============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 10 1.000 -10.847 6.665 -7.903 -99.200 -91.000 PHE 26 1.000 -7.238 11.381 1.100 -99.200 -91.000 TYR 33 0.840 -8.621 -1.350 -3.204 -99.200 -91.000 PHE 45 1.000 -0.935 2.061 -14.290 -99.200 -91.000 TYR 46 0.840 0.542 0.317 -9.740 -99.200 -91.000 PHE 55 1.000 3.983 3.851 -6.109 -99.200 -91.000 TRP 56 1.040 3.719 4.663 2.377 -99.200 -91.000 TRP6 56 1.020 5.330 3.267 3.387 -99.200 -91.000 PHE 60 1.000 -1.672 -4.882 5.325 -99.200 -91.000 PHE 67 1.000 6.018 -8.612 3.594 -99.200 -91.000 TYR 68 0.840 -1.935 -10.997 6.086 -99.200 -91.000 TRP 69 1.040 -1.351 -8.637 -2.213 -99.200 -91.000 TRP6 69 1.020 0.185 -7.016 -2.973 -99.200 -91.000 TYR 86 0.840 6.839 -7.969 -9.534 -99.200 -91.000 TRP 87 1.040 8.879 -10.350 -1.306 -99.200 -91.000 TRP6 87 1.020 8.059 -8.551 -0.019 -99.200 -91.000 TYR 102 0.840 10.046 2.258 -0.038 -99.200 -91.000 PHE 103 1.000 7.059 -0.052 -7.970 -99.200 -91.000 TRP 114 1.040 6.950 -5.648 -4.608 -99.200 -91.000 TRP6 114 1.020 5.998 -7.789 -4.331 -99.200 -91.000 PHE 125 1.000 -1.948 8.431 0.155 -99.200 -91.000 HIS 130 0.900 -16.167 -1.099 -4.631 -99.200 -91.000 TYR 132 0.840 -18.287 -0.600 -12.331 -99.200 -91.000 HIS 136 0.900 -30.081 2.586 -11.312 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wk1A2 GLY 1 HA2 0.00 -0.11 0.20 -0.51 4.01 3.59 1wk1A2 GLY 1 HA3 0.00 -0.03 0.12 -0.51 4.01 3.59 1wk1A2 SER 2 H 0.00 0.04 0.05 -0.55 8.46 8.01 1wk1A2 SER 2 HA 0.01 0.16 0.49 -0.75 4.49 4.40 1wk1A2 SER 2 HB2 0.01 -0.02 0.02 -0.04 3.95 3.92 1wk1A2 SER 2 HB3 0.01 -0.07 -0.08 -0.04 3.93 3.75 1wk1A2 SER 3 H 0.01 0.18 0.03 -0.55 8.46 8.13 1wk1A2 SER 3 HA 0.00 0.22 0.84 -0.75 4.49 4.80 1wk1A2 SER 3 HB2 0.00 0.06 0.00 -0.04 3.95 3.97 1wk1A2 SER 3 HB3 0.00 0.00 0.17 -0.04 3.93 4.06 1wk1A2 GLY 4 H 0.01 0.08 -0.41 -0.55 8.43 7.56 1wk1A2 GLY 4 HA2 0.01 0.03 0.27 -0.51 4.01 3.81 1wk1A2 GLY 4 HA3 0.01 0.17 0.70 -0.51 4.01 4.39 1wk1A2 SER 5 H 0.01 0.24 0.13 -0.55 8.46 8.29 1wk1A2 SER 5 HA 0.03 0.19 0.68 -0.75 4.49 4.63 1wk1A2 SER 5 HB2 0.01 -0.05 -0.08 -0.04 3.95 3.79 1wk1A2 SER 5 HB3 0.02 0.06 -0.00 -0.04 3.93 3.97 1wk1A2 SER 6 H 0.05 0.27 0.11 -0.55 8.46 8.34 1wk1A2 SER 6 HA 0.05 0.15 0.93 -0.75 4.49 4.86 1wk1A2 SER 6 HB2 0.10 0.03 -0.11 -0.04 3.95 3.93 1wk1A2 SER 6 HB3 0.16 0.05 0.09 -0.04 3.93 4.19 1wk1A2 GLY 7 H 0.02 0.17 -0.01 -0.55 8.43 8.06 1wk1A2 GLY 7 HA2 -0.04 0.28 0.89 -0.51 4.01 4.62 1wk1A2 GLY 7 HA3 -0.04 0.02 0.30 -0.51 4.01 3.78 1wk1A2 VAL 8 H -0.04 0.19 -0.23 -0.55 8.24 7.61 1wk1A2 VAL 8 HA -0.05 -0.04 0.37 -0.75 4.13 3.65 1wk1A2 VAL 8 HB 0.05 -0.04 -0.00 -0.04 2.12 2.08 1wk1A2 VAL 8 HG13 -0.30 0.01 -0.09 -0.04 0.97 0.55 1wk1A2 VAL 8 HG23 -0.08 0.02 -0.08 -0.04 0.95 0.77 1wk1A2 LYS 9 H -0.14 0.04 0.18 -0.55 8.42 7.95 1wk1A2 LYS 9 HA -0.40 0.12 0.54 -0.75 4.32 3.82 1wk1A2 LYS 9 HB2 -0.10 -0.04 0.06 -0.04 1.87 1.74 1wk1A2 LYS 9 HB3 -0.08 0.07 0.04 -0.04 1.79 1.77 1wk1A2 LYS 9 HG2 -0.10 0.01 0.03 -0.04 1.46 1.35 1wk1A2 LYS 9 HG3 -0.10 0.08 0.06 -0.04 1.46 1.45 1wk1A2 LYS 9 HD2 -0.05 0.02 -0.01 -0.04 1.69 1.62 1wk1A2 LYS 9 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.59 1wk1A2 LYS 9 HE2 -0.04 -0.01 -0.00 -0.04 2.99 2.89 1wk1A2 LYS 9 HE3 -0.06 -0.01 0.02 -0.04 2.99 2.90 1wk1A2 PHE 10 H -0.18 0.11 0.13 -0.55 8.34 7.85 1wk1A2 PHE 10 HA 0.01 0.32 0.82 -0.75 4.62 5.01 1wk1A2 PHE 10 HB2 0.01 -0.03 0.06 -0.04 3.15 3.14 1wk1A2 PHE 10 HB3 0.02 -0.05 0.11 -0.04 3.06 3.10 1wk1A2 PHE 10 HD2 0.00 -0.01 -0.24 -0.04 7.28 6.99 1wk1A2 PHE 10 HE2 -0.01 0.02 -0.17 -0.04 7.38 7.18 1wk1A2 PHE 10 HZ -0.01 0.07 -0.08 -0.04 7.32 7.25 1wk1A2 LEU 11 H 0.23 0.60 0.25 -0.55 8.37 8.90 1wk1A2 LEU 11 HA 0.27 -0.03 0.26 -0.75 4.35 4.09 1wk1A2 LEU 11 HB2 0.20 0.17 -0.11 -0.04 1.64 1.86 1wk1A2 LEU 11 HB3 0.44 -0.01 0.18 -0.04 1.64 2.21 1wk1A2 LEU 11 HG 0.14 -0.06 -0.07 -0.04 1.64 1.61 1wk1A2 LEU 11 HD13 -0.08 -0.00 -0.03 -0.04 0.93 0.78 1wk1A2 LEU 11 HD23 0.21 -0.01 0.01 -0.04 0.89 1.06 1wk1A2 THR 12 H 0.05 0.11 -0.36 -0.55 8.28 7.53 1wk1A2 THR 12 HA -0.06 0.14 0.76 -0.75 4.39 4.47 1wk1A2 THR 12 HB -0.06 0.02 -0.14 -0.04 4.32 4.09 1wk1A2 THR 12 HG23 0.00 0.10 -0.15 -0.04 1.22 1.13 1wk1A2 VAL 13 H -0.18 0.17 0.01 -0.55 8.24 7.69 1wk1A2 VAL 13 HA -0.20 0.18 0.38 -0.75 4.13 3.74 1wk1A2 VAL 13 HB -0.21 0.01 0.08 -0.04 2.12 1.96 1wk1A2 VAL 13 HG13 -0.15 0.01 -0.29 -0.04 0.97 0.50 1wk1A2 VAL 13 HG23 -0.61 0.01 -0.17 -0.04 0.95 0.13 1wk1A2 ASN 14 H -0.24 0.50 0.36 -0.55 8.53 8.60 1wk1A2 ASN 14 HA -0.12 0.03 0.61 -0.75 4.76 4.52 1wk1A2 ASN 14 HB2 -0.51 0.02 0.17 -0.04 2.88 2.52 1wk1A2 ASN 14 HB3 -0.15 -0.08 0.06 -0.04 2.79 2.58 1wk1A2 ASN 14 HD21 -0.80 -0.02 -0.02 -0.04 7.03 6.16 1wk1A2 ASN 14 HD22 -0.22 -0.14 0.06 -0.04 7.74 7.40 1wk1A2 ASP 15 H -0.07 0.19 0.16 -0.55 8.40 8.14 1wk1A2 ASP 15 HA -0.04 0.07 0.25 -0.75 4.63 4.16 1wk1A2 ASP 15 HB2 -0.03 -0.09 0.12 -0.04 2.71 2.67 1wk1A2 ASP 15 HB3 -0.02 0.00 -0.02 -0.04 2.70 2.62 1wk1A2 ASP 16 H -0.03 -0.02 -0.30 -0.55 8.40 7.49 1wk1A2 ASP 16 HA 0.02 -0.05 0.28 -0.75 4.63 4.13 1wk1A2 ASP 16 HB2 -0.01 -0.03 -0.00 -0.04 2.71 2.63 1wk1A2 ASP 16 HB3 0.04 0.05 -0.10 -0.04 2.70 2.65 1wk1A2 ILE 17 H 0.06 0.01 0.16 -0.55 8.25 7.93 1wk1A2 ILE 17 HA 0.20 0.13 0.24 -0.75 4.18 4.00 1wk1A2 ILE 17 HB 0.10 -0.06 -0.48 -0.04 1.89 1.41 1wk1A2 ILE 17 HG12 0.04 -0.05 0.11 -0.04 1.49 1.56 1wk1A2 ILE 17 HG13 0.06 -0.05 0.03 -0.04 1.21 1.21 1wk1A2 ILE 17 HG23 0.04 0.02 -0.02 -0.04 0.93 0.93 1wk1A2 ILE 17 HD13 0.03 0.01 -0.01 -0.04 0.88 0.87 1wk1A2 LEU 18 H 0.35 0.72 0.14 -0.55 8.37 9.04 1wk1A2 LEU 18 HA 0.09 0.06 0.66 -0.75 4.35 4.40 1wk1A2 LEU 18 HB2 0.04 0.02 -0.13 -0.04 1.64 1.54 1wk1A2 LEU 18 HB3 -0.07 -0.12 -0.19 -0.04 1.64 1.22 1wk1A2 LEU 18 HG 0.16 0.04 -0.76 -0.04 1.64 1.03 1wk1A2 LEU 18 HD13 0.04 0.01 -0.17 -0.04 0.93 0.77 1wk1A2 LEU 18 HD23 0.01 0.03 0.05 -0.04 0.89 0.93 1wk1A2 SER 19 H 0.02 0.13 0.03 -0.55 8.46 8.10 1wk1A2 SER 19 HA 0.15 0.34 0.23 -0.75 4.49 4.45 1wk1A2 SER 19 HB2 -0.11 0.13 -0.17 -0.04 3.95 3.76 1wk1A2 SER 19 HB3 0.01 0.13 -0.17 -0.04 3.93 3.86 1wk1A2 MET 20 H -0.75 0.18 0.10 -0.55 8.47 7.46 1wk1A2 MET 20 HA -0.96 0.07 0.46 -0.75 4.52 3.33 1wk1A2 MET 20 HB2 -1.16 -0.00 0.26 -0.04 2.15 1.20 1wk1A2 MET 20 HB3 -0.51 0.06 0.15 -0.04 2.03 1.69 1wk1A2 MET 20 HG2 -0.70 0.02 0.15 -0.04 2.63 2.06 1wk1A2 MET 20 HG3 -0.56 -0.02 0.12 -0.04 2.56 2.07 1wk1A2 MET 20 HE3 0.05 0.02 0.00 -0.04 2.10 2.13 1wk1A2 PRO 21 HA -0.21 0.07 0.39 -0.51 4.44 4.19 1wk1A2 PRO 21 HB2 -0.13 0.05 0.02 -0.04 2.28 2.18 1wk1A2 PRO 21 HB3 -0.17 0.02 0.11 -0.04 2.02 1.94 1wk1A2 PRO 21 HG2 -0.14 0.01 -0.04 -0.04 2.03 1.82 1wk1A2 PRO 21 HG3 -0.15 0.09 0.11 -0.04 2.03 2.05 1wk1A2 PRO 21 HD2 -0.30 -0.07 -0.03 -0.04 3.68 3.24 1wk1A2 PRO 21 HD3 -0.31 0.08 0.25 -0.04 3.65 3.63 1wk1A2 GLN 22 H -0.23 0.31 -0.92 -0.55 8.47 7.09 1wk1A2 GLN 22 HA -0.10 0.17 0.75 -0.75 4.36 4.43 1wk1A2 GLN 22 HB2 -0.11 0.05 -0.03 -0.04 2.15 2.02 1wk1A2 GLN 22 HB3 -0.08 0.03 -0.02 -0.04 2.02 1.92 1wk1A2 GLN 22 HG2 -0.09 -0.05 -0.21 -0.04 2.40 2.01 1wk1A2 GLN 22 HG3 -0.04 -0.06 0.00 -0.04 2.39 2.25 1wk1A2 GLN 22 HE21 -0.03 -0.00 0.01 -0.04 6.97 6.90 1wk1A2 GLN 22 HE22 -0.03 0.02 -0.01 -0.04 7.69 7.63 1wk1A2 ALA 23 H -0.35 0.62 -0.01 -0.55 8.40 8.11 1wk1A2 ALA 23 HA -1.06 0.10 0.52 -0.75 4.34 3.14 1wk1A2 ALA 23 HB3 -0.97 0.04 0.04 -0.04 1.41 0.48 1wk1A2 ARG 24 H -0.25 0.53 0.12 -0.55 8.46 8.31 1wk1A2 ARG 24 HA 0.01 -0.03 0.28 -0.75 4.34 3.85 1wk1A2 ARG 24 HB2 -0.02 -0.03 0.03 -0.04 1.90 1.84 1wk1A2 ARG 24 HB3 -0.10 0.06 0.13 -0.04 1.80 1.85 1wk1A2 ARG 24 HG2 -0.16 0.01 0.04 -0.04 1.67 1.51 1wk1A2 ARG 24 HG3 -0.10 0.03 -0.26 -0.04 1.67 1.29 1wk1A2 ARG 24 HD2 -0.22 -0.03 -0.04 -0.04 3.22 2.89 1wk1A2 ARG 24 HD3 -0.26 0.01 -0.15 -0.04 3.22 2.78 1wk1A2 ASN 25 H -0.09 0.12 -0.81 -0.55 8.53 7.21 1wk1A2 ASN 25 HA -0.00 0.04 0.35 -0.75 4.76 4.40 1wk1A2 ASN 25 HB2 -0.04 0.10 -0.06 -0.04 2.88 2.84 1wk1A2 ASN 25 HB3 0.02 -0.01 -0.06 -0.04 2.79 2.69 1wk1A2 ASN 25 HD21 -0.05 0.03 0.12 -0.04 7.03 7.09 1wk1A2 ASN 25 HD22 -0.06 -0.12 0.06 -0.04 7.74 7.58 1wk1A2 PHE 26 H 0.10 0.33 -0.36 -0.55 8.34 7.87 1wk1A2 PHE 26 HA 0.05 0.06 0.48 -0.75 4.62 4.46 1wk1A2 PHE 26 HB2 0.06 0.10 0.12 -0.04 3.15 3.39 1wk1A2 PHE 26 HB3 0.14 0.04 0.20 -0.04 3.06 3.40 1wk1A2 PHE 26 HD2 0.33 0.01 -0.04 -0.04 7.28 7.54 1wk1A2 PHE 26 HE2 0.05 0.00 -0.08 -0.04 7.38 7.31 1wk1A2 PHE 26 HZ 0.03 -0.06 -0.09 -0.04 7.32 7.17 1wk1A2 CYS 27 H 0.20 0.56 -0.03 -0.55 8.50 8.68 1wk1A2 CYS 27 HA -0.12 0.02 0.15 -0.75 4.58 3.87 1wk1A2 CYS 27 HB2 0.15 0.05 -0.16 -0.04 2.97 2.96 1wk1A2 CYS 27 HB3 0.14 -0.07 -0.36 -0.04 2.97 2.64 1wk1A2 ALA 28 H 0.04 0.20 -1.00 -0.55 8.40 7.09 1wk1A2 ALA 28 HA 0.05 0.33 0.61 -0.75 4.34 4.57 1wk1A2 ALA 28 HB3 0.03 0.00 0.04 -0.04 1.41 1.44 1wk1A2 SER 29 H 0.03 0.43 0.08 -0.55 8.46 8.45 1wk1A2 SER 29 HA 0.02 0.00 0.41 -0.75 4.49 4.17 1wk1A2 SER 29 HB2 0.08 0.07 0.20 -0.04 3.95 4.26 1wk1A2 SER 29 HB3 0.14 -0.01 0.12 -0.04 3.93 4.15 1wk1A2 ALA 30 H -0.16 0.59 -0.35 -0.55 8.40 7.94 1wk1A2 ALA 30 HA -0.07 0.03 0.43 -0.75 4.34 3.97 1wk1A2 ALA 30 HB3 -0.43 -0.02 -0.09 -0.04 1.41 0.83 1wk1A2 GLY 31 H -0.02 0.15 -0.29 -0.55 8.43 7.73 1wk1A2 GLY 31 HA2 0.00 0.03 0.28 -0.51 4.01 3.82 1wk1A2 GLY 31 HA3 0.05 0.13 0.93 -0.51 4.01 4.61 1wk1A2 GLY 32 H 0.05 0.30 0.38 -0.55 8.43 8.61 1wk1A2 GLY 32 HA2 0.12 0.00 0.47 -0.51 4.01 4.09 1wk1A2 GLY 32 HA3 0.20 0.07 0.45 -0.51 4.01 4.21 1wk1A2 TYR 33 H 0.23 0.37 0.23 -0.55 8.29 8.57 1wk1A2 TYR 33 HA 0.08 0.05 0.30 -0.75 4.56 4.24 1wk1A2 TYR 33 HB2 0.11 -0.17 -0.16 -0.04 3.06 2.80 1wk1A2 TYR 33 HB3 0.06 0.12 -0.36 -0.04 2.98 2.76 1wk1A2 TYR 33 HD2 0.10 -0.05 -0.32 -0.04 7.15 6.84 1wk1A2 TYR 33 HE2 0.09 0.04 -0.27 -0.04 6.85 6.67 1wk1A2 LEU 34 H 0.23 0.08 0.03 -0.55 8.37 8.15 1wk1A2 LEU 34 HA 0.14 0.28 0.52 -0.75 4.35 4.53 1wk1A2 LEU 34 HB2 0.23 -0.06 0.02 -0.04 1.64 1.79 1wk1A2 LEU 34 HB3 0.21 0.01 -0.29 -0.04 1.64 1.53 1wk1A2 LEU 34 HG 0.15 -0.06 -0.07 -0.04 1.64 1.62 1wk1A2 LEU 34 HD13 0.11 0.02 -0.03 -0.04 0.93 0.99 1wk1A2 LEU 34 HD23 0.29 0.03 -0.12 -0.04 0.89 1.05 1wk1A2 ALA 35 H 0.11 0.38 0.21 -0.55 8.40 8.55 1wk1A2 ALA 35 HA -0.10 0.08 0.59 -0.75 4.34 4.16 1wk1A2 ALA 35 HB3 0.17 0.01 -0.04 -0.04 1.41 1.51 1wk1A2 ASP 36 H 0.05 0.20 0.19 -0.55 8.40 8.29 1wk1A2 ASP 36 HA 0.25 -0.14 0.56 -0.75 4.63 4.55 1wk1A2 ASP 36 HB2 -0.27 0.01 0.01 -0.04 2.71 2.42 1wk1A2 ASP 36 HB3 -0.86 -0.05 0.05 -0.04 2.70 1.80 1wk1A2 ASP 37 H -0.08 0.11 0.01 -0.55 8.40 7.89 1wk1A2 ASP 37 HA 0.34 0.24 0.73 -0.75 4.63 5.19 1wk1A2 ASP 37 HB2 0.47 -0.06 0.09 -0.04 2.71 3.17 1wk1A2 ASP 37 HB3 0.58 -0.01 0.08 -0.04 2.70 3.31 1wk1A2 LEU 38 H -0.11 0.24 -0.23 -0.55 8.37 7.72 1wk1A2 LEU 38 HA 0.27 0.20 0.92 -0.75 4.35 4.98 1wk1A2 LEU 38 HB2 -0.10 0.04 0.04 -0.04 1.64 1.58 1wk1A2 LEU 38 HB3 -0.41 0.04 -0.04 -0.04 1.64 1.18 1wk1A2 LEU 38 HG -0.28 0.00 0.10 -0.04 1.64 1.43 1wk1A2 LEU 38 HD13 -0.35 0.03 0.00 -0.04 0.93 0.56 1wk1A2 LEU 38 HD23 -1.49 -0.01 -0.13 -0.04 0.89 -0.77 1wk1A2 GLY 39 H 0.34 0.27 -0.07 -0.55 8.43 8.42 1wk1A2 GLY 39 HA2 0.09 0.08 0.34 -0.51 4.01 4.01 1wk1A2 GLY 39 HA3 0.07 0.18 0.72 -0.51 4.01 4.47 1wk1A2 ASP 40 H 0.09 0.24 0.15 -0.55 8.40 8.34 1wk1A2 ASP 40 HA 0.14 0.14 0.44 -0.75 4.63 4.61 1wk1A2 ASP 40 HB2 0.05 0.08 0.05 -0.04 2.71 2.85 1wk1A2 ASP 40 HB3 0.08 0.06 0.12 -0.04 2.70 2.92 1wk1A2 ASP 41 H 0.04 0.07 -0.11 -0.55 8.40 7.85 1wk1A2 ASP 41 HA 0.02 0.17 0.51 -0.75 4.63 4.57 1wk1A2 ASP 41 HB2 0.00 -0.04 0.07 -0.04 2.71 2.70 1wk1A2 ASP 41 HB3 -0.02 0.09 -0.07 -0.04 2.70 2.66 1wk1A2 LYS 42 H 0.05 -0.03 -0.40 -0.55 8.42 7.49 1wk1A2 LYS 42 HA -0.04 0.15 0.41 -0.75 4.32 4.09 1wk1A2 LYS 42 HB2 0.04 -0.01 -0.10 -0.04 1.87 1.77 1wk1A2 LYS 42 HB3 0.16 -0.03 -0.26 -0.04 1.79 1.62 1wk1A2 LYS 42 HG2 0.11 -0.04 -0.10 -0.04 1.46 1.39 1wk1A2 LYS 42 HG3 0.24 0.07 -0.01 -0.04 1.46 1.71 1wk1A2 LYS 42 HD2 -0.09 -0.04 -0.05 -0.04 1.69 1.47 1wk1A2 LYS 42 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.59 1wk1A2 LYS 42 HE2 0.06 0.02 -0.00 -0.04 2.99 3.02 1wk1A2 LYS 42 HE3 -0.10 0.01 0.00 -0.04 2.99 2.86 1wk1A2 ASN 43 H 0.12 0.51 -0.22 -0.55 8.53 8.39 1wk1A2 ASN 43 HA 0.43 0.08 0.44 -0.75 4.76 4.96 1wk1A2 ASN 43 HB2 -0.13 -0.02 0.01 -0.04 2.88 2.70 1wk1A2 ASN 43 HB3 -0.15 0.04 0.13 -0.04 2.79 2.77 1wk1A2 ASN 43 HD21 -0.21 0.14 0.03 -0.04 7.03 6.95 1wk1A2 ASN 43 HD22 -0.12 -0.06 -0.00 -0.04 7.74 7.51 1wk1A2 ASN 44 H 0.04 0.42 -0.13 -0.55 8.53 8.31 1wk1A2 ASN 44 HA 0.03 0.03 0.34 -0.75 4.76 4.41 1wk1A2 ASN 44 HB2 0.03 0.05 0.18 -0.04 2.88 3.11 1wk1A2 ASN 44 HB3 0.03 -0.01 -0.02 -0.04 2.79 2.74 1wk1A2 ASN 44 HD21 0.02 -0.05 -0.06 -0.04 7.03 6.90 1wk1A2 ASN 44 HD22 0.02 -0.10 0.00 -0.04 7.74 7.63 1wk1A2 PHE 45 H 0.09 0.28 -0.52 -0.55 8.34 7.64 1wk1A2 PHE 45 HA -0.10 0.02 0.35 -0.75 4.62 4.14 1wk1A2 PHE 45 HB2 -0.16 -0.03 0.09 -0.04 3.15 3.02 1wk1A2 PHE 45 HB3 -0.31 0.12 0.09 -0.04 3.06 2.91 1wk1A2 PHE 45 HD2 -0.64 0.03 -0.01 -0.04 7.28 6.62 1wk1A2 PHE 45 HE2 -0.18 -0.03 -0.01 -0.04 7.38 7.12 1wk1A2 PHE 45 HZ -0.07 0.11 0.05 -0.04 7.32 7.37 1wk1A2 TYR 46 H -0.08 0.27 -0.42 -0.55 8.29 7.51 1wk1A2 TYR 46 HA -0.57 0.04 0.45 -0.75 4.56 3.73 1wk1A2 TYR 46 HB2 -0.12 0.10 0.19 -0.04 3.06 3.18 1wk1A2 TYR 46 HB3 -0.29 -0.04 -0.08 -0.04 2.98 2.54 1wk1A2 TYR 46 HD2 -0.01 -0.06 -0.06 -0.04 7.15 6.98 1wk1A2 TYR 46 HE2 0.21 -0.02 -0.06 -0.04 6.85 6.94 1wk1A2 SER 47 H 0.01 0.64 0.03 -0.55 8.46 8.60 1wk1A2 SER 47 HA -0.02 0.02 0.23 -0.75 4.49 3.97 1wk1A2 SER 47 HB2 0.18 -0.04 0.05 -0.04 3.95 4.11 1wk1A2 SER 47 HB3 0.03 0.08 0.05 -0.04 3.93 4.05 1wk1A2 SER 48 H -0.12 0.27 -0.73 -0.55 8.46 7.34 1wk1A2 SER 48 HA -0.06 0.01 0.35 -0.75 4.49 4.03 1wk1A2 SER 48 HB2 -0.21 0.10 0.18 -0.04 3.95 3.98 1wk1A2 SER 48 HB3 -0.09 -0.05 0.04 -0.04 3.93 3.78 1wk1A2 ILE 49 H -0.30 0.29 0.10 -0.55 8.25 7.79 1wk1A2 ILE 49 HA -0.16 0.01 0.41 -0.75 4.18 3.68 1wk1A2 ILE 49 HB -0.24 -0.08 0.11 -0.04 1.89 1.64 1wk1A2 ILE 49 HG12 -0.49 0.13 0.20 -0.04 1.49 1.29 1wk1A2 ILE 49 HG13 -0.39 0.07 -0.21 -0.04 1.21 0.64 1wk1A2 ILE 49 HG23 -0.30 -0.01 0.11 -0.04 0.93 0.69 1wk1A2 ILE 49 HD13 -0.29 -0.04 -0.09 -0.04 0.88 0.41 1wk1A2 ALA 50 H -0.21 0.60 -0.78 -0.55 8.40 7.47 1wk1A2 ALA 50 HA -0.20 0.04 0.43 -0.75 4.34 3.86 1wk1A2 ALA 50 HB3 -0.08 -0.00 -0.07 -0.04 1.41 1.22 1wk1A2 ALA 51 H -0.09 0.27 -0.84 -0.55 8.40 7.19 1wk1A2 ALA 51 HA -0.00 0.03 0.36 -0.75 4.34 3.97 1wk1A2 ALA 51 HB3 -0.03 0.01 0.12 -0.04 1.41 1.47 1wk1A2 ASN 52 H 0.04 0.29 0.13 -0.55 8.53 8.45 1wk1A2 ASN 52 HA 0.05 -0.10 0.11 -0.75 4.76 4.08 1wk1A2 ASN 52 HB2 0.01 0.22 -0.02 -0.04 2.88 3.05 1wk1A2 ASN 52 HB3 0.02 -0.08 0.17 -0.04 2.79 2.86 1wk1A2 ASN 52 HD21 0.02 -0.00 -0.01 -0.04 7.03 7.00 1wk1A2 ASN 52 HD22 0.02 -0.05 0.02 -0.04 7.74 7.69 1wk1A2 THR 53 H 0.08 0.63 -0.23 -0.55 8.28 8.21 1wk1A2 THR 53 HA 0.03 0.13 0.84 -0.75 4.39 4.64 1wk1A2 THR 53 HB -0.04 -0.05 -0.14 -0.04 4.32 4.05 1wk1A2 THR 53 HG23 -0.03 -0.03 -0.19 -0.04 1.22 0.93 1wk1A2 GLN 54 H 0.04 0.20 0.11 -0.55 8.47 8.28 1wk1A2 GLN 54 HA 0.26 0.29 1.06 -0.75 4.36 5.21 1wk1A2 GLN 54 HB2 -0.17 -0.00 0.15 -0.04 2.15 2.08 1wk1A2 GLN 54 HB3 -0.27 0.08 -0.02 -0.04 2.02 1.77 1wk1A2 GLN 54 HG2 0.25 -0.06 0.05 -0.04 2.40 2.59 1wk1A2 GLN 54 HG3 0.08 -0.08 -0.12 -0.04 2.39 2.23 1wk1A2 GLN 54 HE21 0.11 -0.12 -0.05 -0.04 6.97 6.87 1wk1A2 GLN 54 HE22 0.08 0.02 -0.03 -0.04 7.69 7.72 1wk1A2 PHE 55 H 0.13 0.33 0.24 -0.55 8.34 8.49 1wk1A2 PHE 55 HA -0.18 0.31 0.90 -0.75 4.62 4.90 1wk1A2 PHE 55 HB2 0.07 -0.01 -0.17 -0.04 3.15 3.00 1wk1A2 PHE 55 HB3 -0.03 -0.04 -0.34 -0.04 3.06 2.61 1wk1A2 PHE 55 HD2 -0.01 0.02 -0.16 -0.04 7.28 7.09 1wk1A2 PHE 55 HE2 -0.44 0.02 -0.12 -0.04 7.38 6.79 1wk1A2 PHE 55 HZ -0.74 -0.06 -0.15 -0.04 7.32 6.33 1wk1A2 TRP 56 H 0.29 0.69 0.37 -0.55 7.97 8.78 1wk1A2 TRP 56 HA 0.09 0.08 0.72 -0.75 4.62 4.76 1wk1A2 TRP 56 HB2 0.19 -0.05 0.12 -0.04 3.23 3.45 1wk1A2 TRP 56 HB3 0.11 0.03 0.17 -0.04 3.23 3.49 1wk1A2 TRP 56 HD1 0.14 0.17 -0.10 -0.04 7.22 7.39 1wk1A2 TRP 56 HE1 0.03 0.03 0.06 -0.04 10.20 10.28 1wk1A2 TRP 56 HE3 0.13 0.29 -0.03 -0.04 7.59 7.94 1wk1A2 TRP 56 HZ2 0.01 0.14 0.02 -0.04 7.44 7.57 1wk1A2 TRP 56 HZ3 0.20 -0.03 -0.49 -0.04 7.13 6.77 1wk1A2 TRP 56 HH2 0.10 0.09 -0.21 -0.04 7.19 7.13 1wk1A2 ILE 57 H 0.39 0.39 0.35 -0.55 8.25 8.83 1wk1A2 ILE 57 HA 0.18 0.29 0.89 -0.75 4.18 4.78 1wk1A2 ILE 57 HB 0.20 -0.20 0.18 -0.04 1.89 2.03 1wk1A2 ILE 57 HG12 0.05 0.16 -0.03 -0.04 1.49 1.63 1wk1A2 ILE 57 HG13 -0.02 -0.08 -0.06 -0.04 1.21 1.01 1wk1A2 ILE 57 HG23 -0.10 0.02 -0.14 -0.04 0.93 0.67 1wk1A2 ILE 57 HD13 -0.37 -0.01 -0.18 -0.04 0.88 0.28 1wk1A2 GLY 58 H 0.33 0.30 0.04 -0.55 8.43 8.55 1wk1A2 GLY 58 HA2 0.35 0.09 0.42 -0.51 4.01 4.36 1wk1A2 GLY 58 HA3 0.53 0.05 0.23 -0.51 4.01 4.31 1wk1A2 LEU 59 H 0.09 -0.05 -0.39 -0.55 8.37 7.48 1wk1A2 LEU 59 HA -0.88 0.43 0.68 -0.75 4.35 3.82 1wk1A2 LEU 59 HB2 -1.12 -0.10 0.02 -0.04 1.64 0.39 1wk1A2 LEU 59 HB3 -0.63 -0.03 0.01 -0.04 1.64 0.95 1wk1A2 LEU 59 HG -0.64 0.01 -0.16 -0.04 1.64 0.81 1wk1A2 LEU 59 HD13 -2.04 -0.00 -0.19 -0.04 0.93 -1.35 1wk1A2 LEU 59 HD23 -1.99 -0.01 -0.10 -0.04 0.89 -1.25 1wk1A2 PHE 60 H -0.52 0.51 0.35 -0.55 8.34 8.13 1wk1A2 PHE 60 HA 0.12 -0.02 0.84 -0.75 4.62 4.81 1wk1A2 PHE 60 HB2 -0.02 0.01 0.07 -0.04 3.15 3.17 1wk1A2 PHE 60 HB3 -0.00 0.07 -0.19 -0.04 3.06 2.89 1wk1A2 PHE 60 HD2 0.02 0.15 -0.41 -0.04 7.28 7.00 1wk1A2 PHE 60 HE2 -0.04 -0.07 -0.16 -0.04 7.38 7.07 1wk1A2 PHE 60 HZ -0.04 -0.01 -0.12 -0.04 7.32 7.10 1wk1A2 LYS 61 H 0.24 0.28 0.17 -0.55 8.42 8.56 1wk1A2 LYS 61 HA -0.30 0.22 0.59 -0.75 4.32 4.08 1wk1A2 LYS 61 HB2 -0.33 0.07 0.14 -0.04 1.87 1.70 1wk1A2 LYS 61 HB3 -0.04 -0.15 0.14 -0.04 1.79 1.70 1wk1A2 LYS 61 HG2 -0.14 0.04 -0.12 -0.04 1.46 1.20 1wk1A2 LYS 61 HG3 -0.40 -0.13 -0.08 -0.04 1.46 0.82 1wk1A2 LYS 61 HD2 -0.16 0.07 0.07 -0.04 1.69 1.63 1wk1A2 LYS 61 HD3 -0.19 -0.01 -0.03 -0.04 1.68 1.41 1wk1A2 LYS 61 HE2 -0.67 0.05 -0.24 -0.04 2.99 2.10 1wk1A2 LYS 61 HE3 -1.17 -0.07 -0.12 -0.04 2.99 1.60 1wk1A2 ASN 62 H 0.01 0.39 0.32 -0.55 8.53 8.70 1wk1A2 ASN 62 HA 0.07 0.25 0.91 -0.75 4.76 5.24 1wk1A2 ASN 62 HB2 0.06 0.13 0.02 -0.04 2.88 3.04 1wk1A2 ASN 62 HB3 0.15 -0.17 0.05 -0.04 2.79 2.78 1wk1A2 ASN 62 HD21 -0.64 0.01 -0.00 -0.04 7.03 6.36 1wk1A2 ASN 62 HD22 -0.25 0.06 0.03 -0.04 7.74 7.54 1wk1A2 SER 63 H -0.03 0.20 0.17 -0.55 8.46 8.25 1wk1A2 SER 63 HA -0.03 0.15 0.40 -0.75 4.49 4.26 1wk1A2 SER 63 HB2 -0.02 0.06 0.08 -0.04 3.95 4.02 1wk1A2 SER 63 HB3 -0.03 0.03 0.14 -0.04 3.93 4.03 1wk1A2 ASP 64 H 0.03 0.01 -0.31 -0.55 8.40 7.57 1wk1A2 ASP 64 HA 0.00 0.17 0.47 -0.75 4.63 4.51 1wk1A2 ASP 64 HB2 0.14 -0.07 -0.01 -0.04 2.71 2.73 1wk1A2 ASP 64 HB3 0.05 0.06 0.09 -0.04 2.70 2.87 1wk1A2 GLY 65 H -0.03 0.42 -0.76 -0.55 8.43 7.51 1wk1A2 GLY 65 HA2 -0.14 0.09 0.27 -0.51 4.01 3.72 1wk1A2 GLY 65 HA3 -0.10 0.07 0.38 -0.51 4.01 3.86 1wk1A2 GLN 66 H -0.02 -0.06 -0.20 -0.55 8.47 7.65 1wk1A2 GLN 66 HA -0.25 0.28 0.91 -0.75 4.36 4.54 1wk1A2 GLN 66 HB2 -0.29 -0.09 -0.13 -0.04 2.15 1.61 1wk1A2 GLN 66 HB3 -0.31 0.03 0.03 -0.04 2.02 1.73 1wk1A2 GLN 66 HG2 -0.07 0.20 -0.38 -0.04 2.40 2.11 1wk1A2 GLN 66 HG3 0.03 -0.14 -0.33 -0.04 2.39 1.91 1wk1A2 GLN 66 HE21 0.00 0.12 -0.03 -0.04 6.97 7.02 1wk1A2 GLN 66 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 1wk1A2 PHE 67 H -0.14 0.21 0.13 -0.55 8.34 7.98 1wk1A2 PHE 67 HA -0.19 0.32 0.77 -0.75 4.62 4.76 1wk1A2 PHE 67 HB2 -0.07 -0.00 0.16 -0.04 3.15 3.19 1wk1A2 PHE 67 HB3 -0.35 -0.01 -0.06 -0.04 3.06 2.60 1wk1A2 PHE 67 HD2 -0.02 -0.02 -0.19 -0.04 7.28 7.00 1wk1A2 PHE 67 HE2 -0.28 0.07 -0.13 -0.04 7.38 7.01 1wk1A2 PHE 67 HZ -0.28 0.01 -0.10 -0.04 7.32 6.91 1wk1A2 TYR 68 H -0.37 0.68 0.31 -0.55 8.29 8.35 1wk1A2 TYR 68 HA -0.34 0.11 0.80 -0.75 4.56 4.37 1wk1A2 TYR 68 HB2 -0.97 0.05 -0.09 -0.04 3.06 2.02 1wk1A2 TYR 68 HB3 -0.22 -0.06 -0.28 -0.04 2.98 2.38 1wk1A2 TYR 68 HD2 -0.14 0.14 -0.20 -0.04 7.15 6.91 1wk1A2 TYR 68 HE2 -0.04 -0.04 -0.07 -0.04 6.85 6.65 1wk1A2 TRP 69 H 0.12 0.43 0.02 -0.55 7.97 7.99 1wk1A2 TRP 69 HA -0.03 0.25 0.83 -0.75 4.62 4.91 1wk1A2 TRP 69 HB2 0.06 0.06 0.19 -0.04 3.23 3.51 1wk1A2 TRP 69 HB3 0.10 0.01 -0.04 -0.04 3.23 3.26 1wk1A2 TRP 69 HD1 0.02 0.24 -0.15 -0.04 7.22 7.28 1wk1A2 TRP 69 HE1 0.03 -0.06 -0.07 -0.04 10.20 10.06 1wk1A2 TRP 69 HE3 0.03 -0.01 -0.19 -0.04 7.59 7.38 1wk1A2 TRP 69 HZ2 0.03 0.05 -0.10 -0.04 7.44 7.38 1wk1A2 TRP 69 HZ3 -0.09 -0.12 0.03 -0.04 7.13 6.90 1wk1A2 TRP 69 HH2 -0.22 0.13 -0.11 -0.04 7.19 6.94 1wk1A2 ASP 70 H 0.43 0.50 0.29 -0.55 8.40 9.07 1wk1A2 ASP 70 HA 0.48 -0.02 0.42 -0.75 4.63 4.76 1wk1A2 ASP 70 HB2 0.44 0.11 0.18 -0.04 2.71 3.40 1wk1A2 ASP 70 HB3 0.40 -0.00 0.13 -0.04 2.70 3.18 1wk1A2 ARG 71 H 0.23 0.10 0.20 -0.55 8.46 8.44 1wk1A2 ARG 71 HA 0.01 0.20 0.84 -0.75 4.34 4.64 1wk1A2 ARG 71 HB2 0.09 0.03 -0.25 -0.04 1.90 1.74 1wk1A2 ARG 71 HB3 -0.02 -0.05 -0.09 -0.04 1.80 1.59 1wk1A2 ARG 71 HG2 0.18 -0.01 -0.04 -0.04 1.67 1.76 1wk1A2 ARG 71 HG3 0.09 0.27 0.03 -0.04 1.67 2.01 1wk1A2 ARG 71 HD2 0.07 -0.04 -0.00 -0.04 3.22 3.21 1wk1A2 ARG 71 HD3 -0.04 -0.03 0.05 -0.04 3.22 3.16 1wk1A2 GLY 72 H 0.14 0.02 0.10 -0.55 8.43 8.14 1wk1A2 GLY 72 HA2 0.14 0.08 0.25 -0.51 4.01 3.97 1wk1A2 GLY 72 HA3 -0.03 0.20 0.73 -0.51 4.01 4.39 1wk1A2 GLN 73 H 0.00 0.27 0.14 -0.55 8.47 8.33 1wk1A2 GLN 73 HA 0.01 0.14 0.89 -0.75 4.36 4.64 1wk1A2 GLN 73 HB2 0.01 0.03 0.07 -0.04 2.15 2.22 1wk1A2 GLN 73 HB3 -0.00 0.04 0.19 -0.04 2.02 2.21 1wk1A2 GLN 73 HG2 -0.01 0.00 -0.17 -0.04 2.40 2.18 1wk1A2 GLN 73 HG3 -0.00 0.01 0.01 -0.04 2.39 2.36 1wk1A2 GLN 73 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.85 1wk1A2 GLN 73 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 1wk1A2 GLY 74 H -0.01 0.22 0.08 -0.55 8.43 8.18 1wk1A2 GLY 74 HA2 -0.01 0.01 0.34 -0.51 4.01 3.84 1wk1A2 GLY 74 HA3 -0.00 0.14 0.54 -0.51 4.01 4.17 1wk1A2 ILE 75 H 0.00 0.11 -1.10 -0.55 8.25 6.71 1wk1A2 ILE 75 HA 0.01 0.02 0.27 -0.75 4.18 3.72 1wk1A2 ILE 75 HB -0.00 -0.12 -0.40 -0.04 1.89 1.32 1wk1A2 ILE 75 HG12 -0.01 0.07 -0.13 -0.04 1.49 1.38 1wk1A2 ILE 75 HG13 -0.05 0.09 -0.12 -0.04 1.21 1.09 1wk1A2 ILE 75 HG23 0.00 0.07 -0.12 -0.04 0.93 0.84 1wk1A2 ILE 75 HD13 -0.00 0.00 -0.03 -0.04 0.88 0.81 1wk1A2 ASN 76 H 0.02 0.07 0.10 -0.55 8.53 8.18 1wk1A2 ASN 76 HA 0.04 0.12 0.46 -0.75 4.76 4.62 1wk1A2 ASN 76 HB2 0.04 -0.06 0.15 -0.04 2.88 2.96 1wk1A2 ASN 76 HB3 0.06 0.07 -0.03 -0.04 2.79 2.85 1wk1A2 ASN 76 HD21 0.03 -0.01 0.02 -0.04 7.03 7.03 1wk1A2 ASN 76 HD22 0.02 -0.02 0.02 -0.04 7.74 7.72 1wk1A2 PRO 77 HA 0.19 0.10 0.43 -0.51 4.44 4.65 1wk1A2 PRO 77 HB2 0.18 -0.06 -0.16 -0.04 2.28 2.19 1wk1A2 PRO 77 HB3 0.29 0.01 0.00 -0.04 2.02 2.28 1wk1A2 PRO 77 HG2 -0.03 -0.02 0.05 -0.04 2.03 1.98 1wk1A2 PRO 77 HG3 -0.01 0.02 0.04 -0.04 2.03 2.04 1wk1A2 PRO 77 HD2 0.03 0.04 0.22 -0.04 3.68 3.93 1wk1A2 PRO 77 HD3 0.05 0.27 0.21 -0.04 3.65 4.14 1wk1A2 ASP 78 H 0.25 0.50 0.21 -0.55 8.40 8.81 1wk1A2 ASP 78 HA 0.18 0.13 0.81 -0.75 4.63 5.00 1wk1A2 ASP 78 HB2 0.28 0.02 0.20 -0.04 2.71 3.17 1wk1A2 ASP 78 HB3 0.26 0.05 0.06 -0.04 2.70 3.02 1wk1A2 LEU 79 H 0.18 0.20 0.11 -0.55 8.37 8.33 1wk1A2 LEU 79 HA -0.38 0.00 0.34 -0.75 4.35 3.56 1wk1A2 LEU 79 HB2 -0.09 0.01 0.04 -0.04 1.64 1.56 1wk1A2 LEU 79 HB3 -0.01 0.00 -0.01 -0.04 1.64 1.58 1wk1A2 LEU 79 HG -0.20 0.12 -0.18 -0.04 1.64 1.33 1wk1A2 LEU 79 HD13 -1.02 -0.00 -0.11 -0.04 0.93 -0.25 1wk1A2 LEU 79 HD23 -0.08 0.01 -0.08 -0.04 0.89 0.70 1wk1A2 LEU 80 H -0.31 0.35 0.24 -0.55 8.37 8.11 1wk1A2 LEU 80 HA 0.26 0.03 0.60 -0.75 4.35 4.48 1wk1A2 LEU 80 HB2 -0.25 0.04 0.12 -0.04 1.64 1.50 1wk1A2 LEU 80 HB3 -0.02 -0.03 0.32 -0.04 1.64 1.87 1wk1A2 LEU 80 HG 0.20 -0.05 -0.15 -0.04 1.64 1.60 1wk1A2 LEU 80 HD13 0.34 -0.00 -0.01 -0.04 0.93 1.22 1wk1A2 LEU 80 HD23 0.33 -0.01 0.03 -0.04 0.89 1.20 1wk1A2 ASN 81 H 0.19 0.27 0.14 -0.55 8.53 8.59 1wk1A2 ASN 81 HA 0.07 0.23 0.82 -0.75 4.76 5.13 1wk1A2 ASN 81 HB2 0.05 -0.00 0.11 -0.04 2.88 3.00 1wk1A2 ASN 81 HB3 0.06 -0.00 -0.14 -0.04 2.79 2.67 1wk1A2 ASN 81 HD21 0.05 -0.00 0.03 -0.04 7.03 7.07 1wk1A2 ASN 81 HD22 0.05 -0.02 0.01 -0.04 7.74 7.74 1wk1A2 GLN 82 H 0.18 0.11 -0.24 -0.55 8.47 7.98 1wk1A2 GLN 82 HA 0.08 0.21 0.89 -0.75 4.36 4.79 1wk1A2 GLN 82 HB2 0.08 -0.06 0.06 -0.04 2.15 2.19 1wk1A2 GLN 82 HB3 0.14 -0.03 0.01 -0.04 2.02 2.11 1wk1A2 GLN 82 HG2 0.29 -0.10 0.05 -0.04 2.40 2.60 1wk1A2 GLN 82 HG3 0.18 0.31 -0.05 -0.04 2.39 2.80 1wk1A2 GLN 82 HE21 0.15 0.52 0.10 -0.04 6.97 7.69 1wk1A2 GLN 82 HE22 0.46 -0.13 0.05 -0.04 7.69 8.03 1wk1A2 PRO 83 HA 0.04 0.12 0.39 -0.51 4.44 4.47 1wk1A2 PRO 83 HB2 -0.00 0.02 -0.02 -0.04 2.28 2.24 1wk1A2 PRO 83 HB3 0.02 0.05 0.09 -0.04 2.02 2.13 1wk1A2 PRO 83 HG2 -0.00 -0.04 0.10 -0.04 2.03 2.05 1wk1A2 PRO 83 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 1wk1A2 PRO 83 HD2 0.03 0.04 0.26 -0.04 3.68 3.97 1wk1A2 PRO 83 HD3 0.04 0.25 0.22 -0.04 3.65 4.11 1wk1A2 ILE 84 H -0.02 0.04 -0.12 -0.55 8.25 7.61 1wk1A2 ILE 84 HA -0.13 0.17 0.73 -0.75 4.18 4.20 1wk1A2 ILE 84 HB -0.14 -0.08 0.04 -0.04 1.89 1.67 1wk1A2 ILE 84 HG12 -0.08 0.08 -0.03 -0.04 1.49 1.42 1wk1A2 ILE 84 HG13 -0.05 -0.05 -0.03 -0.04 1.21 1.04 1wk1A2 ILE 84 HG23 -0.39 -0.01 -0.06 -0.04 0.93 0.44 1wk1A2 ILE 84 HD13 -0.05 -0.01 0.00 -0.04 0.88 0.78 1wk1A2 THR 85 H -0.32 0.27 0.21 -0.55 8.28 7.88 1wk1A2 THR 85 HA -0.73 0.12 0.75 -0.75 4.39 3.77 1wk1A2 THR 85 HB -0.33 -0.17 0.08 -0.04 4.32 3.86 1wk1A2 THR 85 HG23 0.23 0.04 -0.35 -0.04 1.22 1.10 1wk1A2 TYR 86 H -2.71 0.12 0.10 -0.55 8.29 5.26 1wk1A2 TYR 86 HA -0.61 0.38 0.93 -0.75 4.56 4.50 1wk1A2 TYR 86 HB2 -3.04 -0.06 0.02 -0.04 3.06 -0.06 1wk1A2 TYR 86 HB3 -0.92 -0.05 0.04 -0.04 2.98 2.01 1wk1A2 TYR 86 HD2 -0.76 0.06 0.03 -0.04 7.15 6.43 1wk1A2 TYR 86 HE2 -0.10 -0.10 -0.09 -0.04 6.85 6.52 1wk1A2 TRP 87 H -0.35 -0.01 -0.14 -0.55 7.97 6.91 1wk1A2 TRP 87 HA 0.27 -0.11 0.29 -0.75 4.62 4.31 1wk1A2 TRP 87 HB2 0.02 0.03 -0.03 -0.04 3.23 3.22 1wk1A2 TRP 87 HB3 0.05 0.08 -0.54 -0.04 3.23 2.78 1wk1A2 TRP 87 HD1 0.08 0.05 -0.02 -0.04 7.22 7.29 1wk1A2 TRP 87 HE1 0.11 0.04 -0.01 -0.04 10.20 10.29 1wk1A2 TRP 87 HE3 0.04 0.04 -0.15 -0.04 7.59 7.47 1wk1A2 TRP 87 HZ2 -0.99 0.01 -0.04 -0.04 7.44 6.37 1wk1A2 TRP 87 HZ3 -0.50 -0.03 -0.20 -0.04 7.13 6.35 1wk1A2 TRP 87 HH2 -2.66 0.00 -0.15 -0.04 7.19 4.34 1wk1A2 ALA 88 H 0.34 0.30 0.21 -0.55 8.40 8.70 1wk1A2 ALA 88 HA 0.05 0.00 0.44 -0.75 4.34 4.07 1wk1A2 ALA 88 HB3 0.06 0.04 0.13 -0.04 1.41 1.60 1wk1A2 ASN 89 H 0.03 0.12 0.17 -0.55 8.53 8.31 1wk1A2 ASN 89 HA 0.03 0.06 0.43 -0.75 4.76 4.53 1wk1A2 ASN 89 HB2 0.02 -0.02 0.21 -0.04 2.88 3.06 1wk1A2 ASN 89 HB3 0.02 0.02 0.04 -0.04 2.79 2.83 1wk1A2 ASN 89 HD21 0.02 0.02 0.05 -0.04 7.03 7.07 1wk1A2 ASN 89 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 1wk1A2 GLY 90 H 0.03 0.20 0.21 -0.55 8.43 8.33 1wk1A2 GLY 90 HA2 0.00 -0.01 0.34 -0.51 4.01 3.83 1wk1A2 GLY 90 HA3 0.01 0.08 0.61 -0.51 4.01 4.20 1wk1A2 GLU 91 H 0.06 0.31 -0.89 -0.55 8.60 7.53 1wk1A2 GLU 91 HA -0.08 -0.11 -0.03 -0.75 4.29 3.32 1wk1A2 GLU 91 HB2 0.29 0.15 -0.13 -0.04 2.09 2.36 1wk1A2 GLU 91 HB3 0.31 -0.10 -0.03 -0.04 1.99 2.12 1wk1A2 GLU 91 HG2 0.10 0.07 -0.17 -0.04 2.34 2.30 1wk1A2 GLU 91 HG3 0.18 0.01 0.07 -0.04 2.34 2.56 1wk1A2 PRO 92 HA -0.52 -0.06 0.30 -0.51 4.44 3.64 1wk1A2 PRO 92 HB2 -0.28 0.13 -0.12 -0.04 2.28 1.97 1wk1A2 PRO 92 HB3 -2.25 -0.04 0.02 -0.04 2.02 -0.29 1wk1A2 PRO 92 HG2 -0.39 0.06 0.01 -0.04 2.03 1.67 1wk1A2 PRO 92 HG3 -0.78 0.01 0.04 -0.04 2.03 1.26 1wk1A2 PRO 92 HD2 -0.50 0.15 0.27 -0.04 3.68 3.57 1wk1A2 PRO 92 HD3 -2.11 0.00 0.17 -0.04 3.65 1.67 1wk1A2 SER 93 H -0.08 0.04 0.09 -0.55 8.46 7.98 1wk1A2 SER 93 HA -0.05 0.22 0.64 -0.75 4.49 4.55 1wk1A2 SER 93 HB2 0.03 -0.06 0.14 -0.04 3.95 4.01 1wk1A2 SER 93 HB3 0.01 -0.04 -0.04 -0.04 3.93 3.82 1wk1A2 ASN 94 H -0.04 0.20 0.10 -0.55 8.53 8.24 1wk1A2 ASN 94 HA -0.05 0.20 0.55 -0.75 4.76 4.71 1wk1A2 ASN 94 HB2 -0.05 0.06 0.11 -0.04 2.88 2.95 1wk1A2 ASN 94 HB3 -0.03 -0.04 0.20 -0.04 2.79 2.88 1wk1A2 ASN 94 HD21 -0.04 -0.02 0.04 -0.04 7.03 6.98 1wk1A2 ASN 94 HD22 -0.04 -0.00 0.02 -0.04 7.74 7.67 1wk1A2 ASP 95 H -0.00 0.36 -0.67 -0.55 8.40 7.54 1wk1A2 ASP 95 HA -0.00 0.20 0.78 -0.75 4.63 4.86 1wk1A2 ASP 95 HB2 0.03 0.05 0.04 -0.04 2.71 2.78 1wk1A2 ASP 95 HB3 0.02 -0.18 0.02 -0.04 2.70 2.52 1wk1A2 PRO 96 HA -0.01 0.15 0.34 -0.51 4.44 4.41 1wk1A2 PRO 96 HB2 -0.00 0.02 -0.04 -0.04 2.28 2.21 1wk1A2 PRO 96 HB3 -0.01 0.06 0.07 -0.04 2.02 2.11 1wk1A2 PRO 96 HG2 0.00 -0.04 0.07 -0.04 2.03 2.03 1wk1A2 PRO 96 HG3 -0.00 0.07 0.08 -0.04 2.03 2.14 1wk1A2 PRO 96 HD2 0.01 0.02 0.24 -0.04 3.68 3.90 1wk1A2 PRO 96 HD3 -0.01 0.28 0.23 -0.04 3.65 4.11 1wk1A2 THR 97 H 0.02 0.06 -0.18 -0.55 8.28 7.62 1wk1A2 THR 97 HA 0.02 0.12 0.48 -0.75 4.39 4.25 1wk1A2 THR 97 HB 0.04 -0.03 -0.02 -0.04 4.32 4.26 1wk1A2 THR 97 HG23 0.02 0.01 -0.01 -0.04 1.22 1.20 1wk1A2 ARG 98 H 0.05 0.02 -0.25 -0.55 8.46 7.72 1wk1A2 ARG 98 HA 0.11 -0.04 0.26 -0.75 4.34 3.91 1wk1A2 ARG 98 HB2 0.08 0.06 -0.01 -0.04 1.90 1.99 1wk1A2 ARG 98 HB3 0.14 -0.01 -0.32 -0.04 1.80 1.57 1wk1A2 ARG 98 HG2 0.12 -0.08 -0.11 -0.04 1.67 1.56 1wk1A2 ARG 98 HG3 0.07 -0.11 -0.06 -0.04 1.67 1.52 1wk1A2 ARG 98 HD2 0.07 -0.01 -0.04 -0.04 3.22 3.20 1wk1A2 ARG 98 HD3 0.07 -0.03 -0.07 -0.04 3.22 3.15 1wk1A2 GLN 99 H 0.10 0.04 0.17 -0.55 8.47 8.23 1wk1A2 GLN 99 HA 0.04 0.28 0.90 -0.75 4.36 4.82 1wk1A2 GLN 99 HB2 0.02 -0.09 0.09 -0.04 2.15 2.13 1wk1A2 GLN 99 HB3 -0.00 0.01 0.00 -0.04 2.02 1.99 1wk1A2 GLN 99 HG2 0.01 0.16 -0.60 -0.04 2.40 1.93 1wk1A2 GLN 99 HG3 0.01 0.01 -0.12 -0.04 2.39 2.25 1wk1A2 GLN 99 HE21 -0.02 0.08 -0.09 -0.04 6.97 6.90 1wk1A2 GLN 99 HE22 -0.03 -0.07 -0.05 -0.04 7.69 7.50 1wk1A2 CYS 100 H 0.11 0.04 0.30 -0.55 8.50 8.40 1wk1A2 CYS 100 HA 0.21 -0.02 0.82 -0.75 4.58 4.84 1wk1A2 CYS 100 HB2 -0.02 0.10 0.08 -0.04 2.97 3.08 1wk1A2 CYS 100 HB3 -0.07 0.10 0.18 -0.04 2.97 3.15 1wk1A2 VAL 101 H 0.28 0.36 0.34 -0.55 8.24 8.67 1wk1A2 VAL 101 HA 0.23 0.21 0.97 -0.75 4.13 4.79 1wk1A2 VAL 101 HB -0.15 0.08 -0.02 -0.04 2.12 2.00 1wk1A2 VAL 101 HG13 -0.27 0.01 -0.17 -0.04 0.97 0.49 1wk1A2 VAL 101 HG23 0.17 -0.04 -0.33 -0.04 0.95 0.71 1wk1A2 TYR 102 H -0.15 0.75 0.31 -0.55 8.29 8.65 1wk1A2 TYR 102 HA -0.01 0.03 0.96 -0.75 4.56 4.80 1wk1A2 TYR 102 HB2 -0.67 0.15 -0.23 -0.04 3.06 2.27 1wk1A2 TYR 102 HB3 -0.79 -0.08 -0.28 -0.04 2.98 1.79 1wk1A2 TYR 102 HD2 -0.16 0.11 -0.42 -0.04 7.15 6.63 1wk1A2 TYR 102 HE2 -0.04 -0.05 -0.18 -0.04 6.85 6.55 1wk1A2 PHE 103 H -0.17 0.47 0.22 -0.55 8.34 8.31 1wk1A2 PHE 103 HA -0.11 -0.01 0.39 -0.75 4.62 4.14 1wk1A2 PHE 103 HB2 -0.60 -0.05 0.01 -0.04 3.15 2.47 1wk1A2 PHE 103 HB3 -1.21 0.00 0.08 -0.04 3.06 1.90 1wk1A2 PHE 103 HD2 0.04 -0.05 -0.44 -0.04 7.28 6.78 1wk1A2 PHE 103 HE2 0.08 0.06 -0.13 -0.04 7.38 7.34 1wk1A2 PHE 103 HZ 0.01 0.00 -0.04 -0.04 7.32 7.26 1wk1A2 ASP 104 H -0.31 0.31 0.18 -0.55 8.40 8.02 1wk1A2 ASP 104 HA 0.29 0.06 0.77 -0.75 4.63 5.00 1wk1A2 ASP 104 HB2 -0.13 0.19 0.18 -0.04 2.71 2.91 1wk1A2 ASP 104 HB3 -0.05 -0.02 0.33 -0.04 2.70 2.93 1wk1A2 GLY 105 H 0.34 0.34 -0.01 -0.55 8.43 8.56 1wk1A2 GLY 105 HA2 0.41 0.05 0.37 -0.51 4.01 4.32 1wk1A2 GLY 105 HA3 0.22 0.23 0.41 -0.51 4.01 4.36 1wk1A2 ARG 106 H 0.13 0.04 -0.24 -0.55 8.46 7.85 1wk1A2 ARG 106 HA 0.06 0.05 0.35 -0.75 4.34 4.06 1wk1A2 ARG 106 HB2 0.07 -0.05 -0.02 -0.04 1.90 1.87 1wk1A2 ARG 106 HB3 0.05 0.00 -0.02 -0.04 1.80 1.79 1wk1A2 ARG 106 HG2 0.04 0.06 0.01 -0.04 1.67 1.74 1wk1A2 ARG 106 HG3 0.07 -0.07 -0.14 -0.04 1.67 1.49 1wk1A2 ARG 106 HD2 0.03 0.07 -0.04 -0.04 3.22 3.24 1wk1A2 ARG 106 HD3 0.05 -0.03 -0.04 -0.04 3.22 3.16 1wk1A2 SER 107 H 0.08 -0.00 -0.44 -0.55 8.46 7.55 1wk1A2 SER 107 HA 0.03 -0.12 0.29 -0.75 4.49 3.94 1wk1A2 SER 107 HB2 0.01 -0.07 0.09 -0.04 3.95 3.95 1wk1A2 SER 107 HB3 -0.01 0.20 0.04 -0.04 3.93 4.12 1wk1A2 GLY 108 H 0.02 0.04 0.23 -0.55 8.43 8.18 1wk1A2 GLY 108 HA2 0.03 0.13 0.38 -0.51 4.01 4.04 1wk1A2 GLY 108 HA3 0.02 -0.07 0.36 -0.51 4.01 3.81 1wk1A2 ASP 109 H 0.00 0.03 -0.28 -0.55 8.40 7.60 1wk1A2 ASP 109 HA -0.01 0.06 0.53 -0.75 4.63 4.46 1wk1A2 ASP 109 HB2 -0.02 0.04 0.09 -0.04 2.71 2.78 1wk1A2 ASP 109 HB3 -0.02 -0.06 0.01 -0.04 2.70 2.58 1wk1A2 LYS 110 H -0.02 0.23 0.25 -0.55 8.42 8.33 1wk1A2 LYS 110 HA -0.04 0.23 0.37 -0.75 4.32 4.12 1wk1A2 LYS 110 HB2 -0.04 -0.05 0.08 -0.04 1.87 1.82 1wk1A2 LYS 110 HB3 0.01 0.14 0.12 -0.04 1.79 2.02 1wk1A2 LYS 110 HG2 -0.01 0.04 0.10 -0.04 1.46 1.56 1wk1A2 LYS 110 HG3 -0.04 -0.04 -0.12 -0.04 1.46 1.22 1wk1A2 LYS 110 HD2 -0.01 0.04 0.00 -0.04 1.69 1.68 1wk1A2 LYS 110 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.63 1wk1A2 LYS 110 HE2 -0.03 -0.01 -0.14 -0.04 2.99 2.77 1wk1A2 LYS 110 HE3 -0.09 -0.03 -0.07 -0.04 2.99 2.76 1wk1A2 SER 111 H -0.05 0.00 -0.55 -0.55 8.46 7.31 1wk1A2 SER 111 HA -0.00 0.15 0.71 -0.75 4.49 4.58 1wk1A2 SER 111 HB2 -0.01 -0.06 0.01 -0.04 3.95 3.86 1wk1A2 SER 111 HB3 -0.02 0.04 -0.06 -0.04 3.93 3.84 1wk1A2 LYS 112 H -0.10 0.41 -0.41 -0.55 8.42 7.76 1wk1A2 LYS 112 HA -0.06 0.43 0.62 -0.75 4.32 4.56 1wk1A2 LYS 112 HB2 -0.03 -0.00 0.08 -0.04 1.87 1.88 1wk1A2 LYS 112 HB3 -0.01 -0.17 0.24 -0.04 1.79 1.81 1wk1A2 LYS 112 HG2 -0.02 -0.13 -0.47 -0.04 1.46 0.79 1wk1A2 LYS 112 HG3 -0.00 -0.06 -0.05 -0.04 1.46 1.31 1wk1A2 LYS 112 HD2 0.03 -0.27 -0.09 -0.04 1.69 1.32 1wk1A2 LYS 112 HD3 -0.01 0.43 -0.16 -0.04 1.68 1.90 1wk1A2 LYS 112 HE2 -0.00 -0.01 -0.11 -0.04 2.99 2.82 1wk1A2 LYS 112 HE3 0.01 -0.11 -0.07 -0.04 2.99 2.78 1wk1A2 VAL 113 H -0.29 0.14 -0.23 -0.55 8.24 7.31 1wk1A2 VAL 113 HA -0.20 0.17 0.60 -0.75 4.13 3.95 1wk1A2 VAL 113 HB -1.25 -0.23 0.03 -0.04 2.12 0.62 1wk1A2 VAL 113 HG13 -0.16 0.14 0.00 -0.04 0.97 0.91 1wk1A2 VAL 113 HG23 -0.94 0.02 -0.04 -0.04 0.95 -0.04 1wk1A2 TRP 114 H -0.14 0.23 -0.16 -0.55 7.97 7.35 1wk1A2 TRP 114 HA -0.36 0.03 0.32 -0.75 4.62 3.86 1wk1A2 TRP 114 HB2 -0.22 0.18 -0.37 -0.04 3.23 2.77 1wk1A2 TRP 114 HB3 -0.40 -0.03 -0.17 -0.04 3.23 2.58 1wk1A2 TRP 114 HD1 -0.46 -0.02 -0.19 -0.04 7.22 6.51 1wk1A2 TRP 114 HE1 0.02 0.05 -0.02 -0.04 10.20 10.22 1wk1A2 TRP 114 HE3 -2.76 0.06 -0.09 -0.04 7.59 4.76 1wk1A2 TRP 114 HZ2 0.33 0.35 0.10 -0.04 7.44 8.17 1wk1A2 TRP 114 HZ3 -1.10 0.13 0.04 -0.04 7.13 6.16 1wk1A2 TRP 114 HH2 -0.03 0.10 0.05 -0.04 7.19 7.27 1wk1A2 THR 115 H -0.26 0.37 0.28 -0.55 8.28 8.12 1wk1A2 THR 115 HA 0.02 0.02 0.82 -0.75 4.39 4.50 1wk1A2 THR 115 HB -0.92 0.06 0.09 -0.04 4.32 3.51 1wk1A2 THR 115 HG23 -0.03 0.02 -0.02 -0.04 1.22 1.15 1wk1A2 THR 116 H 0.07 0.07 0.14 -0.55 8.28 8.01 1wk1A2 THR 116 HA 0.20 0.21 0.70 -0.75 4.39 4.74 1wk1A2 THR 116 HB 0.18 0.08 -0.12 -0.04 4.32 4.42 1wk1A2 THR 116 HG23 0.19 -0.07 -0.05 -0.04 1.22 1.25 1wk1A2 ASP 117 H 0.31 0.84 0.31 -0.55 8.40 9.32 1wk1A2 ASP 117 HA 0.22 0.02 0.48 -0.75 4.63 4.59 1wk1A2 ASP 117 HB2 0.54 0.14 -0.43 -0.04 2.71 2.91 1wk1A2 ASP 117 HB3 0.54 0.05 -0.14 -0.04 2.70 3.11 1wk1A2 THR 118 H 0.19 0.15 0.13 -0.55 8.28 8.20 1wk1A2 THR 118 HA 0.11 0.18 0.56 -0.75 4.39 4.48 1wk1A2 THR 118 HB 0.09 0.07 0.09 -0.04 4.32 4.52 1wk1A2 THR 118 HG23 0.13 -0.03 0.06 -0.04 1.22 1.34 1wk1A2 CYS 119 H 0.01 0.25 0.28 -0.55 8.50 8.49 1wk1A2 CYS 119 HA -0.33 0.16 0.70 -0.75 4.58 4.36 1wk1A2 CYS 119 HB2 -0.13 0.07 0.21 -0.04 2.97 3.08 1wk1A2 CYS 119 HB3 -0.29 -0.03 0.29 -0.04 2.97 2.90 1wk1A2 ALA 120 H 0.07 0.04 -0.81 -0.55 8.40 7.15 1wk1A2 ALA 120 HA -0.02 0.20 0.89 -0.75 4.34 4.65 1wk1A2 ALA 120 HB3 0.02 0.01 -0.02 -0.04 1.41 1.38 1wk1A2 THR 121 H 0.20 0.05 -0.03 -0.55 8.28 7.95 1wk1A2 THR 121 HA 0.11 0.15 0.50 -0.75 4.39 4.40 1wk1A2 THR 121 HB 0.31 0.04 0.07 -0.04 4.32 4.71 1wk1A2 THR 121 HG23 0.02 0.05 -0.19 -0.04 1.22 1.05 1wk1A2 PRO 122 HA 0.19 -0.08 0.10 -0.51 4.44 4.14 1wk1A2 PRO 122 HB2 0.08 0.05 -0.07 -0.04 2.28 2.29 1wk1A2 PRO 122 HB3 0.07 0.02 -0.01 -0.04 2.02 2.06 1wk1A2 PRO 122 HG2 0.04 0.03 0.13 -0.04 2.03 2.20 1wk1A2 PRO 122 HG3 0.04 0.03 0.08 -0.04 2.03 2.15 1wk1A2 PRO 122 HD2 0.07 0.04 0.19 -0.04 3.68 3.94 1wk1A2 PRO 122 HD3 0.07 0.24 0.25 -0.04 3.65 4.17 1wk1A2 ARG 123 H 0.44 0.30 -0.03 -0.55 8.46 8.62 1wk1A2 ARG 123 HA 0.01 0.19 0.80 -0.75 4.34 4.59 1wk1A2 ARG 123 HB2 -0.44 -0.05 -0.09 -0.04 1.90 1.27 1wk1A2 ARG 123 HB3 -0.56 0.13 -0.01 -0.04 1.80 1.32 1wk1A2 ARG 123 HG2 -0.25 0.08 0.02 -0.04 1.67 1.48 1wk1A2 ARG 123 HG3 -0.23 -0.09 -0.48 -0.04 1.67 0.83 1wk1A2 ARG 123 HD2 -1.42 -0.06 -0.23 -0.04 3.22 1.48 1wk1A2 ARG 123 HD3 -0.72 0.08 -0.18 -0.04 3.22 2.36 1wk1A2 PRO 124 HA 0.27 0.28 0.48 -0.51 4.44 4.96 1wk1A2 PRO 124 HB2 0.03 -0.06 -0.13 -0.04 2.28 2.08 1wk1A2 PRO 124 HB3 0.03 0.18 -0.06 -0.04 2.02 2.13 1wk1A2 PRO 124 HG2 0.09 0.03 -0.01 -0.04 2.03 2.10 1wk1A2 PRO 124 HG3 0.01 -0.02 0.01 -0.04 2.03 1.99 1wk1A2 PRO 124 HD2 -0.09 0.25 0.38 -0.04 3.68 4.18 1wk1A2 PRO 124 HD3 0.01 0.09 0.21 -0.04 3.65 3.93 1wk1A2 PHE 125 H -0.08 0.31 0.26 -0.55 8.34 8.27 1wk1A2 PHE 125 HA 0.36 0.16 0.84 -0.75 4.62 5.22 1wk1A2 PHE 125 HB2 0.26 -0.11 0.10 -0.04 3.15 3.36 1wk1A2 PHE 125 HB3 0.41 0.06 -0.03 -0.04 3.06 3.46 1wk1A2 PHE 125 HD2 0.22 0.02 -0.09 -0.04 7.28 7.39 1wk1A2 PHE 125 HE2 0.26 0.06 -0.06 -0.04 7.38 7.60 1wk1A2 PHE 125 HZ 0.31 -0.01 -0.05 -0.04 7.32 7.53 1wk1A2 ILE 126 H 0.42 0.21 0.15 -0.55 8.25 8.48 1wk1A2 ILE 126 HA -0.00 0.26 0.81 -0.75 4.18 4.50 1wk1A2 ILE 126 HB 0.19 -0.02 0.01 -0.04 1.89 2.03 1wk1A2 ILE 126 HG12 -0.12 0.10 -0.59 -0.04 1.49 0.84 1wk1A2 ILE 126 HG13 0.01 -0.06 -0.68 -0.04 1.21 0.43 1wk1A2 ILE 126 HG23 0.15 -0.01 -0.19 -0.04 0.93 0.84 1wk1A2 ILE 126 HD13 -0.33 0.01 -0.27 -0.04 0.88 0.26 1wk1A2 CYS 127 H 0.08 0.28 0.18 -0.55 8.50 8.49 1wk1A2 CYS 127 HA 0.13 0.30 0.87 -0.75 4.58 5.13 1wk1A2 CYS 127 HB2 0.11 0.12 0.00 -0.04 2.97 3.17 1wk1A2 CYS 127 HB3 0.19 0.09 -0.04 -0.04 2.97 3.17 1wk1A2 GLN 128 H -0.07 0.74 0.31 -0.55 8.47 8.90 1wk1A2 GLN 128 HA 0.06 0.08 0.96 -0.75 4.36 4.71 1wk1A2 GLN 128 HB2 -0.06 -0.09 -0.08 -0.04 2.15 1.88 1wk1A2 GLN 128 HB3 -0.57 0.10 -0.10 -0.04 2.02 1.41 1wk1A2 GLN 128 HG2 0.04 0.40 0.06 -0.04 2.40 2.86 1wk1A2 GLN 128 HG3 -0.01 -0.11 0.16 -0.04 2.39 2.39 1wk1A2 GLN 128 HE21 0.12 0.12 -0.01 -0.04 6.97 7.16 1wk1A2 GLN 128 HE22 0.09 -0.08 0.04 -0.04 7.69 7.70 1wk1A2 LYS 129 H -0.13 0.07 0.16 -0.55 8.42 7.96 1wk1A2 LYS 129 HA -0.14 0.26 0.86 -0.75 4.32 4.54 1wk1A2 LYS 129 HB2 -0.29 -0.07 0.09 -0.04 1.87 1.55 1wk1A2 LYS 129 HB3 -0.14 0.09 0.04 -0.04 1.79 1.73 1wk1A2 LYS 129 HG2 -1.87 0.02 -0.13 -0.04 1.46 -0.56 1wk1A2 LYS 129 HG3 -0.90 -0.03 -0.01 -0.04 1.46 0.47 1wk1A2 LYS 129 HD2 -0.32 -0.01 0.02 -0.04 1.69 1.33 1wk1A2 LYS 129 HD3 -0.18 0.00 0.07 -0.04 1.68 1.53 1wk1A2 LYS 129 HE2 -0.11 -0.10 0.21 -0.04 2.99 2.95 1wk1A2 LYS 129 HE3 -0.31 0.05 0.05 -0.04 2.99 2.74 1wk1A2 HIS 130 H 0.24 0.23 0.18 -0.55 8.41 8.51 1wk1A2 HIS 130 HA 0.08 0.15 0.93 -0.75 4.63 5.04 1wk1A2 HIS 130 HB2 -0.07 -0.03 0.11 -0.04 3.26 3.23 1wk1A2 HIS 130 HB3 -0.02 0.02 -0.04 -0.04 3.20 3.11 1wk1A2 HIS 130 HD2 -0.05 -0.06 -0.00 -0.04 6.97 6.81 1wk1A2 HIS 130 HE1 0.03 -0.07 0.01 -0.04 7.75 7.67 1wk1A2 ARG 131 H -0.06 0.10 0.13 -0.55 8.46 8.08 1wk1A2 ARG 131 HA -0.04 -0.03 0.36 -0.75 4.34 3.88 1wk1A2 ARG 131 HB2 -0.18 -0.02 0.03 -0.04 1.90 1.69 1wk1A2 ARG 131 HB3 -0.10 0.01 0.13 -0.04 1.80 1.80 1wk1A2 ARG 131 HG2 -0.27 -0.03 0.06 -0.04 1.67 1.38 1wk1A2 ARG 131 HG3 -0.20 0.06 -0.18 -0.04 1.67 1.31 1wk1A2 ARG 131 HD2 -0.07 0.02 -0.01 -0.04 3.22 3.12 1wk1A2 ARG 131 HD3 -0.09 -0.00 -0.01 -0.04 3.22 3.08 1wk1A2 TYR 132 H -0.32 -0.07 0.21 -0.55 8.29 7.57 1wk1A2 TYR 132 HA -0.19 0.27 0.92 -0.75 4.56 4.80 1wk1A2 TYR 132 HB2 -0.05 -0.02 0.01 -0.04 3.06 2.96 1wk1A2 TYR 132 HB3 -0.06 0.14 0.00 -0.04 2.98 3.03 1wk1A2 TYR 132 HD2 -0.06 0.03 0.01 -0.04 7.15 7.08 1wk1A2 TYR 132 HE2 -0.04 0.04 0.00 -0.04 6.85 6.81 1wk1A2 ASP 133 H -1.16 -0.03 0.18 -0.55 8.40 6.83 1wk1A2 ASP 133 HA -0.41 0.04 0.36 -0.75 4.63 3.87 1wk1A2 ASP 133 HB2 -0.18 0.05 -0.25 -0.04 2.71 2.28 1wk1A2 ASP 133 HB3 -0.15 0.04 0.19 -0.04 2.70 2.74 1wk1A2 SER 134 H 0.04 -0.04 -0.25 -0.55 8.46 7.66 1wk1A2 SER 134 HA -0.02 0.19 0.76 -0.75 4.49 4.67 1wk1A2 SER 134 HB2 -0.04 -0.05 0.10 -0.04 3.95 3.92 1wk1A2 SER 134 HB3 0.08 0.04 -0.06 -0.04 3.93 3.95 1wk1A2 ASP 135 H -0.04 0.09 0.14 -0.55 8.40 8.05 1wk1A2 ASP 135 HA 0.04 0.16 0.70 -0.75 4.63 4.77 1wk1A2 ASP 135 HB2 0.05 0.02 0.09 -0.04 2.71 2.83 1wk1A2 ASP 135 HB3 0.16 -0.07 0.17 -0.04 2.70 2.92 1wk1A2 HIS 136 H -0.19 0.05 0.12 -0.55 8.41 7.85 1wk1A2 HIS 136 HA 0.03 0.23 0.87 -0.75 4.63 5.00 1wk1A2 HIS 136 HB2 0.02 -0.01 0.13 -0.04 3.26 3.36 1wk1A2 HIS 136 HB3 0.02 -0.00 -0.06 -0.04 3.20 3.11 1wk1A2 HIS 136 HD2 0.02 0.37 -0.10 -0.04 6.97 7.21 1wk1A2 HIS 136 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 1wk1A2 LYS 137 H 0.14 0.10 0.12 -0.55 8.42 8.22 1wk1A2 LYS 137 HA -0.01 0.09 0.50 -0.75 4.32 4.15 1wk1A2 LYS 137 HB2 0.04 -0.05 0.09 -0.04 1.87 1.91 1wk1A2 LYS 137 HB3 0.07 -0.01 0.10 -0.04 1.79 1.91 1wk1A2 LYS 137 HG2 0.02 0.23 -0.13 -0.04 1.46 1.54 1wk1A2 LYS 137 HG3 0.01 -0.06 0.02 -0.04 1.46 1.39 1wk1A2 LYS 137 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.60 1wk1A2 LYS 137 HD3 0.03 -0.08 -0.01 -0.04 1.68 1.58 1wk1A2 LYS 137 HE2 0.03 0.33 -0.12 -0.04 2.99 3.19 1wk1A2 LYS 137 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.88 1wk1A2 PRO 138 HA -0.01 0.08 0.38 -0.51 4.44 4.38 1wk1A2 PRO 138 HB2 0.01 -0.13 0.13 -0.04 2.28 2.24 1wk1A2 PRO 138 HB3 -0.02 0.06 0.14 -0.04 2.02 2.16 1wk1A2 PRO 138 HG2 0.00 0.04 -0.04 -0.04 2.03 2.00 1wk1A2 PRO 138 HG3 -0.01 0.07 0.07 -0.04 2.03 2.13 1wk1A2 PRO 138 HD2 -0.01 0.08 0.18 -0.04 3.68 3.89 1wk1A2 PRO 138 HD3 -0.03 0.18 0.21 -0.04 3.65 3.97 1wk1A2 ASN 139 H 0.03 0.09 0.15 -0.55 8.53 8.25 1wk1A2 ASN 139 HA 0.04 0.15 0.44 -0.75 4.76 4.63 1wk1A2 ASN 139 HB2 0.02 -0.05 0.15 -0.04 2.88 2.96 1wk1A2 ASN 139 HB3 0.03 0.03 0.08 -0.04 2.79 2.89 1wk1A2 ASN 139 HD21 0.04 0.04 0.02 -0.04 7.03 7.09 1wk1A2 ASN 139 HD22 0.05 0.01 0.02 -0.04 7.74 7.78 1wk1A2 THR 140 H 0.02 0.02 -0.01 -0.55 8.28 7.76 1wk1A2 THR 140 HA 0.02 0.04 0.29 -0.75 4.39 3.98 1wk1A2 THR 140 HB 0.02 -0.06 -0.07 -0.04 4.32 4.17 1wk1A2 THR 140 HG23 0.02 0.03 -0.39 -0.04 1.22 0.84 1wk1A2 ILE 141 H 0.02 -0.11 -0.49 -0.55 8.25 7.12 1wk1A2 ILE 141 HA 0.01 0.16 0.71 -0.75 4.18 4.31 1wk1A2 ILE 141 HB 0.01 -0.05 0.04 -0.04 1.89 1.85 1wk1A2 ILE 141 HG12 0.02 -0.11 -0.04 -0.04 1.49 1.32 1wk1A2 ILE 141 HG13 0.01 0.03 -0.15 -0.04 1.21 1.06 1wk1A2 ILE 141 HG23 0.02 0.00 -0.04 -0.04 0.93 0.87 1wk1A2 ILE 141 HD13 0.01 0.02 -0.05 -0.04 0.88 0.82 1wk1A2 GLY 142 H 0.01 0.08 0.01 -0.55 8.43 7.98 1wk1A2 GLY 142 HA2 0.01 0.21 0.86 -0.51 4.01 4.58 1wk1A2 GLY 142 HA3 0.01 -0.00 0.35 -0.51 4.01 3.86 1wk1A2 ASP 143 H 0.01 0.27 0.15 -0.55 8.40 8.29 1wk1A2 ASP 143 HA 0.01 0.07 0.64 -0.75 4.63 4.59 1wk1A2 ASP 143 HB2 0.01 -0.04 0.12 -0.04 2.71 2.76 1wk1A2 ASP 143 HB3 0.01 0.03 -0.27 -0.04 2.70 2.43 1wk1A2 ALA 144 H 0.01 0.08 0.13 -0.55 8.40 8.07 1wk1A2 ALA 144 HA 0.01 0.04 0.38 -0.75 4.34 4.01 1wk1A2 ALA 144 HB3 0.00 0.00 0.08 -0.04 1.41 1.46 1wk1A2 SER 145 H 0.00 0.17 0.17 -0.55 8.46 8.27 1wk1A2 SER 145 HA 0.00 0.03 0.56 -0.75 4.49 4.33 1wk1A2 SER 145 HB2 0.01 0.13 -0.32 -0.04 3.95 3.72 1wk1A2 SER 145 HB3 0.00 0.01 -0.04 -0.04 3.93 3.86 1wk1A2 GLY 146 H 0.00 0.21 0.17 -0.55 8.43 8.26 1wk1A2 GLY 146 HA2 0.00 0.19 0.88 -0.51 4.01 4.57 1wk1A2 GLY 146 HA3 0.00 -0.01 0.31 -0.51 4.01 3.80 1wk1A2 PRO 147 HA 0.00 0.12 0.42 -0.51 4.44 4.47 1wk1A2 PRO 147 HB2 0.00 -0.03 -0.01 -0.04 2.28 2.19 1wk1A2 PRO 147 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 1wk1A2 PRO 147 HG2 0.00 -0.01 0.01 -0.04 2.03 1.99 1wk1A2 PRO 147 HG3 0.00 0.04 0.06 -0.04 2.03 2.10 1wk1A2 PRO 147 HD2 0.00 0.07 0.24 -0.04 3.68 3.94 1wk1A2 PRO 147 HD3 0.00 0.19 0.18 -0.04 3.65 3.99 1wk1A2 SER 148 H 0.00 0.18 0.09 -0.55 8.46 8.18 1wk1A2 SER 148 HA 0.00 0.12 0.77 -0.75 4.49 4.63 1wk1A2 SER 148 HB2 0.00 0.05 -0.02 -0.04 3.95 3.94 1wk1A2 SER 148 HB3 0.00 0.11 -0.15 -0.04 3.93 3.85 1wk1A2 SER 149 H 0.00 0.17 0.08 -0.55 8.46 8.16 1wk1A2 SER 149 HA 0.00 0.06 0.60 -0.75 4.49 4.40 1wk1A2 SER 149 HB2 0.00 -0.00 0.04 -0.04 3.95 3.95 1wk1A2 SER 149 HB3 0.00 0.00 0.07 -0.04 3.93 3.96 1wk1A2 GLY 150 H 0.00 0.11 0.10 -0.55 8.43 8.10 1wk1A2 GLY 150 HA2 0.00 0.04 0.20 -0.51 4.01 3.75 1wk1A2 GLY 150 HA3 0.00 0.06 0.16 -0.51 4.01 3.72