============================================================================= 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 11.208 -1.713 -5.129 -99.200 -91.000 PHE 23 1.000 -0.375 -9.202 -0.751 -99.200 -91.000 TYR 36 0.840 -1.141 6.010 0.922 -99.200 -91.000 TRP 40 1.040 -4.925 -3.625 -3.821 -99.200 -91.000 TRP6 40 1.020 -4.997 -2.150 -1.936 -99.200 -91.000 PHE 42 1.000 -5.515 -7.367 -13.154 -99.200 -91.000 HIS 44 0.900 -8.882 -8.280 -4.047 -99.200 -91.000 PHE 47 1.000 -10.743 5.993 -9.617 -99.200 -91.000 TYR 61 0.840 -6.747 1.688 -9.267 -99.200 -91.000 TYR 62 0.840 0.353 0.658 -14.075 -99.200 -91.000 PHE 71 1.000 9.264 1.420 -12.121 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cdqA9 LEU 1 HA -0.02 -0.06 0.10 -0.75 4.35 3.62 1cdqA9 LEU 1 HB2 0.02 -0.06 0.03 -0.04 1.64 1.58 1cdqA9 LEU 1 HB3 -0.01 -0.03 -0.22 -0.04 1.64 1.34 1cdqA9 LEU 1 HG -0.02 -0.06 -0.23 -0.04 1.64 1.29 1cdqA9 LEU 1 HD13 -0.01 0.06 -0.02 -0.04 0.93 0.92 1cdqA9 LEU 1 HD23 -0.01 -0.01 -0.24 -0.04 0.89 0.58 1cdqA9 GLN 2 H -0.05 0.08 0.04 -0.55 8.47 7.98 1cdqA9 GLN 2 HA -0.11 0.15 1.06 -0.75 4.36 4.71 1cdqA9 GLN 2 HB2 -0.09 -0.06 0.05 -0.04 2.15 2.01 1cdqA9 GLN 2 HB3 -0.15 0.02 -0.16 -0.04 2.02 1.70 1cdqA9 GLN 2 HG2 -0.08 -0.01 -0.20 -0.04 2.40 2.08 1cdqA9 GLN 2 HG3 -0.06 0.08 -0.42 -0.04 2.39 1.95 1cdqA9 GLN 2 HE21 -0.05 0.00 -0.12 -0.04 6.97 6.76 1cdqA9 GLN 2 HE22 -0.04 0.02 -0.07 -0.04 7.69 7.56 1cdqA9 CYS 3 H -0.14 0.40 0.29 -0.55 8.50 8.50 1cdqA9 CYS 3 HA -0.14 0.05 1.00 -0.75 4.58 4.73 1cdqA9 CYS 3 HB2 -0.06 0.08 -0.13 -0.04 2.97 2.83 1cdqA9 CYS 3 HB3 -0.00 -0.01 0.05 -0.04 2.97 2.97 1cdqA9 TYR 4 H 0.08 0.09 0.06 -0.55 8.29 7.97 1cdqA9 TYR 4 HA -0.00 0.09 0.45 -0.75 4.56 4.34 1cdqA9 TYR 4 HB2 0.02 0.10 0.12 -0.04 3.06 3.26 1cdqA9 TYR 4 HB3 0.02 -0.01 -0.15 -0.04 2.98 2.80 1cdqA9 TYR 4 HD2 0.03 -0.01 -0.36 -0.04 7.15 6.77 1cdqA9 TYR 4 HE2 0.08 0.03 -0.23 -0.04 6.85 6.69 1cdqA9 ASN 5 H 0.02 0.25 0.31 -0.55 8.53 8.57 1cdqA9 ASN 5 HA 0.05 0.32 0.97 -0.75 4.76 5.34 1cdqA9 ASN 5 HB2 -0.06 -0.01 0.02 -0.04 2.88 2.79 1cdqA9 ASN 5 HB3 -0.02 -0.01 0.02 -0.04 2.79 2.74 1cdqA9 ASN 5 HD21 0.01 -0.01 -0.24 -0.04 7.03 6.75 1cdqA9 ASN 5 HD22 0.01 0.01 -0.02 -0.04 7.74 7.71 1cdqA9 CYS 6 H 0.05 0.39 0.29 -0.55 8.50 8.68 1cdqA9 CYS 6 HA 0.03 0.18 0.96 -0.75 4.58 5.00 1cdqA9 CYS 6 HB2 0.03 0.04 0.09 -0.04 2.97 3.09 1cdqA9 CYS 6 HB3 0.01 0.07 0.11 -0.04 2.97 3.12 1cdqA9 PRO 7 HA 0.03 0.11 0.46 -0.51 4.44 4.53 1cdqA9 PRO 7 HB2 0.01 0.03 0.05 -0.04 2.28 2.33 1cdqA9 PRO 7 HB3 0.01 0.02 0.10 -0.04 2.02 2.12 1cdqA9 PRO 7 HG2 0.01 0.03 0.04 -0.04 2.03 2.06 1cdqA9 PRO 7 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 1cdqA9 PRO 7 HD2 0.01 0.07 0.25 -0.04 3.68 3.98 1cdqA9 PRO 7 HD3 0.02 0.20 0.23 -0.04 3.65 4.06 1cdqA9 ASN 8 H 0.01 0.07 -0.31 -0.55 8.53 7.76 1cdqA9 ASN 8 HA 0.00 0.24 0.77 -0.75 4.76 5.02 1cdqA9 ASN 8 HB2 -0.02 0.05 -0.05 -0.04 2.88 2.82 1cdqA9 ASN 8 HB3 -0.00 0.03 -0.17 -0.04 2.79 2.61 1cdqA9 ASN 8 HD21 -0.03 0.07 -0.25 -0.04 7.03 6.78 1cdqA9 ASN 8 HD22 -0.02 -0.05 -0.11 -0.04 7.74 7.52 1cdqA9 PRO 9 HA -0.29 0.11 0.57 -0.51 4.44 4.32 1cdqA9 PRO 9 HB2 -0.66 -0.04 0.15 -0.04 2.28 1.69 1cdqA9 PRO 9 HB3 -1.16 0.01 0.07 -0.04 2.02 0.90 1cdqA9 PRO 9 HG2 -0.13 -0.00 0.11 -0.04 2.03 1.98 1cdqA9 PRO 9 HG3 -0.05 0.05 0.06 -0.04 2.03 2.06 1cdqA9 PRO 9 HD2 -0.05 0.08 0.13 -0.04 3.68 3.80 1cdqA9 PRO 9 HD3 -0.01 0.19 0.16 -0.04 3.65 3.95 1cdqA9 THR 10 H -0.09 0.37 0.26 -0.55 8.28 8.26 1cdqA9 THR 10 HA -0.08 0.23 0.91 -0.75 4.39 4.70 1cdqA9 THR 10 HB -0.04 0.06 -0.14 -0.04 4.32 4.16 1cdqA9 THR 10 HG23 -0.03 0.02 -0.06 -0.04 1.22 1.11 1cdqA9 ALA 11 H -0.04 0.21 0.08 -0.55 8.40 8.10 1cdqA9 ALA 11 HA -0.03 0.19 0.78 -0.75 4.34 4.52 1cdqA9 ALA 11 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1cdqA9 ASP 12 H -0.03 0.08 -0.55 -0.55 8.40 7.35 1cdqA9 ASP 12 HA -0.03 0.21 0.58 -0.75 4.63 4.63 1cdqA9 ASP 12 HB2 -0.02 -0.03 -0.29 -0.04 2.71 2.33 1cdqA9 ASP 12 HB3 -0.02 -0.03 0.03 -0.04 2.70 2.64 1cdqA9 CYS 13 H -0.03 0.13 -0.04 -0.55 8.50 8.01 1cdqA9 CYS 13 HA 0.00 0.06 0.53 -0.75 4.58 4.42 1cdqA9 CYS 13 HB2 0.00 0.02 0.09 -0.04 2.97 3.04 1cdqA9 CYS 13 HB3 0.01 0.05 0.02 -0.04 2.97 3.00 1cdqA9 LYS 14 H 0.03 0.12 0.11 -0.55 8.42 8.14 1cdqA9 LYS 14 HA -0.06 0.14 0.57 -0.75 4.32 4.22 1cdqA9 LYS 14 HB2 -0.01 0.05 -0.17 -0.04 1.87 1.70 1cdqA9 LYS 14 HB3 0.03 -0.03 0.16 -0.04 1.79 1.91 1cdqA9 LYS 14 HG2 -0.11 0.15 0.03 -0.04 1.46 1.49 1cdqA9 LYS 14 HG3 -0.04 -0.01 -0.05 -0.04 1.46 1.33 1cdqA9 LYS 14 HD2 0.02 -0.02 0.04 -0.04 1.69 1.69 1cdqA9 LYS 14 HD3 0.03 -0.04 0.05 -0.04 1.68 1.68 1cdqA9 LYS 14 HE2 -0.04 0.00 -0.00 -0.04 2.99 2.91 1cdqA9 LYS 14 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1cdqA9 THR 15 H 0.14 0.12 -0.02 -0.55 8.28 7.98 1cdqA9 THR 15 HA 0.09 0.17 0.96 -0.75 4.39 4.86 1cdqA9 THR 15 HB 0.05 -0.04 0.04 -0.04 4.32 4.32 1cdqA9 THR 15 HG23 0.06 -0.03 0.16 -0.04 1.22 1.37 1cdqA9 ALA 16 H 0.07 0.17 0.06 -0.55 8.40 8.15 1cdqA9 ALA 16 HA -0.32 -0.01 0.28 -0.75 4.34 3.53 1cdqA9 ALA 16 HB3 -0.16 0.01 -0.04 -0.04 1.41 1.18 1cdqA9 VAL 17 H -0.18 0.32 0.11 -0.55 8.24 7.94 1cdqA9 VAL 17 HA -0.07 0.13 0.83 -0.75 4.13 4.27 1cdqA9 VAL 17 HB -0.07 -0.01 0.21 -0.04 2.12 2.20 1cdqA9 VAL 17 HG13 -0.09 -0.02 -0.14 -0.04 0.97 0.67 1cdqA9 VAL 17 HG23 -0.02 0.06 -0.14 -0.04 0.95 0.81 1cdqA9 ASN 18 H -0.07 0.18 0.10 -0.55 8.53 8.20 1cdqA9 ASN 18 HA -0.09 0.07 0.73 -0.75 4.76 4.72 1cdqA9 ASN 18 HB2 -0.05 -0.01 0.11 -0.04 2.88 2.88 1cdqA9 ASN 18 HB3 -0.05 -0.01 0.18 -0.04 2.79 2.88 1cdqA9 ASN 18 HD21 -0.03 0.02 -0.09 -0.04 7.03 6.89 1cdqA9 ASN 18 HD22 -0.03 -0.02 -0.04 -0.04 7.74 7.60 1cdqA9 CYS 19 H -0.16 0.23 0.27 -0.55 8.50 8.29 1cdqA9 CYS 19 HA -0.33 0.21 0.87 -0.75 4.58 4.57 1cdqA9 CYS 19 HB2 -0.38 -0.01 0.08 -0.04 2.97 2.62 1cdqA9 CYS 19 HB3 -0.80 -0.11 0.16 -0.04 2.97 2.18 1cdqA9 SER 20 H 0.02 0.28 -0.03 -0.55 8.46 8.18 1cdqA9 SER 20 HA 0.24 0.04 0.88 -0.75 4.49 4.89 1cdqA9 SER 20 HB2 0.06 0.03 -0.00 -0.04 3.95 3.99 1cdqA9 SER 20 HB3 0.06 0.02 0.11 -0.04 3.93 4.08 1cdqA9 SER 21 H 0.08 0.16 0.12 -0.55 8.46 8.28 1cdqA9 SER 21 HA 0.02 0.03 0.33 -0.75 4.49 4.11 1cdqA9 SER 21 HB2 0.06 -0.07 -0.41 -0.04 3.95 3.49 1cdqA9 SER 21 HB3 0.08 0.16 0.25 -0.04 3.93 4.37 1cdqA9 ASP 22 H 0.06 -0.16 -0.50 -0.55 8.40 7.26 1cdqA9 ASP 22 HA -0.26 0.01 0.20 -0.75 4.63 3.82 1cdqA9 ASP 22 HB2 -0.33 0.06 -0.57 -0.04 2.71 1.82 1cdqA9 ASP 22 HB3 -0.87 -0.04 0.13 -0.04 2.70 1.88 1cdqA9 PHE 23 H -0.02 -0.02 -0.09 -0.55 8.34 7.66 1cdqA9 PHE 23 HA -0.06 0.12 0.27 -0.75 4.62 4.19 1cdqA9 PHE 23 HB2 -0.02 0.12 0.12 -0.04 3.15 3.33 1cdqA9 PHE 23 HB3 0.00 -0.01 -0.02 -0.04 3.06 2.99 1cdqA9 PHE 23 HD2 -0.06 -0.17 -0.70 -0.04 7.28 6.31 1cdqA9 PHE 23 HE2 -0.11 0.09 -0.17 -0.04 7.38 7.14 1cdqA9 PHE 23 HZ -0.08 -0.01 -0.10 -0.04 7.32 7.09 1cdqA9 ASP 24 H 0.22 0.33 0.16 -0.55 8.40 8.55 1cdqA9 ASP 24 HA 0.05 0.06 0.40 -0.75 4.63 4.39 1cdqA9 ASP 24 HB2 0.04 -0.15 -0.24 -0.04 2.71 2.33 1cdqA9 ASP 24 HB3 0.06 0.11 0.39 -0.04 2.70 3.22 1cdqA9 ALA 25 H 0.17 0.18 -0.62 -0.55 8.40 7.58 1cdqA9 ALA 25 HA 0.01 0.47 1.04 -0.75 4.34 5.11 1cdqA9 ALA 25 HB3 0.16 -0.06 -0.21 -0.04 1.41 1.26 1cdqA9 CYS 26 H -0.01 0.28 0.09 -0.55 8.50 8.32 1cdqA9 CYS 26 HA 0.06 -0.02 0.51 -0.75 4.58 4.37 1cdqA9 CYS 26 HB2 -0.06 -0.05 0.11 -0.04 2.97 2.93 1cdqA9 CYS 26 HB3 -0.00 0.03 0.06 -0.04 2.97 3.01 1cdqA9 LEU 27 H 0.14 0.28 0.35 -0.55 8.37 8.59 1cdqA9 LEU 27 HA 0.02 0.15 0.79 -0.75 4.35 4.56 1cdqA9 LEU 27 HB2 0.26 -0.04 -0.11 -0.04 1.64 1.71 1cdqA9 LEU 27 HB3 0.29 0.35 0.09 -0.04 1.64 2.34 1cdqA9 LEU 27 HG 0.00 -0.04 -0.36 -0.04 1.64 1.21 1cdqA9 LEU 27 HD13 -0.29 -0.04 -0.21 -0.04 0.93 0.35 1cdqA9 LEU 27 HD23 -0.06 0.01 -0.11 -0.04 0.89 0.69 1cdqA9 ILE 28 H -0.00 0.36 0.06 -0.55 8.25 8.11 1cdqA9 ILE 28 HA 0.04 0.20 0.97 -0.75 4.18 4.63 1cdqA9 ILE 28 HB -0.07 -0.09 -0.02 -0.04 1.89 1.68 1cdqA9 ILE 28 HG12 0.01 -0.07 -0.02 -0.04 1.49 1.36 1cdqA9 ILE 28 HG13 0.01 0.11 -0.26 -0.04 1.21 1.03 1cdqA9 ILE 28 HG23 0.01 -0.05 0.18 -0.04 0.93 1.03 1cdqA9 ILE 28 HD13 -0.08 -0.06 -0.05 -0.04 0.88 0.65 1cdqA9 THR 29 H 0.08 0.44 0.07 -0.55 8.28 8.32 1cdqA9 THR 29 HA 0.03 0.39 0.71 -0.75 4.39 4.76 1cdqA9 THR 29 HB 0.10 0.10 0.08 -0.04 4.32 4.56 1cdqA9 THR 29 HG23 0.01 -0.06 -0.31 -0.04 1.22 0.83 1cdqA9 LYS 30 H 0.03 0.14 -0.06 -0.55 8.42 7.99 1cdqA9 LYS 30 HA 0.07 0.10 0.81 -0.75 4.32 4.55 1cdqA9 LYS 30 HB2 0.02 -0.04 0.13 -0.04 1.87 1.94 1cdqA9 LYS 30 HB3 0.03 0.10 0.06 -0.04 1.79 1.94 1cdqA9 LYS 30 HG2 0.03 0.16 -0.49 -0.04 1.46 1.12 1cdqA9 LYS 30 HG3 0.02 0.02 -0.21 -0.04 1.46 1.25 1cdqA9 LYS 30 HD2 0.02 0.04 -0.05 -0.04 1.69 1.66 1cdqA9 LYS 30 HD3 0.02 -0.05 -0.05 -0.04 1.68 1.56 1cdqA9 LYS 30 HE2 0.02 -0.07 -0.07 -0.04 2.99 2.82 1cdqA9 LYS 30 HE3 0.02 0.07 -0.09 -0.04 2.99 2.94 1cdqA9 ALA 31 H 0.16 0.34 0.04 -0.55 8.40 8.40 1cdqA9 ALA 31 HA 0.05 0.22 0.60 -0.75 4.34 4.47 1cdqA9 ALA 31 HB3 0.16 0.01 0.12 -0.04 1.41 1.65 1cdqA9 GLY 32 H 0.05 0.15 0.16 -0.55 8.43 8.25 1cdqA9 GLY 32 HA2 0.03 0.07 0.34 -0.51 4.01 3.94 1cdqA9 GLY 32 HA3 0.03 -0.05 0.40 -0.51 4.01 3.89 1cdqA9 LEU 33 H 0.03 0.08 -0.04 -0.55 8.37 7.90 1cdqA9 LEU 33 HA 0.01 0.27 0.80 -0.75 4.35 4.69 1cdqA9 LEU 33 HB2 0.01 -0.03 0.10 -0.04 1.64 1.69 1cdqA9 LEU 33 HB3 0.01 0.01 0.18 -0.04 1.64 1.79 1cdqA9 LEU 33 HG 0.01 0.11 -0.34 -0.04 1.64 1.38 1cdqA9 LEU 33 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 1cdqA9 LEU 33 HD23 0.01 0.00 0.00 -0.04 0.89 0.86 1cdqA9 GLN 34 H 0.04 0.26 -0.73 -0.55 8.47 7.50 1cdqA9 GLN 34 HA -0.06 0.17 0.71 -0.75 4.36 4.42 1cdqA9 GLN 34 HB2 0.07 -0.13 -0.24 -0.04 2.15 1.80 1cdqA9 GLN 34 HB3 0.14 -0.04 -0.07 -0.04 2.02 2.02 1cdqA9 GLN 34 HG2 -0.23 0.20 0.07 -0.04 2.40 2.40 1cdqA9 GLN 34 HG3 -0.04 0.04 0.05 -0.04 2.39 2.39 1cdqA9 GLN 34 HE21 0.10 -0.07 -0.06 -0.04 6.97 6.90 1cdqA9 GLN 34 HE22 0.16 0.01 -0.02 -0.04 7.69 7.80 1cdqA9 VAL 35 H -0.12 0.14 -0.15 -0.55 8.24 7.57 1cdqA9 VAL 35 HA 0.02 0.12 0.64 -0.75 4.13 4.16 1cdqA9 VAL 35 HB -0.07 0.08 -0.32 -0.04 2.12 1.76 1cdqA9 VAL 35 HG13 0.00 0.02 -0.05 -0.04 0.97 0.89 1cdqA9 VAL 35 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.81 1cdqA9 TYR 36 H 0.13 0.55 0.06 -0.55 8.29 8.49 1cdqA9 TYR 36 HA 0.04 0.18 0.83 -0.75 4.56 4.86 1cdqA9 TYR 36 HB2 0.01 -0.09 0.03 -0.04 3.06 2.97 1cdqA9 TYR 36 HB3 0.06 0.01 0.03 -0.04 2.98 3.03 1cdqA9 TYR 36 HD2 0.04 -0.02 -0.21 -0.04 7.15 6.92 1cdqA9 TYR 36 HE2 0.03 -0.02 -0.10 -0.04 6.85 6.72 1cdqA9 ASN 37 H 0.04 0.19 -0.05 -0.55 8.53 8.16 1cdqA9 ASN 37 HA 0.09 0.14 0.81 -0.75 4.76 5.05 1cdqA9 ASN 37 HB2 0.05 -0.09 0.22 -0.04 2.88 3.02 1cdqA9 ASN 37 HB3 0.09 0.20 0.16 -0.04 2.79 3.21 1cdqA9 ASN 37 HD21 -0.00 -0.06 -0.01 -0.04 7.03 6.91 1cdqA9 ASN 37 HD22 -0.02 -0.01 -0.11 -0.04 7.74 7.56 1cdqA9 LYS 38 H 0.16 0.45 0.32 -0.55 8.42 8.79 1cdqA9 LYS 38 HA 0.10 0.09 0.87 -0.75 4.32 4.62 1cdqA9 LYS 38 HB2 0.27 -0.05 -0.25 -0.04 1.87 1.80 1cdqA9 LYS 38 HB3 0.35 0.09 -0.09 -0.04 1.79 2.10 1cdqA9 LYS 38 HG2 0.09 -0.11 0.13 -0.04 1.46 1.53 1cdqA9 LYS 38 HG3 0.13 0.08 0.02 -0.04 1.46 1.66 1cdqA9 LYS 38 HD2 0.17 0.02 -0.02 -0.04 1.69 1.83 1cdqA9 LYS 38 HD3 0.13 0.01 -0.02 -0.04 1.68 1.75 1cdqA9 LYS 38 HE2 0.30 -0.03 -0.15 -0.04 2.99 3.06 1cdqA9 LYS 38 HE3 0.39 -0.01 -0.08 -0.04 2.99 3.24 1cdqA9 CYS 39 H -0.01 0.12 0.12 -0.55 8.50 8.19 1cdqA9 CYS 39 HA 0.08 -0.12 0.59 -0.75 4.58 4.38 1cdqA9 CYS 39 HB2 -0.40 0.03 0.03 -0.04 2.97 2.58 1cdqA9 CYS 39 HB3 -0.29 -0.04 0.08 -0.04 2.97 2.69 1cdqA9 TRP 40 H 0.33 0.39 0.30 -0.55 7.97 8.44 1cdqA9 TRP 40 HA 0.27 0.14 0.70 -0.75 4.62 4.98 1cdqA9 TRP 40 HB2 0.10 0.03 -0.32 -0.04 3.23 3.00 1cdqA9 TRP 40 HB3 0.09 0.03 -0.14 -0.04 3.23 3.17 1cdqA9 TRP 40 HD1 0.05 0.26 -0.08 -0.04 7.22 7.40 1cdqA9 TRP 40 HE1 0.07 0.06 -0.01 -0.04 10.20 10.28 1cdqA9 TRP 40 HE3 0.08 0.07 -0.12 -0.04 7.59 7.57 1cdqA9 TRP 40 HZ2 -0.05 0.35 0.22 -0.04 7.44 7.92 1cdqA9 TRP 40 HZ3 0.01 0.00 -0.04 -0.04 7.13 7.06 1cdqA9 TRP 40 HH2 -0.05 -0.03 0.02 -0.04 7.19 7.09 1cdqA9 LYS 41 H -0.11 0.15 0.12 -0.55 8.42 8.02 1cdqA9 LYS 41 HA 0.04 0.36 0.76 -0.75 4.32 4.73 1cdqA9 LYS 41 HB2 -0.47 0.10 0.09 -0.04 1.87 1.55 1cdqA9 LYS 41 HB3 -0.76 -0.28 -0.02 -0.04 1.79 0.68 1cdqA9 LYS 41 HG2 -0.17 0.13 0.11 -0.04 1.46 1.49 1cdqA9 LYS 41 HG3 -0.32 0.07 -0.45 -0.04 1.46 0.72 1cdqA9 LYS 41 HD2 -0.87 -0.06 -0.04 -0.04 1.69 0.68 1cdqA9 LYS 41 HD3 -0.22 0.00 -0.04 -0.04 1.68 1.38 1cdqA9 LYS 41 HE2 -0.23 -0.09 -0.11 -0.04 2.99 2.51 1cdqA9 LYS 41 HE3 -0.17 0.09 -0.08 -0.04 2.99 2.80 1cdqA9 PHE 42 H 0.13 0.29 0.16 -0.55 8.34 8.38 1cdqA9 PHE 42 HA 0.07 0.15 0.50 -0.75 4.62 4.58 1cdqA9 PHE 42 HB2 0.02 0.08 0.02 -0.04 3.15 3.23 1cdqA9 PHE 42 HB3 -0.01 -0.01 0.04 -0.04 3.06 3.04 1cdqA9 PHE 42 HD2 0.04 -0.01 0.01 -0.04 7.28 7.27 1cdqA9 PHE 42 HE2 0.05 0.01 0.00 -0.04 7.38 7.40 1cdqA9 PHE 42 HZ 0.05 0.01 0.00 -0.04 7.32 7.34 1cdqA9 GLU 43 H -0.14 0.05 -0.11 -0.55 8.60 7.85 1cdqA9 GLU 43 HA -0.19 0.17 0.50 -0.75 4.29 4.02 1cdqA9 GLU 43 HB2 -0.07 0.02 0.06 -0.04 2.09 2.06 1cdqA9 GLU 43 HB3 -0.31 -0.03 0.02 -0.04 1.99 1.64 1cdqA9 GLU 43 HG2 0.11 0.01 -0.04 -0.04 2.34 2.39 1cdqA9 GLU 43 HG3 0.22 0.01 -0.14 -0.04 2.34 2.39 1cdqA9 HIS 44 H -0.14 0.06 -0.60 -0.55 8.41 7.18 1cdqA9 HIS 44 HA 0.06 0.18 0.72 -0.75 4.63 4.84 1cdqA9 HIS 44 HB2 0.52 0.02 0.04 -0.04 3.26 3.81 1cdqA9 HIS 44 HB3 0.30 0.04 0.14 -0.04 3.20 3.64 1cdqA9 HIS 44 HD2 -0.28 0.04 0.02 -0.04 6.97 6.70 1cdqA9 HIS 44 HE1 -0.06 0.03 -0.08 -0.04 7.75 7.60 1cdqA9 CYS 45 H 0.02 0.29 -0.76 -0.55 8.50 7.51 1cdqA9 CYS 45 HA -0.20 0.10 0.73 -0.75 4.58 4.46 1cdqA9 CYS 45 HB2 0.25 0.09 0.10 -0.04 2.97 3.37 1cdqA9 CYS 45 HB3 0.13 0.06 0.24 -0.04 2.97 3.35 1cdqA9 ASN 46 H -0.42 0.21 0.05 -0.55 8.53 7.82 1cdqA9 ASN 46 HA 0.18 0.26 0.67 -0.75 4.76 5.12 1cdqA9 ASN 46 HB2 -0.03 -0.21 -0.06 -0.04 2.88 2.54 1cdqA9 ASN 46 HB3 0.06 0.03 0.12 -0.04 2.79 2.95 1cdqA9 ASN 46 HD21 -0.07 0.06 -0.13 -0.04 7.03 6.86 1cdqA9 ASN 46 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.66 1cdqA9 PHE 47 H 0.23 0.25 0.10 -0.55 8.34 8.38 1cdqA9 PHE 47 HA 0.03 0.16 0.67 -0.75 4.62 4.72 1cdqA9 PHE 47 HB2 0.10 0.00 0.19 -0.04 3.15 3.40 1cdqA9 PHE 47 HB3 0.03 0.04 0.28 -0.04 3.06 3.37 1cdqA9 PHE 47 HD2 0.10 -0.01 0.07 -0.04 7.28 7.39 1cdqA9 PHE 47 HE2 0.02 0.02 0.03 -0.04 7.38 7.41 1cdqA9 PHE 47 HZ 0.03 -0.01 0.01 -0.04 7.32 7.31 1cdqA9 ASN 48 H -0.19 0.15 -0.61 -0.55 8.53 7.33 1cdqA9 ASN 48 HA -0.01 0.14 0.49 -0.75 4.76 4.62 1cdqA9 ASN 48 HB2 0.05 0.23 -0.10 -0.04 2.88 3.02 1cdqA9 ASN 48 HB3 0.01 -0.06 -0.14 -0.04 2.79 2.55 1cdqA9 ASN 48 HD21 0.01 0.02 -0.01 -0.04 7.03 7.01 1cdqA9 ASN 48 HD22 0.03 0.06 0.05 -0.04 7.74 7.84 1cdqA9 ASP 49 H -0.10 0.06 0.02 -0.55 8.40 7.83 1cdqA9 ASP 49 HA 0.03 0.15 0.49 -0.75 4.63 4.55 1cdqA9 ASP 49 HB2 -0.01 -0.12 -0.01 -0.04 2.71 2.53 1cdqA9 ASP 49 HB3 0.28 0.13 0.19 -0.04 2.70 3.26 1cdqA9 VAL 50 H -0.37 -0.09 -0.13 -0.55 8.24 7.10 1cdqA9 VAL 50 HA -0.46 0.26 0.90 -0.75 4.13 4.07 1cdqA9 VAL 50 HB -1.03 0.03 0.16 -0.04 2.12 1.24 1cdqA9 VAL 50 HG13 -0.79 0.01 -0.14 -0.04 0.97 0.01 1cdqA9 VAL 50 HG23 -1.66 0.04 -0.00 -0.04 0.95 -0.71 1cdqA9 THR 51 H -0.37 -0.04 -0.02 -0.55 8.28 7.30 1cdqA9 THR 51 HA -0.20 0.10 0.34 -0.75 4.39 3.87 1cdqA9 THR 51 HB -0.06 0.20 -0.00 -0.04 4.32 4.42 1cdqA9 THR 51 HG23 -0.33 -0.00 0.00 -0.04 1.22 0.85 1cdqA9 THR 52 H -0.08 0.13 -0.25 -0.55 8.28 7.53 1cdqA9 THR 52 HA -0.01 0.13 0.52 -0.75 4.39 4.27 1cdqA9 THR 52 HB -0.00 0.07 0.06 -0.04 4.32 4.40 1cdqA9 THR 52 HG23 -0.00 -0.01 0.02 -0.04 1.22 1.19 1cdqA9 ARG 53 H 0.03 0.06 -0.49 -0.55 8.46 7.50 1cdqA9 ARG 53 HA 0.06 0.05 0.39 -0.75 4.34 4.10 1cdqA9 ARG 53 HB2 0.38 0.09 0.18 -0.04 1.90 2.52 1cdqA9 ARG 53 HB3 0.43 -0.01 -0.00 -0.04 1.80 2.17 1cdqA9 ARG 53 HG2 0.07 -0.06 0.08 -0.04 1.67 1.72 1cdqA9 ARG 53 HG3 0.22 0.16 0.19 -0.04 1.67 2.21 1cdqA9 ARG 53 HD2 -0.04 0.01 0.09 -0.04 3.22 3.23 1cdqA9 ARG 53 HD3 -0.04 -0.02 0.04 -0.04 3.22 3.16 1cdqA9 LEU 54 H 0.01 0.44 -0.27 -0.55 8.37 8.00 1cdqA9 LEU 54 HA 0.01 0.12 0.50 -0.75 4.35 4.22 1cdqA9 LEU 54 HB2 -0.19 -0.01 -0.01 -0.04 1.64 1.39 1cdqA9 LEU 54 HB3 -0.25 -0.03 0.07 -0.04 1.64 1.39 1cdqA9 LEU 54 HG 0.08 -0.01 0.03 -0.04 1.64 1.70 1cdqA9 LEU 54 HD13 -0.37 -0.02 -0.08 -0.04 0.93 0.42 1cdqA9 LEU 54 HD23 0.15 0.01 -0.09 -0.04 0.89 0.91 1cdqA9 ARG 55 H -0.01 0.20 -1.17 -0.55 8.46 6.92 1cdqA9 ARG 55 HA -0.01 0.01 0.31 -0.75 4.34 3.89 1cdqA9 ARG 55 HB2 0.00 -0.10 0.15 -0.04 1.90 1.91 1cdqA9 ARG 55 HB3 0.00 0.04 -0.09 -0.04 1.80 1.71 1cdqA9 ARG 55 HG2 -0.00 0.01 -0.58 -0.04 1.67 1.06 1cdqA9 ARG 55 HG3 -0.01 0.01 -0.02 -0.04 1.67 1.62 1cdqA9 ARG 55 HD2 0.01 -0.06 0.02 -0.04 3.22 3.14 1cdqA9 ARG 55 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 1cdqA9 GLU 56 H -0.08 0.15 -0.59 -0.55 8.60 7.53 1cdqA9 GLU 56 HA -0.03 0.13 0.82 -0.75 4.29 4.46 1cdqA9 GLU 56 HB2 -0.17 -0.03 -0.12 -0.04 2.09 1.73 1cdqA9 GLU 56 HB3 -0.08 -0.13 -0.12 -0.04 1.99 1.62 1cdqA9 GLU 56 HG2 -0.06 0.19 -0.21 -0.04 2.34 2.22 1cdqA9 GLU 56 HG3 -0.23 -0.01 -0.08 -0.04 2.34 1.98 1cdqA9 ASN 57 H -0.01 0.06 0.03 -0.55 8.53 8.06 1cdqA9 ASN 57 HA 0.03 0.22 0.89 -0.75 4.76 5.15 1cdqA9 ASN 57 HB2 0.02 0.01 0.04 -0.04 2.88 2.92 1cdqA9 ASN 57 HB3 0.05 -0.03 0.06 -0.04 2.79 2.83 1cdqA9 ASN 57 HD21 0.02 0.29 -0.22 -0.04 7.03 7.09 1cdqA9 ASN 57 HD22 0.05 -0.03 -0.07 -0.04 7.74 7.64 1cdqA9 GLU 58 H 0.03 0.09 0.13 -0.55 8.60 8.30 1cdqA9 GLU 58 HA 0.07 0.08 0.44 -0.75 4.29 4.12 1cdqA9 GLU 58 HB2 0.04 -0.10 0.28 -0.04 2.09 2.26 1cdqA9 GLU 58 HB3 0.04 0.08 0.09 -0.04 1.99 2.16 1cdqA9 GLU 58 HG2 0.05 -0.01 0.08 -0.04 2.34 2.41 1cdqA9 GLU 58 HG3 0.03 -0.01 0.14 -0.04 2.34 2.46 1cdqA9 LEU 59 H 0.03 0.31 0.19 -0.55 8.37 8.35 1cdqA9 LEU 59 HA 0.01 0.18 0.23 -0.75 4.35 4.02 1cdqA9 LEU 59 HB2 -0.06 -0.08 -0.26 -0.04 1.64 1.20 1cdqA9 LEU 59 HB3 -0.03 0.09 -0.30 -0.04 1.64 1.36 1cdqA9 LEU 59 HG -0.10 0.29 -0.21 -0.04 1.64 1.58 1cdqA9 LEU 59 HD13 -0.21 -0.03 -0.21 -0.04 0.93 0.45 1cdqA9 LEU 59 HD23 -0.15 -0.02 -0.49 -0.04 0.89 0.19 1cdqA9 THR 60 H 0.00 0.38 0.01 -0.55 8.28 8.13 1cdqA9 THR 60 HA -0.09 0.09 0.65 -0.75 4.39 4.29 1cdqA9 THR 60 HB -0.05 0.03 0.08 -0.04 4.32 4.33 1cdqA9 THR 60 HG23 -0.03 0.01 -0.00 -0.04 1.22 1.15 1cdqA9 TYR 61 H -0.16 0.22 0.14 -0.55 8.29 7.94 1cdqA9 TYR 61 HA -0.11 0.11 0.51 -0.75 4.56 4.32 1cdqA9 TYR 61 HB2 -0.33 -0.00 -0.11 -0.04 3.06 2.58 1cdqA9 TYR 61 HB3 -0.34 0.02 -0.06 -0.04 2.98 2.56 1cdqA9 TYR 61 HD2 -0.33 0.06 -0.10 -0.04 7.15 6.73 1cdqA9 TYR 61 HE2 -0.30 0.02 -0.22 -0.04 6.85 6.31 1cdqA9 TYR 62 H 0.07 0.35 0.01 -0.55 8.29 8.16 1cdqA9 TYR 62 HA -0.16 0.15 0.94 -0.75 4.56 4.73 1cdqA9 TYR 62 HB2 -0.12 0.01 -0.10 -0.04 3.06 2.81 1cdqA9 TYR 62 HB3 -0.09 0.03 0.18 -0.04 2.98 3.06 1cdqA9 TYR 62 HD2 -0.09 -0.06 0.06 -0.04 7.15 7.02 1cdqA9 TYR 62 HE2 -0.04 -0.05 0.01 -0.04 6.85 6.74 1cdqA9 CYS 63 H 0.06 0.13 0.05 -0.55 8.50 8.19 1cdqA9 CYS 63 HA -0.08 0.31 0.56 -0.75 4.58 4.62 1cdqA9 CYS 63 HB2 0.16 -0.02 0.03 -0.04 2.97 3.10 1cdqA9 CYS 63 HB3 0.08 -0.00 -0.08 -0.04 2.97 2.93 1cdqA9 CYS 64 H -0.13 0.30 0.17 -0.55 8.50 8.29 1cdqA9 CYS 64 HA -0.32 0.18 0.72 -0.75 4.58 4.42 1cdqA9 CYS 64 HB2 -0.33 0.14 -0.25 -0.04 2.97 2.50 1cdqA9 CYS 64 HB3 -0.14 -0.19 -0.01 -0.04 2.97 2.59 1cdqA9 LYS 65 H -0.11 0.19 0.06 -0.55 8.42 8.00 1cdqA9 LYS 65 HA -0.07 0.25 0.91 -0.75 4.32 4.66 1cdqA9 LYS 65 HB2 -0.15 -0.04 0.03 -0.04 1.87 1.68 1cdqA9 LYS 65 HB3 -0.08 -0.01 0.28 -0.04 1.79 1.94 1cdqA9 LYS 65 HG2 -0.09 -0.02 0.15 -0.04 1.46 1.47 1cdqA9 LYS 65 HG3 -0.14 0.23 0.17 -0.04 1.46 1.68 1cdqA9 LYS 65 HD2 -0.19 -0.02 0.02 -0.04 1.69 1.46 1cdqA9 LYS 65 HD3 -0.25 -0.02 0.01 -0.04 1.68 1.39 1cdqA9 LYS 65 HE2 -0.39 -0.02 -0.27 -0.04 2.99 2.27 1cdqA9 LYS 65 HE3 -0.38 -0.01 -0.07 -0.04 2.99 2.48 1cdqA9 LYS 66 H -0.04 0.12 -0.07 -0.55 8.42 7.87 1cdqA9 LYS 66 HA -0.01 0.21 0.80 -0.75 4.32 4.57 1cdqA9 LYS 66 HB2 0.02 -0.09 -0.11 -0.04 1.87 1.66 1cdqA9 LYS 66 HB3 0.04 0.12 -0.16 -0.04 1.79 1.75 1cdqA9 LYS 66 HG2 -0.01 0.23 -0.35 -0.04 1.46 1.30 1cdqA9 LYS 66 HG3 0.02 -0.01 -0.12 -0.04 1.46 1.31 1cdqA9 LYS 66 HD2 0.03 0.02 -0.02 -0.04 1.69 1.68 1cdqA9 LYS 66 HD3 0.01 -0.04 0.08 -0.04 1.68 1.69 1cdqA9 LYS 66 HE2 0.01 -0.01 0.02 -0.04 2.99 2.98 1cdqA9 LYS 66 HE3 -0.00 0.07 0.06 -0.04 2.99 3.07 1cdqA9 ASP 67 H -0.00 0.19 0.06 -0.55 8.40 8.10 1cdqA9 ASP 67 HA -0.03 -0.19 0.46 -0.75 4.63 4.11 1cdqA9 ASP 67 HB2 -0.00 0.03 0.21 -0.04 2.71 2.91 1cdqA9 ASP 67 HB3 -0.03 0.04 0.09 -0.04 2.70 2.76 1cdqA9 LEU 68 H -0.04 0.20 0.45 -0.55 8.37 8.42 1cdqA9 LEU 68 HA -0.07 -0.13 0.48 -0.75 4.35 3.88 1cdqA9 LEU 68 HB2 0.08 0.24 0.48 -0.04 1.64 2.39 1cdqA9 LEU 68 HB3 0.05 -0.08 0.05 -0.04 1.64 1.62 1cdqA9 LEU 68 HG -0.12 -0.19 -0.75 -0.04 1.64 0.54 1cdqA9 LEU 68 HD13 -0.07 -0.01 -0.09 -0.04 0.93 0.72 1cdqA9 LEU 68 HD23 -0.64 -0.01 -0.24 -0.04 0.89 -0.04 1cdqA9 CYS 69 H 0.04 -0.02 0.16 -0.55 8.50 8.13 1cdqA9 CYS 69 HA 0.24 0.27 0.81 -0.75 4.58 5.15 1cdqA9 CYS 69 HB2 0.03 -0.00 -0.10 -0.04 2.97 2.85 1cdqA9 CYS 69 HB3 -0.07 -0.07 0.03 -0.04 2.97 2.82 1cdqA9 ASN 70 H 0.01 -0.12 0.03 -0.55 8.53 7.91 1cdqA9 ASN 70 HA -0.30 0.17 0.52 -0.75 4.76 4.39 1cdqA9 ASN 70 HB2 -0.02 0.13 -0.04 -0.04 2.88 2.91 1cdqA9 ASN 70 HB3 -0.04 -0.05 -0.24 -0.04 2.79 2.42 1cdqA9 ASN 70 HD21 0.10 0.08 0.12 -0.04 7.03 7.29 1cdqA9 ASN 70 HD22 0.22 0.03 0.11 -0.04 7.74 8.06 1cdqA9 PHE 71 H -1.31 0.44 -0.17 -0.55 8.34 6.76 1cdqA9 PHE 71 HA -0.19 0.19 0.61 -0.75 4.62 4.48 1cdqA9 PHE 71 HB2 -0.08 -0.10 0.03 -0.04 3.15 2.96 1cdqA9 PHE 71 HB3 -0.03 0.04 -0.13 -0.04 3.06 2.90 1cdqA9 PHE 71 HD2 0.05 -0.02 -0.40 -0.04 7.28 6.87 1cdqA9 PHE 71 HE2 0.04 0.07 -0.11 -0.04 7.38 7.34 1cdqA9 PHE 71 HZ 0.06 -0.03 -0.02 -0.04 7.32 7.28 1cdqA9 ASN 72 H 0.15 0.17 0.01 -0.55 8.53 8.31 1cdqA9 ASN 72 HA 0.06 0.15 0.60 -0.75 4.76 4.82 1cdqA9 ASN 72 HB2 0.00 -0.03 0.15 -0.04 2.88 2.96 1cdqA9 ASN 72 HB3 0.03 0.03 0.25 -0.04 2.79 3.06 1cdqA9 ASN 72 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 1cdqA9 ASN 72 HD22 -0.00 0.04 0.02 -0.04 7.74 7.76 1cdqA9 GLU 73 H 0.22 0.35 -0.31 -0.55 8.60 8.31 1cdqA9 GLU 73 HA 0.14 0.09 0.35 -0.75 4.29 4.12 1cdqA9 GLU 73 HB2 0.26 -0.07 -0.50 -0.04 2.09 1.74 1cdqA9 GLU 73 HB3 0.36 -0.04 0.11 -0.04 1.99 2.37 1cdqA9 GLU 73 HG2 0.08 -0.11 0.12 -0.04 2.34 2.38 1cdqA9 GLU 73 HG3 0.06 0.28 0.24 -0.04 2.34 2.89 1cdqA9 GLN 74 H 0.05 0.16 0.11 -0.55 8.47 8.24 1cdqA9 GLN 74 HA 0.05 0.13 0.77 -0.75 4.36 4.55 1cdqA9 GLN 74 HB2 -0.03 0.05 0.10 -0.04 2.15 2.23 1cdqA9 GLN 74 HB3 0.10 0.04 0.02 -0.04 2.02 2.15 1cdqA9 GLN 74 HG2 -0.64 -0.09 -0.06 -0.04 2.40 1.57 1cdqA9 GLN 74 HG3 -0.26 -0.01 0.06 -0.04 2.39 2.15 1cdqA9 GLN 74 HE21 -0.32 -0.01 -0.22 -0.04 6.97 6.39 1cdqA9 GLN 74 HE22 -0.05 -0.05 -0.08 -0.04 7.69 7.47 1cdqA9 LEU 75 H -0.06 0.15 0.13 -0.55 8.37 8.04 1cdqA9 LEU 75 HA -0.13 -0.00 0.29 -0.75 4.35 3.75 1cdqA9 LEU 75 HB2 -0.03 0.22 -0.03 -0.04 1.64 1.75 1cdqA9 LEU 75 HB3 -0.08 -0.02 0.10 -0.04 1.64 1.60 1cdqA9 LEU 75 HG -0.02 -0.19 -0.53 -0.04 1.64 0.86 1cdqA9 LEU 75 HD13 -0.02 0.03 -0.10 -0.04 0.93 0.79 1cdqA9 LEU 75 HD23 -0.31 -0.00 -0.04 -0.04 0.89 0.50 1cdqA9 GLU 76 H 0.02 0.02 -0.64 -0.55 8.60 7.44 1cdqA9 GLU 76 HA 0.03 -0.03 0.19 -0.75 4.29 3.73 1cdqA9 GLU 76 HB2 -0.02 -0.08 -0.39 -0.04 2.09 1.56 1cdqA9 GLU 76 HB3 -0.01 0.05 0.16 -0.04 1.99 2.15 1cdqA9 GLU 76 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 1cdqA9 GLU 76 HG3 0.02 0.00 0.00 -0.04 2.34 2.32 1cdqA9 ASN 77 H 0.04 0.07 -0.21 -0.55 8.53 7.88 1cdqA9 ASN 77 HA 0.01 0.22 0.56 -0.75 4.76 4.80 1cdqA9 ASN 77 HB2 0.02 0.05 -0.21 -0.04 2.88 2.70 1cdqA9 ASN 77 HB3 0.01 -0.04 -0.02 -0.04 2.79 2.70 1cdqA9 ASN 77 HD21 -0.00 0.06 -0.42 -0.04 7.03 6.62 1cdqA9 ASN 77 HD22 -0.01 -0.08 -0.08 -0.04 7.74 7.54