============================================================================= 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 10.568 -1.677 -4.644 -99.200 -91.000 PHE 23 1.000 -0.738 -8.891 -1.008 -99.200 -91.000 TYR 36 0.840 -0.820 5.705 0.910 -99.200 -91.000 TRP 40 1.040 -4.925 -3.543 -4.364 -99.200 -91.000 TRP6 40 1.020 -5.016 -2.048 -2.493 -99.200 -91.000 PHE 42 1.000 -6.191 -8.051 -13.371 -99.200 -91.000 HIS 44 0.900 -9.509 -7.533 -3.655 -99.200 -91.000 PHE 47 1.000 -11.183 6.124 -9.606 -99.200 -91.000 TYR 61 0.840 -6.832 1.694 -9.138 -99.200 -91.000 TYR 62 0.840 0.543 0.706 -13.797 -99.200 -91.000 PHE 71 1.000 10.103 2.071 -10.083 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cdqA4 LEU 1 HA 0.01 -0.11 0.10 -0.75 4.35 3.59 1cdqA4 LEU 1 HB2 0.04 0.02 -0.04 -0.04 1.64 1.61 1cdqA4 LEU 1 HB3 0.04 -0.06 -0.07 -0.04 1.64 1.51 1cdqA4 LEU 1 HG 0.03 -0.02 -0.30 -0.04 1.64 1.32 1cdqA4 LEU 1 HD13 0.05 -0.06 -0.19 -0.04 0.93 0.69 1cdqA4 LEU 1 HD23 0.05 0.03 -0.09 -0.04 0.89 0.85 1cdqA4 GLN 2 H -0.01 0.02 0.09 -0.55 8.47 8.02 1cdqA4 GLN 2 HA -0.05 0.08 0.71 -0.75 4.36 4.34 1cdqA4 GLN 2 HB2 -0.08 -0.10 -0.03 -0.04 2.15 1.90 1cdqA4 GLN 2 HB3 -0.13 0.03 -0.18 -0.04 2.02 1.70 1cdqA4 GLN 2 HG2 -0.04 0.06 -0.13 -0.04 2.40 2.25 1cdqA4 GLN 2 HG3 -0.04 0.01 -0.04 -0.04 2.39 2.27 1cdqA4 GLN 2 HE21 -0.05 -0.00 -0.08 -0.04 6.97 6.79 1cdqA4 GLN 2 HE22 -0.06 0.03 -0.09 -0.04 7.69 7.53 1cdqA4 CYS 3 H -0.11 0.62 0.27 -0.55 8.50 8.73 1cdqA4 CYS 3 HA -0.02 -0.06 0.74 -0.75 4.58 4.49 1cdqA4 CYS 3 HB2 -0.10 0.02 -0.00 -0.04 2.97 2.84 1cdqA4 CYS 3 HB3 0.00 0.10 -0.06 -0.04 2.97 2.97 1cdqA4 TYR 4 H 0.30 0.08 0.11 -0.55 8.29 8.22 1cdqA4 TYR 4 HA 0.00 0.16 0.45 -0.75 4.56 4.42 1cdqA4 TYR 4 HB2 0.06 0.04 0.00 -0.04 3.06 3.12 1cdqA4 TYR 4 HB3 0.03 -0.12 -0.09 -0.04 2.98 2.76 1cdqA4 TYR 4 HD2 0.04 -0.13 -0.17 -0.04 7.15 6.86 1cdqA4 TYR 4 HE2 -0.02 -0.01 -0.28 -0.04 6.85 6.50 1cdqA4 ASN 5 H 0.12 0.26 0.15 -0.55 8.53 8.51 1cdqA4 ASN 5 HA 0.07 0.23 0.78 -0.75 4.76 5.09 1cdqA4 ASN 5 HB2 -0.01 0.06 -0.17 -0.04 2.88 2.71 1cdqA4 ASN 5 HB3 0.01 -0.02 0.16 -0.04 2.79 2.90 1cdqA4 ASN 5 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.93 1cdqA4 ASN 5 HD22 0.01 0.01 -0.04 -0.04 7.74 7.67 1cdqA4 CYS 6 H 0.09 0.31 0.18 -0.55 8.50 8.53 1cdqA4 CYS 6 HA 0.05 0.19 0.95 -0.75 4.58 5.02 1cdqA4 CYS 6 HB2 0.06 0.00 0.20 -0.04 2.97 3.19 1cdqA4 CYS 6 HB3 0.04 0.06 0.13 -0.04 2.97 3.15 1cdqA4 PRO 7 HA 0.05 0.13 0.46 -0.51 4.44 4.57 1cdqA4 PRO 7 HB2 0.03 0.03 0.06 -0.04 2.28 2.36 1cdqA4 PRO 7 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 1cdqA4 PRO 7 HG2 0.03 0.02 0.03 -0.04 2.03 2.07 1cdqA4 PRO 7 HG3 0.03 0.05 0.09 -0.04 2.03 2.15 1cdqA4 PRO 7 HD2 0.03 0.03 0.25 -0.04 3.68 3.96 1cdqA4 PRO 7 HD3 0.04 0.23 0.31 -0.04 3.65 4.18 1cdqA4 ASN 8 H 0.04 0.02 -0.32 -0.55 8.53 7.73 1cdqA4 ASN 8 HA 0.05 0.26 0.78 -0.75 4.76 5.10 1cdqA4 ASN 8 HB2 0.01 -0.11 -0.10 -0.04 2.88 2.65 1cdqA4 ASN 8 HB3 0.01 0.07 -0.02 -0.04 2.79 2.81 1cdqA4 ASN 8 HD21 0.02 -0.05 -0.10 -0.04 7.03 6.86 1cdqA4 ASN 8 HD22 0.02 0.03 -0.12 -0.04 7.74 7.63 1cdqA4 PRO 9 HA -0.17 0.15 0.51 -0.51 4.44 4.42 1cdqA4 PRO 9 HB2 -0.23 -0.01 0.19 -0.04 2.28 2.18 1cdqA4 PRO 9 HB3 -0.19 0.07 0.09 -0.04 2.02 1.95 1cdqA4 PRO 9 HG2 -0.01 0.00 0.13 -0.04 2.03 2.11 1cdqA4 PRO 9 HG3 0.07 0.06 0.09 -0.04 2.03 2.22 1cdqA4 PRO 9 HD2 0.02 0.08 0.13 -0.04 3.68 3.87 1cdqA4 PRO 9 HD3 0.07 0.20 0.17 -0.04 3.65 4.05 1cdqA4 THR 10 H -0.06 0.31 0.21 -0.55 8.28 8.19 1cdqA4 THR 10 HA -0.06 0.27 0.85 -0.75 4.39 4.69 1cdqA4 THR 10 HB -0.02 0.06 -0.14 -0.04 4.32 4.18 1cdqA4 THR 10 HG23 -0.01 -0.02 -0.17 -0.04 1.22 0.98 1cdqA4 ALA 11 H -0.04 0.21 0.07 -0.55 8.40 8.09 1cdqA4 ALA 11 HA -0.06 0.16 0.87 -0.75 4.34 4.55 1cdqA4 ALA 11 HB3 -0.05 0.03 0.11 -0.04 1.41 1.46 1cdqA4 ASP 12 H -0.03 0.06 -0.25 -0.55 8.40 7.63 1cdqA4 ASP 12 HA -0.02 0.12 0.48 -0.75 4.63 4.46 1cdqA4 ASP 12 HB2 -0.01 -0.11 -0.18 -0.04 2.71 2.36 1cdqA4 ASP 12 HB3 -0.01 0.02 0.18 -0.04 2.70 2.85 1cdqA4 CYS 13 H -0.03 0.05 -0.00 -0.55 8.50 7.97 1cdqA4 CYS 13 HA 0.02 0.07 0.39 -0.75 4.58 4.30 1cdqA4 CYS 13 HB2 0.01 0.02 0.10 -0.04 2.97 3.06 1cdqA4 CYS 13 HB3 -0.03 0.03 -0.03 -0.04 2.97 2.90 1cdqA4 LYS 14 H 0.07 0.10 0.12 -0.55 8.42 8.16 1cdqA4 LYS 14 HA 0.13 0.14 0.55 -0.75 4.32 4.39 1cdqA4 LYS 14 HB2 0.03 0.03 -0.10 -0.04 1.87 1.79 1cdqA4 LYS 14 HB3 0.05 -0.01 0.20 -0.04 1.79 1.99 1cdqA4 LYS 14 HG2 0.00 0.11 0.13 -0.04 1.46 1.67 1cdqA4 LYS 14 HG3 0.00 0.03 -0.07 -0.04 1.46 1.39 1cdqA4 LYS 14 HD2 0.03 -0.03 0.07 -0.04 1.69 1.72 1cdqA4 LYS 14 HD3 0.05 -0.02 0.04 -0.04 1.68 1.70 1cdqA4 LYS 14 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1cdqA4 LYS 14 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 1cdqA4 THR 15 H 0.24 0.03 -0.04 -0.55 8.28 7.97 1cdqA4 THR 15 HA 0.05 0.27 0.91 -0.75 4.39 4.87 1cdqA4 THR 15 HB 0.06 -0.01 0.03 -0.04 4.32 4.36 1cdqA4 THR 15 HG23 0.09 -0.00 0.10 -0.04 1.22 1.37 1cdqA4 ALA 16 H -0.02 0.25 -0.14 -0.55 8.40 7.95 1cdqA4 ALA 16 HA -0.59 -0.04 0.25 -0.75 4.34 3.22 1cdqA4 ALA 16 HB3 -0.30 0.02 -0.03 -0.04 1.41 1.06 1cdqA4 VAL 17 H -0.18 0.42 0.22 -0.55 8.24 8.15 1cdqA4 VAL 17 HA -0.07 0.13 0.89 -0.75 4.13 4.32 1cdqA4 VAL 17 HB -0.03 0.01 -0.12 -0.04 2.12 1.94 1cdqA4 VAL 17 HG13 -0.05 0.01 0.07 -0.04 0.97 0.96 1cdqA4 VAL 17 HG23 -0.03 0.01 -0.13 -0.04 0.95 0.76 1cdqA4 ASN 18 H -0.05 0.16 0.09 -0.55 8.53 8.18 1cdqA4 ASN 18 HA -0.05 -0.07 0.61 -0.75 4.76 4.49 1cdqA4 ASN 18 HB2 -0.01 0.13 -0.04 -0.04 2.88 2.92 1cdqA4 ASN 18 HB3 -0.03 -0.04 0.04 -0.04 2.79 2.72 1cdqA4 ASN 18 HD21 -0.02 0.01 0.00 -0.04 7.03 6.98 1cdqA4 ASN 18 HD22 -0.02 0.00 0.02 -0.04 7.74 7.71 1cdqA4 CYS 19 H -0.05 0.14 0.28 -0.55 8.50 8.32 1cdqA4 CYS 19 HA -0.04 0.02 0.34 -0.75 4.58 4.14 1cdqA4 CYS 19 HB2 0.09 -0.01 0.02 -0.04 2.97 3.03 1cdqA4 CYS 19 HB3 -0.01 0.08 -0.04 -0.04 2.97 2.95 1cdqA4 SER 20 H 0.12 0.12 0.10 -0.55 8.46 8.25 1cdqA4 SER 20 HA 0.04 0.11 0.58 -0.75 4.49 4.47 1cdqA4 SER 20 HB2 0.06 -0.02 0.19 -0.04 3.95 4.14 1cdqA4 SER 20 HB3 0.04 -0.02 0.24 -0.04 3.93 4.14 1cdqA4 SER 21 H 0.10 0.44 -0.32 -0.55 8.46 8.13 1cdqA4 SER 21 HA 0.04 0.02 0.29 -0.75 4.49 4.09 1cdqA4 SER 21 HB2 -0.02 -0.08 0.13 -0.04 3.95 3.93 1cdqA4 SER 21 HB3 0.00 -0.03 -0.42 -0.04 3.93 3.44 1cdqA4 ASP 22 H -0.11 0.11 0.14 -0.55 8.40 7.99 1cdqA4 ASP 22 HA -0.33 -0.03 0.31 -0.75 4.63 3.83 1cdqA4 ASP 22 HB2 -0.29 0.06 -0.46 -0.04 2.71 1.98 1cdqA4 ASP 22 HB3 -0.99 0.05 0.21 -0.04 2.70 1.93 1cdqA4 PHE 23 H -0.07 0.14 -0.16 -0.55 8.34 7.70 1cdqA4 PHE 23 HA -0.08 0.03 0.30 -0.75 4.62 4.12 1cdqA4 PHE 23 HB2 -0.02 0.01 -0.30 -0.04 3.15 2.80 1cdqA4 PHE 23 HB3 0.00 -0.08 -0.09 -0.04 3.06 2.85 1cdqA4 PHE 23 HD2 -0.09 -0.11 -0.40 -0.04 7.28 6.64 1cdqA4 PHE 23 HE2 -0.19 -0.02 -0.06 -0.04 7.38 7.07 1cdqA4 PHE 23 HZ -0.13 -0.04 -0.01 -0.04 7.32 7.10 1cdqA4 ASP 24 H 0.24 0.43 0.21 -0.55 8.40 8.73 1cdqA4 ASP 24 HA 0.11 0.16 0.49 -0.75 4.63 4.63 1cdqA4 ASP 24 HB2 0.07 0.11 -0.21 -0.04 2.71 2.65 1cdqA4 ASP 24 HB3 0.16 -0.33 0.10 -0.04 2.70 2.58 1cdqA4 ALA 25 H 0.19 0.12 0.19 -0.55 8.40 8.36 1cdqA4 ALA 25 HA 0.12 0.21 0.63 -0.75 4.34 4.55 1cdqA4 ALA 25 HB3 0.22 0.01 -0.19 -0.04 1.41 1.40 1cdqA4 CYS 26 H 0.07 0.34 0.23 -0.55 8.50 8.59 1cdqA4 CYS 26 HA 0.08 0.02 0.54 -0.75 4.58 4.47 1cdqA4 CYS 26 HB2 0.08 -0.00 0.13 -0.04 2.97 3.13 1cdqA4 CYS 26 HB3 0.09 -0.00 -0.04 -0.04 2.97 2.97 1cdqA4 LEU 27 H 0.11 0.31 0.35 -0.55 8.37 8.60 1cdqA4 LEU 27 HA -0.02 0.36 1.01 -0.75 4.35 4.95 1cdqA4 LEU 27 HB2 0.16 0.01 -0.14 -0.04 1.64 1.63 1cdqA4 LEU 27 HB3 0.22 0.21 0.11 -0.04 1.64 2.13 1cdqA4 LEU 27 HG -0.06 -0.06 -0.30 -0.04 1.64 1.18 1cdqA4 LEU 27 HD13 -0.50 -0.02 -0.19 -0.04 0.93 0.17 1cdqA4 LEU 27 HD23 -0.11 0.03 -0.12 -0.04 0.89 0.64 1cdqA4 ILE 28 H 0.01 0.48 0.15 -0.55 8.25 8.34 1cdqA4 ILE 28 HA 0.05 0.17 0.85 -0.75 4.18 4.49 1cdqA4 ILE 28 HB 0.05 -0.10 -0.07 -0.04 1.89 1.73 1cdqA4 ILE 28 HG12 -0.06 -0.13 0.06 -0.04 1.49 1.31 1cdqA4 ILE 28 HG13 -0.02 0.04 -0.21 -0.04 1.21 0.98 1cdqA4 ILE 28 HG23 0.20 0.01 0.07 -0.04 0.93 1.16 1cdqA4 ILE 28 HD13 -0.06 -0.04 -0.06 -0.04 0.88 0.69 1cdqA4 THR 29 H 0.06 0.40 0.04 -0.55 8.28 8.23 1cdqA4 THR 29 HA -0.00 0.36 0.71 -0.75 4.39 4.71 1cdqA4 THR 29 HB 0.10 0.09 0.00 -0.04 4.32 4.48 1cdqA4 THR 29 HG23 0.06 -0.04 -0.34 -0.04 1.22 0.86 1cdqA4 LYS 30 H 0.00 0.12 -0.07 -0.55 8.42 7.91 1cdqA4 LYS 30 HA -0.01 0.22 0.64 -0.75 4.32 4.41 1cdqA4 LYS 30 HB2 -0.04 0.00 -0.24 -0.04 1.87 1.55 1cdqA4 LYS 30 HB3 -0.03 -0.03 0.14 -0.04 1.79 1.82 1cdqA4 LYS 30 HG2 -0.05 0.02 -0.36 -0.04 1.46 1.03 1cdqA4 LYS 30 HG3 -0.05 -0.03 -0.13 -0.04 1.46 1.21 1cdqA4 LYS 30 HD2 -0.02 -0.20 -0.30 -0.04 1.69 1.14 1cdqA4 LYS 30 HD3 -0.03 0.34 -0.21 -0.04 1.68 1.74 1cdqA4 LYS 30 HE2 -0.04 0.00 -0.03 -0.04 2.99 2.88 1cdqA4 LYS 30 HE3 -0.04 -0.06 -0.00 -0.04 2.99 2.84 1cdqA4 ALA 31 H 0.05 0.55 -0.06 -0.55 8.40 8.40 1cdqA4 ALA 31 HA 0.04 0.25 0.77 -0.75 4.34 4.65 1cdqA4 ALA 31 HB3 0.12 0.02 0.10 -0.04 1.41 1.61 1cdqA4 GLY 32 H 0.00 0.36 0.07 -0.55 8.43 8.32 1cdqA4 GLY 32 HA2 -0.00 0.03 0.36 -0.51 4.01 3.88 1cdqA4 GLY 32 HA3 0.00 0.07 0.57 -0.51 4.01 4.14 1cdqA4 LEU 33 H -0.01 0.30 0.20 -0.55 8.37 8.30 1cdqA4 LEU 33 HA -0.03 0.20 0.77 -0.75 4.35 4.53 1cdqA4 LEU 33 HB2 -0.03 -0.01 0.13 -0.04 1.64 1.70 1cdqA4 LEU 33 HB3 -0.02 -0.01 -0.07 -0.04 1.64 1.50 1cdqA4 LEU 33 HG -0.02 0.05 -0.05 -0.04 1.64 1.57 1cdqA4 LEU 33 HD13 -0.03 -0.00 -0.08 -0.04 0.93 0.78 1cdqA4 LEU 33 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 1cdqA4 GLN 34 H -0.05 0.27 -0.28 -0.55 8.47 7.86 1cdqA4 GLN 34 HA -0.15 0.21 0.85 -0.75 4.36 4.51 1cdqA4 GLN 34 HB2 -0.08 -0.01 0.18 -0.04 2.15 2.19 1cdqA4 GLN 34 HB3 -0.30 0.09 0.03 -0.04 2.02 1.79 1cdqA4 GLN 34 HG2 -0.07 0.10 -0.03 -0.04 2.40 2.35 1cdqA4 GLN 34 HG3 -0.04 -0.17 -0.25 -0.04 2.39 1.89 1cdqA4 GLN 34 HE21 0.04 0.07 0.11 -0.04 6.97 7.15 1cdqA4 GLN 34 HE22 0.06 -0.01 0.03 -0.04 7.69 7.74 1cdqA4 VAL 35 H -0.18 0.18 -0.14 -0.55 8.24 7.56 1cdqA4 VAL 35 HA -0.10 0.13 0.58 -0.75 4.13 3.99 1cdqA4 VAL 35 HB -0.10 0.28 0.16 -0.04 2.12 2.42 1cdqA4 VAL 35 HG13 -0.04 -0.02 -0.04 -0.04 0.97 0.83 1cdqA4 VAL 35 HG23 -0.07 -0.01 -0.07 -0.04 0.95 0.75 1cdqA4 TYR 36 H 0.03 0.38 0.11 -0.55 8.29 8.26 1cdqA4 TYR 36 HA 0.03 0.16 0.68 -0.75 4.56 4.68 1cdqA4 TYR 36 HB2 -0.00 -0.11 -0.05 -0.04 3.06 2.86 1cdqA4 TYR 36 HB3 0.05 0.00 0.01 -0.04 2.98 2.99 1cdqA4 TYR 36 HD2 0.02 -0.08 -0.15 -0.04 7.15 6.91 1cdqA4 TYR 36 HE2 0.03 -0.03 -0.07 -0.04 6.85 6.74 1cdqA4 ASN 37 H 0.09 0.14 0.00 -0.55 8.53 8.22 1cdqA4 ASN 37 HA 0.12 0.25 0.77 -0.75 4.76 5.15 1cdqA4 ASN 37 HB2 0.10 -0.10 0.10 -0.04 2.88 2.94 1cdqA4 ASN 37 HB3 0.12 0.08 0.01 -0.04 2.79 2.97 1cdqA4 ASN 37 HD21 0.04 0.11 -0.19 -0.04 7.03 6.94 1cdqA4 ASN 37 HD22 -0.01 -0.03 -0.22 -0.04 7.74 7.44 1cdqA4 LYS 38 H 0.15 0.45 0.36 -0.55 8.42 8.83 1cdqA4 LYS 38 HA 0.07 0.21 0.70 -0.75 4.32 4.54 1cdqA4 LYS 38 HB2 0.20 -0.04 -0.46 -0.04 1.87 1.52 1cdqA4 LYS 38 HB3 0.27 0.05 -0.14 -0.04 1.79 1.92 1cdqA4 LYS 38 HG2 -0.01 -0.15 0.18 -0.04 1.46 1.45 1cdqA4 LYS 38 HG3 0.08 0.05 0.12 -0.04 1.46 1.67 1cdqA4 LYS 38 HD2 0.13 0.03 -0.03 -0.04 1.69 1.78 1cdqA4 LYS 38 HD3 0.05 -0.01 0.01 -0.04 1.68 1.69 1cdqA4 LYS 38 HE2 0.14 0.03 -0.08 -0.04 2.99 3.04 1cdqA4 LYS 38 HE3 0.17 -0.04 -0.11 -0.04 2.99 2.97 1cdqA4 CYS 39 H -0.18 0.16 0.16 -0.55 8.50 8.10 1cdqA4 CYS 39 HA -0.11 -0.04 0.59 -0.75 4.58 4.26 1cdqA4 CYS 39 HB2 -0.65 0.03 0.13 -0.04 2.97 2.44 1cdqA4 CYS 39 HB3 -2.38 0.06 0.00 -0.04 2.97 0.62 1cdqA4 TRP 40 H 0.19 0.31 0.26 -0.55 7.97 8.19 1cdqA4 TRP 40 HA 0.24 0.16 0.82 -0.75 4.62 5.09 1cdqA4 TRP 40 HB2 0.03 0.00 -0.28 -0.04 3.23 2.94 1cdqA4 TRP 40 HB3 0.05 0.13 -0.13 -0.04 3.23 3.23 1cdqA4 TRP 40 HD1 0.04 0.30 -0.12 -0.04 7.22 7.40 1cdqA4 TRP 40 HE1 0.06 0.08 -0.14 -0.04 10.20 10.16 1cdqA4 TRP 40 HE3 0.02 0.04 -0.18 -0.04 7.59 7.42 1cdqA4 TRP 40 HZ2 -0.04 0.29 0.20 -0.04 7.44 7.84 1cdqA4 TRP 40 HZ3 -0.05 0.01 -0.09 -0.04 7.13 6.97 1cdqA4 TRP 40 HH2 -0.06 -0.03 -0.04 -0.04 7.19 7.02 1cdqA4 LYS 41 H -0.22 0.17 0.12 -0.55 8.42 7.93 1cdqA4 LYS 41 HA 0.16 -0.06 0.66 -0.75 4.32 4.33 1cdqA4 LYS 41 HB2 -0.41 0.08 0.10 -0.04 1.87 1.61 1cdqA4 LYS 41 HB3 -0.02 -0.23 0.03 -0.04 1.79 1.53 1cdqA4 LYS 41 HG2 -0.09 -0.07 -0.19 -0.04 1.46 1.06 1cdqA4 LYS 41 HG3 -0.39 0.24 -0.17 -0.04 1.46 1.09 1cdqA4 LYS 41 HD2 -0.54 0.01 -0.05 -0.04 1.69 1.07 1cdqA4 LYS 41 HD3 -0.14 -0.03 -0.08 -0.04 1.68 1.40 1cdqA4 LYS 41 HE2 -0.22 -0.03 -0.12 -0.04 2.99 2.58 1cdqA4 LYS 41 HE3 -0.47 0.18 -0.33 -0.04 2.99 2.34 1cdqA4 PHE 42 H 0.27 0.17 0.07 -0.55 8.34 8.30 1cdqA4 PHE 42 HA 0.14 0.19 0.49 -0.75 4.62 4.69 1cdqA4 PHE 42 HB2 0.07 0.24 0.08 -0.04 3.15 3.50 1cdqA4 PHE 42 HB3 0.07 -0.05 0.07 -0.04 3.06 3.11 1cdqA4 PHE 42 HD2 0.06 0.00 -0.18 -0.04 7.28 7.12 1cdqA4 PHE 42 HE2 0.04 -0.00 -0.00 -0.04 7.38 7.38 1cdqA4 PHE 42 HZ 0.05 -0.00 0.02 -0.04 7.32 7.34 1cdqA4 GLU 43 H 0.26 -0.02 -0.17 -0.55 8.60 8.13 1cdqA4 GLU 43 HA 0.20 0.22 0.59 -0.75 4.29 4.54 1cdqA4 GLU 43 HB2 0.37 0.02 -0.06 -0.04 2.09 2.38 1cdqA4 GLU 43 HB3 0.19 0.06 0.05 -0.04 1.99 2.25 1cdqA4 GLU 43 HG2 0.19 -0.14 0.05 -0.04 2.34 2.40 1cdqA4 GLU 43 HG3 0.14 0.07 -0.01 -0.04 2.34 2.50 1cdqA4 HIS 44 H 0.37 -0.01 -0.36 -0.55 8.41 7.87 1cdqA4 HIS 44 HA 0.12 0.14 0.59 -0.75 4.63 4.72 1cdqA4 HIS 44 HB2 0.28 -0.04 0.04 -0.04 3.26 3.50 1cdqA4 HIS 44 HB3 0.46 0.09 0.14 -0.04 3.20 3.85 1cdqA4 HIS 44 HD2 -0.13 0.08 0.06 -0.04 6.97 6.93 1cdqA4 HIS 44 HE1 -0.04 0.02 -0.05 -0.04 7.75 7.63 1cdqA4 CYS 45 H 0.10 0.12 -0.96 -0.55 8.50 7.22 1cdqA4 CYS 45 HA -0.22 0.09 0.50 -0.75 4.58 4.20 1cdqA4 CYS 45 HB2 -0.13 0.04 0.10 -0.04 2.97 2.93 1cdqA4 CYS 45 HB3 -0.16 -0.01 0.20 -0.04 2.97 2.96 1cdqA4 ASN 46 H -0.31 0.35 -0.06 -0.55 8.53 7.96 1cdqA4 ASN 46 HA 0.13 0.28 0.78 -0.75 4.76 5.20 1cdqA4 ASN 46 HB2 -0.02 -0.26 -0.03 -0.04 2.88 2.53 1cdqA4 ASN 46 HB3 0.04 0.05 0.09 -0.04 2.79 2.93 1cdqA4 ASN 46 HD21 -0.02 -0.14 -0.05 -0.04 7.03 6.78 1cdqA4 ASN 46 HD22 0.00 0.45 0.02 -0.04 7.74 8.18 1cdqA4 PHE 47 H 0.22 0.24 0.10 -0.55 8.34 8.35 1cdqA4 PHE 47 HA 0.06 0.15 0.65 -0.75 4.62 4.74 1cdqA4 PHE 47 HB2 0.10 0.02 0.17 -0.04 3.15 3.40 1cdqA4 PHE 47 HB3 0.04 0.03 0.25 -0.04 3.06 3.33 1cdqA4 PHE 47 HD2 0.05 -0.01 0.08 -0.04 7.28 7.36 1cdqA4 PHE 47 HE2 0.02 0.02 0.04 -0.04 7.38 7.42 1cdqA4 PHE 47 HZ 0.03 -0.02 0.03 -0.04 7.32 7.32 1cdqA4 ASN 48 H -0.12 0.18 -0.64 -0.55 8.53 7.40 1cdqA4 ASN 48 HA 0.06 0.16 0.53 -0.75 4.76 4.75 1cdqA4 ASN 48 HB2 0.07 0.14 -0.32 -0.04 2.88 2.74 1cdqA4 ASN 48 HB3 0.01 -0.03 -0.08 -0.04 2.79 2.65 1cdqA4 ASN 48 HD21 -0.00 -0.02 -0.26 -0.04 7.03 6.71 1cdqA4 ASN 48 HD22 0.01 0.04 -0.05 -0.04 7.74 7.69 1cdqA4 ASP 49 H -0.07 0.09 0.04 -0.55 8.40 7.92 1cdqA4 ASP 49 HA -0.00 0.14 0.51 -0.75 4.63 4.52 1cdqA4 ASP 49 HB2 -0.02 -0.05 0.11 -0.04 2.71 2.71 1cdqA4 ASP 49 HB3 0.12 0.06 0.22 -0.04 2.70 3.05 1cdqA4 VAL 50 H -0.22 -0.13 -0.41 -0.55 8.24 6.93 1cdqA4 VAL 50 HA 0.09 0.26 0.94 -0.75 4.13 4.66 1cdqA4 VAL 50 HB -0.97 0.03 0.14 -0.04 2.12 1.29 1cdqA4 VAL 50 HG13 -0.80 0.00 -0.18 -0.04 0.97 -0.05 1cdqA4 VAL 50 HG23 -1.04 0.03 -0.03 -0.04 0.95 -0.14 1cdqA4 THR 51 H -0.24 0.01 -0.02 -0.55 8.28 7.48 1cdqA4 THR 51 HA -0.10 0.05 0.24 -0.75 4.39 3.82 1cdqA4 THR 51 HB 0.04 0.15 -0.00 -0.04 4.32 4.47 1cdqA4 THR 51 HG23 -0.05 -0.01 0.04 -0.04 1.22 1.16 1cdqA4 THR 52 H -0.01 0.10 -0.53 -0.55 8.28 7.29 1cdqA4 THR 52 HA 0.02 0.21 0.81 -0.75 4.39 4.67 1cdqA4 THR 52 HB 0.02 -0.00 0.03 -0.04 4.32 4.33 1cdqA4 THR 52 HG23 0.02 -0.06 -0.05 -0.04 1.22 1.09 1cdqA4 ARG 53 H 0.09 0.01 -0.32 -0.55 8.46 7.68 1cdqA4 ARG 53 HA 0.08 0.04 0.36 -0.75 4.34 4.06 1cdqA4 ARG 53 HB2 0.50 -0.02 0.24 -0.04 1.90 2.58 1cdqA4 ARG 53 HB3 0.33 -0.01 0.04 -0.04 1.80 2.11 1cdqA4 ARG 53 HG2 0.14 -0.14 0.11 -0.04 1.67 1.74 1cdqA4 ARG 53 HG3 0.34 0.10 0.24 -0.04 1.67 2.31 1cdqA4 ARG 53 HD2 -0.05 -0.00 0.08 -0.04 3.22 3.21 1cdqA4 ARG 53 HD3 0.03 -0.00 0.07 -0.04 3.22 3.28 1cdqA4 LEU 54 H 0.06 0.34 -0.45 -0.55 8.37 7.78 1cdqA4 LEU 54 HA -0.00 0.16 0.64 -0.75 4.35 4.40 1cdqA4 LEU 54 HB2 -0.10 -0.05 -0.12 -0.04 1.64 1.33 1cdqA4 LEU 54 HB3 -0.25 -0.01 -0.02 -0.04 1.64 1.32 1cdqA4 LEU 54 HG 0.18 -0.04 -0.09 -0.04 1.64 1.64 1cdqA4 LEU 54 HD13 -0.31 -0.02 -0.15 -0.04 0.93 0.41 1cdqA4 LEU 54 HD23 0.10 0.01 -0.11 -0.04 0.89 0.84 1cdqA4 ARG 55 H 0.01 0.00 -0.61 -0.55 8.46 7.32 1cdqA4 ARG 55 HA 0.01 0.00 0.37 -0.75 4.34 3.97 1cdqA4 ARG 55 HB2 0.01 0.13 0.31 -0.04 1.90 2.30 1cdqA4 ARG 55 HB3 0.01 -0.11 0.17 -0.04 1.80 1.83 1cdqA4 ARG 55 HG2 0.01 0.14 -0.21 -0.04 1.67 1.57 1cdqA4 ARG 55 HG3 0.01 0.04 -0.88 -0.04 1.67 0.79 1cdqA4 ARG 55 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.12 1cdqA4 ARG 55 HD3 0.01 -0.06 -0.03 -0.04 3.22 3.09 1cdqA4 GLU 56 H -0.01 0.16 -0.12 -0.55 8.60 8.08 1cdqA4 GLU 56 HA 0.02 0.19 0.82 -0.75 4.29 4.57 1cdqA4 GLU 56 HB2 -0.03 -0.03 -0.15 -0.04 2.09 1.84 1cdqA4 GLU 56 HB3 0.03 -0.18 -0.05 -0.04 1.99 1.74 1cdqA4 GLU 56 HG2 0.06 -0.02 -0.07 -0.04 2.34 2.27 1cdqA4 GLU 56 HG3 -0.00 0.19 -0.48 -0.04 2.34 2.01 1cdqA4 ASN 57 H 0.04 0.09 -0.05 -0.55 8.53 8.06 1cdqA4 ASN 57 HA 0.08 0.19 0.82 -0.75 4.76 5.09 1cdqA4 ASN 57 HB2 0.05 -0.08 0.10 -0.04 2.88 2.92 1cdqA4 ASN 57 HB3 0.07 0.01 0.04 -0.04 2.79 2.87 1cdqA4 ASN 57 HD21 0.03 0.03 -0.12 -0.04 7.03 6.93 1cdqA4 ASN 57 HD22 0.03 -0.04 -0.09 -0.04 7.74 7.60 1cdqA4 GLU 58 H 0.06 0.14 0.10 -0.55 8.60 8.35 1cdqA4 GLU 58 HA 0.11 0.08 0.44 -0.75 4.29 4.16 1cdqA4 GLU 58 HB2 0.04 -0.02 0.22 -0.04 2.09 2.29 1cdqA4 GLU 58 HB3 0.04 0.02 0.12 -0.04 1.99 2.13 1cdqA4 GLU 58 HG2 0.07 0.01 0.03 -0.04 2.34 2.41 1cdqA4 GLU 58 HG3 0.04 0.01 0.07 -0.04 2.34 2.42 1cdqA4 LEU 59 H 0.04 0.44 0.32 -0.55 8.37 8.62 1cdqA4 LEU 59 HA 0.01 0.15 0.53 -0.75 4.35 4.28 1cdqA4 LEU 59 HB2 0.00 -0.09 -0.26 -0.04 1.64 1.26 1cdqA4 LEU 59 HB3 0.03 0.05 -0.36 -0.04 1.64 1.31 1cdqA4 LEU 59 HG -0.08 0.17 0.08 -0.04 1.64 1.77 1cdqA4 LEU 59 HD13 -0.13 -0.04 -0.26 -0.04 0.93 0.46 1cdqA4 LEU 59 HD23 -0.02 -0.03 -0.42 -0.04 0.89 0.38 1cdqA4 THR 60 H -0.03 0.23 0.02 -0.55 8.28 7.95 1cdqA4 THR 60 HA -0.17 0.17 0.76 -0.75 4.39 4.41 1cdqA4 THR 60 HB -0.11 0.06 0.05 -0.04 4.32 4.28 1cdqA4 THR 60 HG23 -0.03 0.02 -0.04 -0.04 1.22 1.14 1cdqA4 TYR 61 H -0.09 0.27 0.01 -0.55 8.29 7.93 1cdqA4 TYR 61 HA -0.16 0.04 0.38 -0.75 4.56 4.06 1cdqA4 TYR 61 HB2 -0.46 0.03 -0.12 -0.04 3.06 2.47 1cdqA4 TYR 61 HB3 -0.38 -0.02 -0.06 -0.04 2.98 2.47 1cdqA4 TYR 61 HD2 -0.44 0.06 -0.12 -0.04 7.15 6.60 1cdqA4 TYR 61 HE2 -0.43 0.01 -0.24 -0.04 6.85 6.15 1cdqA4 TYR 62 H -0.00 0.31 0.11 -0.55 8.29 8.16 1cdqA4 TYR 62 HA -0.30 0.16 0.90 -0.75 4.56 4.57 1cdqA4 TYR 62 HB2 -0.17 0.02 -0.03 -0.04 3.06 2.85 1cdqA4 TYR 62 HB3 -0.11 -0.01 0.14 -0.04 2.98 2.95 1cdqA4 TYR 62 HD2 -0.10 -0.09 -0.06 -0.04 7.15 6.85 1cdqA4 TYR 62 HE2 -0.02 -0.10 -0.04 -0.04 6.85 6.65 1cdqA4 CYS 63 H -0.51 0.13 0.13 -0.55 8.50 7.71 1cdqA4 CYS 63 HA -0.23 0.37 0.73 -0.75 4.58 4.71 1cdqA4 CYS 63 HB2 -0.20 -0.03 0.00 -0.04 2.97 2.71 1cdqA4 CYS 63 HB3 -0.07 0.04 0.03 -0.04 2.97 2.93 1cdqA4 CYS 64 H -0.11 0.46 0.20 -0.55 8.50 8.50 1cdqA4 CYS 64 HA -0.14 0.22 0.78 -0.75 4.58 4.68 1cdqA4 CYS 64 HB2 -0.02 0.12 -0.34 -0.04 2.97 2.69 1cdqA4 CYS 64 HB3 0.04 -0.14 -0.06 -0.04 2.97 2.77 1cdqA4 LYS 65 H 0.07 0.20 0.02 -0.55 8.42 8.15 1cdqA4 LYS 65 HA 0.06 0.14 0.80 -0.75 4.32 4.58 1cdqA4 LYS 65 HB2 0.06 0.00 0.15 -0.04 1.87 2.04 1cdqA4 LYS 65 HB3 0.05 0.04 0.16 -0.04 1.79 2.00 1cdqA4 LYS 65 HG2 0.10 0.17 -0.13 -0.04 1.46 1.56 1cdqA4 LYS 65 HG3 0.07 -0.13 -0.55 -0.04 1.46 0.80 1cdqA4 LYS 65 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 1cdqA4 LYS 65 HD3 0.08 0.04 -0.01 -0.04 1.68 1.75 1cdqA4 LYS 65 HE2 0.10 0.00 -0.02 -0.04 2.99 3.03 1cdqA4 LYS 65 HE3 0.14 0.01 -0.11 -0.04 2.99 2.99 1cdqA4 LYS 66 H 0.08 0.11 -0.01 -0.55 8.42 8.04 1cdqA4 LYS 66 HA 0.05 0.24 0.78 -0.75 4.32 4.64 1cdqA4 LYS 66 HB2 0.11 -0.10 -0.12 -0.04 1.87 1.72 1cdqA4 LYS 66 HB3 0.08 0.08 -0.10 -0.04 1.79 1.80 1cdqA4 LYS 66 HG2 0.06 0.04 0.04 -0.04 1.46 1.55 1cdqA4 LYS 66 HG3 0.07 0.04 -0.37 -0.04 1.46 1.16 1cdqA4 LYS 66 HD2 0.11 -0.02 -0.09 -0.04 1.69 1.65 1cdqA4 LYS 66 HD3 0.08 0.04 -0.04 -0.04 1.68 1.71 1cdqA4 LYS 66 HE2 0.08 0.03 -0.03 -0.04 2.99 3.03 1cdqA4 LYS 66 HE3 0.06 0.03 -0.03 -0.04 2.99 3.01 1cdqA4 ASP 67 H 0.04 0.20 0.05 -0.55 8.40 8.13 1cdqA4 ASP 67 HA 0.00 -0.06 0.62 -0.75 4.63 4.44 1cdqA4 ASP 67 HB2 0.00 0.05 0.19 -0.04 2.71 2.91 1cdqA4 ASP 67 HB3 -0.02 0.01 0.06 -0.04 2.70 2.71 1cdqA4 LEU 68 H 0.01 0.60 0.21 -0.55 8.37 8.65 1cdqA4 LEU 68 HA 0.03 -0.08 0.23 -0.75 4.35 3.77 1cdqA4 LEU 68 HB2 -0.03 0.30 0.24 -0.04 1.64 2.12 1cdqA4 LEU 68 HB3 -0.18 -0.04 -0.00 -0.04 1.64 1.38 1cdqA4 LEU 68 HG -0.13 -0.16 -0.64 -0.04 1.64 0.68 1cdqA4 LEU 68 HD13 -0.17 0.02 -0.15 -0.04 0.93 0.59 1cdqA4 LEU 68 HD23 -0.56 -0.05 -0.35 -0.04 0.89 -0.11 1cdqA4 CYS 69 H 0.22 0.05 -0.01 -0.55 8.50 8.21 1cdqA4 CYS 69 HA 0.35 0.30 0.73 -0.75 4.58 5.20 1cdqA4 CYS 69 HB2 0.25 0.06 -0.04 -0.04 2.97 3.19 1cdqA4 CYS 69 HB3 0.17 0.02 -0.26 -0.04 2.97 2.86 1cdqA4 ASN 70 H 0.34 -0.08 0.02 -0.55 8.53 8.26 1cdqA4 ASN 70 HA 0.14 0.16 0.62 -0.75 4.76 4.92 1cdqA4 ASN 70 HB2 0.12 0.10 -0.34 -0.04 2.88 2.71 1cdqA4 ASN 70 HB3 0.16 -0.11 -0.06 -0.04 2.79 2.73 1cdqA4 ASN 70 HD21 0.17 -0.13 0.08 -0.04 7.03 7.11 1cdqA4 ASN 70 HD22 0.12 0.72 0.20 -0.04 7.74 8.74 1cdqA4 PHE 71 H -0.31 0.24 0.06 -0.55 8.34 7.78 1cdqA4 PHE 71 HA -0.16 0.07 0.34 -0.75 4.62 4.11 1cdqA4 PHE 71 HB2 -0.27 -0.12 0.03 -0.04 3.15 2.74 1cdqA4 PHE 71 HB3 -0.52 0.14 -0.29 -0.04 3.06 2.35 1cdqA4 PHE 71 HD2 -0.03 -0.17 -0.93 -0.04 7.28 6.11 1cdqA4 PHE 71 HE2 0.02 0.04 -0.11 -0.04 7.38 7.29 1cdqA4 PHE 71 HZ 0.01 0.03 -0.07 -0.04 7.32 7.26 1cdqA4 ASN 72 H 0.15 0.22 -0.03 -0.55 8.53 8.33 1cdqA4 ASN 72 HA -0.12 0.07 0.56 -0.75 4.76 4.52 1cdqA4 ASN 72 HB2 0.00 -0.04 0.07 -0.04 2.88 2.87 1cdqA4 ASN 72 HB3 0.02 0.05 0.26 -0.04 2.79 3.07 1cdqA4 ASN 72 HD21 -0.04 -0.00 0.02 -0.04 7.03 6.97 1cdqA4 ASN 72 HD22 -0.04 -0.01 0.01 -0.04 7.74 7.66 1cdqA4 GLU 73 H -0.56 0.35 -0.32 -0.55 8.60 7.53 1cdqA4 GLU 73 HA -0.17 0.06 0.23 -0.75 4.29 3.65 1cdqA4 GLU 73 HB2 0.15 -0.06 -0.62 -0.04 2.09 1.52 1cdqA4 GLU 73 HB3 -0.01 0.02 0.10 -0.04 1.99 2.05 1cdqA4 GLU 73 HG2 -0.02 -0.04 0.08 -0.04 2.34 2.32 1cdqA4 GLU 73 HG3 0.07 0.11 0.14 -0.04 2.34 2.62 1cdqA4 GLN 74 H -0.29 -0.12 0.09 -0.55 8.47 7.60 1cdqA4 GLN 74 HA -0.23 0.30 0.62 -0.75 4.36 4.30 1cdqA4 GLN 74 HB2 -0.48 -0.06 -0.24 -0.04 2.15 1.33 1cdqA4 GLN 74 HB3 -0.17 -0.02 -0.03 -0.04 2.02 1.76 1cdqA4 GLN 74 HG2 0.11 -0.05 -0.06 -0.04 2.40 2.35 1cdqA4 GLN 74 HG3 -0.19 0.01 0.07 -0.04 2.39 2.25 1cdqA4 GLN 74 HE21 0.30 -0.08 0.03 -0.04 6.97 7.18 1cdqA4 GLN 74 HE22 -0.03 0.30 0.11 -0.04 7.69 8.02 1cdqA4 LEU 75 H -0.20 -0.05 0.15 -0.55 8.37 7.73 1cdqA4 LEU 75 HA -0.21 0.14 0.49 -0.75 4.35 4.01 1cdqA4 LEU 75 HB2 -0.11 -0.07 0.16 -0.04 1.64 1.58 1cdqA4 LEU 75 HB3 -0.10 0.04 0.01 -0.04 1.64 1.54 1cdqA4 LEU 75 HG -0.07 -0.01 0.04 -0.04 1.64 1.56 1cdqA4 LEU 75 HD13 -0.11 -0.00 0.05 -0.04 0.93 0.82 1cdqA4 LEU 75 HD23 -0.05 0.04 0.06 -0.04 0.89 0.90 1cdqA4 GLU 76 H -0.12 0.01 -0.12 -0.55 8.60 7.83 1cdqA4 GLU 76 HA -0.09 0.24 0.83 -0.75 4.29 4.51 1cdqA4 GLU 76 HB2 -0.06 0.03 0.14 -0.04 2.09 2.16 1cdqA4 GLU 76 HB3 -0.06 0.04 -0.00 -0.04 1.99 1.92 1cdqA4 GLU 76 HG2 -0.08 -0.04 0.03 -0.04 2.34 2.21 1cdqA4 GLU 76 HG3 -0.06 0.05 0.03 -0.04 2.34 2.32 1cdqA4 ASN 77 H -0.11 0.36 -0.49 -0.55 8.53 7.74 1cdqA4 ASN 77 HA -0.06 0.11 0.14 -0.75 4.76 4.20 1cdqA4 ASN 77 HB2 -0.10 -0.18 -0.75 -0.04 2.88 1.82 1cdqA4 ASN 77 HB3 -0.07 0.08 -0.21 -0.04 2.79 2.54 1cdqA4 ASN 77 HD21 -0.05 0.03 -0.00 -0.04 7.03 6.97 1cdqA4 ASN 77 HD22 -0.03 -0.05 0.03 -0.04 7.74 7.65