============================================================================= 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 8.928 -0.961 -3.722 -99.200 -91.000 PHE 23 1.000 -1.965 -8.326 0.316 -99.200 -91.000 TYR 36 0.840 -2.284 8.216 -0.624 -99.200 -91.000 TRP 40 1.040 -6.522 -1.872 -4.727 -99.200 -91.000 TRP6 40 1.020 -6.739 -0.228 -2.998 -99.200 -91.000 PHE 42 1.000 -6.070 -6.287 -13.672 -99.200 -91.000 HIS 44 0.900 -11.195 -5.630 -4.877 -99.200 -91.000 PHE 47 1.000 -10.539 7.947 -11.465 -99.200 -91.000 TYR 61 0.840 -7.046 3.393 -10.584 -99.200 -91.000 TYR 62 0.840 -0.005 0.928 -14.538 -99.200 -91.000 PHE 71 1.000 9.122 1.013 -10.953 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cdrA8 LEU 1 HA -0.01 -0.07 0.03 -0.75 4.35 3.55 1cdrA8 LEU 1 HB2 0.01 0.02 0.01 -0.04 1.64 1.64 1cdrA8 LEU 1 HB3 0.03 0.03 0.07 -0.04 1.64 1.72 1cdrA8 LEU 1 HG 0.03 -0.04 -0.15 -0.04 1.64 1.44 1cdrA8 LEU 1 HD13 0.00 -0.04 -0.37 -0.04 0.93 0.48 1cdrA8 LEU 1 HD23 -0.01 -0.07 -0.19 -0.04 0.89 0.59 1cdrA8 GLN 2 H -0.04 0.04 0.04 -0.55 8.47 7.97 1cdrA8 GLN 2 HA -0.10 0.03 0.60 -0.75 4.36 4.14 1cdrA8 GLN 2 HB2 -0.09 -0.13 0.01 -0.04 2.15 1.89 1cdrA8 GLN 2 HB3 -0.16 0.13 -0.11 -0.04 2.02 1.83 1cdrA8 GLN 2 HG2 -0.08 0.03 -0.14 -0.04 2.40 2.17 1cdrA8 GLN 2 HG3 -0.06 -0.02 -0.10 -0.04 2.39 2.17 1cdrA8 GLN 2 HE21 -0.03 -0.00 -0.05 -0.04 6.97 6.85 1cdrA8 GLN 2 HE22 -0.03 0.02 -0.03 -0.04 7.69 7.62 1cdrA8 CYS 3 H -0.17 0.61 0.24 -0.55 8.50 8.62 1cdrA8 CYS 3 HA -0.07 0.04 0.74 -0.75 4.58 4.53 1cdrA8 CYS 3 HB2 -0.13 0.07 -0.12 -0.04 2.97 2.74 1cdrA8 CYS 3 HB3 0.00 -0.07 -0.01 -0.04 2.97 2.86 1cdrA8 TYR 4 H 0.11 0.13 0.04 -0.55 8.29 8.02 1cdrA8 TYR 4 HA -0.01 0.06 0.95 -0.75 4.56 4.80 1cdrA8 TYR 4 HB2 0.02 -0.04 0.04 -0.04 3.06 3.04 1cdrA8 TYR 4 HB3 0.02 -0.00 -0.09 -0.04 2.98 2.87 1cdrA8 TYR 4 HD2 -0.01 -0.14 -0.12 -0.04 7.15 6.84 1cdrA8 TYR 4 HE2 0.03 0.12 -0.20 -0.04 6.85 6.76 1cdrA8 ASN 5 H 0.02 0.13 0.10 -0.55 8.53 8.22 1cdrA8 ASN 5 HA 0.07 0.44 0.91 -0.75 4.76 5.42 1cdrA8 ASN 5 HB2 -0.06 -0.06 -0.11 -0.04 2.88 2.61 1cdrA8 ASN 5 HB3 -0.02 0.01 -0.01 -0.04 2.79 2.72 1cdrA8 ASN 5 HD21 -0.09 -0.08 0.00 -0.04 7.03 6.82 1cdrA8 ASN 5 HD22 0.01 0.06 0.03 -0.04 7.74 7.81 1cdrA8 CYS 6 H 0.06 0.42 0.29 -0.55 8.50 8.72 1cdrA8 CYS 6 HA 0.03 0.13 0.77 -0.75 4.58 4.76 1cdrA8 CYS 6 HB2 0.01 0.12 0.09 -0.04 2.97 3.15 1cdrA8 CYS 6 HB3 0.02 -0.03 0.20 -0.04 2.97 3.12 1cdrA8 PRO 7 HA 0.02 0.11 0.49 -0.51 4.44 4.55 1cdrA8 PRO 7 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 1cdrA8 PRO 7 HB3 0.01 0.03 0.11 -0.04 2.02 2.12 1cdrA8 PRO 7 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 1cdrA8 PRO 7 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1cdrA8 PRO 7 HD2 0.01 0.09 0.27 -0.04 3.68 4.01 1cdrA8 PRO 7 HD3 0.02 0.16 0.23 -0.04 3.65 4.01 1cdrA8 ASN 8 H -0.01 0.09 -0.16 -0.55 8.53 7.90 1cdrA8 ASN 8 HA -0.04 0.24 0.73 -0.75 4.76 4.94 1cdrA8 ASN 8 HB2 -0.02 -0.10 -0.07 -0.04 2.88 2.65 1cdrA8 ASN 8 HB3 -0.05 0.03 -0.13 -0.04 2.79 2.60 1cdrA8 ASN 8 HD21 -0.01 -0.04 -0.07 -0.04 7.03 6.86 1cdrA8 ASN 8 HD22 -0.00 0.01 -0.04 -0.04 7.74 7.66 1cdrA8 PRO 9 HA -0.31 0.20 0.64 -0.51 4.44 4.45 1cdrA8 PRO 9 HB2 -0.60 -0.09 0.08 -0.04 2.28 1.62 1cdrA8 PRO 9 HB3 -1.51 0.00 -0.03 -0.04 2.02 0.44 1cdrA8 PRO 9 HG2 -0.19 0.01 0.10 -0.04 2.03 1.92 1cdrA8 PRO 9 HG3 -0.28 0.06 0.05 -0.04 2.03 1.81 1cdrA8 PRO 9 HD2 -0.09 0.09 0.13 -0.04 3.68 3.77 1cdrA8 PRO 9 HD3 -0.11 0.19 0.15 -0.04 3.65 3.85 1cdrA8 THR 10 H -0.09 0.34 0.30 -0.55 8.28 8.29 1cdrA8 THR 10 HA -0.06 0.23 0.84 -0.75 4.39 4.64 1cdrA8 THR 10 HB -0.04 0.06 -0.08 -0.04 4.32 4.21 1cdrA8 THR 10 HG23 -0.03 -0.00 -0.05 -0.04 1.22 1.11 1cdrA8 ALA 11 H -0.03 0.22 0.10 -0.55 8.40 8.14 1cdrA8 ALA 11 HA -0.03 0.15 0.80 -0.75 4.34 4.51 1cdrA8 ALA 11 HB3 -0.02 0.03 0.14 -0.04 1.41 1.52 1cdrA8 ASP 12 H -0.03 0.04 -0.50 -0.55 8.40 7.36 1cdrA8 ASP 12 HA -0.03 0.20 0.50 -0.75 4.63 4.54 1cdrA8 ASP 12 HB2 -0.02 -0.11 -0.13 -0.04 2.71 2.41 1cdrA8 ASP 12 HB3 -0.02 0.02 0.17 -0.04 2.70 2.83 1cdrA8 CYS 13 H -0.04 0.07 -0.03 -0.55 8.50 7.96 1cdrA8 CYS 13 HA 0.01 0.11 0.50 -0.75 4.58 4.45 1cdrA8 CYS 13 HB2 -0.01 0.03 0.10 -0.04 2.97 3.05 1cdrA8 CYS 13 HB3 -0.00 0.01 -0.07 -0.04 2.97 2.86 1cdrA8 LYS 14 H 0.08 -0.01 0.17 -0.55 8.42 8.11 1cdrA8 LYS 14 HA 0.14 0.05 0.30 -0.75 4.32 4.06 1cdrA8 LYS 14 HB2 0.02 0.07 -0.55 -0.04 1.87 1.37 1cdrA8 LYS 14 HB3 0.08 -0.01 0.10 -0.04 1.79 1.92 1cdrA8 LYS 14 HG2 0.11 -0.04 0.08 -0.04 1.46 1.56 1cdrA8 LYS 14 HG3 -0.06 0.14 0.18 -0.04 1.46 1.67 1cdrA8 LYS 14 HD2 -0.01 0.04 -0.05 -0.04 1.69 1.63 1cdrA8 LYS 14 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.60 1cdrA8 LYS 14 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1cdrA8 LYS 14 HE3 0.05 -0.02 0.00 -0.04 2.99 2.98 1cdrA8 THR 15 H 0.20 -0.02 0.19 -0.55 8.28 8.10 1cdrA8 THR 15 HA 0.06 0.16 0.56 -0.75 4.39 4.42 1cdrA8 THR 15 HB 0.05 -0.03 0.16 -0.04 4.32 4.46 1cdrA8 THR 15 HG23 0.08 -0.07 0.16 -0.04 1.22 1.35 1cdrA8 ALA 16 H 0.20 -0.10 -0.12 -0.55 8.40 7.83 1cdrA8 ALA 16 HA -0.86 0.03 0.36 -0.75 4.34 3.11 1cdrA8 ALA 16 HB3 -0.25 0.02 -0.14 -0.04 1.41 1.00 1cdrA8 VAL 17 H -0.24 0.29 0.25 -0.55 8.24 7.99 1cdrA8 VAL 17 HA -0.10 0.22 0.97 -0.75 4.13 4.47 1cdrA8 VAL 17 HB -0.06 0.06 -0.09 -0.04 2.12 1.98 1cdrA8 VAL 17 HG13 -0.10 -0.06 -0.02 -0.04 0.97 0.75 1cdrA8 VAL 17 HG23 -0.08 -0.01 0.02 -0.04 0.95 0.84 1cdrA8 ASN 18 H -0.08 0.14 0.15 -0.55 8.53 8.19 1cdrA8 ASN 18 HA -0.09 0.00 0.42 -0.75 4.76 4.33 1cdrA8 ASN 18 HB2 -0.05 0.01 0.12 -0.04 2.88 2.93 1cdrA8 ASN 18 HB3 -0.04 -0.01 -0.03 -0.04 2.79 2.67 1cdrA8 ASN 18 HD21 -0.03 0.00 0.02 -0.04 7.03 6.99 1cdrA8 ASN 18 HD22 -0.03 0.00 0.02 -0.04 7.74 7.70 1cdrA8 CYS 19 H -0.07 0.27 -0.03 -0.55 8.50 8.13 1cdrA8 CYS 19 HA -0.27 0.13 0.66 -0.75 4.58 4.35 1cdrA8 CYS 19 HB2 -0.26 -0.02 -0.09 -0.04 2.97 2.56 1cdrA8 CYS 19 HB3 -0.28 -0.05 0.16 -0.04 2.97 2.76 1cdrA8 SER 20 H 0.08 0.21 -0.08 -0.55 8.46 8.13 1cdrA8 SER 20 HA 0.16 0.20 0.97 -0.75 4.49 5.07 1cdrA8 SER 20 HB2 0.05 -0.01 0.14 -0.04 3.95 4.09 1cdrA8 SER 20 HB3 0.04 0.04 0.03 -0.04 3.93 4.01 1cdrA8 SER 21 H 0.12 0.12 0.03 -0.55 8.46 8.18 1cdrA8 SER 21 HA -0.01 0.07 0.37 -0.75 4.49 4.16 1cdrA8 SER 21 HB2 0.06 0.21 0.34 -0.04 3.95 4.51 1cdrA8 SER 21 HB3 0.18 -0.14 -0.36 -0.04 3.93 3.56 1cdrA8 ASP 22 H -0.68 0.12 -0.06 -0.55 8.40 7.23 1cdrA8 ASP 22 HA -0.35 0.19 0.66 -0.75 4.63 4.38 1cdrA8 ASP 22 HB2 -0.44 0.02 -0.24 -0.04 2.71 2.01 1cdrA8 ASP 22 HB3 -0.99 -0.00 0.05 -0.04 2.70 1.71 1cdrA8 PHE 23 H -0.16 0.10 0.05 -0.55 8.34 7.77 1cdrA8 PHE 23 HA -0.05 0.15 0.67 -0.75 4.62 4.62 1cdrA8 PHE 23 HB2 -0.01 0.28 -0.01 -0.04 3.15 3.37 1cdrA8 PHE 23 HB3 0.01 -0.06 -0.01 -0.04 3.06 2.96 1cdrA8 PHE 23 HD2 -0.04 0.06 -0.39 -0.04 7.28 6.86 1cdrA8 PHE 23 HE2 -0.04 0.07 -0.19 -0.04 7.38 7.17 1cdrA8 PHE 23 HZ -0.03 0.07 -0.11 -0.04 7.32 7.20 1cdrA8 ASP 24 H 0.15 0.36 0.16 -0.55 8.40 8.52 1cdrA8 ASP 24 HA 0.07 0.19 0.63 -0.75 4.63 4.77 1cdrA8 ASP 24 HB2 0.01 -0.06 -0.24 -0.04 2.71 2.37 1cdrA8 ASP 24 HB3 0.06 -0.17 0.19 -0.04 2.70 2.74 1cdrA8 ALA 25 H 0.16 0.06 0.20 -0.55 8.40 8.28 1cdrA8 ALA 25 HA 0.10 0.29 0.66 -0.75 4.34 4.63 1cdrA8 ALA 25 HB3 0.25 -0.01 -0.16 -0.04 1.41 1.45 1cdrA8 CYS 26 H 0.08 0.29 0.20 -0.55 8.50 8.53 1cdrA8 CYS 26 HA 0.12 0.01 0.55 -0.75 4.58 4.51 1cdrA8 CYS 26 HB2 0.06 -0.11 0.12 -0.04 2.97 3.01 1cdrA8 CYS 26 HB3 0.08 -0.03 0.19 -0.04 2.97 3.16 1cdrA8 LEU 27 H 0.16 0.33 0.37 -0.55 8.37 8.68 1cdrA8 LEU 27 HA 0.11 0.23 0.98 -0.75 4.35 4.92 1cdrA8 LEU 27 HB2 0.24 0.01 -0.14 -0.04 1.64 1.71 1cdrA8 LEU 27 HB3 0.26 0.20 0.13 -0.04 1.64 2.19 1cdrA8 LEU 27 HG -0.01 -0.07 -0.31 -0.04 1.64 1.21 1cdrA8 LEU 27 HD13 -0.44 -0.01 -0.15 -0.04 0.93 0.29 1cdrA8 LEU 27 HD23 -0.21 0.01 -0.08 -0.04 0.89 0.57 1cdrA8 ILE 28 H 0.11 0.49 0.18 -0.55 8.25 8.48 1cdrA8 ILE 28 HA 0.10 0.19 0.95 -0.75 4.18 4.67 1cdrA8 ILE 28 HB 0.09 -0.10 0.02 -0.04 1.89 1.86 1cdrA8 ILE 28 HG12 0.09 -0.17 0.04 -0.04 1.49 1.41 1cdrA8 ILE 28 HG13 0.07 0.04 -0.14 -0.04 1.21 1.14 1cdrA8 ILE 28 HG23 0.18 -0.02 0.15 -0.04 0.93 1.19 1cdrA8 ILE 28 HD13 0.07 -0.01 -0.03 -0.04 0.88 0.88 1cdrA8 THR 29 H 0.11 0.33 0.07 -0.55 8.28 8.23 1cdrA8 THR 29 HA 0.03 0.29 0.96 -0.75 4.39 4.91 1cdrA8 THR 29 HB 0.07 0.01 0.14 -0.04 4.32 4.50 1cdrA8 THR 29 HG23 -0.10 0.05 -0.13 -0.04 1.22 1.00 1cdrA8 LYS 30 H 0.03 0.43 0.09 -0.55 8.42 8.42 1cdrA8 LYS 30 HA 0.12 0.34 0.59 -0.75 4.32 4.63 1cdrA8 LYS 30 HB2 0.04 -0.05 -0.03 -0.04 1.87 1.79 1cdrA8 LYS 30 HB3 0.04 0.02 -0.01 -0.04 1.79 1.80 1cdrA8 LYS 30 HG2 0.05 0.03 -0.16 -0.04 1.46 1.33 1cdrA8 LYS 30 HG3 0.07 0.21 -0.33 -0.04 1.46 1.37 1cdrA8 LYS 30 HD2 0.03 -0.04 -0.09 -0.04 1.69 1.55 1cdrA8 LYS 30 HD3 0.03 -0.07 -0.14 -0.04 1.68 1.46 1cdrA8 LYS 30 HE2 0.02 0.09 -0.09 -0.04 2.99 2.97 1cdrA8 LYS 30 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1cdrA8 ALA 31 H 0.14 0.49 0.07 -0.55 8.40 8.55 1cdrA8 ALA 31 HA 0.03 0.01 0.69 -0.75 4.34 4.32 1cdrA8 ALA 31 HB3 0.03 0.04 0.25 -0.04 1.41 1.68 1cdrA8 GLY 32 H 0.04 0.49 -0.23 -0.55 8.43 8.18 1cdrA8 GLY 32 HA2 0.03 0.04 0.34 -0.51 4.01 3.91 1cdrA8 GLY 32 HA3 0.04 0.17 0.78 -0.51 4.01 4.48 1cdrA8 LEU 33 H 0.05 0.31 -0.02 -0.55 8.37 8.16 1cdrA8 LEU 33 HA 0.02 0.21 0.76 -0.75 4.35 4.59 1cdrA8 LEU 33 HB2 0.02 0.03 0.03 -0.04 1.64 1.68 1cdrA8 LEU 33 HB3 0.01 0.02 0.13 -0.04 1.64 1.75 1cdrA8 LEU 33 HG 0.02 -0.07 -0.73 -0.04 1.64 0.83 1cdrA8 LEU 33 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 1cdrA8 LEU 33 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 1cdrA8 GLN 34 H 0.08 0.06 -0.40 -0.55 8.47 7.67 1cdrA8 GLN 34 HA -0.01 0.28 0.87 -0.75 4.36 4.74 1cdrA8 GLN 34 HB2 0.33 -0.10 0.10 -0.04 2.15 2.44 1cdrA8 GLN 34 HB3 0.03 0.10 -0.02 -0.04 2.02 2.09 1cdrA8 GLN 34 HG2 0.04 0.09 -0.06 -0.04 2.40 2.44 1cdrA8 GLN 34 HG3 0.06 -0.17 -0.45 -0.04 2.39 1.78 1cdrA8 GLN 34 HE21 0.06 -0.15 0.03 -0.04 6.97 6.87 1cdrA8 GLN 34 HE22 0.07 0.03 0.08 -0.04 7.69 7.82 1cdrA8 VAL 35 H -0.05 0.24 -0.18 -0.55 8.24 7.70 1cdrA8 VAL 35 HA 0.13 0.33 0.82 -0.75 4.13 4.66 1cdrA8 VAL 35 HB -0.02 0.26 0.07 -0.04 2.12 2.39 1cdrA8 VAL 35 HG13 0.04 -0.04 -0.10 -0.04 0.97 0.83 1cdrA8 VAL 35 HG23 0.02 -0.04 -0.14 -0.04 0.95 0.75 1cdrA8 TYR 36 H 0.29 0.42 0.12 -0.55 8.29 8.57 1cdrA8 TYR 36 HA 0.05 0.20 0.85 -0.75 4.56 4.90 1cdrA8 TYR 36 HB2 0.01 -0.10 0.14 -0.04 3.06 3.06 1cdrA8 TYR 36 HB3 0.06 0.05 0.00 -0.04 2.98 3.05 1cdrA8 TYR 36 HD2 0.04 0.03 -0.21 -0.04 7.15 6.96 1cdrA8 TYR 36 HE2 0.02 0.02 -0.09 -0.04 6.85 6.76 1cdrA8 ASN 37 H 0.05 0.22 -0.05 -0.55 8.53 8.20 1cdrA8 ASN 37 HA 0.13 0.14 0.76 -0.75 4.76 5.04 1cdrA8 ASN 37 HB2 0.09 -0.08 0.03 -0.04 2.88 2.89 1cdrA8 ASN 37 HB3 0.15 0.01 0.03 -0.04 2.79 2.95 1cdrA8 ASN 37 HD21 0.02 -0.06 -0.01 -0.04 7.03 6.93 1cdrA8 ASN 37 HD22 -0.02 0.04 -0.01 -0.04 7.74 7.71 1cdrA8 LYS 38 H 0.18 0.38 0.45 -0.55 8.42 8.87 1cdrA8 LYS 38 HA 0.11 0.03 0.73 -0.75 4.32 4.44 1cdrA8 LYS 38 HB2 0.28 -0.01 -0.26 -0.04 1.87 1.84 1cdrA8 LYS 38 HB3 0.32 0.10 -0.05 -0.04 1.79 2.12 1cdrA8 LYS 38 HG2 0.11 -0.10 0.16 -0.04 1.46 1.58 1cdrA8 LYS 38 HG3 0.14 0.14 0.04 -0.04 1.46 1.74 1cdrA8 LYS 38 HD2 0.24 0.00 -0.04 -0.04 1.69 1.85 1cdrA8 LYS 38 HD3 0.13 0.01 -0.01 -0.04 1.68 1.78 1cdrA8 LYS 38 HE2 0.24 -0.05 -0.22 -0.04 2.99 2.92 1cdrA8 LYS 38 HE3 0.30 -0.02 -0.10 -0.04 2.99 3.13 1cdrA8 CYS 39 H 0.05 0.13 0.11 -0.55 8.50 8.24 1cdrA8 CYS 39 HA 0.10 -0.03 0.58 -0.75 4.58 4.48 1cdrA8 CYS 39 HB2 -0.26 0.03 0.06 -0.04 2.97 2.76 1cdrA8 CYS 39 HB3 -0.14 -0.01 -0.02 -0.04 2.97 2.76 1cdrA8 TRP 40 H 0.30 0.33 0.25 -0.55 7.97 8.31 1cdrA8 TRP 40 HA 0.14 0.13 0.71 -0.75 4.62 4.84 1cdrA8 TRP 40 HB2 0.08 -0.01 -0.37 -0.04 3.23 2.89 1cdrA8 TRP 40 HB3 0.07 0.11 -0.13 -0.04 3.23 3.25 1cdrA8 TRP 40 HD1 0.04 0.28 -0.04 -0.04 7.22 7.46 1cdrA8 TRP 40 HE1 0.07 0.04 -0.01 -0.04 10.20 10.25 1cdrA8 TRP 40 HE3 0.06 0.06 -0.15 -0.04 7.59 7.52 1cdrA8 TRP 40 HZ2 -0.07 0.07 -0.11 -0.04 7.44 7.29 1cdrA8 TRP 40 HZ3 0.03 0.02 -0.05 -0.04 7.13 7.08 1cdrA8 TRP 40 HH2 -0.04 -0.04 0.05 -0.04 7.19 7.12 1cdrA8 LYS 41 H -0.05 0.15 0.11 -0.55 8.42 8.08 1cdrA8 LYS 41 HA 0.10 0.02 0.74 -0.75 4.32 4.43 1cdrA8 LYS 41 HB2 -0.42 0.10 0.07 -0.04 1.87 1.58 1cdrA8 LYS 41 HB3 -0.35 -0.20 -0.02 -0.04 1.79 1.19 1cdrA8 LYS 41 HG2 -0.11 -0.02 -0.03 -0.04 1.46 1.26 1cdrA8 LYS 41 HG3 -0.10 -0.06 -0.18 -0.04 1.46 1.09 1cdrA8 LYS 41 HD2 -0.49 -0.02 -0.05 -0.04 1.69 1.09 1cdrA8 LYS 41 HD3 -0.20 0.03 -0.10 -0.04 1.68 1.37 1cdrA8 LYS 41 HE2 -0.25 -0.10 -0.33 -0.04 2.99 2.27 1cdrA8 LYS 41 HE3 -0.25 0.08 -0.16 -0.04 2.99 2.61 1cdrA8 PHE 42 H 0.17 0.18 0.09 -0.55 8.34 8.23 1cdrA8 PHE 42 HA 0.06 0.17 0.54 -0.75 4.62 4.65 1cdrA8 PHE 42 HB2 0.01 0.16 0.12 -0.04 3.15 3.41 1cdrA8 PHE 42 HB3 -0.00 -0.01 0.05 -0.04 3.06 3.06 1cdrA8 PHE 42 HD2 0.01 -0.01 -0.03 -0.04 7.28 7.21 1cdrA8 PHE 42 HE2 -0.03 0.00 -0.01 -0.04 7.38 7.30 1cdrA8 PHE 42 HZ -0.02 0.01 0.01 -0.04 7.32 7.28 1cdrA8 GLU 43 H 0.02 0.06 -0.02 -0.55 8.60 8.11 1cdrA8 GLU 43 HA -0.00 0.16 0.42 -0.75 4.29 4.11 1cdrA8 GLU 43 HB2 0.08 0.06 0.05 -0.04 2.09 2.24 1cdrA8 GLU 43 HB3 0.02 0.03 0.09 -0.04 1.99 2.08 1cdrA8 GLU 43 HG2 -0.56 -0.21 -0.07 -0.04 2.34 1.46 1cdrA8 GLU 43 HG3 -0.16 0.07 -0.13 -0.04 2.34 2.08 1cdrA8 HIS 44 H 0.03 0.01 -0.73 -0.55 8.41 7.18 1cdrA8 HIS 44 HA 0.08 0.18 0.67 -0.75 4.63 4.81 1cdrA8 HIS 44 HB2 0.46 -0.01 -0.00 -0.04 3.26 3.67 1cdrA8 HIS 44 HB3 0.46 -0.02 0.11 -0.04 3.20 3.71 1cdrA8 HIS 44 HD2 -0.30 0.02 0.00 -0.04 6.97 6.65 1cdrA8 HIS 44 HE1 -0.03 0.04 -0.08 -0.04 7.75 7.64 1cdrA8 CYS 45 H -0.03 0.42 -0.70 -0.55 8.50 7.65 1cdrA8 CYS 45 HA -0.22 0.07 0.71 -0.75 4.58 4.39 1cdrA8 CYS 45 HB2 -0.45 0.25 0.29 -0.04 2.97 3.02 1cdrA8 CYS 45 HB3 -0.13 -0.06 0.14 -0.04 2.97 2.88 1cdrA8 ASN 46 H -0.36 0.25 0.11 -0.55 8.53 7.98 1cdrA8 ASN 46 HA 0.12 0.23 0.64 -0.75 4.76 5.00 1cdrA8 ASN 46 HB2 -0.02 -0.20 -0.07 -0.04 2.88 2.54 1cdrA8 ASN 46 HB3 0.03 0.06 0.10 -0.04 2.79 2.93 1cdrA8 ASN 46 HD21 -0.06 0.07 -0.17 -0.04 7.03 6.82 1cdrA8 ASN 46 HD22 -0.03 -0.01 -0.04 -0.04 7.74 7.62 1cdrA8 PHE 47 H 0.22 0.24 0.09 -0.55 8.34 8.34 1cdrA8 PHE 47 HA 0.01 0.15 0.65 -0.75 4.62 4.68 1cdrA8 PHE 47 HB2 0.10 -0.01 0.17 -0.04 3.15 3.38 1cdrA8 PHE 47 HB3 0.03 0.04 0.26 -0.04 3.06 3.35 1cdrA8 PHE 47 HD2 0.05 -0.01 0.07 -0.04 7.28 7.35 1cdrA8 PHE 47 HE2 0.01 0.08 0.07 -0.04 7.38 7.51 1cdrA8 PHE 47 HZ 0.03 -0.09 0.03 -0.04 7.32 7.25 1cdrA8 ASN 48 H -0.15 0.12 -0.62 -0.55 8.53 7.34 1cdrA8 ASN 48 HA 0.03 0.19 0.45 -0.75 4.76 4.67 1cdrA8 ASN 48 HB2 0.05 0.02 -0.45 -0.04 2.88 2.47 1cdrA8 ASN 48 HB3 0.01 -0.01 -0.14 -0.04 2.79 2.60 1cdrA8 ASN 48 HD21 -0.00 -0.03 -0.15 -0.04 7.03 6.80 1cdrA8 ASN 48 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 1cdrA8 ASP 49 H -0.09 0.02 0.01 -0.55 8.40 7.80 1cdrA8 ASP 49 HA -0.00 0.15 0.50 -0.75 4.63 4.53 1cdrA8 ASP 49 HB2 -0.01 -0.06 0.13 -0.04 2.71 2.73 1cdrA8 ASP 49 HB3 0.24 0.09 0.11 -0.04 2.70 3.10 1cdrA8 VAL 50 H -0.36 0.15 0.09 -0.55 8.24 7.58 1cdrA8 VAL 50 HA -0.11 0.12 0.55 -0.75 4.13 3.93 1cdrA8 VAL 50 HB -0.90 0.03 0.10 -0.04 2.12 1.30 1cdrA8 VAL 50 HG13 -0.78 0.00 -0.13 -0.04 0.97 0.02 1cdrA8 VAL 50 HG23 -1.45 0.02 0.07 -0.04 0.95 -0.46 1cdrA8 THR 51 H -0.29 0.04 -0.28 -0.55 8.28 7.21 1cdrA8 THR 51 HA -0.14 -0.01 0.11 -0.75 4.39 3.59 1cdrA8 THR 51 HB -0.01 0.20 -0.10 -0.04 4.32 4.37 1cdrA8 THR 51 HG23 -0.13 -0.02 -0.12 -0.04 1.22 0.91 1cdrA8 THR 52 H -0.02 0.03 -1.13 -0.55 8.28 6.61 1cdrA8 THR 52 HA 0.00 0.19 0.77 -0.75 4.39 4.60 1cdrA8 THR 52 HB 0.01 0.04 0.17 -0.04 4.32 4.51 1cdrA8 THR 52 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.09 1cdrA8 ARG 53 H 0.13 0.43 0.12 -0.55 8.46 8.59 1cdrA8 ARG 53 HA 0.06 0.05 0.42 -0.75 4.34 4.11 1cdrA8 ARG 53 HB2 0.63 0.03 0.28 -0.04 1.90 2.80 1cdrA8 ARG 53 HB3 0.30 0.00 0.00 -0.04 1.80 2.06 1cdrA8 ARG 53 HG2 -0.24 -0.05 0.06 -0.04 1.67 1.40 1cdrA8 ARG 53 HG3 -0.06 0.00 0.08 -0.04 1.67 1.66 1cdrA8 ARG 53 HD2 0.11 0.10 0.22 -0.04 3.22 3.61 1cdrA8 ARG 53 HD3 -0.01 -0.08 0.08 -0.04 3.22 3.16 1cdrA8 LEU 54 H 0.13 0.40 -0.15 -0.55 8.37 8.21 1cdrA8 LEU 54 HA 0.09 0.10 0.46 -0.75 4.35 4.25 1cdrA8 LEU 54 HB2 -0.09 -0.05 -0.12 -0.04 1.64 1.34 1cdrA8 LEU 54 HB3 -0.06 -0.01 0.01 -0.04 1.64 1.53 1cdrA8 LEU 54 HG 0.21 -0.02 0.04 -0.04 1.64 1.82 1cdrA8 LEU 54 HD13 -0.32 -0.02 -0.12 -0.04 0.93 0.42 1cdrA8 LEU 54 HD23 0.23 0.00 -0.08 -0.04 0.89 1.00 1cdrA8 ARG 55 H 0.03 0.08 -1.00 -0.55 8.46 7.01 1cdrA8 ARG 55 HA 0.01 0.07 0.31 -0.75 4.34 3.97 1cdrA8 ARG 55 HB2 0.02 0.16 0.24 -0.04 1.90 2.28 1cdrA8 ARG 55 HB3 0.01 -0.10 0.18 -0.04 1.80 1.84 1cdrA8 ARG 55 HG2 0.03 0.11 -0.62 -0.04 1.67 1.15 1cdrA8 ARG 55 HG3 0.03 -0.06 -0.18 -0.04 1.67 1.42 1cdrA8 ARG 55 HD2 0.01 -0.09 0.02 -0.04 3.22 3.12 1cdrA8 ARG 55 HD3 0.01 0.09 0.04 -0.04 3.22 3.33 1cdrA8 GLU 56 H -0.03 0.07 -0.28 -0.55 8.60 7.81 1cdrA8 GLU 56 HA -0.01 0.20 0.82 -0.75 4.29 4.54 1cdrA8 GLU 56 HB2 -0.12 -0.04 -0.13 -0.04 2.09 1.76 1cdrA8 GLU 56 HB3 -0.06 -0.16 0.06 -0.04 1.99 1.79 1cdrA8 GLU 56 HG2 -0.03 0.19 -0.42 -0.04 2.34 2.04 1cdrA8 GLU 56 HG3 -0.11 -0.03 -0.35 -0.04 2.34 1.81 1cdrA8 ASN 57 H -0.02 0.09 -0.01 -0.55 8.53 8.05 1cdrA8 ASN 57 HA 0.05 0.13 0.59 -0.75 4.76 4.77 1cdrA8 ASN 57 HB2 0.02 0.04 -0.32 -0.04 2.88 2.59 1cdrA8 ASN 57 HB3 0.05 -0.06 0.04 -0.04 2.79 2.77 1cdrA8 ASN 57 HD21 0.04 0.33 0.25 -0.04 7.03 7.60 1cdrA8 ASN 57 HD22 0.04 -0.06 0.03 -0.04 7.74 7.72 1cdrA8 GLU 58 H 0.04 0.13 0.13 -0.55 8.60 8.36 1cdrA8 GLU 58 HA 0.16 0.11 0.67 -0.75 4.29 4.48 1cdrA8 GLU 58 HB2 0.04 -0.00 0.21 -0.04 2.09 2.30 1cdrA8 GLU 58 HB3 0.06 0.01 0.03 -0.04 1.99 2.05 1cdrA8 GLU 58 HG2 0.05 0.02 0.02 -0.04 2.34 2.39 1cdrA8 GLU 58 HG3 0.06 -0.03 -0.06 -0.04 2.34 2.27 1cdrA8 LEU 59 H 0.13 0.27 0.12 -0.55 8.37 8.35 1cdrA8 LEU 59 HA 0.01 -0.03 0.39 -0.75 4.35 3.96 1cdrA8 LEU 59 HB2 -0.12 -0.06 -0.06 -0.04 1.64 1.37 1cdrA8 LEU 59 HB3 -0.09 0.27 -0.08 -0.04 1.64 1.70 1cdrA8 LEU 59 HG -0.15 0.04 -0.23 -0.04 1.64 1.26 1cdrA8 LEU 59 HD13 -0.23 -0.03 -0.39 -0.04 0.93 0.24 1cdrA8 LEU 59 HD23 -0.19 -0.02 -0.34 -0.04 0.89 0.29 1cdrA8 THR 60 H 0.00 0.20 0.04 -0.55 8.28 7.97 1cdrA8 THR 60 HA -0.07 0.14 0.63 -0.75 4.39 4.33 1cdrA8 THR 60 HB 0.01 0.03 0.11 -0.04 4.32 4.43 1cdrA8 THR 60 HG23 0.01 -0.07 0.12 -0.04 1.22 1.24 1cdrA8 TYR 61 H -0.41 0.24 0.17 -0.55 8.29 7.74 1cdrA8 TYR 61 HA -0.11 0.15 0.68 -0.75 4.56 4.53 1cdrA8 TYR 61 HB2 -0.35 -0.01 -0.09 -0.04 3.06 2.57 1cdrA8 TYR 61 HB3 -0.35 0.06 -0.33 -0.04 2.98 2.31 1cdrA8 TYR 61 HD2 -0.46 0.06 -0.21 -0.04 7.15 6.50 1cdrA8 TYR 61 HE2 -0.49 0.00 -0.19 -0.04 6.85 6.13 1cdrA8 TYR 62 H 0.10 0.31 0.09 -0.55 8.29 8.25 1cdrA8 TYR 62 HA -0.14 0.18 0.96 -0.75 4.56 4.81 1cdrA8 TYR 62 HB2 -0.08 -0.00 -0.09 -0.04 3.06 2.85 1cdrA8 TYR 62 HB3 -0.02 -0.08 0.12 -0.04 2.98 2.97 1cdrA8 TYR 62 HD2 -0.03 -0.09 -0.23 -0.04 7.15 6.76 1cdrA8 TYR 62 HE2 0.01 -0.06 -0.01 -0.04 6.85 6.75 1cdrA8 CYS 63 H -0.45 0.15 0.14 -0.55 8.50 7.79 1cdrA8 CYS 63 HA 0.06 0.42 0.84 -0.75 4.58 5.15 1cdrA8 CYS 63 HB2 0.07 -0.03 0.05 -0.04 2.97 3.02 1cdrA8 CYS 63 HB3 0.17 0.06 0.01 -0.04 2.97 3.17 1cdrA8 CYS 64 H 0.10 0.45 0.22 -0.55 8.50 8.72 1cdrA8 CYS 64 HA 0.10 0.23 0.77 -0.75 4.58 4.92 1cdrA8 CYS 64 HB2 0.13 0.01 -0.20 -0.04 2.97 2.86 1cdrA8 CYS 64 HB3 0.03 -0.13 0.03 -0.04 2.97 2.87 1cdrA8 LYS 65 H 0.02 0.18 0.12 -0.55 8.42 8.19 1cdrA8 LYS 65 HA 0.00 0.14 0.73 -0.75 4.32 4.44 1cdrA8 LYS 65 HB2 -0.05 0.04 0.19 -0.04 1.87 2.01 1cdrA8 LYS 65 HB3 -0.08 0.07 -0.10 -0.04 1.79 1.64 1cdrA8 LYS 65 HG2 -0.02 0.01 -0.15 -0.04 1.46 1.26 1cdrA8 LYS 65 HG3 -0.06 0.03 0.01 -0.04 1.46 1.40 1cdrA8 LYS 65 HD2 -0.04 -0.14 -0.16 -0.04 1.69 1.31 1cdrA8 LYS 65 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.62 1cdrA8 LYS 65 HE2 -0.14 0.01 -0.02 -0.04 2.99 2.80 1cdrA8 LYS 65 HE3 -0.19 0.02 -0.02 -0.04 2.99 2.76 1cdrA8 LYS 66 H -0.01 0.01 0.05 -0.55 8.42 7.91 1cdrA8 LYS 66 HA -0.01 0.24 0.91 -0.75 4.32 4.70 1cdrA8 LYS 66 HB2 -0.00 -0.08 -0.03 -0.04 1.87 1.72 1cdrA8 LYS 66 HB3 -0.03 0.06 -0.18 -0.04 1.79 1.60 1cdrA8 LYS 66 HG2 0.01 0.10 -0.07 -0.04 1.46 1.45 1cdrA8 LYS 66 HG3 0.00 0.01 0.07 -0.04 1.46 1.50 1cdrA8 LYS 66 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 1cdrA8 LYS 66 HD3 0.02 -0.04 -0.04 -0.04 1.68 1.57 1cdrA8 LYS 66 HE2 0.05 -0.01 -0.05 -0.04 2.99 2.94 1cdrA8 LYS 66 HE3 0.01 0.01 -0.12 -0.04 2.99 2.85 1cdrA8 ASP 67 H -0.01 0.17 0.07 -0.55 8.40 8.08 1cdrA8 ASP 67 HA -0.03 -0.20 0.39 -0.75 4.63 4.03 1cdrA8 ASP 67 HB2 -0.02 0.06 0.02 -0.04 2.71 2.72 1cdrA8 ASP 67 HB3 -0.02 0.02 0.12 -0.04 2.70 2.78 1cdrA8 LEU 68 H -0.07 0.34 0.19 -0.55 8.37 8.28 1cdrA8 LEU 68 HA -0.13 -0.12 0.05 -0.75 4.35 3.39 1cdrA8 LEU 68 HB2 -0.01 0.27 -0.16 -0.04 1.64 1.70 1cdrA8 LEU 68 HB3 0.07 0.03 0.04 -0.04 1.64 1.74 1cdrA8 LEU 68 HG -0.18 -0.15 -0.30 -0.04 1.64 0.97 1cdrA8 LEU 68 HD13 -0.11 0.02 -0.14 -0.04 0.93 0.66 1cdrA8 LEU 68 HD23 -0.92 -0.04 -0.23 -0.04 0.89 -0.35 1cdrA8 CYS 69 H -0.05 0.10 0.02 -0.55 8.50 8.02 1cdrA8 CYS 69 HA -0.35 0.18 0.38 -0.75 4.58 4.03 1cdrA8 CYS 69 HB2 -0.07 -0.10 0.08 -0.04 2.97 2.84 1cdrA8 CYS 69 HB3 -0.07 -0.18 0.10 -0.04 2.97 2.79 1cdrA8 ASN 70 H -0.06 -0.05 -0.02 -0.55 8.53 7.85 1cdrA8 ASN 70 HA -0.12 -0.07 0.24 -0.75 4.76 4.06 1cdrA8 ASN 70 HB2 0.08 0.00 -0.12 -0.04 2.88 2.80 1cdrA8 ASN 70 HB3 0.17 -0.09 0.03 -0.04 2.79 2.86 1cdrA8 ASN 70 HD21 0.13 0.17 0.19 -0.04 7.03 7.49 1cdrA8 ASN 70 HD22 0.09 -0.07 0.07 -0.04 7.74 7.79 1cdrA8 PHE 71 H 0.27 -0.18 0.13 -0.55 8.34 8.01 1cdrA8 PHE 71 HA -0.35 0.04 0.24 -0.75 4.62 3.81 1cdrA8 PHE 71 HB2 -0.13 -0.01 0.10 -0.04 3.15 3.06 1cdrA8 PHE 71 HB3 -0.13 0.23 -0.00 -0.04 3.06 3.12 1cdrA8 PHE 71 HD2 0.00 -0.18 -0.18 -0.04 7.28 6.88 1cdrA8 PHE 71 HE2 -0.01 -0.10 -0.31 -0.04 7.38 6.92 1cdrA8 PHE 71 HZ -0.01 -0.02 -0.10 -0.04 7.32 7.15 1cdrA8 ASN 72 H 0.17 -0.05 0.11 -0.55 8.53 8.21 1cdrA8 ASN 72 HA 0.05 -0.08 0.33 -0.75 4.76 4.31 1cdrA8 ASN 72 HB2 -0.01 -0.06 -0.18 -0.04 2.88 2.58 1cdrA8 ASN 72 HB3 -0.05 0.23 0.12 -0.04 2.79 3.05 1cdrA8 ASN 72 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.98 1cdrA8 ASN 72 HD22 -0.05 0.07 0.16 -0.04 7.74 7.88 1cdrA8 GLU 73 H 0.26 -0.11 -0.23 -0.55 8.60 7.98 1cdrA8 GLU 73 HA -0.16 0.17 0.43 -0.75 4.29 3.98 1cdrA8 GLU 73 HB2 -1.19 0.10 -0.39 -0.04 2.09 0.56 1cdrA8 GLU 73 HB3 -0.98 -0.02 0.08 -0.04 1.99 1.03 1cdrA8 GLU 73 HG2 -0.29 -0.04 0.04 -0.04 2.34 2.02 1cdrA8 GLU 73 HG3 -0.26 0.19 0.13 -0.04 2.34 2.35 1cdrA8 GLN 74 H 0.05 -0.15 0.01 -0.55 8.47 7.84 1cdrA8 GLN 74 HA 0.02 0.31 0.88 -0.75 4.36 4.81 1cdrA8 GLN 74 HB2 0.13 -0.12 -0.12 -0.04 2.15 2.00 1cdrA8 GLN 74 HB3 -0.19 -0.05 0.02 -0.04 2.02 1.76 1cdrA8 GLN 74 HG2 -0.50 -0.03 -0.09 -0.04 2.40 1.73 1cdrA8 GLN 74 HG3 -0.31 0.06 -0.03 -0.04 2.39 2.08 1cdrA8 GLN 74 HE21 -0.03 -0.09 -0.13 -0.04 6.97 6.68 1cdrA8 GLN 74 HE22 0.06 0.05 -0.10 -0.04 7.69 7.66 1cdrA8 LEU 75 H -0.05 -0.12 0.10 -0.55 8.37 7.77 1cdrA8 LEU 75 HA -0.09 0.15 0.54 -0.75 4.35 4.20 1cdrA8 LEU 75 HB2 -0.02 -0.12 0.12 -0.04 1.64 1.58 1cdrA8 LEU 75 HB3 -0.03 0.04 -0.03 -0.04 1.64 1.59 1cdrA8 LEU 75 HG -0.10 0.08 -0.04 -0.04 1.64 1.54 1cdrA8 LEU 75 HD13 -0.08 -0.01 -0.00 -0.04 0.93 0.79 1cdrA8 LEU 75 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.79 1cdrA8 GLU 76 H -0.03 -0.15 -0.05 -0.55 8.60 7.83 1cdrA8 GLU 76 HA -0.02 -0.01 0.26 -0.75 4.29 3.77 1cdrA8 GLU 76 HB2 -0.04 -0.07 -0.10 -0.04 2.09 1.84 1cdrA8 GLU 76 HB3 -0.04 0.14 -0.05 -0.04 1.99 2.01 1cdrA8 GLU 76 HG2 -0.02 0.01 0.03 -0.04 2.34 2.32 1cdrA8 GLU 76 HG3 -0.01 -0.12 0.01 -0.04 2.34 2.18 1cdrA8 ASN 77 H -0.03 0.01 0.03 -0.55 8.53 7.99 1cdrA8 ASN 77 HA -0.03 0.32 0.65 -0.75 4.76 4.94 1cdrA8 ASN 77 HB2 -0.02 -0.05 0.06 -0.04 2.88 2.83 1cdrA8 ASN 77 HB3 -0.02 -0.00 0.05 -0.04 2.79 2.78 1cdrA8 ASN 77 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.98 1cdrA8 ASN 77 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.64