============================================================================= 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 7 1.000 90.265 26.629 50.337 -99.200 -91.000 TYR 13 0.840 78.813 30.363 40.830 -99.200 -91.000 TYR 17 0.840 78.311 34.396 38.716 -99.200 -91.000 HIS 18 0.900 75.407 38.713 46.384 -99.200 -91.000 TYR 24 0.840 80.318 23.383 46.491 -99.200 -91.000 TRP 35 1.040 77.484 11.221 51.870 -99.200 -91.000 TRP6 35 1.020 77.527 12.906 53.533 -99.200 -91.000 PHE 56 1.000 81.256 27.440 60.680 -99.200 -91.000 TRP 71 1.040 79.365 33.776 59.896 -99.200 -91.000 TRP6 71 1.020 81.159 34.504 58.546 -99.200 -91.000 TYR 78 0.840 84.196 14.721 48.096 -99.200 -91.000 PHE 82 1.000 85.828 6.969 53.910 -99.200 -91.000 TYR 90 0.840 78.287 30.356 51.670 -99.200 -91.000 TRP 94 1.040 76.804 38.316 49.816 -99.200 -91.000 TRP6 94 1.020 76.197 36.061 49.450 -99.200 -91.000 TYR 97 0.840 86.848 35.443 57.807 -99.200 -91.000 HIS 102 0.900 87.318 18.469 60.964 -99.200 -91.000 TYR 103 0.840 84.818 22.951 60.062 -99.200 -91.000 PHE 106 1.000 87.192 28.845 60.960 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x1uB1 ALA 1 HA -0.03 -0.07 0.14 -0.75 4.34 3.63 1x1uB1 ALA 1 HB3 -0.05 0.00 -0.06 -0.04 1.41 1.27 1x1uB1 GLN 2 H -0.05 0.11 0.06 -0.55 8.47 8.04 1x1uB1 GLN 2 HA -0.04 0.08 0.64 -0.75 4.36 4.29 1x1uB1 GLN 2 HB2 -0.05 -0.00 0.12 -0.04 2.15 2.18 1x1uB1 GLN 2 HB3 -0.05 -0.05 -0.03 -0.04 2.02 1.85 1x1uB1 GLN 2 HG2 -0.03 0.01 -0.00 -0.04 2.40 2.34 1x1uB1 GLN 2 HG3 -0.03 0.00 -0.04 -0.04 2.39 2.28 1x1uB1 GLN 2 HE21 -0.02 0.00 -0.01 -0.04 6.97 6.90 1x1uB1 GLN 2 HE22 -0.02 0.02 -0.02 -0.04 7.69 7.63 1x1uB1 VAL 3 H -0.06 0.21 0.17 -0.55 8.24 8.02 1x1uB1 VAL 3 HA -0.12 0.19 0.94 -0.75 4.13 4.39 1x1uB1 VAL 3 HB -0.07 -0.01 0.02 -0.04 2.12 2.02 1x1uB1 VAL 3 HG13 -0.11 -0.04 -0.26 -0.04 0.97 0.52 1x1uB1 VAL 3 HG23 -0.09 0.07 -0.29 -0.04 0.95 0.59 1x1uB1 ILE 4 H -0.13 0.34 0.01 -0.55 8.25 7.92 1x1uB1 ILE 4 HA -0.03 0.12 0.76 -0.75 4.18 4.26 1x1uB1 ILE 4 HB -0.10 0.01 0.13 -0.04 1.89 1.89 1x1uB1 ILE 4 HG12 -0.09 -0.08 -0.44 -0.04 1.49 0.84 1x1uB1 ILE 4 HG13 -0.17 0.02 -0.06 -0.04 1.21 0.96 1x1uB1 ILE 4 HG23 0.02 0.01 -0.17 -0.04 0.93 0.75 1x1uB1 ILE 4 HD13 0.02 0.04 -0.02 -0.04 0.88 0.88 1x1uB1 ASN 5 H -0.04 0.11 0.05 -0.55 8.53 8.11 1x1uB1 ASN 5 HA 0.06 0.31 0.89 -0.75 4.76 5.27 1x1uB1 ASN 5 HB2 -0.05 -0.07 0.19 -0.04 2.88 2.91 1x1uB1 ASN 5 HB3 -0.13 0.15 -0.16 -0.04 2.79 2.60 1x1uB1 ASN 5 HD21 -0.08 -0.01 -0.19 -0.04 7.03 6.71 1x1uB1 ASN 5 HD22 -0.08 0.46 -0.07 -0.04 7.74 8.01 1x1uB1 THR 6 H -0.01 0.05 0.09 -0.55 8.28 7.86 1x1uB1 THR 6 HA -0.15 0.22 0.80 -0.75 4.39 4.50 1x1uB1 THR 6 HB 0.02 0.02 0.14 -0.04 4.32 4.46 1x1uB1 THR 6 HG23 -0.02 0.04 0.02 -0.04 1.22 1.22 1x1uB1 PHE 7 H -0.12 0.20 0.13 -0.55 8.34 8.00 1x1uB1 PHE 7 HA 0.05 0.13 0.33 -0.75 4.62 4.37 1x1uB1 PHE 7 HB2 0.03 -0.04 0.13 -0.04 3.15 3.23 1x1uB1 PHE 7 HB3 0.04 0.09 -0.04 -0.04 3.06 3.10 1x1uB1 PHE 7 HD2 0.03 0.01 0.00 -0.04 7.28 7.28 1x1uB1 PHE 7 HE2 0.01 0.12 -0.07 -0.04 7.38 7.40 1x1uB1 PHE 7 HZ -0.01 0.05 -0.01 -0.04 7.32 7.30 1x1uB1 ASP 8 H 0.18 0.10 -0.09 -0.55 8.40 8.03 1x1uB1 ASP 8 HA 0.11 0.15 0.39 -0.75 4.63 4.53 1x1uB1 ASP 8 HB2 0.08 -0.05 0.08 -0.04 2.71 2.78 1x1uB1 ASP 8 HB3 0.07 0.08 -0.02 -0.04 2.70 2.79 1x1uB1 GLY 9 H 0.07 -0.02 -0.25 -0.55 8.43 7.69 1x1uB1 GLY 9 HA2 0.08 0.12 0.37 -0.51 4.01 4.07 1x1uB1 GLY 9 HA3 0.06 -0.02 0.28 -0.51 4.01 3.82 1x1uB1 VAL 10 H 0.08 0.61 -0.20 -0.55 8.24 8.18 1x1uB1 VAL 10 HA 0.09 0.08 0.41 -0.75 4.13 3.96 1x1uB1 VAL 10 HB 0.06 0.06 -0.05 -0.04 2.12 2.14 1x1uB1 VAL 10 HG13 -0.10 -0.00 -0.14 -0.04 0.97 0.70 1x1uB1 VAL 10 HG23 0.12 0.01 -0.17 -0.04 0.95 0.86 1x1uB1 ALA 11 H 0.12 0.55 -0.18 -0.55 8.40 8.33 1x1uB1 ALA 11 HA 0.11 0.03 0.37 -0.75 4.34 4.09 1x1uB1 ALA 11 HB3 0.12 -0.01 0.03 -0.04 1.41 1.50 1x1uB1 ASP 12 H 0.09 0.70 -0.10 -0.55 8.40 8.54 1x1uB1 ASP 12 HA 0.02 0.03 0.44 -0.75 4.63 4.36 1x1uB1 ASP 12 HB2 0.09 0.06 0.16 -0.04 2.71 2.98 1x1uB1 ASP 12 HB3 0.02 -0.03 0.02 -0.04 2.70 2.67 1x1uB1 TYR 13 H 0.22 0.51 -0.14 -0.55 8.29 8.33 1x1uB1 TYR 13 HA 0.22 -0.01 0.35 -0.75 4.56 4.36 1x1uB1 TYR 13 HB2 0.10 0.06 0.15 -0.04 3.06 3.33 1x1uB1 TYR 13 HB3 0.06 0.06 0.13 -0.04 2.98 3.19 1x1uB1 TYR 13 HD2 0.07 0.16 -0.14 -0.04 7.15 7.19 1x1uB1 TYR 13 HE2 -0.14 0.05 -0.29 -0.04 6.85 6.43 1x1uB1 LEU 14 H 0.14 0.60 -0.29 -0.55 8.37 8.29 1x1uB1 LEU 14 HA 0.05 0.07 0.30 -0.75 4.35 4.01 1x1uB1 LEU 14 HB2 0.07 0.11 0.14 -0.04 1.64 1.92 1x1uB1 LEU 14 HB3 0.13 -0.05 -0.12 -0.04 1.64 1.56 1x1uB1 LEU 14 HG -0.07 0.10 -0.05 -0.04 1.64 1.57 1x1uB1 LEU 14 HD13 -0.17 -0.05 -0.21 -0.04 0.93 0.45 1x1uB1 LEU 14 HD23 -0.38 -0.01 -0.29 -0.04 0.89 0.16 1x1uB1 GLN 15 H -0.03 0.42 -0.17 -0.55 8.47 8.15 1x1uB1 GLN 15 HA -0.25 0.12 0.66 -0.75 4.36 4.14 1x1uB1 GLN 15 HB2 -0.05 0.02 0.15 -0.04 2.15 2.23 1x1uB1 GLN 15 HB3 -0.05 -0.03 0.05 -0.04 2.02 1.95 1x1uB1 GLN 15 HG2 0.15 0.04 -0.00 -0.04 2.40 2.54 1x1uB1 GLN 15 HG3 0.08 0.10 0.04 -0.04 2.39 2.58 1x1uB1 GLN 15 HE21 0.09 -0.17 0.08 -0.04 6.97 6.93 1x1uB1 GLN 15 HE22 0.18 0.37 0.12 -0.04 7.69 8.33 1x1uB1 THR 16 H -0.24 0.69 0.06 -0.55 8.28 8.25 1x1uB1 THR 16 HA -0.43 0.01 0.42 -0.75 4.39 3.63 1x1uB1 THR 16 HB -0.73 0.02 0.08 -0.04 4.32 3.65 1x1uB1 THR 16 HG23 -1.15 -0.02 -0.08 -0.04 1.22 -0.07 1x1uB1 TYR 17 H -0.37 0.61 -0.14 -0.55 8.29 7.83 1x1uB1 TYR 17 HA -0.34 0.18 0.90 -0.75 4.56 4.55 1x1uB1 TYR 17 HB2 -0.70 0.12 -0.01 -0.04 3.06 2.43 1x1uB1 TYR 17 HB3 -0.34 -0.05 0.06 -0.04 2.98 2.61 1x1uB1 TYR 17 HD2 -0.84 0.05 0.01 -0.04 7.15 6.32 1x1uB1 TYR 17 HE2 -0.20 -0.04 -0.05 -0.04 6.85 6.51 1x1uB1 HIS 18 H -0.33 0.21 -0.29 -0.55 8.41 7.45 1x1uB1 HIS 18 HA -1.42 0.27 0.42 -0.75 4.63 3.15 1x1uB1 HIS 18 HB2 -0.29 0.08 -0.21 -0.04 3.26 2.80 1x1uB1 HIS 18 HB3 -0.31 -0.08 0.24 -0.04 3.20 3.00 1x1uB1 HIS 18 HD2 -1.17 0.16 0.15 -0.04 6.97 6.07 1x1uB1 HIS 18 HE1 -0.07 -0.07 -0.00 -0.04 7.75 7.56 1x1uB1 LYS 19 H 0.04 0.28 -0.19 -0.55 8.42 7.99 1x1uB1 LYS 19 HA 0.23 0.01 0.45 -0.75 4.32 4.25 1x1uB1 LYS 19 HB2 0.17 -0.07 0.06 -0.04 1.87 1.99 1x1uB1 LYS 19 HB3 0.15 0.17 -0.17 -0.04 1.79 1.90 1x1uB1 LYS 19 HG2 0.13 0.07 -0.30 -0.04 1.46 1.32 1x1uB1 LYS 19 HG3 0.39 0.03 -0.45 -0.04 1.46 1.39 1x1uB1 LYS 19 HD2 0.12 -0.03 -0.08 -0.04 1.69 1.66 1x1uB1 LYS 19 HD3 0.09 0.03 -0.08 -0.04 1.68 1.68 1x1uB1 LYS 19 HE2 -0.01 0.01 -0.08 -0.04 2.99 2.87 1x1uB1 LYS 19 HE3 0.18 -0.05 -0.11 -0.04 2.99 2.96 1x1uB1 LEU 20 H 0.11 0.09 0.06 -0.55 8.37 8.09 1x1uB1 LEU 20 HA -0.05 0.08 0.48 -0.75 4.35 4.11 1x1uB1 LEU 20 HB2 0.01 0.01 0.03 -0.04 1.64 1.65 1x1uB1 LEU 20 HB3 -0.15 0.08 -0.03 -0.04 1.64 1.50 1x1uB1 LEU 20 HG -0.17 -0.01 -0.09 -0.04 1.64 1.32 1x1uB1 LEU 20 HD13 -0.13 -0.02 -0.20 -0.04 0.93 0.53 1x1uB1 LEU 20 HD23 -0.51 0.01 -0.11 -0.04 0.89 0.23 1x1uB1 PRO 21 HA -0.76 0.10 0.37 -0.51 4.44 3.64 1x1uB1 PRO 21 HB2 -0.09 -0.04 0.01 -0.04 2.28 2.13 1x1uB1 PRO 21 HB3 -0.45 -0.00 0.10 -0.04 2.02 1.62 1x1uB1 PRO 21 HG2 -0.09 0.08 0.05 -0.04 2.03 2.04 1x1uB1 PRO 21 HG3 -0.87 0.06 0.04 -0.04 2.03 1.22 1x1uB1 PRO 21 HD2 0.08 0.08 0.12 -0.04 3.68 3.92 1x1uB1 PRO 21 HD3 -0.13 0.14 0.18 -0.04 3.65 3.81 1x1uB1 ASP 22 H -0.14 0.11 0.12 -0.55 8.40 7.95 1x1uB1 ASP 22 HA 0.01 0.19 0.50 -0.75 4.63 4.57 1x1uB1 ASP 22 HB2 -0.05 -0.04 0.10 -0.04 2.71 2.67 1x1uB1 ASP 22 HB3 -0.03 0.05 0.08 -0.04 2.70 2.76 1x1uB1 ASN 23 H -0.12 -0.04 -0.35 -0.55 8.53 7.48 1x1uB1 ASN 23 HA -0.12 0.19 0.53 -0.75 4.76 4.60 1x1uB1 ASN 23 HB2 -0.25 0.28 0.29 -0.04 2.88 3.16 1x1uB1 ASN 23 HB3 -0.16 0.29 0.22 -0.04 2.79 3.11 1x1uB1 ASN 23 HD21 -0.43 0.27 -0.11 -0.04 7.03 6.73 1x1uB1 ASN 23 HD22 -0.51 0.08 -0.08 -0.04 7.74 7.18 1x1uB1 TYR 24 H 0.05 0.25 -0.73 -0.55 8.29 7.31 1x1uB1 TYR 24 HA -0.06 0.19 1.05 -0.75 4.56 4.98 1x1uB1 TYR 24 HB2 -0.03 0.15 -0.07 -0.04 3.06 3.07 1x1uB1 TYR 24 HB3 -0.01 -0.03 -0.17 -0.04 2.98 2.72 1x1uB1 TYR 24 HD2 -0.07 0.04 -0.33 -0.04 7.15 6.75 1x1uB1 TYR 24 HE2 -0.07 0.10 0.02 -0.04 6.85 6.87 1x1uB1 ILE 25 H 0.04 0.63 0.34 -0.55 8.25 8.70 1x1uB1 ILE 25 HA 0.04 0.13 0.76 -0.75 4.18 4.35 1x1uB1 ILE 25 HB -0.01 -0.11 0.03 -0.04 1.89 1.77 1x1uB1 ILE 25 HG12 -0.11 -0.04 -0.22 -0.04 1.49 1.08 1x1uB1 ILE 25 HG13 -0.08 0.04 -0.16 -0.04 1.21 0.97 1x1uB1 ILE 25 HG23 -0.02 0.03 -0.27 -0.04 0.93 0.63 1x1uB1 ILE 25 HD13 -0.15 0.09 -0.11 -0.04 0.88 0.67 1x1uB1 THR 26 H 0.04 0.15 0.17 -0.55 8.28 8.09 1x1uB1 THR 26 HA 0.05 0.04 0.44 -0.75 4.39 4.16 1x1uB1 THR 26 HB 0.07 -0.10 0.14 -0.04 4.32 4.39 1x1uB1 THR 26 HG23 0.07 0.06 0.02 -0.04 1.22 1.32 1x1uB1 LYS 27 H 0.08 0.14 0.18 -0.55 8.42 8.26 1x1uB1 LYS 27 HA 0.08 0.13 0.39 -0.75 4.32 4.16 1x1uB1 LYS 27 HB2 0.17 -0.01 0.10 -0.04 1.87 2.09 1x1uB1 LYS 27 HB3 0.39 0.06 0.04 -0.04 1.79 2.23 1x1uB1 LYS 27 HG2 0.23 0.03 0.05 -0.04 1.46 1.73 1x1uB1 LYS 27 HG3 0.12 -0.08 0.12 -0.04 1.46 1.58 1x1uB1 LYS 27 HD2 0.15 0.01 0.03 -0.04 1.69 1.84 1x1uB1 LYS 27 HD3 0.23 0.03 0.01 -0.04 1.68 1.92 1x1uB1 LYS 27 HE2 0.20 0.02 -0.02 -0.04 2.99 3.14 1x1uB1 LYS 27 HE3 0.14 -0.04 -0.01 -0.04 2.99 3.04 1x1uB1 SER 28 H 0.10 0.04 -0.14 -0.55 8.46 7.92 1x1uB1 SER 28 HA 0.11 0.13 0.39 -0.75 4.49 4.36 1x1uB1 SER 28 HB2 0.07 -0.01 0.11 -0.04 3.95 4.08 1x1uB1 SER 28 HB3 0.06 -0.05 0.09 -0.04 3.93 3.99 1x1uB1 GLU 29 H 0.06 0.03 -0.16 -0.55 8.60 7.99 1x1uB1 GLU 29 HA 0.05 0.08 0.34 -0.75 4.29 4.01 1x1uB1 GLU 29 HB2 0.02 0.06 0.03 -0.04 2.09 2.16 1x1uB1 GLU 29 HB3 0.03 0.11 0.03 -0.04 1.99 2.11 1x1uB1 GLU 29 HG2 0.04 0.06 0.05 -0.04 2.34 2.45 1x1uB1 GLU 29 HG3 0.05 -0.17 0.09 -0.04 2.34 2.27 1x1uB1 ALA 30 H 0.04 0.49 -0.37 -0.55 8.40 8.02 1x1uB1 ALA 30 HA 0.02 0.13 0.36 -0.75 4.34 4.09 1x1uB1 ALA 30 HB3 -0.16 0.01 -0.03 -0.04 1.41 1.19 1x1uB1 GLN 31 H 0.21 0.48 -0.25 -0.55 8.47 8.36 1x1uB1 GLN 31 HA 0.24 0.08 0.55 -0.75 4.36 4.48 1x1uB1 GLN 31 HB2 0.23 -0.02 0.15 -0.04 2.15 2.46 1x1uB1 GLN 31 HB3 0.13 0.14 0.23 -0.04 2.02 2.48 1x1uB1 GLN 31 HG2 0.06 0.02 -0.08 -0.04 2.40 2.35 1x1uB1 GLN 31 HG3 0.04 0.04 0.09 -0.04 2.39 2.51 1x1uB1 GLN 31 HE21 0.03 -0.04 -0.02 -0.04 6.97 6.90 1x1uB1 GLN 31 HE22 0.03 0.04 -0.05 -0.04 7.69 7.68 1x1uB1 ALA 32 H 0.09 0.40 -0.18 -0.55 8.40 8.17 1x1uB1 ALA 32 HA 0.05 0.03 0.48 -0.75 4.34 4.15 1x1uB1 ALA 32 HB3 0.05 0.02 0.09 -0.04 1.41 1.52 1x1uB1 LEU 33 H 0.08 0.22 -0.41 -0.55 8.37 7.72 1x1uB1 LEU 33 HA 0.04 0.09 0.59 -0.75 4.35 4.33 1x1uB1 LEU 33 HB2 0.06 0.01 0.07 -0.04 1.64 1.74 1x1uB1 LEU 33 HB3 0.04 0.16 0.16 -0.04 1.64 1.96 1x1uB1 LEU 33 HG 0.03 0.05 0.01 -0.04 1.64 1.70 1x1uB1 LEU 33 HD13 -0.00 0.02 -0.01 -0.04 0.93 0.90 1x1uB1 LEU 33 HD23 0.02 0.00 0.03 -0.04 0.89 0.90 1x1uB1 GLY 34 H 0.10 0.24 -0.62 -0.55 8.43 7.60 1x1uB1 GLY 34 HA2 0.06 0.03 0.21 -0.51 4.01 3.79 1x1uB1 GLY 34 HA3 0.06 0.15 0.74 -0.51 4.01 4.46 1x1uB1 TRP 35 H 0.27 0.51 0.13 -0.55 7.97 8.33 1x1uB1 TRP 35 HA -0.01 -0.01 0.28 -0.75 4.62 4.13 1x1uB1 TRP 35 HB2 -0.01 0.13 -0.09 -0.04 3.23 3.22 1x1uB1 TRP 35 HB3 -0.00 -0.05 -0.40 -0.04 3.23 2.73 1x1uB1 TRP 35 HD1 -0.04 -0.01 -0.25 -0.04 7.22 6.88 1x1uB1 TRP 35 HE1 -0.07 -0.04 -0.08 -0.04 10.20 9.97 1x1uB1 TRP 35 HE3 0.00 0.13 -0.11 -0.04 7.59 7.57 1x1uB1 TRP 35 HZ2 -0.03 0.02 0.02 -0.04 7.44 7.41 1x1uB1 TRP 35 HZ3 0.01 -0.04 0.01 -0.04 7.13 7.07 1x1uB1 TRP 35 HH2 0.01 0.01 0.00 -0.04 7.19 7.18 1x1uB1 VAL 36 H -0.22 0.11 0.01 -0.55 8.24 7.59 1x1uB1 VAL 36 HA -0.45 0.21 0.79 -0.75 4.13 3.93 1x1uB1 VAL 36 HB -0.14 -0.08 0.15 -0.04 2.12 2.01 1x1uB1 VAL 36 HG13 -0.15 -0.02 -0.04 -0.04 0.97 0.72 1x1uB1 VAL 36 HG23 -0.07 0.11 -0.17 -0.04 0.95 0.78 1x1uB1 ALA 37 H -1.18 0.26 -0.00 -0.55 8.40 6.94 1x1uB1 ALA 37 HA -0.59 0.01 0.39 -0.75 4.34 3.39 1x1uB1 ALA 37 HB3 -0.46 0.03 0.09 -0.04 1.41 1.04 1x1uB1 SER 38 H -0.16 0.12 -0.15 -0.55 8.46 7.72 1x1uB1 SER 38 HA 0.18 0.09 0.36 -0.75 4.49 4.36 1x1uB1 SER 38 HB2 0.04 0.06 0.12 -0.04 3.95 4.13 1x1uB1 SER 38 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.95 1x1uB1 LYS 39 H -0.10 0.55 -0.43 -0.55 8.42 7.89 1x1uB1 LYS 39 HA 0.06 0.18 0.77 -0.75 4.32 4.57 1x1uB1 LYS 39 HB2 -0.06 -0.05 0.09 -0.04 1.87 1.80 1x1uB1 LYS 39 HB3 -0.02 0.02 0.06 -0.04 1.79 1.81 1x1uB1 LYS 39 HG2 -0.01 0.03 -0.08 -0.04 1.46 1.37 1x1uB1 LYS 39 HG3 -0.07 -0.10 -0.05 -0.04 1.46 1.20 1x1uB1 LYS 39 HD2 -0.03 0.02 0.02 -0.04 1.69 1.65 1x1uB1 LYS 39 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.65 1x1uB1 LYS 39 HE2 -0.05 -0.04 -0.02 -0.04 2.99 2.83 1x1uB1 LYS 39 HE3 -0.02 0.05 -0.02 -0.04 2.99 2.97 1x1uB1 GLY 40 H -0.15 0.41 0.03 -0.55 8.43 8.18 1x1uB1 GLY 40 HA2 -0.25 0.01 0.27 -0.51 4.01 3.53 1x1uB1 GLY 40 HA3 -1.38 0.03 0.29 -0.51 4.01 2.45 1x1uB1 ASN 41 H 0.07 0.10 -0.15 -0.55 8.53 7.99 1x1uB1 ASN 41 HA 0.02 0.25 0.85 -0.75 4.76 5.12 1x1uB1 ASN 41 HB2 0.04 0.03 0.11 -0.04 2.88 3.02 1x1uB1 ASN 41 HB3 0.00 0.11 -0.13 -0.04 2.79 2.73 1x1uB1 ASN 41 HD21 0.06 0.31 0.01 -0.04 7.03 7.37 1x1uB1 ASN 41 HD22 0.04 0.03 -0.02 -0.04 7.74 7.75 1x1uB1 LEU 42 H 0.27 0.17 -0.23 -0.55 8.37 8.03 1x1uB1 LEU 42 HA 0.04 0.06 0.24 -0.75 4.35 3.93 1x1uB1 LEU 42 HB2 -0.47 -0.07 0.00 -0.04 1.64 1.06 1x1uB1 LEU 42 HB3 -0.02 0.02 -0.03 -0.04 1.64 1.57 1x1uB1 LEU 42 HG -0.20 0.21 -0.38 -0.04 1.64 1.22 1x1uB1 LEU 42 HD13 -0.75 -0.01 -0.12 -0.04 0.93 0.01 1x1uB1 LEU 42 HD23 -0.73 -0.02 -0.19 -0.04 0.89 -0.10 1x1uB1 ALA 43 H 0.09 0.02 -0.22 -0.55 8.40 7.74 1x1uB1 ALA 43 HA 0.02 0.18 0.21 -0.75 4.34 3.99 1x1uB1 ALA 43 HB3 -0.00 0.02 0.12 -0.04 1.41 1.51 1x1uB1 ASP 44 H 0.04 0.19 -0.44 -0.55 8.40 7.65 1x1uB1 ASP 44 HA 0.01 0.05 0.43 -0.75 4.63 4.37 1x1uB1 ASP 44 HB2 0.05 0.17 0.13 -0.04 2.71 3.01 1x1uB1 ASP 44 HB3 0.03 0.01 -0.02 -0.04 2.70 2.68 1x1uB1 VAL 45 H 0.06 0.25 -0.14 -0.55 8.24 7.85 1x1uB1 VAL 45 HA 0.03 0.18 0.78 -0.75 4.13 4.37 1x1uB1 VAL 45 HB 0.06 0.25 -0.01 -0.04 2.12 2.39 1x1uB1 VAL 45 HG13 0.08 -0.03 -0.22 -0.04 0.97 0.75 1x1uB1 VAL 45 HG23 0.12 -0.04 -0.29 -0.04 0.95 0.70 1x1uB1 ALA 46 H -0.00 0.22 -0.43 -0.55 8.40 7.64 1x1uB1 ALA 46 HA -0.02 0.12 0.47 -0.75 4.34 4.16 1x1uB1 ALA 46 HB3 -0.06 -0.01 -0.07 -0.04 1.41 1.23 1x1uB1 PRO 47 HA -0.02 -0.03 0.53 -0.51 4.44 4.41 1x1uB1 PRO 47 HB2 -0.03 -0.01 0.05 -0.04 2.28 2.25 1x1uB1 PRO 47 HB3 -0.02 -0.02 0.11 -0.04 2.02 2.04 1x1uB1 PRO 47 HG2 -0.01 -0.03 0.06 -0.04 2.03 2.01 1x1uB1 PRO 47 HG3 -0.01 0.25 0.15 -0.04 2.03 2.37 1x1uB1 PRO 47 HD2 -0.02 0.06 0.03 -0.04 3.68 3.72 1x1uB1 PRO 47 HD3 -0.01 0.14 -0.27 -0.04 3.65 3.48 1x1uB1 GLY 48 H -0.04 0.12 0.22 -0.55 8.43 8.17 1x1uB1 GLY 48 HA2 -0.07 -0.04 0.34 -0.51 4.01 3.72 1x1uB1 GLY 48 HA3 -0.07 0.06 0.38 -0.51 4.01 3.88 1x1uB1 LYS 49 H -0.06 0.45 -0.41 -0.55 8.42 7.85 1x1uB1 LYS 49 HA -0.16 0.37 0.85 -0.75 4.32 4.62 1x1uB1 LYS 49 HB2 -0.10 0.11 -0.03 -0.04 1.87 1.81 1x1uB1 LYS 49 HB3 -0.13 -0.12 -0.07 -0.04 1.79 1.43 1x1uB1 LYS 49 HG2 -0.07 0.15 -0.34 -0.04 1.46 1.16 1x1uB1 LYS 49 HG3 -0.06 -0.09 -0.13 -0.04 1.46 1.13 1x1uB1 LYS 49 HD2 -0.06 -0.08 -0.29 -0.04 1.69 1.21 1x1uB1 LYS 49 HD3 -0.10 0.03 -0.21 -0.04 1.68 1.37 1x1uB1 LYS 49 HE2 -0.04 -0.07 -0.09 -0.04 2.99 2.75 1x1uB1 LYS 49 HE3 -0.04 0.12 -0.03 -0.04 2.99 3.00 1x1uB1 SER 50 H -0.25 0.48 0.36 -0.55 8.46 8.51 1x1uB1 SER 50 HA -0.24 0.06 0.68 -0.75 4.49 4.23 1x1uB1 SER 50 HB2 -0.61 0.05 -0.03 -0.04 3.95 3.33 1x1uB1 SER 50 HB3 -0.06 -0.07 0.02 -0.04 3.93 3.77 1x1uB1 ILE 51 H -0.36 0.07 0.13 -0.55 8.25 7.54 1x1uB1 ILE 51 HA -0.18 0.37 0.62 -0.75 4.18 4.23 1x1uB1 ILE 51 HB -0.17 -0.05 0.16 -0.04 1.89 1.78 1x1uB1 ILE 51 HG12 -0.72 -0.01 0.04 -0.04 1.49 0.76 1x1uB1 ILE 51 HG13 -0.60 -0.03 0.02 -0.04 1.21 0.56 1x1uB1 ILE 51 HG23 -0.03 -0.02 -0.08 -0.04 0.93 0.76 1x1uB1 ILE 51 HD13 -1.08 0.02 -0.09 -0.04 0.88 -0.31 1x1uB1 GLY 52 H 0.06 0.41 0.12 -0.55 8.43 8.47 1x1uB1 GLY 52 HA2 0.08 0.05 0.60 -0.51 4.01 4.23 1x1uB1 GLY 52 HA3 0.08 0.12 0.46 -0.51 4.01 4.15 1x1uB1 GLY 53 H 0.12 0.67 0.27 -0.55 8.43 8.95 1x1uB1 GLY 53 HA2 0.24 0.05 0.30 -0.51 4.01 4.09 1x1uB1 GLY 53 HA3 0.12 0.18 0.78 -0.51 4.01 4.58 1x1uB1 ASP 54 H 0.10 0.01 -0.09 -0.55 8.40 7.87 1x1uB1 ASP 54 HA 0.07 0.08 0.48 -0.75 4.63 4.51 1x1uB1 ASP 54 HB2 0.11 0.00 0.07 -0.04 2.71 2.85 1x1uB1 ASP 54 HB3 0.09 0.14 0.07 -0.04 2.70 2.95 1x1uB1 ILE 55 H 0.05 0.07 0.20 -0.55 8.25 8.02 1x1uB1 ILE 55 HA 0.03 0.22 0.60 -0.75 4.18 4.27 1x1uB1 ILE 55 HB 0.02 -0.08 0.15 -0.04 1.89 1.93 1x1uB1 ILE 55 HG12 0.00 0.02 0.05 -0.04 1.49 1.52 1x1uB1 ILE 55 HG13 0.00 0.10 0.07 -0.04 1.21 1.34 1x1uB1 ILE 55 HG23 -0.00 0.01 -0.20 -0.04 0.93 0.70 1x1uB1 ILE 55 HD13 0.03 -0.03 0.12 -0.04 0.88 0.95 1x1uB1 PHE 56 H 0.17 0.76 0.18 -0.55 8.34 8.89 1x1uB1 PHE 56 HA 0.00 0.09 0.77 -0.75 4.62 4.73 1x1uB1 PHE 56 HB2 0.07 0.01 -0.30 -0.04 3.15 2.88 1x1uB1 PHE 56 HB3 0.08 0.01 -0.28 -0.04 3.06 2.83 1x1uB1 PHE 56 HD2 -0.10 0.07 -0.12 -0.04 7.28 7.08 1x1uB1 PHE 56 HE2 -0.43 0.05 -0.10 -0.04 7.38 6.87 1x1uB1 PHE 56 HZ 0.05 0.05 -0.08 -0.04 7.32 7.30 1x1uB1 SER 57 H -0.37 0.17 0.04 -0.55 8.46 7.75 1x1uB1 SER 57 HA -0.20 0.20 0.47 -0.75 4.49 4.20 1x1uB1 SER 57 HB2 -0.28 -0.06 0.03 -0.04 3.95 3.60 1x1uB1 SER 57 HB3 -0.20 0.07 0.03 -0.04 3.93 3.79 1x1uB1 ASN 58 H -2.10 0.02 -0.36 -0.55 8.53 5.54 1x1uB1 ASN 58 HA -0.78 -0.05 0.23 -0.75 4.76 3.42 1x1uB1 ASN 58 HB2 -0.57 0.03 -0.18 -0.04 2.88 2.12 1x1uB1 ASN 58 HB3 -0.36 0.23 -0.35 -0.04 2.79 2.27 1x1uB1 ASN 58 HD21 -0.31 0.39 -0.10 -0.04 7.03 6.97 1x1uB1 ASN 58 HD22 -0.25 0.05 -0.12 -0.04 7.74 7.39 1x1uB1 ARG 59 H -0.44 0.03 -0.18 -0.55 8.46 7.31 1x1uB1 ARG 59 HA -0.18 0.22 0.33 -0.75 4.34 3.95 1x1uB1 ARG 59 HB2 -0.16 -0.02 0.00 -0.04 1.90 1.68 1x1uB1 ARG 59 HB3 -0.13 0.07 0.02 -0.04 1.80 1.73 1x1uB1 ARG 59 HG2 -0.17 0.09 -0.05 -0.04 1.67 1.50 1x1uB1 ARG 59 HG3 -0.32 -0.19 -0.15 -0.04 1.67 0.97 1x1uB1 ARG 59 HD2 -0.18 0.00 -0.03 -0.04 3.22 2.98 1x1uB1 ARG 59 HD3 -0.12 0.06 -0.02 -0.04 3.22 3.10 1x1uB1 GLU 60 H -0.13 -0.01 -0.21 -0.55 8.60 7.70 1x1uB1 GLU 60 HA -0.06 0.20 0.60 -0.75 4.29 4.28 1x1uB1 GLU 60 HB2 0.01 -0.10 -0.00 -0.04 2.09 1.95 1x1uB1 GLU 60 HB3 -0.00 0.09 0.09 -0.04 1.99 2.12 1x1uB1 GLU 60 HG2 -0.02 -0.13 -0.06 -0.04 2.34 2.09 1x1uB1 GLU 60 HG3 0.05 0.10 0.00 -0.04 2.34 2.45 1x1uB1 GLY 61 H -0.17 0.30 -0.51 -0.55 8.43 7.50 1x1uB1 GLY 61 HA2 -0.17 0.11 0.27 -0.51 4.01 3.71 1x1uB1 GLY 61 HA3 -0.11 0.08 0.35 -0.51 4.01 3.82 1x1uB1 LYS 62 H -0.21 -0.13 -0.40 -0.55 8.42 7.13 1x1uB1 LYS 62 HA -0.13 0.17 0.33 -0.75 4.32 3.93 1x1uB1 LYS 62 HB2 -0.58 -0.12 -0.09 -0.04 1.87 1.04 1x1uB1 LYS 62 HB3 -0.15 0.00 -0.07 -0.04 1.79 1.53 1x1uB1 LYS 62 HG2 0.00 -0.11 -0.16 -0.04 1.46 1.15 1x1uB1 LYS 62 HG3 0.34 0.07 -0.07 -0.04 1.46 1.76 1x1uB1 LYS 62 HD2 0.18 -0.02 0.00 -0.04 1.69 1.82 1x1uB1 LYS 62 HD3 0.03 0.04 -0.04 -0.04 1.68 1.67 1x1uB1 LYS 62 HE2 0.07 -0.02 0.04 -0.04 2.99 3.03 1x1uB1 LYS 62 HE3 0.06 -0.04 0.01 -0.04 2.99 2.97 1x1uB1 LEU 63 H -0.54 -0.05 -0.27 -0.55 8.37 6.96 1x1uB1 LEU 63 HA -0.69 0.23 0.74 -0.75 4.35 3.87 1x1uB1 LEU 63 HB2 -1.35 -0.04 -0.14 -0.04 1.64 0.06 1x1uB1 LEU 63 HB3 -1.77 0.09 -0.11 -0.04 1.64 -0.20 1x1uB1 LEU 63 HG -1.22 -0.13 -0.21 -0.04 1.64 0.04 1x1uB1 LEU 63 HD13 -1.31 -0.01 -0.18 -0.04 0.93 -0.60 1x1uB1 LEU 63 HD23 -1.29 0.04 -0.24 -0.04 0.89 -0.64 1x1uB1 PRO 64 HA 0.02 0.04 0.38 -0.51 4.44 4.37 1x1uB1 PRO 64 HB2 0.28 -0.03 0.06 -0.04 2.28 2.54 1x1uB1 PRO 64 HB3 0.12 0.06 0.05 -0.04 2.02 2.21 1x1uB1 PRO 64 HG2 0.27 0.00 0.04 -0.04 2.03 2.30 1x1uB1 PRO 64 HG3 0.06 0.08 0.06 -0.04 2.03 2.19 1x1uB1 PRO 64 HD2 -0.18 0.03 0.07 -0.04 3.68 3.56 1x1uB1 PRO 64 HD3 -0.57 0.15 0.18 -0.04 3.65 3.36 1x1uB1 GLY 65 H 0.04 0.13 0.20 -0.55 8.43 8.25 1x1uB1 GLY 65 HA2 0.26 0.15 0.78 -0.51 4.01 4.69 1x1uB1 GLY 65 HA3 0.07 0.03 0.29 -0.51 4.01 3.89 1x1uB1 LYS 66 H 0.05 0.26 0.11 -0.55 8.42 8.28 1x1uB1 LYS 66 HA 0.01 -0.00 0.37 -0.75 4.32 3.94 1x1uB1 LYS 66 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.92 1x1uB1 LYS 66 HB3 0.02 0.28 0.15 -0.04 1.79 2.19 1x1uB1 LYS 66 HG2 -0.01 0.02 -0.29 -0.04 1.46 1.14 1x1uB1 LYS 66 HG3 -0.04 -0.14 -0.09 -0.04 1.46 1.15 1x1uB1 LYS 66 HD2 -0.07 -0.08 -0.10 -0.04 1.69 1.40 1x1uB1 LYS 66 HD3 -0.04 0.28 -0.11 -0.04 1.68 1.77 1x1uB1 LYS 66 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1x1uB1 LYS 66 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 1x1uB1 SER 67 H -0.01 0.12 0.14 -0.55 8.46 8.17 1x1uB1 SER 67 HA -0.02 0.04 0.42 -0.75 4.49 4.17 1x1uB1 SER 67 HB2 -0.01 0.01 0.16 -0.04 3.95 4.07 1x1uB1 SER 67 HB3 -0.02 0.02 0.09 -0.04 3.93 3.98 1x1uB1 GLY 68 H -0.04 0.12 0.16 -0.55 8.43 8.12 1x1uB1 GLY 68 HA2 -0.05 -0.01 0.39 -0.51 4.01 3.82 1x1uB1 GLY 68 HA3 -0.06 0.12 0.50 -0.51 4.01 4.06 1x1uB1 ARG 69 H -0.08 0.57 -0.50 -0.55 8.46 7.89 1x1uB1 ARG 69 HA -0.24 0.05 0.71 -0.75 4.34 4.11 1x1uB1 ARG 69 HB2 -0.19 0.01 -0.01 -0.04 1.90 1.67 1x1uB1 ARG 69 HB3 -0.10 0.13 0.09 -0.04 1.80 1.88 1x1uB1 ARG 69 HG2 -0.57 -0.01 -0.38 -0.04 1.67 0.67 1x1uB1 ARG 69 HG3 -0.64 -0.23 0.06 -0.04 1.67 0.82 1x1uB1 ARG 69 HD2 0.03 0.08 -0.07 -0.04 3.22 3.22 1x1uB1 ARG 69 HD3 -0.81 -0.04 -0.08 -0.04 3.22 2.25 1x1uB1 THR 70 H -0.39 0.05 0.31 -0.55 8.28 7.71 1x1uB1 THR 70 HA -0.08 0.19 0.86 -0.75 4.39 4.60 1x1uB1 THR 70 HB -0.11 0.05 0.03 -0.04 4.32 4.25 1x1uB1 THR 70 HG23 -0.07 0.02 -0.16 -0.04 1.22 0.96 1x1uB1 TRP 71 H 0.16 0.24 0.20 -0.55 7.97 8.02 1x1uB1 TRP 71 HA -0.19 0.29 1.13 -0.75 4.62 5.10 1x1uB1 TRP 71 HB2 0.05 0.22 0.07 -0.04 3.23 3.53 1x1uB1 TRP 71 HB3 0.10 -0.02 -0.01 -0.04 3.23 3.26 1x1uB1 TRP 71 HD1 -0.09 0.03 -0.16 -0.04 7.22 6.96 1x1uB1 TRP 71 HE1 -0.10 0.21 -0.20 -0.04 10.20 10.07 1x1uB1 TRP 71 HE3 -0.03 0.01 -0.40 -0.04 7.59 7.13 1x1uB1 TRP 71 HZ2 -0.11 0.30 -0.06 -0.04 7.44 7.53 1x1uB1 TRP 71 HZ3 0.14 0.09 -0.32 -0.04 7.13 7.00 1x1uB1 TRP 71 HH2 0.03 -0.02 -0.13 -0.04 7.19 7.03 1x1uB1 ARG 72 H -0.11 0.56 0.40 -0.55 8.46 8.76 1x1uB1 ARG 72 HA 0.02 0.04 0.92 -0.75 4.34 4.56 1x1uB1 ARG 72 HB2 -1.35 0.05 -0.02 -0.04 1.90 0.54 1x1uB1 ARG 72 HB3 -0.30 -0.02 -0.04 -0.04 1.80 1.40 1x1uB1 ARG 72 HG2 -0.06 -0.00 -0.22 -0.04 1.67 1.34 1x1uB1 ARG 72 HG3 -0.19 -0.05 -0.50 -0.04 1.67 0.88 1x1uB1 ARG 72 HD2 -0.13 0.00 -0.13 -0.04 3.22 2.92 1x1uB1 ARG 72 HD3 0.06 0.10 -0.05 -0.04 3.22 3.29 1x1uB1 GLU 73 H 0.09 0.52 0.19 -0.55 8.60 8.85 1x1uB1 GLU 73 HA 0.17 0.36 1.05 -0.75 4.29 5.11 1x1uB1 GLU 73 HB2 0.09 0.04 0.05 -0.04 2.09 2.23 1x1uB1 GLU 73 HB3 -0.06 -0.05 -0.17 -0.04 1.99 1.68 1x1uB1 GLU 73 HG2 0.24 0.03 -0.19 -0.04 2.34 2.38 1x1uB1 GLU 73 HG3 0.17 -0.09 -0.22 -0.04 2.34 2.16 1x1uB1 ALA 74 H 0.13 0.55 0.37 -0.55 8.40 8.91 1x1uB1 ALA 74 HA 0.06 0.02 0.85 -0.75 4.34 4.52 1x1uB1 ALA 74 HB3 -0.31 0.03 -0.01 -0.04 1.41 1.08 1x1uB1 ASP 75 H 0.15 0.79 0.37 -0.55 8.40 9.17 1x1uB1 ASP 75 HA 0.06 0.17 0.73 -0.75 4.63 4.84 1x1uB1 ASP 75 HB2 0.05 0.06 0.22 -0.04 2.71 2.99 1x1uB1 ASP 75 HB3 0.05 -0.03 0.05 -0.04 2.70 2.73 1x1uB1 ILE 76 H -0.01 0.57 0.21 -0.55 8.25 8.47 1x1uB1 ILE 76 HA -0.04 0.28 0.95 -0.75 4.18 4.61 1x1uB1 ILE 76 HB -0.48 -0.07 -0.16 -0.04 1.89 1.14 1x1uB1 ILE 76 HG12 -0.04 0.03 -0.44 -0.04 1.49 1.00 1x1uB1 ILE 76 HG13 -0.29 -0.05 -0.27 -0.04 1.21 0.55 1x1uB1 ILE 76 HG23 -1.13 0.02 -0.08 -0.04 0.93 -0.30 1x1uB1 ILE 76 HD13 -0.05 0.02 -0.37 -0.04 0.88 0.44 1x1uB1 ASN 77 H -0.11 0.70 0.27 -0.55 8.53 8.85 1x1uB1 ASN 77 HA -0.08 0.02 0.27 -0.75 4.76 4.22 1x1uB1 ASN 77 HB2 -0.07 0.19 0.09 -0.04 2.88 3.05 1x1uB1 ASN 77 HB3 -0.05 0.00 0.21 -0.04 2.79 2.91 1x1uB1 ASN 77 HD21 -0.14 -0.07 -0.02 -0.04 7.03 6.76 1x1uB1 ASN 77 HD22 -0.09 0.05 -0.08 -0.04 7.74 7.58 1x1uB1 TYR 78 H 0.07 0.08 -0.41 -0.55 8.29 7.48 1x1uB1 TYR 78 HA -0.04 0.13 0.74 -0.75 4.56 4.63 1x1uB1 TYR 78 HB2 -0.03 -0.06 -0.07 -0.04 3.06 2.86 1x1uB1 TYR 78 HB3 -0.08 0.04 -0.08 -0.04 2.98 2.83 1x1uB1 TYR 78 HD2 -0.07 0.05 -0.21 -0.04 7.15 6.88 1x1uB1 TYR 78 HE2 -0.06 0.21 -0.51 -0.04 6.85 6.44 1x1uB1 THR 79 H -1.00 0.02 0.14 -0.55 8.28 6.90 1x1uB1 THR 79 HA -0.29 0.24 0.79 -0.75 4.39 4.38 1x1uB1 THR 79 HB -0.28 -0.01 0.06 -0.04 4.32 4.05 1x1uB1 THR 79 HG23 -0.15 0.00 -0.10 -0.04 1.22 0.93 1x1uB1 SER 80 H -0.82 0.19 0.21 -0.55 8.46 7.50 1x1uB1 SER 80 HA -0.15 0.03 0.42 -0.75 4.49 4.03 1x1uB1 SER 80 HB2 -0.07 -0.07 0.12 -0.04 3.95 3.90 1x1uB1 SER 80 HB3 -0.15 0.21 -0.16 -0.04 3.93 3.79 1x1uB1 GLY 81 H 0.05 0.06 0.16 -0.55 8.43 8.14 1x1uB1 GLY 81 HA2 -0.10 0.20 0.44 -0.51 4.01 4.04 1x1uB1 GLY 81 HA3 0.03 0.14 0.81 -0.51 4.01 4.47 1x1uB1 PHE 82 H 0.26 0.14 0.20 -0.55 8.34 8.38 1x1uB1 PHE 82 HA 0.19 -0.01 0.64 -0.75 4.62 4.69 1x1uB1 PHE 82 HB2 0.08 0.00 0.15 -0.04 3.15 3.34 1x1uB1 PHE 82 HB3 0.08 0.06 0.09 -0.04 3.06 3.26 1x1uB1 PHE 82 HD2 0.06 -0.02 0.07 -0.04 7.28 7.34 1x1uB1 PHE 82 HE2 0.03 0.02 -0.11 -0.04 7.38 7.28 1x1uB1 PHE 82 HZ 0.03 0.09 -0.13 -0.04 7.32 7.26 1x1uB1 ARG 83 H 0.28 0.04 0.18 -0.55 8.46 8.41 1x1uB1 ARG 83 HA 0.21 0.01 0.42 -0.75 4.34 4.23 1x1uB1 ARG 83 HB2 0.18 -0.01 0.13 -0.04 1.90 2.15 1x1uB1 ARG 83 HB3 0.08 0.07 0.08 -0.04 1.80 1.99 1x1uB1 ARG 83 HG2 -0.30 -0.01 0.05 -0.04 1.67 1.37 1x1uB1 ARG 83 HG3 0.10 -0.01 0.09 -0.04 1.67 1.81 1x1uB1 ARG 83 HD2 0.08 -0.04 0.03 -0.04 3.22 3.25 1x1uB1 ARG 83 HD3 0.33 0.00 0.04 -0.04 3.22 3.56 1x1uB1 ASN 84 H 0.17 0.03 0.14 -0.55 8.53 8.33 1x1uB1 ASN 84 HA 0.07 0.23 0.71 -0.75 4.76 5.02 1x1uB1 ASN 84 HB2 0.05 -0.14 0.24 -0.04 2.88 2.99 1x1uB1 ASN 84 HB3 0.10 0.12 0.11 -0.04 2.79 3.07 1x1uB1 ASN 84 HD21 0.05 0.49 0.00 -0.04 7.03 7.54 1x1uB1 ASN 84 HD22 0.05 0.06 -0.02 -0.04 7.74 7.80 1x1uB1 SER 85 H 0.02 0.19 0.13 -0.55 8.46 8.25 1x1uB1 SER 85 HA 0.01 0.25 0.82 -0.75 4.49 4.80 1x1uB1 SER 85 HB2 0.02 -0.21 0.06 -0.04 3.95 3.78 1x1uB1 SER 85 HB3 -0.06 0.09 -0.05 -0.04 3.93 3.88 1x1uB1 ASP 86 H 0.03 0.11 -0.12 -0.55 8.40 7.88 1x1uB1 ASP 86 HA 0.09 0.31 1.08 -0.75 4.63 5.36 1x1uB1 ASP 86 HB2 -0.01 0.23 0.25 -0.04 2.71 3.14 1x1uB1 ASP 86 HB3 -0.03 -0.04 0.05 -0.04 2.70 2.64 1x1uB1 ARG 87 H 0.09 0.69 0.46 -0.55 8.46 9.15 1x1uB1 ARG 87 HA 0.05 0.27 1.05 -0.75 4.34 4.96 1x1uB1 ARG 87 HB2 -0.22 -0.09 -0.04 -0.04 1.90 1.50 1x1uB1 ARG 87 HB3 -0.00 0.06 -0.01 -0.04 1.80 1.80 1x1uB1 ARG 87 HG2 -0.14 -0.13 -0.92 -0.04 1.67 0.44 1x1uB1 ARG 87 HG3 -0.65 -0.05 -0.24 -0.04 1.67 0.69 1x1uB1 ARG 87 HD2 0.16 -0.04 -0.20 -0.04 3.22 3.10 1x1uB1 ARG 87 HD3 0.06 0.10 -0.14 -0.04 3.22 3.20 1x1uB1 ILE 88 H 0.12 0.68 0.39 -0.55 8.25 8.89 1x1uB1 ILE 88 HA 0.28 0.19 1.08 -0.75 4.18 4.98 1x1uB1 ILE 88 HB 0.23 -0.06 -0.04 -0.04 1.89 1.99 1x1uB1 ILE 88 HG12 0.26 0.02 -0.17 -0.04 1.49 1.57 1x1uB1 ILE 88 HG13 0.27 0.14 0.13 -0.04 1.21 1.70 1x1uB1 ILE 88 HG23 0.08 0.04 -0.08 -0.04 0.93 0.93 1x1uB1 ILE 88 HD13 0.17 -0.01 -0.13 -0.04 0.88 0.86 1x1uB1 LEU 89 H 0.28 0.83 0.35 -0.55 8.37 9.28 1x1uB1 LEU 89 HA 0.18 0.30 1.09 -0.75 4.35 5.17 1x1uB1 LEU 89 HB2 0.18 -0.08 0.02 -0.04 1.64 1.71 1x1uB1 LEU 89 HB3 -0.02 0.02 -0.04 -0.04 1.64 1.56 1x1uB1 LEU 89 HG -0.16 -0.03 -0.22 -0.04 1.64 1.20 1x1uB1 LEU 89 HD13 -0.58 0.03 -0.19 -0.04 0.93 0.15 1x1uB1 LEU 89 HD23 0.18 -0.08 -0.54 -0.04 0.89 0.41 1x1uB1 TYR 90 H 0.15 0.56 0.30 -0.55 8.29 8.75 1x1uB1 TYR 90 HA 0.29 0.44 1.17 -0.75 4.56 5.71 1x1uB1 TYR 90 HB2 0.18 0.10 -0.02 -0.04 3.06 3.27 1x1uB1 TYR 90 HB3 0.22 -0.04 -0.17 -0.04 2.98 2.95 1x1uB1 TYR 90 HD2 0.10 0.03 -0.27 -0.04 7.15 6.98 1x1uB1 TYR 90 HE2 0.09 -0.02 -0.27 -0.04 6.85 6.60 1x1uB1 SER 91 H -0.24 0.37 0.28 -0.55 8.46 8.33 1x1uB1 SER 91 HA -0.90 0.34 1.00 -0.75 4.49 4.17 1x1uB1 SER 91 HB2 -1.27 -0.01 0.14 -0.04 3.95 2.77 1x1uB1 SER 91 HB3 -2.56 0.08 0.04 -0.04 3.93 1.44 1x1uB1 SER 92 H -0.69 0.36 0.40 -0.55 8.46 7.99 1x1uB1 SER 92 HA -0.84 0.14 0.49 -0.75 4.49 3.53 1x1uB1 SER 92 HB2 -0.35 0.08 0.13 -0.04 3.95 3.77 1x1uB1 SER 92 HB3 -0.36 0.03 0.22 -0.04 3.93 3.78 1x1uB1 ASP 93 H -0.64 -0.03 -0.24 -0.55 8.40 6.95 1x1uB1 ASP 93 HA -0.44 0.27 0.76 -0.75 4.63 4.46 1x1uB1 ASP 93 HB2 -0.13 0.04 0.13 -0.04 2.71 2.72 1x1uB1 ASP 93 HB3 -0.21 0.04 0.00 -0.04 2.70 2.49 1x1uB1 TRP 94 H -1.16 0.44 -0.64 -0.55 7.97 6.07 1x1uB1 TRP 94 HA -0.04 0.13 0.26 -0.75 4.62 4.21 1x1uB1 TRP 94 HB2 -0.07 0.10 0.01 -0.04 3.23 3.24 1x1uB1 TRP 94 HB3 -0.04 -0.05 0.09 -0.04 3.23 3.20 1x1uB1 TRP 94 HD1 -0.22 -0.01 -0.22 -0.04 7.22 6.73 1x1uB1 TRP 94 HE1 -0.54 -0.03 0.03 -0.04 10.20 9.62 1x1uB1 TRP 94 HE3 0.01 -0.12 -0.12 -0.04 7.59 7.33 1x1uB1 TRP 94 HZ2 -0.16 -0.02 0.07 -0.04 7.44 7.29 1x1uB1 TRP 94 HZ3 0.09 -0.12 -0.19 -0.04 7.13 6.87 1x1uB1 TRP 94 HH2 0.07 0.09 -0.08 -0.04 7.19 7.23 1x1uB1 LEU 95 H -0.23 -0.08 -0.08 -0.55 8.37 7.43 1x1uB1 LEU 95 HA 0.14 0.15 0.57 -0.75 4.35 4.47 1x1uB1 LEU 95 HB2 -0.26 -0.12 0.09 -0.04 1.64 1.31 1x1uB1 LEU 95 HB3 0.53 0.00 -0.09 -0.04 1.64 2.04 1x1uB1 LEU 95 HG 0.41 0.01 -0.00 -0.04 1.64 2.02 1x1uB1 LEU 95 HD13 0.08 0.03 -0.05 -0.04 0.93 0.95 1x1uB1 LEU 95 HD23 0.14 -0.00 -0.05 -0.04 0.89 0.94 1x1uB1 ILE 96 H 0.16 0.23 0.20 -0.55 8.25 8.29 1x1uB1 ILE 96 HA 0.38 0.39 1.26 -0.75 4.18 5.46 1x1uB1 ILE 96 HB 0.11 -0.14 0.13 -0.04 1.89 1.94 1x1uB1 ILE 96 HG12 0.21 0.14 -0.31 -0.04 1.49 1.49 1x1uB1 ILE 96 HG13 0.16 0.02 -0.06 -0.04 1.21 1.29 1x1uB1 ILE 96 HG23 0.19 -0.01 -0.12 -0.04 0.93 0.94 1x1uB1 ILE 96 HD13 0.32 0.04 -0.16 -0.04 0.88 1.04 1x1uB1 TYR 97 H 0.49 0.73 0.36 -0.55 8.29 9.32 1x1uB1 TYR 97 HA 0.11 0.21 1.08 -0.75 4.56 5.21 1x1uB1 TYR 97 HB2 0.09 -0.02 -0.04 -0.04 3.06 3.04 1x1uB1 TYR 97 HB3 0.14 -0.02 -0.08 -0.04 2.98 2.98 1x1uB1 TYR 97 HD2 0.23 -0.05 -0.44 -0.04 7.15 6.85 1x1uB1 TYR 97 HE2 0.18 0.02 -0.08 -0.04 6.85 6.93 1x1uB1 LYS 98 H 0.16 0.55 0.39 -0.55 8.42 8.96 1x1uB1 LYS 98 HA 0.15 0.21 1.06 -0.75 4.32 4.98 1x1uB1 LYS 98 HB2 -0.46 0.03 0.16 -0.04 1.87 1.55 1x1uB1 LYS 98 HB3 -0.13 -0.01 -0.12 -0.04 1.79 1.49 1x1uB1 LYS 98 HG2 -0.23 0.13 -0.01 -0.04 1.46 1.31 1x1uB1 LYS 98 HG3 -0.29 -0.09 -0.21 -0.04 1.46 0.82 1x1uB1 LYS 98 HD2 -1.75 -0.02 -0.09 -0.04 1.69 -0.21 1x1uB1 LYS 98 HD3 -1.02 -0.03 -0.07 -0.04 1.68 0.52 1x1uB1 LYS 98 HE2 -0.27 0.06 -0.08 -0.04 2.99 2.66 1x1uB1 LYS 98 HE3 -0.32 -0.04 -0.09 -0.04 2.99 2.50 1x1uB1 THR 99 H 0.03 0.70 0.42 -0.55 8.28 8.89 1x1uB1 THR 99 HA -0.23 0.21 0.90 -0.75 4.39 4.51 1x1uB1 THR 99 HB -0.79 0.14 -0.03 -0.04 4.32 3.60 1x1uB1 THR 99 HG23 -0.43 0.03 0.02 -0.04 1.22 0.80 1x1uB1 THR 100 H -0.12 0.19 0.19 -0.55 8.28 7.99 1x1uB1 THR 100 HA 0.06 0.21 0.97 -0.75 4.39 4.87 1x1uB1 THR 100 HB 0.05 0.03 0.18 -0.04 4.32 4.54 1x1uB1 THR 100 HG23 0.09 -0.01 -0.11 -0.04 1.22 1.15 1x1uB1 ASP 101 H -0.14 -0.02 0.07 -0.55 8.40 7.77 1x1uB1 ASP 101 HA -0.01 0.29 0.89 -0.75 4.63 5.05 1x1uB1 ASP 101 HB2 -0.01 0.09 0.20 -0.04 2.71 2.95 1x1uB1 ASP 101 HB3 -0.03 0.08 -0.05 -0.04 2.70 2.66 1x1uB1 HIS 102 H -0.04 0.45 -0.03 -0.55 8.41 8.26 1x1uB1 HIS 102 HA -0.26 0.07 0.29 -0.75 4.63 3.97 1x1uB1 HIS 102 HB2 0.01 -0.02 -0.12 -0.04 3.26 3.09 1x1uB1 HIS 102 HB3 0.06 0.12 0.13 -0.04 3.20 3.46 1x1uB1 HIS 102 HD2 0.08 -0.01 -0.04 -0.04 6.97 6.95 1x1uB1 HIS 102 HE1 0.12 -0.00 -0.03 -0.04 7.75 7.80 1x1uB1 TYR 103 H -0.46 0.00 -0.13 -0.55 8.29 7.15 1x1uB1 TYR 103 HA -0.73 0.02 0.14 -0.75 4.56 3.23 1x1uB1 TYR 103 HB2 -0.08 0.25 0.04 -0.04 3.06 3.22 1x1uB1 TYR 103 HB3 0.19 -0.06 0.05 -0.04 2.98 3.12 1x1uB1 TYR 103 HD2 -0.21 0.13 -0.30 -0.04 7.15 6.72 1x1uB1 TYR 103 HE2 -0.05 0.02 -0.14 -0.04 6.85 6.64 1x1uB1 GLN 104 H -0.10 0.20 -0.51 -0.55 8.47 7.52 1x1uB1 GLN 104 HA 0.03 0.10 0.50 -0.75 4.36 4.23 1x1uB1 GLN 104 HB2 -0.03 -0.09 0.15 -0.04 2.15 2.14 1x1uB1 GLN 104 HB3 -0.00 -0.02 -0.00 -0.04 2.02 1.96 1x1uB1 GLN 104 HG2 0.03 -0.03 0.04 -0.04 2.40 2.40 1x1uB1 GLN 104 HG3 0.04 0.13 0.03 -0.04 2.39 2.56 1x1uB1 GLN 104 HE21 0.03 -0.08 0.04 -0.04 6.97 6.91 1x1uB1 GLN 104 HE22 0.04 0.47 0.14 -0.04 7.69 8.29 1x1uB1 THR 105 H -0.18 -0.01 0.01 -0.55 8.28 7.55 1x1uB1 THR 105 HA 0.06 0.30 0.87 -0.75 4.39 4.86 1x1uB1 THR 105 HB 0.01 0.06 0.02 -0.04 4.32 4.38 1x1uB1 THR 105 HG23 0.01 0.02 -0.14 -0.04 1.22 1.06 1x1uB1 PHE 106 H 0.22 0.30 0.14 -0.55 8.34 8.44 1x1uB1 PHE 106 HA 0.01 0.33 1.04 -0.75 4.62 5.24 1x1uB1 PHE 106 HB2 -0.00 0.05 -0.04 -0.04 3.15 3.11 1x1uB1 PHE 106 HB3 0.08 -0.02 -0.12 -0.04 3.06 2.96 1x1uB1 PHE 106 HD2 -0.05 0.02 -0.30 -0.04 7.28 6.90 1x1uB1 PHE 106 HE2 -0.07 0.08 -0.20 -0.04 7.38 7.14 1x1uB1 PHE 106 HZ 0.31 -0.04 -0.11 -0.04 7.32 7.44 1x1uB1 THR 107 H 0.11 0.59 0.35 -0.55 8.28 8.79 1x1uB1 THR 107 HA 0.09 0.20 1.02 -0.75 4.39 4.94 1x1uB1 THR 107 HB -0.08 -0.08 0.08 -0.04 4.32 4.20 1x1uB1 THR 107 HG23 -0.05 0.06 -0.10 -0.04 1.22 1.09 1x1uB1 LYS 108 H -0.07 0.17 0.18 -0.55 8.42 8.15 1x1uB1 LYS 108 HA -0.87 0.11 0.71 -0.75 4.32 3.51 1x1uB1 LYS 108 HB2 -0.53 -0.01 0.13 -0.04 1.87 1.43 1x1uB1 LYS 108 HB3 -0.22 -0.01 0.13 -0.04 1.79 1.65 1x1uB1 LYS 108 HG2 -0.28 0.05 -0.01 -0.04 1.46 1.18 1x1uB1 LYS 108 HG3 -0.95 -0.02 0.06 -0.04 1.46 0.50 1x1uB1 LYS 108 HD2 -0.07 -0.02 0.02 -0.04 1.69 1.58 1x1uB1 LYS 108 HD3 -0.08 -0.02 -0.00 -0.04 1.68 1.53 1x1uB1 LYS 108 HE2 0.08 -0.05 0.01 -0.04 2.99 2.98 1x1uB1 LYS 108 HE3 0.06 -0.02 0.01 -0.04 2.99 3.00 1x1uB1 ILE 109 H -0.17 0.77 0.44 -0.55 8.25 8.74 1x1uB1 ILE 109 HA -0.07 0.23 1.04 -0.75 4.18 4.63 1x1uB1 ILE 109 HB -0.01 -0.05 0.04 -0.04 1.89 1.82 1x1uB1 ILE 109 HG12 0.01 0.08 -0.25 -0.04 1.49 1.30 1x1uB1 ILE 109 HG13 0.05 0.03 -0.23 -0.04 1.21 1.01 1x1uB1 ILE 109 HG23 -0.10 0.01 -0.30 -0.04 0.93 0.50 1x1uB1 ILE 109 HD13 0.07 -0.03 -0.20 -0.04 0.88 0.69 1x1uB1 ARG 110 H -0.06 0.30 0.16 -0.55 8.46 8.30 1x1uB1 ARG 110 HA 0.01 0.23 0.57 -0.75 4.34 4.40 1x1uB1 ARG 110 HB2 0.07 -0.04 0.11 -0.04 1.90 1.99 1x1uB1 ARG 110 HB3 0.05 0.08 0.09 -0.04 1.80 1.98 1x1uB1 ARG 110 HG2 0.06 -0.12 -0.41 -0.04 1.67 1.16 1x1uB1 ARG 110 HG3 0.07 0.07 -0.11 -0.04 1.67 1.66 1x1uB1 ARG 110 HD2 0.02 -0.01 0.03 -0.04 3.22 3.23 1x1uB1 ARG 110 HD3 0.02 0.35 0.19 -0.04 3.22 3.74