============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 18 0.900 8.882 40.065 41.234 -99.200 -91.000 TYR 29 0.840 3.528 36.285 41.397 -99.200 -91.000 TYR 39 0.840 9.258 51.867 44.467 -99.200 -91.000 TYR 47 0.840 7.217 44.005 49.310 -99.200 -91.000 TYR 78 0.840 19.466 41.182 36.961 -99.200 -91.000 TYR 79 0.840 15.061 41.949 39.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cnoA1 ALA 1 HA 0.01 -0.07 0.21 -0.75 4.34 3.74 1cnoA1 ALA 1 HB3 0.01 -0.01 0.02 -0.04 1.41 1.38 1cnoA1 GLY 2 H 0.01 0.22 0.12 -0.55 8.43 8.24 1cnoA1 GLY 2 HA2 0.01 0.11 0.61 -0.51 4.01 4.23 1cnoA1 GLY 2 HA3 0.02 0.22 0.05 -0.51 4.01 3.79 1cnoA1 ASP 3 H 0.01 0.17 0.05 -0.55 8.40 8.08 1cnoA1 ASP 3 HA 0.01 0.17 0.77 -0.75 4.63 4.82 1cnoA1 ASP 3 HB2 -0.00 0.12 0.05 -0.04 2.71 2.84 1cnoA1 ASP 3 HB3 -0.01 -0.03 0.18 -0.04 2.70 2.80 1cnoA1 ILE 4 H 0.02 0.27 0.12 -0.55 8.25 8.11 1cnoA1 ILE 4 HA 0.07 0.13 0.28 -0.75 4.18 3.91 1cnoA1 ILE 4 HB 0.03 -0.05 0.13 -0.04 1.89 1.96 1cnoA1 ILE 4 HG12 0.05 0.15 -0.28 -0.04 1.49 1.37 1cnoA1 ILE 4 HG13 0.03 -0.02 -0.02 -0.04 1.21 1.16 1cnoA1 ILE 4 HG23 0.12 0.03 -0.12 -0.04 0.93 0.92 1cnoA1 ILE 4 HD13 0.02 0.02 0.02 -0.04 0.88 0.90 1cnoA1 GLU 5 H -0.01 0.10 -0.09 -0.55 8.60 8.06 1cnoA1 GLU 5 HA -0.06 0.14 0.35 -0.75 4.29 3.96 1cnoA1 GLU 5 HB2 -0.02 0.01 0.10 -0.04 2.09 2.14 1cnoA1 GLU 5 HB3 -0.03 -0.02 -0.00 -0.04 1.99 1.90 1cnoA1 GLU 5 HG2 -0.02 0.03 -0.03 -0.04 2.34 2.27 1cnoA1 GLU 5 HG3 -0.05 0.01 -0.02 -0.04 2.34 2.24 1cnoA1 ALA 6 H -0.04 0.06 -0.19 -0.55 8.40 7.69 1cnoA1 ALA 6 HA -0.06 0.09 0.47 -0.75 4.34 4.08 1cnoA1 ALA 6 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 1cnoA1 GLY 7 H -0.05 0.52 -0.25 -0.55 8.43 8.10 1cnoA1 GLY 7 HA2 -0.07 -0.04 0.17 -0.51 4.01 3.56 1cnoA1 GLY 7 HA3 -0.04 0.31 0.08 -0.51 4.01 3.85 1cnoA1 LYS 8 H -0.33 0.61 -0.04 -0.55 8.42 8.10 1cnoA1 LYS 8 HA -1.87 0.03 0.35 -0.75 4.32 2.08 1cnoA1 LYS 8 HB2 -0.54 0.02 0.08 -0.04 1.87 1.39 1cnoA1 LYS 8 HB3 -0.29 0.06 0.13 -0.04 1.79 1.65 1cnoA1 LYS 8 HG2 -0.35 -0.01 -0.18 -0.04 1.46 0.88 1cnoA1 LYS 8 HG3 -0.43 0.02 0.01 -0.04 1.46 1.03 1cnoA1 LYS 8 HD2 -0.11 -0.02 -0.04 -0.04 1.69 1.48 1cnoA1 LYS 8 HD3 -0.09 -0.01 -0.07 -0.04 1.68 1.47 1cnoA1 LYS 8 HE2 0.11 0.04 -0.02 -0.04 2.99 3.08 1cnoA1 LYS 8 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 1cnoA1 ALA 9 H -0.21 0.43 -0.24 -0.55 8.40 7.83 1cnoA1 ALA 9 HA -0.13 0.05 0.53 -0.75 4.34 4.03 1cnoA1 ALA 9 HB3 -0.08 0.01 0.11 -0.04 1.41 1.40 1cnoA1 LYS 10 H -0.12 0.61 -0.04 -0.55 8.42 8.31 1cnoA1 LYS 10 HA -0.04 0.02 0.47 -0.75 4.32 4.01 1cnoA1 LYS 10 HB2 -0.04 -0.01 0.13 -0.04 1.87 1.90 1cnoA1 LYS 10 HB3 -0.05 0.09 0.12 -0.04 1.79 1.92 1cnoA1 LYS 10 HG2 0.00 -0.05 0.01 -0.04 1.46 1.38 1cnoA1 LYS 10 HG3 0.00 -0.00 -0.02 -0.04 1.46 1.40 1cnoA1 LYS 10 HD2 -0.02 0.02 0.10 -0.04 1.69 1.75 1cnoA1 LYS 10 HD3 -0.01 -0.05 0.04 -0.04 1.68 1.62 1cnoA1 LYS 10 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 1cnoA1 LYS 10 HE3 -0.00 0.03 0.03 -0.04 2.99 3.01 1cnoA1 ALA 11 H -0.19 0.45 -0.42 -0.55 8.40 7.70 1cnoA1 ALA 11 HA 0.06 -0.02 0.30 -0.75 4.34 3.93 1cnoA1 ALA 11 HB3 -0.16 0.08 0.08 -0.04 1.41 1.36 1cnoA1 ALA 12 H -0.05 0.43 -0.46 -0.55 8.40 7.77 1cnoA1 ALA 12 HA 0.01 0.02 0.44 -0.75 4.34 4.06 1cnoA1 ALA 12 HB3 -0.02 0.02 0.09 -0.04 1.41 1.47 1cnoA1 VAL 13 H 0.01 0.42 -0.21 -0.55 8.24 7.92 1cnoA1 VAL 13 HA 0.01 0.11 0.62 -0.75 4.13 4.12 1cnoA1 VAL 13 HB 0.00 -0.02 0.08 -0.04 2.12 2.14 1cnoA1 VAL 13 HG13 0.02 0.08 -0.04 -0.04 0.97 0.99 1cnoA1 VAL 13 HG23 -0.00 -0.01 0.10 -0.04 0.95 1.00 1cnoA1 CYS 14 H 0.08 0.41 -0.40 -0.55 8.50 8.04 1cnoA1 CYS 14 HA 0.08 0.14 0.68 -0.75 4.58 4.73 1cnoA1 CYS 14 HB2 0.29 0.19 0.11 -0.04 2.97 3.51 1cnoA1 CYS 14 HB3 0.23 -0.04 0.00 -0.04 2.97 3.12 1cnoA1 ALA 15 H 0.11 0.43 0.02 -0.55 8.40 8.41 1cnoA1 ALA 15 HA 0.16 0.13 0.07 -0.75 4.34 3.94 1cnoA1 ALA 15 HB3 0.09 0.03 -0.07 -0.04 1.41 1.41 1cnoA1 ALA 16 H 0.03 0.21 -0.42 -0.55 8.40 7.67 1cnoA1 ALA 16 HA 0.03 0.04 0.36 -0.75 4.34 4.01 1cnoA1 ALA 16 HB3 0.00 0.02 0.01 -0.04 1.41 1.41 1cnoA1 CYS 17 H -0.06 0.37 -0.23 -0.55 8.50 8.03 1cnoA1 CYS 17 HA 0.04 0.15 0.91 -0.75 4.58 4.92 1cnoA1 CYS 17 HB2 -0.47 0.11 0.12 -0.04 2.97 2.69 1cnoA1 CYS 17 HB3 -1.09 -0.01 -0.03 -0.04 2.97 1.79 1cnoA1 HIS 18 H -0.04 0.48 0.06 -0.55 8.41 8.36 1cnoA1 HIS 18 HA 0.01 0.19 0.52 -0.75 4.63 4.60 1cnoA1 HIS 18 HB2 -0.05 0.01 -0.09 -0.04 3.26 3.10 1cnoA1 HIS 18 HB3 -0.13 -0.05 0.04 -0.04 3.20 3.02 1cnoA1 HIS 18 HD2 -0.14 0.01 -0.00 -0.04 6.97 6.79 1cnoA1 HIS 18 HE1 -0.12 -0.03 -0.05 -0.04 7.75 7.50 1cnoA1 GLY 19 H 0.08 0.25 -0.50 -0.55 8.43 7.72 1cnoA1 GLY 19 HA2 0.08 0.03 0.34 -0.51 4.01 3.95 1cnoA1 GLY 19 HA3 0.09 0.39 0.47 -0.51 4.01 4.46 1cnoA1 GLN 20 H 0.08 0.17 0.13 -0.55 8.47 8.31 1cnoA1 GLN 20 HA 0.12 0.08 0.39 -0.75 4.36 4.20 1cnoA1 GLN 20 HB2 0.06 0.01 0.10 -0.04 2.15 2.28 1cnoA1 GLN 20 HB3 0.06 -0.00 0.08 -0.04 2.02 2.12 1cnoA1 GLN 20 HG2 0.08 0.03 -0.04 -0.04 2.40 2.43 1cnoA1 GLN 20 HG3 0.06 -0.00 0.05 -0.04 2.39 2.46 1cnoA1 GLN 20 HE21 0.03 -0.00 -0.03 -0.04 6.97 6.93 1cnoA1 GLN 20 HE22 0.05 0.01 -0.10 -0.04 7.69 7.60 1cnoA1 ASN 21 H 0.09 0.07 -0.20 -0.55 8.53 7.94 1cnoA1 ASN 21 HA 0.07 0.23 0.80 -0.75 4.76 5.11 1cnoA1 ASN 21 HB2 0.04 0.00 0.15 -0.04 2.88 3.02 1cnoA1 ASN 21 HB3 0.05 -0.01 0.01 -0.04 2.79 2.80 1cnoA1 ASN 21 HD21 0.03 0.08 -0.03 -0.04 7.03 7.07 1cnoA1 ASN 21 HD22 0.03 -0.02 0.01 -0.04 7.74 7.72 1cnoA1 GLY 22 H 0.18 0.39 -0.48 -0.55 8.43 7.98 1cnoA1 GLY 22 HA2 0.19 0.08 0.26 -0.51 4.01 4.04 1cnoA1 GLY 22 HA3 0.15 0.05 0.52 -0.51 4.01 4.22 1cnoA1 ILE 23 H 0.08 -0.06 -0.35 -0.55 8.25 7.38 1cnoA1 ILE 23 HA 0.05 0.08 0.86 -0.75 4.18 4.42 1cnoA1 ILE 23 HB 0.04 -0.11 0.01 -0.04 1.89 1.79 1cnoA1 ILE 23 HG12 0.04 -0.03 -0.28 -0.04 1.49 1.17 1cnoA1 ILE 23 HG13 0.03 0.06 -0.19 -0.04 1.21 1.06 1cnoA1 ILE 23 HG23 0.03 0.06 -0.06 -0.04 0.93 0.92 1cnoA1 ILE 23 HD13 0.03 0.03 -0.18 -0.04 0.88 0.71 1cnoA1 SER 24 H 0.07 0.11 -0.03 -0.55 8.46 8.07 1cnoA1 SER 24 HA 0.08 0.07 0.38 -0.75 4.49 4.26 1cnoA1 SER 24 HB2 0.12 -0.08 0.15 -0.04 3.95 4.10 1cnoA1 SER 24 HB3 0.12 0.04 -0.10 -0.04 3.93 3.96 1cnoA1 GLN 25 H 0.05 0.08 0.15 -0.55 8.47 8.21 1cnoA1 GLN 25 HA 0.01 0.19 0.78 -0.75 4.36 4.59 1cnoA1 GLN 25 HB2 0.02 -0.01 0.12 -0.04 2.15 2.24 1cnoA1 GLN 25 HB3 -0.00 -0.02 0.02 -0.04 2.02 1.98 1cnoA1 GLN 25 HG2 0.01 0.02 0.00 -0.04 2.40 2.39 1cnoA1 GLN 25 HG3 0.03 0.03 -0.17 -0.04 2.39 2.23 1cnoA1 GLN 25 HE21 0.02 -0.02 0.00 -0.04 6.97 6.93 1cnoA1 GLN 25 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 1cnoA1 VAL 26 H 0.00 0.04 0.16 -0.55 8.24 7.88 1cnoA1 VAL 26 HA -0.14 0.13 0.57 -0.75 4.13 3.94 1cnoA1 VAL 26 HB -0.34 0.08 0.23 -0.04 2.12 2.05 1cnoA1 VAL 26 HG13 -0.84 -0.08 -0.05 -0.04 0.97 -0.04 1cnoA1 VAL 26 HG23 -0.15 0.01 0.07 -0.04 0.95 0.84 1cnoA1 PRO 27 HA -0.02 0.16 0.32 -0.51 4.44 4.39 1cnoA1 PRO 27 HB2 -0.03 0.00 0.05 -0.04 2.28 2.25 1cnoA1 PRO 27 HB3 -0.03 0.06 0.10 -0.04 2.02 2.11 1cnoA1 PRO 27 HG2 -0.08 -0.02 0.02 -0.04 2.03 1.91 1cnoA1 PRO 27 HG3 -0.05 0.03 0.08 -0.04 2.03 2.05 1cnoA1 PRO 27 HD2 -0.12 0.01 0.26 -0.04 3.68 3.79 1cnoA1 PRO 27 HD3 -0.06 0.32 0.30 -0.04 3.65 4.17 1cnoA1 ILE 28 H -0.20 0.02 -0.48 -0.55 8.25 7.04 1cnoA1 ILE 28 HA -0.00 0.21 0.83 -0.75 4.18 4.46 1cnoA1 ILE 28 HB -0.00 -0.04 0.09 -0.04 1.89 1.90 1cnoA1 ILE 28 HG12 -0.34 -0.05 -0.07 -0.04 1.49 1.00 1cnoA1 ILE 28 HG13 -0.29 0.08 -0.33 -0.04 1.21 0.63 1cnoA1 ILE 28 HG23 -0.06 -0.00 -0.11 -0.04 0.93 0.72 1cnoA1 ILE 28 HD13 -0.08 -0.01 -0.04 -0.04 0.88 0.70 1cnoA1 TYR 29 H -0.03 0.41 -0.14 -0.55 8.29 7.98 1cnoA1 TYR 29 HA -0.04 0.12 0.79 -0.75 4.56 4.68 1cnoA1 TYR 29 HB2 -0.08 0.06 0.18 -0.04 3.06 3.17 1cnoA1 TYR 29 HB3 -0.24 0.07 -0.07 -0.04 2.98 2.70 1cnoA1 TYR 29 HD2 -0.10 0.18 -0.05 -0.04 7.15 7.13 1cnoA1 TYR 29 HE2 -0.07 0.00 -0.02 -0.04 6.85 6.72 1cnoA1 PRO 30 HA 0.10 0.06 0.49 -0.51 4.44 4.58 1cnoA1 PRO 30 HB2 0.08 0.16 -0.06 -0.04 2.28 2.42 1cnoA1 PRO 30 HB3 0.10 -0.01 0.03 -0.04 2.02 2.10 1cnoA1 PRO 30 HG2 0.20 0.01 -0.02 -0.04 2.03 2.17 1cnoA1 PRO 30 HG3 0.14 -0.00 0.00 -0.04 2.03 2.13 1cnoA1 PRO 30 HD2 0.18 0.03 0.18 -0.04 3.68 4.04 1cnoA1 PRO 30 HD3 0.15 0.20 0.05 -0.04 3.65 4.01 1cnoA1 ASN 31 H 0.06 0.08 0.16 -0.55 8.53 8.29 1cnoA1 ASN 31 HA 0.06 0.11 0.71 -0.75 4.76 4.88 1cnoA1 ASN 31 HB2 0.03 -0.04 0.11 -0.04 2.88 2.94 1cnoA1 ASN 31 HB3 0.03 0.11 0.14 -0.04 2.79 3.02 1cnoA1 ASN 31 HD21 0.02 0.01 0.03 -0.04 7.03 7.05 1cnoA1 ASN 31 HD22 0.02 0.00 0.05 -0.04 7.74 7.77 1cnoA1 LEU 32 H -0.05 0.61 0.36 -0.55 8.37 8.74 1cnoA1 LEU 32 HA -0.10 0.13 0.83 -0.75 4.35 4.45 1cnoA1 LEU 32 HB2 -0.61 0.01 0.05 -0.04 1.64 1.06 1cnoA1 LEU 32 HB3 -0.50 -0.09 0.02 -0.04 1.64 1.03 1cnoA1 LEU 32 HG -0.58 0.14 -0.12 -0.04 1.64 1.03 1cnoA1 LEU 32 HD13 -1.29 -0.02 -0.07 -0.04 0.93 -0.49 1cnoA1 LEU 32 HD23 -0.34 0.02 -0.25 -0.04 0.89 0.27 1cnoA1 ALA 33 H 0.01 0.33 0.16 -0.55 8.40 8.35 1cnoA1 ALA 33 HA 0.05 0.12 0.37 -0.75 4.34 4.13 1cnoA1 ALA 33 HB3 0.03 0.04 -0.10 -0.04 1.41 1.34 1cnoA1 GLY 34 H 0.00 0.56 0.26 -0.55 8.43 8.70 1cnoA1 GLY 34 HA2 0.00 0.32 0.45 -0.51 4.01 4.26 1cnoA1 GLY 34 HA3 0.00 -0.16 0.46 -0.51 4.01 3.80 1cnoA1 GLN 35 H 0.03 0.40 -0.36 -0.55 8.47 8.00 1cnoA1 GLN 35 HA 0.03 0.01 0.40 -0.75 4.36 4.05 1cnoA1 GLN 35 HB2 0.04 0.11 -0.07 -0.04 2.15 2.18 1cnoA1 GLN 35 HB3 0.06 0.02 -0.04 -0.04 2.02 2.01 1cnoA1 GLN 35 HG2 0.21 0.01 -0.03 -0.04 2.40 2.55 1cnoA1 GLN 35 HG3 0.24 0.00 -0.07 -0.04 2.39 2.52 1cnoA1 GLN 35 HE21 -0.05 -0.03 -0.01 -0.04 6.97 6.84 1cnoA1 GLN 35 HE22 0.05 0.11 -0.02 -0.04 7.69 7.79 1cnoA1 LYS 36 H 0.05 0.09 0.13 -0.55 8.42 8.14 1cnoA1 LYS 36 HA 0.04 0.12 0.49 -0.75 4.32 4.22 1cnoA1 LYS 36 HB2 0.11 -0.07 0.15 -0.04 1.87 2.01 1cnoA1 LYS 36 HB3 0.06 -0.08 0.07 -0.04 1.79 1.80 1cnoA1 LYS 36 HG2 -0.00 0.06 0.13 -0.04 1.46 1.60 1cnoA1 LYS 36 HG3 -0.01 0.01 0.07 -0.04 1.46 1.49 1cnoA1 LYS 36 HD2 0.01 -0.04 0.05 -0.04 1.69 1.67 1cnoA1 LYS 36 HD3 0.02 0.06 0.05 -0.04 1.68 1.77 1cnoA1 LYS 36 HE2 -0.01 0.08 0.03 -0.04 2.99 3.05 1cnoA1 LYS 36 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 1cnoA1 GLU 37 H 0.04 0.21 0.20 -0.55 8.60 8.51 1cnoA1 GLU 37 HA 0.05 0.16 0.36 -0.75 4.29 4.11 1cnoA1 GLU 37 HB2 0.03 0.14 0.10 -0.04 2.09 2.32 1cnoA1 GLU 37 HB3 0.03 -0.06 0.12 -0.04 1.99 2.04 1cnoA1 GLU 37 HG2 0.03 -0.02 -0.28 -0.04 2.34 2.03 1cnoA1 GLU 37 HG3 0.04 -0.04 -0.36 -0.04 2.34 1.94 1cnoA1 GLN 38 H 0.05 0.13 -0.06 -0.55 8.47 8.04 1cnoA1 GLN 38 HA 0.02 0.10 0.39 -0.75 4.36 4.12 1cnoA1 GLN 38 HB2 0.05 -0.03 0.06 -0.04 2.15 2.19 1cnoA1 GLN 38 HB3 0.04 0.05 -0.02 -0.04 2.02 2.05 1cnoA1 GLN 38 HG2 0.02 0.05 0.02 -0.04 2.40 2.45 1cnoA1 GLN 38 HG3 0.03 -0.03 0.04 -0.04 2.39 2.38 1cnoA1 GLN 38 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 1cnoA1 GLN 38 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.65 1cnoA1 TYR 39 H 0.16 0.09 -0.41 -0.55 8.29 7.58 1cnoA1 TYR 39 HA -0.00 0.06 0.44 -0.75 4.56 4.30 1cnoA1 TYR 39 HB2 -0.00 -0.03 0.05 -0.04 3.06 3.04 1cnoA1 TYR 39 HB3 -0.00 0.17 0.07 -0.04 2.98 3.17 1cnoA1 TYR 39 HD2 -0.01 0.02 -0.07 -0.04 7.15 7.05 1cnoA1 TYR 39 HE2 -0.01 0.04 -0.05 -0.04 6.85 6.79 1cnoA1 LEU 40 H 0.06 0.52 -0.14 -0.55 8.37 8.26 1cnoA1 LEU 40 HA -0.17 0.03 0.40 -0.75 4.35 3.85 1cnoA1 LEU 40 HB2 0.03 0.11 0.18 -0.04 1.64 1.92 1cnoA1 LEU 40 HB3 0.01 -0.05 0.01 -0.04 1.64 1.57 1cnoA1 LEU 40 HG 0.09 0.10 -0.14 -0.04 1.64 1.65 1cnoA1 LEU 40 HD13 0.08 0.03 -0.09 -0.04 0.93 0.91 1cnoA1 LEU 40 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.79 1cnoA1 VAL 41 H -0.03 0.45 -0.26 -0.55 8.24 7.85 1cnoA1 VAL 41 HA -0.02 0.03 0.29 -0.75 4.13 3.67 1cnoA1 VAL 41 HB -0.01 0.12 0.13 -0.04 2.12 2.32 1cnoA1 VAL 41 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.76 1cnoA1 VAL 41 HG23 0.01 0.04 -0.05 -0.04 0.95 0.91 1cnoA1 ALA 42 H -0.10 0.44 -0.16 -0.55 8.40 8.03 1cnoA1 ALA 42 HA -0.07 0.01 0.38 -0.75 4.34 3.89 1cnoA1 ALA 42 HB3 -0.09 0.01 0.09 -0.04 1.41 1.39 1cnoA1 ALA 43 H -0.41 0.71 -0.11 -0.55 8.40 8.04 1cnoA1 ALA 43 HA -0.30 0.01 0.43 -0.75 4.34 3.73 1cnoA1 ALA 43 HB3 -0.39 0.02 0.06 -0.04 1.41 1.05 1cnoA1 LEU 44 H -0.08 0.55 -0.14 -0.55 8.37 8.16 1cnoA1 LEU 44 HA 0.19 0.01 0.37 -0.75 4.35 4.17 1cnoA1 LEU 44 HB2 -0.00 0.11 0.17 -0.04 1.64 1.87 1cnoA1 LEU 44 HB3 0.03 -0.04 0.00 -0.04 1.64 1.59 1cnoA1 LEU 44 HG -0.01 0.05 0.05 -0.04 1.64 1.70 1cnoA1 LEU 44 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.85 1cnoA1 LEU 44 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1cnoA1 LYS 45 H -0.04 0.59 -0.14 -0.55 8.42 8.28 1cnoA1 LYS 45 HA -0.00 0.03 0.37 -0.75 4.32 3.96 1cnoA1 LYS 45 HB2 -0.04 0.11 0.11 -0.04 1.87 2.00 1cnoA1 LYS 45 HB3 -0.02 -0.05 -0.01 -0.04 1.79 1.67 1cnoA1 LYS 45 HG2 -0.01 -0.06 0.01 -0.04 1.46 1.37 1cnoA1 LYS 45 HG3 -0.02 0.18 0.06 -0.04 1.46 1.65 1cnoA1 LYS 45 HD2 -0.02 -0.00 -0.08 -0.04 1.69 1.54 1cnoA1 LYS 45 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.58 1cnoA1 LYS 45 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1cnoA1 LYS 45 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1cnoA1 ALA 46 H -0.10 0.45 -0.35 -0.55 8.40 7.84 1cnoA1 ALA 46 HA -0.08 0.02 0.40 -0.75 4.34 3.92 1cnoA1 ALA 46 HB3 -0.23 0.05 0.06 -0.04 1.41 1.25 1cnoA1 TYR 47 H -0.13 0.60 -0.03 -0.55 8.29 8.18 1cnoA1 TYR 47 HA -0.01 -0.06 0.44 -0.75 4.56 4.17 1cnoA1 TYR 47 HB2 -0.03 0.12 0.11 -0.04 3.06 3.22 1cnoA1 TYR 47 HB3 -0.01 0.01 -0.14 -0.04 2.98 2.79 1cnoA1 TYR 47 HD2 -0.03 0.02 -0.12 -0.04 7.15 6.97 1cnoA1 TYR 47 HE2 -0.02 -0.04 -0.07 -0.04 6.85 6.68 1cnoA1 LYS 48 H 0.09 0.61 -0.17 -0.55 8.42 8.39 1cnoA1 LYS 48 HA 0.05 -0.02 0.29 -0.75 4.32 3.89 1cnoA1 LYS 48 HB2 0.04 0.04 0.01 -0.04 1.87 1.92 1cnoA1 LYS 48 HB3 0.02 0.06 0.12 -0.04 1.79 1.94 1cnoA1 LYS 48 HG2 0.01 -0.04 -0.18 -0.04 1.46 1.21 1cnoA1 LYS 48 HG3 0.02 -0.01 0.05 -0.04 1.46 1.47 1cnoA1 LYS 48 HD2 0.02 0.13 -0.01 -0.04 1.69 1.79 1cnoA1 LYS 48 HD3 0.01 -0.11 -0.05 -0.04 1.68 1.48 1cnoA1 LYS 48 HE2 0.01 -0.09 -0.01 -0.04 2.99 2.85 1cnoA1 LYS 48 HE3 0.01 0.09 0.03 -0.04 2.99 3.08 1cnoA1 ALA 49 H 0.01 0.34 -0.41 -0.55 8.40 7.79 1cnoA1 ALA 49 HA 0.01 0.12 0.67 -0.75 4.34 4.38 1cnoA1 ALA 49 HB3 -0.01 -0.03 0.11 -0.04 1.41 1.44 1cnoA1 GLY 50 H 0.03 0.43 -0.41 -0.55 8.43 7.93 1cnoA1 GLY 50 HA2 0.03 0.02 0.31 -0.51 4.01 3.86 1cnoA1 GLY 50 HA3 0.01 0.03 0.48 -0.51 4.01 4.03 1cnoA1 GLN 51 H -0.03 0.70 -0.04 -0.55 8.47 8.55 1cnoA1 GLN 51 HA -0.03 0.17 0.58 -0.75 4.36 4.33 1cnoA1 GLN 51 HB2 -0.08 -0.01 0.07 -0.04 2.15 2.09 1cnoA1 GLN 51 HB3 -0.06 -0.07 0.08 -0.04 2.02 1.94 1cnoA1 GLN 51 HG2 -0.02 -0.01 -0.08 -0.04 2.40 2.25 1cnoA1 GLN 51 HG3 -0.02 0.11 -0.24 -0.04 2.39 2.19 1cnoA1 GLN 51 HE21 -0.02 -0.04 -0.02 -0.04 6.97 6.84 1cnoA1 GLN 51 HE22 -0.02 0.00 -0.02 -0.04 7.69 7.61 1cnoA1 ARG 52 H -0.05 0.16 -0.26 -0.55 8.46 7.76 1cnoA1 ARG 52 HA -0.06 0.16 0.93 -0.75 4.34 4.61 1cnoA1 ARG 52 HB2 -0.26 -0.03 0.00 -0.04 1.90 1.57 1cnoA1 ARG 52 HB3 -0.06 0.03 -0.03 -0.04 1.80 1.70 1cnoA1 ARG 52 HG2 -0.19 0.08 -0.08 -0.04 1.67 1.43 1cnoA1 ARG 52 HG3 -0.41 -0.08 -0.30 -0.04 1.67 0.84 1cnoA1 ARG 52 HD2 -1.58 0.00 -0.05 -0.04 3.22 1.55 1cnoA1 ARG 52 HD3 -0.28 0.01 -0.04 -0.04 3.22 2.86 1cnoA1 GLN 53 H 0.00 0.20 0.12 -0.55 8.47 8.25 1cnoA1 GLN 53 HA 0.04 0.17 0.79 -0.75 4.36 4.61 1cnoA1 GLN 53 HB2 0.01 0.00 -0.01 -0.04 2.15 2.11 1cnoA1 GLN 53 HB3 0.02 -0.09 0.09 -0.04 2.02 2.00 1cnoA1 GLN 53 HG2 0.01 0.02 -0.46 -0.04 2.40 1.93 1cnoA1 GLN 53 HG3 0.01 -0.01 -0.09 -0.04 2.39 2.27 1cnoA1 GLN 53 HE21 0.03 -0.07 -0.04 -0.04 6.97 6.84 1cnoA1 GLN 53 HE22 0.02 0.26 -0.25 -0.04 7.69 7.67 1cnoA1 GLY 54 H 0.03 0.11 0.07 -0.55 8.43 8.09 1cnoA1 GLY 54 HA2 0.03 0.00 0.39 -0.51 4.01 3.92 1cnoA1 GLY 54 HA3 0.03 0.16 0.51 -0.51 4.01 4.19 1cnoA1 GLY 55 H 0.03 0.11 0.14 -0.55 8.43 8.16 1cnoA1 GLY 55 HA2 0.03 0.06 0.37 -0.51 4.01 3.96 1cnoA1 GLY 55 HA3 0.04 0.04 0.44 -0.51 4.01 4.01 1cnoA1 GLN 56 H 0.06 0.18 0.20 -0.55 8.47 8.37 1cnoA1 GLN 56 HA 0.05 0.15 0.69 -0.75 4.36 4.49 1cnoA1 GLN 56 HB2 0.08 0.11 0.10 -0.04 2.15 2.40 1cnoA1 GLN 56 HB3 0.09 -0.03 0.17 -0.04 2.02 2.20 1cnoA1 GLN 56 HG2 0.04 -0.08 -0.04 -0.04 2.40 2.28 1cnoA1 GLN 56 HG3 0.06 0.06 0.00 -0.04 2.39 2.47 1cnoA1 GLN 56 HE21 0.02 0.01 -0.04 -0.04 6.97 6.92 1cnoA1 GLN 56 HE22 0.01 -0.00 -0.05 -0.04 7.69 7.61 1cnoA1 ALA 57 H 0.08 0.55 -0.21 -0.55 8.40 8.28 1cnoA1 ALA 57 HA 0.17 -0.01 0.34 -0.75 4.34 4.10 1cnoA1 ALA 57 HB3 0.16 0.03 -0.24 -0.04 1.41 1.31 1cnoA1 PRO 58 HA 0.05 0.09 0.44 -0.51 4.44 4.51 1cnoA1 PRO 58 HB2 0.02 0.02 -0.01 -0.04 2.28 2.27 1cnoA1 PRO 58 HB3 0.02 0.04 0.06 -0.04 2.02 2.10 1cnoA1 PRO 58 HG2 0.03 0.05 0.00 -0.04 2.03 2.07 1cnoA1 PRO 58 HG3 0.04 0.05 0.02 -0.04 2.03 2.10 1cnoA1 PRO 58 HD2 0.04 0.19 -0.22 -0.04 3.68 3.66 1cnoA1 PRO 58 HD3 0.06 0.09 -0.14 -0.04 3.65 3.61 1cnoA1 VAL 59 H 0.02 0.28 -0.41 -0.55 8.24 7.58 1cnoA1 VAL 59 HA -0.02 0.04 0.38 -0.75 4.13 3.77 1cnoA1 VAL 59 HB 0.00 0.25 0.18 -0.04 2.12 2.51 1cnoA1 VAL 59 HG13 -0.06 -0.01 -0.12 -0.04 0.97 0.74 1cnoA1 VAL 59 HG23 0.03 -0.02 0.02 -0.04 0.95 0.94 1cnoA1 MET 60 H -0.10 0.32 -0.04 -0.55 8.47 8.11 1cnoA1 MET 60 HA -0.22 0.05 0.44 -0.75 4.52 4.04 1cnoA1 MET 60 HB2 -0.36 0.00 0.07 -0.04 2.15 1.82 1cnoA1 MET 60 HB3 -0.75 0.06 0.08 -0.04 2.03 1.39 1cnoA1 MET 60 HG2 -1.12 0.00 -0.04 -0.04 2.63 1.43 1cnoA1 MET 60 HG3 -1.12 -0.02 -0.13 -0.04 2.56 1.25 1cnoA1 MET 60 HE3 -0.14 -0.02 -0.12 -0.04 2.10 1.78 1cnoA1 GLN 61 H -0.01 0.63 -0.14 -0.55 8.47 8.40 1cnoA1 GLN 61 HA 0.10 0.01 0.41 -0.75 4.36 4.12 1cnoA1 GLN 61 HB2 0.14 0.01 0.13 -0.04 2.15 2.39 1cnoA1 GLN 61 HB3 0.05 0.06 0.19 -0.04 2.02 2.28 1cnoA1 GLN 61 HG2 0.04 -0.05 -0.14 -0.04 2.40 2.21 1cnoA1 GLN 61 HG3 0.07 0.21 0.13 -0.04 2.39 2.76 1cnoA1 GLN 61 HE21 0.03 -0.01 0.02 -0.04 6.97 6.96 1cnoA1 GLN 61 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.64 1cnoA1 GLY 62 H -0.02 0.48 -0.25 -0.55 8.43 8.10 1cnoA1 GLY 62 HA2 -0.00 -0.02 0.32 -0.51 4.01 3.80 1cnoA1 GLY 62 HA3 -0.02 0.05 0.32 -0.51 4.01 3.85 1cnoA1 GLN 63 H -0.07 0.29 -0.45 -0.55 8.47 7.70 1cnoA1 GLN 63 HA -0.03 0.10 0.69 -0.75 4.36 4.36 1cnoA1 GLN 63 HB2 -0.10 0.07 0.06 -0.04 2.15 2.14 1cnoA1 GLN 63 HB3 -0.05 -0.05 0.09 -0.04 2.02 1.97 1cnoA1 GLN 63 HG2 -0.09 0.23 0.04 -0.04 2.40 2.54 1cnoA1 GLN 63 HG3 -0.12 -0.06 -0.01 -0.04 2.39 2.16 1cnoA1 GLN 63 HE21 -0.04 -0.04 -0.04 -0.04 6.97 6.81 1cnoA1 GLN 63 HE22 -0.06 0.04 -0.05 -0.04 7.69 7.59 1cnoA1 ALA 64 H -0.02 0.46 -0.19 -0.55 8.40 8.10 1cnoA1 ALA 64 HA 0.00 0.14 0.92 -0.75 4.34 4.64 1cnoA1 ALA 64 HB3 0.05 0.01 -0.01 -0.04 1.41 1.42 1cnoA1 THR 65 H 0.01 0.39 0.02 -0.55 8.28 8.15 1cnoA1 THR 65 HA 0.02 0.11 0.47 -0.75 4.39 4.23 1cnoA1 THR 65 HB 0.01 -0.03 0.13 -0.04 4.32 4.38 1cnoA1 THR 65 HG23 0.02 0.11 0.11 -0.04 1.22 1.42 1cnoA1 ALA 66 H 0.00 0.15 -0.47 -0.55 8.40 7.54 1cnoA1 ALA 66 HA 0.00 0.13 0.61 -0.75 4.34 4.33 1cnoA1 ALA 66 HB3 -0.00 0.00 0.02 -0.04 1.41 1.39 1cnoA1 LEU 67 H 0.01 0.49 -0.36 -0.55 8.37 7.96 1cnoA1 LEU 67 HA 0.01 0.00 0.77 -0.75 4.35 4.37 1cnoA1 LEU 67 HB2 0.02 0.20 0.15 -0.04 1.64 1.96 1cnoA1 LEU 67 HB3 0.01 -0.11 0.01 -0.04 1.64 1.51 1cnoA1 LEU 67 HG 0.01 0.08 0.06 -0.04 1.64 1.75 1cnoA1 LEU 67 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 1cnoA1 LEU 67 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 1cnoA1 SER 68 H 0.00 0.05 0.19 -0.55 8.46 8.17 1cnoA1 SER 68 HA 0.00 0.24 0.63 -0.75 4.49 4.61 1cnoA1 SER 68 HB2 0.00 -0.03 0.18 -0.04 3.95 4.07 1cnoA1 SER 68 HB3 0.00 0.17 0.14 -0.04 3.93 4.20 1cnoA1 ASP 69 H 0.00 0.21 0.16 -0.55 8.40 8.23 1cnoA1 ASP 69 HA 0.01 0.17 0.41 -0.75 4.63 4.46 1cnoA1 ASP 69 HB2 0.00 -0.02 0.14 -0.04 2.71 2.79 1cnoA1 ASP 69 HB3 0.00 0.04 0.06 -0.04 2.70 2.76 1cnoA1 ALA 70 H 0.00 0.07 -0.17 -0.55 8.40 7.75 1cnoA1 ALA 70 HA 0.00 0.15 0.45 -0.75 4.34 4.20 1cnoA1 ALA 70 HB3 0.00 0.02 0.06 -0.04 1.41 1.46 1cnoA1 ASP 71 H 0.00 0.07 -0.25 -0.55 8.40 7.68 1cnoA1 ASP 71 HA 0.00 0.03 0.36 -0.75 4.63 4.27 1cnoA1 ASP 71 HB2 0.01 0.21 0.15 -0.04 2.71 3.04 1cnoA1 ASP 71 HB3 0.01 0.08 -0.01 -0.04 2.70 2.74 1cnoA1 ILE 72 H 0.01 0.42 -0.32 -0.55 8.25 7.81 1cnoA1 ILE 72 HA 0.03 0.05 0.35 -0.75 4.18 3.85 1cnoA1 ILE 72 HB 0.01 0.09 0.11 -0.04 1.89 2.06 1cnoA1 ILE 72 HG12 0.02 -0.03 -0.04 -0.04 1.49 1.40 1cnoA1 ILE 72 HG13 0.02 0.07 -0.08 -0.04 1.21 1.17 1cnoA1 ILE 72 HG23 0.01 0.00 -0.11 -0.04 0.93 0.79 1cnoA1 ILE 72 HD13 0.01 0.01 -0.19 -0.04 0.88 0.67 1cnoA1 ALA 73 H 0.01 0.44 -0.17 -0.55 8.40 8.14 1cnoA1 ALA 73 HA 0.02 0.03 0.38 -0.75 4.34 4.02 1cnoA1 ALA 73 HB3 0.01 0.05 0.11 -0.04 1.41 1.55 1cnoA1 ASN 74 H 0.02 0.64 -0.10 -0.55 8.53 8.54 1cnoA1 ASN 74 HA 0.02 -0.16 0.35 -0.75 4.76 4.22 1cnoA1 ASN 74 HB2 0.00 0.16 0.10 -0.04 2.88 3.10 1cnoA1 ASN 74 HB3 -0.01 -0.06 -0.03 -0.04 2.79 2.65 1cnoA1 ASN 74 HD21 -0.01 -0.04 -0.07 -0.04 7.03 6.87 1cnoA1 ASN 74 HD22 -0.01 0.02 -0.13 -0.04 7.74 7.58 1cnoA1 LEU 75 H 0.05 0.72 -0.10 -0.55 8.37 8.49 1cnoA1 LEU 75 HA 0.10 0.01 0.44 -0.75 4.35 4.15 1cnoA1 LEU 75 HB2 0.10 0.07 0.10 -0.04 1.64 1.87 1cnoA1 LEU 75 HB3 0.24 -0.02 -0.03 -0.04 1.64 1.79 1cnoA1 LEU 75 HG 0.04 0.07 0.06 -0.04 1.64 1.77 1cnoA1 LEU 75 HD13 0.06 -0.02 -0.15 -0.04 0.93 0.79 1cnoA1 LEU 75 HD23 0.09 -0.01 -0.10 -0.04 0.89 0.83 1cnoA1 ALA 76 H 0.08 0.62 -0.17 -0.55 8.40 8.38 1cnoA1 ALA 76 HA 0.12 0.02 0.32 -0.75 4.34 4.05 1cnoA1 ALA 76 HB3 0.04 0.04 0.05 -0.04 1.41 1.50 1cnoA1 ALA 77 H 0.06 0.53 -0.24 -0.55 8.40 8.20 1cnoA1 ALA 77 HA 0.04 -0.02 0.32 -0.75 4.34 3.92 1cnoA1 ALA 77 HB3 0.04 0.01 -0.06 -0.04 1.41 1.35 1cnoA1 TYR 78 H 0.12 0.54 -0.21 -0.55 8.29 8.19 1cnoA1 TYR 78 HA -0.08 -0.05 0.41 -0.75 4.56 4.09 1cnoA1 TYR 78 HB2 -0.13 -0.02 0.11 -0.04 3.06 2.98 1cnoA1 TYR 78 HB3 -0.22 0.12 0.11 -0.04 2.98 2.94 1cnoA1 TYR 78 HD2 -0.55 -0.02 -0.07 -0.04 7.15 6.47 1cnoA1 TYR 78 HE2 -0.32 -0.00 -0.06 -0.04 6.85 6.42 1cnoA1 TYR 79 H -0.02 0.65 -0.03 -0.55 8.29 8.34 1cnoA1 TYR 79 HA -0.40 0.01 0.36 -0.75 4.56 3.77 1cnoA1 TYR 79 HB2 -0.04 0.07 0.08 -0.04 3.06 3.13 1cnoA1 TYR 79 HB3 -0.09 0.09 -0.14 -0.04 2.98 2.80 1cnoA1 TYR 79 HD2 -0.06 0.02 -0.12 -0.04 7.15 6.95 1cnoA1 TYR 79 HE2 0.07 -0.01 -0.10 -0.04 6.85 6.77 1cnoA1 ALA 80 H 0.05 0.65 -0.15 -0.55 8.40 8.40 1cnoA1 ALA 80 HA 0.03 0.10 0.38 -0.75 4.34 4.09 1cnoA1 ALA 80 HB3 0.03 -0.05 0.10 -0.04 1.41 1.45 1cnoA1 SER 81 H -0.06 0.37 -0.37 -0.55 8.46 7.85 1cnoA1 SER 81 HA -0.02 0.00 0.42 -0.75 4.49 4.14 1cnoA1 SER 81 HB2 -0.01 -0.13 0.11 -0.04 3.95 3.89 1cnoA1 SER 81 HB3 -0.01 0.04 0.14 -0.04 3.93 4.06 1cnoA1 ASN 82 H -0.14 0.30 -0.28 -0.55 8.53 7.86 1cnoA1 ASN 82 HA -0.08 0.03 0.52 -0.75 4.76 4.47 1cnoA1 ASN 82 HB2 -0.11 0.11 0.16 -0.04 2.88 3.00 1cnoA1 ASN 82 HB3 -0.06 0.09 -0.02 -0.04 2.79 2.77 1cnoA1 ASN 82 HD21 -0.46 -0.02 -0.14 -0.04 7.03 6.37 1cnoA1 ASN 82 HD22 -0.14 -0.02 -0.23 -0.04 7.74 7.31 1cnoA1 PRO 83 HA -0.01 0.10 0.58 -0.51 4.44 4.60 1cnoA1 PRO 83 HB2 0.00 -0.16 0.05 -0.04 2.28 2.14 1cnoA1 PRO 83 HB3 -0.00 0.10 0.13 -0.04 2.02 2.21 1cnoA1 PRO 83 HG2 -0.00 -0.14 0.19 -0.04 2.03 2.03 1cnoA1 PRO 83 HG3 -0.00 0.08 0.12 -0.04 2.03 2.18 1cnoA1 PRO 83 HD2 -0.03 0.10 0.26 -0.04 3.68 3.97 1cnoA1 PRO 83 HD3 -0.02 0.20 0.21 -0.04 3.65 4.00 1cnoA1 ALA 84 H -0.00 0.17 0.12 -0.55 8.40 8.14 1cnoA1 ALA 84 HA 0.01 0.28 0.09 -0.75 4.34 3.96 1cnoA1 ALA 84 HB3 0.00 -0.00 0.07 -0.04 1.41 1.44 1cnoA1 ALA 85 H 0.00 -0.08 -0.46 -0.55 8.40 7.32 1cnoA1 ALA 85 HA 0.01 0.20 0.71 -0.75 4.34 4.51 1cnoA1 ALA 85 HB3 0.00 -0.01 -0.02 -0.04 1.41 1.34 1cnoA1 ALA 86 H 0.01 0.06 -0.24 -0.55 8.40 7.68 1cnoA1 ALA 86 HA 0.01 0.19 0.11 -0.75 4.34 3.90 1cnoA1 ALA 86 HB3 0.02 0.02 0.15 -0.04 1.41 1.56