============================================================================= 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 5.570 -0.094 3.552 -99.200 -91.000 HIS 19 0.900 2.111 5.585 2.242 -99.200 -91.000 HIS 30 0.900 -6.064 8.443 1.610 -99.200 -91.000 PHE 40 1.000 -9.510 9.014 4.377 -99.200 -91.000 PHE 45 1.000 -7.871 -4.480 5.616 -99.200 -91.000 TYR 52 0.840 -8.363 1.015 -8.109 -99.200 -91.000 TRP 64 1.040 4.486 2.572 -6.580 -99.200 -91.000 TRP6 64 1.020 6.859 2.859 -6.438 -99.200 -91.000 TYR 79 0.840 4.915 -5.351 4.964 -99.200 -91.000 TYR 81 0.840 -6.312 -7.413 3.396 -99.200 -91.000 TRP 89 1.040 0.091 0.103 9.550 -99.200 -91.000 TRP6 89 1.020 1.939 -0.227 8.057 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cedA19 GLU 1 HA -0.00 -0.02 0.13 -0.75 4.29 3.65 1cedA19 GLU 1 HB2 -0.00 -0.02 0.07 -0.04 2.09 2.10 1cedA19 GLU 1 HB3 -0.00 0.04 0.07 -0.04 1.99 2.06 1cedA19 GLU 1 HG2 -0.00 0.05 0.02 -0.04 2.34 2.37 1cedA19 GLU 1 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 1cedA19 ALA 2 H 0.00 0.10 0.09 -0.55 8.40 8.04 1cedA19 ALA 2 HA 0.01 0.05 0.18 -0.75 4.34 3.82 1cedA19 ALA 2 HB3 -0.01 0.05 -0.07 -0.04 1.41 1.34 1cedA19 ASP 3 H 0.00 0.05 -0.18 -0.55 8.40 7.73 1cedA19 ASP 3 HA 0.01 0.18 0.44 -0.75 4.63 4.50 1cedA19 ASP 3 HB2 0.00 0.18 0.02 -0.04 2.71 2.87 1cedA19 ASP 3 HB3 -0.00 -0.01 0.07 -0.04 2.70 2.71 1cedA19 LEU 4 H 0.02 0.21 0.19 -0.55 8.37 8.24 1cedA19 LEU 4 HA 0.12 0.16 0.49 -0.75 4.35 4.38 1cedA19 LEU 4 HB2 0.05 -0.01 0.08 -0.04 1.64 1.72 1cedA19 LEU 4 HB3 0.15 0.05 0.05 -0.04 1.64 1.85 1cedA19 LEU 4 HG 0.03 -0.01 0.11 -0.04 1.64 1.72 1cedA19 LEU 4 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 1cedA19 LEU 4 HD23 0.04 0.03 -0.17 -0.04 0.89 0.76 1cedA19 ALA 5 H 0.00 0.09 -0.02 -0.55 8.40 7.92 1cedA19 ALA 5 HA -0.06 0.16 0.52 -0.75 4.34 4.20 1cedA19 ALA 5 HB3 -0.02 0.04 0.06 -0.04 1.41 1.45 1cedA19 LEU 6 H -0.02 0.05 -0.18 -0.55 8.37 7.68 1cedA19 LEU 6 HA -0.04 0.09 0.43 -0.75 4.35 4.08 1cedA19 LEU 6 HB2 -0.01 0.04 0.05 -0.04 1.64 1.68 1cedA19 LEU 6 HB3 -0.01 -0.00 0.02 -0.04 1.64 1.61 1cedA19 LEU 6 HG -0.01 0.05 -0.30 -0.04 1.64 1.33 1cedA19 LEU 6 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 1cedA19 LEU 6 HD23 -0.00 -0.02 -0.12 -0.04 0.89 0.70 1cedA19 GLY 7 H -0.02 0.55 -0.34 -0.55 8.43 8.08 1cedA19 GLY 7 HA2 0.00 -0.05 0.05 -0.51 4.01 3.50 1cedA19 GLY 7 HA3 0.05 0.24 -0.04 -0.51 4.01 3.75 1cedA19 LYS 8 H -0.35 0.59 -0.25 -0.55 8.42 7.86 1cedA19 LYS 8 HA -1.10 -0.03 0.45 -0.75 4.32 2.89 1cedA19 LYS 8 HB2 -0.67 0.03 0.13 -0.04 1.87 1.32 1cedA19 LYS 8 HB3 -0.25 0.08 0.20 -0.04 1.79 1.79 1cedA19 LYS 8 HG2 -0.14 0.01 -0.27 -0.04 1.46 1.01 1cedA19 LYS 8 HG3 -0.31 -0.06 0.02 -0.04 1.46 1.07 1cedA19 LYS 8 HD2 -0.05 -0.00 -0.01 -0.04 1.69 1.59 1cedA19 LYS 8 HD3 -0.05 -0.00 -0.03 -0.04 1.68 1.55 1cedA19 LYS 8 HE2 0.08 0.01 -0.03 -0.04 2.99 3.00 1cedA19 LYS 8 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 1cedA19 ALA 9 H -0.13 0.69 -0.00 -0.55 8.40 8.41 1cedA19 ALA 9 HA -0.05 -0.01 0.36 -0.75 4.34 3.89 1cedA19 ALA 9 HB3 -0.04 0.00 0.10 -0.04 1.41 1.43 1cedA19 VAL 10 H -0.07 0.63 -0.17 -0.55 8.24 8.08 1cedA19 VAL 10 HA -0.08 0.02 0.48 -0.75 4.13 3.79 1cedA19 VAL 10 HB -0.05 0.15 0.14 -0.04 2.12 2.32 1cedA19 VAL 10 HG13 -0.16 -0.02 -0.13 -0.04 0.97 0.62 1cedA19 VAL 10 HG23 -0.04 0.02 -0.04 -0.04 0.95 0.85 1cedA19 PHE 11 H 0.02 0.72 0.01 -0.55 8.34 8.53 1cedA19 PHE 11 HA -0.07 -0.08 0.40 -0.75 4.62 4.12 1cedA19 PHE 11 HB2 -0.03 0.11 0.16 -0.04 3.15 3.36 1cedA19 PHE 11 HB3 -0.17 0.09 0.26 -0.04 3.06 3.19 1cedA19 PHE 11 HD2 0.19 0.04 -0.09 -0.04 7.28 7.38 1cedA19 PHE 11 HE2 0.17 -0.06 -0.06 -0.04 7.38 7.39 1cedA19 PHE 11 HZ 0.08 0.24 -0.09 -0.04 7.32 7.50 1cedA19 ASP 12 H 0.10 0.79 0.04 -0.55 8.40 8.77 1cedA19 ASP 12 HA 0.10 -0.05 0.37 -0.75 4.63 4.29 1cedA19 ASP 12 HB2 -0.00 0.17 0.08 -0.04 2.71 2.92 1cedA19 ASP 12 HB3 0.03 -0.02 -0.01 -0.04 2.70 2.65 1cedA19 GLY 13 H -0.08 0.41 -0.37 -0.55 8.43 7.84 1cedA19 GLY 13 HA2 -0.03 0.06 0.59 -0.51 4.01 4.11 1cedA19 GLY 13 HA3 -0.05 0.02 0.32 -0.51 4.01 3.78 1cedA19 ASN 14 H -0.23 0.51 0.17 -0.55 8.53 8.43 1cedA19 ASN 14 HA -0.07 0.15 0.44 -0.75 4.76 4.52 1cedA19 ASN 14 HB2 -0.53 0.00 0.01 -0.04 2.88 2.32 1cedA19 ASN 14 HB3 -1.16 0.00 -0.04 -0.04 2.79 1.55 1cedA19 ASN 14 HD21 -0.08 -0.06 0.02 -0.04 7.03 6.88 1cedA19 ASN 14 HD22 -0.17 0.46 0.24 -0.04 7.74 8.23 1cedA19 CYS 15 H -0.46 0.54 0.26 -0.55 8.50 8.29 1cedA19 CYS 15 HA -0.21 0.18 0.59 -0.75 4.58 4.39 1cedA19 CYS 15 HB2 -1.84 -0.01 0.15 -0.04 2.97 1.24 1cedA19 CYS 15 HB3 -0.47 0.00 0.03 -0.04 2.97 2.49 1cedA19 ALA 16 H -0.62 0.63 0.12 -0.55 8.40 7.99 1cedA19 ALA 16 HA -0.04 -0.14 0.39 -0.75 4.34 3.79 1cedA19 ALA 16 HB3 -0.01 0.07 0.02 -0.04 1.41 1.45 1cedA19 ALA 17 H -0.10 0.16 -0.64 -0.55 8.40 7.27 1cedA19 ALA 17 HA -0.02 0.04 0.33 -0.75 4.34 3.93 1cedA19 ALA 17 HB3 0.00 0.05 -0.05 -0.04 1.41 1.38 1cedA19 CYS 18 H -0.08 0.42 -0.19 -0.55 8.50 8.10 1cedA19 CYS 18 HA -0.11 0.18 0.90 -0.75 4.58 4.79 1cedA19 CYS 18 HB2 -0.31 0.05 0.08 -0.04 2.97 2.76 1cedA19 CYS 18 HB3 -0.36 -0.13 0.03 -0.04 2.97 2.47 1cedA19 HIS 19 H -0.01 0.38 0.07 -0.55 8.41 8.31 1cedA19 HIS 19 HA -0.05 0.16 0.05 -0.75 4.63 4.05 1cedA19 HIS 19 HB2 0.05 -0.00 -0.17 -0.04 3.26 3.10 1cedA19 HIS 19 HB3 0.03 0.01 -0.21 -0.04 3.20 2.98 1cedA19 HIS 19 HD2 -0.04 0.04 -0.01 -0.04 6.97 6.91 1cedA19 HIS 19 HE1 -0.01 0.05 -0.10 -0.04 7.75 7.66 1cedA19 ALA 20 H 0.05 0.37 0.05 -0.55 8.40 8.33 1cedA19 ALA 20 HA 0.11 -0.07 0.34 -0.75 4.34 3.96 1cedA19 ALA 20 HB3 0.03 0.05 -0.04 -0.04 1.41 1.41 1cedA19 GLY 21 H 0.39 0.06 -0.16 -0.55 8.43 8.17 1cedA19 GLY 21 HA2 0.23 -0.01 0.29 -0.51 4.01 4.01 1cedA19 GLY 21 HA3 -0.00 0.15 0.69 -0.51 4.01 4.34 1cedA19 GLY 22 H -0.68 0.15 0.04 -0.55 8.43 7.39 1cedA19 GLY 22 HA2 -1.28 0.15 0.72 -0.51 4.01 3.09 1cedA19 GLY 22 HA3 -1.82 -0.01 0.28 -0.51 4.01 1.95 1cedA19 GLY 23 H -0.19 0.56 -0.39 -0.55 8.43 7.86 1cedA19 GLY 23 HA2 -0.09 0.04 0.25 -0.51 4.01 3.71 1cedA19 GLY 23 HA3 -0.07 0.06 0.18 -0.51 4.01 3.68 1cedA19 ASN 24 H 0.06 0.18 0.09 -0.55 8.53 8.31 1cedA19 ASN 24 HA -0.07 0.01 0.36 -0.75 4.76 4.32 1cedA19 ASN 24 HB2 0.05 -0.00 -0.16 -0.04 2.88 2.72 1cedA19 ASN 24 HB3 -0.01 -0.03 -0.31 -0.04 2.79 2.40 1cedA19 ASN 24 HD21 0.03 0.00 -0.05 -0.04 7.03 6.98 1cedA19 ASN 24 HD22 -0.07 -0.18 -0.08 -0.04 7.74 7.37 1cedA19 ASN 25 H -0.11 0.51 0.31 -0.55 8.53 8.70 1cedA19 ASN 25 HA -0.04 0.09 0.59 -0.75 4.76 4.65 1cedA19 ASN 25 HB2 -0.04 -0.06 0.08 -0.04 2.88 2.82 1cedA19 ASN 25 HB3 -0.05 0.15 0.13 -0.04 2.79 2.98 1cedA19 ASN 25 HD21 -0.10 -0.08 0.14 -0.04 7.03 6.95 1cedA19 ASN 25 HD22 -0.12 0.61 0.35 -0.04 7.74 8.54 1cedA19 VAL 26 H -0.11 0.05 -0.08 -0.55 8.24 7.56 1cedA19 VAL 26 HA -0.06 0.09 0.28 -0.75 4.13 3.69 1cedA19 VAL 26 HB -0.11 -0.07 0.06 -0.04 2.12 1.96 1cedA19 VAL 26 HG13 -0.07 0.02 -0.05 -0.04 0.97 0.83 1cedA19 VAL 26 HG23 -0.10 0.03 0.07 -0.04 0.95 0.90 1cedA19 ILE 27 H -0.08 0.07 -0.29 -0.55 8.25 7.40 1cedA19 ILE 27 HA -0.05 0.21 0.73 -0.75 4.18 4.32 1cedA19 ILE 27 HB -0.13 -0.01 0.10 -0.04 1.89 1.80 1cedA19 ILE 27 HG12 -0.07 0.14 -0.13 -0.04 1.49 1.40 1cedA19 ILE 27 HG13 -0.10 -0.06 -0.30 -0.04 1.21 0.71 1cedA19 ILE 27 HG23 -0.07 -0.04 -0.02 -0.04 0.93 0.76 1cedA19 ILE 27 HD13 -0.11 -0.01 -0.05 -0.04 0.88 0.67 1cedA19 PRO 28 HA -0.01 0.39 0.15 -0.51 4.44 4.46 1cedA19 PRO 28 HB2 0.00 -0.07 0.00 -0.04 2.28 2.18 1cedA19 PRO 28 HB3 -0.00 0.03 0.02 -0.04 2.02 2.03 1cedA19 PRO 28 HG2 -0.01 -0.01 0.04 -0.04 2.03 2.00 1cedA19 PRO 28 HG3 -0.01 0.17 0.01 -0.04 2.03 2.15 1cedA19 PRO 28 HD2 -0.02 0.02 0.11 -0.04 3.68 3.75 1cedA19 PRO 28 HD3 -0.03 0.41 -0.18 -0.04 3.65 3.81 1cedA19 ASP 29 H 0.01 0.07 -0.26 -0.55 8.40 7.67 1cedA19 ASP 29 HA 0.07 0.11 0.57 -0.75 4.63 4.62 1cedA19 ASP 29 HB2 0.16 -0.01 0.06 -0.04 2.71 2.88 1cedA19 ASP 29 HB3 0.06 0.01 0.04 -0.04 2.70 2.77 1cedA19 HIS 30 H 0.03 0.47 -0.16 -0.55 8.41 8.20 1cedA19 HIS 30 HA -0.10 0.07 0.38 -0.75 4.63 4.22 1cedA19 HIS 30 HB2 -0.49 -0.07 0.05 -0.04 3.26 2.71 1cedA19 HIS 30 HB3 -0.16 0.05 0.14 -0.04 3.20 3.19 1cedA19 HIS 30 HD2 -0.46 -0.01 -0.01 -0.04 6.97 6.44 1cedA19 HIS 30 HE1 0.12 -0.02 -0.12 -0.04 7.75 7.68 1cedA19 THR 31 H 0.15 0.45 -0.37 -0.55 8.28 7.97 1cedA19 THR 31 HA 0.07 -0.01 0.36 -0.75 4.39 4.05 1cedA19 THR 31 HB -0.09 0.04 0.09 -0.04 4.32 4.32 1cedA19 THR 31 HG23 0.00 -0.00 0.03 -0.04 1.22 1.21 1cedA19 LEU 32 H -0.18 0.54 0.25 -0.55 8.37 8.44 1cedA19 LEU 32 HA 0.11 0.13 0.41 -0.75 4.35 4.25 1cedA19 LEU 32 HB2 -0.45 -0.07 0.19 -0.04 1.64 1.27 1cedA19 LEU 32 HB3 0.28 -0.02 0.18 -0.04 1.64 2.03 1cedA19 LEU 32 HG -0.33 0.03 0.02 -0.04 1.64 1.32 1cedA19 LEU 32 HD13 -0.09 0.01 -0.00 -0.04 0.93 0.81 1cedA19 LEU 32 HD23 -0.33 0.02 -0.10 -0.04 0.89 0.43 1cedA19 GLN 33 H 0.09 0.35 -0.71 -0.55 8.47 7.64 1cedA19 GLN 33 HA 0.26 0.14 0.59 -0.75 4.36 4.59 1cedA19 GLN 33 HB2 0.07 0.11 0.03 -0.04 2.15 2.31 1cedA19 GLN 33 HB3 0.05 -0.20 -0.08 -0.04 2.02 1.74 1cedA19 GLN 33 HG2 0.04 0.02 -0.04 -0.04 2.40 2.39 1cedA19 GLN 33 HG3 0.04 0.06 0.01 -0.04 2.39 2.46 1cedA19 GLN 33 HE21 0.12 0.08 0.06 -0.04 6.97 7.20 1cedA19 GLN 33 HE22 0.12 0.03 0.01 -0.04 7.69 7.81 1cedA19 LYS 34 H 0.03 0.26 0.17 -0.55 8.42 8.32 1cedA19 LYS 34 HA -0.17 0.08 0.39 -0.75 4.32 3.87 1cedA19 LYS 34 HB2 -0.40 0.15 0.06 -0.04 1.87 1.64 1cedA19 LYS 34 HB3 -0.23 -0.06 0.18 -0.04 1.79 1.64 1cedA19 LYS 34 HG2 -0.47 -0.03 -0.15 -0.04 1.46 0.76 1cedA19 LYS 34 HG3 -1.64 -0.02 0.03 -0.04 1.46 -0.21 1cedA19 LYS 34 HD2 -0.61 0.09 0.04 -0.04 1.69 1.17 1cedA19 LYS 34 HD3 -0.33 0.01 0.03 -0.04 1.68 1.34 1cedA19 LYS 34 HE2 -0.70 -0.01 0.03 -0.04 2.99 2.26 1cedA19 LYS 34 HE3 -0.29 0.05 0.03 -0.04 2.99 2.73 1cedA19 ALA 35 H -0.08 0.15 -0.05 -0.55 8.40 7.87 1cedA19 ALA 35 HA -0.10 0.07 0.30 -0.75 4.34 3.86 1cedA19 ALA 35 HB3 -0.06 0.03 0.04 -0.04 1.41 1.38 1cedA19 ALA 36 H 0.03 0.07 -0.62 -0.55 8.40 7.34 1cedA19 ALA 36 HA -0.10 0.08 0.50 -0.75 4.34 4.07 1cedA19 ALA 36 HB3 0.21 0.03 0.12 -0.04 1.41 1.73 1cedA19 ILE 37 H 0.14 0.73 0.05 -0.55 8.25 8.61 1cedA19 ILE 37 HA 0.19 -0.04 0.43 -0.75 4.18 4.01 1cedA19 ILE 37 HB 0.25 0.18 0.17 -0.04 1.89 2.44 1cedA19 ILE 37 HG12 0.22 -0.04 -0.08 -0.04 1.49 1.55 1cedA19 ILE 37 HG13 0.23 0.03 -0.04 -0.04 1.21 1.38 1cedA19 ILE 37 HG23 0.31 -0.03 -0.32 -0.04 0.93 0.85 1cedA19 ILE 37 HD13 0.28 0.00 -0.21 -0.04 0.88 0.91 1cedA19 GLU 38 H 0.02 0.63 -0.13 -0.55 8.60 8.57 1cedA19 GLU 38 HA 0.06 -0.11 0.19 -0.75 4.29 3.68 1cedA19 GLU 38 HB2 -0.06 0.04 0.04 -0.04 2.09 2.07 1cedA19 GLU 38 HB3 -0.02 -0.00 0.02 -0.04 1.99 1.95 1cedA19 GLU 38 HG2 0.11 -0.21 0.06 -0.04 2.34 2.25 1cedA19 GLU 38 HG3 0.04 0.14 0.05 -0.04 2.34 2.52 1cedA19 GLN 39 H -0.19 0.30 -0.36 -0.55 8.47 7.69 1cedA19 GLN 39 HA -0.19 0.03 0.64 -0.75 4.36 4.09 1cedA19 GLN 39 HB2 -0.87 0.07 0.21 -0.04 2.15 1.51 1cedA19 GLN 39 HB3 -0.81 -0.06 -0.01 -0.04 2.02 1.10 1cedA19 GLN 39 HG2 -0.24 -0.05 0.03 -0.04 2.40 2.10 1cedA19 GLN 39 HG3 -0.23 0.04 0.07 -0.04 2.39 2.23 1cedA19 GLN 39 HE21 -0.18 -0.09 -0.07 -0.04 6.97 6.58 1cedA19 GLN 39 HE22 -0.26 0.43 -0.09 -0.04 7.69 7.73 1cedA19 PHE 40 H -0.21 0.68 0.09 -0.55 8.34 8.34 1cedA19 PHE 40 HA -0.08 0.04 0.29 -0.75 4.62 4.11 1cedA19 PHE 40 HB2 -0.45 0.07 0.06 -0.04 3.15 2.79 1cedA19 PHE 40 HB3 -0.66 -0.08 0.00 -0.04 3.06 2.28 1cedA19 PHE 40 HD2 -0.22 0.02 -0.02 -0.04 7.28 7.02 1cedA19 PHE 40 HE2 -0.05 0.05 -0.06 -0.04 7.38 7.28 1cedA19 PHE 40 HZ -0.03 -0.03 -0.08 -0.04 7.32 7.14 1cedA19 LEU 41 H 0.15 0.47 0.12 -0.55 8.37 8.57 1cedA19 LEU 41 HA 0.22 -0.02 0.39 -0.75 4.35 4.19 1cedA19 LEU 41 HB2 0.19 0.01 0.12 -0.04 1.64 1.91 1cedA19 LEU 41 HB3 0.15 -0.23 0.02 -0.04 1.64 1.54 1cedA19 LEU 41 HG 0.18 0.02 -0.22 -0.04 1.64 1.58 1cedA19 LEU 41 HD13 0.25 -0.00 -0.32 -0.04 0.93 0.81 1cedA19 LEU 41 HD23 0.22 0.00 -0.09 -0.04 0.89 0.98 1cedA19 ASP 42 H 0.19 0.20 0.22 -0.55 8.40 8.46 1cedA19 ASP 42 HA 0.09 0.08 0.50 -0.75 4.63 4.55 1cedA19 ASP 42 HB2 0.13 -0.02 0.16 -0.04 2.71 2.94 1cedA19 ASP 42 HB3 0.14 0.07 0.17 -0.04 2.70 3.03 1cedA19 GLY 43 H 0.06 0.41 0.18 -0.55 8.43 8.54 1cedA19 GLY 43 HA2 -0.03 -0.01 0.41 -0.51 4.01 3.87 1cedA19 GLY 43 HA3 0.01 0.01 0.14 -0.51 4.01 3.66 1cedA19 GLY 44 H 0.09 0.53 0.04 -0.55 8.43 8.55 1cedA19 GLY 44 HA2 0.10 0.18 0.27 -0.51 4.01 4.05 1cedA19 GLY 44 HA3 0.08 0.08 0.43 -0.51 4.01 4.09 1cedA19 PHE 45 H 0.23 0.17 0.04 -0.55 8.34 8.23 1cedA19 PHE 45 HA 0.11 0.08 0.42 -0.75 4.62 4.48 1cedA19 PHE 45 HB2 -0.01 0.00 0.10 -0.04 3.15 3.21 1cedA19 PHE 45 HB3 0.02 0.01 0.21 -0.04 3.06 3.26 1cedA19 PHE 45 HD2 -0.07 0.01 0.03 -0.04 7.28 7.21 1cedA19 PHE 45 HE2 -0.43 0.02 -0.02 -0.04 7.38 6.91 1cedA19 PHE 45 HZ -0.74 0.12 0.11 -0.04 7.32 6.77 1cedA19 ASN 46 H 0.06 0.59 0.10 -0.55 8.53 8.74 1cedA19 ASN 46 HA -0.01 0.16 0.76 -0.75 4.76 4.92 1cedA19 ASN 46 HB2 0.01 0.07 -0.09 -0.04 2.88 2.83 1cedA19 ASN 46 HB3 -0.03 -0.13 0.02 -0.04 2.79 2.61 1cedA19 ASN 46 HD21 0.06 -0.03 -0.11 -0.04 7.03 6.90 1cedA19 ASN 46 HD22 0.04 0.61 0.00 -0.04 7.74 8.35 1cedA19 ILE 47 H -0.29 0.20 0.12 -0.55 8.25 7.74 1cedA19 ILE 47 HA -0.29 0.11 0.32 -0.75 4.18 3.57 1cedA19 ILE 47 HB -0.25 -0.04 0.17 -0.04 1.89 1.73 1cedA19 ILE 47 HG12 -1.10 -0.00 0.03 -0.04 1.49 0.38 1cedA19 ILE 47 HG13 -0.45 0.06 0.04 -0.04 1.21 0.81 1cedA19 ILE 47 HG23 -0.14 0.01 -0.11 -0.04 0.93 0.65 1cedA19 ILE 47 HD13 -0.54 0.02 -0.05 -0.04 0.88 0.28 1cedA19 GLU 48 H -0.09 0.11 -0.03 -0.55 8.60 8.04 1cedA19 GLU 48 HA -0.01 0.05 0.36 -0.75 4.29 3.94 1cedA19 GLU 48 HB2 -0.05 0.03 -0.00 -0.04 2.09 2.03 1cedA19 GLU 48 HB3 -0.04 0.07 0.02 -0.04 1.99 2.00 1cedA19 GLU 48 HG2 -0.04 0.09 0.03 -0.04 2.34 2.38 1cedA19 GLU 48 HG3 -0.06 -0.02 0.08 -0.04 2.34 2.30 1cedA19 ALA 49 H -0.01 0.05 -0.40 -0.55 8.40 7.49 1cedA19 ALA 49 HA 0.03 0.06 0.29 -0.75 4.34 3.97 1cedA19 ALA 49 HB3 0.06 0.04 -0.09 -0.04 1.41 1.38 1cedA19 ILE 50 H 0.05 0.54 -0.10 -0.55 8.25 8.19 1cedA19 ILE 50 HA 0.14 0.02 0.42 -0.75 4.18 4.01 1cedA19 ILE 50 HB 0.03 0.07 0.18 -0.04 1.89 2.14 1cedA19 ILE 50 HG12 0.06 0.20 0.03 -0.04 1.49 1.74 1cedA19 ILE 50 HG13 0.12 -0.03 -0.07 -0.04 1.21 1.19 1cedA19 ILE 50 HG23 0.10 0.00 -0.09 -0.04 0.93 0.90 1cedA19 ILE 50 HD13 0.14 -0.01 -0.08 -0.04 0.88 0.88 1cedA19 VAL 51 H 0.05 0.71 -0.01 -0.55 8.24 8.45 1cedA19 VAL 51 HA 0.08 -0.04 0.28 -0.75 4.13 3.69 1cedA19 VAL 51 HB 0.06 0.12 0.15 -0.04 2.12 2.41 1cedA19 VAL 51 HG13 0.06 -0.02 -0.15 -0.04 0.97 0.82 1cedA19 VAL 51 HG23 0.01 0.02 -0.05 -0.04 0.95 0.89 1cedA19 TYR 52 H 0.21 0.74 -0.08 -0.55 8.29 8.61 1cedA19 TYR 52 HA 0.05 -0.09 0.41 -0.75 4.56 4.17 1cedA19 TYR 52 HB2 0.03 -0.08 0.06 -0.04 3.06 3.03 1cedA19 TYR 52 HB3 0.04 0.17 0.15 -0.04 2.98 3.30 1cedA19 TYR 52 HD2 0.05 0.03 -0.01 -0.04 7.15 7.19 1cedA19 TYR 52 HE2 0.05 -0.01 -0.01 -0.04 6.85 6.84 1cedA19 GLN 53 H 0.22 0.56 -0.17 -0.55 8.47 8.53 1cedA19 GLN 53 HA -0.13 -0.01 0.31 -0.75 4.36 3.78 1cedA19 GLN 53 HB2 0.16 -0.02 0.07 -0.04 2.15 2.32 1cedA19 GLN 53 HB3 0.13 0.16 0.20 -0.04 2.02 2.48 1cedA19 GLN 53 HG2 0.13 -0.03 -0.08 -0.04 2.40 2.38 1cedA19 GLN 53 HG3 0.11 0.02 -0.31 -0.04 2.39 2.17 1cedA19 GLN 53 HE21 0.03 -0.08 -0.09 -0.04 6.97 6.79 1cedA19 GLN 53 HE22 0.08 0.03 -0.12 -0.04 7.69 7.64 1cedA19 ILE 54 H 0.11 0.49 -0.07 -0.55 8.25 8.23 1cedA19 ILE 54 HA 0.24 0.06 0.34 -0.75 4.18 4.06 1cedA19 ILE 54 HB 0.09 0.11 0.12 -0.04 1.89 2.17 1cedA19 ILE 54 HG12 0.01 -0.09 -0.08 -0.04 1.49 1.29 1cedA19 ILE 54 HG13 0.04 0.02 -0.04 -0.04 1.21 1.19 1cedA19 ILE 54 HG23 0.05 -0.03 -0.16 -0.04 0.93 0.75 1cedA19 ILE 54 HD13 0.10 -0.03 -0.09 -0.04 0.88 0.82 1cedA19 GLU 55 H 0.10 0.74 -0.11 -0.55 8.60 8.78 1cedA19 GLU 55 HA 0.13 -0.12 0.33 -0.75 4.29 3.88 1cedA19 GLU 55 HB2 0.09 0.01 0.02 -0.04 2.09 2.17 1cedA19 GLU 55 HB3 0.06 0.10 0.23 -0.04 1.99 2.34 1cedA19 GLU 55 HG2 0.05 -0.03 -0.10 -0.04 2.34 2.23 1cedA19 GLU 55 HG3 0.07 -0.08 0.00 -0.04 2.34 2.29 1cedA19 ASN 56 H -0.06 0.54 0.11 -0.55 8.53 8.58 1cedA19 ASN 56 HA -0.03 -0.01 0.42 -0.75 4.76 4.39 1cedA19 ASN 56 HB2 -0.07 0.03 0.13 -0.04 2.88 2.93 1cedA19 ASN 56 HB3 -0.02 -0.11 0.09 -0.04 2.79 2.70 1cedA19 ASN 56 HD21 -0.24 -0.08 0.08 -0.04 7.03 6.75 1cedA19 ASN 56 HD22 0.02 -0.16 0.10 -0.04 7.74 7.67 1cedA19 GLY 57 H -0.04 0.40 -0.14 -0.55 8.43 8.11 1cedA19 GLY 57 HA2 0.02 0.08 0.19 -0.51 4.01 3.79 1cedA19 GLY 57 HA3 -0.04 0.01 0.22 -0.51 4.01 3.69 1cedA19 LYS 58 H -0.02 0.48 0.26 -0.55 8.42 8.58 1cedA19 LYS 58 HA -0.03 0.17 0.75 -0.75 4.32 4.45 1cedA19 LYS 58 HB2 -0.01 0.02 -0.09 -0.04 1.87 1.74 1cedA19 LYS 58 HB3 -0.02 -0.08 0.03 -0.04 1.79 1.68 1cedA19 LYS 58 HG2 0.05 -0.02 -0.03 -0.04 1.46 1.42 1cedA19 LYS 58 HG3 0.01 -0.05 0.08 -0.04 1.46 1.47 1cedA19 LYS 58 HD2 -0.10 0.26 -0.05 -0.04 1.69 1.76 1cedA19 LYS 58 HD3 -0.12 -0.03 -0.31 -0.04 1.68 1.18 1cedA19 LYS 58 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.95 1cedA19 LYS 58 HE3 -0.41 0.01 -0.07 -0.04 2.99 2.48 1cedA19 GLY 59 H -0.01 0.14 0.12 -0.55 8.43 8.13 1cedA19 GLY 59 HA2 -0.02 0.05 0.38 -0.51 4.01 3.91 1cedA19 GLY 59 HA3 -0.03 -0.00 0.32 -0.51 4.01 3.78 1cedA19 ALA 60 H -0.06 0.03 -0.15 -0.55 8.40 7.67 1cedA19 ALA 60 HA -0.05 0.19 0.68 -0.75 4.34 4.41 1cedA19 ALA 60 HB3 -0.06 -0.00 0.04 -0.04 1.41 1.35 1cedA19 MET 61 H -0.04 0.66 -0.09 -0.55 8.47 8.45 1cedA19 MET 61 HA 0.01 0.20 0.86 -0.75 4.52 4.84 1cedA19 MET 61 HB2 0.02 -0.03 -0.10 -0.04 2.15 2.00 1cedA19 MET 61 HB3 0.01 -0.19 0.07 -0.04 2.03 1.88 1cedA19 MET 61 HG2 0.14 0.05 -0.24 -0.04 2.63 2.54 1cedA19 MET 61 HG3 0.20 0.13 -0.05 -0.04 2.56 2.80 1cedA19 MET 61 HE3 0.24 0.04 -0.19 -0.04 2.10 2.15 1cedA19 PRO 62 HA -0.16 0.02 0.44 -0.51 4.44 4.24 1cedA19 PRO 62 HB2 -0.53 0.16 0.01 -0.04 2.28 1.87 1cedA19 PRO 62 HB3 -0.22 -0.02 0.09 -0.04 2.02 1.83 1cedA19 PRO 62 HG2 -0.12 0.04 0.05 -0.04 2.03 1.96 1cedA19 PRO 62 HG3 -0.12 0.02 0.06 -0.04 2.03 1.96 1cedA19 PRO 62 HD2 0.08 0.05 0.22 -0.04 3.68 3.99 1cedA19 PRO 62 HD3 -0.04 0.15 0.09 -0.04 3.65 3.81 1cedA19 ALA 63 H -0.21 0.04 0.16 -0.55 8.40 7.85 1cedA19 ALA 63 HA -0.04 0.13 0.27 -0.75 4.34 3.95 1cedA19 ALA 63 HB3 -0.10 0.06 0.10 -0.04 1.41 1.43 1cedA19 TRP 64 H 0.16 0.64 0.46 -0.55 7.97 8.68 1cedA19 TRP 64 HA -0.00 0.12 0.75 -0.75 4.62 4.73 1cedA19 TRP 64 HB2 0.01 0.10 -0.00 -0.04 3.23 3.30 1cedA19 TRP 64 HB3 0.01 -0.21 0.09 -0.04 3.23 3.08 1cedA19 TRP 64 HD1 0.01 0.16 0.01 -0.04 7.22 7.36 1cedA19 TRP 64 HE1 0.01 -0.02 -0.06 -0.04 10.20 10.09 1cedA19 TRP 64 HE3 -0.00 -0.12 -0.06 -0.04 7.59 7.36 1cedA19 TRP 64 HZ2 -0.03 0.04 0.01 -0.04 7.44 7.43 1cedA19 TRP 64 HZ3 -0.01 -0.03 -0.04 -0.04 7.13 7.00 1cedA19 TRP 64 HH2 -0.03 0.02 0.04 -0.04 7.19 7.17 1cedA19 ASP 65 H 0.06 0.53 0.27 -0.55 8.40 8.71 1cedA19 ASP 65 HA 0.08 -0.07 0.49 -0.75 4.63 4.38 1cedA19 ASP 65 HB2 0.03 -0.04 0.05 -0.04 2.71 2.71 1cedA19 ASP 65 HB3 0.03 0.09 0.06 -0.04 2.70 2.84 1cedA19 GLY 66 H 0.06 0.12 0.21 -0.55 8.43 8.28 1cedA19 GLY 66 HA2 0.04 -0.06 0.37 -0.51 4.01 3.85 1cedA19 GLY 66 HA3 0.03 0.05 0.25 -0.51 4.01 3.83 1cedA19 ARG 67 H 0.06 0.50 -0.69 -0.55 8.46 7.78 1cedA19 ARG 67 HA 0.07 -0.01 0.44 -0.75 4.34 4.08 1cedA19 ARG 67 HB2 0.22 0.03 0.02 -0.04 1.90 2.13 1cedA19 ARG 67 HB3 0.18 -0.05 0.01 -0.04 1.80 1.89 1cedA19 ARG 67 HG2 -0.05 -0.07 0.01 -0.04 1.67 1.53 1cedA19 ARG 67 HG3 -0.04 0.14 -0.03 -0.04 1.67 1.70 1cedA19 ARG 67 HD2 -0.26 -0.05 -0.01 -0.04 3.22 2.85 1cedA19 ARG 67 HD3 -0.41 0.20 0.04 -0.04 3.22 3.01 1cedA19 LEU 68 H 0.20 0.53 -0.07 -0.55 8.37 8.48 1cedA19 LEU 68 HA 0.10 0.10 0.75 -0.75 4.35 4.54 1cedA19 LEU 68 HB2 0.13 0.04 -0.00 -0.04 1.64 1.77 1cedA19 LEU 68 HB3 0.05 -0.18 0.01 -0.04 1.64 1.48 1cedA19 LEU 68 HG 0.39 0.05 -0.15 -0.04 1.64 1.88 1cedA19 LEU 68 HD13 -0.24 -0.01 -0.10 -0.04 0.93 0.55 1cedA19 LEU 68 HD23 0.01 0.03 -0.05 -0.04 0.89 0.83 1cedA19 ASP 69 H 0.04 0.07 0.09 -0.55 8.40 8.05 1cedA19 ASP 69 HA 0.04 0.23 0.56 -0.75 4.63 4.71 1cedA19 ASP 69 HB2 0.03 0.17 0.12 -0.04 2.71 2.99 1cedA19 ASP 69 HB3 0.02 -0.19 0.08 -0.04 2.70 2.57 1cedA19 GLU 70 H 0.03 0.20 0.17 -0.55 8.60 8.45 1cedA19 GLU 70 HA 0.03 0.14 0.36 -0.75 4.29 4.07 1cedA19 GLU 70 HB2 0.02 0.08 0.16 -0.04 2.09 2.30 1cedA19 GLU 70 HB3 0.02 -0.04 0.16 -0.04 1.99 2.08 1cedA19 GLU 70 HG2 0.01 -0.02 -0.12 -0.04 2.34 2.17 1cedA19 GLU 70 HG3 0.02 0.03 0.04 -0.04 2.34 2.39 1cedA19 ASP 71 H 0.01 0.11 -0.02 -0.55 8.40 7.96 1cedA19 ASP 71 HA 0.01 0.09 0.37 -0.75 4.63 4.34 1cedA19 ASP 71 HB2 0.01 0.05 0.13 -0.04 2.71 2.86 1cedA19 ASP 71 HB3 0.01 -0.01 0.08 -0.04 2.70 2.73 1cedA19 GLU 72 H 0.01 0.02 -0.31 -0.55 8.60 7.78 1cedA19 GLU 72 HA 0.00 0.03 0.31 -0.75 4.29 3.88 1cedA19 GLU 72 HB2 0.01 -0.02 0.08 -0.04 2.09 2.11 1cedA19 GLU 72 HB3 0.02 0.11 0.08 -0.04 1.99 2.16 1cedA19 GLU 72 HG2 -0.02 0.07 -0.13 -0.04 2.34 2.22 1cedA19 GLU 72 HG3 -0.01 -0.00 -0.01 -0.04 2.34 2.28 1cedA19 ILE 73 H 0.03 0.74 -0.13 -0.55 8.25 8.33 1cedA19 ILE 73 HA 0.02 0.03 0.34 -0.75 4.18 3.81 1cedA19 ILE 73 HB 0.04 0.09 0.14 -0.04 1.89 2.11 1cedA19 ILE 73 HG12 0.07 -0.00 -0.15 -0.04 1.49 1.36 1cedA19 ILE 73 HG13 0.07 -0.04 -0.17 -0.04 1.21 1.03 1cedA19 ILE 73 HG23 0.06 -0.01 -0.18 -0.04 0.93 0.75 1cedA19 ILE 73 HD13 0.13 0.03 -0.18 -0.04 0.88 0.82 1cedA19 ALA 74 H 0.02 0.66 -0.16 -0.55 8.40 8.38 1cedA19 ALA 74 HA 0.01 -0.02 0.37 -0.75 4.34 3.94 1cedA19 ALA 74 HB3 0.00 0.01 0.12 -0.04 1.41 1.49 1cedA19 GLY 75 H 0.02 0.52 -0.25 -0.55 8.43 8.18 1cedA19 GLY 75 HA2 0.03 0.04 0.17 -0.51 4.01 3.74 1cedA19 GLY 75 HA3 0.02 -0.02 0.26 -0.51 4.01 3.75 1cedA19 VAL 76 H 0.03 0.67 0.04 -0.55 8.24 8.43 1cedA19 VAL 76 HA 0.17 -0.02 0.45 -0.75 4.13 3.97 1cedA19 VAL 76 HB -0.00 0.06 0.12 -0.04 2.12 2.25 1cedA19 VAL 76 HG13 -0.02 0.05 -0.04 -0.04 0.97 0.91 1cedA19 VAL 76 HG23 0.11 0.04 0.03 -0.04 0.95 1.09 1cedA19 ALA 77 H 0.05 0.66 -0.12 -0.55 8.40 8.44 1cedA19 ALA 77 HA 0.08 0.02 0.40 -0.75 4.34 4.09 1cedA19 ALA 77 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 1cedA19 ALA 78 H 0.02 0.72 -0.03 -0.55 8.40 8.57 1cedA19 ALA 78 HA -0.03 -0.06 0.40 -0.75 4.34 3.89 1cedA19 ALA 78 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 1cedA19 TYR 79 H 0.15 0.77 -0.16 -0.55 8.29 8.50 1cedA19 TYR 79 HA -0.06 -0.06 0.45 -0.75 4.56 4.13 1cedA19 TYR 79 HB2 -0.02 -0.04 0.13 -0.04 3.06 3.08 1cedA19 TYR 79 HB3 0.00 0.15 0.15 -0.04 2.98 3.24 1cedA19 TYR 79 HD2 -0.07 0.01 -0.04 -0.04 7.15 7.02 1cedA19 TYR 79 HE2 -0.57 0.00 -0.06 -0.04 6.85 6.17 1cedA19 VAL 80 H 0.08 0.70 0.03 -0.55 8.24 8.49 1cedA19 VAL 80 HA -0.35 -0.04 0.45 -0.75 4.13 3.43 1cedA19 VAL 80 HB 0.10 0.18 0.22 -0.04 2.12 2.58 1cedA19 VAL 80 HG13 0.17 -0.01 -0.11 -0.04 0.97 0.98 1cedA19 VAL 80 HG23 0.29 -0.01 0.03 -0.04 0.95 1.22 1cedA19 TYR 81 H 0.07 0.68 -0.24 -0.55 8.29 8.25 1cedA19 TYR 81 HA -0.12 -0.03 0.38 -0.75 4.56 4.03 1cedA19 TYR 81 HB2 -0.16 0.09 0.05 -0.04 3.06 3.00 1cedA19 TYR 81 HB3 -0.13 0.12 0.14 -0.04 2.98 3.07 1cedA19 TYR 81 HD2 -0.31 0.03 -0.16 -0.04 7.15 6.67 1cedA19 TYR 81 HE2 -0.44 -0.03 -0.39 -0.04 6.85 5.95 1cedA19 ASP 82 H -0.04 0.71 0.07 -0.55 8.40 8.59 1cedA19 ASP 82 HA -0.04 -0.01 0.41 -0.75 4.63 4.23 1cedA19 ASP 82 HB2 -0.04 -0.00 0.13 -0.04 2.71 2.76 1cedA19 ASP 82 HB3 -0.20 0.08 0.21 -0.04 2.70 2.74 1cedA19 GLN 83 H -0.57 0.78 -0.03 -0.55 8.47 8.09 1cedA19 GLN 83 HA -0.70 -0.04 0.38 -0.75 4.36 3.24 1cedA19 GLN 83 HB2 -1.38 0.00 0.04 -0.04 2.15 0.77 1cedA19 GLN 83 HB3 -1.16 0.12 0.17 -0.04 2.02 1.10 1cedA19 GLN 83 HG2 -2.09 -0.01 -0.11 -0.04 2.40 0.15 1cedA19 GLN 83 HG3 -3.84 -0.01 -0.20 -0.04 2.39 -1.70 1cedA19 GLN 83 HE21 -0.19 0.05 -0.10 -0.04 6.97 6.68 1cedA19 GLN 83 HE22 -0.40 -0.01 -0.08 -0.04 7.69 7.16 1cedA19 ALA 84 H -0.44 0.78 -0.05 -0.55 8.40 8.14 1cedA19 ALA 84 HA -0.29 -0.05 0.54 -0.75 4.34 3.78 1cedA19 ALA 84 HB3 0.19 0.00 0.12 -0.04 1.41 1.69 1cedA19 ALA 85 H -0.07 0.80 0.08 -0.55 8.40 8.66 1cedA19 ALA 85 HA -0.26 -0.06 0.38 -0.75 4.34 3.64 1cedA19 ALA 85 HB3 -0.02 -0.01 0.13 -0.04 1.41 1.47 1cedA19 GLY 86 H -0.18 0.67 -0.14 -0.55 8.43 8.24 1cedA19 GLY 86 HA2 -0.10 0.01 0.43 -0.51 4.01 3.84 1cedA19 GLY 86 HA3 -0.14 -0.01 0.25 -0.51 4.01 3.60 1cedA19 ASN 87 H -0.18 0.52 -0.58 -0.55 8.53 7.74 1cedA19 ASN 87 HA -0.12 -0.07 0.41 -0.75 4.76 4.23 1cedA19 ASN 87 HB2 -0.06 -0.02 0.08 -0.04 2.88 2.85 1cedA19 ASN 87 HB3 -0.04 0.07 0.27 -0.04 2.79 3.04 1cedA19 ASN 87 HD21 0.08 0.01 -0.03 -0.04 7.03 7.05 1cedA19 ASN 87 HD22 0.02 0.04 0.03 -0.04 7.74 7.79 1cedA19 LYS 88 H -0.38 0.57 0.03 -0.55 8.42 8.08 1cedA19 LYS 88 HA -0.10 0.17 0.72 -0.75 4.32 4.36 1cedA19 LYS 88 HB2 -0.40 0.01 0.11 -0.04 1.87 1.56 1cedA19 LYS 88 HB3 -0.21 -0.07 0.04 -0.04 1.79 1.51 1cedA19 LYS 88 HG2 -0.13 -0.08 -0.00 -0.04 1.46 1.21 1cedA19 LYS 88 HG3 -0.10 0.06 0.01 -0.04 1.46 1.39 1cedA19 LYS 88 HD2 -0.11 -0.00 -0.05 -0.04 1.69 1.48 1cedA19 LYS 88 HD3 -0.17 0.01 -0.24 -0.04 1.68 1.23 1cedA19 LYS 88 HE2 -0.29 -0.02 -0.14 -0.04 2.99 2.49 1cedA19 LYS 88 HE3 -0.15 -0.08 -0.08 -0.04 2.99 2.64 1cedA19 TRP 89 H -0.23 0.09 -0.21 -0.55 7.97 7.07 1cedA19 TRP 89 HA -0.03 0.07 0.28 -0.75 4.62 4.19 1cedA19 TRP 89 HB2 -0.03 0.04 -0.01 -0.04 3.23 3.18 1cedA19 TRP 89 HB3 -0.01 -0.03 0.01 -0.04 3.23 3.16 1cedA19 TRP 89 HD1 -0.05 -0.05 -0.00 -0.04 7.22 7.08 1cedA19 TRP 89 HE1 -0.05 0.50 0.08 -0.04 10.20 10.68 1cedA19 TRP 89 HE3 -0.06 0.05 -0.13 -0.04 7.59 7.41 1cedA19 TRP 89 HZ2 -0.18 0.04 0.01 -0.04 7.44 7.27 1cedA19 TRP 89 HZ3 -0.28 -0.01 -0.18 -0.04 7.13 6.62 1cedA19 TRP 89 HH2 -0.78 -0.01 -0.13 -0.04 7.19 6.24