============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 1 0.900 36.577 71.296 94.988 -99.200 -91.000 HIS 2 0.900 41.233 69.851 88.503 -99.200 -91.000 TRP 39 1.040 47.576 46.729 91.512 -99.200 -91.000 TRP6 39 1.020 48.507 46.675 93.677 -99.200 -91.000 PHE 53 1.000 40.139 46.641 81.262 -99.200 -91.000 HIS 55 0.900 38.807 56.186 75.475 -99.200 -91.000 TYR 63 0.840 49.039 42.753 89.272 -99.200 -91.000 PHE 64 1.000 38.799 42.447 86.000 -99.200 -91.000 PHE 77 1.000 42.477 41.439 78.287 -99.200 -91.000 HIS 92 0.900 33.735 32.043 89.230 -99.200 -91.000 PHE 101 1.000 45.116 36.172 76.334 -99.200 -91.000 HIS 109 0.900 56.516 38.662 84.690 -99.200 -91.000 TYR 111 0.840 51.191 36.406 87.303 -99.200 -91.000 TYR 113 0.840 47.759 31.255 89.825 -99.200 -91.000 TRP 117 1.040 42.074 27.909 82.295 -99.200 -91.000 TRP6 117 1.020 41.378 29.888 81.246 -99.200 -91.000 TYR 126 0.840 43.832 32.729 71.259 -99.200 -91.000 TRP 130 1.040 48.597 33.501 73.356 -99.200 -91.000 TRP6 130 1.020 49.367 33.836 75.534 -99.200 -91.000 HIS 134 0.900 52.629 33.472 72.727 -99.200 -91.000 TRP 141 1.040 53.014 35.535 94.474 -99.200 -91.000 TRP6 141 1.020 54.463 37.159 93.561 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r9uB1 HIS 17 HA 0.04 -0.07 0.17 -0.75 4.63 4.01 2r9uB1 HIS 17 HB2 0.03 -0.04 0.04 -0.04 3.26 3.25 2r9uB1 HIS 17 HB3 0.02 -0.02 0.03 -0.04 3.20 3.18 2r9uB1 HIS 17 HD2 0.01 0.04 -0.12 -0.04 6.97 6.86 2r9uB1 HIS 17 HE1 -0.01 -0.01 -0.06 -0.04 7.75 7.63 2r9uB1 HIS 18 H 0.12 0.05 0.08 -0.55 8.41 8.12 2r9uB1 HIS 18 HA -0.15 0.11 0.60 -0.75 4.63 4.44 2r9uB1 HIS 18 HB2 -0.03 -0.03 0.08 -0.04 3.26 3.24 2r9uB1 HIS 18 HB3 -0.03 -0.04 0.12 -0.04 3.20 3.22 2r9uB1 HIS 18 HD2 -0.04 -0.02 0.01 -0.04 6.97 6.87 2r9uB1 HIS 18 HE1 -0.02 -0.09 -0.11 -0.04 7.75 7.49 2r9uB1 SER 19 H -0.55 0.18 0.21 -0.55 8.46 7.76 2r9uB1 SER 19 HA -0.25 0.13 0.80 -0.75 4.49 4.42 2r9uB1 SER 19 HB2 -0.27 0.03 0.06 -0.04 3.95 3.73 2r9uB1 SER 19 HB3 -0.17 0.09 0.05 -0.04 3.93 3.86 2r9uB1 ALA 20 H -0.12 0.11 0.13 -0.55 8.40 7.97 2r9uB1 ALA 20 HA -0.09 0.05 0.42 -0.75 4.34 3.97 2r9uB1 ALA 20 HB3 -0.04 -0.00 0.07 -0.04 1.41 1.40 2r9uB1 GLY 21 H -0.03 0.05 0.16 -0.55 8.43 8.06 2r9uB1 GLY 21 HA2 -0.04 0.08 0.27 -0.51 4.01 3.81 2r9uB1 GLY 21 HA3 -0.01 -0.08 0.29 -0.51 4.01 3.70 2r9uB1 CYS 22 H -0.03 -0.11 -0.14 -0.55 8.50 7.67 2r9uB1 CYS 22 HA -0.01 0.02 0.38 -0.75 4.58 4.21 2r9uB1 CYS 22 HB2 -0.03 -0.13 -0.01 -0.04 2.97 2.75 2r9uB1 CYS 22 HB3 -0.03 0.05 -0.19 -0.04 2.97 2.76 2r9uB1 PRO 23 HA -0.00 0.11 0.63 -0.51 4.44 4.66 2r9uB1 PRO 23 HB2 0.01 -0.14 -0.00 -0.04 2.28 2.11 2r9uB1 PRO 23 HB3 0.01 0.07 0.05 -0.04 2.02 2.11 2r9uB1 PRO 23 HG2 0.02 -0.05 -0.05 -0.04 2.03 1.91 2r9uB1 PRO 23 HG3 0.02 0.15 -0.35 -0.04 2.03 1.82 2r9uB1 PRO 23 HD2 -0.00 -0.03 0.11 -0.04 3.68 3.71 2r9uB1 PRO 23 HD3 0.00 0.13 0.21 -0.04 3.65 3.96 2r9uB1 SER 24 H -0.01 0.10 0.20 -0.55 8.46 8.21 2r9uB1 SER 24 HA -0.01 0.17 0.19 -0.75 4.49 4.08 2r9uB1 SER 24 HB2 -0.01 0.01 0.05 -0.04 3.95 3.96 2r9uB1 SER 24 HB3 -0.01 0.06 0.11 -0.04 3.93 4.05 2r9uB1 GLN 25 H -0.00 -0.03 -0.10 -0.55 8.47 7.80 2r9uB1 GLN 25 HA -0.00 0.11 0.67 -0.75 4.36 4.39 2r9uB1 GLN 25 HB2 0.00 -0.05 0.00 -0.04 2.15 2.07 2r9uB1 GLN 25 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 2r9uB1 GLN 25 HG2 -0.00 0.04 0.05 -0.04 2.40 2.45 2r9uB1 GLN 25 HG3 -0.00 -0.08 0.04 -0.04 2.39 2.31 2r9uB1 GLN 25 HE21 0.00 -0.05 0.02 -0.04 6.97 6.90 2r9uB1 GLN 25 HE22 -0.00 0.05 0.02 -0.04 7.69 7.72 2r9uB1 CYS 26 H -0.00 0.32 -0.42 -0.55 8.50 7.85 2r9uB1 CYS 26 HA 0.00 0.20 0.75 -0.75 4.58 4.77 2r9uB1 CYS 26 HB2 -0.00 0.06 -0.06 -0.04 2.97 2.92 2r9uB1 CYS 26 HB3 -0.00 -0.01 -0.13 -0.04 2.97 2.78 2r9uB1 SER 27 H -0.02 0.51 0.30 -0.55 8.46 8.70 2r9uB1 SER 27 HA -0.03 0.19 0.79 -0.75 4.49 4.68 2r9uB1 SER 27 HB2 -0.04 -0.05 0.06 -0.04 3.95 3.88 2r9uB1 SER 27 HB3 -0.02 0.10 -0.01 -0.04 3.93 3.97 2r9uB1 CYS 28 H -0.05 0.25 0.19 -0.55 8.50 8.34 2r9uB1 CYS 28 HA -0.09 0.29 1.13 -0.75 4.58 5.16 2r9uB1 CYS 28 HB2 -0.04 -0.02 0.08 -0.04 2.97 2.94 2r9uB1 CYS 28 HB3 -0.05 0.11 0.01 -0.04 2.97 3.00 2r9uB1 ASP 29 H -0.12 0.70 0.39 -0.55 8.40 8.83 2r9uB1 ASP 29 HA -0.07 0.16 0.74 -0.75 4.63 4.71 2r9uB1 ASP 29 HB2 -0.15 0.11 0.10 -0.04 2.71 2.73 2r9uB1 ASP 29 HB3 -0.15 -0.31 0.22 -0.04 2.70 2.41 2r9uB1 GLN 30 H -0.05 0.16 0.17 -0.55 8.47 8.19 2r9uB1 GLN 30 HA -0.04 0.14 0.52 -0.75 4.36 4.23 2r9uB1 GLN 30 HB2 -0.03 -0.00 0.17 -0.04 2.15 2.25 2r9uB1 GLN 30 HB3 -0.04 -0.00 0.07 -0.04 2.02 2.02 2r9uB1 GLN 30 HG2 -0.02 0.01 0.03 -0.04 2.40 2.38 2r9uB1 GLN 30 HG3 -0.02 0.04 0.05 -0.04 2.39 2.42 2r9uB1 GLN 30 HE21 -0.01 0.00 0.01 -0.04 6.97 6.93 2r9uB1 GLN 30 HE22 -0.01 0.02 0.03 -0.04 7.69 7.68 2r9uB1 THR 31 H -0.08 -0.03 -0.12 -0.55 8.28 7.50 2r9uB1 THR 31 HA -0.06 0.30 0.84 -0.75 4.39 4.72 2r9uB1 THR 31 HB -0.05 0.04 -0.02 -0.04 4.32 4.26 2r9uB1 THR 31 HG23 -0.09 -0.01 -0.04 -0.04 1.22 1.04 2r9uB1 LEU 32 H -0.14 0.00 -0.09 -0.55 8.37 7.60 2r9uB1 LEU 32 HA -0.23 0.27 0.87 -0.75 4.35 4.51 2r9uB1 LEU 32 HB2 -0.37 0.01 -0.10 -0.04 1.64 1.14 2r9uB1 LEU 32 HB3 -0.31 -0.09 0.11 -0.04 1.64 1.31 2r9uB1 LEU 32 HG -0.55 0.01 -0.39 -0.04 1.64 0.67 2r9uB1 LEU 32 HD13 -1.29 0.03 -0.24 -0.04 0.93 -0.61 2r9uB1 LEU 32 HD23 -1.02 0.00 -0.08 -0.04 0.89 -0.25 2r9uB1 VAL 33 H -0.15 0.76 0.36 -0.55 8.24 8.66 2r9uB1 VAL 33 HA -0.10 0.19 0.97 -0.75 4.13 4.43 2r9uB1 VAL 33 HB -0.03 -0.02 0.35 -0.04 2.12 2.38 2r9uB1 VAL 33 HG13 0.00 0.00 -0.08 -0.04 0.97 0.85 2r9uB1 VAL 33 HG23 -0.03 0.01 0.00 -0.04 0.95 0.88 2r9uB1 ASN 34 H -0.13 0.89 0.27 -0.55 8.53 9.01 2r9uB1 ASN 34 HA -0.07 -0.04 0.67 -0.75 4.76 4.57 2r9uB1 ASN 34 HB2 -0.30 -0.06 0.04 -0.04 2.88 2.51 2r9uB1 ASN 34 HB3 -0.09 0.06 0.28 -0.04 2.79 3.00 2r9uB1 ASN 34 HD21 0.13 0.01 -0.03 -0.04 7.03 7.10 2r9uB1 ASN 34 HD22 -0.09 -0.00 -0.02 -0.04 7.74 7.58 2r9uB1 CYS 35 H 0.12 0.61 0.38 -0.55 8.50 9.06 2r9uB1 CYS 35 HA 0.04 0.22 1.01 -0.75 4.58 5.10 2r9uB1 CYS 35 HB2 0.07 0.14 0.26 -0.04 2.97 3.40 2r9uB1 CYS 35 HB3 0.03 -0.06 0.21 -0.04 2.97 3.11 2r9uB1 GLN 36 H 0.16 -0.02 -0.19 -0.55 8.47 7.88 2r9uB1 GLN 36 HA 0.03 0.31 0.52 -0.75 4.36 4.46 2r9uB1 GLN 36 HB2 0.01 0.08 -0.02 -0.04 2.15 2.18 2r9uB1 GLN 36 HB3 0.23 -0.18 -0.02 -0.04 2.02 2.01 2r9uB1 GLN 36 HG2 0.28 -0.06 -0.05 -0.04 2.40 2.53 2r9uB1 GLN 36 HG3 0.10 0.09 -0.35 -0.04 2.39 2.19 2r9uB1 GLN 36 HE21 0.14 -0.02 -0.06 -0.04 6.97 6.99 2r9uB1 GLN 36 HE22 0.23 0.02 -0.07 -0.04 7.69 7.83 2r9uB1 ASN 37 H -0.03 0.49 0.22 -0.55 8.53 8.66 2r9uB1 ASN 37 HA -0.03 0.20 0.49 -0.75 4.76 4.68 2r9uB1 ASN 37 HB2 0.02 0.18 -0.10 -0.04 2.88 2.94 2r9uB1 ASN 37 HB3 -0.00 -0.04 0.21 -0.04 2.79 2.92 2r9uB1 ASN 37 HD21 -0.01 -0.05 -0.07 -0.04 7.03 6.86 2r9uB1 ASN 37 HD22 0.02 0.03 -0.08 -0.04 7.74 7.67 2r9uB1 ILE 38 H -0.02 0.11 -0.22 -0.55 8.25 7.57 2r9uB1 ILE 38 HA -0.00 0.29 1.04 -0.75 4.18 4.76 2r9uB1 ILE 38 HB -0.00 -0.04 0.15 -0.04 1.89 1.96 2r9uB1 ILE 38 HG12 0.01 0.14 -0.31 -0.04 1.49 1.28 2r9uB1 ILE 38 HG13 -0.00 -0.17 -0.12 -0.04 1.21 0.87 2r9uB1 ILE 38 HG23 0.01 0.11 -0.16 -0.04 0.93 0.85 2r9uB1 ILE 38 HD13 0.01 0.01 -0.09 -0.04 0.88 0.76 2r9uB1 ARG 39 H -0.02 0.17 -0.04 -0.55 8.46 8.02 2r9uB1 ARG 39 HA -0.03 0.02 0.27 -0.75 4.34 3.84 2r9uB1 ARG 39 HB2 -0.01 0.17 -0.17 -0.04 1.90 1.85 2r9uB1 ARG 39 HB3 -0.01 -0.03 0.12 -0.04 1.80 1.84 2r9uB1 ARG 39 HG2 -0.02 0.01 -0.06 -0.04 1.67 1.57 2r9uB1 ARG 39 HG3 -0.01 0.03 -0.27 -0.04 1.67 1.37 2r9uB1 ARG 39 HD2 -0.01 0.01 -0.07 -0.04 3.22 3.11 2r9uB1 ARG 39 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.11 2r9uB1 LEU 40 H -0.03 0.02 -0.23 -0.55 8.37 7.58 2r9uB1 LEU 40 HA -0.01 0.11 0.51 -0.75 4.35 4.21 2r9uB1 LEU 40 HB2 -0.03 -0.06 0.06 -0.04 1.64 1.56 2r9uB1 LEU 40 HB3 -0.01 0.13 0.02 -0.04 1.64 1.74 2r9uB1 LEU 40 HG -0.01 0.02 -0.07 -0.04 1.64 1.54 2r9uB1 LEU 40 HD13 0.01 0.03 0.06 -0.04 0.93 0.99 2r9uB1 LEU 40 HD23 0.00 0.02 0.04 -0.04 0.89 0.91 2r9uB1 ALA 41 H -0.00 0.13 0.21 -0.55 8.40 8.20 2r9uB1 ALA 41 HA -0.01 0.26 0.68 -0.75 4.34 4.52 2r9uB1 ALA 41 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 2r9uB1 SER 42 H 0.01 0.15 0.10 -0.55 8.46 8.17 2r9uB1 SER 42 HA 0.03 0.09 0.48 -0.75 4.49 4.34 2r9uB1 SER 42 HB2 0.00 -0.01 0.15 -0.04 3.95 4.05 2r9uB1 SER 42 HB3 0.00 0.07 -0.02 -0.04 3.93 3.94 2r9uB1 VAL 43 H 0.05 0.11 0.15 -0.55 8.24 7.99 2r9uB1 VAL 43 HA 0.10 0.12 0.54 -0.75 4.13 4.13 2r9uB1 VAL 43 HB 0.00 -0.07 0.14 -0.04 2.12 2.15 2r9uB1 VAL 43 HG13 0.13 0.06 -0.05 -0.04 0.97 1.07 2r9uB1 VAL 43 HG23 0.21 -0.00 0.07 -0.04 0.95 1.19 2r9uB1 PRO 44 HA 0.02 0.00 0.39 -0.51 4.44 4.34 2r9uB1 PRO 44 HB2 0.03 0.10 -0.11 -0.04 2.28 2.26 2r9uB1 PRO 44 HB3 0.02 -0.02 0.09 -0.04 2.02 2.06 2r9uB1 PRO 44 HG2 0.04 0.04 0.05 -0.04 2.03 2.11 2r9uB1 PRO 44 HG3 0.02 0.05 0.10 -0.04 2.03 2.17 2r9uB1 PRO 44 HD2 0.08 0.07 0.17 -0.04 3.68 3.96 2r9uB1 PRO 44 HD3 0.06 0.14 0.31 -0.04 3.65 4.12 2r9uB1 ALA 45 H 0.01 0.06 0.16 -0.55 8.40 8.08 2r9uB1 ALA 45 HA 0.01 0.09 0.69 -0.75 4.34 4.37 2r9uB1 ALA 45 HB3 0.00 0.00 0.10 -0.04 1.41 1.47 2r9uB1 GLY 46 H 0.02 0.09 0.13 -0.55 8.43 8.12 2r9uB1 GLY 46 HA2 0.03 -0.00 0.23 -0.51 4.01 3.75 2r9uB1 GLY 46 HA3 0.01 0.13 0.31 -0.51 4.01 3.95 2r9uB1 ILE 47 H 0.05 0.06 -0.09 -0.55 8.25 7.72 2r9uB1 ILE 47 HA 0.03 0.16 0.69 -0.75 4.18 4.31 2r9uB1 ILE 47 HB 0.09 -0.05 0.07 -0.04 1.89 1.97 2r9uB1 ILE 47 HG12 0.06 -0.00 -0.03 -0.04 1.49 1.48 2r9uB1 ILE 47 HG13 0.06 0.05 -0.20 -0.04 1.21 1.08 2r9uB1 ILE 47 HG23 0.07 0.02 -0.13 -0.04 0.93 0.85 2r9uB1 ILE 47 HD13 0.15 -0.02 -0.03 -0.04 0.88 0.95 2r9uB1 PRO 48 HA 0.03 0.05 0.26 -0.51 4.44 4.27 2r9uB1 PRO 48 HB2 0.00 -0.09 -0.02 -0.04 2.28 2.13 2r9uB1 PRO 48 HB3 0.01 0.01 0.03 -0.04 2.02 2.03 2r9uB1 PRO 48 HG2 -0.01 0.01 -0.01 -0.04 2.03 1.99 2r9uB1 PRO 48 HG3 -0.01 -0.02 -0.01 -0.04 2.03 1.96 2r9uB1 PRO 48 HD2 0.01 0.05 0.16 -0.04 3.68 3.86 2r9uB1 PRO 48 HD3 0.01 0.34 0.09 -0.04 3.65 4.05 2r9uB1 THR 49 H 0.03 0.11 0.15 -0.55 8.28 8.02 2r9uB1 THR 49 HA 0.05 0.17 0.50 -0.75 4.39 4.36 2r9uB1 THR 49 HB 0.03 0.09 0.20 -0.04 4.32 4.60 2r9uB1 THR 49 HG23 0.07 -0.01 -0.03 -0.04 1.22 1.21 2r9uB1 ASP 50 H 0.01 0.00 -0.15 -0.55 8.40 7.71 2r9uB1 ASP 50 HA 0.00 0.22 0.70 -0.75 4.63 4.79 2r9uB1 ASP 50 HB2 -0.00 0.04 0.14 -0.04 2.71 2.84 2r9uB1 ASP 50 HB3 0.00 -0.03 0.04 -0.04 2.70 2.67 2r9uB1 LYS 51 H 0.00 0.13 -0.49 -0.55 8.42 7.51 2r9uB1 LYS 51 HA -0.03 0.18 0.62 -0.75 4.32 4.34 2r9uB1 LYS 51 HB2 -0.02 0.08 -0.07 -0.04 1.87 1.81 2r9uB1 LYS 51 HB3 -0.05 0.02 -0.11 -0.04 1.79 1.60 2r9uB1 LYS 51 HG2 -0.02 -0.19 -0.23 -0.04 1.46 0.99 2r9uB1 LYS 51 HG3 -0.03 -0.01 -0.16 -0.04 1.46 1.22 2r9uB1 LYS 51 HD2 -0.06 -0.12 -0.50 -0.04 1.69 0.97 2r9uB1 LYS 51 HD3 -0.04 0.16 -0.13 -0.04 1.68 1.63 2r9uB1 LYS 51 HE2 -0.03 0.16 -0.01 -0.04 2.99 3.06 2r9uB1 LYS 51 HE3 -0.02 -0.12 -0.11 -0.04 2.99 2.70 2r9uB1 GLN 52 H -0.05 0.31 0.31 -0.55 8.47 8.49 2r9uB1 GLN 52 HA -0.02 0.35 0.74 -0.75 4.36 4.67 2r9uB1 GLN 52 HB2 -0.04 -0.04 0.14 -0.04 2.15 2.17 2r9uB1 GLN 52 HB3 -0.03 -0.08 0.17 -0.04 2.02 2.04 2r9uB1 GLN 52 HG2 -0.01 0.17 0.03 -0.04 2.40 2.54 2r9uB1 GLN 52 HG3 -0.02 0.03 -0.08 -0.04 2.39 2.27 2r9uB1 GLN 52 HE21 -0.01 -0.05 0.01 -0.04 6.97 6.87 2r9uB1 GLN 52 HE22 -0.01 0.08 0.01 -0.04 7.69 7.73 2r9uB1 ARG 53 H -0.08 0.36 0.18 -0.55 8.46 8.37 2r9uB1 ARG 53 HA -0.07 0.24 1.06 -0.75 4.34 4.82 2r9uB1 ARG 53 HB2 -0.21 -0.09 0.02 -0.04 1.90 1.58 2r9uB1 ARG 53 HB3 -0.12 -0.01 -0.00 -0.04 1.80 1.62 2r9uB1 ARG 53 HG2 -0.06 0.13 -0.23 -0.04 1.67 1.46 2r9uB1 ARG 53 HG3 -0.07 -0.03 -0.31 -0.04 1.67 1.22 2r9uB1 ARG 53 HD2 0.00 -0.01 -0.08 -0.04 3.22 3.10 2r9uB1 ARG 53 HD3 -0.02 0.04 -0.09 -0.04 3.22 3.11 2r9uB1 LEU 54 H -0.01 0.67 0.31 -0.55 8.37 8.80 2r9uB1 LEU 54 HA -0.00 0.22 1.01 -0.75 4.35 4.82 2r9uB1 LEU 54 HB2 0.01 0.05 -0.06 -0.04 1.64 1.60 2r9uB1 LEU 54 HB3 0.01 -0.02 0.23 -0.04 1.64 1.82 2r9uB1 LEU 54 HG 0.15 -0.08 -0.22 -0.04 1.64 1.46 2r9uB1 LEU 54 HD13 0.10 0.05 0.02 -0.04 0.93 1.05 2r9uB1 LEU 54 HD23 0.12 0.00 -0.05 -0.04 0.89 0.93 2r9uB1 TRP 55 H 0.16 0.58 0.23 -0.55 7.97 8.39 2r9uB1 TRP 55 HA 0.05 0.06 1.00 -0.75 4.62 4.97 2r9uB1 TRP 55 HB2 -0.00 -0.06 0.29 -0.04 3.23 3.42 2r9uB1 TRP 55 HB3 0.02 0.01 0.08 -0.04 3.23 3.30 2r9uB1 TRP 55 HD1 -0.18 0.03 -0.62 -0.04 7.22 6.41 2r9uB1 TRP 55 HE1 -0.25 0.02 -0.14 -0.04 10.20 9.79 2r9uB1 TRP 55 HE3 -0.00 -0.01 -0.02 -0.04 7.59 7.52 2r9uB1 TRP 55 HZ2 0.04 0.01 -0.07 -0.04 7.44 7.39 2r9uB1 TRP 55 HZ3 -0.01 0.04 -0.04 -0.04 7.13 7.08 2r9uB1 TRP 55 HH2 -0.00 0.02 -0.05 -0.04 7.19 7.13 2r9uB1 LEU 56 H 0.14 0.74 0.23 -0.55 8.37 8.93 2r9uB1 LEU 56 HA 0.01 0.25 0.65 -0.75 4.35 4.51 2r9uB1 LEU 56 HB2 -0.02 0.05 0.06 -0.04 1.64 1.69 2r9uB1 LEU 56 HB3 -0.34 -0.05 0.14 -0.04 1.64 1.35 2r9uB1 LEU 56 HG 0.17 -0.04 -0.30 -0.04 1.64 1.42 2r9uB1 LEU 56 HD13 0.54 -0.01 -0.05 -0.04 0.93 1.36 2r9uB1 LEU 56 HD23 0.09 0.02 0.06 -0.04 0.89 1.02 2r9uB1 ASN 57 H -0.03 -0.08 -0.10 -0.55 8.53 7.77 2r9uB1 ASN 57 HA -0.23 0.27 0.31 -0.75 4.76 4.36 2r9uB1 ASN 57 HB2 -0.23 0.10 -0.05 -0.04 2.88 2.66 2r9uB1 ASN 57 HB3 -0.20 -0.25 -0.08 -0.04 2.79 2.22 2r9uB1 ASN 57 HD21 -0.27 -0.01 -0.09 -0.04 7.03 6.61 2r9uB1 ASN 57 HD22 -0.26 0.07 -0.17 -0.04 7.74 7.34 2r9uB1 ASN 58 H -0.16 0.75 0.31 -0.55 8.53 8.88 2r9uB1 ASN 58 HA -0.11 0.28 0.59 -0.75 4.76 4.76 2r9uB1 ASN 58 HB2 -0.12 -0.06 -0.03 -0.04 2.88 2.62 2r9uB1 ASN 58 HB3 -0.08 -0.08 0.19 -0.04 2.79 2.78 2r9uB1 ASN 58 HD21 -0.04 0.01 0.05 -0.04 7.03 7.01 2r9uB1 ASN 58 HD22 -0.05 -0.04 0.09 -0.04 7.74 7.69 2r9uB1 ASN 59 H -0.14 0.45 0.21 -0.55 8.53 8.50 2r9uB1 ASN 59 HA -0.06 -0.03 0.79 -0.75 4.76 4.70 2r9uB1 ASN 59 HB2 -0.17 0.14 -0.02 -0.04 2.88 2.79 2r9uB1 ASN 59 HB3 -0.08 -0.03 0.20 -0.04 2.79 2.83 2r9uB1 ASN 59 HD21 -0.04 0.56 0.05 -0.04 7.03 7.57 2r9uB1 ASN 59 HD22 -0.14 0.31 -0.35 -0.04 7.74 7.52 2r9uB1 GLN 60 H -0.06 0.65 0.10 -0.55 8.47 8.62 2r9uB1 GLN 60 HA -0.06 0.20 0.84 -0.75 4.36 4.58 2r9uB1 GLN 60 HB2 -0.02 0.09 -0.04 -0.04 2.15 2.13 2r9uB1 GLN 60 HB3 -0.02 -0.03 0.12 -0.04 2.02 2.04 2r9uB1 GLN 60 HG2 -0.03 0.06 -0.17 -0.04 2.40 2.22 2r9uB1 GLN 60 HG3 -0.04 -0.16 -0.57 -0.04 2.39 1.58 2r9uB1 GLN 60 HE21 -0.01 0.00 -0.05 -0.04 6.97 6.87 2r9uB1 GLN 60 HE22 -0.02 -0.04 -0.10 -0.04 7.69 7.49 2r9uB1 ILE 61 H -0.08 0.08 -0.09 -0.55 8.25 7.61 2r9uB1 ILE 61 HA 0.02 0.22 0.27 -0.75 4.18 3.94 2r9uB1 ILE 61 HB 0.03 -0.01 0.02 -0.04 1.89 1.89 2r9uB1 ILE 61 HG12 0.03 -0.10 -0.52 -0.04 1.49 0.87 2r9uB1 ILE 61 HG13 -0.05 0.02 -0.25 -0.04 1.21 0.89 2r9uB1 ILE 61 HG23 0.22 -0.04 -0.11 -0.04 0.93 0.96 2r9uB1 ILE 61 HD13 -0.16 0.04 -0.09 -0.04 0.88 0.63 2r9uB1 THR 62 H 0.03 0.27 0.26 -0.55 8.28 8.29 2r9uB1 THR 62 HA 0.00 0.23 0.60 -0.75 4.39 4.47 2r9uB1 THR 62 HB 0.01 -0.02 0.13 -0.04 4.32 4.41 2r9uB1 THR 62 HG23 0.00 0.08 -0.01 -0.04 1.22 1.24 2r9uB1 LYS 63 H 0.05 0.19 0.07 -0.55 8.42 8.18 2r9uB1 LYS 63 HA -0.01 0.12 0.74 -0.75 4.32 4.41 2r9uB1 LYS 63 HB2 -0.01 -0.02 -0.05 -0.04 1.87 1.74 2r9uB1 LYS 63 HB3 -0.03 0.04 -0.12 -0.04 1.79 1.64 2r9uB1 LYS 63 HG2 -0.01 0.14 0.08 -0.04 1.46 1.63 2r9uB1 LYS 63 HG3 -0.00 -0.02 -0.31 -0.04 1.46 1.09 2r9uB1 LYS 63 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 2r9uB1 LYS 63 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.58 2r9uB1 LYS 63 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2r9uB1 LYS 63 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.91 2r9uB1 LEU 64 H -0.08 0.24 0.14 -0.55 8.37 8.12 2r9uB1 LEU 64 HA -0.13 0.12 0.86 -0.75 4.35 4.44 2r9uB1 LEU 64 HB2 -0.21 -0.01 0.15 -0.04 1.64 1.53 2r9uB1 LEU 64 HB3 -0.34 0.03 0.02 -0.04 1.64 1.32 2r9uB1 LEU 64 HG -0.23 -0.03 -0.15 -0.04 1.64 1.20 2r9uB1 LEU 64 HD13 -0.34 0.01 -0.03 -0.04 0.93 0.53 2r9uB1 LEU 64 HD23 -0.42 0.04 -0.01 -0.04 0.89 0.45 2r9uB1 GLU 65 H -0.15 0.14 0.09 -0.55 8.60 8.13 2r9uB1 GLU 65 HA -0.10 0.15 0.61 -0.75 4.29 4.19 2r9uB1 GLU 65 HB2 -0.13 -0.04 0.08 -0.04 2.09 1.95 2r9uB1 GLU 65 HB3 -0.09 0.12 0.04 -0.04 1.99 2.01 2r9uB1 GLU 65 HG2 -0.07 -0.05 0.03 -0.04 2.34 2.21 2r9uB1 GLU 65 HG3 -0.06 0.04 0.02 -0.04 2.34 2.30 2r9uB1 PRO 66 HA -0.14 -0.04 0.52 -0.51 4.44 4.27 2r9uB1 PRO 66 HB2 -0.08 0.06 0.02 -0.04 2.28 2.25 2r9uB1 PRO 66 HB3 -0.08 -0.03 0.13 -0.04 2.02 1.99 2r9uB1 PRO 66 HG2 -0.07 0.05 0.12 -0.04 2.03 2.09 2r9uB1 PRO 66 HG3 -0.06 0.05 0.11 -0.04 2.03 2.08 2r9uB1 PRO 66 HD2 -0.08 0.08 0.25 -0.04 3.68 3.90 2r9uB1 PRO 66 HD3 -0.09 0.16 0.22 -0.04 3.65 3.90 2r9uB1 GLY 67 H -0.13 0.09 0.13 -0.55 8.43 7.98 2r9uB1 GLY 67 HA2 -0.09 0.01 0.32 -0.51 4.01 3.73 2r9uB1 GLY 67 HA3 -0.11 0.19 0.46 -0.51 4.01 4.05 2r9uB1 VAL 68 H -0.25 0.43 -0.21 -0.55 8.24 7.66 2r9uB1 VAL 68 HA -0.19 0.08 0.19 -0.75 4.13 3.45 2r9uB1 VAL 68 HB -0.29 0.01 0.10 -0.04 2.12 1.89 2r9uB1 VAL 68 HG13 -1.03 0.01 0.02 -0.04 0.97 -0.07 2r9uB1 VAL 68 HG23 -0.27 0.00 -0.02 -0.04 0.95 0.62 2r9uB1 PHE 69 H -0.20 0.08 -0.18 -0.55 8.34 7.49 2r9uB1 PHE 69 HA 0.02 0.23 0.88 -0.75 4.62 4.99 2r9uB1 PHE 69 HB2 0.04 0.19 0.07 -0.04 3.15 3.41 2r9uB1 PHE 69 HB3 0.08 0.03 0.13 -0.04 3.06 3.25 2r9uB1 PHE 69 HD2 0.04 0.11 -0.08 -0.04 7.28 7.30 2r9uB1 PHE 69 HE2 0.02 0.00 -0.08 -0.04 7.38 7.28 2r9uB1 PHE 69 HZ -0.03 -0.00 -0.07 -0.04 7.32 7.18 2r9uB1 ASP 70 H -0.03 0.51 -0.29 -0.55 8.40 8.03 2r9uB1 ASP 70 HA 0.10 0.02 0.17 -0.75 4.63 4.17 2r9uB1 ASP 70 HB2 -0.14 0.15 0.11 -0.04 2.71 2.80 2r9uB1 ASP 70 HB3 0.05 0.02 -0.00 -0.04 2.70 2.72 2r9uB1 HIS 71 H 0.06 0.14 -0.29 -0.55 8.41 7.77 2r9uB1 HIS 71 HA 0.04 0.16 0.69 -0.75 4.63 4.76 2r9uB1 HIS 71 HB2 0.04 0.05 0.01 -0.04 3.26 3.32 2r9uB1 HIS 71 HB3 0.03 -0.02 0.10 -0.04 3.20 3.28 2r9uB1 HIS 71 HD2 0.02 0.00 -0.00 -0.04 6.97 6.94 2r9uB1 HIS 71 HE1 0.01 -0.00 -0.05 -0.04 7.75 7.66 2r9uB1 LEU 72 H 0.17 0.36 -0.41 -0.55 8.37 7.93 2r9uB1 LEU 72 HA 0.09 0.11 0.52 -0.75 4.35 4.32 2r9uB1 LEU 72 HB2 0.13 0.08 0.17 -0.04 1.64 1.97 2r9uB1 LEU 72 HB3 0.07 -0.00 0.10 -0.04 1.64 1.76 2r9uB1 LEU 72 HG 0.20 -0.09 -0.01 -0.04 1.64 1.70 2r9uB1 LEU 72 HD13 0.25 -0.01 -0.01 -0.04 0.93 1.11 2r9uB1 LEU 72 HD23 0.12 0.02 -0.26 -0.04 0.89 0.73 2r9uB1 VAL 73 H 0.06 0.38 -0.02 -0.55 8.24 8.11 2r9uB1 VAL 73 HA 0.06 0.17 0.11 -0.75 4.13 3.71 2r9uB1 VAL 73 HB 0.04 0.01 0.09 -0.04 2.12 2.22 2r9uB1 VAL 73 HG13 0.03 0.00 0.03 -0.04 0.97 0.99 2r9uB1 VAL 73 HG23 0.08 0.00 -0.04 -0.04 0.95 0.94 2r9uB1 ASN 74 H 0.03 0.14 -0.18 -0.55 8.53 7.97 2r9uB1 ASN 74 HA 0.01 0.13 0.67 -0.75 4.76 4.82 2r9uB1 ASN 74 HB2 0.01 0.16 -0.09 -0.04 2.88 2.91 2r9uB1 ASN 74 HB3 0.00 -0.05 0.03 -0.04 2.79 2.74 2r9uB1 ASN 74 HD21 0.01 -0.11 0.00 -0.04 7.03 6.89 2r9uB1 ASN 74 HD22 0.01 0.54 0.19 -0.04 7.74 8.44 2r9uB1 LEU 75 H 0.01 0.29 -0.42 -0.55 8.37 7.71 2r9uB1 LEU 75 HA -0.02 0.02 0.28 -0.75 4.35 3.88 2r9uB1 LEU 75 HB2 -0.00 0.29 0.09 -0.04 1.64 1.97 2r9uB1 LEU 75 HB3 -0.04 -0.07 -0.05 -0.04 1.64 1.44 2r9uB1 LEU 75 HG -0.07 -0.03 -0.21 -0.04 1.64 1.29 2r9uB1 LEU 75 HD13 -0.02 -0.02 -0.29 -0.04 0.93 0.55 2r9uB1 LEU 75 HD23 -0.14 -0.02 -0.05 -0.04 0.89 0.63 2r9uB1 GLN 76 H -0.04 0.73 0.45 -0.55 8.47 9.06 2r9uB1 GLN 76 HA -0.02 0.28 0.92 -0.75 4.36 4.78 2r9uB1 GLN 76 HB2 -0.02 0.01 0.20 -0.04 2.15 2.29 2r9uB1 GLN 76 HB3 -0.01 -0.11 0.15 -0.04 2.02 2.01 2r9uB1 GLN 76 HG2 -0.00 0.21 -0.05 -0.04 2.40 2.52 2r9uB1 GLN 76 HG3 -0.01 0.18 -0.06 -0.04 2.39 2.45 2r9uB1 GLN 76 HE21 0.00 -0.08 0.01 -0.04 6.97 6.86 2r9uB1 GLN 76 HE22 -0.00 0.09 0.00 -0.04 7.69 7.74 2r9uB1 GLN 77 H -0.07 0.40 0.35 -0.55 8.47 8.61 2r9uB1 GLN 77 HA -0.11 0.22 0.98 -0.75 4.36 4.69 2r9uB1 GLN 77 HB2 -0.09 0.04 -0.06 -0.04 2.15 2.00 2r9uB1 GLN 77 HB3 -0.11 -0.09 0.23 -0.04 2.02 2.00 2r9uB1 GLN 77 HG2 -0.85 -0.05 -0.24 -0.04 2.40 1.23 2r9uB1 GLN 77 HG3 -0.40 0.03 -0.02 -0.04 2.39 1.96 2r9uB1 GLN 77 HE21 0.14 -0.00 -0.06 -0.04 6.97 7.01 2r9uB1 GLN 77 HE22 0.02 0.03 -0.06 -0.04 7.69 7.64 2r9uB1 LEU 78 H -0.11 0.65 0.25 -0.55 8.37 8.61 2r9uB1 LEU 78 HA -0.04 0.27 0.98 -0.75 4.35 4.81 2r9uB1 LEU 78 HB2 -0.16 0.05 -0.05 -0.04 1.64 1.43 2r9uB1 LEU 78 HB3 -0.12 0.01 0.17 -0.04 1.64 1.66 2r9uB1 LEU 78 HG 0.05 -0.08 -0.29 -0.04 1.64 1.28 2r9uB1 LEU 78 HD13 -0.07 0.03 -0.05 -0.04 0.93 0.80 2r9uB1 LEU 78 HD23 -0.37 -0.00 -0.08 -0.04 0.89 0.40 2r9uB1 TYR 79 H 0.14 0.65 0.34 -0.55 8.29 8.86 2r9uB1 TYR 79 HA -0.05 0.02 1.05 -0.75 4.56 4.83 2r9uB1 TYR 79 HB2 -0.23 -0.03 0.30 -0.04 3.06 3.05 2r9uB1 TYR 79 HB3 -0.33 -0.03 0.11 -0.04 2.98 2.70 2r9uB1 TYR 79 HD2 -0.90 0.00 -0.08 -0.04 7.15 6.13 2r9uB1 TYR 79 HE2 -0.25 0.02 -0.13 -0.04 6.85 6.45 2r9uB1 PHE 80 H 0.20 0.66 0.32 -0.55 8.34 8.97 2r9uB1 PHE 80 HA 0.06 0.14 0.50 -0.75 4.62 4.56 2r9uB1 PHE 80 HB2 0.12 -0.04 -0.21 -0.04 3.15 2.97 2r9uB1 PHE 80 HB3 0.10 0.04 0.05 -0.04 3.06 3.21 2r9uB1 PHE 80 HD2 0.13 -0.01 -0.06 -0.04 7.28 7.30 2r9uB1 PHE 80 HE2 0.15 -0.02 -0.08 -0.04 7.38 7.38 2r9uB1 PHE 80 HZ 0.07 -0.03 -0.09 -0.04 7.32 7.22 2r9uB1 ASN 81 H -0.07 -0.10 -0.02 -0.55 8.53 7.79 2r9uB1 ASN 81 HA -0.05 0.24 0.13 -0.75 4.76 4.33 2r9uB1 ASN 81 HB2 -0.21 0.13 -0.02 -0.04 2.88 2.74 2r9uB1 ASN 81 HB3 -0.21 -0.23 -0.06 -0.04 2.79 2.25 2r9uB1 ASN 81 HD21 -0.42 -0.01 -0.08 -0.04 7.03 6.48 2r9uB1 ASN 81 HD22 -0.27 0.08 -0.13 -0.04 7.74 7.38 2r9uB1 SER 82 H -0.12 0.58 0.26 -0.55 8.46 8.64 2r9uB1 SER 82 HA -0.11 0.31 0.60 -0.75 4.49 4.54 2r9uB1 SER 82 HB2 -0.14 -0.10 0.06 -0.04 3.95 3.73 2r9uB1 SER 82 HB3 -0.10 0.03 0.28 -0.04 3.93 4.10 2r9uB1 ASN 83 H -0.10 0.18 0.09 -0.55 8.53 8.16 2r9uB1 ASN 83 HA -0.13 0.24 0.46 -0.75 4.76 4.58 2r9uB1 ASN 83 HB2 -0.02 0.12 0.01 -0.04 2.88 2.95 2r9uB1 ASN 83 HB3 -0.01 -0.01 0.18 -0.04 2.79 2.91 2r9uB1 ASN 83 HD21 -0.57 0.59 0.01 -0.04 7.03 7.02 2r9uB1 ASN 83 HD22 -0.57 0.23 -0.32 -0.04 7.74 7.05 2r9uB1 LYS 84 H -0.07 0.67 0.06 -0.55 8.42 8.53 2r9uB1 LYS 84 HA -0.66 0.23 0.93 -0.75 4.32 4.06 2r9uB1 LYS 84 HB2 -0.06 0.03 -0.22 -0.04 1.87 1.58 2r9uB1 LYS 84 HB3 -0.10 -0.03 0.09 -0.04 1.79 1.70 2r9uB1 LYS 84 HG2 -0.10 -0.13 -0.41 -0.04 1.46 0.78 2r9uB1 LYS 84 HG3 -0.04 0.03 -0.14 -0.04 1.46 1.27 2r9uB1 LYS 84 HD2 -0.02 -0.05 -0.08 -0.04 1.69 1.50 2r9uB1 LYS 84 HD3 -0.23 0.30 -0.33 -0.04 1.68 1.37 2r9uB1 LYS 84 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.86 2r9uB1 LYS 84 HE3 -0.05 0.08 -0.10 -0.04 2.99 2.88 2r9uB1 LEU 85 H -0.08 0.06 -0.13 -0.55 8.37 7.67 2r9uB1 LEU 85 HA 0.01 0.16 0.29 -0.75 4.35 4.06 2r9uB1 LEU 85 HB2 0.04 -0.06 0.03 -0.04 1.64 1.61 2r9uB1 LEU 85 HB3 0.02 0.05 -0.10 -0.04 1.64 1.56 2r9uB1 LEU 85 HG 0.35 0.02 -0.09 -0.04 1.64 1.88 2r9uB1 LEU 85 HD13 -0.11 0.01 -0.09 -0.04 0.93 0.70 2r9uB1 LEU 85 HD23 0.07 0.02 -0.37 -0.04 0.89 0.57 2r9uB1 THR 86 H 0.01 0.21 0.29 -0.55 8.28 8.24 2r9uB1 THR 86 HA 0.03 0.40 0.86 -0.75 4.39 4.93 2r9uB1 THR 86 HB 0.06 0.08 0.08 -0.04 4.32 4.49 2r9uB1 THR 86 HG23 0.01 0.01 0.06 -0.04 1.22 1.27 2r9uB1 ALA 87 H -0.00 0.16 0.20 -0.55 8.40 8.22 2r9uB1 ALA 87 HA 0.01 0.14 0.73 -0.75 4.34 4.47 2r9uB1 ALA 87 HB3 -0.02 0.03 -0.05 -0.04 1.41 1.33 2r9uB1 ILE 88 H -0.02 0.26 0.14 -0.55 8.25 8.09 2r9uB1 ILE 88 HA -0.12 0.13 0.70 -0.75 4.18 4.14 2r9uB1 ILE 88 HB 0.00 -0.02 0.12 -0.04 1.89 1.96 2r9uB1 ILE 88 HG12 0.06 -0.04 -0.33 -0.04 1.49 1.14 2r9uB1 ILE 88 HG13 0.17 0.01 -0.09 -0.04 1.21 1.26 2r9uB1 ILE 88 HG23 -0.12 -0.00 -0.11 -0.04 0.93 0.66 2r9uB1 ILE 88 HD13 -0.08 0.04 0.01 -0.04 0.88 0.81 2r9uB1 PRO 89 HA -0.10 0.10 0.70 -0.51 4.44 4.63 2r9uB1 PRO 89 HB2 -0.15 -0.12 -0.02 -0.04 2.28 1.95 2r9uB1 PRO 89 HB3 -0.10 0.06 0.12 -0.04 2.02 2.05 2r9uB1 PRO 89 HG2 -0.16 0.07 -0.12 -0.04 2.03 1.77 2r9uB1 PRO 89 HG3 -0.11 0.12 0.06 -0.04 2.03 2.06 2r9uB1 PRO 89 HD2 -0.23 0.04 0.17 -0.04 3.68 3.61 2r9uB1 PRO 89 HD3 -0.14 0.16 0.13 -0.04 3.65 3.76 2r9uB1 THR 90 H -0.09 0.15 0.15 -0.55 8.28 7.94 2r9uB1 THR 90 HA -0.13 0.11 0.24 -0.75 4.39 3.86 2r9uB1 THR 90 HB -0.08 -0.03 0.10 -0.04 4.32 4.27 2r9uB1 THR 90 HG23 -0.12 0.02 -0.12 -0.04 1.22 0.96 2r9uB1 GLY 91 H -0.09 0.03 -0.24 -0.55 8.43 7.59 2r9uB1 GLY 91 HA2 -0.03 0.23 0.38 -0.51 4.01 4.08 2r9uB1 GLY 91 HA3 -0.04 0.04 0.25 -0.51 4.01 3.74 2r9uB1 VAL 92 H -0.21 0.52 -0.40 -0.55 8.24 7.61 2r9uB1 VAL 92 HA -0.13 -0.07 0.10 -0.75 4.13 3.27 2r9uB1 VAL 92 HB -0.31 0.04 0.04 -0.04 2.12 1.86 2r9uB1 VAL 92 HG13 -1.12 0.03 -0.11 -0.04 0.97 -0.27 2r9uB1 VAL 92 HG23 -0.27 -0.03 0.00 -0.04 0.95 0.62 2r9uB1 PHE 93 H -0.04 0.21 -0.24 -0.55 8.34 7.72 2r9uB1 PHE 93 HA 0.12 0.20 0.77 -0.75 4.62 4.95 2r9uB1 PHE 93 HB2 0.12 0.21 -0.01 -0.04 3.15 3.43 2r9uB1 PHE 93 HB3 0.07 0.03 0.07 -0.04 3.06 3.19 2r9uB1 PHE 93 HD2 0.17 0.10 -0.14 -0.04 7.28 7.37 2r9uB1 PHE 93 HE2 0.16 -0.01 -0.12 -0.04 7.38 7.37 2r9uB1 PHE 93 HZ 0.06 -0.01 -0.11 -0.04 7.32 7.22 2r9uB1 ASP 94 H 0.10 0.40 -0.39 -0.55 8.40 7.97 2r9uB1 ASP 94 HA 0.12 0.02 0.12 -0.75 4.63 4.13 2r9uB1 ASP 94 HB2 0.05 0.10 0.07 -0.04 2.71 2.89 2r9uB1 ASP 94 HB3 0.05 0.02 -0.08 -0.04 2.70 2.65 2r9uB1 LYS 95 H 0.12 0.08 -0.40 -0.55 8.42 7.67 2r9uB1 LYS 95 HA 0.07 0.16 0.74 -0.75 4.32 4.54 2r9uB1 LYS 95 HB2 0.11 0.04 -0.08 -0.04 1.87 1.90 2r9uB1 LYS 95 HB3 0.09 0.05 0.13 -0.04 1.79 2.01 2r9uB1 LYS 95 HG2 0.07 -0.12 -0.07 -0.04 1.46 1.30 2r9uB1 LYS 95 HG3 0.08 0.07 0.07 -0.04 1.46 1.64 2r9uB1 LYS 95 HD2 0.06 0.04 0.03 -0.04 1.69 1.78 2r9uB1 LYS 95 HD3 0.06 0.06 -0.11 -0.04 1.68 1.65 2r9uB1 LYS 95 HE2 0.04 -0.06 -0.05 -0.04 2.99 2.89 2r9uB1 LYS 95 HE3 0.05 0.00 -0.02 -0.04 2.99 2.98 2r9uB1 LEU 96 H 0.13 0.51 -0.35 -0.55 8.37 8.11 2r9uB1 LEU 96 HA 0.05 0.20 0.54 -0.75 4.35 4.39 2r9uB1 LEU 96 HB2 0.08 0.07 0.15 -0.04 1.64 1.89 2r9uB1 LEU 96 HB3 0.00 -0.01 0.11 -0.04 1.64 1.70 2r9uB1 LEU 96 HG 0.19 -0.11 -0.08 -0.04 1.64 1.60 2r9uB1 LEU 96 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.85 2r9uB1 LEU 96 HD23 0.08 0.04 -0.20 -0.04 0.89 0.77 2r9uB1 THR 97 H 0.05 0.44 -0.17 -0.55 8.28 8.05 2r9uB1 THR 97 HA 0.05 0.19 0.23 -0.75 4.39 4.11 2r9uB1 THR 97 HB 0.04 -0.04 0.13 -0.04 4.32 4.41 2r9uB1 THR 97 HG23 0.05 0.02 0.01 -0.04 1.22 1.26 2r9uB1 GLN 98 H 0.02 0.13 -0.41 -0.55 8.47 7.67 2r9uB1 GLN 98 HA 0.02 0.10 0.67 -0.75 4.36 4.40 2r9uB1 GLN 98 HB2 0.01 0.28 -0.27 -0.04 2.15 2.12 2r9uB1 GLN 98 HB3 0.01 -0.09 0.03 -0.04 2.02 1.93 2r9uB1 GLN 98 HG2 0.02 -0.14 0.03 -0.04 2.40 2.27 2r9uB1 GLN 98 HG3 0.02 0.18 0.13 -0.04 2.39 2.67 2r9uB1 GLN 98 HE21 0.01 -0.07 -0.01 -0.04 6.97 6.85 2r9uB1 GLN 98 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 2r9uB1 LEU 99 H -0.00 0.36 -0.27 -0.55 8.37 7.91 2r9uB1 LEU 99 HA -0.03 0.04 0.33 -0.75 4.35 3.93 2r9uB1 LEU 99 HB2 -0.04 0.05 0.05 -0.04 1.64 1.65 2r9uB1 LEU 99 HB3 -0.07 -0.03 0.02 -0.04 1.64 1.52 2r9uB1 LEU 99 HG -0.08 -0.01 -0.28 -0.04 1.64 1.23 2r9uB1 LEU 99 HD13 -0.09 -0.05 -0.41 -0.04 0.93 0.34 2r9uB1 LEU 99 HD23 -0.23 -0.03 -0.10 -0.04 0.89 0.48 2r9uB1 THR 100 H -0.01 0.65 0.46 -0.55 8.28 8.83 2r9uB1 THR 100 HA 0.03 0.30 0.79 -0.75 4.39 4.76 2r9uB1 THR 100 HB 0.07 -0.12 0.15 -0.04 4.32 4.39 2r9uB1 THR 100 HG23 0.03 0.10 0.01 -0.04 1.22 1.32 2r9uB1 GLN 101 H 0.00 0.47 0.33 -0.55 8.47 8.72 2r9uB1 GLN 101 HA 0.15 0.35 1.03 -0.75 4.36 5.13 2r9uB1 GLN 101 HB2 0.02 -0.09 0.19 -0.04 2.15 2.23 2r9uB1 GLN 101 HB3 0.26 -0.05 0.01 -0.04 2.02 2.20 2r9uB1 GLN 101 HG2 0.01 0.07 -0.08 -0.04 2.40 2.36 2r9uB1 GLN 101 HG3 0.04 -0.02 -0.32 -0.04 2.39 2.04 2r9uB1 GLN 101 HE21 -0.05 -0.03 -0.05 -0.04 6.97 6.81 2r9uB1 GLN 101 HE22 -0.16 0.06 -0.07 -0.04 7.69 7.49 2r9uB1 LEU 102 H 0.14 0.55 0.24 -0.55 8.37 8.76 2r9uB1 LEU 102 HA 0.03 0.27 0.90 -0.75 4.35 4.79 2r9uB1 LEU 102 HB2 -0.22 0.07 -0.12 -0.04 1.64 1.33 2r9uB1 LEU 102 HB3 -0.15 -0.00 0.15 -0.04 1.64 1.60 2r9uB1 LEU 102 HG -0.11 -0.09 -0.30 -0.04 1.64 1.10 2r9uB1 LEU 102 HD13 -0.20 0.03 -0.05 -0.04 0.93 0.67 2r9uB1 LEU 102 HD23 -0.70 0.00 -0.11 -0.04 0.89 0.04 2r9uB1 ASP 103 H 0.24 0.56 0.35 -0.55 8.40 9.01 2r9uB1 ASP 103 HA 0.25 0.12 1.11 -0.75 4.63 5.36 2r9uB1 ASP 103 HB2 -0.13 0.07 0.02 -0.04 2.71 2.63 2r9uB1 ASP 103 HB3 -0.10 -0.20 0.30 -0.04 2.70 2.66 2r9uB1 LEU 104 H 0.13 0.61 0.25 -0.55 8.37 8.82 2r9uB1 LEU 104 HA 0.14 0.15 0.59 -0.75 4.35 4.48 2r9uB1 LEU 104 HB2 0.21 0.11 0.04 -0.04 1.64 1.95 2r9uB1 LEU 104 HB3 0.18 -0.03 0.07 -0.04 1.64 1.82 2r9uB1 LEU 104 HG 0.11 -0.04 -0.35 -0.04 1.64 1.33 2r9uB1 LEU 104 HD13 0.33 -0.00 -0.12 -0.04 0.93 1.09 2r9uB1 LEU 104 HD23 0.23 0.02 -0.15 -0.04 0.89 0.95 2r9uB1 ASN 105 H -0.10 -0.08 -0.08 -0.55 8.53 7.73 2r9uB1 ASN 105 HA -0.18 0.29 0.23 -0.75 4.76 4.34 2r9uB1 ASN 105 HB2 -1.23 0.16 -0.00 -0.04 2.88 1.76 2r9uB1 ASN 105 HB3 -0.60 -0.16 -0.02 -0.04 2.79 1.98 2r9uB1 ASN 105 HD21 -0.33 0.03 -0.05 -0.04 7.03 6.64 2r9uB1 ASN 105 HD22 -0.36 -0.07 0.00 -0.04 7.74 7.27 2r9uB1 ASP 106 H -0.17 0.43 0.20 -0.55 8.40 8.31 2r9uB1 ASP 106 HA -0.07 0.36 0.59 -0.75 4.63 4.75 2r9uB1 ASP 106 HB2 -0.10 -0.05 0.01 -0.04 2.71 2.53 2r9uB1 ASP 106 HB3 -0.13 -0.08 0.00 -0.04 2.70 2.45 2r9uB1 ASN 107 H -0.12 0.10 0.05 -0.55 8.53 8.01 2r9uB1 ASN 107 HA -0.18 0.29 0.55 -0.75 4.76 4.66 2r9uB1 ASN 107 HB2 -0.06 0.10 0.04 -0.04 2.88 2.92 2r9uB1 ASN 107 HB3 -0.07 -0.04 0.17 -0.04 2.79 2.81 2r9uB1 ASN 107 HD21 0.13 0.36 -0.13 -0.04 7.03 7.35 2r9uB1 ASN 107 HD22 0.03 0.22 -0.45 -0.04 7.74 7.50 2r9uB1 HIS 108 H -0.11 0.53 0.07 -0.55 8.41 8.36 2r9uB1 HIS 108 HA -0.14 0.17 0.87 -0.75 4.63 4.78 2r9uB1 HIS 108 HB2 -0.05 0.11 -0.15 -0.04 3.26 3.13 2r9uB1 HIS 108 HB3 -0.07 -0.07 0.18 -0.04 3.20 3.19 2r9uB1 HIS 108 HD2 -0.03 0.01 -0.05 -0.04 6.97 6.85 2r9uB1 HIS 108 HE1 -0.04 -0.01 -0.07 -0.04 7.75 7.58 2r9uB1 LEU 109 H -0.29 -0.00 -0.19 -0.55 8.37 7.35 2r9uB1 LEU 109 HA -0.10 0.14 0.31 -0.75 4.35 3.95 2r9uB1 LEU 109 HB2 -0.72 -0.02 -0.03 -0.04 1.64 0.83 2r9uB1 LEU 109 HB3 -0.17 0.00 -0.14 -0.04 1.64 1.29 2r9uB1 LEU 109 HG -0.07 -0.02 -0.16 -0.04 1.64 1.36 2r9uB1 LEU 109 HD13 0.15 0.01 -0.12 -0.04 0.93 0.93 2r9uB1 LEU 109 HD23 0.04 0.02 -0.48 -0.04 0.89 0.43 2r9uB1 LYS 110 H -0.00 0.23 0.25 -0.55 8.42 8.35 2r9uB1 LYS 110 HA 0.01 0.33 0.77 -0.75 4.32 4.67 2r9uB1 LYS 110 HB2 0.05 0.01 0.17 -0.04 1.87 2.06 2r9uB1 LYS 110 HB3 0.08 -0.10 0.13 -0.04 1.79 1.85 2r9uB1 LYS 110 HG2 -0.01 0.13 0.03 -0.04 1.46 1.56 2r9uB1 LYS 110 HG3 -0.02 0.17 0.02 -0.04 1.46 1.59 2r9uB1 LYS 110 HD2 0.01 0.01 0.07 -0.04 1.69 1.73 2r9uB1 LYS 110 HD3 0.03 -0.07 0.07 -0.04 1.68 1.66 2r9uB1 LYS 110 HE2 -0.02 0.03 0.04 -0.04 2.99 3.00 2r9uB1 LYS 110 HE3 -0.01 0.01 0.04 -0.04 2.99 2.98 2r9uB1 SER 111 H 0.22 0.24 0.18 -0.55 8.46 8.55 2r9uB1 SER 111 HA 0.45 0.08 0.34 -0.75 4.49 4.60 2r9uB1 SER 111 HB2 0.13 0.04 -0.11 -0.04 3.95 3.98 2r9uB1 SER 111 HB3 0.16 0.08 -0.32 -0.04 3.93 3.81 2r9uB1 ILE 112 H 0.10 0.20 0.08 -0.55 8.25 8.08 2r9uB1 ILE 112 HA 0.04 0.20 0.79 -0.75 4.18 4.45 2r9uB1 ILE 112 HB -0.08 -0.08 0.02 -0.04 1.89 1.71 2r9uB1 ILE 112 HG12 0.11 -0.11 -0.37 -0.04 1.49 1.08 2r9uB1 ILE 112 HG13 -0.11 0.02 -0.13 -0.04 1.21 0.95 2r9uB1 ILE 112 HG23 -0.62 0.05 -0.12 -0.04 0.93 0.20 2r9uB1 ILE 112 HD13 0.30 0.05 -0.11 -0.04 0.88 1.08 2r9uB1 PRO 113 HA -0.10 0.03 0.54 -0.51 4.44 4.39 2r9uB1 PRO 113 HB2 -0.17 0.04 -0.07 -0.04 2.28 2.04 2r9uB1 PRO 113 HB3 -0.11 0.02 0.10 -0.04 2.02 2.00 2r9uB1 PRO 113 HG2 -0.11 0.08 -0.08 -0.04 2.03 1.88 2r9uB1 PRO 113 HG3 -0.07 0.06 0.10 -0.04 2.03 2.08 2r9uB1 PRO 113 HD2 -0.13 0.08 0.15 -0.04 3.68 3.74 2r9uB1 PRO 113 HD3 -0.03 0.16 0.18 -0.04 3.65 3.92 2r9uB1 ARG 114 H -0.19 0.11 0.20 -0.55 8.46 8.03 2r9uB1 ARG 114 HA -1.03 -0.01 0.39 -0.75 4.34 2.94 2r9uB1 ARG 114 HB2 -0.13 0.02 0.17 -0.04 1.90 1.92 2r9uB1 ARG 114 HB3 -0.16 0.01 0.14 -0.04 1.80 1.74 2r9uB1 ARG 114 HG2 -0.20 0.04 -0.18 -0.04 1.67 1.30 2r9uB1 ARG 114 HG3 -0.09 -0.01 0.05 -0.04 1.67 1.57 2r9uB1 ARG 114 HD2 -0.06 0.00 -0.01 -0.04 3.22 3.11 2r9uB1 ARG 114 HD3 -0.01 0.03 -0.03 -0.04 3.22 3.17 2r9uB1 GLY 115 H -1.73 0.12 0.16 -0.55 8.43 6.43 2r9uB1 GLY 115 HA2 -0.17 0.02 0.32 -0.51 4.01 3.67 2r9uB1 GLY 115 HA3 -0.20 0.16 0.48 -0.51 4.01 3.94 2r9uB1 ALA 116 H -0.63 0.45 -0.15 -0.55 8.40 7.52 2r9uB1 ALA 116 HA -0.09 0.27 0.33 -0.75 4.34 4.10 2r9uB1 ALA 116 HB3 -0.31 -0.03 0.04 -0.04 1.41 1.07 2r9uB1 PHE 117 H -0.02 0.04 -0.29 -0.55 8.34 7.51 2r9uB1 PHE 117 HA 0.02 0.22 0.72 -0.75 4.62 4.83 2r9uB1 PHE 117 HB2 -0.50 -0.00 -0.06 -0.04 3.15 2.54 2r9uB1 PHE 117 HB3 -0.21 0.09 0.06 -0.04 3.06 2.96 2r9uB1 PHE 117 HD2 -1.37 0.08 -0.26 -0.04 7.28 5.69 2r9uB1 PHE 117 HE2 -0.30 -0.00 -0.14 -0.04 7.38 6.90 2r9uB1 PHE 117 HZ -0.10 -0.01 -0.13 -0.04 7.32 7.04 2r9uB1 ASP 118 H 0.15 0.44 -0.43 -0.55 8.40 8.02 2r9uB1 ASP 118 HA 0.25 0.03 0.19 -0.75 4.63 4.36 2r9uB1 ASP 118 HB2 0.09 0.12 0.08 -0.04 2.71 2.95 2r9uB1 ASP 118 HB3 0.10 0.02 -0.12 -0.04 2.70 2.66 2r9uB1 ASN 119 H 0.15 0.12 -0.31 -0.55 8.53 7.94 2r9uB1 ASN 119 HA 0.10 0.16 0.67 -0.75 4.76 4.93 2r9uB1 ASN 119 HB2 0.11 -0.03 -0.05 -0.04 2.88 2.87 2r9uB1 ASN 119 HB3 0.08 0.06 0.12 -0.04 2.79 3.01 2r9uB1 ASN 119 HD21 0.05 -0.10 0.01 -0.04 7.03 6.95 2r9uB1 ASN 119 HD22 0.07 0.43 0.18 -0.04 7.74 8.38 2r9uB1 LEU 120 H 0.16 0.37 -0.50 -0.55 8.37 7.85 2r9uB1 LEU 120 HA 0.05 0.20 0.53 -0.75 4.35 4.37 2r9uB1 LEU 120 HB2 0.06 0.10 0.13 -0.04 1.64 1.88 2r9uB1 LEU 120 HB3 -0.05 -0.01 0.11 -0.04 1.64 1.65 2r9uB1 LEU 120 HG 0.13 -0.09 -0.12 -0.04 1.64 1.52 2r9uB1 LEU 120 HD13 -0.35 -0.04 -0.06 -0.04 0.93 0.45 2r9uB1 LEU 120 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.74 2r9uB1 LYS 121 H 0.07 0.39 -0.19 -0.55 8.42 8.14 2r9uB1 LYS 121 HA 0.08 0.10 0.12 -0.75 4.32 3.86 2r9uB1 LYS 121 HB2 0.06 0.05 0.06 -0.04 1.87 1.99 2r9uB1 LYS 121 HB3 0.06 -0.02 0.10 -0.04 1.79 1.88 2r9uB1 LYS 121 HG2 0.11 0.00 -0.09 -0.04 1.46 1.44 2r9uB1 LYS 121 HG3 0.10 0.02 -0.15 -0.04 1.46 1.39 2r9uB1 LYS 121 HD2 0.06 -0.01 0.01 -0.04 1.69 1.71 2r9uB1 LYS 121 HD3 0.07 -0.04 0.01 -0.04 1.68 1.68 2r9uB1 LYS 121 HE2 0.10 -0.04 0.01 -0.04 2.99 3.03 2r9uB1 LYS 121 HE3 0.09 0.16 0.07 -0.04 2.99 3.27 2r9uB1 SER 122 H 0.03 0.11 -0.38 -0.55 8.46 7.67 2r9uB1 SER 122 HA 0.03 0.14 0.79 -0.75 4.49 4.69 2r9uB1 SER 122 HB2 0.02 0.18 -0.36 -0.04 3.95 3.75 2r9uB1 SER 122 HB3 0.02 -0.09 0.00 -0.04 3.93 3.82 2r9uB1 LEU 123 H 0.03 0.25 -0.23 -0.55 8.37 7.87 2r9uB1 LEU 123 HA 0.02 0.02 0.26 -0.75 4.35 3.90 2r9uB1 LEU 123 HB2 0.04 0.05 0.04 -0.04 1.64 1.72 2r9uB1 LEU 123 HB3 0.02 -0.08 -0.23 -0.04 1.64 1.30 2r9uB1 LEU 123 HG -0.05 0.09 -0.06 -0.04 1.64 1.58 2r9uB1 LEU 123 HD13 -0.14 -0.03 -0.09 -0.04 0.93 0.62 2r9uB1 LEU 123 HD23 -0.09 -0.01 -0.35 -0.04 0.89 0.40 2r9uB1 THR 124 H 0.10 0.59 0.48 -0.55 8.28 8.90 2r9uB1 THR 124 HA -0.01 0.18 0.96 -0.75 4.39 4.76 2r9uB1 THR 124 HB 0.07 -0.08 0.14 -0.04 4.32 4.41 2r9uB1 THR 124 HG23 0.06 0.05 -0.02 -0.04 1.22 1.28 2r9uB1 HIS 125 H 0.15 0.47 0.32 -0.55 8.41 8.80 2r9uB1 HIS 125 HA -0.11 0.32 0.95 -0.75 4.63 5.04 2r9uB1 HIS 125 HB2 0.10 -0.07 0.19 -0.04 3.26 3.44 2r9uB1 HIS 125 HB3 -0.12 -0.09 -0.07 -0.04 3.20 2.88 2r9uB1 HIS 125 HD2 0.14 -0.11 -0.09 -0.04 6.97 6.87 2r9uB1 HIS 125 HE1 0.06 -0.00 -0.06 -0.04 7.75 7.71 2r9uB1 ILE 126 H -0.15 0.80 0.34 -0.55 8.25 8.70 2r9uB1 ILE 126 HA 0.01 0.21 0.81 -0.75 4.18 4.45 2r9uB1 ILE 126 HB -0.06 0.06 -0.08 -0.04 1.89 1.76 2r9uB1 ILE 126 HG12 -0.01 -0.07 -0.20 -0.04 1.49 1.17 2r9uB1 ILE 126 HG13 -0.13 0.07 0.09 -0.04 1.21 1.21 2r9uB1 ILE 126 HG23 0.15 0.01 -0.15 -0.04 0.93 0.90 2r9uB1 ILE 126 HD13 -0.64 -0.01 -0.12 -0.04 0.88 0.07 2r9uB1 TYR 127 H 0.24 0.55 0.34 -0.55 8.29 8.87 2r9uB1 TYR 127 HA 0.24 0.33 1.04 -0.75 4.56 5.42 2r9uB1 TYR 127 HB2 0.04 -0.22 0.30 -0.04 3.06 3.14 2r9uB1 TYR 127 HB3 0.19 -0.03 0.11 -0.04 2.98 3.22 2r9uB1 TYR 127 HD2 0.26 0.06 -0.21 -0.04 7.15 7.21 2r9uB1 TYR 127 HE2 0.29 -0.00 -0.29 -0.04 6.85 6.80 2r9uB1 LEU 128 H 0.36 0.20 0.15 -0.55 8.37 8.53 2r9uB1 LEU 128 HA 0.34 0.17 0.65 -0.75 4.35 4.76 2r9uB1 LEU 128 HB2 0.26 -0.00 -0.06 -0.04 1.64 1.79 2r9uB1 LEU 128 HB3 0.44 0.00 0.02 -0.04 1.64 2.06 2r9uB1 LEU 128 HG 0.16 -0.05 -0.44 -0.04 1.64 1.26 2r9uB1 LEU 128 HD13 0.06 0.01 -0.12 -0.04 0.93 0.84 2r9uB1 LEU 128 HD23 0.24 0.02 -0.15 -0.04 0.89 0.96 2r9uB1 TYR 129 H 0.42 -0.02 0.05 -0.55 8.29 8.19 2r9uB1 TYR 129 HA 0.29 0.18 0.43 -0.75 4.56 4.71 2r9uB1 TYR 129 HB2 0.14 0.06 0.22 -0.04 3.06 3.44 2r9uB1 TYR 129 HB3 0.17 0.00 0.07 -0.04 2.98 3.19 2r9uB1 TYR 129 HD2 0.17 0.05 0.05 -0.04 7.15 7.38 2r9uB1 TYR 129 HE2 0.20 0.04 0.03 -0.04 6.85 7.08 2r9uB1 ASN 130 H 0.29 0.23 0.26 -0.55 8.53 8.77 2r9uB1 ASN 130 HA 0.08 0.09 0.37 -0.75 4.76 4.54 2r9uB1 ASN 130 HB2 0.26 -0.03 -0.03 -0.04 2.88 3.03 2r9uB1 ASN 130 HB3 -0.05 -0.07 0.27 -0.04 2.79 2.90 2r9uB1 ASN 130 HD21 0.04 0.04 0.06 -0.04 7.03 7.14 2r9uB1 ASN 130 HD22 0.06 -0.04 0.06 -0.04 7.74 7.77 2r9uB1 ASN 131 H -0.05 0.16 -0.02 -0.55 8.53 8.08 2r9uB1 ASN 131 HA -0.28 0.29 0.68 -0.75 4.76 4.70 2r9uB1 ASN 131 HB2 -0.95 0.08 0.04 -0.04 2.88 2.00 2r9uB1 ASN 131 HB3 -1.53 0.16 -0.07 -0.04 2.79 1.31 2r9uB1 ASN 131 HD21 -0.02 0.43 -0.14 -0.04 7.03 7.27 2r9uB1 ASN 131 HD22 0.08 0.30 -0.35 -0.04 7.74 7.72 2r9uB1 PRO 132 HA -0.07 0.04 0.63 -0.51 4.44 4.53 2r9uB1 PRO 132 HB2 -0.07 -0.02 0.16 -0.04 2.28 2.32 2r9uB1 PRO 132 HB3 -0.08 -0.02 0.09 -0.04 2.02 1.97 2r9uB1 PRO 132 HG2 -0.15 0.13 -0.26 -0.04 2.03 1.71 2r9uB1 PRO 132 HG3 -0.12 0.04 0.02 -0.04 2.03 1.93 2r9uB1 PRO 132 HD2 -0.28 -0.03 -0.04 -0.04 3.68 3.30 2r9uB1 PRO 132 HD3 -0.12 0.20 0.10 -0.04 3.65 3.78 2r9uB1 TRP 133 H -0.07 0.46 -0.02 -0.55 7.97 7.79 2r9uB1 TRP 133 HA 0.05 0.11 0.30 -0.75 4.62 4.31 2r9uB1 TRP 133 HB2 0.05 -0.03 -0.04 -0.04 3.23 3.17 2r9uB1 TRP 133 HB3 0.05 -0.03 -0.11 -0.04 3.23 3.10 2r9uB1 TRP 133 HD1 0.08 0.15 -0.01 -0.04 7.22 7.39 2r9uB1 TRP 133 HE1 0.10 0.26 0.07 -0.04 10.20 10.58 2r9uB1 TRP 133 HE3 0.05 0.12 -0.67 -0.04 7.59 7.04 2r9uB1 TRP 133 HZ2 0.09 0.03 -0.04 -0.04 7.44 7.49 2r9uB1 TRP 133 HZ3 0.04 -0.08 -0.53 -0.04 7.13 6.52 2r9uB1 TRP 133 HH2 0.09 -0.01 -0.20 -0.04 7.19 7.03 2r9uB1 ASP 134 H 0.27 0.71 0.38 -0.55 8.40 9.21 2r9uB1 ASP 134 HA 0.11 0.08 0.79 -0.75 4.63 4.86 2r9uB1 ASP 134 HB2 0.07 0.12 0.21 -0.04 2.71 3.07 2r9uB1 ASP 134 HB3 0.10 -0.01 0.32 -0.04 2.70 3.07 2r9uB1 CYS 135 H 0.11 0.25 0.20 -0.55 8.50 8.50 2r9uB1 CYS 135 HA 0.08 0.13 0.29 -0.75 4.58 4.33 2r9uB1 CYS 135 HB2 0.07 0.01 0.04 -0.04 2.97 3.06 2r9uB1 CYS 135 HB3 0.06 0.04 0.05 -0.04 2.97 3.08 2r9uB1 GLU 136 H 0.06 0.04 -0.20 -0.55 8.60 7.95 2r9uB1 GLU 136 HA 0.03 0.30 0.85 -0.75 4.29 4.72 2r9uB1 GLU 136 HB2 0.04 -0.02 0.10 -0.04 2.09 2.16 2r9uB1 GLU 136 HB3 0.03 -0.01 0.11 -0.04 1.99 2.07 2r9uB1 GLU 136 HG2 0.03 0.09 0.08 -0.04 2.34 2.49 2r9uB1 GLU 136 HG3 0.04 -0.07 -0.02 -0.04 2.34 2.24 2r9uB1 CYS 137 H 0.05 0.27 -0.11 -0.55 8.50 8.16 2r9uB1 CYS 137 HA 0.03 0.20 0.73 -0.75 4.58 4.79 2r9uB1 CYS 137 HB2 0.04 0.29 0.13 -0.04 2.97 3.39 2r9uB1 CYS 137 HB3 0.06 0.14 0.22 -0.04 2.97 3.36 2r9uB1 ARG 138 H 0.03 0.52 0.09 -0.55 8.46 8.55 2r9uB1 ARG 138 HA 0.03 0.13 0.22 -0.75 4.34 3.97 2r9uB1 ARG 138 HB2 0.02 0.01 -0.35 -0.04 1.90 1.54 2r9uB1 ARG 138 HB3 0.02 -0.02 -0.08 -0.04 1.80 1.68 2r9uB1 ARG 138 HG2 0.03 -0.05 -0.04 -0.04 1.67 1.56 2r9uB1 ARG 138 HG3 0.03 0.02 0.03 -0.04 1.67 1.71 2r9uB1 ARG 138 HD2 0.02 -0.03 -0.07 -0.04 3.22 3.10 2r9uB1 ARG 138 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 2r9uB1 ASP 139 H 0.04 0.11 -0.35 -0.55 8.40 7.65 2r9uB1 ASP 139 HA 0.04 0.05 0.46 -0.75 4.63 4.42 2r9uB1 ASP 139 HB2 0.05 0.07 -0.05 -0.04 2.71 2.75 2r9uB1 ASP 139 HB3 0.05 -0.02 -0.04 -0.04 2.70 2.64 2r9uB1 ILE 140 H 0.06 0.58 -0.30 -0.55 8.25 8.03 2r9uB1 ILE 140 HA 0.06 -0.04 0.54 -0.75 4.18 3.98 2r9uB1 ILE 140 HB 0.09 0.25 0.07 -0.04 1.89 2.26 2r9uB1 ILE 140 HG12 0.07 0.00 -0.19 -0.04 1.49 1.33 2r9uB1 ILE 140 HG13 -0.02 -0.10 -0.03 -0.04 1.21 1.03 2r9uB1 ILE 140 HG23 0.04 0.03 -0.21 -0.04 0.93 0.75 2r9uB1 ILE 140 HD13 0.08 -0.01 -0.01 -0.04 0.88 0.90 2r9uB1 MET 141 H 0.05 0.55 -0.39 -0.55 8.47 8.13 2r9uB1 MET 141 HA 0.03 0.06 0.25 -0.75 4.52 4.11 2r9uB1 MET 141 HB2 0.05 0.08 0.11 -0.04 2.15 2.36 2r9uB1 MET 141 HB3 0.05 -0.03 0.03 -0.04 2.03 2.03 2r9uB1 MET 141 HG2 0.03 0.07 0.04 -0.04 2.63 2.74 2r9uB1 MET 141 HG3 0.03 -0.03 0.03 -0.04 2.56 2.55 2r9uB1 MET 141 HE3 0.02 -0.01 -0.00 -0.04 2.10 2.07 2r9uB1 TYR 142 H 0.14 0.29 -0.21 -0.55 8.29 7.96 2r9uB1 TYR 142 HA 0.03 0.07 0.37 -0.75 4.56 4.29 2r9uB1 TYR 142 HB2 -0.02 -0.04 0.09 -0.04 3.06 3.06 2r9uB1 TYR 142 HB3 -0.06 0.19 0.05 -0.04 2.98 3.12 2r9uB1 TYR 142 HD2 -0.10 0.11 -0.15 -0.04 7.15 6.97 2r9uB1 TYR 142 HE2 -0.35 0.08 -0.07 -0.04 6.85 6.47 2r9uB1 LEU 143 H 0.00 0.20 -0.17 -0.55 8.37 7.87 2r9uB1 LEU 143 HA -0.28 0.03 0.45 -0.75 4.35 3.80 2r9uB1 LEU 143 HB2 -0.24 -0.10 0.07 -0.04 1.64 1.33 2r9uB1 LEU 143 HB3 -0.23 0.14 0.07 -0.04 1.64 1.57 2r9uB1 LEU 143 HG -0.31 0.01 -0.25 -0.04 1.64 1.04 2r9uB1 LEU 143 HD13 -0.24 -0.01 -0.06 -0.04 0.93 0.58 2r9uB1 LEU 143 HD23 -1.36 -0.00 -0.14 -0.04 0.89 -0.66 2r9uB1 ARG 144 H -0.05 0.58 -0.15 -0.55 8.46 8.29 2r9uB1 ARG 144 HA -0.05 -0.04 0.19 -0.75 4.34 3.69 2r9uB1 ARG 144 HB2 -0.02 0.02 -0.03 -0.04 1.90 1.83 2r9uB1 ARG 144 HB3 -0.00 0.01 0.08 -0.04 1.80 1.84 2r9uB1 ARG 144 HG2 -0.01 -0.10 -0.01 -0.04 1.67 1.50 2r9uB1 ARG 144 HG3 -0.01 0.13 0.02 -0.04 1.67 1.77 2r9uB1 ARG 144 HD2 0.01 -0.05 -0.06 -0.04 3.22 3.07 2r9uB1 ARG 144 HD3 0.00 -0.09 -0.16 -0.04 3.22 2.93 2r9uB1 ASN 145 H -0.01 0.60 -0.13 -0.55 8.53 8.44 2r9uB1 ASN 145 HA -0.01 0.05 0.42 -0.75 4.76 4.47 2r9uB1 ASN 145 HB2 0.03 0.05 0.13 -0.04 2.88 3.05 2r9uB1 ASN 145 HB3 0.03 -0.04 -0.01 -0.04 2.79 2.74 2r9uB1 ASN 145 HD21 0.04 -0.06 -0.03 -0.04 7.03 6.94 2r9uB1 ASN 145 HD22 0.08 -0.06 -0.06 -0.04 7.74 7.67 2r9uB1 TRP 146 H 0.00 0.52 -0.18 -0.55 7.97 7.76 2r9uB1 TRP 146 HA 0.01 0.04 0.38 -0.75 4.62 4.31 2r9uB1 TRP 146 HB2 -0.76 0.05 0.10 -0.04 3.23 2.58 2r9uB1 TRP 146 HB3 -0.30 0.03 0.10 -0.04 3.23 3.02 2r9uB1 TRP 146 HD1 -0.02 -0.05 -0.09 -0.04 7.22 7.03 2r9uB1 TRP 146 HE1 -0.13 0.09 -0.15 -0.04 10.20 9.97 2r9uB1 TRP 146 HE3 -0.03 0.03 -0.36 -0.04 7.59 7.20 2r9uB1 TRP 146 HZ2 -0.39 0.11 -0.09 -0.04 7.44 7.02 2r9uB1 TRP 146 HZ3 -0.09 -0.04 -0.16 -0.04 7.13 6.80 2r9uB1 TRP 146 HH2 -0.29 0.02 -0.14 -0.04 7.19 6.74 2r9uB1 VAL 147 H 0.20 0.68 -0.12 -0.55 8.24 8.46 2r9uB1 VAL 147 HA 0.06 0.02 0.40 -0.75 4.13 3.86 2r9uB1 VAL 147 HB 0.02 0.10 0.10 -0.04 2.12 2.30 2r9uB1 VAL 147 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 2r9uB1 VAL 147 HG23 0.16 -0.00 -0.01 -0.04 0.95 1.06 2r9uB1 ALA 148 H -0.02 0.63 -0.14 -0.55 8.40 8.32 2r9uB1 ALA 148 HA -0.07 -0.03 0.37 -0.75 4.34 3.86 2r9uB1 ALA 148 HB3 -0.05 0.01 0.11 -0.04 1.41 1.45 2r9uB1 ASP 149 H -0.16 0.44 -0.37 -0.55 8.40 7.76 2r9uB1 ASP 149 HA -0.26 0.10 0.88 -0.75 4.63 4.59 2r9uB1 ASP 149 HB2 -0.37 0.07 0.06 -0.04 2.71 2.43 2r9uB1 ASP 149 HB3 -0.53 -0.07 0.10 -0.04 2.70 2.16 2r9uB1 HIS 150 H -0.33 0.39 -0.27 -0.55 8.41 7.67 2r9uB1 HIS 150 HA -0.34 0.13 0.71 -0.75 4.63 4.39 2r9uB1 HIS 150 HB2 -1.29 0.00 0.08 -0.04 3.26 2.02 2r9uB1 HIS 150 HB3 -0.59 -0.07 0.13 -0.04 3.20 2.63 2r9uB1 HIS 150 HD2 -0.30 0.02 -0.02 -0.04 6.97 6.62 2r9uB1 HIS 150 HE1 -0.47 -0.09 -0.09 -0.04 7.75 7.06 2r9uB1 THR 151 H -0.17 0.24 -0.12 -0.55 8.28 7.68 2r9uB1 THR 151 HA -0.08 0.06 0.34 -0.75 4.39 3.96 2r9uB1 THR 151 HB -0.06 -0.07 0.08 -0.04 4.32 4.23 2r9uB1 THR 151 HG23 -0.08 0.03 0.06 -0.04 1.22 1.19 2r9uB1 SER 152 H -0.11 0.11 -0.33 -0.55 8.46 7.58 2r9uB1 SER 152 HA -0.08 0.08 0.41 -0.75 4.49 4.15 2r9uB1 SER 152 HB2 -0.07 0.01 0.12 -0.04 3.95 3.97 2r9uB1 SER 152 HB3 -0.08 -0.04 0.06 -0.04 3.93 3.83 2r9uB1 ILE 153 H -0.10 0.35 -0.39 -0.55 8.25 7.57 2r9uB1 ILE 153 HA -0.16 0.37 1.01 -0.75 4.18 4.64 2r9uB1 ILE 153 HB -0.07 -0.14 -0.36 -0.04 1.89 1.28 2r9uB1 ILE 153 HG12 -0.12 -0.01 -0.04 -0.04 1.49 1.29 2r9uB1 ILE 153 HG13 -0.05 -0.03 -0.23 -0.04 1.21 0.86 2r9uB1 ILE 153 HG23 -0.07 0.06 -0.17 -0.04 0.93 0.71 2r9uB1 ILE 153 HD13 -0.04 0.01 -0.18 -0.04 0.88 0.63 2r9uB1 VAL 154 H -0.06 0.24 -0.12 -0.55 8.24 7.75 2r9uB1 VAL 154 HA -0.01 0.16 0.78 -0.75 4.13 4.31 2r9uB1 VAL 154 HB 0.00 0.02 0.11 -0.04 2.12 2.21 2r9uB1 VAL 154 HG13 0.08 -0.01 -0.07 -0.04 0.97 0.93 2r9uB1 VAL 154 HG23 0.09 0.04 -0.01 -0.04 0.95 1.03 2r9uB1 MET 155 H -0.08 0.56 0.45 -0.55 8.47 8.84 2r9uB1 MET 155 HA -0.03 0.21 0.86 -0.75 4.52 4.81 2r9uB1 MET 155 HB2 -0.73 -0.07 -0.09 -0.04 2.15 1.22 2r9uB1 MET 155 HB3 0.04 -0.07 -0.13 -0.04 2.03 1.83 2r9uB1 MET 155 HG2 -0.24 0.19 -0.35 -0.04 2.63 2.19 2r9uB1 MET 155 HG3 -0.18 -0.08 -0.09 -0.04 2.56 2.18 2r9uB1 MET 155 HE3 -0.31 0.08 -0.04 -0.04 2.10 1.78 2r9uB1 ARG 156 H 0.05 0.68 0.40 -0.55 8.46 9.03 2r9uB1 ARG 156 HA 0.26 0.09 0.68 -0.75 4.34 4.61 2r9uB1 ARG 156 HB2 -0.60 -0.02 0.17 -0.04 1.90 1.42 2r9uB1 ARG 156 HB3 -0.15 0.01 0.08 -0.04 1.80 1.70 2r9uB1 ARG 156 HG2 -0.05 0.08 0.05 -0.04 1.67 1.71 2r9uB1 ARG 156 HG3 -0.11 0.01 -0.30 -0.04 1.67 1.23 2r9uB1 ARG 156 HD2 -0.15 0.02 -0.04 -0.04 3.22 3.01 2r9uB1 ARG 156 HD3 -0.10 -0.03 -0.02 -0.04 3.22 3.04 2r9uB1 TRP 157 H 0.16 0.14 0.12 -0.55 7.97 7.84 2r9uB1 TRP 157 HA 0.08 0.00 0.73 -0.75 4.62 4.68 2r9uB1 TRP 157 HB2 -0.00 0.00 -0.06 -0.04 3.23 3.13 2r9uB1 TRP 157 HB3 0.04 0.00 0.06 -0.04 3.23 3.28 2r9uB1 TRP 157 HD1 -0.03 0.01 -0.20 -0.04 7.22 6.96 2r9uB1 TRP 157 HE1 -0.03 0.04 -0.07 -0.04 10.20 10.10 2r9uB1 TRP 157 HE3 0.09 0.00 -0.26 -0.04 7.59 7.38 2r9uB1 TRP 157 HZ2 -0.02 0.06 0.04 -0.04 7.44 7.48 2r9uB1 TRP 157 HZ3 0.06 -0.01 -0.05 -0.04 7.13 7.08 2r9uB1 TRP 157 HH2 0.01 0.01 0.03 -0.04 7.19 7.20 2r9uB1 ASP 158 H -0.63 0.67 -0.04 -0.55 8.40 7.85 2r9uB1 ASP 158 HA -0.12 0.12 0.42 -0.75 4.63 4.29 2r9uB1 ASP 158 HB2 -0.13 0.01 0.16 -0.04 2.71 2.70 2r9uB1 ASP 158 HB3 -0.09 0.06 0.12 -0.04 2.70 2.75 2r9uB1 GLY 159 H -0.49 0.14 -0.11 -0.55 8.43 7.43 2r9uB1 GLY 159 HA2 -0.09 0.02 0.37 -0.51 4.01 3.80 2r9uB1 GLY 159 HA3 -0.27 0.18 0.68 -0.51 4.01 4.08 2r9uB1 LYS 160 H -0.77 0.43 -0.45 -0.55 8.42 7.09 2r9uB1 LYS 160 HA -1.68 0.15 0.68 -0.75 4.32 2.72 2r9uB1 LYS 160 HB2 -0.25 -0.01 0.11 -0.04 1.87 1.68 2r9uB1 LYS 160 HB3 -0.30 0.03 -0.09 -0.04 1.79 1.39 2r9uB1 LYS 160 HG2 -0.31 -0.01 -0.04 -0.04 1.46 1.06 2r9uB1 LYS 160 HG3 -0.23 0.18 -0.31 -0.04 1.46 1.06 2r9uB1 LYS 160 HD2 -0.10 -0.00 -0.02 -0.04 1.69 1.53 2r9uB1 LYS 160 HD3 -0.13 -0.03 -0.04 -0.04 1.68 1.45 2r9uB1 LYS 160 HE2 -0.10 -0.01 -0.03 -0.04 2.99 2.80 2r9uB1 LYS 160 HE3 -0.07 0.06 -0.01 -0.04 2.99 2.93 2r9uB1 ALA 161 H -0.14 0.14 0.10 -0.55 8.40 7.95 2r9uB1 ALA 161 HA 0.27 0.05 0.47 -0.75 4.34 4.37 2r9uB1 ALA 161 HB3 0.45 0.02 0.03 -0.04 1.41 1.87 2r9uB1 VAL 162 H 0.07 0.68 0.39 -0.55 8.24 8.83 2r9uB1 VAL 162 HA -0.03 0.16 0.91 -0.75 4.13 4.41 2r9uB1 VAL 162 HB -0.06 -0.07 0.05 -0.04 2.12 2.00 2r9uB1 VAL 162 HG13 -0.05 0.02 -0.17 -0.04 0.97 0.73 2r9uB1 VAL 162 HG23 -0.14 0.05 -0.20 -0.04 0.95 0.61 2r9uB1 ASN 163 H -0.03 0.16 0.11 -0.55 8.53 8.22 2r9uB1 ASN 163 HA -0.05 0.19 0.51 -0.75 4.76 4.65 2r9uB1 ASN 163 HB2 -0.07 0.03 0.11 -0.04 2.88 2.91 2r9uB1 ASN 163 HB3 -0.04 -0.08 0.22 -0.04 2.79 2.84 2r9uB1 ASN 163 HD21 -0.06 0.44 0.16 -0.04 7.03 7.53 2r9uB1 ASN 163 HD22 -0.06 0.37 0.09 -0.04 7.74 8.09 2r9uB1 ASP 164 H -0.02 0.42 0.32 -0.55 8.40 8.58 2r9uB1 ASP 164 HA -0.02 0.16 0.69 -0.75 4.63 4.70 2r9uB1 ASP 164 HB2 -0.02 0.08 -0.18 -0.04 2.71 2.54 2r9uB1 ASP 164 HB3 -0.01 -0.08 0.10 -0.04 2.70 2.67 2r9uB1 PRO 165 HA 0.01 0.07 0.52 -0.51 4.44 4.54 2r9uB1 PRO 165 HB2 -0.02 0.00 0.01 -0.04 2.28 2.24 2r9uB1 PRO 165 HB3 -0.03 0.12 0.20 -0.04 2.02 2.27 2r9uB1 PRO 165 HG2 -0.02 -0.00 0.01 -0.04 2.03 1.98 2r9uB1 PRO 165 HG3 -0.04 0.08 0.05 -0.04 2.03 2.08 2r9uB1 PRO 165 HD2 -0.02 0.08 0.14 -0.04 3.68 3.84 2r9uB1 PRO 165 HD3 -0.03 0.25 0.00 -0.04 3.65 3.83 2r9uB1 ASP 166 H 0.01 0.15 -0.28 -0.55 8.40 7.73 2r9uB1 ASP 166 HA 0.02 0.12 0.79 -0.75 4.63 4.81 2r9uB1 ASP 166 HB2 0.01 0.01 0.02 -0.04 2.71 2.70 2r9uB1 ASP 166 HB3 0.02 0.05 0.11 -0.04 2.70 2.84 2r9uB1 SER 167 H 0.06 0.31 -0.41 -0.55 8.46 7.88 2r9uB1 SER 167 HA 0.08 0.15 0.32 -0.75 4.49 4.28 2r9uB1 SER 167 HB2 0.05 -0.11 0.07 -0.04 3.95 3.93 2r9uB1 SER 167 HB3 0.02 0.02 -0.00 -0.04 3.93 3.93 2r9uB1 ALA 168 H 0.11 0.15 -0.23 -0.55 8.40 7.89 2r9uB1 ALA 168 HA 0.38 0.10 0.61 -0.75 4.34 4.69 2r9uB1 ALA 168 HB3 -0.08 0.00 -0.00 -0.04 1.41 1.29 2r9uB1 LYS 169 H 0.39 0.21 0.11 -0.55 8.42 8.57 2r9uB1 LYS 169 HA 0.14 0.12 0.78 -0.75 4.32 4.61 2r9uB1 LYS 169 HB2 0.17 -0.07 -0.04 -0.04 1.87 1.90 2r9uB1 LYS 169 HB3 0.12 0.00 -0.24 -0.04 1.79 1.63 2r9uB1 LYS 169 HG2 0.09 0.10 -0.34 -0.04 1.46 1.27 2r9uB1 LYS 169 HG3 0.14 -0.06 -0.40 -0.04 1.46 1.10 2r9uB1 LYS 169 HD2 0.10 -0.11 -0.03 -0.04 1.69 1.61 2r9uB1 LYS 169 HD3 0.07 0.28 -0.01 -0.04 1.68 1.98 2r9uB1 LYS 169 HE2 0.07 -0.10 -0.01 -0.04 2.99 2.91 2r9uB1 LYS 169 HE3 0.05 -0.05 -0.01 -0.04 2.99 2.93 2r9uB1 CYS 170 H 0.13 0.70 0.07 -0.55 8.50 8.85 2r9uB1 CYS 170 HA 0.25 0.11 0.47 -0.75 4.58 4.65 2r9uB1 CYS 170 HB2 0.09 -0.17 0.04 -0.04 2.97 2.89 2r9uB1 CYS 170 HB3 0.10 -0.01 0.02 -0.04 2.97 3.04 2r9uB1 ALA 171 H 0.13 0.75 0.26 -0.55 8.40 8.99 2r9uB1 ALA 171 HA 0.05 0.04 0.25 -0.75 4.34 3.92 2r9uB1 ALA 171 HB3 0.02 -0.02 0.04 -0.04 1.41 1.41 2r9uB1 GLY 172 H 0.03 0.17 0.13 -0.55 8.43 8.21 2r9uB1 GLY 172 HA2 0.02 0.02 0.41 -0.51 4.01 3.95 2r9uB1 GLY 172 HA3 0.03 0.11 0.43 -0.51 4.01 4.06 2r9uB1 THR 173 H 0.04 0.44 -0.02 -0.55 8.28 8.20 2r9uB1 THR 173 HA 0.03 0.09 0.28 -0.75 4.39 4.04 2r9uB1 THR 173 HB 0.03 0.01 0.05 -0.04 4.32 4.37 2r9uB1 THR 173 HG23 0.03 0.02 0.04 -0.04 1.22 1.27 2r9uB1 ASN 174 H 0.06 0.42 -0.33 -0.55 8.53 8.14 2r9uB1 ASN 174 HA 0.08 0.05 0.16 -0.75 4.76 4.29 2r9uB1 ASN 174 HB2 0.04 0.18 -0.36 -0.04 2.88 2.70 2r9uB1 ASN 174 HB3 0.04 -0.04 0.15 -0.04 2.79 2.90 2r9uB1 ASN 174 HD21 0.04 -0.04 -0.03 -0.04 7.03 6.96 2r9uB1 ASN 174 HD22 0.03 0.02 -0.04 -0.04 7.74 7.71 2r9uB1 THR 175 H 0.05 -0.01 -0.43 -0.55 8.28 7.35 2r9uB1 THR 175 HA 0.04 0.18 0.62 -0.75 4.39 4.48 2r9uB1 THR 175 HB 0.03 0.06 -0.01 -0.04 4.32 4.36 2r9uB1 THR 175 HG23 0.03 0.03 -0.05 -0.04 1.22 1.19 2r9uB1 PRO 176 HA 0.06 0.23 0.51 -0.51 4.44 4.73 2r9uB1 PRO 176 HB2 0.02 -0.17 0.08 -0.04 2.28 2.17 2r9uB1 PRO 176 HB3 0.02 0.05 0.17 -0.04 2.02 2.22 2r9uB1 PRO 176 HG2 0.02 0.01 0.10 -0.04 2.03 2.12 2r9uB1 PRO 176 HG3 0.03 0.16 0.13 -0.04 2.03 2.32 2r9uB1 PRO 176 HD2 0.02 0.05 0.19 -0.04 3.68 3.90 2r9uB1 PRO 176 HD3 0.03 0.21 0.26 -0.04 3.65 4.12 2r9uB1 VAL 177 H 0.03 0.85 0.30 -0.55 8.24 8.87 2r9uB1 VAL 177 HA 0.01 0.03 0.37 -0.75 4.13 3.79 2r9uB1 VAL 177 HB -0.13 0.04 -0.01 -0.04 2.12 1.98 2r9uB1 VAL 177 HG13 -0.17 -0.01 -0.29 -0.04 0.97 0.46 2r9uB1 VAL 177 HG23 -0.14 -0.02 -0.32 -0.04 0.95 0.43 2r9uB1 ARG 178 H -0.01 0.14 -0.18 -0.55 8.46 7.86 2r9uB1 ARG 178 HA -0.02 0.10 0.43 -0.75 4.34 4.09 2r9uB1 ARG 178 HB2 -0.02 0.04 0.03 -0.04 1.90 1.90 2r9uB1 ARG 178 HB3 -0.02 -0.00 0.03 -0.04 1.80 1.77 2r9uB1 ARG 178 HG2 -0.00 -0.04 -0.03 -0.04 1.67 1.55 2r9uB1 ARG 178 HG3 -0.01 0.04 -0.27 -0.04 1.67 1.38 2r9uB1 ARG 178 HD2 -0.03 0.02 -0.11 -0.04 3.22 3.07 2r9uB1 ARG 178 HD3 -0.02 0.06 -0.13 -0.04 3.22 3.09 2r9uB1 ALA 179 H 0.00 0.14 -0.40 -0.55 8.40 7.59 2r9uB1 ALA 179 HA -0.00 0.10 0.52 -0.75 4.34 4.21 2r9uB1 ALA 179 HB3 0.01 0.01 0.03 -0.04 1.41 1.41 2r9uB1 VAL 180 H 0.01 0.36 -0.45 -0.55 8.24 7.61 2r9uB1 VAL 180 HA 0.02 -0.05 0.24 -0.75 4.13 3.58 2r9uB1 VAL 180 HB 0.01 0.10 0.04 -0.04 2.12 2.23 2r9uB1 VAL 180 HG13 0.02 -0.03 -0.31 -0.04 0.97 0.61 2r9uB1 VAL 180 HG23 0.03 -0.01 -0.01 -0.04 0.95 0.92 2r9uB1 THR 181 H 0.01 0.11 0.16 -0.55 8.28 8.01 2r9uB1 THR 181 HA 0.01 0.21 0.80 -0.75 4.39 4.65 2r9uB1 THR 181 HB 0.01 -0.05 0.08 -0.04 4.32 4.32 2r9uB1 THR 181 HG23 0.01 0.05 0.02 -0.04 1.22 1.26 2r9uB1 GLU 182 H 0.01 0.20 0.14 -0.55 8.60 8.41 2r9uB1 GLU 182 HA 0.02 0.08 0.25 -0.75 4.29 3.89 2r9uB1 GLU 182 HB2 0.02 0.03 0.13 -0.04 2.09 2.22 2r9uB1 GLU 182 HB3 0.01 -0.01 0.07 -0.04 1.99 2.03 2r9uB1 GLU 182 HG2 0.02 0.05 -0.05 -0.04 2.34 2.32 2r9uB1 GLU 182 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 2r9uB1 ALA 183 H 0.01 0.02 -0.22 -0.55 8.40 7.66 2r9uB1 ALA 183 HA 0.01 0.09 0.34 -0.75 4.34 4.03 2r9uB1 ALA 183 HB3 0.01 -0.00 0.05 -0.04 1.41 1.43 2r9uB1 SER 184 H 0.01 0.16 -0.32 -0.55 8.46 7.78 2r9uB1 SER 184 HA 0.02 0.06 0.55 -0.75 4.49 4.36 2r9uB1 SER 184 HB2 0.02 -0.03 0.13 -0.04 3.95 4.02 2r9uB1 SER 184 HB3 0.02 -0.11 0.09 -0.04 3.93 3.89 2r9uB1 THR 185 H 0.02 0.46 -0.34 -0.55 8.28 7.86 2r9uB1 THR 185 HA 0.03 0.22 0.82 -0.75 4.39 4.70 2r9uB1 THR 185 HB 0.03 -0.16 -0.48 -0.04 4.32 3.67 2r9uB1 THR 185 HG23 0.03 0.10 -0.23 -0.04 1.22 1.08 2r9uB1 SER 186 H 0.02 0.66 0.34 -0.55 8.46 8.94 2r9uB1 SER 186 HA 0.02 0.26 0.85 -0.75 4.49 4.86 2r9uB1 SER 186 HB2 0.02 0.16 -0.05 -0.04 3.95 4.04 2r9uB1 SER 186 HB3 0.02 0.01 0.12 -0.04 3.93 4.04 2r9uB1 PRO 187 HA 0.02 0.01 0.67 -0.51 4.44 4.63 2r9uB1 PRO 187 HB2 0.01 0.06 0.05 -0.04 2.28 2.35 2r9uB1 PRO 187 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 2r9uB1 PRO 187 HG2 0.01 0.04 0.07 -0.04 2.03 2.10 2r9uB1 PRO 187 HG3 0.01 0.09 0.08 -0.04 2.03 2.17 2r9uB1 PRO 187 HD2 0.01 0.13 0.27 -0.04 3.68 4.05 2r9uB1 PRO 187 HD3 0.01 0.22 0.16 -0.04 3.65 4.01 2r9uB1 SER 188 H 0.01 0.15 -0.14 -0.55 8.46 7.94 2r9uB1 SER 188 HA 0.01 0.19 0.73 -0.75 4.49 4.67 2r9uB1 SER 188 HB2 0.01 0.03 0.15 -0.04 3.95 4.10 2r9uB1 SER 188 HB3 0.01 0.02 0.04 -0.04 3.93 3.95 2r9uB1 LYS 189 H 0.02 0.18 -0.47 -0.55 8.42 7.60 2r9uB1 LYS 189 HA 0.01 0.22 0.87 -0.75 4.32 4.67 2r9uB1 LYS 189 HB2 0.02 0.12 0.07 -0.04 1.87 2.04 2r9uB1 LYS 189 HB3 0.02 -0.01 0.11 -0.04 1.79 1.87 2r9uB1 LYS 189 HG2 0.01 0.05 -0.08 -0.04 1.46 1.40 2r9uB1 LYS 189 HG3 0.01 -0.09 -0.10 -0.04 1.46 1.25 2r9uB1 LYS 189 HD2 0.02 0.05 0.03 -0.04 1.69 1.75 2r9uB1 LYS 189 HD3 0.02 -0.01 0.01 -0.04 1.68 1.65 2r9uB1 LYS 189 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2r9uB1 LYS 189 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 2r9uB1 CYS 190 H 0.01 0.22 -0.49 -0.55 8.50 7.69 2r9uB1 CYS 190 HA 0.02 0.23 0.72 -0.75 4.58 4.80 2r9uB1 CYS 190 HB2 0.01 0.10 0.01 -0.04 2.97 3.05 2r9uB1 CYS 190 HB3 0.02 -0.00 0.03 -0.04 2.97 2.98