============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 20 0.840 4.245 -8.416 -0.614 -99.200 -91.000 HIS 21 0.900 5.059 -2.857 -8.864 -99.200 -91.000 TYR 38 0.840 5.755 4.828 6.305 -99.200 -91.000 TYR 45 0.840 5.356 9.169 -3.770 -99.200 -91.000 HIS 46 0.900 5.890 14.732 5.258 -99.200 -91.000 PHE 60 1.000 2.087 10.434 3.302 -99.200 -91.000 HIS 67 0.900 4.683 0.913 6.838 -99.200 -91.000 TYR 79 0.840 -3.777 -8.465 0.266 -99.200 -91.000 TYR 82 0.840 -10.318 -14.419 5.148 -99.200 -91.000 TYR 88 0.840 -16.522 -4.757 1.323 -99.200 -91.000 PHE 93 1.000 -20.042 -6.793 7.882 -99.200 -91.000 TYR 101 0.840 -19.567 -11.975 5.653 -99.200 -91.000 PHE 102 1.000 -13.738 -14.800 4.309 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ctwA8 GLY 1 HA2 -0.00 -0.09 0.20 -0.51 4.01 3.61 2ctwA8 GLY 1 HA3 -0.00 -0.02 0.09 -0.51 4.01 3.56 2ctwA8 SER 2 H -0.00 0.08 0.07 -0.55 8.46 8.06 2ctwA8 SER 2 HA -0.00 0.12 0.69 -0.75 4.49 4.54 2ctwA8 SER 2 HB2 -0.00 0.00 0.08 -0.04 3.95 3.99 2ctwA8 SER 2 HB3 -0.00 -0.03 0.17 -0.04 3.93 4.02 2ctwA8 SER 3 H -0.00 0.28 0.22 -0.55 8.46 8.41 2ctwA8 SER 3 HA -0.00 0.14 0.67 -0.75 4.49 4.55 2ctwA8 SER 3 HB2 -0.00 0.03 -0.14 -0.04 3.95 3.80 2ctwA8 SER 3 HB3 -0.00 -0.06 0.07 -0.04 3.93 3.89 2ctwA8 GLY 4 H -0.00 0.15 0.11 -0.55 8.43 8.15 2ctwA8 GLY 4 HA2 -0.00 0.13 0.78 -0.51 4.01 4.41 2ctwA8 GLY 4 HA3 -0.00 0.03 0.36 -0.51 4.01 3.89 2ctwA8 SER 5 H -0.00 0.36 0.21 -0.55 8.46 8.48 2ctwA8 SER 5 HA -0.01 0.05 0.41 -0.75 4.49 4.20 2ctwA8 SER 5 HB2 -0.01 0.02 -0.32 -0.04 3.95 3.61 2ctwA8 SER 5 HB3 -0.01 -0.08 0.10 -0.04 3.93 3.90 2ctwA8 SER 6 H -0.01 0.11 0.14 -0.55 8.46 8.16 2ctwA8 SER 6 HA -0.01 -0.00 0.41 -0.75 4.49 4.13 2ctwA8 SER 6 HB2 -0.01 0.05 0.18 -0.04 3.95 4.13 2ctwA8 SER 6 HB3 -0.01 0.04 0.17 -0.04 3.93 4.10 2ctwA8 GLY 7 H -0.00 0.09 0.18 -0.55 8.43 8.15 2ctwA8 GLY 7 HA2 -0.00 0.25 0.72 -0.51 4.01 4.47 2ctwA8 GLY 7 HA3 -0.00 0.03 0.43 -0.51 4.01 3.95 2ctwA8 ARG 8 H -0.00 0.19 -0.65 -0.55 8.46 7.44 2ctwA8 ARG 8 HA -0.00 0.03 0.21 -0.75 4.34 3.83 2ctwA8 ARG 8 HB2 -0.00 0.24 -0.07 -0.04 1.90 2.02 2ctwA8 ARG 8 HB3 -0.00 -0.03 0.18 -0.04 1.80 1.91 2ctwA8 ARG 8 HG2 -0.00 0.02 -0.17 -0.04 1.67 1.48 2ctwA8 ARG 8 HG3 -0.00 0.01 -0.05 -0.04 1.67 1.59 2ctwA8 ARG 8 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.17 2ctwA8 ARG 8 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 2ctwA8 GLN 9 H -0.00 -0.06 -0.22 -0.55 8.47 7.64 2ctwA8 GLN 9 HA -0.00 0.11 0.43 -0.75 4.36 4.14 2ctwA8 GLN 9 HB2 -0.00 -0.06 0.11 -0.04 2.15 2.16 2ctwA8 GLN 9 HB3 -0.00 -0.03 -0.03 -0.04 2.02 1.92 2ctwA8 GLN 9 HG2 -0.00 0.03 -0.01 -0.04 2.40 2.38 2ctwA8 GLN 9 HG3 -0.00 0.06 -0.01 -0.04 2.39 2.40 2ctwA8 GLN 9 HE21 -0.00 0.07 0.02 -0.04 6.97 7.02 2ctwA8 GLN 9 HE22 -0.00 -0.06 0.09 -0.04 7.69 7.67 2ctwA8 ARG 10 H -0.00 0.20 0.17 -0.55 8.46 8.28 2ctwA8 ARG 10 HA -0.00 0.17 0.62 -0.75 4.34 4.37 2ctwA8 ARG 10 HB2 -0.00 -0.01 0.17 -0.04 1.90 2.02 2ctwA8 ARG 10 HB3 -0.00 0.08 0.09 -0.04 1.80 1.93 2ctwA8 ARG 10 HG2 -0.00 -0.02 -0.11 -0.04 1.67 1.50 2ctwA8 ARG 10 HG3 -0.00 -0.01 0.06 -0.04 1.67 1.68 2ctwA8 ARG 10 HD2 -0.00 0.11 0.11 -0.04 3.22 3.39 2ctwA8 ARG 10 HD3 -0.00 -0.06 0.06 -0.04 3.22 3.18 2ctwA8 SER 11 H -0.00 0.07 -0.78 -0.55 8.46 7.20 2ctwA8 SER 11 HA -0.00 0.18 0.74 -0.75 4.49 4.66 2ctwA8 SER 11 HB2 -0.00 -0.06 -0.05 -0.04 3.95 3.80 2ctwA8 SER 11 HB3 -0.00 0.10 -0.12 -0.04 3.93 3.86 2ctwA8 LEU 12 H -0.00 0.08 0.09 -0.55 8.37 7.99 2ctwA8 LEU 12 HA -0.00 -0.04 0.36 -0.75 4.35 3.91 2ctwA8 LEU 12 HB2 -0.00 -0.04 0.14 -0.04 1.64 1.70 2ctwA8 LEU 12 HB3 -0.00 0.11 0.03 -0.04 1.64 1.73 2ctwA8 LEU 12 HG -0.00 -0.03 0.10 -0.04 1.64 1.67 2ctwA8 LEU 12 HD13 -0.00 0.00 0.04 -0.04 0.93 0.93 2ctwA8 LEU 12 HD23 -0.00 0.01 0.03 -0.04 0.89 0.89 2ctwA8 SER 13 H -0.00 0.02 0.18 -0.55 8.46 8.10 2ctwA8 SER 13 HA -0.01 0.07 0.35 -0.75 4.49 4.15 2ctwA8 SER 13 HB2 -0.01 -0.04 0.02 -0.04 3.95 3.88 2ctwA8 SER 13 HB3 -0.01 0.04 0.13 -0.04 3.93 4.05 2ctwA8 THR 14 H -0.01 0.14 0.12 -0.55 8.28 7.98 2ctwA8 THR 14 HA -0.02 0.13 0.82 -0.75 4.39 4.58 2ctwA8 THR 14 HB -0.01 0.15 -0.12 -0.04 4.32 4.30 2ctwA8 THR 14 HG23 -0.01 -0.03 0.01 -0.04 1.22 1.15 2ctwA8 SER 15 H -0.03 0.17 0.07 -0.55 8.46 8.12 2ctwA8 SER 15 HA -0.04 -0.02 0.37 -0.75 4.49 4.04 2ctwA8 SER 15 HB2 -0.09 0.03 0.15 -0.04 3.95 3.99 2ctwA8 SER 15 HB3 -0.12 0.01 -0.02 -0.04 3.93 3.76 2ctwA8 GLY 16 H -0.04 0.10 0.21 -0.55 8.43 8.15 2ctwA8 GLY 16 HA2 -0.02 0.18 0.82 -0.51 4.01 4.48 2ctwA8 GLY 16 HA3 -0.03 0.02 0.43 -0.51 4.01 3.91 2ctwA8 GLU 17 H -0.00 0.41 -0.02 -0.55 8.60 8.44 2ctwA8 GLU 17 HA 0.09 -0.02 0.46 -0.75 4.29 4.06 2ctwA8 GLU 17 HB2 0.17 -0.15 -0.06 -0.04 2.09 2.00 2ctwA8 GLU 17 HB3 -0.05 0.09 0.07 -0.04 1.99 2.06 2ctwA8 GLU 17 HG2 -0.08 -0.08 -0.41 -0.04 2.34 1.73 2ctwA8 GLU 17 HG3 -0.10 0.05 -0.09 -0.04 2.34 2.16 2ctwA8 SER 18 H 0.33 0.07 0.08 -0.55 8.46 8.40 2ctwA8 SER 18 HA 0.12 0.31 0.90 -0.75 4.49 5.06 2ctwA8 SER 18 HB2 0.29 -0.05 0.16 -0.04 3.95 4.31 2ctwA8 SER 18 HB3 0.17 0.08 0.03 -0.04 3.93 4.16 2ctwA8 LEU 19 H 0.04 0.13 0.13 -0.55 8.37 8.12 2ctwA8 LEU 19 HA -0.07 0.18 0.49 -0.75 4.35 4.21 2ctwA8 LEU 19 HB2 -0.43 -0.03 0.06 -0.04 1.64 1.19 2ctwA8 LEU 19 HB3 -0.28 0.11 -0.03 -0.04 1.64 1.40 2ctwA8 LEU 19 HG -0.35 -0.09 0.00 -0.04 1.64 1.17 2ctwA8 LEU 19 HD13 -0.77 0.02 -0.06 -0.04 0.93 0.08 2ctwA8 LEU 19 HD23 -0.20 0.01 -0.01 -0.04 0.89 0.65 2ctwA8 TYR 20 H 0.06 -0.02 -0.14 -0.55 8.29 7.64 2ctwA8 TYR 20 HA 0.02 0.10 0.18 -0.75 4.56 4.11 2ctwA8 TYR 20 HB2 0.06 -0.05 -0.12 -0.04 3.06 2.90 2ctwA8 TYR 20 HB3 0.05 0.03 -0.61 -0.04 2.98 2.40 2ctwA8 TYR 20 HD2 0.04 -0.10 -0.08 -0.04 7.15 6.97 2ctwA8 TYR 20 HE2 0.05 0.08 -0.01 -0.04 6.85 6.93 2ctwA8 HIS 21 H 0.29 -0.00 -0.57 -0.55 8.41 7.58 2ctwA8 HIS 21 HA 0.07 0.08 0.32 -0.75 4.63 4.34 2ctwA8 HIS 21 HB2 0.07 -0.02 -0.10 -0.04 3.26 3.18 2ctwA8 HIS 21 HB3 0.05 0.10 -0.08 -0.04 3.20 3.22 2ctwA8 HIS 21 HD2 0.04 -0.01 -0.08 -0.04 6.97 6.88 2ctwA8 HIS 21 HE1 0.03 -0.00 -0.06 -0.04 7.75 7.67 2ctwA8 VAL 22 H 0.09 0.20 -0.30 -0.55 8.24 7.68 2ctwA8 VAL 22 HA -0.04 -0.00 0.25 -0.75 4.13 3.59 2ctwA8 VAL 22 HB -0.05 0.18 0.09 -0.04 2.12 2.30 2ctwA8 VAL 22 HG13 -0.08 -0.00 -0.13 -0.04 0.97 0.71 2ctwA8 VAL 22 HG23 -0.00 -0.01 0.08 -0.04 0.95 0.98 2ctwA8 LEU 23 H -0.00 0.20 -0.64 -0.55 8.37 7.38 2ctwA8 LEU 23 HA -0.04 0.10 0.66 -0.75 4.35 4.32 2ctwA8 LEU 23 HB2 0.03 -0.03 0.03 -0.04 1.64 1.63 2ctwA8 LEU 23 HB3 0.02 -0.03 -0.07 -0.04 1.64 1.52 2ctwA8 LEU 23 HG -0.04 0.07 -0.11 -0.04 1.64 1.52 2ctwA8 LEU 23 HD13 0.02 -0.03 -0.11 -0.04 0.93 0.77 2ctwA8 LEU 23 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.80 2ctwA8 GLY 24 H 0.03 0.38 0.20 -0.55 8.43 8.49 2ctwA8 GLY 24 HA2 -0.04 0.03 0.28 -0.51 4.01 3.77 2ctwA8 GLY 24 HA3 -0.00 0.16 0.92 -0.51 4.01 4.58 2ctwA8 LEU 25 H 0.11 0.44 0.11 -0.55 8.37 8.48 2ctwA8 LEU 25 HA 0.08 0.21 0.80 -0.75 4.35 4.68 2ctwA8 LEU 25 HB2 0.17 0.01 -0.05 -0.04 1.64 1.73 2ctwA8 LEU 25 HB3 0.11 -0.15 0.11 -0.04 1.64 1.66 2ctwA8 LEU 25 HG 0.07 -0.02 -0.59 -0.04 1.64 1.05 2ctwA8 LEU 25 HD13 0.08 -0.02 -0.27 -0.04 0.93 0.68 2ctwA8 LEU 25 HD23 0.06 -0.00 -0.10 -0.04 0.89 0.80 2ctwA8 ASP 26 H 0.07 0.12 0.10 -0.55 8.40 8.14 2ctwA8 ASP 26 HA -0.02 0.23 0.85 -0.75 4.63 4.93 2ctwA8 ASP 26 HB2 -0.09 -0.14 0.18 -0.04 2.71 2.62 2ctwA8 ASP 26 HB3 -0.01 0.13 -0.02 -0.04 2.70 2.75 2ctwA8 LYS 27 H -0.33 0.24 0.20 -0.55 8.42 7.98 2ctwA8 LYS 27 HA -1.28 0.10 0.47 -0.75 4.32 2.86 2ctwA8 LYS 27 HB2 -0.24 -0.03 0.20 -0.04 1.87 1.76 2ctwA8 LYS 27 HB3 -0.25 0.08 0.05 -0.04 1.79 1.64 2ctwA8 LYS 27 HG2 -0.97 -0.10 0.08 -0.04 1.46 0.42 2ctwA8 LYS 27 HG3 -0.36 0.26 0.22 -0.04 1.46 1.54 2ctwA8 LYS 27 HD2 -0.11 0.02 0.06 -0.04 1.69 1.63 2ctwA8 LYS 27 HD3 -0.10 0.03 0.04 -0.04 1.68 1.61 2ctwA8 LYS 27 HE2 0.10 -0.06 -0.01 -0.04 2.99 2.97 2ctwA8 LYS 27 HE3 -0.02 -0.04 -0.17 -0.04 2.99 2.72 2ctwA8 ASN 28 H -0.12 0.01 -0.03 -0.55 8.53 7.84 2ctwA8 ASN 28 HA -0.03 0.10 0.36 -0.75 4.76 4.43 2ctwA8 ASN 28 HB2 -0.03 -0.09 0.06 -0.04 2.88 2.78 2ctwA8 ASN 28 HB3 -0.01 0.03 -0.04 -0.04 2.79 2.73 2ctwA8 ASN 28 HD21 -0.03 -0.04 0.04 -0.04 7.03 6.96 2ctwA8 ASN 28 HD22 -0.03 0.04 0.03 -0.04 7.74 7.74 2ctwA8 ALA 29 H -0.01 -0.07 -0.71 -0.55 8.40 7.07 2ctwA8 ALA 29 HA 0.04 -0.03 0.31 -0.75 4.34 3.91 2ctwA8 ALA 29 HB3 0.11 -0.05 0.03 -0.04 1.41 1.45 2ctwA8 THR 30 H 0.06 -0.01 0.21 -0.55 8.28 7.99 2ctwA8 THR 30 HA 0.06 0.38 0.93 -0.75 4.39 5.00 2ctwA8 THR 30 HB 0.03 -0.04 0.19 -0.04 4.32 4.46 2ctwA8 THR 30 HG23 0.03 0.06 -0.00 -0.04 1.22 1.27 2ctwA8 SER 31 H 0.04 0.27 0.16 -0.55 8.46 8.39 2ctwA8 SER 31 HA 0.03 0.12 0.31 -0.75 4.49 4.19 2ctwA8 SER 31 HB2 0.00 0.06 0.12 -0.04 3.95 4.09 2ctwA8 SER 31 HB3 0.01 0.11 0.11 -0.04 3.93 4.12 2ctwA8 ASP 32 H 0.04 -0.00 -0.57 -0.55 8.40 7.32 2ctwA8 ASP 32 HA 0.05 0.17 0.58 -0.75 4.63 4.67 2ctwA8 ASP 32 HB2 0.03 0.08 0.06 -0.04 2.71 2.84 2ctwA8 ASP 32 HB3 0.03 -0.05 0.10 -0.04 2.70 2.74 2ctwA8 ASP 33 H 0.05 0.08 -0.00 -0.55 8.40 7.98 2ctwA8 ASP 33 HA 0.04 0.08 0.40 -0.75 4.63 4.39 2ctwA8 ASP 33 HB2 0.04 -0.07 0.18 -0.04 2.71 2.82 2ctwA8 ASP 33 HB3 0.06 0.06 0.03 -0.04 2.70 2.81 2ctwA8 ILE 34 H 0.07 0.27 -0.54 -0.55 8.25 7.50 2ctwA8 ILE 34 HA 0.08 0.09 0.41 -0.75 4.18 4.02 2ctwA8 ILE 34 HB 0.08 0.08 0.01 -0.04 1.89 2.01 2ctwA8 ILE 34 HG12 0.07 -0.03 -0.14 -0.04 1.49 1.36 2ctwA8 ILE 34 HG13 0.09 0.05 -0.14 -0.04 1.21 1.17 2ctwA8 ILE 34 HG23 0.09 -0.00 -0.09 -0.04 0.93 0.88 2ctwA8 ILE 34 HD13 0.03 -0.02 -0.31 -0.04 0.88 0.53 2ctwA8 LYS 35 H 0.11 0.31 -0.18 -0.55 8.42 8.11 2ctwA8 LYS 35 HA 0.26 0.07 0.42 -0.75 4.32 4.31 2ctwA8 LYS 35 HB2 0.10 0.08 0.28 -0.04 1.87 2.29 2ctwA8 LYS 35 HB3 0.14 -0.02 0.02 -0.04 1.79 1.89 2ctwA8 LYS 35 HG2 0.36 -0.03 0.07 -0.04 1.46 1.81 2ctwA8 LYS 35 HG3 0.14 0.16 0.17 -0.04 1.46 1.89 2ctwA8 LYS 35 HD2 0.07 -0.04 0.06 -0.04 1.69 1.75 2ctwA8 LYS 35 HD3 0.10 -0.02 0.03 -0.04 1.68 1.75 2ctwA8 LYS 35 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 2ctwA8 LYS 35 HE3 0.03 0.06 0.06 -0.04 2.99 3.10 2ctwA8 LYS 36 H 0.06 0.50 -0.02 -0.55 8.42 8.40 2ctwA8 LYS 36 HA 0.00 0.04 0.39 -0.75 4.32 3.99 2ctwA8 LYS 36 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 2ctwA8 LYS 36 HB3 0.03 0.02 0.10 -0.04 1.79 1.89 2ctwA8 LYS 36 HG2 0.04 0.03 0.11 -0.04 1.46 1.60 2ctwA8 LYS 36 HG3 0.02 0.09 -0.10 -0.04 1.46 1.43 2ctwA8 LYS 36 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 2ctwA8 LYS 36 HD3 0.03 -0.06 0.01 -0.04 1.68 1.62 2ctwA8 LYS 36 HE2 0.02 0.02 -0.03 -0.04 2.99 2.95 2ctwA8 LYS 36 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.90 2ctwA8 SER 37 H 0.04 0.34 -0.39 -0.55 8.46 7.90 2ctwA8 SER 37 HA 0.01 -0.01 0.34 -0.75 4.49 4.08 2ctwA8 SER 37 HB2 0.05 0.10 0.14 -0.04 3.95 4.21 2ctwA8 SER 37 HB3 0.04 0.01 -0.10 -0.04 3.93 3.83 2ctwA8 TYR 38 H 0.04 0.41 -0.43 -0.55 8.29 7.76 2ctwA8 TYR 38 HA -0.13 0.02 0.35 -0.75 4.56 4.05 2ctwA8 TYR 38 HB2 -0.57 -0.03 0.08 -0.04 3.06 2.51 2ctwA8 TYR 38 HB3 -0.59 0.26 0.22 -0.04 2.98 2.83 2ctwA8 TYR 38 HD2 -0.36 0.01 -0.03 -0.04 7.15 6.74 2ctwA8 TYR 38 HE2 -0.09 -0.02 -0.04 -0.04 6.85 6.66 2ctwA8 ARG 39 H -0.18 0.39 -0.31 -0.55 8.46 7.81 2ctwA8 ARG 39 HA -0.55 0.02 0.37 -0.75 4.34 3.42 2ctwA8 ARG 39 HB2 -0.10 0.12 0.24 -0.04 1.90 2.12 2ctwA8 ARG 39 HB3 -0.13 -0.04 0.03 -0.04 1.80 1.62 2ctwA8 ARG 39 HG2 -0.18 -0.04 0.03 -0.04 1.67 1.43 2ctwA8 ARG 39 HG3 -0.11 0.18 0.12 -0.04 1.67 1.83 2ctwA8 ARG 39 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.10 2ctwA8 ARG 39 HD3 -0.04 0.00 0.06 -0.04 3.22 3.21 2ctwA8 LYS 40 H -0.07 0.33 0.02 -0.55 8.42 8.14 2ctwA8 LYS 40 HA -0.03 0.00 0.34 -0.75 4.32 3.88 2ctwA8 LYS 40 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 2ctwA8 LYS 40 HB3 -0.01 -0.03 0.12 -0.04 1.79 1.83 2ctwA8 LYS 40 HG2 -0.01 0.09 0.16 -0.04 1.46 1.66 2ctwA8 LYS 40 HG3 0.02 0.06 0.02 -0.04 1.46 1.52 2ctwA8 LYS 40 HD2 0.02 0.00 -0.01 -0.04 1.69 1.67 2ctwA8 LYS 40 HD3 0.01 -0.06 0.01 -0.04 1.68 1.60 2ctwA8 LYS 40 HE2 0.01 -0.08 -0.00 -0.04 2.99 2.88 2ctwA8 LYS 40 HE3 0.02 0.10 0.10 -0.04 2.99 3.17 2ctwA8 LEU 41 H -0.01 0.44 -0.44 -0.55 8.37 7.81 2ctwA8 LEU 41 HA 0.19 0.01 0.48 -0.75 4.35 4.27 2ctwA8 LEU 41 HB2 0.07 0.13 0.14 -0.04 1.64 1.93 2ctwA8 LEU 41 HB3 0.07 -0.07 0.07 -0.04 1.64 1.67 2ctwA8 LEU 41 HG 0.04 0.17 0.10 -0.04 1.64 1.91 2ctwA8 LEU 41 HD13 0.02 -0.00 -0.00 -0.04 0.93 0.90 2ctwA8 LEU 41 HD23 0.08 -0.01 0.06 -0.04 0.89 0.98 2ctwA8 ALA 42 H -0.08 0.69 -0.01 -0.55 8.40 8.46 2ctwA8 ALA 42 HA 0.45 -0.02 0.38 -0.75 4.34 4.40 2ctwA8 ALA 42 HB3 -0.10 0.00 0.13 -0.04 1.41 1.40 2ctwA8 LEU 43 H 0.06 0.39 -0.68 -0.55 8.37 7.59 2ctwA8 LEU 43 HA 0.03 0.06 0.69 -0.75 4.35 4.38 2ctwA8 LEU 43 HB2 -0.01 0.19 0.11 -0.04 1.64 1.89 2ctwA8 LEU 43 HB3 -0.03 -0.04 0.02 -0.04 1.64 1.55 2ctwA8 LEU 43 HG -0.04 -0.01 -0.11 -0.04 1.64 1.44 2ctwA8 LEU 43 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.74 2ctwA8 LEU 43 HD23 -0.09 -0.01 0.02 -0.04 0.89 0.76 2ctwA8 LYS 44 H 0.14 0.34 -0.10 -0.55 8.42 8.24 2ctwA8 LYS 44 HA -0.08 0.10 0.71 -0.75 4.32 4.29 2ctwA8 LYS 44 HB2 0.13 0.06 0.14 -0.04 1.87 2.16 2ctwA8 LYS 44 HB3 -0.21 -0.06 0.11 -0.04 1.79 1.59 2ctwA8 LYS 44 HG2 0.02 -0.05 -0.00 -0.04 1.46 1.39 2ctwA8 LYS 44 HG3 0.13 0.13 0.17 -0.04 1.46 1.84 2ctwA8 LYS 44 HD2 0.00 -0.04 0.02 -0.04 1.69 1.63 2ctwA8 LYS 44 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.60 2ctwA8 LYS 44 HE2 0.10 -0.02 -0.07 -0.04 2.99 2.96 2ctwA8 LYS 44 HE3 0.31 0.03 0.03 -0.04 2.99 3.32 2ctwA8 TYR 45 H 0.37 0.51 -0.01 -0.55 8.29 8.61 2ctwA8 TYR 45 HA 0.01 0.17 0.89 -0.75 4.56 4.88 2ctwA8 TYR 45 HB2 0.32 0.01 0.18 -0.04 3.06 3.53 2ctwA8 TYR 45 HB3 0.15 0.05 0.28 -0.04 2.98 3.41 2ctwA8 TYR 45 HD2 0.08 0.14 0.10 -0.04 7.15 7.43 2ctwA8 TYR 45 HE2 0.03 -0.00 -0.01 -0.04 6.85 6.83 2ctwA8 HIS 46 H 0.02 0.19 -0.48 -0.55 8.41 7.60 2ctwA8 HIS 46 HA -0.71 0.20 0.65 -0.75 4.63 4.01 2ctwA8 HIS 46 HB2 -0.11 0.20 0.13 -0.04 3.26 3.44 2ctwA8 HIS 46 HB3 -0.14 -0.26 0.08 -0.04 3.20 2.84 2ctwA8 HIS 46 HD2 -0.03 0.29 0.08 -0.04 6.97 7.26 2ctwA8 HIS 46 HE1 -0.04 0.00 0.03 -0.04 7.75 7.69 2ctwA8 PRO 47 HA -0.18 0.11 0.43 -0.51 4.44 4.29 2ctwA8 PRO 47 HB2 -0.13 0.03 0.02 -0.04 2.28 2.17 2ctwA8 PRO 47 HB3 -0.20 0.03 0.13 -0.04 2.02 1.93 2ctwA8 PRO 47 HG2 -0.38 0.01 0.08 -0.04 2.03 1.70 2ctwA8 PRO 47 HG3 -0.34 0.05 0.10 -0.04 2.03 1.80 2ctwA8 PRO 47 HD2 -1.86 0.09 0.29 -0.04 3.68 2.16 2ctwA8 PRO 47 HD3 -1.94 0.25 0.29 -0.04 3.65 2.21 2ctwA8 ASP 48 H 0.20 0.07 -0.24 -0.55 8.40 7.87 2ctwA8 ASP 48 HA 0.03 0.17 0.59 -0.75 4.63 4.66 2ctwA8 ASP 48 HB2 0.17 -0.02 0.03 -0.04 2.71 2.85 2ctwA8 ASP 48 HB3 0.16 0.00 -0.00 -0.04 2.70 2.82 2ctwA8 LYS 49 H 0.08 -0.01 -0.29 -0.55 8.42 7.65 2ctwA8 LYS 49 HA -0.03 0.09 0.49 -0.75 4.32 4.12 2ctwA8 LYS 49 HB2 -0.02 0.07 0.07 -0.04 1.87 1.94 2ctwA8 LYS 49 HB3 -0.05 0.02 0.04 -0.04 1.79 1.76 2ctwA8 LYS 49 HG2 -0.09 -0.17 0.01 -0.04 1.46 1.17 2ctwA8 LYS 49 HG3 -0.06 0.16 0.06 -0.04 1.46 1.58 2ctwA8 LYS 49 HD2 -0.07 0.00 0.00 -0.04 1.69 1.58 2ctwA8 LYS 49 HD3 -0.14 -0.03 0.00 -0.04 1.68 1.47 2ctwA8 LYS 49 HE2 -0.07 0.13 0.07 -0.04 2.99 3.07 2ctwA8 LYS 49 HE3 -0.06 0.00 0.04 -0.04 2.99 2.94 2ctwA8 ASN 50 H -0.03 0.33 -0.16 -0.55 8.53 8.13 2ctwA8 ASN 50 HA -0.03 0.22 0.82 -0.75 4.76 5.02 2ctwA8 ASN 50 HB2 -0.03 -0.03 0.04 -0.04 2.88 2.82 2ctwA8 ASN 50 HB3 -0.02 -0.07 -0.02 -0.04 2.79 2.64 2ctwA8 ASN 50 HD21 -0.05 0.46 0.06 -0.04 7.03 7.46 2ctwA8 ASN 50 HD22 -0.07 0.13 -0.02 -0.04 7.74 7.74 2ctwA8 PRO 51 HA -0.01 0.09 0.40 -0.51 4.44 4.42 2ctwA8 PRO 51 HB2 -0.01 0.01 0.05 -0.04 2.28 2.29 2ctwA8 PRO 51 HB3 -0.01 0.05 0.07 -0.04 2.02 2.09 2ctwA8 PRO 51 HG2 -0.01 -0.02 0.12 -0.04 2.03 2.08 2ctwA8 PRO 51 HG3 -0.01 0.05 0.09 -0.04 2.03 2.11 2ctwA8 PRO 51 HD2 -0.02 0.02 0.21 -0.04 3.68 3.85 2ctwA8 PRO 51 HD3 -0.02 0.31 0.18 -0.04 3.65 4.09 2ctwA8 ASP 52 H -0.01 0.28 0.25 -0.55 8.40 8.38 2ctwA8 ASP 52 HA 0.00 0.03 0.32 -0.75 4.63 4.22 2ctwA8 ASP 52 HB2 0.00 0.04 -0.18 -0.04 2.71 2.53 2ctwA8 ASP 52 HB3 0.00 -0.02 0.17 -0.04 2.70 2.82 2ctwA8 ASN 53 H -0.00 0.16 -0.50 -0.55 8.53 7.64 2ctwA8 ASN 53 HA 0.01 0.25 0.62 -0.75 4.76 4.89 2ctwA8 ASN 53 HB2 0.00 0.06 -0.03 -0.04 2.88 2.86 2ctwA8 ASN 53 HB3 0.02 -0.39 0.01 -0.04 2.79 2.38 2ctwA8 ASN 53 HD21 -0.01 -0.00 -0.01 -0.04 7.03 6.97 2ctwA8 ASN 53 HD22 -0.00 0.40 -0.34 -0.04 7.74 7.75 2ctwA8 PRO 54 HA 0.03 0.11 0.43 -0.51 4.44 4.50 2ctwA8 PRO 54 HB2 0.02 0.04 0.00 -0.04 2.28 2.30 2ctwA8 PRO 54 HB3 0.02 0.08 0.12 -0.04 2.02 2.20 2ctwA8 PRO 54 HG2 0.02 -0.02 0.12 -0.04 2.03 2.10 2ctwA8 PRO 54 HG3 0.01 0.10 0.12 -0.04 2.03 2.22 2ctwA8 PRO 54 HD2 0.01 0.05 0.29 -0.04 3.68 4.00 2ctwA8 PRO 54 HD3 0.01 0.40 0.33 -0.04 3.65 4.35 2ctwA8 GLU 55 H 0.03 0.15 -0.10 -0.55 8.60 8.14 2ctwA8 GLU 55 HA 0.05 0.17 0.61 -0.75 4.29 4.37 2ctwA8 GLU 55 HB2 0.06 0.06 0.01 -0.04 2.09 2.18 2ctwA8 GLU 55 HB3 0.03 0.03 0.05 -0.04 1.99 2.07 2ctwA8 GLU 55 HG2 0.02 -0.11 0.07 -0.04 2.34 2.29 2ctwA8 GLU 55 HG3 0.04 0.07 -0.14 -0.04 2.34 2.27 2ctwA8 ALA 56 H 0.05 0.02 -0.21 -0.55 8.40 7.71 2ctwA8 ALA 56 HA 0.19 0.13 0.44 -0.75 4.34 4.35 2ctwA8 ALA 56 HB3 0.03 0.04 0.01 -0.04 1.41 1.44 2ctwA8 ALA 57 H 0.07 0.31 -0.36 -0.55 8.40 7.87 2ctwA8 ALA 57 HA 0.15 0.09 0.48 -0.75 4.34 4.31 2ctwA8 ALA 57 HB3 0.06 0.02 0.04 -0.04 1.41 1.50 2ctwA8 ASP 58 H 0.07 0.36 -0.13 -0.55 8.40 8.15 2ctwA8 ASP 58 HA 0.04 0.01 0.31 -0.75 4.63 4.23 2ctwA8 ASP 58 HB2 0.04 0.19 0.20 -0.04 2.71 3.11 2ctwA8 ASP 58 HB3 0.05 0.05 0.02 -0.04 2.70 2.77 2ctwA8 LYS 59 H 0.11 0.16 -0.87 -0.55 8.42 7.26 2ctwA8 LYS 59 HA -0.04 0.08 0.59 -0.75 4.32 4.20 2ctwA8 LYS 59 HB2 0.26 0.09 0.14 -0.04 1.87 2.32 2ctwA8 LYS 59 HB3 -0.34 0.00 -0.01 -0.04 1.79 1.40 2ctwA8 LYS 59 HG2 0.08 -0.02 -0.03 -0.04 1.46 1.45 2ctwA8 LYS 59 HG3 0.25 -0.01 0.00 -0.04 1.46 1.66 2ctwA8 LYS 59 HD2 -0.04 0.03 -0.01 -0.04 1.69 1.62 2ctwA8 LYS 59 HD3 -0.09 -0.03 0.03 -0.04 1.68 1.55 2ctwA8 LYS 59 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.89 2ctwA8 LYS 59 HE3 0.06 -0.01 -0.03 -0.04 2.99 2.97 2ctwA8 PHE 60 H 0.25 0.59 0.13 -0.55 8.34 8.75 2ctwA8 PHE 60 HA -0.03 -0.01 0.43 -0.75 4.62 4.26 2ctwA8 PHE 60 HB2 0.11 0.30 0.33 -0.04 3.15 3.85 2ctwA8 PHE 60 HB3 0.03 -0.09 0.25 -0.04 3.06 3.20 2ctwA8 PHE 60 HD2 0.05 -0.06 0.03 -0.04 7.28 7.26 2ctwA8 PHE 60 HE2 0.01 -0.04 0.05 -0.04 7.38 7.36 2ctwA8 PHE 60 HZ -0.05 -0.04 0.05 -0.04 7.32 7.25 2ctwA8 LYS 61 H 0.10 0.65 -0.21 -0.55 8.42 8.41 2ctwA8 LYS 61 HA -0.18 -0.03 0.38 -0.75 4.32 3.73 2ctwA8 LYS 61 HB2 -0.03 -0.06 0.02 -0.04 1.87 1.76 2ctwA8 LYS 61 HB3 0.03 0.02 0.03 -0.04 1.79 1.83 2ctwA8 LYS 61 HG2 0.02 0.15 -0.08 -0.04 1.46 1.51 2ctwA8 LYS 61 HG3 -0.03 0.04 -0.21 -0.04 1.46 1.23 2ctwA8 LYS 61 HD2 0.00 0.02 -0.00 -0.04 1.69 1.67 2ctwA8 LYS 61 HD3 -0.01 -0.06 -0.07 -0.04 1.68 1.50 2ctwA8 LYS 61 HE2 0.03 -0.00 -0.12 -0.04 2.99 2.86 2ctwA8 LYS 61 HE3 0.03 -0.05 -0.13 -0.04 2.99 2.80 2ctwA8 GLU 62 H -0.07 0.44 -0.39 -0.55 8.60 8.04 2ctwA8 GLU 62 HA -0.09 -0.06 0.49 -0.75 4.29 3.89 2ctwA8 GLU 62 HB2 -0.08 0.24 0.30 -0.04 2.09 2.51 2ctwA8 GLU 62 HB3 -0.08 -0.07 0.02 -0.04 1.99 1.81 2ctwA8 GLU 62 HG2 -0.03 0.14 0.12 -0.04 2.34 2.52 2ctwA8 GLU 62 HG3 -0.03 -0.03 0.07 -0.04 2.34 2.31 2ctwA8 ILE 63 H -0.17 0.55 -0.14 -0.55 8.25 7.95 2ctwA8 ILE 63 HA -0.11 0.04 0.37 -0.75 4.18 3.73 2ctwA8 ILE 63 HB -0.14 0.04 0.15 -0.04 1.89 1.90 2ctwA8 ILE 63 HG12 -0.26 0.05 -0.06 -0.04 1.49 1.17 2ctwA8 ILE 63 HG13 -0.22 0.18 -0.17 -0.04 1.21 0.97 2ctwA8 ILE 63 HG23 0.06 -0.02 -0.04 -0.04 0.93 0.89 2ctwA8 ILE 63 HD13 -0.38 -0.01 -0.09 -0.04 0.88 0.36 2ctwA8 ASN 64 H -0.35 0.63 0.05 -0.55 8.53 8.31 2ctwA8 ASN 64 HA -0.46 0.02 0.38 -0.75 4.76 3.94 2ctwA8 ASN 64 HB2 -0.31 -0.04 0.06 -0.04 2.88 2.55 2ctwA8 ASN 64 HB3 -0.57 0.10 0.12 -0.04 2.79 2.40 2ctwA8 ASN 64 HD21 -0.48 0.06 -0.01 -0.04 7.03 6.57 2ctwA8 ASN 64 HD22 -0.18 -0.03 0.09 -0.04 7.74 7.59 2ctwA8 ASN 65 H -0.19 0.52 -0.21 -0.55 8.53 8.10 2ctwA8 ASN 65 HA -0.14 -0.02 0.37 -0.75 4.76 4.22 2ctwA8 ASN 65 HB2 -0.10 0.04 0.13 -0.04 2.88 2.91 2ctwA8 ASN 65 HB3 -0.11 0.08 0.22 -0.04 2.79 2.94 2ctwA8 ASN 65 HD21 -0.10 0.04 -0.03 -0.04 7.03 6.89 2ctwA8 ASN 65 HD22 -0.09 -0.06 -0.12 -0.04 7.74 7.44 2ctwA8 ALA 66 H -0.13 0.56 -0.04 -0.55 8.40 8.24 2ctwA8 ALA 66 HA -0.18 -0.08 0.32 -0.75 4.34 3.64 2ctwA8 ALA 66 HB3 -0.12 0.02 0.11 -0.04 1.41 1.38 2ctwA8 HIS 67 H -0.09 0.65 -0.34 -0.55 8.41 8.09 2ctwA8 HIS 67 HA -0.16 -0.06 0.34 -0.75 4.63 4.00 2ctwA8 HIS 67 HB2 -0.14 -0.01 0.07 -0.04 3.26 3.13 2ctwA8 HIS 67 HB3 -0.39 0.22 0.18 -0.04 3.20 3.16 2ctwA8 HIS 67 HD2 -0.04 -0.05 -0.29 -0.04 6.97 6.54 2ctwA8 HIS 67 HE1 -0.22 -0.02 -0.04 -0.04 7.75 7.42 2ctwA8 ALA 68 H -0.27 0.80 -0.04 -0.55 8.40 8.34 2ctwA8 ALA 68 HA -0.53 -0.05 0.42 -0.75 4.34 3.43 2ctwA8 ALA 68 HB3 -0.21 0.06 0.11 -0.04 1.41 1.34 2ctwA8 ILE 69 H -0.21 0.84 -0.03 -0.55 8.25 8.30 2ctwA8 ILE 69 HA -0.14 -0.08 0.32 -0.75 4.18 3.51 2ctwA8 ILE 69 HB -0.24 0.13 0.01 -0.04 1.89 1.75 2ctwA8 ILE 69 HG12 -0.11 -0.07 -0.03 -0.04 1.49 1.24 2ctwA8 ILE 69 HG13 -0.15 0.22 -0.01 -0.04 1.21 1.23 2ctwA8 ILE 69 HG23 -0.21 -0.04 -0.12 -0.04 0.93 0.52 2ctwA8 ILE 69 HD13 -0.13 -0.02 -0.13 -0.04 0.88 0.55 2ctwA8 LEU 70 H -0.25 0.34 -0.71 -0.55 8.37 7.21 2ctwA8 LEU 70 HA -0.19 0.03 0.61 -0.75 4.35 4.05 2ctwA8 LEU 70 HB2 -0.21 0.18 0.19 -0.04 1.64 1.77 2ctwA8 LEU 70 HB3 -0.17 -0.08 -0.06 -0.04 1.64 1.29 2ctwA8 LEU 70 HG -0.34 0.16 -0.07 -0.04 1.64 1.35 2ctwA8 LEU 70 HD13 -0.41 -0.03 -0.21 -0.04 0.93 0.24 2ctwA8 LEU 70 HD23 -0.48 -0.04 -0.07 -0.04 0.89 0.26 2ctwA8 THR 71 H -0.29 0.73 0.20 -0.55 8.28 8.36 2ctwA8 THR 71 HA -0.09 -0.07 0.37 -0.75 4.39 3.85 2ctwA8 THR 71 HB -0.18 -0.04 0.13 -0.04 4.32 4.19 2ctwA8 THR 71 HG23 -0.73 0.01 0.07 -0.04 1.22 0.53 2ctwA8 ASP 72 H -0.18 0.55 -0.50 -0.55 8.40 7.72 2ctwA8 ASP 72 HA -0.08 -0.01 0.61 -0.75 4.63 4.40 2ctwA8 ASP 72 HB2 -0.12 0.09 0.06 -0.04 2.71 2.71 2ctwA8 ASP 72 HB3 -0.11 0.03 0.09 -0.04 2.70 2.67 2ctwA8 ALA 73 H -0.05 0.18 0.25 -0.55 8.40 8.23 2ctwA8 ALA 73 HA -0.03 0.18 0.46 -0.75 4.34 4.19 2ctwA8 ALA 73 HB3 -0.03 0.03 0.12 -0.04 1.41 1.49 2ctwA8 THR 74 H -0.04 0.10 -0.01 -0.55 8.28 7.78 2ctwA8 THR 74 HA -0.03 0.09 0.36 -0.75 4.39 4.07 2ctwA8 THR 74 HB -0.03 -0.04 0.08 -0.04 4.32 4.29 2ctwA8 THR 74 HG23 -0.02 0.02 -0.09 -0.04 1.22 1.08 2ctwA8 LYS 75 H -0.04 0.08 -0.28 -0.55 8.42 7.62 2ctwA8 LYS 75 HA -0.01 0.04 0.52 -0.75 4.32 4.12 2ctwA8 LYS 75 HB2 -0.07 0.20 0.13 -0.04 1.87 2.09 2ctwA8 LYS 75 HB3 -0.04 -0.01 0.03 -0.04 1.79 1.73 2ctwA8 LYS 75 HG2 -0.02 -0.04 -0.04 -0.04 1.46 1.32 2ctwA8 LYS 75 HG3 -0.05 -0.03 -0.01 -0.04 1.46 1.33 2ctwA8 LYS 75 HD2 -0.05 0.02 -0.05 -0.04 1.69 1.57 2ctwA8 LYS 75 HD3 -0.07 0.02 -0.04 -0.04 1.68 1.55 2ctwA8 LYS 75 HE2 -0.02 0.03 -0.05 -0.04 2.99 2.90 2ctwA8 LYS 75 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.87 2ctwA8 ARG 76 H -0.05 0.58 0.00 -0.55 8.46 8.43 2ctwA8 ARG 76 HA -0.02 -0.03 0.45 -0.75 4.34 3.99 2ctwA8 ARG 76 HB2 -0.07 0.39 0.29 -0.04 1.90 2.48 2ctwA8 ARG 76 HB3 -0.03 -0.10 0.23 -0.04 1.80 1.85 2ctwA8 ARG 76 HG2 -0.00 -0.05 -0.01 -0.04 1.67 1.57 2ctwA8 ARG 76 HG3 0.02 -0.12 -0.06 -0.04 1.67 1.46 2ctwA8 ARG 76 HD2 -0.04 -0.12 0.09 -0.04 3.22 3.12 2ctwA8 ARG 76 HD3 -0.08 0.16 0.15 -0.04 3.22 3.41 2ctwA8 ASN 77 H -0.03 0.60 -0.40 -0.55 8.53 8.15 2ctwA8 ASN 77 HA -0.04 0.03 0.48 -0.75 4.76 4.48 2ctwA8 ASN 77 HB2 -0.04 0.08 0.11 -0.04 2.88 2.99 2ctwA8 ASN 77 HB3 -0.06 0.07 0.09 -0.04 2.79 2.85 2ctwA8 ASN 77 HD21 -0.07 0.01 -0.02 -0.04 7.03 6.91 2ctwA8 ASN 77 HD22 -0.08 -0.02 -0.02 -0.04 7.74 7.59 2ctwA8 ILE 78 H -0.04 0.36 -0.12 -0.55 8.25 7.91 2ctwA8 ILE 78 HA -0.26 0.02 0.47 -0.75 4.18 3.66 2ctwA8 ILE 78 HB 0.04 0.11 0.17 -0.04 1.89 2.18 2ctwA8 ILE 78 HG12 0.00 -0.06 0.09 -0.04 1.49 1.49 2ctwA8 ILE 78 HG13 -0.03 0.27 0.23 -0.04 1.21 1.63 2ctwA8 ILE 78 HG23 0.19 -0.04 -0.10 -0.04 0.93 0.94 2ctwA8 ILE 78 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.80 2ctwA8 TYR 79 H 0.10 0.69 -0.14 -0.55 8.29 8.40 2ctwA8 TYR 79 HA 0.03 -0.14 0.56 -0.75 4.56 4.26 2ctwA8 TYR 79 HB2 -0.02 0.04 0.04 -0.04 3.06 3.09 2ctwA8 TYR 79 HB3 -0.03 0.11 0.13 -0.04 2.98 3.14 2ctwA8 TYR 79 HD2 0.02 0.12 -0.16 -0.04 7.15 7.10 2ctwA8 TYR 79 HE2 0.05 -0.04 -0.12 -0.04 6.85 6.70 2ctwA8 ASP 80 H 0.11 0.55 -0.00 -0.55 8.40 8.52 2ctwA8 ASP 80 HA 0.00 -0.04 0.29 -0.75 4.63 4.12 2ctwA8 ASP 80 HB2 0.06 0.07 0.18 -0.04 2.71 2.98 2ctwA8 ASP 80 HB3 -0.03 0.04 0.11 -0.04 2.70 2.78 2ctwA8 LYS 81 H -0.19 0.32 -0.45 -0.55 8.42 7.55 2ctwA8 LYS 81 HA -0.15 0.05 0.50 -0.75 4.32 3.96 2ctwA8 LYS 81 HB2 -0.63 0.11 0.19 -0.04 1.87 1.50 2ctwA8 LYS 81 HB3 -0.76 -0.05 -0.00 -0.04 1.79 0.93 2ctwA8 LYS 81 HG2 -0.17 -0.01 0.03 -0.04 1.46 1.27 2ctwA8 LYS 81 HG3 -0.21 0.05 0.05 -0.04 1.46 1.32 2ctwA8 LYS 81 HD2 -0.16 -0.03 0.00 -0.04 1.69 1.45 2ctwA8 LYS 81 HD3 -0.41 -0.03 0.00 -0.04 1.68 1.20 2ctwA8 LYS 81 HE2 -0.11 -0.04 -0.01 -0.04 2.99 2.80 2ctwA8 LYS 81 HE3 -0.17 0.03 -0.01 -0.04 2.99 2.80 2ctwA8 TYR 82 H -0.38 0.50 0.06 -0.55 8.29 7.92 2ctwA8 TYR 82 HA 0.06 0.15 0.82 -0.75 4.56 4.84 2ctwA8 TYR 82 HB2 -0.01 -0.10 0.29 -0.04 3.06 3.19 2ctwA8 TYR 82 HB3 0.20 -0.15 0.09 -0.04 2.98 3.08 2ctwA8 TYR 82 HD2 -0.05 0.00 -0.01 -0.04 7.15 7.05 2ctwA8 TYR 82 HE2 -0.34 -0.01 -0.02 -0.04 6.85 6.44 2ctwA8 GLY 83 H 0.07 0.23 0.31 -0.55 8.43 8.50 2ctwA8 GLY 83 HA2 -0.99 0.01 0.36 -0.51 4.01 2.88 2ctwA8 GLY 83 HA3 -0.36 0.19 1.01 -0.51 4.01 4.35 2ctwA8 SER 84 H 0.00 0.28 0.13 -0.55 8.46 8.33 2ctwA8 SER 84 HA 0.23 0.09 0.41 -0.75 4.49 4.46 2ctwA8 SER 84 HB2 0.10 0.05 0.04 -0.04 3.95 4.10 2ctwA8 SER 84 HB3 0.13 0.03 0.11 -0.04 3.93 4.16 2ctwA8 LEU 85 H 0.14 0.15 -0.28 -0.55 8.37 7.83 2ctwA8 LEU 85 HA 0.26 0.12 0.40 -0.75 4.35 4.37 2ctwA8 LEU 85 HB2 0.15 0.05 0.04 -0.04 1.64 1.84 2ctwA8 LEU 85 HB3 0.28 -0.03 0.00 -0.04 1.64 1.85 2ctwA8 LEU 85 HG 0.06 0.07 -0.02 -0.04 1.64 1.72 2ctwA8 LEU 85 HD13 0.16 0.01 -0.20 -0.04 0.93 0.86 2ctwA8 LEU 85 HD23 0.22 -0.00 -0.01 -0.04 0.89 1.06 2ctwA8 GLY 86 H 0.28 0.09 -0.21 -0.55 8.43 8.04 2ctwA8 GLY 86 HA2 0.11 0.05 0.31 -0.51 4.01 3.97 2ctwA8 GLY 86 HA3 0.32 0.10 0.25 -0.51 4.01 4.17 2ctwA8 LEU 87 H 0.20 0.38 -0.37 -0.55 8.37 8.04 2ctwA8 LEU 87 HA 0.09 0.00 0.31 -0.75 4.35 4.00 2ctwA8 LEU 87 HB2 0.17 0.07 0.07 -0.04 1.64 1.92 2ctwA8 LEU 87 HB3 0.09 0.00 -0.06 -0.04 1.64 1.63 2ctwA8 LEU 87 HG 0.24 0.07 0.01 -0.04 1.64 1.91 2ctwA8 LEU 87 HD13 0.12 -0.01 -0.09 -0.04 0.93 0.91 2ctwA8 LEU 87 HD23 0.05 -0.00 -0.04 -0.04 0.89 0.86 2ctwA8 TYR 88 H 0.24 0.48 -0.14 -0.55 8.29 8.32 2ctwA8 TYR 88 HA 0.05 0.00 0.35 -0.75 4.56 4.20 2ctwA8 TYR 88 HB2 0.06 -0.02 0.13 -0.04 3.06 3.19 2ctwA8 TYR 88 HB3 0.08 0.11 0.28 -0.04 2.98 3.40 2ctwA8 TYR 88 HD2 0.05 -0.02 0.01 -0.04 7.15 7.15 2ctwA8 TYR 88 HE2 0.04 0.00 -0.03 -0.04 6.85 6.82 2ctwA8 VAL 89 H 0.00 0.67 -0.09 -0.55 8.24 8.28 2ctwA8 VAL 89 HA -0.40 0.02 0.43 -0.75 4.13 3.42 2ctwA8 VAL 89 HB -0.06 0.05 0.08 -0.04 2.12 2.15 2ctwA8 VAL 89 HG13 -0.50 -0.01 -0.11 -0.04 0.97 0.30 2ctwA8 VAL 89 HG23 -0.15 -0.02 -0.02 -0.04 0.95 0.72 2ctwA8 ALA 90 H 0.00 0.72 -0.08 -0.55 8.40 8.49 2ctwA8 ALA 90 HA 0.02 -0.15 -0.03 -0.75 4.34 3.42 2ctwA8 ALA 90 HB3 0.03 -0.00 -0.01 -0.04 1.41 1.38 2ctwA8 GLU 91 H -0.03 0.27 -1.13 -0.55 8.60 7.17 2ctwA8 GLU 91 HA -0.01 -0.00 0.48 -0.75 4.29 4.00 2ctwA8 GLU 91 HB2 0.04 0.11 0.08 -0.04 2.09 2.28 2ctwA8 GLU 91 HB3 -0.00 0.06 0.12 -0.04 1.99 2.12 2ctwA8 GLU 91 HG2 0.04 -0.06 -0.03 -0.04 2.34 2.25 2ctwA8 GLU 91 HG3 -0.00 -0.01 -0.07 -0.04 2.34 2.22 2ctwA8 GLN 92 H -0.14 0.31 0.11 -0.55 8.47 8.21 2ctwA8 GLN 92 HA -0.17 0.07 0.56 -0.75 4.36 4.07 2ctwA8 GLN 92 HB2 -0.45 -0.03 0.18 -0.04 2.15 1.82 2ctwA8 GLN 92 HB3 -0.50 -0.02 0.03 -0.04 2.02 1.48 2ctwA8 GLN 92 HG2 -0.11 0.01 0.04 -0.04 2.40 2.29 2ctwA8 GLN 92 HG3 -0.18 -0.03 0.03 -0.04 2.39 2.17 2ctwA8 GLN 92 HE21 -0.21 -0.00 0.00 -0.04 6.97 6.73 2ctwA8 GLN 92 HE22 -0.09 -0.02 0.00 -0.04 7.69 7.54 2ctwA8 PHE 93 H 0.04 0.52 0.08 -0.55 8.34 8.43 2ctwA8 PHE 93 HA -0.09 0.11 0.63 -0.75 4.62 4.52 2ctwA8 PHE 93 HB2 -0.17 -0.10 0.02 -0.04 3.15 2.86 2ctwA8 PHE 93 HB3 -0.11 -0.02 -0.01 -0.04 3.06 2.89 2ctwA8 PHE 93 HD2 -0.22 0.06 0.06 -0.04 7.28 7.14 2ctwA8 PHE 93 HE2 -0.23 -0.02 -0.00 -0.04 7.38 7.09 2ctwA8 PHE 93 HZ -0.15 -0.01 -0.01 -0.04 7.32 7.11 2ctwA8 GLY 94 H 0.11 0.14 -0.10 -0.55 8.43 8.04 2ctwA8 GLY 94 HA2 0.02 0.35 0.35 -0.51 4.01 4.22 2ctwA8 GLY 94 HA3 0.03 0.09 0.53 -0.51 4.01 4.15 2ctwA8 GLU 95 H 0.01 0.30 0.18 -0.55 8.60 8.54 2ctwA8 GLU 95 HA 0.02 0.10 0.43 -0.75 4.29 4.08 2ctwA8 GLU 95 HB2 0.00 -0.02 0.14 -0.04 2.09 2.17 2ctwA8 GLU 95 HB3 0.00 0.03 0.02 -0.04 1.99 2.01 2ctwA8 GLU 95 HG2 -0.00 -0.03 -0.03 -0.04 2.34 2.24 2ctwA8 GLU 95 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 2ctwA8 GLU 96 H 0.01 0.15 -0.15 -0.55 8.60 8.07 2ctwA8 GLU 96 HA 0.01 0.10 0.51 -0.75 4.29 4.16 2ctwA8 GLU 96 HB2 0.00 0.01 0.08 -0.04 2.09 2.15 2ctwA8 GLU 96 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 2ctwA8 GLU 96 HG2 0.01 0.04 -0.16 -0.04 2.34 2.20 2ctwA8 GLU 96 HG3 0.01 -0.03 0.13 -0.04 2.34 2.42 2ctwA8 ASN 97 H 0.02 0.22 -0.77 -0.55 8.53 7.45 2ctwA8 ASN 97 HA 0.02 0.14 0.63 -0.75 4.76 4.79 2ctwA8 ASN 97 HB2 0.06 0.04 -0.15 -0.04 2.88 2.80 2ctwA8 ASN 97 HB3 0.03 0.02 0.04 -0.04 2.79 2.84 2ctwA8 ASN 97 HD21 0.03 -0.21 -0.22 -0.04 7.03 6.59 2ctwA8 ASN 97 HD22 0.03 0.05 -0.14 -0.04 7.74 7.63 2ctwA8 VAL 98 H 0.00 0.24 -0.48 -0.55 8.24 7.45 2ctwA8 VAL 98 HA -0.03 0.16 0.67 -0.75 4.13 4.19 2ctwA8 VAL 98 HB 0.01 0.08 0.21 -0.04 2.12 2.38 2ctwA8 VAL 98 HG13 -0.25 -0.02 -0.04 -0.04 0.97 0.62 2ctwA8 VAL 98 HG23 -0.00 0.04 0.02 -0.04 0.95 0.96 2ctwA8 ASN 99 H 0.02 0.23 0.05 -0.55 8.53 8.28 2ctwA8 ASN 99 HA 0.03 0.07 0.41 -0.75 4.76 4.51 2ctwA8 ASN 99 HB2 0.03 0.03 0.14 -0.04 2.88 3.04 2ctwA8 ASN 99 HB3 0.04 0.05 0.02 -0.04 2.79 2.85 2ctwA8 ASN 99 HD21 0.04 0.01 0.05 -0.04 7.03 7.08 2ctwA8 ASN 99 HD22 -0.00 0.03 0.03 -0.04 7.74 7.75 2ctwA8 THR 100 H 0.04 0.19 -0.23 -0.55 8.28 7.73 2ctwA8 THR 100 HA 0.04 0.05 0.27 -0.75 4.39 3.99 2ctwA8 THR 100 HB 0.03 -0.01 0.05 -0.04 4.32 4.35 2ctwA8 THR 100 HG23 0.03 0.01 -0.17 -0.04 1.22 1.05 2ctwA8 TYR 101 H 0.15 0.15 -1.14 -0.55 8.29 6.90 2ctwA8 TYR 101 HA -0.08 0.13 0.64 -0.75 4.56 4.50 2ctwA8 TYR 101 HB2 -0.17 0.14 0.14 -0.04 3.06 3.13 2ctwA8 TYR 101 HB3 0.08 0.05 0.18 -0.04 2.98 3.24 2ctwA8 TYR 101 HD2 -0.19 -0.02 -0.02 -0.04 7.15 6.88 2ctwA8 TYR 101 HE2 -0.20 -0.04 0.00 -0.04 6.85 6.58 2ctwA8 PHE 102 H 0.36 0.40 0.14 -0.55 8.34 8.68 2ctwA8 PHE 102 HA -0.19 0.09 0.51 -0.75 4.62 4.27 2ctwA8 PHE 102 HB2 -0.04 0.00 0.19 -0.04 3.15 3.25 2ctwA8 PHE 102 HB3 -0.05 -0.01 -0.03 -0.04 3.06 2.94 2ctwA8 PHE 102 HD2 -0.09 0.07 -0.01 -0.04 7.28 7.21 2ctwA8 PHE 102 HE2 -0.22 0.00 -0.04 -0.04 7.38 7.08 2ctwA8 PHE 102 HZ -0.45 -0.15 -0.06 -0.04 7.32 6.62 2ctwA8 VAL 103 H 0.13 0.60 0.08 -0.55 8.24 8.50 2ctwA8 VAL 103 HA 0.04 0.01 0.35 -0.75 4.13 3.77 2ctwA8 VAL 103 HB 0.02 -0.02 0.06 -0.04 2.12 2.14 2ctwA8 VAL 103 HG13 0.06 -0.01 0.01 -0.04 0.97 0.99 2ctwA8 VAL 103 HG23 0.04 -0.03 -0.17 -0.04 0.95 0.75 2ctwA8 SER 104 H -0.05 0.13 -1.24 -0.55 8.46 6.75 2ctwA8 SER 104 HA -0.05 0.08 0.90 -0.75 4.49 4.65 2ctwA8 SER 104 HB2 -0.02 -0.03 -0.06 -0.04 3.95 3.80 2ctwA8 SER 104 HB3 -0.08 0.08 0.17 -0.04 3.93 4.07 2ctwA8 GLY 105 H -0.09 0.17 0.01 -0.55 8.43 7.98 2ctwA8 GLY 105 HA2 -0.12 -0.04 0.35 -0.51 4.01 3.69 2ctwA8 GLY 105 HA3 -0.22 0.27 0.98 -0.51 4.01 4.53 2ctwA8 PRO 106 HA -0.10 0.06 0.41 -0.51 4.44 4.30 2ctwA8 PRO 106 HB2 -0.12 -0.02 -0.02 -0.04 2.28 2.08 2ctwA8 PRO 106 HB3 -0.15 -0.03 0.09 -0.04 2.02 1.89 2ctwA8 PRO 106 HG2 -0.19 0.12 0.01 -0.04 2.03 1.93 2ctwA8 PRO 106 HG3 -0.33 -0.04 0.06 -0.04 2.03 1.68 2ctwA8 PRO 106 HD2 -0.26 0.36 -0.14 -0.04 3.68 3.60 2ctwA8 PRO 106 HD3 -0.30 0.07 0.18 -0.04 3.65 3.56 2ctwA8 SER 107 H -0.09 0.06 -0.52 -0.55 8.46 7.37 2ctwA8 SER 107 HA -0.02 -0.07 0.28 -0.75 4.49 3.92 2ctwA8 SER 107 HB2 -0.04 0.05 -0.13 -0.04 3.95 3.80 2ctwA8 SER 107 HB3 -0.03 -0.03 -0.08 -0.04 3.93 3.76 2ctwA8 SER 108 H -0.01 0.06 0.18 -0.55 8.46 8.14 2ctwA8 SER 108 HA -0.02 0.24 0.85 -0.75 4.49 4.81 2ctwA8 SER 108 HB2 -0.01 -0.17 0.16 -0.04 3.95 3.89 2ctwA8 SER 108 HB3 -0.02 0.16 0.01 -0.04 3.93 4.05 2ctwA8 GLY 109 H -0.01 0.15 0.07 -0.55 8.43 8.09 2ctwA8 GLY 109 HA2 -0.00 0.03 0.19 -0.51 4.01 3.72 2ctwA8 GLY 109 HA3 -0.00 0.25 0.71 -0.51 4.01 4.46