============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 17 0.900 9.414 9.103 -15.497 -99.200 -91.000 TYR 29 0.840 -7.944 12.851 0.980 -99.200 -91.000 HIS 33 0.900 -10.584 5.825 -2.947 -99.200 -91.000 PHE 39 1.000 -6.060 -5.553 -4.503 -99.200 -91.000 TYR 73 0.840 2.316 -0.821 -10.936 -99.200 -91.000 PHE 76 1.000 0.723 3.635 -6.315 -99.200 -91.000 TYR 77 0.840 -3.532 2.778 -13.715 -99.200 -91.000 HIS 82 0.900 -11.479 6.102 -6.636 -99.200 -91.000 TYR 85 0.840 -2.415 12.756 -6.609 -99.200 -91.000 HIS 93 0.900 -2.609 2.542 -19.472 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cwwA12 GLY -5 HA2 -0.00 -0.04 0.24 -0.51 4.01 3.70 1cwwA12 GLY -5 HA3 -0.00 -0.03 0.19 -0.51 4.01 3.67 1cwwA12 PRO -4 HA -0.00 0.14 0.55 -0.51 4.44 4.62 1cwwA12 PRO -4 HB2 -0.00 -0.02 0.10 -0.04 2.28 2.32 1cwwA12 PRO -4 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 1cwwA12 PRO -4 HG2 -0.00 0.00 -0.01 -0.04 2.03 1.98 1cwwA12 PRO -4 HG3 -0.00 0.03 0.06 -0.04 2.03 2.07 1cwwA12 PRO -4 HD2 -0.00 0.06 0.18 -0.04 3.68 3.88 1cwwA12 PRO -4 HD3 -0.00 0.14 0.16 -0.04 3.65 3.91 1cwwA12 LEU -3 H -0.00 0.11 -0.28 -0.55 8.37 7.66 1cwwA12 LEU -3 HA -0.00 0.13 0.94 -0.75 4.35 4.67 1cwwA12 LEU -3 HB2 0.00 -0.02 -0.02 -0.04 1.64 1.56 1cwwA12 LEU -3 HB3 -0.00 0.03 0.02 -0.04 1.64 1.65 1cwwA12 LEU -3 HG 0.00 0.04 -0.18 -0.04 1.64 1.46 1cwwA12 LEU -3 HD13 0.00 0.08 0.10 -0.04 0.93 1.07 1cwwA12 LEU -3 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 1cwwA12 GLY -2 H -0.01 0.03 0.17 -0.55 8.43 8.08 1cwwA12 GLY -2 HA2 -0.01 0.24 0.92 -0.51 4.01 4.65 1cwwA12 GLY -2 HA3 -0.01 0.02 0.28 -0.51 4.01 3.79 1cwwA12 SER -1 H -0.01 0.04 0.14 -0.55 8.46 8.09 1cwwA12 SER -1 HA 0.00 0.20 0.63 -0.75 4.49 4.57 1cwwA12 SER -1 HB2 -0.02 -0.33 -0.10 -0.04 3.95 3.46 1cwwA12 SER -1 HB3 -0.01 0.28 -0.10 -0.04 3.93 4.05 1cwwA12 MET 1 H -0.03 0.22 -0.11 -0.55 8.47 8.00 1cwwA12 MET 1 HA 0.01 0.01 0.51 -0.75 4.52 4.29 1cwwA12 MET 1 HB2 -0.17 -0.06 0.09 -0.04 2.15 1.97 1cwwA12 MET 1 HB3 0.02 -0.03 -0.51 -0.04 2.03 1.47 1cwwA12 MET 1 HG2 -0.23 0.04 -0.30 -0.04 2.63 2.10 1cwwA12 MET 1 HG3 -0.51 0.03 -0.08 -0.04 2.56 1.97 1cwwA12 MET 1 HE3 0.06 -0.07 0.05 -0.04 2.10 2.09 1cwwA12 ASP 2 H -0.06 0.12 0.17 -0.55 8.40 8.08 1cwwA12 ASP 2 HA -0.04 0.17 0.62 -0.75 4.63 4.63 1cwwA12 ASP 2 HB2 0.00 0.12 0.18 -0.04 2.71 2.97 1cwwA12 ASP 2 HB3 -0.02 -0.00 0.19 -0.04 2.70 2.83 1cwwA12 ALA 3 H -0.04 0.26 0.23 -0.55 8.40 8.29 1cwwA12 ALA 3 HA -0.07 0.13 0.40 -0.75 4.34 4.05 1cwwA12 ALA 3 HB3 -0.03 0.05 0.11 -0.04 1.41 1.49 1cwwA12 LYS 4 H -0.03 0.13 -0.04 -0.55 8.42 7.93 1cwwA12 LYS 4 HA -0.02 0.09 0.35 -0.75 4.32 3.99 1cwwA12 LYS 4 HB2 -0.01 0.00 0.11 -0.04 1.87 1.93 1cwwA12 LYS 4 HB3 -0.00 0.04 0.00 -0.04 1.79 1.80 1cwwA12 LYS 4 HG2 0.01 0.06 -0.02 -0.04 1.46 1.46 1cwwA12 LYS 4 HG3 0.01 0.03 -0.04 -0.04 1.46 1.41 1cwwA12 LYS 4 HD2 -0.00 -0.03 0.05 -0.04 1.69 1.67 1cwwA12 LYS 4 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 1cwwA12 LYS 4 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1cwwA12 LYS 4 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 1cwwA12 ALA 5 H -0.04 0.00 -0.63 -0.55 8.40 7.19 1cwwA12 ALA 5 HA 0.09 0.14 0.55 -0.75 4.34 4.37 1cwwA12 ALA 5 HB3 0.08 0.05 0.06 -0.04 1.41 1.56 1cwwA12 ARG 6 H -0.23 0.81 0.11 -0.55 8.46 8.60 1cwwA12 ARG 6 HA -0.23 0.03 0.32 -0.75 4.34 3.71 1cwwA12 ARG 6 HB2 -0.31 -0.02 -0.02 -0.04 1.90 1.52 1cwwA12 ARG 6 HB3 -0.13 0.01 0.02 -0.04 1.80 1.66 1cwwA12 ARG 6 HG2 -0.08 -0.03 -0.09 -0.04 1.67 1.43 1cwwA12 ARG 6 HG3 -0.15 -0.03 -0.03 -0.04 1.67 1.42 1cwwA12 ARG 6 HD2 -0.08 0.06 0.00 -0.04 3.22 3.17 1cwwA12 ARG 6 HD3 -0.14 -0.11 -0.09 -0.04 3.22 2.84 1cwwA12 ASN 7 H -0.05 0.65 -0.35 -0.55 8.53 8.23 1cwwA12 ASN 7 HA -0.03 0.02 0.53 -0.75 4.76 4.52 1cwwA12 ASN 7 HB2 -0.03 0.10 0.11 -0.04 2.88 3.02 1cwwA12 ASN 7 HB3 -0.05 -0.04 -0.03 -0.04 2.79 2.63 1cwwA12 ASN 7 HD21 -0.04 0.00 -0.05 -0.04 7.03 6.91 1cwwA12 ASN 7 HD22 -0.03 -0.01 -0.05 -0.04 7.74 7.61 1cwwA12 CYS 8 H 0.02 0.40 -0.18 -0.55 8.50 8.19 1cwwA12 CYS 8 HA -0.03 -0.05 0.33 -0.75 4.58 4.08 1cwwA12 CYS 8 HB2 0.11 0.07 0.26 -0.04 2.97 3.38 1cwwA12 CYS 8 HB3 0.18 0.23 0.06 -0.04 2.97 3.40 1cwwA12 LEU 9 H 0.09 0.16 -0.99 -0.55 8.37 7.08 1cwwA12 LEU 9 HA 0.20 0.07 0.39 -0.75 4.35 4.25 1cwwA12 LEU 9 HB2 0.35 -0.03 -0.03 -0.04 1.64 1.89 1cwwA12 LEU 9 HB3 0.12 0.20 0.11 -0.04 1.64 2.03 1cwwA12 LEU 9 HG 0.13 0.03 -0.34 -0.04 1.64 1.42 1cwwA12 LEU 9 HD13 0.46 -0.02 -0.11 -0.04 0.93 1.22 1cwwA12 LEU 9 HD23 0.18 -0.02 -0.06 -0.04 0.89 0.95 1cwwA12 LEU 10 H 0.04 0.58 0.12 -0.55 8.37 8.56 1cwwA12 LEU 10 HA 0.04 0.05 0.53 -0.75 4.35 4.22 1cwwA12 LEU 10 HB2 -0.01 0.09 0.14 -0.04 1.64 1.82 1cwwA12 LEU 10 HB3 -0.00 -0.04 0.03 -0.04 1.64 1.58 1cwwA12 LEU 10 HG 0.03 -0.05 -0.10 -0.04 1.64 1.47 1cwwA12 LEU 10 HD13 -0.02 0.10 -0.01 -0.04 0.93 0.96 1cwwA12 LEU 10 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 1cwwA12 GLN 11 H -0.03 0.94 0.06 -0.55 8.47 8.90 1cwwA12 GLN 11 HA -0.06 0.03 0.45 -0.75 4.36 4.02 1cwwA12 GLN 11 HB2 -0.10 -0.07 0.05 -0.04 2.15 1.98 1cwwA12 GLN 11 HB3 -0.25 0.11 -0.07 -0.04 2.02 1.77 1cwwA12 GLN 11 HG2 -0.24 -0.04 -0.16 -0.04 2.40 1.93 1cwwA12 GLN 11 HG3 -0.11 -0.03 0.02 -0.04 2.39 2.23 1cwwA12 GLN 11 HE21 -0.09 0.00 -0.04 -0.04 6.97 6.80 1cwwA12 GLN 11 HE22 -0.10 -0.02 -0.04 -0.04 7.69 7.49 1cwwA12 HIS 12 H -0.02 0.34 -0.52 -0.55 8.41 7.66 1cwwA12 HIS 12 HA 0.02 0.12 0.61 -0.75 4.63 4.62 1cwwA12 HIS 12 HB2 0.04 0.30 0.12 -0.04 3.26 3.68 1cwwA12 HIS 12 HB3 0.02 -0.14 0.20 -0.04 3.20 3.24 1cwwA12 HIS 12 HD2 0.04 0.29 0.15 -0.04 6.97 7.41 1cwwA12 HIS 12 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.69 1cwwA12 ARG 13 H 0.03 0.53 -1.15 -0.55 8.46 7.31 1cwwA12 ARG 13 HA 0.04 -0.02 0.38 -0.75 4.34 3.98 1cwwA12 ARG 13 HB2 0.01 0.33 0.16 -0.04 1.90 2.36 1cwwA12 ARG 13 HB3 0.02 -0.02 0.03 -0.04 1.80 1.78 1cwwA12 ARG 13 HG2 0.02 -0.06 0.10 -0.04 1.67 1.69 1cwwA12 ARG 13 HG3 0.01 0.03 0.03 -0.04 1.67 1.70 1cwwA12 ARG 13 HD2 0.02 -0.09 -0.14 -0.04 3.22 2.96 1cwwA12 ARG 13 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.17 1cwwA12 GLU 14 H 0.06 0.16 -0.37 -0.55 8.60 7.90 1cwwA12 GLU 14 HA 0.02 0.06 0.31 -0.75 4.29 3.93 1cwwA12 GLU 14 HB2 0.04 0.01 0.07 -0.04 2.09 2.17 1cwwA12 GLU 14 HB3 0.05 0.01 -0.02 -0.04 1.99 1.99 1cwwA12 GLU 14 HG2 0.01 0.02 -0.07 -0.04 2.34 2.27 1cwwA12 GLU 14 HG3 0.02 -0.00 0.05 -0.04 2.34 2.37 1cwwA12 ALA 15 H 0.06 0.51 -0.34 -0.55 8.40 8.07 1cwwA12 ALA 15 HA -0.01 0.16 0.86 -0.75 4.34 4.60 1cwwA12 ALA 15 HB3 -0.00 0.01 0.05 -0.04 1.41 1.42 1cwwA12 LEU 16 H 0.05 0.48 0.13 -0.55 8.37 8.49 1cwwA12 LEU 16 HA 0.05 0.05 0.36 -0.75 4.35 4.06 1cwwA12 LEU 16 HB2 0.07 0.20 -0.09 -0.04 1.64 1.78 1cwwA12 LEU 16 HB3 0.04 -0.11 0.30 -0.04 1.64 1.83 1cwwA12 LEU 16 HG 0.04 -0.01 -0.21 -0.04 1.64 1.42 1cwwA12 LEU 16 HD13 0.11 0.08 -0.15 -0.04 0.93 0.93 1cwwA12 LEU 16 HD23 0.03 0.02 0.03 -0.04 0.89 0.93 1cwwA12 GLU 17 H 0.02 0.25 0.09 -0.55 8.60 8.41 1cwwA12 GLU 17 HA 0.01 0.05 0.32 -0.75 4.29 3.92 1cwwA12 GLU 17 HB2 0.01 -0.04 0.10 -0.04 2.09 2.12 1cwwA12 GLU 17 HB3 0.00 0.06 -0.01 -0.04 1.99 2.00 1cwwA12 GLU 17 HG2 0.00 0.03 0.05 -0.04 2.34 2.37 1cwwA12 GLU 17 HG3 0.01 -0.02 0.04 -0.04 2.34 2.32 1cwwA12 LYS 18 H -0.02 0.04 -1.11 -0.55 8.42 6.78 1cwwA12 LYS 18 HA -0.03 0.08 0.63 -0.75 4.32 4.25 1cwwA12 LYS 18 HB2 -0.01 0.06 -0.02 -0.04 1.87 1.86 1cwwA12 LYS 18 HB3 -0.03 0.02 0.09 -0.04 1.79 1.83 1cwwA12 LYS 18 HG2 -0.02 -0.05 0.07 -0.04 1.46 1.42 1cwwA12 LYS 18 HG3 -0.01 0.01 0.05 -0.04 1.46 1.46 1cwwA12 LYS 18 HD2 -0.05 0.05 -0.32 -0.04 1.69 1.33 1cwwA12 LYS 18 HD3 -0.02 -0.06 -0.02 -0.04 1.68 1.54 1cwwA12 LYS 18 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.91 1cwwA12 LYS 18 HE3 -0.04 0.06 -0.02 -0.04 2.99 2.95 1cwwA12 ASP 19 H -0.08 0.64 0.16 -0.55 8.40 8.57 1cwwA12 ASP 19 HA -0.25 0.12 0.84 -0.75 4.63 4.59 1cwwA12 ASP 19 HB2 -0.13 -0.03 0.11 -0.04 2.71 2.61 1cwwA12 ASP 19 HB3 -0.20 0.01 0.12 -0.04 2.70 2.58 1cwwA12 ILE 20 H -0.11 0.66 0.27 -0.55 8.25 8.52 1cwwA12 ILE 20 HA -0.09 -0.07 0.44 -0.75 4.18 3.71 1cwwA12 ILE 20 HB 0.04 0.20 0.13 -0.04 1.89 2.22 1cwwA12 ILE 20 HG12 0.24 0.04 0.00 -0.04 1.49 1.73 1cwwA12 ILE 20 HG13 0.27 -0.04 0.03 -0.04 1.21 1.43 1cwwA12 ILE 20 HG23 0.04 -0.04 -0.29 -0.04 0.93 0.60 1cwwA12 ILE 20 HD13 0.22 -0.02 -0.09 -0.04 0.88 0.94 1cwwA12 LYS 21 H 0.16 0.12 0.22 -0.55 8.42 8.36 1cwwA12 LYS 21 HA 0.07 0.20 0.76 -0.75 4.32 4.60 1cwwA12 LYS 21 HB2 0.28 0.20 -0.06 -0.04 1.87 2.25 1cwwA12 LYS 21 HB3 0.20 -0.14 0.00 -0.04 1.79 1.81 1cwwA12 LYS 21 HG2 0.06 -0.25 0.11 -0.04 1.46 1.33 1cwwA12 LYS 21 HG3 0.05 0.20 0.04 -0.04 1.46 1.71 1cwwA12 LYS 21 HD2 0.16 0.15 -0.01 -0.04 1.69 1.95 1cwwA12 LYS 21 HD3 -0.01 -0.10 0.01 -0.04 1.68 1.54 1cwwA12 LYS 21 HE2 -0.04 -0.10 0.03 -0.04 2.99 2.83 1cwwA12 LYS 21 HE3 0.01 0.06 0.02 -0.04 2.99 3.04 1cwwA12 THR 22 H 0.10 0.11 0.07 -0.55 8.28 8.01 1cwwA12 THR 22 HA 0.13 0.29 1.00 -0.75 4.39 5.05 1cwwA12 THR 22 HB 0.07 0.10 -0.09 -0.04 4.32 4.35 1cwwA12 THR 22 HG23 0.06 0.04 0.05 -0.04 1.22 1.32 1cwwA12 SER 23 H 0.10 0.19 0.08 -0.55 8.46 8.28 1cwwA12 SER 23 HA 0.09 0.12 0.30 -0.75 4.49 4.25 1cwwA12 SER 23 HB2 0.20 0.10 0.00 -0.04 3.95 4.22 1cwwA12 SER 23 HB3 0.12 0.08 0.12 -0.04 3.93 4.21 1cwwA12 TYR 24 H 0.45 0.08 -0.08 -0.55 8.29 8.19 1cwwA12 TYR 24 HA -0.03 0.11 0.48 -0.75 4.56 4.36 1cwwA12 TYR 24 HB2 0.04 -0.05 0.12 -0.04 3.06 3.14 1cwwA12 TYR 24 HB3 0.03 0.09 -0.02 -0.04 2.98 3.05 1cwwA12 TYR 24 HD2 0.00 0.00 0.04 -0.04 7.15 7.15 1cwwA12 TYR 24 HE2 -0.00 0.00 0.01 -0.04 6.85 6.81 1cwwA12 ILE 25 H 0.23 0.13 -0.02 -0.55 8.25 8.04 1cwwA12 ILE 25 HA 0.22 0.09 0.37 -0.75 4.18 4.11 1cwwA12 ILE 25 HB 0.22 0.12 0.00 -0.04 1.89 2.19 1cwwA12 ILE 25 HG12 0.13 0.11 -0.07 -0.04 1.49 1.61 1cwwA12 ILE 25 HG13 0.19 -0.10 0.01 -0.04 1.21 1.28 1cwwA12 ILE 25 HG23 0.27 -0.02 -0.14 -0.04 0.93 0.99 1cwwA12 ILE 25 HD13 0.41 0.02 0.01 -0.04 0.88 1.28 1cwwA12 MET 26 H 0.15 0.79 -0.34 -0.55 8.47 8.52 1cwwA12 MET 26 HA 0.12 0.02 0.35 -0.75 4.52 4.25 1cwwA12 MET 26 HB2 0.09 -0.04 -0.14 -0.04 2.15 2.03 1cwwA12 MET 26 HB3 0.08 0.08 -0.36 -0.04 2.03 1.80 1cwwA12 MET 26 HG2 0.04 0.00 -0.20 -0.04 2.63 2.43 1cwwA12 MET 26 HG3 0.06 -0.03 -0.06 -0.04 2.56 2.49 1cwwA12 MET 26 HE3 0.03 0.02 -0.08 -0.04 2.10 2.03 1cwwA12 ASP 27 H 0.03 0.35 -0.49 -0.55 8.40 7.74 1cwwA12 ASP 27 HA -0.05 0.03 0.49 -0.75 4.63 4.34 1cwwA12 ASP 27 HB2 -0.13 0.14 0.19 -0.04 2.71 2.87 1cwwA12 ASP 27 HB3 -0.32 0.10 0.18 -0.04 2.70 2.63 1cwwA12 HIS 28 H -0.03 0.45 -0.12 -0.55 8.41 8.16 1cwwA12 HIS 28 HA -0.09 0.07 0.40 -0.75 4.63 4.25 1cwwA12 HIS 28 HB2 -0.03 0.14 0.15 -0.04 3.26 3.49 1cwwA12 HIS 28 HB3 -0.07 -0.01 -0.00 -0.04 3.20 3.08 1cwwA12 HIS 28 HD2 -0.06 0.02 -0.10 -0.04 6.97 6.78 1cwwA12 HIS 28 HE1 -0.50 0.00 -0.02 -0.04 7.75 7.19 1cwwA12 MET 29 H 0.10 0.31 -0.38 -0.55 8.47 7.95 1cwwA12 MET 29 HA 0.04 0.08 0.46 -0.75 4.52 4.35 1cwwA12 MET 29 HB2 0.11 0.08 0.11 -0.04 2.15 2.41 1cwwA12 MET 29 HB3 0.13 -0.10 -0.03 -0.04 2.03 1.98 1cwwA12 MET 29 HG2 0.10 -0.02 -0.17 -0.04 2.63 2.50 1cwwA12 MET 29 HG3 0.18 0.24 -0.02 -0.04 2.56 2.91 1cwwA12 MET 29 HE3 0.20 0.03 -0.02 -0.04 2.10 2.26 1cwwA12 ILE 30 H 0.05 0.54 -0.14 -0.55 8.25 8.15 1cwwA12 ILE 30 HA 0.08 0.16 0.65 -0.75 4.18 4.31 1cwwA12 ILE 30 HB 0.01 0.05 0.11 -0.04 1.89 2.01 1cwwA12 ILE 30 HG12 0.05 -0.12 -0.05 -0.04 1.49 1.33 1cwwA12 ILE 30 HG13 0.04 0.53 0.15 -0.04 1.21 1.89 1cwwA12 ILE 30 HG23 0.03 0.01 -0.07 -0.04 0.93 0.85 1cwwA12 ILE 30 HD13 0.02 -0.03 -0.09 -0.04 0.88 0.74 1cwwA12 SER 31 H 0.00 0.54 -0.06 -0.55 8.46 8.40 1cwwA12 SER 31 HA 0.01 0.05 0.40 -0.75 4.49 4.19 1cwwA12 SER 31 HB2 -0.03 0.05 0.09 -0.04 3.95 4.02 1cwwA12 SER 31 HB3 -0.02 -0.04 0.06 -0.04 3.93 3.89 1cwwA12 ASP 32 H 0.05 0.09 -0.73 -0.55 8.40 7.26 1cwwA12 ASP 32 HA 0.05 0.07 0.46 -0.75 4.63 4.46 1cwwA12 ASP 32 HB2 -0.03 0.37 0.21 -0.04 2.71 3.21 1cwwA12 ASP 32 HB3 -0.03 -0.07 0.11 -0.04 2.70 2.67 1cwwA12 GLY 33 H 0.13 0.22 -0.60 -0.55 8.43 7.63 1cwwA12 GLY 33 HA2 0.11 0.10 0.24 -0.51 4.01 3.95 1cwwA12 GLY 33 HA3 0.16 0.14 0.65 -0.51 4.01 4.44 1cwwA12 PHE 34 H 0.43 0.24 -0.14 -0.55 8.34 8.31 1cwwA12 PHE 34 HA 0.04 0.11 0.52 -0.75 4.62 4.54 1cwwA12 PHE 34 HB2 0.07 0.07 0.12 -0.04 3.15 3.37 1cwwA12 PHE 34 HB3 0.07 -0.10 0.01 -0.04 3.06 3.00 1cwwA12 PHE 34 HD2 0.06 -0.10 -0.29 -0.04 7.28 6.91 1cwwA12 PHE 34 HE2 0.05 0.06 -0.23 -0.04 7.38 7.22 1cwwA12 PHE 34 HZ 0.04 -0.00 -0.06 -0.04 7.32 7.26 1cwwA12 LEU 35 H 0.19 0.40 -0.07 -0.55 8.37 8.35 1cwwA12 LEU 35 HA 0.09 0.08 0.78 -0.75 4.35 4.55 1cwwA12 LEU 35 HB2 0.08 -0.01 -0.11 -0.04 1.64 1.56 1cwwA12 LEU 35 HB3 0.06 -0.02 -0.06 -0.04 1.64 1.58 1cwwA12 LEU 35 HG 0.13 -0.04 -0.18 -0.04 1.64 1.52 1cwwA12 LEU 35 HD13 0.08 0.02 -0.07 -0.04 0.93 0.92 1cwwA12 LEU 35 HD23 0.10 0.00 -0.14 -0.04 0.89 0.82 1cwwA12 THR 36 H 0.04 0.10 0.14 -0.55 8.28 8.01 1cwwA12 THR 36 HA 0.03 0.33 0.60 -0.75 4.39 4.60 1cwwA12 THR 36 HB 0.01 -0.08 0.21 -0.04 4.32 4.43 1cwwA12 THR 36 HG23 0.01 0.08 -0.06 -0.04 1.22 1.22 1cwwA12 ILE 37 H 0.01 0.26 0.16 -0.55 8.25 8.13 1cwwA12 ILE 37 HA 0.01 0.13 0.40 -0.75 4.18 3.97 1cwwA12 ILE 37 HB 0.01 0.02 0.07 -0.04 1.89 1.95 1cwwA12 ILE 37 HG12 0.01 0.05 0.03 -0.04 1.49 1.54 1cwwA12 ILE 37 HG13 0.01 -0.04 0.11 -0.04 1.21 1.26 1cwwA12 ILE 37 HG23 0.01 0.02 0.02 -0.04 0.93 0.93 1cwwA12 ILE 37 HD13 0.01 0.02 0.02 -0.04 0.88 0.89 1cwwA12 SER 38 H 0.01 0.03 -0.32 -0.55 8.46 7.64 1cwwA12 SER 38 HA 0.01 0.15 0.44 -0.75 4.49 4.33 1cwwA12 SER 38 HB2 0.01 0.04 0.07 -0.04 3.95 4.02 1cwwA12 SER 38 HB3 0.01 -0.05 0.07 -0.04 3.93 3.92 1cwwA12 GLU 39 H 0.02 0.01 -0.20 -0.55 8.60 7.89 1cwwA12 GLU 39 HA 0.02 0.11 0.39 -0.75 4.29 4.05 1cwwA12 GLU 39 HB2 0.04 -0.03 0.11 -0.04 2.09 2.17 1cwwA12 GLU 39 HB3 0.04 0.05 -0.05 -0.04 1.99 1.98 1cwwA12 GLU 39 HG2 0.05 0.05 0.04 -0.04 2.34 2.44 1cwwA12 GLU 39 HG3 0.02 0.07 0.03 -0.04 2.34 2.42 1cwwA12 GLU 40 H 0.02 0.57 -0.26 -0.55 8.60 8.39 1cwwA12 GLU 40 HA 0.02 0.02 0.28 -0.75 4.29 3.86 1cwwA12 GLU 40 HB2 0.02 0.07 -0.03 -0.04 2.09 2.11 1cwwA12 GLU 40 HB3 0.01 0.00 0.09 -0.04 1.99 2.06 1cwwA12 GLU 40 HG2 0.01 0.02 -0.27 -0.04 2.34 2.06 1cwwA12 GLU 40 HG3 0.01 -0.03 -0.06 -0.04 2.34 2.23 1cwwA12 GLU 41 H 0.01 0.58 -0.22 -0.55 8.60 8.43 1cwwA12 GLU 41 HA 0.01 0.02 0.32 -0.75 4.29 3.88 1cwwA12 GLU 41 HB2 0.01 0.06 0.14 -0.04 2.09 2.26 1cwwA12 GLU 41 HB3 0.01 0.05 0.14 -0.04 1.99 2.15 1cwwA12 GLU 41 HG2 0.01 -0.00 -0.21 -0.04 2.34 2.10 1cwwA12 GLU 41 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 1cwwA12 LYS 42 H 0.01 0.45 -0.26 -0.55 8.42 8.07 1cwwA12 LYS 42 HA 0.01 0.03 0.40 -0.75 4.32 4.00 1cwwA12 LYS 42 HB2 0.01 0.05 0.15 -0.04 1.87 2.04 1cwwA12 LYS 42 HB3 0.00 -0.02 -0.02 -0.04 1.79 1.71 1cwwA12 LYS 42 HG2 0.00 -0.04 0.02 -0.04 1.46 1.40 1cwwA12 LYS 42 HG3 0.01 0.27 0.10 -0.04 1.46 1.79 1cwwA12 LYS 42 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.58 1cwwA12 LYS 42 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 1cwwA12 LYS 42 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1cwwA12 LYS 42 HE3 0.00 -0.04 -0.08 -0.04 2.99 2.84 1cwwA12 VAL 43 H 0.01 0.49 -0.04 -0.55 8.24 8.16 1cwwA12 VAL 43 HA 0.01 0.03 0.39 -0.75 4.13 3.81 1cwwA12 VAL 43 HB 0.02 0.07 0.05 -0.04 2.12 2.22 1cwwA12 VAL 43 HG13 0.03 -0.05 -0.06 -0.04 0.97 0.86 1cwwA12 VAL 43 HG23 0.02 0.00 -0.10 -0.04 0.95 0.83 1cwwA12 ARG 44 H 0.01 0.50 -0.36 -0.55 8.46 8.06 1cwwA12 ARG 44 HA 0.02 0.02 0.49 -0.75 4.34 4.11 1cwwA12 ARG 44 HB2 0.01 0.01 0.03 -0.04 1.90 1.91 1cwwA12 ARG 44 HB3 0.01 0.03 -0.02 -0.04 1.80 1.78 1cwwA12 ARG 44 HG2 0.01 -0.01 0.06 -0.04 1.67 1.70 1cwwA12 ARG 44 HG3 0.01 -0.08 -0.04 -0.04 1.67 1.52 1cwwA12 ARG 44 HD2 0.01 -0.02 -0.11 -0.04 3.22 3.06 1cwwA12 ARG 44 HD3 0.01 0.07 -0.14 -0.04 3.22 3.13 1cwwA12 ASN 45 H 0.01 0.43 -0.18 -0.55 8.53 8.24 1cwwA12 ASN 45 HA 0.01 -0.02 0.45 -0.75 4.76 4.44 1cwwA12 ASN 45 HB2 0.01 -0.12 0.09 -0.04 2.88 2.81 1cwwA12 ASN 45 HB3 0.01 0.30 0.24 -0.04 2.79 3.30 1cwwA12 ASN 45 HD21 0.01 0.07 0.14 -0.04 7.03 7.20 1cwwA12 ASN 45 HD22 0.00 -0.11 -0.06 -0.04 7.74 7.53 1cwwA12 GLU 46 H 0.01 0.29 -0.33 -0.55 8.60 8.03 1cwwA12 GLU 46 HA 0.01 -0.01 0.31 -0.75 4.29 3.84 1cwwA12 GLU 46 HB2 0.01 0.11 -0.23 -0.04 2.09 1.94 1cwwA12 GLU 46 HB3 0.01 -0.27 -0.25 -0.04 1.99 1.44 1cwwA12 GLU 46 HG2 0.01 0.35 0.05 -0.04 2.34 2.71 1cwwA12 GLU 46 HG3 0.01 0.16 -0.09 -0.04 2.34 2.37 1cwwA12 PRO 47 HA 0.01 0.15 0.39 -0.51 4.44 4.48 1cwwA12 PRO 47 HB2 0.01 -0.24 0.21 -0.04 2.28 2.22 1cwwA12 PRO 47 HB3 0.01 0.06 0.11 -0.04 2.02 2.15 1cwwA12 PRO 47 HG2 0.01 -0.01 0.12 -0.04 2.03 2.10 1cwwA12 PRO 47 HG3 0.01 0.12 0.12 -0.04 2.03 2.23 1cwwA12 PRO 47 HD2 0.01 -0.07 0.19 -0.04 3.68 3.77 1cwwA12 PRO 47 HD3 0.01 0.18 0.21 -0.04 3.65 4.01 1cwwA12 THR 48 H 0.01 -0.00 0.11 -0.55 8.28 7.84 1cwwA12 THR 48 HA 0.01 0.37 0.94 -0.75 4.39 4.96 1cwwA12 THR 48 HB 0.01 -0.08 0.21 -0.04 4.32 4.43 1cwwA12 THR 48 HG23 0.01 0.04 -0.09 -0.04 1.22 1.14 1cwwA12 GLN 49 H 0.02 0.26 0.17 -0.55 8.47 8.37 1cwwA12 GLN 49 HA 0.02 0.02 0.36 -0.75 4.36 4.01 1cwwA12 GLN 49 HB2 0.02 0.04 0.17 -0.04 2.15 2.34 1cwwA12 GLN 49 HB3 0.01 0.04 0.12 -0.04 2.02 2.16 1cwwA12 GLN 49 HG2 0.02 0.00 -0.06 -0.04 2.40 2.32 1cwwA12 GLN 49 HG3 0.03 -0.08 0.10 -0.04 2.39 2.40 1cwwA12 GLN 49 HE21 0.01 -0.04 -0.07 -0.04 6.97 6.82 1cwwA12 GLN 49 HE22 0.00 0.10 0.01 -0.04 7.69 7.76 1cwwA12 GLN 50 H 0.01 0.00 -0.60 -0.55 8.47 7.33 1cwwA12 GLN 50 HA 0.01 0.13 0.33 -0.75 4.36 4.08 1cwwA12 GLN 50 HB2 0.01 0.06 0.09 -0.04 2.15 2.26 1cwwA12 GLN 50 HB3 0.01 -0.14 0.11 -0.04 2.02 1.96 1cwwA12 GLN 50 HG2 0.00 0.06 -0.19 -0.04 2.40 2.24 1cwwA12 GLN 50 HG3 0.00 0.05 -0.01 -0.04 2.39 2.40 1cwwA12 GLN 50 HE21 0.00 0.04 0.02 -0.04 6.97 6.99 1cwwA12 GLN 50 HE22 0.00 0.01 0.02 -0.04 7.69 7.69 1cwwA12 GLN 51 H 0.01 0.11 0.02 -0.55 8.47 8.06 1cwwA12 GLN 51 HA 0.00 0.13 0.57 -0.75 4.36 4.31 1cwwA12 GLN 51 HB2 0.01 -0.01 0.10 -0.04 2.15 2.20 1cwwA12 GLN 51 HB3 0.00 0.06 0.07 -0.04 2.02 2.12 1cwwA12 GLN 51 HG2 0.00 0.05 0.01 -0.04 2.40 2.41 1cwwA12 GLN 51 HG3 0.00 -0.09 -0.03 -0.04 2.39 2.24 1cwwA12 GLN 51 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 1cwwA12 GLN 51 HE22 0.00 0.03 0.01 -0.04 7.69 7.68 1cwwA12 ARG 52 H 0.01 0.40 -0.37 -0.55 8.46 7.95 1cwwA12 ARG 52 HA 0.02 0.25 0.49 -0.75 4.34 4.34 1cwwA12 ARG 52 HB2 0.02 0.17 -0.32 -0.04 1.90 1.72 1cwwA12 ARG 52 HB3 0.02 -0.28 -0.16 -0.04 1.80 1.34 1cwwA12 ARG 52 HG2 0.04 -0.23 -0.22 -0.04 1.67 1.22 1cwwA12 ARG 52 HG3 0.03 0.37 -0.02 -0.04 1.67 2.01 1cwwA12 ARG 52 HD2 0.03 -0.17 -0.14 -0.04 3.22 2.89 1cwwA12 ARG 52 HD3 0.03 -0.09 -0.09 -0.04 3.22 3.03 1cwwA12 ALA 53 H 0.02 0.57 0.08 -0.55 8.40 8.53 1cwwA12 ALA 53 HA 0.04 -0.02 0.38 -0.75 4.34 3.99 1cwwA12 ALA 53 HB3 0.03 0.04 0.02 -0.04 1.41 1.46 1cwwA12 ALA 54 H 0.01 0.44 -0.23 -0.55 8.40 8.07 1cwwA12 ALA 54 HA -0.00 0.02 0.34 -0.75 4.34 3.94 1cwwA12 ALA 54 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1cwwA12 MET 55 H 0.00 0.31 -0.71 -0.55 8.47 7.53 1cwwA12 MET 55 HA -0.01 0.02 0.41 -0.75 4.52 4.19 1cwwA12 MET 55 HB2 0.00 0.21 0.15 -0.04 2.15 2.47 1cwwA12 MET 55 HB3 0.01 0.14 0.18 -0.04 2.03 2.32 1cwwA12 MET 55 HG2 0.01 0.04 -0.53 -0.04 2.63 2.11 1cwwA12 MET 55 HG3 0.00 -0.08 -0.21 -0.04 2.56 2.23 1cwwA12 MET 55 HE3 -0.00 -0.03 -0.04 -0.04 2.10 1.98 1cwwA12 LEU 56 H 0.00 0.41 -0.28 -0.55 8.37 7.95 1cwwA12 LEU 56 HA -0.01 0.01 0.41 -0.75 4.35 4.00 1cwwA12 LEU 56 HB2 0.03 0.04 0.15 -0.04 1.64 1.82 1cwwA12 LEU 56 HB3 0.01 0.12 0.12 -0.04 1.64 1.85 1cwwA12 LEU 56 HG -0.01 -0.03 -0.06 -0.04 1.64 1.50 1cwwA12 LEU 56 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.89 1cwwA12 LEU 56 HD23 0.13 -0.04 0.04 -0.04 0.89 0.98 1cwwA12 ILE 57 H -0.03 0.64 -0.09 -0.55 8.25 8.22 1cwwA12 ILE 57 HA -0.20 -0.01 0.32 -0.75 4.18 3.54 1cwwA12 ILE 57 HB -0.03 0.11 -0.01 -0.04 1.89 1.92 1cwwA12 ILE 57 HG12 0.01 -0.05 -0.07 -0.04 1.49 1.33 1cwwA12 ILE 57 HG13 -0.01 0.46 0.07 -0.04 1.21 1.69 1cwwA12 ILE 57 HG23 -0.03 -0.02 -0.05 -0.04 0.93 0.79 1cwwA12 ILE 57 HD13 0.02 -0.02 -0.19 -0.04 0.88 0.64 1cwwA12 LYS 58 H -0.04 0.40 -0.54 -0.55 8.42 7.69 1cwwA12 LYS 58 HA -0.03 0.00 0.38 -0.75 4.32 3.92 1cwwA12 LYS 58 HB2 -0.02 0.09 0.08 -0.04 1.87 1.99 1cwwA12 LYS 58 HB3 -0.02 0.09 0.20 -0.04 1.79 2.02 1cwwA12 LYS 58 HG2 -0.01 -0.01 -0.18 -0.04 1.46 1.21 1cwwA12 LYS 58 HG3 -0.02 -0.04 0.01 -0.04 1.46 1.37 1cwwA12 LYS 58 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 1cwwA12 LYS 58 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.59 1cwwA12 LYS 58 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.88 1cwwA12 LYS 58 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1cwwA12 MET 59 H -0.04 0.55 -0.20 -0.55 8.47 8.24 1cwwA12 MET 59 HA -0.02 0.05 0.38 -0.75 4.52 4.18 1cwwA12 MET 59 HB2 -0.03 0.01 0.04 -0.04 2.15 2.13 1cwwA12 MET 59 HB3 0.00 -0.09 0.03 -0.04 2.03 1.93 1cwwA12 MET 59 HG2 -0.00 -0.06 0.05 -0.04 2.63 2.57 1cwwA12 MET 59 HG3 -0.02 0.42 0.29 -0.04 2.56 3.21 1cwwA12 MET 59 HE3 0.00 -0.02 0.01 -0.04 2.10 2.05 1cwwA12 ILE 60 H -0.10 0.45 -0.23 -0.55 8.25 7.82 1cwwA12 ILE 60 HA -0.03 -0.09 0.36 -0.75 4.18 3.68 1cwwA12 ILE 60 HB -0.22 0.22 0.05 -0.04 1.89 1.90 1cwwA12 ILE 60 HG12 -0.22 -0.09 -0.03 -0.04 1.49 1.10 1cwwA12 ILE 60 HG13 -0.20 0.12 0.06 -0.04 1.21 1.15 1cwwA12 ILE 60 HG23 -0.01 -0.04 -0.00 -0.04 0.93 0.84 1cwwA12 ILE 60 HD13 -1.13 -0.02 -0.11 -0.04 0.88 -0.42 1cwwA12 LEU 61 H -0.06 0.29 -0.64 -0.55 8.37 7.41 1cwwA12 LEU 61 HA -0.05 -0.04 0.33 -0.75 4.35 3.84 1cwwA12 LEU 61 HB2 -0.03 0.40 0.17 -0.04 1.64 2.13 1cwwA12 LEU 61 HB3 -0.03 -0.06 -0.01 -0.04 1.64 1.50 1cwwA12 LEU 61 HG -0.04 0.14 -0.01 -0.04 1.64 1.68 1cwwA12 LEU 61 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.82 1cwwA12 LEU 61 HD23 -0.03 -0.03 0.00 -0.04 0.89 0.80 1cwwA12 LYS 62 H -0.03 0.41 -0.55 -0.55 8.42 7.71 1cwwA12 LYS 62 HA -0.02 0.11 0.71 -0.75 4.32 4.37 1cwwA12 LYS 62 HB2 -0.01 -0.02 0.20 -0.04 1.87 2.00 1cwwA12 LYS 62 HB3 -0.02 0.01 -0.12 -0.04 1.79 1.62 1cwwA12 LYS 62 HG2 -0.02 0.13 -0.00 -0.04 1.46 1.53 1cwwA12 LYS 62 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 1cwwA12 LYS 62 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.56 1cwwA12 LYS 62 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.57 1cwwA12 LYS 62 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 1cwwA12 LYS 62 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1cwwA12 LYS 63 H -0.01 0.22 -0.15 -0.55 8.42 7.93 1cwwA12 LYS 63 HA 0.01 0.25 0.92 -0.75 4.32 4.74 1cwwA12 LYS 63 HB2 0.02 0.22 -0.01 -0.04 1.87 2.06 1cwwA12 LYS 63 HB3 0.07 -0.26 0.24 -0.04 1.79 1.80 1cwwA12 LYS 63 HG2 0.09 -0.04 -0.03 -0.04 1.46 1.44 1cwwA12 LYS 63 HG3 0.06 -0.07 0.04 -0.04 1.46 1.45 1cwwA12 LYS 63 HD2 0.02 0.11 0.06 -0.04 1.69 1.84 1cwwA12 LYS 63 HD3 0.03 0.02 -0.06 -0.04 1.68 1.63 1cwwA12 LYS 63 HE2 0.05 0.01 0.01 -0.04 2.99 3.01 1cwwA12 LYS 63 HE3 0.02 -0.02 0.02 -0.04 2.99 2.98 1cwwA12 ASP 64 H 0.08 0.20 0.20 -0.55 8.40 8.33 1cwwA12 ASP 64 HA 0.03 0.05 0.40 -0.75 4.63 4.36 1cwwA12 ASP 64 HB2 0.04 -0.03 -0.08 -0.04 2.71 2.60 1cwwA12 ASP 64 HB3 0.05 -0.16 0.06 -0.04 2.70 2.61 1cwwA12 ASN 65 H 0.07 0.35 -0.04 -0.55 8.53 8.36 1cwwA12 ASN 65 HA 0.23 0.05 0.47 -0.75 4.76 4.75 1cwwA12 ASN 65 HB2 0.07 0.10 0.17 -0.04 2.88 3.18 1cwwA12 ASN 65 HB3 0.08 0.04 0.09 -0.04 2.79 2.97 1cwwA12 ASN 65 HD21 0.05 -0.02 0.11 -0.04 7.03 7.14 1cwwA12 ASN 65 HD22 0.07 0.14 0.11 -0.04 7.74 8.02 1cwwA12 ASP 66 H 0.11 0.14 -0.11 -0.55 8.40 7.99 1cwwA12 ASP 66 HA 0.20 0.14 0.38 -0.75 4.63 4.59 1cwwA12 ASP 66 HB2 0.08 0.04 0.09 -0.04 2.71 2.88 1cwwA12 ASP 66 HB3 0.08 -0.00 0.02 -0.04 2.70 2.76 1cwwA12 SER 67 H 0.22 0.09 -0.26 -0.55 8.46 7.96 1cwwA12 SER 67 HA 0.75 0.11 0.45 -0.75 4.49 5.05 1cwwA12 SER 67 HB2 0.22 0.03 -0.01 -0.04 3.95 4.14 1cwwA12 SER 67 HB3 0.31 0.05 0.04 -0.04 3.93 4.28 1cwwA12 TYR 68 H 0.32 0.39 -0.28 -0.55 8.29 8.17 1cwwA12 TYR 68 HA 0.26 0.06 0.49 -0.75 4.56 4.61 1cwwA12 TYR 68 HB2 0.11 0.01 0.09 -0.04 3.06 3.23 1cwwA12 TYR 68 HB3 0.10 0.06 0.26 -0.04 2.98 3.36 1cwwA12 TYR 68 HD2 0.19 -0.01 0.01 -0.04 7.15 7.29 1cwwA12 TYR 68 HE2 0.13 0.04 -0.18 -0.04 6.85 6.81 1cwwA12 VAL 69 H 0.15 0.64 -0.05 -0.55 8.24 8.43 1cwwA12 VAL 69 HA -0.19 0.06 0.46 -0.75 4.13 3.71 1cwwA12 VAL 69 HB 0.05 0.09 0.10 -0.04 2.12 2.32 1cwwA12 VAL 69 HG13 -0.03 -0.00 0.02 -0.04 0.97 0.92 1cwwA12 VAL 69 HG23 -0.01 0.01 0.03 -0.04 0.95 0.94 1cwwA12 SER 70 H 0.09 0.26 -0.45 -0.55 8.46 7.81 1cwwA12 SER 70 HA -0.15 0.07 0.46 -0.75 4.49 4.12 1cwwA12 SER 70 HB2 -0.84 0.07 0.11 -0.04 3.95 3.24 1cwwA12 SER 70 HB3 -0.09 0.08 0.21 -0.04 3.93 4.09 1cwwA12 PHE 71 H 0.23 0.79 -0.01 -0.55 8.34 8.80 1cwwA12 PHE 71 HA 0.05 -0.01 0.36 -0.75 4.62 4.27 1cwwA12 PHE 71 HB2 0.12 -0.04 0.08 -0.04 3.15 3.27 1cwwA12 PHE 71 HB3 0.14 0.08 0.22 -0.04 3.06 3.46 1cwwA12 PHE 71 HD2 0.13 0.00 -0.10 -0.04 7.28 7.27 1cwwA12 PHE 71 HE2 0.13 0.00 -0.10 -0.04 7.38 7.36 1cwwA12 PHE 71 HZ 0.10 0.00 -0.08 -0.04 7.32 7.30 1cwwA12 TYR 72 H 0.01 0.55 -0.40 -0.55 8.29 7.90 1cwwA12 TYR 72 HA -0.47 -0.02 0.36 -0.75 4.56 3.67 1cwwA12 TYR 72 HB2 -0.45 -0.00 0.08 -0.04 3.06 2.64 1cwwA12 TYR 72 HB3 -0.25 0.19 0.22 -0.04 2.98 3.10 1cwwA12 TYR 72 HD2 -0.15 0.00 -0.07 -0.04 7.15 6.89 1cwwA12 TYR 72 HE2 -0.01 0.00 -0.06 -0.04 6.85 6.73 1cwwA12 ASN 73 H -0.04 0.55 -0.21 -0.55 8.53 8.29 1cwwA12 ASN 73 HA -0.32 0.00 0.38 -0.75 4.76 4.07 1cwwA12 ASN 73 HB2 -0.05 0.07 0.17 -0.04 2.88 3.02 1cwwA12 ASN 73 HB3 -0.08 0.19 0.21 -0.04 2.79 3.07 1cwwA12 ASN 73 HD21 -0.05 0.00 -0.00 -0.04 7.03 6.94 1cwwA12 ASN 73 HD22 -0.06 -0.02 -0.02 -0.04 7.74 7.60 1cwwA12 ALA 74 H -0.09 0.61 -0.22 -0.55 8.40 8.16 1cwwA12 ALA 74 HA -0.01 0.02 0.41 -0.75 4.34 4.00 1cwwA12 ALA 74 HB3 0.09 0.03 0.12 -0.04 1.41 1.62 1cwwA12 LEU 75 H -0.29 0.52 -0.31 -0.55 8.37 7.74 1cwwA12 LEU 75 HA -0.02 -0.02 0.42 -0.75 4.35 3.97 1cwwA12 LEU 75 HB2 -0.36 0.28 0.20 -0.04 1.64 1.72 1cwwA12 LEU 75 HB3 -0.11 0.08 0.10 -0.04 1.64 1.67 1cwwA12 LEU 75 HG -0.80 0.26 0.05 -0.04 1.64 1.10 1cwwA12 LEU 75 HD13 -0.47 -0.04 -0.08 -0.04 0.93 0.30 1cwwA12 LEU 75 HD23 0.03 -0.03 0.01 -0.04 0.89 0.87 1cwwA12 LEU 76 H -0.34 0.47 -0.31 -0.55 8.37 7.64 1cwwA12 LEU 76 HA -0.22 -0.06 0.31 -0.75 4.35 3.62 1cwwA12 LEU 76 HB2 -0.40 0.19 0.13 -0.04 1.64 1.51 1cwwA12 LEU 76 HB3 -0.31 -0.02 0.03 -0.04 1.64 1.30 1cwwA12 LEU 76 HG -0.25 -0.09 -0.02 -0.04 1.64 1.24 1cwwA12 LEU 76 HD13 -0.77 0.01 -0.06 -0.04 0.93 0.06 1cwwA12 LEU 76 HD23 -0.27 0.00 -0.03 -0.04 0.89 0.55 1cwwA12 HIS 77 H -0.16 0.26 -0.71 -0.55 8.41 7.26 1cwwA12 HIS 77 HA -0.22 0.11 0.65 -0.75 4.63 4.42 1cwwA12 HIS 77 HB2 -0.37 0.06 0.20 -0.04 3.26 3.11 1cwwA12 HIS 77 HB3 -0.48 -0.06 -0.03 -0.04 3.20 2.58 1cwwA12 HIS 77 HD2 -0.40 -0.01 -0.13 -0.04 6.97 6.38 1cwwA12 HIS 77 HE1 -0.11 -0.02 -0.00 -0.04 7.75 7.57 1cwwA12 GLU 78 H -0.14 0.36 -0.14 -0.55 8.60 8.13 1cwwA12 GLU 78 HA -0.13 0.21 0.83 -0.75 4.29 4.45 1cwwA12 GLU 78 HB2 -0.22 0.07 0.13 -0.04 2.09 2.02 1cwwA12 GLU 78 HB3 -0.61 -0.00 0.21 -0.04 1.99 1.55 1cwwA12 GLU 78 HG2 0.11 -0.22 -0.04 -0.04 2.34 2.15 1cwwA12 GLU 78 HG3 0.07 0.04 -0.01 -0.04 2.34 2.40 1cwwA12 GLY 79 H -0.19 0.25 -0.60 -0.55 8.43 7.34 1cwwA12 GLY 79 HA2 -0.12 0.03 0.25 -0.51 4.01 3.66 1cwwA12 GLY 79 HA3 -0.16 0.06 0.36 -0.51 4.01 3.75 1cwwA12 TYR 80 H -0.18 0.66 -0.26 -0.55 8.29 7.97 1cwwA12 TYR 80 HA -0.05 0.16 0.94 -0.75 4.56 4.86 1cwwA12 TYR 80 HB2 -0.08 0.02 0.20 -0.04 3.06 3.15 1cwwA12 TYR 80 HB3 -0.04 -0.14 0.13 -0.04 2.98 2.88 1cwwA12 TYR 80 HD2 -0.02 -0.06 -0.05 -0.04 7.15 6.99 1cwwA12 TYR 80 HE2 -0.01 -0.14 0.04 -0.04 6.85 6.69 1cwwA12 LYS 81 H 0.01 0.33 -0.40 -0.55 8.42 7.81 1cwwA12 LYS 81 HA -0.09 0.13 0.37 -0.75 4.32 3.98 1cwwA12 LYS 81 HB2 -0.03 0.02 0.01 -0.04 1.87 1.82 1cwwA12 LYS 81 HB3 -0.06 0.04 -0.01 -0.04 1.79 1.72 1cwwA12 LYS 81 HG2 -0.12 0.05 -0.02 -0.04 1.46 1.33 1cwwA12 LYS 81 HG3 -0.08 -0.07 -0.11 -0.04 1.46 1.16 1cwwA12 LYS 81 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.59 1cwwA12 LYS 81 HD3 -0.06 0.01 -0.02 -0.04 1.68 1.57 1cwwA12 LYS 81 HE2 -0.09 0.01 0.01 -0.04 2.99 2.88 1cwwA12 LYS 81 HE3 -0.07 -0.00 0.01 -0.04 2.99 2.89 1cwwA12 ASP 82 H 0.02 0.15 -0.11 -0.55 8.40 7.92 1cwwA12 ASP 82 HA -0.00 0.13 0.44 -0.75 4.63 4.44 1cwwA12 ASP 82 HB2 0.00 -0.01 0.10 -0.04 2.71 2.77 1cwwA12 ASP 82 HB3 -0.01 0.06 -0.02 -0.04 2.70 2.68 1cwwA12 LEU 83 H 0.02 0.11 -0.18 -0.55 8.37 7.77 1cwwA12 LEU 83 HA 0.02 0.11 0.37 -0.75 4.35 4.11 1cwwA12 LEU 83 HB2 -0.02 -0.02 0.06 -0.04 1.64 1.62 1cwwA12 LEU 83 HB3 0.02 0.07 -0.04 -0.04 1.64 1.65 1cwwA12 LEU 83 HG 0.00 0.03 -0.04 -0.04 1.64 1.59 1cwwA12 LEU 83 HD13 0.12 0.02 -0.03 -0.04 0.93 0.99 1cwwA12 LEU 83 HD23 0.00 -0.00 -0.14 -0.04 0.89 0.71 1cwwA12 ALA 84 H 0.01 0.32 -0.31 -0.55 8.40 7.88 1cwwA12 ALA 84 HA 0.12 0.03 0.32 -0.75 4.34 4.06 1cwwA12 ALA 84 HB3 -0.16 0.04 0.06 -0.04 1.41 1.31 1cwwA12 ALA 85 H 0.06 0.36 -0.50 -0.55 8.40 7.77 1cwwA12 ALA 85 HA 0.14 0.01 0.47 -0.75 4.34 4.21 1cwwA12 ALA 85 HB3 0.01 0.06 0.13 -0.04 1.41 1.57 1cwwA12 LEU 86 H 0.07 0.49 -0.23 -0.55 8.37 8.15 1cwwA12 LEU 86 HA 0.07 -0.01 0.40 -0.75 4.35 4.06 1cwwA12 LEU 86 HB2 0.10 0.26 0.15 -0.04 1.64 2.11 1cwwA12 LEU 86 HB3 0.15 -0.00 0.10 -0.04 1.64 1.85 1cwwA12 LEU 86 HG -0.03 0.18 0.09 -0.04 1.64 1.84 1cwwA12 LEU 86 HD13 -0.11 -0.04 0.01 -0.04 0.93 0.76 1cwwA12 LEU 86 HD23 -0.18 -0.03 0.03 -0.04 0.89 0.67 1cwwA12 LEU 87 H 0.15 0.27 -0.70 -0.55 8.37 7.55 1cwwA12 LEU 87 HA 0.17 0.13 0.71 -0.75 4.35 4.60 1cwwA12 LEU 87 HB2 0.19 0.15 0.05 -0.04 1.64 1.98 1cwwA12 LEU 87 HB3 0.23 -0.13 -0.03 -0.04 1.64 1.68 1cwwA12 LEU 87 HG 0.32 0.08 -0.13 -0.04 1.64 1.87 1cwwA12 LEU 87 HD13 0.19 0.10 -0.34 -0.04 0.93 0.84 1cwwA12 LEU 87 HD23 0.40 -0.04 -0.12 -0.04 0.89 1.10 1cwwA12 HIS 88 H 0.18 0.36 -0.12 -0.55 8.41 8.29 1cwwA12 HIS 88 HA -0.28 -0.01 0.44 -0.75 4.63 4.03 1cwwA12 HIS 88 HB2 0.08 0.03 0.17 -0.04 3.26 3.50 1cwwA12 HIS 88 HB3 0.02 0.12 0.15 -0.04 3.20 3.44 1cwwA12 HIS 88 HD2 -0.01 0.00 -0.22 -0.04 6.97 6.69 1cwwA12 HIS 88 HE1 -0.01 -0.05 -0.00 -0.04 7.75 7.64 1cwwA12 ASP 89 H 0.10 0.24 -0.44 -0.55 8.40 7.75 1cwwA12 ASP 89 HA 0.02 0.08 0.33 -0.75 4.63 4.30 1cwwA12 ASP 89 HB2 0.06 0.07 -0.03 -0.04 2.71 2.78 1cwwA12 ASP 89 HB3 0.04 -0.03 0.01 -0.04 2.70 2.67 1cwwA12 GLY 90 H 0.02 0.40 -0.54 -0.55 8.43 7.76 1cwwA12 GLY 90 HA2 0.01 0.07 0.58 -0.51 4.01 4.17 1cwwA12 GLY 90 HA3 0.09 -0.13 0.22 -0.51 4.01 3.67 1cwwA12 ILE 91 H -0.16 0.24 -0.15 -0.55 8.25 7.63 1cwwA12 ILE 91 HA -0.11 -0.00 0.53 -0.75 4.18 3.83 1cwwA12 ILE 91 HB -0.65 0.14 0.22 -0.04 1.89 1.55 1cwwA12 ILE 91 HG12 -0.36 0.24 -0.11 -0.04 1.49 1.22 1cwwA12 ILE 91 HG13 -1.33 0.00 -0.07 -0.04 1.21 -0.23 1cwwA12 ILE 91 HG23 -0.48 0.02 0.02 -0.04 0.93 0.45 1cwwA12 ILE 91 HD13 -0.78 -0.02 -0.09 -0.04 0.88 -0.06 1cwwA12 PRO 92 HA -0.08 0.18 0.45 -0.51 4.44 4.48 1cwwA12 PRO 92 HB2 -0.02 -0.00 0.19 -0.04 2.28 2.40 1cwwA12 PRO 92 HB3 -0.02 0.05 0.10 -0.04 2.02 2.10 1cwwA12 PRO 92 HG2 -0.01 -0.00 -0.01 -0.04 2.03 1.97 1cwwA12 PRO 92 HG3 0.01 -0.02 0.10 -0.04 2.03 2.08 1cwwA12 PRO 92 HD2 -0.06 0.03 0.16 -0.04 3.68 3.77 1cwwA12 PRO 92 HD3 0.01 0.25 0.35 -0.04 3.65 4.22 1cwwA12 VAL 93 H -0.19 0.18 -0.80 -0.55 8.24 6.87 1cwwA12 VAL 93 HA -0.04 0.17 0.85 -0.75 4.13 4.36 1cwwA12 VAL 93 HB -0.07 -0.02 0.10 -0.04 2.12 2.09 1cwwA12 VAL 93 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 1cwwA12 VAL 93 HG23 -0.01 0.01 -0.29 -0.04 0.95 0.61 1cwwA12 VAL 94 H -0.01 0.20 -0.07 -0.55 8.24 7.80 1cwwA12 VAL 94 HA 0.16 0.19 0.58 -0.75 4.13 4.31 1cwwA12 VAL 94 HB 0.08 0.00 0.09 -0.04 2.12 2.25 1cwwA12 VAL 94 HG13 0.09 0.02 -0.06 -0.04 0.97 0.98 1cwwA12 VAL 94 HG23 0.02 -0.01 0.05 -0.04 0.95 0.97 1cwwA12 SER 95 H 0.09 0.48 -0.14 -0.55 8.46 8.34 1cwwA12 SER 95 HA 0.03 -0.02 0.43 -0.75 4.49 4.17 1cwwA12 SER 95 HB2 0.05 -0.04 0.03 -0.04 3.95 3.95 1cwwA12 SER 95 HB3 0.10 0.01 0.12 -0.04 3.93 4.11 1cwwA12 SER 96 H 0.02 0.08 0.22 -0.55 8.46 8.23 1cwwA12 SER 96 HA 0.01 0.19 0.72 -0.75 4.49 4.65 1cwwA12 SER 96 HB2 0.01 -0.03 0.06 -0.04 3.95 3.94 1cwwA12 SER 96 HB3 -0.00 -0.06 0.12 -0.04 3.93 3.95 1cwwA12 SER 97 H -0.01 0.24 0.05 -0.55 8.46 8.19 1cwwA12 SER 97 HA -0.02 0.20 0.50 -0.75 4.49 4.41 1cwwA12 SER 97 HB2 -0.04 0.11 -0.27 -0.04 3.95 3.70 1cwwA12 SER 97 HB3 -0.03 -0.01 -0.00 -0.04 3.93 3.84