HG13 0.25 0.02 0.03 -0.04 1.21 1.47 2czdA1 ILE 149 HG23 0.07 -0.01 -0.18 -0.04 0.93 0.76 2czdA1 ILE 149 HD13 0.09 -0.02 -0.05 -0.04 0.88 0.86 2czdA1 ARG 150 H 0.03 0.59 -0.10 -0.55 8.46 8.44 2czdA1 ARG 150 HA -0.00 0.02 0.33 -0.75 4.34 3.94 2czdA1 ARG 150 HB2 0.01 0.03 0.15 -0.04 1.90 2.05 2czdA1 ARG 150 HB3 -0.00 0.04 0.20 -0.04 1.80 2.01 2czdA1 ARG 150 HG2 -0.01 0.04 0.04 -0.04 1.67 1.69 2czdA1 ARG 150 HG3 -0.02 -0.03 -0.19 -0.04 1.67 1.39 2czdA1 ARG 150 HD2 -0.01 0.06 0.09 -0.04 3.22 3.31 2czdA1 ARG 150 HD3 -0.02 -0.05 0.03 -0.04 3.22 3.14 2czdA1 ASP 151 H -0.04 0.53 -0.20 -0.55 8.40 8.14 2czdA1 ASP 151 HA -0.04 0.03 0.42 -0.75 4.63 4.28 2czdA1 ASP 151 HB2 -0.13 0.11 0.12 -0.04 2.71 2.76 2czdA1 ASP 151 HB3 -0.09 -0.09 0.01 -0.04 2.70 2.48 2czdA1 ARG 152 H -0.10 0.31 -0.36 -0.55 8.46 7.76 2czdA1 ARG 152 HA -0.07 0.09 0.70 -0.75 4.34 4.31 2czdA1 ARG 152 HB2 -0.11 0.07 0.10 -0.04 1.90 1.91 2czdA1 ARG 152 HB3 -0.06 -0.11 0.09 -0.04 1.80 1.68 2czdA1 ARG 152 HG2 -0.16 -0.06 -0.01 -0.04 1.67 1.40 2czdA1 ARG 152 HG3 -0.27 -0.00 -0.12 -0.04 1.67 1.24 2czdA1 ARG 152 HD2 -0.79 0.13 -0.03 -0.04 3.22 2.49 2czdA1 ARG 152 HD3 -0.21 -0.10 -0.00 -0.04 3.22 2.86 2czdA1 LEU 153 H -0.03 0.38 -0.26 -0.55 8.37 7.92 2czdA1 LEU 153 HA 0.00 -0.03 0.64 -0.75 4.35 4.21 2czdA1 LEU 153 HB2 0.01 -0.01 -0.05 -0.04 1.64 1.55 2czdA1 LEU 153 HB3 -0.01 0.08 0.03 -0.04 1.64 1.71 2czdA1 LEU 153 HG -0.01 0.17 -0.18 -0.04 1.64 1.58 2czdA1 LEU 153 HD13 0.02 -0.05 -0.06 -0.04 0.93 0.79 2czdA1 LEU 153 HD23 -0.00 -0.02 -0.23 -0.04 0.89 0.59 2czdA1 LYS 154 H 0.00 0.04 0.12 -0.55 8.42 8.04 2czdA1 LYS 154 HA -0.01 -0.01 0.38 -0.75 4.32 3.92 2czdA1 LYS 154 HB2 0.00 -0.04 0.18 -0.04 1.87 1.97 2czdA1 LYS 154 HB3 0.00 -0.02 0.09 -0.04 1.79 1.82 2czdA1 LYS 154 HG2 -0.00 0.29 -0.09 -0.04 1.46 1.61 2czdA1 LYS 154 HG3 -0.00 -0.11 0.09 -0.04 1.46 1.40 2czdA1 LYS 154 HD2 0.01 0.08 0.07 -0.04 1.69 1.80 2czdA1 LYS 154 HD3 0.01 -0.04 0.03 -0.04 1.68 1.63 2czdA1 LYS 154 HE2 0.01 -0.10 0.03 -0.04 2.99 2.88 2czdA1 LYS 154 HE3 0.01 -0.08 0.06 -0.04 2.99 2.94 2czdA1 GLU 155 H -0.01 0.04 0.20 -0.55 8.60 8.28 2czdA1 GLU 155 HA -0.02 0.11 0.48 -0.75 4.29 4.11 2czdA1 GLU 155 HB2 -0.01 0.03 0.17 -0.04 2.09 2.24 2czdA1 GLU 155 HB3 -0.01 -0.05 0.12 -0.04 1.99 2.02 2czdA1 GLU 155 HG2 -0.01 -0.00 -0.08 -0.04 2.34 2.21 2czdA1 GLU 155 HG3 -0.02 0.03 0.08 -0.04 2.34 2.39 2czdA1 GLY 156 H -0.03 0.17 0.13 -0.55 8.43 8.15 2czdA1 GLY 156 HA2 -0.02 -0.06 0.33 -0.51 4.01 3.75 2czdA1 GLY 156 HA3 -0.01 0.18 0.79 -0.51 4.01 4.46 2czdA1 ILE 157 H -0.03 0.50 -0.27 -0.55 8.25 7.90 2czdA1 ILE 157 HA -0.10 0.24 0.70 -0.75 4.18 4.27 2czdA1 ILE 157 HB -0.03 0.02 -0.02 -0.04 1.89 1.82 2czdA1 ILE 157 HG12 -0.01 0.18 -0.13 -0.04 1.49 1.49 2czdA1 ILE 157 HG13 -0.01 -0.01 -0.18 -0.04 1.21 0.97 2czdA1 ILE 157 HG23 -0.04 0.03 -0.31 -0.04 0.93 0.58 2czdA1 ILE 157 HD13 0.01 -0.05 -0.08 -0.04 0.88 0.72 2czdA1 LYS 158 H -0.31 0.67 0.37 -0.55 8.42 8.59 2czdA1 LYS 158 HA -0.11 0.14 0.61 -0.75 4.32 4.20 2czdA1 LYS 158 HB2 -0.50 -0.06 0.04 -0.04 1.87 1.31 2czdA1 LYS 158 HB3 -0.07 -0.08 0.06 -0.04 1.79 1.66 2czdA1 LYS 158 HG2 -0.52 0.22 0.13 -0.04 1.46 1.24 2czdA1 LYS 158 HG3 -0.50 -0.07 0.00 -0.04 1.46 0.84 2czdA1 LYS 158 HD2 -0.10 -0.04 -0.00 -0.04 1.69 1.51 2czdA1 LYS 158 HD3 -0.12 0.03 -0.19 -0.04 1.68 1.35 2czdA1 LYS 158 HE2 -0.09 0.11 -0.00 -0.04 2.99 2.97 2czdA1 LYS 158 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.89 2czdA1 ILE 159 H -0.02 0.17 0.27 -0.55 8.25 8.12 2czdA1 ILE 159 HA 0.01 0.27 1.04 -0.75 4.18 4.75 2czdA1 ILE 159 HB 0.00 0.18 0.27 -0.04 1.89 2.29 2czdA1 ILE 159 HG12 0.01 -0.05 -0.14 -0.04 1.49 1.28 2czdA1 ILE 159 HG13 -0.01 0.07 -0.33 -0.04 1.21 0.90 2czdA1 ILE 159 HG23 0.03 -0.04 -0.23 -0.04 0.93 0.65 2czdA1 ILE 159 HD13 0.01 0.04 -0.11 -0.04 0.88 0.78 2czdA1 LEU 160 H 0.05 0.63 0.33 -0.55 8.37 8.83 2czdA1 LEU 160 HA 0.16 0.22 0.86 -0.75 4.35 4.84 2czdA1 LEU 160 HB2 0.03 -0.06 -0.01 -0.04 1.64 1.56 2czdA1 LEU 160 HB3 0.04 -0.06 -0.16 -0.04 1.64 1.41 2czdA1 LEU 160 HG 0.13 0.10 -0.23 -0.04 1.64 1.59 2czdA1 LEU 160 HD13 0.03 -0.01 -0.33 -0.04 0.93 0.58 2czdA1 LEU 160 HD23 -0.17 -0.02 -0.24 -0.04 0.89 0.42 2czdA1 ALA 161 H 0.08 0.78 0.26 -0.55 8.40 8.97 2czdA1 ALA 161 HA 0.05 0.27 1.10 -0.75 4.34 5.00 2czdA1 ALA 161 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 2czdA1 PRO 162 HA 0.04 0.31 0.81 -0.51 4.44 5.09 2czdA1 PRO 162 HB2 0.04 -0.03 0.04 -0.04 2.28 2.29 2czdA1 PRO 162 HB3 0.04 0.03 -0.00 -0.04 2.02 2.04 2czdA1 PRO 162 HG2 0.04 -0.10 -0.06 -0.04 2.03 1.87 2czdA1 PRO 162 HG3 0.04 0.03 -0.06 -0.04 2.03 2.00 2czdA1 PRO 162 HD2 0.04 0.30 0.03 -0.04 3.68 4.01 2czdA1 PRO 162 HD3 0.04 0.20 -0.10 -0.04 3.65 3.75 2czdA1 GLY 163 H 0.03 0.17 0.15 -0.55 8.43 8.23 2czdA1 GLY 163 HA2 0.02 0.01 0.27 -0.51 4.01 3.80 2czdA1 GLY 163 HA3 0.03 -0.05 0.31 -0.51 4.01 3.79 2czdA1 ILE 164 H 0.02 0.09 -0.24 -0.55 8.25 7.57 2czdA1 ILE 164 HA 0.01 0.17 0.40 -0.75 4.18 4.01 2czdA1 ILE 164 HB 0.01 -0.02 -0.04 -0.04 1.89 1.81 2czdA1 ILE 164 HG12 0.02 -0.08 -0.20 -0.04 1.49 1.19 2czdA1 ILE 164 HG13 0.02 0.07 -0.04 -0.04 1.21 1.21 2czdA1 ILE 164 HG23 0.01 0.03 -0.18 -0.04 0.93 0.74 2czdA1 ILE 164 HD13 0.02 0.01 -0.16 -0.04 0.88 0.71 2czdA1 GLY 165 H 0.01 0.15 0.14 -0.55 8.43 8.18 2czdA1 GLY 165 HA2 0.00 0.04 0.38 -0.51 4.01 3.92 2czdA1 GLY 165 HA3 0.00 0.01 0.36 -0.51 4.01 3.87 2czdA1 ALA 166 H -0.01 0.12 0.15 -0.55 8.40 8.12 2czdA1 ALA 166 HA -0.01 0.17 0.51 -0.75 4.34 4.27 2czdA1 ALA 166 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 2czdA1 GLN 167 H -0.00 -0.04 -0.33 -0.55 8.47 7.56 2czdA1 GLN 167 HA -0.01 0.06 0.51 -0.75 4.36 4.17 2czdA1 GLN 167 HB2 -0.00 -0.02 0.03 -0.04 2.15 2.12 2czdA1 GLN 167 HB3 -0.00 0.09 0.04 -0.04 2.02 2.10 2czdA1 GLN 167 HG2 -0.00 0.05 0.02 -0.04 2.40 2.42 2czdA1 GLN 167 HG3 -0.00 -0.16 0.04 -0.04 2.39 2.22 2czdA1 GLN 167 HE21 -0.00 0.04 0.03 -0.04 6.97 6.99 2czdA1 GLN 167 HE22 -0.00 -0.05 0.03 -0.04 7.69 7.63 2czdA1 GLY 168 H -0.01 0.11 0.18 -0.55 8.43 8.16 2czdA1 GLY 168 HA2 -0.01 0.04 0.39 -0.51 4.01 3.92 2czdA1 GLY 168 HA3 -0.01 0.07 0.36 -0.51 4.01 3.92 2czdA1 GLY 169 H -0.01 0.17 0.16 -0.55 8.43 8.20 2czdA1 GLY 169 HA2 -0.01 0.11 0.38 -0.51 4.01 3.98 2czdA1 GLY 169 HA3 -0.01 0.19 0.60 -0.51 4.01 4.29 2czdA1 LYS 170 H -0.00 0.52 -0.40 -0.55 8.42 7.99 2czdA1 LYS 170 HA -0.00 0.06 0.38 -0.75 4.32 4.01 2czdA1 LYS 170 HB2 -0.00 0.24 0.05 -0.04 1.87 2.13 2czdA1 LYS 170 HB3 0.00 -0.09 -0.00 -0.04 1.79 1.66 2czdA1 LYS 170 HG2 -0.00 -0.00 -0.01 -0.04 1.46 1.41 2czdA1 LYS 170 HG3 -0.00 0.12 -0.12 -0.04 1.46 1.42 2czdA1 LYS 170 HD2 -0.00 -0.21 -0.05 -0.04 1.69 1.39 2czdA1 LYS 170 HD3 0.00 -0.06 0.07 -0.04 1.68 1.65 2czdA1 LYS 170 HE2 -0.00 0.05 0.01 -0.04 2.99 3.01 2czdA1 LYS 170 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.95 2czdA1 ALA 171 H -0.00 0.17 -0.10 -0.55 8.40 7.91 2czdA1 ALA 171 HA 0.00 0.04 0.38 -0.75 4.34 4.02 2czdA1 ALA 171 HB3 0.00 0.03 -0.02 -0.04 1.41 1.39 2czdA1 LYS 172 H -0.01 -0.02 -0.39 -0.55 8.42 7.44 2czdA1 LYS 172 HA -0.02 0.17 0.46 -0.75 4.32 4.17 2czdA1 LYS 172 HB2 -0.02 0.21 0.10 -0.04 1.87 2.11 2czdA1 LYS 172 HB3 -0.02 -0.01 0.12 -0.04 1.79 1.84 2czdA1 LYS 172 HG2 -0.02 -0.09 -0.15 -0.04 1.46 1.15 2czdA1 LYS 172 HG3 -0.03 0.20 0.11 -0.04 1.46 1.70 2czdA1 LYS 172 HD2 -0.02 0.22 0.05 -0.04 1.69 1.89 2czdA1 LYS 172 HD3 -0.02 -0.12 0.02 -0.04 1.68 1.52 2czdA1 LYS 172 HE2 -0.02 -0.06 0.00 -0.04 2.99 2.87 2czdA1 LYS 172 HE3 -0.02 -0.07 -0.01 -0.04 2.99 2.85 2czdA1 ASP 173 H -0.01 0.54 -0.14 -0.55 8.40 8.25 2czdA1 ASP 173 HA -0.01 0.03 0.39 -0.75 4.63 4.28 2czdA1 ASP 173 HB2 -0.00 0.09 0.16 -0.04 2.71 2.91 2czdA1 ASP 173 HB3 -0.00 -0.07 -0.02 -0.04 2.70 2.57 2czdA1 ALA 174 H -0.00 0.48 -0.20 -0.55 8.40 8.14 2czdA1 ALA 174 HA 0.00 -0.01 0.42 -0.75 4.34 4.00 2czdA1 ALA 174 HB3 0.01 0.01 0.09 -0.04 1.41 1.49 2czdA1 VAL 175 H -0.01 0.49 -0.13 -0.55 8.24 8.04 2czdA1 VAL 175 HA -0.03 0.25 0.52 -0.75 4.13 4.13 2czdA1 VAL 175 HB -0.03 0.08 0.20 -0.04 2.12 2.33 2czdA1 VAL 175 HG13 -0.06 0.03 -0.09 -0.04 0.97 0.81 2czdA1 VAL 175 HG23 -0.03 0.04 -0.02 -0.04 0.95 0.90 2czdA1 LYS 176 H -0.02 0.55 -0.06 -0.55 8.42 8.34 2czdA1 LYS 176 HA -0.02 0.05 0.41 -0.75 4.32 4.00 2czdA1 LYS 176 HB2 -0.01 0.06 0.15 -0.04 1.87 2.03 2czdA1 LYS 176 HB3 -0.01 -0.08 0.03 -0.04 1.79 1.69 2czdA1 LYS 176 HG2 -0.02 -0.08 0.02 -0.04 1.46 1.34 2czdA1 LYS 176 HG3 -0.02 -0.04 0.05 -0.04 1.46 1.41 2czdA1 LYS 176 HD2 -0.03 -0.09 0.00 -0.04 1.69 1.53 2czdA1 LYS 176 HD3 -0.02 0.44 0.14 -0.04 1.68 2.20 2czdA1 LYS 176 HE2 -0.04 0.18 0.10 -0.04 2.99 3.19 2czdA1 LYS 176 HE3 -0.03 -0.09 0.02 -0.04 2.99 2.86 2czdA1 ALA 177 H -0.01 0.39 -0.40 -0.55 8.40 7.83 2czdA1 ALA 177 HA -0.00 0.03 0.52 -0.75 4.34 4.13 2czdA1 ALA 177 HB3 0.01 -0.04 0.08 -0.04 1.41 1.41 2czdA1 GLY 178 H -0.01 0.44 -0.38 -0.55 8.43 7.92 2czdA1 GLY 178 HA2 -0.02 0.01 0.19 -0.51 4.01 3.68 2czdA1 GLY 178 HA3 -0.01 0.13 0.85 -0.51 4.01 4.48 2czdA1 ALA 179 H -0.01 0.51 0.18 -0.55 8.40 8.54 2czdA1 ALA 179 HA 0.00 0.01 0.67 -0.75 4.34 4.27 2czdA1 ALA 179 HB3 0.01 -0.02 -0.15 -0.04 1.41 1.21 2czdA1 ASP 180 H -0.03 0.24 0.38 -0.55 8.40 8.45 2czdA1 ASP 180 HA -0.18 0.12 0.55 -0.75 4.63 4.37 2czdA1 ASP 180 HB2 -0.07 -0.02 0.16 -0.04 2.71 2.74 2czdA1 ASP 180 HB3 -0.44 -0.01 0.05 -0.04 2.70 2.26 2czdA1 TYR 181 H 0.07 0.34 0.21 -0.55 8.29 8.36 2czdA1 TYR 181 HA 0.02 0.53 0.93 -0.75 4.56 5.29 2czdA1 TYR 181 HB2 0.01 -0.18 -0.02 -0.04 3.06 2.83 2czdA1 TYR 181 HB3 0.02 -0.06 -0.18 -0.04 2.98 2.72 2czdA1 TYR 181 HD2 0.02 -0.02 -0.29 -0.04 7.15 6.82 2czdA1 TYR 181 HE2 0.05 -0.00 -0.15 -0.04 6.85 6.71 2czdA1 ILE 182 H 0.13 0.76 0.30 -0.55 8.25 8.90 2czdA1 ILE 182 HA 0.07 0.20 0.96 -0.75 4.18 4.66 2czdA1 ILE 182 HB 0.06 -0.00 0.09 -0.04 1.89 2.00 2czdA1 ILE 182 HG12 0.02 0.15 -0.18 -0.04 1.49 1.45 2czdA1 ILE 182 HG13 0.02 -0.03 -0.06 -0.04 1.21 1.10 2czdA1 ILE 182 HG23 0.03 -0.03 -0.14 -0.04 0.93 0.76 2czdA1 ILE 182 HD13 0.02 0.00 -0.12 -0.04 0.88 0.74 2czdA1 ILE 183 H 0.06 0.61 0.07 -0.55 8.25 8.44 2czdA1 ILE 183 HA 0.06 0.26 0.80 -0.75 4.18 4.54 2czdA1 ILE 183 HB 0.04 -0.13 -0.04 -0.04 1.89 1.72 2czdA1 ILE 183 HG12 0.02 0.04 -0.21 -0.04 1.49 1.30 2czdA1 ILE 183 HG13 0.06 0.01 -0.36 -0.04 1.21 0.87 2czdA1 ILE 183 HG23 0.04 -0.02 -0.21 -0.04 0.93 0.70 2czdA1 ILE 183 HD13 0.02 -0.01 -0.26 -0.04 0.88 0.59 2czdA1 VAL 184 H 0.05 0.79 0.40 -0.55 8.24 8.93 2czdA1 VAL 184 HA 0.02 0.06 0.93 -0.75 4.13 4.39 2czdA1 VAL 184 HB 0.04 0.06 0.05 -0.04 2.12 2.23 2czdA1 VAL 184 HG13 -0.01 -0.00 -0.18 -0.04 0.97 0.73 2czdA1 VAL 184 HG23 0.03 0.05 -0.25 -0.04 0.95 0.74 2czdA1 GLY 185 H -0.02 0.09 0.10 -0.55 8.43 8.05 2czdA1 GLY 185 HA2 0.16 0.36 1.00 -0.51 4.01 5.02 2czdA1 GLY 185 HA3 0.05 -0.01 0.46 -0.51 4.01 4.00 2czdA1 ARG 186 H -0.31 0.18 0.17 -0.55 8.46 7.96 2czdA1 ARG 186 HA -1.57 0.06 0.32 -0.75 4.34 2.40 2czdA1 ARG 186 HB2 -0.20 -0.01 0.07 -0.04 1.90 1.72 2czdA1 ARG 186 HB3 -0.25 0.10 -0.03 -0.04 1.80 1.59 2czdA1 ARG 186 HG2 -0.15 0.07 0.05 -0.04 1.67 1.60 2czdA1 ARG 186 HG3 -0.10 -0.07 0.12 -0.04 1.67 1.58 2czdA1 ARG 186 HD2 -0.04 -0.00 0.02 -0.04 3.22 3.15 2czdA1 ARG 186 HD3 -0.03 0.06 0.00 -0.04 3.22 3.21 2czdA1 ALA 187 H -0.18 0.01 -0.27 -0.55 8.40 7.41 2czdA1 ALA 187 HA -0.10 0.10 0.32 -0.75 4.34 3.90 2czdA1 ALA 187 HB3 -0.06 0.01 -0.01 -0.04 1.41 1.31 2czdA1 ILE 188 H -0.16 0.36 -0.37 -0.55 8.25 7.53 2czdA1 ILE 188 HA -0.04 0.21 0.97 -0.75 4.18 4.56 2czdA1 ILE 188 HB 0.01 0.05 0.04 -0.04 1.89 1.94 2czdA1 ILE 188 HG12 -0.01 0.03 -0.24 -0.04 1.49 1.23 2czdA1 ILE 188 HG13 -0.02 -0.13 -0.33 -0.04 1.21 0.69 2czdA1 ILE 188 HG23 0.04 0.03 -0.16 -0.04 0.93 0.79 2czdA1 ILE 188 HD13 0.03 0.02 -0.09 -0.04 0.88 0.80 2czdA1 TYR 189 H -0.18 0.38 0.06 -0.55 8.29 7.99 2czdA1 TYR 189 HA -0.02 0.15 0.24 -0.75 4.56 4.18 2czdA1 TYR 189 HB2 -0.04 0.00 0.01 -0.04 3.06 2.99 2czdA1 TYR 189 HB3 -0.03 0.01 -0.02 -0.04 2.98 2.90 2czdA1 TYR 189 HD2 -0.04 0.12 -0.23 -0.04 7.15 6.96 2czdA1 TYR 189 HE2 -0.04 0.03 0.01 -0.04 6.85 6.81 2czdA1 ASN 190 H -0.25 0.43 -0.26 -0.55 8.53 7.91 2czdA1 ASN 190 HA 0.06 0.17 0.77 -0.75 4.76 5.00 2czdA1 ASN 190 HB2 -0.17 0.10 0.06 -0.04 2.88 2.83 2czdA1 ASN 190 HB3 -0.03 -0.02 0.09 -0.04 2.79 2.79 2czdA1 ASN 190 HD21 0.14 -0.02 -0.01 -0.04 7.03 7.10 2czdA1 ASN 190 HD22 -0.02 -0.03 -0.01 -0.04 7.74 7.64 2czdA1 ALA 191 H -0.04 0.32 -0.49 -0.55 8.40 7.65 2czdA1 ALA 191 HA -0.03 0.08 0.43 -0.75 4.34 4.07 2czdA1 ALA 191 HB3 -0.03 0.05 -0.06 -0.04 1.41 1.33 2czdA1 PRO 192 HA -0.00 0.09 0.41 -0.51 4.44 4.43 2czdA1 PRO 192 HB2 -0.01 -0.04 0.07 -0.04 2.28 2.26 2czdA1 PRO 192 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 2czdA1 PRO 192 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 2czdA1 PRO 192 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 2czdA1 PRO 192 HD2 -0.02 0.06 0.18 -0.04 3.68 3.86 2czdA1 PRO 192 HD3 -0.02 0.19 0.20 -0.04 3.65 3.97 2czdA1 ASN 193 H -0.01 0.12 -0.28 -0.55 8.53 7.81 2czdA1 ASN 193 HA 0.00 0.26 0.78 -0.75 4.76 5.05 2czdA1 ASN 193 HB2 -0.01 0.08 -0.05 -0.04 2.88 2.86 2czdA1 ASN 193 HB3 -0.01 -0.06 0.16 -0.04 2.79 2.83 2czdA1 ASN 193 HD21 0.00 0.04 0.02 -0.04 7.03 7.05 2czdA1 ASN 193 HD22 -0.00 0.04 0.01 -0.04 7.74 7.75 2czdA1 PRO 194 HA -0.01 0.12 0.47 -0.51 4.44 4.51 2czdA1 PRO 194 HB2 0.02 -0.00 0.00 -0.04 2.28 2.26 2czdA1 PRO 194 HB3 0.03 0.01 -0.07 -0.04 2.02 1.95 2czdA1 PRO 194 HG2 0.03 0.00 0.02 -0.04 2.03 2.04 2czdA1 PRO 194 HG3 0.03 0.20 -0.02 -0.04 2.03 2.19 2czdA1 PRO 194 HD2 0.01 0.04 0.11 -0.04 3.68 3.81 2czdA1 PRO 194 HD3 0.01 0.43 -0.31 -0.04 3.65 3.74 2czdA1 ARG 195 H 0.01 0.15 -0.24 -0.55 8.46 7.82 2czdA1 ARG 195 HA 0.03 0.11 0.34 -0.75 4.34 4.07 2czdA1 ARG 195 HB2 0.04 0.10 0.03 -0.04 1.90 2.03 2czdA1 ARG 195 HB3 0.02 -0.10 0.05 -0.04 1.80 1.73 2czdA1 ARG 195 HG2 0.07 -0.08 -0.20 -0.04 1.67 1.43 2czdA1 ARG 195 HG3 0.19 0.07 0.09 -0.04 1.67 1.98 2czdA1 ARG 195 HD2 0.13 -0.02 0.01 -0.04 3.22 3.30 2czdA1 ARG 195 HD3 0.07 0.20 0.11 -0.04 3.22 3.56 2czdA1 GLU 196 H -0.03 0.11 -0.18 -0.55 8.60 7.96 2czdA1 GLU 196 HA -0.11 0.08 0.45 -0.75 4.29 3.95 2czdA1 GLU 196 HB2 -0.03 0.05 0.12 -0.04 2.09 2.18 2czdA1 GLU 196 HB3 -0.04 0.01 -0.01 -0.04 1.99 1.91 2czdA1 GLU 196 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.27 2czdA1 GLU 196 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 2czdA1 ALA 197 H -0.05 0.45 -0.23 -0.55 8.40 8.03 2czdA1 ALA 197 HA -0.05 0.01 0.49 -0.75 4.34 4.03 2czdA1 ALA 197 HB3 -0.04 0.04 0.15 -0.04 1.41 1.52 2czdA1 ALA 198 H -0.07 0.66 -0.06 -0.55 8.40 8.39 2czdA1 ALA 198 HA -0.02 -0.04 0.43 -0.75 4.34 3.96 2czdA1 ALA 198 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 2czdA1 LYS 199 H -0.40 0.59 -0.10 -0.55 8.42 7.95 2czdA1 LYS 199 HA -0.84 0.06 0.42 -0.75 4.32 3.21 2czdA1 LYS 199 HB2 -1.33 0.03 0.10 -0.04 1.87 0.63 2czdA1 LYS 199 HB3 -0.37 0.04 0.17 -0.04 1.79 1.58 2czdA1 LYS 199 HG2 -0.13 -0.02 -0.23 -0.04 1.46 1.05 2czdA1 LYS 199 HG3 -0.21 0.00 0.03 -0.04 1.46 1.24 2czdA1 LYS 199 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2czdA1 LYS 199 HD3 -0.10 -0.03 -0.01 -0.04 1.68 1.50 2czdA1 LYS 199 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2czdA1 LYS 199 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2czdA1 ALA 200 H -0.13 0.53 -0.24 -0.55 8.40 8.01 2czdA1 ALA 200 HA -0.03 -0.00 0.36 -0.75 4.34 3.90 2czdA1 ALA 200 HB3 -0.04 0.03 0.13 -0.04 1.41 1.49 2czdA1 ILE 201 H -0.02 0.50 -0.16 -0.55 8.25 8.02 2czdA1 ILE 201 HA 0.01 -0.03 0.43 -0.75 4.18 3.83 2czdA1 ILE 201 HB 0.03 0.13 0.11 -0.04 1.89 2.12 2czdA1 ILE 201 HG12 -0.00 -0.07 -0.02 -0.04 1.49 1.36 2czdA1 ILE 201 HG13 -0.01 0.15 0.05 -0.04 1.21 1.36 2czdA1 ILE 201 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.76 2czdA1 ILE 201 HD13 -0.01 -0.03 -0.14 -0.04 0.88 0.66 2czdA1 TYR 202 H 0.13 0.64 -0.06 -0.55 8.29 8.45 2czdA1 TYR 202 HA 0.04 0.01 0.44 -0.75 4.56 4.30 2czdA1 TYR 202 HB2 0.10 0.10 0.18 -0.04 3.06 3.40 2czdA1 TYR 202 HB3 -0.00 0.08 0.24 -0.04 2.98 3.26 2czdA1 TYR 202 HD2 0.13 0.02 -0.01 -0.04 7.15 7.25 2czdA1 TYR 202 HE2 0.09 -0.03 -0.03 -0.04 6.85 6.85 2czdA1 ASP 203 H 0.11 0.66 -0.12 -0.55 8.40 8.50 2czdA1 ASP 203 HA -0.05 0.01 0.44 -0.75 4.63 4.28 2czdA1 ASP 203 HB2 0.02 0.07 0.12 -0.04 2.71 2.89 2czdA1 ASP 203 HB3 0.02 -0.06 0.03 -0.04 2.70 2.64 2czdA1 GLU 204 H -0.00 0.37 -0.22 -0.55 8.60 8.21 2czdA1 GLU 204 HA -0.02 0.04 0.46 -0.75 4.29 4.01 2czdA1 GLU 204 HB2 -0.01 0.03 0.13 -0.04 2.09 2.20 2czdA1 GLU 204 HB3 -0.01 0.07 0.11 -0.04 1.99 2.11 2czdA1 GLU 204 HG2 -0.02 0.10 0.11 -0.04 2.34 2.49 2czdA1 GLU 204 HG3 -0.01 -0.08 0.07 -0.04 2.34 2.27 2czdA1 ILE 205 H -0.04 0.49 -0.17 -0.55 8.25 7.98 2czdA1 ILE 205 HA -0.04 -0.15 0.34 -0.75 4.18 3.58 2czdA1 ILE 205 HB -0.08 0.14 0.10 -0.04 1.89 2.01 2czdA1 ILE 205 HG12 -0.01 -0.14 -0.20 -0.04 1.49 1.10 2czdA1 ILE 205 HG13 -0.00 0.08 -0.01 -0.04 1.21 1.24 2czdA1 ILE 205 HG23 -0.06 0.01 -0.17 -0.04 0.93 0.67 2czdA1 ILE 205 HD13 0.03 -0.01 -0.13 -0.04 0.88 0.73 2czdA1 ARG 206 H -0.16 0.34 -0.29 -0.55 8.46 7.79 2czdA1 ARG 206 HA -0.11 0.14 0.46 -0.75 4.34 4.07 2czdA1 ARG 206 HB2 -0.24 0.05 0.09 -0.04 1.90 1.76 2czdA1 ARG 206 HB3 -0.16 -0.07 0.06 -0.04 1.80 1.59 2czdA1 ARG 206 HG2 -0.49 0.14 0.01 -0.04 1.67 1.29 2czdA1 ARG 206 HG3 -0.57 -0.06 -0.01 -0.04 1.67 0.99 2czdA1 ARG 206 HD2 -0.15 0.06 -0.18 -0.04 3.22 2.91 2czdA1 ARG 206 HD3 -0.19 0.03 -0.05 -0.04 3.22 2.97