============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TRP 7 1.040 2.182 -11.606 10.239 -99.200 -91.000 TRP6 7 1.020 1.987 -12.760 8.194 -99.200 -91.000 TRP 26 1.040 -0.533 11.035 12.107 -99.200 -91.000 TRP6 26 1.020 -0.909 11.251 9.787 -99.200 -91.000 PHE 28 1.000 7.172 7.144 10.807 -99.200 -91.000 TRP 38 1.040 2.869 -3.858 -2.572 -99.200 -91.000 TRP6 38 1.020 1.091 -3.562 -4.083 -99.200 -91.000 PHE 61 1.000 -5.904 17.671 12.471 -99.200 -91.000 PHE 72 1.000 -5.351 2.205 6.972 -99.200 -91.000 TRP 74 1.040 -5.235 12.579 1.529 -99.200 -91.000 TRP6 74 1.020 -3.223 11.772 0.598 -99.200 -91.000 PHE 84 1.000 2.808 9.179 -4.374 -99.200 -91.000 TYR 89 0.840 6.553 13.123 -0.551 -99.200 -91.000 TYR 91 0.840 9.649 11.272 8.935 -99.200 -91.000 HIS 106 0.900 6.042 12.193 -5.308 -99.200 -91.000 HIS 115 0.900 -10.267 2.541 6.308 -99.200 -91.000 TYR 128 0.840 -8.217 -9.255 9.517 -99.200 -91.000 PHE 144 1.000 3.790 1.607 23.757 -99.200 -91.000 TYR 147 0.840 9.510 -1.914 26.548 -99.200 -91.000 HIS 162 0.900 2.814 5.803 19.523 -99.200 -91.000 TYR 169 0.840 -0.732 -14.699 18.200 -99.200 -91.000 TYR 177 0.840 6.088 -12.483 23.685 -99.200 -91.000 TRP 178 1.040 -1.459 -8.412 22.005 -99.200 -91.000 TRP6 178 1.020 -2.439 -9.554 20.199 -99.200 -91.000 TRP 184 1.040 8.274 6.727 19.677 -99.200 -91.000 TRP6 184 1.020 7.641 6.359 21.900 -99.200 -91.000 TRP 188 1.040 11.291 3.351 23.076 -99.200 -91.000 TRP6 188 1.020 9.605 1.772 22.648 -99.200 -91.000 TYR 193 0.840 9.871 -4.760 16.061 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p86A1 ALA 1 HA 0.09 -0.00 0.16 -0.75 4.34 3.84 2p86A1 ALA 1 HB3 0.09 -0.04 -0.07 -0.04 1.41 1.36 2p86A1 PRO 2 HA 0.01 0.11 0.56 -0.51 4.44 4.61 2p86A1 PRO 2 HB2 -0.08 -0.07 0.12 -0.04 2.28 2.21 2p86A1 PRO 2 HB3 -0.04 0.06 0.12 -0.04 2.02 2.12 2p86A1 PRO 2 HG2 -0.04 -0.07 -0.17 -0.04 2.03 1.71 2p86A1 PRO 2 HG3 -0.05 0.09 0.03 -0.04 2.03 2.05 2p86A1 PRO 2 HD2 0.17 0.06 0.08 -0.04 3.68 3.95 2p86A1 PRO 2 HD3 0.06 0.17 0.08 -0.04 3.65 3.92 2p86A1 ALA 3 H -0.02 0.14 0.17 -0.55 8.40 8.13 2p86A1 ALA 3 HA 0.04 0.13 0.49 -0.75 4.34 4.25 2p86A1 ALA 3 HB3 -0.04 -0.00 0.10 -0.04 1.41 1.43 2p86A1 ALA 4 H -0.16 0.25 -0.11 -0.55 8.40 7.84 2p86A1 ALA 4 HA -0.60 0.14 0.60 -0.75 4.34 3.73 2p86A1 ALA 4 HB3 -0.21 -0.00 0.00 -0.04 1.41 1.16 2p86A1 VAL 5 H -0.71 0.51 0.36 -0.55 8.24 7.85 2p86A1 VAL 5 HA -0.36 0.12 0.49 -0.75 4.13 3.62 2p86A1 VAL 5 HB -0.34 0.00 -0.07 -0.04 2.12 1.67 2p86A1 VAL 5 HG13 -0.23 -0.02 -0.13 -0.04 0.97 0.55 2p86A1 VAL 5 HG23 -0.69 0.07 -0.01 -0.04 0.95 0.28 2p86A1 ASP 6 H -0.34 0.32 0.03 -0.55 8.40 7.87 2p86A1 ASP 6 HA -0.03 0.15 0.84 -0.75 4.63 4.84 2p86A1 ASP 6 HB2 -0.08 0.08 -0.12 -0.04 2.71 2.54 2p86A1 ASP 6 HB3 -0.11 0.03 0.15 -0.04 2.70 2.73 2p86A1 TRP 7 H 0.20 0.73 0.23 -0.55 7.97 8.58 2p86A1 TRP 7 HA 0.01 0.10 0.43 -0.75 4.62 4.42 2p86A1 TRP 7 HB2 0.07 0.10 0.19 -0.04 3.23 3.55 2p86A1 TRP 7 HB3 0.05 -0.01 0.07 -0.04 3.23 3.31 2p86A1 TRP 7 HD1 0.09 0.07 -0.16 -0.04 7.22 7.18 2p86A1 TRP 7 HE1 0.07 0.26 -0.17 -0.04 10.20 10.32 2p86A1 TRP 7 HE3 0.02 -0.13 0.02 -0.04 7.59 7.46 2p86A1 TRP 7 HZ2 0.01 0.24 -0.26 -0.04 7.44 7.39 2p86A1 TRP 7 HZ3 0.00 0.07 -0.02 -0.04 7.13 7.14 2p86A1 TRP 7 HH2 -0.01 0.11 -0.09 -0.04 7.19 7.16 2p86A1 ARG 8 H 0.13 0.07 -0.32 -0.55 8.46 7.78 2p86A1 ARG 8 HA 0.13 0.09 0.54 -0.75 4.34 4.35 2p86A1 ARG 8 HB2 -0.02 -0.04 -0.01 -0.04 1.90 1.80 2p86A1 ARG 8 HB3 0.02 0.09 -0.02 -0.04 1.80 1.84 2p86A1 ARG 8 HG2 0.12 0.08 -0.04 -0.04 1.67 1.79 2p86A1 ARG 8 HG3 0.08 -0.10 -0.03 -0.04 1.67 1.58 2p86A1 ARG 8 HD2 -0.27 0.06 -0.06 -0.04 3.22 2.91 2p86A1 ARG 8 HD3 -0.70 0.00 -0.09 -0.04 3.22 2.39 2p86A1 GLU 9 H -0.01 0.22 -0.17 -0.55 8.60 8.10 2p86A1 GLU 9 HA -0.00 0.09 0.46 -0.75 4.29 4.08 2p86A1 GLU 9 HB2 -0.10 0.14 0.11 -0.04 2.09 2.20 2p86A1 GLU 9 HB3 -0.06 0.02 0.06 -0.04 1.99 1.97 2p86A1 GLU 9 HG2 -0.04 0.02 0.02 -0.04 2.34 2.31 2p86A1 GLU 9 HG3 -0.05 -0.11 0.04 -0.04 2.34 2.18 2p86A1 LYS 10 H 0.03 0.10 -0.46 -0.55 8.42 7.54 2p86A1 LYS 10 HA -0.01 0.16 0.65 -0.75 4.32 4.37 2p86A1 LYS 10 HB2 0.11 -0.02 0.09 -0.04 1.87 2.00 2p86A1 LYS 10 HB3 0.00 0.07 0.12 -0.04 1.79 1.95 2p86A1 LYS 10 HG2 -0.24 0.04 -0.06 -0.04 1.46 1.16 2p86A1 LYS 10 HG3 -0.32 0.00 -0.05 -0.04 1.46 1.06 2p86A1 LYS 10 HD2 -1.36 -0.14 -0.11 -0.04 1.69 0.05 2p86A1 LYS 10 HD3 -1.25 0.11 -0.01 -0.04 1.68 0.49 2p86A1 LYS 10 HE2 -0.36 -0.05 -0.01 -0.04 2.99 2.53 2p86A1 LYS 10 HE3 -0.57 -0.02 0.02 -0.04 2.99 2.38 2p86A1 GLY 11 H 0.11 0.25 -0.30 -0.55 8.43 7.94 2p86A1 GLY 11 HA2 0.09 0.02 0.29 -0.51 4.01 3.89 2p86A1 GLY 11 HA3 0.09 0.13 0.41 -0.51 4.01 4.14 2p86A1 ALA 12 H 0.25 0.34 -0.01 -0.55 8.40 8.43 2p86A1 ALA 12 HA 0.11 0.22 0.67 -0.75 4.34 4.59 2p86A1 ALA 12 HB3 0.15 0.00 0.10 -0.04 1.41 1.62 2p86A1 VAL 13 H 0.13 0.21 -0.22 -0.55 8.24 7.81 2p86A1 VAL 13 HA 0.11 0.14 0.88 -0.75 4.13 4.51 2p86A1 VAL 13 HB 0.17 -0.04 -0.00 -0.04 2.12 2.20 2p86A1 VAL 13 HG13 0.21 0.07 -0.10 -0.04 0.97 1.10 2p86A1 VAL 13 HG23 0.21 -0.00 -0.37 -0.04 0.95 0.75 2p86A1 THR 14 H 0.09 0.09 0.07 -0.55 8.28 7.97 2p86A1 THR 14 HA 0.08 0.14 0.54 -0.75 4.39 4.39 2p86A1 THR 14 HB 0.06 -0.00 0.07 -0.04 4.32 4.41 2p86A1 THR 14 HG23 0.06 -0.02 -0.15 -0.04 1.22 1.07 2p86A1 PRO 15 HA 0.11 0.07 0.48 -0.51 4.44 4.58 2p86A1 PRO 15 HB2 0.06 0.01 -0.03 -0.04 2.28 2.28 2p86A1 PRO 15 HB3 0.07 0.03 0.12 -0.04 2.02 2.20 2p86A1 PRO 15 HG2 0.06 0.03 0.06 -0.04 2.03 2.14 2p86A1 PRO 15 HG3 0.07 0.08 0.07 -0.04 2.03 2.21 2p86A1 PRO 15 HD2 0.06 0.03 0.15 -0.04 3.68 3.88 2p86A1 PRO 15 HD3 0.07 0.16 0.18 -0.04 3.65 4.02 2p86A1 VAL 16 H 0.10 0.12 0.16 -0.55 8.24 8.07 2p86A1 VAL 16 HA -0.01 0.06 0.57 -0.75 4.13 3.99 2p86A1 VAL 16 HB 0.06 -0.06 0.07 -0.04 2.12 2.16 2p86A1 VAL 16 HG13 -0.03 0.03 -0.25 -0.04 0.97 0.68 2p86A1 VAL 16 HG23 -0.04 0.05 0.09 -0.04 0.95 1.01 2p86A1 LYS 17 H -0.04 0.17 0.21 -0.55 8.42 8.21 2p86A1 LYS 17 HA 0.01 0.19 0.69 -0.75 4.32 4.44 2p86A1 LYS 17 HB2 0.07 -0.03 -0.00 -0.04 1.87 1.86 2p86A1 LYS 17 HB3 0.11 -0.07 0.05 -0.04 1.79 1.84 2p86A1 LYS 17 HG2 0.06 0.06 -0.15 -0.04 1.46 1.39 2p86A1 LYS 17 HG3 0.07 0.19 -0.05 -0.04 1.46 1.62 2p86A1 LYS 17 HD2 0.17 -0.05 -0.02 -0.04 1.69 1.74 2p86A1 LYS 17 HD3 0.08 -0.06 -0.00 -0.04 1.68 1.66 2p86A1 LYS 17 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 2p86A1 LYS 17 HE3 0.03 0.08 -0.02 -0.04 2.99 3.03 2p86A1 ASP 18 H -0.11 0.26 0.08 -0.55 8.40 8.08 2p86A1 ASP 18 HA -0.17 0.13 0.76 -0.75 4.63 4.59 2p86A1 ASP 18 HB2 -0.01 -0.03 -0.17 -0.04 2.71 2.46 2p86A1 ASP 18 HB3 -0.00 0.05 0.10 -0.04 2.70 2.80 2p86A1 GLN 19 H -0.44 0.75 0.28 -0.55 8.47 8.51 2p86A1 GLN 19 HA -0.44 -0.01 0.51 -0.75 4.36 3.66 2p86A1 GLN 19 HB2 -0.07 -0.09 0.08 -0.04 2.15 2.03 2p86A1 GLN 19 HB3 -0.86 -0.07 0.11 -0.04 2.02 1.16 2p86A1 GLN 19 HG2 -0.07 0.07 0.21 -0.04 2.40 2.57 2p86A1 GLN 19 HG3 -0.07 0.31 -0.07 -0.04 2.39 2.51 2p86A1 GLN 19 HE21 0.11 -0.14 0.10 -0.04 6.97 6.99 2p86A1 GLN 19 HE22 -0.03 0.31 0.13 -0.04 7.69 8.06 2p86A1 GLY 20 H -0.07 -0.03 -0.23 -0.55 8.43 7.56 2p86A1 GLY 20 HA2 -0.02 0.02 0.30 -0.51 4.01 3.80 2p86A1 GLY 20 HA3 0.07 0.07 0.44 -0.51 4.01 4.08 2p86A1 GLN 21 H 0.00 0.74 0.26 -0.55 8.47 8.93 2p86A1 GLN 21 HA -0.07 0.06 0.48 -0.75 4.36 4.08 2p86A1 GLN 21 HB2 -0.02 0.03 0.14 -0.04 2.15 2.26 2p86A1 GLN 21 HB3 -0.03 -0.00 0.11 -0.04 2.02 2.06 2p86A1 GLN 21 HG2 -0.04 -0.01 0.06 -0.04 2.40 2.38 2p86A1 GLN 21 HG3 -0.04 0.01 0.04 -0.04 2.39 2.36 2p86A1 GLN 21 HE21 -0.14 0.01 -0.08 -0.04 6.97 6.71 2p86A1 GLN 21 HE22 -0.08 -0.05 -0.12 -0.04 7.69 7.40 2p86A1 CYS 22 H -0.01 0.52 -0.05 -0.55 8.50 8.41 2p86A1 CYS 22 HA 0.04 0.10 0.70 -0.75 4.58 4.67 2p86A1 CYS 22 HB2 0.05 0.28 -0.23 -0.04 2.97 3.03 2p86A1 CYS 22 HB3 0.15 0.13 -0.12 -0.04 2.97 3.10 2p86A1 GLY 23 H 0.08 0.47 0.25 -0.55 8.43 8.68 2p86A1 GLY 23 HA2 0.08 0.02 0.57 -0.51 4.01 4.18 2p86A1 GLY 23 HA3 0.12 0.20 0.45 -0.51 4.01 4.27 2p86A1 SER 24 H 0.10 0.57 -0.20 -0.55 8.46 8.38 2p86A1 SER 24 HA -0.20 0.21 0.52 -0.75 4.49 4.27 2p86A1 SER 24 HB2 -0.19 -0.12 0.06 -0.04 3.95 3.66 2p86A1 SER 24 HB3 0.06 0.08 -0.19 -0.04 3.93 3.83 2p86A1 CYS 25 H 0.13 0.25 -0.18 -0.55 8.50 8.15 2p86A1 CYS 25 HA 0.10 0.05 0.42 -0.75 4.58 4.40 2p86A1 CYS 25 HB2 0.29 0.20 0.19 -0.04 2.97 3.61 2p86A1 CYS 25 HB3 0.31 0.08 0.18 -0.04 2.97 3.50 2p86A1 TRP 26 H 0.23 0.21 -0.28 -0.55 7.97 7.57 2p86A1 TRP 26 HA -0.06 0.02 0.35 -0.75 4.62 4.18 2p86A1 TRP 26 HB2 -0.10 -0.12 -0.42 -0.04 3.23 2.56 2p86A1 TRP 26 HB3 -0.03 0.17 -0.12 -0.04 3.23 3.21 2p86A1 TRP 26 HD1 0.03 0.08 -0.02 -0.04 7.22 7.27 2p86A1 TRP 26 HE1 0.01 0.48 -0.07 -0.04 10.20 10.58 2p86A1 TRP 26 HE3 -0.19 -0.06 -0.50 -0.04 7.59 6.80 2p86A1 TRP 26 HZ2 -0.11 0.09 -0.04 -0.04 7.44 7.33 2p86A1 TRP 26 HZ3 -0.24 -0.01 -0.10 -0.04 7.13 6.74 2p86A1 TRP 26 HH2 -0.27 0.26 -0.26 -0.04 7.19 6.88 2p86A1 ALA 27 H -1.45 0.38 -0.33 -0.55 8.40 6.46 2p86A1 ALA 27 HA -0.66 0.04 0.47 -0.75 4.34 3.43 2p86A1 ALA 27 HB3 -1.32 0.05 0.06 -0.04 1.41 0.15 2p86A1 PHE 28 H -0.17 0.37 -0.08 -0.55 8.34 7.91 2p86A1 PHE 28 HA -0.24 0.01 0.46 -0.75 4.62 4.10 2p86A1 PHE 28 HB2 -0.20 0.12 0.14 -0.04 3.15 3.17 2p86A1 PHE 28 HB3 -0.18 0.02 -0.05 -0.04 3.06 2.81 2p86A1 PHE 28 HD2 -0.25 0.11 -0.10 -0.04 7.28 7.00 2p86A1 PHE 28 HE2 -0.38 0.01 -0.08 -0.04 7.38 6.89 2p86A1 PHE 28 HZ -1.53 0.05 -0.13 -0.04 7.32 5.68 2p86A1 SER 29 H -0.06 0.55 -0.20 -0.55 8.46 8.21 2p86A1 SER 29 HA -0.06 0.06 0.24 -0.75 4.49 3.98 2p86A1 SER 29 HB2 -0.08 0.02 -0.40 -0.04 3.95 3.45 2p86A1 SER 29 HB3 -0.05 0.01 0.07 -0.04 3.93 3.91 2p86A1 THR 30 H -0.17 0.43 -0.20 -0.55 8.28 7.80 2p86A1 THR 30 HA -0.27 -0.00 0.36 -0.75 4.39 3.72 2p86A1 THR 30 HB -0.27 0.08 0.14 -0.04 4.32 4.23 2p86A1 THR 30 HG23 -0.64 -0.01 -0.16 -0.04 1.22 0.37 2p86A1 ILE 31 H -0.23 0.64 -0.14 -0.55 8.25 7.97 2p86A1 ILE 31 HA -0.10 0.03 0.34 -0.75 4.18 3.69 2p86A1 ILE 31 HB -0.29 0.07 0.05 -0.04 1.89 1.67 2p86A1 ILE 31 HG12 -0.30 0.08 -0.01 -0.04 1.49 1.22 2p86A1 ILE 31 HG13 -0.34 -0.12 -0.42 -0.04 1.21 0.28 2p86A1 ILE 31 HG23 -0.15 0.01 -0.28 -0.04 0.93 0.47 2p86A1 ILE 31 HD13 -0.16 -0.01 -0.17 -0.04 0.88 0.49 2p86A1 GLY 32 H -0.07 0.66 -0.18 -0.55 8.43 8.29 2p86A1 GLY 32 HA2 -0.00 -0.02 0.43 -0.51 4.01 3.91 2p86A1 GLY 32 HA3 -0.00 0.06 0.26 -0.51 4.01 3.83 2p86A1 ASN 33 H 0.02 0.46 -0.29 -0.55 8.53 8.18 2p86A1 ASN 33 HA 0.03 0.14 0.40 -0.75 4.76 4.57 2p86A1 ASN 33 HB2 0.10 -0.08 0.07 -0.04 2.88 2.93 2p86A1 ASN 33 HB3 0.19 0.11 0.21 -0.04 2.79 3.25 2p86A1 ASN 33 HD21 0.03 -0.02 0.21 -0.04 7.03 7.20 2p86A1 ASN 33 HD22 0.03 0.41 0.36 -0.04 7.74 8.50 2p86A1 ILE 34 H 0.07 0.45 -0.09 -0.55 8.25 8.13 2p86A1 ILE 34 HA 0.09 0.01 0.40 -0.75 4.18 3.93 2p86A1 ILE 34 HB 0.01 0.03 0.10 -0.04 1.89 1.98 2p86A1 ILE 34 HG12 0.18 -0.04 -0.03 -0.04 1.49 1.55 2p86A1 ILE 34 HG13 0.24 0.13 0.06 -0.04 1.21 1.61 2p86A1 ILE 34 HG23 -0.02 0.00 -0.17 -0.04 0.93 0.70 2p86A1 ILE 34 HD13 0.10 -0.03 -0.14 -0.04 0.88 0.76 2p86A1 GLU 35 H 0.02 0.63 -0.09 -0.55 8.60 8.61 2p86A1 GLU 35 HA 0.09 0.02 0.41 -0.75 4.29 4.05 2p86A1 GLU 35 HB2 0.03 0.12 0.22 -0.04 2.09 2.42 2p86A1 GLU 35 HB3 0.06 -0.03 0.03 -0.04 1.99 2.01 2p86A1 GLU 35 HG2 0.02 0.22 0.20 -0.04 2.34 2.73 2p86A1 GLU 35 HG3 -0.01 0.08 0.09 -0.04 2.34 2.46 2p86A1 GLY 36 H 0.03 0.41 -0.18 -0.55 8.43 8.14 2p86A1 GLY 36 HA2 -0.01 0.15 0.65 -0.51 4.01 4.29 2p86A1 GLY 36 HA3 -0.07 0.03 0.43 -0.51 4.01 3.89 2p86A1 GLN 37 H 0.02 0.53 0.04 -0.55 8.47 8.52 2p86A1 GLN 37 HA -0.07 0.13 0.50 -0.75 4.36 4.16 2p86A1 GLN 37 HB2 0.08 -0.04 0.11 -0.04 2.15 2.25 2p86A1 GLN 37 HB3 0.04 -0.08 0.02 -0.04 2.02 1.95 2p86A1 GLN 37 HG2 -0.01 0.20 0.12 -0.04 2.40 2.67 2p86A1 GLN 37 HG3 0.00 -0.06 0.00 -0.04 2.39 2.29 2p86A1 GLN 37 HE21 -0.18 0.37 -0.09 -0.04 6.97 7.03 2p86A1 GLN 37 HE22 -0.13 -0.01 -0.07 -0.04 7.69 7.44 2p86A1 TRP 38 H 0.26 0.62 -0.14 -0.55 7.97 8.15 2p86A1 TRP 38 HA -0.02 -0.01 0.45 -0.75 4.62 4.30 2p86A1 TRP 38 HB2 -0.01 -0.05 0.09 -0.04 3.23 3.23 2p86A1 TRP 38 HB3 -0.00 0.10 0.11 -0.04 3.23 3.40 2p86A1 TRP 38 HD1 0.01 0.05 -0.10 -0.04 7.22 7.14 2p86A1 TRP 38 HE1 0.02 0.02 0.05 -0.04 10.20 10.24 2p86A1 TRP 38 HE3 -0.01 0.04 0.08 -0.04 7.59 7.66 2p86A1 TRP 38 HZ2 0.02 0.02 -0.02 -0.04 7.44 7.42 2p86A1 TRP 38 HZ3 -0.00 0.07 0.11 -0.04 7.13 7.27 2p86A1 TRP 38 HH2 0.01 -0.01 -0.02 -0.04 7.19 7.13 2p86A1 GLN 39 H 0.12 0.42 -0.15 -0.55 8.47 8.32 2p86A1 GLN 39 HA -0.08 0.26 0.45 -0.75 4.36 4.25 2p86A1 GLN 39 HB2 0.09 -0.04 0.14 -0.04 2.15 2.31 2p86A1 GLN 39 HB3 0.03 0.02 0.20 -0.04 2.02 2.24 2p86A1 GLN 39 HG2 0.03 0.12 0.08 -0.04 2.40 2.59 2p86A1 GLN 39 HG3 0.07 0.04 0.11 -0.04 2.39 2.57 2p86A1 GLN 39 HE21 0.08 0.01 -0.06 -0.04 6.97 6.97 2p86A1 GLN 39 HE22 0.04 -0.08 -0.00 -0.04 7.69 7.61 2p86A1 VAL 40 H -0.07 0.62 -0.01 -0.55 8.24 8.23 2p86A1 VAL 40 HA -0.01 0.02 0.41 -0.75 4.13 3.79 2p86A1 VAL 40 HB -0.17 0.08 0.21 -0.04 2.12 2.20 2p86A1 VAL 40 HG13 -0.08 -0.00 -0.01 -0.04 0.97 0.83 2p86A1 VAL 40 HG23 -0.37 0.00 0.05 -0.04 0.95 0.59 2p86A1 ALA 41 H -0.14 0.36 -0.40 -0.55 8.40 7.68 2p86A1 ALA 41 HA -0.11 0.01 0.46 -0.75 4.34 3.94 2p86A1 ALA 41 HB3 -0.24 0.01 0.13 -0.04 1.41 1.27 2p86A1 GLY 42 H -0.16 0.50 -0.50 -0.55 8.43 7.72 2p86A1 GLY 42 HA2 -0.09 -0.00 0.26 -0.51 4.01 3.66 2p86A1 GLY 42 HA3 -0.14 0.07 0.84 -0.51 4.01 4.28 2p86A1 ASN 43 H -0.37 0.32 0.16 -0.55 8.53 8.09 2p86A1 ASN 43 HA -0.19 0.09 0.72 -0.75 4.76 4.62 2p86A1 ASN 43 HB2 -1.09 0.08 -0.08 -0.04 2.88 1.74 2p86A1 ASN 43 HB3 -0.30 -0.00 0.05 -0.04 2.79 2.50 2p86A1 ASN 43 HD21 -1.37 -0.08 -0.07 -0.04 7.03 5.47 2p86A1 ASN 43 HD22 -1.63 0.40 0.10 -0.04 7.74 6.57 2p86A1 PRO 44 HA 0.03 0.04 0.52 -0.51 4.44 4.52 2p86A1 PRO 44 HB2 0.10 0.01 -0.04 -0.04 2.28 2.30 2p86A1 PRO 44 HB3 0.06 -0.01 0.09 -0.04 2.02 2.12 2p86A1 PRO 44 HG2 0.06 -0.01 0.08 -0.04 2.03 2.11 2p86A1 PRO 44 HG3 0.02 0.04 0.08 -0.04 2.03 2.14 2p86A1 PRO 44 HD2 0.08 0.07 0.19 -0.04 3.68 3.98 2p86A1 PRO 44 HD3 -0.02 0.17 0.24 -0.04 3.65 4.00 2p86A1 LEU 45 H 0.07 0.09 0.19 -0.55 8.37 8.18 2p86A1 LEU 45 HA 0.14 0.07 0.48 -0.75 4.35 4.28 2p86A1 LEU 45 HB2 0.08 0.24 0.18 -0.04 1.64 2.10 2p86A1 LEU 45 HB3 0.08 -0.09 0.11 -0.04 1.64 1.70 2p86A1 LEU 45 HG 0.09 -0.12 -0.34 -0.04 1.64 1.22 2p86A1 LEU 45 HD13 0.10 -0.00 -0.21 -0.04 0.93 0.78 2p86A1 LEU 45 HD23 0.08 0.02 -0.29 -0.04 0.89 0.66 2p86A1 VAL 46 H 0.16 0.28 0.19 -0.55 8.24 8.32 2p86A1 VAL 46 HA 0.08 0.07 0.73 -0.75 4.13 4.26 2p86A1 VAL 46 HB 0.14 0.14 -0.17 -0.04 2.12 2.18 2p86A1 VAL 46 HG13 0.14 0.03 -0.06 -0.04 0.97 1.04 2p86A1 VAL 46 HG23 0.06 0.00 -0.03 -0.04 0.95 0.94 2p86A1 SER 47 H 0.05 0.13 0.13 -0.55 8.46 8.23 2p86A1 SER 47 HA 0.03 0.00 0.71 -0.75 4.49 4.47 2p86A1 SER 47 HB2 0.04 0.00 0.16 -0.04 3.95 4.11 2p86A1 SER 47 HB3 0.02 0.00 0.03 -0.04 3.93 3.94 2p86A1 LEU 48 H -0.03 0.14 0.19 -0.55 8.37 8.13 2p86A1 LEU 48 HA -0.03 0.21 0.81 -0.75 4.35 4.59 2p86A1 LEU 48 HB2 -0.08 -0.04 0.01 -0.04 1.64 1.49 2p86A1 LEU 48 HB3 -0.10 0.00 0.01 -0.04 1.64 1.51 2p86A1 LEU 48 HG -0.05 0.11 -0.24 -0.04 1.64 1.42 2p86A1 LEU 48 HD13 -0.14 0.01 -0.19 -0.04 0.93 0.57 2p86A1 LEU 48 HD23 -0.15 0.04 -0.33 -0.04 0.89 0.41 2p86A1 SER 49 H -0.08 0.51 0.08 -0.55 8.46 8.43 2p86A1 SER 49 HA -0.09 0.08 0.46 -0.75 4.49 4.18 2p86A1 SER 49 HB2 0.05 0.24 -0.45 -0.04 3.95 3.76 2p86A1 SER 49 HB3 -0.05 -0.02 0.08 -0.04 3.93 3.91 2p86A1 GLU 50 H -0.31 0.29 0.18 -0.55 8.60 8.22 2p86A1 GLU 50 HA -0.47 0.11 0.55 -0.75 4.29 3.72 2p86A1 GLU 50 HB2 -0.74 0.01 0.05 -0.04 2.09 1.38 2p86A1 GLU 50 HB3 -0.90 -0.03 -0.08 -0.04 1.99 0.94 2p86A1 GLU 50 HG2 -2.78 -0.04 -0.15 -0.04 2.34 -0.67 2p86A1 GLU 50 HG3 -0.86 0.10 -0.27 -0.04 2.34 1.27 2p86A1 GLN 51 H -0.14 0.20 -0.16 -0.55 8.47 7.82 2p86A1 GLN 51 HA -0.14 0.01 0.33 -0.75 4.36 3.80 2p86A1 GLN 51 HB2 0.03 -0.11 -0.12 -0.04 2.15 1.91 2p86A1 GLN 51 HB3 -0.27 0.19 -0.17 -0.04 2.02 1.73 2p86A1 GLN 51 HG2 0.12 0.25 -0.04 -0.04 2.40 2.69 2p86A1 GLN 51 HG3 -0.13 -0.00 -0.10 -0.04 2.39 2.11 2p86A1 GLN 51 HE21 -0.14 0.06 -0.01 -0.04 6.97 6.83 2p86A1 GLN 51 HE22 -0.07 0.07 -0.03 -0.04 7.69 7.61 2p86A1 MET 52 H -0.51 0.15 -0.39 -0.55 8.47 7.17 2p86A1 MET 52 HA -0.75 0.05 0.38 -0.75 4.52 3.44 2p86A1 MET 52 HB2 -0.20 -0.01 0.07 -0.04 2.15 1.97 2p86A1 MET 52 HB3 -0.23 0.19 0.08 -0.04 2.03 2.03 2p86A1 MET 52 HG2 -0.02 0.00 -0.32 -0.04 2.63 2.25 2p86A1 MET 52 HG3 0.17 -0.01 -0.01 -0.04 2.56 2.67 2p86A1 MET 52 HE3 -0.06 0.04 -0.01 -0.04 2.10 2.03 2p86A1 LEU 53 H -0.32 0.24 -0.26 -0.55 8.37 7.49 2p86A1 LEU 53 HA -0.41 0.05 0.57 -0.75 4.35 3.81 2p86A1 LEU 53 HB2 -0.44 0.09 0.16 -0.04 1.64 1.40 2p86A1 LEU 53 HB3 -0.15 -0.07 -0.01 -0.04 1.64 1.36 2p86A1 LEU 53 HG -0.18 0.06 0.03 -0.04 1.64 1.51 2p86A1 LEU 53 HD13 -0.22 -0.01 0.01 -0.04 0.93 0.66 2p86A1 LEU 53 HD23 0.03 0.00 -0.01 -0.04 0.89 0.86 2p86A1 VAL 54 H -0.29 0.53 -0.01 -0.55 8.24 7.92 2p86A1 VAL 54 HA 0.07 -0.06 0.32 -0.75 4.13 3.70 2p86A1 VAL 54 HB -0.12 0.02 0.09 -0.04 2.12 2.08 2p86A1 VAL 54 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.78 2p86A1 VAL 54 HG23 -0.18 0.01 -0.06 -0.04 0.95 0.68 2p86A1 SER 55 H -0.19 0.56 -0.24 -0.55 8.46 8.05 2p86A1 SER 55 HA -0.04 0.17 0.55 -0.75 4.49 4.42 2p86A1 SER 55 HB2 -0.03 -0.04 -0.01 -0.04 3.95 3.83 2p86A1 SER 55 HB3 0.06 0.02 -0.17 -0.04 3.93 3.80 2p86A1 CYS 56 H -0.29 0.26 -0.15 -0.55 8.50 7.77 2p86A1 CYS 56 HA -0.08 0.19 0.85 -0.75 4.58 4.79 2p86A1 CYS 56 HB2 -0.25 0.14 0.04 -0.04 2.97 2.86 2p86A1 CYS 56 HB3 0.16 -0.03 0.04 -0.04 2.97 3.10 2p86A1 ASP 57 H -0.65 0.36 0.09 -0.55 8.40 7.65 2p86A1 ASP 57 HA -2.62 0.00 0.66 -0.75 4.63 1.92 2p86A1 ASP 57 HB2 -1.05 -0.02 0.13 -0.04 2.71 1.73 2p86A1 ASP 57 HB3 -0.37 0.31 0.25 -0.04 2.70 2.84 2p86A1 THR 58 H -0.46 0.16 0.20 -0.55 8.28 7.63 2p86A1 THR 58 HA -0.15 0.23 0.44 -0.75 4.39 4.15 2p86A1 THR 58 HB 0.02 0.01 0.09 -0.04 4.32 4.39 2p86A1 THR 58 HG23 0.03 0.08 -0.02 -0.04 1.22 1.27 2p86A1 ILE 59 H -0.21 -0.10 -0.18 -0.55 8.25 7.20 2p86A1 ILE 59 HA -0.16 0.18 0.71 -0.75 4.18 4.17 2p86A1 ILE 59 HB -0.17 -0.13 0.01 -0.04 1.89 1.56 2p86A1 ILE 59 HG12 0.03 0.09 -0.04 -0.04 1.49 1.53 2p86A1 ILE 59 HG13 0.15 -0.07 0.00 -0.04 1.21 1.24 2p86A1 ILE 59 HG23 -0.16 -0.01 -0.08 -0.04 0.93 0.64 2p86A1 ILE 59 HD13 0.09 0.02 -0.03 -0.04 0.88 0.92 2p86A1 ASP 60 H -0.50 -0.09 -0.14 -0.55 8.40 7.12 2p86A1 ASP 60 HA -1.23 0.08 0.57 -0.75 4.63 3.30 2p86A1 ASP 60 HB2 -0.90 0.08 0.03 -0.04 2.71 1.88 2p86A1 ASP 60 HB3 -1.80 0.01 0.19 -0.04 2.70 1.05 2p86A1 PHE 61 H -0.62 0.46 0.24 -0.55 8.34 7.87 2p86A1 PHE 61 HA -0.11 0.29 0.68 -0.75 4.62 4.72 2p86A1 PHE 61 HB2 -0.12 0.01 -0.14 -0.04 3.15 2.86 2p86A1 PHE 61 HB3 -0.07 -0.03 0.07 -0.04 3.06 2.98 2p86A1 PHE 61 HD2 -0.15 0.02 -0.25 -0.04 7.28 6.87 2p86A1 PHE 61 HE2 -0.11 -0.03 -0.09 -0.04 7.38 7.10 2p86A1 PHE 61 HZ -0.10 -0.04 -0.04 -0.04 7.32 7.10 2p86A1 GLY 62 H 0.10 0.13 -0.13 -0.55 8.43 7.98 2p86A1 GLY 62 HA2 0.29 0.10 0.40 -0.51 4.01 4.29 2p86A1 GLY 62 HA3 0.14 0.11 0.51 -0.51 4.01 4.26 2p86A1 CYS 63 H 0.12 0.26 0.19 -0.55 8.50 8.52 2p86A1 CYS 63 HA 0.19 -0.05 0.28 -0.75 4.58 4.25 2p86A1 CYS 63 HB2 0.06 0.14 0.12 -0.04 2.97 3.25 2p86A1 CYS 63 HB3 0.07 -0.14 0.22 -0.04 2.97 3.08 2p86A1 GLY 64 H 0.16 0.57 -0.29 -0.55 8.43 8.33 2p86A1 GLY 64 HA2 0.06 0.04 0.58 -0.51 4.01 4.18 2p86A1 GLY 64 HA3 0.07 0.07 0.31 -0.51 4.01 3.94 2p86A1 GLY 65 H 0.30 0.32 -0.44 -0.55 8.43 8.06 2p86A1 GLY 65 HA2 0.27 0.09 0.31 -0.51 4.01 4.17 2p86A1 GLY 65 HA3 0.09 0.18 0.84 -0.51 4.01 4.62 2p86A1 GLY 66 H -0.23 0.32 0.21 -0.55 8.43 8.18 2p86A1 GLY 66 HA2 -0.81 0.13 0.47 -0.51 4.01 3.29 2p86A1 GLY 66 HA3 -2.33 0.01 0.26 -0.51 4.01 1.45 2p86A1 LEU 67 H -0.55 0.24 0.13 -0.55 8.37 7.63 2p86A1 LEU 67 HA -0.06 0.24 0.90 -0.75 4.35 4.67 2p86A1 LEU 67 HB2 -0.15 -0.10 0.06 -0.04 1.64 1.41 2p86A1 LEU 67 HB3 -0.06 -0.06 0.01 -0.04 1.64 1.50 2p86A1 LEU 67 HG -0.14 -0.01 -0.28 -0.04 1.64 1.17 2p86A1 LEU 67 HD13 -0.05 0.03 -0.06 -0.04 0.93 0.81 2p86A1 LEU 67 HD23 -0.03 0.06 -0.04 -0.04 0.89 0.84 2p86A1 MET 68 H 0.01 0.25 0.08 -0.55 8.47 8.27 2p86A1 MET 68 HA -0.16 0.09 0.42 -0.75 4.52 4.12 2p86A1 MET 68 HB2 -0.00 0.05 0.02 -0.04 2.15 2.17 2p86A1 MET 68 HB3 -0.27 0.06 -0.04 -0.04 2.03 1.75 2p86A1 MET 68 HG2 -0.05 0.07 -0.07 -0.04 2.63 2.53 2p86A1 MET 68 HG3 -0.07 0.14 0.08 -0.04 2.56 2.67 2p86A1 MET 68 HE3 -0.01 0.05 -0.16 -0.04 2.10 1.93 2p86A1 ASP 69 H -0.00 0.10 -0.23 -0.55 8.40 7.73 2p86A1 ASP 69 HA 0.09 0.11 0.29 -0.75 4.63 4.36 2p86A1 ASP 69 HB2 0.10 0.04 0.00 -0.04 2.71 2.80 2p86A1 ASP 69 HB3 0.03 -0.04 -0.04 -0.04 2.70 2.60 2p86A1 ASN 70 H -0.09 0.06 -0.31 -0.55 8.53 7.65 2p86A1 ASN 70 HA -0.03 0.13 0.47 -0.75 4.76 4.58 2p86A1 ASN 70 HB2 -0.27 0.03 0.09 -0.04 2.88 2.70 2p86A1 ASN 70 HB3 -0.20 -0.02 -0.08 -0.04 2.79 2.44 2p86A1 ASN 70 HD21 -0.21 0.11 -0.08 -0.04 7.03 6.81 2p86A1 ASN 70 HD22 -0.41 -0.13 -0.06 -0.04 7.74 7.10 2p86A1 ALA 71 H -0.12 0.40 -0.17 -0.55 8.40 7.96 2p86A1 ALA 71 HA 0.08 0.00 0.37 -0.75 4.34 4.03 2p86A1 ALA 71 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 2p86A1 PHE 72 H -0.26 0.59 -0.12 -0.55 8.34 8.00 2p86A1 PHE 72 HA -0.07 0.05 0.36 -0.75 4.62 4.19 2p86A1 PHE 72 HB2 -0.98 0.09 0.01 -0.04 3.15 2.23 2p86A1 PHE 72 HB3 -0.42 0.01 -0.16 -0.04 3.06 2.45 2p86A1 PHE 72 HD2 -0.23 0.00 -0.15 -0.04 7.28 6.86 2p86A1 PHE 72 HE2 -0.03 0.02 -0.12 -0.04 7.38 7.21 2p86A1 PHE 72 HZ -0.02 0.03 -0.04 -0.04 7.32 7.25 2p86A1 ASN 73 H 0.02 0.41 -0.28 -0.55 8.53 8.13 2p86A1 ASN 73 HA 0.11 0.05 0.51 -0.75 4.76 4.67 2p86A1 ASN 73 HB2 0.07 0.07 0.20 -0.04 2.88 3.18 2p86A1 ASN 73 HB3 0.07 -0.02 -0.02 -0.04 2.79 2.79 2p86A1 ASN 73 HD21 0.17 -0.03 -0.06 -0.04 7.03 7.06 2p86A1 ASN 73 HD22 0.09 -0.06 -0.07 -0.04 7.74 7.65 2p86A1 TRP 74 H 0.21 0.59 -0.09 -0.55 7.97 8.14 2p86A1 TRP 74 HA -0.03 0.04 0.38 -0.75 4.62 4.26 2p86A1 TRP 74 HB2 -0.07 -0.05 0.11 -0.04 3.23 3.17 2p86A1 TRP 74 HB3 -0.05 0.07 0.15 -0.04 3.23 3.35 2p86A1 TRP 74 HD1 -0.04 0.01 0.07 -0.04 7.22 7.21 2p86A1 TRP 74 HE1 -0.01 0.13 0.08 -0.04 10.20 10.36 2p86A1 TRP 74 HE3 -0.07 0.04 -0.19 -0.04 7.59 7.33 2p86A1 TRP 74 HZ2 0.01 0.10 -0.12 -0.04 7.44 7.39 2p86A1 TRP 74 HZ3 -0.15 -0.01 -0.14 -0.04 7.13 6.79 2p86A1 TRP 74 HH2 -0.04 -0.02 -0.13 -0.04 7.19 6.96 2p86A1 ILE 75 H 0.19 0.58 -0.16 -0.55 8.25 8.31 2p86A1 ILE 75 HA -0.37 0.04 0.31 -0.75 4.18 3.40 2p86A1 ILE 75 HB 0.07 0.08 0.08 -0.04 1.89 2.08 2p86A1 ILE 75 HG12 0.15 0.03 -0.04 -0.04 1.49 1.58 2p86A1 ILE 75 HG13 0.34 0.04 0.04 -0.04 1.21 1.58 2p86A1 ILE 75 HG23 -0.08 0.04 -0.37 -0.04 0.93 0.48 2p86A1 ILE 75 HD13 0.04 -0.04 -0.15 -0.04 0.88 0.69 2p86A1 VAL 76 H -0.03 0.48 -0.24 -0.55 8.24 7.90 2p86A1 VAL 76 HA -0.09 0.03 0.44 -0.75 4.13 3.76 2p86A1 VAL 76 HB 0.02 0.03 0.07 -0.04 2.12 2.21 2p86A1 VAL 76 HG13 -0.02 0.02 -0.17 -0.04 0.97 0.77 2p86A1 VAL 76 HG23 0.03 0.02 -0.23 -0.04 0.95 0.72 2p86A1 ASN 77 H -0.12 0.68 -0.01 -0.55 8.53 8.53 2p86A1 ASN 77 HA -0.09 0.15 0.55 -0.75 4.76 4.60 2p86A1 ASN 77 HB2 -0.07 0.07 0.09 -0.04 2.88 2.94 2p86A1 ASN 77 HB3 -0.06 -0.03 0.09 -0.04 2.79 2.75 2p86A1 ASN 77 HD21 0.02 -0.05 0.01 -0.04 7.03 6.98 2p86A1 ASN 77 HD22 0.01 -0.03 -0.00 -0.04 7.74 7.68 2p86A1 SER 78 H -0.49 0.43 -0.07 -0.55 8.46 7.80 2p86A1 SER 78 HA -0.27 0.21 0.96 -0.75 4.49 4.64 2p86A1 SER 78 HB2 -1.54 0.05 0.11 -0.04 3.95 2.54 2p86A1 SER 78 HB3 -0.43 -0.01 0.09 -0.04 3.93 3.54 2p86A1 ASN 79 H -0.63 0.30 0.01 -0.55 8.53 7.66 2p86A1 ASN 79 HA -0.35 0.19 0.92 -0.75 4.76 4.76 2p86A1 ASN 79 HB2 -1.67 -0.06 -0.07 -0.04 2.88 1.04 2p86A1 ASN 79 HB3 -0.58 0.09 0.19 -0.04 2.79 2.45 2p86A1 ASN 79 HD21 -0.70 -0.15 -0.03 -0.04 7.03 6.11 2p86A1 ASN 79 HD22 -0.43 0.46 0.11 -0.04 7.74 7.84 2p86A1 GLY 80 H -0.23 0.16 -0.20 -0.55 8.43 7.62 2p86A1 GLY 80 HA2 -0.10 0.08 0.32 -0.51 4.01 3.79 2p86A1 GLY 80 HA3 -0.09 0.01 0.29 -0.51 4.01 3.72 2p86A1 GLY 81 H -0.18 0.49 -0.10 -0.55 8.43 8.09 2p86A1 GLY 81 HA2 -0.09 -0.09 0.15 -0.51 4.01 3.47 2p86A1 GLY 81 HA3 -0.07 0.20 0.70 -0.51 4.01 4.32 2p86A1 ASN 82 H -0.18 0.52 -0.25 -0.55 8.53 8.07 2p86A1 ASN 82 HA -0.18 0.17 0.53 -0.75 4.76 4.53 2p86A1 ASN 82 HB2 -0.17 0.14 0.09 -0.04 2.88 2.90 2p86A1 ASN 82 HB3 -0.14 -0.12 -0.08 -0.04 2.79 2.40 2p86A1 ASN 82 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.97 2p86A1 ASN 82 HD22 0.04 -0.04 -0.02 -0.04 7.74 7.68 2p86A1 VAL 83 H -0.26 0.63 0.32 -0.55 8.24 8.37 2p86A1 VAL 83 HA -0.38 0.09 0.89 -0.75 4.13 3.97 2p86A1 VAL 83 HB -0.26 -0.02 0.03 -0.04 2.12 1.83 2p86A1 VAL 83 HG13 -0.15 0.01 -0.07 -0.04 0.97 0.71 2p86A1 VAL 83 HG23 -0.14 0.04 -0.30 -0.04 0.95 0.51 2p86A1 PHE 84 H -0.44 0.11 0.12 -0.55 8.34 7.58 2p86A1 PHE 84 HA -0.02 0.22 0.73 -0.75 4.62 4.80 2p86A1 PHE 84 HB2 -0.01 -0.08 0.05 -0.04 3.15 3.07 2p86A1 PHE 84 HB3 0.08 0.04 0.04 -0.04 3.06 3.18 2p86A1 PHE 84 HD2 0.00 0.02 -0.19 -0.04 7.28 7.07 2p86A1 PHE 84 HE2 0.06 0.03 -0.08 -0.04 7.38 7.35 2p86A1 PHE 84 HZ 0.10 0.05 -0.04 -0.04 7.32 7.38 2p86A1 THR 85 H 0.16 0.44 0.21 -0.55 8.28 8.55 2p86A1 THR 85 HA 0.03 0.19 0.71 -0.75 4.39 4.56 2p86A1 THR 85 HB 0.05 0.04 0.12 -0.04 4.32 4.50 2p86A1 THR 85 HG23 0.04 0.05 -0.08 -0.04 1.22 1.19 2p86A1 ALA 87 H 0.06 0.24 -0.18 -0.55 8.40 7.97 2p86A1 ALA 87 HA 0.06 0.09 0.29 -0.75 4.34 4.02 2p86A1 ALA 87 HB3 0.05 0.02 0.03 -0.04 1.41 1.47 2p86A1 SER 88 H 0.10 0.09 -0.45 -0.55 8.46 7.65 2p86A1 SER 88 HA 0.06 0.00 0.36 -0.75 4.49 4.15 2p86A1 SER 88 HB2 0.10 0.00 0.12 -0.04 3.95 4.13 2p86A1 SER 88 HB3 0.09 0.00 0.14 -0.04 3.93 4.12 2p86A1 TYR 89 H 0.19 0.33 -0.60 -0.55 8.29 7.65 2p86A1 TYR 89 HA 0.07 0.18 0.68 -0.75 4.56 4.74 2p86A1 TYR 89 HB2 -0.03 -0.04 -0.33 -0.04 3.06 2.62 2p86A1 TYR 89 HB3 0.03 -0.10 0.05 -0.04 2.98 2.91 2p86A1 TYR 89 HD2 -0.22 0.09 -0.14 -0.04 7.15 6.83 2p86A1 TYR 89 HE2 -0.04 0.01 -0.05 -0.04 6.85 6.73 2p86A1 PRO 90 HA 0.13 0.02 0.40 -0.51 4.44 4.48 2p86A1 PRO 90 HB2 0.10 0.04 -0.08 -0.04 2.28 2.29 2p86A1 PRO 90 HB3 0.09 0.06 0.03 -0.04 2.02 2.16 2p86A1 PRO 90 HG2 0.08 -0.01 -0.05 -0.04 2.03 2.01 2p86A1 PRO 90 HG3 0.06 0.08 -0.01 -0.04 2.03 2.12 2p86A1 PRO 90 HD2 0.10 0.10 0.01 -0.04 3.68 3.85 2p86A1 PRO 90 HD3 0.10 0.26 -0.28 -0.04 3.65 3.69 2p86A1 TYR 91 H 0.20 0.13 0.16 -0.55 8.29 8.23 2p86A1 TYR 91 HA 0.00 -0.01 0.58 -0.75 4.56 4.38 2p86A1 TYR 91 HB2 0.01 -0.05 0.15 -0.04 3.06 3.13 2p86A1 TYR 91 HB3 0.07 0.07 0.18 -0.04 2.98 3.25 2p86A1 TYR 91 HD2 -0.01 -0.02 -0.06 -0.04 7.15 7.01 2p86A1 TYR 91 HE2 0.01 0.08 -0.15 -0.04 6.85 6.75 2p86A1 VAL 92 H -0.31 0.12 0.24 -0.55 8.24 7.74 2p86A1 VAL 92 HA -0.09 0.21 0.88 -0.75 4.13 4.37 2p86A1 VAL 92 HB -0.05 -0.00 0.10 -0.04 2.12 2.13 2p86A1 VAL 92 HG13 0.01 0.04 -0.25 -0.04 0.97 0.74 2p86A1 VAL 92 HG23 -0.05 0.03 -0.08 -0.04 0.95 0.81 2p86A1 SER 93 H -1.02 -0.01 0.08 -0.55 8.46 6.97 2p86A1 SER 93 HA -0.19 0.36 0.63 -0.75 4.49 4.54 2p86A1 SER 93 HB2 -0.53 -0.12 0.07 -0.04 3.95 3.34 2p86A1 SER 93 HB3 -0.13 -0.01 0.10 -0.04 3.93 3.86 2p86A1 GLY 94 H -0.21 0.13 -0.47 -0.55 8.43 7.33 2p86A1 GLY 94 HA2 0.15 0.27 0.13 -0.51 4.01 4.05 2p86A1 GLY 94 HA3 0.12 0.05 0.16 -0.51 4.01 3.84 2p86A1 ASN 95 H -0.04 0.16 -0.28 -0.55 8.53 7.82 2p86A1 ASN 95 HA -0.01 0.19 0.93 -0.75 4.76 5.12 2p86A1 ASN 95 HB2 -0.02 -0.00 0.09 -0.04 2.88 2.91 2p86A1 ASN 95 HB3 -0.01 0.04 0.22 -0.04 2.79 2.99 2p86A1 ASN 95 HD21 0.01 0.01 -0.03 -0.04 7.03 6.97 2p86A1 ASN 95 HD22 -0.00 0.02 -0.00 -0.04 7.74 7.72 2p86A1 GLY 96 H -0.03 0.47 -0.29 -0.55 8.43 8.04 2p86A1 GLY 96 HA2 -0.01 0.10 0.36 -0.51 4.01 3.94 2p86A1 GLY 96 HA3 -0.01 0.08 0.49 -0.51 4.01 4.05 2p86A1 GLU 97 H -0.04 -0.03 -0.35 -0.55 8.60 7.63 2p86A1 GLU 97 HA -0.02 0.05 0.46 -0.75 4.29 4.03 2p86A1 GLU 97 HB2 -0.05 0.06 0.04 -0.04 2.09 2.10 2p86A1 GLU 97 HB3 -0.03 -0.00 -0.09 -0.04 1.99 1.84 2p86A1 GLU 97 HG2 -0.02 -0.01 -0.05 -0.04 2.34 2.22 2p86A1 GLU 97 HG3 -0.02 0.00 -0.01 -0.04 2.34 2.27 2p86A1 GLN 98 H -0.01 0.14 0.04 -0.55 8.47 8.09 2p86A1 GLN 98 HA -0.03 0.13 0.82 -0.75 4.36 4.52 2p86A1 GLN 98 HB2 0.00 -0.01 0.16 -0.04 2.15 2.25 2p86A1 GLN 98 HB3 0.01 0.06 0.07 -0.04 2.02 2.11 2p86A1 GLN 98 HG2 -0.01 -0.02 -0.13 -0.04 2.40 2.21 2p86A1 GLN 98 HG3 -0.00 0.21 -0.33 -0.04 2.39 2.23 2p86A1 GLN 98 HE21 0.03 -0.03 0.05 -0.04 6.97 6.97 2p86A1 GLN 98 HE22 0.01 0.14 0.04 -0.04 7.69 7.84 2p86A1 PRO 99 HA 0.01 0.03 0.45 -0.51 4.44 4.42 2p86A1 PRO 99 HB2 0.03 0.17 -0.01 -0.04 2.28 2.42 2p86A1 PRO 99 HB3 0.01 -0.02 0.05 -0.04 2.02 2.01 2p86A1 PRO 99 HG2 0.04 0.05 -0.07 -0.04 2.03 2.01 2p86A1 PRO 99 HG3 0.01 0.00 -0.05 -0.04 2.03 1.95 2p86A1 PRO 99 HD2 -0.03 0.09 -0.03 -0.04 3.68 3.68 2p86A1 PRO 99 HD3 -0.02 0.04 -0.32 -0.04 3.65 3.31 2p86A1 GLN 100 H 0.02 0.03 0.13 -0.55 8.47 8.10 2p86A1 GLN 100 HA 0.03 0.08 0.54 -0.75 4.36 4.26 2p86A1 GLN 100 HB2 0.03 0.03 0.16 -0.04 2.15 2.32 2p86A1 GLN 100 HB3 0.02 -0.06 0.16 -0.04 2.02 2.10 2p86A1 GLN 100 HG2 0.02 -0.13 -0.02 -0.04 2.40 2.23 2p86A1 GLN 100 HG3 0.04 0.36 -0.24 -0.04 2.39 2.51 2p86A1 GLN 100 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 2p86A1 GLN 100 HE22 0.01 -0.05 0.00 -0.04 7.69 7.61 2p86A1 CYS 101 H 0.05 0.16 0.15 -0.55 8.50 8.31 2p86A1 CYS 101 HA 0.17 -0.05 0.50 -0.75 4.58 4.45 2p86A1 CYS 101 HB2 0.06 0.31 0.05 -0.04 2.97 3.35 2p86A1 CYS 101 HB3 0.09 -0.00 0.02 -0.04 2.97 3.04 2p86A1 GLN 102 H 0.26 0.01 0.03 -0.55 8.47 8.21 2p86A1 GLN 102 HA 0.02 0.13 0.45 -0.75 4.36 4.20 2p86A1 GLN 102 HB2 -0.32 -0.15 0.16 -0.04 2.15 1.79 2p86A1 GLN 102 HB3 -0.06 0.03 0.01 -0.04 2.02 1.95 2p86A1 GLN 102 HG2 -0.11 0.04 -0.02 -0.04 2.40 2.26 2p86A1 GLN 102 HG3 -0.11 0.04 -0.01 -0.04 2.39 2.27 2p86A1 GLN 102 HE21 -0.22 0.02 0.00 -0.04 6.97 6.73 2p86A1 GLN 102 HE22 -0.11 0.01 -0.03 -0.04 7.69 7.51 2p86A1 MET 103 H 0.26 -0.05 -0.01 -0.55 8.47 8.13 2p86A1 MET 103 HA 0.44 -0.10 0.25 -0.75 4.52 4.35 2p86A1 MET 103 HB2 0.23 0.11 0.05 -0.04 2.15 2.49 2p86A1 MET 103 HB3 0.26 -0.02 0.00 -0.04 2.03 2.24 2p86A1 MET 103 HG2 0.46 -0.05 0.05 -0.04 2.63 3.05 2p86A1 MET 103 HG3 0.38 -0.10 0.06 -0.04 2.56 2.86 2p86A1 MET 103 HE3 0.36 0.02 -0.01 -0.04 2.10 2.43 2p86A1 ASN 104 H 0.10 -0.04 0.03 -0.55 8.53 8.07 2p86A1 ASN 104 HA -0.06 0.00 0.50 -0.75 4.76 4.44 2p86A1 ASN 104 HB2 -0.06 0.35 -1.12 -0.04 2.88 2.01 2p86A1 ASN 104 HB3 -0.21 -0.03 -0.09 -0.04 2.79 2.42 2p86A1 ASN 104 HD21 -0.03 -0.06 0.02 -0.04 7.03 6.92 2p86A1 ASN 104 HD22 -0.03 0.17 0.02 -0.04 7.74 7.86 2p86A1 GLY 105 H -0.10 0.15 0.11 -0.55 8.43 8.05 2p86A1 GLY 105 HA2 -0.10 0.05 0.29 -0.51 4.01 3.74 2p86A1 GLY 105 HA3 -0.16 0.13 0.46 -0.51 4.01 3.92 2p86A1 HIS 106 H -0.39 -0.11 -0.36 -0.55 8.41 7.01 2p86A1 HIS 106 HA -0.22 0.10 0.34 -0.75 4.63 4.09 2p86A1 HIS 106 HB2 -1.65 -0.04 -0.06 -0.04 3.26 1.47 2p86A1 HIS 106 HB3 -0.54 0.00 -0.09 -0.04 3.20 2.52 2p86A1 HIS 106 HD2 -0.25 0.24 -0.14 -0.04 6.97 6.79 2p86A1 HIS 106 HE1 -0.20 -0.07 -0.06 -0.04 7.75 7.38 2p86A1 GLU 107 H 0.00 0.07 0.17 -0.55 8.60 8.31 2p86A1 GLU 107 HA 0.04 0.10 0.48 -0.75 4.29 4.15 2p86A1 GLU 107 HB2 0.03 0.07 0.13 -0.04 2.09 2.28 2p86A1 GLU 107 HB3 0.07 -0.20 0.14 -0.04 1.99 1.95 2p86A1 GLU 107 HG2 0.06 0.10 -0.45 -0.04 2.34 2.00 2p86A1 GLU 107 HG3 0.04 0.07 -0.02 -0.04 2.34 2.39 2p86A1 ILE 108 H 0.09 0.19 0.17 -0.55 8.25 8.14 2p86A1 ILE 108 HA 0.23 0.03 0.52 -0.75 4.18 4.21 2p86A1 ILE 108 HB 0.06 0.00 0.14 -0.04 1.89 2.05 2p86A1 ILE 108 HG12 0.27 -0.03 -0.09 -0.04 1.49 1.61 2p86A1 ILE 108 HG13 0.19 0.10 -0.01 -0.04 1.21 1.45 2p86A1 ILE 108 HG23 -0.05 -0.00 -0.15 -0.04 0.93 0.69 2p86A1 ILE 108 HD13 0.09 0.00 -0.02 -0.04 0.88 0.92 2p86A1 GLY 109 H -0.03 0.46 0.39 -0.55 8.43 8.71 2p86A1 GLY 109 HA2 -0.06 0.10 0.67 -0.51 4.01 4.22 2p86A1 GLY 109 HA3 -0.13 -0.06 0.20 -0.51 4.01 3.51 2p86A1 ALA 110 H -0.41 0.38 0.25 -0.55 8.40 8.07 2p86A1 ALA 110 HA -2.50 0.18 0.62 -0.75 4.34 1.89 2p86A1 ALA 110 HB3 -0.98 0.01 -0.12 -0.04 1.41 0.29 2p86A1 ALA 111 H -0.78 0.30 0.18 -0.55 8.40 7.55 2p86A1 ALA 111 HA -0.17 0.36 0.85 -0.75 4.34 4.62 2p86A1 ALA 111 HB3 -0.02 0.01 -0.06 -0.04 1.41 1.30 2p86A1 ILE 112 H -0.04 0.67 0.33 -0.55 8.25 8.66 2p86A1 ILE 112 HA 0.07 0.16 1.00 -0.75 4.18 4.65 2p86A1 ILE 112 HB 0.02 0.03 0.15 -0.04 1.89 2.05 2p86A1 ILE 112 HG12 -0.00 0.07 -0.05 -0.04 1.49 1.46 2p86A1 ILE 112 HG13 0.01 0.01 -0.20 -0.04 1.21 0.99 2p86A1 ILE 112 HG23 0.05 -0.02 -0.25 -0.04 0.93 0.67 2p86A1 ILE 112 HD13 0.13 -0.01 -0.06 -0.04 0.88 0.90 2p86A1 THR 113 H 0.02 0.67 0.40 -0.55 8.28 8.82 2p86A1 THR 113 HA 0.00 0.22 1.07 -0.75 4.39 4.93 2p86A1 THR 113 HB 0.00 -0.04 0.06 -0.04 4.32 4.30 2p86A1 THR 113 HG23 0.03 -0.04 -0.12 -0.04 1.22 1.05 2p86A1 ASP 114 H 0.00 0.29 0.33 -0.55 8.40 8.47 2p86A1 ASP 114 HA 0.04 0.09 0.47 -0.75 4.63 4.48 2p86A1 ASP 114 HB2 -0.02 0.14 -0.37 -0.04 2.71 2.43 2p86A1 ASP 114 HB3 -0.03 -0.02 -0.11 -0.04 2.70 2.49 2p86A1 HIS 115 H -0.12 0.34 0.22 -0.55 8.41 8.30 2p86A1 HIS 115 HA -0.28 0.18 0.64 -0.75 4.63 4.42 2p86A1 HIS 115 HB2 -0.74 0.03 -0.10 -0.04 3.26 2.41 2p86A1 HIS 115 HB3 -0.65 -0.00 -0.09 -0.04 3.20 2.42 2p86A1 HIS 115 HD2 0.00 0.00 -0.25 -0.04 6.97 6.68 2p86A1 HIS 115 HE1 0.06 0.03 -0.08 -0.04 7.75 7.71 2p86A1 VAL 116 H -0.13 0.64 0.32 -0.55 8.24 8.52 2p86A1 VAL 116 HA -0.18 0.17 0.98 -0.75 4.13 4.34 2p86A1 VAL 116 HB -0.12 0.07 0.03 -0.04 2.12 2.06 2p86A1 VAL 116 HG13 -0.06 0.00 -0.19 -0.04 0.97 0.69 2p86A1 VAL 116 HG23 -0.09 0.03 -0.11 -0.04 0.95 0.73 2p86A1 ASP 117 H -0.11 0.19 0.18 -0.55 8.40 8.11 2p86A1 ASP 117 HA -0.05 0.19 0.96 -0.75 4.63 4.98 2p86A1 ASP 117 HB2 -0.06 -0.02 0.10 -0.04 2.71 2.69 2p86A1 ASP 117 HB3 -0.04 0.11 -0.01 -0.04 2.70 2.71 2p86A1 LEU 118 H -0.10 0.66 0.28 -0.55 8.37 8.66 2p86A1 LEU 118 HA -0.17 0.00 0.83 -0.75 4.35 4.26 2p86A1 LEU 118 HB2 -0.14 0.00 -0.02 -0.04 1.64 1.44 2p86A1 LEU 118 HB3 -0.13 0.00 -0.02 -0.04 1.64 1.45 2p86A1 LEU 118 HG -0.55 0.00 -0.11 -0.04 1.64 0.94 2p86A1 LEU 118 HD13 -0.46 -0.03 -0.38 -0.04 0.93 0.01 2p86A1 LEU 118 HD23 -0.28 0.00 -0.10 -0.04 0.89 0.48 2p86A1 PRO 119 HA -0.03 0.11 0.50 -0.51 4.44 4.51 2p86A1 PRO 119 HB2 -0.00 -0.00 -0.12 -0.04 2.28 2.12 2p86A1 PRO 119 HB3 -0.01 0.08 0.06 -0.04 2.02 2.10 2p86A1 PRO 119 HG2 -0.00 -0.06 0.00 -0.04 2.03 1.93 2p86A1 PRO 119 HG3 -0.01 0.09 0.03 -0.04 2.03 2.10 2p86A1 PRO 119 HD2 -0.08 0.09 0.16 -0.04 3.68 3.80 2p86A1 PRO 119 HD3 -0.06 0.23 0.16 -0.04 3.65 3.94 2p86A1 GLN 120 H -0.01 0.15 0.09 -0.55 8.47 8.15 2p86A1 GLN 120 HA -0.01 0.37 0.56 -0.75 4.36 4.53 2p86A1 GLN 120 HB2 0.00 -0.03 0.21 -0.04 2.15 2.29 2p86A1 GLN 120 HB3 0.00 -0.09 0.03 -0.04 2.02 1.93 2p86A1 GLN 120 HG2 -0.01 0.21 0.06 -0.04 2.40 2.61 2p86A1 GLN 120 HG3 -0.01 -0.04 0.10 -0.04 2.39 2.40 2p86A1 GLN 120 HE21 -0.00 -0.07 0.05 -0.04 6.97 6.91 2p86A1 GLN 120 HE22 -0.01 0.49 0.21 -0.04 7.69 8.35 2p86A1 ASP 121 H 0.02 0.50 -0.08 -0.55 8.40 8.28 2p86A1 ASP 121 HA 0.04 0.10 0.76 -0.75 4.63 4.78 2p86A1 ASP 121 HB2 0.02 0.11 -0.39 -0.04 2.71 2.41 2p86A1 ASP 121 HB3 0.03 -0.00 -0.01 -0.04 2.70 2.67 2p86A1 GLU 122 H 0.09 0.23 0.11 -0.55 8.60 8.48 2p86A1 GLU 122 HA 0.26 0.11 0.51 -0.75 4.29 4.42 2p86A1 GLU 122 HB2 0.14 0.06 0.11 -0.04 2.09 2.36 2p86A1 GLU 122 HB3 0.35 0.06 0.00 -0.04 1.99 2.36 2p86A1 GLU 122 HG2 0.36 0.08 0.00 -0.04 2.34 2.74 2p86A1 GLU 122 HG3 0.17 0.04 0.01 -0.04 2.34 2.52 2p86A1 ASP 123 H 0.06 0.10 -0.15 -0.55 8.40 7.87 2p86A1 ASP 123 HA -0.01 0.14 0.45 -0.75 4.63 4.45 2p86A1 ASP 123 HB2 0.03 -0.05 0.04 -0.04 2.71 2.69 2p86A1 ASP 123 HB3 0.01 0.12 -0.07 -0.04 2.70 2.72 2p86A1 ALA 124 H 0.06 0.04 -0.24 -0.55 8.40 7.71 2p86A1 ALA 124 HA 0.08 0.12 0.50 -0.75 4.34 4.28 2p86A1 ALA 124 HB3 0.04 0.04 0.05 -0.04 1.41 1.51 2p86A1 ILE 125 H 0.11 0.53 -0.14 -0.55 8.25 8.19 2p86A1 ILE 125 HA 0.08 0.05 0.42 -0.75 4.18 3.98 2p86A1 ILE 125 HB 0.14 -0.02 0.15 -0.04 1.89 2.12 2p86A1 ILE 125 HG12 -0.06 -0.02 -0.01 -0.04 1.49 1.36 2p86A1 ILE 125 HG13 0.01 0.10 0.06 -0.04 1.21 1.34 2p86A1 ILE 125 HG23 -0.16 -0.01 -0.15 -0.04 0.93 0.57 2p86A1 ILE 125 HD13 -0.05 -0.00 -0.10 -0.04 0.88 0.68 2p86A1 ALA 126 H 0.27 0.56 -0.15 -0.55 8.40 8.54 2p86A1 ALA 126 HA 0.41 -0.03 0.38 -0.75 4.34 4.35 2p86A1 ALA 126 HB3 -0.34 0.03 0.05 -0.04 1.41 1.11 2p86A1 ALA 127 H 0.13 0.50 -0.19 -0.55 8.40 8.28 2p86A1 ALA 127 HA 0.15 0.05 0.40 -0.75 4.34 4.19 2p86A1 ALA 127 HB3 0.10 0.02 0.08 -0.04 1.41 1.58 2p86A1 TYR 128 H 0.27 0.53 -0.18 -0.55 8.29 8.35 2p86A1 TYR 128 HA 0.08 0.06 0.48 -0.75 4.56 4.43 2p86A1 TYR 128 HB2 0.05 0.04 0.10 -0.04 3.06 3.21 2p86A1 TYR 128 HB3 0.06 0.01 0.09 -0.04 2.98 3.11 2p86A1 TYR 128 HD2 0.02 0.01 -0.19 -0.04 7.15 6.95 2p86A1 TYR 128 HE2 -0.02 0.03 -0.11 -0.04 6.85 6.71 2p86A1 LEU 129 H 0.33 0.64 -0.11 -0.55 8.37 8.68 2p86A1 LEU 129 HA 0.25 0.00 0.40 -0.75 4.35 4.25 2p86A1 LEU 129 HB2 0.30 0.00 0.03 -0.04 1.64 1.94 2p86A1 LEU 129 HB3 0.46 0.09 0.10 -0.04 1.64 2.25 2p86A1 LEU 129 HG 0.60 0.00 -0.45 -0.04 1.64 1.75 2p86A1 LEU 129 HD13 0.26 0.03 -0.25 -0.04 0.93 0.93 2p86A1 LEU 129 HD23 0.63 -0.06 -0.24 -0.04 0.89 1.18 2p86A1 ALA 130 H 0.35 0.63 -0.21 -0.55 8.40 8.62 2p86A1 ALA 130 HA 0.34 -0.07 0.32 -0.75 4.34 4.17 2p86A1 ALA 130 HB3 0.21 0.01 0.06 -0.04 1.41 1.64 2p86A1 GLU 131 H 0.14 0.33 -0.33 -0.55 8.60 8.20 2p86A1 GLU 131 HA 0.13 0.07 0.60 -0.75 4.29 4.33 2p86A1 GLU 131 HB2 0.03 -0.01 0.10 -0.04 2.09 2.16 2p86A1 GLU 131 HB3 -0.10 0.05 0.14 -0.04 1.99 2.03 2p86A1 GLU 131 HG2 -0.05 -0.07 -0.01 -0.04 2.34 2.17 2p86A1 GLU 131 HG3 -0.05 0.04 -0.11 -0.04 2.34 2.18 2p86A1 ASN 132 H 0.03 0.29 -0.09 -0.55 8.53 8.21 2p86A1 ASN 132 HA -0.13 0.21 0.67 -0.75 4.76 4.75 2p86A1 ASN 132 HB2 -0.46 0.09 0.01 -0.04 2.88 2.49 2p86A1 ASN 132 HB3 -0.26 -0.04 0.01 -0.04 2.79 2.45 2p86A1 ASN 132 HD21 -0.68 -0.06 -0.03 -0.04 7.03 6.21 2p86A1 ASN 132 HD22 -1.99 0.00 0.03 -0.04 7.74 5.75 2p86A1 GLY 133 H -0.15 0.40 0.13 -0.55 8.43 8.26 2p86A1 GLY 133 HA2 -2.68 -0.05 0.30 -0.51 4.01 1.08 2p86A1 GLY 133 HA3 -0.92 0.23 0.84 -0.51 4.01 3.65 2p86A1 PRO 134 HA -0.00 0.14 0.53 -0.51 4.44 4.59 2p86A1 PRO 134 HB2 -0.04 0.02 0.00 -0.04 2.28 2.22 2p86A1 PRO 134 HB3 0.04 -0.04 -0.03 -0.04 2.02 1.95 2p86A1 PRO 134 HG2 -0.03 0.13 0.04 -0.04 2.03 2.13 2p86A1 PRO 134 HG3 0.06 -0.08 0.09 -0.04 2.03 2.06 2p86A1 PRO 134 HD2 -0.44 0.15 0.22 -0.04 3.68 3.57 2p86A1 PRO 134 HD3 -1.22 0.08 0.22 -0.04 3.65 2.69 2p86A1 LEU 135 H 0.04 0.39 0.38 -0.55 8.37 8.63 2p86A1 LEU 135 HA 0.03 0.21 0.93 -0.75 4.35 4.77 2p86A1 LEU 135 HB2 -0.01 -0.15 0.10 -0.04 1.64 1.55 2p86A1 LEU 135 HB3 -0.00 0.05 0.04 -0.04 1.64 1.69 2p86A1 LEU 135 HG 0.10 0.07 -0.04 -0.04 1.64 1.73 2p86A1 LEU 135 HD13 0.11 -0.05 -0.08 -0.04 0.93 0.87 2p86A1 LEU 135 HD23 0.18 0.05 -0.26 -0.04 0.89 0.81 2p86A1 ALA 136 H 0.08 0.40 0.39 -0.55 8.40 8.72 2p86A1 ALA 136 HA 0.00 0.17 0.89 -0.75 4.34 4.64 2p86A1 ALA 136 HB3 0.13 -0.02 0.05 -0.04 1.41 1.52 2p86A1 ILE 137 H -0.06 0.59 0.41 -0.55 8.25 8.65 2p86A1 ILE 137 HA -0.05 0.30 0.95 -0.75 4.18 4.61 2p86A1 ILE 137 HB -0.13 0.13 0.04 -0.04 1.89 1.90 2p86A1 ILE 137 HG12 -0.10 -0.03 -0.24 -0.04 1.49 1.08 2p86A1 ILE 137 HG13 -0.12 -0.08 -0.49 -0.04 1.21 0.48 2p86A1 ILE 137 HG23 -0.15 0.01 -0.26 -0.04 0.93 0.49 2p86A1 ILE 137 HD13 -0.17 -0.00 -0.18 -0.04 0.88 0.49 2p86A1 ALA 138 H -0.06 0.22 0.15 -0.55 8.40 8.17 2p86A1 ALA 138 HA -0.09 0.27 1.18 -0.75 4.34 4.94 2p86A1 ALA 138 HB3 -0.03 -0.04 0.08 -0.04 1.41 1.38 2p86A1 VAL 139 H -0.11 0.57 0.33 -0.55 8.24 8.48 2p86A1 VAL 139 HA -0.06 0.31 0.67 -0.75 4.13 4.30 2p86A1 VAL 139 HB -0.13 0.11 -0.03 -0.04 2.12 2.03 2p86A1 VAL 139 HG13 -0.04 -0.01 -0.38 -0.04 0.97 0.50 2p86A1 VAL 139 HG23 -0.52 -0.04 -0.35 -0.04 0.95 -0.00 2p86A1 ASP 140 H -0.03 0.67 0.19 -0.55 8.40 8.68 2p86A1 ASP 140 HA -0.03 0.17 0.92 -0.75 4.63 4.94 2p86A1 ASP 140 HB2 0.01 -0.06 -0.06 -0.04 2.71 2.55 2p86A1 ASP 140 HB3 0.02 0.17 0.25 -0.04 2.70 3.10 2p86A1 ALA 141 H -0.06 0.24 0.07 -0.55 8.40 8.10 2p86A1 ALA 141 HA -0.53 0.15 0.58 -0.75 4.34 3.79 2p86A1 ALA 141 HB3 -0.10 0.04 0.01 -0.04 1.41 1.32 2p86A1 THR 142 H 0.04 0.10 -0.30 -0.55 8.28 7.57 2p86A1 THR 142 HA 0.09 0.14 0.27 -0.75 4.39 4.14 2p86A1 THR 142 HB 0.08 -0.07 0.10 -0.04 4.32 4.39 2p86A1 THR 142 HG23 0.07 0.03 -0.06 -0.04 1.22 1.22 2p86A1 SER 143 H 0.20 0.13 -0.15 -0.55 8.46 8.10 2p86A1 SER 143 HA 0.20 0.18 0.44 -0.75 4.49 4.55 2p86A1 SER 143 HB2 0.26 0.04 0.05 -0.04 3.95 4.25 2p86A1 SER 143 HB3 0.19 0.07 0.08 -0.04 3.93 4.22 2p86A1 PHE 144 H 0.54 0.21 -0.44 -0.55 8.34 8.09 2p86A1 PHE 144 HA 0.38 0.05 0.52 -0.75 4.62 4.81 2p86A1 PHE 144 HB2 0.28 0.19 0.10 -0.04 3.15 3.68 2p86A1 PHE 144 HB3 0.18 0.02 -0.04 -0.04 3.06 3.18 2p86A1 PHE 144 HD2 -0.28 -0.07 -0.10 -0.04 7.28 6.79 2p86A1 PHE 144 HE2 -0.11 -0.01 -0.15 -0.04 7.38 7.08 2p86A1 PHE 144 HZ -0.06 0.01 -0.19 -0.04 7.32 7.04 2p86A1 MET 145 H 0.40 0.34 -0.29 -0.55 8.47 8.37 2p86A1 MET 145 HA 0.42 0.04 0.25 -0.75 4.52 4.47 2p86A1 MET 145 HB2 0.17 0.08 0.09 -0.04 2.15 2.45 2p86A1 MET 145 HB3 0.11 0.00 0.06 -0.04 2.03 2.16 2p86A1 MET 145 HG2 0.20 0.11 0.09 -0.04 2.63 2.98 2p86A1 MET 145 HG3 0.06 -0.03 0.04 -0.04 2.56 2.59 2p86A1 MET 145 HE3 -0.01 -0.01 -0.06 -0.04 2.10 1.98 2p86A1 ASP 146 H 0.30 0.12 -0.39 -0.55 8.40 7.88 2p86A1 ASP 146 HA 0.18 0.23 0.76 -0.75 4.63 5.04 2p86A1 ASP 146 HB2 0.14 -0.04 0.06 -0.04 2.71 2.83 2p86A1 ASP 146 HB3 0.10 -0.00 0.15 -0.04 2.70 2.90 2p86A1 TYR 147 H 0.47 0.36 -0.29 -0.55 8.29 8.28 2p86A1 TYR 147 HA -0.01 -0.01 0.41 -0.75 4.56 4.20 2p86A1 TYR 147 HB2 0.08 0.01 0.15 -0.04 3.06 3.26 2p86A1 TYR 147 HB3 -0.00 0.11 0.16 -0.04 2.98 3.20 2p86A1 TYR 147 HD2 -0.79 0.04 -0.05 -0.04 7.15 6.31 2p86A1 TYR 147 HE2 -0.33 0.16 -0.05 -0.04 6.85 6.59 2p86A1 ASN 148 H -0.49 0.13 0.15 -0.55 8.53 7.78 2p86A1 ASN 148 HA -0.44 0.21 0.98 -0.75 4.76 4.75 2p86A1 ASN 148 HB2 -0.22 0.01 -0.02 -0.04 2.88 2.61 2p86A1 ASN 148 HB3 -0.19 -0.00 0.19 -0.04 2.79 2.75 2p86A1 ASN 148 HD21 -0.02 -0.02 -0.09 -0.04 7.03 6.86 2p86A1 ASN 148 HD22 -0.09 0.05 -0.22 -0.04 7.74 7.44 2p86A1 GLY 149 H -2.11 -0.01 0.02 -0.55 8.43 5.79 2p86A1 GLY 149 HA2 -0.59 -0.05 0.27 -0.51 4.01 3.13 2p86A1 GLY 149 HA3 -0.37 0.25 0.61 -0.51 4.01 3.98 2p86A1 GLY 150 H -0.09 0.08 0.13 -0.55 8.43 8.01 2p86A1 GLY 150 HA2 -0.06 0.05 0.31 -0.51 4.01 3.81 2p86A1 GLY 150 HA3 -0.04 0.19 0.64 -0.51 4.01 4.30 2p86A1 ILE 151 H -0.00 0.20 0.10 -0.55 8.25 8.00 2p86A1 ILE 151 HA 0.00 0.23 0.63 -0.75 4.18 4.29 2p86A1 ILE 151 HB 0.02 0.02 0.08 -0.04 1.89 1.97 2p86A1 ILE 151 HG12 -0.26 -0.02 -0.20 -0.04 1.49 0.97 2p86A1 ILE 151 HG13 -0.14 -0.14 -0.18 -0.04 1.21 0.71 2p86A1 ILE 151 HG23 0.09 0.01 -0.40 -0.04 0.93 0.58 2p86A1 ILE 151 HD13 0.02 0.06 -0.12 -0.04 0.88 0.80 2p86A1 LEU 152 H 0.02 0.59 0.31 -0.55 8.37 8.74 2p86A1 LEU 152 HA 0.08 0.10 0.67 -0.75 4.35 4.44 2p86A1 LEU 152 HB2 0.04 -0.06 0.16 -0.04 1.64 1.73 2p86A1 LEU 152 HB3 0.08 -0.18 -0.05 -0.04 1.64 1.45 2p86A1 LEU 152 HG -0.12 0.18 0.07 -0.04 1.64 1.73 2p86A1 LEU 152 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 2p86A1 LEU 152 HD23 0.20 0.01 -0.10 -0.04 0.89 0.96 2p86A1 THR 153 H 0.06 0.10 0.23 -0.55 8.28 8.12 2p86A1 THR 153 HA 0.07 0.14 0.91 -0.75 4.39 4.76 2p86A1 THR 153 HB 0.05 0.03 0.12 -0.04 4.32 4.47 2p86A1 THR 153 HG23 0.05 0.07 -0.13 -0.04 1.22 1.16 2p86A1 SER 154 H 0.07 0.01 0.05 -0.55 8.46 8.04 2p86A1 SER 154 HA 0.06 0.00 0.76 -0.75 4.49 4.56 2p86A1 SER 154 HB2 0.05 0.00 -0.08 -0.04 3.95 3.88 2p86A1 SER 154 HB3 0.06 0.00 0.12 -0.04 3.93 4.06 2p86A1 CYS 155 H 0.09 0.12 -0.22 -0.55 8.50 7.94 2p86A1 CYS 155 HA 0.12 0.05 0.38 -0.75 4.58 4.37 2p86A1 CYS 155 HB2 0.12 0.01 -0.03 -0.04 2.97 3.04 2p86A1 CYS 155 HB3 0.11 -0.17 0.00 -0.04 2.97 2.88 2p86A1 THR 156 H 0.11 0.06 0.19 -0.55 8.28 8.09 2p86A1 THR 156 HA 0.06 0.14 0.53 -0.75 4.39 4.37 2p86A1 THR 156 HB 0.09 -0.17 0.16 -0.04 4.32 4.35 2p86A1 THR 156 HG23 0.05 -0.01 -0.06 -0.04 1.22 1.16 2p86A1 SER 157 H 0.05 0.24 0.07 -0.55 8.46 8.27 2p86A1 SER 157 HA 0.04 0.07 0.75 -0.75 4.49 4.60 2p86A1 SER 157 HB2 0.04 0.11 0.18 -0.04 3.95 4.25 2p86A1 SER 157 HB3 0.04 0.01 0.11 -0.04 3.93 4.05 2p86A1 GLU 158 H 0.03 0.02 -0.04 -0.55 8.60 8.06 2p86A1 GLU 158 HA 0.02 0.00 0.68 -0.75 4.29 4.23 2p86A1 GLU 158 HB2 0.02 -0.06 0.03 -0.04 2.09 2.05 2p86A1 GLU 158 HB3 0.02 0.00 -0.07 -0.04 1.99 1.90 2p86A1 GLU 158 HG2 0.02 0.00 -0.07 -0.04 2.34 2.25 2p86A1 GLU 158 HG3 0.03 -0.22 -0.18 -0.04 2.34 1.93 2p86A1 GLN 159 H 0.01 0.08 0.07 -0.55 8.47 8.09 2p86A1 GLN 159 HA 0.01 0.18 0.73 -0.75 4.36 4.53 2p86A1 GLN 159 HB2 0.01 0.12 -0.17 -0.04 2.15 2.06 2p86A1 GLN 159 HB3 0.01 -0.10 -0.01 -0.04 2.02 1.89 2p86A1 GLN 159 HG2 0.00 0.00 -0.06 -0.04 2.40 2.31 2p86A1 GLN 159 HG3 0.00 0.10 -0.33 -0.04 2.39 2.13 2p86A1 GLN 159 HE21 0.00 -0.05 0.04 -0.04 6.97 6.92 2p86A1 GLN 159 HE22 0.00 0.43 0.04 -0.04 7.69 8.12 2p86A1 LEU 160 H 0.00 0.19 0.04 -0.55 8.37 8.05 2p86A1 LEU 160 HA -0.01 0.02 0.16 -0.75 4.35 3.76 2p86A1 LEU 160 HB2 -0.00 0.04 0.07 -0.04 1.64 1.70 2p86A1 LEU 160 HB3 -0.01 -0.01 -0.08 -0.04 1.64 1.51 2p86A1 LEU 160 HG -0.00 -0.03 -0.04 -0.04 1.64 1.52 2p86A1 LEU 160 HD13 -0.01 0.00 -0.08 -0.04 0.93 0.81 2p86A1 LEU 160 HD23 -0.02 -0.01 -0.30 -0.04 0.89 0.52 2p86A1 ASP 161 H 0.00 0.50 0.47 -0.55 8.40 8.83 2p86A1 ASP 161 HA 0.03 0.17 0.65 -0.75 4.63 4.72 2p86A1 ASP 161 HB2 0.02 0.03 0.20 -0.04 2.71 2.92 2p86A1 ASP 161 HB3 0.01 0.11 -0.22 -0.04 2.70 2.55 2p86A1 HIS 162 H 0.04 0.29 0.34 -0.55 8.41 8.53 2p86A1 HIS 162 HA 0.01 0.09 0.82 -0.75 4.63 4.80 2p86A1 HIS 162 HB2 -0.07 0.03 -0.26 -0.04 3.26 2.92 2p86A1 HIS 162 HB3 -0.24 -0.03 -0.04 -0.04 3.20 2.85 2p86A1 HIS 162 HD2 -0.74 -0.04 -0.14 -0.04 6.97 6.00 2p86A1 HIS 162 HE1 -0.10 -0.05 0.07 -0.04 7.75 7.62 2p86A1 GLY 163 H 0.12 0.12 0.11 -0.55 8.43 8.24 2p86A1 GLY 163 HA2 -0.14 0.33 1.08 -0.51 4.01 4.76 2p86A1 GLY 163 HA3 -0.04 -0.06 0.30 -0.51 4.01 3.70 2p86A1 VAL 164 H -0.20 0.75 0.35 -0.55 8.24 8.60 2p86A1 VAL 164 HA -0.25 0.13 0.73 -0.75 4.13 3.99 2p86A1 VAL 164 HB -0.17 0.12 0.03 -0.04 2.12 2.06 2p86A1 VAL 164 HG13 -0.72 -0.05 -0.29 -0.04 0.97 -0.13 2p86A1 VAL 164 HG23 -0.15 -0.01 -0.28 -0.04 0.95 0.47 2p86A1 LEU 165 H -0.09 0.51 0.24 -0.55 8.37 8.49 2p86A1 LEU 165 HA -0.02 0.27 1.08 -0.75 4.35 4.93 2p86A1 LEU 165 HB2 -0.02 -0.02 -0.09 -0.04 1.64 1.46 2p86A1 LEU 165 HB3 -0.01 -0.04 0.14 -0.04 1.64 1.69 2p86A1 LEU 165 HG 0.05 0.03 -0.38 -0.04 1.64 1.30 2p86A1 LEU 165 HD13 0.01 0.06 -0.36 -0.04 0.93 0.60 2p86A1 LEU 165 HD23 0.05 -0.00 -0.13 -0.04 0.89 0.76 2p86A1 LEU 166 H -0.01 0.81 0.35 -0.55 8.37 8.97 2p86A1 LEU 166 HA 0.08 0.09 0.82 -0.75 4.35 4.58 2p86A1 LEU 166 HB2 -0.13 -0.02 0.07 -0.04 1.64 1.52 2p86A1 LEU 166 HB3 -0.03 -0.01 0.26 -0.04 1.64 1.83 2p86A1 LEU 166 HG 0.13 -0.01 -0.09 -0.04 1.64 1.63 2p86A1 LEU 166 HD13 -0.12 0.02 0.00 -0.04 0.93 0.80 2p86A1 LEU 166 HD23 -0.58 0.00 -0.07 -0.04 0.89 0.20 2p86A1 VAL 167 H 0.24 0.63 0.45 -0.55 8.24 9.01 2p86A1 VAL 167 HA 0.27 0.21 0.91 -0.75 4.13 4.76 2p86A1 VAL 167 HB 0.29 -0.12 0.07 -0.04 2.12 2.32 2p86A1 VAL 167 HG13 0.23 0.04 -0.19 -0.04 0.97 1.01 2p86A1 VAL 167 HG23 0.29 0.02 -0.19 -0.04 0.95 1.03 2p86A1 GLY 168 H 0.36 0.31 0.32 -0.55 8.43 8.87 2p86A1 GLY 168 HA2 0.27 0.07 0.37 -0.51 4.01 4.21 2p86A1 GLY 168 HA3 0.15 0.09 0.57 -0.51 4.01 4.31 2p86A1 TYR 169 H -0.16 0.58 0.47 -0.55 8.29 8.63 2p86A1 TYR 169 HA 0.02 0.12 0.70 -0.75 4.56 4.64 2p86A1 TYR 169 HB2 -0.50 0.09 0.13 -0.04 3.06 2.74 2p86A1 TYR 169 HB3 -0.03 -0.00 0.03 -0.04 2.98 2.94 2p86A1 TYR 169 HD2 0.01 -0.03 -0.26 -0.04 7.15 6.83 2p86A1 TYR 169 HE2 0.02 0.18 -0.23 -0.04 6.85 6.78 2p86A1 ASN 170 H -0.41 0.63 0.28 -0.55 8.53 8.48 2p86A1 ASN 170 HA -0.27 0.11 0.86 -0.75 4.76 4.71 2p86A1 ASN 170 HB2 -0.40 0.03 -0.17 -0.04 2.88 2.29 2p86A1 ASN 170 HB3 -1.44 -0.01 0.07 -0.04 2.79 1.37 2p86A1 ASN 170 HD21 -0.02 0.12 -0.10 -0.04 7.03 6.99 2p86A1 ASN 170 HD22 0.06 -0.03 -0.11 -0.04 7.74 7.62 2p86A1 ASP 171 H -0.06 0.84 0.34 -0.55 8.40 8.97 2p86A1 ASP 171 HA -0.15 0.04 0.85 -0.75 4.63 4.61 2p86A1 ASP 171 HB2 -0.03 0.11 0.21 -0.04 2.71 2.96 2p86A1 ASP 171 HB3 -0.07 -0.01 0.13 -0.04 2.70 2.71 2p86A1 ALA 172 H -0.11 0.06 -0.15 -0.55 8.40 7.65 2p86A1 ALA 172 HA -0.04 0.15 0.61 -0.75 4.34 4.30 2p86A1 ALA 172 HB3 -0.05 -0.00 0.10 -0.04 1.41 1.41 2p86A1 SER 173 H -0.04 0.68 -0.27 -0.55 8.46 8.28 2p86A1 SER 173 HA 0.03 0.05 0.51 -0.75 4.49 4.32 2p86A1 SER 173 HB2 0.09 -0.01 -0.34 -0.04 3.95 3.65 2p86A1 SER 173 HB3 -0.03 0.02 -0.32 -0.04 3.93 3.57 2p86A1 ASN 174 H 0.04 0.18 -0.00 -0.55 8.53 8.20 2p86A1 ASN 174 HA 0.02 0.13 0.85 -0.75 4.76 5.00 2p86A1 ASN 174 HB2 0.02 -0.01 0.19 -0.04 2.88 3.04 2p86A1 ASN 174 HB3 0.01 0.01 0.08 -0.04 2.79 2.86 2p86A1 ASN 174 HD21 -0.00 -0.00 -0.07 -0.04 7.03 6.92 2p86A1 ASN 174 HD22 0.00 0.07 0.04 -0.04 7.74 7.81 2p86A1 PRO 175 HA 0.02 0.13 0.40 -0.51 4.44 4.48 2p86A1 PRO 175 HB2 0.02 0.11 0.06 -0.04 2.28 2.44 2p86A1 PRO 175 HB3 0.03 -0.03 0.08 -0.04 2.02 2.06 2p86A1 PRO 175 HG2 0.08 0.04 -0.15 -0.04 2.03 1.96 2p86A1 PRO 175 HG3 0.05 -0.03 -0.01 -0.04 2.03 2.00 2p86A1 PRO 175 HD2 0.07 0.02 0.20 -0.04 3.68 3.93 2p86A1 PRO 175 HD3 0.04 0.09 0.20 -0.04 3.65 3.94 2p86A1 PRO 176 HA -0.14 0.25 0.67 -0.51 4.44 4.71 2p86A1 PRO 176 HB2 -0.19 -0.07 0.06 -0.04 2.28 2.04 2p86A1 PRO 176 HB3 -0.18 -0.02 0.23 -0.04 2.02 2.01 2p86A1 PRO 176 HG2 -0.09 0.03 0.19 -0.04 2.03 2.12 2p86A1 PRO 176 HG3 -0.08 0.13 0.25 -0.04 2.03 2.30 2p86A1 PRO 176 HD2 -0.03 0.02 0.28 -0.04 3.68 3.91 2p86A1 PRO 176 HD3 -0.03 0.18 0.31 -0.04 3.65 4.08 2p86A1 TYR 177 H -0.43 0.49 0.33 -0.55 8.29 8.13 2p86A1 TYR 177 HA -0.07 0.08 0.96 -0.75 4.56 4.78 2p86A1 TYR 177 HB2 0.06 0.04 -0.04 -0.04 3.06 3.08 2p86A1 TYR 177 HB3 0.01 0.07 -0.33 -0.04 2.98 2.70 2p86A1 TYR 177 HD2 0.04 0.13 -0.36 -0.04 7.15 6.92 2p86A1 TYR 177 HE2 0.00 -0.00 -0.17 -0.04 6.85 6.64 2p86A1 TRP 178 H 0.32 0.62 0.24 -0.55 7.97 8.60 2p86A1 TRP 178 HA 0.21 0.20 1.01 -0.75 4.62 5.28 2p86A1 TRP 178 HB2 0.12 -0.05 0.05 -0.04 3.23 3.31 2p86A1 TRP 178 HB3 0.14 0.04 -0.01 -0.04 3.23 3.36 2p86A1 TRP 178 HD1 0.07 0.15 -0.13 -0.04 7.22 7.27 2p86A1 TRP 178 HE1 0.02 -0.20 0.04 -0.04 10.20 10.02 2p86A1 TRP 178 HE3 0.20 0.26 0.07 -0.04 7.59 8.08 2p86A1 TRP 178 HZ2 -0.04 -0.14 0.02 -0.04 7.44 7.24 2p86A1 TRP 178 HZ3 0.12 0.04 -0.14 -0.04 7.13 7.10 2p86A1 TRP 178 HH2 -0.08 0.03 -0.05 -0.04 7.19 7.04 2p86A1 ILE 179 H 0.49 0.68 0.22 -0.55 8.25 9.09 2p86A1 ILE 179 HA 0.27 0.22 0.89 -0.75 4.18 4.80 2p86A1 ILE 179 HB 0.25 -0.12 0.03 -0.04 1.89 2.01 2p86A1 ILE 179 HG12 0.32 0.07 -0.22 -0.04 1.49 1.61 2p86A1 ILE 179 HG13 0.39 -0.06 -0.46 -0.04 1.21 1.04 2p86A1 ILE 179 HG23 0.13 0.01 -0.19 -0.04 0.93 0.85 2p86A1 ILE 179 HD13 0.14 0.01 -0.13 -0.04 0.88 0.85 2p86A1 ILE 180 H 0.23 0.62 0.31 -0.55 8.25 8.85 2p86A1 ILE 180 HA 0.16 0.23 1.12 -0.75 4.18 4.93 2p86A1 ILE 180 HB 0.08 0.05 0.08 -0.04 1.89 2.05 2p86A1 ILE 180 HG12 0.03 0.03 -0.20 -0.04 1.49 1.31 2p86A1 ILE 180 HG13 0.17 -0.10 -0.52 -0.04 1.21 0.72 2p86A1 ILE 180 HG23 0.05 -0.02 -0.33 -0.04 0.93 0.58 2p86A1 ILE 180 HD13 0.09 -0.01 -0.19 -0.04 0.88 0.72 2p86A1 LYS 181 H 0.07 0.68 0.35 -0.55 8.42 8.97 2p86A1 LYS 181 HA -0.73 0.12 0.77 -0.75 4.32 3.73 2p86A1 LYS 181 HB2 0.06 -0.03 0.08 -0.04 1.87 1.93 2p86A1 LYS 181 HB3 -0.06 -0.08 0.20 -0.04 1.79 1.81 2p86A1 LYS 181 HG2 -0.25 0.17 -0.11 -0.04 1.46 1.22 2p86A1 LYS 181 HG3 -0.57 0.02 -0.00 -0.04 1.46 0.87 2p86A1 LYS 181 HD2 0.08 -0.02 -0.06 -0.04 1.69 1.66 2p86A1 LYS 181 HD3 -0.02 -0.08 -0.06 -0.04 1.68 1.48 2p86A1 LYS 181 HE2 -0.04 -0.13 -0.08 -0.04 2.99 2.71 2p86A1 LYS 181 HE3 0.06 0.08 -0.21 -0.04 2.99 2.88 2p86A1 ASN 182 H -0.26 0.57 0.34 -0.55 8.53 8.63 2p86A1 ASN 182 HA -0.36 0.07 0.80 -0.75 4.76 4.52 2p86A1 ASN 182 HB2 -0.31 -0.00 -0.02 -0.04 2.88 2.50 2p86A1 ASN 182 HB3 -0.50 0.13 0.04 -0.04 2.79 2.42 2p86A1 ASN 182 HD21 -3.87 0.00 -0.06 -0.04 7.03 3.06 2p86A1 ASN 182 HD22 -3.33 0.08 -0.10 -0.04 7.74 4.35 2p86A1 SER 183 H -0.57 0.14 0.11 -0.55 8.46 7.59 2p86A1 SER 183 HA -0.28 0.29 0.80 -0.75 4.49 4.55 2p86A1 SER 183 HB2 -1.06 -0.11 0.12 -0.04 3.95 2.87 2p86A1 SER 183 HB3 -0.30 0.07 -0.06 -0.04 3.93 3.60 2p86A1 TRP 184 H -0.17 0.27 -0.13 -0.55 7.97 7.40 2p86A1 TRP 184 HA -0.24 0.09 0.89 -0.75 4.62 4.60 2p86A1 TRP 184 HB2 -0.59 0.06 0.08 -0.04 3.23 2.73 2p86A1 TRP 184 HB3 -0.30 0.06 0.20 -0.04 3.23 3.15 2p86A1 TRP 184 HD1 -0.31 0.14 -0.46 -0.04 7.22 6.55 2p86A1 TRP 184 HE1 -0.35 -0.03 -0.01 -0.04 10.20 9.77 2p86A1 TRP 184 HE3 -1.87 0.05 -0.03 -0.04 7.59 5.70 2p86A1 TRP 184 HZ2 -0.71 -0.04 -0.03 -0.04 7.44 6.62 2p86A1 TRP 184 HZ3 -0.07 0.19 -0.25 -0.04 7.13 6.96 2p86A1 TRP 184 HH2 -0.11 -0.02 -0.12 -0.04 7.19 6.90 2p86A1 SER 185 H -0.00 0.45 -0.09 -0.55 8.46 8.27 2p86A1 SER 185 HA 0.04 0.10 0.03 -0.75 4.49 3.90 2p86A1 SER 185 HB2 0.07 -0.00 0.06 -0.04 3.95 4.04 2p86A1 SER 185 HB3 0.07 -0.00 -0.20 -0.04 3.93 3.75 2p86A1 ASN 186 H 0.08 0.19 0.01 -0.55 8.53 8.26 2p86A1 ASN 186 HA 0.13 0.19 0.14 -0.75 4.76 4.47 2p86A1 ASN 186 HB2 0.10 0.05 0.08 -0.04 2.88 3.07 2p86A1 ASN 186 HB3 0.08 0.02 0.06 -0.04 2.79 2.91 2p86A1 ASN 186 HD21 0.06 0.01 -0.01 -0.04 7.03 7.05 2p86A1 ASN 186 HD22 0.06 0.05 0.03 -0.04 7.74 7.84 2p86A1 MET 187 H 0.14 0.02 -0.49 -0.55 8.47 7.59 2p86A1 MET 187 HA 0.09 0.15 0.56 -0.75 4.52 4.56 2p86A1 MET 187 HB2 0.13 0.04 -0.04 -0.04 2.15 2.24 2p86A1 MET 187 HB3 0.09 0.03 0.06 -0.04 2.03 2.17 2p86A1 MET 187 HG2 0.08 -0.13 -0.05 -0.04 2.63 2.49 2p86A1 MET 187 HG3 0.07 0.03 -0.02 -0.04 2.56 2.59 2p86A1 MET 187 HE3 0.04 0.01 0.00 -0.04 2.10 2.10 2p86A1 TRP 188 H 0.36 0.28 -0.33 -0.55 7.97 7.73 2p86A1 TRP 188 HA 0.11 0.13 0.62 -0.75 4.62 4.73 2p86A1 TRP 188 HB2 0.22 0.09 0.02 -0.04 3.23 3.53 2p86A1 TRP 188 HB3 0.17 0.02 -0.05 -0.04 3.23 3.32 2p86A1 TRP 188 HD1 0.28 0.03 0.03 -0.04 7.22 7.53 2p86A1 TRP 188 HE1 0.49 0.20 0.03 -0.04 10.20 10.88 2p86A1 TRP 188 HE3 -0.00 -0.01 -0.45 -0.04 7.59 7.08 2p86A1 TRP 188 HZ2 0.12 0.09 0.07 -0.04 7.44 7.68 2p86A1 TRP 188 HZ3 -0.22 -0.04 -0.48 -0.04 7.13 6.34 2p86A1 TRP 188 HH2 -0.73 -0.09 -0.12 -0.04 7.19 6.20 2p86A1 GLY 189 H -0.78 0.22 0.12 -0.55 8.43 7.44 2p86A1 GLY 189 HA2 -0.83 -0.02 0.21 -0.51 4.01 2.87 2p86A1 GLY 189 HA3 -0.87 0.11 0.24 -0.51 4.01 2.98 2p86A1 GLU 190 H -0.00 0.76 0.22 -0.55 8.60 9.04 2p86A1 GLU 190 HA -0.05 0.15 0.73 -0.75 4.29 4.38 2p86A1 GLU 190 HB2 0.08 -0.01 0.08 -0.04 2.09 2.20 2p86A1 GLU 190 HB3 0.01 0.03 0.07 -0.04 1.99 2.06 2p86A1 GLU 190 HG2 -0.10 0.09 -0.01 -0.04 2.34 2.28 2p86A1 GLU 190 HG3 -0.05 -0.06 -0.04 -0.04 2.34 2.14 2p86A1 ASP 191 H 0.03 0.34 -0.15 -0.55 8.40 8.07 2p86A1 ASP 191 HA 0.10 0.30 0.31 -0.75 4.63 4.59 2p86A1 ASP 191 HB2 0.14 0.07 -0.07 -0.04 2.71 2.81 2p86A1 ASP 191 HB3 0.13 -0.03 0.21 -0.04 2.70 2.97 2p86A1 GLY 192 H 0.17 0.45 -0.39 -0.55 8.43 8.12 2p86A1 GLY 192 HA2 0.34 0.14 0.27 -0.51 4.01 4.24 2p86A1 GLY 192 HA3 0.10 0.02 0.60 -0.51 4.01 4.22 2p86A1 TYR 193 H 0.32 0.42 -0.37 -0.55 8.29 8.11 2p86A1 TYR 193 HA 0.15 0.17 1.00 -0.75 4.56 5.13 2p86A1 TYR 193 HB2 0.06 0.18 0.04 -0.04 3.06 3.29 2p86A1 TYR 193 HB3 0.07 -0.08 0.01 -0.04 2.98 2.94 2p86A1 TYR 193 HD2 0.08 0.08 -0.34 -0.04 7.15 6.92 2p86A1 TYR 193 HE2 0.08 -0.01 -0.09 -0.04 6.85 6.78 2p86A1 ILE 194 H 0.15 0.62 0.36 -0.55 8.25 8.82 2p86A1 ILE 194 HA -0.17 0.07 0.72 -0.75 4.18 4.05 2p86A1 ILE 194 HB -0.48 0.05 -0.08 -0.04 1.89 1.34 2p86A1 ILE 194 HG12 -0.57 -0.02 -0.37 -0.04 1.49 0.49 2p86A1 ILE 194 HG13 -1.58 0.05 0.06 -0.04 1.21 -0.30 2p86A1 ILE 194 HG23 -0.35 -0.01 -0.10 -0.04 0.93 0.43 2p86A1 ILE 194 HD13 -1.30 -0.02 -0.09 -0.04 0.88 -0.58 2p86A1 ARG 195 H -0.08 0.26 0.19 -0.55 8.46 8.29 2p86A1 ARG 195 HA 0.09 0.42 1.09 -0.75 4.34 5.19 2p86A1 ARG 195 HB2 -0.12 0.05 0.03 -0.04 1.90 1.82 2p86A1 ARG 195 HB3 -0.16 0.02 -0.05 -0.04 1.80 1.57 2p86A1 ARG 195 HG2 -0.04 0.08 -0.06 -0.04 1.67 1.61 2p86A1 ARG 195 HG3 -0.07 -0.10 -0.18 -0.04 1.67 1.27 2p86A1 ARG 195 HD2 -1.55 0.03 -0.14 -0.04 3.22 1.53 2p86A1 ARG 195 HD3 -0.47 0.00 -0.13 -0.04 3.22 2.58 2p86A1 ILE 196 H 0.21 0.42 0.24 -0.55 8.25 8.57 2p86A1 ILE 196 HA 0.07 0.08 0.88 -0.75 4.18 4.45 2p86A1 ILE 196 HB 0.15 -0.03 0.04 -0.04 1.89 2.01 2p86A1 ILE 196 HG12 0.28 -0.02 -0.05 -0.04 1.49 1.66 2p86A1 ILE 196 HG13 0.42 0.12 -0.22 -0.04 1.21 1.48 2p86A1 ILE 196 HG23 -0.01 -0.01 -0.27 -0.04 0.93 0.59 2p86A1 ILE 196 HD13 0.15 -0.01 -0.15 -0.04 0.88 0.83 2p86A1 GLU 197 H 0.12 0.67 0.25 -0.55 8.60 9.09 2p86A1 GLU 197 HA 0.11 0.33 0.50 -0.75 4.29 4.47 2p86A1 GLU 197 HB2 0.08 0.05 0.09 -0.04 2.09 2.27 2p86A1 GLU 197 HB3 0.09 -0.16 0.14 -0.04 1.99 2.02 2p86A1 GLU 197 HG2 0.04 -0.18 -0.33 -0.04 2.34 1.83 2p86A1 GLU 197 HG3 0.03 0.27 0.09 -0.04 2.34 2.69 2p86A1 LYS 198 H -0.08 0.73 0.08 -0.55 8.42 8.60 2p86A1 LYS 198 HA -0.06 -0.06 0.72 -0.75 4.32 4.17 2p86A1 LYS 198 HB2 -1.24 -0.03 -0.25 -0.04 1.87 0.30 2p86A1 LYS 198 HB3 -0.47 0.06 -0.25 -0.04 1.79 1.09 2p86A1 LYS 198 HG2 -0.52 0.05 -0.28 -0.04 1.46 0.66 2p86A1 LYS 198 HG3 -0.97 -0.11 -0.08 -0.04 1.46 0.26 2p86A1 LYS 198 HD2 -2.42 -0.01 -0.15 -0.04 1.69 -0.93 2p86A1 LYS 198 HD3 -0.84 0.03 -0.18 -0.04 1.68 0.65 2p86A1 LYS 198 HE2 -0.99 -0.03 -0.11 -0.04 2.99 1.81 2p86A1 LYS 198 HE3 -1.67 0.03 -0.11 -0.04 2.99 1.20 2p86A1 GLY 199 H 0.14 0.00 0.12 -0.55 8.43 8.15 2p86A1 GLY 199 HA2 0.03 -0.02 0.31 -0.51 4.01 3.81 2p86A1 GLY 199 HA3 -0.02 0.31 0.75 -0.51 4.01 4.54 2p86A1 THR 200 H 0.11 0.07 -0.12 -0.55 8.28 7.78 2p86A1 THR 200 HA 0.06 0.28 0.78 -0.75 4.39 4.74 2p86A1 THR 200 HB 0.05 0.05 0.13 -0.04 4.32 4.52 2p86A1 THR 200 HG23 0.04 0.03 -0.19 -0.04 1.22 1.05 2p86A1 ASN 201 H 0.13 0.02 -0.09 -0.55 8.53 8.05 2p86A1 ASN 201 HA 0.13 -0.04 0.26 -0.75 4.76 4.35 2p86A1 ASN 201 HB2 0.07 0.04 -0.07 -0.04 2.88 2.88 2p86A1 ASN 201 HB3 0.06 0.17 0.08 -0.04 2.79 3.06 2p86A1 ASN 201 HD21 0.02 0.01 -0.07 -0.04 7.03 6.95 2p86A1 ASN 201 HD22 0.03 0.13 -0.01 -0.04 7.74 7.85 2p86A1 GLN 202 H 0.17 0.08 -0.21 -0.55 8.47 7.96 2p86A1 GLN 202 HA 0.10 0.12 0.30 -0.75 4.36 4.12 2p86A1 GLN 202 HB2 0.20 0.09 0.04 -0.04 2.15 2.44 2p86A1 GLN 202 HB3 0.14 -0.05 -0.10 -0.04 2.02 1.97 2p86A1 GLN 202 HG2 0.13 -0.09 -0.10 -0.04 2.40 2.29 2p86A1 GLN 202 HG3 0.13 0.05 0.06 -0.04 2.39 2.59 2p86A1 GLN 202 HE21 0.07 0.06 -0.12 -0.04 6.97 6.95 2p86A1 GLN 202 HE22 0.08 0.06 -0.14 -0.04 7.69 7.65 2p86A1 CYS 203 H 0.09 0.26 0.06 -0.55 8.50 8.36 2p86A1 CYS 203 HA 0.08 0.22 0.27 -0.75 4.58 4.39 2p86A1 CYS 203 HB2 0.11 0.10 0.07 -0.04 2.97 3.21 2p86A1 CYS 203 HB3 0.10 0.15 0.22 -0.04 2.97 3.40 2p86A1 LEU 204 H 0.05 0.45 -0.31 -0.55 8.37 8.01 2p86A1 LEU 204 HA 0.02 0.09 0.20 -0.75 4.35 3.91 2p86A1 LEU 204 HB2 0.00 0.06 0.01 -0.04 1.64 1.67 2p86A1 LEU 204 HB3 0.00 -0.01 0.10 -0.04 1.64 1.69 2p86A1 LEU 204 HG 0.02 -0.20 -0.40 -0.04 1.64 1.02 2p86A1 LEU 204 HD13 0.01 0.01 -0.46 -0.04 0.93 0.44 2p86A1 LEU 204 HD23 0.02 0.09 -0.03 -0.04 0.89 0.94 2p86A1 MET 205 H 0.02 0.40 -0.44 -0.55 8.47 7.90 2p86A1 MET 205 HA -0.07 0.29 0.15 -0.75 4.52 4.14 2p86A1 MET 205 HB2 -0.23 -0.02 -0.02 -0.04 2.15 1.84 2p86A1 MET 205 HB3 -0.03 0.13 -0.01 -0.04 2.03 2.07 2p86A1 MET 205 HG2 -0.04 0.02 -0.06 -0.04 2.63 2.52 2p86A1 MET 205 HG3 0.04 -0.15 -0.10 -0.04 2.56 2.30 2p86A1 MET 205 HE3 -1.36 0.02 -0.12 -0.04 2.10 0.60 2p86A1 ASN 206 H -0.01 0.03 -0.51 -0.55 8.53 7.50 2p86A1 ASN 206 HA -0.09 0.18 0.47 -0.75 4.76 4.57 2p86A1 ASN 206 HB2 0.01 -0.07 -0.05 -0.04 2.88 2.72 2p86A1 ASN 206 HB3 0.03 -0.11 -0.08 -0.04 2.79 2.59 2p86A1 ASN 206 HD21 0.03 0.11 -0.12 -0.04 7.03 7.02 2p86A1 ASN 206 HD22 0.05 -0.15 -0.19 -0.04 7.74 7.41 2p86A1 GLN 207 H -0.04 0.48 -0.31 -0.55 8.47 8.06 2p86A1 GLN 207 HA -0.01 0.07 -0.01 -0.75 4.36 3.65 2p86A1 GLN 207 HB2 -0.02 0.10 0.07 -0.04 2.15 2.27 2p86A1 GLN 207 HB3 -0.01 -0.01 -0.02 -0.04 2.02 1.95 2p86A1 GLN 207 HG2 0.00 -0.01 -0.07 -0.04 2.40 2.28 2p86A1 GLN 207 HG3 -0.00 -0.04 -0.01 -0.04 2.39 2.30 2p86A1 GLN 207 HE21 0.01 0.04 -0.03 -0.04 6.97 6.94 2p86A1 GLN 207 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 2p86A1 ALA 208 H -0.04 0.15 -0.20 -0.55 8.40 7.76 2p86A1 ALA 208 HA -0.01 0.23 0.78 -0.75 4.34 4.59 2p86A1 ALA 208 HB3 -0.01 -0.02 0.01 -0.04 1.41 1.35 2p86A1 VAL 209 H -0.04 0.31 -0.04 -0.55 8.24 7.92 2p86A1 VAL 209 HA -0.04 0.33 0.96 -0.75 4.13 4.62 2p86A1 VAL 209 HB -0.08 0.01 0.06 -0.04 2.12 2.07 2p86A1 VAL 209 HG13 -0.09 0.01 -0.10 -0.04 0.97 0.74 2p86A1 VAL 209 HG23 -0.12 -0.04 -0.09 -0.04 0.95 0.65 2p86A1 SER 210 H 0.01 0.71 0.41 -0.55 8.46 9.04 2p86A1 SER 210 HA -0.04 0.22 0.94 -0.75 4.49 4.85 2p86A1 SER 210 HB2 0.17 0.00 -0.18 -0.04 3.95 3.90 2p86A1 SER 210 HB3 0.20 -0.04 -0.07 -0.04 3.93 3.98 2p86A1 SER 211 H -0.11 0.54 0.34 -0.55 8.46 8.68 2p86A1 SER 211 HA -0.03 0.00 0.73 -0.75 4.49 4.44 2p86A1 SER 211 HB2 0.04 0.01 -0.15 -0.04 3.95 3.81 2p86A1 SER 211 HB3 0.02 -0.04 -0.03 -0.04 3.93 3.84 2p86A1 ALA 212 H -0.23 0.11 0.12 -0.55 8.40 7.85 2p86A1 ALA 212 HA -0.45 0.09 0.76 -0.75 4.34 3.99 2p86A1 ALA 212 HB3 -0.04 0.01 0.03 -0.04 1.41 1.37 2p86A1 VAL 213 H -0.07 0.62 0.29 -0.55 8.24 8.53 2p86A1 VAL 213 HA -0.00 0.19 0.76 -0.75 4.13 4.33 2p86A1 VAL 213 HB -0.02 -0.16 0.01 -0.04 2.12 1.91 2p86A1 VAL 213 HG13 0.00 0.05 -0.24 -0.04 0.97 0.74 2p86A1 VAL 213 HG23 -0.03 -0.00 -0.28 -0.04 0.95 0.60 2p86A1 VAL 214 H 0.03 0.27 0.10 -0.55 8.24 8.08 2p86A1 VAL 214 HA 0.12 0.09 0.91 -0.75 4.13 4.50 2p86A1 VAL 214 HB 0.05 0.05 0.11 -0.04 2.12 2.29 2p86A1 VAL 214 HG13 0.15 0.03 -0.07 -0.04 0.97 1.04 2p86A1 VAL 214 HG23 0.24 0.02 -0.17 -0.04 0.95 1.00 2p86A1 GLY 215 H 0.09 0.12 0.00 -0.55 8.43 8.10 2p86A1 GLY 215 HA2 0.04 0.05 0.14 -0.51 4.01 3.73 2p86A1 GLY 215 HA3 0.02 0.16 0.19 -0.51 4.01 3.86