============================================================================= 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. HIS 16 0.900 7.329 -8.138 76.951 -99.200 -91.000 HIS 25 0.900 3.026 -7.169 57.798 -99.200 -91.000 PHE 27 1.000 13.817 -9.141 59.387 -99.200 -91.000 PHE 32 1.000 15.434 -11.672 54.576 -99.200 -91.000 PHE 46 1.000 15.448 -18.353 69.695 -99.200 -91.000 TYR 64 0.840 12.373 -12.088 79.873 -99.200 -91.000 TYR 89 0.840 21.525 -9.803 61.980 -99.200 -91.000 HIS 100 0.900 28.281 4.513 77.112 -99.200 -91.000 TRP 101 1.040 23.868 0.464 71.580 -99.200 -91.000 TRP6 101 1.020 22.500 -1.305 72.343 -99.200 -91.000 PHE 108 1.000 23.280 -8.695 75.136 -99.200 -91.000 TYR 113 0.840 23.614 -13.254 70.751 -99.200 -91.000 TYR 117 0.840 20.083 -5.002 64.843 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ccwA1 MET 1 HA -0.07 -0.12 0.22 -0.75 4.52 3.80 1ccwA1 MET 1 HB2 -0.08 -0.04 0.12 -0.04 2.15 2.11 1ccwA1 MET 1 HB3 -0.15 0.06 0.08 -0.04 2.03 1.98 1ccwA1 MET 1 HG2 -0.21 0.40 -0.24 -0.04 2.63 2.54 1ccwA1 MET 1 HG3 -0.12 -0.01 0.03 -0.04 2.56 2.43 1ccwA1 MET 1 HE3 -0.89 -0.07 -0.34 -0.04 2.10 0.77 1ccwA1 GLU 2 H -0.07 0.07 0.12 -0.55 8.60 8.17 1ccwA1 GLU 2 HA -0.06 -0.01 0.51 -0.75 4.29 3.98 1ccwA1 GLU 2 HB2 -0.03 -0.04 0.12 -0.04 2.09 2.09 1ccwA1 GLU 2 HB3 -0.04 0.01 0.14 -0.04 1.99 2.06 1ccwA1 GLU 2 HG2 -0.03 0.05 -0.25 -0.04 2.34 2.07 1ccwA1 GLU 2 HG3 -0.03 -0.05 0.05 -0.04 2.34 2.26 1ccwA1 LYS 3 H -0.06 0.02 0.19 -0.55 8.42 8.02 1ccwA1 LYS 3 HA -0.15 0.30 0.51 -0.75 4.32 4.23 1ccwA1 LYS 3 HB2 -0.05 0.06 0.13 -0.04 1.87 1.97 1ccwA1 LYS 3 HB3 -0.03 -0.10 0.19 -0.04 1.79 1.81 1ccwA1 LYS 3 HG2 -0.00 -0.07 -0.28 -0.04 1.46 1.07 1ccwA1 LYS 3 HG3 -0.01 0.05 -0.15 -0.04 1.46 1.31 1ccwA1 LYS 3 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.60 1ccwA1 LYS 3 HD3 0.00 -0.07 -0.07 -0.04 1.68 1.51 1ccwA1 LYS 3 HE2 0.03 -0.10 -0.13 -0.04 2.99 2.75 1ccwA1 LYS 3 HE3 -0.01 0.21 -0.14 -0.04 2.99 3.00 1ccwA1 LYS 4 H -0.07 0.30 0.29 -0.55 8.42 8.39 1ccwA1 LYS 4 HA 0.06 0.14 0.75 -0.75 4.32 4.52 1ccwA1 LYS 4 HB2 0.26 -0.01 -0.04 -0.04 1.87 2.03 1ccwA1 LYS 4 HB3 0.19 -0.03 0.01 -0.04 1.79 1.92 1ccwA1 LYS 4 HG2 -0.02 0.06 -0.51 -0.04 1.46 0.95 1ccwA1 LYS 4 HG3 0.09 0.01 -0.13 -0.04 1.46 1.39 1ccwA1 LYS 4 HD2 0.07 -0.02 0.01 -0.04 1.69 1.70 1ccwA1 LYS 4 HD3 0.04 0.05 0.02 -0.04 1.68 1.75 1ccwA1 LYS 4 HE2 0.00 -0.02 -0.21 -0.04 2.99 2.72 1ccwA1 LYS 4 HE3 0.03 0.07 -0.07 -0.04 2.99 2.99 1ccwA1 THR 5 H 0.09 0.21 0.23 -0.55 8.28 8.26 1ccwA1 THR 5 HA 0.11 0.28 0.94 -0.75 4.39 4.97 1ccwA1 THR 5 HB 0.04 0.03 0.12 -0.04 4.32 4.47 1ccwA1 THR 5 HG23 0.02 0.02 -0.16 -0.04 1.22 1.06 1ccwA1 ILE 6 H 0.04 0.63 0.33 -0.55 8.25 8.70 1ccwA1 ILE 6 HA -0.05 0.25 1.02 -0.75 4.18 4.65 1ccwA1 ILE 6 HB -0.21 0.02 -0.09 -0.04 1.89 1.56 1ccwA1 ILE 6 HG12 -0.10 0.05 -0.15 -0.04 1.49 1.25 1ccwA1 ILE 6 HG13 -0.14 -0.11 -0.35 -0.04 1.21 0.57 1ccwA1 ILE 6 HG23 -0.24 0.00 -0.29 -0.04 0.93 0.36 1ccwA1 ILE 6 HD13 -0.58 -0.01 -0.22 -0.04 0.88 0.03 1ccwA1 VAL 7 H -0.03 0.57 0.35 -0.55 8.24 8.58 1ccwA1 VAL 7 HA -0.02 0.30 1.01 -0.75 4.13 4.67 1ccwA1 VAL 7 HB 0.08 -0.06 0.20 -0.04 2.12 2.30 1ccwA1 VAL 7 HG13 0.04 0.02 -0.03 -0.04 0.97 0.95 1ccwA1 VAL 7 HG23 0.02 0.02 -0.12 -0.04 0.95 0.83 1ccwA1 LEU 8 H -0.04 0.66 0.31 -0.55 8.37 8.76 1ccwA1 LEU 8 HA 0.01 0.32 0.96 -0.75 4.35 4.89 1ccwA1 LEU 8 HB2 -0.15 0.03 -0.21 -0.04 1.64 1.27 1ccwA1 LEU 8 HB3 -0.06 -0.05 -0.05 -0.04 1.64 1.43 1ccwA1 LEU 8 HG -0.03 -0.04 -0.26 -0.04 1.64 1.27 1ccwA1 LEU 8 HD13 -0.12 0.03 -0.06 -0.04 0.93 0.73 1ccwA1 LEU 8 HD23 -0.05 -0.00 -0.16 -0.04 0.89 0.63 1ccwA1 GLY 9 H 0.19 0.52 0.33 -0.55 8.43 8.93 1ccwA1 GLY 9 HA2 -0.04 -0.03 0.41 -0.51 4.01 3.84 1ccwA1 GLY 9 HA3 -0.19 0.13 0.35 -0.51 4.01 3.79 1ccwA1 VAL 10 H 0.01 0.74 0.16 -0.55 8.24 8.60 1ccwA1 VAL 10 HA 0.11 0.28 0.99 -0.75 4.13 4.75 1ccwA1 VAL 10 HB -0.00 -0.04 0.09 -0.04 2.12 2.13 1ccwA1 VAL 10 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 1ccwA1 VAL 10 HG23 0.02 0.05 -0.17 -0.04 0.95 0.81 1ccwA1 ILE 11 H 0.09 0.37 0.28 -0.55 8.25 8.44 1ccwA1 ILE 11 HA 0.28 0.40 0.47 -0.75 4.18 4.58 1ccwA1 ILE 11 HB 0.09 0.01 -0.03 -0.04 1.89 1.92 1ccwA1 ILE 11 HG12 0.12 -0.07 -0.05 -0.04 1.49 1.46 1ccwA1 ILE 11 HG13 0.27 0.15 0.04 -0.04 1.21 1.63 1ccwA1 ILE 11 HG23 0.07 -0.01 -0.09 -0.04 0.93 0.86 1ccwA1 ILE 11 HD13 -0.07 0.00 -0.14 -0.04 0.88 0.64 1ccwA1 GLY 12 H 0.13 0.55 0.09 -0.55 8.43 8.65 1ccwA1 GLY 12 HA2 0.10 0.07 0.23 -0.51 4.01 3.90 1ccwA1 GLY 12 HA3 0.12 -0.04 0.31 -0.51 4.01 3.89 1ccwA1 SER 13 H 0.23 0.11 0.12 -0.55 8.46 8.36 1ccwA1 SER 13 HA 0.03 0.27 0.72 -0.75 4.49 4.76 1ccwA1 SER 13 HB2 0.37 -0.04 0.09 -0.04 3.95 4.32 1ccwA1 SER 13 HB3 0.14 0.04 0.18 -0.04 3.93 4.25 1ccwA1 ASP 14 H -0.35 0.29 -0.58 -0.55 8.40 7.21 1ccwA1 ASP 14 HA -0.46 0.04 0.62 -0.75 4.63 4.08 1ccwA1 ASP 14 HB2 -1.79 0.00 0.10 -0.04 2.71 0.98 1ccwA1 ASP 14 HB3 -0.39 0.17 0.05 -0.04 2.70 2.48 1ccwA1 CYS 15 H -0.06 0.15 0.19 -0.55 8.50 8.23 1ccwA1 CYS 15 HA -0.05 0.22 0.74 -0.75 4.58 4.73 1ccwA1 CYS 15 HB2 -0.06 0.03 0.11 -0.04 2.97 3.01 1ccwA1 CYS 15 HB3 -0.05 0.10 -0.00 -0.04 2.97 2.98 1ccwA1 HIS 16 H 0.13 -0.04 -0.09 -0.55 8.41 7.87 1ccwA1 HIS 16 HA -0.01 0.07 0.36 -0.75 4.63 4.30 1ccwA1 HIS 16 HB2 -0.02 -0.07 0.11 -0.04 3.26 3.24 1ccwA1 HIS 16 HB3 -0.00 -0.05 -0.01 -0.04 3.20 3.10 1ccwA1 HIS 16 HD2 0.02 0.02 0.01 -0.04 6.97 6.97 1ccwA1 HIS 16 HE1 0.13 0.08 0.02 -0.04 7.75 7.93 1ccwA1 ALA 17 H 0.03 0.05 0.27 -0.55 8.40 8.20 1ccwA1 ALA 17 HA 0.02 0.18 0.73 -0.75 4.34 4.51 1ccwA1 ALA 17 HB3 -0.01 0.07 0.03 -0.04 1.41 1.47 1ccwA1 VAL 18 H 0.04 0.05 0.14 -0.55 8.24 7.92 1ccwA1 VAL 18 HA 0.01 0.18 0.35 -0.75 4.13 3.92 1ccwA1 VAL 18 HB 0.03 -0.04 0.13 -0.04 2.12 2.20 1ccwA1 VAL 18 HG13 0.00 0.03 -0.05 -0.04 0.97 0.92 1ccwA1 VAL 18 HG23 0.01 0.02 0.06 -0.04 0.95 1.00 1ccwA1 GLY 19 H 0.03 0.05 -0.11 -0.55 8.43 7.86 1ccwA1 GLY 19 HA2 0.02 0.12 0.39 -0.51 4.01 4.02 1ccwA1 GLY 19 HA3 0.01 0.06 0.23 -0.51 4.01 3.80 1ccwA1 ASN 20 H 0.02 0.04 -0.51 -0.55 8.53 7.53 1ccwA1 ASN 20 HA 0.01 0.06 0.31 -0.75 4.76 4.39 1ccwA1 ASN 20 HB2 0.01 -0.01 -0.06 -0.04 2.88 2.78 1ccwA1 ASN 20 HB3 0.01 0.16 0.05 -0.04 2.79 2.97 1ccwA1 ASN 20 HD21 -0.02 0.00 -0.17 -0.04 7.03 6.80 1ccwA1 ASN 20 HD22 -0.00 -0.01 -0.21 -0.04 7.74 7.48 1ccwA1 LYS 21 H 0.02 0.40 -0.17 -0.55 8.42 8.11 1ccwA1 LYS 21 HA 0.03 0.06 0.48 -0.75 4.32 4.13 1ccwA1 LYS 21 HB2 0.00 0.09 0.18 -0.04 1.87 2.10 1ccwA1 LYS 21 HB3 0.00 0.01 0.03 -0.04 1.79 1.78 1ccwA1 LYS 21 HG2 0.00 0.07 0.05 -0.04 1.46 1.54 1ccwA1 LYS 21 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 1ccwA1 LYS 21 HD2 0.01 0.02 0.02 -0.04 1.69 1.71 1ccwA1 LYS 21 HD3 0.01 -0.10 -0.13 -0.04 1.68 1.42 1ccwA1 LYS 21 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1ccwA1 LYS 21 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 1ccwA1 ILE 22 H 0.03 0.40 -0.14 -0.55 8.25 7.98 1ccwA1 ILE 22 HA 0.05 0.06 0.43 -0.75 4.18 3.97 1ccwA1 ILE 22 HB 0.03 0.05 0.16 -0.04 1.89 2.08 1ccwA1 ILE 22 HG12 0.00 0.17 0.03 -0.04 1.49 1.64 1ccwA1 ILE 22 HG13 -0.00 -0.03 -0.01 -0.04 1.21 1.12 1ccwA1 ILE 22 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.84 1ccwA1 ILE 22 HD13 -0.05 -0.01 -0.04 -0.04 0.88 0.74 1ccwA1 LEU 23 H 0.06 0.70 -0.06 -0.55 8.37 8.52 1ccwA1 LEU 23 HA 0.20 -0.01 0.45 -0.75 4.35 4.24 1ccwA1 LEU 23 HB2 0.02 0.05 0.08 -0.04 1.64 1.76 1ccwA1 LEU 23 HB3 0.00 -0.00 -0.09 -0.04 1.64 1.51 1ccwA1 LEU 23 HG 0.05 0.04 -0.00 -0.04 1.64 1.69 1ccwA1 LEU 23 HD13 -0.01 -0.03 -0.20 -0.04 0.93 0.64 1ccwA1 LEU 23 HD23 0.13 -0.01 -0.06 -0.04 0.89 0.91 1ccwA1 ASP 24 H 0.07 0.54 -0.23 -0.55 8.40 8.23 1ccwA1 ASP 24 HA 0.07 0.01 0.38 -0.75 4.63 4.33 1ccwA1 ASP 24 HB2 0.03 0.02 0.10 -0.04 2.71 2.82 1ccwA1 ASP 24 HB3 0.07 0.09 0.17 -0.04 2.70 2.98 1ccwA1 HIS 25 H 0.18 0.55 -0.12 -0.55 8.41 8.48 1ccwA1 HIS 25 HA 0.05 0.03 0.38 -0.75 4.63 4.33 1ccwA1 HIS 25 HB2 0.03 0.01 0.13 -0.04 3.26 3.39 1ccwA1 HIS 25 HB3 0.04 0.08 0.21 -0.04 3.20 3.49 1ccwA1 HIS 25 HD2 0.02 -0.02 -0.12 -0.04 6.97 6.80 1ccwA1 HIS 25 HE1 0.01 0.00 -0.01 -0.04 7.75 7.71 1ccwA1 ALA 26 H 0.18 0.57 -0.19 -0.55 8.40 8.41 1ccwA1 ALA 26 HA -0.04 0.04 0.41 -0.75 4.34 3.99 1ccwA1 ALA 26 HB3 0.07 -0.02 0.06 -0.04 1.41 1.47 1ccwA1 PHE 27 H 0.33 0.67 -0.04 -0.55 8.34 8.75 1ccwA1 PHE 27 HA 0.13 0.03 0.35 -0.75 4.62 4.38 1ccwA1 PHE 27 HB2 -0.01 0.11 0.06 -0.04 3.15 3.26 1ccwA1 PHE 27 HB3 -0.02 -0.01 -0.09 -0.04 3.06 2.90 1ccwA1 PHE 27 HD2 -0.44 0.11 -0.04 -0.04 7.28 6.86 1ccwA1 PHE 27 HE2 -0.22 -0.02 -0.14 -0.04 7.38 6.97 1ccwA1 PHE 27 HZ -0.08 -0.10 -0.30 -0.04 7.32 6.80 1ccwA1 THR 28 H 0.14 0.58 -0.19 -0.55 8.28 8.26 1ccwA1 THR 28 HA 0.13 0.30 0.57 -0.75 4.39 4.63 1ccwA1 THR 28 HB 0.01 0.04 0.16 -0.04 4.32 4.49 1ccwA1 THR 28 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.13 1ccwA1 ASN 29 H -0.07 0.56 -0.10 -0.55 8.53 8.37 1ccwA1 ASN 29 HA -0.07 0.02 0.52 -0.75 4.76 4.47 1ccwA1 ASN 29 HB2 -0.16 0.13 0.22 -0.04 2.88 3.04 1ccwA1 ASN 29 HB3 -0.11 -0.07 0.02 -0.04 2.79 2.60 1ccwA1 ASN 29 HD21 -0.24 -0.09 0.02 -0.04 7.03 6.68 1ccwA1 ASN 29 HD22 -0.14 0.01 -0.02 -0.04 7.74 7.54 1ccwA1 ALA 30 H 0.02 0.27 -0.41 -0.55 8.40 7.75 1ccwA1 ALA 30 HA -0.04 0.06 0.60 -0.75 4.34 4.21 1ccwA1 ALA 30 HB3 0.06 -0.02 0.07 -0.04 1.41 1.48 1ccwA1 GLY 31 H 0.01 0.41 -0.42 -0.55 8.43 7.88 1ccwA1 GLY 31 HA2 -0.07 -0.00 0.23 -0.51 4.01 3.66 1ccwA1 GLY 31 HA3 -0.17 0.22 0.63 -0.51 4.01 4.18 1ccwA1 PHE 32 H 0.20 0.35 0.03 -0.55 8.34 8.36 1ccwA1 PHE 32 HA 0.04 0.16 0.86 -0.75 4.62 4.93 1ccwA1 PHE 32 HB2 0.16 -0.02 -0.17 -0.04 3.15 3.08 1ccwA1 PHE 32 HB3 0.09 -0.04 -0.20 -0.04 3.06 2.86 1ccwA1 PHE 32 HD2 0.08 0.08 -0.14 -0.04 7.28 7.26 1ccwA1 PHE 32 HE2 0.02 -0.02 -0.14 -0.04 7.38 7.19 1ccwA1 PHE 32 HZ 0.08 -0.04 -0.20 -0.04 7.32 7.12 1ccwA1 ASN 33 H 0.16 0.63 0.29 -0.55 8.53 9.06 1ccwA1 ASN 33 HA 0.07 0.09 0.70 -0.75 4.76 4.87 1ccwA1 ASN 33 HB2 0.04 0.05 0.04 -0.04 2.88 2.97 1ccwA1 ASN 33 HB3 0.07 -0.05 0.14 -0.04 2.79 2.90 1ccwA1 ASN 33 HD21 0.02 0.00 -0.09 -0.04 7.03 6.91 1ccwA1 ASN 33 HD22 0.03 0.02 -0.05 -0.04 7.74 7.70 1ccwA1 VAL 34 H 0.07 0.22 0.06 -0.55 8.24 8.04 1ccwA1 VAL 34 HA 0.02 0.15 0.66 -0.75 4.13 4.21 1ccwA1 VAL 34 HB 0.05 0.00 0.11 -0.04 2.12 2.24 1ccwA1 VAL 34 HG13 -0.03 -0.04 -0.26 -0.04 0.97 0.60 1ccwA1 VAL 34 HG23 0.11 0.06 -0.22 -0.04 0.95 0.86 1ccwA1 VAL 35 H -0.01 0.87 0.33 -0.55 8.24 8.89 1ccwA1 VAL 35 HA -0.01 0.11 0.78 -0.75 4.13 4.26 1ccwA1 VAL 35 HB -0.01 -0.03 0.23 -0.04 2.12 2.27 1ccwA1 VAL 35 HG13 -0.02 -0.00 -0.10 -0.04 0.97 0.81 1ccwA1 VAL 35 HG23 0.01 0.04 -0.12 -0.04 0.95 0.83 1ccwA1 ASN 36 H -0.02 0.27 0.05 -0.55 8.53 8.28 1ccwA1 ASN 36 HA -0.05 0.20 0.73 -0.75 4.76 4.88 1ccwA1 ASN 36 HB2 -0.01 0.02 -0.04 -0.04 2.88 2.80 1ccwA1 ASN 36 HB3 -0.02 0.04 0.16 -0.04 2.79 2.93 1ccwA1 ASN 36 HD21 -0.00 -0.08 -0.15 -0.04 7.03 6.75 1ccwA1 ASN 36 HD22 0.00 0.04 -0.04 -0.04 7.74 7.70 1ccwA1 ILE 37 H -0.12 0.64 0.40 -0.55 8.25 8.62 1ccwA1 ILE 37 HA -0.10 0.15 0.65 -0.75 4.18 4.13 1ccwA1 ILE 37 HB -0.22 -0.02 0.09 -0.04 1.89 1.71 1ccwA1 ILE 37 HG12 -0.39 0.10 -0.09 -0.04 1.49 1.07 1ccwA1 ILE 37 HG13 -0.43 0.08 -0.17 -0.04 1.21 0.65 1ccwA1 ILE 37 HG23 -0.14 0.04 -0.08 -0.04 0.93 0.70 1ccwA1 ILE 37 HD13 -1.19 -0.02 -0.29 -0.04 0.88 -0.65 1ccwA1 GLY 38 H -0.08 0.04 -0.10 -0.55 8.43 7.73 1ccwA1 GLY 38 HA2 -0.04 -0.06 0.24 -0.51 4.01 3.63 1ccwA1 GLY 38 HA3 -0.06 0.12 0.29 -0.51 4.01 3.85 1ccwA1 VAL 39 H -0.04 0.09 0.14 -0.55 8.24 7.88 1ccwA1 VAL 39 HA -0.03 0.00 0.49 -0.75 4.13 3.84 1ccwA1 VAL 39 HB -0.04 0.10 0.15 -0.04 2.12 2.29 1ccwA1 VAL 39 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.75 1ccwA1 VAL 39 HG23 -0.03 0.02 -0.08 -0.04 0.95 0.82 1ccwA1 LEU 40 H -0.05 0.34 0.15 -0.55 8.37 8.26 1ccwA1 LEU 40 HA -0.04 0.11 0.22 -0.75 4.35 3.89 1ccwA1 LEU 40 HB2 -0.03 0.13 -0.22 -0.04 1.64 1.49 1ccwA1 LEU 40 HB3 -0.01 -0.02 0.15 -0.04 1.64 1.72 1ccwA1 LEU 40 HG -0.04 -0.05 -0.24 -0.04 1.64 1.27 1ccwA1 LEU 40 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.76 1ccwA1 LEU 40 HD23 -0.03 -0.04 -0.37 -0.04 0.89 0.40 1ccwA1 SER 41 H -0.00 0.40 -0.05 -0.55 8.46 8.26 1ccwA1 SER 41 HA -0.04 0.21 0.71 -0.75 4.49 4.61 1ccwA1 SER 41 HB2 -0.17 -0.06 -0.05 -0.04 3.95 3.64 1ccwA1 SER 41 HB3 -0.37 -0.05 -0.14 -0.04 3.93 3.33 1ccwA1 PRO 42 HA 0.13 0.07 0.73 -0.51 4.44 4.86 1ccwA1 PRO 42 HB2 0.07 -0.10 0.08 -0.04 2.28 2.28 1ccwA1 PRO 42 HB3 0.06 0.09 0.13 -0.04 2.02 2.26 1ccwA1 PRO 42 HG2 0.03 -0.08 0.07 -0.04 2.03 2.01 1ccwA1 PRO 42 HG3 0.03 0.12 0.09 -0.04 2.03 2.23 1ccwA1 PRO 42 HD2 -0.02 0.10 0.27 -0.04 3.68 4.00 1ccwA1 PRO 42 HD3 0.01 0.38 0.27 -0.04 3.65 4.27 1ccwA1 GLN 43 H 0.13 0.22 0.17 -0.55 8.47 8.44 1ccwA1 GLN 43 HA 0.27 0.08 0.30 -0.75 4.36 4.26 1ccwA1 GLN 43 HB2 0.07 -0.02 0.11 -0.04 2.15 2.27 1ccwA1 GLN 43 HB3 0.07 0.04 -0.03 -0.04 2.02 2.05 1ccwA1 GLN 43 HG2 0.02 -0.02 0.04 -0.04 2.40 2.40 1ccwA1 GLN 43 HG3 0.08 -0.02 0.13 -0.04 2.39 2.54 1ccwA1 GLN 43 HE21 0.04 0.50 -0.26 -0.04 6.97 7.21 1ccwA1 GLN 43 HE22 0.06 0.38 0.10 -0.04 7.69 8.19 1ccwA1 GLU 44 H 0.09 0.09 -0.24 -0.55 8.60 7.99 1ccwA1 GLU 44 HA 0.07 0.08 0.30 -0.75 4.29 3.99 1ccwA1 GLU 44 HB2 0.04 -0.01 0.02 -0.04 2.09 2.10 1ccwA1 GLU 44 HB3 0.03 0.06 -0.02 -0.04 1.99 2.02 1ccwA1 GLU 44 HG2 0.03 0.06 0.01 -0.04 2.34 2.40 1ccwA1 GLU 44 HG3 0.04 0.05 0.02 -0.04 2.34 2.40 1ccwA1 LEU 45 H 0.07 0.36 -0.34 -0.55 8.37 7.91 1ccwA1 LEU 45 HA -0.01 0.07 0.51 -0.75 4.35 4.16 1ccwA1 LEU 45 HB2 -0.17 0.09 -0.02 -0.04 1.64 1.49 1ccwA1 LEU 45 HB3 -0.13 0.03 0.01 -0.04 1.64 1.51 1ccwA1 LEU 45 HG -0.01 -0.05 0.07 -0.04 1.64 1.60 1ccwA1 LEU 45 HD13 -0.06 0.02 0.05 -0.04 0.93 0.90 1ccwA1 LEU 45 HD23 -0.01 -0.03 -0.11 -0.04 0.89 0.70 1ccwA1 PHE 46 H 0.23 0.32 -0.22 -0.55 8.34 8.11 1ccwA1 PHE 46 HA -0.00 0.05 0.41 -0.75 4.62 4.32 1ccwA1 PHE 46 HB2 0.02 0.15 0.06 -0.04 3.15 3.34 1ccwA1 PHE 46 HB3 0.01 -0.01 -0.10 -0.04 3.06 2.91 1ccwA1 PHE 46 HD2 0.01 0.04 -0.22 -0.04 7.28 7.07 1ccwA1 PHE 46 HE2 0.01 0.07 -0.22 -0.04 7.38 7.20 1ccwA1 PHE 46 HZ 0.01 -0.11 -0.52 -0.04 7.32 6.66 1ccwA1 ILE 47 H 0.15 0.40 -0.18 -0.55 8.25 8.08 1ccwA1 ILE 47 HA 0.07 0.06 0.36 -0.75 4.18 3.91 1ccwA1 ILE 47 HB 0.06 0.04 0.09 -0.04 1.89 2.03 1ccwA1 ILE 47 HG12 0.03 0.02 -0.11 -0.04 1.49 1.39 1ccwA1 ILE 47 HG13 0.08 -0.05 -0.08 -0.04 1.21 1.12 1ccwA1 ILE 47 HG23 0.02 0.02 -0.14 -0.04 0.93 0.80 1ccwA1 ILE 47 HD13 0.03 0.01 -0.21 -0.04 0.88 0.67 1ccwA1 LYS 48 H 0.04 0.61 -0.03 -0.55 8.42 8.49 1ccwA1 LYS 48 HA 0.01 0.05 0.49 -0.75 4.32 4.12 1ccwA1 LYS 48 HB2 0.01 -0.01 0.12 -0.04 1.87 1.95 1ccwA1 LYS 48 HB3 -0.00 0.04 0.15 -0.04 1.79 1.94 1ccwA1 LYS 48 HG2 -0.01 0.02 -0.29 -0.04 1.46 1.14 1ccwA1 LYS 48 HG3 0.00 -0.02 0.02 -0.04 1.46 1.42 1ccwA1 LYS 48 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1ccwA1 LYS 48 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.60 1ccwA1 LYS 48 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 1ccwA1 LYS 48 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1ccwA1 ALA 49 H -0.00 0.46 -0.29 -0.55 8.40 8.03 1ccwA1 ALA 49 HA -0.01 0.02 0.40 -0.75 4.34 4.00 1ccwA1 ALA 49 HB3 -0.03 0.02 0.06 -0.04 1.41 1.42 1ccwA1 ALA 50 H 0.03 0.42 -0.23 -0.55 8.40 8.07 1ccwA1 ALA 50 HA 0.02 -0.03 0.33 -0.75 4.34 3.90 1ccwA1 ALA 50 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1ccwA1 ILE 51 H 0.02 0.53 -0.22 -0.55 8.25 8.03 1ccwA1 ILE 51 HA 0.01 0.08 0.48 -0.75 4.18 4.00 1ccwA1 ILE 51 HB 0.01 0.07 0.18 -0.04 1.89 2.11 1ccwA1 ILE 51 HG12 0.01 0.05 -0.00 -0.04 1.49 1.51 1ccwA1 ILE 51 HG13 0.01 0.02 0.03 -0.04 1.21 1.23 1ccwA1 ILE 51 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.77 1ccwA1 ILE 51 HD13 0.01 -0.03 -0.03 -0.04 0.88 0.79 1ccwA1 GLU 52 H 0.00 0.53 -0.06 -0.55 8.60 8.53 1ccwA1 GLU 52 HA 0.00 0.01 0.33 -0.75 4.29 3.88 1ccwA1 GLU 52 HB2 -0.00 0.04 0.10 -0.04 2.09 2.19 1ccwA1 GLU 52 HB3 -0.00 -0.07 0.06 -0.04 1.99 1.93 1ccwA1 GLU 52 HG2 0.00 -0.07 0.05 -0.04 2.34 2.28 1ccwA1 GLU 52 HG3 0.00 0.29 0.18 -0.04 2.34 2.77 1ccwA1 THR 53 H 0.01 0.28 -0.51 -0.55 8.28 7.51 1ccwA1 THR 53 HA 0.01 0.19 0.86 -0.75 4.39 4.69 1ccwA1 THR 53 HB 0.01 -0.05 0.05 -0.04 4.32 4.28 1ccwA1 THR 53 HG23 0.00 -0.02 -0.13 -0.04 1.22 1.03 1ccwA1 LYS 54 H 0.01 0.32 -0.23 -0.55 8.42 7.97 1ccwA1 LYS 54 HA 0.01 0.07 0.36 -0.75 4.32 4.00 1ccwA1 LYS 54 HB2 0.01 0.05 -0.47 -0.04 1.87 1.42 1ccwA1 LYS 54 HB3 0.01 -0.05 0.23 -0.04 1.79 1.94 1ccwA1 LYS 54 HG2 0.01 -0.07 -0.01 -0.04 1.46 1.35 1ccwA1 LYS 54 HG3 0.01 0.01 0.05 -0.04 1.46 1.49 1ccwA1 LYS 54 HD2 0.01 0.18 0.03 -0.04 1.69 1.86 1ccwA1 LYS 54 HD3 0.01 -0.00 -0.21 -0.04 1.68 1.44 1ccwA1 LYS 54 HE2 0.01 -0.05 -0.00 -0.04 2.99 2.91 1ccwA1 LYS 54 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1ccwA1 ALA 55 H 0.01 0.30 0.01 -0.55 8.40 8.17 1ccwA1 ALA 55 HA 0.02 0.03 0.26 -0.75 4.34 3.90 1ccwA1 ALA 55 HB3 0.00 -0.02 -0.04 -0.04 1.41 1.31 1ccwA1 ASP 56 H 0.02 0.50 0.41 -0.55 8.40 8.78 1ccwA1 ASP 56 HA 0.01 0.12 0.64 -0.75 4.63 4.65 1ccwA1 ASP 56 HB2 0.06 0.07 0.17 -0.04 2.71 2.97 1ccwA1 ASP 56 HB3 0.04 -0.01 0.11 -0.04 2.70 2.81 1ccwA1 ALA 57 H -0.03 0.26 0.21 -0.55 8.40 8.29 1ccwA1 ALA 57 HA -0.09 0.24 0.74 -0.75 4.34 4.48 1ccwA1 ALA 57 HB3 -0.25 0.00 -0.12 -0.04 1.41 1.00 1ccwA1 ILE 58 H -0.08 0.73 0.28 -0.55 8.25 8.63 1ccwA1 ILE 58 HA -0.00 0.13 0.94 -0.75 4.18 4.49 1ccwA1 ILE 58 HB 0.00 0.01 0.15 -0.04 1.89 2.01 1ccwA1 ILE 58 HG12 0.07 0.01 -0.04 -0.04 1.49 1.49 1ccwA1 ILE 58 HG13 0.01 0.04 -0.29 -0.04 1.21 0.92 1ccwA1 ILE 58 HG23 0.10 -0.03 -0.25 -0.04 0.93 0.71 1ccwA1 ILE 58 HD13 0.05 -0.02 -0.16 -0.04 0.88 0.71 1ccwA1 LEU 59 H -0.03 0.94 0.26 -0.55 8.37 9.00 1ccwA1 LEU 59 HA 0.03 0.13 0.90 -0.75 4.35 4.66 1ccwA1 LEU 59 HB2 -0.21 0.08 0.11 -0.04 1.64 1.58 1ccwA1 LEU 59 HB3 -0.12 -0.08 -0.08 -0.04 1.64 1.32 1ccwA1 LEU 59 HG 0.01 -0.02 -0.11 -0.04 1.64 1.48 1ccwA1 LEU 59 HD13 -0.39 0.02 -0.37 -0.04 0.93 0.14 1ccwA1 LEU 59 HD23 -0.64 -0.00 -0.16 -0.04 0.89 0.04 1ccwA1 VAL 60 H 0.06 0.75 0.25 -0.55 8.24 8.75 1ccwA1 VAL 60 HA 0.01 0.10 0.76 -0.75 4.13 4.25 1ccwA1 VAL 60 HB -0.04 0.01 0.21 -0.04 2.12 2.26 1ccwA1 VAL 60 HG13 -0.17 -0.02 -0.18 -0.04 0.97 0.55 1ccwA1 VAL 60 HG23 -0.29 0.03 -0.10 -0.04 0.95 0.55 1ccwA1 SER 61 H 0.10 0.67 0.35 -0.55 8.46 9.04 1ccwA1 SER 61 HA 0.00 0.25 0.98 -0.75 4.49 4.97 1ccwA1 SER 61 HB2 0.01 0.03 -0.06 -0.04 3.95 3.90 1ccwA1 SER 61 HB3 0.04 0.03 0.10 -0.04 3.93 4.06 1ccwA1 SER 62 H -0.01 0.78 0.27 -0.55 8.46 8.95 1ccwA1 SER 62 HA 0.03 0.04 0.75 -0.75 4.49 4.55 1ccwA1 SER 62 HB2 0.04 0.11 -0.17 -0.04 3.95 3.89 1ccwA1 SER 62 HB3 0.02 0.04 0.01 -0.04 3.93 3.95 1ccwA1 LEU 63 H -0.00 0.10 0.12 -0.55 8.37 8.05 1ccwA1 LEU 63 HA -0.06 0.05 0.92 -0.75 4.35 4.51 1ccwA1 LEU 63 HB2 -0.28 -0.04 0.09 -0.04 1.64 1.38 1ccwA1 LEU 63 HB3 -0.39 0.08 0.03 -0.04 1.64 1.32 1ccwA1 LEU 63 HG -0.04 -0.11 -0.32 -0.04 1.64 1.13 1ccwA1 LEU 63 HD13 0.00 0.01 -0.10 -0.04 0.93 0.80 1ccwA1 LEU 63 HD23 -0.07 0.01 -0.04 -0.04 0.89 0.75 1ccwA1 TYR 64 H 0.31 -0.00 0.11 -0.55 8.29 8.16 1ccwA1 TYR 64 HA -0.05 0.20 0.30 -0.75 4.56 4.26 1ccwA1 TYR 64 HB2 0.15 0.13 0.16 -0.04 3.06 3.46 1ccwA1 TYR 64 HB3 0.23 -0.11 0.15 -0.04 2.98 3.21 1ccwA1 TYR 64 HD2 0.07 -0.02 -0.03 -0.04 7.15 7.12 1ccwA1 TYR 64 HE2 0.06 0.10 -0.21 -0.04 6.85 6.76 1ccwA1 GLY 65 H 0.19 0.04 -0.42 -0.55 8.43 7.70 1ccwA1 GLY 65 HA2 0.02 0.28 0.00 -0.51 4.01 3.80 1ccwA1 GLY 65 HA3 -0.06 0.23 0.61 -0.51 4.01 4.28 1ccwA1 GLN 66 H -0.52 0.09 -0.26 -0.55 8.47 7.24 1ccwA1 GLN 66 HA -0.07 0.18 0.52 -0.75 4.36 4.24 1ccwA1 GLN 66 HB2 -0.50 -0.03 0.04 -0.04 2.15 1.62 1ccwA1 GLN 66 HB3 -0.09 0.01 0.16 -0.04 2.02 2.06 1ccwA1 GLN 66 HG2 -0.20 0.06 -0.08 -0.04 2.40 2.14 1ccwA1 GLN 66 HG3 -0.59 0.01 -0.12 -0.04 2.39 1.65 1ccwA1 GLN 66 HE21 -0.03 0.06 -0.00 -0.04 6.97 6.96 1ccwA1 GLN 66 HE22 -0.15 -0.10 -0.00 -0.04 7.69 7.39 1ccwA1 GLY 67 H 0.13 0.26 -0.71 -0.55 8.43 7.56 1ccwA1 GLY 67 HA2 0.19 -0.02 0.26 -0.51 4.01 3.93 1ccwA1 GLY 67 HA3 0.20 0.21 0.26 -0.51 4.01 4.16 1ccwA1 GLU 68 H 0.14 0.17 -0.13 -0.55 8.60 8.24 1ccwA1 GLU 68 HA -0.13 0.10 0.31 -0.75 4.29 3.82 1ccwA1 GLU 68 HB2 0.04 -0.04 0.12 -0.04 2.09 2.17 1ccwA1 GLU 68 HB3 -0.04 0.06 -0.08 -0.04 1.99 1.89 1ccwA1 GLU 68 HG2 -0.23 0.04 0.01 -0.04 2.34 2.12 1ccwA1 GLU 68 HG3 0.17 -0.01 0.03 -0.04 2.34 2.48 1ccwA1 ILE 69 H 0.03 0.09 -0.22 -0.55 8.25 7.59 1ccwA1 ILE 69 HA -0.00 0.12 0.61 -0.75 4.18 4.16 1ccwA1 ILE 69 HB 0.03 0.04 0.14 -0.04 1.89 2.05 1ccwA1 ILE 69 HG12 -0.00 0.05 0.01 -0.04 1.49 1.51 1ccwA1 ILE 69 HG13 -0.00 -0.10 0.01 -0.04 1.21 1.08 1ccwA1 ILE 69 HG23 0.03 0.01 -0.11 -0.04 0.93 0.82 1ccwA1 ILE 69 HD13 -0.01 0.00 0.01 -0.04 0.88 0.85 1ccwA1 ASP 70 H 0.09 0.39 -0.08 -0.55 8.40 8.26 1ccwA1 ASP 70 HA 0.08 0.05 0.11 -0.75 4.63 4.11 1ccwA1 ASP 70 HB2 0.16 -0.02 -0.02 -0.04 2.71 2.78 1ccwA1 ASP 70 HB3 0.12 -0.05 -0.09 -0.04 2.70 2.64 1ccwA1 CYS 71 H 0.08 0.53 -0.28 -0.55 8.50 8.29 1ccwA1 CYS 71 HA 0.13 0.03 0.40 -0.75 4.58 4.38 1ccwA1 CYS 71 HB2 0.12 0.19 0.03 -0.04 2.97 3.28 1ccwA1 CYS 71 HB3 0.17 -0.05 -0.03 -0.04 2.97 3.02 1ccwA1 LYS 72 H 0.02 0.26 -0.30 -0.55 8.42 7.85 1ccwA1 LYS 72 HA 0.01 -0.01 0.50 -0.75 4.32 4.07 1ccwA1 LYS 72 HB2 -0.05 0.13 0.18 -0.04 1.87 2.09 1ccwA1 LYS 72 HB3 -0.01 0.10 0.14 -0.04 1.79 1.99 1ccwA1 LYS 72 HG2 -0.02 -0.02 -0.09 -0.04 1.46 1.28 1ccwA1 LYS 72 HG3 -0.04 -0.02 0.08 -0.04 1.46 1.44 1ccwA1 LYS 72 HD2 -0.05 -0.00 0.03 -0.04 1.69 1.63 1ccwA1 LYS 72 HD3 -0.03 0.01 0.04 -0.04 1.68 1.67 1ccwA1 LYS 72 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1ccwA1 LYS 72 HE3 -0.03 0.01 0.00 -0.04 2.99 2.93 1ccwA1 GLY 73 H -0.01 0.20 0.27 -0.55 8.43 8.34 1ccwA1 GLY 73 HA2 -0.02 -0.02 0.39 -0.51 4.01 3.85 1ccwA1 GLY 73 HA3 -0.00 0.19 0.57 -0.51 4.01 4.26 1ccwA1 LEU 74 H -0.01 0.42 -0.11 -0.55 8.37 8.12 1ccwA1 LEU 74 HA -0.02 0.04 0.32 -0.75 4.35 3.94 1ccwA1 LEU 74 HB2 0.01 0.07 0.03 -0.04 1.64 1.72 1ccwA1 LEU 74 HB3 -0.14 0.05 0.07 -0.04 1.64 1.58 1ccwA1 LEU 74 HG -0.11 0.03 -0.30 -0.04 1.64 1.22 1ccwA1 LEU 74 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.83 1ccwA1 LEU 74 HD23 -0.10 0.00 -0.09 -0.04 0.89 0.66 1ccwA1 ARG 75 H -0.17 0.20 -0.03 -0.55 8.46 7.90 1ccwA1 ARG 75 HA -0.13 0.11 0.39 -0.75 4.34 3.95 1ccwA1 ARG 75 HB2 -0.23 0.14 0.15 -0.04 1.90 1.92 1ccwA1 ARG 75 HB3 -0.13 0.04 0.18 -0.04 1.80 1.85 1ccwA1 ARG 75 HG2 -0.08 0.06 0.03 -0.04 1.67 1.64 1ccwA1 ARG 75 HG3 -0.07 -0.07 -0.24 -0.04 1.67 1.25 1ccwA1 ARG 75 HD2 -0.05 -0.06 0.01 -0.04 3.22 3.08 1ccwA1 ARG 75 HD3 -0.08 -0.09 0.10 -0.04 3.22 3.10 1ccwA1 GLN 76 H -0.06 0.09 -0.27 -0.55 8.47 7.68 1ccwA1 GLN 76 HA -0.03 0.06 0.40 -0.75 4.36 4.03 1ccwA1 GLN 76 HB2 -0.03 0.02 0.08 -0.04 2.15 2.18 1ccwA1 GLN 76 HB3 -0.02 0.06 0.11 -0.04 2.02 2.12 1ccwA1 GLN 76 HG2 -0.01 0.03 -0.21 -0.04 2.40 2.16 1ccwA1 GLN 76 HG3 -0.02 -0.05 -0.03 -0.04 2.39 2.25 1ccwA1 GLN 76 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 1ccwA1 GLN 76 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.60 1ccwA1 LYS 77 H -0.02 0.46 -0.16 -0.55 8.42 8.14 1ccwA1 LYS 77 HA -0.00 0.01 0.43 -0.75 4.32 4.01 1ccwA1 LYS 77 HB2 -0.00 0.12 0.16 -0.04 1.87 2.10 1ccwA1 LYS 77 HB3 0.01 -0.04 -0.05 -0.04 1.79 1.67 1ccwA1 LYS 77 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 1ccwA1 LYS 77 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 1ccwA1 LYS 77 HD2 0.02 -0.01 -0.06 -0.04 1.69 1.60 1ccwA1 LYS 77 HD3 0.02 -0.08 -0.04 -0.04 1.68 1.54 1ccwA1 LYS 77 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1ccwA1 LYS 77 HE3 0.01 0.07 0.00 -0.04 2.99 3.02 1ccwA1 CYS 78 H -0.03 0.49 -0.30 -0.55 8.50 8.12 1ccwA1 CYS 78 HA -0.00 0.02 0.34 -0.75 4.58 4.18 1ccwA1 CYS 78 HB2 -0.04 0.12 0.13 -0.04 2.97 3.13 1ccwA1 CYS 78 HB3 -0.02 0.02 -0.09 -0.04 2.97 2.85 1ccwA1 ASP 79 H -0.03 0.58 -0.10 -0.55 8.40 8.30 1ccwA1 ASP 79 HA -0.01 -0.05 0.31 -0.75 4.63 4.12 1ccwA1 ASP 79 HB2 -0.02 0.12 0.19 -0.04 2.71 2.97 1ccwA1 ASP 79 HB3 -0.01 -0.03 0.01 -0.04 2.70 2.63 1ccwA1 GLU 80 H -0.01 0.61 -0.12 -0.55 8.60 8.53 1ccwA1 GLU 80 HA -0.00 0.01 0.31 -0.75 4.29 3.85 1ccwA1 GLU 80 HB2 -0.00 0.06 0.12 -0.04 2.09 2.22 1ccwA1 GLU 80 HB3 -0.00 -0.04 0.03 -0.04 1.99 1.94 1ccwA1 GLU 80 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.29 1ccwA1 GLU 80 HG3 -0.01 0.07 0.07 -0.04 2.34 2.43 1ccwA1 ALA 81 H -0.00 0.38 -0.48 -0.55 8.40 7.75 1ccwA1 ALA 81 HA 0.00 0.05 0.62 -0.75 4.34 4.26 1ccwA1 ALA 81 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45 1ccwA1 GLY 82 H -0.00 0.53 -0.43 -0.55 8.43 7.98 1ccwA1 GLY 82 HA2 -0.00 0.01 0.34 -0.51 4.01 3.84 1ccwA1 GLY 82 HA3 0.00 0.09 0.59 -0.51 4.01 4.18 1ccwA1 LEU 83 H -0.00 0.66 -0.05 -0.55 8.37 8.43 1ccwA1 LEU 83 HA 0.00 0.22 0.64 -0.75 4.35 4.46 1ccwA1 LEU 83 HB2 -0.00 -0.05 -0.02 -0.04 1.64 1.52 1ccwA1 LEU 83 HB3 -0.00 -0.04 0.07 -0.04 1.64 1.63 1ccwA1 LEU 83 HG 0.00 0.05 -0.24 -0.04 1.64 1.41 1ccwA1 LEU 83 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.82 1ccwA1 LEU 83 HD23 0.01 0.03 -0.15 -0.04 0.89 0.73 1ccwA1 GLU 84 H -0.00 0.17 -0.57 -0.55 8.60 7.65 1ccwA1 GLU 84 HA -0.01 -0.07 0.30 -0.75 4.29 3.75 1ccwA1 GLU 84 HB2 -0.00 0.06 0.06 -0.04 2.09 2.17 1ccwA1 GLU 84 HB3 -0.00 0.00 0.01 -0.04 1.99 1.96 1ccwA1 GLU 84 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 1ccwA1 GLU 84 HG3 -0.01 -0.09 0.06 -0.04 2.34 2.26 1ccwA1 GLY 85 H -0.01 0.06 0.17 -0.55 8.43 8.10 1ccwA1 GLY 85 HA2 -0.00 -0.03 0.34 -0.51 4.01 3.80 1ccwA1 GLY 85 HA3 0.00 0.07 0.39 -0.51 4.01 3.96 1ccwA1 ILE 86 H -0.01 0.48 -0.31 -0.55 8.25 7.86 1ccwA1 ILE 86 HA -0.00 0.10 0.32 -0.75 4.18 3.85 1ccwA1 ILE 86 HB -0.00 0.10 0.01 -0.04 1.89 1.95 1ccwA1 ILE 86 HG12 -0.02 0.04 -0.23 -0.04 1.49 1.24 1ccwA1 ILE 86 HG13 -0.01 0.11 -0.19 -0.04 1.21 1.08 1ccwA1 ILE 86 HG23 -0.02 -0.04 -0.16 -0.04 0.93 0.68 1ccwA1 ILE 86 HD13 -0.00 -0.04 -0.22 -0.04 0.88 0.58 1ccwA1 LEU 87 H -0.02 0.36 0.25 -0.55 8.37 8.42 1ccwA1 LEU 87 HA 0.05 0.09 0.62 -0.75 4.35 4.35 1ccwA1 LEU 87 HB2 -0.12 0.02 0.27 -0.04 1.64 1.76 1ccwA1 LEU 87 HB3 -0.08 -0.11 -0.01 -0.04 1.64 1.39 1ccwA1 LEU 87 HG 0.02 0.11 0.13 -0.04 1.64 1.86 1ccwA1 LEU 87 HD13 0.01 0.03 -0.05 -0.04 0.93 0.88 1ccwA1 LEU 87 HD23 0.14 -0.01 0.02 -0.04 0.89 1.00 1ccwA1 LEU 88 H 0.12 0.17 0.25 -0.55 8.37 8.37 1ccwA1 LEU 88 HA 0.07 0.25 0.96 -0.75 4.35 4.87 1ccwA1 LEU 88 HB2 -0.05 -0.00 0.26 -0.04 1.64 1.81 1ccwA1 LEU 88 HB3 -0.04 -0.03 0.00 -0.04 1.64 1.53 1ccwA1 LEU 88 HG -0.06 0.18 -0.27 -0.04 1.64 1.45 1ccwA1 LEU 88 HD13 -0.29 0.02 -0.09 -0.04 0.93 0.53 1ccwA1 LEU 88 HD23 -0.05 0.01 -0.08 -0.04 0.89 0.73 1ccwA1 TYR 89 H 0.23 0.66 0.36 -0.55 8.29 8.99 1ccwA1 TYR 89 HA 0.18 0.24 1.06 -0.75 4.56 5.28 1ccwA1 TYR 89 HB2 0.08 -0.01 0.09 -0.04 3.06 3.18 1ccwA1 TYR 89 HB3 0.25 -0.02 -0.06 -0.04 2.98 3.11 1ccwA1 TYR 89 HD2 0.12 -0.05 -0.38 -0.04 7.15 6.81 1ccwA1 TYR 89 HE2 0.13 0.07 -0.11 -0.04 6.85 6.90 1ccwA1 VAL 90 H 0.14 0.59 0.35 -0.55 8.24 8.78 1ccwA1 VAL 90 HA 0.00 0.40 0.88 -0.75 4.13 4.66 1ccwA1 VAL 90 HB -0.58 0.04 -0.09 -0.04 2.12 1.45 1ccwA1 VAL 90 HG13 -0.37 0.01 -0.01 -0.04 0.97 0.56 1ccwA1 VAL 90 HG23 -0.26 -0.01 -0.05 -0.04 0.95 0.58 1ccwA1 GLY 91 H -0.01 0.55 0.36 -0.55 8.43 8.79 1ccwA1 GLY 91 HA2 0.06 0.25 0.60 -0.51 4.01 4.41 1ccwA1 GLY 91 HA3 0.09 0.02 0.31 -0.51 4.01 3.92 1ccwA1 GLY 92 H -0.02 0.32 0.04 -0.55 8.43 8.23 1ccwA1 GLY 92 HA2 -0.04 -0.01 0.29 -0.51 4.01 3.73 1ccwA1 GLY 92 HA3 -0.03 0.05 0.74 -0.51 4.01 4.26 1ccwA1 ASN 93 H -0.03 0.54 0.22 -0.55 8.53 8.71 1ccwA1 ASN 93 HA -0.02 0.10 0.77 -0.75 4.76 4.86 1ccwA1 ASN 93 HB2 -0.04 0.18 0.35 -0.04 2.88 3.33 1ccwA1 ASN 93 HB3 -0.01 0.05 0.18 -0.04 2.79 2.97 1ccwA1 ASN 93 HD21 -0.04 -0.03 0.03 -0.04 7.03 6.95 1ccwA1 ASN 93 HD22 -0.03 0.04 0.07 -0.04 7.74 7.78 1ccwA1 ILE 94 H 0.00 0.19 -0.05 -0.55 8.25 7.84 1ccwA1 ILE 94 HA 0.01 0.02 -0.10 -0.75 4.18 3.36 1ccwA1 ILE 94 HB -0.41 -0.02 -0.05 -0.04 1.89 1.36 1ccwA1 ILE 94 HG12 -0.03 -0.02 -0.08 -0.04 1.49 1.32 1ccwA1 ILE 94 HG13 -0.43 0.00 -0.32 -0.04 1.21 0.42 1ccwA1 ILE 94 HG23 -0.15 0.02 -0.30 -0.04 0.93 0.46 1ccwA1 ILE 94 HD13 -0.85 0.03 -0.19 -0.04 0.88 -0.17 1ccwA1 VAL 95 H 0.07 0.13 -0.17 -0.55 8.24 7.71 1ccwA1 VAL 95 HA 0.12 0.10 0.84 -0.75 4.13 4.44 1ccwA1 VAL 95 HB 0.10 0.04 0.04 -0.04 2.12 2.25 1ccwA1 VAL 95 HG13 0.23 -0.02 -0.19 -0.04 0.97 0.94 1ccwA1 VAL 95 HG23 0.12 0.03 -0.23 -0.04 0.95 0.82 1ccwA1 VAL 96 H 0.05 0.11 0.14 -0.55 8.24 7.99 1ccwA1 VAL 96 HA 0.01 0.06 0.76 -0.75 4.13 4.20 1ccwA1 VAL 96 HB 0.01 -0.02 0.19 -0.04 2.12 2.26 1ccwA1 VAL 96 HG13 0.00 0.00 -0.10 -0.04 0.97 0.83 1ccwA1 VAL 96 HG23 -0.02 0.03 0.00 -0.04 0.95 0.92 1ccwA1 GLY 97 H 0.02 0.14 0.14 -0.55 8.43 8.19 1ccwA1 GLY 97 HA2 0.02 -0.03 0.33 -0.51 4.01 3.82 1ccwA1 GLY 97 HA3 0.03 0.16 0.37 -0.51 4.01 4.06 1ccwA1 LYS 98 H 0.03 0.09 0.13 -0.55 8.42 8.12 1ccwA1 LYS 98 HA 0.06 0.02 0.58 -0.75 4.32 4.22 1ccwA1 LYS 98 HB2 0.03 -0.01 0.14 -0.04 1.87 1.99 1ccwA1 LYS 98 HB3 0.04 0.01 0.14 -0.04 1.79 1.93 1ccwA1 LYS 98 HG2 0.06 0.02 -0.14 -0.04 1.46 1.36 1ccwA1 LYS 98 HG3 0.04 0.00 0.07 -0.04 1.46 1.53 1ccwA1 LYS 98 HD2 0.02 -0.00 0.03 -0.04 1.69 1.69 1ccwA1 LYS 98 HD3 0.03 -0.00 0.00 -0.04 1.68 1.67 1ccwA1 LYS 98 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.95 1ccwA1 LYS 98 HE3 0.03 0.01 0.00 -0.04 2.99 2.99 1ccwA1 GLN 99 H 0.12 0.20 0.20 -0.55 8.47 8.44 1ccwA1 GLN 99 HA 0.09 0.18 0.66 -0.75 4.36 4.53 1ccwA1 GLN 99 HB2 0.12 -0.04 -0.13 -0.04 2.15 2.06 1ccwA1 GLN 99 HB3 0.09 -0.05 0.03 -0.04 2.02 2.04 1ccwA1 GLN 99 HG2 0.06 0.10 -0.14 -0.04 2.40 2.38 1ccwA1 GLN 99 HG3 0.08 0.17 -0.70 -0.04 2.39 1.90 1ccwA1 GLN 99 HE21 0.05 -0.14 -0.01 -0.04 6.97 6.82 1ccwA1 GLN 99 HE22 0.05 0.59 -0.06 -0.04 7.69 8.22 1ccwA1 HIS 100 H 0.18 0.18 0.10 -0.55 8.41 8.32 1ccwA1 HIS 100 HA 0.10 0.10 0.60 -0.75 4.63 4.67 1ccwA1 HIS 100 HB2 0.03 0.08 0.14 -0.04 3.26 3.47 1ccwA1 HIS 100 HB3 0.01 -0.04 0.19 -0.04 3.20 3.31 1ccwA1 HIS 100 HD2 0.06 0.03 0.07 -0.04 6.97 7.09 1ccwA1 HIS 100 HE1 0.01 0.06 -0.01 -0.04 7.75 7.76 1ccwA1 TRP 101 H 0.13 0.20 0.24 -0.55 7.97 7.99 1ccwA1 TRP 101 HA -0.09 0.02 0.12 -0.75 4.62 3.92 1ccwA1 TRP 101 HB2 -0.07 0.06 0.16 -0.04 3.23 3.33 1ccwA1 TRP 101 HB3 -0.13 0.06 0.15 -0.04 3.23 3.26 1ccwA1 TRP 101 HD1 -0.09 0.05 -0.09 -0.04 7.22 7.04 1ccwA1 TRP 101 HE1 -0.10 0.11 -0.03 -0.04 10.20 10.13 1ccwA1 TRP 101 HE3 -0.06 0.03 -0.03 -0.04 7.59 7.49 1ccwA1 TRP 101 HZ2 -0.16 0.18 -0.51 -0.04 7.44 6.91 1ccwA1 TRP 101 HZ3 -0.11 -0.03 -0.10 -0.04 7.13 6.85 1ccwA1 TRP 101 HH2 -0.20 0.12 -0.46 -0.04 7.19 6.61 1ccwA1 PRO 102 HA -0.37 0.08 0.46 -0.51 4.44 4.10 1ccwA1 PRO 102 HB2 -0.22 0.03 -0.01 -0.04 2.28 2.03 1ccwA1 PRO 102 HB3 -0.12 0.09 0.07 -0.04 2.02 2.01 1ccwA1 PRO 102 HG2 -0.20 0.08 0.05 -0.04 2.03 1.92 1ccwA1 PRO 102 HG3 -0.09 0.08 0.06 -0.04 2.03 2.04 1ccwA1 PRO 102 HD2 -1.66 0.04 -0.10 -0.04 3.68 1.93 1ccwA1 PRO 102 HD3 -0.21 0.07 0.15 -0.04 3.65 3.62 1ccwA1 ASP 103 H -0.24 0.22 -0.29 -0.55 8.40 7.55 1ccwA1 ASP 103 HA -0.09 0.08 0.53 -0.75 4.63 4.39 1ccwA1 ASP 103 HB2 -0.00 0.09 0.07 -0.04 2.71 2.82 1ccwA1 ASP 103 HB3 -0.02 0.00 0.01 -0.04 2.70 2.65 1ccwA1 VAL 104 H -0.35 0.37 -0.16 -0.55 8.24 7.54 1ccwA1 VAL 104 HA -0.11 0.04 0.36 -0.75 4.13 3.66 1ccwA1 VAL 104 HB -0.98 0.08 0.03 -0.04 2.12 1.21 1ccwA1 VAL 104 HG13 -0.19 -0.02 -0.20 -0.04 0.97 0.52 1ccwA1 VAL 104 HG23 0.01 0.04 -0.14 -0.04 0.95 0.82 1ccwA1 GLU 105 H -1.03 0.61 -0.08 -0.55 8.60 7.55 1ccwA1 GLU 105 HA -0.49 -0.01 0.35 -0.75 4.29 3.39 1ccwA1 GLU 105 HB2 -1.07 -0.02 0.03 -0.04 2.09 1.00 1ccwA1 GLU 105 HB3 -0.52 0.06 0.11 -0.04 1.99 1.60 1ccwA1 GLU 105 HG2 -0.16 0.03 -0.22 -0.04 2.34 1.95 1ccwA1 GLU 105 HG3 -0.16 -0.04 0.03 -0.04 2.34 2.13 1ccwA1 LYS 106 H -0.24 0.47 -0.18 -0.55 8.42 7.91 1ccwA1 LYS 106 HA -0.08 0.05 0.50 -0.75 4.32 4.04 1ccwA1 LYS 106 HB2 -0.10 0.02 0.12 -0.04 1.87 1.88 1ccwA1 LYS 106 HB3 -0.09 0.07 0.13 -0.04 1.79 1.86 1ccwA1 LYS 106 HG2 -0.05 -0.02 -0.17 -0.04 1.46 1.18 1ccwA1 LYS 106 HG3 -0.05 0.00 0.04 -0.04 1.46 1.41 1ccwA1 LYS 106 HD2 -0.05 -0.00 -0.00 -0.04 1.69 1.60 1ccwA1 LYS 106 HD3 -0.04 -0.01 -0.04 -0.04 1.68 1.55 1ccwA1 LYS 106 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1ccwA1 LYS 106 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.90 1ccwA1 ARG 107 H -0.09 0.48 -0.18 -0.55 8.46 8.11 1ccwA1 ARG 107 HA -0.08 0.02 0.41 -0.75 4.34 3.94 1ccwA1 ARG 107 HB2 -0.06 0.13 0.15 -0.04 1.90 2.08 1ccwA1 ARG 107 HB3 -0.02 0.04 0.06 -0.04 1.80 1.84 1ccwA1 ARG 107 HG2 -0.26 -0.04 -0.08 -0.04 1.67 1.25 1ccwA1 ARG 107 HG3 -0.15 -0.00 0.03 -0.04 1.67 1.50 1ccwA1 ARG 107 HD2 -0.07 -0.01 -0.01 -0.04 3.22 3.08 1ccwA1 ARG 107 HD3 -0.06 0.03 0.00 -0.04 3.22 3.15 1ccwA1 PHE 108 H 0.20 0.51 -0.17 -0.55 8.34 8.32 1ccwA1 PHE 108 HA 0.02 0.05 0.59 -0.75 4.62 4.53 1ccwA1 PHE 108 HB2 -0.14 0.09 0.04 -0.04 3.15 3.09 1ccwA1 PHE 108 HB3 -0.12 -0.03 -0.07 -0.04 3.06 2.80 1ccwA1 PHE 108 HD2 -0.31 0.17 -0.05 -0.04 7.28 7.05 1ccwA1 PHE 108 HE2 -0.10 -0.02 -0.19 -0.04 7.38 7.02 1ccwA1 PHE 108 HZ -0.04 0.03 -0.27 -0.04 7.32 7.00 1ccwA1 LYS 109 H 0.05 0.60 -0.05 -0.55 8.42 8.47 1ccwA1 LYS 109 HA 0.10 0.24 0.67 -0.75 4.32 4.58 1ccwA1 LYS 109 HB2 -0.02 -0.00 0.18 -0.04 1.87 1.99 1ccwA1 LYS 109 HB3 0.00 -0.02 0.01 -0.04 1.79 1.74 1ccwA1 LYS 109 HG2 0.02 0.22 -0.02 -0.04 1.46 1.63 1ccwA1 LYS 109 HG3 -0.01 -0.03 0.00 -0.04 1.46 1.38 1ccwA1 LYS 109 HD2 -0.05 -0.08 -0.09 -0.04 1.69 1.43 1ccwA1 LYS 109 HD3 -0.02 -0.00 -0.00 -0.04 1.68 1.61 1ccwA1 LYS 109 HE2 -0.05 0.07 -0.02 -0.04 2.99 2.95 1ccwA1 LYS 109 HE3 -0.06 -0.11 -0.01 -0.04 2.99 2.76 1ccwA1 ASP 110 H -0.01 0.70 -0.11 -0.55 8.40 8.44 1ccwA1 ASP 110 HA -0.02 0.03 0.48 -0.75 4.63 4.37 1ccwA1 ASP 110 HB2 -0.05 0.11 0.15 -0.04 2.71 2.88 1ccwA1 ASP 110 HB3 -0.04 -0.07 0.05 -0.04 2.70 2.60 1ccwA1 MET 111 H 0.00 0.28 -0.38 -0.55 8.47 7.82 1ccwA1 MET 111 HA -0.03 0.03 0.63 -0.75 4.52 4.40 1ccwA1 MET 111 HB2 0.14 0.16 0.14 -0.04 2.15 2.55 1ccwA1 MET 111 HB3 0.12 -0.13 0.04 -0.04 2.03 2.02 1ccwA1 MET 111 HG2 -0.09 -0.09 0.08 -0.04 2.63 2.49 1ccwA1 MET 111 HG3 -0.19 0.19 0.06 -0.04 2.56 2.58 1ccwA1 MET 111 HE3 -0.80 -0.01 -0.07 -0.04 2.10 1.17 1ccwA1 GLY 112 H 0.02 0.56 -0.47 -0.55 8.43 8.00 1ccwA1 GLY 112 HA2 -0.05 0.06 0.24 -0.51 4.01 3.75 1ccwA1 GLY 112 HA3 -0.13 -0.01 0.80 -0.51 4.01 4.16 1ccwA1 TYR 113 H 0.21 0.41 0.09 -0.55 8.29 8.44 1ccwA1 TYR 113 HA 0.06 0.07 0.68 -0.75 4.56 4.61 1ccwA1 TYR 113 HB2 0.10 -0.03 -0.23 -0.04 3.06 2.87 1ccwA1 TYR 113 HB3 0.07 0.07 -0.14 -0.04 2.98 2.95 1ccwA1 TYR 113 HD2 0.09 0.09 -0.29 -0.04 7.15 7.00 1ccwA1 TYR 113 HE2 0.01 0.02 -0.13 -0.04 6.85 6.71 1ccwA1 ASP 114 H 0.17 0.44 0.38 -0.55 8.40 8.85 1ccwA1 ASP 114 HA 0.06 0.10 0.61 -0.75 4.63 4.64 1ccwA1 ASP 114 HB2 0.27 -0.02 0.22 -0.04 2.71 3.13 1ccwA1 ASP 114 HB3 0.14 -0.00 0.07 -0.04 2.70 2.86 1ccwA1 ARG 115 H 0.11 0.36 0.27 -0.55 8.46 8.64 1ccwA1 ARG 115 HA -0.20 0.21 0.79 -0.75 4.34 4.39 1ccwA1 ARG 115 HB2 -0.94 -0.06 0.01 -0.04 1.90 0.87 1ccwA1 ARG 115 HB3 -0.80 -0.02 -0.03 -0.04 1.80 0.90 1ccwA1 ARG 115 HG2 -0.20 0.15 -0.04 -0.04 1.67 1.54 1ccwA1 ARG 115 HG3 -0.20 -0.02 -0.34 -0.04 1.67 1.07 1ccwA1 ARG 115 HD2 -0.60 -0.04 -0.11 -0.04 3.22 2.42 1ccwA1 ARG 115 HD3 -0.25 -0.03 -0.05 -0.04 3.22 2.84 1ccwA1 VAL 116 H -0.35 0.27 0.12 -0.55 8.24 7.73 1ccwA1 VAL 116 HA -0.12 0.23 0.87 -0.75 4.13 4.35 1ccwA1 VAL 116 HB -0.08 -0.03 0.06 -0.04 2.12 2.04 1ccwA1 VAL 116 HG13 -0.18 -0.00 -0.16 -0.04 0.97 0.59 1ccwA1 VAL 116 HG23 0.01 0.03 -0.30 -0.04 0.95 0.64 1ccwA1 TYR 117 H 0.12 0.58 0.37 -0.55 8.29 8.81 1ccwA1 TYR 117 HA 0.02 0.16 1.05 -0.75 4.56 5.03 1ccwA1 TYR 117 HB2 -0.05 -0.10 0.18 -0.04 3.06 3.05 1ccwA1 TYR 117 HB3 -0.09 0.04 0.04 -0.04 2.98 2.93 1ccwA1 TYR 117 HD2 -0.05 0.07 -0.16 -0.04 7.15 6.97 1ccwA1 TYR 117 HE2 -0.21 0.02 -0.18 -0.04 6.85 6.43 1ccwA1 ALA 118 H -0.42 0.13 0.15 -0.55 8.40 7.72 1ccwA1 ALA 118 HA -0.99 0.05 0.53 -0.75 4.34 3.18 1ccwA1 ALA 118 HB3 -1.32 0.02 0.10 -0.04 1.41 0.17 1ccwA1 PRO 119 HA -0.11 0.18 0.61 -0.51 4.44 4.61 1ccwA1 PRO 119 HB2 -0.11 0.02 0.07 -0.04 2.28 2.22 1ccwA1 PRO 119 HB3 -0.07 -0.00 0.14 -0.04 2.02 2.04 1ccwA1 PRO 119 HG2 -0.06 0.03 0.13 -0.04 2.03 2.08 1ccwA1 PRO 119 HG3 -0.06 0.01 0.24 -0.04 2.03 2.18 1ccwA1 PRO 119 HD2 -0.34 0.09 0.24 -0.04 3.68 3.63 1ccwA1 PRO 119 HD3 -0.25 0.06 0.26 -0.04 3.65 3.68 1ccwA1 GLY 120 H -0.08 0.09 0.21 -0.55 8.43 8.10 1ccwA1 GLY 120 HA2 -0.06 -0.02 0.28 -0.51 4.01 3.70 1ccwA1 GLY 120 HA3 -0.07 0.07 0.29 -0.51 4.01 3.79 1ccwA1 THR 121 H -0.09 0.13 -0.14 -0.55 8.28 7.63 1ccwA1 THR 121 HA -0.07 0.13 0.47 -0.75 4.39 4.16 1ccwA1 THR 121 HB -0.10 -0.12 0.04 -0.04 4.32 4.10 1ccwA1 THR 121 HG23 -0.16 0.03 -0.17 -0.04 1.22 0.88 1ccwA1 PRO 122 HA -0.03 0.16 0.56 -0.51 4.44 4.62 1ccwA1 PRO 122 HB2 -0.04 -0.20 0.03 -0.04 2.28 2.03 1ccwA1 PRO 122 HB3 -0.03 0.09 0.12 -0.04 2.02 2.16 1ccwA1 PRO 122 HG2 -0.03 0.03 0.10 -0.04 2.03 2.09 1ccwA1 PRO 122 HG3 -0.03 0.12 0.11 -0.04 2.03 2.19 1ccwA1 PRO 122 HD2 -0.04 0.01 0.23 -0.04 3.68 3.84 1ccwA1 PRO 122 HD3 -0.05 0.33 0.34 -0.04 3.65 4.23 1ccwA1 PRO 123 HA 0.04 0.07 0.38 -0.51 4.44 4.41 1ccwA1 PRO 123 HB2 -0.03 0.05 0.00 -0.04 2.28 2.26 1ccwA1 PRO 123 HB3 0.07 0.06 0.03 -0.04 2.02 2.14 1ccwA1 PRO 123 HG2 0.04 0.08 -0.00 -0.04 2.03 2.10 1ccwA1 PRO 123 HG3 0.05 0.03 0.01 -0.04 2.03 2.07 1ccwA1 PRO 123 HD2 -0.01 0.10 0.19 -0.04 3.68 3.92 1ccwA1 PRO 123 HD3 -0.01 0.21 0.20 -0.04 3.65 4.01 1ccwA1 GLU 124 H -0.06 0.12 -0.34 -0.55 8.60 7.78 1ccwA1 GLU 124 HA -0.13 0.11 0.29 -0.75 4.29 3.81 1ccwA1 GLU 124 HB2 -0.04 -0.02 0.01 -0.04 2.09 2.00 1ccwA1 GLU 124 HB3 -0.04 0.07 -0.00 -0.04 1.99 1.97 1ccwA1 GLU 124 HG2 -0.03 0.06 -0.00 -0.04 2.34 2.33 1ccwA1 GLU 124 HG3 -0.06 0.07 -0.02 -0.04 2.34 2.29 1ccwA1 VAL 125 H -0.05 0.35 -0.30 -0.55 8.24 7.69 1ccwA1 VAL 125 HA 0.00 0.08 0.44 -0.75 4.13 3.91 1ccwA1 VAL 125 HB -0.05 0.12 0.07 -0.04 2.12 2.22 1ccwA1 VAL 125 HG13 0.12 0.00 -0.11 -0.04 0.97 0.93 1ccwA1 VAL 125 HG23 -0.01 -0.01 0.04 -0.04 0.95 0.93 1ccwA1 GLY 126 H -0.10 0.27 -0.22 -0.55 8.43 7.84 1ccwA1 GLY 126 HA2 0.05 0.02 0.38 -0.51 4.01 3.95 1ccwA1 GLY 126 HA3 0.05 0.04 0.20 -0.51 4.01 3.79 1ccwA1 ILE 127 H -0.19 0.48 -0.18 -0.55 8.25 7.81 1ccwA1 ILE 127 HA -0.21 0.05 0.41 -0.75 4.18 3.68 1ccwA1 ILE 127 HB -0.21 0.02 0.09 -0.04 1.89 1.75 1ccwA1 ILE 127 HG12 -1.06 0.03 -0.08 -0.04 1.49 0.34 1ccwA1 ILE 127 HG13 -1.53 0.00 -0.09 -0.04 1.21 -0.45 1ccwA1 ILE 127 HG23 -0.01 0.02 -0.15 -0.04 0.93 0.74 1ccwA1 ILE 127 HD13 -0.35 -0.04 -0.31 -0.04 0.88 0.14 1ccwA1 ALA 128 H -0.00 0.47 -0.19 -0.55 8.40 8.13 1ccwA1 ALA 128 HA 0.05 0.04 0.39 -0.75 4.34 4.06 1ccwA1 ALA 128 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 1ccwA1 ASP 129 H 0.12 0.56 -0.16 -0.55 8.40 8.37 1ccwA1 ASP 129 HA 0.12 0.02 0.39 -0.75 4.63 4.41 1ccwA1 ASP 129 HB2 0.24 0.08 0.10 -0.04 2.71 3.09 1ccwA1 ASP 129 HB3 0.15 -0.03 -0.06 -0.04 2.70 2.71 1ccwA1 LEU 130 H 0.25 0.51 -0.33 -0.55 8.37 8.25 1ccwA1 LEU 130 HA 0.28 0.03 0.38 -0.75 4.35 4.29 1ccwA1 LEU 130 HB2 0.26 -0.01 0.01 -0.04 1.64 1.85 1ccwA1 LEU 130 HB3 0.17 0.09 0.05 -0.04 1.64 1.92 1ccwA1 LEU 130 HG 0.13 0.04 -0.21 -0.04 1.64 1.56 1ccwA1 LEU 130 HD13 -0.24 -0.01 -0.09 -0.04 0.93 0.55 1ccwA1 LEU 130 HD23 -0.47 -0.01 -0.17 -0.04 0.89 0.20 1ccwA1 LYS 131 H 0.20 0.57 -0.15 -0.55 8.42 8.48 1ccwA1 LYS 131 HA 0.18 0.11 0.36 -0.75 4.32 4.22 1ccwA1 LYS 131 HB2 0.10 0.06 0.08 -0.04 1.87 2.07 1ccwA1 LYS 131 HB3 0.07 -0.20 -0.29 -0.04 1.79 1.33 1ccwA1 LYS 131 HG2 0.12 0.06 -0.09 -0.04 1.46 1.52 1ccwA1 LYS 131 HG3 0.20 0.15 -0.01 -0.04 1.46 1.76 1ccwA1 LYS 131 HD2 0.04 -0.13 -0.04 -0.04 1.69 1.52 1ccwA1 LYS 131 HD3 0.01 0.13 -0.04 -0.04 1.68 1.74 1ccwA1 LYS 131 HE2 -0.05 0.17 0.02 -0.04 2.99 3.09 1ccwA1 LYS 131 HE3 0.05 -0.00 -0.05 -0.04 2.99 2.94 1ccwA1 LYS 132 H 0.11 0.60 -0.19 -0.55 8.42 8.39 1ccwA1 LYS 132 HA 0.06 0.10 0.42 -0.75 4.32 4.15 1ccwA1 LYS 132 HB2 0.07 -0.01 0.11 -0.04 1.87 2.00 1ccwA1 LYS 132 HB3 0.10 0.11 0.18 -0.04 1.79 2.13 1ccwA1 LYS 132 HG2 0.06 0.02 -0.22 -0.04 1.46 1.28 1ccwA1 LYS 132 HG3 0.05 -0.01 0.02 -0.04 1.46 1.48 1ccwA1 LYS 132 HD2 0.04 -0.02 -0.00 -0.04 1.69 1.66 1ccwA1 LYS 132 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.66 1ccwA1 LYS 132 HE2 0.03 -0.05 -0.01 -0.04 2.99 2.92 1ccwA1 LYS 132 HE3 0.05 0.03 -0.04 -0.04 2.99 2.99 1ccwA1 ASP 133 H 0.15 0.63 -0.09 -0.55 8.40 8.54 1ccwA1 ASP 133 HA 0.09 0.01 0.39 -0.75 4.63 4.37 1ccwA1 ASP 133 HB2 0.20 0.02 0.10 -0.04 2.71 2.98 1ccwA1 ASP 133 HB3 0.14 -0.02 0.06 -0.04 2.70 2.83 1ccwA1 LEU 134 H 0.12 0.41 -0.43 -0.55 8.37 7.92 1ccwA1 LEU 134 HA 0.07 0.16 0.80 -0.75 4.35 4.62 1ccwA1 LEU 134 HB2 0.14 0.05 0.04 -0.04 1.64 1.83 1ccwA1 LEU 134 HB3 0.09 -0.04 0.08 -0.04 1.64 1.73 1ccwA1 LEU 134 HG 0.10 -0.01 -0.09 -0.04 1.64 1.59 1ccwA1 LEU 134 HD13 0.19 -0.03 -0.12 -0.04 0.93 0.93 1ccwA1 LEU 134 HD23 0.05 0.03 0.01 -0.04 0.89 0.93 1ccwA1 ASN 135 H 0.07 0.37 -0.33 -0.55 8.53 8.09 1ccwA1 ASN 135 HA 0.04 -0.01 0.36 -0.75 4.76 4.40 1ccwA1 ASN 135 HB2 0.04 0.04 -0.58 -0.04 2.88 2.34 1ccwA1 ASN 135 HB3 0.03 -0.01 0.29 -0.04 2.79 3.05 1ccwA1 ASN 135 HD21 0.02 -0.06 0.04 -0.04 7.03 6.98 1ccwA1 ASN 135 HD22 0.02 -0.00 0.11 -0.04 7.74 7.82 1ccwA1 ILE 136 H 0.05 0.50 -0.04 -0.55 8.25 8.21 1ccwA1 ILE 136 HA 0.01 0.17 0.75 -0.75 4.18 4.36 1ccwA1 ILE 136 HB -0.02 -0.11 0.22 -0.04 1.89 1.94 1ccwA1 ILE 136 HG12 0.08 0.06 -0.06 -0.04 1.49 1.52 1ccwA1 ILE 136 HG13 0.02 -0.06 -0.14 -0.04 1.21 0.99 1ccwA1 ILE 136 HG23 0.01 0.07 -0.24 -0.04 0.93 0.73 1ccwA1 ILE 136 HD13 0.03 0.05 -0.12 -0.04 0.88 0.81 1ccwA1 GLU 137 H 0.04 0.20 -0.16 -0.55 8.60 8.13 1ccwA1 GLU 137 HA 0.02 0.08 -0.03 -0.75 4.29 3.61 1ccwA1 GLU 137 HB2 0.01 0.34 0.60 -0.04 2.09 2.99 1ccwA1 GLU 137 HB3 0.01 -0.02 0.08 -0.04 1.99 2.03 1ccwA1 GLU 137 HG2 0.00 -0.02 -0.00 -0.04 2.34 2.27 1ccwA1 GLU 137 HG3 0.01 -0.04 -0.09 -0.04 2.34 2.18