============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 5 1.000 -38.078 -10.630 1.529 -99.200 -91.000 PHE 6 1.000 -45.226 -13.712 4.911 -99.200 -91.000 PHE 11 1.000 -39.760 0.599 17.155 -99.200 -91.000 HIS 13 0.900 -46.971 2.500 10.978 -99.200 -91.000 TYR 18 0.840 -35.368 0.501 2.244 -99.200 -91.000 TYR 21 0.840 -40.233 6.717 -0.489 -99.200 -91.000 TYR 36 0.840 -47.928 -9.944 2.668 -99.200 -91.000 PHE 43 1.000 -50.087 -11.586 14.727 -99.200 -91.000 TYR 54 0.840 -37.465 -15.925 34.282 -99.200 -91.000 TYR 68 0.840 -42.587 -20.518 19.325 -99.200 -91.000 TYR 71 0.840 -43.313 -20.616 12.663 -99.200 -91.000 TYR 73 0.840 -51.660 -13.417 10.279 -99.200 -91.000 TYR 78 0.840 -49.994 -14.237 4.207 -99.200 -91.000 PHE 82 1.000 -34.419 -20.103 5.207 -99.200 -91.000 TRP 89 1.040 -26.127 -10.128 18.865 -99.200 -91.000 TRP6 89 1.020 -27.856 -10.032 20.479 -99.200 -91.000 TYR 114 0.840 -36.787 -3.597 23.791 -99.200 -91.000 PHE 134 1.000 -23.055 -2.295 12.453 -99.200 -91.000 TYR 162 0.840 -13.764 1.505 -13.305 -99.200 -91.000 TYR 165 0.840 -13.921 11.427 -12.921 -99.200 -91.000 TYR 171 0.840 -19.798 21.682 -10.052 -99.200 -91.000 HIS 184 0.900 -14.253 5.278 -31.714 -99.200 -91.000 HIS 185 0.900 -9.456 8.586 -30.314 -99.200 -91.000 TRP 191 1.040 -11.549 -1.974 -20.802 -99.200 -91.000 TRP6 191 1.020 -11.661 -4.117 -19.820 -99.200 -91.000 TRP 194 1.040 -12.775 0.711 -17.189 -99.200 -91.000 TRP6 194 1.020 -14.046 -1.273 -17.066 -99.200 -91.000 HIS 195 0.900 -7.825 -3.355 -15.968 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oy5A1 ASN 4 HA 0.01 0.07 0.21 -0.75 4.76 4.29 1oy5A1 ASN 4 HB2 0.01 -0.06 0.03 -0.04 2.88 2.83 1oy5A1 ASN 4 HB3 0.02 0.02 0.05 -0.04 2.79 2.84 1oy5A1 ASN 4 HD21 0.01 -0.06 0.03 -0.04 7.03 6.97 1oy5A1 ASN 4 HD22 0.01 -0.01 0.04 -0.04 7.74 7.73 1oy5A1 PRO 5 HA -0.01 0.13 0.22 -0.51 4.44 4.27 1oy5A1 PRO 5 HB2 0.01 -0.06 -0.25 -0.04 2.28 1.94 1oy5A1 PRO 5 HB3 0.01 0.27 0.06 -0.04 2.02 2.31 1oy5A1 PRO 5 HG2 0.04 0.00 0.00 -0.04 2.03 2.03 1oy5A1 PRO 5 HG3 0.03 -0.02 0.00 -0.04 2.03 2.00 1oy5A1 PRO 5 HD2 0.02 0.30 -0.72 -0.04 3.68 3.24 1oy5A1 PRO 5 HD3 0.01 0.21 0.23 -0.04 3.65 4.06 1oy5A1 LEU 6 H -0.04 0.26 0.19 -0.55 8.37 8.24 1oy5A1 LEU 6 HA -0.10 0.13 0.63 -0.75 4.35 4.25 1oy5A1 LEU 6 HB2 -0.10 0.16 0.18 -0.04 1.64 1.84 1oy5A1 LEU 6 HB3 -0.09 0.01 0.23 -0.04 1.64 1.75 1oy5A1 LEU 6 HG -0.57 -0.15 -0.35 -0.04 1.64 0.53 1oy5A1 LEU 6 HD13 -0.35 0.07 -0.34 -0.04 0.93 0.28 1oy5A1 LEU 6 HD23 -0.15 0.01 -0.08 -0.04 0.89 0.62 1oy5A1 ARG 7 H -0.15 0.61 0.36 -0.55 8.46 8.73 1oy5A1 ARG 7 HA -0.15 0.15 1.09 -0.75 4.34 4.68 1oy5A1 ARG 7 HB2 -0.03 0.04 0.25 -0.04 1.90 2.12 1oy5A1 ARG 7 HB3 -0.35 -0.08 -0.02 -0.04 1.80 1.32 1oy5A1 ARG 7 HG2 0.07 -0.06 -0.11 -0.04 1.67 1.52 1oy5A1 ARG 7 HG3 0.04 0.28 0.04 -0.04 1.67 1.99 1oy5A1 ARG 7 HD2 0.21 0.03 -0.00 -0.04 3.22 3.41 1oy5A1 ARG 7 HD3 0.16 -0.10 -0.05 -0.04 3.22 3.20 1oy5A1 PHE 8 H -0.11 0.76 0.42 -0.55 8.34 8.86 1oy5A1 PHE 8 HA -0.12 0.27 1.04 -0.75 4.62 5.06 1oy5A1 PHE 8 HB2 -0.12 0.01 0.19 -0.04 3.15 3.18 1oy5A1 PHE 8 HB3 -0.07 -0.12 -0.10 -0.04 3.06 2.73 1oy5A1 PHE 8 HD2 -0.03 0.02 -0.10 -0.04 7.28 7.13 1oy5A1 PHE 8 HE2 -0.00 -0.00 -0.15 -0.04 7.38 7.19 1oy5A1 PHE 8 HZ -0.01 0.01 -0.16 -0.04 7.32 7.12 1oy5A1 PHE 9 H 0.24 0.55 0.37 -0.55 8.34 8.95 1oy5A1 PHE 9 HA 0.11 0.26 0.91 -0.75 4.62 5.16 1oy5A1 PHE 9 HB2 0.01 -0.08 0.21 -0.04 3.15 3.25 1oy5A1 PHE 9 HB3 -0.02 -0.04 0.02 -0.04 3.06 2.99 1oy5A1 PHE 9 HD2 -0.16 0.01 -0.16 -0.04 7.28 6.93 1oy5A1 PHE 9 HE2 -1.13 0.02 -0.14 -0.04 7.38 6.09 1oy5A1 PHE 9 HZ -0.63 0.08 -0.12 -0.04 7.32 6.61 1oy5A1 VAL 10 H 0.15 0.60 0.14 -0.55 8.24 8.59 1oy5A1 VAL 10 HA 0.08 0.24 1.10 -0.75 4.13 4.80 1oy5A1 VAL 10 HB 0.05 -0.10 0.10 -0.04 2.12 2.13 1oy5A1 VAL 10 HG13 -0.00 -0.01 -0.15 -0.04 0.97 0.77 1oy5A1 VAL 10 HG23 0.01 0.02 -0.27 -0.04 0.95 0.68 1oy5A1 LEU 11 H 0.04 0.57 0.31 -0.55 8.37 8.74 1oy5A1 LEU 11 HA 0.01 0.20 0.66 -0.75 4.35 4.47 1oy5A1 LEU 11 HB2 -0.02 0.00 0.26 -0.04 1.64 1.84 1oy5A1 LEU 11 HB3 -0.04 -0.07 -0.02 -0.04 1.64 1.48 1oy5A1 LEU 11 HG -0.09 0.01 -0.05 -0.04 1.64 1.47 1oy5A1 LEU 11 HD13 0.00 0.02 -0.19 -0.04 0.93 0.72 1oy5A1 LEU 11 HD23 -0.06 0.00 -0.04 -0.04 0.89 0.75 1oy5A1 THR 12 H 0.01 0.64 0.47 -0.55 8.28 8.85 1oy5A1 THR 12 HA -0.06 0.14 0.80 -0.75 4.39 4.51 1oy5A1 THR 12 HB -0.00 0.15 -0.30 -0.04 4.32 4.12 1oy5A1 THR 12 HG23 0.05 0.09 -0.27 -0.04 1.22 1.05 1oy5A1 ILE 13 H -0.22 0.23 0.18 -0.55 8.25 7.90 1oy5A1 ILE 13 HA -0.14 0.02 0.81 -0.75 4.18 4.12 1oy5A1 ILE 13 HB -0.34 0.05 0.19 -0.04 1.89 1.75 1oy5A1 ILE 13 HG12 -0.52 -0.01 0.09 -0.04 1.49 1.00 1oy5A1 ILE 13 HG13 -1.70 0.03 -0.16 -0.04 1.21 -0.66 1oy5A1 ILE 13 HG23 -0.12 0.00 -0.01 -0.04 0.93 0.77 1oy5A1 ILE 13 HD13 -0.31 0.02 0.01 -0.04 0.88 0.56 1oy5A1 PHE 14 H -0.06 0.02 -0.25 -0.55 8.34 7.50 1oy5A1 PHE 14 HA -0.01 0.25 0.83 -0.75 4.62 4.94 1oy5A1 PHE 14 HB2 -0.01 -0.03 0.13 -0.04 3.15 3.20 1oy5A1 PHE 14 HB3 0.00 -0.02 0.11 -0.04 3.06 3.11 1oy5A1 PHE 14 HD2 -0.03 -0.00 0.02 -0.04 7.28 7.22 1oy5A1 PHE 14 HE2 -0.03 0.04 -0.01 -0.04 7.38 7.33 1oy5A1 PHE 14 HZ 0.01 0.04 -0.01 -0.04 7.32 7.31 1oy5A1 PRO 15 HA 0.12 0.10 0.31 -0.51 4.44 4.46 1oy5A1 PRO 15 HB2 0.36 0.08 -0.07 -0.04 2.28 2.61 1oy5A1 PRO 15 HB3 0.16 0.11 -0.09 -0.04 2.02 2.15 1oy5A1 PRO 15 HG2 0.11 0.09 0.02 -0.04 2.03 2.21 1oy5A1 PRO 15 HG3 0.09 0.01 -0.00 -0.04 2.03 2.09 1oy5A1 PRO 15 HD2 0.06 0.25 -0.10 -0.04 3.68 3.85 1oy5A1 PRO 15 HD3 0.03 0.08 -0.52 -0.04 3.65 3.19 1oy5A1 HIS 16 H 0.31 0.16 -0.22 -0.55 8.41 8.12 1oy5A1 HIS 16 HA 0.05 0.07 0.28 -0.75 4.63 4.28 1oy5A1 HIS 16 HB2 0.07 -0.00 0.01 -0.04 3.26 3.29 1oy5A1 HIS 16 HB3 0.05 0.07 0.02 -0.04 3.20 3.28 1oy5A1 HIS 16 HD2 0.04 0.03 -0.01 -0.04 6.97 6.98 1oy5A1 HIS 16 HE1 0.04 0.04 -0.01 -0.04 7.75 7.78 1oy5A1 ILE 17 H 0.17 0.23 -0.43 -0.55 8.25 7.67 1oy5A1 ILE 17 HA 0.08 0.08 0.42 -0.75 4.18 4.00 1oy5A1 ILE 17 HB 0.10 0.14 0.10 -0.04 1.89 2.19 1oy5A1 ILE 17 HG12 -0.02 0.04 -0.00 -0.04 1.49 1.47 1oy5A1 ILE 17 HG13 0.02 -0.06 -0.02 -0.04 1.21 1.11 1oy5A1 ILE 17 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.73 1oy5A1 ILE 17 HD13 -0.08 -0.02 0.00 -0.04 0.88 0.74 1oy5A1 ILE 18 H 0.09 0.38 -0.13 -0.55 8.25 8.04 1oy5A1 ILE 18 HA 0.04 0.03 0.35 -0.75 4.18 3.86 1oy5A1 ILE 18 HB 0.05 0.12 0.13 -0.04 1.89 2.15 1oy5A1 ILE 18 HG12 0.07 0.04 0.06 -0.04 1.49 1.62 1oy5A1 ILE 18 HG13 0.04 0.01 -0.04 -0.04 1.21 1.18 1oy5A1 ILE 18 HG23 -0.00 0.01 -0.13 -0.04 0.93 0.76 1oy5A1 ILE 18 HD13 -0.01 -0.03 -0.13 -0.04 0.88 0.67 1oy5A1 SER 19 H 0.06 0.30 -0.09 -0.55 8.46 8.19 1oy5A1 SER 19 HA -0.01 0.11 0.27 -0.75 4.49 4.11 1oy5A1 SER 19 HB2 -0.05 0.06 0.05 -0.04 3.95 3.97 1oy5A1 SER 19 HB3 -0.02 -0.03 0.02 -0.04 3.93 3.86 1oy5A1 CYS 20 H 0.07 0.58 -0.26 -0.55 8.50 8.34 1oy5A1 CYS 20 HA 0.06 0.06 0.36 -0.75 4.58 4.30 1oy5A1 CYS 20 HB2 0.08 -0.04 0.08 -0.04 2.97 3.05 1oy5A1 CYS 20 HB3 0.10 0.07 0.11 -0.04 2.97 3.21 1oy5A1 TYR 21 H 0.17 0.35 -0.34 -0.55 8.29 7.93 1oy5A1 TYR 21 HA 0.10 0.04 0.47 -0.75 4.56 4.42 1oy5A1 TYR 21 HB2 0.01 0.01 0.07 -0.04 3.06 3.10 1oy5A1 TYR 21 HB3 -0.01 0.07 0.04 -0.04 2.98 3.04 1oy5A1 TYR 21 HD2 -0.02 0.03 -0.13 -0.04 7.15 6.99 1oy5A1 TYR 21 HE2 -0.03 -0.01 -0.05 -0.04 6.85 6.73 1oy5A1 SER 22 H 0.08 0.41 -0.24 -0.55 8.46 8.16 1oy5A1 SER 22 HA 0.01 0.01 0.41 -0.75 4.49 4.17 1oy5A1 SER 22 HB2 -0.03 0.13 0.06 -0.04 3.95 4.07 1oy5A1 SER 22 HB3 -0.04 -0.00 0.06 -0.04 3.93 3.90 1oy5A1 GLU 23 H -0.11 0.25 -0.61 -0.55 8.60 7.58 1oy5A1 GLU 23 HA -0.27 0.17 0.70 -0.75 4.29 4.14 1oy5A1 GLU 23 HB2 -0.41 0.12 0.05 -0.04 2.09 1.81 1oy5A1 GLU 23 HB3 -0.82 -0.06 0.09 -0.04 1.99 1.16 1oy5A1 GLU 23 HG2 -0.22 -0.01 0.02 -0.04 2.34 2.09 1oy5A1 GLU 23 HG3 -0.15 0.06 -0.14 -0.04 2.34 2.06 1oy5A1 TYR 24 H -0.13 0.32 -0.24 -0.55 8.29 7.69 1oy5A1 TYR 24 HA -0.10 0.21 0.89 -0.75 4.56 4.81 1oy5A1 TYR 24 HB2 -0.24 0.02 -0.04 -0.04 3.06 2.77 1oy5A1 TYR 24 HB3 -0.13 -0.09 0.10 -0.04 2.98 2.82 1oy5A1 TYR 24 HD2 -0.11 0.04 -0.01 -0.04 7.15 7.03 1oy5A1 TYR 24 HE2 -0.05 0.03 0.00 -0.04 6.85 6.80 1oy5A1 GLY 25 H 0.05 0.15 0.14 -0.55 8.43 8.21 1oy5A1 GLY 25 HA2 -0.02 0.09 0.34 -0.51 4.01 3.91 1oy5A1 GLY 25 HA3 -0.06 0.03 0.40 -0.51 4.01 3.87 1oy5A1 ILE 26 H -0.02 0.17 0.19 -0.55 8.25 8.04 1oy5A1 ILE 26 HA -0.01 0.10 0.38 -0.75 4.18 3.90 1oy5A1 ILE 26 HB 0.02 0.03 0.03 -0.04 1.89 1.94 1oy5A1 ILE 26 HG12 0.00 -0.06 0.11 -0.04 1.49 1.50 1oy5A1 ILE 26 HG13 0.01 0.08 0.02 -0.04 1.21 1.27 1oy5A1 ILE 26 HG23 0.01 0.03 -0.08 -0.04 0.93 0.85 1oy5A1 ILE 26 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.75 1oy5A1 VAL 27 H -0.01 0.14 -0.13 -0.55 8.24 7.70 1oy5A1 VAL 27 HA 0.03 0.11 0.37 -0.75 4.13 3.89 1oy5A1 VAL 27 HB 0.02 0.14 0.06 -0.04 2.12 2.30 1oy5A1 VAL 27 HG13 0.03 0.02 -0.16 -0.04 0.97 0.82 1oy5A1 VAL 27 HG23 0.14 -0.01 -0.12 -0.04 0.95 0.92 1oy5A1 LYS 28 H -0.05 0.29 -0.47 -0.55 8.42 7.63 1oy5A1 LYS 28 HA -0.06 0.18 0.37 -0.75 4.32 4.05 1oy5A1 LYS 28 HB2 -0.13 -0.02 -0.52 -0.04 1.87 1.16 1oy5A1 LYS 28 HB3 -0.07 0.03 -0.31 -0.04 1.79 1.40 1oy5A1 LYS 28 HG2 -0.08 -0.06 -0.22 -0.04 1.46 1.06 1oy5A1 LYS 28 HG3 -0.13 0.03 -0.04 -0.04 1.46 1.28 1oy5A1 LYS 28 HD2 -0.19 0.44 -0.09 -0.04 1.69 1.80 1oy5A1 LYS 28 HD3 -0.08 -0.09 -0.13 -0.04 1.68 1.34 1oy5A1 LYS 28 HE2 -0.07 -0.02 -0.06 -0.04 2.99 2.80 1oy5A1 LYS 28 HE3 -0.12 0.01 0.01 -0.04 2.99 2.85 1oy5A1 GLN 29 H -0.03 0.32 -0.27 -0.55 8.47 7.95 1oy5A1 GLN 29 HA -0.02 0.02 0.42 -0.75 4.36 4.03 1oy5A1 GLN 29 HB2 -0.02 -0.01 0.07 -0.04 2.15 2.15 1oy5A1 GLN 29 HB3 -0.01 0.08 0.13 -0.04 2.02 2.18 1oy5A1 GLN 29 HG2 -0.00 0.10 -0.10 -0.04 2.40 2.36 1oy5A1 GLN 29 HG3 -0.01 -0.05 0.04 -0.04 2.39 2.33 1oy5A1 GLN 29 HE21 -0.00 -0.19 0.09 -0.04 6.97 6.83 1oy5A1 GLN 29 HE22 -0.00 0.46 0.18 -0.04 7.69 8.28 1oy5A1 ALA 30 H -0.00 0.60 -0.14 -0.55 8.40 8.31 1oy5A1 ALA 30 HA 0.00 0.04 0.32 -0.75 4.34 3.96 1oy5A1 ALA 30 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 1oy5A1 ILE 31 H -0.02 0.46 -0.32 -0.55 8.25 7.82 1oy5A1 ILE 31 HA -0.02 0.33 0.54 -0.75 4.18 4.27 1oy5A1 ILE 31 HB -0.05 0.07 0.20 -0.04 1.89 2.08 1oy5A1 ILE 31 HG12 -0.06 -0.02 -0.04 -0.04 1.49 1.34 1oy5A1 ILE 31 HG13 -0.02 -0.02 -0.09 -0.04 1.21 1.04 1oy5A1 ILE 31 HG23 -0.06 -0.02 -0.04 -0.04 0.93 0.76 1oy5A1 ILE 31 HD13 -0.05 -0.03 -0.05 -0.04 0.88 0.70 1oy5A1 LYS 32 H -0.03 0.78 -0.00 -0.55 8.42 8.61 1oy5A1 LYS 32 HA -0.03 -0.05 0.42 -0.75 4.32 3.91 1oy5A1 LYS 32 HB2 -0.03 0.17 0.30 -0.04 1.87 2.26 1oy5A1 LYS 32 HB3 -0.02 -0.02 0.06 -0.04 1.79 1.77 1oy5A1 LYS 32 HG2 -0.04 -0.03 0.06 -0.04 1.46 1.41 1oy5A1 LYS 32 HG3 -0.04 -0.08 -0.00 -0.04 1.46 1.30 1oy5A1 LYS 32 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 1oy5A1 LYS 32 HD3 -0.02 0.05 0.05 -0.04 1.68 1.73 1oy5A1 LYS 32 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.90 1oy5A1 LYS 32 HE3 -0.02 -0.05 0.01 -0.04 2.99 2.88 1oy5A1 LYS 33 H -0.01 0.67 -0.14 -0.55 8.42 8.38 1oy5A1 LYS 33 HA -0.01 0.01 0.46 -0.75 4.32 4.03 1oy5A1 LYS 33 HB2 -0.00 0.02 0.06 -0.04 1.87 1.91 1oy5A1 LYS 33 HB3 -0.00 -0.03 0.12 -0.04 1.79 1.84 1oy5A1 LYS 33 HG2 -0.01 -0.09 0.02 -0.04 1.46 1.35 1oy5A1 LYS 33 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 1oy5A1 LYS 33 HD2 -0.00 -0.06 -0.05 -0.04 1.69 1.53 1oy5A1 LYS 33 HD3 -0.00 0.20 0.08 -0.04 1.68 1.91 1oy5A1 LYS 33 HE2 -0.00 -0.10 0.03 -0.04 2.99 2.87 1oy5A1 LYS 33 HE3 -0.00 -0.11 0.03 -0.04 2.99 2.86 1oy5A1 GLY 34 H -0.01 0.43 -0.48 -0.55 8.43 7.83 1oy5A1 GLY 34 HA2 -0.01 0.03 0.33 -0.51 4.01 3.85 1oy5A1 GLY 34 HA3 -0.00 0.02 0.56 -0.51 4.01 4.08 1oy5A1 LYS 35 H -0.00 0.48 -0.01 -0.55 8.42 8.33 1oy5A1 LYS 35 HA -0.00 0.12 0.59 -0.75 4.32 4.27 1oy5A1 LYS 35 HB2 0.01 -0.08 -0.01 -0.04 1.87 1.75 1oy5A1 LYS 35 HB3 0.01 -0.01 0.03 -0.04 1.79 1.78 1oy5A1 LYS 35 HG2 0.00 -0.03 -0.15 -0.04 1.46 1.24 1oy5A1 LYS 35 HG3 0.00 0.00 -0.16 -0.04 1.46 1.27 1oy5A1 LYS 35 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 1oy5A1 LYS 35 HD3 0.00 0.03 -0.54 -0.04 1.68 1.12 1oy5A1 LYS 35 HE2 0.00 0.09 -0.03 -0.04 2.99 3.02 1oy5A1 LYS 35 HE3 0.00 -0.06 0.00 -0.04 2.99 2.89 1oy5A1 VAL 36 H -0.00 0.33 -0.10 -0.55 8.24 7.92 1oy5A1 VAL 36 HA -0.01 0.36 0.53 -0.75 4.13 4.26 1oy5A1 VAL 36 HB 0.12 0.02 0.04 -0.04 2.12 2.25 1oy5A1 VAL 36 HG13 0.06 -0.02 -0.28 -0.04 0.97 0.69 1oy5A1 VAL 36 HG23 0.04 -0.08 -0.35 -0.04 0.95 0.53 1oy5A1 GLU 37 H -0.02 0.71 0.27 -0.55 8.60 9.01 1oy5A1 GLU 37 HA -0.13 0.09 0.64 -0.75 4.29 4.14 1oy5A1 GLU 37 HB2 -0.02 0.07 0.00 -0.04 2.09 2.10 1oy5A1 GLU 37 HB3 -0.39 -0.06 -0.04 -0.04 1.99 1.47 1oy5A1 GLU 37 HG2 -0.10 -0.02 0.04 -0.04 2.34 2.22 1oy5A1 GLU 37 HG3 -0.03 0.08 -0.45 -0.04 2.34 1.90 1oy5A1 VAL 38 H -0.26 0.26 0.09 -0.55 8.24 7.78 1oy5A1 VAL 38 HA 0.01 0.12 0.90 -0.75 4.13 4.40 1oy5A1 VAL 38 HB -0.08 0.02 0.10 -0.04 2.12 2.12 1oy5A1 VAL 38 HG13 -0.03 -0.03 -0.26 -0.04 0.97 0.61 1oy5A1 VAL 38 HG23 0.01 0.00 -0.22 -0.04 0.95 0.70 1oy5A1 TYR 39 H 0.02 0.76 0.18 -0.55 8.29 8.70 1oy5A1 TYR 39 HA 0.00 0.21 0.95 -0.75 4.56 4.97 1oy5A1 TYR 39 HB2 -0.12 0.03 0.27 -0.04 3.06 3.20 1oy5A1 TYR 39 HB3 0.10 -0.01 -0.03 -0.04 2.98 2.99 1oy5A1 TYR 39 HD2 -0.32 0.12 -0.05 -0.04 7.15 6.86 1oy5A1 TYR 39 HE2 -0.03 0.02 -0.08 -0.04 6.85 6.72 1oy5A1 PRO 40 HA 0.10 0.06 0.59 -0.51 4.44 4.68 1oy5A1 PRO 40 HB2 0.10 -0.09 0.01 -0.04 2.28 2.26 1oy5A1 PRO 40 HB3 0.07 -0.02 0.10 -0.04 2.02 2.13 1oy5A1 PRO 40 HG2 0.06 0.01 0.07 -0.04 2.03 2.13 1oy5A1 PRO 40 HG3 0.03 0.01 -0.02 -0.04 2.03 2.01 1oy5A1 PRO 40 HD2 0.06 0.14 0.26 -0.04 3.68 4.10 1oy5A1 PRO 40 HD3 -0.00 0.33 -0.06 -0.04 3.65 3.87 1oy5A1 ILE 41 H 0.11 0.75 0.29 -0.55 8.25 8.84 1oy5A1 ILE 41 HA 0.17 0.17 0.87 -0.75 4.18 4.63 1oy5A1 ILE 41 HB 0.04 -0.12 -0.04 -0.04 1.89 1.74 1oy5A1 ILE 41 HG12 0.21 0.09 -0.21 -0.04 1.49 1.54 1oy5A1 ILE 41 HG13 0.15 -0.02 -0.16 -0.04 1.21 1.14 1oy5A1 ILE 41 HG23 -0.02 0.02 -0.14 -0.04 0.93 0.74 1oy5A1 ILE 41 HD13 0.29 0.05 -0.17 -0.04 0.88 1.00 1oy5A1 ASP 42 H 0.15 0.24 0.06 -0.55 8.40 8.31 1oy5A1 ASP 42 HA 0.07 0.21 0.74 -0.75 4.63 4.89 1oy5A1 ASP 42 HB2 0.10 0.09 0.13 -0.04 2.71 2.99 1oy5A1 ASP 42 HB3 0.08 -0.02 0.20 -0.04 2.70 2.92 1oy5A1 LEU 43 H 0.03 0.57 0.28 -0.55 8.37 8.70 1oy5A1 LEU 43 HA 0.10 0.14 0.19 -0.75 4.35 4.03 1oy5A1 LEU 43 HB2 -0.02 -0.05 -0.12 -0.04 1.64 1.41 1oy5A1 LEU 43 HB3 0.01 0.01 -0.20 -0.04 1.64 1.42 1oy5A1 LEU 43 HG -0.02 0.00 -0.12 -0.04 1.64 1.47 1oy5A1 LEU 43 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.72 1oy5A1 LEU 43 HD23 0.01 0.02 -0.22 -0.04 0.89 0.66 1oy5A1 ARG 44 H 0.02 0.08 -0.17 -0.55 8.46 7.84 1oy5A1 ARG 44 HA 0.02 0.07 0.39 -0.75 4.34 4.07 1oy5A1 ARG 44 HB2 -0.00 0.00 0.06 -0.04 1.90 1.92 1oy5A1 ARG 44 HB3 -0.01 0.09 0.05 -0.04 1.80 1.90 1oy5A1 ARG 44 HG2 -0.02 0.03 0.06 -0.04 1.67 1.70 1oy5A1 ARG 44 HG3 -0.03 -0.14 0.08 -0.04 1.67 1.54 1oy5A1 ARG 44 HD2 -0.02 0.05 0.06 -0.04 3.22 3.27 1oy5A1 ARG 44 HD3 -0.07 -0.01 0.10 -0.04 3.22 3.20 1oy5A1 GLU 45 H 0.04 0.31 -0.32 -0.55 8.60 8.09 1oy5A1 GLU 45 HA -0.10 0.08 0.30 -0.75 4.29 3.81 1oy5A1 GLU 45 HB2 -0.31 0.09 -0.03 -0.04 2.09 1.80 1oy5A1 GLU 45 HB3 -0.25 0.02 0.12 -0.04 1.99 1.84 1oy5A1 GLU 45 HG2 -0.00 -0.16 0.05 -0.04 2.34 2.19 1oy5A1 GLU 45 HG3 -0.02 -0.00 0.06 -0.04 2.34 2.33 1oy5A1 PHE 46 H 0.16 0.28 -0.69 -0.55 8.34 7.53 1oy5A1 PHE 46 HA -0.03 0.24 0.88 -0.75 4.62 4.96 1oy5A1 PHE 46 HB2 -0.02 0.03 -0.00 -0.04 3.15 3.12 1oy5A1 PHE 46 HB3 -0.00 -0.07 0.14 -0.04 3.06 3.09 1oy5A1 PHE 46 HD2 -0.05 0.06 -0.18 -0.04 7.28 7.06 1oy5A1 PHE 46 HE2 -0.21 -0.03 -0.09 -0.04 7.38 7.02 1oy5A1 PHE 46 HZ -1.48 0.02 -0.07 -0.04 7.32 5.76 1oy5A1 ALA 47 H 0.05 0.38 -0.27 -0.55 8.40 8.01 1oy5A1 ALA 47 HA 0.07 0.04 0.52 -0.75 4.34 4.21 1oy5A1 ALA 47 HB3 0.03 -0.01 -0.22 -0.04 1.41 1.17 1oy5A1 PRO 48 HA 0.02 0.12 0.35 -0.51 4.44 4.42 1oy5A1 PRO 48 HB2 0.03 -0.22 0.18 -0.04 2.28 2.23 1oy5A1 PRO 48 HB3 0.03 0.07 0.08 -0.04 2.02 2.16 1oy5A1 PRO 48 HG2 0.05 -0.06 0.05 -0.04 2.03 2.04 1oy5A1 PRO 48 HG3 0.07 0.11 0.05 -0.04 2.03 2.21 1oy5A1 PRO 48 HD2 0.06 -0.01 0.15 -0.04 3.68 3.83 1oy5A1 PRO 48 HD3 0.09 0.59 0.30 -0.04 3.65 4.59 1oy5A1 LYS 49 H 0.02 0.10 -0.00 -0.55 8.42 7.98 1oy5A1 LYS 49 HA 0.00 0.17 0.59 -0.75 4.32 4.32 1oy5A1 LYS 49 HB2 0.01 -0.02 0.20 -0.04 1.87 2.01 1oy5A1 LYS 49 HB3 0.00 0.04 0.15 -0.04 1.79 1.94 1oy5A1 LYS 49 HG2 0.01 0.04 0.03 -0.04 1.46 1.50 1oy5A1 LYS 49 HG3 0.02 -0.06 0.11 -0.04 1.46 1.48 1oy5A1 LYS 49 HD2 0.01 0.01 0.06 -0.04 1.69 1.72 1oy5A1 LYS 49 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 1oy5A1 LYS 49 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 1oy5A1 LYS 49 HE3 0.01 -0.02 0.04 -0.04 2.99 2.98 1oy5A1 GLY 50 H 0.00 0.75 -0.42 -0.55 8.43 8.21 1oy5A1 GLY 50 HA2 0.00 0.17 0.21 -0.51 4.01 3.88 1oy5A1 GLY 50 HA3 -0.00 -0.01 0.40 -0.51 4.01 3.88 1oy5A1 GLN 51 H 0.01 0.03 -0.66 -0.55 8.47 7.30 1oy5A1 GLN 51 HA -0.00 0.12 0.75 -0.75 4.36 4.47 1oy5A1 GLN 51 HB2 0.00 0.19 0.01 -0.04 2.15 2.31 1oy5A1 GLN 51 HB3 0.00 -0.09 0.08 -0.04 2.02 1.98 1oy5A1 GLN 51 HG2 -0.02 0.15 -0.02 -0.04 2.40 2.47 1oy5A1 GLN 51 HG3 -0.01 0.01 0.02 -0.04 2.39 2.36 1oy5A1 GLN 51 HE21 -0.01 -0.03 0.03 -0.04 6.97 6.91 1oy5A1 GLN 51 HE22 -0.02 0.01 0.03 -0.04 7.69 7.67 1oy5A1 VAL 52 H 0.00 0.15 0.16 -0.55 8.24 8.00 1oy5A1 VAL 52 HA 0.02 0.20 0.72 -0.75 4.13 4.31 1oy5A1 VAL 52 HB 0.02 -0.04 0.00 -0.04 2.12 2.06 1oy5A1 VAL 52 HG13 0.01 0.02 -0.20 -0.04 0.97 0.76 1oy5A1 VAL 52 HG23 0.02 -0.00 -0.04 -0.04 0.95 0.89 1oy5A1 ASP 53 H -0.02 0.12 0.10 -0.55 8.40 8.05 1oy5A1 ASP 53 HA 0.01 0.21 1.00 -0.75 4.63 5.09 1oy5A1 ASP 53 HB2 -0.14 0.04 -0.05 -0.04 2.71 2.51 1oy5A1 ASP 53 HB3 0.06 -0.06 -0.16 -0.04 2.70 2.51 1oy5A1 ASP 54 H -0.06 0.54 0.34 -0.55 8.40 8.67 1oy5A1 ASP 54 HA -0.08 0.10 0.54 -0.75 4.63 4.44 1oy5A1 ASP 54 HB2 -0.04 0.03 -0.32 -0.04 2.71 2.34 1oy5A1 ASP 54 HB3 -0.07 0.04 -0.11 -0.04 2.70 2.52 1oy5A1 VAL 55 H -0.10 0.12 0.18 -0.55 8.24 7.89 1oy5A1 VAL 55 HA -0.09 0.24 0.71 -0.75 4.13 4.23 1oy5A1 VAL 55 HB -0.14 -0.05 0.18 -0.04 2.12 2.06 1oy5A1 VAL 55 HG13 -0.09 0.09 0.09 -0.04 0.97 1.02 1oy5A1 VAL 55 HG23 -0.08 -0.00 0.11 -0.04 0.95 0.94 1oy5A1 PRO 56 HA -0.15 0.05 0.52 -0.51 4.44 4.35 1oy5A1 PRO 56 HB2 0.01 0.15 -0.02 -0.04 2.28 2.37 1oy5A1 PRO 56 HB3 -0.00 -0.02 -0.01 -0.04 2.02 1.94 1oy5A1 PRO 56 HG2 -0.03 -0.01 -0.05 -0.04 2.03 1.90 1oy5A1 PRO 56 HG3 -0.00 0.00 -0.19 -0.04 2.03 1.79 1oy5A1 PRO 56 HD2 -0.06 0.25 0.26 -0.04 3.68 4.08 1oy5A1 PRO 56 HD3 -0.05 0.03 0.14 -0.04 3.65 3.72 1oy5A1 TYR 57 H 0.09 0.07 0.11 -0.55 8.29 8.02 1oy5A1 TYR 57 HA 0.00 0.16 0.72 -0.75 4.56 4.68 1oy5A1 TYR 57 HB2 0.00 0.00 0.07 -0.04 3.06 3.10 1oy5A1 TYR 57 HB3 0.00 -0.04 0.14 -0.04 2.98 3.03 1oy5A1 TYR 57 HD2 0.00 -0.03 0.04 -0.04 7.15 7.12 1oy5A1 TYR 57 HE2 0.00 -0.00 -0.00 -0.04 6.85 6.80 1oy5A1 GLY 58 H 0.17 0.14 0.13 -0.55 8.43 8.34 1oy5A1 GLY 58 HA2 0.05 0.01 0.32 -0.51 4.01 3.89 1oy5A1 GLY 58 HA3 0.06 0.09 0.39 -0.51 4.01 4.04 1oy5A1 GLY 59 H 0.05 -0.03 -0.49 -0.55 8.43 7.41 1oy5A1 GLY 59 HA2 0.00 0.01 0.28 -0.51 4.01 3.79 1oy5A1 GLY 59 HA3 0.01 0.01 0.24 -0.51 4.01 3.76 1oy5A1 LEU 60 H -0.01 0.21 0.04 -0.55 8.37 8.06 1oy5A1 LEU 60 HA -0.00 0.24 0.77 -0.75 4.35 4.60 1oy5A1 LEU 60 HB2 0.00 -0.07 -0.12 -0.04 1.64 1.40 1oy5A1 LEU 60 HB3 0.00 -0.01 -0.11 -0.04 1.64 1.49 1oy5A1 LEU 60 HG 0.00 -0.06 -0.10 -0.04 1.64 1.44 1oy5A1 LEU 60 HD13 -0.01 0.04 0.08 -0.04 0.93 1.00 1oy5A1 LEU 60 HD23 0.02 0.07 -0.63 -0.04 0.89 0.30 1oy5A1 PRO 61 HA -0.01 0.10 0.53 -0.51 4.44 4.55 1oy5A1 PRO 61 HB2 0.01 0.01 0.23 -0.04 2.28 2.48 1oy5A1 PRO 61 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 1oy5A1 PRO 61 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 1oy5A1 PRO 61 HG3 0.00 0.05 0.10 -0.04 2.03 2.13 1oy5A1 PRO 61 HD2 -0.00 0.11 0.17 -0.04 3.68 3.92 1oy5A1 PRO 61 HD3 -0.00 0.16 0.13 -0.04 3.65 3.90 1oy5A1 GLY 62 H -0.02 0.47 0.16 -0.55 8.43 8.50 1oy5A1 GLY 62 HA2 -0.02 0.02 0.22 -0.51 4.01 3.72 1oy5A1 GLY 62 HA3 0.02 0.09 0.78 -0.51 4.01 4.38 1oy5A1 MET 63 H -0.01 0.18 0.24 -0.55 8.47 8.33 1oy5A1 MET 63 HA -0.07 0.28 0.84 -0.75 4.52 4.81 1oy5A1 MET 63 HB2 -0.20 0.03 0.02 -0.04 2.15 1.96 1oy5A1 MET 63 HB3 -0.19 0.06 -0.21 -0.04 2.03 1.64 1oy5A1 MET 63 HG2 -0.53 -0.09 0.06 -0.04 2.63 2.04 1oy5A1 MET 63 HG3 -1.01 -0.02 -0.15 -0.04 2.56 1.34 1oy5A1 MET 63 HE3 -0.16 -0.00 -0.07 -0.04 2.10 1.83 1oy5A1 VAL 64 H -0.03 0.67 0.33 -0.55 8.24 8.66 1oy5A1 VAL 64 HA 0.13 0.18 0.88 -0.75 4.13 4.56 1oy5A1 VAL 64 HB 0.05 -0.02 -0.20 -0.04 2.12 1.91 1oy5A1 VAL 64 HG13 0.00 0.02 -0.20 -0.04 0.97 0.76 1oy5A1 VAL 64 HG23 0.08 0.03 -0.39 -0.04 0.95 0.63 1oy5A1 LEU 65 H 0.10 0.75 0.40 -0.55 8.37 9.08 1oy5A1 LEU 65 HA 0.08 0.06 0.68 -0.75 4.35 4.42 1oy5A1 LEU 65 HB2 0.03 -0.09 0.21 -0.04 1.64 1.75 1oy5A1 LEU 65 HB3 0.03 0.09 0.03 -0.04 1.64 1.75 1oy5A1 LEU 65 HG 0.09 0.05 0.03 -0.04 1.64 1.77 1oy5A1 LEU 65 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.79 1oy5A1 LEU 65 HD23 0.12 -0.01 -0.10 -0.04 0.89 0.86 1oy5A1 LYS 66 H 0.04 0.73 0.44 -0.55 8.42 9.08 1oy5A1 LYS 66 HA 0.04 0.06 0.47 -0.75 4.32 4.15 1oy5A1 LYS 66 HB2 0.03 0.08 0.08 -0.04 1.87 2.03 1oy5A1 LYS 66 HB3 0.04 -0.12 0.08 -0.04 1.79 1.75 1oy5A1 LYS 66 HG2 0.01 -0.04 -0.15 -0.04 1.46 1.24 1oy5A1 LYS 66 HG3 0.01 -0.00 -0.27 -0.04 1.46 1.15 1oy5A1 LYS 66 HD2 -0.01 0.03 -0.35 -0.04 1.69 1.33 1oy5A1 LYS 66 HD3 0.01 0.29 -0.25 -0.04 1.68 1.68 1oy5A1 LYS 66 HE2 0.03 -0.08 -0.01 -0.04 2.99 2.89 1oy5A1 LYS 66 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1oy5A1 PRO 67 HA 0.11 0.11 0.53 -0.51 4.44 4.68 1oy5A1 PRO 67 HB2 0.11 0.07 -0.01 -0.04 2.28 2.41 1oy5A1 PRO 67 HB3 0.20 0.04 -0.01 -0.04 2.02 2.20 1oy5A1 PRO 67 HG2 0.07 0.08 0.07 -0.04 2.03 2.21 1oy5A1 PRO 67 HG3 0.09 -0.04 0.06 -0.04 2.03 2.10 1oy5A1 PRO 67 HD2 0.06 0.10 0.21 -0.04 3.68 4.02 1oy5A1 PRO 67 HD3 0.06 0.15 0.24 -0.04 3.65 4.06 1oy5A1 GLU 68 H 0.08 0.13 -0.02 -0.55 8.60 8.24 1oy5A1 GLU 68 HA 0.11 0.05 0.24 -0.75 4.29 3.93 1oy5A1 GLU 68 HB2 0.06 0.06 0.13 -0.04 2.09 2.30 1oy5A1 GLU 68 HB3 0.07 0.04 0.04 -0.04 1.99 2.10 1oy5A1 GLU 68 HG2 0.03 0.03 0.06 -0.04 2.34 2.42 1oy5A1 GLU 68 HG3 0.04 -0.02 0.07 -0.04 2.34 2.38 1oy5A1 PRO 69 HA 0.13 0.34 0.36 -0.51 4.44 4.76 1oy5A1 PRO 69 HB2 0.05 -0.02 -0.09 -0.04 2.28 2.18 1oy5A1 PRO 69 HB3 0.09 0.13 -0.23 -0.04 2.02 1.97 1oy5A1 PRO 69 HG2 0.04 0.09 0.05 -0.04 2.03 2.17 1oy5A1 PRO 69 HG3 0.06 0.01 0.02 -0.04 2.03 2.07 1oy5A1 PRO 69 HD2 0.06 0.20 -0.41 -0.04 3.68 3.49 1oy5A1 PRO 69 HD3 0.06 -0.01 0.06 -0.04 3.65 3.72 1oy5A1 ILE 70 H 0.04 0.25 -0.25 -0.55 8.25 7.74 1oy5A1 ILE 70 HA -0.06 0.03 0.51 -0.75 4.18 3.90 1oy5A1 ILE 70 HB -0.05 0.11 0.10 -0.04 1.89 2.00 1oy5A1 ILE 70 HG12 -0.05 -0.05 -0.04 -0.04 1.49 1.31 1oy5A1 ILE 70 HG13 -0.01 -0.01 -0.02 -0.04 1.21 1.12 1oy5A1 ILE 70 HG23 -0.19 -0.00 -0.14 -0.04 0.93 0.55 1oy5A1 ILE 70 HD13 -0.05 0.01 -0.07 -0.04 0.88 0.73 1oy5A1 TYR 71 H 0.16 0.59 -0.11 -0.55 8.29 8.38 1oy5A1 TYR 71 HA 0.02 0.04 0.47 -0.75 4.56 4.34 1oy5A1 TYR 71 HB2 0.01 0.10 0.11 -0.04 3.06 3.24 1oy5A1 TYR 71 HB3 0.04 -0.01 -0.04 -0.04 2.98 2.92 1oy5A1 TYR 71 HD2 -0.00 0.01 -0.03 -0.04 7.15 7.09 1oy5A1 TYR 71 HE2 -0.08 -0.02 -0.16 -0.04 6.85 6.55 1oy5A1 GLU 72 H 0.16 0.69 0.02 -0.55 8.60 8.92 1oy5A1 GLU 72 HA 0.15 -0.01 0.48 -0.75 4.29 4.16 1oy5A1 GLU 72 HB2 0.15 0.16 0.21 -0.04 2.09 2.58 1oy5A1 GLU 72 HB3 0.26 0.08 0.09 -0.04 1.99 2.37 1oy5A1 GLU 72 HG2 0.17 0.07 0.03 -0.04 2.34 2.57 1oy5A1 GLU 72 HG3 0.25 -0.03 0.02 -0.04 2.34 2.55 1oy5A1 ALA 73 H -0.12 0.60 -0.16 -0.55 8.40 8.17 1oy5A1 ALA 73 HA -1.24 0.01 0.35 -0.75 4.34 2.72 1oy5A1 ALA 73 HB3 -0.44 0.00 0.04 -0.04 1.41 0.97 1oy5A1 TYR 74 H 0.02 0.56 -0.20 -0.55 8.29 8.11 1oy5A1 TYR 74 HA -0.13 0.01 0.43 -0.75 4.56 4.12 1oy5A1 TYR 74 HB2 -0.18 -0.00 0.11 -0.04 3.06 2.95 1oy5A1 TYR 74 HB3 -0.10 0.10 0.23 -0.04 2.98 3.17 1oy5A1 TYR 74 HD2 -0.04 -0.01 -0.02 -0.04 7.15 7.03 1oy5A1 TYR 74 HE2 -0.03 0.05 0.01 -0.04 6.85 6.84 1oy5A1 ASP 75 H 0.14 0.70 -0.06 -0.55 8.40 8.64 1oy5A1 ASP 75 HA -0.08 -0.02 0.34 -0.75 4.63 4.11 1oy5A1 ASP 75 HB2 0.12 0.12 0.20 -0.04 2.71 3.11 1oy5A1 ASP 75 HB3 0.07 -0.06 -0.01 -0.04 2.70 2.66 1oy5A1 TYR 76 H 0.11 0.60 -0.18 -0.55 8.29 8.27 1oy5A1 TYR 76 HA 0.02 -0.04 0.38 -0.75 4.56 4.16 1oy5A1 TYR 76 HB2 0.28 -0.04 0.08 -0.04 3.06 3.34 1oy5A1 TYR 76 HB3 -0.15 0.16 0.17 -0.04 2.98 3.11 1oy5A1 TYR 76 HD2 0.08 0.03 -0.07 -0.04 7.15 7.14 1oy5A1 TYR 76 HE2 0.18 -0.01 -0.07 -0.04 6.85 6.91 1oy5A1 VAL 77 H -0.06 0.54 -0.18 -0.55 8.24 7.99 1oy5A1 VAL 77 HA -0.23 -0.03 0.25 -0.75 4.13 3.37 1oy5A1 VAL 77 HB -0.36 0.12 0.15 -0.04 2.12 2.00 1oy5A1 VAL 77 HG13 -0.99 0.02 -0.14 -0.04 0.97 -0.17 1oy5A1 VAL 77 HG23 -0.20 0.07 0.00 -0.04 0.95 0.79 1oy5A1 VAL 78 H -0.33 0.58 -0.15 -0.55 8.24 7.79 1oy5A1 VAL 78 HA -0.24 0.04 -0.05 -0.75 4.13 3.12 1oy5A1 VAL 78 HB -0.26 0.13 0.14 -0.04 2.12 2.09 1oy5A1 VAL 78 HG13 -0.13 -0.03 -0.16 -0.04 0.97 0.61 1oy5A1 VAL 78 HG23 -0.68 0.02 -0.02 -0.04 0.95 0.23 1oy5A1 GLU 79 H -0.17 0.58 -0.10 -0.55 8.60 8.37 1oy5A1 GLU 79 HA -0.11 -0.01 0.41 -0.75 4.29 3.82 1oy5A1 GLU 79 HB2 -0.15 0.06 0.10 -0.04 2.09 2.06 1oy5A1 GLU 79 HB3 -0.09 -0.08 0.04 -0.04 1.99 1.82 1oy5A1 GLU 79 HG2 -0.06 -0.09 0.01 -0.04 2.34 2.16 1oy5A1 GLU 79 HG3 -0.06 0.57 0.07 -0.04 2.34 2.87 1oy5A1 ASN 80 H -0.33 0.60 -0.05 -0.55 8.53 8.20 1oy5A1 ASN 80 HA -0.35 0.07 0.50 -0.75 4.76 4.23 1oy5A1 ASN 80 HB2 -0.73 0.10 0.03 -0.04 2.88 2.24 1oy5A1 ASN 80 HB3 -0.93 -0.05 0.02 -0.04 2.79 1.79 1oy5A1 ASN 80 HD21 -0.28 -0.10 -0.00 -0.04 7.03 6.61 1oy5A1 ASN 80 HD22 -0.97 0.27 0.07 -0.04 7.74 7.07 1oy5A1 TYR 81 H -0.17 0.42 -0.07 -0.55 8.29 7.92 1oy5A1 TYR 81 HA -0.10 0.16 0.96 -0.75 4.56 4.82 1oy5A1 TYR 81 HB2 -0.41 0.14 -0.02 -0.04 3.06 2.73 1oy5A1 TYR 81 HB3 -0.01 -0.03 0.02 -0.04 2.98 2.92 1oy5A1 TYR 81 HD2 -0.25 0.04 -0.04 -0.04 7.15 6.85 1oy5A1 TYR 81 HE2 -0.19 -0.05 -0.09 -0.04 6.85 6.48 1oy5A1 GLY 82 H -0.11 0.22 0.03 -0.55 8.43 8.03 1oy5A1 GLY 82 HA2 -0.06 -0.05 0.42 -0.51 4.01 3.81 1oy5A1 GLY 82 HA3 -0.02 0.20 0.84 -0.51 4.01 4.53 1oy5A1 LYS 83 H -0.06 0.06 0.13 -0.55 8.42 8.00 1oy5A1 LYS 83 HA -0.18 0.04 0.35 -0.75 4.32 3.77 1oy5A1 LYS 83 HB2 -0.05 -0.04 0.14 -0.04 1.87 1.89 1oy5A1 LYS 83 HB3 -0.01 -0.03 0.13 -0.04 1.79 1.84 1oy5A1 LYS 83 HG2 0.03 0.11 -0.20 -0.04 1.46 1.36 1oy5A1 LYS 83 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.42 1oy5A1 LYS 83 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1oy5A1 LYS 83 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 1oy5A1 LYS 83 HE2 0.11 0.03 -0.01 -0.04 2.99 3.09 1oy5A1 LYS 83 HE3 0.06 -0.05 -0.01 -0.04 2.99 2.95 1oy5A1 PRO 84 HA 0.08 0.19 0.73 -0.51 4.44 4.92 1oy5A1 PRO 84 HB2 0.10 -0.05 -0.27 -0.04 2.28 2.02 1oy5A1 PRO 84 HB3 -0.03 0.09 -0.20 -0.04 2.02 1.84 1oy5A1 PRO 84 HG2 0.08 -0.04 -0.02 -0.04 2.03 2.01 1oy5A1 PRO 84 HG3 -0.14 -0.01 -0.03 -0.04 2.03 1.82 1oy5A1 PRO 84 HD2 -0.22 0.01 0.19 -0.04 3.68 3.62 1oy5A1 PRO 84 HD3 -0.29 0.23 0.10 -0.04 3.65 3.65 1oy5A1 PHE 85 H 0.24 0.66 0.33 -0.55 8.34 9.01 1oy5A1 PHE 85 HA 0.04 0.04 0.64 -0.75 4.62 4.58 1oy5A1 PHE 85 HB2 0.02 0.02 0.20 -0.04 3.15 3.34 1oy5A1 PHE 85 HB3 0.02 0.07 0.31 -0.04 3.06 3.42 1oy5A1 PHE 85 HD2 0.03 -0.01 -0.07 -0.04 7.28 7.19 1oy5A1 PHE 85 HE2 0.02 -0.03 -0.10 -0.04 7.38 7.22 1oy5A1 PHE 85 HZ 0.01 -0.03 -0.12 -0.04 7.32 7.14 1oy5A1 VAL 86 H -0.38 0.15 0.25 -0.55 8.24 7.71 1oy5A1 VAL 86 HA -0.02 0.26 0.98 -0.75 4.13 4.59 1oy5A1 VAL 86 HB -0.18 -0.04 0.41 -0.04 2.12 2.27 1oy5A1 VAL 86 HG13 -0.11 -0.04 -0.18 -0.04 0.97 0.60 1oy5A1 VAL 86 HG23 0.08 0.06 0.02 -0.04 0.95 1.07 1oy5A1 LEU 87 H 0.00 0.95 0.55 -0.55 8.37 9.32 1oy5A1 LEU 87 HA -0.07 0.22 0.98 -0.75 4.35 4.72 1oy5A1 LEU 87 HB2 0.15 0.03 -0.10 -0.04 1.64 1.68 1oy5A1 LEU 87 HB3 0.10 0.07 0.13 -0.04 1.64 1.90 1oy5A1 LEU 87 HG 0.03 -0.08 -0.24 -0.04 1.64 1.31 1oy5A1 LEU 87 HD13 0.06 0.01 -0.13 -0.04 0.93 0.83 1oy5A1 LEU 87 HD23 0.15 0.00 -0.13 -0.04 0.89 0.87 1oy5A1 ILE 88 H -0.06 0.51 0.36 -0.55 8.25 8.51 1oy5A1 ILE 88 HA -0.08 0.18 1.02 -0.75 4.18 4.55 1oy5A1 ILE 88 HB -0.09 0.03 -0.06 -0.04 1.89 1.72 1oy5A1 ILE 88 HG12 -0.14 -0.11 -0.24 -0.04 1.49 0.96 1oy5A1 ILE 88 HG13 -0.12 0.21 0.03 -0.04 1.21 1.29 1oy5A1 ILE 88 HG23 -0.08 0.05 0.07 -0.04 0.93 0.92 1oy5A1 ILE 88 HD13 -0.09 -0.01 -0.12 -0.04 0.88 0.62 1oy5A1 THR 89 H -0.11 0.51 0.24 -0.55 8.28 8.36 1oy5A1 THR 89 HA -0.15 0.17 0.91 -0.75 4.39 4.56 1oy5A1 THR 89 HB -0.15 0.13 0.06 -0.04 4.32 4.32 1oy5A1 THR 89 HG23 -0.07 -0.00 -0.19 -0.04 1.22 0.91 1oy5A1 GLU 90 H -0.37 0.29 0.12 -0.55 8.60 8.09 1oy5A1 GLU 90 HA -0.58 0.10 0.75 -0.75 4.29 3.81 1oy5A1 GLU 90 HB2 -2.60 -0.08 -0.09 -0.04 2.09 -0.73 1oy5A1 GLU 90 HB3 -0.88 0.03 0.03 -0.04 1.99 1.13 1oy5A1 GLU 90 HG2 -0.29 0.02 -0.06 -0.04 2.34 1.96 1oy5A1 GLU 90 HG3 -0.48 0.07 0.10 -0.04 2.34 1.98 1oy5A1 PRO 91 HA -0.22 -0.06 -0.02 -0.51 4.44 3.63 1oy5A1 PRO 91 HB2 0.15 0.07 -0.10 -0.04 2.28 2.36 1oy5A1 PRO 91 HB3 -0.02 0.19 -0.13 -0.04 2.02 2.02 1oy5A1 PRO 91 HG2 -0.10 0.23 -0.21 -0.04 2.03 1.91 1oy5A1 PRO 91 HG3 -0.18 -0.04 -0.35 -0.04 2.03 1.42 1oy5A1 PRO 91 HD2 -0.96 0.13 0.13 -0.04 3.68 2.93 1oy5A1 PRO 91 HD3 -0.41 -0.05 0.13 -0.04 3.65 3.28 1oy5A1 TRP 92 H -1.19 -0.02 -0.77 -0.55 7.97 5.44 1oy5A1 TRP 92 HA -0.18 0.18 0.97 -0.75 4.62 4.83 1oy5A1 TRP 92 HB2 -0.08 -0.03 0.17 -0.04 3.23 3.24 1oy5A1 TRP 92 HB3 -0.07 0.03 -0.04 -0.04 3.23 3.12 1oy5A1 TRP 92 HD1 -0.06 -0.06 -0.21 -0.04 7.22 6.86 1oy5A1 TRP 92 HE1 -0.03 0.01 -0.08 -0.04 10.20 10.06 1oy5A1 TRP 92 HE3 -0.04 0.04 -0.14 -0.04 7.59 7.41 1oy5A1 TRP 92 HZ2 -0.02 0.01 -0.03 -0.04 7.44 7.36 1oy5A1 TRP 92 HZ3 -0.01 0.12 -0.26 -0.04 7.13 6.94 1oy5A1 TRP 92 HH2 -0.01 0.04 -0.03 -0.04 7.19 7.16 1oy5A1 GLY 93 H -0.40 0.98 0.00 -0.55 8.43 8.47 1oy5A1 GLY 93 HA2 -0.05 0.09 0.80 -0.51 4.01 4.34 1oy5A1 GLY 93 HA3 -0.22 0.05 0.27 -0.51 4.01 3.60 1oy5A1 GLU 94 H -0.08 0.20 -0.14 -0.55 8.60 8.03 1oy5A1 GLU 94 HA -0.04 0.03 0.50 -0.75 4.29 4.02 1oy5A1 GLU 94 HB2 0.08 0.01 0.09 -0.04 2.09 2.23 1oy5A1 GLU 94 HB3 -0.08 0.01 -0.10 -0.04 1.99 1.78 1oy5A1 GLU 94 HG2 -0.16 0.05 0.01 -0.04 2.34 2.20 1oy5A1 GLU 94 HG3 -0.58 0.00 -0.13 -0.04 2.34 1.59 1oy5A1 LYS 95 H -0.00 0.17 -0.20 -0.55 8.42 7.84 1oy5A1 LYS 95 HA 0.04 0.17 0.66 -0.75 4.32 4.44 1oy5A1 LYS 95 HB2 0.04 0.04 -0.02 -0.04 1.87 1.89 1oy5A1 LYS 95 HB3 0.03 0.07 0.08 -0.04 1.79 1.92 1oy5A1 LYS 95 HG2 0.03 -0.04 -0.05 -0.04 1.46 1.37 1oy5A1 LYS 95 HG3 0.04 0.03 0.07 -0.04 1.46 1.56 1oy5A1 LYS 95 HD2 0.03 -0.06 0.04 -0.04 1.69 1.66 1oy5A1 LYS 95 HD3 0.03 -0.04 0.01 -0.04 1.68 1.63 1oy5A1 LYS 95 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 1oy5A1 LYS 95 HE3 0.04 0.29 0.08 -0.04 2.99 3.36 1oy5A1 LEU 96 H 0.02 0.00 -0.03 -0.55 8.37 7.82 1oy5A1 LEU 96 HA 0.02 0.15 0.77 -0.75 4.35 4.53 1oy5A1 LEU 96 HB2 0.02 -0.07 0.11 -0.04 1.64 1.66 1oy5A1 LEU 96 HB3 0.01 0.00 0.02 -0.04 1.64 1.63 1oy5A1 LEU 96 HG 0.01 0.04 -0.24 -0.04 1.64 1.41 1oy5A1 LEU 96 HD13 0.00 0.01 -0.12 -0.04 0.93 0.78 1oy5A1 LEU 96 HD23 0.01 0.02 -0.07 -0.04 0.89 0.80 1oy5A1 ASN 97 H 0.02 0.14 0.20 -0.55 8.53 8.34 1oy5A1 ASN 97 HA 0.01 0.25 0.67 -0.75 4.76 4.94 1oy5A1 ASN 97 HB2 0.01 -0.10 0.09 -0.04 2.88 2.84 1oy5A1 ASN 97 HB3 0.01 0.22 -0.04 -0.04 2.79 2.95 1oy5A1 ASN 97 HD21 0.02 0.09 -0.02 -0.04 7.03 7.08 1oy5A1 ASN 97 HD22 0.02 0.07 -0.70 -0.04 7.74 7.09 1oy5A1 GLN 98 H 0.01 0.28 0.14 -0.55 8.47 8.35 1oy5A1 GLN 98 HA 0.01 0.09 0.27 -0.75 4.36 3.97 1oy5A1 GLN 98 HB2 0.01 -0.01 0.11 -0.04 2.15 2.22 1oy5A1 GLN 98 HB3 0.01 0.07 -0.02 -0.04 2.02 2.04 1oy5A1 GLN 98 HG2 0.00 -0.01 0.04 -0.04 2.40 2.39 1oy5A1 GLN 98 HG3 0.00 0.06 0.02 -0.04 2.39 2.44 1oy5A1 GLN 98 HE21 0.01 0.09 -0.02 -0.04 6.97 7.00 1oy5A1 GLN 98 HE22 0.01 0.02 0.01 -0.04 7.69 7.68 1oy5A1 LYS 99 H 0.01 -0.06 -0.71 -0.55 8.42 7.11 1oy5A1 LYS 99 HA 0.01 0.15 0.43 -0.75 4.32 4.15 1oy5A1 LYS 99 HB2 0.01 0.04 0.05 -0.04 1.87 1.93 1oy5A1 LYS 99 HB3 0.02 -0.15 0.09 -0.04 1.79 1.71 1oy5A1 LYS 99 HG2 0.01 0.03 -0.20 -0.04 1.46 1.26 1oy5A1 LYS 99 HG3 0.01 0.05 -0.01 -0.04 1.46 1.47 1oy5A1 LYS 99 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 1oy5A1 LYS 99 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 1oy5A1 LYS 99 HE2 0.02 0.03 -0.02 -0.04 2.99 2.97 1oy5A1 LYS 99 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1oy5A1 LEU 100 H 0.02 0.04 0.01 -0.55 8.37 7.90 1oy5A1 LEU 100 HA 0.01 0.07 0.37 -0.75 4.35 4.05 1oy5A1 LEU 100 HB2 0.03 -0.04 0.18 -0.04 1.64 1.77 1oy5A1 LEU 100 HB3 0.04 0.06 -0.05 -0.04 1.64 1.64 1oy5A1 LEU 100 HG 0.03 -0.04 0.11 -0.04 1.64 1.70 1oy5A1 LEU 100 HD13 0.04 -0.04 0.07 -0.04 0.93 0.96 1oy5A1 LEU 100 HD23 0.05 0.02 0.00 -0.04 0.89 0.93 1oy5A1 VAL 101 H 0.02 0.40 -0.20 -0.55 8.24 7.91 1oy5A1 VAL 101 HA 0.03 0.00 0.17 -0.75 4.13 3.58 1oy5A1 VAL 101 HB 0.01 0.05 0.00 -0.04 2.12 2.15 1oy5A1 VAL 101 HG13 0.02 0.02 -0.37 -0.04 0.97 0.60 1oy5A1 VAL 101 HG23 0.01 0.01 -0.14 -0.04 0.95 0.80 1oy5A1 ASN 102 H 0.01 0.39 -0.37 -0.55 8.53 8.01 1oy5A1 ASN 102 HA 0.00 0.09 0.45 -0.75 4.76 4.55 1oy5A1 ASN 102 HB2 0.00 0.12 0.21 -0.04 2.88 3.17 1oy5A1 ASN 102 HB3 -0.00 -0.03 0.02 -0.04 2.79 2.74 1oy5A1 ASN 102 HD21 0.01 -0.23 0.08 -0.04 7.03 6.84 1oy5A1 ASN 102 HD22 0.01 0.95 0.43 -0.04 7.74 9.09 1oy5A1 GLU 103 H -0.01 0.38 0.03 -0.55 8.60 8.44 1oy5A1 GLU 103 HA -0.05 0.03 0.42 -0.75 4.29 3.94 1oy5A1 GLU 103 HB2 -0.04 0.01 0.12 -0.04 2.09 2.15 1oy5A1 GLU 103 HB3 -0.08 -0.03 -0.00 -0.04 1.99 1.84 1oy5A1 GLU 103 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.28 1oy5A1 GLU 103 HG3 -0.01 0.18 0.00 -0.04 2.34 2.47 1oy5A1 LEU 104 H -0.03 0.75 -0.20 -0.55 8.37 8.35 1oy5A1 LEU 104 HA -0.15 -0.01 0.36 -0.75 4.35 3.79 1oy5A1 LEU 104 HB2 0.03 0.16 0.00 -0.04 1.64 1.79 1oy5A1 LEU 104 HB3 0.06 -0.03 -0.09 -0.04 1.64 1.54 1oy5A1 LEU 104 HG 0.01 0.03 -0.09 -0.04 1.64 1.55 1oy5A1 LEU 104 HD13 0.10 -0.04 -0.18 -0.04 0.93 0.77 1oy5A1 LEU 104 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.78 1oy5A1 SER 105 H -0.01 0.38 -0.23 -0.55 8.46 8.05 1oy5A1 SER 105 HA -0.01 0.02 0.45 -0.75 4.49 4.20 1oy5A1 SER 105 HB2 0.00 0.00 0.04 -0.04 3.95 3.96 1oy5A1 SER 105 HB3 0.02 -0.02 0.11 -0.04 3.93 4.00 1oy5A1 LYS 106 H -0.06 0.27 -0.45 -0.55 8.42 7.62 1oy5A1 LYS 106 HA -0.04 0.13 0.65 -0.75 4.32 4.31 1oy5A1 LYS 106 HB2 -0.06 0.12 0.14 -0.04 1.87 2.03 1oy5A1 LYS 106 HB3 -0.05 -0.09 0.15 -0.04 1.79 1.76 1oy5A1 LYS 106 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.42 1oy5A1 LYS 106 HG3 -0.03 0.10 -0.02 -0.04 1.46 1.47 1oy5A1 LYS 106 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 1oy5A1 LYS 106 HD3 -0.03 -0.03 -0.00 -0.04 1.68 1.57 1oy5A1 LYS 106 HE2 -0.02 -0.08 0.01 -0.04 2.99 2.86 1oy5A1 LYS 106 HE3 -0.03 0.04 0.04 -0.04 2.99 3.00 1oy5A1 LYS 107 H -0.10 0.30 -0.54 -0.55 8.42 7.52 1oy5A1 LYS 107 HA -0.09 0.08 0.73 -0.75 4.32 4.29 1oy5A1 LYS 107 HB2 -0.15 0.21 0.06 -0.04 1.87 1.94 1oy5A1 LYS 107 HB3 -0.11 -0.21 0.14 -0.04 1.79 1.56 1oy5A1 LYS 107 HG2 -0.21 -0.00 -0.06 -0.04 1.46 1.14 1oy5A1 LYS 107 HG3 -0.24 0.13 0.04 -0.04 1.46 1.35 1oy5A1 LYS 107 HD2 -0.64 -0.04 -0.01 -0.04 1.69 0.96 1oy5A1 LYS 107 HD3 -0.39 -0.02 0.05 -0.04 1.68 1.28 1oy5A1 LYS 107 HE2 -1.96 -0.07 -0.02 -0.04 2.99 0.89 1oy5A1 LYS 107 HE3 -0.46 0.02 -0.03 -0.04 2.99 2.48 1oy5A1 GLU 108 H -0.05 -0.07 0.22 -0.55 8.60 8.16 1oy5A1 GLU 108 HA -0.06 0.28 0.96 -0.75 4.29 4.72 1oy5A1 GLU 108 HB2 -0.00 -0.09 0.13 -0.04 2.09 2.08 1oy5A1 GLU 108 HB3 0.00 0.05 0.01 -0.04 1.99 2.02 1oy5A1 GLU 108 HG2 -0.02 0.13 0.01 -0.04 2.34 2.42 1oy5A1 GLU 108 HG3 -0.03 0.01 -0.15 -0.04 2.34 2.13 1oy5A1 ARG 109 H 0.00 -0.04 0.21 -0.55 8.46 8.09 1oy5A1 ARG 109 HA 0.03 0.38 0.95 -0.75 4.34 4.95 1oy5A1 ARG 109 HB2 0.07 -0.03 0.06 -0.04 1.90 1.96 1oy5A1 ARG 109 HB3 0.15 -0.06 -0.15 -0.04 1.80 1.70 1oy5A1 ARG 109 HG2 0.34 -0.01 -0.10 -0.04 1.67 1.87 1oy5A1 ARG 109 HG3 0.11 0.14 -0.27 -0.04 1.67 1.60 1oy5A1 ARG 109 HD2 0.04 0.02 -0.48 -0.04 3.22 2.76 1oy5A1 ARG 109 HD3 0.11 0.27 -0.18 -0.04 3.22 3.38 1oy5A1 ILE 110 H -0.01 0.75 0.33 -0.55 8.25 8.78 1oy5A1 ILE 110 HA 0.21 0.27 1.09 -0.75 4.18 5.00 1oy5A1 ILE 110 HB -0.12 -0.00 0.06 -0.04 1.89 1.78 1oy5A1 ILE 110 HG12 0.11 0.01 -0.10 -0.04 1.49 1.47 1oy5A1 ILE 110 HG13 -0.12 -0.09 -0.54 -0.04 1.21 0.42 1oy5A1 ILE 110 HG23 0.32 -0.02 -0.14 -0.04 0.93 1.05 1oy5A1 ILE 110 HD13 -0.09 0.03 -0.11 -0.04 0.88 0.68 1oy5A1 MET 111 H 0.18 0.61 0.29 -0.55 8.47 9.01 1oy5A1 MET 111 HA 0.28 0.24 1.05 -0.75 4.52 5.33 1oy5A1 MET 111 HB2 0.11 0.06 -0.00 -0.04 2.15 2.28 1oy5A1 MET 111 HB3 0.10 0.02 0.04 -0.04 2.03 2.16 1oy5A1 MET 111 HG2 0.05 -0.09 -0.33 -0.04 2.63 2.22 1oy5A1 MET 111 HG3 0.09 0.01 -0.07 -0.04 2.56 2.54 1oy5A1 MET 111 HE3 -0.06 0.01 -0.13 -0.04 2.10 1.88 1oy5A1 ILE 112 H 0.14 0.73 0.40 -0.55 8.25 8.96 1oy5A1 ILE 112 HA 0.04 0.43 1.08 -0.75 4.18 4.98 1oy5A1 ILE 112 HB 0.04 -0.06 0.14 -0.04 1.89 1.97 1oy5A1 ILE 112 HG12 0.11 0.01 -0.15 -0.04 1.49 1.42 1oy5A1 ILE 112 HG13 0.21 -0.01 -0.38 -0.04 1.21 0.99 1oy5A1 ILE 112 HG23 -0.02 -0.04 -0.25 -0.04 0.93 0.58 1oy5A1 ILE 112 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.72 1oy5A1 ILE 113 H -0.03 0.74 0.43 -0.55 8.25 8.84 1oy5A1 ILE 113 HA -0.04 0.06 0.77 -0.75 4.18 4.22 1oy5A1 ILE 113 HB -0.08 -0.07 0.19 -0.04 1.89 1.89 1oy5A1 ILE 113 HG12 -0.06 -0.00 -0.07 -0.04 1.49 1.31 1oy5A1 ILE 113 HG13 -0.05 0.08 -0.10 -0.04 1.21 1.10 1oy5A1 ILE 113 HG23 -0.08 -0.01 -0.17 -0.04 0.93 0.62 1oy5A1 ILE 113 HD13 -0.15 0.00 -0.13 -0.04 0.88 0.57 1oy5A1 CYS 114 H -0.05 0.67 0.33 -0.55 8.50 8.90 1oy5A1 CYS 114 HA -0.10 0.06 0.66 -0.75 4.58 4.44 1oy5A1 CYS 114 HB2 -0.06 0.05 0.31 -0.04 2.97 3.23 1oy5A1 CYS 114 HB3 -0.07 -0.22 -0.00 -0.04 2.97 2.64 1oy5A1 GLY 115 H -0.18 0.71 0.44 -0.55 8.43 8.85 1oy5A1 GLY 115 HA2 -0.15 0.06 0.45 -0.51 4.01 3.87 1oy5A1 GLY 115 HA3 -0.26 -0.00 0.48 -0.51 4.01 3.72 1oy5A1 ARG 116 H -0.13 0.28 0.23 -0.55 8.46 8.29 1oy5A1 ARG 116 HA -0.25 0.18 0.54 -0.75 4.34 4.06 1oy5A1 ARG 116 HB2 -0.36 -0.02 -0.04 -0.04 1.90 1.44 1oy5A1 ARG 116 HB3 -0.98 0.00 0.19 -0.04 1.80 0.98 1oy5A1 ARG 116 HG2 -0.19 0.08 -0.79 -0.04 1.67 0.72 1oy5A1 ARG 116 HG3 -0.27 -0.08 -0.04 -0.04 1.67 1.23 1oy5A1 ARG 116 HD2 -0.15 0.11 0.36 -0.04 3.22 3.51 1oy5A1 ARG 116 HD3 -0.14 -0.18 0.06 -0.04 3.22 2.92 1oy5A1 TYR 117 H -0.40 0.22 0.23 -0.55 8.29 7.79 1oy5A1 TYR 117 HA 0.06 0.06 0.43 -0.75 4.56 4.35 1oy5A1 TYR 117 HB2 0.03 0.10 0.10 -0.04 3.06 3.26 1oy5A1 TYR 117 HB3 0.03 0.04 0.37 -0.04 2.98 3.38 1oy5A1 TYR 117 HD2 0.01 0.04 -0.09 -0.04 7.15 7.07 1oy5A1 TYR 117 HE2 0.00 0.00 -0.03 -0.04 6.85 6.78 1oy5A1 GLU 118 H 0.24 0.64 0.40 -0.55 8.60 9.33 1oy5A1 GLU 118 HA 0.21 0.11 0.62 -0.75 4.29 4.47 1oy5A1 GLU 118 HB2 0.11 -0.02 -0.14 -0.04 2.09 2.00 1oy5A1 GLU 118 HB3 0.08 -0.00 0.08 -0.04 1.99 2.11 1oy5A1 GLU 118 HG2 0.07 -0.01 -0.06 -0.04 2.34 2.30 1oy5A1 GLU 118 HG3 0.05 -0.00 -0.24 -0.04 2.34 2.10 1oy5A1 GLY 119 H 0.19 0.47 -0.21 -0.55 8.43 8.33 1oy5A1 GLY 119 HA2 0.10 -0.08 0.29 -0.51 4.01 3.81 1oy5A1 GLY 119 HA3 0.36 0.23 0.97 -0.51 4.01 5.06 1oy5A1 VAL 120 H 0.10 0.20 0.15 -0.55 8.24 8.15 1oy5A1 VAL 120 HA 0.04 0.14 0.94 -0.75 4.13 4.50 1oy5A1 VAL 120 HB -0.01 -0.00 0.01 -0.04 2.12 2.08 1oy5A1 VAL 120 HG13 -0.02 0.08 -0.13 -0.04 0.97 0.87 1oy5A1 VAL 120 HG23 -0.06 -0.02 -0.12 -0.04 0.95 0.71 1oy5A1 ASP 121 H 0.05 0.54 0.15 -0.55 8.40 8.59 1oy5A1 ASP 121 HA 0.07 0.02 0.39 -0.75 4.63 4.36 1oy5A1 ASP 121 HB2 0.06 0.13 0.13 -0.04 2.71 2.99 1oy5A1 ASP 121 HB3 0.07 -0.03 0.08 -0.04 2.70 2.78 1oy5A1 GLU 122 H 0.06 0.15 0.21 -0.55 8.60 8.47 1oy5A1 GLU 122 HA 0.04 0.13 0.40 -0.75 4.29 4.11 1oy5A1 GLU 122 HB2 0.04 -0.03 0.15 -0.04 2.09 2.21 1oy5A1 GLU 122 HB3 0.03 0.04 -0.04 -0.04 1.99 1.98 1oy5A1 GLU 122 HG2 0.06 0.04 0.10 -0.04 2.34 2.49 1oy5A1 GLU 122 HG3 0.04 0.03 0.04 -0.04 2.34 2.41 1oy5A1 ARG 123 H 0.06 0.07 -0.32 -0.55 8.46 7.72 1oy5A1 ARG 123 HA 0.06 0.10 0.27 -0.75 4.34 4.01 1oy5A1 ARG 123 HB2 0.09 -0.03 -0.02 -0.04 1.90 1.91 1oy5A1 ARG 123 HB3 0.08 0.06 0.06 -0.04 1.80 1.96 1oy5A1 ARG 123 HG2 0.03 0.07 0.01 -0.04 1.67 1.73 1oy5A1 ARG 123 HG3 0.04 -0.08 0.02 -0.04 1.67 1.60 1oy5A1 ARG 123 HD2 0.01 0.04 -0.00 -0.04 3.22 3.22 1oy5A1 ARG 123 HD3 0.02 0.03 0.00 -0.04 3.22 3.23 1oy5A1 VAL 124 H 0.04 0.43 -0.69 -0.55 8.24 7.47 1oy5A1 VAL 124 HA -0.14 0.08 0.46 -0.75 4.13 3.77 1oy5A1 VAL 124 HB -0.05 0.14 -0.04 -0.04 2.12 2.13 1oy5A1 VAL 124 HG13 -0.20 -0.01 -0.20 -0.04 0.97 0.52 1oy5A1 VAL 124 HG23 -0.04 -0.03 -0.06 -0.04 0.95 0.79 1oy5A1 LYS 125 H -0.01 0.62 -0.11 -0.55 8.42 8.36 1oy5A1 LYS 125 HA -0.07 -0.00 0.27 -0.75 4.32 3.76 1oy5A1 LYS 125 HB2 -0.00 0.13 0.11 -0.04 1.87 2.06 1oy5A1 LYS 125 HB3 -0.02 0.01 0.04 -0.04 1.79 1.78 1oy5A1 LYS 125 HG2 0.00 0.01 0.13 -0.04 1.46 1.56 1oy5A1 LYS 125 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 1oy5A1 LYS 125 HD2 -0.03 0.05 -0.01 -0.04 1.69 1.66 1oy5A1 LYS 125 HD3 -0.04 -0.05 -0.08 -0.04 1.68 1.47 1oy5A1 LYS 125 HE2 0.03 0.02 -0.03 -0.04 2.99 2.96 1oy5A1 LYS 125 HE3 -0.00 -0.04 -0.07 -0.04 2.99 2.84 1oy5A1 LYS 126 H 0.00 0.23 -0.63 -0.55 8.42 7.47 1oy5A1 LYS 126 HA -0.02 0.07 0.39 -0.75 4.32 4.01 1oy5A1 LYS 126 HB2 0.10 0.06 -0.01 -0.04 1.87 1.99 1oy5A1 LYS 126 HB3 0.02 -0.01 0.06 -0.04 1.79 1.83 1oy5A1 LYS 126 HG2 0.04 -0.04 -0.00 -0.04 1.46 1.42 1oy5A1 LYS 126 HG3 0.04 -0.03 0.02 -0.04 1.46 1.46 1oy5A1 LYS 126 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 1oy5A1 LYS 126 HD3 0.01 0.04 0.02 -0.04 1.68 1.70 1oy5A1 LYS 126 HE2 0.00 0.01 -0.08 -0.04 2.99 2.89 1oy5A1 LYS 126 HE3 -0.00 0.02 -0.34 -0.04 2.99 2.63 1oy5A1 ILE 127 H -0.20 0.47 -0.26 -0.55 8.25 7.70 1oy5A1 ILE 127 HA -0.18 0.23 0.94 -0.75 4.18 4.42 1oy5A1 ILE 127 HB -0.97 -0.00 0.15 -0.04 1.89 1.02 1oy5A1 ILE 127 HG12 -0.58 0.24 0.04 -0.04 1.49 1.14 1oy5A1 ILE 127 HG13 -0.53 -0.03 -0.31 -0.04 1.21 0.29 1oy5A1 ILE 127 HG23 -0.30 -0.02 -0.11 -0.04 0.93 0.46 1oy5A1 ILE 127 HD13 -1.21 -0.04 -0.05 -0.04 0.88 -0.46 1oy5A1 VAL 128 H -0.15 0.37 -0.27 -0.55 8.24 7.64 1oy5A1 VAL 128 HA -0.18 0.05 0.61 -0.75 4.13 3.86 1oy5A1 VAL 128 HB -0.10 0.12 0.09 -0.04 2.12 2.19 1oy5A1 VAL 128 HG13 -0.11 -0.03 -0.30 -0.04 0.97 0.49 1oy5A1 VAL 128 HG23 -0.14 0.01 -0.21 -0.04 0.95 0.57 1oy5A1 ASP 129 H -0.29 0.54 0.37 -0.55 8.40 8.47 1oy5A1 ASP 129 HA -0.17 0.14 0.70 -0.75 4.63 4.54 1oy5A1 ASP 129 HB2 -0.96 0.15 0.22 -0.04 2.71 2.09 1oy5A1 ASP 129 HB3 -0.68 -0.03 0.00 -0.04 2.70 1.95 1oy5A1 MET 130 H -0.23 0.44 0.32 -0.55 8.47 8.46 1oy5A1 MET 130 HA -0.03 0.16 0.82 -0.75 4.52 4.72 1oy5A1 MET 130 HB2 0.08 0.07 -0.22 -0.04 2.15 2.04 1oy5A1 MET 130 HB3 0.03 -0.04 -0.01 -0.04 2.03 1.97 1oy5A1 MET 130 HG2 0.05 -0.03 -0.19 -0.04 2.63 2.42 1oy5A1 MET 130 HG3 0.08 0.04 0.05 -0.04 2.56 2.69 1oy5A1 MET 130 HE3 0.23 0.02 -0.06 -0.04 2.10 2.25 1oy5A1 GLU 131 H 0.00 0.25 0.13 -0.55 8.60 8.44 1oy5A1 GLU 131 HA -0.04 0.22 1.13 -0.75 4.29 4.84 1oy5A1 GLU 131 HB2 -0.02 0.03 -0.13 -0.04 2.09 1.93 1oy5A1 GLU 131 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 1oy5A1 GLU 131 HG2 0.00 0.02 -0.31 -0.04 2.34 2.01 1oy5A1 GLU 131 HG3 -0.05 0.04 0.02 -0.04 2.34 2.31 1oy5A1 ILE 132 H -0.04 0.52 0.24 -0.55 8.25 8.42 1oy5A1 ILE 132 HA 0.00 0.03 0.53 -0.75 4.18 3.98 1oy5A1 ILE 132 HB -0.08 -0.05 0.27 -0.04 1.89 1.98 1oy5A1 ILE 132 HG12 -0.02 0.03 -0.03 -0.04 1.49 1.43 1oy5A1 ILE 132 HG13 -0.03 -0.02 -0.06 -0.04 1.21 1.05 1oy5A1 ILE 132 HG23 -0.04 0.02 -0.31 -0.04 0.93 0.56 1oy5A1 ILE 132 HD13 0.01 -0.00 -0.09 -0.04 0.88 0.76 1oy5A1 SER 133 H 0.02 0.17 0.23 -0.55 8.46 8.34 1oy5A1 SER 133 HA 0.05 -0.02 0.31 -0.75 4.49 4.08 1oy5A1 SER 133 HB2 0.04 0.01 0.10 -0.04 3.95 4.06 1oy5A1 SER 133 HB3 0.03 0.01 0.19 -0.04 3.93 4.12 1oy5A1 LEU 134 H 0.10 0.04 0.16 -0.55 8.37 8.13 1oy5A1 LEU 134 HA 0.18 0.25 0.51 -0.75 4.35 4.53 1oy5A1 LEU 134 HB2 0.07 0.00 0.06 -0.04 1.64 1.73 1oy5A1 LEU 134 HB3 0.09 -0.05 0.13 -0.04 1.64 1.77 1oy5A1 LEU 134 HG 0.26 0.02 0.07 -0.04 1.64 1.95 1oy5A1 LEU 134 HD13 0.10 -0.02 0.09 -0.04 0.93 1.05 1oy5A1 LEU 134 HD23 -0.02 0.01 0.03 -0.04 0.89 0.86 1oy5A1 GLY 135 H 0.02 0.25 0.30 -0.55 8.43 8.45 1oy5A1 GLY 135 HA2 0.04 0.27 0.85 -0.51 4.01 4.67 1oy5A1 GLY 135 HA3 -0.01 0.02 0.17 -0.51 4.01 3.67 1oy5A1 ASP 136 H 0.04 0.06 0.13 -0.55 8.40 8.08 1oy5A1 ASP 136 HA 0.07 -0.01 0.34 -0.75 4.63 4.28 1oy5A1 ASP 136 HB2 0.18 0.57 0.69 -0.04 2.71 4.11 1oy5A1 ASP 136 HB3 0.12 -0.07 0.18 -0.04 2.70 2.89 1oy5A1 PHE 137 H -0.05 0.21 -0.14 -0.55 8.34 7.80 1oy5A1 PHE 137 HA 0.03 0.12 0.48 -0.75 4.62 4.50 1oy5A1 PHE 137 HB2 0.02 -0.03 0.11 -0.04 3.15 3.21 1oy5A1 PHE 137 HB3 0.02 0.10 -0.14 -0.04 3.06 3.00 1oy5A1 PHE 137 HD2 0.01 0.08 -0.22 -0.04 7.28 7.10 1oy5A1 PHE 137 HE2 -0.00 0.03 -0.12 -0.04 7.38 7.25 1oy5A1 PHE 137 HZ -0.02 -0.03 -0.12 -0.04 7.32 7.11 1oy5A1 ILE 138 H 0.19 0.23 0.13 -0.55 8.25 8.25 1oy5A1 ILE 138 HA -0.08 0.18 0.99 -0.75 4.18 4.50 1oy5A1 ILE 138 HB 0.07 -0.03 0.08 -0.04 1.89 1.98 1oy5A1 ILE 138 HG12 0.08 0.03 -0.13 -0.04 1.49 1.43 1oy5A1 ILE 138 HG13 0.05 -0.13 -0.42 -0.04 1.21 0.67 1oy5A1 ILE 138 HG23 0.10 0.00 -0.18 -0.04 0.93 0.81 1oy5A1 ILE 138 HD13 0.04 0.01 -0.06 -0.04 0.88 0.82 1oy5A1 LEU 139 H -0.08 0.76 0.37 -0.55 8.37 8.86 1oy5A1 LEU 139 HA 0.06 0.13 0.86 -0.75 4.35 4.65 1oy5A1 LEU 139 HB2 -0.11 0.18 0.10 -0.04 1.64 1.77 1oy5A1 LEU 139 HB3 -0.02 -0.18 0.19 -0.04 1.64 1.60 1oy5A1 LEU 139 HG -0.08 0.00 -0.30 -0.04 1.64 1.23 1oy5A1 LEU 139 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 1oy5A1 LEU 139 HD23 0.22 0.01 -0.00 -0.04 0.89 1.08 1oy5A1 SER 140 H 0.01 0.13 0.19 -0.55 8.46 8.25 1oy5A1 SER 140 HA 0.02 0.21 0.75 -0.75 4.49 4.71 1oy5A1 SER 140 HB2 0.01 -0.02 0.17 -0.04 3.95 4.07 1oy5A1 SER 140 HB3 0.03 0.06 0.09 -0.04 3.93 4.07 1oy5A1 GLY 141 H -0.05 0.18 -0.04 -0.55 8.43 7.97 1oy5A1 GLY 141 HA2 -0.13 0.18 0.32 -0.51 4.01 3.87 1oy5A1 GLY 141 HA3 -0.06 0.01 0.39 -0.51 4.01 3.84 1oy5A1 GLY 142 H -0.12 0.60 0.13 -0.55 8.43 8.49 1oy5A1 GLY 142 HA2 -0.14 0.14 0.26 -0.51 4.01 3.76 1oy5A1 GLY 142 HA3 -0.14 0.13 0.36 -0.51 4.01 3.85 1oy5A1 GLU 143 H -0.03 0.13 -0.30 -0.55 8.60 7.84 1oy5A1 GLU 143 HA -0.04 0.11 0.35 -0.75 4.29 3.96 1oy5A1 GLU 143 HB2 0.01 -0.01 0.03 -0.04 2.09 2.08 1oy5A1 GLU 143 HB3 -0.00 0.08 -0.11 -0.04 1.99 1.92 1oy5A1 GLU 143 HG2 0.14 0.04 0.01 -0.04 2.34 2.49 1oy5A1 GLU 143 HG3 0.04 0.05 -0.01 -0.04 2.34 2.38 1oy5A1 ILE 144 H -0.04 0.18 -0.15 -0.55 8.25 7.68 1oy5A1 ILE 144 HA -0.10 0.09 0.40 -0.75 4.18 3.82 1oy5A1 ILE 144 HB -0.02 0.04 0.04 -0.04 1.89 1.91 1oy5A1 ILE 144 HG12 -0.03 0.06 0.01 -0.04 1.49 1.49 1oy5A1 ILE 144 HG13 -0.03 -0.10 0.00 -0.04 1.21 1.04 1oy5A1 ILE 144 HG23 0.00 0.03 -0.14 -0.04 0.93 0.78 1oy5A1 ILE 144 HD13 0.01 0.01 0.01 -0.04 0.88 0.87 1oy5A1 VAL 145 H -0.08 0.16 -0.48 -0.55 8.24 7.30 1oy5A1 VAL 145 HA -0.06 0.11 0.49 -0.75 4.13 3.92 1oy5A1 VAL 145 HB -0.10 0.02 0.08 -0.04 2.12 2.08 1oy5A1 VAL 145 HG13 -0.07 0.02 -0.06 -0.04 0.97 0.82 1oy5A1 VAL 145 HG23 -0.07 0.07 -0.05 -0.04 0.95 0.87 1oy5A1 ALA 146 H -0.09 0.44 -0.12 -0.55 8.40 8.08 1oy5A1 ALA 146 HA -0.09 0.05 0.35 -0.75 4.34 3.89 1oy5A1 ALA 146 HB3 -0.08 0.03 0.03 -0.04 1.41 1.34 1oy5A1 LEU 147 H -0.17 0.43 -0.24 -0.55 8.37 7.84 1oy5A1 LEU 147 HA -0.30 0.06 0.29 -0.75 4.35 3.65 1oy5A1 LEU 147 HB2 -0.34 0.05 0.08 -0.04 1.64 1.38 1oy5A1 LEU 147 HB3 -0.87 0.02 -0.03 -0.04 1.64 0.72 1oy5A1 LEU 147 HG -0.17 0.09 -0.05 -0.04 1.64 1.48 1oy5A1 LEU 147 HD13 -0.23 -0.01 -0.12 -0.04 0.93 0.54 1oy5A1 LEU 147 HD23 -0.17 -0.01 -0.08 -0.04 0.89 0.59 1oy5A1 ALA 148 H -0.17 0.43 -0.24 -0.55 8.40 7.88 1oy5A1 ALA 148 HA -0.11 0.01 0.33 -0.75 4.34 3.81 1oy5A1 ALA 148 HB3 -0.06 0.04 0.09 -0.04 1.41 1.44 1oy5A1 VAL 149 H -0.11 0.56 -0.29 -0.55 8.24 7.85 1oy5A1 VAL 149 HA -0.04 -0.05 0.28 -0.75 4.13 3.57 1oy5A1 VAL 149 HB -0.11 0.16 0.10 -0.04 2.12 2.23 1oy5A1 VAL 149 HG13 0.03 -0.01 -0.21 -0.04 0.97 0.74 1oy5A1 VAL 149 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.88 1oy5A1 ILE 150 H -0.28 0.54 -0.17 -0.55 8.25 7.79 1oy5A1 ILE 150 HA -0.74 0.05 0.35 -0.75 4.18 3.09 1oy5A1 ILE 150 HB -0.30 0.04 0.11 -0.04 1.89 1.70 1oy5A1 ILE 150 HG12 -1.63 0.01 -0.07 -0.04 1.49 -0.24 1oy5A1 ILE 150 HG13 -0.57 0.16 -0.02 -0.04 1.21 0.75 1oy5A1 ILE 150 HG23 -0.28 -0.01 -0.17 -0.04 0.93 0.43 1oy5A1 ILE 150 HD13 -0.27 -0.04 -0.17 -0.04 0.88 0.36 1oy5A1 ASP 151 H -0.13 0.77 -0.14 -0.55 8.40 8.35 1oy5A1 ASP 151 HA 0.05 -0.03 0.37 -0.75 4.63 4.27 1oy5A1 ASP 151 HB2 0.00 0.02 0.03 -0.04 2.71 2.72 1oy5A1 ASP 151 HB3 -0.02 0.07 0.13 -0.04 2.70 2.84 1oy5A1 ALA 152 H -0.03 0.75 -0.01 -0.55 8.40 8.57 1oy5A1 ALA 152 HA 0.01 -0.01 0.30 -0.75 4.34 3.89 1oy5A1 ALA 152 HB3 0.00 -0.02 0.00 -0.04 1.41 1.35 1oy5A1 VAL 153 H 0.03 0.52 -0.19 -0.55 8.24 8.05 1oy5A1 VAL 153 HA 0.06 0.05 0.38 -0.75 4.13 3.87 1oy5A1 VAL 153 HB 0.23 0.09 0.07 -0.04 2.12 2.47 1oy5A1 VAL 153 HG13 0.19 0.01 -0.24 -0.04 0.97 0.89 1oy5A1 VAL 153 HG23 0.13 0.01 -0.03 -0.04 0.95 1.03 1oy5A1 SER 154 H 0.07 0.44 -0.24 -0.55 8.46 8.18 1oy5A1 SER 154 HA 0.09 0.08 0.25 -0.75 4.49 4.15 1oy5A1 SER 154 HB2 0.05 0.03 0.09 -0.04 3.95 4.07 1oy5A1 SER 154 HB3 0.05 -0.06 -0.11 -0.04 3.93 3.77 1oy5A1 ARG 155 H 0.03 0.41 -0.30 -0.55 8.46 8.05 1oy5A1 ARG 155 HA 0.02 0.04 0.47 -0.75 4.34 4.11 1oy5A1 ARG 155 HB2 0.01 -0.08 0.09 -0.04 1.90 1.89 1oy5A1 ARG 155 HB3 0.02 -0.07 0.06 -0.04 1.80 1.77 1oy5A1 ARG 155 HG2 0.02 0.17 0.11 -0.04 1.67 1.93 1oy5A1 ARG 155 HG3 0.01 0.06 -0.11 -0.04 1.67 1.59 1oy5A1 ARG 155 HD2 0.01 -0.07 -0.05 -0.04 3.22 3.07 1oy5A1 ARG 155 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.10 1oy5A1 VAL 156 H 0.03 0.38 -0.32 -0.55 8.24 7.78 1oy5A1 VAL 156 HA 0.01 0.07 0.75 -0.75 4.13 4.21 1oy5A1 VAL 156 HB 0.01 -0.06 0.15 -0.04 2.12 2.18 1oy5A1 VAL 156 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.89 1oy5A1 VAL 156 HG23 0.02 0.03 -0.09 -0.04 0.95 0.87 1oy5A1 LEU 157 H 0.02 0.25 -0.43 -0.55 8.37 7.66 1oy5A1 LEU 157 HA 0.01 0.14 0.71 -0.75 4.35 4.46 1oy5A1 LEU 157 HB2 0.02 0.07 0.11 -0.04 1.64 1.80 1oy5A1 LEU 157 HB3 0.01 0.08 -0.01 -0.04 1.64 1.69 1oy5A1 LEU 157 HG 0.04 0.15 -0.02 -0.04 1.64 1.76 1oy5A1 LEU 157 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 1oy5A1 LEU 157 HD23 0.00 0.00 0.08 -0.04 0.89 0.93 1oy5A1 PRO 158 HA 0.01 -0.01 0.54 -0.51 4.44 4.46 1oy5A1 PRO 158 HB2 0.00 0.01 0.02 -0.04 2.28 2.27 1oy5A1 PRO 158 HB3 0.00 -0.00 0.12 -0.04 2.02 2.10 1oy5A1 PRO 158 HG2 0.00 0.06 0.14 -0.04 2.03 2.19 1oy5A1 PRO 158 HG3 0.00 0.02 0.11 -0.04 2.03 2.12 1oy5A1 PRO 158 HD2 0.00 0.15 0.28 -0.04 3.68 4.06 1oy5A1 PRO 158 HD3 0.00 0.18 0.24 -0.04 3.65 4.04 1oy5A1 GLY 159 H 0.01 0.11 0.13 -0.55 8.43 8.14 1oy5A1 GLY 159 HA2 0.00 -0.05 0.26 -0.51 4.01 3.72 1oy5A1 GLY 159 HA3 0.00 0.22 0.65 -0.51 4.01 4.37 1oy5A1 VAL 160 H 0.01 0.30 -0.15 -0.55 8.24 7.85 1oy5A1 VAL 160 HA 0.00 0.13 0.55 -0.75 4.13 4.06 1oy5A1 VAL 160 HB 0.01 0.08 0.16 -0.04 2.12 2.33 1oy5A1 VAL 160 HG13 0.01 -0.04 -0.16 -0.04 0.97 0.74 1oy5A1 VAL 160 HG23 0.01 0.05 -0.15 -0.04 0.95 0.83 1oy5A1 LEU 161 H 0.01 0.30 0.14 -0.55 8.37 8.27 1oy5A1 LEU 161 HA 0.00 0.07 0.74 -0.75 4.35 4.41 1oy5A1 LEU 161 HB2 0.01 0.12 0.26 -0.04 1.64 1.98 1oy5A1 LEU 161 HB3 0.01 -0.05 -0.01 -0.04 1.64 1.55 1oy5A1 LEU 161 HG 0.01 0.03 0.11 -0.04 1.64 1.75 1oy5A1 LEU 161 HD13 0.01 0.04 0.05 -0.04 0.93 0.98 1oy5A1 LEU 161 HD23 0.00 -0.02 0.01 -0.04 0.89 0.85 1oy5A1 SER 162 H 0.00 0.18 0.03 -0.55 8.46 8.13 1oy5A1 SER 162 HA 0.01 0.08 0.36 -0.75 4.49 4.19 1oy5A1 SER 162 HB2 0.01 -0.02 0.13 -0.04 3.95 4.03 1oy5A1 SER 162 HB3 0.01 0.00 0.14 -0.04 3.93 4.04 1oy5A1 GLU 163 H 0.01 0.78 0.12 -0.55 8.60 8.96 1oy5A1 GLU 163 HA 0.01 0.17 0.41 -0.75 4.29 4.12 1oy5A1 GLU 163 HB2 0.01 -0.07 -0.23 -0.04 2.09 1.77 1oy5A1 GLU 163 HB3 0.02 0.02 0.24 -0.04 1.99 2.23 1oy5A1 GLU 163 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 1oy5A1 GLU 163 HG3 0.02 -0.07 0.07 -0.04 2.34 2.32 1oy5A1 PRO 164 HA 0.02 0.16 0.07 -0.51 4.44 4.19 1oy5A1 PRO 164 HB2 0.01 0.08 0.07 -0.04 2.28 2.40 1oy5A1 PRO 164 HB3 0.01 0.02 0.05 -0.04 2.02 2.07 1oy5A1 PRO 164 HG2 0.01 0.01 -0.04 -0.04 2.03 1.97 1oy5A1 PRO 164 HG3 0.01 0.05 -0.01 -0.04 2.03 2.04 1oy5A1 PRO 164 HD2 0.01 0.00 -0.45 -0.04 3.68 3.20 1oy5A1 PRO 164 HD3 0.02 0.24 -0.80 -0.04 3.65 3.06 1oy5A1 TYR 179 HA -0.13 -0.03 0.10 -0.75 4.56 3.74 1oy5A1 TYR 179 HB2 -0.19 -0.05 -0.14 -0.04 3.06 2.65 1oy5A1 TYR 179 HB3 -0.23 -0.00 0.03 -0.04 2.98 2.73 1oy5A1 TYR 179 HD2 -0.43 0.15 -0.12 -0.04 7.15 6.72 1oy5A1 TYR 179 HE2 -1.11 -0.04 0.00 -0.04 6.85 5.67 1oy5A1 PRO 180 HA -0.14 -0.00 0.41 -0.51 4.44 4.20 1oy5A1 PRO 180 HB2 0.14 -0.03 -0.05 -0.04 2.28 2.29 1oy5A1 PRO 180 HB3 -0.06 0.01 0.05 -0.04 2.02 1.98 1oy5A1 PRO 180 HG2 0.06 -0.02 0.05 -0.04 2.03 2.07 1oy5A1 PRO 180 HG3 -0.01 0.04 0.07 -0.04 2.03 2.08 1oy5A1 PRO 180 HD2 0.10 0.06 0.04 -0.04 3.68 3.83 1oy5A1 PRO 180 HD3 0.01 0.16 0.09 -0.04 3.65 3.88 1oy5A1 VAL 181 H -0.25 0.16 0.21 -0.55 8.24 7.81 1oy5A1 VAL 181 HA 0.03 0.18 0.86 -0.75 4.13 4.45 1oy5A1 VAL 181 HB -0.08 -0.01 0.07 -0.04 2.12 2.06 1oy5A1 VAL 181 HG13 -0.28 0.03 -0.14 -0.04 0.97 0.55 1oy5A1 VAL 181 HG23 -0.16 -0.03 -0.12 -0.04 0.95 0.60 1oy5A1 TYR 182 H 0.14 0.27 0.18 -0.55 8.29 8.33 1oy5A1 TYR 182 HA -0.01 0.16 0.85 -0.75 4.56 4.81 1oy5A1 TYR 182 HB2 0.03 -0.00 -0.04 -0.04 3.06 3.00 1oy5A1 TYR 182 HB3 0.01 0.06 -0.03 -0.04 2.98 2.98 1oy5A1 TYR 182 HD2 0.02 0.02 -0.17 -0.04 7.15 6.98 1oy5A1 TYR 182 HE2 0.02 0.00 -0.11 -0.04 6.85 6.72 1oy5A1 THR 183 H 0.11 0.24 0.13 -0.55 8.28 8.22 1oy5A1 THR 183 HA 0.06 0.20 0.71 -0.75 4.39 4.61 1oy5A1 THR 183 HB 0.00 0.07 -0.22 -0.04 4.32 4.13 1oy5A1 THR 183 HG23 -0.02 0.00 -0.16 -0.04 1.22 1.00 1oy5A1 ARG 184 H 0.02 0.11 0.08 -0.55 8.46 8.12 1oy5A1 ARG 184 HA 0.03 0.03 0.02 -0.75 4.34 3.66 1oy5A1 ARG 184 HB2 0.01 -0.01 0.12 -0.04 1.90 1.98 1oy5A1 ARG 184 HB3 0.00 0.02 -0.05 -0.04 1.80 1.73 1oy5A1 ARG 184 HG2 0.01 -0.01 0.00 -0.04 1.67 1.63 1oy5A1 ARG 184 HG3 0.02 -0.02 0.08 -0.04 1.67 1.70 1oy5A1 ARG 184 HD2 0.02 0.01 0.04 -0.04 3.22 3.24 1oy5A1 ARG 184 HD3 0.01 -0.00 0.02 -0.04 3.22 3.21 1oy5A1 PRO 185 HA 0.03 -0.04 0.74 -0.51 4.44 4.66 1oy5A1 PRO 185 HB2 -0.03 0.05 0.10 -0.04 2.28 2.36 1oy5A1 PRO 185 HB3 -0.00 0.01 0.02 -0.04 2.02 2.00 1oy5A1 PRO 185 HG2 -0.13 0.02 0.03 -0.04 2.03 1.90 1oy5A1 PRO 185 HG3 -0.05 0.01 0.06 -0.04 2.03 2.01 1oy5A1 PRO 185 HD2 -0.03 0.05 -0.09 -0.04 3.68 3.57 1oy5A1 PRO 185 HD3 -0.02 0.06 -0.05 -0.04 3.65 3.61 1oy5A1 ARG 186 H 0.03 0.17 0.22 -0.55 8.46 8.32 1oy5A1 ARG 186 HA 0.02 0.06 0.24 -0.75 4.34 3.91 1oy5A1 ARG 186 HB2 0.02 0.07 0.11 -0.04 1.90 2.06 1oy5A1 ARG 186 HB3 0.02 -0.07 0.13 -0.04 1.80 1.83 1oy5A1 ARG 186 HG2 0.01 -0.04 -0.21 -0.04 1.67 1.39 1oy5A1 ARG 186 HG3 -0.00 0.02 -0.00 -0.04 1.67 1.65 1oy5A1 ARG 186 HD2 0.01 0.02 -0.01 -0.04 3.22 3.19 1oy5A1 ARG 186 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 1oy5A1 GLU 187 H 0.06 0.12 -0.05 -0.55 8.60 8.18 1oy5A1 GLU 187 HA 0.07 0.37 0.80 -0.75 4.29 4.78 1oy5A1 GLU 187 HB2 0.02 0.01 -0.11 -0.04 2.09 1.98 1oy5A1 GLU 187 HB3 0.04 -0.07 0.02 -0.04 1.99 1.94 1oy5A1 GLU 187 HG2 0.02 -0.15 -0.37 -0.04 2.34 1.80 1oy5A1 GLU 187 HG3 0.03 0.12 -0.45 -0.04 2.34 2.00 1oy5A1 TYR 188 H 0.14 0.95 0.17 -0.55 8.29 9.00 1oy5A1 TYR 188 HA 0.01 0.07 0.79 -0.75 4.56 4.67 1oy5A1 TYR 188 HB2 0.02 0.06 -0.21 -0.04 3.06 2.89 1oy5A1 TYR 188 HB3 0.03 0.07 0.01 -0.04 2.98 3.05 1oy5A1 TYR 188 HD2 0.01 0.03 -0.01 -0.04 7.15 7.14 1oy5A1 TYR 188 HE2 0.00 0.00 -0.01 -0.04 6.85 6.81 1oy5A1 ARG 189 H -0.49 0.18 0.12 -0.55 8.46 7.72 1oy5A1 ARG 189 HA -0.27 0.04 0.35 -0.75 4.34 3.70 1oy5A1 ARG 189 HB2 -0.19 0.15 -0.05 -0.04 1.90 1.77 1oy5A1 ARG 189 HB3 -0.18 0.02 0.22 -0.04 1.80 1.82 1oy5A1 ARG 189 HG2 -1.83 -0.06 -0.09 -0.04 1.67 -0.35 1oy5A1 ARG 189 HG3 -0.30 0.04 -0.03 -0.04 1.67 1.35 1oy5A1 ARG 189 HD2 -0.21 0.02 0.05 -0.04 3.22 3.04 1oy5A1 ARG 189 HD3 -0.42 -0.03 0.08 -0.04 3.22 2.81 1oy5A1 GLY 190 H -0.06 0.03 -0.46 -0.55 8.43 7.39 1oy5A1 GLY 190 HA2 -0.02 -0.03 0.20 -0.51 4.01 3.65 1oy5A1 GLY 190 HA3 -0.03 0.09 0.40 -0.51 4.01 3.96 1oy5A1 MET 191 H 0.01 0.79 -0.50 -0.55 8.47 8.22 1oy5A1 MET 191 HA 0.04 0.05 0.71 -0.75 4.52 4.56 1oy5A1 MET 191 HB2 0.11 0.11 0.16 -0.04 2.15 2.48 1oy5A1 MET 191 HB3 0.10 0.01 -0.00 -0.04 2.03 2.10 1oy5A1 MET 191 HG2 0.04 -0.03 0.02 -0.04 2.63 2.62 1oy5A1 MET 191 HG3 0.02 0.08 -0.03 -0.04 2.56 2.60 1oy5A1 MET 191 HE3 0.07 0.01 -0.01 -0.04 2.10 2.13 1oy5A1 LYS 192 H 0.03 0.15 0.18 -0.55 8.42 8.23 1oy5A1 LYS 192 HA 0.03 0.28 1.12 -0.75 4.32 5.00 1oy5A1 LYS 192 HB2 -0.01 -0.06 0.03 -0.04 1.87 1.79 1oy5A1 LYS 192 HB3 -0.02 0.07 0.04 -0.04 1.79 1.85 1oy5A1 LYS 192 HG2 0.01 -0.03 -0.17 -0.04 1.46 1.24 1oy5A1 LYS 192 HG3 0.01 0.09 -0.20 -0.04 1.46 1.32 1oy5A1 LYS 192 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.61 1oy5A1 LYS 192 HD3 0.00 -0.04 -0.07 -0.04 1.68 1.53 1oy5A1 LYS 192 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 1oy5A1 LYS 192 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1oy5A1 VAL 193 H -0.04 0.54 0.25 -0.55 8.24 8.44 1oy5A1 VAL 193 HA -0.48 0.10 0.51 -0.75 4.13 3.51 1oy5A1 VAL 193 HB -0.10 -0.06 0.04 -0.04 2.12 1.96 1oy5A1 VAL 193 HG13 -0.33 0.01 -0.26 -0.04 0.97 0.35 1oy5A1 VAL 193 HG23 0.01 0.05 -0.02 -0.04 0.95 0.95 1oy5A1 PRO 194 HA -0.10 -0.02 0.51 -0.51 4.44 4.33 1oy5A1 PRO 194 HB2 -0.16 -0.02 0.12 -0.04 2.28 2.18 1oy5A1 PRO 194 HB3 -0.07 -0.01 0.09 -0.04 2.02 1.99 1oy5A1 PRO 194 HG2 -0.19 0.08 0.05 -0.04 2.03 1.92 1oy5A1 PRO 194 HG3 -0.09 0.05 0.09 -0.04 2.03 2.04 1oy5A1 PRO 194 HD2 -1.49 0.10 0.18 -0.04 3.68 2.42 1oy5A1 PRO 194 HD3 -0.38 0.31 0.21 -0.04 3.65 3.75 1oy5A1 GLU 195 H -0.05 0.18 0.25 -0.55 8.60 8.42 1oy5A1 GLU 195 HA -0.03 0.13 0.32 -0.75 4.29 3.96 1oy5A1 GLU 195 HB2 -0.01 -0.02 -0.04 -0.04 2.09 1.98 1oy5A1 GLU 195 HB3 -0.01 0.01 0.09 -0.04 1.99 2.04 1oy5A1 GLU 195 HG2 -0.02 0.02 0.06 -0.04 2.34 2.36 1oy5A1 GLU 195 HG3 -0.03 0.11 0.17 -0.04 2.34 2.56 1oy5A1 GLU 196 H -0.02 0.03 -0.53 -0.55 8.60 7.52 1oy5A1 GLU 196 HA 0.02 0.04 0.31 -0.75 4.29 3.90 1oy5A1 GLU 196 HB2 0.00 0.05 -0.02 -0.04 2.09 2.08 1oy5A1 GLU 196 HB3 0.02 0.02 0.03 -0.04 1.99 2.01 1oy5A1 GLU 196 HG2 0.01 0.03 0.01 -0.04 2.34 2.34 1oy5A1 GLU 196 HG3 -0.01 -0.17 0.04 -0.04 2.34 2.16 1oy5A1 LEU 197 H -0.03 0.45 -0.25 -0.55 8.37 8.00 1oy5A1 LEU 197 HA 0.04 0.02 0.59 -0.75 4.35 4.25 1oy5A1 LEU 197 HB2 -0.03 0.12 -0.07 -0.04 1.64 1.62 1oy5A1 LEU 197 HB3 0.06 -0.00 0.13 -0.04 1.64 1.79 1oy5A1 LEU 197 HG 0.01 -0.13 0.00 -0.04 1.64 1.48 1oy5A1 LEU 197 HD13 0.07 0.01 -0.05 -0.04 0.93 0.92 1oy5A1 LEU 197 HD23 0.12 -0.00 0.02 -0.04 0.89 0.99 1oy5A1 LEU 198 H 0.00 0.28 -0.62 -0.55 8.37 7.48 1oy5A1 LEU 198 HA -0.00 0.26 0.63 -0.75 4.35 4.48 1oy5A1 LEU 198 HB2 -0.02 0.13 0.25 -0.04 1.64 1.96 1oy5A1 LEU 198 HB3 -0.00 -0.14 -0.03 -0.04 1.64 1.42 1oy5A1 LEU 198 HG -0.05 0.05 -0.35 -0.04 1.64 1.25 1oy5A1 LEU 198 HD13 -0.02 -0.03 -0.09 -0.04 0.93 0.76 1oy5A1 LEU 198 HD23 -0.00 0.06 -0.15 -0.04 0.89 0.76 1oy5A1 SER 199 H 0.03 0.09 0.09 -0.55 8.46 8.13 1oy5A1 SER 199 HA -0.06 0.18 0.68 -0.75 4.49 4.54 1oy5A1 SER 199 HB2 0.18 -0.17 0.14 -0.04 3.95 4.06 1oy5A1 SER 199 HB3 0.08 0.06 0.06 -0.04 3.93 4.08 1oy5A1 GLY 200 H -0.69 0.01 -0.02 -0.55 8.43 7.18 1oy5A1 GLY 200 HA2 -0.24 -0.04 0.12 -0.51 4.01 3.34 1oy5A1 GLY 200 HA3 -0.17 0.40 0.58 -0.51 4.01 4.31 1oy5A1 HIS 201 H -0.88 -0.56 0.33 -0.55 8.41 6.75 1oy5A1 HIS 201 HA -0.13 0.29 0.66 -0.75 4.63 4.70 1oy5A1 HIS 201 HB2 -0.14 -0.02 0.03 -0.04 3.26 3.09 1oy5A1 HIS 201 HB3 -0.08 0.08 0.08 -0.04 3.20 3.24 1oy5A1 HIS 201 HD2 -0.07 -0.01 0.01 -0.04 6.97 6.86 1oy5A1 HIS 201 HE1 -0.05 0.06 -0.01 -0.04 7.75 7.71 1oy5A1 HIS 202 H -0.64 -0.62 0.30 -0.55 8.41 6.91 1oy5A1 HIS 202 HA 0.02 0.23 0.66 -0.75 4.63 4.78 1oy5A1 HIS 202 HB2 0.01 0.10 0.21 -0.04 3.26 3.54 1oy5A1 HIS 202 HB3 0.03 0.09 0.14 -0.04 3.20 3.42 1oy5A1 HIS 202 HD2 -0.02 0.12 -0.25 -0.04 6.97 6.77 1oy5A1 HIS 202 HE1 -0.01 0.11 0.03 -0.04 7.75 7.84 1oy5A1 LYS 203 H -0.08 -0.14 -0.86 -0.55 8.42 6.79 1oy5A1 LYS 203 HA 0.04 0.10 0.52 -0.75 4.32 4.23 1oy5A1 LYS 203 HB2 -0.08 -0.02 0.26 -0.04 1.87 1.99 1oy5A1 LYS 203 HB3 0.01 0.08 0.21 -0.04 1.79 2.04 1oy5A1 LYS 203 HG2 0.10 0.07 0.09 -0.04 1.46 1.68 1oy5A1 LYS 203 HG3 0.22 -0.29 -0.61 -0.04 1.46 0.74 1oy5A1 LYS 203 HD2 0.02 1.31 -0.14 -0.04 1.69 2.83 1oy5A1 LYS 203 HD3 0.03 0.60 0.18 -0.04 1.68 2.45 1oy5A1 LYS 203 HE2 0.04 0.05 -0.02 -0.04 2.99 3.03 1oy5A1 LYS 203 HE3 0.07 -0.05 -0.04 -0.04 2.99 2.93 1oy5A1 LEU 204 H -0.04 0.07 -0.30 -0.55 8.37 7.56 1oy5A1 LEU 204 HA -0.06 0.18 0.31 -0.75 4.35 4.04 1oy5A1 LEU 204 HB2 -0.06 0.03 0.03 -0.04 1.64 1.60 1oy5A1 LEU 204 HB3 -0.12 0.07 0.08 -0.04 1.64 1.63 1oy5A1 LEU 204 HG -0.00 -0.25 0.10 -0.04 1.64 1.45 1oy5A1 LEU 204 HD13 -0.01 0.02 0.09 -0.04 0.93 0.99 1oy5A1 LEU 204 HD23 -0.01 0.03 0.07 -0.04 0.89 0.93 1oy5A1 ILE 205 H -0.02 -0.16 -0.59 -0.55 8.25 6.92 1oy5A1 ILE 205 HA -0.10 0.27 0.82 -0.75 4.18 4.42 1oy5A1 ILE 205 HB -0.01 -0.04 -0.04 -0.04 1.89 1.75 1oy5A1 ILE 205 HG12 -0.16 0.12 -0.10 -0.04 1.49 1.31 1oy5A1 ILE 205 HG13 -0.08 -0.08 -0.22 -0.04 1.21 0.79 1oy5A1 ILE 205 HG23 0.01 0.02 -0.09 -0.04 0.93 0.83 1oy5A1 ILE 205 HD13 -0.06 0.01 -0.05 -0.04 0.88 0.75 1oy5A1 GLU 206 H 0.02 -0.17 -0.18 -0.55 8.60 7.72 1oy5A1 GLU 206 HA 0.06 0.09 0.41 -0.75 4.29 4.10 1oy5A1 GLU 206 HB2 0.04 0.01 0.11 -0.04 2.09 2.21 1oy5A1 GLU 206 HB3 0.04 0.02 0.22 -0.04 1.99 2.23 1oy5A1 GLU 206 HG2 0.04 0.05 -0.10 -0.04 2.34 2.29 1oy5A1 GLU 206 HG3 0.04 -0.04 0.10 -0.04 2.34 2.40 1oy5A1 LEU 207 H 0.03 1.14 0.11 -0.55 8.37 9.10 1oy5A1 LEU 207 HA 0.04 0.06 0.48 -0.75 4.35 4.18 1oy5A1 LEU 207 HB2 0.01 0.01 -0.03 -0.04 1.64 1.60 1oy5A1 LEU 207 HB3 0.00 0.02 0.03 -0.04 1.64 1.65 1oy5A1 LEU 207 HG -0.00 -0.04 0.02 -0.04 1.64 1.57 1oy5A1 LEU 207 HD13 0.00 0.01 -0.10 -0.04 0.93 0.80 1oy5A1 LEU 207 HD23 0.03 0.04 0.08 -0.04 0.89 0.99 1oy5A1 TRP 208 H 0.16 0.11 -0.81 -0.55 7.97 6.89 1oy5A1 TRP 208 HA -0.53 0.10 0.45 -0.75 4.62 3.89 1oy5A1 TRP 208 HB2 -0.21 0.04 0.05 -0.04 3.23 3.06 1oy5A1 TRP 208 HB3 -0.13 -0.03 0.08 -0.04 3.23 3.11 1oy5A1 TRP 208 HD1 -0.64 -0.07 -0.17 -0.04 7.22 6.29 1oy5A1 TRP 208 HE1 -0.83 0.00 -0.02 -0.04 10.20 9.30 1oy5A1 TRP 208 HE3 0.25 -0.03 0.03 -0.04 7.59 7.80 1oy5A1 TRP 208 HZ2 -0.35 0.01 -0.00 -0.04 7.44 7.06 1oy5A1 TRP 208 HZ3 0.21 -0.02 0.00 -0.04 7.13 7.29 1oy5A1 TRP 208 HH2 0.06 -0.00 -0.00 -0.04 7.19 7.20 1oy5A1 LYS 209 H 0.08 0.38 -0.65 -0.55 8.42 7.68 1oy5A1 LYS 209 HA 0.17 0.10 0.69 -0.75 4.32 4.52 1oy5A1 LYS 209 HB2 0.06 0.10 0.23 -0.04 1.87 2.23 1oy5A1 LYS 209 HB3 0.08 -0.05 0.06 -0.04 1.79 1.84 1oy5A1 LYS 209 HG2 0.10 0.27 0.05 -0.04 1.46 1.84 1oy5A1 LYS 209 HG3 0.06 -0.09 0.05 -0.04 1.46 1.45 1oy5A1 LYS 209 HD2 0.07 -0.04 -0.08 -0.04 1.69 1.60 1oy5A1 LYS 209 HD3 0.08 -0.02 -0.00 -0.04 1.68 1.69 1oy5A1 LYS 209 HE2 0.19 0.10 -0.20 -0.04 2.99 3.03 1oy5A1 LYS 209 HE3 0.12 -0.02 -0.05 -0.04 2.99 2.99 1oy5A1 LEU 210 H 0.05 0.37 0.07 -0.55 8.37 8.31 1oy5A1 LEU 210 HA 0.03 -0.00 0.34 -0.75 4.35 3.96 1oy5A1 LEU 210 HB2 0.04 -0.04 0.10 -0.04 1.64 1.69 1oy5A1 LEU 210 HB3 0.05 0.14 0.08 -0.04 1.64 1.87 1oy5A1 LEU 210 HG 0.04 -0.05 0.00 -0.04 1.64 1.60 1oy5A1 LEU 210 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 1oy5A1 LEU 210 HD23 0.04 0.02 -0.22 -0.04 0.89 0.69 1oy5A1 TRP 211 H 0.04 0.37 -0.41 -0.55 7.97 7.42 1oy5A1 TRP 211 HA -1.06 0.08 0.21 -0.75 4.62 3.10 1oy5A1 TRP 211 HB2 -0.74 -0.15 0.03 -0.04 3.23 2.33 1oy5A1 TRP 211 HB3 -1.25 0.02 -0.13 -0.04 3.23 1.83 1oy5A1 TRP 211 HD1 -0.52 0.06 0.05 -0.04 7.22 6.77 1oy5A1 TRP 211 HE1 -0.19 -0.02 -0.03 -0.04 10.20 9.92 1oy5A1 TRP 211 HE3 -1.34 -0.00 -0.04 -0.04 7.59 6.16 1oy5A1 TRP 211 HZ2 -0.01 -0.01 -0.01 -0.04 7.44 7.36 1oy5A1 TRP 211 HZ3 -0.52 -0.02 -0.01 -0.04 7.13 6.53 1oy5A1 TRP 211 HH2 -0.05 -0.01 -0.00 -0.04 7.19 7.08 1oy5A1 HIS 212 H -0.03 0.33 -0.54 -0.55 8.41 7.62 1oy5A1 HIS 212 HA 0.01 0.14 0.85 -0.75 4.63 4.88 1oy5A1 HIS 212 HB2 0.08 0.01 0.22 -0.04 3.26 3.53 1oy5A1 HIS 212 HB3 0.07 -0.06 0.02 -0.04 3.20 3.18 1oy5A1 HIS 212 HD2 0.23 0.03 0.11 -0.04 6.97 7.29 1oy5A1 HIS 212 HE1 0.14 -0.01 -0.03 -0.04 7.75 7.80 1oy5A1 ARG 213 H 0.13 0.76 0.24 -0.55 8.46 9.04 1oy5A1 ARG 213 HA 0.08 -0.03 0.34 -0.75 4.34 3.98 1oy5A1 ARG 213 HB2 0.05 0.00 -0.07 -0.04 1.90 1.85 1oy5A1 ARG 213 HB3 0.05 -0.05 0.05 -0.04 1.80 1.82 1oy5A1 ARG 213 HG2 0.11 0.09 0.11 -0.04 1.67 1.94 1oy5A1 ARG 213 HG3 0.07 -0.09 -0.10 -0.04 1.67 1.50 1oy5A1 ARG 213 HD2 0.05 -0.02 0.02 -0.04 3.22 3.22 1oy5A1 ARG 213 HD3 0.06 0.01 0.05 -0.04 3.22 3.30 1oy5A1 ILE 214 H 0.03 0.40 -0.77 -0.55 8.25 7.36 1oy5A1 ILE 214 HA 0.04 0.07 1.01 -0.75 4.18 4.55 1oy5A1 ILE 214 HB 0.03 0.21 -0.01 -0.04 1.89 2.07 1oy5A1 ILE 214 HG12 0.04 0.01 -0.15 -0.04 1.49 1.35 1oy5A1 ILE 214 HG13 0.03 -0.07 -0.19 -0.04 1.21 0.94 1oy5A1 ILE 214 HG23 0.04 -0.02 0.08 -0.04 0.93 1.00 1oy5A1 ILE 214 HD13 0.06 -0.02 -0.03 -0.04 0.88 0.85 1oy5A1 GLU 215 H 0.04 0.24 -0.09 -0.55 8.60 8.24 1oy5A1 GLU 215 HA 0.06 0.13 0.47 -0.75 4.29 4.19 1oy5A1 GLU 215 HB2 -0.03 0.86 0.48 -0.04 2.09 3.37 1oy5A1 GLU 215 HB3 0.10 -0.16 0.28 -0.04 1.99 2.17 1oy5A1 GLU 215 HG2 0.05 -0.12 0.08 -0.04 2.34 2.31 1oy5A1 GLU 215 HG3 0.06 0.13 0.16 -0.04 2.34 2.64 1oy5A1 ASN 216 H 0.05 0.17 -0.33 -0.55 8.53 7.87 1oy5A1 ASN 216 HA 0.03 0.20 0.80 -0.75 4.76 5.04 1oy5A1 ASN 216 HB2 0.04 0.07 0.02 -0.04 2.88 2.97 1oy5A1 ASN 216 HB3 0.03 -0.03 -0.07 -0.04 2.79 2.68 1oy5A1 ASN 216 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 1oy5A1 ASN 216 HD22 0.02 -0.02 -0.03 -0.04 7.74 7.67 1oy5A1 THR 217 H 0.03 0.15 -0.12 -0.55 8.28 7.79 1oy5A1 THR 217 HA 0.01 0.04 0.38 -0.75 4.39 4.06 1oy5A1 THR 217 HB 0.01 -0.01 0.06 -0.04 4.32 4.35 1oy5A1 THR 217 HG23 0.02 0.00 0.13 -0.04 1.22 1.34 1oy5A1 VAL 218 H 0.01 0.34 -0.15 -0.55 8.24 7.89 1oy5A1 VAL 218 HA -0.01 0.09 0.22 -0.75 4.13 3.68 1oy5A1 VAL 218 HB -0.03 0.01 0.09 -0.04 2.12 2.15 1oy5A1 VAL 218 HG13 -0.01 0.00 0.05 -0.04 0.97 0.97 1oy5A1 VAL 218 HG23 -0.03 0.04 -0.14 -0.04 0.95 0.78 1oy5A1 LYS 219 H 0.00 0.29 -0.98 -0.55 8.42 7.18 1oy5A1 LYS 219 HA -0.02 0.17 0.81 -0.75 4.32 4.53 1oy5A1 LYS 219 HB2 0.01 0.08 0.13 -0.04 1.87 2.05 1oy5A1 LYS 219 HB3 -0.00 -0.09 0.01 -0.04 1.79 1.68 1oy5A1 LYS 219 HG2 -0.02 -0.06 0.01 -0.04 1.46 1.36 1oy5A1 LYS 219 HG3 -0.01 0.17 -0.05 -0.04 1.46 1.53 1oy5A1 LYS 219 HD2 0.02 -0.00 0.08 -0.04 1.69 1.74 1oy5A1 LYS 219 HD3 0.01 -0.12 0.03 -0.04 1.68 1.55 1oy5A1 LYS 219 HE2 -0.00 0.17 0.08 -0.04 2.99 3.20 1oy5A1 LYS 219 HE3 0.02 -0.10 0.02 -0.04 2.99 2.88 1oy5A1 LYS 220 H 0.00 0.45 0.10 -0.55 8.42 8.42 1oy5A1 LYS 220 HA 0.00 0.11 0.78 -0.75 4.32 4.45 1oy5A1 LYS 220 HB2 0.01 0.09 0.13 -0.04 1.87 2.05 1oy5A1 LYS 220 HB3 0.00 -0.07 0.19 -0.04 1.79 1.88 1oy5A1 LYS 220 HG2 0.01 0.02 -0.02 -0.04 1.46 1.43 1oy5A1 LYS 220 HG3 0.01 -0.05 0.03 -0.04 1.46 1.41 1oy5A1 LYS 220 HD2 0.01 -0.04 0.06 -0.04 1.69 1.68 1oy5A1 LYS 220 HD3 0.00 0.07 0.04 -0.04 1.68 1.75 1oy5A1 LYS 220 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1oy5A1 LYS 220 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 1oy5A1 ARG 221 H -0.01 0.12 -0.57 -0.55 8.46 7.46 1oy5A1 ARG 221 HA -0.00 0.09 0.76 -0.75 4.34 4.43 1oy5A1 ARG 221 HB2 -0.00 0.20 -0.06 -0.04 1.90 2.00 1oy5A1 ARG 221 HB3 -0.01 -0.00 0.05 -0.04 1.80 1.80 1oy5A1 ARG 221 HG2 -0.01 0.07 -0.03 -0.04 1.67 1.66 1oy5A1 ARG 221 HG3 -0.00 -0.00 -0.01 -0.04 1.67 1.61 1oy5A1 ARG 221 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1oy5A1 ARG 221 HD3 0.00 -0.06 -0.02 -0.04 3.22 3.09 1oy5A1 PRO 222 HA -0.02 0.13 0.46 -0.51 4.44 4.50 1oy5A1 PRO 222 HB2 -0.01 -0.11 -0.03 -0.04 2.28 2.09 1oy5A1 PRO 222 HB3 -0.02 0.02 0.04 -0.04 2.02 2.02 1oy5A1 PRO 222 HG2 -0.01 -0.02 -0.01 -0.04 2.03 1.95 1oy5A1 PRO 222 HG3 -0.01 0.12 0.03 -0.04 2.03 2.13 1oy5A1 PRO 222 HD2 -0.01 0.14 -0.47 -0.04 3.68 3.30 1oy5A1 PRO 222 HD3 -0.01 0.18 -0.55 -0.04 3.65 3.23 1oy5A1 ASP 223 H -0.01 0.02 -0.54 -0.55 8.40 7.32 1oy5A1 ASP 223 HA -0.02 0.23 0.83 -0.75 4.63 4.92 1oy5A1 ASP 223 HB2 -0.01 -0.11 0.06 -0.04 2.71 2.60 1oy5A1 ASP 223 HB3 -0.01 -0.04 0.03 -0.04 2.70 2.63 1oy5A1 LEU 224 H -0.01 0.06 0.01 -0.55 8.37 7.89 1oy5A1 LEU 224 HA -0.00 0.18 0.49 -0.75 4.35 4.26 1oy5A1 LEU 224 HB2 -0.00 -0.18 0.23 -0.04 1.64 1.65 1oy5A1 LEU 224 HB3 -0.01 0.26 0.10 -0.04 1.64 1.95 1oy5A1 LEU 224 HG -0.01 -0.09 -0.02 -0.04 1.64 1.49 1oy5A1 LEU 224 HD13 -0.01 0.01 0.00 -0.04 0.93 0.90 1oy5A1 LEU 224 HD23 -0.01 -0.08 -0.31 -0.04 0.89 0.44 1oy5A1 ILE 225 H -0.00 0.17 0.17 -0.55 8.25 8.03 1oy5A1 ILE 225 HA -0.00 0.20 0.89 -0.75 4.18 4.51 1oy5A1 ILE 225 HB -0.00 0.03 0.09 -0.04 1.89 1.96 1oy5A1 ILE 225 HG12 0.00 0.04 -0.01 -0.04 1.49 1.48 1oy5A1 ILE 225 HG13 -0.00 -0.03 -0.08 -0.04 1.21 1.06 1oy5A1 ILE 225 HG23 -0.00 0.00 -0.10 -0.04 0.93 0.79 1oy5A1 ILE 225 HD13 0.00 0.01 -0.00 -0.04 0.88 0.85 1oy5A1 PRO 226 HA -0.00 0.10 0.51 -0.51 4.44 4.54 1oy5A1 PRO 226 HB2 -0.01 -0.02 -0.01 -0.04 2.28 2.20 1oy5A1 PRO 226 HB3 -0.00 0.09 0.01 -0.04 2.02 2.08 1oy5A1 PRO 226 HG2 -0.01 0.09 0.04 -0.04 2.03 2.12 1oy5A1 PRO 226 HG3 -0.00 0.10 0.08 -0.04 2.03 2.16 1oy5A1 PRO 226 HD2 -0.00 -0.16 0.25 -0.04 3.68 3.72 1oy5A1 PRO 226 HD3 -0.00 0.19 0.13 -0.04 3.65 3.93 1oy5A1 LYS 227 H -0.00 0.01 -0.15 -0.55 8.42 7.73 1oy5A1 LYS 227 HA 0.00 0.28 1.02 -0.75 4.32 4.87 1oy5A1 LYS 227 HB2 0.00 0.08 0.03 -0.04 1.87 1.94 1oy5A1 LYS 227 HB3 -0.00 -0.03 -0.07 -0.04 1.79 1.65 1oy5A1 LYS 227 HG2 0.00 -0.05 -0.38 -0.04 1.46 0.99 1oy5A1 LYS 227 HG3 0.00 0.06 -0.07 -0.04 1.46 1.41 1oy5A1 LYS 227 HD2 -0.00 -0.08 -0.06 -0.04 1.69 1.51 1oy5A1 LYS 227 HD3 0.00 0.05 -0.09 -0.04 1.68 1.60 1oy5A1 LYS 227 HE2 -0.00 0.04 -0.05 -0.04 2.99 2.94 1oy5A1 LYS 227 HE3 -0.00 -0.05 -0.06 -0.04 2.99 2.83 1oy5A1 ASP 228 H -0.00 -0.04 -0.02 -0.55 8.40 7.79 1oy5A1 ASP 228 HA 0.00 0.03 0.37 -0.75 4.63 4.27 1oy5A1 ASP 228 HB2 0.00 0.17 0.17 -0.04 2.71 3.00 1oy5A1 ASP 228 HB3 0.00 0.05 0.09 -0.04 2.70 2.80 1oy5A1 LEU 229 H 0.00 0.26 -0.28 -0.55 8.37 7.80 1oy5A1 LEU 229 HA 0.00 0.10 0.48 -0.75 4.35 4.18 1oy5A1 LEU 229 HB2 0.00 0.03 0.02 -0.04 1.64 1.65 1oy5A1 LEU 229 HB3 0.00 0.03 0.02 -0.04 1.64 1.65 1oy5A1 LEU 229 HG 0.00 0.01 0.02 -0.04 1.64 1.63 1oy5A1 LEU 229 HD13 0.00 0.03 0.03 -0.04 0.93 0.95 1oy5A1 LEU 229 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 1oy5A1 THR 230 H 0.00 0.30 -0.21 -0.55 8.28 7.82 1oy5A1 THR 230 HA 0.00 0.17 0.69 -0.75 4.39 4.50 1oy5A1 THR 230 HB 0.00 0.06 0.08 -0.04 4.32 4.43 1oy5A1 THR 230 HG23 0.00 -0.00 0.12 -0.04 1.22 1.29 1oy5A1 GLU 231 H 0.00 0.05 -0.34 -0.55 8.60 7.77 1oy5A1 GLU 231 HA 0.00 0.17 0.80 -0.75 4.29 4.51 1oy5A1 GLU 231 HB2 0.01 -0.00 0.01 -0.04 2.09 2.06 1oy5A1 GLU 231 HB3 0.00 0.06 -0.19 -0.04 1.99 1.82 1oy5A1 GLU 231 HG2 0.00 -0.08 -0.29 -0.04 2.34 1.93 1oy5A1 GLU 231 HG3 0.00 -0.05 -0.18 -0.04 2.34 2.07 1oy5A1 LEU 232 H 0.00 0.51 0.24 -0.55 8.37 8.57 1oy5A1 LEU 232 HA 0.00 0.07 0.55 -0.75 4.35 4.22 1oy5A1 LEU 232 HB2 0.00 0.22 0.20 -0.04 1.64 2.02 1oy5A1 LEU 232 HB3 0.00 -0.01 0.11 -0.04 1.64 1.70 1oy5A1 LEU 232 HG 0.00 -0.15 0.20 -0.04 1.64 1.65 1oy5A1 LEU 232 HD13 0.00 -0.00 0.06 -0.04 0.93 0.94 1oy5A1 LEU 232 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 1oy5A1 GLU 233 H 0.00 0.06 -0.22 -0.55 8.60 7.90 1oy5A1 GLU 233 HA 0.00 0.20 0.66 -0.75 4.29 4.40 1oy5A1 GLU 233 HB2 0.00 0.15 0.04 -0.04 2.09 2.25 1oy5A1 GLU 233 HB3 0.00 -0.01 0.08 -0.04 1.99 2.02 1oy5A1 GLU 233 HG2 0.00 0.01 -0.05 -0.04 2.34 2.26 1oy5A1 GLU 233 HG3 0.00 -0.05 0.02 -0.04 2.34 2.27 1oy5A1 LYS 234 H 0.00 -0.02 -0.52 -0.55 8.42 7.33 1oy5A1 LYS 234 HA 0.00 0.05 0.40 -0.75 4.32 4.02 1oy5A1 LYS 234 HB2 0.00 0.07 0.03 -0.04 1.87 1.93 1oy5A1 LYS 234 HB3 0.00 -0.04 0.01 -0.04 1.79 1.72 1oy5A1 LYS 234 HG2 0.00 -0.25 -0.57 -0.04 1.46 0.60 1oy5A1 LYS 234 HG3 0.00 0.07 0.08 -0.04 1.46 1.58 1oy5A1 LYS 234 HD2 0.00 0.04 0.00 -0.04 1.69 1.69 1oy5A1 LYS 234 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1oy5A1 LYS 234 HE2 0.00 -0.12 -0.61 -0.04 2.99 2.22 1oy5A1 LYS 234 HE3 0.00 -0.03 -0.15 -0.04 2.99 2.77 1oy5A1 ASP 235 H 0.00 0.14 -0.37 -0.55 8.40 7.63 1oy5A1 ASP 235 HA 0.00 0.12 0.37 -0.75 4.63 4.37 1oy5A1 ASP 235 HB2 0.00 -0.02 0.03 -0.04 2.71 2.68 1oy5A1 ASP 235 HB3 0.00 0.01 0.02 -0.04 2.70 2.69