============================================================================= 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 9.733 -0.971 -3.772 -99.200 -91.000 PHE 23 1.000 -3.211 -7.481 -0.248 -99.200 -91.000 TYR 36 0.840 -2.008 7.494 -0.705 -99.200 -91.000 TRP 40 1.040 -6.517 -1.965 -4.537 -99.200 -91.000 TRP6 40 1.020 -6.611 -0.244 -2.873 -99.200 -91.000 PHE 42 1.000 -6.084 -6.027 -13.706 -99.200 -91.000 HIS 44 0.900 -11.617 -5.549 -4.328 -99.200 -91.000 PHE 47 1.000 -11.286 7.734 -11.481 -99.200 -91.000 TYR 61 0.840 -7.198 2.980 -11.035 -99.200 -91.000 TYR 62 0.840 0.146 1.257 -14.583 -99.200 -91.000 PHE 71 1.000 9.917 1.111 -10.591 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cdrA2 LEU 1 HA 0.04 -0.02 0.00 -0.75 4.35 3.62 1cdrA2 LEU 1 HB2 0.05 0.02 0.04 -0.04 1.64 1.72 1cdrA2 LEU 1 HB3 0.07 -0.07 0.10 -0.04 1.64 1.69 1cdrA2 LEU 1 HG 0.09 -0.02 -0.18 -0.04 1.64 1.50 1cdrA2 LEU 1 HD13 0.09 0.00 -0.15 -0.04 0.93 0.83 1cdrA2 LEU 1 HD23 0.06 0.00 -0.26 -0.04 0.89 0.65 1cdrA2 GLN 2 H -0.00 0.07 0.07 -0.55 8.47 8.07 1cdrA2 GLN 2 HA -0.04 0.03 0.45 -0.75 4.36 4.04 1cdrA2 GLN 2 HB2 -0.07 -0.07 -0.03 -0.04 2.15 1.95 1cdrA2 GLN 2 HB3 -0.11 -0.04 -0.06 -0.04 2.02 1.77 1cdrA2 GLN 2 HG2 -0.05 -0.02 -0.08 -0.04 2.40 2.21 1cdrA2 GLN 2 HG3 -0.02 0.03 0.00 -0.04 2.39 2.36 1cdrA2 GLN 2 HE21 -0.02 0.03 -0.01 -0.04 6.97 6.93 1cdrA2 GLN 2 HE22 -0.02 0.03 -0.02 -0.04 7.69 7.64 1cdrA2 CYS 3 H -0.11 0.53 0.29 -0.55 8.50 8.66 1cdrA2 CYS 3 HA -0.06 -0.04 0.58 -0.75 4.58 4.31 1cdrA2 CYS 3 HB2 -0.03 0.07 -0.10 -0.04 2.97 2.87 1cdrA2 CYS 3 HB3 0.05 0.02 -0.12 -0.04 2.97 2.87 1cdrA2 TYR 4 H 0.17 0.12 0.01 -0.55 8.29 8.04 1cdrA2 TYR 4 HA 0.03 0.22 0.56 -0.75 4.56 4.62 1cdrA2 TYR 4 HB2 0.07 -0.00 0.15 -0.04 3.06 3.23 1cdrA2 TYR 4 HB3 0.05 0.01 -0.08 -0.04 2.98 2.91 1cdrA2 TYR 4 HD2 0.08 -0.03 -0.28 -0.04 7.15 6.88 1cdrA2 TYR 4 HE2 0.12 0.01 -0.27 -0.04 6.85 6.67 1cdrA2 ASN 5 H 0.03 0.32 0.16 -0.55 8.53 8.49 1cdrA2 ASN 5 HA 0.02 -0.06 0.29 -0.75 4.76 4.26 1cdrA2 ASN 5 HB2 -0.01 -0.04 0.05 -0.04 2.88 2.85 1cdrA2 ASN 5 HB3 -0.02 0.03 0.07 -0.04 2.79 2.83 1cdrA2 ASN 5 HD21 0.01 -0.02 -0.07 -0.04 7.03 6.91 1cdrA2 ASN 5 HD22 0.02 -0.04 -0.05 -0.04 7.74 7.63 1cdrA2 CYS 6 H 0.05 0.05 0.10 -0.55 8.50 8.15 1cdrA2 CYS 6 HA 0.06 -0.05 0.45 -0.75 4.58 4.29 1cdrA2 CYS 6 HB2 0.10 0.21 -0.39 -0.04 2.97 2.84 1cdrA2 CYS 6 HB3 0.09 -0.01 0.27 -0.04 2.97 3.29 1cdrA2 PRO 7 HA 0.09 0.12 0.48 -0.51 4.44 4.62 1cdrA2 PRO 7 HB2 0.05 0.04 0.06 -0.04 2.28 2.38 1cdrA2 PRO 7 HB3 0.03 0.02 0.12 -0.04 2.02 2.16 1cdrA2 PRO 7 HG2 0.04 0.04 0.03 -0.04 2.03 2.09 1cdrA2 PRO 7 HG3 0.02 0.03 0.07 -0.04 2.03 2.12 1cdrA2 PRO 7 HD2 0.04 0.10 0.19 -0.04 3.68 3.97 1cdrA2 PRO 7 HD3 0.03 0.09 0.16 -0.04 3.65 3.88 1cdrA2 ASN 8 H 0.08 -0.02 -0.35 -0.55 8.53 7.70 1cdrA2 ASN 8 HA 0.11 0.22 0.78 -0.75 4.76 5.12 1cdrA2 ASN 8 HB2 0.04 0.05 -0.08 -0.04 2.88 2.85 1cdrA2 ASN 8 HB3 0.05 -0.00 -0.01 -0.04 2.79 2.78 1cdrA2 ASN 8 HD21 0.03 0.03 -0.02 -0.04 7.03 7.02 1cdrA2 ASN 8 HD22 0.03 -0.01 -0.00 -0.04 7.74 7.72 1cdrA2 PRO 9 HA -0.40 0.26 0.50 -0.51 4.44 4.29 1cdrA2 PRO 9 HB2 -0.21 -0.04 0.15 -0.04 2.28 2.13 1cdrA2 PRO 9 HB3 -0.22 0.06 0.07 -0.04 2.02 1.88 1cdrA2 PRO 9 HG2 0.00 -0.01 0.11 -0.04 2.03 2.10 1cdrA2 PRO 9 HG3 0.11 0.06 0.09 -0.04 2.03 2.25 1cdrA2 PRO 9 HD2 0.05 0.04 0.13 -0.04 3.68 3.86 1cdrA2 PRO 9 HD3 0.15 0.22 0.22 -0.04 3.65 4.20 1cdrA2 THR 10 H -0.08 0.47 0.27 -0.55 8.28 8.39 1cdrA2 THR 10 HA -0.07 0.21 0.90 -0.75 4.39 4.67 1cdrA2 THR 10 HB -0.02 0.05 -0.15 -0.04 4.32 4.16 1cdrA2 THR 10 HG23 -0.00 0.01 -0.02 -0.04 1.22 1.16 1cdrA2 ALA 11 H -0.06 0.23 0.08 -0.55 8.40 8.11 1cdrA2 ALA 11 HA -0.08 0.16 0.89 -0.75 4.34 4.57 1cdrA2 ALA 11 HB3 -0.07 -0.01 0.12 -0.04 1.41 1.41 1cdrA2 ASP 12 H -0.05 0.05 -0.23 -0.55 8.40 7.62 1cdrA2 ASP 12 HA -0.07 0.17 0.37 -0.75 4.63 4.35 1cdrA2 ASP 12 HB2 -0.03 0.02 0.14 -0.04 2.71 2.80 1cdrA2 ASP 12 HB3 -0.04 0.15 -0.01 -0.04 2.70 2.77 1cdrA2 CYS 13 H -0.05 0.04 -0.02 -0.55 8.50 7.91 1cdrA2 CYS 13 HA 0.00 0.02 0.40 -0.75 4.58 4.25 1cdrA2 CYS 13 HB2 0.02 -0.04 0.12 -0.04 2.97 3.03 1cdrA2 CYS 13 HB3 0.03 0.01 0.04 -0.04 2.97 3.00 1cdrA2 LYS 14 H 0.03 0.13 0.11 -0.55 8.42 8.14 1cdrA2 LYS 14 HA 0.01 0.20 0.81 -0.75 4.32 4.58 1cdrA2 LYS 14 HB2 0.04 -0.03 0.18 -0.04 1.87 2.01 1cdrA2 LYS 14 HB3 -0.01 0.10 -0.04 -0.04 1.79 1.80 1cdrA2 LYS 14 HG2 0.02 -0.02 0.09 -0.04 1.46 1.51 1cdrA2 LYS 14 HG3 0.04 -0.01 0.08 -0.04 1.46 1.52 1cdrA2 LYS 14 HD2 0.00 0.04 0.03 -0.04 1.69 1.72 1cdrA2 LYS 14 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 1cdrA2 LYS 14 HE2 0.03 -0.01 0.10 -0.04 2.99 3.06 1cdrA2 LYS 14 HE3 0.01 0.01 0.03 -0.04 2.99 3.01 1cdrA2 THR 15 H 0.26 0.19 -0.30 -0.55 8.28 7.89 1cdrA2 THR 15 HA 0.10 0.17 0.93 -0.75 4.39 4.84 1cdrA2 THR 15 HB 0.06 0.01 -0.02 -0.04 4.32 4.32 1cdrA2 THR 15 HG23 0.10 -0.04 0.05 -0.04 1.22 1.28 1cdrA2 ALA 16 H 0.07 0.13 -0.02 -0.55 8.40 8.04 1cdrA2 ALA 16 HA -0.35 0.11 0.38 -0.75 4.34 3.72 1cdrA2 ALA 16 HB3 -0.21 -0.01 -0.03 -0.04 1.41 1.11 1cdrA2 VAL 17 H -0.16 0.12 0.21 -0.55 8.24 7.86 1cdrA2 VAL 17 HA -0.05 -0.02 0.41 -0.75 4.13 3.72 1cdrA2 VAL 17 HB -0.03 0.27 0.04 -0.04 2.12 2.36 1cdrA2 VAL 17 HG13 -0.05 0.04 -0.04 -0.04 0.97 0.88 1cdrA2 VAL 17 HG23 -0.04 0.03 -0.08 -0.04 0.95 0.82 1cdrA2 ASN 18 H -0.04 0.14 0.10 -0.55 8.53 8.18 1cdrA2 ASN 18 HA -0.03 -0.05 0.38 -0.75 4.76 4.30 1cdrA2 ASN 18 HB2 -0.02 0.01 0.12 -0.04 2.88 2.94 1cdrA2 ASN 18 HB3 -0.01 0.02 -0.12 -0.04 2.79 2.63 1cdrA2 ASN 18 HD21 -0.02 0.00 0.03 -0.04 7.03 7.00 1cdrA2 ASN 18 HD22 -0.02 0.00 0.03 -0.04 7.74 7.71 1cdrA2 CYS 19 H -0.03 0.26 0.21 -0.55 8.50 8.39 1cdrA2 CYS 19 HA -0.18 0.01 0.32 -0.75 4.58 3.98 1cdrA2 CYS 19 HB2 0.04 -0.04 0.14 -0.04 2.97 3.07 1cdrA2 CYS 19 HB3 -0.13 0.04 -0.06 -0.04 2.97 2.78 1cdrA2 SER 20 H 0.06 0.04 -0.11 -0.55 8.46 7.91 1cdrA2 SER 20 HA 0.08 -0.10 0.29 -0.75 4.49 4.01 1cdrA2 SER 20 HB2 0.01 0.08 -0.59 -0.04 3.95 3.41 1cdrA2 SER 20 HB3 0.02 0.11 0.04 -0.04 3.93 4.06 1cdrA2 SER 21 H 0.09 0.03 0.09 -0.55 8.46 8.13 1cdrA2 SER 21 HA 0.08 -0.03 0.31 -0.75 4.49 4.10 1cdrA2 SER 21 HB2 0.44 0.14 0.36 -0.04 3.95 4.86 1cdrA2 SER 21 HB3 0.14 -0.07 0.12 -0.04 3.93 4.08 1cdrA2 ASP 22 H 0.04 -0.02 -0.01 -0.55 8.40 7.86 1cdrA2 ASP 22 HA -0.12 -0.05 0.29 -0.75 4.63 3.99 1cdrA2 ASP 22 HB2 -0.36 0.35 0.00 -0.04 2.71 2.66 1cdrA2 ASP 22 HB3 -0.37 -0.06 0.09 -0.04 2.70 2.32 1cdrA2 PHE 23 H 0.03 0.12 -0.10 -0.55 8.34 7.84 1cdrA2 PHE 23 HA -0.03 0.04 0.37 -0.75 4.62 4.24 1cdrA2 PHE 23 HB2 -0.01 -0.11 -0.30 -0.04 3.15 2.69 1cdrA2 PHE 23 HB3 0.01 -0.07 -0.16 -0.04 3.06 2.80 1cdrA2 PHE 23 HD2 -0.04 -0.20 -0.88 -0.04 7.28 6.12 1cdrA2 PHE 23 HE2 -0.16 0.03 -0.01 -0.04 7.38 7.20 1cdrA2 PHE 23 HZ -0.15 -0.08 0.01 -0.04 7.32 7.06 1cdrA2 ASP 24 H 0.11 0.17 0.07 -0.55 8.40 8.21 1cdrA2 ASP 24 HA 0.10 0.23 0.80 -0.75 4.63 5.01 1cdrA2 ASP 24 HB2 0.03 -0.04 -0.16 -0.04 2.71 2.50 1cdrA2 ASP 24 HB3 0.07 -0.09 0.09 -0.04 2.70 2.73 1cdrA2 ALA 25 H 0.21 0.16 0.09 -0.55 8.40 8.32 1cdrA2 ALA 25 HA 0.19 0.28 0.80 -0.75 4.34 4.86 1cdrA2 ALA 25 HB3 0.27 -0.07 -0.23 -0.04 1.41 1.33 1cdrA2 CYS 26 H 0.16 0.39 0.26 -0.55 8.50 8.76 1cdrA2 CYS 26 HA 0.17 0.01 0.47 -0.75 4.58 4.48 1cdrA2 CYS 26 HB2 0.14 0.11 0.18 -0.04 2.97 3.35 1cdrA2 CYS 26 HB3 0.16 -0.06 0.03 -0.04 2.97 3.06 1cdrA2 LEU 27 H 0.19 0.27 0.31 -0.55 8.37 8.59 1cdrA2 LEU 27 HA 0.11 0.18 0.89 -0.75 4.35 4.78 1cdrA2 LEU 27 HB2 0.29 0.01 -0.16 -0.04 1.64 1.74 1cdrA2 LEU 27 HB3 0.33 0.29 0.09 -0.04 1.64 2.31 1cdrA2 LEU 27 HG -0.01 -0.05 -0.37 -0.04 1.64 1.17 1cdrA2 LEU 27 HD13 -0.44 -0.03 -0.16 -0.04 0.93 0.26 1cdrA2 LEU 27 HD23 -0.20 0.01 -0.14 -0.04 0.89 0.52 1cdrA2 ILE 28 H 0.10 0.43 0.12 -0.55 8.25 8.35 1cdrA2 ILE 28 HA 0.09 0.30 0.93 -0.75 4.18 4.75 1cdrA2 ILE 28 HB 0.05 -0.08 -0.06 -0.04 1.89 1.76 1cdrA2 ILE 28 HG12 -0.02 0.02 -0.26 -0.04 1.49 1.19 1cdrA2 ILE 28 HG13 -0.01 0.04 -0.10 -0.04 1.21 1.10 1cdrA2 ILE 28 HG23 0.08 0.00 0.14 -0.04 0.93 1.11 1cdrA2 ILE 28 HD13 -0.14 -0.05 -0.06 -0.04 0.88 0.59 1cdrA2 THR 29 H 0.13 0.52 0.15 -0.55 8.28 8.53 1cdrA2 THR 29 HA 0.04 0.48 1.13 -0.75 4.39 5.30 1cdrA2 THR 29 HB 0.12 0.05 0.09 -0.04 4.32 4.55 1cdrA2 THR 29 HG23 0.08 0.02 -0.38 -0.04 1.22 0.90 1cdrA2 LYS 30 H 0.02 0.50 0.23 -0.55 8.42 8.62 1cdrA2 LYS 30 HA -0.03 0.26 0.87 -0.75 4.32 4.67 1cdrA2 LYS 30 HB2 -0.03 0.00 -0.04 -0.04 1.87 1.76 1cdrA2 LYS 30 HB3 -0.02 -0.00 0.09 -0.04 1.79 1.82 1cdrA2 LYS 30 HG2 -0.05 -0.16 -0.18 -0.04 1.46 1.03 1cdrA2 LYS 30 HG3 -0.07 -0.00 -0.16 -0.04 1.46 1.19 1cdrA2 LYS 30 HD2 -0.06 0.03 -0.10 -0.04 1.69 1.52 1cdrA2 LYS 30 HD3 -0.05 0.05 -0.07 -0.04 1.68 1.57 1cdrA2 LYS 30 HE2 -0.03 -0.18 -0.08 -0.04 2.99 2.66 1cdrA2 LYS 30 HE3 -0.04 0.04 -0.12 -0.04 2.99 2.83 1cdrA2 ALA 31 H -0.03 0.40 0.05 -0.55 8.40 8.27 1cdrA2 ALA 31 HA 0.03 0.16 0.84 -0.75 4.34 4.61 1cdrA2 ALA 31 HB3 0.08 0.07 0.12 -0.04 1.41 1.63 1cdrA2 GLY 32 H -0.01 0.14 -0.46 -0.55 8.43 7.55 1cdrA2 GLY 32 HA2 -0.02 -0.01 0.23 -0.51 4.01 3.70 1cdrA2 GLY 32 HA3 -0.00 0.07 0.31 -0.51 4.01 3.88 1cdrA2 LEU 33 H -0.04 -0.19 -0.42 -0.55 8.37 7.17 1cdrA2 LEU 33 HA -0.03 0.06 0.42 -0.75 4.35 4.05 1cdrA2 LEU 33 HB2 -0.01 0.25 -0.27 -0.04 1.64 1.56 1cdrA2 LEU 33 HB3 -0.03 -0.03 -0.10 -0.04 1.64 1.44 1cdrA2 LEU 33 HG -0.03 -0.05 0.05 -0.04 1.64 1.58 1cdrA2 LEU 33 HD13 -0.01 -0.00 0.11 -0.04 0.93 0.98 1cdrA2 LEU 33 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.82 1cdrA2 GLN 34 H -0.10 -0.01 -0.03 -0.55 8.47 7.79 1cdrA2 GLN 34 HA -0.13 0.04 0.48 -0.75 4.36 3.99 1cdrA2 GLN 34 HB2 -0.31 0.09 -0.23 -0.04 2.15 1.66 1cdrA2 GLN 34 HB3 -0.13 0.14 -0.05 -0.04 2.02 1.94 1cdrA2 GLN 34 HG2 -0.17 -0.20 0.01 -0.04 2.40 2.00 1cdrA2 GLN 34 HG3 -0.32 0.05 -0.04 -0.04 2.39 2.04 1cdrA2 GLN 34 HE21 0.03 0.01 -0.03 -0.04 6.97 6.93 1cdrA2 GLN 34 HE22 0.00 0.00 -0.04 -0.04 7.69 7.62 1cdrA2 VAL 35 H -0.15 0.06 -0.14 -0.55 8.24 7.46 1cdrA2 VAL 35 HA -0.11 0.00 0.45 -0.75 4.13 3.72 1cdrA2 VAL 35 HB -0.09 0.20 0.21 -0.04 2.12 2.41 1cdrA2 VAL 35 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.75 1cdrA2 VAL 35 HG23 -0.08 -0.03 -0.01 -0.04 0.95 0.79 1cdrA2 TYR 36 H 0.05 -0.00 0.02 -0.55 8.29 7.81 1cdrA2 TYR 36 HA 0.03 0.25 0.91 -0.75 4.56 5.00 1cdrA2 TYR 36 HB2 0.00 0.06 0.28 -0.04 3.06 3.35 1cdrA2 TYR 36 HB3 0.05 -0.03 0.08 -0.04 2.98 3.05 1cdrA2 TYR 36 HD2 0.02 0.02 -0.12 -0.04 7.15 7.03 1cdrA2 TYR 36 HE2 0.02 -0.02 -0.13 -0.04 6.85 6.68 1cdrA2 ASN 37 H 0.11 0.23 0.05 -0.55 8.53 8.37 1cdrA2 ASN 37 HA 0.14 0.11 0.82 -0.75 4.76 5.07 1cdrA2 ASN 37 HB2 0.12 0.09 0.21 -0.04 2.88 3.26 1cdrA2 ASN 37 HB3 0.18 -0.01 0.13 -0.04 2.79 3.05 1cdrA2 ASN 37 HD21 0.01 0.14 0.03 -0.04 7.03 7.17 1cdrA2 ASN 37 HD22 -0.05 -0.13 -0.14 -0.04 7.74 7.37 1cdrA2 LYS 38 H 0.18 0.56 0.42 -0.55 8.42 9.03 1cdrA2 LYS 38 HA 0.10 0.03 0.56 -0.75 4.32 4.25 1cdrA2 LYS 38 HB2 0.21 0.08 -0.47 -0.04 1.87 1.65 1cdrA2 LYS 38 HB3 0.34 -0.01 -0.16 -0.04 1.79 1.92 1cdrA2 LYS 38 HG2 0.02 -0.16 0.11 -0.04 1.46 1.39 1cdrA2 LYS 38 HG3 0.08 0.03 -0.03 -0.04 1.46 1.50 1cdrA2 LYS 38 HD2 0.18 0.02 -0.07 -0.04 1.69 1.78 1cdrA2 LYS 38 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.63 1cdrA2 LYS 38 HE2 0.11 0.03 -0.04 -0.04 2.99 3.05 1cdrA2 LYS 38 HE3 0.18 -0.02 -0.10 -0.04 2.99 3.01 1cdrA2 CYS 39 H -0.06 0.14 0.09 -0.55 8.50 8.12 1cdrA2 CYS 39 HA 0.13 -0.06 0.52 -0.75 4.58 4.41 1cdrA2 CYS 39 HB2 -0.93 0.08 0.08 -0.04 2.97 2.16 1cdrA2 CYS 39 HB3 -0.22 -0.03 -0.05 -0.04 2.97 2.62 1cdrA2 TRP 40 H 0.38 0.38 0.21 -0.55 7.97 8.40 1cdrA2 TRP 40 HA 0.25 0.14 0.74 -0.75 4.62 5.00 1cdrA2 TRP 40 HB2 0.10 0.04 -0.31 -0.04 3.23 3.01 1cdrA2 TRP 40 HB3 0.08 0.09 -0.13 -0.04 3.23 3.23 1cdrA2 TRP 40 HD1 0.03 0.17 -0.09 -0.04 7.22 7.28 1cdrA2 TRP 40 HE1 0.07 0.02 -0.06 -0.04 10.20 10.19 1cdrA2 TRP 40 HE3 0.05 0.06 -0.19 -0.04 7.59 7.47 1cdrA2 TRP 40 HZ2 -0.05 0.06 -0.06 -0.04 7.44 7.36 1cdrA2 TRP 40 HZ3 -0.05 0.05 -0.08 -0.04 7.13 7.00 1cdrA2 TRP 40 HH2 -0.07 -0.02 0.01 -0.04 7.19 7.06 1cdrA2 LYS 41 H 0.05 0.15 0.10 -0.55 8.42 8.17 1cdrA2 LYS 41 HA 0.10 0.00 0.71 -0.75 4.32 4.37 1cdrA2 LYS 41 HB2 -0.22 -0.08 0.07 -0.04 1.87 1.60 1cdrA2 LYS 41 HB3 -0.13 -0.09 0.11 -0.04 1.79 1.64 1cdrA2 LYS 41 HG2 -0.30 -0.03 -0.13 -0.04 1.46 0.96 1cdrA2 LYS 41 HG3 -0.48 0.10 -0.00 -0.04 1.46 1.04 1cdrA2 LYS 41 HD2 -0.55 0.11 -0.02 -0.04 1.69 1.19 1cdrA2 LYS 41 HD3 -0.56 -0.08 -0.01 -0.04 1.68 0.99 1cdrA2 LYS 41 HE2 -0.24 -0.11 -0.16 -0.04 2.99 2.44 1cdrA2 LYS 41 HE3 -0.37 0.12 -0.12 -0.04 2.99 2.58 1cdrA2 PHE 42 H 0.21 0.15 0.11 -0.55 8.34 8.26 1cdrA2 PHE 42 HA 0.10 0.20 0.52 -0.75 4.62 4.69 1cdrA2 PHE 42 HB2 0.04 0.08 0.06 -0.04 3.15 3.29 1cdrA2 PHE 42 HB3 0.03 -0.01 0.02 -0.04 3.06 3.06 1cdrA2 PHE 42 HD2 0.03 -0.00 -0.11 -0.04 7.28 7.17 1cdrA2 PHE 42 HE2 -0.00 0.01 -0.01 -0.04 7.38 7.33 1cdrA2 PHE 42 HZ -0.01 0.01 0.02 -0.04 7.32 7.30 1cdrA2 GLU 43 H 0.15 -0.01 -0.10 -0.55 8.60 8.09 1cdrA2 GLU 43 HA 0.19 0.20 0.52 -0.75 4.29 4.44 1cdrA2 GLU 43 HB2 0.11 0.00 0.06 -0.04 2.09 2.23 1cdrA2 GLU 43 HB3 0.09 -0.02 0.01 -0.04 1.99 2.03 1cdrA2 GLU 43 HG2 0.13 0.02 -0.03 -0.04 2.34 2.43 1cdrA2 GLU 43 HG3 0.22 0.01 -0.08 -0.04 2.34 2.45 1cdrA2 HIS 44 H 0.20 -0.01 -0.32 -0.55 8.41 7.74 1cdrA2 HIS 44 HA 0.11 0.15 0.60 -0.75 4.63 4.73 1cdrA2 HIS 44 HB2 0.36 -0.05 0.04 -0.04 3.26 3.58 1cdrA2 HIS 44 HB3 0.49 0.03 0.12 -0.04 3.20 3.80 1cdrA2 HIS 44 HD2 0.05 -0.06 -0.52 -0.04 6.97 6.39 1cdrA2 HIS 44 HE1 -0.08 0.05 -0.01 -0.04 7.75 7.66 1cdrA2 CYS 45 H 0.07 0.16 -1.06 -0.55 8.50 7.13 1cdrA2 CYS 45 HA -0.44 0.10 0.71 -0.75 4.58 4.20 1cdrA2 CYS 45 HB2 -0.08 0.26 0.16 -0.04 2.97 3.26 1cdrA2 CYS 45 HB3 -0.32 0.01 0.24 -0.04 2.97 2.87 1cdrA2 ASN 46 H -0.37 0.14 -0.21 -0.55 8.53 7.54 1cdrA2 ASN 46 HA -0.05 0.30 0.83 -0.75 4.76 5.09 1cdrA2 ASN 46 HB2 -0.02 -0.08 0.08 -0.04 2.88 2.82 1cdrA2 ASN 46 HB3 -0.01 0.16 -0.04 -0.04 2.79 2.86 1cdrA2 ASN 46 HD21 -0.00 0.08 -0.44 -0.04 7.03 6.63 1cdrA2 ASN 46 HD22 0.04 0.04 0.08 -0.04 7.74 7.86 1cdrA2 PHE 47 H 0.12 0.23 0.09 -0.55 8.34 8.23 1cdrA2 PHE 47 HA -0.20 0.16 0.68 -0.75 4.62 4.50 1cdrA2 PHE 47 HB2 0.07 0.00 0.17 -0.04 3.15 3.36 1cdrA2 PHE 47 HB3 -0.00 0.03 0.28 -0.04 3.06 3.32 1cdrA2 PHE 47 HD2 0.12 -0.01 0.06 -0.04 7.28 7.41 1cdrA2 PHE 47 HE2 0.04 -0.00 0.03 -0.04 7.38 7.41 1cdrA2 PHE 47 HZ 0.03 -0.02 0.03 -0.04 7.32 7.32 1cdrA2 ASN 48 H -0.27 0.14 -0.34 -0.55 8.53 7.52 1cdrA2 ASN 48 HA -0.04 0.15 0.36 -0.75 4.76 4.47 1cdrA2 ASN 48 HB2 0.04 0.27 -0.01 -0.04 2.88 3.14 1cdrA2 ASN 48 HB3 -0.02 -0.09 -0.21 -0.04 2.79 2.43 1cdrA2 ASN 48 HD21 -0.01 0.02 -0.06 -0.04 7.03 6.93 1cdrA2 ASN 48 HD22 -0.01 -0.02 -0.09 -0.04 7.74 7.58 1cdrA2 ASP 49 H -0.15 0.02 0.02 -0.55 8.40 7.74 1cdrA2 ASP 49 HA -0.05 0.19 0.61 -0.75 4.63 4.63 1cdrA2 ASP 49 HB2 -0.04 -0.10 0.14 -0.04 2.71 2.66 1cdrA2 ASP 49 HB3 0.15 0.08 0.14 -0.04 2.70 3.03 1cdrA2 VAL 50 H -0.35 0.09 0.15 -0.55 8.24 7.58 1cdrA2 VAL 50 HA -0.11 0.16 0.65 -0.75 4.13 4.08 1cdrA2 VAL 50 HB -0.76 0.03 0.11 -0.04 2.12 1.46 1cdrA2 VAL 50 HG13 -0.86 0.01 -0.10 -0.04 0.97 -0.03 1cdrA2 VAL 50 HG23 -1.29 0.00 0.10 -0.04 0.95 -0.28 1cdrA2 THR 51 H -0.36 0.01 -0.13 -0.55 8.28 7.25 1cdrA2 THR 51 HA -0.21 0.07 0.17 -0.75 4.39 3.66 1cdrA2 THR 51 HB -0.13 0.13 -0.06 -0.04 4.32 4.22 1cdrA2 THR 51 HG23 -0.34 -0.01 -0.06 -0.04 1.22 0.77 1cdrA2 THR 52 H -0.08 -0.05 -1.14 -0.55 8.28 6.47 1cdrA2 THR 52 HA -0.03 0.20 0.80 -0.75 4.39 4.61 1cdrA2 THR 52 HB -0.02 0.07 0.12 -0.04 4.32 4.45 1cdrA2 THR 52 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.06 1cdrA2 ARG 53 H 0.08 0.31 0.03 -0.55 8.46 8.33 1cdrA2 ARG 53 HA 0.06 0.04 0.43 -0.75 4.34 4.11 1cdrA2 ARG 53 HB2 0.55 0.04 0.31 -0.04 1.90 2.76 1cdrA2 ARG 53 HB3 0.39 0.01 0.00 -0.04 1.80 2.16 1cdrA2 ARG 53 HG2 -0.06 -0.04 0.07 -0.04 1.67 1.60 1cdrA2 ARG 53 HG3 0.02 -0.00 0.10 -0.04 1.67 1.75 1cdrA2 ARG 53 HD2 0.08 -0.07 0.14 -0.04 3.22 3.33 1cdrA2 ARG 53 HD3 0.29 0.09 0.15 -0.04 3.22 3.71 1cdrA2 LEU 54 H 0.03 0.41 -0.24 -0.55 8.37 8.03 1cdrA2 LEU 54 HA -0.03 0.11 0.46 -0.75 4.35 4.14 1cdrA2 LEU 54 HB2 -0.13 -0.03 -0.14 -0.04 1.64 1.31 1cdrA2 LEU 54 HB3 -0.22 -0.00 -0.04 -0.04 1.64 1.34 1cdrA2 LEU 54 HG -0.00 -0.02 -0.01 -0.04 1.64 1.56 1cdrA2 LEU 54 HD13 -0.33 -0.02 -0.16 -0.04 0.93 0.37 1cdrA2 LEU 54 HD23 -0.19 0.01 -0.09 -0.04 0.89 0.58 1cdrA2 ARG 55 H -0.02 0.08 -0.85 -0.55 8.46 7.13 1cdrA2 ARG 55 HA -0.01 0.03 0.30 -0.75 4.34 3.91 1cdrA2 ARG 55 HB2 -0.00 0.19 0.26 -0.04 1.90 2.30 1cdrA2 ARG 55 HB3 -0.00 -0.12 0.17 -0.04 1.80 1.81 1cdrA2 ARG 55 HG2 0.00 0.20 -0.21 -0.04 1.67 1.62 1cdrA2 ARG 55 HG3 -0.00 0.07 -0.49 -0.04 1.67 1.21 1cdrA2 ARG 55 HD2 0.00 -0.04 -0.04 -0.04 3.22 3.11 1cdrA2 ARG 55 HD3 0.00 -0.06 0.00 -0.04 3.22 3.12 1cdrA2 GLU 56 H -0.05 0.16 -0.21 -0.55 8.60 7.96 1cdrA2 GLU 56 HA -0.00 0.17 0.77 -0.75 4.29 4.47 1cdrA2 GLU 56 HB2 -0.04 -0.02 -0.26 -0.04 2.09 1.73 1cdrA2 GLU 56 HB3 -0.01 -0.15 -0.07 -0.04 1.99 1.72 1cdrA2 GLU 56 HG2 0.04 -0.04 -0.05 -0.04 2.34 2.25 1cdrA2 GLU 56 HG3 0.02 0.08 0.01 -0.04 2.34 2.41 1cdrA2 ASN 57 H -0.00 0.07 0.03 -0.55 8.53 8.08 1cdrA2 ASN 57 HA -0.04 0.18 0.79 -0.75 4.76 4.94 1cdrA2 ASN 57 HB2 0.02 0.05 -0.19 -0.04 2.88 2.71 1cdrA2 ASN 57 HB3 0.04 -0.07 0.07 -0.04 2.79 2.78 1cdrA2 ASN 57 HD21 0.02 0.18 0.12 -0.04 7.03 7.31 1cdrA2 ASN 57 HD22 0.10 -0.04 0.01 -0.04 7.74 7.77 1cdrA2 GLU 58 H 0.03 0.09 0.12 -0.55 8.60 8.29 1cdrA2 GLU 58 HA 0.08 0.06 0.51 -0.75 4.29 4.18 1cdrA2 GLU 58 HB2 0.03 -0.02 0.20 -0.04 2.09 2.26 1cdrA2 GLU 58 HB3 0.04 0.04 0.05 -0.04 1.99 2.07 1cdrA2 GLU 58 HG2 0.07 0.01 0.02 -0.04 2.34 2.40 1cdrA2 GLU 58 HG3 0.05 -0.01 0.02 -0.04 2.34 2.36 1cdrA2 LEU 59 H 0.03 0.26 0.15 -0.55 8.37 8.26 1cdrA2 LEU 59 HA 0.03 0.06 0.42 -0.75 4.35 4.10 1cdrA2 LEU 59 HB2 0.01 -0.03 -0.34 -0.04 1.64 1.24 1cdrA2 LEU 59 HB3 0.03 0.17 -0.17 -0.04 1.64 1.63 1cdrA2 LEU 59 HG -0.12 0.16 -0.50 -0.04 1.64 1.14 1cdrA2 LEU 59 HD13 -0.22 -0.02 -0.33 -0.04 0.93 0.32 1cdrA2 LEU 59 HD23 -0.08 -0.04 -0.46 -0.04 0.89 0.28 1cdrA2 THR 60 H 0.02 0.44 0.22 -0.55 8.28 8.41 1cdrA2 THR 60 HA 0.06 0.10 0.71 -0.75 4.39 4.50 1cdrA2 THR 60 HB -0.02 0.02 0.01 -0.04 4.32 4.29 1cdrA2 THR 60 HG23 0.03 0.01 0.03 -0.04 1.22 1.25 1cdrA2 TYR 61 H -0.07 0.18 0.18 -0.55 8.29 8.04 1cdrA2 TYR 61 HA -0.09 0.20 0.88 -0.75 4.56 4.79 1cdrA2 TYR 61 HB2 -0.33 -0.01 -0.10 -0.04 3.06 2.57 1cdrA2 TYR 61 HB3 -0.30 0.02 -0.14 -0.04 2.98 2.52 1cdrA2 TYR 61 HD2 -0.29 0.03 -0.11 -0.04 7.15 6.74 1cdrA2 TYR 61 HE2 -0.06 0.15 -0.13 -0.04 6.85 6.77 1cdrA2 TYR 62 H 0.06 0.30 0.07 -0.55 8.29 8.16 1cdrA2 TYR 62 HA -0.26 0.16 0.94 -0.75 4.56 4.66 1cdrA2 TYR 62 HB2 -0.14 0.02 -0.12 -0.04 3.06 2.77 1cdrA2 TYR 62 HB3 -0.08 -0.08 0.13 -0.04 2.98 2.91 1cdrA2 TYR 62 HD2 -0.08 -0.08 -0.17 -0.04 7.15 6.78 1cdrA2 TYR 62 HE2 -0.01 -0.07 -0.01 -0.04 6.85 6.71 1cdrA2 CYS 63 H -0.44 0.15 0.11 -0.55 8.50 7.78 1cdrA2 CYS 63 HA 0.03 0.42 0.78 -0.75 4.58 5.06 1cdrA2 CYS 63 HB2 -0.27 -0.03 0.12 -0.04 2.97 2.75 1cdrA2 CYS 63 HB3 -0.01 -0.03 -0.05 -0.04 2.97 2.84 1cdrA2 CYS 64 H 0.12 0.45 0.19 -0.55 8.50 8.71 1cdrA2 CYS 64 HA 0.13 0.20 0.80 -0.75 4.58 4.96 1cdrA2 CYS 64 HB2 0.22 0.04 -0.24 -0.04 2.97 2.94 1cdrA2 CYS 64 HB3 0.17 -0.12 -0.03 -0.04 2.97 2.95 1cdrA2 LYS 65 H 0.13 0.19 0.10 -0.55 8.42 8.29 1cdrA2 LYS 65 HA 0.11 0.23 0.93 -0.75 4.32 4.84 1cdrA2 LYS 65 HB2 0.07 -0.02 0.11 -0.04 1.87 1.99 1cdrA2 LYS 65 HB3 0.05 0.02 0.25 -0.04 1.79 2.06 1cdrA2 LYS 65 HG2 0.07 0.13 0.11 -0.04 1.46 1.73 1cdrA2 LYS 65 HG3 0.16 -0.04 -0.29 -0.04 1.46 1.25 1cdrA2 LYS 65 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.65 1cdrA2 LYS 65 HD3 -0.04 -0.00 0.04 -0.04 1.68 1.63 1cdrA2 LYS 65 HE2 0.05 0.02 -0.01 -0.04 2.99 3.01 1cdrA2 LYS 65 HE3 -0.46 0.00 -0.01 -0.04 2.99 2.48 1cdrA2 LYS 66 H 0.12 0.02 -0.17 -0.55 8.42 7.83 1cdrA2 LYS 66 HA 0.06 0.25 0.89 -0.75 4.32 4.78 1cdrA2 LYS 66 HB2 0.13 -0.03 -0.15 -0.04 1.87 1.78 1cdrA2 LYS 66 HB3 0.08 0.06 -0.01 -0.04 1.79 1.88 1cdrA2 LYS 66 HG2 0.07 0.12 -0.18 -0.04 1.46 1.43 1cdrA2 LYS 66 HG3 0.11 -0.19 -0.16 -0.04 1.46 1.18 1cdrA2 LYS 66 HD2 0.12 -0.00 -0.04 -0.04 1.69 1.72 1cdrA2 LYS 66 HD3 0.10 0.06 -0.05 -0.04 1.68 1.74 1cdrA2 LYS 66 HE2 0.07 -0.01 -0.04 -0.04 2.99 2.96 1cdrA2 LYS 66 HE3 0.07 0.02 -0.02 -0.04 2.99 3.02 1cdrA2 ASP 67 H 0.05 0.17 0.06 -0.55 8.40 8.13 1cdrA2 ASP 67 HA 0.02 0.01 0.53 -0.75 4.63 4.43 1cdrA2 ASP 67 HB2 -0.01 -0.02 0.04 -0.04 2.71 2.67 1cdrA2 ASP 67 HB3 0.01 0.04 0.12 -0.04 2.70 2.83 1cdrA2 LEU 68 H 0.02 0.57 0.10 -0.55 8.37 8.51 1cdrA2 LEU 68 HA 0.00 -0.08 0.13 -0.75 4.35 3.65 1cdrA2 LEU 68 HB2 0.02 0.28 0.22 -0.04 1.64 2.12 1cdrA2 LEU 68 HB3 0.02 -0.01 -0.05 -0.04 1.64 1.56 1cdrA2 LEU 68 HG -0.09 -0.17 -0.73 -0.04 1.64 0.60 1cdrA2 LEU 68 HD13 -0.11 0.01 -0.14 -0.04 0.93 0.65 1cdrA2 LEU 68 HD23 -0.53 -0.00 -0.35 -0.04 0.89 -0.03 1cdrA2 CYS 69 H 0.20 0.10 -0.05 -0.55 8.50 8.20 1cdrA2 CYS 69 HA 0.45 0.24 0.53 -0.75 4.58 5.04 1cdrA2 CYS 69 HB2 0.19 -0.01 -0.09 -0.04 2.97 3.02 1cdrA2 CYS 69 HB3 0.19 -0.01 -0.07 -0.04 2.97 3.04 1cdrA2 ASN 70 H 0.24 0.00 -0.06 -0.55 8.53 8.16 1cdrA2 ASN 70 HA -0.07 0.06 0.43 -0.75 4.76 4.42 1cdrA2 ASN 70 HB2 0.09 0.02 -0.00 -0.04 2.88 2.95 1cdrA2 ASN 70 HB3 0.13 0.03 -0.17 -0.04 2.79 2.74 1cdrA2 ASN 70 HD21 0.16 0.36 0.14 -0.04 7.03 7.65 1cdrA2 ASN 70 HD22 0.18 -0.06 -0.01 -0.04 7.74 7.81 1cdrA2 PHE 71 H -0.75 0.38 -0.04 -0.55 8.34 7.38 1cdrA2 PHE 71 HA -0.27 0.22 0.71 -0.75 4.62 4.53 1cdrA2 PHE 71 HB2 -0.14 0.03 0.05 -0.04 3.15 3.05 1cdrA2 PHE 71 HB3 0.15 -0.01 -0.30 -0.04 3.06 2.86 1cdrA2 PHE 71 HD2 0.06 -0.05 -0.40 -0.04 7.28 6.86 1cdrA2 PHE 71 HE2 0.03 -0.05 -0.01 -0.04 7.38 7.31 1cdrA2 PHE 71 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 1cdrA2 ASN 72 H -0.22 0.03 -0.22 -0.55 8.53 7.57 1cdrA2 ASN 72 HA -0.15 -0.08 0.27 -0.75 4.76 4.04 1cdrA2 ASN 72 HB2 -0.03 0.31 0.27 -0.04 2.88 3.39 1cdrA2 ASN 72 HB3 -0.07 -0.02 0.12 -0.04 2.79 2.79 1cdrA2 ASN 72 HD21 -0.07 -0.03 -0.06 -0.04 7.03 6.82 1cdrA2 ASN 72 HD22 -0.07 -0.16 -0.35 -0.04 7.74 7.12 1cdrA2 GLU 73 H -0.42 -0.05 -0.02 -0.55 8.60 7.56 1cdrA2 GLU 73 HA -0.13 0.04 0.33 -0.75 4.29 3.77 1cdrA2 GLU 73 HB2 -0.02 0.18 -0.65 -0.04 2.09 1.55 1cdrA2 GLU 73 HB3 -0.05 -0.01 0.09 -0.04 1.99 1.98 1cdrA2 GLU 73 HG2 0.01 -0.05 0.18 -0.04 2.34 2.44 1cdrA2 GLU 73 HG3 0.17 0.06 0.08 -0.04 2.34 2.60 1cdrA2 GLN 74 H -0.26 -0.04 0.14 -0.55 8.47 7.77 1cdrA2 GLN 74 HA -0.25 0.24 0.66 -0.75 4.36 4.25 1cdrA2 GLN 74 HB2 -0.40 -0.02 -0.26 -0.04 2.15 1.44 1cdrA2 GLN 74 HB3 -0.40 0.01 -0.00 -0.04 2.02 1.58 1cdrA2 GLN 74 HG2 -0.44 -0.01 -0.01 -0.04 2.40 1.90 1cdrA2 GLN 74 HG3 -0.52 0.01 0.15 -0.04 2.39 1.99 1cdrA2 GLN 74 HE21 0.03 -0.06 -0.01 -0.04 6.97 6.90 1cdrA2 GLN 74 HE22 0.08 0.02 0.01 -0.04 7.69 7.75 1cdrA2 LEU 75 H -0.17 -0.10 0.11 -0.55 8.37 7.66 1cdrA2 LEU 75 HA -0.15 0.23 0.53 -0.75 4.35 4.20 1cdrA2 LEU 75 HB2 -0.15 -0.01 -0.32 -0.04 1.64 1.12 1cdrA2 LEU 75 HB3 -0.10 -0.05 -0.02 -0.04 1.64 1.44 1cdrA2 LEU 75 HG -0.09 0.06 0.11 -0.04 1.64 1.68 1cdrA2 LEU 75 HD13 -0.07 0.03 -0.06 -0.04 0.93 0.79 1cdrA2 LEU 75 HD23 -0.04 -0.03 0.04 -0.04 0.89 0.82 1cdrA2 GLU 76 H -0.11 -0.05 0.02 -0.55 8.60 7.92 1cdrA2 GLU 76 HA -0.06 0.02 0.40 -0.75 4.29 3.90 1cdrA2 GLU 76 HB2 -0.06 -0.10 0.07 -0.04 2.09 1.95 1cdrA2 GLU 76 HB3 -0.05 0.07 -0.06 -0.04 1.99 1.91 1cdrA2 GLU 76 HG2 -0.03 0.12 -0.03 -0.04 2.34 2.36 1cdrA2 GLU 76 HG3 -0.04 -0.04 0.03 -0.04 2.34 2.25 1cdrA2 ASN 77 H -0.04 0.09 0.08 -0.55 8.53 8.12 1cdrA2 ASN 77 HA -0.03 0.26 0.69 -0.75 4.76 4.92 1cdrA2 ASN 77 HB2 -0.02 -0.02 0.06 -0.04 2.88 2.86 1cdrA2 ASN 77 HB3 -0.02 0.01 0.04 -0.04 2.79 2.78 1cdrA2 ASN 77 HD21 -0.03 -0.01 -0.11 -0.04 7.03 6.83 1cdrA2 ASN 77 HD22 -0.02 -0.02 -0.05 -0.04 7.74 7.61