============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 4 0.840 8.564 -1.189 -6.021 -99.200 -91.000 PHE 23 1.000 -4.563 -7.197 -2.470 -99.200 -91.000 TYR 36 0.840 -3.092 7.768 -3.906 -99.200 -91.000 TRP 40 1.040 -7.204 -2.397 -6.486 -99.200 -91.000 TRP6 40 1.020 -7.282 -0.710 -4.790 -99.200 -91.000 PHE 42 1.000 -7.153 -6.971 -15.582 -99.200 -91.000 HIS 44 0.900 -11.959 -6.289 -6.621 -99.200 -91.000 PHE 47 1.000 -12.152 7.433 -13.129 -99.200 -91.000 TYR 61 0.840 -8.363 2.646 -13.182 -99.200 -91.000 TYR 62 0.840 -1.137 -0.665 -16.698 -99.200 -91.000 PHE 71 1.000 9.194 0.789 -13.029 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cdsA10 LEU 1 HA 0.01 -0.09 0.17 -0.75 4.35 3.68 1cdsA10 LEU 1 HB2 0.03 0.06 0.02 -0.04 1.64 1.71 1cdsA10 LEU 1 HB3 0.04 -0.04 -0.04 -0.04 1.64 1.56 1cdsA10 LEU 1 HG 0.03 0.11 -0.29 -0.04 1.64 1.45 1cdsA10 LEU 1 HD13 0.03 -0.02 -0.45 -0.04 0.93 0.45 1cdsA10 LEU 1 HD23 0.07 -0.02 -0.27 -0.04 0.89 0.63 1cdsA10 GLN 2 H -0.00 0.02 0.08 -0.55 8.47 8.02 1cdsA10 GLN 2 HA -0.05 0.20 0.78 -0.75 4.36 4.53 1cdsA10 GLN 2 HB2 -0.06 -0.09 -0.01 -0.04 2.15 1.95 1cdsA10 GLN 2 HB3 -0.12 -0.00 -0.08 -0.04 2.02 1.78 1cdsA10 GLN 2 HG2 -0.06 0.01 -0.12 -0.04 2.40 2.19 1cdsA10 GLN 2 HG3 -0.04 0.08 -0.24 -0.04 2.39 2.14 1cdsA10 GLN 2 HE21 -0.03 0.01 -0.06 -0.04 6.97 6.84 1cdsA10 GLN 2 HE22 -0.02 0.02 -0.04 -0.04 7.69 7.61 1cdsA10 CYS 3 H -0.11 0.54 0.19 -0.55 8.50 8.57 1cdsA10 CYS 3 HA -0.03 -0.06 0.59 -0.75 4.58 4.33 1cdsA10 CYS 3 HB2 -0.00 0.09 -0.16 -0.04 2.97 2.86 1cdsA10 CYS 3 HB3 0.07 0.08 -0.10 -0.04 2.97 2.99 1cdsA10 TYR 4 H 0.20 0.05 0.00 -0.55 8.29 7.99 1cdsA10 TYR 4 HA 0.03 0.31 0.59 -0.75 4.56 4.74 1cdsA10 TYR 4 HB2 0.07 0.00 -0.03 -0.04 3.06 3.06 1cdsA10 TYR 4 HB3 0.05 -0.05 -0.17 -0.04 2.98 2.77 1cdsA10 TYR 4 HD2 0.08 -0.10 -0.57 -0.04 7.15 6.52 1cdsA10 TYR 4 HE2 0.10 0.15 -0.21 -0.04 6.85 6.85 1cdsA10 ASN 5 H 0.12 0.45 0.10 -0.55 8.53 8.65 1cdsA10 ASN 5 HA 0.08 0.27 0.84 -0.75 4.76 5.20 1cdsA10 ASN 5 HB2 -0.00 -0.01 -0.19 -0.04 2.88 2.64 1cdsA10 ASN 5 HB3 0.00 -0.00 0.09 -0.04 2.79 2.83 1cdsA10 ASN 5 HD21 -0.04 -0.08 0.04 -0.04 7.03 6.91 1cdsA10 ASN 5 HD22 -0.02 -0.02 -0.02 -0.04 7.74 7.64 1cdsA10 CYS 6 H 0.07 0.21 0.15 -0.55 8.50 8.39 1cdsA10 CYS 6 HA 0.04 0.16 0.80 -0.75 4.58 4.83 1cdsA10 CYS 6 HB2 0.04 0.02 0.23 -0.04 2.97 3.22 1cdsA10 CYS 6 HB3 0.02 -0.07 0.19 -0.04 2.97 3.06 1cdsA10 PRO 7 HA 0.02 0.14 0.45 -0.51 4.44 4.54 1cdsA10 PRO 7 HB2 0.01 0.02 0.07 -0.04 2.28 2.34 1cdsA10 PRO 7 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 1cdsA10 PRO 7 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 1cdsA10 PRO 7 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 1cdsA10 PRO 7 HD2 0.02 0.05 0.26 -0.04 3.68 3.97 1cdsA10 PRO 7 HD3 0.02 0.17 0.28 -0.04 3.65 4.09 1cdsA10 ASN 8 H 0.02 0.06 -0.34 -0.55 8.53 7.72 1cdsA10 ASN 8 HA 0.02 0.21 0.62 -0.75 4.76 4.84 1cdsA10 ASN 8 HB2 -0.00 -0.11 -0.11 -0.04 2.88 2.62 1cdsA10 ASN 8 HB3 -0.01 0.05 -0.07 -0.04 2.79 2.71 1cdsA10 ASN 8 HD21 0.01 0.01 -0.09 -0.04 7.03 6.92 1cdsA10 ASN 8 HD22 0.00 -0.07 -0.14 -0.04 7.74 7.49 1cdsA10 PRO 9 HA -0.12 0.12 0.54 -0.51 4.44 4.47 1cdsA10 PRO 9 HB2 -0.42 -0.03 0.08 -0.04 2.28 1.87 1cdsA10 PRO 9 HB3 -0.20 0.03 0.03 -0.04 2.02 1.83 1cdsA10 PRO 9 HG2 -0.05 0.01 0.10 -0.04 2.03 2.04 1cdsA10 PRO 9 HG3 0.04 0.07 0.05 -0.04 2.03 2.15 1cdsA10 PRO 9 HD2 -0.01 0.10 0.12 -0.04 3.68 3.84 1cdsA10 PRO 9 HD3 0.02 0.19 0.14 -0.04 3.65 3.97 1cdsA10 THR 10 H -0.07 0.32 0.29 -0.55 8.28 8.28 1cdsA10 THR 10 HA -0.08 0.24 0.86 -0.75 4.39 4.66 1cdsA10 THR 10 HB -0.03 0.04 -0.11 -0.04 4.32 4.18 1cdsA10 THR 10 HG23 -0.03 -0.02 -0.05 -0.04 1.22 1.08 1cdsA10 ALA 11 H -0.05 0.21 0.06 -0.55 8.40 8.08 1cdsA10 ALA 11 HA -0.06 0.19 0.93 -0.75 4.34 4.65 1cdsA10 ALA 11 HB3 -0.05 0.02 0.09 -0.04 1.41 1.42 1cdsA10 ASP 12 H -0.05 0.04 -0.20 -0.55 8.40 7.64 1cdsA10 ASP 12 HA -0.04 0.14 0.31 -0.75 4.63 4.29 1cdsA10 ASP 12 HB2 -0.03 0.09 -0.41 -0.04 2.71 2.33 1cdsA10 ASP 12 HB3 -0.02 -0.06 0.02 -0.04 2.70 2.60 1cdsA10 CYS 13 H -0.06 0.03 0.09 -0.55 8.50 8.02 1cdsA10 CYS 13 HA -0.01 0.11 0.62 -0.75 4.58 4.55 1cdsA10 CYS 13 HB2 -0.00 0.01 0.14 -0.04 2.97 3.08 1cdsA10 CYS 13 HB3 -0.02 0.06 0.08 -0.04 2.97 3.04 1cdsA10 LYS 14 H 0.04 0.07 0.18 -0.55 8.42 8.16 1cdsA10 LYS 14 HA -0.27 0.18 0.62 -0.75 4.32 4.10 1cdsA10 LYS 14 HB2 -0.01 0.05 -0.22 -0.04 1.87 1.66 1cdsA10 LYS 14 HB3 0.07 -0.01 0.02 -0.04 1.79 1.83 1cdsA10 LYS 14 HG2 0.11 -0.04 0.10 -0.04 1.46 1.58 1cdsA10 LYS 14 HG3 -0.08 0.09 -0.03 -0.04 1.46 1.40 1cdsA10 LYS 14 HD2 0.02 0.00 -0.02 -0.04 1.69 1.65 1cdsA10 LYS 14 HD3 0.06 -0.03 0.02 -0.04 1.68 1.68 1cdsA10 LYS 14 HE2 -0.02 0.04 -0.02 -0.04 2.99 2.95 1cdsA10 LYS 14 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1cdsA10 THR 15 H 0.19 -0.05 0.07 -0.55 8.28 7.94 1cdsA10 THR 15 HA 0.11 0.11 0.63 -0.75 4.39 4.48 1cdsA10 THR 15 HB 0.07 -0.05 0.14 -0.04 4.32 4.43 1cdsA10 THR 15 HG23 0.10 -0.01 0.03 -0.04 1.22 1.30 1cdsA10 ALA 16 H 0.03 0.19 0.21 -0.55 8.40 8.28 1cdsA10 ALA 16 HA -0.47 0.09 0.33 -0.75 4.34 3.54 1cdsA10 ALA 16 HB3 -0.26 -0.02 -0.02 -0.04 1.41 1.07 1cdsA10 VAL 17 H -0.17 0.20 0.19 -0.55 8.24 7.91 1cdsA10 VAL 17 HA -0.06 -0.03 0.45 -0.75 4.13 3.73 1cdsA10 VAL 17 HB -0.04 0.16 -0.02 -0.04 2.12 2.17 1cdsA10 VAL 17 HG13 -0.05 0.01 -0.15 -0.04 0.97 0.74 1cdsA10 VAL 17 HG23 -0.05 -0.01 -0.02 -0.04 0.95 0.83 1cdsA10 ASN 18 H -0.05 0.09 0.11 -0.55 8.53 8.13 1cdsA10 ASN 18 HA -0.04 0.03 0.42 -0.75 4.76 4.41 1cdsA10 ASN 18 HB2 -0.04 -0.03 0.09 -0.04 2.88 2.86 1cdsA10 ASN 18 HB3 -0.03 0.04 -0.12 -0.04 2.79 2.63 1cdsA10 ASN 18 HD21 -0.04 0.00 0.07 -0.04 7.03 7.02 1cdsA10 ASN 18 HD22 -0.04 0.00 0.07 -0.04 7.74 7.73 1cdsA10 CYS 19 H -0.03 0.44 0.26 -0.55 8.50 8.63 1cdsA10 CYS 19 HA -0.11 -0.00 0.28 -0.75 4.58 3.99 1cdsA10 CYS 19 HB2 0.04 0.20 0.14 -0.04 2.97 3.31 1cdsA10 CYS 19 HB3 0.09 -0.08 -0.02 -0.04 2.97 2.92 1cdsA10 SER 20 H 0.03 0.31 0.06 -0.55 8.46 8.32 1cdsA10 SER 20 HA -0.06 0.11 0.25 -0.75 4.49 4.04 1cdsA10 SER 20 HB2 -0.67 -0.06 -0.51 -0.04 3.95 2.67 1cdsA10 SER 20 HB3 0.07 -0.22 -0.02 -0.04 3.93 3.72 1cdsA10 SER 21 H 0.07 0.14 0.07 -0.55 8.46 8.20 1cdsA10 SER 21 HA 0.04 0.13 0.48 -0.75 4.49 4.39 1cdsA10 SER 21 HB2 0.05 -0.04 0.10 -0.04 3.95 4.02 1cdsA10 SER 21 HB3 0.02 0.04 0.08 -0.04 3.93 4.03 1cdsA10 ASP 22 H 0.17 0.08 -0.08 -0.55 8.40 8.02 1cdsA10 ASP 22 HA -0.07 0.18 0.62 -0.75 4.63 4.60 1cdsA10 ASP 22 HB2 -0.18 0.01 0.15 -0.04 2.71 2.65 1cdsA10 ASP 22 HB3 -0.24 -0.01 0.12 -0.04 2.70 2.52 1cdsA10 PHE 23 H 0.10 0.61 -0.51 -0.55 8.34 7.99 1cdsA10 PHE 23 HA -0.08 -0.00 0.46 -0.75 4.62 4.24 1cdsA10 PHE 23 HB2 -0.05 -0.04 -0.26 -0.04 3.15 2.76 1cdsA10 PHE 23 HB3 -0.03 -0.04 -0.22 -0.04 3.06 2.73 1cdsA10 PHE 23 HD2 -0.08 -0.22 -0.67 -0.04 7.28 6.26 1cdsA10 PHE 23 HE2 -0.27 0.06 -0.11 -0.04 7.38 7.02 1cdsA10 PHE 23 HZ -0.29 0.01 -0.05 -0.04 7.32 6.94 1cdsA10 ASP 24 H 0.05 0.10 0.06 -0.55 8.40 8.06 1cdsA10 ASP 24 HA 0.07 0.21 0.62 -0.75 4.63 4.77 1cdsA10 ASP 24 HB2 0.02 0.07 -0.23 -0.04 2.71 2.53 1cdsA10 ASP 24 HB3 0.02 -0.10 0.04 -0.04 2.70 2.62 1cdsA10 ALA 25 H 0.15 0.14 0.11 -0.55 8.40 8.25 1cdsA10 ALA 25 HA 0.11 0.46 0.96 -0.75 4.34 5.11 1cdsA10 ALA 25 HB3 0.21 -0.09 -0.13 -0.04 1.41 1.36 1cdsA10 CYS 26 H 0.08 0.33 0.11 -0.55 8.50 8.48 1cdsA10 CYS 26 HA 0.15 -0.04 0.45 -0.75 4.58 4.38 1cdsA10 CYS 26 HB2 0.08 0.04 0.07 -0.04 2.97 3.13 1cdsA10 CYS 26 HB3 0.09 0.00 -0.12 -0.04 2.97 2.90 1cdsA10 LEU 27 H 0.19 0.30 0.34 -0.55 8.37 8.65 1cdsA10 LEU 27 HA 0.03 0.27 0.98 -0.75 4.35 4.88 1cdsA10 LEU 27 HB2 0.28 -0.04 -0.12 -0.04 1.64 1.73 1cdsA10 LEU 27 HB3 0.30 0.36 0.12 -0.04 1.64 2.38 1cdsA10 LEU 27 HG 0.00 -0.05 -0.40 -0.04 1.64 1.15 1cdsA10 LEU 27 HD13 -0.25 -0.02 -0.20 -0.04 0.93 0.42 1cdsA10 LEU 27 HD23 -0.19 0.00 -0.11 -0.04 0.89 0.56 1cdsA10 ILE 28 H 0.03 0.52 0.21 -0.55 8.25 8.46 1cdsA10 ILE 28 HA 0.07 0.20 0.98 -0.75 4.18 4.68 1cdsA10 ILE 28 HB 0.05 -0.06 -0.02 -0.04 1.89 1.83 1cdsA10 ILE 28 HG12 0.01 -0.03 -0.19 -0.04 1.49 1.24 1cdsA10 ILE 28 HG13 0.01 0.16 -0.18 -0.04 1.21 1.15 1cdsA10 ILE 28 HG23 0.16 -0.03 0.12 -0.04 0.93 1.14 1cdsA10 ILE 28 HD13 -0.10 -0.07 -0.05 -0.04 0.88 0.61 1cdsA10 THR 29 H 0.10 0.33 0.06 -0.55 8.28 8.22 1cdsA10 THR 29 HA 0.03 0.21 0.60 -0.75 4.39 4.47 1cdsA10 THR 29 HB 0.35 -0.27 0.11 -0.04 4.32 4.47 1cdsA10 THR 29 HG23 -0.07 -0.05 0.04 -0.04 1.22 1.09 1cdsA10 LYS 30 H 0.04 0.18 -0.00 -0.55 8.42 8.08 1cdsA10 LYS 30 HA 0.04 0.16 0.70 -0.75 4.32 4.47 1cdsA10 LYS 30 HB2 -0.01 -0.02 -0.29 -0.04 1.87 1.51 1cdsA10 LYS 30 HB3 -0.01 -0.05 0.14 -0.04 1.79 1.83 1cdsA10 LYS 30 HG2 -0.01 -0.00 -0.03 -0.04 1.46 1.38 1cdsA10 LYS 30 HG3 0.00 0.14 -0.08 -0.04 1.46 1.48 1cdsA10 LYS 30 HD2 -0.02 0.02 -0.05 -0.04 1.69 1.59 1cdsA10 LYS 30 HD3 -0.03 -0.12 -0.07 -0.04 1.68 1.41 1cdsA10 LYS 30 HE2 -0.02 0.08 -0.06 -0.04 2.99 2.94 1cdsA10 LYS 30 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.85 1cdsA10 ALA 31 H 0.13 0.40 0.06 -0.55 8.40 8.45 1cdsA10 ALA 31 HA 0.06 0.08 0.69 -0.75 4.34 4.41 1cdsA10 ALA 31 HB3 0.18 0.11 0.25 -0.04 1.41 1.91 1cdsA10 GLY 32 H 0.06 0.19 0.15 -0.55 8.43 8.28 1cdsA10 GLY 32 HA2 0.02 0.07 0.35 -0.51 4.01 3.94 1cdsA10 GLY 32 HA3 0.03 -0.02 0.39 -0.51 4.01 3.90 1cdsA10 LEU 33 H 0.01 0.08 -0.04 -0.55 8.37 7.87 1cdsA10 LEU 33 HA -0.01 0.27 0.75 -0.75 4.35 4.61 1cdsA10 LEU 33 HB2 -0.01 0.01 0.16 -0.04 1.64 1.76 1cdsA10 LEU 33 HB3 -0.00 0.02 -0.10 -0.04 1.64 1.52 1cdsA10 LEU 33 HG -0.01 0.00 -0.16 -0.04 1.64 1.44 1cdsA10 LEU 33 HD13 -0.01 0.01 0.02 -0.04 0.93 0.90 1cdsA10 LEU 33 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1cdsA10 GLN 34 H -0.01 0.12 -0.38 -0.55 8.47 7.66 1cdsA10 GLN 34 HA -0.13 0.21 0.78 -0.75 4.36 4.47 1cdsA10 GLN 34 HB2 -0.43 0.06 -0.13 -0.04 2.15 1.61 1cdsA10 GLN 34 HB3 -0.11 0.11 -0.06 -0.04 2.02 1.92 1cdsA10 GLN 34 HG2 0.02 -0.27 -0.07 -0.04 2.40 2.04 1cdsA10 GLN 34 HG3 0.12 -0.06 0.06 -0.04 2.39 2.47 1cdsA10 GLN 34 HE21 0.10 -0.12 0.05 -0.04 6.97 6.96 1cdsA10 GLN 34 HE22 0.10 0.07 0.02 -0.04 7.69 7.84 1cdsA10 VAL 35 H -0.17 0.21 -0.24 -0.55 8.24 7.50 1cdsA10 VAL 35 HA -0.03 0.13 0.75 -0.75 4.13 4.23 1cdsA10 VAL 35 HB -0.08 0.17 0.25 -0.04 2.12 2.42 1cdsA10 VAL 35 HG13 -0.01 0.03 -0.02 -0.04 0.97 0.93 1cdsA10 VAL 35 HG23 -0.04 -0.02 -0.14 -0.04 0.95 0.71 1cdsA10 TYR 36 H 0.21 0.18 0.01 -0.55 8.29 8.14 1cdsA10 TYR 36 HA 0.04 0.16 0.73 -0.75 4.56 4.74 1cdsA10 TYR 36 HB2 0.01 -0.08 0.18 -0.04 3.06 3.13 1cdsA10 TYR 36 HB3 0.07 0.07 0.03 -0.04 2.98 3.10 1cdsA10 TYR 36 HD2 0.02 -0.03 -0.08 -0.04 7.15 7.03 1cdsA10 TYR 36 HE2 0.01 -0.00 -0.05 -0.04 6.85 6.77 1cdsA10 ASN 37 H 0.04 0.30 -0.01 -0.55 8.53 8.32 1cdsA10 ASN 37 HA 0.12 0.12 0.68 -0.75 4.76 4.93 1cdsA10 ASN 37 HB2 0.04 -0.03 0.19 -0.04 2.88 3.04 1cdsA10 ASN 37 HB3 0.14 -0.03 0.08 -0.04 2.79 2.93 1cdsA10 ASN 37 HD21 -0.11 -0.10 -0.01 -0.04 7.03 6.78 1cdsA10 ASN 37 HD22 -0.11 -0.01 0.12 -0.04 7.74 7.69 1cdsA10 LYS 38 H 0.19 0.48 0.40 -0.55 8.42 8.94 1cdsA10 LYS 38 HA 0.14 0.30 0.88 -0.75 4.32 4.89 1cdsA10 LYS 38 HB2 0.25 -0.09 -0.31 -0.04 1.87 1.68 1cdsA10 LYS 38 HB3 0.35 0.06 -0.09 -0.04 1.79 2.08 1cdsA10 LYS 38 HG2 0.07 -0.07 0.13 -0.04 1.46 1.55 1cdsA10 LYS 38 HG3 0.11 0.06 0.08 -0.04 1.46 1.67 1cdsA10 LYS 38 HD2 0.21 0.01 -0.04 -0.04 1.69 1.83 1cdsA10 LYS 38 HD3 0.07 -0.00 -0.02 -0.04 1.68 1.68 1cdsA10 LYS 38 HE2 0.15 0.03 -0.11 -0.04 2.99 3.02 1cdsA10 LYS 38 HE3 0.27 -0.05 -0.13 -0.04 2.99 3.04 1cdsA10 CYS 39 H 0.07 0.18 0.12 -0.55 8.50 8.32 1cdsA10 CYS 39 HA 0.21 -0.11 0.61 -0.75 4.58 4.54 1cdsA10 CYS 39 HB2 0.00 0.05 -0.01 -0.04 2.97 2.98 1cdsA10 CYS 39 HB3 -0.17 0.05 -0.05 -0.04 2.97 2.77 1cdsA10 TRP 40 H 0.38 0.41 0.19 -0.55 7.97 8.40 1cdsA10 TRP 40 HA 0.26 0.11 0.62 -0.75 4.62 4.87 1cdsA10 TRP 40 HB2 0.11 0.06 -0.40 -0.04 3.23 2.96 1cdsA10 TRP 40 HB3 0.05 0.06 -0.15 -0.04 3.23 3.15 1cdsA10 TRP 40 HD1 -0.02 0.20 -0.07 -0.04 7.22 7.28 1cdsA10 TRP 40 HE1 0.08 0.02 -0.06 -0.04 10.20 10.21 1cdsA10 TRP 40 HE3 0.10 0.09 -0.12 -0.04 7.59 7.63 1cdsA10 TRP 40 HZ2 -0.01 0.30 0.26 -0.04 7.44 7.95 1cdsA10 TRP 40 HZ3 0.04 0.01 -0.05 -0.04 7.13 7.08 1cdsA10 TRP 40 HH2 -0.01 -0.04 -0.02 -0.04 7.19 7.08 1cdsA10 LYS 41 H -0.30 0.17 0.13 -0.55 8.42 7.87 1cdsA10 LYS 41 HA -0.06 -0.05 0.63 -0.75 4.32 4.08 1cdsA10 LYS 41 HB2 -0.71 0.16 0.14 -0.04 1.87 1.42 1cdsA10 LYS 41 HB3 -0.39 -0.28 0.02 -0.04 1.79 1.10 1cdsA10 LYS 41 HG2 -0.16 -0.13 0.07 -0.04 1.46 1.20 1cdsA10 LYS 41 HG3 -0.33 0.05 -0.08 -0.04 1.46 1.06 1cdsA10 LYS 41 HD2 -0.95 -0.02 -0.01 -0.04 1.69 0.67 1cdsA10 LYS 41 HD3 -0.26 0.03 -0.03 -0.04 1.68 1.38 1cdsA10 LYS 41 HE2 -0.29 0.00 -0.03 -0.04 2.99 2.63 1cdsA10 LYS 41 HE3 -0.45 0.04 -0.21 -0.04 2.99 2.33 1cdsA10 PHE 42 H 0.15 0.17 0.11 -0.55 8.34 8.22 1cdsA10 PHE 42 HA 0.06 0.18 0.51 -0.75 4.62 4.63 1cdsA10 PHE 42 HB2 0.01 0.09 0.03 -0.04 3.15 3.24 1cdsA10 PHE 42 HB3 0.01 -0.02 0.04 -0.04 3.06 3.05 1cdsA10 PHE 42 HD2 -0.00 -0.01 -0.19 -0.04 7.28 7.04 1cdsA10 PHE 42 HE2 0.02 0.02 -0.00 -0.04 7.38 7.37 1cdsA10 PHE 42 HZ 0.03 0.01 0.02 -0.04 7.32 7.34 1cdsA10 GLU 43 H 0.10 -0.02 -0.17 -0.55 8.60 7.97 1cdsA10 GLU 43 HA 0.12 0.22 0.57 -0.75 4.29 4.45 1cdsA10 GLU 43 HB2 0.13 0.01 0.04 -0.04 2.09 2.23 1cdsA10 GLU 43 HB3 0.15 -0.01 -0.01 -0.04 1.99 2.07 1cdsA10 GLU 43 HG2 0.19 0.01 -0.06 -0.04 2.34 2.43 1cdsA10 GLU 43 HG3 0.14 0.03 0.10 -0.04 2.34 2.57 1cdsA10 HIS 44 H 0.18 0.00 -0.39 -0.55 8.41 7.65 1cdsA10 HIS 44 HA 0.08 0.15 0.61 -0.75 4.63 4.72 1cdsA10 HIS 44 HB2 0.47 -0.02 0.03 -0.04 3.26 3.71 1cdsA10 HIS 44 HB3 0.47 0.08 0.15 -0.04 3.20 3.86 1cdsA10 HIS 44 HD2 -0.14 0.06 0.05 -0.04 6.97 6.89 1cdsA10 HIS 44 HE1 -0.03 0.03 -0.06 -0.04 7.75 7.64 1cdsA10 CYS 45 H 0.01 0.15 -0.89 -0.55 8.50 7.23 1cdsA10 CYS 45 HA -0.24 0.08 0.55 -0.75 4.58 4.21 1cdsA10 CYS 45 HB2 -0.18 0.05 0.09 -0.04 2.97 2.88 1cdsA10 CYS 45 HB3 -0.18 0.01 0.17 -0.04 2.97 2.93 1cdsA10 ASN 46 H -0.40 0.25 0.06 -0.55 8.53 7.90 1cdsA10 ASN 46 HA 0.06 0.27 0.67 -0.75 4.76 5.00 1cdsA10 ASN 46 HB2 -0.09 -0.26 -0.04 -0.04 2.88 2.44 1cdsA10 ASN 46 HB3 -0.00 -0.00 0.11 -0.04 2.79 2.86 1cdsA10 ASN 46 HD21 -0.02 -0.14 -0.12 -0.04 7.03 6.71 1cdsA10 ASN 46 HD22 0.01 0.31 -0.11 -0.04 7.74 7.91 1cdsA10 PHE 47 H 0.06 0.24 0.09 -0.55 8.34 8.18 1cdsA10 PHE 47 HA -0.39 0.19 0.65 -0.75 4.62 4.31 1cdsA10 PHE 47 HB2 0.01 0.01 0.15 -0.04 3.15 3.28 1cdsA10 PHE 47 HB3 -0.05 0.03 0.23 -0.04 3.06 3.22 1cdsA10 PHE 47 HD2 -0.00 -0.03 0.06 -0.04 7.28 7.27 1cdsA10 PHE 47 HE2 0.00 0.02 0.05 -0.04 7.38 7.40 1cdsA10 PHE 47 HZ 0.01 -0.01 0.05 -0.04 7.32 7.33 1cdsA10 ASN 48 H -0.22 0.09 -0.73 -0.55 8.53 7.13 1cdsA10 ASN 48 HA -0.01 0.17 0.47 -0.75 4.76 4.64 1cdsA10 ASN 48 HB2 -0.00 -0.04 -0.41 -0.04 2.88 2.39 1cdsA10 ASN 48 HB3 -0.03 0.03 -0.11 -0.04 2.79 2.64 1cdsA10 ASN 48 HD21 -0.02 -0.03 -0.06 -0.04 7.03 6.88 1cdsA10 ASN 48 HD22 -0.01 0.04 -0.00 -0.04 7.74 7.72 1cdsA10 ASP 49 H -0.11 0.10 0.03 -0.55 8.40 7.86 1cdsA10 ASP 49 HA -0.01 0.12 0.46 -0.75 4.63 4.45 1cdsA10 ASP 49 HB2 -0.04 -0.07 0.06 -0.04 2.71 2.62 1cdsA10 ASP 49 HB3 0.18 0.06 0.24 -0.04 2.70 3.14 1cdsA10 VAL 50 H -0.29 -0.17 -0.41 -0.55 8.24 6.82 1cdsA10 VAL 50 HA -0.35 0.25 0.93 -0.75 4.13 4.21 1cdsA10 VAL 50 HB -0.84 0.08 0.12 -0.04 2.12 1.44 1cdsA10 VAL 50 HG13 -0.83 0.01 -0.19 -0.04 0.97 -0.07 1cdsA10 VAL 50 HG23 -1.31 0.02 -0.06 -0.04 0.95 -0.44 1cdsA10 THR 51 H -0.33 -0.01 -0.06 -0.55 8.28 7.33 1cdsA10 THR 51 HA -0.20 0.08 0.25 -0.75 4.39 3.77 1cdsA10 THR 51 HB 0.02 0.17 -0.08 -0.04 4.32 4.39 1cdsA10 THR 51 HG23 -0.20 0.00 -0.06 -0.04 1.22 0.92 1cdsA10 THR 52 H -0.06 0.11 -0.51 -0.55 8.28 7.27 1cdsA10 THR 52 HA -0.00 0.19 0.74 -0.75 4.39 4.57 1cdsA10 THR 52 HB 0.01 0.04 0.04 -0.04 4.32 4.37 1cdsA10 THR 52 HG23 0.00 -0.01 0.01 -0.04 1.22 1.18 1cdsA10 ARG 53 H 0.07 0.05 -0.34 -0.55 8.46 7.70 1cdsA10 ARG 53 HA 0.10 0.07 0.42 -0.75 4.34 4.18 1cdsA10 ARG 53 HB2 0.53 0.07 0.17 -0.04 1.90 2.64 1cdsA10 ARG 53 HB3 0.46 0.00 -0.00 -0.04 1.80 2.22 1cdsA10 ARG 53 HG2 0.11 -0.03 0.07 -0.04 1.67 1.77 1cdsA10 ARG 53 HG3 0.24 0.10 0.13 -0.04 1.67 2.09 1cdsA10 ARG 53 HD2 0.03 0.02 0.09 -0.04 3.22 3.32 1cdsA10 ARG 53 HD3 -0.04 -0.00 0.04 -0.04 3.22 3.18 1cdsA10 LEU 54 H 0.04 0.36 -0.34 -0.55 8.37 7.90 1cdsA10 LEU 54 HA 0.07 0.15 0.56 -0.75 4.35 4.39 1cdsA10 LEU 54 HB2 -0.17 0.02 -0.06 -0.04 1.64 1.39 1cdsA10 LEU 54 HB3 -0.14 -0.03 0.04 -0.04 1.64 1.46 1cdsA10 LEU 54 HG 0.18 -0.03 -0.06 -0.04 1.64 1.69 1cdsA10 LEU 54 HD13 -0.34 -0.02 -0.08 -0.04 0.93 0.45 1cdsA10 LEU 54 HD23 0.23 0.01 -0.08 -0.04 0.89 1.01 1cdsA10 ARG 55 H 0.02 0.20 -1.03 -0.55 8.46 7.09 1cdsA10 ARG 55 HA 0.00 0.04 0.32 -0.75 4.34 3.95 1cdsA10 ARG 55 HB2 0.01 -0.08 0.16 -0.04 1.90 1.95 1cdsA10 ARG 55 HB3 0.02 0.03 -0.07 -0.04 1.80 1.73 1cdsA10 ARG 55 HG2 0.03 -0.04 -0.75 -0.04 1.67 0.87 1cdsA10 ARG 55 HG3 0.02 0.04 0.07 -0.04 1.67 1.76 1cdsA10 ARG 55 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.14 1cdsA10 ARG 55 HD3 0.03 -0.03 -0.06 -0.04 3.22 3.12 1cdsA10 GLU 56 H -0.05 0.23 -0.34 -0.55 8.60 7.89 1cdsA10 GLU 56 HA -0.01 0.17 0.84 -0.75 4.29 4.53 1cdsA10 GLU 56 HB2 -0.17 -0.03 -0.14 -0.04 2.09 1.71 1cdsA10 GLU 56 HB3 -0.08 -0.23 0.01 -0.04 1.99 1.65 1cdsA10 GLU 56 HG2 -0.00 0.02 -0.04 -0.04 2.34 2.28 1cdsA10 GLU 56 HG3 -0.07 0.39 -0.23 -0.04 2.34 2.38 1cdsA10 ASN 57 H -0.01 0.09 -0.05 -0.55 8.53 8.02 1cdsA10 ASN 57 HA 0.09 0.14 0.61 -0.75 4.76 4.84 1cdsA10 ASN 57 HB2 0.03 -0.09 0.02 -0.04 2.88 2.80 1cdsA10 ASN 57 HB3 0.06 -0.01 0.02 -0.04 2.79 2.83 1cdsA10 ASN 57 HD21 0.01 0.01 -0.11 -0.04 7.03 6.91 1cdsA10 ASN 57 HD22 0.02 -0.07 -0.14 -0.04 7.74 7.50 1cdsA10 GLU 58 H 0.04 0.13 0.12 -0.55 8.60 8.35 1cdsA10 GLU 58 HA 0.09 0.08 0.45 -0.75 4.29 4.16 1cdsA10 GLU 58 HB2 0.05 0.02 0.13 -0.04 2.09 2.25 1cdsA10 GLU 58 HB3 0.04 0.03 0.17 -0.04 1.99 2.20 1cdsA10 GLU 58 HG2 0.04 -0.07 0.22 -0.04 2.34 2.50 1cdsA10 GLU 58 HG3 0.04 -0.07 0.19 -0.04 2.34 2.47 1cdsA10 LEU 59 H 0.06 0.40 0.40 -0.55 8.37 8.69 1cdsA10 LEU 59 HA 0.03 0.01 0.39 -0.75 4.35 4.02 1cdsA10 LEU 59 HB2 -0.04 -0.05 -0.05 -0.04 1.64 1.46 1cdsA10 LEU 59 HB3 -0.00 0.11 -0.15 -0.04 1.64 1.55 1cdsA10 LEU 59 HG -0.11 0.26 -0.17 -0.04 1.64 1.58 1cdsA10 LEU 59 HD13 -0.27 0.05 -0.31 -0.04 0.93 0.36 1cdsA10 LEU 59 HD23 -0.19 -0.06 -0.30 -0.04 0.89 0.30 1cdsA10 THR 60 H -0.00 0.15 -0.05 -0.55 8.28 7.83 1cdsA10 THR 60 HA -0.07 0.20 0.74 -0.75 4.39 4.51 1cdsA10 THR 60 HB -0.09 -0.04 0.13 -0.04 4.32 4.28 1cdsA10 THR 60 HG23 -0.02 0.03 -0.00 -0.04 1.22 1.19 1cdsA10 TYR 61 H -0.24 0.20 0.08 -0.55 8.29 7.78 1cdsA10 TYR 61 HA -0.13 0.10 0.43 -0.75 4.56 4.20 1cdsA10 TYR 61 HB2 -0.36 -0.01 -0.09 -0.04 3.06 2.56 1cdsA10 TYR 61 HB3 -0.35 0.13 -0.40 -0.04 2.98 2.32 1cdsA10 TYR 61 HD2 -0.39 -0.00 -0.25 -0.04 7.15 6.47 1cdsA10 TYR 61 HE2 -0.30 0.14 -0.42 -0.04 6.85 6.23 1cdsA10 TYR 62 H 0.01 0.31 0.12 -0.55 8.29 8.18 1cdsA10 TYR 62 HA -0.29 0.17 0.97 -0.75 4.56 4.65 1cdsA10 TYR 62 HB2 -0.18 0.01 -0.03 -0.04 3.06 2.81 1cdsA10 TYR 62 HB3 -0.10 -0.04 0.11 -0.04 2.98 2.91 1cdsA10 TYR 62 HD2 -0.08 -0.08 0.02 -0.04 7.15 6.97 1cdsA10 TYR 62 HE2 0.01 -0.07 0.01 -0.04 6.85 6.76 1cdsA10 CYS 63 H -0.40 0.15 0.16 -0.55 8.50 7.86 1cdsA10 CYS 63 HA -0.19 0.51 0.91 -0.75 4.58 5.06 1cdsA10 CYS 63 HB2 -0.19 -0.02 0.11 -0.04 2.97 2.83 1cdsA10 CYS 63 HB3 0.09 -0.03 -0.06 -0.04 2.97 2.93 1cdsA10 CYS 64 H -0.08 0.40 0.18 -0.55 8.50 8.46 1cdsA10 CYS 64 HA -0.08 0.19 0.71 -0.75 4.58 4.64 1cdsA10 CYS 64 HB2 0.06 -0.23 0.16 -0.04 2.97 2.93 1cdsA10 CYS 64 HB3 -0.06 0.16 -0.07 -0.04 2.97 2.96 1cdsA10 LYS 65 H 0.04 0.17 0.16 -0.55 8.42 8.23 1cdsA10 LYS 65 HA 0.04 0.20 0.86 -0.75 4.32 4.67 1cdsA10 LYS 65 HB2 0.00 -0.01 0.08 -0.04 1.87 1.91 1cdsA10 LYS 65 HB3 0.00 0.04 0.22 -0.04 1.79 2.01 1cdsA10 LYS 65 HG2 0.01 0.21 -0.30 -0.04 1.46 1.34 1cdsA10 LYS 65 HG3 -0.03 -0.05 -0.16 -0.04 1.46 1.18 1cdsA10 LYS 65 HD2 -0.04 0.03 0.08 -0.04 1.69 1.72 1cdsA10 LYS 65 HD3 -0.14 -0.02 0.01 -0.04 1.68 1.50 1cdsA10 LYS 65 HE2 -0.14 -0.01 -0.01 -0.04 2.99 2.80 1cdsA10 LYS 65 HE3 -0.05 -0.01 0.03 -0.04 2.99 2.91 1cdsA10 LYS 66 H 0.07 0.03 0.01 -0.55 8.42 7.97 1cdsA10 LYS 66 HA 0.05 0.18 0.77 -0.75 4.32 4.57 1cdsA10 LYS 66 HB2 0.10 -0.08 0.07 -0.04 1.87 1.92 1cdsA10 LYS 66 HB3 0.11 0.11 -0.25 -0.04 1.79 1.71 1cdsA10 LYS 66 HG2 0.05 0.01 0.05 -0.04 1.46 1.53 1cdsA10 LYS 66 HG3 0.07 -0.02 -0.03 -0.04 1.46 1.44 1cdsA10 LYS 66 HD2 0.11 0.00 -0.04 -0.04 1.69 1.71 1cdsA10 LYS 66 HD3 0.08 0.08 -0.09 -0.04 1.68 1.70 1cdsA10 LYS 66 HE2 0.06 0.02 -0.02 -0.04 2.99 3.01 1cdsA10 LYS 66 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 1cdsA10 ASP 67 H 0.03 0.18 0.10 -0.55 8.40 8.17 1cdsA10 ASP 67 HA 0.02 -0.16 0.41 -0.75 4.63 4.14 1cdsA10 ASP 67 HB2 0.01 0.04 0.16 -0.04 2.71 2.88 1cdsA10 ASP 67 HB3 -0.01 0.01 0.04 -0.04 2.70 2.70 1cdsA10 LEU 68 H 0.04 0.45 0.27 -0.55 8.37 8.58 1cdsA10 LEU 68 HA 0.10 -0.11 0.22 -0.75 4.35 3.81 1cdsA10 LEU 68 HB2 0.08 0.28 0.32 -0.04 1.64 2.28 1cdsA10 LEU 68 HB3 0.21 -0.05 0.01 -0.04 1.64 1.77 1cdsA10 LEU 68 HG -0.07 -0.20 -0.81 -0.04 1.64 0.52 1cdsA10 LEU 68 HD13 -0.07 0.01 -0.13 -0.04 0.93 0.70 1cdsA10 LEU 68 HD23 -0.55 -0.01 -0.36 -0.04 0.89 -0.07 1cdsA10 CYS 69 H 0.18 0.16 0.07 -0.55 8.50 8.35 1cdsA10 CYS 69 HA 0.39 0.27 0.68 -0.75 4.58 5.16 1cdsA10 CYS 69 HB2 0.18 0.03 0.08 -0.04 2.97 3.22 1cdsA10 CYS 69 HB3 0.16 -0.01 -0.04 -0.04 2.97 3.05 1cdsA10 ASN 70 H 0.31 0.05 -0.32 -0.55 8.53 8.02 1cdsA10 ASN 70 HA 0.02 0.20 0.71 -0.75 4.76 4.93 1cdsA10 ASN 70 HB2 0.11 0.10 -0.03 -0.04 2.88 3.02 1cdsA10 ASN 70 HB3 0.13 -0.03 -0.35 -0.04 2.79 2.50 1cdsA10 ASN 70 HD21 0.18 0.16 0.14 -0.04 7.03 7.46 1cdsA10 ASN 70 HD22 0.28 -0.04 -0.03 -0.04 7.74 7.90 1cdsA10 PHE 71 H -0.13 0.27 -0.61 -0.55 8.34 7.31 1cdsA10 PHE 71 HA -0.25 0.19 0.60 -0.75 4.62 4.40 1cdsA10 PHE 71 HB2 -0.17 0.06 0.07 -0.04 3.15 3.07 1cdsA10 PHE 71 HB3 0.05 -0.02 -0.11 -0.04 3.06 2.94 1cdsA10 PHE 71 HD2 0.05 0.03 -0.16 -0.04 7.28 7.17 1cdsA10 PHE 71 HE2 0.04 0.01 -0.08 -0.04 7.38 7.31 1cdsA10 PHE 71 HZ 0.03 0.02 -0.05 -0.04 7.32 7.28 1cdsA10 ASN 72 H -0.16 0.15 -0.73 -0.55 8.53 7.25 1cdsA10 ASN 72 HA -0.13 -0.04 0.21 -0.75 4.76 4.04 1cdsA10 ASN 72 HB2 -0.06 0.01 -0.54 -0.04 2.88 2.24 1cdsA10 ASN 72 HB3 -0.05 0.06 0.25 -0.04 2.79 3.00 1cdsA10 ASN 72 HD21 -0.04 0.05 -0.21 -0.04 7.03 6.78 1cdsA10 ASN 72 HD22 -0.05 -0.04 -0.03 -0.04 7.74 7.58 1cdsA10 GLU 73 H -0.39 -0.03 -0.16 -0.55 8.60 7.47 1cdsA10 GLU 73 HA -0.18 0.06 0.28 -0.75 4.29 3.70 1cdsA10 GLU 73 HB2 -0.64 0.18 -0.70 -0.04 2.09 0.89 1cdsA10 GLU 73 HB3 -0.52 -0.04 0.04 -0.04 1.99 1.43 1cdsA10 GLU 73 HG2 -0.03 -0.05 0.12 -0.04 2.34 2.34 1cdsA10 GLU 73 HG3 0.09 0.10 0.12 -0.04 2.34 2.61 1cdsA10 GLN 74 H -0.18 0.01 0.05 -0.55 8.47 7.80 1cdsA10 GLN 74 HA -0.12 0.27 0.75 -0.75 4.36 4.51 1cdsA10 GLN 74 HB2 -0.08 -0.04 -0.08 -0.04 2.15 1.90 1cdsA10 GLN 74 HB3 0.09 -0.01 0.04 -0.04 2.02 2.10 1cdsA10 GLN 74 HG2 0.37 -0.00 0.01 -0.04 2.40 2.73 1cdsA10 GLN 74 HG3 0.01 -0.02 0.11 -0.04 2.39 2.45 1cdsA10 GLN 74 HE21 0.13 0.00 0.02 -0.04 6.97 7.08 1cdsA10 GLN 74 HE22 0.14 -0.06 0.03 -0.04 7.69 7.75 1cdsA10 LEU 75 H -0.12 -0.00 -0.12 -0.55 8.37 7.58 1cdsA10 LEU 75 HA -0.19 0.25 0.85 -0.75 4.35 4.52 1cdsA10 LEU 75 HB2 -0.09 -0.09 -0.06 -0.04 1.64 1.35 1cdsA10 LEU 75 HB3 -0.08 -0.01 0.06 -0.04 1.64 1.57 1cdsA10 LEU 75 HG -0.12 0.02 -0.01 -0.04 1.64 1.50 1cdsA10 LEU 75 HD13 -0.15 0.03 -0.10 -0.04 0.93 0.67 1cdsA10 LEU 75 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.72 1cdsA10 GLU 76 H -0.07 0.04 0.05 -0.55 8.60 8.07 1cdsA10 GLU 76 HA -0.05 0.06 0.40 -0.75 4.29 3.94 1cdsA10 GLU 76 HB2 -0.05 -0.06 0.14 -0.04 2.09 2.08 1cdsA10 GLU 76 HB3 -0.03 0.05 -0.03 -0.04 1.99 1.94 1cdsA10 GLU 76 HG2 -0.03 0.04 0.00 -0.04 2.34 2.31 1cdsA10 GLU 76 HG3 -0.04 -0.00 0.01 -0.04 2.34 2.27 1cdsA10 ASN 77 H -0.05 0.19 0.12 -0.55 8.53 8.25 1cdsA10 ASN 77 HA -0.03 0.25 0.67 -0.75 4.76 4.89 1cdsA10 ASN 77 HB2 -0.03 0.00 -0.00 -0.04 2.88 2.81 1cdsA10 ASN 77 HB3 -0.06 0.11 -0.19 -0.04 2.79 2.61 1cdsA10 ASN 77 HD21 -0.02 0.00 0.00 -0.04 7.03 6.97 1cdsA10 ASN 77 HD22 -0.03 -0.02 0.01 -0.04 7.74 7.67