============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 2 1.000 -9.239 -5.650 11.131 -99.200 -91.000 HIS 8 0.900 -3.161 -0.679 -7.670 -99.200 -91.000 TYR 33 0.840 -5.517 4.206 19.797 -99.200 -91.000 TRP 36 1.040 -5.022 7.004 7.534 -99.200 -91.000 TRP6 36 1.020 -5.706 6.162 5.435 -99.200 -91.000 TYR 37 0.840 1.891 3.077 9.324 -99.200 -91.000 TYR 50 0.840 0.265 9.713 16.914 -99.200 -91.000 PHE 63 1.000 0.254 14.744 4.329 -99.200 -91.000 TYR 89 0.840 -0.177 9.091 0.946 -99.200 -91.000 TYR 90 0.840 1.229 0.542 1.556 -99.200 -91.000 TYR 94 0.840 -2.378 -1.518 16.500 -99.200 -91.000 PHE 101 1.000 1.115 -2.887 7.746 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cd0B1 ASN 1 HA -0.08 -0.12 0.13 -0.75 4.76 3.95 1cd0B1 PHE 2 H -0.35 0.22 0.11 -0.55 8.34 7.76 1cd0B1 PHE 2 HA 0.00 0.10 0.50 -0.75 4.62 4.47 1cd0B1 PHE 2 HB2 0.00 -0.23 0.20 -0.04 3.15 3.08 1cd0B1 PHE 2 HB3 0.00 0.19 -0.20 -0.04 3.06 3.01 1cd0B1 PHE 2 HD2 -0.01 0.03 -0.43 -0.04 7.28 6.83 1cd0B1 PHE 2 HE2 -0.03 0.03 -0.27 -0.04 7.38 7.07 1cd0B1 PHE 2 HZ -0.05 -0.04 -0.45 -0.04 7.32 6.74 1cd0B1 MET 3 H 0.25 0.10 0.23 -0.55 8.47 8.50 1cd0B1 MET 3 HA 0.07 0.22 0.91 -0.75 4.52 4.96 1cd0B1 MET 3 HB2 0.09 -0.03 0.06 -0.04 2.15 2.23 1cd0B1 MET 3 HB3 0.07 0.05 -0.01 -0.04 2.03 2.10 1cd0B1 MET 3 HG2 0.03 0.08 -0.11 -0.04 2.63 2.59 1cd0B1 MET 3 HG3 0.06 -0.07 -0.23 -0.04 2.56 2.28 1cd0B1 MET 3 HE3 0.05 -0.00 -0.02 -0.04 2.10 2.08 1cd0B1 LEU 4 H 0.10 0.29 0.06 -0.55 8.37 8.27 1cd0B1 LEU 4 HA 0.10 0.31 0.75 -0.75 4.35 4.75 1cd0B1 LEU 4 HB2 0.07 0.04 -0.16 -0.04 1.64 1.54 1cd0B1 LEU 4 HB3 0.02 -0.05 -0.16 -0.04 1.64 1.41 1cd0B1 LEU 4 HG 0.32 -0.03 -0.42 -0.04 1.64 1.46 1cd0B1 LEU 4 HD13 -0.01 -0.01 -0.34 -0.04 0.93 0.53 1cd0B1 LEU 4 HD23 0.08 0.03 -0.24 -0.04 0.89 0.72 1cd0B1 ASN 5 H 0.06 0.73 0.25 -0.55 8.53 9.02 1cd0B1 ASN 5 HA 0.07 0.09 0.99 -0.75 4.76 5.16 1cd0B1 ASN 5 HB2 0.05 0.04 0.17 -0.04 2.88 3.10 1cd0B1 ASN 5 HB3 0.05 0.02 0.01 -0.04 2.79 2.84 1cd0B1 ASN 5 HD21 0.05 -0.02 -0.05 -0.04 7.03 6.97 1cd0B1 ASN 5 HD22 0.04 0.03 -0.02 -0.04 7.74 7.75 1cd0B1 GLN 6 H 0.08 0.23 0.29 -0.55 8.47 8.52 1cd0B1 GLN 6 HA 0.09 0.27 0.88 -0.75 4.36 4.84 1cd0B1 GLN 6 HB2 0.13 0.10 -0.01 -0.04 2.15 2.33 1cd0B1 GLN 6 HB3 0.13 0.07 -0.01 -0.04 2.02 2.17 1cd0B1 GLN 6 HG2 0.08 -0.12 -0.01 -0.04 2.40 2.31 1cd0B1 GLN 6 HG3 0.08 0.17 -0.12 -0.04 2.39 2.48 1cd0B1 GLN 6 HE21 0.27 0.05 -0.10 -0.04 6.97 7.15 1cd0B1 GLN 6 HE22 0.23 0.12 -0.15 -0.04 7.69 7.86 1cd0B1 PRO 7 HA 0.07 -0.02 0.48 -0.51 4.44 4.47 1cd0B1 PRO 7 HB2 0.04 0.02 0.01 -0.04 2.28 2.31 1cd0B1 PRO 7 HB3 0.05 0.05 0.14 -0.04 2.02 2.21 1cd0B1 PRO 7 HG2 0.04 0.02 0.14 -0.04 2.03 2.19 1cd0B1 PRO 7 HG3 0.05 0.03 0.11 -0.04 2.03 2.18 1cd0B1 PRO 7 HD2 0.08 0.07 0.22 -0.04 3.68 4.00 1cd0B1 PRO 7 HD3 0.08 0.27 0.34 -0.04 3.65 4.31 1cd0B1 HIS 8 H 0.15 0.07 0.25 -0.55 8.41 8.33 1cd0B1 HIS 8 HA 0.03 0.26 0.51 -0.75 4.63 4.67 1cd0B1 HIS 8 HB2 0.02 -0.00 0.20 -0.04 3.26 3.45 1cd0B1 HIS 8 HB3 0.02 -0.06 0.18 -0.04 3.20 3.30 1cd0B1 HIS 8 HD2 0.02 -0.03 -0.07 -0.04 6.97 6.84 1cd0B1 HIS 8 HE1 0.03 0.01 0.04 -0.04 7.75 7.78 1cd0B1 SER 9 H 0.06 0.13 0.02 -0.55 8.46 8.12 1cd0B1 SER 9 HA -0.07 0.16 0.66 -0.75 4.49 4.48 1cd0B1 SER 9 HB2 -0.03 0.09 0.15 -0.04 3.95 4.12 1cd0B1 SER 9 HB3 -0.16 0.05 -0.14 -0.04 3.93 3.64 1cd0B1 VAL 11 H -0.01 0.72 0.35 -0.55 8.24 8.75 1cd0B1 VAL 11 HA -0.00 0.07 0.68 -0.75 4.13 4.12 1cd0B1 VAL 11 HB -0.01 0.05 -0.15 -0.04 2.12 1.98 1cd0B1 VAL 11 HG13 -0.03 -0.00 -0.17 -0.04 0.97 0.72 1cd0B1 VAL 11 HG23 -0.03 0.01 -0.02 -0.04 0.95 0.87 1cd0B1 SER 12 H -0.01 0.21 0.21 -0.55 8.46 8.33 1cd0B1 SER 12 HA -0.01 0.36 1.13 -0.75 4.49 5.23 1cd0B1 SER 12 HB2 -0.00 -0.03 0.08 -0.04 3.95 3.95 1cd0B1 SER 12 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.89 1cd0B1 GLU 13 H -0.02 0.58 0.36 -0.55 8.60 8.97 1cd0B1 GLU 13 HA -0.02 0.10 0.68 -0.75 4.29 4.29 1cd0B1 GLU 13 HB2 -0.05 0.05 -0.30 -0.04 2.09 1.75 1cd0B1 GLU 13 HB3 -0.05 0.01 -0.17 -0.04 1.99 1.74 1cd0B1 GLU 13 HG2 -0.06 0.08 -0.25 -0.04 2.34 2.07 1cd0B1 GLU 13 HG3 -0.04 0.14 -0.09 -0.04 2.34 2.30 1cd0B1 SER 14 H -0.03 0.14 0.12 -0.55 8.46 8.15 1cd0B1 SER 14 HA -0.01 0.04 0.59 -0.75 4.49 4.35 1cd0B1 SER 14 HB2 -0.02 -0.01 0.06 -0.04 3.95 3.94 1cd0B1 SER 14 HB3 -0.01 0.11 0.08 -0.04 3.93 4.06 1cd0B1 PRO 15 HA -0.02 0.14 0.31 -0.51 4.44 4.36 1cd0B1 PRO 15 HB2 -0.01 0.01 0.01 -0.04 2.28 2.25 1cd0B1 PRO 15 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 1cd0B1 PRO 15 HG2 -0.00 0.06 0.03 -0.04 2.03 2.07 1cd0B1 PRO 15 HG3 -0.00 0.04 -0.06 -0.04 2.03 1.97 1cd0B1 PRO 15 HD2 -0.01 0.12 0.16 -0.04 3.68 3.91 1cd0B1 PRO 15 HD3 -0.01 -0.01 0.17 -0.04 3.65 3.76 1cd0B1 GLY 16 H -0.03 0.70 0.09 -0.55 8.43 8.64 1cd0B1 GLY 16 HA2 -0.03 -0.00 0.29 -0.51 4.01 3.76 1cd0B1 GLY 16 HA3 -0.02 0.10 0.50 -0.51 4.01 4.07 1cd0B1 LYS 17 H -0.04 0.40 -0.57 -0.55 8.42 7.66 1cd0B1 LYS 17 HA -0.05 0.16 0.80 -0.75 4.32 4.48 1cd0B1 LYS 17 HB2 -0.04 0.11 0.03 -0.04 1.87 1.92 1cd0B1 LYS 17 HB3 -0.05 -0.05 0.18 -0.04 1.79 1.83 1cd0B1 LYS 17 HG2 -0.03 0.01 -0.06 -0.04 1.46 1.34 1cd0B1 LYS 17 HG3 -0.03 0.11 -0.16 -0.04 1.46 1.34 1cd0B1 LYS 17 HD2 -0.03 -0.12 0.05 -0.04 1.69 1.55 1cd0B1 LYS 17 HD3 -0.03 0.01 0.04 -0.04 1.68 1.66 1cd0B1 LYS 17 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1cd0B1 LYS 17 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.94 1cd0B1 THR 18 H -0.06 0.15 0.20 -0.55 8.28 8.02 1cd0B1 THR 18 HA -0.12 0.40 1.08 -0.75 4.39 4.99 1cd0B1 THR 18 HB -0.07 -0.03 0.06 -0.04 4.32 4.23 1cd0B1 THR 18 HG23 -0.11 0.01 -0.25 -0.04 1.22 0.83 1cd0B1 VAL 19 H -0.16 0.55 0.28 -0.55 8.24 8.36 1cd0B1 VAL 19 HA -0.10 0.14 0.83 -0.75 4.13 4.25 1cd0B1 VAL 19 HB -0.11 0.00 -0.24 -0.04 2.12 1.74 1cd0B1 VAL 19 HG13 -0.21 0.04 -0.09 -0.04 0.97 0.67 1cd0B1 VAL 19 HG23 -0.11 0.01 -0.16 -0.04 0.95 0.66 1cd0B1 THR 20 H -0.11 0.23 0.13 -0.55 8.28 7.99 1cd0B1 THR 20 HA -0.21 0.38 1.11 -0.75 4.39 4.91 1cd0B1 THR 20 HB -0.08 -0.04 0.05 -0.04 4.32 4.21 1cd0B1 THR 20 HG23 -0.11 -0.01 -0.33 -0.04 1.22 0.73 1cd0B1 ILE 21 H -0.30 0.79 0.31 -0.55 8.25 8.50 1cd0B1 ILE 21 HA -0.04 0.13 0.86 -0.75 4.18 4.38 1cd0B1 ILE 21 HB -0.33 -0.03 0.13 -0.04 1.89 1.62 1cd0B1 ILE 21 HG12 -0.09 0.03 -0.16 -0.04 1.49 1.22 1cd0B1 ILE 21 HG13 -0.25 -0.04 -0.24 -0.04 1.21 0.64 1cd0B1 ILE 21 HG23 0.20 0.01 -0.14 -0.04 0.93 0.97 1cd0B1 ILE 21 HD13 -0.26 0.01 -0.10 -0.04 0.88 0.50 1cd0B1 SER 22 H 0.07 0.19 0.18 -0.55 8.46 8.36 1cd0B1 SER 22 HA 0.24 0.31 1.32 -0.75 4.49 5.60 1cd0B1 SER 22 HB2 0.07 -0.01 0.04 -0.04 3.95 4.00 1cd0B1 SER 22 HB3 0.10 0.02 -0.06 -0.04 3.93 3.94 1cd0B1 CYS 23 H 0.29 0.83 0.38 -0.55 8.50 9.46 1cd0B1 CYS 23 HA 0.11 0.26 0.82 -0.75 4.58 5.02 1cd0B1 CYS 23 HB2 -0.01 -0.02 -0.15 -0.04 2.97 2.75 1cd0B1 CYS 23 HB3 0.09 0.01 0.15 -0.04 2.97 3.17 1cd0B1 THR 24 H 0.06 0.64 0.28 -0.55 8.28 8.72 1cd0B1 THR 24 HA 0.03 0.18 1.03 -0.75 4.39 4.87 1cd0B1 THR 24 HB 0.04 -0.06 0.17 -0.04 4.32 4.43 1cd0B1 THR 24 HG23 0.02 0.05 -0.18 -0.04 1.22 1.07 1cd0B1 ARG 25 H -0.02 0.71 0.42 -0.55 8.46 9.01 1cd0B1 ARG 25 HA 0.01 0.19 0.87 -0.75 4.34 4.66 1cd0B1 ARG 25 HB2 -0.18 -0.08 0.01 -0.04 1.90 1.61 1cd0B1 ARG 25 HB3 -0.14 0.03 0.16 -0.04 1.80 1.81 1cd0B1 ARG 25 HG2 -0.31 0.13 -0.30 -0.04 1.67 1.14 1cd0B1 ARG 25 HG3 -0.56 -0.09 -0.05 -0.04 1.67 0.92 1cd0B1 ARG 25 HD2 -0.87 -0.07 -0.18 -0.04 3.22 2.06 1cd0B1 ARG 25 HD3 -0.39 -0.13 -0.42 -0.04 3.22 2.23 1cd0B1 SER 26 H 0.09 0.60 0.38 -0.55 8.46 8.98 1cd0B1 SER 26 HA 0.03 0.08 0.43 -0.75 4.49 4.27 1cd0B1 SER 26 HB2 0.06 0.01 0.08 -0.04 3.95 4.05 1cd0B1 SER 26 HB3 0.07 0.01 0.14 -0.04 3.93 4.10 1cd0B1 SER 27 H 0.03 0.14 0.04 -0.55 8.46 8.13 1cd0B1 SER 27 HA -0.00 0.13 0.75 -0.75 4.49 4.62 1cd0B1 SER 27 HB2 0.04 -0.03 0.07 -0.04 3.95 3.99 1cd0B1 SER 27 HB3 0.05 0.03 -0.06 -0.04 3.93 3.90 1cd0B1 GLY 27 H -0.02 0.06 0.07 -0.55 8.43 8.00 1cd0B1 GLY 27 HA2 -0.04 -0.03 0.36 -0.51 4.01 3.78 1cd0B1 GLY 27 HA3 -0.09 0.18 0.51 -0.51 4.01 4.10 1cd0B1 ASN 27 H -0.07 0.11 0.11 -0.55 8.53 8.13 1cd0B1 ASN 27 HA -0.07 0.15 0.61 -0.75 4.76 4.70 1cd0B1 ASN 27 HB2 -0.05 0.03 0.12 -0.04 2.88 2.94 1cd0B1 ASN 27 HB3 -0.04 -0.11 0.01 -0.04 2.79 2.61 1cd0B1 ASN 27 HD21 -0.02 0.04 0.00 -0.04 7.03 7.01 1cd0B1 ASN 27 HD22 -0.02 0.01 0.00 -0.04 7.74 7.68 1cd0B1 ILE 28 H -0.08 0.18 0.17 -0.55 8.25 7.97 1cd0B1 ILE 28 HA -0.15 0.16 0.30 -0.75 4.18 3.74 1cd0B1 ILE 28 HB -0.06 0.15 -0.08 -0.04 1.89 1.86 1cd0B1 ILE 28 HG12 0.01 0.01 -0.41 -0.04 1.49 1.06 1cd0B1 ILE 28 HG13 -0.01 0.01 -0.24 -0.04 1.21 0.93 1cd0B1 ILE 28 HG23 -0.02 -0.00 -0.10 -0.04 0.93 0.77 1cd0B1 ILE 28 HD13 -0.07 0.02 -0.08 -0.04 0.88 0.71 1cd0B1 ASP 29 H -0.04 0.02 -0.26 -0.55 8.40 7.58 1cd0B1 ASP 29 HA -0.00 0.17 0.41 -0.75 4.63 4.45 1cd0B1 ASP 29 HB2 -0.01 0.04 0.08 -0.04 2.71 2.78 1cd0B1 ASP 29 HB3 -0.00 -0.06 0.01 -0.04 2.70 2.60 1cd0B1 SER 30 H -0.07 0.49 -0.68 -0.55 8.46 7.66 1cd0B1 SER 30 HA -0.05 -0.01 0.37 -0.75 4.49 4.04 1cd0B1 SER 30 HB2 -0.08 0.18 0.06 -0.04 3.95 4.07 1cd0B1 SER 30 HB3 -0.04 -0.03 0.06 -0.04 3.93 3.88 1cd0B1 ASN 31 H -0.04 0.39 -0.18 -0.55 8.53 8.15 1cd0B1 ASN 31 HA -0.17 0.09 0.66 -0.75 4.76 4.59 1cd0B1 ASN 31 HB2 0.12 0.01 0.03 -0.04 2.88 3.00 1cd0B1 ASN 31 HB3 0.15 -0.14 0.15 -0.04 2.79 2.91 1cd0B1 ASN 31 HD21 0.01 0.02 -0.05 -0.04 7.03 6.97 1cd0B1 ASN 31 HD22 -0.03 -0.14 0.03 -0.04 7.74 7.56 1cd0B1 TYR 32 H -0.14 0.09 0.13 -0.55 8.29 7.82 1cd0B1 TYR 32 HA 0.07 0.05 0.37 -0.75 4.56 4.29 1cd0B1 TYR 32 HB2 0.24 0.01 0.10 -0.04 3.06 3.37 1cd0B1 TYR 32 HB3 0.15 -0.15 0.05 -0.04 2.98 2.99 1cd0B1 TYR 32 HD2 0.02 0.01 -0.00 -0.04 7.15 7.14 1cd0B1 TYR 32 HE2 0.01 0.03 -0.00 -0.04 6.85 6.85 1cd0B1 VAL 33 H 0.18 0.05 0.21 -0.55 8.24 8.12 1cd0B1 VAL 33 HA -0.06 0.40 1.06 -0.75 4.13 4.79 1cd0B1 VAL 33 HB 0.07 -0.09 0.12 -0.04 2.12 2.18 1cd0B1 VAL 33 HG13 -0.28 -0.01 -0.13 -0.04 0.97 0.52 1cd0B1 VAL 33 HG23 0.00 0.04 -0.09 -0.04 0.95 0.86 1cd0B1 GLN 34 H -0.28 0.82 0.40 -0.55 8.47 8.86 1cd0B1 GLN 34 HA -0.06 0.15 0.90 -0.75 4.36 4.60 1cd0B1 GLN 34 HB2 -0.40 0.01 0.05 -0.04 2.15 1.77 1cd0B1 GLN 34 HB3 -0.66 0.08 0.04 -0.04 2.02 1.43 1cd0B1 GLN 34 HG2 0.13 0.03 -0.03 -0.04 2.40 2.49 1cd0B1 GLN 34 HG3 0.11 -0.03 0.16 -0.04 2.39 2.59 1cd0B1 GLN 34 HE21 0.35 0.06 -0.24 -0.04 6.97 7.10 1cd0B1 GLN 34 HE22 -0.08 0.04 -0.17 -0.04 7.69 7.44 1cd0B1 TRP 35 H -0.02 0.69 0.31 -0.55 7.97 8.41 1cd0B1 TRP 35 HA -0.13 0.27 0.98 -0.75 4.62 4.99 1cd0B1 TRP 35 HB2 0.01 -0.06 0.04 -0.04 3.23 3.17 1cd0B1 TRP 35 HB3 0.10 0.04 -0.12 -0.04 3.23 3.21 1cd0B1 TRP 35 HD1 -0.03 0.01 -0.32 -0.04 7.22 6.84 1cd0B1 TRP 35 HE1 -0.01 -0.00 -0.23 -0.04 10.20 9.92 1cd0B1 TRP 35 HE3 0.14 0.03 -0.25 -0.04 7.59 7.47 1cd0B1 TRP 35 HZ2 0.00 0.02 -0.53 -0.04 7.44 6.90 1cd0B1 TRP 35 HZ3 0.06 0.01 -0.27 -0.04 7.13 6.89 1cd0B1 TRP 35 HH2 0.02 -0.03 -0.38 -0.04 7.19 6.75 1cd0B1 TYR 36 H 0.22 0.67 0.30 -0.55 8.29 8.94 1cd0B1 TYR 36 HA 0.18 0.22 1.08 -0.75 4.56 5.29 1cd0B1 TYR 36 HB2 0.26 -0.02 0.06 -0.04 3.06 3.32 1cd0B1 TYR 36 HB3 0.14 0.00 -0.09 -0.04 2.98 3.00 1cd0B1 TYR 36 HD2 0.16 0.03 -0.21 -0.04 7.15 7.10 1cd0B1 TYR 36 HE2 -0.07 -0.01 -0.15 -0.04 6.85 6.58 1cd0B1 GLN 37 H 0.19 0.83 0.39 -0.55 8.47 9.33 1cd0B1 GLN 37 HA -0.37 0.23 0.89 -0.75 4.36 4.36 1cd0B1 GLN 37 HB2 0.04 -0.04 -0.04 -0.04 2.15 2.07 1cd0B1 GLN 37 HB3 -0.01 0.01 0.14 -0.04 2.02 2.12 1cd0B1 GLN 37 HG2 -0.14 -0.02 -0.30 -0.04 2.40 1.90 1cd0B1 GLN 37 HG3 -0.44 0.05 -0.12 -0.04 2.39 1.84 1cd0B1 GLN 37 HE21 0.20 -0.05 -0.09 -0.04 6.97 6.99 1cd0B1 GLN 37 HE22 0.38 0.08 -0.09 -0.04 7.69 8.02 1cd0B1 GLN 38 H -0.15 0.62 0.26 -0.55 8.47 8.65 1cd0B1 GLN 38 HA 0.00 0.20 0.85 -0.75 4.36 4.65 1cd0B1 GLN 38 HB2 0.09 -0.07 -0.16 -0.04 2.15 1.97 1cd0B1 GLN 38 HB3 0.20 -0.00 0.05 -0.04 2.02 2.22 1cd0B1 GLN 38 HG2 0.04 -0.11 -0.55 -0.04 2.40 1.75 1cd0B1 GLN 38 HG3 0.01 0.31 -0.21 -0.04 2.39 2.46 1cd0B1 GLN 38 HE21 -0.07 -0.09 -0.06 -0.04 6.97 6.71 1cd0B1 GLN 38 HE22 -0.03 0.36 -0.00 -0.04 7.69 7.97 1cd0B1 ARG 39 H -0.01 0.25 0.04 -0.55 8.46 8.19 1cd0B1 ARG 39 HA -0.01 0.12 0.83 -0.75 4.34 4.52 1cd0B1 ARG 39 HB2 0.00 -0.04 0.11 -0.04 1.90 1.93 1cd0B1 ARG 39 HB3 0.01 0.05 0.06 -0.04 1.80 1.87 1cd0B1 ARG 39 HG2 -0.01 0.12 -0.00 -0.04 1.67 1.74 1cd0B1 ARG 39 HG3 -0.01 -0.07 -0.04 -0.04 1.67 1.52 1cd0B1 ARG 39 HD2 0.01 -0.09 0.01 -0.04 3.22 3.12 1cd0B1 ARG 39 HD3 0.02 0.02 0.04 -0.04 3.22 3.25 1cd0B1 PRO 40 HA 0.01 -0.04 0.37 -0.51 4.44 4.28 1cd0B1 PRO 40 HB2 0.01 0.02 0.07 -0.04 2.28 2.34 1cd0B1 PRO 40 HB3 0.02 0.01 0.07 -0.04 2.02 2.07 1cd0B1 PRO 40 HG2 0.02 0.02 0.07 -0.04 2.03 2.10 1cd0B1 PRO 40 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 1cd0B1 PRO 40 HD2 0.01 0.10 0.19 -0.04 3.68 3.94 1cd0B1 PRO 40 HD3 0.01 0.21 0.33 -0.04 3.65 4.15 1cd0B1 GLY 41 H -0.00 0.11 0.15 -0.55 8.43 8.15 1cd0B1 GLY 41 HA2 -0.01 -0.05 0.35 -0.51 4.01 3.79 1cd0B1 GLY 41 HA3 -0.00 0.15 0.70 -0.51 4.01 4.34 1cd0B1 SER 42 H -0.01 0.40 -0.05 -0.55 8.46 8.26 1cd0B1 SER 42 HA -0.01 0.10 0.88 -0.75 4.49 4.70 1cd0B1 SER 42 HB2 -0.01 0.09 0.02 -0.04 3.95 4.01 1cd0B1 SER 42 HB3 -0.01 -0.03 0.09 -0.04 3.93 3.94 1cd0B1 ALA 43 H -0.02 0.07 0.13 -0.55 8.40 8.03 1cd0B1 ALA 43 HA -0.05 0.05 0.43 -0.75 4.34 4.02 1cd0B1 ALA 43 HB3 -0.04 -0.00 0.11 -0.04 1.41 1.44 1cd0B1 PRO 44 HA 0.01 0.22 0.52 -0.51 4.44 4.68 1cd0B1 PRO 44 HB2 -0.17 -0.04 -0.08 -0.04 2.28 1.95 1cd0B1 PRO 44 HB3 0.01 -0.00 -0.08 -0.04 2.02 1.91 1cd0B1 PRO 44 HG2 -0.18 0.01 0.00 -0.04 2.03 1.82 1cd0B1 PRO 44 HG3 -0.08 0.07 0.00 -0.04 2.03 1.98 1cd0B1 PRO 44 HD2 -0.11 0.06 0.15 -0.04 3.68 3.75 1cd0B1 PRO 44 HD3 -0.09 0.07 0.21 -0.04 3.65 3.81 1cd0B1 ILE 45 H 0.07 0.68 0.37 -0.55 8.25 8.82 1cd0B1 ILE 45 HA 0.03 0.12 0.89 -0.75 4.18 4.47 1cd0B1 ILE 45 HB 0.01 0.01 0.12 -0.04 1.89 2.00 1cd0B1 ILE 45 HG12 0.00 -0.01 -0.05 -0.04 1.49 1.39 1cd0B1 ILE 45 HG13 0.00 0.12 -0.30 -0.04 1.21 0.99 1cd0B1 ILE 45 HG23 0.01 0.00 -0.18 -0.04 0.93 0.71 1cd0B1 ILE 45 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.78 1cd0B1 THR 46 H 0.11 0.14 0.11 -0.55 8.28 8.10 1cd0B1 THR 46 HA 0.41 0.12 0.67 -0.75 4.39 4.83 1cd0B1 THR 46 HB 0.15 0.00 0.10 -0.04 4.32 4.54 1cd0B1 THR 46 HG23 0.25 0.01 -0.20 -0.04 1.22 1.23 1cd0B1 VAL 47 H 0.18 0.50 0.41 -0.55 8.24 8.79 1cd0B1 VAL 47 HA -0.04 0.21 0.90 -0.75 4.13 4.45 1cd0B1 VAL 47 HB -0.22 -0.01 -0.01 -0.04 2.12 1.84 1cd0B1 VAL 47 HG13 -0.18 0.02 -0.15 -0.04 0.97 0.62 1cd0B1 VAL 47 HG23 0.27 0.02 -0.20 -0.04 0.95 1.00 1cd0B1 ILE 48 H 0.17 0.25 0.27 -0.55 8.25 8.40 1cd0B1 ILE 48 HA 0.04 0.41 0.63 -0.75 4.18 4.51 1cd0B1 ILE 48 HB 0.37 -0.14 -0.05 -0.04 1.89 2.03 1cd0B1 ILE 48 HG12 0.09 -0.02 -0.77 -0.04 1.49 0.76 1cd0B1 ILE 48 HG13 -0.02 -0.04 -0.34 -0.04 1.21 0.77 1cd0B1 ILE 48 HG23 0.13 -0.00 -0.40 -0.04 0.93 0.62 1cd0B1 ILE 48 HD13 0.01 0.03 -0.27 -0.04 0.88 0.61 1cd0B1 TYR 49 H -0.24 0.67 0.25 -0.55 8.29 8.42 1cd0B1 TYR 49 HA 0.00 0.08 0.76 -0.75 4.56 4.66 1cd0B1 TYR 49 HB2 0.01 -0.05 0.07 -0.04 3.06 3.05 1cd0B1 TYR 49 HB3 0.04 0.03 -0.13 -0.04 2.98 2.89 1cd0B1 TYR 49 HD2 -0.05 -0.01 -0.22 -0.04 7.15 6.83 1cd0B1 TYR 49 HE2 -0.03 -0.01 -0.23 -0.04 6.85 6.54 1cd0B1 GLU 50 H 0.09 0.14 0.03 -0.55 8.60 8.31 1cd0B1 GLU 50 HA -0.26 -0.03 0.37 -0.75 4.29 3.62 1cd0B1 GLU 50 HB2 -0.22 0.09 -0.25 -0.04 2.09 1.66 1cd0B1 GLU 50 HB3 -0.37 0.03 0.24 -0.04 1.99 1.85 1cd0B1 GLU 50 HG2 -2.19 0.01 0.06 -0.04 2.34 0.18 1cd0B1 GLU 50 HG3 -0.26 -0.04 -0.02 -0.04 2.34 1.98 1cd0B1 ASP 51 H 0.08 0.46 -0.09 -0.55 8.40 8.30 1cd0B1 ASP 51 HA 0.13 0.09 0.35 -0.75 4.63 4.45 1cd0B1 ASP 51 HB2 0.06 0.20 0.12 -0.04 2.71 3.05 1cd0B1 ASP 51 HB3 0.09 -0.04 -0.08 -0.04 2.70 2.63 1cd0B1 ASN 52 H -0.07 0.46 -0.09 -0.55 8.53 8.28 1cd0B1 ASN 52 HA -0.01 0.04 0.66 -0.75 4.76 4.69 1cd0B1 ASN 52 HB2 -0.03 0.01 0.30 -0.04 2.88 3.11 1cd0B1 ASN 52 HB3 0.00 0.09 -0.25 -0.04 2.79 2.59 1cd0B1 ASN 52 HD21 -0.01 -0.03 0.01 -0.04 7.03 6.96 1cd0B1 ASN 52 HD22 -0.01 0.02 0.04 -0.04 7.74 7.75 1cd0B1 GLN 53 H -0.30 0.44 0.10 -0.55 8.47 8.17 1cd0B1 GLN 53 HA -0.21 0.15 0.90 -0.75 4.36 4.44 1cd0B1 GLN 53 HB2 -1.53 0.02 0.10 -0.04 2.15 0.69 1cd0B1 GLN 53 HB3 -0.66 0.02 -0.04 -0.04 2.02 1.29 1cd0B1 GLN 53 HG2 -0.28 0.04 0.06 -0.04 2.40 2.18 1cd0B1 GLN 53 HG3 -0.27 -0.05 0.00 -0.04 2.39 2.03 1cd0B1 GLN 53 HE21 -0.06 0.00 -0.03 -0.04 6.97 6.84 1cd0B1 GLN 53 HE22 -0.09 -0.04 -0.14 -0.04 7.69 7.37 1cd0B1 ARG 54 H -0.09 0.16 0.17 -0.55 8.46 8.14 1cd0B1 ARG 54 HA -0.00 0.29 0.79 -0.75 4.34 4.66 1cd0B1 ARG 54 HB2 0.01 -0.11 0.15 -0.04 1.90 1.91 1cd0B1 ARG 54 HB3 0.02 0.12 0.05 -0.04 1.80 1.95 1cd0B1 ARG 54 HG2 0.02 0.03 -0.07 -0.04 1.67 1.61 1cd0B1 ARG 54 HG3 -0.01 -0.10 0.07 -0.04 1.67 1.59 1cd0B1 ARG 54 HD2 0.10 0.03 0.03 -0.04 3.22 3.33 1cd0B1 ARG 54 HD3 0.07 0.42 0.20 -0.04 3.22 3.86 1cd0B1 PRO 55 HA 0.25 -0.00 0.40 -0.51 4.44 4.58 1cd0B1 PRO 55 HB2 0.08 0.06 0.03 -0.04 2.28 2.41 1cd0B1 PRO 55 HB3 0.19 -0.06 0.01 -0.04 2.02 2.12 1cd0B1 PRO 55 HG2 0.07 0.05 -0.08 -0.04 2.03 2.02 1cd0B1 PRO 55 HG3 0.13 0.14 -0.12 -0.04 2.03 2.13 1cd0B1 PRO 55 HD2 0.09 0.30 -0.07 -0.04 3.68 3.96 1cd0B1 PRO 55 HD3 0.33 0.03 -0.15 -0.04 3.65 3.82 1cd0B1 SER 56 H 0.07 0.04 0.13 -0.55 8.46 8.16 1cd0B1 SER 56 HA 0.04 0.05 0.44 -0.75 4.49 4.27 1cd0B1 SER 56 HB2 0.03 -0.00 0.14 -0.04 3.95 4.08 1cd0B1 SER 56 HB3 0.02 -0.01 0.11 -0.04 3.93 4.02 1cd0B1 GLY 57 H 0.02 0.11 0.15 -0.55 8.43 8.16 1cd0B1 GLY 57 HA2 0.02 -0.05 0.31 -0.51 4.01 3.78 1cd0B1 GLY 57 HA3 0.01 0.11 0.50 -0.51 4.01 4.13 1cd0B1 VAL 58 H 0.02 0.38 -0.30 -0.55 8.24 7.79 1cd0B1 VAL 58 HA -0.06 0.13 0.78 -0.75 4.13 4.23 1cd0B1 VAL 58 HB -0.00 0.08 0.05 -0.04 2.12 2.21 1cd0B1 VAL 58 HG13 -0.20 0.06 -0.02 -0.04 0.97 0.77 1cd0B1 VAL 58 HG23 -0.04 -0.00 -0.07 -0.04 0.95 0.80 1cd0B1 PRO 59 HA 0.08 0.01 0.38 -0.51 4.44 4.40 1cd0B1 PRO 59 HB2 0.36 -0.04 0.05 -0.04 2.28 2.61 1cd0B1 PRO 59 HB3 0.13 0.01 0.11 -0.04 2.02 2.23 1cd0B1 PRO 59 HG2 0.17 0.03 0.06 -0.04 2.03 2.25 1cd0B1 PRO 59 HG3 0.08 0.06 0.06 -0.04 2.03 2.19 1cd0B1 PRO 59 HD2 -0.06 0.08 0.17 -0.04 3.68 3.83 1cd0B1 PRO 59 HD3 -0.03 0.28 0.30 -0.04 3.65 4.16 1cd0B1 ASP 60 H 0.07 0.11 0.17 -0.55 8.40 8.20 1cd0B1 ASP 60 HA 0.07 0.26 0.56 -0.75 4.63 4.77 1cd0B1 ASP 60 HB2 0.02 0.02 0.17 -0.04 2.71 2.88 1cd0B1 ASP 60 HB3 0.03 0.02 0.15 -0.04 2.70 2.86 1cd0B1 ARG 61 H 0.13 -0.03 -0.63 -0.55 8.46 7.39 1cd0B1 ARG 61 HA -0.07 0.04 0.43 -0.75 4.34 3.99 1cd0B1 ARG 61 HB2 -0.06 -0.01 -0.05 -0.04 1.90 1.74 1cd0B1 ARG 61 HB3 -0.21 0.21 0.10 -0.04 1.80 1.85 1cd0B1 ARG 61 HG2 -0.03 -0.03 -0.08 -0.04 1.67 1.49 1cd0B1 ARG 61 HG3 0.03 -0.14 -0.03 -0.04 1.67 1.49 1cd0B1 ARG 61 HD2 -0.05 0.27 -0.00 -0.04 3.22 3.39 1cd0B1 ARG 61 HD3 -0.00 -0.07 -0.02 -0.04 3.22 3.09 1cd0B1 PHE 62 H 0.29 0.33 -0.42 -0.55 8.34 7.99 1cd0B1 PHE 62 HA -0.10 0.26 0.99 -0.75 4.62 5.02 1cd0B1 PHE 62 HB2 -0.01 0.14 0.05 -0.04 3.15 3.29 1cd0B1 PHE 62 HB3 -0.05 -0.04 -0.10 -0.04 3.06 2.83 1cd0B1 PHE 62 HD2 -0.01 -0.01 -0.12 -0.04 7.28 7.11 1cd0B1 PHE 62 HE2 0.13 -0.02 -0.09 -0.04 7.38 7.35 1cd0B1 PHE 62 HZ 0.10 -0.00 -0.09 -0.04 7.32 7.29 1cd0B1 ALA 63 H -0.10 0.45 0.27 -0.55 8.40 8.48 1cd0B1 ALA 63 HA -0.02 0.15 0.75 -0.75 4.34 4.47 1cd0B1 ALA 63 HB3 -0.06 0.01 -0.05 -0.04 1.41 1.28 1cd0B1 GLY 64 H -0.04 0.19 0.21 -0.55 8.43 8.23 1cd0B1 GLY 64 HA2 -0.19 0.29 1.10 -0.51 4.01 4.71 1cd0B1 GLY 64 HA3 -0.00 0.12 0.44 -0.51 4.01 4.06 1cd0B1 SER 65 H 0.02 0.47 0.43 -0.55 8.46 8.83 1cd0B1 SER 65 HA 0.02 0.12 0.67 -0.75 4.49 4.55 1cd0B1 SER 65 HB2 -0.00 -0.03 0.04 -0.04 3.95 3.92 1cd0B1 SER 65 HB3 -0.03 0.10 -0.19 -0.04 3.93 3.78 1cd0B1 ILE 66 H 0.03 0.23 0.18 -0.55 8.25 8.14 1cd0B1 ILE 66 HA 0.07 0.25 1.14 -0.75 4.18 4.89 1cd0B1 ILE 66 HB 0.04 -0.02 0.08 -0.04 1.89 1.94 1cd0B1 ILE 66 HG12 0.08 -0.04 -0.27 -0.04 1.49 1.22 1cd0B1 ILE 66 HG13 0.07 0.02 -0.09 -0.04 1.21 1.16 1cd0B1 ILE 66 HG23 0.03 -0.01 -0.20 -0.04 0.93 0.70 1cd0B1 ILE 66 HD13 0.11 0.03 -0.04 -0.04 0.88 0.94 1cd0B1 ASP 66 H 0.04 0.83 0.23 -0.55 8.40 8.95 1cd0B1 ASP 66 HA 0.01 0.17 0.98 -0.75 4.63 5.04 1cd0B1 ASP 66 HB2 0.01 0.10 -0.10 -0.04 2.71 2.68 1cd0B1 ASP 66 HB3 0.02 0.05 0.08 -0.04 2.70 2.81 1cd0B1 ARG 66 H 0.01 0.28 0.05 -0.55 8.46 8.25 1cd0B1 ARG 66 HA -0.00 0.03 0.44 -0.75 4.34 4.06 1cd0B1 ARG 66 HB2 -0.00 0.03 0.10 -0.04 1.90 1.99 1cd0B1 ARG 66 HB3 -0.01 0.06 0.06 -0.04 1.80 1.87 1cd0B1 ARG 66 HG2 -0.00 -0.07 0.02 -0.04 1.67 1.57 1cd0B1 ARG 66 HG3 0.01 0.02 -0.00 -0.04 1.67 1.65 1cd0B1 ARG 66 HD2 0.00 0.03 0.02 -0.04 3.22 3.23 1cd0B1 ARG 66 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 1cd0B1 SER 67 H 0.00 0.06 -0.21 -0.55 8.46 7.76 1cd0B1 SER 67 HA -0.00 0.12 0.41 -0.75 4.49 4.26 1cd0B1 SER 67 HB2 0.00 0.06 0.04 -0.04 3.95 4.01 1cd0B1 SER 67 HB3 0.00 -0.01 0.08 -0.04 3.93 3.95 1cd0B1 SER 68 H 0.01 0.11 -0.24 -0.55 8.46 7.79 1cd0B1 SER 68 HA 0.00 0.25 0.83 -0.75 4.49 4.82 1cd0B1 SER 68 HB2 0.01 0.04 0.07 -0.04 3.95 4.03 1cd0B1 SER 68 HB3 0.01 -0.02 -0.04 -0.04 3.93 3.84 1cd0B1 ASN 69 H -0.00 0.11 -0.26 -0.55 8.53 7.83 1cd0B1 ASN 69 HA -0.02 -0.13 0.38 -0.75 4.76 4.24 1cd0B1 ASN 69 HB2 -0.02 0.02 -0.16 -0.04 2.88 2.68 1cd0B1 ASN 69 HB3 -0.02 0.20 0.20 -0.04 2.79 3.13 1cd0B1 ASN 69 HD21 -0.11 0.33 0.02 -0.04 7.03 7.22 1cd0B1 ASN 69 HD22 -0.06 0.52 0.18 -0.04 7.74 8.34 1cd0B1 SER 70 H 0.02 0.28 0.01 -0.55 8.46 8.22 1cd0B1 SER 70 HA 0.03 0.27 1.12 -0.75 4.49 5.16 1cd0B1 SER 70 HB2 0.08 0.02 -0.17 -0.04 3.95 3.84 1cd0B1 SER 70 HB3 0.04 0.09 -0.24 -0.04 3.93 3.77 1cd0B1 ALA 71 H 0.13 0.69 0.43 -0.55 8.40 9.11 1cd0B1 ALA 71 HA 0.16 0.19 1.06 -0.75 4.34 4.99 1cd0B1 ALA 71 HB3 0.23 0.00 0.06 -0.04 1.41 1.66 1cd0B1 SER 72 H 0.17 0.71 0.39 -0.55 8.46 9.18 1cd0B1 SER 72 HA 0.10 0.30 1.16 -0.75 4.49 5.29 1cd0B1 SER 72 HB2 -0.04 -0.04 -0.07 -0.04 3.95 3.76 1cd0B1 SER 72 HB3 -0.11 0.03 -0.16 -0.04 3.93 3.64 1cd0B1 LEU 73 H -0.71 0.73 0.33 -0.55 8.37 8.18 1cd0B1 LEU 73 HA -0.78 0.27 0.96 -0.75 4.35 4.05 1cd0B1 LEU 73 HB2 -3.01 -0.03 -0.06 -0.04 1.64 -1.50 1cd0B1 LEU 73 HB3 -1.29 -0.05 0.14 -0.04 1.64 0.40 1cd0B1 LEU 73 HG -0.47 0.02 -0.36 -0.04 1.64 0.78 1cd0B1 LEU 73 HD13 -0.29 0.03 -0.16 -0.04 0.93 0.47 1cd0B1 LEU 73 HD23 -0.14 -0.01 -0.17 -0.04 0.89 0.53 1cd0B1 THR 74 H -0.30 0.73 0.30 -0.55 8.28 8.47 1cd0B1 THR 74 HA -0.26 0.27 1.14 -0.75 4.39 4.79 1cd0B1 THR 74 HB -0.16 0.04 0.10 -0.04 4.32 4.25 1cd0B1 THR 74 HG23 -0.14 -0.01 -0.21 -0.04 1.22 0.82 1cd0B1 ILE 75 H -0.28 0.62 0.30 -0.55 8.25 8.34 1cd0B1 ILE 75 HA -0.50 0.49 1.08 -0.75 4.18 4.49 1cd0B1 ILE 75 HB -0.36 -0.09 0.11 -0.04 1.89 1.50 1cd0B1 ILE 75 HG12 -0.74 0.05 -0.21 -0.04 1.49 0.56 1cd0B1 ILE 75 HG13 -0.45 -0.08 -0.38 -0.04 1.21 0.25 1cd0B1 ILE 75 HG23 -0.74 0.01 -0.19 -0.04 0.93 -0.04 1cd0B1 ILE 75 HD13 -0.51 -0.01 -0.14 -0.04 0.88 0.18 1cd0B1 SER 76 H -0.25 0.58 0.22 -0.55 8.46 8.46 1cd0B1 SER 76 HA -0.14 0.07 0.81 -0.75 4.49 4.47 1cd0B1 SER 76 HB2 -0.09 -0.05 0.03 -0.04 3.95 3.80 1cd0B1 SER 76 HB3 -0.11 -0.01 -0.02 -0.04 3.93 3.75 1cd0B1 GLY 77 H -0.08 0.13 -0.11 -0.55 8.43 7.83 1cd0B1 GLY 77 HA2 -0.05 0.13 0.23 -0.51 4.01 3.80 1cd0B1 GLY 77 HA3 -0.06 -0.01 0.32 -0.51 4.01 3.75 1cd0B1 LEU 78 H -0.09 0.64 -0.23 -0.55 8.37 8.14 1cd0B1 LEU 78 HA -0.10 0.05 0.17 -0.75 4.35 3.72 1cd0B1 LEU 78 HB2 -0.06 -0.05 -0.01 -0.04 1.64 1.49 1cd0B1 LEU 78 HB3 -0.05 -0.01 -0.25 -0.04 1.64 1.30 1cd0B1 LEU 78 HG -0.12 0.24 -0.10 -0.04 1.64 1.61 1cd0B1 LEU 78 HD13 -0.07 -0.01 -0.31 -0.04 0.93 0.49 1cd0B1 LEU 78 HD23 -0.15 -0.01 -0.15 -0.04 0.89 0.54 1cd0B1 LYS 79 H -0.01 0.17 0.16 -0.55 8.42 8.19 1cd0B1 LYS 79 HA 0.00 0.17 0.89 -0.75 4.32 4.63 1cd0B1 LYS 79 HB2 0.05 -0.00 0.07 -0.04 1.87 1.95 1cd0B1 LYS 79 HB3 0.03 -0.10 0.12 -0.04 1.79 1.80 1cd0B1 LYS 79 HG2 0.01 0.02 0.02 -0.04 1.46 1.46 1cd0B1 LYS 79 HG3 0.00 0.24 -0.03 -0.04 1.46 1.63 1cd0B1 LYS 79 HD2 0.06 0.00 0.00 -0.04 1.69 1.71 1cd0B1 LYS 79 HD3 0.03 -0.05 0.03 -0.04 1.68 1.65 1cd0B1 LYS 79 HE2 0.01 -0.01 0.01 -0.04 2.99 2.97 1cd0B1 LYS 79 HE3 0.02 0.07 0.01 -0.04 2.99 3.04 1cd0B1 THR 80 H 0.02 0.19 0.17 -0.55 8.28 8.11 1cd0B1 THR 80 HA 0.02 0.10 0.41 -0.75 4.39 4.17 1cd0B1 THR 80 HB 0.02 0.08 0.09 -0.04 4.32 4.47 1cd0B1 THR 80 HG23 0.01 0.02 0.09 -0.04 1.22 1.30 1cd0B1 GLU 81 H 0.04 0.03 -0.20 -0.55 8.60 7.93 1cd0B1 GLU 81 HA 0.05 0.11 0.34 -0.75 4.29 4.03 1cd0B1 GLU 81 HB2 0.06 0.07 0.07 -0.04 2.09 2.24 1cd0B1 GLU 81 HB3 0.04 -0.04 0.08 -0.04 1.99 2.03 1cd0B1 GLU 81 HG2 0.07 -0.17 -0.09 -0.04 2.34 2.10 1cd0B1 GLU 81 HG3 0.11 0.09 -0.27 -0.04 2.34 2.23 1cd0B1 ASP 82 H 0.08 0.37 -0.65 -0.55 8.40 7.66 1cd0B1 ASP 82 HA 0.25 0.09 0.43 -0.75 4.63 4.64 1cd0B1 ASP 82 HB2 0.06 0.12 -0.01 -0.04 2.71 2.85 1cd0B1 ASP 82 HB3 0.15 -0.02 -0.03 -0.04 2.70 2.76 1cd0B1 GLU 83 H 0.08 0.45 -0.18 -0.55 8.60 8.40 1cd0B1 GLU 83 HA 0.11 0.07 0.45 -0.75 4.29 4.17 1cd0B1 GLU 83 HB2 0.05 -0.15 0.23 -0.04 2.09 2.17 1cd0B1 GLU 83 HB3 0.05 0.03 0.19 -0.04 1.99 2.22 1cd0B1 GLU 83 HG2 0.04 -0.03 -0.12 -0.04 2.34 2.19 1cd0B1 GLU 83 HG3 0.05 0.42 0.34 -0.04 2.34 3.11 1cd0B1 ALA 84 H 0.14 0.38 0.45 -0.55 8.40 8.83 1cd0B1 ALA 84 HA -0.01 0.00 0.44 -0.75 4.34 4.02 1cd0B1 ALA 84 HB3 -0.13 0.07 -0.19 -0.04 1.41 1.11 1cd0B1 ASP 85 H -0.10 0.70 0.36 -0.55 8.40 8.81 1cd0B1 ASP 85 HA -0.05 0.21 1.06 -0.75 4.63 5.10 1cd0B1 ASP 85 HB2 0.00 0.01 0.15 -0.04 2.71 2.83 1cd0B1 ASP 85 HB3 -0.30 0.00 -0.06 -0.04 2.70 2.30 1cd0B1 TYR 86 H 0.09 0.65 0.35 -0.55 8.29 8.84 1cd0B1 TYR 86 HA 0.17 0.46 1.23 -0.75 4.56 5.67 1cd0B1 TYR 86 HB2 0.13 -0.03 0.14 -0.04 3.06 3.26 1cd0B1 TYR 86 HB3 0.37 -0.04 -0.05 -0.04 2.98 3.21 1cd0B1 TYR 86 HD2 0.14 0.04 -0.11 -0.04 7.15 7.18 1cd0B1 TYR 86 HE2 0.19 0.04 -0.09 -0.04 6.85 6.96 1cd0B1 TYR 87 H 0.43 0.57 0.31 -0.55 8.29 9.05 1cd0B1 TYR 87 HA 0.15 0.08 1.03 -0.75 4.56 5.06 1cd0B1 TYR 87 HB2 0.34 -0.06 0.06 -0.04 3.06 3.36 1cd0B1 TYR 87 HB3 0.27 0.09 -0.00 -0.04 2.98 3.29 1cd0B1 TYR 87 HD2 0.12 0.13 -0.21 -0.04 7.15 7.15 1cd0B1 TYR 87 HE2 0.02 0.09 -0.16 -0.04 6.85 6.76 1cd0B1 CYS 88 H -0.13 0.05 0.17 -0.55 8.50 8.05 1cd0B1 CYS 88 HA -1.12 0.34 0.89 -0.75 4.58 3.93 1cd0B1 CYS 88 HB2 -1.04 0.04 0.04 -0.04 2.97 1.98 1cd0B1 CYS 88 HB3 -1.89 0.00 -0.02 -0.04 2.97 1.02 1cd0B1 GLN 89 H -0.55 0.46 0.35 -0.55 8.47 8.18 1cd0B1 GLN 89 HA -0.32 0.27 0.81 -0.75 4.36 4.37 1cd0B1 GLN 89 HB2 -0.48 0.04 -0.21 -0.04 2.15 1.46 1cd0B1 GLN 89 HB3 -0.37 -0.09 -0.08 -0.04 2.02 1.44 1cd0B1 GLN 89 HG2 -0.77 0.20 -0.06 -0.04 2.40 1.73 1cd0B1 GLN 89 HG3 -1.14 -0.05 -0.18 -0.04 2.39 0.98 1cd0B1 GLN 89 HE21 -1.51 -0.09 -0.31 -0.04 6.97 5.02 1cd0B1 GLN 89 HE22 -0.76 0.32 -0.23 -0.04 7.69 6.97 1cd0B1 SER 90 H -0.26 0.56 0.31 -0.55 8.46 8.53 1cd0B1 SER 90 HA -0.20 0.24 0.73 -0.75 4.49 4.51 1cd0B1 SER 90 HB2 -0.04 -0.05 -0.15 -0.04 3.95 3.66 1cd0B1 SER 90 HB3 0.17 -0.04 -0.10 -0.04 3.93 3.92 1cd0B1 TYR 91 H 0.28 0.24 0.14 -0.55 8.29 8.40 1cd0B1 TYR 91 HA 0.02 0.15 1.03 -0.75 4.56 5.00 1cd0B1 TYR 91 HB2 0.03 0.03 0.04 -0.04 3.06 3.12 1cd0B1 TYR 91 HB3 0.02 0.02 0.00 -0.04 2.98 2.99 1cd0B1 TYR 91 HD2 0.03 0.04 0.00 -0.04 7.15 7.19 1cd0B1 TYR 91 HE2 0.09 -0.02 -0.08 -0.04 6.85 6.79 1cd0B1 ASP 92 H 0.10 0.36 0.16 -0.55 8.40 8.47 1cd0B1 ASP 92 HA 0.41 0.24 0.82 -0.75 4.63 5.36 1cd0B1 ASP 92 HB2 -0.36 0.02 -0.08 -0.04 2.71 2.25 1cd0B1 ASP 92 HB3 -0.06 -0.21 0.16 -0.04 2.70 2.54 1cd0B1 ALA 93 H 0.03 -0.04 0.12 -0.55 8.40 7.97 1cd0B1 ALA 93 HA 0.05 0.20 0.73 -0.75 4.34 4.57 1cd0B1 ALA 93 HB3 0.03 0.01 -0.01 -0.04 1.41 1.41 1cd0B1 ARG 94 H 0.01 0.15 0.07 -0.55 8.46 8.14 1cd0B1 ARG 94 HA 0.02 0.25 0.90 -0.75 4.34 4.76 1cd0B1 ARG 94 HB2 0.00 0.00 0.18 -0.04 1.90 2.04 1cd0B1 ARG 94 HB3 0.01 0.02 0.21 -0.04 1.80 2.00 1cd0B1 ARG 94 HG2 0.01 0.11 -0.06 -0.04 1.67 1.69 1cd0B1 ARG 94 HG3 0.01 -0.04 -0.15 -0.04 1.67 1.44 1cd0B1 ARG 94 HD2 0.01 0.01 -0.01 -0.04 3.22 3.18 1cd0B1 ARG 94 HD3 0.00 -0.00 0.02 -0.04 3.22 3.20 1cd0B1 ASN 95 H 0.03 0.21 -0.12 -0.55 8.53 8.10 1cd0B1 ASN 95 HA 0.01 0.09 0.31 -0.75 4.76 4.41 1cd0B1 ASN 95 HB2 -0.03 0.38 0.20 -0.04 2.88 3.39 1cd0B1 ASN 95 HB3 -0.08 -0.13 -0.18 -0.04 2.79 2.36 1cd0B1 ASN 95 HD21 -0.05 0.08 -0.09 -0.04 7.03 6.92 1cd0B1 ASN 95 HD22 -0.13 -0.07 -0.17 -0.04 7.74 7.33 1cd0B1 VAL 96 H -0.01 0.28 0.14 -0.55 8.24 8.10 1cd0B1 VAL 96 HA -0.20 0.19 0.90 -0.75 4.13 4.27 1cd0B1 VAL 96 HB -0.01 -0.01 0.13 -0.04 2.12 2.19 1cd0B1 VAL 96 HG13 -0.48 0.02 -0.15 -0.04 0.97 0.31 1cd0B1 VAL 96 HG23 0.03 -0.01 -0.12 -0.04 0.95 0.80 1cd0B1 VAL 97 H -0.26 0.51 0.22 -0.55 8.24 8.15 1cd0B1 VAL 97 HA -0.04 0.16 0.99 -0.75 4.13 4.49 1cd0B1 VAL 97 HB -0.38 -0.03 -0.05 -0.04 2.12 1.62 1cd0B1 VAL 97 HG13 -0.49 -0.01 -0.11 -0.04 0.97 0.32 1cd0B1 VAL 97 HG23 -0.12 0.04 -0.12 -0.04 0.95 0.70 1cd0B1 PHE 98 H 0.25 0.17 0.21 -0.55 8.34 8.42 1cd0B1 PHE 98 HA -0.03 0.21 1.08 -0.75 4.62 5.13 1cd0B1 PHE 98 HB2 -0.03 -0.02 0.08 -0.04 3.15 3.13 1cd0B1 PHE 98 HB3 0.03 0.12 0.08 -0.04 3.06 3.24 1cd0B1 PHE 98 HD2 -0.02 0.01 -0.06 -0.04 7.28 7.16 1cd0B1 PHE 98 HE2 -0.10 -0.00 -0.10 -0.04 7.38 7.14 1cd0B1 PHE 98 HZ -0.12 -0.02 -0.09 -0.04 7.32 7.05 1cd0B1 GLY 99 H 0.14 0.57 0.31 -0.55 8.43 8.90 1cd0B1 GLY 99 HA2 0.10 0.30 0.68 -0.51 4.01 4.58 1cd0B1 GLY 99 HA3 0.08 -0.12 0.37 -0.51 4.01 3.83 1cd0B1 GLY 100 H 0.11 0.16 0.27 -0.55 8.43 8.43 1cd0B1 GLY 100 HA2 0.17 0.06 0.46 -0.51 4.01 4.19 1cd0B1 GLY 100 HA3 0.13 0.02 0.41 -0.51 4.01 4.06 1cd0B1 GLY 101 H 0.11 -0.16 -0.41 -0.55 8.43 7.43 1cd0B1 GLY 101 HA2 -0.31 0.17 0.39 -0.51 4.01 3.74 1cd0B1 GLY 101 HA3 -0.59 0.10 0.50 -0.51 4.01 3.51 1cd0B1 THR 102 H -0.10 0.54 0.29 -0.55 8.28 8.46 1cd0B1 THR 102 HA -0.07 0.46 0.88 -0.75 4.39 4.91 1cd0B1 THR 102 HB 0.11 -0.11 0.11 -0.04 4.32 4.40 1cd0B1 THR 102 HG23 0.01 -0.03 -0.37 -0.04 1.22 0.79 1cd0B1 ARG 103 H -0.19 0.77 0.36 -0.55 8.46 8.85 1cd0B1 ARG 103 HA -0.04 0.07 0.70 -0.75 4.34 4.32 1cd0B1 ARG 103 HB2 -0.14 -0.09 0.25 -0.04 1.90 1.88 1cd0B1 ARG 103 HB3 -0.06 -0.01 0.02 -0.04 1.80 1.71 1cd0B1 ARG 103 HG2 -0.17 -0.03 0.00 -0.04 1.67 1.43 1cd0B1 ARG 103 HG3 -0.48 0.16 0.14 -0.04 1.67 1.45 1cd0B1 ARG 103 HD2 -0.06 -0.01 0.01 -0.04 3.22 3.12 1cd0B1 ARG 103 HD3 -0.06 -0.05 -0.00 -0.04 3.22 3.07 1cd0B1 LEU 104 H 0.12 0.74 0.45 -0.55 8.37 9.14 1cd0B1 LEU 104 HA 0.02 0.19 0.97 -0.75 4.35 4.78 1cd0B1 LEU 104 HB2 0.07 -0.04 0.01 -0.04 1.64 1.65 1cd0B1 LEU 104 HB3 0.30 0.09 0.26 -0.04 1.64 2.25 1cd0B1 LEU 104 HG 0.05 -0.08 -0.48 -0.04 1.64 1.09 1cd0B1 LEU 104 HD13 -0.05 0.02 -0.15 -0.04 0.93 0.71 1cd0B1 LEU 104 HD23 -0.07 0.03 -0.18 -0.04 0.89 0.62 1cd0B1 THR 105 H 0.01 0.66 0.38 -0.55 8.28 8.78 1cd0B1 THR 105 HA 0.03 0.15 0.87 -0.75 4.39 4.68 1cd0B1 THR 105 HB 0.01 -0.02 0.13 -0.04 4.32 4.39 1cd0B1 THR 105 HG23 0.01 -0.02 -0.26 -0.04 1.22 0.91 1cd0B1 VAL 106 H 0.02 0.23 0.11 -0.55 8.24 8.05 1cd0B1 VAL 106 HA -0.00 0.26 0.81 -0.75 4.13 4.44 1cd0B1 VAL 106 HB 0.02 0.01 0.20 -0.04 2.12 2.30 1cd0B1 VAL 106 HG13 -0.00 -0.03 -0.31 -0.04 0.97 0.59 1cd0B1 VAL 106 HG23 0.02 0.05 -0.18 -0.04 0.95 0.80 1cd0B1 LEU 107 H -0.00 0.41 0.02 -0.55 8.37 8.25 1cd0B1 LEU 107 HA 0.00 0.06 0.08 -0.75 4.35 3.74