============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. PHE 5 1.000 -7.382 10.378 41.703 -99.200 -91.000 PHE 16 1.000 5.960 19.082 42.250 -99.200 -91.000 TRP 26 1.040 0.299 29.773 52.444 -99.200 -91.000 TRP6 26 1.020 2.136 28.704 53.477 -99.200 -91.000 TYR 48 0.840 19.872 19.117 54.192 -99.200 -91.000 TYR 54 0.840 6.538 26.837 55.696 -99.200 -91.000 HIS 69 0.900 17.422 19.833 78.089 -99.200 -91.000 TYR 72 0.840 14.351 25.304 65.774 -99.200 -91.000 PHE 77 1.000 2.745 18.835 66.421 -99.200 -91.000 TYR 87 0.840 0.119 12.094 58.716 -99.200 -91.000 HIS 96 0.900 24.450 19.922 66.281 -99.200 -91.000 PHE 101 1.000 14.099 11.294 66.059 -99.200 -91.000 TRP 102 1.040 15.970 9.199 70.870 -99.200 -91.000 TRP6 102 1.020 14.364 7.548 70.327 -99.200 -91.000 TRP 106 1.040 9.057 10.403 77.420 -99.200 -91.000 TRP6 106 1.020 9.609 8.125 77.665 -99.200 -91.000 PHE 108 1.000 4.738 16.949 70.893 -99.200 -91.000 TYR 130 0.840 16.364 7.756 64.592 -99.200 -91.000 TRP 131 1.040 19.270 2.469 64.220 -99.200 -91.000 TRP6 131 1.020 19.208 4.193 62.606 -99.200 -91.000 PHE 143 1.000 14.712 10.976 75.967 -99.200 -91.000 TRP 152 1.040 16.669 -6.685 56.711 -99.200 -91.000 TRP6 152 1.020 17.115 -4.920 55.206 -99.200 -91.000 PHE 166 1.000 12.720 11.742 79.955 -99.200 -91.000 TYR 174 0.840 6.733 -2.108 67.599 -99.200 -91.000 TYR 178 0.840 11.713 2.580 50.585 -99.200 -91.000 TRP 181 1.040 13.353 7.773 47.796 -99.200 -91.000 TRP6 181 1.020 11.088 7.581 48.449 -99.200 -91.000 HIS 192 0.900 9.255 -4.344 48.103 -99.200 -91.000 HIS 214 0.900 13.930 10.380 60.312 -99.200 -91.000 TYR 230 0.840 -5.244 13.849 54.326 -99.200 -91.000 PHE 244 1.000 -8.158 12.060 46.669 -99.200 -91.000 PHE 247 1.000 -3.186 21.747 42.612 -99.200 -91.000 TYR 267 0.840 1.528 15.987 42.003 -99.200 -91.000 PHE 269 1.000 7.188 6.068 44.640 -99.200 -91.000 TYR 271 0.840 -1.821 12.326 40.360 -99.200 -91.000 HIS 272 0.900 2.961 3.174 39.778 -99.200 -91.000 PHE 278 1.000 -7.784 6.290 45.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oc3A1 ASP 6 HA -0.04 -0.01 0.23 -0.75 4.63 4.06 2oc3A1 SER 7 H -0.08 0.23 0.10 -0.55 8.46 8.16 2oc3A1 SER 7 HA 0.01 0.03 0.30 -0.75 4.49 4.07 2oc3A1 SER 7 HB2 -0.10 0.15 0.04 -0.04 3.95 4.00 2oc3A1 SER 7 HB3 -0.02 0.03 -0.41 -0.04 3.93 3.50 2oc3A1 ALA 8 H -0.27 0.13 -0.33 -0.55 8.40 7.39 2oc3A1 ALA 8 HA -0.64 0.00 0.42 -0.75 4.34 3.37 2oc3A1 ALA 8 HB3 -0.58 0.03 0.08 -0.04 1.41 0.89 2oc3A1 SER 10 HA 0.06 -0.10 0.34 -0.75 4.49 4.03 2oc3A1 SER 10 HB2 0.04 -0.03 0.06 -0.04 3.95 3.98 2oc3A1 SER 10 HB3 0.08 0.06 0.10 -0.04 3.93 4.13 2oc3A1 PHE 11 H 0.27 0.74 -0.64 -0.55 8.34 8.15 2oc3A1 PHE 11 HA 0.16 0.01 0.51 -0.75 4.62 4.55 2oc3A1 PHE 11 HB2 0.31 0.07 0.09 -0.04 3.15 3.58 2oc3A1 PHE 11 HB3 0.31 0.15 0.17 -0.04 3.06 3.64 2oc3A1 PHE 11 HD2 0.36 0.16 -0.09 -0.04 7.28 7.66 2oc3A1 PHE 11 HE2 0.03 -0.11 -0.05 -0.04 7.38 7.20 2oc3A1 PHE 11 HZ -0.18 -0.12 -0.03 -0.04 7.32 6.96 2oc3A1 LEU 12 H 0.28 0.65 0.29 -0.55 8.37 9.04 2oc3A1 LEU 12 HA 0.03 -0.05 0.46 -0.75 4.35 4.04 2oc3A1 LEU 12 HB2 0.13 0.07 -0.01 -0.04 1.64 1.80 2oc3A1 LEU 12 HB3 0.10 -0.04 -0.05 -0.04 1.64 1.61 2oc3A1 LEU 12 HG 0.43 0.20 0.06 -0.04 1.64 2.30 2oc3A1 LEU 12 HD13 0.17 0.01 -0.14 -0.04 0.93 0.93 2oc3A1 LEU 12 HD23 0.25 -0.04 0.00 -0.04 0.89 1.06 2oc3A1 GLU 13 H 0.06 0.17 -0.22 -0.55 8.60 8.06 2oc3A1 GLU 13 HA 0.01 0.01 0.41 -0.75 4.29 3.96 2oc3A1 ARG 14 H -0.02 0.58 -0.19 -0.55 8.46 8.28 2oc3A1 ARG 14 HA -0.03 -0.02 0.47 -0.75 4.34 4.00 2oc3A1 ARG 14 HB2 -0.12 0.16 0.18 -0.04 1.90 2.08 2oc3A1 ARG 14 HB3 -0.06 -0.13 0.01 -0.04 1.80 1.58 2oc3A1 ARG 14 HG2 0.00 -0.08 0.04 -0.04 1.67 1.59 2oc3A1 ARG 14 HG3 0.03 0.24 0.07 -0.04 1.67 1.97 2oc3A1 ARG 14 HD2 0.02 -0.10 0.01 -0.04 3.22 3.12 2oc3A1 ARG 14 HD3 0.05 -0.04 0.01 -0.04 3.22 3.20 2oc3A1 LEU 15 H -0.20 0.45 -0.19 -0.55 8.37 7.88 2oc3A1 LEU 15 HA -0.12 0.01 0.47 -0.75 4.35 3.96 2oc3A1 ALA 24 HA 0.01 -0.05 0.23 -0.75 4.34 3.77 2oc3A1 ALA 24 HB3 -0.00 0.03 0.04 -0.04 1.41 1.43 2oc3A1 VAL 25 H -0.03 0.29 0.16 -0.55 8.24 8.11 2oc3A1 VAL 25 HA -0.01 0.10 0.52 -0.75 4.13 3.98 2oc3A1 VAL 25 HB -0.06 -0.01 -0.20 -0.04 2.12 1.81 2oc3A1 VAL 25 HG13 -0.05 0.02 -0.14 -0.04 0.97 0.76 2oc3A1 VAL 25 HG23 -0.03 0.04 -0.04 -0.04 0.95 0.88 2oc3A1 LEU 26 H -0.04 0.22 -0.01 -0.55 8.37 7.99 2oc3A1 LEU 26 HA 0.06 0.09 0.36 -0.75 4.35 4.10 2oc3A1 LEU 26 HB2 -0.03 0.04 0.08 -0.04 1.64 1.69 2oc3A1 LEU 26 HB3 0.08 -0.02 -0.02 -0.04 1.64 1.63 2oc3A1 LEU 26 HG -0.25 0.05 0.08 -0.04 1.64 1.48 2oc3A1 LEU 26 HD13 -0.27 0.01 0.01 -0.04 0.93 0.64 2oc3A1 LEU 26 HD23 -0.75 0.01 -0.06 -0.04 0.89 0.05 2oc3A1 ALA 27 H 0.04 0.15 -0.32 -0.55 8.40 7.72 2oc3A1 ALA 27 HA 0.11 -0.01 0.47 -0.75 4.34 4.16 2oc3A1 ALA 27 HB3 0.04 0.06 0.07 -0.04 1.41 1.54 2oc3A1 GLY 28 H 0.04 0.62 -0.14 -0.55 8.43 8.40 2oc3A1 GLY 28 HA2 0.03 0.02 0.46 -0.51 4.01 4.00 2oc3A1 GLY 28 HA3 0.02 0.14 0.32 -0.51 4.01 3.97 2oc3A1 GLU 29 H 0.08 0.57 -0.14 -0.55 8.60 8.56 2oc3A1 GLU 29 HA 0.10 0.04 0.43 -0.75 4.29 4.11 2oc3A1 GLU 29 HB2 0.13 0.20 0.11 -0.04 2.09 2.49 2oc3A1 GLU 29 HB3 0.31 0.03 0.07 -0.04 1.99 2.36 2oc3A1 GLU 29 HG2 0.57 -0.07 -0.08 -0.04 2.34 2.72 2oc3A1 GLU 29 HG3 0.17 0.01 0.04 -0.04 2.34 2.52 2oc3A1 PHE 30 H 0.13 0.66 -0.11 -0.55 8.34 8.46 2oc3A1 PHE 30 HA -0.48 0.01 0.51 -0.75 4.62 3.91 2oc3A1 PHE 30 HB2 -0.24 0.03 0.11 -0.04 3.15 3.02 2oc3A1 PHE 30 HB3 -0.07 0.07 0.10 -0.04 3.06 3.11 2oc3A1 PHE 30 HD2 -0.44 -0.00 -0.08 -0.04 7.28 6.72 2oc3A1 PHE 30 HE2 -0.05 0.11 -0.15 -0.04 7.38 7.25 2oc3A1 PHE 30 HZ -0.02 0.20 -0.55 -0.04 7.32 6.91 2oc3A1 SER 31 H 0.04 0.56 -0.20 -0.55 8.46 8.30 2oc3A1 SER 31 HA -0.13 -0.00 0.44 -0.75 4.49 4.05 2oc3A1 SER 31 HB2 0.02 0.02 0.13 -0.04 3.95 4.08 2oc3A1 SER 31 HB3 0.01 0.14 0.20 -0.04 3.93 4.23 2oc3A1 ASP 32 H 0.02 0.54 -0.22 -0.55 8.40 8.18 2oc3A1 ASP 32 HA 0.02 0.03 0.43 -0.75 4.63 4.36 2oc3A1 ASP 32 HB2 0.22 0.14 0.17 -0.04 2.71 3.20 2oc3A1 ASP 32 HB3 0.18 -0.05 -0.01 -0.04 2.70 2.77 2oc3A1 ILE 33 H -0.06 0.53 -0.07 -0.55 8.25 8.10 2oc3A1 ILE 33 HA -0.32 0.01 0.57 -0.75 4.18 3.69 2oc3A1 ILE 33 HB -0.61 0.00 0.14 -0.04 1.89 1.38 2oc3A1 ILE 33 HG12 -1.14 0.00 0.05 -0.04 1.49 0.36 2oc3A1 ILE 33 HG13 -0.30 0.19 0.10 -0.04 1.21 1.15 2oc3A1 ILE 33 HG23 -0.33 -0.02 -0.14 -0.04 0.93 0.39 2oc3A1 ILE 33 HD13 -0.36 -0.04 -0.04 -0.04 0.88 0.40 2oc3A1 GLN 34 H -0.42 0.60 -0.22 -0.55 8.47 7.88 2oc3A1 GLN 34 HA -0.23 0.02 0.35 -0.75 4.36 3.74 2oc3A1 GLN 34 HB2 -0.22 0.15 0.18 -0.04 2.15 2.22 2oc3A1 GLN 34 HB3 -0.16 0.00 0.05 -0.04 2.02 1.87 2oc3A1 GLN 34 HG2 -0.97 0.00 0.00 -0.04 2.40 1.39 2oc3A1 GLN 34 HG3 -0.57 -0.02 -0.02 -0.04 2.39 1.73 2oc3A1 GLN 34 HE21 0.07 0.00 0.03 -0.04 6.97 7.03 2oc3A1 GLN 34 HE22 -0.01 -0.05 -0.00 -0.04 7.69 7.59 2oc3A1 ALA 35 H -0.09 0.53 -0.10 -0.55 8.40 8.19 2oc3A1 ALA 35 HA -0.02 0.03 0.38 -0.75 4.34 3.98 2oc3A1 ALA 35 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 2oc3A1 CYS 36 H -0.01 0.66 -0.09 -0.55 8.50 8.51 2oc3A1 CYS 36 HA 0.05 0.07 0.46 -0.75 4.58 4.40 2oc3A1 CYS 36 HB2 -0.02 0.04 0.16 -0.04 2.97 3.11 2oc3A1 CYS 36 HB3 0.03 -0.02 -0.02 -0.04 2.97 2.93 2oc3A1 SER 37 H -0.05 0.65 -0.08 -0.55 8.46 8.43 2oc3A1 SER 37 HA 0.08 0.00 0.46 -0.75 4.49 4.28 2oc3A1 SER 37 HB2 -0.03 0.04 0.12 -0.04 3.95 4.05 2oc3A1 SER 37 HB3 0.06 0.02 0.00 -0.04 3.93 3.97 2oc3A1 ALA 38 H 0.02 0.64 -0.17 -0.55 8.40 8.34 2oc3A1 ALA 38 HA 0.06 0.04 0.44 -0.75 4.34 4.13 2oc3A1 ALA 38 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 2oc3A1 ALA 39 H 0.05 0.50 -0.13 -0.55 8.40 8.27 2oc3A1 ALA 39 HA 0.01 0.03 0.46 -0.75 4.34 4.09 2oc3A1 ALA 39 HB3 0.05 0.03 0.13 -0.04 1.41 1.57 2oc3A1 TRP 40 H 0.24 0.41 -0.27 -0.55 7.97 7.81 2oc3A1 TRP 40 HA -0.04 0.01 0.38 -0.75 4.62 4.21 2oc3A1 TRP 40 HB2 -0.04 -0.01 0.08 -0.04 3.23 3.21 2oc3A1 TRP 40 HB3 -0.06 0.04 0.18 -0.04 3.23 3.35 2oc3A1 TRP 40 HD1 -0.05 -0.02 0.02 -0.04 7.22 7.13 2oc3A1 TRP 40 HE1 -0.07 -0.02 0.02 -0.04 10.20 10.09 2oc3A1 TRP 40 HE3 -0.11 0.06 -0.06 -0.04 7.59 7.44 2oc3A1 TRP 40 HZ2 -0.17 0.11 0.07 -0.04 7.44 7.41 2oc3A1 TRP 40 HZ3 -0.49 -0.00 -0.03 -0.04 7.13 6.57 2oc3A1 TRP 40 HH2 -0.80 -0.02 -0.01 -0.04 7.19 6.32 2oc3A1 LYS 41 H 0.13 0.51 -0.09 -0.55 8.42 8.42 2oc3A1 LYS 41 HA -0.87 0.01 0.42 -0.75 4.32 3.13 2oc3A1 LYS 41 HB2 -0.02 0.11 0.14 -0.04 1.87 2.05 2oc3A1 LYS 41 HB3 -0.12 -0.04 -0.03 -0.04 1.79 1.56 2oc3A1 LYS 41 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 2oc3A1 LYS 41 HG3 0.31 0.12 0.06 -0.04 1.46 1.90 2oc3A1 LYS 41 HD2 0.25 -0.06 -0.03 -0.04 1.69 1.80 2oc3A1 LYS 41 HD3 0.12 -0.05 -0.04 -0.04 1.68 1.66 2oc3A1 LYS 41 HE2 0.04 0.04 -0.03 -0.04 2.99 3.00 2oc3A1 LYS 41 HE3 0.14 -0.00 -0.03 -0.04 2.99 3.05 2oc3A1 ALA 42 H -0.11 0.31 -0.41 -0.55 8.40 7.65 2oc3A1 ALA 42 HA -0.12 0.04 0.49 -0.75 4.34 3.99 2oc3A1 ALA 42 HB3 -0.05 -0.01 0.09 -0.04 1.41 1.39 2oc3A1 ASP 43 H -0.17 0.35 -0.00 -0.55 8.40 8.03 2oc3A1 ASP 43 HA -0.11 0.20 0.98 -0.75 4.63 4.95 2oc3A1 ASP 43 HB2 -0.04 0.05 0.05 -0.04 2.71 2.73 2oc3A1 ASP 43 HB3 -0.04 -0.07 0.07 -0.04 2.70 2.62 2oc3A1 GLY 44 H -0.45 0.52 0.05 -0.55 8.43 8.00 2oc3A1 GLY 44 HA2 -0.13 0.05 0.61 -0.51 4.01 4.02 2oc3A1 GLY 44 HA3 -0.61 0.00 0.33 -0.51 4.01 3.22 2oc3A1 VAL 45 H -0.05 0.10 0.11 -0.55 8.24 7.86 2oc3A1 VAL 45 HA -0.13 0.09 0.60 -0.75 4.13 3.93 2oc3A1 VAL 45 HB 0.06 0.00 0.23 -0.04 2.12 2.38 2oc3A1 VAL 45 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.88 2oc3A1 VAL 45 HG23 0.00 0.00 0.04 -0.04 0.95 0.96 2oc3A1 CYS 46 H -0.26 0.36 0.09 -0.55 8.50 8.14 2oc3A1 CYS 46 HA -0.32 -0.00 0.80 -0.75 4.58 4.30 2oc3A1 CYS 46 HB2 -1.74 0.03 -0.37 -0.04 2.97 0.85 2oc3A1 CYS 46 HB3 -0.80 0.26 0.03 -0.04 2.97 2.42 2oc3A1 SER 47 H -0.03 0.12 0.25 -0.55 8.46 8.26 2oc3A1 SER 47 HA -0.03 0.25 0.52 -0.75 4.49 4.47 2oc3A1 SER 47 HB2 0.00 -0.11 0.18 -0.04 3.95 3.99 2oc3A1 SER 47 HB3 -0.04 0.21 0.01 -0.04 3.93 4.06 2oc3A1 THR 48 H 0.04 0.23 0.08 -0.55 8.28 8.08 2oc3A1 THR 48 HA 0.12 0.25 0.76 -0.75 4.39 4.76 2oc3A1 THR 48 HB 0.07 -0.01 0.04 -0.04 4.32 4.39 2oc3A1 THR 48 HG23 0.17 0.04 -0.36 -0.04 1.22 1.04 2oc3A1 VAL 49 H 0.05 0.13 -0.03 -0.55 8.24 7.85 2oc3A1 VAL 49 HA 0.01 0.12 0.29 -0.75 4.13 3.80 2oc3A1 VAL 49 HB 0.04 -0.02 0.12 -0.04 2.12 2.22 2oc3A1 VAL 49 HG13 0.01 0.02 -0.10 -0.04 0.97 0.87 2oc3A1 VAL 49 HG23 0.01 0.01 0.05 -0.04 0.95 0.98 2oc3A1 ALA 50 H 0.07 0.11 -0.08 -0.55 8.40 7.95 2oc3A1 ALA 50 HA 0.01 0.07 0.21 -0.75 4.34 3.88 2oc3A1 ALA 50 HB3 0.16 0.03 0.01 -0.04 1.41 1.57 2oc3A1 GLY 51 H 0.10 0.10 -0.25 -0.55 8.43 7.84 2oc3A1 GLY 51 HA2 -0.40 0.08 0.40 -0.51 4.01 3.59 2oc3A1 GLY 51 HA3 0.08 0.06 0.24 -0.51 4.01 3.88 2oc3A1 SER 52 H -0.03 0.26 -0.54 -0.55 8.46 7.60 2oc3A1 SER 52 HA -0.04 0.00 0.69 -0.75 4.49 4.39 2oc3A1 SER 52 HB2 -0.01 0.00 0.03 -0.04 3.95 3.93 2oc3A1 SER 52 HB3 -0.01 0.00 0.08 -0.04 3.93 3.96 2oc3A1 ARG 53 H -0.10 0.36 -0.20 -0.55 8.46 7.96 2oc3A1 ARG 53 HA -0.04 0.10 0.53 -0.75 4.34 4.17 2oc3A1 ARG 53 HB2 -0.13 0.10 0.14 -0.04 1.90 1.97 2oc3A1 ARG 53 HB3 -0.06 -0.12 0.07 -0.04 1.80 1.65 2oc3A1 PRO 54 HA -0.04 0.11 0.40 -0.51 4.44 4.41 2oc3A1 PRO 54 HB2 -0.02 0.03 0.00 -0.04 2.28 2.25 2oc3A1 PRO 54 HB3 -0.02 0.05 0.13 -0.04 2.02 2.14 2oc3A1 PRO 54 HG2 -0.02 0.02 0.12 -0.04 2.03 2.11 2oc3A1 PRO 54 HG3 -0.02 0.07 0.12 -0.04 2.03 2.16 2oc3A1 PRO 54 HD2 -0.03 0.06 0.26 -0.04 3.68 3.93 2oc3A1 PRO 54 HD3 -0.03 0.22 0.25 -0.04 3.65 4.05 2oc3A1 GLU 55 H -0.04 0.11 -0.24 -0.55 8.60 7.87 2oc3A1 GLU 55 HA -0.03 0.10 0.40 -0.75 4.29 4.01 2oc3A1 GLU 55 HB2 -0.01 0.04 0.09 -0.04 2.09 2.16 2oc3A1 GLU 55 HB3 -0.02 -0.01 0.07 -0.04 1.99 1.99 2oc3A1 GLU 55 HG2 -0.06 0.06 -0.24 -0.04 2.34 2.06 2oc3A1 GLU 55 HG3 -0.01 0.01 -0.06 -0.04 2.34 2.25 2oc3A1 ASN 56 H -0.12 0.43 -0.45 -0.55 8.53 7.85 2oc3A1 ASN 56 HA -0.11 0.18 0.95 -0.75 4.76 5.02 2oc3A1 ASN 56 HB2 -0.43 0.17 -0.02 -0.04 2.88 2.56 2oc3A1 ASN 56 HB3 -1.07 -0.04 0.01 -0.04 2.79 1.65 2oc3A1 ASN 56 HD21 -0.11 -0.10 -0.05 -0.04 7.03 6.73 2oc3A1 ASN 56 HD22 -0.37 0.53 0.07 -0.04 7.74 7.93 2oc3A1 VAL 57 H -0.08 0.31 -0.14 -0.55 8.24 7.78 2oc3A1 VAL 57 HA -0.05 0.19 0.31 -0.75 4.13 3.83 2oc3A1 VAL 57 HB -0.03 0.03 0.11 -0.04 2.12 2.19 2oc3A1 VAL 57 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 2oc3A1 VAL 57 HG23 -0.04 0.06 -0.08 -0.04 0.95 0.85 2oc3A1 ARG 58 H -0.00 0.14 -0.31 -0.55 8.46 7.74 2oc3A1 ARG 58 HA 0.04 0.10 0.33 -0.75 4.34 4.05 2oc3A1 LYS 59 H 0.07 0.42 -0.60 -0.55 8.42 7.75 2oc3A1 LYS 59 HA 0.11 0.04 0.65 -0.75 4.32 4.36 2oc3A1 LYS 59 HB2 0.25 0.16 0.03 -0.04 1.87 2.27 2oc3A1 LYS 59 HB3 0.19 -0.10 0.12 -0.04 1.79 1.95 2oc3A1 LYS 59 HG2 0.17 -0.03 -0.04 -0.04 1.46 1.52 2oc3A1 LYS 59 HG3 0.11 -0.04 -0.06 -0.04 1.46 1.43 2oc3A1 LYS 59 HD2 0.21 -0.03 0.03 -0.04 1.69 1.86 2oc3A1 LYS 59 HD3 0.24 0.03 0.02 -0.04 1.68 1.93 2oc3A1 LYS 59 HE2 0.12 -0.04 0.04 -0.04 2.99 3.07 2oc3A1 LYS 59 HE3 0.07 0.24 0.11 -0.04 2.99 3.36 2oc3A1 ASN 60 H 0.07 0.45 -0.29 -0.55 8.53 8.22 2oc3A1 ASN 60 HA 0.05 0.03 0.86 -0.75 4.76 4.95 2oc3A1 ASN 60 HB2 0.04 0.10 0.08 -0.04 2.88 3.06 2oc3A1 ASN 60 HB3 0.06 0.07 0.03 -0.04 2.79 2.91 2oc3A1 ASN 60 HD21 -0.00 0.16 0.05 -0.04 7.03 7.19 2oc3A1 ASN 60 HD22 0.02 -0.03 0.07 -0.04 7.74 7.76 2oc3A1 ARG 61 H -0.06 0.16 0.14 -0.55 8.46 8.15 2oc3A1 ARG 61 HA -0.20 0.08 0.40 -0.75 4.34 3.86 2oc3A1 ARG 61 HB2 -0.19 0.08 0.09 -0.04 1.90 1.84 2oc3A1 ARG 61 HB3 -0.26 -0.05 0.12 -0.04 1.80 1.57 2oc3A1 ARG 61 HG2 -1.48 -0.09 -0.18 -0.04 1.67 -0.12 2oc3A1 ARG 61 HG3 -0.41 -0.02 0.02 -0.04 1.67 1.21 2oc3A1 ARG 61 HD2 -0.09 0.07 -0.03 -0.04 3.22 3.13 2oc3A1 ARG 61 HD3 -0.18 -0.07 -0.02 -0.04 3.22 2.91 2oc3A1 TYR 62 H 0.02 0.20 -0.05 -0.55 8.29 7.91 2oc3A1 TYR 62 HA 0.01 0.17 0.83 -0.75 4.56 4.82 2oc3A1 TYR 62 HB2 -0.00 0.01 0.06 -0.04 3.06 3.09 2oc3A1 TYR 62 HB3 0.00 -0.09 -0.01 -0.04 2.98 2.84 2oc3A1 TYR 62 HD2 -0.01 0.02 0.01 -0.04 7.15 7.13 2oc3A1 TYR 62 HE2 -0.01 -0.03 -0.19 -0.04 6.85 6.58 2oc3A1 LYS 63 H 0.11 0.17 0.10 -0.55 8.42 8.24 2oc3A1 LYS 63 HA 0.05 0.19 0.29 -0.75 4.32 4.10 2oc3A1 LYS 63 HB2 0.05 -0.05 0.06 -0.04 1.87 1.89 2oc3A1 LYS 63 HB3 0.03 0.03 0.03 -0.04 1.79 1.84 2oc3A1 LYS 63 HG2 0.03 0.09 -0.00 -0.04 1.46 1.53 2oc3A1 LYS 63 HG3 0.04 -0.01 0.05 -0.04 1.46 1.49 2oc3A1 ASP 64 H 0.09 -0.00 -0.32 -0.55 8.40 7.62 2oc3A1 ASP 64 HA 0.04 0.25 0.73 -0.75 4.63 4.90 2oc3A1 ASP 64 HB2 0.02 0.02 0.12 -0.04 2.71 2.83 2oc3A1 ASP 64 HB3 0.03 -0.00 -0.01 -0.04 2.70 2.68 2oc3A1 VAL 65 H 0.09 0.42 -0.49 -0.55 8.24 7.71 2oc3A1 VAL 65 HA -0.00 0.16 0.83 -0.75 4.13 4.37 2oc3A1 VAL 65 HB 0.12 -0.04 0.13 -0.04 2.12 2.29 2oc3A1 VAL 65 HG13 -0.01 0.03 -0.18 -0.04 0.97 0.77 2oc3A1 VAL 65 HG23 -0.03 -0.05 -0.21 -0.04 0.95 0.62 2oc3A1 LEU 66 H -0.01 0.21 -0.04 -0.55 8.37 7.98 2oc3A1 LEU 66 HA 0.06 0.22 0.84 -0.75 4.35 4.71 2oc3A1 LEU 66 HB2 0.04 -0.05 -0.05 -0.04 1.64 1.54 2oc3A1 LEU 66 HB3 0.07 -0.01 -0.06 -0.04 1.64 1.59 2oc3A1 LEU 66 HG 0.04 -0.03 -0.38 -0.04 1.64 1.23 2oc3A1 LEU 66 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.80 2oc3A1 LEU 66 HD23 0.05 0.05 -0.13 -0.04 0.89 0.82 2oc3A1 PRO 67 HA -0.16 0.07 0.33 -0.51 4.44 4.18 2oc3A1 PRO 67 HB2 -0.01 0.16 -0.01 -0.04 2.28 2.38 2oc3A1 PRO 67 HB3 -0.08 -0.03 0.07 -0.04 2.02 1.94 2oc3A1 PRO 67 HG2 0.17 -0.10 0.06 -0.04 2.03 2.12 2oc3A1 PRO 67 HG3 -0.02 0.13 0.15 -0.04 2.03 2.25 2oc3A1 PRO 67 HD2 0.18 0.03 0.19 -0.04 3.68 4.04 2oc3A1 PRO 67 HD3 0.09 0.15 0.18 -0.04 3.65 4.04 2oc3A1 TYR 68 H -0.15 0.17 0.16 -0.55 8.29 7.92 2oc3A1 TYR 68 HA 0.07 0.22 0.63 -0.75 4.56 4.73 2oc3A1 TYR 68 HB2 0.13 0.07 0.13 -0.04 3.06 3.35 2oc3A1 TYR 68 HB3 0.16 -0.11 0.14 -0.04 2.98 3.13 2oc3A1 TYR 68 HD2 0.13 0.06 -0.27 -0.04 7.15 7.04 2oc3A1 TYR 68 HE2 0.14 0.12 -0.19 -0.04 6.85 6.88 2oc3A1 ASP 69 H 0.18 0.59 0.37 -0.55 8.40 8.99 2oc3A1 ASP 69 HA 0.12 0.07 0.45 -0.75 4.63 4.52 2oc3A1 ASP 69 HB2 0.08 -0.01 0.06 -0.04 2.71 2.81 2oc3A1 ASP 69 HB3 0.08 0.07 0.00 -0.04 2.70 2.81 2oc3A1 GLN 70 H 0.17 0.05 -0.23 -0.55 8.47 7.92 2oc3A1 GLN 70 HA 0.10 0.05 0.33 -0.75 4.36 4.08 2oc3A1 GLN 70 HB2 0.18 0.05 0.08 -0.04 2.15 2.42 2oc3A1 GLN 70 HB3 0.12 0.05 0.06 -0.04 2.02 2.22 2oc3A1 GLN 70 HG2 0.10 0.24 0.01 -0.04 2.40 2.70 2oc3A1 GLN 70 HG3 0.07 -0.03 -0.00 -0.04 2.39 2.39 2oc3A1 GLN 70 HE21 -0.00 -0.11 -0.10 -0.04 6.97 6.72 2oc3A1 GLN 70 HE22 0.02 0.08 -0.13 -0.04 7.69 7.61 2oc3A1 THR 71 H 0.17 0.17 -0.32 -0.55 8.28 7.76 2oc3A1 THR 71 HA 0.14 0.17 0.86 -0.75 4.39 4.81 2oc3A1 THR 71 HB 0.15 0.09 0.30 -0.04 4.32 4.81 2oc3A1 THR 71 HG23 0.12 -0.04 -0.04 -0.04 1.22 1.23 2oc3A1 ARG 72 H 0.12 0.17 -0.08 -0.55 8.46 8.12 2oc3A1 ARG 72 HA -0.01 0.12 0.60 -0.75 4.34 4.30 2oc3A1 ARG 72 HB2 -0.02 0.07 0.15 -0.04 1.90 2.06 2oc3A1 ARG 72 HB3 0.07 0.06 0.04 -0.04 1.80 1.93 2oc3A1 ARG 72 HG2 0.10 0.13 0.08 -0.04 1.67 1.94 2oc3A1 ARG 72 HG3 0.07 0.02 -0.38 -0.04 1.67 1.34 2oc3A1 ARG 72 HD2 0.13 0.04 -0.05 -0.04 3.22 3.29 2oc3A1 ARG 72 HD3 0.13 -0.14 -0.02 -0.04 3.22 3.15 2oc3A1 VAL 73 H -0.17 0.47 0.24 -0.55 8.24 8.22 2oc3A1 VAL 73 HA -0.07 0.06 0.55 -0.75 4.13 3.92 2oc3A1 VAL 73 HB -0.27 -0.02 0.05 -0.04 2.12 1.83 2oc3A1 VAL 73 HG13 -0.18 -0.01 -0.28 -0.04 0.97 0.46 2oc3A1 VAL 73 HG23 -0.98 -0.01 -0.25 -0.04 0.95 -0.33 2oc3A1 ILE 74 H 0.22 0.19 0.14 -0.55 8.25 8.25 2oc3A1 ILE 74 HA 0.09 0.21 0.83 -0.75 4.18 4.56 2oc3A1 ILE 74 HB 0.17 -0.04 0.15 -0.04 1.89 2.12 2oc3A1 ILE 74 HG12 0.13 0.16 -0.12 -0.04 1.49 1.62 2oc3A1 ILE 74 HG13 0.11 -0.03 -0.00 -0.04 1.21 1.25 2oc3A1 ILE 74 HG23 0.10 -0.01 -0.09 -0.04 0.93 0.90 2oc3A1 ILE 74 HD13 0.10 -0.00 -0.10 -0.04 0.88 0.84 2oc3A1 LEU 75 H 0.09 0.67 0.23 -0.55 8.37 8.81 2oc3A1 LEU 75 HA 0.13 0.04 0.61 -0.75 4.35 4.37 2oc3A1 LEU 75 HB2 0.07 0.08 -0.04 -0.04 1.64 1.71 2oc3A1 LEU 75 HB3 0.05 -0.06 -0.09 -0.04 1.64 1.50 2oc3A1 LEU 75 HG 0.03 0.09 -0.23 -0.04 1.64 1.49 2oc3A1 LEU 75 HD13 0.00 0.00 -0.22 -0.04 0.93 0.68 2oc3A1 LEU 75 HD23 0.14 -0.01 -0.23 -0.04 0.89 0.75 2oc3A1 SER 76 H 0.02 0.02 0.18 -0.55 8.46 8.13 2oc3A1 SER 76 HA 0.06 0.23 0.78 -0.75 4.49 4.81 2oc3A1 SER 76 HB2 0.04 -0.06 0.08 -0.04 3.95 3.98 2oc3A1 SER 76 HB3 0.06 0.09 -0.12 -0.04 3.93 3.91 2oc3A1 LEU 77 H -0.01 0.03 0.10 -0.55 8.37 7.95 2oc3A1 LEU 77 HA 0.04 0.02 0.46 -0.75 4.35 4.11 2oc3A1 LEU 77 HB2 -0.01 0.06 0.14 -0.04 1.64 1.79 2oc3A1 LEU 77 HB3 -0.02 0.01 0.11 -0.04 1.64 1.71 2oc3A1 LEU 77 HG -0.03 -0.03 -0.13 -0.04 1.64 1.41 2oc3A1 LEU 77 HD13 0.17 0.00 0.02 -0.04 0.93 1.08 2oc3A1 LEU 77 HD23 -0.25 0.00 -0.02 -0.04 0.89 0.59 2oc3A1 LEU 78 H 0.06 0.13 0.22 -0.55 8.37 8.23 2oc3A1 LEU 78 HA 0.06 -0.02 0.33 -0.75 4.35 3.96 2oc3A1 LEU 78 HB2 -0.23 0.31 0.03 -0.04 1.64 1.71 2oc3A1 LEU 78 HB3 -0.08 -0.06 0.15 -0.04 1.64 1.61 2oc3A1 LEU 78 HG 0.01 -0.04 -0.26 -0.04 1.64 1.32 2oc3A1 LEU 78 HD13 -0.20 0.01 -0.07 -0.04 0.93 0.63 2oc3A1 LEU 78 HD23 0.09 0.00 0.02 -0.04 0.89 0.96 2oc3A1 GLN 79 H 0.07 0.53 -0.21 -0.55 8.47 8.31 2oc3A1 GLN 79 HA 0.11 0.28 0.34 -0.75 4.36 4.33 2oc3A1 GLN 79 HB2 0.07 -0.01 0.01 -0.04 2.15 2.17 2oc3A1 GLN 79 HB3 0.07 0.10 0.04 -0.04 2.02 2.19 2oc3A1 GLU 80 H 0.06 0.08 -0.14 -0.55 8.60 8.05 2oc3A1 GLU 80 HA 0.04 0.11 0.39 -0.75 4.29 4.08 2oc3A1 GLU 80 HB2 0.03 0.04 0.08 -0.04 2.09 2.20 2oc3A1 GLU 80 HB3 0.04 0.00 0.08 -0.04 1.99 2.07 2oc3A1 GLU 81 H 0.11 0.20 -0.56 -0.55 8.60 7.81 2oc3A1 GLU 81 HA 0.06 0.16 0.75 -0.75 4.29 4.51 2oc3A1 GLU 81 HB2 0.25 0.06 0.06 -0.04 2.09 2.43 2oc3A1 GLU 81 HB3 0.12 -0.00 0.15 -0.04 1.99 2.21 2oc3A1 GLY 82 H 0.09 0.47 -0.35 -0.55 8.43 8.10 2oc3A1 GLY 82 HA2 0.03 0.04 0.24 -0.51 4.01 3.82 2oc3A1 GLY 82 HA3 -0.01 0.05 0.42 -0.51 4.01 3.96 2oc3A1 HIS 83 H 0.26 0.28 -0.09 -0.55 8.41 8.32 2oc3A1 HIS 83 HA 0.05 0.02 0.64 -0.75 4.63 4.59 2oc3A1 HIS 83 HB2 0.06 0.07 -0.17 -0.04 3.26 3.18 2oc3A1 HIS 83 HB3 0.07 0.03 -0.08 -0.04 3.20 3.17 2oc3A1 HIS 83 HD2 0.08 -0.02 -0.05 -0.04 6.97 6.94 2oc3A1 HIS 83 HE1 0.05 -0.03 -0.03 -0.04 7.75 7.69 2oc3A1 SER 84 H 0.11 0.07 0.15 -0.55 8.46 8.24 2oc3A1 SER 84 HA 0.09 0.06 0.36 -0.75 4.49 4.24 2oc3A1 SER 84 HB2 0.08 0.05 0.12 -0.04 3.95 4.16 2oc3A1 SER 84 HB3 0.12 0.03 0.14 -0.04 3.93 4.18 2oc3A1 ASP 85 H 0.11 0.09 0.15 -0.55 8.40 8.19 2oc3A1 ASP 85 HA 0.10 0.29 0.71 -0.75 4.63 4.97 2oc3A1 ASP 85 HB2 0.10 -0.00 0.22 -0.04 2.71 2.98 2oc3A1 ASP 85 HB3 0.09 0.03 0.14 -0.04 2.70 2.92 2oc3A1 TYR 86 H 0.20 0.02 -0.42 -0.55 8.29 7.54 2oc3A1 TYR 86 HA 0.03 0.17 0.31 -0.75 4.56 4.33 2oc3A1 TYR 86 HB2 0.03 -0.06 -0.05 -0.04 3.06 2.95 2oc3A1 TYR 86 HB3 0.03 -0.02 0.02 -0.04 2.98 2.97 2oc3A1 TYR 86 HD2 0.02 -0.04 -0.22 -0.04 7.15 6.87 2oc3A1 TYR 86 HE2 0.01 -0.03 -0.19 -0.04 6.85 6.59 2oc3A1 ILE 87 H -0.57 0.40 0.28 -0.55 8.25 7.81 2oc3A1 ILE 87 HA -0.33 0.08 0.36 -0.75 4.18 3.54 2oc3A1 ILE 87 HB -0.13 0.06 -0.08 -0.04 1.89 1.70 2oc3A1 ILE 87 HG12 -0.18 0.05 -0.25 -0.04 1.49 1.06 2oc3A1 ILE 87 HG13 -0.13 -0.05 0.06 -0.04 1.21 1.05 2oc3A1 ILE 87 HG23 -0.20 0.03 -0.14 -0.04 0.93 0.57 2oc3A1 ILE 87 HD13 -0.11 -0.02 -0.24 -0.04 0.88 0.47 2oc3A1 ASN 88 H -0.23 0.20 0.07 -0.55 8.53 8.02 2oc3A1 ASN 88 HA -0.24 0.10 0.80 -0.75 4.76 4.67 2oc3A1 ASN 88 HB2 0.04 0.08 0.16 -0.04 2.88 3.12 2oc3A1 ASN 88 HB3 -0.05 -0.06 0.29 -0.04 2.79 2.92 2oc3A1 ASN 88 HD21 0.05 0.36 0.08 -0.04 7.03 7.47 2oc3A1 ASN 88 HD22 0.10 -0.05 0.15 -0.04 7.74 7.90 2oc3A1 GLY 89 H -0.22 0.48 0.30 -0.55 8.43 8.44 2oc3A1 GLY 89 HA2 -0.14 0.20 0.67 -0.51 4.01 4.23 2oc3A1 GLY 89 HA3 -0.21 -0.02 0.30 -0.51 4.01 3.57 2oc3A1 ASN 90 H -0.17 0.68 0.38 -0.55 8.53 8.88 2oc3A1 ASN 90 HA -0.13 0.15 0.99 -0.75 4.76 5.02 2oc3A1 ASN 90 HB2 -0.05 -0.12 0.09 -0.04 2.88 2.75 2oc3A1 ASN 90 HB3 0.03 0.30 0.08 -0.04 2.79 3.15 2oc3A1 ASN 90 HD21 0.06 -0.12 0.04 -0.04 7.03 6.96 2oc3A1 ASN 90 HD22 0.09 0.00 -0.28 -0.04 7.74 7.51 2oc3A1 PHE 91 H 0.04 0.60 0.28 -0.55 8.34 8.71 2oc3A1 PHE 91 HA -0.06 0.21 0.94 -0.75 4.62 4.96 2oc3A1 PHE 91 HB2 -0.04 0.06 0.14 -0.04 3.15 3.27 2oc3A1 PHE 91 HB3 -0.05 -0.06 -0.04 -0.04 3.06 2.88 2oc3A1 PHE 91 HD2 -0.13 0.14 -0.07 -0.04 7.28 7.18 2oc3A1 PHE 91 HE2 -0.36 -0.00 -0.02 -0.04 7.38 6.96 2oc3A1 PHE 91 HZ -1.56 0.00 -0.03 -0.04 7.32 5.69 2oc3A1 ILE 92 H 0.22 0.66 0.31 -0.55 8.25 8.88 2oc3A1 ILE 92 HA 0.11 0.14 0.81 -0.75 4.18 4.48 2oc3A1 ILE 92 HB 0.26 -0.07 0.02 -0.04 1.89 2.06 2oc3A1 ILE 92 HG12 0.03 0.07 -0.17 -0.04 1.49 1.37 2oc3A1 ILE 92 HG13 0.05 0.04 -0.47 -0.04 1.21 0.78 2oc3A1 ILE 92 HG23 0.07 0.03 -0.07 -0.04 0.93 0.93 2oc3A1 ILE 92 HD13 -0.06 -0.03 -0.11 -0.04 0.88 0.65 2oc3A1 ARG 93 H 0.10 0.15 0.10 -0.55 8.46 8.25 2oc3A1 ARG 93 HA 0.07 0.21 0.69 -0.75 4.34 4.55 2oc3A1 ARG 93 HB2 0.08 -0.06 0.08 -0.04 1.90 1.96 2oc3A1 ARG 93 HB3 0.08 0.00 -0.03 -0.04 1.80 1.82 2oc3A1 ARG 93 HG2 0.02 0.00 -0.12 -0.04 1.67 1.53 2oc3A1 ARG 93 HG3 0.04 0.00 -0.01 -0.04 1.67 1.67 2oc3A1 ARG 93 HD2 0.03 0.01 0.01 -0.04 3.22 3.23 2oc3A1 ARG 93 HD3 0.01 0.00 0.00 -0.04 3.22 3.20 2oc3A1 GLY 94 H 0.04 0.55 0.23 -0.55 8.43 8.71 2oc3A1 GLY 94 HA2 0.43 0.20 0.74 -0.51 4.01 4.87 2oc3A1 GLY 94 HA3 -0.01 0.01 0.37 -0.51 4.01 3.87 2oc3A1 VAL 95 H -0.16 0.19 0.14 -0.55 8.24 7.86 2oc3A1 VAL 95 HA -0.28 0.11 0.21 -0.75 4.13 3.42 2oc3A1 VAL 95 HB -0.25 0.07 0.04 -0.04 2.12 1.94 2oc3A1 VAL 95 HG13 -0.81 -0.02 0.06 -0.04 0.97 0.16 2oc3A1 VAL 95 HG23 -0.15 0.01 -0.08 -0.04 0.95 0.70 2oc3A1 ASP 96 H -0.06 -0.00 -0.30 -0.55 8.40 7.48 2oc3A1 ASP 96 HA -0.03 0.25 0.74 -0.75 4.63 4.84 2oc3A1 ASP 96 HB2 -0.03 0.05 0.13 -0.04 2.71 2.82 2oc3A1 ASP 96 HB3 -0.05 0.03 0.00 -0.04 2.70 2.64 2oc3A1 GLY 97 H 0.02 0.51 -0.37 -0.55 8.43 8.04 2oc3A1 GLY 97 HA2 0.04 0.05 0.28 -0.51 4.01 3.87 2oc3A1 GLY 97 HA3 0.01 0.10 0.52 -0.51 4.01 4.13 2oc3A1 SER 98 H -0.03 -0.08 -0.46 -0.55 8.46 7.35 2oc3A1 SER 98 HA -0.05 0.15 0.47 -0.75 4.49 4.30 2oc3A1 SER 98 HB2 -0.06 0.08 0.03 -0.04 3.95 3.96 2oc3A1 SER 98 HB3 -0.05 0.04 -0.03 -0.04 3.93 3.85 2oc3A1 LEU 99 H -0.11 0.19 0.09 -0.55 8.37 7.99 2oc3A1 LEU 99 HA -0.04 0.07 0.61 -0.75 4.35 4.25 2oc3A1 LEU 99 HB2 -0.26 0.05 0.21 -0.04 1.64 1.60 2oc3A1 LEU 99 HB3 -0.28 0.03 0.06 -0.04 1.64 1.42 2oc3A1 LEU 99 HG -0.21 -0.04 0.05 -0.04 1.64 1.39 2oc3A1 LEU 99 HD13 -0.85 0.01 0.02 -0.04 0.93 0.07 2oc3A1 LEU 99 HD23 -0.14 0.01 -0.12 -0.04 0.89 0.60 2oc3A1 ALA 100 H -0.07 0.29 0.33 -0.55 8.40 8.40 2oc3A1 ALA 100 HA -0.22 0.24 0.27 -0.75 4.34 3.88 2oc3A1 ALA 100 HB3 -0.45 -0.03 -0.00 -0.04 1.41 0.89 2oc3A1 TYR 101 H 0.03 0.45 0.18 -0.55 8.29 8.40 2oc3A1 TYR 101 HA 0.02 0.29 0.99 -0.75 4.56 5.11 2oc3A1 TYR 101 HB2 0.02 -0.09 -0.05 -0.04 3.06 2.90 2oc3A1 TYR 101 HB3 -0.00 0.01 -0.08 -0.04 2.98 2.88 2oc3A1 TYR 101 HD2 0.04 0.05 -0.16 -0.04 7.15 7.04 2oc3A1 TYR 101 HE2 0.13 0.02 -0.10 -0.04 6.85 6.85 2oc3A1 ILE 102 H 0.05 0.80 0.31 -0.55 8.25 8.86 2oc3A1 ILE 102 HA -0.19 0.23 0.92 -0.75 4.18 4.38 2oc3A1 ILE 102 HB -0.16 -0.04 0.10 -0.04 1.89 1.75 2oc3A1 ILE 102 HG12 -0.89 0.01 -0.09 -0.04 1.49 0.48 2oc3A1 ILE 102 HG13 -0.10 -0.00 -0.33 -0.04 1.21 0.74 2oc3A1 ILE 102 HG23 -0.36 -0.02 -0.28 -0.04 0.93 0.23 2oc3A1 ILE 102 HD13 -0.36 0.00 -0.13 -0.04 0.88 0.35 2oc3A1 ALA 103 H -0.10 0.73 0.24 -0.55 8.40 8.73 2oc3A1 ALA 103 HA -0.03 0.24 0.89 -0.75 4.34 4.68 2oc3A1 ALA 103 HB3 -0.05 -0.00 0.05 -0.04 1.41 1.37 2oc3A1 THR 104 H -0.00 0.52 0.38 -0.55 8.28 8.63 2oc3A1 THR 104 HA -0.09 0.19 0.98 -0.75 4.39 4.72 2oc3A1 THR 104 HB -0.15 -0.06 -0.28 -0.04 4.32 3.78 2oc3A1 THR 104 HG23 -0.05 0.04 -0.17 -0.04 1.22 1.00 2oc3A1 GLN 105 H -0.06 0.40 0.20 -0.55 8.47 8.46 2oc3A1 GLN 105 HA 0.02 -0.14 0.26 -0.75 4.36 3.75 2oc3A1 GLN 105 HB2 0.01 0.14 0.16 -0.04 2.15 2.42 2oc3A1 GLN 105 HB3 -0.01 0.04 0.07 -0.04 2.02 2.09 2oc3A1 GLN 105 HG2 -0.07 0.02 0.08 -0.04 2.40 2.39 2oc3A1 GLN 105 HG3 -0.09 0.08 -0.51 -0.04 2.39 1.82 2oc3A1 GLN 105 HE21 -0.05 0.24 0.10 -0.04 6.97 7.21 2oc3A1 GLN 105 HE22 -0.10 -0.13 0.00 -0.04 7.69 7.43 2oc3A1 GLY 106 H 0.04 0.42 0.22 -0.55 8.43 8.56 2oc3A1 GLY 106 HA2 -0.33 0.04 0.58 -0.51 4.01 3.79 2oc3A1 GLY 106 HA3 0.01 0.04 0.50 -0.51 4.01 4.05 2oc3A1 PRO 107 HA -0.20 0.04 0.28 -0.51 4.44 4.05 2oc3A1 PRO 107 HB2 -0.25 0.01 -0.20 -0.04 2.28 1.80 2oc3A1 PRO 107 HB3 -0.32 0.05 -0.03 -0.04 2.02 1.68 2oc3A1 PRO 107 HG2 -0.35 0.05 -0.02 -0.04 2.03 1.67 2oc3A1 PRO 107 HG3 -1.42 0.03 0.01 -0.04 2.03 0.60 2oc3A1 PRO 107 HD2 -0.54 0.03 0.19 -0.04 3.68 3.32 2oc3A1 PRO 107 HD3 -0.95 0.25 0.20 -0.04 3.65 3.10 2oc3A1 LEU 108 H -0.21 0.09 0.11 -0.55 8.37 7.81 2oc3A1 LEU 108 HA -0.14 0.20 0.69 -0.75 4.35 4.34 2oc3A1 LEU 108 HB2 -0.57 -0.10 0.01 -0.04 1.64 0.94 2oc3A1 LEU 108 HB3 -0.36 0.02 0.08 -0.04 1.64 1.34 2oc3A1 LEU 108 HG -0.18 0.04 -0.08 -0.04 1.64 1.37 2oc3A1 LEU 108 HD13 -0.15 0.03 -0.27 -0.04 0.93 0.51 2oc3A1 LEU 108 HD23 -0.10 0.01 -0.03 -0.04 0.89 0.72 2oc3A1 PRO 109 HA -0.02 0.11 0.38 -0.51 4.44 4.40 2oc3A1 PRO 109 HB2 0.12 0.03 0.10 -0.04 2.28 2.50 2oc3A1 PRO 109 HB3 0.03 0.06 0.12 -0.04 2.02 2.19 2oc3A1 PRO 109 HG2 0.05 0.08 0.09 -0.04 2.03 2.21 2oc3A1 PRO 109 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 2oc3A1 PRO 109 HD2 0.04 0.13 0.19 -0.04 3.68 4.00 2oc3A1 PRO 109 HD3 -0.04 0.16 0.19 -0.04 3.65 3.92 2oc3A1 HIS 110 H -0.07 0.15 -0.20 -0.55 8.41 7.74 2oc3A1 HIS 110 HA 0.03 0.16 0.58 -0.75 4.63 4.64 2oc3A1 HIS 110 HB2 0.02 0.04 0.13 -0.04 3.26 3.41 2oc3A1 HIS 110 HB3 0.01 0.01 0.05 -0.04 3.20 3.22 2oc3A1 HIS 110 HD2 0.02 -0.02 -0.19 -0.04 6.97 6.73 2oc3A1 HIS 110 HE1 -0.02 0.01 0.02 -0.04 7.75 7.71 2oc3A1 THR 111 H -0.24 0.34 -0.38 -0.55 8.28 7.45 2oc3A1 THR 111 HA -0.00 0.25 0.93 -0.75 4.39 4.81 2oc3A1 THR 111 HB -0.05 -0.00 0.22 -0.04 4.32 4.44 2oc3A1 THR 111 HG23 -0.15 0.07 -0.05 -0.04 1.22 1.04 2oc3A1 LEU 112 H -0.02 0.40 -0.10 -0.55 8.37 8.09 2oc3A1 LEU 112 HA -0.06 0.05 0.35 -0.75 4.35 3.94 2oc3A1 LEU 112 HB2 0.08 0.04 0.12 -0.04 1.64 1.83 2oc3A1 LEU 112 HB3 0.17 0.01 -0.06 -0.04 1.64 1.72 2oc3A1 LEU 112 HG -0.03 0.12 -0.04 -0.04 1.64 1.65 2oc3A1 LEU 112 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 2oc3A1 LEU 112 HD23 -0.04 -0.03 -0.23 -0.04 0.89 0.56 2oc3A1 LEU 113 H 0.11 0.16 -0.24 -0.55 8.37 7.85 2oc3A1 LEU 113 HA 0.21 0.10 0.34 -0.75 4.35 4.24 2oc3A1 LEU 113 HB2 0.18 -0.02 -0.05 -0.04 1.64 1.71 2oc3A1 LEU 113 HB3 0.15 0.04 -0.02 -0.04 1.64 1.78 2oc3A1 LEU 113 HG 0.15 0.05 -0.28 -0.04 1.64 1.52 2oc3A1 LEU 113 HD13 0.32 -0.01 -0.01 -0.04 0.93 1.19 2oc3A1 LEU 113 HD23 0.25 0.00 -0.04 -0.04 0.89 1.07 2oc3A1 ASP 114 H 0.07 0.10 -0.36 -0.55 8.40 7.66 2oc3A1 ASP 114 HA 0.03 0.05 0.44 -0.75 4.63 4.40 2oc3A1 ASP 114 HB2 0.01 0.08 0.14 -0.04 2.71 2.90 2oc3A1 ASP 114 HB3 -0.00 0.05 0.02 -0.04 2.70 2.73 2oc3A1 PHE 115 H 0.03 0.55 -0.12 -0.55 8.34 8.24 2oc3A1 PHE 115 HA -0.31 0.03 0.46 -0.75 4.62 4.05 2oc3A1 PHE 115 HB2 -0.38 0.00 0.09 -0.04 3.15 2.81 2oc3A1 PHE 115 HB3 -0.50 0.14 0.15 -0.04 3.06 2.80 2oc3A1 PHE 115 HD2 -1.13 0.05 -0.12 -0.04 7.28 6.04 2oc3A1 PHE 115 HE2 -1.17 0.01 -0.14 -0.04 7.38 6.03 2oc3A1 PHE 115 HZ -0.74 -0.03 -0.14 -0.04 7.32 6.37 2oc3A1 TRP 116 H -0.06 0.47 -0.19 -0.55 7.97 7.65 2oc3A1 TRP 116 HA -0.39 0.03 0.44 -0.75 4.62 3.94 2oc3A1 TRP 116 HB2 -0.80 0.08 0.10 -0.04 3.23 2.57 2oc3A1 TRP 116 HB3 -1.74 -0.04 -0.03 -0.04 3.23 1.38 2oc3A1 TRP 116 HD1 -0.03 0.02 -0.07 -0.04 7.22 7.10 2oc3A1 TRP 116 HE1 0.18 0.15 0.03 -0.04 10.20 10.51 2oc3A1 TRP 116 HE3 -0.12 -0.04 -0.04 -0.04 7.59 7.34 2oc3A1 TRP 116 HZ2 0.46 0.11 -0.11 -0.04 7.44 7.86 2oc3A1 TRP 116 HZ3 0.11 0.05 -0.15 -0.04 7.13 7.10 2oc3A1 TRP 116 HH2 0.28 -0.03 -0.15 -0.04 7.19 7.24 2oc3A1 ARG 117 H -0.11 0.60 -0.14 -0.55 8.46 8.26 2oc3A1 ARG 117 HA 0.03 -0.03 0.43 -0.75 4.34 4.02 2oc3A1 ARG 117 HB2 -0.01 0.15 0.12 -0.04 1.90 2.11 2oc3A1 ARG 117 HB3 -0.00 -0.09 -0.04 -0.04 1.80 1.63 2oc3A1 ARG 117 HG2 -0.00 -0.08 -0.07 -0.04 1.67 1.47 2oc3A1 ARG 117 HG3 0.11 0.10 -0.01 -0.04 1.67 1.82 2oc3A1 ARG 117 HD2 -0.11 -0.09 -0.15 -0.04 3.22 2.83 2oc3A1 ARG 117 HD3 0.04 -0.05 -0.15 -0.04 3.22 3.03 2oc3A1 LEU 118 H -0.14 0.57 -0.30 -0.55 8.37 7.95 2oc3A1 LEU 118 HA 0.11 -0.02 0.36 -0.75 4.35 4.06 2oc3A1 LEU 118 HB2 -0.13 0.01 0.03 -0.04 1.64 1.51 2oc3A1 LEU 118 HB3 -0.38 0.19 0.15 -0.04 1.64 1.56 2oc3A1 LEU 118 HG -0.05 -0.03 -0.10 -0.04 1.64 1.41 2oc3A1 LEU 118 HD13 -0.27 -0.01 -0.14 -0.04 0.93 0.47 2oc3A1 LEU 118 HD23 -0.30 -0.00 -0.34 -0.04 0.89 0.21 2oc3A1 VAL 119 H -0.35 0.52 -0.08 -0.55 8.24 7.77 2oc3A1 VAL 119 HA -0.12 0.00 0.24 -0.75 4.13 3.50 2oc3A1 VAL 119 HB -0.06 0.02 0.09 -0.04 2.12 2.13 2oc3A1 VAL 119 HG13 0.18 -0.01 -0.21 -0.04 0.97 0.88 2oc3A1 VAL 119 HG23 -0.91 0.03 -0.06 -0.04 0.95 -0.03 2oc3A1 TRP 120 H 0.20 0.62 -0.24 -0.55 7.97 7.99 2oc3A1 TRP 120 HA 0.04 0.07 0.33 -0.75 4.62 4.31 2oc3A1 TRP 120 HB2 0.09 0.04 0.03 -0.04 3.23 3.35 2oc3A1 TRP 120 HB3 -0.08 -0.02 0.09 -0.04 3.23 3.18 2oc3A1 TRP 120 HD1 -0.08 -0.03 -0.22 -0.04 7.22 6.85 2oc3A1 TRP 120 HE1 0.19 -0.02 -0.07 -0.04 10.20 10.27 2oc3A1 TRP 120 HE3 0.22 -0.01 -0.14 -0.04 7.59 7.62 2oc3A1 TRP 120 HZ2 0.18 0.01 -0.05 -0.04 7.44 7.53 2oc3A1 TRP 120 HZ3 0.13 0.09 -0.19 -0.04 7.13 7.12 2oc3A1 TRP 120 HH2 0.11 0.02 -0.25 -0.04 7.19 7.02 2oc3A1 GLU 121 H 0.07 0.70 -0.04 -0.55 8.60 8.77 2oc3A1 GLU 121 HA -0.05 -0.04 0.30 -0.75 4.29 3.74 2oc3A1 GLU 121 HB2 -0.15 -0.12 0.17 -0.04 2.09 1.96 2oc3A1 GLU 121 HB3 -0.48 0.11 0.17 -0.04 1.99 1.74 2oc3A1 GLU 121 HG2 -1.33 0.09 -0.20 -0.04 2.34 0.86 2oc3A1 GLU 121 HG3 -0.33 -0.02 0.07 -0.04 2.34 2.01 2oc3A1 PHE 122 H -0.03 0.45 -0.25 -0.55 8.34 7.96 2oc3A1 PHE 122 HA 0.01 0.12 0.68 -0.75 4.62 4.67 2oc3A1 PHE 122 HB2 -0.00 0.07 0.03 -0.04 3.15 3.20 2oc3A1 PHE 122 HB3 0.07 0.00 0.12 -0.04 3.06 3.21 2oc3A1 PHE 122 HD2 0.03 0.13 0.02 -0.04 7.28 7.42 2oc3A1 PHE 122 HE2 0.07 -0.04 -0.07 -0.04 7.38 7.30 2oc3A1 PHE 122 HZ 0.16 0.14 -0.03 -0.04 7.32 7.55 2oc3A1 GLY 123 H -0.10 0.38 -0.42 -0.55 8.43 7.74 2oc3A1 GLY 123 HA2 -0.20 0.02 0.30 -0.51 4.01 3.62 2oc3A1 GLY 123 HA3 -0.08 -0.03 0.34 -0.51 4.01 3.73 2oc3A1 VAL 124 H 0.00 0.21 -0.19 -0.55 8.24 7.72 2oc3A1 VAL 124 HA 0.01 0.15 0.41 -0.75 4.13 3.95 2oc3A1 VAL 124 HB -0.01 -0.04 0.08 -0.04 2.12 2.11 2oc3A1 VAL 124 HG13 -0.01 -0.03 -0.20 -0.04 0.97 0.69 2oc3A1 VAL 124 HG23 -0.00 0.04 -0.10 -0.04 0.95 0.84 2oc3A1 LYS 125 H 0.03 0.14 0.23 -0.55 8.42 8.27 2oc3A1 LYS 125 HA 0.07 0.20 0.90 -0.75 4.32 4.73 2oc3A1 LYS 125 HB2 0.04 0.01 0.13 -0.04 1.87 2.02 2oc3A1 LYS 125 HB3 0.10 -0.02 0.08 -0.04 1.79 1.91 2oc3A1 LYS 125 HG2 0.02 -0.04 0.06 -0.04 1.46 1.45 2oc3A1 LYS 125 HG3 0.00 0.19 -0.01 -0.04 1.46 1.60 2oc3A1 VAL 126 H 0.06 0.15 0.19 -0.55 8.24 8.08 2oc3A1 VAL 126 HA 0.15 0.34 1.04 -0.75 4.13 4.89 2oc3A1 VAL 126 HB 0.05 -0.04 0.11 -0.04 2.12 2.20 2oc3A1 VAL 126 HG13 0.06 -0.03 -0.10 -0.04 0.97 0.87 2oc3A1 VAL 126 HG23 0.06 0.05 -0.22 -0.04 0.95 0.80 2oc3A1 ILE 127 H 0.12 0.69 0.40 -0.55 8.25 8.92 2oc3A1 ILE 127 HA 0.07 0.31 1.02 -0.75 4.18 4.82 2oc3A1 ILE 127 HB 0.19 -0.10 0.17 -0.04 1.89 2.11 2oc3A1 ILE 127 HG12 -0.04 0.03 -0.08 -0.04 1.49 1.37 2oc3A1 ILE 127 HG13 0.08 0.01 -0.27 -0.04 1.21 0.99 2oc3A1 ILE 127 HG23 0.30 -0.02 -0.20 -0.04 0.93 0.97 2oc3A1 ILE 127 HD13 0.11 -0.01 -0.16 -0.04 0.88 0.77 2oc3A1 LEU 128 H 0.06 0.82 0.41 -0.55 8.37 9.11 2oc3A1 LEU 128 HA 0.01 0.21 1.05 -0.75 4.35 4.86 2oc3A1 LEU 128 HB2 0.01 -0.03 0.17 -0.04 1.64 1.75 2oc3A1 LEU 128 HB3 0.00 -0.07 -0.05 -0.04 1.64 1.48 2oc3A1 LEU 128 HG 0.04 0.04 -0.08 -0.04 1.64 1.60 2oc3A1 LEU 128 HD13 0.06 0.00 -0.23 -0.04 0.93 0.72 2oc3A1 LEU 128 HD23 0.05 -0.02 -0.11 -0.04 0.89 0.76 2oc3A1 MET 129 H -0.08 0.72 0.37 -0.55 8.47 8.94 2oc3A1 MET 129 HA -0.71 0.23 0.82 -0.75 4.52 4.11 2oc3A1 MET 129 HB2 -0.03 0.03 -0.06 -0.04 2.15 2.05 2oc3A1 MET 129 HB3 -0.14 0.01 0.20 -0.04 2.03 2.06 2oc3A1 MET 129 HG2 -0.09 -0.01 -0.11 -0.04 2.63 2.38 2oc3A1 MET 129 HG3 -0.23 0.00 -0.09 -0.04 2.56 2.20 2oc3A1 MET 129 HE3 0.27 -0.02 -0.29 -0.04 2.10 2.02 2oc3A1 ALA 130 H -0.29 0.62 0.34 -0.55 8.40 8.52 2oc3A1 ALA 130 HA 0.01 0.14 1.03 -0.75 4.34 4.77 2oc3A1 ALA 130 HB3 -0.33 -0.04 0.06 -0.04 1.41 1.06 2oc3A1 CYS 131 H -0.05 0.36 -0.16 -0.55 8.50 8.10 2oc3A1 CYS 131 HA 0.02 0.07 0.34 -0.75 4.58 4.26 2oc3A1 CYS 131 HB2 0.02 0.04 0.09 -0.04 2.97 3.07 2oc3A1 CYS 131 HB3 -0.07 -0.14 -0.10 -0.04 2.97 2.61 2oc3A1 ARG 132 H 0.08 0.12 0.01 -0.55 8.46 8.12 2oc3A1 ARG 132 HA 0.11 0.20 0.81 -0.75 4.34 4.70 2oc3A1 ARG 132 HB2 0.10 0.03 -0.08 -0.04 1.90 1.91 2oc3A1 ARG 132 HB3 0.11 -0.07 0.06 -0.04 1.80 1.85 2oc3A1 ARG 132 HG2 0.11 0.01 0.03 -0.04 1.67 1.78 2oc3A1 ARG 132 HG3 0.13 -0.07 -0.20 -0.04 1.67 1.49 2oc3A1 ARG 132 HD2 0.11 -0.02 0.06 -0.04 3.22 3.33 2oc3A1 ARG 132 HD3 0.13 0.28 0.06 -0.04 3.22 3.65 2oc3A1 GLU 133 H 0.17 0.14 0.08 -0.55 8.60 8.44 2oc3A1 GLU 133 HA 0.11 0.19 0.38 -0.75 4.29 4.22 2oc3A1 GLU 133 HB2 0.11 -0.07 0.14 -0.04 2.09 2.23 2oc3A1 GLU 133 HB3 0.04 0.02 0.02 -0.04 1.99 2.03 2oc3A1 GLU 133 HG2 -0.00 0.13 -0.08 -0.04 2.34 2.34 2oc3A1 GLU 133 HG3 0.35 -0.05 -0.01 -0.04 2.34 2.59 2oc3A1 ILE 134 H 0.08 0.15 -0.09 -0.55 8.25 7.84 2oc3A1 ILE 134 HA 0.05 0.28 0.89 -0.75 4.18 4.65 2oc3A1 ILE 134 HB 0.05 -0.03 0.03 -0.04 1.89 1.90 2oc3A1 ILE 134 HG12 0.03 0.04 -0.16 -0.04 1.49 1.37 2oc3A1 ILE 134 HG13 0.04 -0.09 -0.40 -0.04 1.21 0.72 2oc3A1 ILE 134 HG23 0.04 -0.02 -0.32 -0.04 0.93 0.59 2oc3A1 ILE 134 HD13 0.03 0.01 -0.08 -0.04 0.88 0.79 2oc3A1 GLU 135 H 0.06 0.75 0.17 -0.55 8.60 9.03 2oc3A1 GLU 135 HA 0.07 0.11 0.82 -0.75 4.29 4.53 2oc3A1 GLU 135 HB2 0.06 0.05 0.08 -0.04 2.09 2.24 2oc3A1 GLU 135 HB3 0.07 0.02 0.00 -0.04 1.99 2.04 2oc3A1 GLU 135 HG2 0.09 0.06 -0.10 -0.04 2.34 2.34 2oc3A1 GLU 135 HG3 0.07 0.08 -0.38 -0.04 2.34 2.07 2oc3A1 ASN 136 H 0.05 0.18 0.07 -0.55 8.53 8.29 2oc3A1 ASN 136 HA 0.04 0.04 0.33 -0.75 4.76 4.42 2oc3A1 ASN 136 HB2 0.05 -0.07 -0.07 -0.04 2.88 2.75 2oc3A1 ASN 136 HB3 0.04 0.14 0.03 -0.04 2.79 2.95 2oc3A1 ASN 136 HD21 0.03 0.01 0.02 -0.04 7.03 7.05 2oc3A1 ASN 136 HD22 0.03 0.01 0.02 -0.04 7.74 7.76 2oc3A1 GLY 137 H 0.04 0.02 -0.33 -0.55 8.43 7.62 2oc3A1 GLY 137 HA2 0.03 -0.01 0.19 -0.51 4.01 3.70 2oc3A1 GLY 137 HA3 0.03 0.12 0.29 -0.51 4.01 3.94 2oc3A1 ARG 138 H 0.04 0.31 -0.36 -0.55 8.46 7.89 2oc3A1 ARG 138 HA 0.03 0.13 0.88 -0.75 4.34 4.63 2oc3A1 ARG 138 HB2 0.05 0.05 0.04 -0.04 1.90 2.01 2oc3A1 ARG 138 HB3 0.05 0.05 0.01 -0.04 1.80 1.88 2oc3A1 ARG 138 HG2 0.04 0.05 -0.15 -0.04 1.67 1.57 2oc3A1 ARG 138 HG3 0.04 0.13 -0.21 -0.04 1.67 1.59 2oc3A1 ARG 138 HD2 0.05 -0.03 -0.02 -0.04 3.22 3.18 2oc3A1 ARG 138 HD3 0.06 -0.00 -0.00 -0.04 3.22 3.23 2oc3A1 LYS 139 H 0.02 0.16 0.14 -0.55 8.42 8.19 2oc3A1 LYS 139 HA 0.03 0.09 0.78 -0.75 4.32 4.46 2oc3A1 LYS 139 HB2 0.01 -0.02 0.13 -0.04 1.87 1.95 2oc3A1 LYS 139 HB3 -0.00 0.02 0.11 -0.04 1.79 1.88 2oc3A1 LYS 139 HG2 -0.01 -0.02 -0.05 -0.04 1.46 1.34 2oc3A1 LYS 139 HG3 -0.01 -0.01 -0.14 -0.04 1.46 1.27 2oc3A1 LYS 139 HD2 0.01 0.04 0.02 -0.04 1.69 1.73 2oc3A1 LYS 139 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 2oc3A1 LYS 139 HE2 -0.02 0.04 -0.24 -0.04 2.99 2.73 2oc3A1 LYS 139 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2oc3A1 ARG 140 H 0.04 0.71 0.43 -0.55 8.46 9.10 2oc3A1 ARG 140 HA 0.06 0.16 0.92 -0.75 4.34 4.72 2oc3A1 ARG 140 HB2 0.07 0.22 -0.05 -0.04 1.90 2.10 2oc3A1 ARG 140 HB3 0.08 -0.16 0.04 -0.04 1.80 1.71 2oc3A1 ARG 140 HG2 0.07 0.11 -0.36 -0.04 1.67 1.44 2oc3A1 ARG 140 HG3 0.06 -0.09 -0.07 -0.04 1.67 1.54 2oc3A1 ARG 140 HD2 0.12 -0.16 0.03 -0.04 3.22 3.17 2oc3A1 ARG 140 HD3 0.14 0.19 -0.04 -0.04 3.22 3.46 2oc3A1 CYS 141 H 0.04 0.36 0.27 -0.55 8.50 8.62 2oc3A1 CYS 141 HA -0.00 0.19 0.45 -0.75 4.58 4.46 2oc3A1 CYS 141 HB2 0.13 0.05 -0.35 -0.04 2.97 2.76 2oc3A1 CYS 141 HB3 0.15 -0.12 -0.27 -0.04 2.97 2.69 2oc3A1 GLU 142 H -0.06 0.67 0.08 -0.55 8.60 8.74 2oc3A1 GLU 142 HA -0.09 0.02 0.67 -0.75 4.29 4.13 2oc3A1 GLU 142 HB2 -0.10 0.09 -0.22 -0.04 2.09 1.82 2oc3A1 GLU 142 HB3 -0.10 0.06 -0.14 -0.04 1.99 1.77 2oc3A1 GLU 142 HG2 -0.07 0.08 0.05 -0.04 2.34 2.36 2oc3A1 GLU 142 HG3 -0.07 -0.13 -0.26 -0.04 2.34 1.85 2oc3A1 ARG 143 H -0.27 0.11 0.13 -0.55 8.46 7.87 2oc3A1 ARG 143 HA -1.40 -0.00 0.50 -0.75 4.34 2.67 2oc3A1 ARG 143 HB2 -0.73 -0.03 0.10 -0.04 1.90 1.19 2oc3A1 ARG 143 HB3 -0.49 0.01 0.14 -0.04 1.80 1.42 2oc3A1 ARG 143 HG2 -0.89 0.16 -0.25 -0.04 1.67 0.66 2oc3A1 ARG 143 HG3 -2.96 -0.18 -0.01 -0.04 1.67 -1.51 2oc3A1 ARG 143 HD2 -0.77 0.09 -0.15 -0.04 3.22 2.35 2oc3A1 ARG 143 HD3 -0.59 -0.08 -0.04 -0.04 3.22 2.47 2oc3A1 TYR 144 H -0.95 0.09 0.15 -0.55 8.29 7.03 2oc3A1 TYR 144 HA 0.01 0.20 0.78 -0.75 4.56 4.79 2oc3A1 TYR 144 HB2 0.13 -0.00 0.04 -0.04 3.06 3.18 2oc3A1 TYR 144 HB3 -0.26 0.03 -0.11 -0.04 2.98 2.60 2oc3A1 TYR 144 HD2 0.03 0.10 -0.20 -0.04 7.15 7.04 2oc3A1 TYR 144 HE2 0.18 -0.01 -0.12 -0.04 6.85 6.86 2oc3A1 TRP 145 H -0.75 -0.03 0.00 -0.55 7.97 6.65 2oc3A1 TRP 145 HA 0.27 0.15 0.67 -0.75 4.62 4.96 2oc3A1 TRP 145 HB2 0.04 0.04 0.01 -0.04 3.23 3.28 2oc3A1 TRP 145 HB3 -0.02 0.00 -0.05 -0.04 3.23 3.12 2oc3A1 TRP 145 HD1 -0.03 0.32 -0.26 -0.04 7.22 7.21 2oc3A1 TRP 145 HE1 -0.06 -0.02 -0.10 -0.04 10.20 9.98 2oc3A1 TRP 145 HE3 -1.59 0.03 -0.04 -0.04 7.59 5.95 2oc3A1 TRP 145 HZ2 -0.09 -0.01 -0.04 -0.04 7.44 7.26 2oc3A1 TRP 145 HZ3 -0.54 0.11 -0.08 -0.04 7.13 6.58 2oc3A1 TRP 145 HH2 -0.12 -0.02 -0.10 -0.04 7.19 6.91 2oc3A1 ALA 146 H 0.26 0.07 -0.02 -0.55 8.40 8.16 2oc3A1 ALA 146 HA 0.01 0.18 0.50 -0.75 4.34 4.28 2oc3A1 ALA 146 HB3 0.06 0.04 -0.08 -0.04 1.41 1.40 2oc3A1 GLN 147 H 0.03 0.44 0.16 -0.55 8.47 8.56 2oc3A1 GLN 147 HA 0.14 0.13 0.76 -0.75 4.36 4.63 2oc3A1 GLN 147 HB2 0.03 0.08 0.05 -0.04 2.15 2.27 2oc3A1 GLN 147 HB3 0.06 -0.04 0.09 -0.04 2.02 2.10 2oc3A1 GLN 147 HG2 0.16 -0.01 -0.06 -0.04 2.40 2.45 2oc3A1 GLN 147 HG3 -0.01 0.04 -0.29 -0.04 2.39 2.09 2oc3A1 GLN 147 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.88 2oc3A1 GLN 147 HE22 -0.00 0.05 -0.02 -0.04 7.69 7.68 2oc3A1 GLU 148 H 0.07 0.11 0.07 -0.55 8.60 8.30 2oc3A1 GLU 148 HA 0.05 0.03 0.34 -0.75 4.29 3.95 2oc3A1 GLU 148 HB2 0.06 -0.02 0.09 -0.04 2.09 2.17 2oc3A1 GLU 148 HB3 0.05 0.01 0.11 -0.04 1.99 2.11 2oc3A1 GLN 149 H 0.03 0.14 0.18 -0.55 8.47 8.28 2oc3A1 GLN 149 HA 0.02 0.01 0.34 -0.75 4.36 3.98 2oc3A1 GLN 149 HB2 0.02 0.14 -0.11 -0.04 2.15 2.16 2oc3A1 GLN 149 HB3 0.01 0.00 0.21 -0.04 2.02 2.21 2oc3A1 GLN 149 HG2 0.02 0.02 0.05 -0.04 2.40 2.45 2oc3A1 GLN 149 HG3 0.02 -0.09 -0.09 -0.04 2.39 2.19 2oc3A1 GLN 149 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 2oc3A1 GLN 149 HE22 0.02 0.01 0.00 -0.04 7.69 7.68 2oc3A1 GLU 150 H 0.03 0.43 -0.43 -0.55 8.60 8.08 2oc3A1 GLU 150 HA 0.01 0.16 0.71 -0.75 4.29 4.41 2oc3A1 PRO 151 HA 0.01 0.10 0.72 -0.51 4.44 4.75 2oc3A1 PRO 151 HB2 -0.01 -0.01 -0.12 -0.04 2.28 2.10 2oc3A1 PRO 151 HB3 -0.01 0.07 -0.02 -0.04 2.02 2.02 2oc3A1 PRO 151 HG2 -0.00 0.04 -0.01 -0.04 2.03 2.02 2oc3A1 PRO 151 HG3 0.00 -0.02 0.03 -0.04 2.03 2.01 2oc3A1 PRO 151 HD2 0.00 0.14 0.06 -0.04 3.68 3.84 2oc3A1 PRO 151 HD3 0.01 0.04 -0.20 -0.04 3.65 3.45 2oc3A1 LEU 152 H -0.01 0.57 0.32 -0.55 8.37 8.71 2oc3A1 LEU 152 HA -0.01 0.14 0.78 -0.75 4.35 4.51 2oc3A1 LEU 152 HB2 -0.02 0.02 -0.13 -0.04 1.64 1.47 2oc3A1 LEU 152 HB3 0.00 -0.07 0.02 -0.04 1.64 1.55 2oc3A1 LEU 152 HG 0.03 -0.03 -0.37 -0.04 1.64 1.24 2oc3A1 LEU 152 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 2oc3A1 LEU 152 HD23 0.00 0.06 -0.36 -0.04 0.89 0.56 2oc3A1 GLN 153 H -0.00 0.19 0.11 -0.55 8.47 8.22 2oc3A1 GLN 153 HA -0.01 0.31 0.97 -0.75 4.36 4.87 2oc3A1 GLN 153 HB2 -0.01 -0.03 0.03 -0.04 2.15 2.09 2oc3A1 GLN 153 HB3 0.00 -0.05 0.14 -0.04 2.02 2.06 2oc3A1 GLN 153 HG2 -0.01 -0.08 -0.05 -0.04 2.40 2.22 2oc3A1 GLN 153 HG3 0.01 0.14 -0.16 -0.04 2.39 2.34 2oc3A1 GLN 153 HE21 -0.07 -0.09 -0.33 -0.04 6.97 6.44 2oc3A1 GLN 153 HE22 -0.03 0.49 -0.10 -0.04 7.69 8.01 2oc3A1 THR 154 H 0.04 0.74 0.11 -0.55 8.28 8.63 2oc3A1 THR 154 HA 0.09 0.12 0.79 -0.75 4.39 4.63 2oc3A1 THR 154 HB 0.17 -0.01 0.07 -0.04 4.32 4.50 2oc3A1 THR 154 HG23 0.20 -0.02 -0.21 -0.04 1.22 1.14 2oc3A1 GLY 155 H 0.09 0.16 0.01 -0.55 8.43 8.14 2oc3A1 GLY 155 HA2 0.08 0.06 0.32 -0.51 4.01 3.96 2oc3A1 GLY 155 HA3 0.15 -0.02 0.50 -0.51 4.01 4.13 2oc3A1 LEU 156 H 0.06 0.10 0.21 -0.55 8.37 8.19 2oc3A1 LEU 156 HA -0.10 0.12 0.44 -0.75 4.35 4.06 2oc3A1 LEU 156 HB2 -0.11 0.02 0.11 -0.04 1.64 1.61 2oc3A1 LEU 156 HB3 -0.31 -0.06 0.19 -0.04 1.64 1.42 2oc3A1 LEU 156 HG -0.01 -0.04 0.04 -0.04 1.64 1.59 2oc3A1 LEU 156 HD13 -0.09 0.00 0.02 -0.04 0.93 0.82 2oc3A1 LEU 156 HD23 -0.10 0.01 -0.02 -0.04 0.89 0.73 2oc3A1 PHE 157 H 0.16 0.54 -0.28 -0.55 8.34 8.21 2oc3A1 PHE 157 HA -0.12 0.34 0.94 -0.75 4.62 5.02 2oc3A1 PHE 157 HB2 -0.18 0.05 0.11 -0.04 3.15 3.09 2oc3A1 PHE 157 HB3 -0.44 -0.01 -0.09 -0.04 3.06 2.48 2oc3A1 PHE 157 HD2 -0.15 0.05 -0.07 -0.04 7.28 7.06 2oc3A1 PHE 157 HE2 -0.50 0.02 -0.13 -0.04 7.38 6.72 2oc3A1 PHE 157 HZ -0.83 -0.01 -0.21 -0.04 7.32 6.24 2oc3A1 CYS 158 H -0.06 0.59 0.33 -0.55 8.50 8.81 2oc3A1 CYS 158 HA -0.05 0.24 0.94 -0.75 4.58 4.96 2oc3A1 CYS 158 HB2 -0.05 0.01 -0.07 -0.04 2.97 2.82 2oc3A1 CYS 158 HB3 -0.05 -0.04 0.15 -0.04 2.97 2.98 2oc3A1 ILE 159 H -0.10 0.78 0.29 -0.55 8.25 8.68 2oc3A1 ILE 159 HA -0.15 0.29 1.08 -0.75 4.18 4.65 2oc3A1 ILE 159 HB -0.04 -0.10 0.11 -0.04 1.89 1.81 2oc3A1 ILE 159 HG12 -0.33 0.08 -0.08 -0.04 1.49 1.12 2oc3A1 ILE 159 HG13 -0.35 0.16 -0.03 -0.04 1.21 0.95 2oc3A1 ILE 159 HG23 0.04 -0.00 -0.03 -0.04 0.93 0.89 2oc3A1 ILE 159 HD13 -1.40 -0.01 -0.18 -0.04 0.88 -0.75 2oc3A1 THR 160 H -0.02 0.82 0.41 -0.55 8.28 8.94 2oc3A1 THR 160 HA 0.02 0.08 0.91 -0.75 4.39 4.64 2oc3A1 THR 160 HB 0.01 -0.01 0.10 -0.04 4.32 4.37 2oc3A1 THR 160 HG23 0.01 0.01 -0.16 -0.04 1.22 1.04 2oc3A1 LEU 161 H 0.05 0.18 0.01 -0.55 8.37 8.06 2oc3A1 LEU 161 HA 0.06 0.16 0.86 -0.75 4.35 4.68 2oc3A1 LEU 161 HB2 0.11 0.08 -0.31 -0.04 1.64 1.48 2oc3A1 LEU 161 HB3 0.06 -0.04 -0.20 -0.04 1.64 1.42 2oc3A1 LEU 161 HG 0.05 -0.05 -0.42 -0.04 1.64 1.18 2oc3A1 LEU 161 HD13 0.07 0.07 -0.06 -0.04 0.93 0.97 2oc3A1 LEU 161 HD23 0.08 -0.00 -0.22 -0.04 0.89 0.72 2oc3A1 ILE 162 H 0.02 0.69 0.38 -0.55 8.25 8.78 2oc3A1 ILE 162 HA 0.02 0.14 0.75 -0.75 4.18 4.33 2oc3A1 ILE 162 HB -0.01 0.04 0.03 -0.04 1.89 1.91 2oc3A1 ILE 162 HG12 -0.01 0.01 -0.19 -0.04 1.49 1.26 2oc3A1 ILE 162 HG13 -0.02 0.03 -0.18 -0.04 1.21 1.00 2oc3A1 ILE 162 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 2oc3A1 ILE 162 HD13 0.01 0.00 -0.17 -0.04 0.88 0.68 2oc3A1 LYS 163 H 0.02 0.37 0.29 -0.55 8.42 8.54 2oc3A1 LYS 163 HA 0.03 0.00 0.67 -0.75 4.32 4.26 2oc3A1 LYS 163 HB2 0.03 0.00 -0.39 -0.04 1.87 1.48 2oc3A1 LYS 163 HB3 0.04 0.00 -0.06 -0.04 1.79 1.73 2oc3A1 LYS 163 HG2 0.04 0.00 -0.05 -0.04 1.46 1.41 2oc3A1 LYS 163 HG3 0.04 0.03 0.09 -0.04 1.46 1.58 2oc3A1 LYS 163 HD2 0.04 0.00 -0.05 -0.04 1.69 1.64 2oc3A1 LYS 163 HD3 0.06 -0.03 -0.11 -0.04 1.68 1.56 2oc3A1 LYS 163 HE2 0.04 0.00 -0.05 -0.04 2.99 2.94 2oc3A1 LYS 163 HE3 0.04 0.00 -0.07 -0.04 2.99 2.92 2oc3A1 GLU 164 H 0.03 0.30 0.21 -0.55 8.60 8.59 2oc3A1 GLU 164 HA -0.05 0.29 0.92 -0.75 4.29 4.70 2oc3A1 GLU 164 HB2 0.03 -0.01 0.09 -0.04 2.09 2.15 2oc3A1 GLU 164 HB3 -0.06 -0.01 -0.04 -0.04 1.99 1.83 2oc3A1 GLU 164 HG2 -0.06 0.06 0.05 -0.04 2.34 2.34 2oc3A1 GLU 164 HG3 0.02 -0.05 -0.20 -0.04 2.34 2.07 2oc3A1 LYS 165 H -0.12 0.45 0.24 -0.55 8.42 8.44 2oc3A1 LYS 165 HA 0.07 0.13 0.81 -0.75 4.32 4.58 2oc3A1 LYS 165 HB2 0.03 0.05 -0.15 -0.04 1.87 1.75 2oc3A1 LYS 165 HB3 -0.01 0.00 0.05 -0.04 1.79 1.79 2oc3A1 LYS 165 HG2 0.02 -0.05 -0.50 -0.04 1.46 0.90 2oc3A1 LYS 165 HG3 0.06 0.04 -0.05 -0.04 1.46 1.47 2oc3A1 TRP 166 H 0.34 0.18 0.12 -0.55 7.97 8.06 2oc3A1 TRP 166 HA -0.06 0.12 1.08 -0.75 4.62 5.00 2oc3A1 TRP 166 HB2 -0.04 -0.01 0.15 -0.04 3.23 3.29 2oc3A1 TRP 166 HB3 -0.07 0.12 0.01 -0.04 3.23 3.25 2oc3A1 TRP 166 HD1 -0.02 -0.00 -0.01 -0.04 7.22 7.14 2oc3A1 TRP 166 HE1 -0.02 0.01 -0.06 -0.04 10.20 10.10 2oc3A1 TRP 166 HE3 -0.09 0.20 -0.12 -0.04 7.59 7.54 2oc3A1 TRP 166 HZ2 -0.02 0.00 -0.05 -0.04 7.44 7.34 2oc3A1 TRP 166 HZ3 -0.08 0.05 -0.24 -0.04 7.13 6.81 2oc3A1 TRP 166 HH2 -0.03 0.02 -0.06 -0.04 7.19 7.07 2oc3A1 LEU 167 H -0.02 0.45 0.28 -0.55 8.37 8.54 2oc3A1 LEU 167 HA 0.02 0.14 0.62 -0.75 4.35 4.38 2oc3A1 LEU 167 HB2 -0.04 -0.09 0.00 -0.04 1.64 1.47 2oc3A1 LEU 167 HB3 -0.02 0.01 0.00 -0.04 1.64 1.59 2oc3A1 LEU 167 HG -0.07 -0.00 -0.09 -0.04 1.64 1.44 2oc3A1 LEU 167 HD13 -0.04 0.00 -0.09 -0.04 0.93 0.76 2oc3A1 LEU 167 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.70 2oc3A1 ASN 168 H 0.06 0.32 0.15 -0.55 8.53 8.51 2oc3A1 ASN 168 HA -0.07 0.19 0.26 -0.75 4.76 4.38 2oc3A1 ASN 168 HB2 -0.54 -0.08 0.19 -0.04 2.88 2.41 2oc3A1 ASN 168 HB3 -0.21 0.28 0.10 -0.04 2.79 2.92 2oc3A1 ASN 168 HD21 -0.10 0.04 -0.04 -0.04 7.03 6.88 2oc3A1 ASN 168 HD22 -0.15 0.16 -0.12 -0.04 7.74 7.59 2oc3A1 GLU 169 H -0.16 0.19 0.12 -0.55 8.60 8.20 2oc3A1 GLU 169 HA -0.06 0.16 0.26 -0.75 4.29 3.90 2oc3A1 GLU 169 HB2 -0.08 0.06 0.12 -0.04 2.09 2.15 2oc3A1 GLU 169 HB3 -0.06 0.05 0.10 -0.04 1.99 2.04 2oc3A1 GLU 169 HG2 0.07 -0.06 0.07 -0.04 2.34 2.38 2oc3A1 GLU 169 HG3 0.07 -0.01 -0.19 -0.04 2.34 2.17 2oc3A1 ASP 170 H -0.10 -0.03 -0.48 -0.55 8.40 7.24 2oc3A1 ASP 170 HA 0.06 0.27 0.88 -0.75 4.63 5.08 2oc3A1 ASP 170 HB2 -0.10 -0.01 -0.04 -0.04 2.71 2.51 2oc3A1 ASP 170 HB3 -0.54 -0.09 0.07 -0.04 2.70 2.10 2oc3A1 ILE 171 H 0.04 0.29 -0.08 -0.55 8.25 7.95 2oc3A1 ILE 171 HA -0.23 0.38 1.19 -0.75 4.18 4.76 2oc3A1 ILE 171 HB -0.09 -0.12 0.07 -0.04 1.89 1.71 2oc3A1 ILE 171 HG12 -0.14 -0.24 -0.28 -0.04 1.49 0.79 2oc3A1 ILE 171 HG13 -0.02 0.14 -0.11 -0.04 1.21 1.17 2oc3A1 ILE 171 HG23 -0.08 0.03 -0.20 -0.04 0.93 0.64 2oc3A1 ILE 171 HD13 -0.18 0.06 -0.23 -0.04 0.88 0.49 2oc3A1 MET 172 H -0.40 0.64 0.37 -0.55 8.47 8.53 2oc3A1 MET 172 HA -0.74 0.00 0.90 -0.75 4.52 3.93 2oc3A1 MET 172 HB2 -1.40 0.00 0.01 -0.04 2.15 0.72 2oc3A1 MET 172 HB3 -0.61 0.04 0.16 -0.04 2.03 1.58 2oc3A1 MET 172 HG2 -0.55 -0.00 -0.10 -0.04 2.63 1.94 2oc3A1 MET 172 HG3 -0.45 0.01 -0.39 -0.04 2.56 1.69 2oc3A1 MET 172 HE3 -0.65 -0.00 -0.10 -0.04 2.10 1.31 2oc3A1 LEU 173 H -0.27 0.72 0.36 -0.55 8.37 8.63 2oc3A1 LEU 173 HA -0.11 0.31 1.04 -0.75 4.35 4.83 2oc3A1 LEU 173 HB2 -0.07 -0.04 -0.00 -0.04 1.64 1.49 2oc3A1 LEU 173 HB3 -0.06 0.01 0.19 -0.04 1.64 1.73 2oc3A1 LEU 173 HG 0.08 -0.03 -0.37 -0.04 1.64 1.28 2oc3A1 LEU 173 HD13 0.07 0.04 -0.11 -0.04 0.93 0.89 2oc3A1 LEU 173 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.74 2oc3A1 ARG 174 H -0.09 0.79 0.36 -0.55 8.46 8.96 2oc3A1 ARG 174 HA -0.05 0.21 1.16 -0.75 4.34 4.90 2oc3A1 ARG 174 HB2 -0.10 -0.02 0.14 -0.04 1.90 1.87 2oc3A1 ARG 174 HB3 -0.04 0.04 0.03 -0.04 1.80 1.79 2oc3A1 ARG 174 HG2 -0.22 -0.04 -0.07 -0.04 1.67 1.30 2oc3A1 ARG 174 HG3 -0.37 -0.02 -0.11 -0.04 1.67 1.13 2oc3A1 ARG 174 HD2 -0.76 -0.02 -0.06 -0.04 3.22 2.33 2oc3A1 ARG 174 HD3 -0.13 0.08 -0.04 -0.04 3.22 3.08 2oc3A1 THR 175 H 0.01 0.65 0.37 -0.55 8.28 8.75 2oc3A1 THR 175 HA -0.22 0.20 0.91 -0.75 4.39 4.52 2oc3A1 THR 175 HB -0.00 -0.20 0.22 -0.04 4.32 4.30 2oc3A1 THR 175 HG23 -0.22 0.03 -0.08 -0.04 1.22 0.91 2oc3A1 LEU 176 H -0.14 0.73 0.40 -0.55 8.37 8.80 2oc3A1 LEU 176 HA 0.03 0.15 1.09 -0.75 4.35 4.87 2oc3A1 LEU 176 HB2 0.13 0.12 0.11 -0.04 1.64 1.96 2oc3A1 LEU 176 HB3 0.12 -0.01 -0.01 -0.04 1.64 1.70 2oc3A1 LEU 176 HG 0.12 0.03 -0.20 -0.04 1.64 1.54 2oc3A1 LEU 176 HD13 0.49 -0.01 -0.13 -0.04 0.93 1.24 2oc3A1 LEU 176 HD23 0.17 -0.03 -0.15 -0.04 0.89 0.85 2oc3A1 LYS 177 H 0.01 0.65 0.40 -0.55 8.42 8.93 2oc3A1 LYS 177 HA 0.01 0.30 0.92 -0.75 4.32 4.80 2oc3A1 LYS 177 HB2 0.01 -0.00 -0.00 -0.04 1.87 1.83 2oc3A1 LYS 177 HB3 0.01 -0.09 0.14 -0.04 1.79 1.81 2oc3A1 LYS 177 HG2 0.03 -0.02 -0.30 -0.04 1.46 1.12 2oc3A1 LYS 177 HG3 0.04 0.06 -0.09 -0.04 1.46 1.43 2oc3A1 LYS 177 HD2 0.03 -0.00 -0.11 -0.04 1.69 1.56 2oc3A1 LYS 177 HD3 0.02 0.01 -0.09 -0.04 1.68 1.58 2oc3A1 LYS 177 HE2 0.01 -0.02 -0.08 -0.04 2.99 2.86 2oc3A1 LYS 177 HE3 0.01 -0.02 -0.10 -0.04 2.99 2.83 2oc3A1 VAL 178 H 0.10 0.76 0.32 -0.55 8.24 8.87 2oc3A1 VAL 178 HA -0.08 0.18 0.96 -0.75 4.13 4.43 2oc3A1 VAL 178 HB 0.30 0.04 0.07 -0.04 2.12 2.49 2oc3A1 VAL 178 HG13 0.07 -0.00 -0.18 -0.04 0.97 0.82 2oc3A1 VAL 178 HG23 -0.03 -0.01 -0.19 -0.04 0.95 0.68 2oc3A1 THR 179 H -0.01 0.59 0.34 -0.55 8.28 8.66 2oc3A1 THR 179 HA 0.13 0.41 1.17 -0.75 4.39 5.34 2oc3A1 THR 179 HB -0.03 -0.03 0.13 -0.04 4.32 4.35 2oc3A1 THR 179 HG23 -0.04 -0.01 -0.22 -0.04 1.22 0.91 2oc3A1 PHE 180 H -0.13 0.74 0.28 -0.55 8.34 8.68 2oc3A1 PHE 180 HA -0.64 0.25 0.79 -0.75 4.62 4.27 2oc3A1 PHE 180 HB2 -1.33 0.02 -0.20 -0.04 3.15 1.60 2oc3A1 PHE 180 HB3 -2.41 0.04 -0.02 -0.04 3.06 0.64 2oc3A1 PHE 180 HD2 -1.40 0.06 -0.17 -0.04 7.28 5.74 2oc3A1 PHE 180 HE2 -0.44 -0.03 -0.06 -0.04 7.38 6.80 2oc3A1 PHE 180 HZ -0.28 -0.07 -0.05 -0.04 7.32 6.87 2oc3A1 GLN 181 H -0.75 0.24 0.16 -0.55 8.47 7.57 2oc3A1 GLN 181 HA -0.47 0.02 0.36 -0.75 4.36 3.52 2oc3A1 GLN 181 HB2 -0.72 0.12 -0.15 -0.04 2.15 1.36 2oc3A1 GLN 181 HB3 -0.37 0.02 0.20 -0.04 2.02 1.83 2oc3A1 GLN 181 HG2 -0.69 0.01 0.07 -0.04 2.40 1.75 2oc3A1 GLN 181 HG3 -2.27 -0.04 -0.03 -0.04 2.39 0.01 2oc3A1 GLN 181 HE21 -0.11 -0.04 0.01 -0.04 6.97 6.79 2oc3A1 GLN 181 HE22 -0.36 0.00 0.01 -0.04 7.69 7.31 2oc3A1 LYS 182 H -0.21 0.04 -0.27 -0.55 8.42 7.42 2oc3A1 LYS 182 HA -0.07 -0.02 0.18 -0.75 4.32 3.66 2oc3A1 LYS 182 HB2 -0.06 0.20 -0.05 -0.04 1.87 1.92 2oc3A1 LYS 182 HB3 -0.04 -0.01 0.13 -0.04 1.79 1.82 2oc3A1 LYS 182 HG2 -0.09 -0.00 -0.04 -0.04 1.46 1.29 2oc3A1 LYS 182 HG3 -0.14 -0.13 -0.30 -0.04 1.46 0.85 2oc3A1 LYS 182 HD2 -0.07 0.04 -0.07 -0.04 1.69 1.55 2oc3A1 LYS 182 HD3 -0.05 0.00 -0.03 -0.04 1.68 1.56 2oc3A1 LYS 182 HE2 -0.08 -0.01 -0.04 -0.04 2.99 2.82 2oc3A1 LYS 182 HE3 -0.10 -0.01 -0.05 -0.04 2.99 2.78 2oc3A1 GLU 183 H 0.01 0.39 -0.39 -0.55 8.60 8.07 2oc3A1 GLU 183 HA 0.12 0.12 0.84 -0.75 4.29 4.62 2oc3A1 GLU 183 HB2 0.22 0.02 -0.01 -0.04 2.09 2.28 2oc3A1 GLU 183 HB3 0.53 0.10 0.07 -0.04 1.99 2.65 2oc3A1 GLU 183 HG2 0.40 -0.01 -0.29 -0.04 2.34 2.40 2oc3A1 GLU 183 HG3 0.17 -0.01 0.05 -0.04 2.34 2.50 2oc3A1 SER 184 H 0.13 0.22 0.18 -0.55 8.46 8.45 2oc3A1 SER 184 HA 0.25 0.35 1.10 -0.75 4.49 5.44 2oc3A1 SER 184 HB2 0.07 -0.02 0.05 -0.04 3.95 4.01 2oc3A1 SER 184 HB3 0.08 -0.00 -0.06 -0.04 3.93 3.91 2oc3A1 ARG 185 H 0.24 0.67 0.36 -0.55 8.46 9.18 2oc3A1 ARG 185 HA 0.02 0.16 0.97 -0.75 4.34 4.74 2oc3A1 ARG 185 HB2 0.05 -0.04 -0.01 -0.04 1.90 1.86 2oc3A1 ARG 185 HB3 -0.07 0.16 -0.03 -0.04 1.80 1.82 2oc3A1 ARG 185 HG2 -0.17 0.03 -0.06 -0.04 1.67 1.43 2oc3A1 ARG 185 HG3 -0.20 -0.09 -0.29 -0.04 1.67 1.05 2oc3A1 ARG 185 HD2 -1.00 -0.02 -0.08 -0.04 3.22 2.07 2oc3A1 ARG 185 HD3 -0.44 0.11 -0.04 -0.04 3.22 2.80 2oc3A1 SER 186 H 0.00 0.17 0.20 -0.55 8.46 8.28 2oc3A1 SER 186 HA -0.05 0.25 1.02 -0.75 4.49 4.96 2oc3A1 SER 186 HB2 -0.01 0.03 0.16 -0.04 3.95 4.09 2oc3A1 SER 186 HB3 -0.24 0.00 -0.02 -0.04 3.93 3.63 2oc3A1 VAL 187 H -0.06 0.52 0.28 -0.55 8.24 8.43 2oc3A1 VAL 187 HA 0.07 0.35 0.89 -0.75 4.13 4.69 2oc3A1 VAL 187 HB 0.26 -0.15 -0.03 -0.04 2.12 2.16 2oc3A1 VAL 187 HG13 0.25 -0.01 -0.33 -0.04 0.97 0.83 2oc3A1 VAL 187 HG23 0.21 0.04 -0.31 -0.04 0.95 0.86 2oc3A1 TYR 188 H 0.22 0.74 0.32 -0.55 8.29 9.03 2oc3A1 TYR 188 HA 0.06 0.20 1.12 -0.75 4.56 5.19 2oc3A1 TYR 188 HB2 0.03 0.10 0.20 -0.04 3.06 3.35 2oc3A1 TYR 188 HB3 0.02 -0.06 -0.00 -0.04 2.98 2.89 2oc3A1 TYR 188 HD2 0.02 0.10 -0.03 -0.04 7.15 7.19 2oc3A1 TYR 188 HE2 0.02 -0.00 -0.05 -0.04 6.85 6.77 2oc3A1 GLN 189 H 0.10 0.64 0.36 -0.55 8.47 9.03 2oc3A1 GLN 189 HA 0.11 0.26 1.06 -0.75 4.36 5.04 2oc3A1 GLN 189 HB2 0.20 0.03 -0.09 -0.04 2.15 2.25 2oc3A1 GLN 189 HB3 -0.02 -0.10 0.13 -0.04 2.02 1.99 2oc3A1 GLN 189 HG2 -0.03 0.13 -0.25 -0.04 2.40 2.20 2oc3A1 GLN 189 HG3 0.25 0.01 -0.11 -0.04 2.39 2.50 2oc3A1 GLN 189 HE21 -1.55 -0.06 -0.11 -0.04 6.97 5.22 2oc3A1 GLN 189 HE22 -0.06 0.04 -0.14 -0.04 7.69 7.49 2oc3A1 LEU 190 H 0.02 0.84 0.43 -0.55 8.37 9.11 2oc3A1 LEU 190 HA -0.10 0.29 1.21 -0.75 4.35 5.00 2oc3A1 LEU 190 HB2 0.00 0.03 0.25 -0.04 1.64 1.89 2oc3A1 LEU 190 HB3 -0.02 -0.08 0.04 -0.04 1.64 1.54 2oc3A1 LEU 190 HG 0.01 -0.02 -0.15 -0.04 1.64 1.43 2oc3A1 LEU 190 HD13 0.01 0.04 -0.06 -0.04 0.93 0.88 2oc3A1 LEU 190 HD23 -0.04 -0.00 -0.04 -0.04 0.89 0.76 2oc3A1 GLN 191 H -0.21 0.62 0.36 -0.55 8.47 8.69 2oc3A1 GLN 191 HA -0.12 0.27 1.12 -0.75 4.36 4.88 2oc3A1 GLN 191 HB2 -0.42 -0.00 -0.11 -0.04 2.15 1.58 2oc3A1 GLN 191 HB3 -0.37 -0.13 0.09 -0.04 2.02 1.57 2oc3A1 GLN 191 HG2 -0.12 0.13 -0.28 -0.04 2.40 2.09 2oc3A1 GLN 191 HG3 -0.18 0.02 0.05 -0.04 2.39 2.24 2oc3A1 GLN 191 HE21 0.04 -0.19 0.05 -0.04 6.97 6.83 2oc3A1 GLN 191 HE22 -0.00 0.48 0.20 -0.04 7.69 8.32 2oc3A1 TYR 192 H 0.10 0.70 0.38 -0.55 8.29 8.92 2oc3A1 TYR 192 HA 0.04 0.15 0.84 -0.75 4.56 4.83 2oc3A1 TYR 192 HB2 0.10 0.05 0.15 -0.04 3.06 3.32 2oc3A1 TYR 192 HB3 0.14 -0.06 0.18 -0.04 2.98 3.20 2oc3A1 TYR 192 HD2 0.22 -0.06 -0.13 -0.04 7.15 7.14 2oc3A1 TYR 192 HE2 0.10 -0.05 -0.21 -0.04 6.85 6.65 2oc3A1 MET 193 H -0.24 0.59 0.32 -0.55 8.47 8.60 2oc3A1 MET 193 HA 0.08 0.19 0.40 -0.75 4.52 4.43 2oc3A1 MET 193 HB2 0.18 0.03 -0.01 -0.04 2.15 2.30 2oc3A1 MET 193 HB3 0.21 -0.00 0.05 -0.04 2.03 2.25 2oc3A1 MET 193 HG2 -0.24 0.12 -0.13 -0.04 2.63 2.35 2oc3A1 MET 193 HG3 -0.46 -0.02 -0.18 -0.04 2.56 1.86 2oc3A1 MET 193 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.03 2oc3A1 SER 194 H 0.27 -0.00 -0.05 -0.55 8.46 8.12 2oc3A1 SER 194 HA 0.17 0.25 0.77 -0.75 4.49 4.92 2oc3A1 SER 194 HB2 0.10 0.01 0.10 -0.04 3.95 4.12 2oc3A1 SER 194 HB3 0.10 0.09 -0.17 -0.04 3.93 3.90 2oc3A1 TRP 195 H 0.57 0.09 -0.17 -0.55 7.97 7.90 2oc3A1 TRP 195 HA 0.04 0.04 0.41 -0.75 4.62 4.36 2oc3A1 TRP 195 HB2 -0.06 -0.08 0.02 -0.04 3.23 3.07 2oc3A1 TRP 195 HB3 -0.00 0.03 -0.00 -0.04 3.23 3.21 2oc3A1 TRP 195 HD1 -0.08 0.33 -0.28 -0.04 7.22 7.15 2oc3A1 TRP 195 HE1 -0.16 0.07 0.05 -0.04 10.20 10.12 2oc3A1 TRP 195 HE3 -0.93 -0.03 0.01 -0.04 7.59 6.60 2oc3A1 TRP 195 HZ2 -0.18 -0.05 0.02 -0.04 7.44 7.19 2oc3A1 TRP 195 HZ3 -0.31 0.00 0.01 -0.04 7.13 6.79 2oc3A1 TRP 195 HH2 0.05 -0.00 0.02 -0.04 7.19 7.22 2oc3A1 PRO 196 HA 0.10 0.04 0.24 -0.51 4.44 4.30 2oc3A1 PRO 196 HB2 0.01 0.15 -0.19 -0.04 2.28 2.20 2oc3A1 PRO 196 HB3 -0.02 0.01 0.01 -0.04 2.02 1.98 2oc3A1 PRO 196 HG2 -0.14 0.08 -0.73 -0.04 2.03 1.20 2oc3A1 PRO 196 HG3 -0.21 0.15 -0.34 -0.04 2.03 1.59 2oc3A1 PRO 196 HD2 -0.87 -0.03 -0.02 -0.04 3.68 2.72 2oc3A1 PRO 196 HD3 -0.24 0.14 0.07 -0.04 3.65 3.58 2oc3A1 ASP 197 H 0.07 0.10 0.12 -0.55 8.40 8.14 2oc3A1 ASP 197 HA 0.09 0.07 0.35 -0.75 4.63 4.39 2oc3A1 ARG 198 H 0.04 0.10 -0.13 -0.55 8.46 7.92 2oc3A1 ARG 198 HA 0.04 0.14 0.81 -0.75 4.34 4.58 2oc3A1 GLY 199 H 0.03 0.09 0.07 -0.55 8.43 8.07 2oc3A1 GLY 199 HA2 -0.02 -0.07 0.27 -0.51 4.01 3.68 2oc3A1 GLY 199 HA3 -0.05 0.15 0.58 -0.51 4.01 4.18 2oc3A1 VAL 200 H -0.20 0.23 0.16 -0.55 8.24 7.89 2oc3A1 VAL 200 HA -0.67 0.17 0.76 -0.75 4.13 3.63 2oc3A1 VAL 200 HB -1.39 0.03 0.06 -0.04 2.12 0.79 2oc3A1 VAL 200 HG13 -0.08 -0.02 -0.34 -0.04 0.97 0.48 2oc3A1 VAL 200 HG23 -0.25 0.05 -0.09 -0.04 0.95 0.61 2oc3A1 PRO 201 HA -0.37 0.10 0.52 -0.51 4.44 4.17 2oc3A1 PRO 201 HB2 -0.38 0.09 -0.03 -0.04 2.28 1.91 2oc3A1 PRO 201 HB3 -0.19 -0.03 0.11 -0.04 2.02 1.87 2oc3A1 PRO 201 HG2 -1.29 0.01 0.05 -0.04 2.03 0.76 2oc3A1 PRO 201 HG3 -1.12 0.05 0.05 -0.04 2.03 0.97 2oc3A1 PRO 201 HD2 -2.41 0.08 0.15 -0.04 3.68 1.46 2oc3A1 PRO 201 HD3 -2.70 0.15 0.19 -0.04 3.65 1.25 2oc3A1 SER 202 H -0.12 0.09 0.18 -0.55 8.46 8.07 2oc3A1 SER 202 HA -0.07 0.00 0.36 -0.75 4.49 4.03 2oc3A1 SER 202 HB2 -0.03 0.00 0.06 -0.04 3.95 3.94 2oc3A1 SER 202 HB3 -0.05 0.00 0.14 -0.04 3.93 3.98 2oc3A1 SER 203 H -0.04 0.14 -0.13 -0.55 8.46 7.88 2oc3A1 SER 203 HA 0.02 0.26 0.42 -0.75 4.49 4.44 2oc3A1 SER 203 HB2 -0.07 0.11 0.15 -0.04 3.95 4.11 2oc3A1 SER 203 HB3 -0.04 0.11 -0.17 -0.04 3.93 3.79 2oc3A1 PRO 204 HA -0.05 0.09 0.57 -0.51 4.44 4.54 2oc3A1 PRO 204 HB2 -0.29 0.08 -0.08 -0.04 2.28 1.94 2oc3A1 PRO 204 HB3 -0.56 0.04 0.08 -0.04 2.02 1.54 2oc3A1 PRO 204 HG2 -0.74 0.17 -0.12 -0.04 2.03 1.30 2oc3A1 PRO 204 HG3 -0.82 0.07 -0.06 -0.04 2.03 1.18 2oc3A1 PRO 204 HD2 -0.36 0.14 0.15 -0.04 3.68 3.56 2oc3A1 PRO 204 HD3 -0.51 0.19 0.14 -0.04 3.65 3.43 2oc3A1 ASP 205 H -0.13 0.12 -0.38 -0.55 8.40 7.46 2oc3A1 ASP 205 HA -0.05 0.15 0.17 -0.75 4.63 4.15 2oc3A1 ASP 205 HB2 -0.26 -0.06 0.03 -0.04 2.71 2.37 2oc3A1 ASP 205 HB3 -0.03 0.08 -0.04 -0.04 2.70 2.67 2oc3A1 HIS 206 H -0.05 0.12 -0.18 -0.55 8.41 7.75 2oc3A1 HIS 206 HA 0.04 0.14 0.42 -0.75 4.63 4.48 2oc3A1 HIS 206 HB2 0.07 0.02 0.03 -0.04 3.26 3.34 2oc3A1 HIS 206 HB3 -0.02 -0.02 -0.04 -0.04 3.20 3.08 2oc3A1 HIS 206 HD2 0.01 0.09 -0.22 -0.04 6.97 6.80 2oc3A1 HIS 206 HE1 -0.00 0.06 0.01 -0.04 7.75 7.77 2oc3A1 MET 207 H 0.26 0.11 -0.23 -0.55 8.47 8.06 2oc3A1 MET 207 HA 0.37 0.05 0.51 -0.75 4.52 4.70 2oc3A1 MET 207 HB2 0.25 -0.05 0.07 -0.04 2.15 2.39 2oc3A1 MET 207 HB3 0.11 0.12 0.08 -0.04 2.03 2.30 2oc3A1 MET 207 HG2 0.11 0.04 -0.26 -0.04 2.63 2.48 2oc3A1 MET 207 HG3 0.22 -0.02 0.00 -0.04 2.56 2.72 2oc3A1 MET 207 HE3 -0.24 0.01 -0.06 -0.04 2.10 1.76 2oc3A1 LEU 208 H 0.04 0.59 -0.14 -0.55 8.37 8.32 2oc3A1 LEU 208 HA 0.01 0.03 0.47 -0.75 4.35 4.11 2oc3A1 LEU 208 HB2 -0.00 0.10 0.10 -0.04 1.64 1.80 2oc3A1 LEU 208 HB3 -0.00 0.02 -0.07 -0.04 1.64 1.55 2oc3A1 LEU 208 HG -0.09 -0.03 0.01 -0.04 1.64 1.48 2oc3A1 LEU 208 HD13 -0.08 0.01 -0.08 -0.04 0.93 0.74 2oc3A1 LEU 208 HD23 -0.05 0.01 -0.02 -0.04 0.89 0.79 2oc3A1 ALA 209 H 0.09 0.44 -0.17 -0.55 8.40 8.21 2oc3A1 ALA 209 HA 0.03 0.06 0.44 -0.75 4.34 4.11 2oc3A1 ALA 209 HB3 0.06 0.04 0.08 -0.04 1.41 1.54 2oc3A1 MET 210 H 0.10 0.39 -0.31 -0.55 8.47 8.10 2oc3A1 MET 210 HA 0.03 0.00 0.38 -0.75 4.52 4.18 2oc3A1 MET 210 HB2 0.13 -0.03 0.07 -0.04 2.15 2.28 2oc3A1 MET 210 HB3 0.15 0.17 0.15 -0.04 2.03 2.46 2oc3A1 MET 210 HG2 0.07 0.03 -0.21 -0.04 2.63 2.48 2oc3A1 MET 210 HG3 0.05 -0.04 -0.07 -0.04 2.56 2.46 2oc3A1 MET 210 HE3 0.05 -0.00 -0.22 -0.04 2.10 1.89 2oc3A1 VAL 211 H 0.06 0.48 -0.11 -0.55 8.24 8.12 2oc3A1 VAL 211 HA 0.04 0.03 0.47 -0.75 4.13 3.92 2oc3A1 VAL 211 HB 0.03 0.08 0.13 -0.04 2.12 2.32 2oc3A1 VAL 211 HG13 0.03 0.00 -0.15 -0.04 0.97 0.81 2oc3A1 VAL 211 HG23 0.05 0.00 -0.01 -0.04 0.95 0.95 2oc3A1 GLU 212 H 0.02 0.65 -0.11 -0.55 8.60 8.62 2oc3A1 GLU 212 HA 0.00 0.04 0.36 -0.75 4.29 3.94 2oc3A1 GLU 212 HB2 0.01 0.05 0.15 -0.04 2.09 2.25 2oc3A1 GLU 212 HB3 -0.00 -0.02 -0.01 -0.04 1.99 1.92 2oc3A1 GLU 212 HG2 0.00 -0.01 -0.00 -0.04 2.34 2.29 2oc3A1 GLU 212 HG3 0.01 0.07 0.04 -0.04 2.34 2.42 2oc3A1 GLU 213 H 0.00 0.56 -0.18 -0.55 8.60 8.43 2oc3A1 GLU 213 HA -0.03 0.04 0.50 -0.75 4.29 4.04 2oc3A1 GLU 213 HB2 -0.02 -0.00 0.09 -0.04 2.09 2.11 2oc3A1 GLU 213 HB3 -0.02 0.07 0.12 -0.04 1.99 2.13 2oc3A1 GLU 213 HG2 -0.05 -0.06 -0.06 -0.04 2.34 2.13 2oc3A1 GLU 213 HG3 -0.07 0.02 -0.24 -0.04 2.34 2.00 2oc3A1 ALA 214 H 0.00 0.57 -0.12 -0.55 8.40 8.31 2oc3A1 ALA 214 HA -0.01 -0.01 0.39 -0.75 4.34 3.95 2oc3A1 ALA 214 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 2oc3A1 ARG 215 H 0.00 0.50 -0.28 -0.55 8.46 8.12 2oc3A1 ARG 215 HA -0.01 0.07 0.52 -0.75 4.34 4.18 2oc3A1 ARG 215 HB2 -0.00 0.10 0.13 -0.04 1.90 2.08 2oc3A1 ARG 215 HB3 -0.01 -0.02 -0.02 -0.04 1.80 1.71 2oc3A1 ARG 215 HG2 0.03 -0.04 -0.01 -0.04 1.67 1.61 2oc3A1 ARG 215 HG3 0.01 -0.06 -0.03 -0.04 1.67 1.55 2oc3A1 ARG 215 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2oc3A1 ARG 215 HD3 -0.00 0.06 0.05 -0.04 3.22 3.28 2oc3A1 ARG 216 H -0.03 0.40 -0.13 -0.55 8.46 8.14 2oc3A1 ARG 216 HA -0.04 0.03 0.53 -0.75 4.34 4.11 2oc3A1 ARG 216 HB2 -0.06 0.07 0.17 -0.04 1.90 2.04 2oc3A1 ARG 216 HB3 -0.06 -0.05 -0.00 -0.04 1.80 1.65 2oc3A1 ARG 216 HG2 -0.03 -0.03 0.04 -0.04 1.67 1.61 2oc3A1 ARG 216 HG3 -0.03 0.19 0.07 -0.04 1.67 1.86 2oc3A1 ARG 216 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 2oc3A1 ARG 216 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.10 2oc3A1 LEU 217 H -0.09 0.49 -0.16 -0.55 8.37 8.07 2oc3A1 LEU 217 HA -0.18 0.01 0.42 -0.75 4.35 3.85 2oc3A1 LEU 217 HB2 -0.11 0.07 0.07 -0.04 1.64 1.64 2oc3A1 LEU 217 HB3 -0.29 -0.02 -0.01 -0.04 1.64 1.27 2oc3A1 LEU 217 HG -0.21 0.09 0.03 -0.04 1.64 1.50 2oc3A1 LEU 217 HD13 -0.21 -0.04 -0.11 -0.04 0.93 0.53 2oc3A1 LEU 217 HD23 -0.87 -0.02 -0.04 -0.04 0.89 -0.08 2oc3A1 GLN 218 H -0.03 0.41 -0.18 -0.55 8.47 8.12 2oc3A1 GLN 218 HA 0.01 -0.04 0.45 -0.75 4.36 4.02 2oc3A1 GLN 218 HB2 0.00 -0.10 0.09 -0.04 2.15 2.10 2oc3A1 GLN 218 HB3 -0.01 0.02 0.17 -0.04 2.02 2.16 2oc3A1 GLN 218 HG2 -0.02 -0.14 -0.04 -0.04 2.40 2.16 2oc3A1 GLN 218 HG3 -0.02 0.29 -0.31 -0.04 2.39 2.31 2oc3A1 GLN 218 HE21 -0.02 0.01 -0.07 -0.04 6.97 6.85 2oc3A1 GLN 218 HE22 -0.03 0.15 -0.10 -0.04 7.69 7.67 2oc3A1 GLY 219 H -0.03 0.29 -0.24 -0.55 8.43 7.90 2oc3A1 GLY 219 HA2 -0.02 -0.04 0.29 -0.51 4.01 3.73 2oc3A1 GLY 219 HA3 -0.02 -0.01 0.41 -0.51 4.01 3.88 2oc3A1 SER 220 H -0.02 -0.01 0.18 -0.55 8.46 8.07 2oc3A1 SER 220 HA -0.02 0.08 0.62 -0.75 4.49 4.42 2oc3A1 GLY 221 H -0.03 -0.01 0.10 -0.55 8.43 7.95 2oc3A1 GLY 221 HA2 -0.02 -0.05 0.38 -0.51 4.01 3.81 2oc3A1 GLY 221 HA3 -0.02 0.21 0.64 -0.51 4.01 4.33 2oc3A1 PRO 222 HA -0.05 0.10 0.14 -0.51 4.44 4.12 2oc3A1 PRO 222 HB2 -0.03 0.02 0.03 -0.04 2.28 2.25 2oc3A1 PRO 222 HB3 -0.03 -0.06 0.05 -0.04 2.02 1.94 2oc3A1 PRO 222 HG2 -0.02 0.11 -0.07 -0.04 2.03 2.01 2oc3A1 PRO 222 HG3 -0.02 -0.02 0.04 -0.04 2.03 2.00 2oc3A1 PRO 222 HD2 -0.02 0.16 0.14 -0.04 3.68 3.92 2oc3A1 PRO 222 HD3 -0.02 0.03 0.22 -0.04 3.65 3.83 2oc3A1 GLU 223 H -0.02 0.06 -0.23 -0.55 8.60 7.87 2oc3A1 GLU 223 HA 0.01 0.07 0.42 -0.75 4.29 4.03 2oc3A1 GLU 223 HB2 -0.01 -0.05 0.03 -0.04 2.09 2.02 2oc3A1 GLU 223 HB3 0.01 0.12 -0.13 -0.04 1.99 1.95 2oc3A1 GLU 223 HG2 -0.02 0.16 0.10 -0.04 2.34 2.54 2oc3A1 GLU 223 HG3 -0.00 -0.08 0.04 -0.04 2.34 2.25 2oc3A1 PRO 224 HA -0.08 0.17 0.43 -0.51 4.44 4.46 2oc3A1 PRO 224 HB2 0.02 -0.07 -0.28 -0.04 2.28 1.91 2oc3A1 PRO 224 HB3 0.04 0.20 -0.12 -0.04 2.02 2.10 2oc3A1 PRO 224 HG2 0.05 -0.08 -0.07 -0.04 2.03 1.89 2oc3A1 PRO 224 HG3 0.12 -0.04 -0.02 -0.04 2.03 2.05 2oc3A1 PRO 224 HD2 0.09 0.29 0.18 -0.04 3.68 4.20 2oc3A1 PRO 224 HD3 0.06 0.12 0.22 -0.04 3.65 4.02 2oc3A1 LEU 225 H -0.07 0.48 0.34 -0.55 8.37 8.57 2oc3A1 LEU 225 HA 0.03 0.13 0.81 -0.75 4.35 4.56 2oc3A1 LEU 225 HB2 0.18 -0.06 0.15 -0.04 1.64 1.87 2oc3A1 LEU 225 HB3 0.10 -0.06 -0.05 -0.04 1.64 1.60 2oc3A1 LEU 225 HG -0.01 0.14 0.09 -0.04 1.64 1.81 2oc3A1 LEU 225 HD13 0.17 -0.04 -0.05 -0.04 0.93 0.97 2oc3A1 LEU 225 HD23 0.04 0.00 -0.01 -0.04 0.89 0.88 2oc3A1 CYS 226 H 0.02 0.58 0.32 -0.55 8.50 8.88 2oc3A1 CYS 226 HA -0.03 0.19 0.88 -0.75 4.58 4.87 2oc3A1 CYS 226 HB2 -0.11 0.05 0.00 -0.04 2.97 2.87 2oc3A1 CYS 226 HB3 -0.04 -0.05 0.23 -0.04 2.97 3.08 2oc3A1 VAL 227 H 0.02 0.86 0.40 -0.55 8.24 8.97 2oc3A1 VAL 227 HA 0.03 0.22 1.04 -0.75 4.13 4.66 2oc3A1 VAL 227 HB -0.00 -0.01 0.07 -0.04 2.12 2.14 2oc3A1 VAL 227 HG13 -0.05 -0.04 -0.06 -0.04 0.97 0.77 2oc3A1 VAL 227 HG23 0.08 0.02 -0.26 -0.04 0.95 0.75 2oc3A1 HIS 228 H -0.11 0.67 0.43 -0.55 8.41 8.85 2oc3A1 HIS 228 HA -0.04 0.13 0.77 -0.75 4.63 4.73 2oc3A1 HIS 228 HB2 -0.01 0.13 -0.18 -0.04 3.26 3.16 2oc3A1 HIS 228 HB3 0.02 0.02 -0.35 -0.04 3.20 2.85 2oc3A1 HIS 228 HD2 0.12 0.02 -0.24 -0.04 6.97 6.83 2oc3A1 HIS 228 HE1 0.21 -0.03 -0.14 -0.04 7.75 7.74 2oc3A1 CYS 229 H 0.05 0.17 0.05 -0.55 8.50 8.22 2oc3A1 CYS 229 HA -0.12 0.09 0.32 -0.75 4.58 4.12 2oc3A1 CYS 229 HB2 -0.19 0.09 0.15 -0.04 2.97 2.99 2oc3A1 CYS 229 HB3 -0.25 0.10 -0.00 -0.04 2.97 2.78 2oc3A1 SER 230 H -0.02 0.05 0.16 -0.55 8.46 8.10 2oc3A1 SER 230 HA 0.11 0.41 1.02 -0.75 4.49 5.28 2oc3A1 SER 230 HB2 0.08 0.02 0.15 -0.04 3.95 4.16 2oc3A1 SER 230 HB3 0.10 -0.20 0.23 -0.04 3.93 4.02 2oc3A1 ALA 231 H 0.04 -0.01 0.16 -0.55 8.40 8.05 2oc3A1 ALA 231 HA 0.28 0.28 0.78 -0.75 4.34 4.93 2oc3A1 ALA 231 HB3 -0.12 -0.01 0.05 -0.04 1.41 1.29 2oc3A1 GLY 232 H -0.01 -0.21 -0.17 -0.55 8.43 7.49 2oc3A1 GLY 232 HA2 -0.02 -0.11 0.20 -0.51 4.01 3.57 2oc3A1 GLY 232 HA3 -0.01 0.35 0.23 -0.51 4.01 4.06 2oc3A1 CYS 233 H -0.08 -0.24 -0.09 -0.55 8.50 7.54 2oc3A1 CYS 233 HA -0.06 0.42 0.60 -0.75 4.58 4.78 2oc3A1 CYS 233 HB2 -0.07 -0.27 0.02 -0.04 2.97 2.61 2oc3A1 CYS 233 HB3 -0.05 0.20 -0.20 -0.04 2.97 2.88 2oc3A1 GLY 234 H -0.10 0.08 0.14 -0.55 8.43 8.01 2oc3A1 GLY 234 HA2 -0.04 0.10 0.47 -0.51 4.01 4.03 2oc3A1 GLY 234 HA3 -0.09 0.07 0.44 -0.51 4.01 3.93 2oc3A1 ARG 235 H -0.29 0.11 0.13 -0.55 8.46 7.86 2oc3A1 ARG 235 HA -0.41 0.11 0.50 -0.75 4.34 3.78 2oc3A1 ARG 235 HB2 -0.56 -0.07 0.12 -0.04 1.90 1.35 2oc3A1 ARG 235 HB3 -1.14 0.10 0.09 -0.04 1.80 0.81 2oc3A1 ARG 235 HG2 -1.77 0.04 0.08 -0.04 1.67 -0.02 2oc3A1 ARG 235 HG3 -0.63 -0.14 0.14 -0.04 1.67 1.01 2oc3A1 ARG 235 HD2 -0.70 0.04 0.17 -0.04 3.22 2.69 2oc3A1 ARG 235 HD3 -1.96 0.05 0.11 -0.04 3.22 1.38 2oc3A1 THR 236 H -0.20 -0.08 -0.42 -0.55 8.28 7.04 2oc3A1 THR 236 HA -0.13 0.11 0.22 -0.75 4.39 3.83 2oc3A1 THR 236 HB -0.09 -0.04 -0.55 -0.04 4.32 3.59 2oc3A1 THR 236 HG23 -0.07 0.07 -0.29 -0.04 1.22 0.89 2oc3A1 GLY 237 H -0.09 0.34 -0.45 -0.55 8.43 7.68 2oc3A1 GLY 237 HA2 -0.10 0.11 0.37 -0.51 4.01 3.88 2oc3A1 GLY 237 HA3 -0.06 -0.02 0.31 -0.51 4.01 3.73 2oc3A1 VAL 238 H -0.05 0.37 -0.18 -0.55 8.24 7.83 2oc3A1 VAL 238 HA 0.03 0.03 0.43 -0.75 4.13 3.86 2oc3A1 VAL 238 HB 0.10 0.11 0.20 -0.04 2.12 2.49 2oc3A1 VAL 238 HG13 0.29 -0.01 -0.14 -0.04 0.97 1.07 2oc3A1 VAL 238 HG23 0.18 0.03 0.04 -0.04 0.95 1.16 2oc3A1 LEU 239 H -0.05 0.53 -0.10 -0.55 8.37 8.20 2oc3A1 LEU 239 HA 0.01 -0.02 0.33 -0.75 4.35 3.93 2oc3A1 LEU 239 HB2 -0.07 0.11 0.08 -0.04 1.64 1.72 2oc3A1 LEU 239 HB3 -0.02 0.03 -0.09 -0.04 1.64 1.52 2oc3A1 LEU 239 HG -0.02 0.02 0.01 -0.04 1.64 1.61 2oc3A1 LEU 239 HD13 -0.03 -0.01 -0.14 -0.04 0.93 0.72 2oc3A1 LEU 239 HD23 0.10 -0.02 -0.05 -0.04 0.89 0.89 2oc3A1 CYS 240 H -0.15 0.58 -0.18 -0.55 8.50 8.20 2oc3A1 CYS 240 HA -0.47 0.06 0.35 -0.75 4.58 3.77 2oc3A1 CYS 240 HB2 -0.28 0.03 0.04 -0.04 2.97 2.72 2oc3A1 CYS 240 HB3 -0.76 0.00 -0.06 -0.04 2.97 2.12 2oc3A1 THR 241 H -0.12 0.51 -0.27 -0.55 8.28 7.85 2oc3A1 THR 241 HA -0.09 0.05 0.36 -0.75 4.39 3.95 2oc3A1 THR 241 HB -0.06 0.05 0.12 -0.04 4.32 4.39 2oc3A1 THR 241 HG23 -0.06 -0.03 -0.10 -0.04 1.22 0.98 2oc3A1 VAL 242 H -0.05 0.61 -0.10 -0.55 8.24 8.15 2oc3A1 VAL 242 HA -0.05 -0.00 0.39 -0.75 4.13 3.70 2oc3A1 VAL 242 HB -0.02 0.11 0.12 -0.04 2.12 2.29 2oc3A1 VAL 242 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.72 2oc3A1 VAL 242 HG23 -0.08 0.03 0.01 -0.04 0.95 0.87 2oc3A1 ASP 243 H -0.01 0.55 -0.21 -0.55 8.40 8.18 2oc3A1 ASP 243 HA 0.05 0.02 0.36 -0.75 4.63 4.30 2oc3A1 ASP 243 HB2 0.09 -0.01 0.06 -0.04 2.71 2.81 2oc3A1 ASP 243 HB3 0.12 0.09 0.08 -0.04 2.70 2.95 2oc3A1 TYR 244 H 0.15 0.67 -0.10 -0.55 8.29 8.46 2oc3A1 TYR 244 HA 0.14 -0.03 0.50 -0.75 4.56 4.42 2oc3A1 TYR 244 HB2 0.05 0.11 0.12 -0.04 3.06 3.30 2oc3A1 TYR 244 HB3 0.01 0.05 0.16 -0.04 2.98 3.15 2oc3A1 TYR 244 HD2 0.15 0.02 -0.13 -0.04 7.15 7.15 2oc3A1 TYR 244 HE2 0.10 0.06 -0.23 -0.04 6.85 6.73 2oc3A1 VAL 245 H 0.17 0.66 -0.12 -0.55 8.24 8.40 2oc3A1 VAL 245 HA 0.09 0.01 0.41 -0.75 4.13 3.90 2oc3A1 VAL 245 HB -0.01 0.08 0.11 -0.04 2.12 2.25 2oc3A1 VAL 245 HG13 -0.14 -0.02 -0.08 -0.04 0.97 0.69 2oc3A1 VAL 245 HG23 0.21 0.03 0.01 -0.04 0.95 1.16 2oc3A1 ARG 246 H 0.02 0.60 -0.18 -0.55 8.46 8.35 2oc3A1 ARG 246 HA 0.01 -0.00 0.42 -0.75 4.34 4.01 2oc3A1 ARG 246 HB2 -0.00 0.02 0.10 -0.04 1.90 1.97 2oc3A1 ARG 246 HB3 0.01 0.11 0.12 -0.04 1.80 2.00 2oc3A1 ARG 246 HG2 -0.00 0.02 -0.15 -0.04 1.67 1.50 2oc3A1 ARG 246 HG3 -0.00 -0.04 0.04 -0.04 1.67 1.63 2oc3A1 ARG 246 HD2 -0.00 -0.05 -0.04 -0.04 3.22 3.08 2oc3A1 ARG 246 HD3 0.01 0.00 -0.10 -0.04 3.22 3.08 2oc3A1 GLN 247 H -0.01 0.59 -0.18 -0.55 8.47 8.32 2oc3A1 GLN 247 HA -0.05 0.04 0.48 -0.75 4.36 4.08 2oc3A1 GLN 247 HB2 -0.11 0.09 0.19 -0.04 2.15 2.27 2oc3A1 GLN 247 HB3 -0.09 -0.06 0.03 -0.04 2.02 1.85 2oc3A1 GLN 247 HG2 0.02 0.26 0.07 -0.04 2.40 2.71 2oc3A1 GLN 247 HG3 -0.01 -0.07 0.00 -0.04 2.39 2.27 2oc3A1 GLN 247 HE21 -0.03 0.04 -0.02 -0.04 6.97 6.91 2oc3A1 GLN 247 HE22 -0.05 -0.04 -0.01 -0.04 7.69 7.55 2oc3A1 LEU 248 H -0.13 0.51 -0.16 -0.55 8.37 8.05 2oc3A1 LEU 248 HA -0.13 0.04 0.36 -0.75 4.35 3.87 2oc3A1 LEU 248 HB2 -0.14 0.12 0.08 -0.04 1.64 1.66 2oc3A1 LEU 248 HB3 -0.16 -0.02 -0.30 -0.04 1.64 1.12 2oc3A1 LEU 248 HG -0.27 0.12 0.03 -0.04 1.64 1.47 2oc3A1 LEU 248 HD13 0.13 -0.02 -0.03 -0.04 0.93 0.97 2oc3A1 LEU 248 HD23 -0.14 0.04 0.01 -0.04 0.89 0.76 2oc3A1 LEU 249 H -0.07 0.53 -0.24 -0.55 8.37 8.05 2oc3A1 LEU 249 HA -0.16 -0.05 0.31 -0.75 4.35 3.70 2oc3A1 LEU 249 HB2 0.03 0.01 0.07 -0.04 1.64 1.70 2oc3A1 LEU 249 HB3 -0.01 0.13 0.18 -0.04 1.64 1.89 2oc3A1 LEU 249 HG -0.05 0.01 -0.15 -0.04 1.64 1.42 2oc3A1 LEU 249 HD13 -0.27 -0.02 0.00 -0.04 0.93 0.60 2oc3A1 LEU 249 HD23 0.11 0.01 -0.08 -0.04 0.89 0.89 2oc3A1 LEU 250 H -0.05 0.58 -0.10 -0.55 8.37 8.25 2oc3A1 LEU 250 HA -0.04 0.04 0.33 -0.75 4.35 3.92 2oc3A1 LEU 250 HB2 -0.04 0.07 0.10 -0.04 1.64 1.73 2oc3A1 LEU 250 HB3 -0.03 -0.04 0.06 -0.04 1.64 1.59 2oc3A1 LEU 250 HG -0.02 0.12 0.09 -0.04 1.64 1.78 2oc3A1 LEU 250 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.79 2oc3A1 LEU 250 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 2oc3A1 THR 251 H -0.07 0.37 -0.39 -0.55 8.28 7.64 2oc3A1 THR 251 HA -0.05 0.13 0.75 -0.75 4.39 4.47 2oc3A1 THR 251 HB -0.06 -0.06 0.14 -0.04 4.32 4.31 2oc3A1 THR 251 HG23 -0.06 -0.01 -0.02 -0.04 1.22 1.09 2oc3A1 GLN 252 H -0.08 0.38 -0.41 -0.55 8.47 7.82 2oc3A1 GLN 252 HA -0.09 0.03 0.32 -0.75 4.36 3.87 2oc3A1 GLN 252 HB2 -0.05 0.13 0.05 -0.04 2.15 2.24 2oc3A1 GLN 252 HB3 -0.06 -0.07 0.18 -0.04 2.02 2.03 2oc3A1 GLN 252 HG2 -0.05 0.03 -0.41 -0.04 2.40 1.93 2oc3A1 GLN 252 HG3 -0.04 -0.06 -0.08 -0.04 2.39 2.17 2oc3A1 GLN 252 HE21 -0.06 -0.08 0.04 -0.04 6.97 6.84 2oc3A1 GLN 252 HE22 -0.05 0.15 -0.02 -0.04 7.69 7.73 2oc3A1 MET 253 H -0.10 0.61 -0.13 -0.55 8.47 8.31 2oc3A1 MET 253 HA -0.06 0.18 0.68 -0.75 4.52 4.57 2oc3A1 MET 253 HB2 -0.08 -0.01 0.06 -0.04 2.15 2.07 2oc3A1 MET 253 HB3 -0.05 -0.06 0.15 -0.04 2.03 2.03 2oc3A1 MET 253 HG2 -0.05 0.31 -0.31 -0.04 2.63 2.53 2oc3A1 MET 253 HG3 -0.05 -0.06 -0.05 -0.04 2.56 2.36 2oc3A1 MET 253 HE3 -0.02 -0.02 -0.01 -0.04 2.10 2.01 2oc3A1 ILE 254 H -0.15 0.17 -0.33 -0.55 8.25 7.40 2oc3A1 ILE 254 HA -0.19 0.13 0.74 -0.75 4.18 4.11 2oc3A1 ILE 254 HB -0.31 -0.05 0.01 -0.04 1.89 1.50 2oc3A1 ILE 254 HG12 -0.28 0.00 -0.40 -0.04 1.49 0.77 2oc3A1 ILE 254 HG13 -0.55 -0.00 -0.12 -0.04 1.21 0.50 2oc3A1 ILE 254 HG23 -0.54 0.02 -0.26 -0.04 0.93 0.11 2oc3A1 ILE 254 HD13 -0.55 0.03 -0.12 -0.04 0.88 0.21 2oc3A1 PRO 255 HA 0.02 0.20 0.47 -0.51 4.44 4.62 2oc3A1 PRO 255 HB2 0.08 -0.09 -0.01 -0.04 2.28 2.21 2oc3A1 PRO 255 HB3 0.05 0.09 0.02 -0.04 2.02 2.13 2oc3A1 PRO 255 HG2 0.18 -0.08 -0.13 -0.04 2.03 1.96 2oc3A1 PRO 255 HG3 0.11 0.09 -0.00 -0.04 2.03 2.19 2oc3A1 PRO 255 HD2 0.22 -0.04 0.17 -0.04 3.68 3.99 2oc3A1 PRO 255 HD3 0.07 0.42 0.20 -0.04 3.65 4.30 2oc3A1 PRO 256 HA 0.08 0.14 0.39 -0.51 4.44 4.55 2oc3A1 PRO 256 HB2 0.05 0.04 -0.00 -0.04 2.28 2.33 2oc3A1 PRO 256 HB3 0.04 0.05 0.11 -0.04 2.02 2.18 2oc3A1 PRO 256 HG2 0.05 -0.00 0.05 -0.04 2.03 2.09 2oc3A1 PRO 256 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 2oc3A1 PRO 256 HD2 0.04 0.08 0.20 -0.04 3.68 3.95 2oc3A1 PRO 256 HD3 0.02 0.19 0.19 -0.04 3.65 4.01 2oc3A1 ASP 257 H 0.10 0.07 -0.35 -0.55 8.40 7.67 2oc3A1 ASP 257 HA 0.12 0.24 0.76 -0.75 4.63 5.00 2oc3A1 ASP 257 HB2 0.07 -0.02 0.11 -0.04 2.71 2.83 2oc3A1 ASP 257 HB3 0.06 0.01 -0.01 -0.04 2.70 2.72 2oc3A1 PHE 258 H 0.28 0.51 -0.48 -0.55 8.34 8.10 2oc3A1 PHE 258 HA 0.07 -0.04 0.39 -0.75 4.62 4.28 2oc3A1 PHE 258 HB2 0.02 0.13 0.03 -0.04 3.15 3.30 2oc3A1 PHE 258 HB3 0.09 0.06 -0.02 -0.04 3.06 3.14 2oc3A1 PHE 258 HD2 -0.29 0.05 -0.10 -0.04 7.28 6.90 2oc3A1 PHE 258 HE2 -0.36 -0.01 -0.11 -0.04 7.38 6.86 2oc3A1 PHE 258 HZ -0.13 -0.04 -0.10 -0.04 7.32 7.01 2oc3A1 SER 259 H -0.50 0.20 0.12 -0.55 8.46 7.73 2oc3A1 SER 259 HA -0.09 0.19 0.88 -0.75 4.49 4.73 2oc3A1 SER 259 HB2 0.01 0.26 -0.06 -0.04 3.95 4.12 2oc3A1 SER 259 HB3 -0.05 0.02 0.17 -0.04 3.93 4.03 2oc3A1 LEU 260 H -0.18 0.29 0.08 -0.55 8.37 8.02 2oc3A1 LEU 260 HA -0.33 0.13 0.51 -0.75 4.35 3.90 2oc3A1 LEU 260 HB2 -0.35 0.10 0.07 -0.04 1.64 1.42 2oc3A1 LEU 260 HB3 -0.23 -0.00 0.07 -0.04 1.64 1.43 2oc3A1 LEU 260 HG -0.29 -0.04 -0.09 -0.04 1.64 1.18 2oc3A1 LEU 260 HD13 -0.12 0.00 -0.01 -0.04 0.93 0.77 2oc3A1 LEU 260 HD23 -1.00 0.02 -0.11 -0.04 0.89 -0.24 2oc3A1 PHE 261 H 0.27 0.14 -0.11 -0.55 8.34 8.09 2oc3A1 PHE 261 HA 0.24 0.06 0.35 -0.75 4.62 4.51 2oc3A1 PHE 261 HB2 0.20 0.03 0.06 -0.04 3.15 3.40 2oc3A1 PHE 261 HB3 0.07 0.01 0.05 -0.04 3.06 3.15 2oc3A1 PHE 261 HD2 0.03 0.01 -0.17 -0.04 7.28 7.11 2oc3A1 PHE 261 HE2 -0.04 0.02 -0.10 -0.04 7.38 7.21 2oc3A1 PHE 261 HZ -0.04 0.05 -0.17 -0.04 7.32 7.12 2oc3A1 ASP 262 H 0.14 0.12 -0.35 -0.55 8.40 7.77 2oc3A1 ASP 262 HA 0.04 0.05 0.28 -0.75 4.63 4.24 2oc3A1 ASP 262 HB2 -0.00 0.14 0.10 -0.04 2.71 2.90 2oc3A1 ASP 262 HB3 0.02 0.05 -0.01 -0.04 2.70 2.72 2oc3A1 VAL 263 H -0.10 0.27 -0.29 -0.55 8.24 7.57 2oc3A1 VAL 263 HA -0.18 0.09 0.40 -0.75 4.13 3.68 2oc3A1 VAL 263 HB -0.10 0.04 0.15 -0.04 2.12 2.17 2oc3A1 VAL 263 HG13 -0.34 -0.00 -0.11 -0.04 0.97 0.48 2oc3A1 VAL 263 HG23 0.07 0.06 0.02 -0.04 0.95 1.06 2oc3A1 VAL 264 H -0.07 0.54 -0.07 -0.55 8.24 8.09 2oc3A1 VAL 264 HA -0.08 0.02 0.36 -0.75 4.13 3.67 2oc3A1 VAL 264 HB 0.04 0.05 0.12 -0.04 2.12 2.29 2oc3A1 VAL 264 HG13 0.08 -0.01 -0.11 -0.04 0.97 0.89 2oc3A1 VAL 264 HG23 0.13 0.01 -0.01 -0.04 0.95 1.04 2oc3A1 LEU 265 H -0.29 0.62 -0.10 -0.55 8.37 8.06 2oc3A1 LEU 265 HA -0.27 -0.02 0.38 -0.75 4.35 3.68 2oc3A1 LEU 265 HB2 -0.59 -0.02 0.09 -0.04 1.64 1.08 2oc3A1 LEU 265 HB3 -0.25 0.09 0.08 -0.04 1.64 1.52 2oc3A1 LEU 265 HG -0.22 0.05 -0.21 -0.04 1.64 1.22 2oc3A1 LEU 265 HD13 -0.21 -0.02 -0.02 -0.04 0.93 0.63 2oc3A1 LEU 265 HD23 -0.07 -0.00 -0.07 -0.04 0.89 0.71 2oc3A1 LYS 266 H -0.18 0.56 -0.22 -0.55 8.42 8.02 2oc3A1 LYS 266 HA -0.24 0.03 0.46 -0.75 4.32 3.82 2oc3A1 LYS 266 HB2 -0.17 0.12 0.17 -0.04 1.87 1.94 2oc3A1 LYS 266 HB3 -0.14 -0.02 0.01 -0.04 1.79 1.60 2oc3A1 LYS 266 HG2 -0.12 -0.06 0.03 -0.04 1.46 1.27 2oc3A1 LYS 266 HG3 -0.10 0.21 0.09 -0.04 1.46 1.63 2oc3A1 MET 267 H -0.18 0.48 -0.16 -0.55 8.47 8.06 2oc3A1 MET 267 HA -0.12 0.00 0.47 -0.75 4.52 4.12 2oc3A1 MET 267 HB2 -0.12 0.17 0.17 -0.04 2.15 2.34 2oc3A1 MET 267 HB3 -0.10 0.00 0.00 -0.04 2.03 1.89 2oc3A1 MET 267 HG2 -0.23 0.06 0.03 -0.04 2.63 2.44 2oc3A1 MET 267 HG3 -0.18 -0.08 -0.11 -0.04 2.56 2.15 2oc3A1 MET 267 HE3 -0.13 0.00 -0.02 -0.04 2.10 1.92 2oc3A1 ARG 268 H -0.15 0.61 -0.10 -0.55 8.46 8.26 2oc3A1 ARG 268 HA -0.03 0.05 0.49 -0.75 4.34 4.10 2oc3A1 ARG 268 HB2 -0.18 0.18 0.16 -0.04 1.90 2.02 2oc3A1 ARG 268 HB3 -0.06 -0.12 0.02 -0.04 1.80 1.60 2oc3A1 ARG 268 HG2 -0.05 0.16 0.08 -0.04 1.67 1.81 2oc3A1 ARG 268 HG3 -0.11 -0.11 -0.03 -0.04 1.67 1.39 2oc3A1 ARG 268 HD2 0.01 -0.10 0.03 -0.04 3.22 3.11 2oc3A1 ARG 268 HD3 0.02 -0.21 0.04 -0.04 3.22 3.02 2oc3A1 LYS 269 H -0.35 0.36 -0.48 -0.55 8.42 7.39 2oc3A1 LYS 269 HA -1.39 0.06 0.63 -0.75 4.32 2.86 2oc3A1 LYS 269 HB2 -0.57 0.15 0.08 -0.04 1.87 1.50 2oc3A1 LYS 269 HB3 -1.18 -0.03 0.13 -0.04 1.79 0.67 2oc3A1 LYS 269 HG2 -2.28 -0.06 -0.03 -0.04 1.46 -0.95 2oc3A1 LYS 269 HG3 -0.75 0.15 -0.01 -0.04 1.46 0.80 2oc3A1 LYS 269 HD2 -0.53 0.01 -0.03 -0.04 1.69 1.10 2oc3A1 LYS 269 HD3 -1.13 -0.01 -0.00 -0.04 1.68 0.49 2oc3A1 LYS 269 HE2 -0.51 -0.04 -0.05 -0.04 2.99 2.34 2oc3A1 LYS 269 HE3 -0.37 -0.02 -0.13 -0.04 2.99 2.43 2oc3A1 GLN 270 H -0.06 0.33 -0.34 -0.55 8.47 7.86 2oc3A1 GLN 270 HA 0.13 0.14 0.93 -0.75 4.36 4.81 2oc3A1 GLN 270 HB2 -0.01 -0.02 0.20 -0.04 2.15 2.28 2oc3A1 GLN 270 HB3 0.06 0.19 0.16 -0.04 2.02 2.39 2oc3A1 GLN 270 HG2 0.01 0.03 -0.01 -0.04 2.40 2.39 2oc3A1 GLN 270 HG3 -0.09 0.04 -0.23 -0.04 2.39 2.06 2oc3A1 GLN 270 HE21 -0.04 -0.03 -0.07 -0.04 6.97 6.79 2oc3A1 GLN 270 HE22 -0.10 0.34 -0.23 -0.04 7.69 7.66 2oc3A1 ARG 271 H 0.04 0.48 0.16 -0.55 8.46 8.59 2oc3A1 ARG 271 HA -0.07 0.13 0.72 -0.75 4.34 4.36 2oc3A1 ARG 271 HB2 -0.03 0.04 -0.11 -0.04 1.90 1.76 2oc3A1 ARG 271 HB3 -0.04 -0.10 0.05 -0.04 1.80 1.67 2oc3A1 ARG 271 HG2 -0.06 -0.05 -0.03 -0.04 1.67 1.49 2oc3A1 ARG 271 HG3 -0.08 0.10 -0.22 -0.04 1.67 1.43 2oc3A1 ARG 271 HD2 -0.11 -0.03 0.04 -0.04 3.22 3.08 2oc3A1 ARG 271 HD3 -0.08 0.03 0.04 -0.04 3.22 3.17 2oc3A1 PRO 272 HA 0.04 0.08 0.43 -0.51 4.44 4.48 2oc3A1 PRO 272 HB2 -0.14 -0.05 -0.07 -0.04 2.28 1.98 2oc3A1 PRO 272 HB3 -0.21 0.05 0.07 -0.04 2.02 1.89 2oc3A1 PRO 272 HG2 -0.29 0.00 -0.13 -0.04 2.03 1.58 2oc3A1 PRO 272 HG3 -0.92 0.16 0.07 -0.04 2.03 1.29 2oc3A1 PRO 272 HD2 -0.25 0.11 0.09 -0.04 3.68 3.60 2oc3A1 PRO 272 HD3 -0.69 0.08 0.09 -0.04 3.65 3.10 2oc3A1 ALA 273 H 0.08 0.19 0.17 -0.55 8.40 8.29 2oc3A1 ALA 273 HA 0.04 0.07 0.19 -0.75 4.34 3.88 2oc3A1 ALA 273 HB3 0.00 0.00 -0.16 -0.04 1.41 1.21 2oc3A1 ALA 274 H 0.00 0.37 -0.40 -0.55 8.40 7.82 2oc3A1 ALA 274 HA -0.03 0.16 0.40 -0.75 4.34 4.11 2oc3A1 ALA 274 HB3 -0.05 -0.00 -0.09 -0.04 1.41 1.23 2oc3A1 VAL 275 H -0.01 0.17 0.25 -0.55 8.24 8.11 2oc3A1 VAL 275 HA 0.05 -0.09 0.39 -0.75 4.13 3.73 2oc3A1 VAL 275 HB 0.18 0.22 0.23 -0.04 2.12 2.71 2oc3A1 VAL 275 HG13 0.16 -0.03 -0.18 -0.04 0.97 0.88 2oc3A1 VAL 275 HG23 0.05 -0.02 -0.32 -0.04 0.95 0.62 2oc3A1 GLN 276 H 0.03 -0.11 0.15 -0.55 8.47 7.99 2oc3A1 GLN 276 HA 0.14 0.27 0.26 -0.75 4.36 4.28 2oc3A1 GLN 276 HB2 -0.00 -0.00 0.07 -0.04 2.15 2.17 2oc3A1 GLN 276 HB3 0.01 -0.12 0.10 -0.04 2.02 1.97 2oc3A1 GLN 276 HG2 0.03 -0.02 -0.07 -0.04 2.40 2.30 2oc3A1 GLN 276 HG3 0.04 0.09 0.05 -0.04 2.39 2.53 2oc3A1 GLN 276 HE21 -0.08 -0.00 -0.04 -0.04 6.97 6.81 2oc3A1 GLN 276 HE22 -0.02 0.06 -0.02 -0.04 7.69 7.67 2oc3A1 THR 277 H -0.04 -0.02 0.03 -0.55 8.28 7.70 2oc3A1 THR 277 HA 0.09 0.37 0.98 -0.75 4.39 5.07 2oc3A1 THR 277 HB -0.01 0.00 0.12 -0.04 4.32 4.39 2oc3A1 THR 277 HG23 0.02 0.05 -0.12 -0.04 1.22 1.13 2oc3A1 GLU 278 H -0.08 0.27 0.15 -0.55 8.60 8.39 2oc3A1 GLU 278 HA -0.71 0.12 0.50 -0.75 4.29 3.45 2oc3A1 GLU 278 HB2 0.13 0.10 0.13 -0.04 2.09 2.40 2oc3A1 GLU 278 HB3 0.00 0.00 0.11 -0.04 1.99 2.06 2oc3A1 GLU 278 HG2 0.02 -0.04 -0.20 -0.04 2.34 2.08 2oc3A1 GLU 278 HG3 0.09 0.04 0.00 -0.04 2.34 2.44 2oc3A1 GLU 279 H -0.06 0.12 -0.14 -0.55 8.60 7.98 2oc3A1 GLU 279 HA 0.00 0.13 0.39 -0.75 4.29 4.06 2oc3A1 GLN 280 H -0.04 0.03 -0.32 -0.55 8.47 7.59 2oc3A1 GLN 280 HA 0.18 0.09 0.46 -0.75 4.36 4.34 2oc3A1 GLN 280 HB2 -0.02 0.01 0.10 -0.04 2.15 2.19 2oc3A1 GLN 280 HB3 0.11 0.05 -0.03 -0.04 2.02 2.12 2oc3A1 GLN 280 HG2 0.26 0.08 -0.02 -0.04 2.40 2.69 2oc3A1 GLN 280 HG3 0.10 -0.01 -0.03 -0.04 2.39 2.42 2oc3A1 GLN 280 HE21 -0.06 -0.07 0.05 -0.04 6.97 6.84 2oc3A1 GLN 280 HE22 0.06 0.18 -0.01 -0.04 7.69 7.88 2oc3A1 TYR 281 H -0.14 0.47 -0.18 -0.55 8.29 7.89 2oc3A1 TYR 281 HA 0.02 0.04 0.42 -0.75 4.56 4.29 2oc3A1 TYR 281 HB2 -0.60 0.06 0.04 -0.04 3.06 2.52 2oc3A1 TYR 281 HB3 -0.26 0.08 0.12 -0.04 2.98 2.88 2oc3A1 TYR 281 HD2 0.14 0.03 -0.07 -0.04 7.15 7.21 2oc3A1 TYR 281 HE2 0.19 0.02 -0.09 -0.04 6.85 6.93 2oc3A1 ARG 282 H 0.08 0.59 -0.11 -0.55 8.46 8.46 2oc3A1 ARG 282 HA 0.06 0.02 0.44 -0.75 4.34 4.10 2oc3A1 ARG 282 HB2 0.06 0.06 0.14 -0.04 1.90 2.12 2oc3A1 ARG 282 HB3 0.05 0.01 -0.01 -0.04 1.80 1.81 2oc3A1 ARG 282 HG2 0.02 -0.05 -0.00 -0.04 1.67 1.60 2oc3A1 ARG 282 HG3 0.07 0.09 -0.02 -0.04 1.67 1.77 2oc3A1 ARG 282 HD2 0.02 -0.03 -0.06 -0.04 3.22 3.11 2oc3A1 ARG 282 HD3 0.01 0.04 -0.02 -0.04 3.22 3.21 2oc3A1 PHE 283 H 0.21 0.56 -0.16 -0.55 8.34 8.40 2oc3A1 PHE 283 HA 0.05 0.03 0.43 -0.75 4.62 4.38 2oc3A1 PHE 283 HB2 -0.02 0.05 0.11 -0.04 3.15 3.25 2oc3A1 PHE 283 HB3 0.02 0.09 0.17 -0.04 3.06 3.30 2oc3A1 PHE 283 HD2 0.00 0.03 -0.06 -0.04 7.28 7.22 2oc3A1 PHE 283 HE2 -0.19 -0.03 -0.27 -0.04 7.38 6.85 2oc3A1 PHE 283 HZ -0.30 -0.06 -0.05 -0.04 7.32 6.87 2oc3A1 LEU 284 H 0.09 0.56 -0.20 -0.55 8.37 8.27 2oc3A1 LEU 284 HA -0.19 -0.00 0.46 -0.75 4.35 3.86 2oc3A1 LEU 284 HB2 0.01 -0.01 0.10 -0.04 1.64 1.70 2oc3A1 LEU 284 HB3 -0.10 0.14 0.18 -0.04 1.64 1.82 2oc3A1 LEU 284 HG -0.23 -0.01 -0.22 -0.04 1.64 1.15 2oc3A1 LEU 284 HD13 -0.10 -0.01 -0.03 -0.04 0.93 0.76 2oc3A1 LEU 284 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 2oc3A1 TYR 285 H 0.02 0.55 -0.09 -0.55 8.29 8.21 2oc3A1 TYR 285 HA -0.08 -0.00 0.53 -0.75 4.56 4.25 2oc3A1 TYR 285 HB2 -0.13 0.08 0.23 -0.04 3.06 3.20 2oc3A1 TYR 285 HB3 -0.04 0.02 -0.01 -0.04 2.98 2.91 2oc3A1 TYR 285 HD2 -0.34 0.09 0.00 -0.04 7.15 6.87 2oc3A1 TYR 285 HE2 -0.10 0.02 -0.04 -0.04 6.85 6.69 2oc3A1 HIS 286 H 0.12 0.55 -0.15 -0.55 8.41 8.39 2oc3A1 HIS 286 HA -0.01 0.03 0.37 -0.75 4.63 4.27 2oc3A1 HIS 286 HB2 0.01 0.04 0.11 -0.04 3.26 3.39 2oc3A1 HIS 286 HB3 -0.14 0.11 0.17 -0.04 3.20 3.30 2oc3A1 HIS 286 HD2 0.06 0.01 -0.02 -0.04 6.97 6.97 2oc3A1 HIS 286 HE1 -0.02 0.03 0.01 -0.04 7.75 7.72 2oc3A1 THR 287 H -0.24 0.57 -0.15 -0.55 8.28 7.90 2oc3A1 THR 287 HA -0.31 -0.04 0.38 -0.75 4.39 3.66 2oc3A1 THR 287 HB -0.30 0.12 0.16 -0.04 4.32 4.27 2oc3A1 THR 287 HG23 -0.22 -0.02 -0.07 -0.04 1.22 0.87 2oc3A1 VAL 288 H -0.21 0.62 -0.08 -0.55 8.24 8.01 2oc3A1 VAL 288 HA -0.38 0.02 0.42 -0.75 4.13 3.43 2oc3A1 VAL 288 HB -0.34 0.07 0.14 -0.04 2.12 1.95 2oc3A1 VAL 288 HG13 -0.96 -0.00 -0.12 -0.04 0.97 -0.16 2oc3A1 VAL 288 HG23 -0.26 0.01 -0.01 -0.04 0.95 0.66 2oc3A1 ALA 289 H -0.06 0.61 -0.09 -0.55 8.40 8.31 2oc3A1 ALA 289 HA 0.07 0.03 0.38 -0.75 4.34 4.06 2oc3A1 ALA 289 HB3 0.11 0.02 0.09 -0.04 1.41 1.59 2oc3A1 GLN 290 H -0.01 0.49 -0.24 -0.55 8.47 8.16 2oc3A1 GLN 290 HA 0.04 0.09 0.39 -0.75 4.36 4.13 2oc3A1 GLN 290 HB2 -0.01 -0.02 0.10 -0.04 2.15 2.18 2oc3A1 GLN 290 HB3 -0.10 0.10 0.18 -0.04 2.02 2.15 2oc3A1 GLN 290 HG2 -0.05 0.01 -0.25 -0.04 2.40 2.08 2oc3A1 GLN 290 HG3 -0.01 0.02 0.01 -0.04 2.39 2.37 2oc3A1 GLN 290 HE21 -0.06 -0.13 -0.05 -0.04 6.97 6.68 2oc3A1 GLN 290 HE22 -0.04 0.06 -0.08 -0.04 7.69 7.60 2oc3A1 MET 291 H -0.09 0.51 -0.08 -0.55 8.47 8.26 2oc3A1 MET 291 HA 0.02 0.00 0.46 -0.75 4.52 4.24 2oc3A1 MET 291 HB2 -0.12 0.00 0.12 -0.04 2.15 2.11 2oc3A1 MET 291 HB3 0.06 0.00 0.00 -0.04 2.03 2.05 2oc3A1 MET 291 HG2 -0.04 0.00 0.03 -0.04 2.63 2.57 2oc3A1 MET 291 HG3 -0.12 0.24 0.05 -0.04 2.56 2.69 2oc3A1 MET 291 HE3 -0.02 0.00 -0.14 -0.04 2.10 1.90 2oc3A1 PHE 292 H 0.08 0.49 -0.30 -0.55 8.34 8.07 2oc3A1 PHE 292 HA -0.03 0.04 0.46 -0.75 4.62 4.34 2oc3A1 PHE 292 HB2 0.08 0.08 0.11 -0.04 3.15 3.39 2oc3A1 PHE 292 HB3 0.06 -0.05 0.13 -0.04 3.06 3.16 2oc3A1 PHE 292 HD2 0.07 0.01 -0.16 -0.04 7.28 7.16 2oc3A1 PHE 292 HE2 -0.49 -0.01 -0.09 -0.04 7.38 6.75 2oc3A1 PHE 292 HZ -0.84 -0.04 -0.09 -0.04 7.32 6.31 2oc3A1 CYS 293 H 0.12 0.23 -0.67 -0.55 8.50 7.64 2oc3A1 CYS 293 HA 0.06 0.06 0.16 -0.75 4.58 4.11 2oc3A1 CYS 293 HB2 0.05 0.19 0.01 -0.04 2.97 3.18 2oc3A1 CYS 293 HB3 0.04 -0.08 0.06 -0.04 2.97 2.95