============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 11 1.000 5.557 0.081 3.679 -99.200 -91.000 HIS 19 0.900 1.811 5.554 2.009 -99.200 -91.000 HIS 30 0.900 -6.632 9.086 1.416 -99.200 -91.000 PHE 40 1.000 -9.441 8.966 5.481 -99.200 -91.000 PHE 45 1.000 -8.066 -4.495 5.383 -99.200 -91.000 TYR 52 0.840 -8.323 1.211 -7.978 -99.200 -91.000 TRP 64 1.040 4.349 2.546 -6.831 -99.200 -91.000 TRP6 64 1.020 6.709 2.917 -6.689 -99.200 -91.000 TYR 79 0.840 4.659 -5.300 4.697 -99.200 -91.000 TYR 81 0.840 -6.508 -7.363 3.087 -99.200 -91.000 TRP 89 1.040 -0.092 -0.411 9.496 -99.200 -91.000 TRP6 89 1.020 1.764 -0.672 8.005 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cedA13 GLU 1 HA 0.01 -0.02 0.16 -0.75 4.29 3.68 1cedA13 GLU 1 HB2 -0.02 -0.04 -0.03 -0.04 2.09 1.96 1cedA13 GLU 1 HB3 -0.01 -0.11 0.10 -0.04 1.99 1.93 1cedA13 GLU 1 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.32 1cedA13 GLU 1 HG3 0.02 0.03 0.05 -0.04 2.34 2.40 1cedA13 ALA 2 H -0.01 0.03 0.06 -0.55 8.40 7.94 1cedA13 ALA 2 HA -0.00 -0.01 0.28 -0.75 4.34 3.86 1cedA13 ALA 2 HB3 0.00 0.02 0.05 -0.04 1.41 1.45 1cedA13 ASP 3 H 0.01 0.09 0.12 -0.55 8.40 8.08 1cedA13 ASP 3 HA 0.01 0.17 0.79 -0.75 4.63 4.85 1cedA13 ASP 3 HB2 -0.00 0.10 0.10 -0.04 2.71 2.86 1cedA13 ASP 3 HB3 -0.00 -0.02 0.19 -0.04 2.70 2.82 1cedA13 LEU 4 H 0.03 0.27 0.14 -0.55 8.37 8.26 1cedA13 LEU 4 HA 0.16 0.15 0.45 -0.75 4.35 4.36 1cedA13 LEU 4 HB2 0.05 -0.03 0.05 -0.04 1.64 1.66 1cedA13 LEU 4 HB3 0.19 0.03 0.07 -0.04 1.64 1.89 1cedA13 LEU 4 HG 0.03 -0.00 0.05 -0.04 1.64 1.68 1cedA13 LEU 4 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.89 1cedA13 LEU 4 HD23 0.05 0.03 -0.13 -0.04 0.89 0.80 1cedA13 ALA 5 H -0.01 0.06 -0.14 -0.55 8.40 7.76 1cedA13 ALA 5 HA -0.07 0.16 0.45 -0.75 4.34 4.12 1cedA13 ALA 5 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 1cedA13 LEU 6 H -0.03 0.06 -0.11 -0.55 8.37 7.75 1cedA13 LEU 6 HA -0.04 0.08 0.43 -0.75 4.35 4.06 1cedA13 LEU 6 HB2 -0.02 0.01 0.09 -0.04 1.64 1.68 1cedA13 LEU 6 HB3 -0.02 0.05 0.11 -0.04 1.64 1.74 1cedA13 LEU 6 HG -0.02 0.03 -0.28 -0.04 1.64 1.33 1cedA13 LEU 6 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.87 1cedA13 LEU 6 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 1cedA13 GLY 7 H -0.05 0.46 -0.23 -0.55 8.43 8.07 1cedA13 GLY 7 HA2 -0.03 -0.05 0.09 -0.51 4.01 3.51 1cedA13 GLY 7 HA3 0.00 0.24 0.04 -0.51 4.01 3.78 1cedA13 LYS 8 H -0.48 0.62 -0.25 -0.55 8.42 7.76 1cedA13 LYS 8 HA -0.93 -0.01 0.49 -0.75 4.32 3.11 1cedA13 LYS 8 HB2 -0.59 0.06 0.14 -0.04 1.87 1.44 1cedA13 LYS 8 HB3 -0.24 0.06 0.22 -0.04 1.79 1.79 1cedA13 LYS 8 HG2 -0.08 -0.01 -0.27 -0.04 1.46 1.05 1cedA13 LYS 8 HG3 -0.12 -0.04 0.03 -0.04 1.46 1.28 1cedA13 LYS 8 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 1cedA13 LYS 8 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.56 1cedA13 LYS 8 HE2 0.10 0.03 -0.01 -0.04 2.99 3.06 1cedA13 LYS 8 HE3 0.05 0.01 -0.02 -0.04 2.99 2.98 1cedA13 ALA 9 H -0.13 0.70 0.01 -0.55 8.40 8.44 1cedA13 ALA 9 HA -0.04 -0.01 0.37 -0.75 4.34 3.91 1cedA13 ALA 9 HB3 -0.04 0.00 0.11 -0.04 1.41 1.44 1cedA13 VAL 10 H -0.07 0.60 -0.15 -0.55 8.24 8.07 1cedA13 VAL 10 HA -0.07 0.01 0.48 -0.75 4.13 3.79 1cedA13 VAL 10 HB -0.04 0.15 0.15 -0.04 2.12 2.34 1cedA13 VAL 10 HG13 -0.14 -0.02 -0.12 -0.04 0.97 0.65 1cedA13 VAL 10 HG23 -0.04 0.02 -0.01 -0.04 0.95 0.87 1cedA13 PHE 11 H 0.05 0.71 0.01 -0.55 8.34 8.56 1cedA13 PHE 11 HA -0.04 -0.07 0.39 -0.75 4.62 4.15 1cedA13 PHE 11 HB2 0.03 0.09 0.17 -0.04 3.15 3.39 1cedA13 PHE 11 HB3 -0.10 0.10 0.28 -0.04 3.06 3.29 1cedA13 PHE 11 HD2 0.19 -0.00 -0.07 -0.04 7.28 7.36 1cedA13 PHE 11 HE2 0.16 0.01 -0.08 -0.04 7.38 7.42 1cedA13 PHE 11 HZ 0.04 0.22 -0.16 -0.04 7.32 7.38 1cedA13 ASP 12 H 0.13 0.80 0.04 -0.55 8.40 8.82 1cedA13 ASP 12 HA 0.06 -0.05 0.37 -0.75 4.63 4.26 1cedA13 ASP 12 HB2 0.01 0.16 0.10 -0.04 2.71 2.94 1cedA13 ASP 12 HB3 0.03 -0.03 -0.01 -0.04 2.70 2.64 1cedA13 GLY 13 H -0.06 0.40 -0.36 -0.55 8.43 7.87 1cedA13 GLY 13 HA2 -0.03 0.04 0.52 -0.51 4.01 4.04 1cedA13 GLY 13 HA3 -0.04 0.01 0.31 -0.51 4.01 3.77 1cedA13 ASN 14 H -0.19 0.55 0.14 -0.55 8.53 8.48 1cedA13 ASN 14 HA -0.04 0.13 0.41 -0.75 4.76 4.50 1cedA13 ASN 14 HB2 -0.46 0.02 0.01 -0.04 2.88 2.40 1cedA13 ASN 14 HB3 -1.03 -0.01 -0.05 -0.04 2.79 1.66 1cedA13 ASN 14 HD21 -0.09 -0.07 0.02 -0.04 7.03 6.85 1cedA13 ASN 14 HD22 -0.16 0.47 0.23 -0.04 7.74 8.24 1cedA13 CYS 15 H -0.37 0.59 0.19 -0.55 8.50 8.36 1cedA13 CYS 15 HA -0.10 0.17 0.54 -0.75 4.58 4.44 1cedA13 CYS 15 HB2 -1.28 0.02 0.10 -0.04 2.97 1.78 1cedA13 CYS 15 HB3 -0.21 0.00 -0.03 -0.04 2.97 2.70 1cedA13 ALA 16 H -0.62 0.61 0.04 -0.55 8.40 7.88 1cedA13 ALA 16 HA -0.23 -0.01 -0.09 -0.75 4.34 3.26 1cedA13 ALA 16 HB3 -0.10 0.05 -0.02 -0.04 1.41 1.30 1cedA13 ALA 17 H -0.11 0.16 -0.59 -0.55 8.40 7.32 1cedA13 ALA 17 HA -0.04 0.03 0.35 -0.75 4.34 3.93 1cedA13 ALA 17 HB3 -0.01 0.04 -0.06 -0.04 1.41 1.34 1cedA13 CYS 18 H -0.10 0.48 -0.18 -0.55 8.50 8.14 1cedA13 CYS 18 HA -0.13 0.13 0.79 -0.75 4.58 4.62 1cedA13 CYS 18 HB2 -0.32 0.08 0.07 -0.04 2.97 2.76 1cedA13 CYS 18 HB3 -0.39 -0.10 0.04 -0.04 2.97 2.48 1cedA13 HIS 19 H -0.05 0.39 -0.09 -0.55 8.41 8.12 1cedA13 HIS 19 HA -0.03 0.20 0.15 -0.75 4.63 4.20 1cedA13 HIS 19 HB2 -0.01 -0.00 -0.29 -0.04 3.26 2.91 1cedA13 HIS 19 HB3 0.10 -0.10 -0.20 -0.04 3.20 2.96 1cedA13 HIS 19 HD2 0.01 0.01 -0.08 -0.04 6.97 6.86 1cedA13 HIS 19 HE1 0.06 0.11 -0.08 -0.04 7.75 7.79 1cedA13 ALA 20 H 0.00 0.41 -0.24 -0.55 8.40 8.02 1cedA13 ALA 20 HA 0.09 -0.08 0.36 -0.75 4.34 3.95 1cedA13 ALA 20 HB3 0.02 0.05 0.04 -0.04 1.41 1.48 1cedA13 GLY 21 H 0.20 0.07 0.13 -0.55 8.43 8.29 1cedA13 GLY 21 HA2 0.20 0.01 0.38 -0.51 4.01 4.08 1cedA13 GLY 21 HA3 0.02 0.03 0.69 -0.51 4.01 4.25 1cedA13 GLY 22 H -0.37 0.12 0.06 -0.55 8.43 7.69 1cedA13 GLY 22 HA2 -0.65 0.22 0.41 -0.51 4.01 3.48 1cedA13 GLY 22 HA3 -1.83 -0.12 0.35 -0.51 4.01 1.90 1cedA13 GLY 23 H -0.07 0.66 -0.52 -0.55 8.43 7.95 1cedA13 GLY 23 HA2 -0.08 0.01 0.42 -0.51 4.01 3.86 1cedA13 GLY 23 HA3 -0.05 0.09 0.23 -0.51 4.01 3.77 1cedA13 ASN 24 H 0.07 0.11 0.10 -0.55 8.53 8.26 1cedA13 ASN 24 HA -0.03 0.15 0.39 -0.75 4.76 4.50 1cedA13 ASN 24 HB2 0.19 0.13 -0.16 -0.04 2.88 2.99 1cedA13 ASN 24 HB3 0.05 0.08 -0.20 -0.04 2.79 2.67 1cedA13 ASN 24 HD21 0.04 -0.08 0.00 -0.04 7.03 6.95 1cedA13 ASN 24 HD22 0.24 0.58 0.08 -0.04 7.74 8.60 1cedA13 ASN 25 H -0.10 0.76 0.42 -0.55 8.53 9.06 1cedA13 ASN 25 HA -0.04 0.09 0.59 -0.75 4.76 4.65 1cedA13 ASN 25 HB2 -0.04 -0.08 0.18 -0.04 2.88 2.90 1cedA13 ASN 25 HB3 -0.04 0.05 0.09 -0.04 2.79 2.85 1cedA13 ASN 25 HD21 -0.06 0.51 0.32 -0.04 7.03 7.76 1cedA13 ASN 25 HD22 -0.04 -0.10 0.03 -0.04 7.74 7.59 1cedA13 VAL 26 H -0.09 0.01 -0.36 -0.55 8.24 7.24 1cedA13 VAL 26 HA -0.06 0.17 0.78 -0.75 4.13 4.27 1cedA13 VAL 26 HB -0.10 -0.07 0.10 -0.04 2.12 2.01 1cedA13 VAL 26 HG13 -0.07 0.02 -0.05 -0.04 0.97 0.83 1cedA13 VAL 26 HG23 -0.10 0.02 -0.03 -0.04 0.95 0.80 1cedA13 ILE 27 H -0.07 0.14 -0.07 -0.55 8.25 7.70 1cedA13 ILE 27 HA -0.06 0.20 0.75 -0.75 4.18 4.31 1cedA13 ILE 27 HB -0.15 0.02 0.14 -0.04 1.89 1.86 1cedA13 ILE 27 HG12 -0.10 0.07 -0.09 -0.04 1.49 1.33 1cedA13 ILE 27 HG13 -0.11 0.00 -0.20 -0.04 1.21 0.86 1cedA13 ILE 27 HG23 -0.12 -0.04 -0.03 -0.04 0.93 0.70 1cedA13 ILE 27 HD13 -0.21 -0.01 -0.07 -0.04 0.88 0.55 1cedA13 PRO 28 HA -0.02 0.38 0.15 -0.51 4.44 4.45 1cedA13 PRO 28 HB2 -0.02 -0.07 0.03 -0.04 2.28 2.18 1cedA13 PRO 28 HB3 -0.01 0.04 -0.00 -0.04 2.02 2.00 1cedA13 PRO 28 HG2 -0.02 0.00 0.02 -0.04 2.03 1.99 1cedA13 PRO 28 HG3 -0.02 0.11 -0.04 -0.04 2.03 2.04 1cedA13 PRO 28 HD2 -0.04 0.03 0.10 -0.04 3.68 3.73 1cedA13 PRO 28 HD3 -0.04 0.41 -0.09 -0.04 3.65 3.90 1cedA13 ASP 29 H -0.06 0.06 -0.20 -0.55 8.40 7.66 1cedA13 ASP 29 HA 0.02 0.10 0.52 -0.75 4.63 4.52 1cedA13 ASP 29 HB2 0.06 -0.00 0.10 -0.04 2.71 2.82 1cedA13 ASP 29 HB3 0.00 0.00 0.04 -0.04 2.70 2.70 1cedA13 HIS 30 H -0.01 0.39 -0.17 -0.55 8.41 8.08 1cedA13 HIS 30 HA -0.08 0.06 0.50 -0.75 4.63 4.36 1cedA13 HIS 30 HB2 -0.15 0.02 0.14 -0.04 3.26 3.23 1cedA13 HIS 30 HB3 0.00 0.00 0.20 -0.04 3.20 3.36 1cedA13 HIS 30 HD2 -0.49 -0.05 -0.04 -0.04 6.97 6.35 1cedA13 HIS 30 HE1 0.09 -0.00 -0.09 -0.04 7.75 7.71 1cedA13 THR 31 H 0.12 0.48 -0.21 -0.55 8.28 8.12 1cedA13 THR 31 HA 0.06 0.01 0.54 -0.75 4.39 4.25 1cedA13 THR 31 HB -0.10 0.06 0.26 -0.04 4.32 4.50 1cedA13 THR 31 HG23 0.01 -0.02 0.08 -0.04 1.22 1.25 1cedA13 LEU 32 H -0.25 0.65 0.28 -0.55 8.37 8.51 1cedA13 LEU 32 HA 0.07 0.18 0.62 -0.75 4.35 4.46 1cedA13 LEU 32 HB2 -0.61 -0.03 0.16 -0.04 1.64 1.12 1cedA13 LEU 32 HB3 0.28 -0.03 0.17 -0.04 1.64 2.02 1cedA13 LEU 32 HG -0.27 0.05 -0.05 -0.04 1.64 1.34 1cedA13 LEU 32 HD13 0.04 0.01 -0.02 -0.04 0.93 0.91 1cedA13 LEU 32 HD23 -0.37 0.02 -0.21 -0.04 0.89 0.29 1cedA13 GLN 33 H -0.02 0.08 -0.35 -0.55 8.47 7.63 1cedA13 GLN 33 HA 0.28 0.12 0.61 -0.75 4.36 4.62 1cedA13 GLN 33 HB2 0.03 0.02 0.06 -0.04 2.15 2.21 1cedA13 GLN 33 HB3 0.03 -0.11 -0.02 -0.04 2.02 1.88 1cedA13 GLN 33 HG2 0.03 0.05 0.03 -0.04 2.40 2.47 1cedA13 GLN 33 HG3 0.13 0.03 0.07 -0.04 2.39 2.58 1cedA13 GLN 33 HE21 -0.50 0.06 -0.06 -0.04 6.97 6.43 1cedA13 GLN 33 HE22 -0.39 0.00 -0.09 -0.04 7.69 7.17 1cedA13 LYS 34 H 0.02 0.27 0.19 -0.55 8.42 8.34 1cedA13 LYS 34 HA -0.28 0.08 0.39 -0.75 4.32 3.75 1cedA13 LYS 34 HB2 -0.42 0.21 0.05 -0.04 1.87 1.67 1cedA13 LYS 34 HB3 -0.26 -0.08 0.16 -0.04 1.79 1.57 1cedA13 LYS 34 HG2 -0.57 -0.05 -0.15 -0.04 1.46 0.66 1cedA13 LYS 34 HG3 -1.91 -0.01 0.02 -0.04 1.46 -0.48 1cedA13 LYS 34 HD2 -0.54 0.13 0.07 -0.04 1.69 1.31 1cedA13 LYS 34 HD3 -0.33 -0.02 0.02 -0.04 1.68 1.31 1cedA13 LYS 34 HE2 -0.66 -0.01 0.03 -0.04 2.99 2.31 1cedA13 LYS 34 HE3 -0.26 0.04 0.04 -0.04 2.99 2.76 1cedA13 ALA 35 H -0.10 0.13 -0.11 -0.55 8.40 7.78 1cedA13 ALA 35 HA -0.13 0.06 0.30 -0.75 4.34 3.82 1cedA13 ALA 35 HB3 -0.08 0.02 0.03 -0.04 1.41 1.34 1cedA13 ALA 36 H 0.00 0.10 -0.55 -0.55 8.40 7.41 1cedA13 ALA 36 HA -0.06 0.07 0.48 -0.75 4.34 4.07 1cedA13 ALA 36 HB3 0.16 0.04 0.10 -0.04 1.41 1.68 1cedA13 ILE 37 H 0.09 0.63 -0.03 -0.55 8.25 8.39 1cedA13 ILE 37 HA 0.15 -0.05 0.38 -0.75 4.18 3.90 1cedA13 ILE 37 HB 0.20 0.16 0.13 -0.04 1.89 2.34 1cedA13 ILE 37 HG12 0.21 -0.06 -0.08 -0.04 1.49 1.52 1cedA13 ILE 37 HG13 0.18 0.05 -0.04 -0.04 1.21 1.36 1cedA13 ILE 37 HG23 0.31 -0.03 -0.33 -0.04 0.93 0.84 1cedA13 ILE 37 HD13 0.27 0.01 -0.19 -0.04 0.88 0.93 1cedA13 GLU 38 H -0.03 0.62 -0.12 -0.55 8.60 8.52 1cedA13 GLU 38 HA 0.04 -0.06 0.18 -0.75 4.29 3.70 1cedA13 GLU 38 HB2 -0.09 0.01 0.03 -0.04 2.09 1.99 1cedA13 GLU 38 HB3 -0.04 -0.00 0.00 -0.04 1.99 1.91 1cedA13 GLU 38 HG2 0.10 -0.18 0.04 -0.04 2.34 2.26 1cedA13 GLU 38 HG3 -0.03 0.15 0.03 -0.04 2.34 2.45 1cedA13 GLN 39 H -0.25 0.39 -0.28 -0.55 8.47 7.79 1cedA13 GLN 39 HA -0.22 0.02 0.63 -0.75 4.36 4.03 1cedA13 GLN 39 HB2 -1.10 0.10 0.21 -0.04 2.15 1.32 1cedA13 GLN 39 HB3 -0.97 -0.07 -0.02 -0.04 2.02 0.92 1cedA13 GLN 39 HG2 -0.28 -0.06 0.03 -0.04 2.40 2.06 1cedA13 GLN 39 HG3 -0.28 0.03 0.08 -0.04 2.39 2.17 1cedA13 GLN 39 HE21 -0.18 -0.10 -0.08 -0.04 6.97 6.56 1cedA13 GLN 39 HE22 -0.34 0.42 -0.13 -0.04 7.69 7.60 1cedA13 PHE 40 H -0.26 0.64 0.04 -0.55 8.34 8.21 1cedA13 PHE 40 HA -0.10 0.05 0.31 -0.75 4.62 4.12 1cedA13 PHE 40 HB2 -0.48 0.06 0.06 -0.04 3.15 2.76 1cedA13 PHE 40 HB3 -1.07 -0.09 0.01 -0.04 3.06 1.86 1cedA13 PHE 40 HD2 -0.17 0.01 -0.01 -0.04 7.28 7.07 1cedA13 PHE 40 HE2 -0.04 0.03 0.01 -0.04 7.38 7.33 1cedA13 PHE 40 HZ -0.03 -0.04 -0.02 -0.04 7.32 7.19 1cedA13 LEU 41 H 0.11 0.48 0.14 -0.55 8.37 8.56 1cedA13 LEU 41 HA 0.20 -0.04 0.47 -0.75 4.35 4.22 1cedA13 LEU 41 HB2 0.17 0.01 0.12 -0.04 1.64 1.90 1cedA13 LEU 41 HB3 0.15 -0.09 -0.01 -0.04 1.64 1.64 1cedA13 LEU 41 HG 0.21 -0.27 -0.10 -0.04 1.64 1.44 1cedA13 LEU 41 HD13 0.21 0.02 -0.03 -0.04 0.93 1.10 1cedA13 LEU 41 HD23 0.18 0.06 -0.18 -0.04 0.89 0.91 1cedA13 ASP 42 H 0.18 0.18 0.26 -0.55 8.40 8.47 1cedA13 ASP 42 HA 0.09 0.11 0.44 -0.75 4.63 4.52 1cedA13 ASP 42 HB2 0.11 0.00 0.03 -0.04 2.71 2.82 1cedA13 ASP 42 HB3 0.14 0.05 0.16 -0.04 2.70 3.01 1cedA13 GLY 43 H 0.19 0.03 -0.24 -0.55 8.43 7.86 1cedA13 GLY 43 HA2 -0.00 0.05 0.35 -0.51 4.01 3.90 1cedA13 GLY 43 HA3 0.09 -0.07 0.24 -0.51 4.01 3.76 1cedA13 GLY 44 H 0.11 0.46 -0.48 -0.55 8.43 7.97 1cedA13 GLY 44 HA2 0.10 0.18 0.20 -0.51 4.01 3.99 1cedA13 GLY 44 HA3 0.09 0.06 0.36 -0.51 4.01 4.01 1cedA13 PHE 45 H 0.23 0.17 0.02 -0.55 8.34 8.21 1cedA13 PHE 45 HA 0.12 0.08 0.39 -0.75 4.62 4.45 1cedA13 PHE 45 HB2 0.00 0.01 0.08 -0.04 3.15 3.20 1cedA13 PHE 45 HB3 0.03 0.01 0.20 -0.04 3.06 3.25 1cedA13 PHE 45 HD2 -0.04 0.01 0.02 -0.04 7.28 7.22 1cedA13 PHE 45 HE2 -0.39 0.02 -0.01 -0.04 7.38 6.96 1cedA13 PHE 45 HZ -0.83 0.13 0.10 -0.04 7.32 6.69 1cedA13 ASN 46 H 0.05 0.57 0.16 -0.55 8.53 8.77 1cedA13 ASN 46 HA -0.07 0.16 0.78 -0.75 4.76 4.87 1cedA13 ASN 46 HB2 -0.00 0.03 -0.04 -0.04 2.88 2.83 1cedA13 ASN 46 HB3 -0.05 -0.13 0.03 -0.04 2.79 2.60 1cedA13 ASN 46 HD21 0.05 -0.03 -0.13 -0.04 7.03 6.88 1cedA13 ASN 46 HD22 0.04 0.62 0.00 -0.04 7.74 8.36 1cedA13 ILE 47 H -0.39 0.20 0.13 -0.55 8.25 7.64 1cedA13 ILE 47 HA -0.36 0.13 0.36 -0.75 4.18 3.55 1cedA13 ILE 47 HB -0.29 -0.05 0.18 -0.04 1.89 1.68 1cedA13 ILE 47 HG12 -1.35 0.01 0.02 -0.04 1.49 0.13 1cedA13 ILE 47 HG13 -0.49 0.04 0.03 -0.04 1.21 0.75 1cedA13 ILE 47 HG23 -0.15 0.01 -0.12 -0.04 0.93 0.62 1cedA13 ILE 47 HD13 -0.45 0.03 -0.05 -0.04 0.88 0.37 1cedA13 GLU 48 H -0.12 0.11 -0.02 -0.55 8.60 8.03 1cedA13 GLU 48 HA -0.02 0.05 0.36 -0.75 4.29 3.93 1cedA13 GLU 48 HB2 -0.04 0.03 0.01 -0.04 2.09 2.04 1cedA13 GLU 48 HB3 -0.03 0.07 0.02 -0.04 1.99 2.00 1cedA13 GLU 48 HG2 -0.05 0.09 0.03 -0.04 2.34 2.37 1cedA13 GLU 48 HG3 -0.07 -0.02 0.08 -0.04 2.34 2.29 1cedA13 ALA 49 H -0.01 0.06 -0.40 -0.55 8.40 7.51 1cedA13 ALA 49 HA 0.13 0.00 0.33 -0.75 4.34 4.04 1cedA13 ALA 49 HB3 0.08 0.05 -0.01 -0.04 1.41 1.49 1cedA13 ILE 50 H 0.05 0.56 -0.06 -0.55 8.25 8.25 1cedA13 ILE 50 HA 0.13 0.02 0.43 -0.75 4.18 4.00 1cedA13 ILE 50 HB 0.03 0.06 0.20 -0.04 1.89 2.14 1cedA13 ILE 50 HG12 0.08 0.21 0.03 -0.04 1.49 1.77 1cedA13 ILE 50 HG13 0.15 -0.01 -0.05 -0.04 1.21 1.26 1cedA13 ILE 50 HG23 0.09 0.01 -0.06 -0.04 0.93 0.93 1cedA13 ILE 50 HD13 0.14 -0.01 -0.07 -0.04 0.88 0.90 1cedA13 VAL 51 H 0.05 0.69 -0.03 -0.55 8.24 8.39 1cedA13 VAL 51 HA 0.07 -0.04 0.29 -0.75 4.13 3.70 1cedA13 VAL 51 HB 0.05 0.12 0.15 -0.04 2.12 2.40 1cedA13 VAL 51 HG13 0.05 -0.02 -0.11 -0.04 0.97 0.85 1cedA13 VAL 51 HG23 -0.00 0.03 -0.05 -0.04 0.95 0.89 1cedA13 TYR 52 H 0.21 0.75 -0.05 -0.55 8.29 8.65 1cedA13 TYR 52 HA 0.05 -0.07 0.38 -0.75 4.56 4.16 1cedA13 TYR 52 HB2 0.03 -0.08 0.05 -0.04 3.06 3.02 1cedA13 TYR 52 HB3 0.04 0.15 0.16 -0.04 2.98 3.28 1cedA13 TYR 52 HD2 0.05 0.06 0.02 -0.04 7.15 7.23 1cedA13 TYR 52 HE2 0.05 -0.05 -0.04 -0.04 6.85 6.77 1cedA13 GLN 53 H 0.13 0.59 -0.18 -0.55 8.47 8.46 1cedA13 GLN 53 HA -0.29 -0.00 0.36 -0.75 4.36 3.67 1cedA13 GLN 53 HB2 0.08 -0.04 0.09 -0.04 2.15 2.24 1cedA13 GLN 53 HB3 0.09 0.17 0.20 -0.04 2.02 2.45 1cedA13 GLN 53 HG2 0.11 -0.01 -0.08 -0.04 2.40 2.38 1cedA13 GLN 53 HG3 0.08 0.01 -0.28 -0.04 2.39 2.16 1cedA13 GLN 53 HE21 0.08 -0.05 -0.07 -0.04 6.97 6.90 1cedA13 GLN 53 HE22 0.12 0.04 -0.11 -0.04 7.69 7.70 1cedA13 ILE 54 H 0.08 0.51 -0.04 -0.55 8.25 8.26 1cedA13 ILE 54 HA 0.25 0.07 0.30 -0.75 4.18 4.05 1cedA13 ILE 54 HB 0.09 0.11 0.15 -0.04 1.89 2.20 1cedA13 ILE 54 HG12 0.01 -0.08 -0.07 -0.04 1.49 1.30 1cedA13 ILE 54 HG13 0.04 0.03 -0.04 -0.04 1.21 1.20 1cedA13 ILE 54 HG23 0.04 -0.03 -0.15 -0.04 0.93 0.75 1cedA13 ILE 54 HD13 0.09 -0.02 -0.07 -0.04 0.88 0.84 1cedA13 GLU 55 H 0.10 0.77 -0.00 -0.55 8.60 8.91 1cedA13 GLU 55 HA 0.13 -0.13 0.39 -0.75 4.29 3.93 1cedA13 GLU 55 HB2 0.07 0.17 0.18 -0.04 2.09 2.48 1cedA13 GLU 55 HB3 0.07 -0.04 -0.01 -0.04 1.99 1.98 1cedA13 GLU 55 HG2 0.08 -0.10 -0.01 -0.04 2.34 2.27 1cedA13 GLU 55 HG3 0.09 0.05 -0.07 -0.04 2.34 2.37 1cedA13 ASN 56 H -0.05 0.67 -0.03 -0.55 8.53 8.57 1cedA13 ASN 56 HA -0.01 -0.04 0.17 -0.75 4.76 4.12 1cedA13 ASN 56 HB2 -0.25 0.16 0.13 -0.04 2.88 2.87 1cedA13 ASN 56 HB3 -0.04 -0.03 0.10 -0.04 2.79 2.77 1cedA13 ASN 56 HD21 0.17 -0.12 0.05 -0.04 7.03 7.08 1cedA13 ASN 56 HD22 0.02 0.52 0.25 -0.04 7.74 8.50 1cedA13 GLY 57 H -0.04 0.54 -0.03 -0.55 8.43 8.35 1cedA13 GLY 57 HA2 0.01 0.12 0.11 -0.51 4.01 3.74 1cedA13 GLY 57 HA3 -0.05 -0.01 0.35 -0.51 4.01 3.78 1cedA13 LYS 58 H -0.02 0.57 0.21 -0.55 8.42 8.62 1cedA13 LYS 58 HA -0.04 0.11 0.69 -0.75 4.32 4.33 1cedA13 LYS 58 HB2 -0.01 0.01 -0.25 -0.04 1.87 1.57 1cedA13 LYS 58 HB3 -0.01 0.07 -0.01 -0.04 1.79 1.79 1cedA13 LYS 58 HG2 0.04 -0.02 -0.00 -0.04 1.46 1.44 1cedA13 LYS 58 HG3 0.00 -0.09 0.11 -0.04 1.46 1.45 1cedA13 LYS 58 HD2 -0.09 0.23 0.03 -0.04 1.69 1.82 1cedA13 LYS 58 HD3 -0.15 -0.01 -0.18 -0.04 1.68 1.29 1cedA13 LYS 58 HE2 0.07 -0.01 0.02 -0.04 2.99 3.03 1cedA13 LYS 58 HE3 -0.13 -0.00 -0.04 -0.04 2.99 2.78 1cedA13 GLY 59 H -0.05 0.12 0.11 -0.55 8.43 8.06 1cedA13 GLY 59 HA2 -0.05 0.00 0.42 -0.51 4.01 3.87 1cedA13 GLY 59 HA3 -0.09 0.04 0.34 -0.51 4.01 3.78 1cedA13 ALA 60 H -0.05 0.08 0.20 -0.55 8.40 8.08 1cedA13 ALA 60 HA -0.05 0.01 0.29 -0.75 4.34 3.83 1cedA13 ALA 60 HB3 -0.06 0.01 0.05 -0.04 1.41 1.37 1cedA13 MET 61 H -0.04 0.57 -0.44 -0.55 8.47 8.01 1cedA13 MET 61 HA 0.02 0.19 0.82 -0.75 4.52 4.79 1cedA13 MET 61 HB2 0.05 0.07 -0.18 -0.04 2.15 2.05 1cedA13 MET 61 HB3 0.02 -0.24 -0.10 -0.04 2.03 1.67 1cedA13 MET 61 HG2 0.13 0.01 -0.25 -0.04 2.63 2.48 1cedA13 MET 61 HG3 0.21 0.11 -0.07 -0.04 2.56 2.76 1cedA13 MET 61 HE3 0.26 0.02 -0.21 -0.04 2.10 2.14 1cedA13 PRO 62 HA -0.19 0.00 0.46 -0.51 4.44 4.20 1cedA13 PRO 62 HB2 -0.72 0.15 -0.05 -0.04 2.28 1.62 1cedA13 PRO 62 HB3 -0.30 -0.02 0.08 -0.04 2.02 1.74 1cedA13 PRO 62 HG2 -0.27 0.04 0.02 -0.04 2.03 1.77 1cedA13 PRO 62 HG3 -0.19 0.03 0.04 -0.04 2.03 1.86 1cedA13 PRO 62 HD2 0.07 0.10 0.20 -0.04 3.68 4.00 1cedA13 PRO 62 HD3 -0.06 0.14 0.04 -0.04 3.65 3.73 1cedA13 ALA 63 H -0.22 0.05 0.18 -0.55 8.40 7.87 1cedA13 ALA 63 HA -0.04 0.16 0.42 -0.75 4.34 4.13 1cedA13 ALA 63 HB3 -0.09 0.06 0.06 -0.04 1.41 1.40 1cedA13 TRP 64 H 0.20 0.63 0.40 -0.55 7.97 8.65 1cedA13 TRP 64 HA 0.00 0.15 0.74 -0.75 4.62 4.76 1cedA13 TRP 64 HB2 0.02 0.10 -0.02 -0.04 3.23 3.29 1cedA13 TRP 64 HB3 0.02 -0.23 0.09 -0.04 3.23 3.07 1cedA13 TRP 64 HD1 0.02 0.20 0.06 -0.04 7.22 7.46 1cedA13 TRP 64 HE1 0.02 0.00 -0.07 -0.04 10.20 10.12 1cedA13 TRP 64 HE3 0.01 -0.13 -0.07 -0.04 7.59 7.36 1cedA13 TRP 64 HZ2 -0.01 0.08 -0.00 -0.04 7.44 7.47 1cedA13 TRP 64 HZ3 -0.00 -0.03 -0.05 -0.04 7.13 7.01 1cedA13 TRP 64 HH2 -0.02 0.03 0.02 -0.04 7.19 7.18 1cedA13 ASP 65 H 0.07 0.41 0.09 -0.55 8.40 8.42 1cedA13 ASP 65 HA 0.09 -0.09 0.46 -0.75 4.63 4.33 1cedA13 ASP 65 HB2 0.04 -0.04 0.05 -0.04 2.71 2.71 1cedA13 ASP 65 HB3 0.04 0.08 0.10 -0.04 2.70 2.88 1cedA13 GLY 66 H 0.07 0.09 0.23 -0.55 8.43 8.28 1cedA13 GLY 66 HA2 0.05 -0.04 0.33 -0.51 4.01 3.84 1cedA13 GLY 66 HA3 0.04 0.03 0.26 -0.51 4.01 3.82 1cedA13 ARG 67 H 0.13 0.48 -0.58 -0.55 8.46 7.94 1cedA13 ARG 67 HA 0.09 0.09 0.75 -0.75 4.34 4.52 1cedA13 ARG 67 HB2 0.27 0.05 0.05 -0.04 1.90 2.23 1cedA13 ARG 67 HB3 0.26 -0.06 0.00 -0.04 1.80 1.96 1cedA13 ARG 67 HG2 0.00 -0.06 -0.01 -0.04 1.67 1.56 1cedA13 ARG 67 HG3 0.02 0.02 -0.21 -0.04 1.67 1.45 1cedA13 ARG 67 HD2 -0.11 0.00 -0.06 -0.04 3.22 3.01 1cedA13 ARG 67 HD3 -0.25 -0.03 0.01 -0.04 3.22 2.90 1cedA13 LEU 68 H 0.21 0.37 0.14 -0.55 8.37 8.54 1cedA13 LEU 68 HA 0.08 0.11 0.75 -0.75 4.35 4.53 1cedA13 LEU 68 HB2 0.10 0.03 0.03 -0.04 1.64 1.76 1cedA13 LEU 68 HB3 0.02 -0.15 0.03 -0.04 1.64 1.50 1cedA13 LEU 68 HG 0.30 0.04 -0.11 -0.04 1.64 1.83 1cedA13 LEU 68 HD13 -0.35 0.00 -0.09 -0.04 0.93 0.45 1cedA13 LEU 68 HD23 -0.06 0.03 -0.06 -0.04 0.89 0.75 1cedA13 ASP 69 H 0.03 0.09 0.08 -0.55 8.40 8.06 1cedA13 ASP 69 HA 0.04 0.21 0.54 -0.75 4.63 4.66 1cedA13 ASP 69 HB2 0.02 0.17 0.11 -0.04 2.71 2.98 1cedA13 ASP 69 HB3 0.02 -0.20 0.07 -0.04 2.70 2.55 1cedA13 GLU 70 H 0.02 0.21 0.15 -0.55 8.60 8.44 1cedA13 GLU 70 HA 0.03 0.14 0.40 -0.75 4.29 4.11 1cedA13 GLU 70 HB2 0.02 -0.04 0.15 -0.04 2.09 2.17 1cedA13 GLU 70 HB3 0.02 0.05 0.03 -0.04 1.99 2.05 1cedA13 GLU 70 HG2 0.03 0.05 0.05 -0.04 2.34 2.43 1cedA13 GLU 70 HG3 0.02 -0.01 0.12 -0.04 2.34 2.42 1cedA13 ASP 71 H 0.01 0.10 -0.06 -0.55 8.40 7.90 1cedA13 ASP 71 HA 0.01 0.12 0.36 -0.75 4.63 4.36 1cedA13 ASP 71 HB2 0.01 0.06 0.10 -0.04 2.71 2.83 1cedA13 ASP 71 HB3 0.01 -0.05 0.08 -0.04 2.70 2.70 1cedA13 GLU 72 H 0.01 0.01 -0.27 -0.55 8.60 7.80 1cedA13 GLU 72 HA -0.01 0.04 0.32 -0.75 4.29 3.89 1cedA13 GLU 72 HB2 0.00 -0.03 0.09 -0.04 2.09 2.11 1cedA13 GLU 72 HB3 0.01 0.10 0.09 -0.04 1.99 2.16 1cedA13 GLU 72 HG2 -0.03 0.07 -0.12 -0.04 2.34 2.22 1cedA13 GLU 72 HG3 -0.02 0.01 0.01 -0.04 2.34 2.29 1cedA13 ILE 73 H 0.02 0.71 -0.15 -0.55 8.25 8.28 1cedA13 ILE 73 HA 0.01 0.03 0.34 -0.75 4.18 3.80 1cedA13 ILE 73 HB 0.03 0.08 0.13 -0.04 1.89 2.10 1cedA13 ILE 73 HG12 0.05 -0.03 -0.12 -0.04 1.49 1.36 1cedA13 ILE 73 HG13 0.07 -0.03 -0.18 -0.04 1.21 1.02 1cedA13 ILE 73 HG23 0.05 -0.01 -0.16 -0.04 0.93 0.77 1cedA13 ILE 73 HD13 0.12 0.02 -0.14 -0.04 0.88 0.83 1cedA13 ALA 74 H 0.02 0.64 -0.17 -0.55 8.40 8.34 1cedA13 ALA 74 HA 0.01 -0.03 0.37 -0.75 4.34 3.94 1cedA13 ALA 74 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1cedA13 GLY 75 H 0.01 0.57 -0.20 -0.55 8.43 8.26 1cedA13 GLY 75 HA2 0.03 -0.02 0.36 -0.51 4.01 3.88 1cedA13 GLY 75 HA3 0.02 -0.03 0.32 -0.51 4.01 3.80 1cedA13 VAL 76 H 0.03 0.69 0.05 -0.55 8.24 8.46 1cedA13 VAL 76 HA 0.18 -0.02 0.49 -0.75 4.13 4.03 1cedA13 VAL 76 HB 0.00 0.04 0.12 -0.04 2.12 2.24 1cedA13 VAL 76 HG13 -0.02 0.04 -0.04 -0.04 0.97 0.91 1cedA13 VAL 76 HG23 0.14 0.04 0.03 -0.04 0.95 1.12 1cedA13 ALA 77 H 0.05 0.66 -0.12 -0.55 8.40 8.44 1cedA13 ALA 77 HA 0.08 0.03 0.40 -0.75 4.34 4.09 1cedA13 ALA 77 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 1cedA13 ALA 78 H 0.02 0.69 -0.01 -0.55 8.40 8.56 1cedA13 ALA 78 HA -0.00 -0.08 0.35 -0.75 4.34 3.85 1cedA13 ALA 78 HB3 -0.00 0.00 -0.05 -0.04 1.41 1.32 1cedA13 TYR 79 H 0.15 0.63 -0.25 -0.55 8.29 8.27 1cedA13 TYR 79 HA -0.07 0.02 0.48 -0.75 4.56 4.24 1cedA13 TYR 79 HB2 -0.03 -0.07 0.11 -0.04 3.06 3.02 1cedA13 TYR 79 HB3 -0.01 0.13 0.21 -0.04 2.98 3.26 1cedA13 TYR 79 HD2 -0.07 -0.00 0.01 -0.04 7.15 7.04 1cedA13 TYR 79 HE2 -0.57 0.01 -0.04 -0.04 6.85 6.20 1cedA13 VAL 80 H 0.01 0.65 0.04 -0.55 8.24 8.39 1cedA13 VAL 80 HA -0.47 -0.03 0.44 -0.75 4.13 3.32 1cedA13 VAL 80 HB 0.08 0.19 0.24 -0.04 2.12 2.59 1cedA13 VAL 80 HG13 0.17 -0.02 -0.10 -0.04 0.97 0.98 1cedA13 VAL 80 HG23 0.21 -0.01 0.05 -0.04 0.95 1.17 1cedA13 TYR 81 H 0.06 0.64 -0.22 -0.55 8.29 8.21 1cedA13 TYR 81 HA -0.07 -0.05 0.36 -0.75 4.56 4.05 1cedA13 TYR 81 HB2 -0.14 0.05 0.03 -0.04 3.06 2.96 1cedA13 TYR 81 HB3 -0.12 0.19 0.11 -0.04 2.98 3.12 1cedA13 TYR 81 HD2 -0.29 0.06 -0.16 -0.04 7.15 6.72 1cedA13 TYR 81 HE2 -0.55 -0.03 -0.38 -0.04 6.85 5.85 1cedA13 ASP 82 H -0.05 0.74 -0.01 -0.55 8.40 8.54 1cedA13 ASP 82 HA -0.04 -0.04 0.40 -0.75 4.63 4.19 1cedA13 ASP 82 HB2 -0.04 0.39 0.23 -0.04 2.71 3.25 1cedA13 ASP 82 HB3 -0.18 -0.07 0.16 -0.04 2.70 2.57 1cedA13 GLN 83 H -0.53 0.73 0.02 -0.55 8.47 8.14 1cedA13 GLN 83 HA -0.65 -0.06 0.40 -0.75 4.36 3.30 1cedA13 GLN 83 HB2 -1.23 0.01 0.06 -0.04 2.15 0.96 1cedA13 GLN 83 HB3 -1.22 0.13 0.17 -0.04 2.02 1.06 1cedA13 GLN 83 HG2 -2.70 0.03 -0.08 -0.04 2.40 -0.39 1cedA13 GLN 83 HG3 -3.51 -0.07 -0.21 -0.04 2.39 -1.44 1cedA13 GLN 83 HE21 -0.14 0.02 -0.09 -0.04 6.97 6.72 1cedA13 GLN 83 HE22 -0.38 0.00 -0.07 -0.04 7.69 7.20 1cedA13 ALA 84 H -0.45 0.80 -0.08 -0.55 8.40 8.12 1cedA13 ALA 84 HA -0.24 -0.11 0.50 -0.75 4.34 3.73 1cedA13 ALA 84 HB3 0.19 0.00 0.14 -0.04 1.41 1.69 1cedA13 ALA 85 H -0.09 0.84 0.08 -0.55 8.40 8.69 1cedA13 ALA 85 HA -0.29 -0.07 0.43 -0.75 4.34 3.65 1cedA13 ALA 85 HB3 -0.04 0.00 0.14 -0.04 1.41 1.48 1cedA13 GLY 86 H -0.18 0.65 -0.16 -0.55 8.43 8.19 1cedA13 GLY 86 HA2 -0.10 0.03 0.45 -0.51 4.01 3.87 1cedA13 GLY 86 HA3 -0.14 -0.00 0.26 -0.51 4.01 3.62 1cedA13 ASN 87 H -0.17 0.54 -0.58 -0.55 8.53 7.77 1cedA13 ASN 87 HA -0.15 -0.04 0.41 -0.75 4.76 4.23 1cedA13 ASN 87 HB2 -0.03 0.02 0.18 -0.04 2.88 3.00 1cedA13 ASN 87 HB3 -0.03 0.06 0.25 -0.04 2.79 3.03 1cedA13 ASN 87 HD21 0.15 -0.10 -0.08 -0.04 7.03 6.95 1cedA13 ASN 87 HD22 0.04 0.12 0.03 -0.04 7.74 7.90 1cedA13 LYS 88 H -0.36 0.62 -0.01 -0.55 8.42 8.11 1cedA13 LYS 88 HA -0.09 0.15 0.68 -0.75 4.32 4.31 1cedA13 LYS 88 HB2 -0.37 0.01 0.11 -0.04 1.87 1.58 1cedA13 LYS 88 HB3 -0.18 -0.04 0.06 -0.04 1.79 1.59 1cedA13 LYS 88 HG2 -0.12 -0.07 0.01 -0.04 1.46 1.24 1cedA13 LYS 88 HG3 -0.09 0.04 0.03 -0.04 1.46 1.39 1cedA13 LYS 88 HD2 -0.10 -0.00 -0.03 -0.04 1.69 1.51 1cedA13 LYS 88 HD3 -0.17 -0.01 -0.19 -0.04 1.68 1.26 1cedA13 LYS 88 HE2 -0.26 -0.04 -0.13 -0.04 2.99 2.52 1cedA13 LYS 88 HE3 -0.13 -0.07 -0.06 -0.04 2.99 2.69 1cedA13 TRP 89 H -0.19 0.08 -0.31 -0.55 7.97 7.01 1cedA13 TRP 89 HA -0.03 0.09 0.21 -0.75 4.62 4.13 1cedA13 TRP 89 HB2 -0.04 0.01 -0.05 -0.04 3.23 3.12 1cedA13 TRP 89 HB3 -0.02 -0.01 -0.05 -0.04 3.23 3.11 1cedA13 TRP 89 HD1 -0.07 -0.07 -0.01 -0.04 7.22 7.03 1cedA13 TRP 89 HE1 -0.08 0.48 -0.03 -0.04 10.20 10.53 1cedA13 TRP 89 HE3 -0.06 -0.02 -0.23 -0.04 7.59 7.24 1cedA13 TRP 89 HZ2 -0.20 0.02 0.05 -0.04 7.44 7.27 1cedA13 TRP 89 HZ3 -0.28 -0.01 -0.08 -0.04 7.13 6.72 1cedA13 TRP 89 HH2 -0.80 -0.03 0.01 -0.04 7.19 6.33