============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 5 1.000 85.596 9.754 -40.059 -99.200 -91.000 TYR 11 0.840 77.588 18.187 -50.234 -99.200 -91.000 TYR 15 0.840 77.882 18.943 -54.163 -99.200 -91.000 HIS 16 0.900 85.105 22.590 -54.658 -99.200 -91.000 TYR 22 0.840 78.385 18.356 -41.135 -99.200 -91.000 TRP 33 1.040 75.688 22.233 -28.084 -99.200 -91.000 TRP6 33 1.020 77.844 23.001 -28.681 -99.200 -91.000 PHE 54 1.000 92.591 21.597 -35.675 -99.200 -91.000 TRP 69 1.040 94.908 22.699 -42.270 -99.200 -91.000 TRP6 69 1.020 94.565 20.659 -43.384 -99.200 -91.000 TYR 76 0.840 75.601 15.036 -32.338 -99.200 -91.000 PHE 80 1.000 77.414 15.325 -22.587 -99.200 -91.000 TYR 88 0.840 86.151 21.471 -44.313 -99.200 -91.000 TRP 92 1.040 88.629 22.348 -51.924 -99.200 -91.000 TRP6 92 1.020 86.879 22.445 -50.353 -99.200 -91.000 TYR 95 0.840 95.685 15.096 -43.775 -99.200 -91.000 HIS 100 0.900 87.634 14.432 -28.437 -99.200 -91.000 TYR 101 0.840 89.820 18.229 -32.741 -99.200 -91.000 PHE 104 1.000 94.585 15.797 -36.878 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bscA1 VAL 3 HA -0.08 -0.05 0.14 -0.75 4.13 3.39 1bscA1 ILE 4 H -0.10 0.14 0.02 -0.55 8.25 7.76 1bscA1 ILE 4 HA -0.06 0.11 0.74 -0.75 4.18 4.21 1bscA1 ILE 4 HB -0.18 -0.01 0.16 -0.04 1.89 1.82 1bscA1 ILE 4 HG12 -0.06 0.01 -0.01 -0.04 1.49 1.39 1bscA1 ILE 4 HG13 -0.10 0.01 -0.07 -0.04 1.21 1.00 1bscA1 ILE 4 HG23 -0.07 0.00 -0.23 -0.04 0.93 0.59 1bscA1 ILE 4 HD13 -0.25 0.00 0.02 -0.04 0.88 0.61 1bscA1 ASN 5 H -0.04 0.17 0.02 -0.55 8.53 8.12 1bscA1 ASN 5 HA 0.08 0.22 0.60 -0.75 4.76 4.90 1bscA1 ASN 5 HB2 -0.07 -0.08 0.16 -0.04 2.88 2.85 1bscA1 ASN 5 HB3 -0.13 0.15 -0.28 -0.04 2.79 2.49 1bscA1 ASN 5 HD21 -0.08 0.01 -0.20 -0.04 7.03 6.72 1bscA1 ASN 5 HD22 -0.08 0.22 -0.06 -0.04 7.74 7.78 1bscA1 THR 6 H -0.03 0.06 0.12 -0.55 8.28 7.88 1bscA1 THR 6 HA -0.14 0.22 0.86 -0.75 4.39 4.57 1bscA1 THR 6 HB 0.02 0.01 0.12 -0.04 4.32 4.43 1bscA1 THR 6 HG23 -0.03 0.05 0.01 -0.04 1.22 1.22 1bscA1 PHE 7 H -0.04 0.22 0.13 -0.55 8.34 8.10 1bscA1 PHE 7 HA 0.04 0.12 0.29 -0.75 4.62 4.32 1bscA1 PHE 7 HB2 0.02 -0.02 0.12 -0.04 3.15 3.22 1bscA1 PHE 7 HB3 0.03 0.09 -0.04 -0.04 3.06 3.09 1bscA1 PHE 7 HD2 0.03 0.00 -0.00 -0.04 7.28 7.27 1bscA1 PHE 7 HE2 0.01 0.14 -0.09 -0.04 7.38 7.40 1bscA1 PHE 7 HZ -0.03 0.02 -0.01 -0.04 7.32 7.26 1bscA1 ASP 8 H 0.15 0.08 -0.11 -0.55 8.40 7.98 1bscA1 ASP 8 HA 0.09 0.15 0.42 -0.75 4.63 4.54 1bscA1 ASP 8 HB2 0.06 -0.05 0.05 -0.04 2.71 2.73 1bscA1 ASP 8 HB3 0.05 0.09 -0.09 -0.04 2.70 2.71 1bscA1 GLY 9 H 0.04 -0.01 -0.23 -0.55 8.43 7.69 1bscA1 GLY 9 HA2 0.03 0.13 0.40 -0.51 4.01 4.06 1bscA1 GLY 9 HA3 0.01 0.00 0.28 -0.51 4.01 3.79 1bscA1 VAL 10 H 0.02 0.61 -0.21 -0.55 8.24 8.11 1bscA1 VAL 10 HA -0.04 0.07 0.42 -0.75 4.13 3.83 1bscA1 VAL 10 HB -0.00 0.12 -0.03 -0.04 2.12 2.17 1bscA1 VAL 10 HG13 -0.13 0.00 -0.22 -0.04 0.97 0.58 1bscA1 VAL 10 HG23 0.04 -0.04 -0.18 -0.04 0.95 0.73 1bscA1 ALA 11 H 0.08 0.64 -0.08 -0.55 8.40 8.49 1bscA1 ALA 11 HA 0.07 0.02 0.41 -0.75 4.34 4.09 1bscA1 ALA 11 HB3 0.10 -0.00 0.03 -0.04 1.41 1.49 1bscA1 ASP 12 H 0.05 0.55 -0.22 -0.55 8.40 8.23 1bscA1 ASP 12 HA 0.01 0.05 0.45 -0.75 4.63 4.39 1bscA1 ASP 12 HB2 0.04 0.07 0.12 -0.04 2.71 2.90 1bscA1 ASP 12 HB3 0.02 -0.02 -0.02 -0.04 2.70 2.64 1bscA1 TYR 13 H 0.10 0.48 -0.17 -0.55 8.29 8.16 1bscA1 TYR 13 HA -0.11 -0.01 0.56 -0.75 4.56 4.25 1bscA1 TYR 13 HB2 -0.17 0.01 0.15 -0.04 3.06 3.02 1bscA1 TYR 13 HB3 -0.16 0.09 0.18 -0.04 2.98 3.05 1bscA1 TYR 13 HD2 -0.32 0.10 -0.13 -0.04 7.15 6.76 1bscA1 TYR 13 HE2 -0.34 0.06 -0.29 -0.04 6.85 6.23 1bscA1 LEU 14 H 0.03 0.56 -0.16 -0.55 8.37 8.25 1bscA1 LEU 14 HA -0.06 0.09 0.39 -0.75 4.35 4.02 1bscA1 LEU 14 HB2 0.04 0.07 0.04 -0.04 1.64 1.75 1bscA1 LEU 14 HB3 0.29 -0.02 -0.16 -0.04 1.64 1.70 1bscA1 LEU 14 HG -0.14 0.05 -0.10 -0.04 1.64 1.40 1bscA1 LEU 14 HD13 -0.40 -0.03 -0.22 -0.04 0.93 0.25 1bscA1 LEU 14 HD23 -0.36 -0.02 -0.31 -0.04 0.89 0.16 1bscA1 GLN 15 H -0.08 0.43 -0.20 -0.55 8.47 8.07 1bscA1 GLN 15 HA -0.38 0.08 0.44 -0.75 4.36 3.74 1bscA1 GLN 15 HB2 -0.05 0.06 0.12 -0.04 2.15 2.23 1bscA1 GLN 15 HB3 -0.08 -0.03 0.08 -0.04 2.02 1.95 1bscA1 GLN 15 HG2 0.19 0.07 0.08 -0.04 2.40 2.70 1bscA1 GLN 15 HG3 0.13 0.01 0.04 -0.04 2.39 2.52 1bscA1 GLN 15 HE21 0.09 -0.22 0.08 -0.04 6.97 6.87 1bscA1 GLN 15 HE22 0.19 0.42 0.15 -0.04 7.69 8.41 1bscA1 THR 16 H -0.25 0.20 -0.49 -0.55 8.28 7.18 1bscA1 THR 16 HA -0.42 0.18 0.81 -0.75 4.39 4.21 1bscA1 THR 16 HB 0.10 -0.03 0.17 -0.04 4.32 4.51 1bscA1 THR 16 HG23 -0.49 -0.01 -0.11 -0.04 1.22 0.57 1bscA1 TYR 17 H 0.16 0.00 0.18 -0.55 8.29 8.08 1bscA1 TYR 17 HA -0.40 0.09 0.50 -0.75 4.56 3.99 1bscA1 TYR 17 HB2 -0.47 0.06 -0.14 -0.04 3.06 2.47 1bscA1 TYR 17 HB3 -0.25 -0.03 0.03 -0.04 2.98 2.68 1bscA1 TYR 17 HD2 -0.46 -0.00 0.15 -0.04 7.15 6.80 1bscA1 TYR 17 HE2 -0.28 -0.02 0.02 -0.04 6.85 6.53 1bscA1 HIS 18 H -0.77 0.23 -0.32 -0.55 8.41 7.01 1bscA1 HIS 18 HA -1.26 0.26 0.34 -0.75 4.63 3.21 1bscA1 HIS 18 HB2 -0.10 0.14 -0.10 -0.04 3.26 3.16 1bscA1 HIS 18 HB3 0.04 -0.08 0.13 -0.04 3.20 3.25 1bscA1 HIS 18 HD2 -0.21 -0.06 -0.14 -0.04 6.97 6.52 1bscA1 HIS 18 HE1 -0.63 -0.00 0.02 -0.04 7.75 7.10 1bscA1 LYS 19 H 0.02 0.33 -0.07 -0.55 8.42 8.15 1bscA1 LYS 19 HA 0.25 0.02 0.37 -0.75 4.32 4.21 1bscA1 LYS 19 HB2 0.15 -0.11 0.12 -0.04 1.87 1.99 1bscA1 LYS 19 HB3 0.19 0.19 0.09 -0.04 1.79 2.22 1bscA1 LYS 19 HG2 0.15 0.10 -0.44 -0.04 1.46 1.23 1bscA1 LYS 19 HG3 0.23 0.03 -0.34 -0.04 1.46 1.33 1bscA1 LYS 19 HD2 0.13 -0.05 -0.05 -0.04 1.69 1.68 1bscA1 LYS 19 HD3 0.12 0.05 -0.08 -0.04 1.68 1.73 1bscA1 LYS 19 HE2 0.13 -0.02 -0.06 -0.04 2.99 3.00 1bscA1 LYS 19 HE3 0.13 -0.04 -0.05 -0.04 2.99 3.00 1bscA1 LEU 20 H 0.08 0.11 0.07 -0.55 8.37 8.08 1bscA1 LEU 20 HA -0.16 0.10 0.54 -0.75 4.35 4.07 1bscA1 LEU 20 HB2 0.00 -0.01 0.06 -0.04 1.64 1.64 1bscA1 LEU 20 HB3 -0.20 0.12 -0.02 -0.04 1.64 1.50 1bscA1 LEU 20 HG -0.09 -0.02 -0.13 -0.04 1.64 1.36 1bscA1 LEU 20 HD13 -0.04 -0.01 -0.18 -0.04 0.93 0.66 1bscA1 LEU 20 HD23 -0.61 0.01 -0.10 -0.04 0.89 0.15 1bscA1 PRO 21 HA -0.49 0.10 0.49 -0.51 4.44 4.02 1bscA1 PRO 21 HB2 -0.20 -0.07 0.08 -0.04 2.28 2.05 1bscA1 PRO 21 HB3 -0.75 0.04 0.14 -0.04 2.02 1.41 1bscA1 PRO 21 HG2 -0.10 0.20 0.10 -0.04 2.03 2.20 1bscA1 PRO 21 HG3 -0.79 0.04 0.07 -0.04 2.03 1.31 1bscA1 PRO 21 HD2 -0.25 0.09 0.16 -0.04 3.68 3.63 1bscA1 PRO 21 HD3 -0.34 0.16 0.20 -0.04 3.65 3.63 1bscA1 ASP 22 H -0.08 0.13 0.16 -0.55 8.40 8.06 1bscA1 ASP 22 HA 0.02 0.10 0.36 -0.75 4.63 4.36 1bscA1 ASN 23 H -0.04 -0.05 -0.64 -0.55 8.53 7.25 1bscA1 ASN 23 HA -0.09 0.23 0.69 -0.75 4.76 4.83 1bscA1 ASN 23 HB2 -0.21 0.24 0.27 -0.04 2.88 3.14 1bscA1 ASN 23 HB3 -0.12 -0.04 0.06 -0.04 2.79 2.65 1bscA1 ASN 23 HD21 -0.33 0.16 -0.16 -0.04 7.03 6.67 1bscA1 ASN 23 HD22 -0.43 0.05 -0.09 -0.04 7.74 7.23 1bscA1 TYR 24 H 0.13 0.32 -0.31 -0.55 8.29 7.87 1bscA1 TYR 24 HA -0.06 0.32 1.00 -0.75 4.56 5.06 1bscA1 TYR 24 HB2 -0.03 0.10 -0.02 -0.04 3.06 3.07 1bscA1 TYR 24 HB3 -0.01 -0.08 -0.12 -0.04 2.98 2.73 1bscA1 TYR 24 HD2 -0.08 0.01 -0.29 -0.04 7.15 6.75 1bscA1 TYR 24 HE2 -0.09 0.14 0.04 -0.04 6.85 6.90 1bscA1 ILE 25 H 0.02 0.53 0.44 -0.55 8.25 8.69 1bscA1 ILE 25 HA 0.04 0.15 0.81 -0.75 4.18 4.42 1bscA1 ILE 25 HB -0.01 -0.12 0.02 -0.04 1.89 1.73 1bscA1 ILE 25 HG12 -0.10 0.07 -0.19 -0.04 1.49 1.23 1bscA1 ILE 25 HG13 -0.13 -0.10 -0.11 -0.04 1.21 0.83 1bscA1 ILE 25 HG23 -0.01 0.04 -0.14 -0.04 0.93 0.78 1bscA1 ILE 25 HD13 -0.08 -0.01 -0.18 -0.04 0.88 0.57 1bscA1 THR 26 H 0.04 0.12 0.17 -0.55 8.28 8.07 1bscA1 THR 26 HA 0.05 0.11 0.53 -0.75 4.39 4.33 1bscA1 THR 26 HB 0.06 -0.04 0.11 -0.04 4.32 4.41 1bscA1 THR 26 HG23 0.07 0.06 0.04 -0.04 1.22 1.34 1bscA1 LYS 27 H 0.08 0.17 0.15 -0.55 8.42 8.27 1bscA1 LYS 27 HA 0.07 0.14 0.41 -0.75 4.32 4.19 1bscA1 LYS 27 HB2 0.17 0.01 0.10 -0.04 1.87 2.11 1bscA1 LYS 27 HB3 0.37 0.05 0.03 -0.04 1.79 2.20 1bscA1 LYS 27 HG2 0.16 0.02 0.04 -0.04 1.46 1.64 1bscA1 LYS 27 HG3 0.11 -0.06 0.07 -0.04 1.46 1.54 1bscA1 LYS 27 HD2 0.30 0.02 0.01 -0.04 1.69 1.98 1bscA1 LYS 27 HD3 0.22 0.02 -0.01 -0.04 1.68 1.87 1bscA1 LYS 27 HE2 0.14 0.01 0.02 -0.04 2.99 3.11 1bscA1 LYS 27 HE3 0.14 0.04 -0.00 -0.04 2.99 3.13 1bscA1 SER 28 H 0.10 0.06 -0.09 -0.55 8.46 7.98 1bscA1 SER 28 HA 0.11 0.13 0.41 -0.75 4.49 4.39 1bscA1 SER 28 HB2 0.06 0.10 0.00 -0.04 3.95 4.06 1bscA1 SER 28 HB3 0.07 0.02 0.07 -0.04 3.93 4.05 1bscA1 GLU 29 H 0.06 0.01 -0.29 -0.55 8.60 7.83 1bscA1 GLU 29 HA 0.05 0.12 0.38 -0.75 4.29 4.08 1bscA1 GLU 29 HB2 0.03 0.08 0.02 -0.04 2.09 2.17 1bscA1 GLU 29 HB3 0.03 0.10 0.04 -0.04 1.99 2.13 1bscA1 GLU 29 HG2 0.04 0.04 0.04 -0.04 2.34 2.43 1bscA1 GLU 29 HG3 0.04 -0.21 0.12 -0.04 2.34 2.25 1bscA1 ALA 30 H 0.06 0.41 -0.27 -0.55 8.40 8.05 1bscA1 ALA 30 HA 0.05 0.10 0.28 -0.75 4.34 4.02 1bscA1 ALA 30 HB3 -0.05 0.02 0.01 -0.04 1.41 1.34 1bscA1 GLN 31 H 0.30 0.60 -0.06 -0.55 8.47 8.76 1bscA1 GLN 31 HA 0.21 0.11 0.50 -0.75 4.36 4.43 1bscA1 GLN 31 HB2 0.12 0.05 0.14 -0.04 2.15 2.42 1bscA1 GLN 31 HB3 0.06 -0.00 0.01 -0.04 2.02 2.04 1bscA1 GLN 31 HG2 -0.04 0.02 0.07 -0.04 2.40 2.40 1bscA1 GLN 31 HG3 0.36 0.09 0.09 -0.04 2.39 2.89 1bscA1 GLN 31 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 1bscA1 GLN 31 HE22 -0.10 -0.02 0.01 -0.04 7.69 7.54 1bscA1 ALA 32 H 0.10 0.41 -0.25 -0.55 8.40 8.11 1bscA1 ALA 32 HA 0.05 -0.01 0.41 -0.75 4.34 4.03 1bscA1 ALA 32 HB3 0.05 0.03 0.12 -0.04 1.41 1.56 1bscA1 LEU 33 H 0.08 0.34 -0.26 -0.55 8.37 7.99 1bscA1 LEU 33 HA 0.04 0.05 0.50 -0.75 4.35 4.19 1bscA1 LEU 33 HB2 0.07 0.03 0.06 -0.04 1.64 1.77 1bscA1 LEU 33 HB3 0.05 0.11 0.09 -0.04 1.64 1.85 1bscA1 LEU 33 HG 0.04 0.05 0.03 -0.04 1.64 1.72 1bscA1 LEU 33 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 1bscA1 LEU 33 HD23 0.02 -0.00 0.02 -0.04 0.89 0.90 1bscA1 GLY 34 H 0.09 0.41 -0.39 -0.55 8.43 7.99 1bscA1 GLY 34 HA2 0.04 0.00 0.21 -0.51 4.01 3.75 1bscA1 GLY 34 HA3 0.05 0.15 0.79 -0.51 4.01 4.49 1bscA1 TRP 35 H 0.24 0.40 0.05 -0.55 7.97 8.11 1bscA1 TRP 35 HA -0.02 0.05 0.29 -0.75 4.62 4.19 1bscA1 TRP 35 HB2 -0.02 0.09 -0.15 -0.04 3.23 3.11 1bscA1 TRP 35 HB3 -0.01 -0.04 -0.40 -0.04 3.23 2.74 1bscA1 TRP 35 HD1 -0.05 -0.06 -0.25 -0.04 7.22 6.82 1bscA1 TRP 35 HE1 -0.06 -0.01 -0.11 -0.04 10.20 9.98 1bscA1 TRP 35 HE3 -0.00 0.04 -0.12 -0.04 7.59 7.46 1bscA1 TRP 35 HZ2 0.02 0.02 0.01 -0.04 7.44 7.44 1bscA1 TRP 35 HZ3 0.02 -0.02 0.02 -0.04 7.13 7.11 1bscA1 TRP 35 HH2 0.03 0.01 -0.01 -0.04 7.19 7.18 1bscA1 VAL 36 H -0.16 0.19 0.01 -0.55 8.24 7.74 1bscA1 VAL 36 HA -0.46 0.16 0.72 -0.75 4.13 3.80 1bscA1 VAL 36 HB -0.14 -0.02 0.15 -0.04 2.12 2.07 1bscA1 VAL 36 HG13 -0.14 -0.04 -0.05 -0.04 0.97 0.70 1bscA1 VAL 36 HG23 -0.09 0.10 -0.16 -0.04 0.95 0.76 1bscA1 ALA 37 H -1.07 0.28 0.00 -0.55 8.40 7.07 1bscA1 ALA 37 HA -0.30 0.02 0.38 -0.75 4.34 3.69 1bscA1 ALA 37 HB3 -0.40 0.04 0.07 -0.04 1.41 1.08 1bscA1 SER 38 H -0.15 0.10 -0.19 -0.55 8.46 7.67 1bscA1 SER 38 HA 0.22 0.10 0.39 -0.75 4.49 4.44 1bscA1 SER 38 HB2 -0.03 -0.01 0.02 -0.04 3.95 3.88 1bscA1 SER 38 HB3 0.05 0.07 0.03 -0.04 3.93 4.03 1bscA1 LYS 39 H -0.10 0.31 -0.39 -0.55 8.42 7.68 1bscA1 LYS 39 HA 0.02 0.22 0.81 -0.75 4.32 4.62 1bscA1 LYS 39 HB2 -0.07 -0.02 -0.01 -0.04 1.87 1.74 1bscA1 LYS 39 HB3 -0.04 0.03 0.14 -0.04 1.79 1.88 1bscA1 LYS 39 HG2 -0.01 0.04 -0.10 -0.04 1.46 1.35 1bscA1 LYS 39 HG3 -0.06 -0.09 -0.04 -0.04 1.46 1.23 1bscA1 LYS 39 HD2 -0.03 0.02 0.01 -0.04 1.69 1.65 1bscA1 LYS 39 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 1bscA1 LYS 39 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.83 1bscA1 LYS 39 HE3 -0.02 0.06 -0.01 -0.04 2.99 2.97 1bscA1 GLY 40 H -0.35 0.45 -0.21 -0.55 8.43 7.78 1bscA1 GLY 40 HA2 -0.33 -0.01 0.24 -0.51 4.01 3.40 1bscA1 GLY 40 HA3 -1.36 -0.01 0.16 -0.51 4.01 2.30 1bscA1 ASN 41 H 0.06 0.12 -0.28 -0.55 8.53 7.88 1bscA1 ASN 41 HA 0.02 0.19 0.71 -0.75 4.76 4.92 1bscA1 ASN 41 HB2 0.04 0.01 0.11 -0.04 2.88 3.01 1bscA1 ASN 41 HB3 -0.00 0.14 -0.05 -0.04 2.79 2.84 1bscA1 ASN 41 HD21 0.03 0.36 0.13 -0.04 7.03 7.51 1bscA1 ASN 41 HD22 0.03 0.02 0.01 -0.04 7.74 7.76 1bscA1 LEU 42 H 0.23 0.16 -0.28 -0.55 8.37 7.94 1bscA1 LEU 42 HA 0.03 0.06 0.27 -0.75 4.35 3.96 1bscA1 LEU 42 HB2 -0.69 -0.09 -0.02 -0.04 1.64 0.80 1bscA1 LEU 42 HB3 -0.14 0.09 -0.03 -0.04 1.64 1.51 1bscA1 LEU 42 HG -0.21 0.18 -0.29 -0.04 1.64 1.28 1bscA1 LEU 42 HD13 -0.54 -0.01 -0.13 -0.04 0.93 0.21 1bscA1 LEU 42 HD23 -0.81 -0.01 -0.19 -0.04 0.89 -0.15 1bscA1 ALA 43 H 0.12 0.09 -0.18 -0.55 8.40 7.88 1bscA1 ALA 43 HA 0.04 0.15 0.25 -0.75 4.34 4.03 1bscA1 ALA 43 HB3 -0.00 0.03 0.15 -0.04 1.41 1.54 1bscA1 ASP 44 H 0.04 0.24 -0.41 -0.55 8.40 7.72 1bscA1 ASP 44 HA 0.01 0.07 0.54 -0.75 4.63 4.49 1bscA1 ASP 44 HB2 0.03 0.09 0.09 -0.04 2.71 2.89 1bscA1 ASP 44 HB3 0.02 0.00 0.01 -0.04 2.70 2.69 1bscA1 VAL 45 H 0.05 0.30 -0.11 -0.55 8.24 7.93 1bscA1 VAL 45 HA 0.03 0.24 0.95 -0.75 4.13 4.59 1bscA1 VAL 45 HB 0.06 0.17 -0.03 -0.04 2.12 2.28 1bscA1 VAL 45 HG13 0.07 0.05 -0.16 -0.04 0.97 0.88 1bscA1 VAL 45 HG23 0.13 -0.05 -0.45 -0.04 0.95 0.53 1bscA1 ALA 46 H 0.01 0.42 -0.32 -0.55 8.40 7.96 1bscA1 ALA 46 HA -0.01 0.12 0.54 -0.75 4.34 4.23 1bscA1 ALA 46 HB3 -0.04 -0.01 -0.10 -0.04 1.41 1.22 1bscA1 PRO 47 HA -0.01 -0.00 0.57 -0.51 4.44 4.48 1bscA1 PRO 47 HB2 -0.02 -0.03 0.06 -0.04 2.28 2.25 1bscA1 PRO 47 HB3 -0.02 -0.00 0.11 -0.04 2.02 2.07 1bscA1 PRO 47 HG2 -0.00 -0.01 0.01 -0.04 2.03 1.98 1bscA1 PRO 47 HG3 -0.00 0.23 -0.01 -0.04 2.03 2.21 1bscA1 PRO 47 HD2 -0.01 0.07 -0.02 -0.04 3.68 3.68 1bscA1 PRO 47 HD3 0.00 0.11 -0.68 -0.04 3.65 3.03 1bscA1 GLY 48 H -0.03 0.13 0.24 -0.55 8.43 8.23 1bscA1 GLY 48 HA2 -0.06 0.00 0.35 -0.51 4.01 3.79 1bscA1 GLY 48 HA3 -0.05 0.02 0.36 -0.51 4.01 3.83 1bscA1 LYS 49 H -0.05 0.40 -0.25 -0.55 8.42 7.97 1bscA1 LYS 49 HA -0.15 0.31 0.81 -0.75 4.32 4.53 1bscA1 LYS 49 HB2 -0.11 0.04 -0.07 -0.04 1.87 1.69 1bscA1 LYS 49 HB3 -0.14 -0.07 -0.08 -0.04 1.79 1.46 1bscA1 LYS 49 HG2 -0.06 0.13 -0.30 -0.04 1.46 1.19 1bscA1 LYS 49 HG3 -0.06 -0.10 -0.15 -0.04 1.46 1.11 1bscA1 LYS 49 HD2 -0.04 -0.06 -0.21 -0.04 1.69 1.33 1bscA1 LYS 49 HD3 -0.10 0.08 -0.28 -0.04 1.68 1.34 1bscA1 LYS 49 HE2 -0.05 0.14 0.00 -0.04 2.99 3.04 1bscA1 LYS 49 HE3 -0.06 0.04 -0.20 -0.04 2.99 2.72 1bscA1 SER 50 H -0.30 0.60 0.34 -0.55 8.46 8.56 1bscA1 SER 50 HA -0.32 0.07 0.70 -0.75 4.49 4.18 1bscA1 SER 50 HB2 -0.97 0.06 0.01 -0.04 3.95 3.01 1bscA1 SER 50 HB3 -0.28 -0.04 -0.00 -0.04 3.93 3.57 1bscA1 ILE 51 H -0.35 0.08 0.13 -0.55 8.25 7.56 1bscA1 ILE 51 HA -0.15 0.38 0.65 -0.75 4.18 4.31 1bscA1 ILE 51 HB -0.20 -0.06 0.14 -0.04 1.89 1.73 1bscA1 ILE 51 HG12 -0.71 0.00 -0.01 -0.04 1.49 0.73 1bscA1 ILE 51 HG13 -0.78 -0.04 -0.00 -0.04 1.21 0.35 1bscA1 ILE 51 HG23 -0.06 -0.02 -0.11 -0.04 0.93 0.70 1bscA1 ILE 51 HD13 -0.75 0.01 -0.12 -0.04 0.88 -0.02 1bscA1 GLY 52 H 0.08 0.70 0.29 -0.55 8.43 8.96 1bscA1 GLY 52 HA2 0.14 0.02 0.56 -0.51 4.01 4.21 1bscA1 GLY 52 HA3 0.22 0.10 0.42 -0.51 4.01 4.23 1bscA1 GLY 53 H 0.15 0.77 0.38 -0.55 8.43 9.18 1bscA1 GLY 53 HA2 0.19 0.05 0.33 -0.51 4.01 4.07 1bscA1 GLY 53 HA3 0.12 0.15 0.71 -0.51 4.01 4.48 1bscA1 ASP 54 H 0.10 0.03 -0.08 -0.55 8.40 7.90 1bscA1 ASP 54 HA 0.06 0.09 0.62 -0.75 4.63 4.65 1bscA1 ASP 54 HB2 0.11 -0.01 0.06 -0.04 2.71 2.82 1bscA1 ASP 54 HB3 0.08 0.14 0.10 -0.04 2.70 2.98 1bscA1 ILE 55 H 0.04 0.06 0.21 -0.55 8.25 8.01 1bscA1 ILE 55 HA 0.02 0.25 0.63 -0.75 4.18 4.33 1bscA1 ILE 55 HB 0.01 -0.10 0.10 -0.04 1.89 1.86 1bscA1 ILE 55 HG12 0.01 -0.05 0.07 -0.04 1.49 1.48 1bscA1 ILE 55 HG13 -0.01 0.02 0.03 -0.04 1.21 1.22 1bscA1 ILE 55 HG23 0.01 -0.00 -0.25 -0.04 0.93 0.65 1bscA1 ILE 55 HD13 -0.01 0.02 -0.03 -0.04 0.88 0.81 1bscA1 PHE 56 H 0.20 0.73 0.10 -0.55 8.34 8.81 1bscA1 PHE 56 HA -0.03 0.05 0.66 -0.75 4.62 4.55 1bscA1 PHE 56 HB2 0.04 0.02 -0.25 -0.04 3.15 2.92 1bscA1 PHE 56 HB3 0.06 0.03 -0.22 -0.04 3.06 2.88 1bscA1 PHE 56 HD2 -0.16 0.06 -0.16 -0.04 7.28 6.98 1bscA1 PHE 56 HE2 -0.50 0.04 -0.09 -0.04 7.38 6.79 1bscA1 PHE 56 HZ 0.03 0.10 -0.06 -0.04 7.32 7.36 1bscA1 SER 57 H -0.51 0.13 0.07 -0.55 8.46 7.60 1bscA1 SER 57 HA -0.14 0.17 0.42 -0.75 4.49 4.19 1bscA1 SER 57 HB2 -0.17 0.07 0.02 -0.04 3.95 3.83 1bscA1 SER 57 HB3 -0.16 0.06 0.07 -0.04 3.93 3.86 1bscA1 ASN 58 H -1.49 0.06 -0.13 -0.55 8.53 6.42 1bscA1 ASN 58 HA -0.12 -0.02 0.20 -0.75 4.76 4.07 1bscA1 ASN 58 HB2 -0.05 -0.00 -0.39 -0.04 2.88 2.40 1bscA1 ASN 58 HB3 -0.06 0.40 -0.01 -0.04 2.79 3.08 1bscA1 ASN 58 HD21 -0.19 0.41 -0.15 -0.04 7.03 7.06 1bscA1 ASN 58 HD22 0.01 0.03 -0.12 -0.04 7.74 7.61 1bscA1 ARG 59 H -0.31 -0.03 -0.35 -0.55 8.46 7.22 1bscA1 ARG 59 HA -0.10 0.17 0.33 -0.75 4.34 3.98 1bscA1 GLU 60 H -0.08 0.01 -0.24 -0.55 8.60 7.74 1bscA1 GLU 60 HA -0.02 0.16 0.37 -0.75 4.29 4.03 1bscA1 GLY 61 H -0.06 0.51 -0.92 -0.55 8.43 7.41 1bscA1 GLY 61 HA2 -0.07 0.11 0.26 -0.51 4.01 3.80 1bscA1 GLY 61 HA3 -0.04 0.02 0.30 -0.51 4.01 3.77 1bscA1 LYS 62 H -0.04 -0.06 -0.56 -0.55 8.42 7.20 1bscA1 LYS 62 HA -0.05 0.13 0.48 -0.75 4.32 4.13 1bscA1 LYS 62 HB2 0.08 -0.10 -0.10 -0.04 1.87 1.71 1bscA1 LYS 62 HB3 0.13 -0.00 0.01 -0.04 1.79 1.88 1bscA1 LYS 62 HG2 0.05 0.03 0.01 -0.04 1.46 1.51 1bscA1 LYS 62 HG3 0.03 0.13 -0.19 -0.04 1.46 1.40 1bscA1 LYS 62 HD2 0.12 -0.14 -0.00 -0.04 1.69 1.63 1bscA1 LYS 62 HD3 0.31 0.03 -0.03 -0.04 1.68 1.95 1bscA1 LYS 62 HE2 0.09 -0.01 0.07 -0.04 2.99 3.09 1bscA1 LYS 62 HE3 0.07 -0.08 0.06 -0.04 2.99 3.00 1bscA1 LEU 63 H -0.38 0.01 -0.27 -0.55 8.37 7.19 1bscA1 LEU 63 HA -0.73 0.15 0.62 -0.75 4.35 3.64 1bscA1 LEU 63 HB2 -1.14 -0.05 -0.11 -0.04 1.64 0.30 1bscA1 LEU 63 HB3 -1.86 0.09 -0.16 -0.04 1.64 -0.33 1bscA1 LEU 63 HG -1.50 -0.06 -0.25 -0.04 1.64 -0.21 1bscA1 LEU 63 HD13 -1.42 -0.02 -0.17 -0.04 0.93 -0.72 1bscA1 LEU 63 HD23 -1.66 0.02 -0.16 -0.04 0.89 -0.96 1bscA1 PRO 64 HA 0.01 0.00 0.41 -0.51 4.44 4.36 1bscA1 PRO 64 HB2 0.18 0.05 -0.04 -0.04 2.28 2.43 1bscA1 PRO 64 HB3 0.07 0.04 0.07 -0.04 2.02 2.15 1bscA1 PRO 64 HG2 0.36 -0.02 0.02 -0.04 2.03 2.34 1bscA1 PRO 64 HG3 0.19 0.03 0.02 -0.04 2.03 2.23 1bscA1 PRO 64 HD2 -0.83 0.02 0.12 -0.04 3.68 2.94 1bscA1 PRO 64 HD3 -0.29 0.20 0.12 -0.04 3.65 3.64 1bscA1 GLY 65 H 0.06 0.12 0.20 -0.55 8.43 8.26 1bscA1 GLY 65 HA2 0.26 0.13 0.66 -0.51 4.01 4.55 1bscA1 GLY 65 HA3 0.09 0.02 0.30 -0.51 4.01 3.92 1bscA1 LYS 66 H 0.06 0.34 0.16 -0.55 8.42 8.43 1bscA1 LYS 66 HA 0.02 0.04 0.38 -0.75 4.32 4.01 1bscA1 LYS 66 HB2 0.03 0.13 0.20 -0.04 1.87 2.19 1bscA1 LYS 66 HB3 0.01 -0.04 -0.21 -0.04 1.79 1.50 1bscA1 LYS 66 HG2 -0.02 0.20 -0.34 -0.04 1.46 1.27 1bscA1 LYS 66 HG3 -0.00 -0.08 0.08 -0.04 1.46 1.41 1bscA1 SER 67 H -0.00 0.16 0.14 -0.55 8.46 8.21 1bscA1 SER 67 HA -0.01 0.02 0.50 -0.75 4.49 4.24 1bscA1 SER 67 HB2 -0.01 0.03 0.06 -0.04 3.95 3.99 1bscA1 SER 67 HB3 -0.00 0.01 0.13 -0.04 3.93 4.03 1bscA1 GLY 68 H -0.03 0.15 0.24 -0.55 8.43 8.24 1bscA1 GLY 68 HA2 -0.05 0.01 0.33 -0.51 4.01 3.79 1bscA1 GLY 68 HA3 -0.05 0.13 0.55 -0.51 4.01 4.14 1bscA1 ARG 69 H -0.06 0.46 -0.10 -0.55 8.46 8.21 1bscA1 ARG 69 HA -0.21 0.09 0.89 -0.75 4.34 4.36 1bscA1 ARG 69 HB2 -0.14 -0.01 -0.11 -0.04 1.90 1.60 1bscA1 ARG 69 HB3 -0.07 0.15 0.17 -0.04 1.80 2.01 1bscA1 ARG 69 HG2 -0.57 0.01 -0.39 -0.04 1.67 0.68 1bscA1 ARG 69 HG3 -0.58 -0.22 0.02 -0.04 1.67 0.85 1bscA1 ARG 69 HD2 0.06 -0.04 -0.14 -0.04 3.22 3.05 1bscA1 ARG 69 HD3 -0.24 0.11 -0.10 -0.04 3.22 2.94 1bscA1 THR 70 H -0.34 0.06 0.27 -0.55 8.28 7.73 1bscA1 THR 70 HA -0.10 0.22 0.92 -0.75 4.39 4.67 1bscA1 THR 70 HB -0.23 -0.03 -0.03 -0.04 4.32 3.99 1bscA1 THR 70 HG23 -0.07 0.04 -0.11 -0.04 1.22 1.04 1bscA1 TRP 71 H 0.14 0.22 0.19 -0.55 7.97 7.98 1bscA1 TRP 71 HA -0.17 0.33 1.06 -0.75 4.62 5.09 1bscA1 TRP 71 HB2 0.08 0.13 0.04 -0.04 3.23 3.44 1bscA1 TRP 71 HB3 0.01 -0.02 -0.06 -0.04 3.23 3.12 1bscA1 TRP 71 HD1 -0.05 0.04 -0.19 -0.04 7.22 6.98 1bscA1 TRP 71 HE1 -0.08 0.25 -0.21 -0.04 10.20 10.12 1bscA1 TRP 71 HE3 -0.09 0.02 -0.38 -0.04 7.59 7.09 1bscA1 TRP 71 HZ2 -0.08 0.26 -0.08 -0.04 7.44 7.50 1bscA1 TRP 71 HZ3 0.18 0.11 -0.35 -0.04 7.13 7.03 1bscA1 TRP 71 HH2 0.20 -0.03 -0.17 -0.04 7.19 7.15 1bscA1 ARG 72 H -0.23 0.71 0.40 -0.55 8.46 8.79 1bscA1 ARG 72 HA -0.07 0.20 0.88 -0.75 4.34 4.59 1bscA1 ARG 72 HB2 -1.36 0.01 -0.02 -0.04 1.90 0.49 1bscA1 ARG 72 HB3 -0.28 -0.05 0.00 -0.04 1.80 1.44 1bscA1 ARG 72 HG2 -0.08 -0.00 -0.28 -0.04 1.67 1.27 1bscA1 ARG 72 HG3 -0.21 -0.06 -0.44 -0.04 1.67 0.92 1bscA1 ARG 72 HD2 -0.07 0.01 -0.13 -0.04 3.22 2.98 1bscA1 ARG 72 HD3 0.03 0.02 -0.08 -0.04 3.22 3.15 1bscA1 GLU 73 H 0.02 0.49 0.22 -0.55 8.60 8.79 1bscA1 GLU 73 HA 0.15 0.45 1.00 -0.75 4.29 5.14 1bscA1 GLU 73 HB2 0.21 0.01 0.05 -0.04 2.09 2.31 1bscA1 GLU 73 HB3 0.14 -0.03 -0.14 -0.04 1.99 1.92 1bscA1 GLU 73 HG2 0.20 0.11 -0.17 -0.04 2.34 2.45 1bscA1 GLU 73 HG3 0.17 -0.12 -0.19 -0.04 2.34 2.16 1bscA1 ALA 74 H 0.18 0.50 0.34 -0.55 8.40 8.87 1bscA1 ALA 74 HA 0.13 0.02 0.81 -0.75 4.34 4.54 1bscA1 ALA 74 HB3 -0.11 0.03 0.02 -0.04 1.41 1.31 1bscA1 ASP 75 H 0.19 0.73 0.36 -0.55 8.40 9.14 1bscA1 ASP 75 HA 0.04 0.09 0.57 -0.75 4.63 4.58 1bscA1 ASP 75 HB2 -0.01 -0.00 0.16 -0.04 2.71 2.82 1bscA1 ASP 75 HB3 -0.01 0.00 -0.00 -0.04 2.70 2.65 1bscA1 ILE 76 H -0.05 0.67 0.33 -0.55 8.25 8.65 1bscA1 ILE 76 HA -0.09 0.24 0.91 -0.75 4.18 4.49 1bscA1 ILE 76 HB -0.54 -0.04 -0.21 -0.04 1.89 1.06 1bscA1 ILE 76 HG12 -0.07 0.05 -0.46 -0.04 1.49 0.97 1bscA1 ILE 76 HG13 -0.32 -0.03 -0.31 -0.04 1.21 0.51 1bscA1 ILE 76 HG23 -1.28 0.00 -0.14 -0.04 0.93 -0.53 1bscA1 ILE 76 HD13 -0.10 0.00 -0.40 -0.04 0.88 0.33 1bscA1 ASN 77 H -0.14 0.81 0.33 -0.55 8.53 8.98 1bscA1 ASN 77 HA -0.09 0.05 0.32 -0.75 4.76 4.29 1bscA1 ASN 77 HB2 -0.09 0.24 -0.09 -0.04 2.88 2.89 1bscA1 ASN 77 HB3 -0.05 -0.01 0.21 -0.04 2.79 2.90 1bscA1 ASN 77 HD21 0.01 -0.05 -0.01 -0.04 7.03 6.94 1bscA1 ASN 77 HD22 -0.03 0.03 -0.05 -0.04 7.74 7.65 1bscA1 TYR 78 H 0.04 0.08 -0.40 -0.55 8.29 7.46 1bscA1 TYR 78 HA -0.06 0.08 0.62 -0.75 4.56 4.44 1bscA1 TYR 78 HB2 -0.08 -0.07 -0.06 -0.04 3.06 2.81 1bscA1 TYR 78 HB3 -0.13 0.04 -0.04 -0.04 2.98 2.80 1bscA1 TYR 78 HD2 -0.09 0.04 -0.18 -0.04 7.15 6.88 1bscA1 TYR 78 HE2 -0.06 0.19 -0.46 -0.04 6.85 6.48 1bscA1 THR 79 H -0.69 0.06 0.19 -0.55 8.28 7.29 1bscA1 THR 79 HA -0.29 0.23 0.81 -0.75 4.39 4.38 1bscA1 THR 79 HB -0.18 -0.00 0.03 -0.04 4.32 4.13 1bscA1 THR 79 HG23 -0.13 0.02 -0.21 -0.04 1.22 0.86 1bscA1 SER 80 H -0.65 0.27 0.26 -0.55 8.46 7.79 1bscA1 SER 80 HA -0.28 0.05 0.57 -0.75 4.49 4.07 1bscA1 SER 80 HB2 -0.08 -0.06 0.11 -0.04 3.95 3.87 1bscA1 SER 80 HB3 -0.15 0.14 -0.17 -0.04 3.93 3.71 1bscA1 GLY 81 H 0.01 0.09 0.18 -0.55 8.43 8.15 1bscA1 GLY 81 HA2 -0.01 0.14 0.41 -0.51 4.01 4.03 1bscA1 GLY 81 HA3 0.07 0.11 0.74 -0.51 4.01 4.43 1bscA1 PHE 82 H 0.32 0.10 0.19 -0.55 8.34 8.40 1bscA1 PHE 82 HA 0.22 -0.05 0.58 -0.75 4.62 4.62 1bscA1 PHE 82 HB2 0.11 -0.00 0.13 -0.04 3.15 3.35 1bscA1 PHE 82 HB3 0.14 0.10 0.06 -0.04 3.06 3.33 1bscA1 PHE 82 HD2 0.10 -0.02 0.10 -0.04 7.28 7.42 1bscA1 PHE 82 HE2 0.05 0.03 -0.00 -0.04 7.38 7.41 1bscA1 PHE 82 HZ 0.04 0.17 -0.04 -0.04 7.32 7.45 1bscA1 ARG 83 H 0.36 0.02 0.16 -0.55 8.46 8.45 1bscA1 ARG 83 HA 0.18 0.02 0.36 -0.75 4.34 4.15 1bscA1 ARG 83 HB2 0.23 -0.01 0.10 -0.04 1.90 2.18 1bscA1 ARG 83 HB3 0.08 0.05 0.10 -0.04 1.80 2.00 1bscA1 ARG 83 HG2 -0.29 0.01 0.04 -0.04 1.67 1.38 1bscA1 ARG 83 HG3 0.07 -0.05 0.09 -0.04 1.67 1.73 1bscA1 ARG 83 HD2 -0.19 -0.04 0.01 -0.04 3.22 2.97 1bscA1 ARG 83 HD3 0.30 -0.00 0.03 -0.04 3.22 3.51 1bscA1 ASN 84 H 0.15 0.04 0.14 -0.55 8.53 8.31 1bscA1 ASN 84 HA 0.11 0.21 0.69 -0.75 4.76 5.02 1bscA1 ASN 84 HB2 0.03 -0.12 0.24 -0.04 2.88 2.99 1bscA1 ASN 84 HB3 0.09 0.12 0.11 -0.04 2.79 3.06 1bscA1 ASN 84 HD21 0.01 0.51 0.07 -0.04 7.03 7.58 1bscA1 ASN 84 HD22 0.03 0.03 0.01 -0.04 7.74 7.76 1bscA1 SER 85 H -0.04 0.18 0.15 -0.55 8.46 8.21 1bscA1 SER 85 HA -0.81 0.22 0.74 -0.75 4.49 3.88 1bscA1 SER 85 HB2 -0.25 -0.21 -0.02 -0.04 3.95 3.43 1bscA1 SER 85 HB3 -0.04 0.07 -0.01 -0.04 3.93 3.90 1bscA1 ASP 86 H -0.08 0.09 -0.08 -0.55 8.40 7.78 1bscA1 ASP 86 HA 0.00 0.26 0.95 -0.75 4.63 5.09 1bscA1 ASP 86 HB2 -0.06 0.21 0.19 -0.04 2.71 3.01 1bscA1 ASP 86 HB3 0.06 -0.01 -0.02 -0.04 2.70 2.69 1bscA1 ARG 87 H 0.08 0.68 0.48 -0.55 8.46 9.14 1bscA1 ARG 87 HA 0.04 0.26 1.08 -0.75 4.34 4.97 1bscA1 ARG 87 HB2 -0.07 -0.09 -0.09 -0.04 1.90 1.62 1bscA1 ARG 87 HB3 0.08 0.03 0.01 -0.04 1.80 1.88 1bscA1 ARG 87 HG2 -0.22 -0.13 -0.86 -0.04 1.67 0.42 1bscA1 ARG 87 HG3 -0.64 -0.05 -0.21 -0.04 1.67 0.73 1bscA1 ARG 87 HD2 0.16 -0.05 -0.19 -0.04 3.22 3.10 1bscA1 ARG 87 HD3 0.03 0.05 -0.22 -0.04 3.22 3.03 1bscA1 VAL 88 H 0.16 0.61 0.38 -0.55 8.24 8.83 1bscA1 VAL 88 HA 0.32 0.24 1.06 -0.75 4.13 5.00 1bscA1 VAL 88 HB 0.27 0.08 0.04 -0.04 2.12 2.47 1bscA1 VAL 88 HG13 0.29 -0.01 -0.08 -0.04 0.97 1.14 1bscA1 VAL 88 HG23 0.18 0.00 -0.15 -0.04 0.95 0.94 1bscA1 LEU 89 H 0.30 0.65 0.28 -0.55 8.37 9.06 1bscA1 LEU 89 HA 0.17 0.32 0.95 -0.75 4.35 5.04 1bscA1 LEU 89 HB2 0.11 -0.06 0.02 -0.04 1.64 1.67 1bscA1 LEU 89 HB3 -0.03 0.03 -0.07 -0.04 1.64 1.53 1bscA1 LEU 89 HG -0.47 -0.02 -0.17 -0.04 1.64 0.94 1bscA1 LEU 89 HD13 -0.56 0.02 -0.12 -0.04 0.93 0.23 1bscA1 LEU 89 HD23 0.20 0.01 -0.44 -0.04 0.89 0.61 1bscA1 TYR 90 H -0.00 0.59 0.29 -0.55 8.29 8.62 1bscA1 TYR 90 HA 0.24 0.38 1.08 -0.75 4.56 5.50 1bscA1 TYR 90 HB2 0.04 0.11 -0.04 -0.04 3.06 3.14 1bscA1 TYR 90 HB3 0.18 -0.05 -0.12 -0.04 2.98 2.95 1bscA1 TYR 90 HD2 -0.08 0.05 -0.32 -0.04 7.15 6.76 1bscA1 TYR 90 HE2 0.03 0.01 -0.30 -0.04 6.85 6.54 1bscA1 SER 91 H -0.25 0.39 0.25 -0.55 8.46 8.31 1bscA1 SER 91 HA -0.96 0.46 1.05 -0.75 4.49 4.30 1bscA1 SER 91 HB2 -1.00 -0.10 0.16 -0.04 3.95 2.96 1bscA1 SER 91 HB3 -2.36 0.10 -0.01 -0.04 3.93 1.62 1bscA1 SER 92 H -0.63 0.17 0.32 -0.55 8.46 7.77 1bscA1 SER 92 HA -0.61 0.14 0.46 -0.75 4.49 3.72 1bscA1 SER 92 HB2 -0.24 0.10 0.16 -0.04 3.95 3.93 1bscA1 SER 92 HB3 -0.30 -0.00 0.21 -0.04 3.93 3.80 1bscA1 ASP 93 H -0.49 -0.04 -0.23 -0.55 8.40 7.09 1bscA1 ASP 93 HA -0.16 0.28 0.73 -0.75 4.63 4.72 1bscA1 ASP 93 HB2 -0.04 0.05 0.11 -0.04 2.71 2.79 1bscA1 ASP 93 HB3 -0.13 0.04 -0.05 -0.04 2.70 2.52 1bscA1 TRP 94 H -0.91 0.42 -0.56 -0.55 7.97 6.37 1bscA1 TRP 94 HA 0.06 0.10 0.24 -0.75 4.62 4.26 1bscA1 TRP 94 HB2 0.04 0.14 0.03 -0.04 3.23 3.39 1bscA1 TRP 94 HB3 0.07 -0.08 0.13 -0.04 3.23 3.31 1bscA1 TRP 94 HD1 -0.03 -0.02 -0.24 -0.04 7.22 6.89 1bscA1 TRP 94 HE1 -0.16 -0.01 0.01 -0.04 10.20 9.99 1bscA1 TRP 94 HE3 0.09 -0.12 -0.19 -0.04 7.59 7.33 1bscA1 TRP 94 HZ2 0.09 0.03 0.02 -0.04 7.44 7.54 1bscA1 TRP 94 HZ3 -0.08 -0.14 -0.19 -0.04 7.13 6.68 1bscA1 TRP 94 HH2 0.14 0.02 -0.31 -0.04 7.19 7.00 1bscA1 LEU 95 H -0.15 -0.11 -0.12 -0.55 8.37 7.44 1bscA1 LEU 95 HA 0.13 0.21 0.67 -0.75 4.35 4.60 1bscA1 LEU 95 HB2 0.21 -0.09 -0.00 -0.04 1.64 1.71 1bscA1 LEU 95 HB3 0.31 0.05 0.01 -0.04 1.64 1.96 1bscA1 LEU 95 HG -0.00 -0.06 -0.11 -0.04 1.64 1.43 1bscA1 LEU 95 HD13 0.30 0.01 -0.07 -0.04 0.93 1.13 1bscA1 LEU 95 HD23 0.10 0.03 -0.05 -0.04 0.89 0.94 1bscA1 ILE 96 H 0.06 0.50 0.22 -0.55 8.25 8.48 1bscA1 ILE 96 HA 0.33 0.29 1.17 -0.75 4.18 5.22 1bscA1 ILE 96 HB 0.09 -0.16 0.07 -0.04 1.89 1.85 1bscA1 ILE 96 HG12 0.18 0.08 -0.14 -0.04 1.49 1.57 1bscA1 ILE 96 HG13 0.14 -0.01 -0.05 -0.04 1.21 1.25 1bscA1 ILE 96 HG23 0.21 0.01 -0.09 -0.04 0.93 1.01 1bscA1 ILE 96 HD13 0.30 0.02 -0.20 -0.04 0.88 0.96 1bscA1 TYR 97 H 0.40 0.75 0.41 -0.55 8.29 9.30 1bscA1 TYR 97 HA 0.10 0.17 1.19 -0.75 4.56 5.26 1bscA1 TYR 97 HB2 -0.01 0.00 0.00 -0.04 3.06 3.02 1bscA1 TYR 97 HB3 0.10 -0.02 -0.04 -0.04 2.98 2.99 1bscA1 TYR 97 HD2 0.22 -0.03 -0.42 -0.04 7.15 6.88 1bscA1 TYR 97 HE2 0.20 0.00 -0.11 -0.04 6.85 6.90 1bscA1 LYS 98 H 0.18 0.73 0.44 -0.55 8.42 9.22 1bscA1 LYS 98 HA 0.18 0.28 1.18 -0.75 4.32 5.21 1bscA1 LYS 98 HB2 -0.51 0.03 0.14 -0.04 1.87 1.49 1bscA1 LYS 98 HB3 -0.18 -0.02 -0.08 -0.04 1.79 1.47 1bscA1 LYS 98 HG2 -0.23 0.06 -0.04 -0.04 1.46 1.21 1bscA1 LYS 98 HG3 -0.21 -0.06 -0.25 -0.04 1.46 0.90 1bscA1 LYS 98 HD2 -0.90 -0.02 -0.15 -0.04 1.69 0.58 1bscA1 LYS 98 HD3 -1.74 -0.03 -0.05 -0.04 1.68 -0.18 1bscA1 LYS 98 HE2 -0.40 0.02 -0.06 -0.04 2.99 2.50 1bscA1 LYS 98 HE3 -0.28 0.01 -0.08 -0.04 2.99 2.60 1bscA1 THR 99 H 0.08 0.66 0.39 -0.55 8.28 8.87 1bscA1 THR 99 HA -0.21 0.30 0.91 -0.75 4.39 4.63 1bscA1 THR 99 HB -0.80 0.14 -0.01 -0.04 4.32 3.62 1bscA1 THR 99 HG23 -0.28 0.02 0.02 -0.04 1.22 0.95 1bscA1 THR 100 H -0.14 0.21 0.19 -0.55 8.28 7.99 1bscA1 THR 100 HA -0.00 0.15 0.81 -0.75 4.39 4.59 1bscA1 THR 100 HB 0.01 0.02 0.15 -0.04 4.32 4.47 1bscA1 THR 100 HG23 0.02 0.00 -0.08 -0.04 1.22 1.12 1bscA1 ASP 101 H -0.19 -0.04 0.08 -0.55 8.40 7.70 1bscA1 ASP 101 HA -0.05 0.27 0.90 -0.75 4.63 5.00 1bscA1 ASP 101 HB2 -0.03 0.09 0.21 -0.04 2.71 2.94 1bscA1 ASP 101 HB3 -0.06 0.08 -0.05 -0.04 2.70 2.63 1bscA1 HIS 102 H -0.35 0.54 0.01 -0.55 8.41 8.08 1bscA1 HIS 102 HA -0.37 0.10 0.30 -0.75 4.63 3.90 1bscA1 HIS 102 HB2 -0.01 0.10 -0.28 -0.04 3.26 3.03 1bscA1 HIS 102 HB3 0.10 0.02 0.28 -0.04 3.20 3.55 1bscA1 HIS 102 HD2 0.24 -0.03 -0.05 -0.04 6.97 7.08 1bscA1 HIS 102 HE1 0.04 0.04 -0.21 -0.04 7.75 7.58 1bscA1 TYR 103 H -0.48 0.04 -0.08 -0.55 8.29 7.22 1bscA1 TYR 103 HA -0.68 0.02 0.13 -0.75 4.56 3.27 1bscA1 TYR 103 HB2 0.18 0.15 0.04 -0.04 3.06 3.39 1bscA1 TYR 103 HB3 0.32 -0.04 0.04 -0.04 2.98 3.26 1bscA1 TYR 103 HD2 0.03 0.17 -0.31 -0.04 7.15 7.00 1bscA1 TYR 103 HE2 0.16 0.02 -0.13 -0.04 6.85 6.86 1bscA1 GLN 104 H -0.13 0.08 -0.61 -0.55 8.47 7.25 1bscA1 GLN 104 HA 0.01 0.12 0.51 -0.75 4.36 4.25 1bscA1 GLN 104 HB2 -0.07 -0.11 0.07 -0.04 2.15 2.01 1bscA1 GLN 104 HB3 -0.02 -0.01 0.02 -0.04 2.02 1.98 1bscA1 GLN 104 HG2 0.05 -0.01 -0.01 -0.04 2.40 2.39 1bscA1 GLN 104 HG3 0.03 0.50 0.10 -0.04 2.39 2.97 1bscA1 GLN 104 HE21 0.01 -0.05 0.03 -0.04 6.97 6.91 1bscA1 GLN 104 HE22 0.02 0.10 0.10 -0.04 7.69 7.86 1bscA1 THR 105 H -0.29 -0.04 0.01 -0.55 8.28 7.42 1bscA1 THR 105 HA -0.10 0.17 0.75 -0.75 4.39 4.46 1bscA1 THR 105 HB -0.10 -0.08 0.01 -0.04 4.32 4.10 1bscA1 THR 105 HG23 -0.06 0.00 -0.09 -0.04 1.22 1.03 1bscA1 PHE 106 H 0.11 0.28 0.16 -0.55 8.34 8.34 1bscA1 PHE 106 HA -0.01 0.37 1.02 -0.75 4.62 5.24 1bscA1 PHE 106 HB2 -0.13 0.06 -0.08 -0.04 3.15 2.97 1bscA1 PHE 106 HB3 -0.02 -0.04 -0.08 -0.04 3.06 2.88 1bscA1 PHE 106 HD2 -0.09 0.05 -0.31 -0.04 7.28 6.88 1bscA1 PHE 106 HE2 -0.10 0.03 -0.22 -0.04 7.38 7.05 1bscA1 PHE 106 HZ -0.07 -0.03 -0.13 -0.04 7.32 7.04 1bscA1 THR 107 H 0.26 0.45 0.33 -0.55 8.28 8.77 1bscA1 THR 107 HA 0.18 0.14 0.79 -0.75 4.39 4.75 1bscA1 THR 107 HB -0.01 -0.04 0.02 -0.04 4.32 4.25 1bscA1 THR 107 HG23 0.00 0.05 0.02 -0.04 1.22 1.25 1bscA1 LYS 108 H 0.05 0.16 0.17 -0.55 8.42 8.25 1bscA1 LYS 108 HA -0.75 0.13 0.77 -0.75 4.32 3.72 1bscA1 LYS 108 HB2 -0.29 0.01 0.13 -0.04 1.87 1.68 1bscA1 LYS 108 HB3 -0.09 -0.01 0.15 -0.04 1.79 1.80 1bscA1 LYS 108 HG2 -0.17 -0.04 -0.22 -0.04 1.46 0.99 1bscA1 LYS 108 HG3 -0.42 0.09 0.09 -0.04 1.46 1.18 1bscA1 LYS 108 HD2 -0.03 0.00 0.01 -0.04 1.69 1.63 1bscA1 LYS 108 HD3 -0.04 -0.01 -0.03 -0.04 1.68 1.56 1bscA1 LYS 108 HE2 0.00 0.01 -0.01 -0.04 2.99 2.94 1bscA1 LYS 108 HE3 -0.04 -0.11 -0.04 -0.04 2.99 2.76 1bscA1 ILE 109 H -0.20 0.63 0.43 -0.55 8.25 8.57 1bscA1 ILE 109 HA -0.06 0.22 1.03 -0.75 4.18 4.61 1bscA1 ILE 109 HB -0.01 -0.04 0.00 -0.04 1.89 1.80 1bscA1 ILE 109 HG12 0.02 -0.02 -0.31 -0.04 1.49 1.14 1bscA1 ILE 109 HG13 0.04 0.05 -0.23 -0.04 1.21 1.03 1bscA1 ILE 109 HG23 -0.11 -0.00 -0.20 -0.04 0.93 0.58 1bscA1 ILE 109 HD13 0.09 -0.02 -0.16 -0.04 0.88 0.75 1bscA1 ARG 110 H -0.09 0.33 0.21 -0.55 8.46 8.36 1bscA1 ARG 110 HA 0.00 0.21 0.47 -0.75 4.34 4.27 1bscA1 ARG 110 HB2 0.07 -0.06 0.04 -0.04 1.90 1.91 1bscA1 ARG 110 HB3 0.06 0.12 0.08 -0.04 1.80 2.01 1bscA1 ARG 110 HG2 0.04 -0.02 -0.53 -0.04 1.67 1.12 1bscA1 ARG 110 HG3 0.06 -0.00 -0.16 -0.04 1.67 1.52 1bscA1 ARG 110 HD2 0.03 0.02 -0.00 -0.04 3.22 3.23 1bscA1 ARG 110 HD3 0.02 0.09 0.12 -0.04 3.22 3.41