============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 27 0.840 32.972 17.011 -12.262 -99.200 -91.000 PHE 29 1.000 33.428 11.906 -7.575 -99.200 -91.000 TYR 32 0.840 38.185 19.279 -12.352 -99.200 -91.000 TRP 33 1.040 41.830 19.038 -3.869 -99.200 -91.000 TRP6 33 1.020 42.048 17.902 -1.801 -99.200 -91.000 HIS 35 0.900 37.303 22.815 -1.817 -99.200 -91.000 TRP 36 1.040 31.305 17.780 1.276 -99.200 -91.000 TRP6 36 1.020 28.998 17.418 0.841 -99.200 -91.000 TRP 47 1.040 36.906 24.421 2.844 -99.200 -91.000 TRP6 47 1.020 38.504 23.159 4.046 -99.200 -91.000 TYR 52 0.840 42.808 14.541 -5.779 -99.200 -91.000 TYR 60 0.840 37.746 15.492 7.748 -99.200 -91.000 PHE 64 1.000 32.210 22.855 10.887 -99.200 -91.000 TYR 80 0.840 27.958 9.085 -0.183 -99.200 -91.000 TYR 94 0.840 25.281 21.545 7.003 -99.200 -91.000 TYR 95 0.840 24.854 26.091 -0.415 -99.200 -91.000 TYR 103 0.840 37.772 28.878 -12.218 -99.200 -91.000 PHE 104 1.000 40.894 27.050 -3.044 -99.200 -91.000 PHE 105 1.000 34.984 27.033 -2.468 -99.200 -91.000 TYR 107 0.840 30.471 24.060 -13.357 -99.200 -91.000 TRP 108 1.040 29.332 27.218 -5.490 -99.200 -91.000 TRP6 108 1.020 29.665 27.458 -3.155 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wt5B1 GLN 1 HA 0.00 -0.10 0.23 -0.75 4.36 3.74 1wt5B1 GLN 1 HB2 0.01 -0.01 -0.05 -0.04 2.15 2.06 1wt5B1 GLN 1 HB3 0.02 0.02 -0.00 -0.04 2.02 2.02 1wt5B1 GLN 1 HG2 0.02 -0.02 0.04 -0.04 2.40 2.39 1wt5B1 GLN 1 HG3 0.02 -0.01 0.01 -0.04 2.39 2.37 1wt5B1 GLN 1 HE21 0.03 -0.01 0.02 -0.04 6.97 6.97 1wt5B1 GLN 1 HE22 0.03 0.00 0.01 -0.04 7.69 7.69 1wt5B1 VAL 2 H -0.16 0.02 0.10 -0.55 8.24 7.65 1wt5B1 VAL 2 HA -0.05 0.21 0.62 -0.75 4.13 4.16 1wt5B1 VAL 2 HB -1.27 -0.06 0.07 -0.04 2.12 0.82 1wt5B1 VAL 2 HG13 -0.57 -0.02 -0.20 -0.04 0.97 0.13 1wt5B1 VAL 2 HG23 -0.20 -0.01 -0.11 -0.04 0.95 0.59 1wt5B1 GLN 3 H 0.03 0.61 0.32 -0.55 8.47 8.88 1wt5B1 GLN 3 HA 0.03 0.04 0.45 -0.75 4.36 4.13 1wt5B1 GLN 3 HB2 0.05 -0.03 -0.03 -0.04 2.15 2.10 1wt5B1 GLN 3 HB3 0.03 0.18 -0.21 -0.04 2.02 1.97 1wt5B1 GLN 3 HG2 0.01 0.11 -0.16 -0.04 2.40 2.32 1wt5B1 GLN 3 HG3 0.03 -0.08 -0.11 -0.04 2.39 2.18 1wt5B1 GLN 3 HE21 0.01 -0.03 -0.06 -0.04 6.97 6.86 1wt5B1 GLN 3 HE22 0.01 -0.05 -0.06 -0.04 7.69 7.55 1wt5B1 LEU 4 H 0.09 0.30 0.07 -0.55 8.37 8.28 1wt5B1 LEU 4 HA 0.07 0.33 0.89 -0.75 4.35 4.88 1wt5B1 LEU 4 HB2 0.07 -0.01 -0.11 -0.04 1.64 1.55 1wt5B1 LEU 4 HB3 0.02 -0.03 -0.14 -0.04 1.64 1.45 1wt5B1 LEU 4 HG 0.09 -0.02 -0.35 -0.04 1.64 1.32 1wt5B1 LEU 4 HD13 -0.04 -0.02 -0.28 -0.04 0.93 0.55 1wt5B1 LEU 4 HD23 0.17 0.03 -0.22 -0.04 0.89 0.84 1wt5B1 VAL 5 H 0.03 0.65 0.25 -0.55 8.24 8.62 1wt5B1 VAL 5 HA 0.06 0.07 1.07 -0.75 4.13 4.57 1wt5B1 VAL 5 HB 0.04 0.07 0.07 -0.04 2.12 2.25 1wt5B1 VAL 5 HG13 0.04 -0.00 -0.12 -0.04 0.97 0.84 1wt5B1 VAL 5 HG23 0.02 0.02 0.14 -0.04 0.95 1.09 1wt5B1 GLN 6 H 0.07 0.05 0.20 -0.55 8.47 8.25 1wt5B1 GLN 6 HA 0.10 0.31 0.95 -0.75 4.36 4.96 1wt5B1 GLN 6 HB2 0.09 0.07 -0.01 -0.04 2.15 2.26 1wt5B1 GLN 6 HB3 0.15 0.06 0.15 -0.04 2.02 2.34 1wt5B1 GLN 6 HG2 0.06 0.05 -0.00 -0.04 2.40 2.47 1wt5B1 GLN 6 HG3 0.08 -0.14 0.01 -0.04 2.39 2.30 1wt5B1 GLN 6 HE21 0.18 0.55 0.21 -0.04 6.97 7.87 1wt5B1 GLN 6 HE22 0.22 0.10 -0.04 -0.04 7.69 7.93 1wt5B1 SER 7 H 0.12 0.21 0.29 -0.55 8.46 8.54 1wt5B1 SER 7 HA 0.06 0.07 0.53 -0.75 4.49 4.39 1wt5B1 SER 7 HB2 0.05 0.07 0.16 -0.04 3.95 4.19 1wt5B1 SER 7 HB3 0.08 -0.02 0.18 -0.04 3.93 4.14 1wt5B1 GLY 8 H 0.03 0.04 0.16 -0.55 8.43 8.12 1wt5B1 GLY 8 HA2 0.03 0.08 0.42 -0.51 4.01 4.03 1wt5B1 GLY 8 HA3 0.02 0.02 0.38 -0.51 4.01 3.92 1wt5B1 ALA 9 H 0.02 0.04 0.20 -0.55 8.40 8.11 1wt5B1 ALA 9 HA 0.02 0.19 0.55 -0.75 4.34 4.35 1wt5B1 ALA 9 HB3 0.01 -0.02 0.11 -0.04 1.41 1.47 1wt5B1 GLU 10 H 0.00 0.75 0.45 -0.55 8.60 9.26 1wt5B1 GLU 10 HA -0.01 0.15 1.00 -0.75 4.29 4.68 1wt5B1 GLU 10 HB2 -0.04 -0.07 0.06 -0.04 2.09 2.00 1wt5B1 GLU 10 HB3 -0.03 -0.00 -0.01 -0.04 1.99 1.91 1wt5B1 GLU 10 HG2 -0.01 0.23 -0.43 -0.04 2.34 2.09 1wt5B1 GLU 10 HG3 -0.04 -0.04 -0.08 -0.04 2.34 2.14 1wt5B1 VAL 11 H -0.01 0.22 0.16 -0.55 8.24 8.06 1wt5B1 VAL 11 HA -0.00 0.24 0.87 -0.75 4.13 4.48 1wt5B1 VAL 11 HB -0.00 -0.03 0.10 -0.04 2.12 2.15 1wt5B1 VAL 11 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.86 1wt5B1 VAL 11 HG23 0.00 0.00 -0.12 -0.04 0.95 0.79 1wt5B1 LYS 12 H -0.01 1.04 0.08 -0.55 8.42 8.98 1wt5B1 LYS 12 HA -0.02 0.13 0.94 -0.75 4.32 4.62 1wt5B1 LYS 12 HB2 -0.03 -0.05 -0.16 -0.04 1.87 1.60 1wt5B1 LYS 12 HB3 -0.03 0.05 -0.18 -0.04 1.79 1.58 1wt5B1 LYS 12 HG2 -0.04 -0.09 -0.71 -0.04 1.46 0.58 1wt5B1 LYS 12 HG3 -0.06 -0.03 -0.30 -0.04 1.46 1.02 1wt5B1 LYS 12 HD2 -0.04 0.02 -0.10 -0.04 1.69 1.53 1wt5B1 LYS 12 HD3 -0.03 0.05 0.09 -0.04 1.68 1.75 1wt5B1 LYS 12 HE2 -0.04 -0.02 -0.04 -0.04 2.99 2.85 1wt5B1 LYS 12 HE3 -0.06 -0.08 -0.01 -0.04 2.99 2.80 1wt5B1 LYS 13 H -0.01 0.11 0.10 -0.55 8.42 8.06 1wt5B1 LYS 13 HA -0.00 0.10 0.49 -0.75 4.32 4.15 1wt5B1 LYS 13 HB2 -0.01 0.11 -0.03 -0.04 1.87 1.90 1wt5B1 LYS 13 HB3 -0.01 0.01 0.10 -0.04 1.79 1.86 1wt5B1 LYS 13 HG2 -0.01 0.03 0.03 -0.04 1.46 1.47 1wt5B1 LYS 13 HG3 -0.01 -0.00 0.03 -0.04 1.46 1.44 1wt5B1 LYS 13 HD2 -0.02 -0.12 0.17 -0.04 1.69 1.68 1wt5B1 LYS 13 HD3 -0.02 0.03 0.04 -0.04 1.68 1.70 1wt5B1 LYS 13 HE2 -0.01 0.03 0.06 -0.04 2.99 3.02 1wt5B1 LYS 13 HE3 -0.02 0.01 0.16 -0.04 2.99 3.10 1wt5B1 PRO 14 HA -0.00 0.09 0.31 -0.51 4.44 4.32 1wt5B1 PRO 14 HB2 0.00 0.02 0.04 -0.04 2.28 2.29 1wt5B1 PRO 14 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 1wt5B1 PRO 14 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 1wt5B1 PRO 14 HG3 0.01 0.02 0.03 -0.04 2.03 2.04 1wt5B1 PRO 14 HD2 -0.00 0.09 0.19 -0.04 3.68 3.92 1wt5B1 PRO 14 HD3 -0.00 0.13 0.22 -0.04 3.65 3.96 1wt5B1 GLY 15 H -0.00 0.59 0.16 -0.55 8.43 8.63 1wt5B1 GLY 15 HA2 -0.01 -0.00 0.37 -0.51 4.01 3.86 1wt5B1 GLY 15 HA3 -0.01 0.11 0.57 -0.51 4.01 4.17 1wt5B1 ALA 16 H -0.02 0.43 -0.56 -0.55 8.40 7.70 1wt5B1 ALA 16 HA -0.03 0.10 0.55 -0.75 4.34 4.21 1wt5B1 ALA 16 HB3 -0.03 0.02 0.07 -0.04 1.41 1.43 1wt5B1 SER 17 H -0.04 0.22 0.21 -0.55 8.46 8.30 1wt5B1 SER 17 HA -0.07 0.28 0.96 -0.75 4.49 4.91 1wt5B1 SER 17 HB2 -0.08 0.12 -0.08 -0.04 3.95 3.88 1wt5B1 SER 17 HB3 -0.06 -0.11 -0.01 -0.04 3.93 3.72 1wt5B1 VAL 18 H -0.13 0.58 0.29 -0.55 8.24 8.43 1wt5B1 VAL 18 HA -0.09 0.16 0.89 -0.75 4.13 4.34 1wt5B1 VAL 18 HB -0.11 0.00 -0.18 -0.04 2.12 1.80 1wt5B1 VAL 18 HG13 -0.24 0.02 -0.03 -0.04 0.97 0.67 1wt5B1 VAL 18 HG23 -0.11 0.01 -0.13 -0.04 0.95 0.68 1wt5B1 LYS 19 H -0.09 0.23 0.10 -0.55 8.42 8.11 1wt5B1 LYS 19 HA -0.15 0.29 1.01 -0.75 4.32 4.71 1wt5B1 LYS 19 HB2 -0.11 -0.01 -0.11 -0.04 1.87 1.60 1wt5B1 LYS 19 HB3 -0.08 -0.02 0.09 -0.04 1.79 1.74 1wt5B1 LYS 19 HG2 -0.03 0.01 -0.34 -0.04 1.46 1.06 1wt5B1 LYS 19 HG3 -0.10 0.00 -0.22 -0.04 1.46 1.10 1wt5B1 LYS 19 HD2 -0.15 0.00 -0.12 -0.04 1.69 1.38 1wt5B1 LYS 19 HD3 -0.22 -0.01 -0.12 -0.04 1.68 1.28 1wt5B1 LYS 19 HE2 -0.76 -0.02 -0.18 -0.04 2.99 1.99 1wt5B1 LYS 19 HE3 -0.18 0.00 -0.20 -0.04 2.99 2.57 1wt5B1 VAL 20 H -0.21 0.67 0.26 -0.55 8.24 8.41 1wt5B1 VAL 20 HA 0.03 0.12 0.82 -0.75 4.13 4.35 1wt5B1 VAL 20 HB -0.24 -0.03 0.09 -0.04 2.12 1.90 1wt5B1 VAL 20 HG13 0.27 0.03 -0.06 -0.04 0.97 1.17 1wt5B1 VAL 20 HG23 -0.16 0.03 -0.10 -0.04 0.95 0.68 1wt5B1 SER 21 H 0.16 0.10 0.25 -0.55 8.46 8.43 1wt5B1 SER 21 HA 0.18 0.33 1.00 -0.75 4.49 5.26 1wt5B1 SER 21 HB2 0.09 0.03 0.00 -0.04 3.95 4.03 1wt5B1 SER 21 HB3 0.37 0.02 -0.03 -0.04 3.93 4.25 1wt5B1 CYS 22 H -0.02 0.49 0.22 -0.55 8.50 8.64 1wt5B1 CYS 22 HA 0.06 0.16 0.72 -0.75 4.58 4.77 1wt5B1 CYS 22 HB2 0.01 0.01 -0.21 -0.04 2.97 2.74 1wt5B1 CYS 22 HB3 0.08 -0.01 0.12 -0.04 2.97 3.12 1wt5B1 LYS 23 H 0.01 0.64 0.24 -0.55 8.42 8.75 1wt5B1 LYS 23 HA -0.12 0.26 1.09 -0.75 4.32 4.79 1wt5B1 LYS 23 HB2 -0.05 -0.07 0.09 -0.04 1.87 1.80 1wt5B1 LYS 23 HB3 -0.02 -0.03 0.24 -0.04 1.79 1.94 1wt5B1 LYS 23 HG2 -0.08 0.05 -0.19 -0.04 1.46 1.19 1wt5B1 LYS 23 HG3 -0.12 0.22 0.07 -0.04 1.46 1.59 1wt5B1 LYS 23 HD2 -0.03 -0.06 0.01 -0.04 1.69 1.57 1wt5B1 LYS 23 HD3 -0.03 -0.06 -0.01 -0.04 1.68 1.54 1wt5B1 LYS 23 HE2 -0.04 -0.07 -0.00 -0.04 2.99 2.84 1wt5B1 LYS 23 HE3 -0.06 -0.00 -0.03 -0.04 2.99 2.86 1wt5B1 ALA 24 H -0.12 0.59 0.39 -0.55 8.40 8.72 1wt5B1 ALA 24 HA 0.10 0.12 0.82 -0.75 4.34 4.63 1wt5B1 ALA 24 HB3 0.22 -0.03 0.04 -0.04 1.41 1.60 1wt5B1 SER 25 H 0.08 0.70 0.45 -0.55 8.46 9.14 1wt5B1 SER 25 HA -0.07 0.14 0.98 -0.75 4.49 4.78 1wt5B1 SER 25 HB2 -0.02 0.02 -0.13 -0.04 3.95 3.77 1wt5B1 SER 25 HB3 0.01 0.06 0.09 -0.04 3.93 4.04 1wt5B1 GLY 26 H -0.02 0.14 0.17 -0.55 8.43 8.17 1wt5B1 GLY 26 HA2 0.02 0.03 0.29 -0.51 4.01 3.85 1wt5B1 GLY 26 HA3 0.03 0.32 0.34 -0.51 4.01 4.19 1wt5B1 TYR 27 H -0.05 0.19 -0.28 -0.55 8.29 7.60 1wt5B1 TYR 27 HA 0.03 0.14 0.43 -0.75 4.56 4.40 1wt5B1 TYR 27 HB2 0.11 -0.06 0.08 -0.04 3.06 3.14 1wt5B1 TYR 27 HB3 -0.03 0.12 -0.32 -0.04 2.98 2.71 1wt5B1 TYR 27 HD2 0.12 0.07 -0.26 -0.04 7.15 7.04 1wt5B1 TYR 27 HE2 0.16 0.03 -0.18 -0.04 6.85 6.82 1wt5B1 THR 28 H 0.30 0.19 0.06 -0.55 8.28 8.28 1wt5B1 THR 28 HA -0.08 0.13 0.67 -0.75 4.39 4.36 1wt5B1 THR 28 HB 0.03 0.01 0.18 -0.04 4.32 4.50 1wt5B1 THR 28 HG23 -0.05 -0.03 -0.08 -0.04 1.22 1.01 1wt5B1 PHE 29 H -0.13 0.29 0.18 -0.55 8.34 8.13 1wt5B1 PHE 29 HA -0.39 0.08 0.26 -0.75 4.62 3.81 1wt5B1 PHE 29 HB2 -0.29 0.14 0.17 -0.04 3.15 3.12 1wt5B1 PHE 29 HB3 -0.18 -0.04 0.15 -0.04 3.06 2.95 1wt5B1 PHE 29 HD2 -0.14 0.01 -0.05 -0.04 7.28 7.06 1wt5B1 PHE 29 HE2 -0.06 -0.00 -0.17 -0.04 7.38 7.11 1wt5B1 PHE 29 HZ -0.05 0.01 -0.35 -0.04 7.32 6.89 1wt5B1 THR 30 H -0.04 0.09 -0.13 -0.55 8.28 7.64 1wt5B1 THR 30 HA -0.48 0.12 0.46 -0.75 4.39 3.73 1wt5B1 THR 30 HB -0.21 0.00 -0.00 -0.04 4.32 4.07 1wt5B1 THR 30 HG23 -0.08 -0.02 -0.20 -0.04 1.22 0.89 1wt5B1 SER 31 H -0.21 0.39 -0.34 -0.55 8.46 7.75 1wt5B1 SER 31 HA -0.30 0.10 0.56 -0.75 4.49 4.09 1wt5B1 SER 31 HB2 -0.58 -0.02 0.10 -0.04 3.95 3.42 1wt5B1 SER 31 HB3 -0.28 -0.08 0.05 -0.04 3.93 3.59 1wt5B1 TYR 32 H -0.19 0.31 -0.19 -0.55 8.29 7.67 1wt5B1 TYR 32 HA -0.01 0.16 1.02 -0.75 4.56 4.97 1wt5B1 TYR 32 HB2 0.00 -0.01 0.01 -0.04 3.06 3.03 1wt5B1 TYR 32 HB3 0.03 0.02 0.19 -0.04 2.98 3.17 1wt5B1 TYR 32 HD2 0.11 -0.01 -0.07 -0.04 7.15 7.14 1wt5B1 TYR 32 HE2 0.06 -0.06 -0.08 -0.04 6.85 6.73 1wt5B1 TRP 33 H 0.38 0.08 0.21 -0.55 7.97 8.10 1wt5B1 TRP 33 HA -0.03 0.14 0.59 -0.75 4.62 4.56 1wt5B1 TRP 33 HB2 -0.06 -0.05 0.15 -0.04 3.23 3.22 1wt5B1 TRP 33 HB3 -0.30 0.02 -0.08 -0.04 3.23 2.84 1wt5B1 TRP 33 HD1 0.05 0.01 0.04 -0.04 7.22 7.28 1wt5B1 TRP 33 HE1 -0.08 0.02 -0.04 -0.04 10.20 10.06 1wt5B1 TRP 33 HE3 0.02 0.03 -0.27 -0.04 7.59 7.32 1wt5B1 TRP 33 HZ2 -0.11 0.01 -0.08 -0.04 7.44 7.22 1wt5B1 TRP 33 HZ3 0.09 0.07 -0.44 -0.04 7.13 6.82 1wt5B1 TRP 33 HH2 0.03 0.00 -0.23 -0.04 7.19 6.95 1wt5B1 MET 34 H 0.13 0.51 0.38 -0.55 8.47 8.94 1wt5B1 MET 34 HA -0.00 0.16 0.95 -0.75 4.52 4.88 1wt5B1 MET 34 HB2 -0.08 0.05 0.01 -0.04 2.15 2.09 1wt5B1 MET 34 HB3 0.03 -0.04 0.19 -0.04 2.03 2.17 1wt5B1 MET 34 HG2 -0.07 -0.05 -0.05 -0.04 2.63 2.41 1wt5B1 MET 34 HG3 -0.40 0.11 -0.13 -0.04 2.56 2.11 1wt5B1 MET 34 HE3 0.14 0.00 -0.11 -0.04 2.10 2.09 1wt5B1 HIS 35 H 0.10 0.95 0.38 -0.55 8.41 9.29 1wt5B1 HIS 35 HA 0.22 0.18 1.14 -0.75 4.63 5.43 1wt5B1 HIS 35 HB2 0.14 0.03 0.03 -0.04 3.26 3.42 1wt5B1 HIS 35 HB3 0.38 -0.04 0.09 -0.04 3.20 3.58 1wt5B1 HIS 35 HD2 0.27 0.18 -0.11 -0.04 6.97 7.26 1wt5B1 HIS 35 HE1 -0.08 -0.02 -0.09 -0.04 7.75 7.51 1wt5B1 TRP 36 H 0.09 0.54 0.36 -0.55 7.97 8.41 1wt5B1 TRP 36 HA 0.01 0.33 0.97 -0.75 4.62 5.18 1wt5B1 TRP 36 HB2 -0.12 -0.05 0.07 -0.04 3.23 3.09 1wt5B1 TRP 36 HB3 -0.03 0.01 -0.04 -0.04 3.23 3.13 1wt5B1 TRP 36 HD1 0.03 -0.00 -0.32 -0.04 7.22 6.89 1wt5B1 TRP 36 HE1 0.06 -0.01 -0.24 -0.04 10.20 9.96 1wt5B1 TRP 36 HE3 0.08 0.05 -0.29 -0.04 7.59 7.40 1wt5B1 TRP 36 HZ2 0.01 0.02 -0.53 -0.04 7.44 6.89 1wt5B1 TRP 36 HZ3 0.06 -0.00 -0.27 -0.04 7.13 6.88 1wt5B1 TRP 36 HH2 0.03 0.01 -0.52 -0.04 7.19 6.66 1wt5B1 VAL 37 H 0.16 0.80 0.33 -0.55 8.24 8.98 1wt5B1 VAL 37 HA 0.09 0.14 1.02 -0.75 4.13 4.63 1wt5B1 VAL 37 HB 0.19 0.02 -0.03 -0.04 2.12 2.25 1wt5B1 VAL 37 HG13 0.19 0.01 -0.24 -0.04 0.97 0.89 1wt5B1 VAL 37 HG23 -0.25 -0.02 -0.25 -0.04 0.95 0.39 1wt5B1 ARG 38 H 0.07 0.53 0.32 -0.55 8.46 8.82 1wt5B1 ARG 38 HA -0.04 0.26 1.24 -0.75 4.34 5.05 1wt5B1 ARG 38 HB2 -0.98 0.07 -0.09 -0.04 1.90 0.85 1wt5B1 ARG 38 HB3 -0.35 -0.07 -0.14 -0.04 1.80 1.21 1wt5B1 ARG 38 HG2 -0.05 0.01 0.04 -0.04 1.67 1.62 1wt5B1 ARG 38 HG3 -0.13 -0.01 -0.30 -0.04 1.67 1.19 1wt5B1 ARG 38 HD2 -0.45 0.07 -0.16 -0.04 3.22 2.64 1wt5B1 ARG 38 HD3 -0.27 -0.04 -0.11 -0.04 3.22 2.75 1wt5B1 GLN 39 H -0.08 0.79 0.27 -0.55 8.47 8.90 1wt5B1 GLN 39 HA 0.04 0.45 0.99 -0.75 4.36 5.10 1wt5B1 GLN 39 HB2 0.21 -0.04 -0.05 -0.04 2.15 2.23 1wt5B1 GLN 39 HB3 0.17 -0.04 0.23 -0.04 2.02 2.35 1wt5B1 GLN 39 HG2 0.04 -0.02 -0.26 -0.04 2.40 2.12 1wt5B1 GLN 39 HG3 0.04 0.02 -0.14 -0.04 2.39 2.27 1wt5B1 GLN 39 HE21 0.03 -0.00 -0.04 -0.04 6.97 6.91 1wt5B1 GLN 39 HE22 0.02 0.01 -0.08 -0.04 7.69 7.59 1wt5B1 ALA 40 H 0.00 0.39 -0.01 -0.55 8.40 8.23 1wt5B1 ALA 40 HA -0.01 0.23 0.90 -0.75 4.34 4.70 1wt5B1 ALA 40 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 1wt5B1 PRO 41 HA 0.01 0.02 0.27 -0.51 4.44 4.23 1wt5B1 PRO 41 HB2 0.01 0.01 0.01 -0.04 2.28 2.27 1wt5B1 PRO 41 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 1wt5B1 PRO 41 HG2 0.01 0.03 0.06 -0.04 2.03 2.08 1wt5B1 PRO 41 HG3 0.01 0.02 0.05 -0.04 2.03 2.08 1wt5B1 PRO 41 HD2 0.01 0.20 0.22 -0.04 3.68 4.07 1wt5B1 PRO 41 HD3 0.00 0.27 0.22 -0.04 3.65 4.10 1wt5B1 GLY 42 H 0.02 0.04 -0.67 -0.55 8.43 7.27 1wt5B1 GLY 42 HA2 0.02 0.03 0.47 -0.51 4.01 4.02 1wt5B1 GLY 42 HA3 0.02 -0.02 0.29 -0.51 4.01 3.79 1wt5B1 GLN 43 H 0.03 0.27 -0.01 -0.55 8.47 8.23 1wt5B1 GLN 43 HA 0.03 0.18 0.97 -0.75 4.36 4.78 1wt5B1 GLN 43 HB2 0.04 -0.07 -0.07 -0.04 2.15 2.01 1wt5B1 GLN 43 HB3 0.05 0.00 0.15 -0.04 2.02 2.18 1wt5B1 GLN 43 HG2 0.02 0.07 0.03 -0.04 2.40 2.48 1wt5B1 GLN 43 HG3 0.03 -0.05 -0.01 -0.04 2.39 2.32 1wt5B1 GLN 43 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.94 1wt5B1 GLN 43 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.65 1wt5B1 GLY 44 H 0.02 0.19 -0.17 -0.55 8.43 7.92 1wt5B1 GLY 44 HA2 0.02 0.01 0.22 -0.51 4.01 3.74 1wt5B1 GLY 44 HA3 0.02 -0.06 0.33 -0.51 4.01 3.79 1wt5B1 LEU 45 H 0.05 0.09 0.19 -0.55 8.37 8.15 1wt5B1 LEU 45 HA 0.08 0.33 0.97 -0.75 4.35 4.98 1wt5B1 LEU 45 HB2 0.07 -0.05 0.09 -0.04 1.64 1.71 1wt5B1 LEU 45 HB3 0.12 -0.04 -0.08 -0.04 1.64 1.60 1wt5B1 LEU 45 HG 0.01 0.02 -0.13 -0.04 1.64 1.49 1wt5B1 LEU 45 HD13 -0.03 0.03 -0.27 -0.04 0.93 0.62 1wt5B1 LEU 45 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 1wt5B1 GLU 46 H 0.13 0.41 0.27 -0.55 8.60 8.86 1wt5B1 GLU 46 HA 0.21 0.07 0.78 -0.75 4.29 4.60 1wt5B1 GLU 46 HB2 0.26 -0.01 0.04 -0.04 2.09 2.34 1wt5B1 GLU 46 HB3 0.16 0.14 -0.08 -0.04 1.99 2.17 1wt5B1 GLU 46 HG2 0.14 0.14 0.04 -0.04 2.34 2.61 1wt5B1 GLU 46 HG3 0.27 -0.09 -0.03 -0.04 2.34 2.45 1wt5B1 TRP 47 H 0.42 0.14 0.13 -0.55 7.97 8.11 1wt5B1 TRP 47 HA 0.15 0.06 0.62 -0.75 4.62 4.70 1wt5B1 TRP 47 HB2 0.16 0.01 0.11 -0.04 3.23 3.46 1wt5B1 TRP 47 HB3 0.16 -0.02 0.11 -0.04 3.23 3.44 1wt5B1 TRP 47 HD1 0.25 -0.00 -0.04 -0.04 7.22 7.38 1wt5B1 TRP 47 HE1 0.88 0.00 -0.09 -0.04 10.20 10.95 1wt5B1 TRP 47 HE3 0.17 -0.04 -0.25 -0.04 7.59 7.43 1wt5B1 TRP 47 HZ2 0.15 -0.00 -0.23 -0.04 7.44 7.32 1wt5B1 TRP 47 HZ3 0.13 -0.01 -0.40 -0.04 7.13 6.81 1wt5B1 TRP 47 HH2 0.06 -0.01 -0.20 -0.04 7.19 7.00 1wt5B1 MET 48 H -0.28 0.70 0.55 -0.55 8.47 8.90 1wt5B1 MET 48 HA 0.22 0.09 0.83 -0.75 4.52 4.91 1wt5B1 MET 48 HB2 -0.14 0.09 0.09 -0.04 2.15 2.15 1wt5B1 MET 48 HB3 -0.32 -0.04 -0.02 -0.04 2.03 1.61 1wt5B1 MET 48 HG2 -0.72 0.00 -0.10 -0.04 2.63 1.77 1wt5B1 MET 48 HG3 -0.10 0.01 -0.05 -0.04 2.56 2.38 1wt5B1 MET 48 HE3 -0.63 -0.00 -0.11 -0.04 2.10 1.32 1wt5B1 GLY 49 H -1.09 0.33 0.38 -0.55 8.43 7.50 1wt5B1 GLY 49 HA2 -2.11 0.04 0.37 -0.51 4.01 1.80 1wt5B1 GLY 49 HA3 -0.33 0.14 0.69 -0.51 4.01 3.99 1wt5B1 ASN 50 H 0.01 0.49 0.41 -0.55 8.53 8.90 1wt5B1 ASN 50 HA 0.26 0.24 0.84 -0.75 4.76 5.35 1wt5B1 ASN 50 HB2 0.17 0.02 0.02 -0.04 2.88 3.05 1wt5B1 ASN 50 HB3 0.51 -0.02 -0.14 -0.04 2.79 3.10 1wt5B1 ASN 50 HD21 -0.73 -0.01 -0.13 -0.04 7.03 6.12 1wt5B1 ASN 50 HD22 -0.46 0.01 -0.13 -0.04 7.74 7.12 1wt5B1 ILE 51 H 0.39 0.47 0.35 -0.55 8.25 8.91 1wt5B1 ILE 51 HA 0.34 0.37 0.96 -0.75 4.18 5.10 1wt5B1 ILE 51 HB 0.23 0.01 -0.25 -0.04 1.89 1.84 1wt5B1 ILE 51 HG12 0.04 -0.12 -0.48 -0.04 1.49 0.90 1wt5B1 ILE 51 HG13 0.11 0.23 -0.26 -0.04 1.21 1.24 1wt5B1 ILE 51 HG23 0.22 0.01 -0.07 -0.04 0.93 1.04 1wt5B1 ILE 51 HD13 0.14 0.02 -0.41 -0.04 0.88 0.59 1wt5B1 TYR 52 H -0.06 0.69 0.18 -0.55 8.29 8.54 1wt5B1 TYR 52 HA -0.76 0.24 0.86 -0.75 4.56 4.14 1wt5B1 TYR 52 HB2 -1.78 0.07 0.03 -0.04 3.06 1.33 1wt5B1 TYR 52 HB3 -0.54 -0.25 0.25 -0.04 2.98 2.40 1wt5B1 TYR 52 HD2 -1.38 -0.20 -0.00 -0.04 7.15 5.53 1wt5B1 TYR 52 HE2 -0.36 0.02 -0.06 -0.04 6.85 6.42 1wt5B1 PRO 53 HA -0.15 0.03 0.27 -0.51 4.44 4.07 1wt5B1 PRO 53 HB2 -0.66 0.02 0.01 -0.04 2.28 1.61 1wt5B1 PRO 53 HB3 -0.65 -0.07 -0.06 -0.04 2.02 1.19 1wt5B1 PRO 53 HG2 -0.93 0.29 0.09 -0.04 2.03 1.45 1wt5B1 PRO 53 HG3 -0.57 -0.05 -0.01 -0.04 2.03 1.37 1wt5B1 PRO 53 HD2 -0.83 0.24 0.21 -0.04 3.68 3.25 1wt5B1 PRO 53 HD3 -0.38 0.39 0.32 -0.04 3.65 3.95 1wt5B1 GLY 54 H -0.74 0.08 -0.40 -0.55 8.43 6.82 1wt5B1 GLY 54 HA2 -0.12 0.09 0.53 -0.51 4.01 4.01 1wt5B1 GLY 54 HA3 -0.14 0.05 0.31 -0.51 4.01 3.71 1wt5B1 SER 55 H 0.15 0.04 0.08 -0.55 8.46 8.19 1wt5B1 SER 55 HA 0.02 0.22 0.76 -0.75 4.49 4.73 1wt5B1 SER 55 HB2 0.01 0.05 0.12 -0.04 3.95 4.08 1wt5B1 SER 55 HB3 0.03 0.01 0.06 -0.04 3.93 3.98 1wt5B1 GLY 56 H -0.03 0.49 -0.07 -0.55 8.43 8.28 1wt5B1 GLY 56 HA2 0.02 -0.01 0.18 -0.51 4.01 3.69 1wt5B1 GLY 56 HA3 0.04 0.08 0.43 -0.51 4.01 4.04 1wt5B1 GLY 57 H 0.01 -0.04 -0.11 -0.55 8.43 7.75 1wt5B1 GLY 57 HA2 0.06 0.16 0.51 -0.51 4.01 4.23 1wt5B1 GLY 57 HA3 0.06 -0.02 0.27 -0.51 4.01 3.81 1wt5B1 THR 58 H 0.08 0.24 0.25 -0.55 8.28 8.30 1wt5B1 THR 58 HA 0.22 0.24 1.01 -0.75 4.39 5.11 1wt5B1 THR 58 HB -0.48 0.00 0.08 -0.04 4.32 3.89 1wt5B1 THR 58 HG23 0.10 0.05 -0.22 -0.04 1.22 1.11 1wt5B1 ASN 59 H -0.03 0.49 0.29 -0.55 8.53 8.73 1wt5B1 ASN 59 HA -0.01 0.15 0.82 -0.75 4.76 4.96 1wt5B1 ASN 59 HB2 0.37 -0.08 0.06 -0.04 2.88 3.19 1wt5B1 ASN 59 HB3 0.30 0.04 -0.03 -0.04 2.79 3.06 1wt5B1 ASN 59 HD21 0.11 0.01 -0.19 -0.04 7.03 6.92 1wt5B1 ASN 59 HD22 -0.15 -0.04 -0.18 -0.04 7.74 7.33 1wt5B1 TYR 60 H 0.11 0.21 0.15 -0.55 8.29 8.21 1wt5B1 TYR 60 HA -0.00 0.21 1.16 -0.75 4.56 5.17 1wt5B1 TYR 60 HB2 0.10 -0.03 0.07 -0.04 3.06 3.16 1wt5B1 TYR 60 HB3 0.09 0.08 -0.01 -0.04 2.98 3.10 1wt5B1 TYR 60 HD2 0.03 0.01 -0.04 -0.04 7.15 7.11 1wt5B1 TYR 60 HE2 0.03 -0.02 -0.06 -0.04 6.85 6.76 1wt5B1 ALA 61 H 0.23 0.73 0.27 -0.55 8.40 9.08 1wt5B1 ALA 61 HA 0.42 0.04 0.45 -0.75 4.34 4.49 1wt5B1 ALA 61 HB3 0.40 -0.00 0.12 -0.04 1.41 1.88 1wt5B1 GLU 62 H 0.14 0.16 0.20 -0.55 8.60 8.56 1wt5B1 GLU 62 HA 0.09 0.12 0.45 -0.75 4.29 4.19 1wt5B1 GLU 62 HB2 0.05 -0.03 0.19 -0.04 2.09 2.25 1wt5B1 GLU 62 HB3 0.02 0.05 0.01 -0.04 1.99 2.03 1wt5B1 GLU 62 HG2 0.05 0.02 0.07 -0.04 2.34 2.45 1wt5B1 GLU 62 HG3 0.09 0.04 0.09 -0.04 2.34 2.52 1wt5B1 LYS 63 H -0.08 0.06 -0.15 -0.55 8.42 7.70 1wt5B1 LYS 63 HA -0.20 0.08 0.33 -0.75 4.32 3.77 1wt5B1 LYS 63 HB2 -0.26 -0.02 0.09 -0.04 1.87 1.63 1wt5B1 LYS 63 HB3 -0.79 0.01 0.01 -0.04 1.79 0.98 1wt5B1 LYS 63 HG2 -1.06 0.04 -0.15 -0.04 1.46 0.25 1wt5B1 LYS 63 HG3 -0.32 -0.01 0.03 -0.04 1.46 1.12 1wt5B1 LYS 63 HD2 -0.19 -0.02 -0.01 -0.04 1.69 1.43 1wt5B1 LYS 63 HD3 -0.55 0.03 -0.06 -0.04 1.68 1.05 1wt5B1 LYS 63 HE2 -0.08 -0.02 -0.02 -0.04 2.99 2.82 1wt5B1 LYS 63 HE3 0.02 0.03 -0.04 -0.04 2.99 2.96 1wt5B1 PHE 64 H -0.04 0.22 -0.45 -0.55 8.34 7.51 1wt5B1 PHE 64 HA -0.00 0.24 0.93 -0.75 4.62 5.03 1wt5B1 PHE 64 HB2 -0.00 0.08 0.03 -0.04 3.15 3.23 1wt5B1 PHE 64 HB3 -0.04 -0.02 0.07 -0.04 3.06 3.02 1wt5B1 PHE 64 HD2 0.04 0.06 -0.00 -0.04 7.28 7.33 1wt5B1 PHE 64 HE2 0.07 0.06 -0.13 -0.04 7.38 7.34 1wt5B1 PHE 64 HZ 0.06 0.03 -0.10 -0.04 7.32 7.26 1wt5B1 LYS 65 H 0.07 0.34 -0.12 -0.55 8.42 8.16 1wt5B1 LYS 65 HA -0.02 0.04 0.37 -0.75 4.32 3.96 1wt5B1 LYS 65 HB2 0.13 0.08 0.09 -0.04 1.87 2.12 1wt5B1 LYS 65 HB3 0.05 -0.00 0.13 -0.04 1.79 1.93 1wt5B1 LYS 65 HG2 0.10 -0.03 -0.01 -0.04 1.46 1.48 1wt5B1 LYS 65 HG3 0.07 0.02 -0.16 -0.04 1.46 1.34 1wt5B1 LYS 65 HD2 0.34 0.01 0.08 -0.04 1.69 2.08 1wt5B1 LYS 65 HD3 0.28 0.02 0.01 -0.04 1.68 1.96 1wt5B1 LYS 65 HE2 0.16 -0.01 0.01 -0.04 2.99 3.11 1wt5B1 LYS 65 HE3 0.21 0.02 0.02 -0.04 2.99 3.19 1wt5B1 ASN 66 H 0.01 0.14 -0.15 -0.55 8.53 7.98 1wt5B1 ASN 66 HA -0.02 0.14 0.54 -0.75 4.76 4.68 1wt5B1 ASN 66 HB2 -0.00 0.00 0.14 -0.04 2.88 2.98 1wt5B1 ASN 66 HB3 0.00 -0.03 0.07 -0.04 2.79 2.80 1wt5B1 ASN 66 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.98 1wt5B1 ASN 66 HD22 0.00 -0.03 0.01 -0.04 7.74 7.68 1wt5B1 ARG 67 H -0.03 0.32 -0.41 -0.55 8.46 7.79 1wt5B1 ARG 67 HA -0.05 0.13 0.65 -0.75 4.34 4.32 1wt5B1 ARG 67 HB2 -0.02 -0.01 0.14 -0.04 1.90 1.98 1wt5B1 ARG 67 HB3 -0.00 0.04 -0.23 -0.04 1.80 1.56 1wt5B1 ARG 67 HG2 0.06 -0.05 -0.10 -0.04 1.67 1.54 1wt5B1 ARG 67 HG3 0.07 -0.04 -0.09 -0.04 1.67 1.56 1wt5B1 ARG 67 HD2 0.03 0.20 -0.03 -0.04 3.22 3.38 1wt5B1 ARG 67 HD3 0.03 -0.07 -0.10 -0.04 3.22 3.04 1wt5B1 VAL 68 H -0.17 0.34 0.15 -0.55 8.24 8.01 1wt5B1 VAL 68 HA -0.18 0.39 1.25 -0.75 4.13 4.84 1wt5B1 VAL 68 HB -0.24 0.02 0.02 -0.04 2.12 1.88 1wt5B1 VAL 68 HG13 -0.24 -0.03 -0.21 -0.04 0.97 0.45 1wt5B1 VAL 68 HG23 -0.06 -0.02 -0.09 -0.04 0.95 0.73 1wt5B1 THR 69 H -0.20 0.58 0.32 -0.55 8.28 8.42 1wt5B1 THR 69 HA -0.20 0.16 0.84 -0.75 4.39 4.45 1wt5B1 THR 69 HB -0.09 -0.06 0.05 -0.04 4.32 4.18 1wt5B1 THR 69 HG23 0.02 -0.00 -0.15 -0.04 1.22 1.05 1wt5B1 MET 70 H 0.30 0.23 0.14 -0.55 8.47 8.59 1wt5B1 MET 70 HA -0.01 0.37 1.10 -0.75 4.52 5.23 1wt5B1 MET 70 HB2 0.31 -0.03 0.01 -0.04 2.15 2.41 1wt5B1 MET 70 HB3 0.22 0.02 -0.05 -0.04 2.03 2.18 1wt5B1 MET 70 HG2 -0.26 0.05 -0.06 -0.04 2.63 2.33 1wt5B1 MET 70 HG3 0.01 -0.07 -0.36 -0.04 2.56 2.09 1wt5B1 MET 70 HE3 -0.01 0.01 -0.25 -0.04 2.10 1.81 1wt5B1 THR 71 H 0.17 0.56 0.35 -0.55 8.28 8.81 1wt5B1 THR 71 HA 0.15 0.19 0.70 -0.75 4.39 4.67 1wt5B1 THR 71 HB 0.15 -0.03 0.07 -0.04 4.32 4.47 1wt5B1 THR 71 HG23 0.07 0.00 -0.27 -0.04 1.22 0.98 1wt5B1 ARG 72 H 0.17 0.31 0.20 -0.55 8.46 8.59 1wt5B1 ARG 72 HA 0.18 0.22 0.80 -0.75 4.34 4.78 1wt5B1 ARG 72 HB2 0.34 0.04 0.02 -0.04 1.90 2.26 1wt5B1 ARG 72 HB3 0.18 -0.01 -0.37 -0.04 1.80 1.56 1wt5B1 ARG 72 HG2 0.24 -0.13 -0.37 -0.04 1.67 1.37 1wt5B1 ARG 72 HG3 0.16 -0.03 -0.07 -0.04 1.67 1.69 1wt5B1 ARG 72 HD2 0.08 -0.02 -0.09 -0.04 3.22 3.15 1wt5B1 ARG 72 HD3 0.11 -0.04 0.13 -0.04 3.22 3.38 1wt5B1 ASP 73 H 0.04 0.82 0.25 -0.55 8.40 8.96 1wt5B1 ASP 73 HA 0.08 0.20 0.98 -0.75 4.63 5.14 1wt5B1 ASP 73 HB2 0.22 0.08 -0.01 -0.04 2.71 2.96 1wt5B1 ASP 73 HB3 0.07 0.02 0.19 -0.04 2.70 2.93 1wt5B1 THR 74 H 0.06 0.34 0.04 -0.55 8.28 8.17 1wt5B1 THR 74 HA -0.04 0.03 0.39 -0.75 4.39 4.01 1wt5B1 THR 74 HB 0.03 0.02 0.05 -0.04 4.32 4.38 1wt5B1 THR 74 HG23 0.10 0.00 0.03 -0.04 1.22 1.31 1wt5B1 SER 75 H -0.02 0.06 -0.30 -0.55 8.46 7.65 1wt5B1 SER 75 HA -0.05 0.11 0.43 -0.75 4.49 4.23 1wt5B1 SER 75 HB2 -0.03 0.05 0.07 -0.04 3.95 4.00 1wt5B1 SER 75 HB3 -0.02 -0.01 0.08 -0.04 3.93 3.95 1wt5B1 ILE 76 H -0.11 0.25 -0.24 -0.55 8.25 7.60 1wt5B1 ILE 76 HA -0.11 0.24 0.91 -0.75 4.18 4.47 1wt5B1 ILE 76 HB -0.07 0.02 0.13 -0.04 1.89 1.93 1wt5B1 ILE 76 HG12 -0.03 -0.09 0.02 -0.04 1.49 1.35 1wt5B1 ILE 76 HG13 -0.12 0.02 -0.25 -0.04 1.21 0.82 1wt5B1 ILE 76 HG23 -0.03 -0.01 -0.14 -0.04 0.93 0.71 1wt5B1 ILE 76 HD13 0.07 -0.00 -0.04 -0.04 0.88 0.86 1wt5B1 SER 77 H -0.34 0.17 -0.25 -0.55 8.46 7.49 1wt5B1 SER 77 HA -1.58 -0.07 0.34 -0.75 4.49 2.43 1wt5B1 SER 77 HB2 -0.37 0.18 0.08 -0.04 3.95 3.79 1wt5B1 SER 77 HB3 -0.70 -0.06 0.27 -0.04 3.93 3.40 1wt5B1 THR 78 H -0.49 0.23 -0.03 -0.55 8.28 7.43 1wt5B1 THR 78 HA -0.26 0.35 1.19 -0.75 4.39 4.91 1wt5B1 THR 78 HB -0.26 -0.13 -0.02 -0.04 4.32 3.87 1wt5B1 THR 78 HG23 -0.45 0.01 -0.27 -0.04 1.22 0.47 1wt5B1 ALA 79 H -0.02 0.65 0.37 -0.55 8.40 8.86 1wt5B1 ALA 79 HA 0.12 0.16 1.06 -0.75 4.34 4.93 1wt5B1 ALA 79 HB3 0.34 0.00 0.07 -0.04 1.41 1.77 1wt5B1 TYR 80 H 0.25 0.73 0.34 -0.55 8.29 9.06 1wt5B1 TYR 80 HA 0.11 0.40 1.04 -0.75 4.56 5.36 1wt5B1 TYR 80 HB2 0.01 -0.09 -0.09 -0.04 3.06 2.84 1wt5B1 TYR 80 HB3 -0.06 0.02 -0.14 -0.04 2.98 2.76 1wt5B1 TYR 80 HD2 0.04 0.01 -0.33 -0.04 7.15 6.83 1wt5B1 TYR 80 HE2 0.02 -0.03 -0.17 -0.04 6.85 6.64 1wt5B1 MET 81 H -0.41 0.54 0.23 -0.55 8.47 8.28 1wt5B1 MET 81 HA -0.50 0.27 0.97 -0.75 4.52 4.51 1wt5B1 MET 81 HB2 -2.92 -0.01 -0.15 -0.04 2.15 -0.98 1wt5B1 MET 81 HB3 -1.51 -0.05 0.09 -0.04 2.03 0.52 1wt5B1 MET 81 HG2 -0.59 0.05 -0.11 -0.04 2.63 1.94 1wt5B1 MET 81 HG3 -0.75 -0.05 -0.14 -0.04 2.56 1.58 1wt5B1 MET 81 HE3 -0.42 -0.02 -0.11 -0.04 2.10 1.51 1wt5B1 GLU 82 H -0.23 0.78 0.30 -0.55 8.60 8.91 1wt5B1 GLU 82 HA -0.21 0.34 1.21 -0.75 4.29 4.87 1wt5B1 GLU 82 HB2 -0.13 -0.07 -0.05 -0.04 2.09 1.80 1wt5B1 GLU 82 HB3 -0.12 -0.01 0.11 -0.04 1.99 1.93 1wt5B1 GLU 82 HG2 -0.11 -0.01 -0.30 -0.04 2.34 1.87 1wt5B1 GLU 82 HG3 -0.12 0.13 -0.22 -0.04 2.34 2.09 1wt5B1 LEU 83 H -0.21 0.53 0.30 -0.55 8.37 8.44 1wt5B1 LEU 83 HA -0.14 0.31 1.01 -0.75 4.35 4.76 1wt5B1 LEU 83 HB2 -0.28 -0.06 -0.04 -0.04 1.64 1.22 1wt5B1 LEU 83 HB3 -0.22 -0.08 0.14 -0.04 1.64 1.44 1wt5B1 LEU 83 HG -0.10 -0.00 -0.06 -0.04 1.64 1.44 1wt5B1 LEU 83 HD13 -0.10 -0.02 -0.08 -0.04 0.93 0.69 1wt5B1 LEU 83 HD23 -0.01 0.02 -0.19 -0.04 0.89 0.67 1wt5B1 SER 84 H -0.07 0.83 0.31 -0.55 8.46 8.99 1wt5B1 SER 84 HA -0.06 0.08 1.00 -0.75 4.49 4.76 1wt5B1 SER 84 HB2 -0.05 0.06 0.05 -0.04 3.95 3.98 1wt5B1 SER 84 HB3 -0.04 -0.07 0.08 -0.04 3.93 3.86 1wt5B1 ARG 85 H -0.03 0.15 -0.01 -0.55 8.46 8.02 1wt5B1 ARG 85 HA -0.01 0.07 0.30 -0.75 4.34 3.94 1wt5B1 ARG 85 HB2 -0.00 0.12 -0.10 -0.04 1.90 1.87 1wt5B1 ARG 85 HB3 -0.00 -0.04 0.15 -0.04 1.80 1.86 1wt5B1 ARG 85 HG2 -0.01 0.07 0.07 -0.04 1.67 1.75 1wt5B1 ARG 85 HG3 -0.02 -0.07 -0.11 -0.04 1.67 1.43 1wt5B1 ARG 85 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.16 1wt5B1 ARG 85 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 1wt5B1 LEU 86 H -0.02 0.62 -0.11 -0.55 8.37 8.32 1wt5B1 LEU 86 HA 0.01 0.08 0.27 -0.75 4.35 3.95 1wt5B1 LEU 86 HB2 -0.02 -0.04 -0.09 -0.04 1.64 1.45 1wt5B1 LEU 86 HB3 -0.01 -0.02 -0.14 -0.04 1.64 1.43 1wt5B1 LEU 86 HG -0.05 0.17 -0.12 -0.04 1.64 1.60 1wt5B1 LEU 86 HD13 -0.06 -0.05 -0.37 -0.04 0.93 0.41 1wt5B1 LEU 86 HD23 -0.07 0.00 -0.14 -0.04 0.89 0.65 1wt5B1 ARG 87 H 0.04 0.21 0.18 -0.55 8.46 8.34 1wt5B1 ARG 87 HA 0.02 0.16 0.78 -0.75 4.34 4.54 1wt5B1 ARG 87 HB2 0.04 -0.10 -0.00 -0.04 1.90 1.80 1wt5B1 ARG 87 HB3 0.03 -0.03 0.14 -0.04 1.80 1.89 1wt5B1 ARG 87 HG2 0.02 0.05 -0.13 -0.04 1.67 1.57 1wt5B1 ARG 87 HG3 0.03 0.11 -0.39 -0.04 1.67 1.38 1wt5B1 ARG 87 HD2 0.05 -0.06 -0.04 -0.04 3.22 3.13 1wt5B1 ARG 87 HD3 0.03 -0.05 -0.02 -0.04 3.22 3.14 1wt5B1 SER 88 H 0.02 0.20 0.15 -0.55 8.46 8.29 1wt5B1 SER 88 HA 0.03 0.09 0.38 -0.75 4.49 4.24 1wt5B1 SER 88 HB2 0.02 -0.01 0.17 -0.04 3.95 4.09 1wt5B1 SER 88 HB3 0.02 0.06 -0.01 -0.04 3.93 3.96 1wt5B1 ASP 89 H 0.04 0.06 -0.28 -0.55 8.40 7.67 1wt5B1 ASP 89 HA 0.05 0.12 0.43 -0.75 4.63 4.47 1wt5B1 ASP 89 HB2 0.06 0.04 0.08 -0.04 2.71 2.85 1wt5B1 ASP 89 HB3 0.04 -0.03 0.06 -0.04 2.70 2.73 1wt5B1 ASP 90 H 0.07 0.44 -0.44 -0.55 8.40 7.92 1wt5B1 ASP 90 HA 0.17 0.11 0.50 -0.75 4.63 4.66 1wt5B1 ASP 90 HB2 0.07 0.08 0.02 -0.04 2.71 2.84 1wt5B1 ASP 90 HB3 0.14 -0.00 0.02 -0.04 2.70 2.82 1wt5B1 THR 91 H 0.07 0.31 -0.25 -0.55 8.28 7.87 1wt5B1 THR 91 HA 0.09 0.25 0.64 -0.75 4.39 4.62 1wt5B1 THR 91 HB 0.04 0.00 0.22 -0.04 4.32 4.54 1wt5B1 THR 91 HG23 0.04 -0.03 0.01 -0.04 1.22 1.20 1wt5B1 ALA 92 H 0.17 0.56 0.51 -0.55 8.40 9.09 1wt5B1 ALA 92 HA -0.01 0.02 0.46 -0.75 4.34 4.07 1wt5B1 ALA 92 HB3 -0.18 0.06 -0.31 -0.04 1.41 0.93 1wt5B1 VAL 93 H -0.10 0.52 0.27 -0.55 8.24 8.38 1wt5B1 VAL 93 HA -0.02 0.19 0.77 -0.75 4.13 4.31 1wt5B1 VAL 93 HB -0.14 -0.03 0.15 -0.04 2.12 2.06 1wt5B1 VAL 93 HG13 -0.51 -0.00 -0.26 -0.04 0.97 0.15 1wt5B1 VAL 93 HG23 -0.03 0.01 -0.02 -0.04 0.95 0.87 1wt5B1 TYR 94 H 0.17 0.86 0.37 -0.55 8.29 9.14 1wt5B1 TYR 94 HA 0.06 0.16 1.00 -0.75 4.56 5.02 1wt5B1 TYR 94 HB2 0.05 0.02 0.16 -0.04 3.06 3.25 1wt5B1 TYR 94 HB3 0.17 -0.02 -0.04 -0.04 2.98 3.06 1wt5B1 TYR 94 HD2 -0.05 0.08 -0.06 -0.04 7.15 7.08 1wt5B1 TYR 94 HE2 -0.12 0.09 -0.02 -0.04 6.85 6.76 1wt5B1 TYR 95 H 0.35 0.89 0.41 -0.55 8.29 9.39 1wt5B1 TYR 95 HA 0.17 0.06 1.08 -0.75 4.56 5.12 1wt5B1 TYR 95 HB2 0.32 -0.03 0.03 -0.04 3.06 3.33 1wt5B1 TYR 95 HB3 0.36 0.09 -0.02 -0.04 2.98 3.38 1wt5B1 TYR 95 HD2 0.18 0.08 -0.19 -0.04 7.15 7.18 1wt5B1 TYR 95 HE2 0.00 0.08 -0.16 -0.04 6.85 6.73 1wt5B1 CYS 96 H -0.09 0.06 0.20 -0.55 8.50 8.12 1wt5B1 CYS 96 HA -0.99 0.37 1.00 -0.75 4.58 4.21 1wt5B1 CYS 96 HB2 -0.95 0.05 0.04 -0.04 2.97 2.07 1wt5B1 CYS 96 HB3 -2.46 0.02 -0.01 -0.04 2.97 0.47 1wt5B1 ALA 97 H -0.40 0.58 0.24 -0.55 8.40 8.27 1wt5B1 ALA 97 HA -0.34 0.18 0.74 -0.75 4.34 4.17 1wt5B1 ALA 97 HB3 -1.16 0.00 -0.15 -0.04 1.41 0.06 1wt5B1 ARG 98 H -0.12 0.41 0.22 -0.55 8.46 8.42 1wt5B1 ARG 98 HA 0.04 0.25 0.86 -0.75 4.34 4.73 1wt5B1 ARG 98 HB2 -0.03 -0.04 0.02 -0.04 1.90 1.81 1wt5B1 ARG 98 HB3 -0.12 -0.11 0.05 -0.04 1.80 1.58 1wt5B1 ARG 98 HG2 0.01 0.11 0.10 -0.04 1.67 1.84 1wt5B1 ARG 98 HG3 -0.05 -0.03 -0.06 -0.04 1.67 1.48 1wt5B1 ARG 98 HD2 -0.41 0.09 -0.39 -0.04 3.22 2.47 1wt5B1 ARG 98 HD3 -0.98 0.00 -0.04 -0.04 3.22 2.16 1wt5B1 SER 99 H 0.11 0.42 0.31 -0.55 8.46 8.75 1wt5B1 SER 99 HA 0.00 0.45 0.74 -0.75 4.49 4.94 1wt5B1 SER 99 HB2 -0.09 -0.01 0.16 -0.04 3.95 3.97 1wt5B1 SER 99 HB3 0.19 0.03 0.18 -0.04 3.93 4.28 1wt5B1 GLY 100 H 0.08 0.44 0.06 -0.55 8.43 8.47 1wt5B1 GLY 100 HA2 -0.21 0.20 0.76 -0.51 4.01 4.24 1wt5B1 GLY 100 HA3 0.35 -0.03 0.30 -0.51 4.01 4.12 1wt5B1 GLY 101 H -0.07 0.14 -0.20 -0.55 8.43 7.75 1wt5B1 GLY 101 HA2 -0.02 0.02 0.31 -0.51 4.01 3.80 1wt5B1 GLY 101 HA3 -0.13 0.22 0.81 -0.51 4.01 4.40 1wt5B1 PRO 102 HA -0.14 0.09 0.48 -0.51 4.44 4.36 1wt5B1 PRO 102 HB2 -0.18 0.01 0.03 -0.04 2.28 2.10 1wt5B1 PRO 102 HB3 -0.16 0.01 0.09 -0.04 2.02 1.93 1wt5B1 PRO 102 HG2 -1.12 0.02 -0.05 -0.04 2.03 0.84 1wt5B1 PRO 102 HG3 -0.31 0.03 0.05 -0.04 2.03 1.76 1wt5B1 PRO 102 HD2 -0.57 0.53 0.31 -0.04 3.68 3.91 1wt5B1 PRO 102 HD3 -0.23 0.07 0.18 -0.04 3.65 3.62 1wt5B1 TYR 103 H -0.57 0.11 -0.71 -0.55 8.29 6.56 1wt5B1 TYR 103 HA 0.02 0.20 0.73 -0.75 4.56 4.75 1wt5B1 TYR 103 HB2 -0.02 -0.05 -0.17 -0.04 3.06 2.77 1wt5B1 TYR 103 HB3 -0.01 0.09 -0.06 -0.04 2.98 2.96 1wt5B1 TYR 103 HD2 -0.05 -0.10 -0.16 -0.04 7.15 6.80 1wt5B1 TYR 103 HE2 -0.06 0.00 0.01 -0.04 6.85 6.76 1wt5B1 PHE 104 H 0.17 0.17 0.04 -0.55 8.34 8.17 1wt5B1 PHE 104 HA -0.26 0.10 0.48 -0.75 4.62 4.18 1wt5B1 PHE 104 HB2 -0.63 -0.00 0.10 -0.04 3.15 2.57 1wt5B1 PHE 104 HB3 -1.90 0.04 -0.12 -0.04 3.06 1.04 1wt5B1 PHE 104 HD2 -0.60 -0.02 -0.08 -0.04 7.28 6.54 1wt5B1 PHE 104 HE2 -0.27 0.01 -0.06 -0.04 7.38 7.02 1wt5B1 PHE 104 HZ -0.26 0.01 -0.05 -0.04 7.32 6.98 1wt5B1 PHE 105 H -0.05 0.11 -0.15 -0.55 8.34 7.70 1wt5B1 PHE 105 HA -0.19 0.40 0.85 -0.75 4.62 4.93 1wt5B1 PHE 105 HB2 0.14 -0.00 0.05 -0.04 3.15 3.30 1wt5B1 PHE 105 HB3 -0.94 0.05 -0.13 -0.04 3.06 2.00 1wt5B1 PHE 105 HD2 -0.03 0.10 -0.20 -0.04 7.28 7.10 1wt5B1 PHE 105 HE2 -0.38 0.00 -0.12 -0.04 7.38 6.84 1wt5B1 PHE 105 HZ 0.03 -0.02 -0.11 -0.04 7.32 7.18 1wt5B1 ASP 106 H -0.01 0.43 0.03 -0.55 8.40 8.30 1wt5B1 ASP 106 HA -0.28 0.03 0.36 -0.75 4.63 3.99 1wt5B1 ASP 106 HB2 0.04 -0.10 -0.08 -0.04 2.71 2.52 1wt5B1 ASP 106 HB3 -0.01 -0.02 -0.07 -0.04 2.70 2.55 1wt5B1 TYR 107 H 0.01 0.17 0.06 -0.55 8.29 7.98 1wt5B1 TYR 107 HA 0.12 0.24 0.91 -0.75 4.56 5.08 1wt5B1 TYR 107 HB2 -0.11 -0.10 -0.04 -0.04 3.06 2.78 1wt5B1 TYR 107 HB3 0.01 0.07 -0.09 -0.04 2.98 2.93 1wt5B1 TYR 107 HD2 -0.09 -0.00 -0.09 -0.04 7.15 6.92 1wt5B1 TYR 107 HE2 -0.06 0.01 -0.04 -0.04 6.85 6.72 1wt5B1 TRP 108 H 0.40 0.23 0.15 -0.55 7.97 8.20 1wt5B1 TRP 108 HA 0.01 0.16 1.07 -0.75 4.62 5.11 1wt5B1 TRP 108 HB2 -0.03 -0.01 0.06 -0.04 3.23 3.21 1wt5B1 TRP 108 HB3 -0.05 0.12 0.07 -0.04 3.23 3.33 1wt5B1 TRP 108 HD1 -0.07 0.01 -0.33 -0.04 7.22 6.79 1wt5B1 TRP 108 HE1 -0.00 0.14 -0.13 -0.04 10.20 10.17 1wt5B1 TRP 108 HE3 -0.35 0.04 -0.10 -0.04 7.59 7.14 1wt5B1 TRP 108 HZ2 -0.09 -0.03 -0.10 -0.04 7.44 7.18 1wt5B1 TRP 108 HZ3 -0.38 -0.02 -0.16 -0.04 7.13 6.53 1wt5B1 TRP 108 HH2 -0.41 -0.05 -0.14 -0.04 7.19 6.55 1wt5B1 GLY 109 H 0.19 0.44 0.29 -0.55 8.43 8.80 1wt5B1 GLY 109 HA2 0.13 0.36 0.75 -0.51 4.01 4.74 1wt5B1 GLY 109 HA3 0.11 -0.13 0.38 -0.51 4.01 3.86 1wt5B1 GLN 110 H 0.12 0.13 0.27 -0.55 8.47 8.45 1wt5B1 GLN 110 HA 0.17 0.14 0.56 -0.75 4.36 4.48 1wt5B1 GLN 110 HB2 0.09 -0.00 0.18 -0.04 2.15 2.38 1wt5B1 GLN 110 HB3 0.09 -0.00 0.20 -0.04 2.02 2.26 1wt5B1 GLN 110 HG2 0.07 0.26 -0.18 -0.04 2.40 2.50 1wt5B1 GLN 110 HG3 0.06 -0.03 0.05 -0.04 2.39 2.43 1wt5B1 GLN 110 HE21 0.06 0.14 0.17 -0.04 6.97 7.30 1wt5B1 GLN 110 HE22 0.05 0.04 -0.01 -0.04 7.69 7.73 1wt5B1 GLY 111 H 0.16 -0.14 -0.29 -0.55 8.43 7.61 1wt5B1 GLY 111 HA2 -0.20 0.09 0.33 -0.51 4.01 3.72 1wt5B1 GLY 111 HA3 -0.31 0.16 0.59 -0.51 4.01 3.94 1wt5B1 THR 112 H -0.07 0.74 0.30 -0.55 8.28 8.70 1wt5B1 THR 112 HA 0.03 0.20 0.96 -0.75 4.39 4.83 1wt5B1 THR 112 HB 0.14 -0.07 0.16 -0.04 4.32 4.51 1wt5B1 THR 112 HG23 0.04 0.02 -0.23 -0.04 1.22 1.01 1wt5B1 LEU 113 H 0.02 0.16 0.11 -0.55 8.37 8.11 1wt5B1 LEU 113 HA 0.05 0.16 0.74 -0.75 4.35 4.54 1wt5B1 LEU 113 HB2 0.01 0.03 0.06 -0.04 1.64 1.69 1wt5B1 LEU 113 HB3 0.02 -0.08 0.17 -0.04 1.64 1.71 1wt5B1 LEU 113 HG 0.03 0.01 -0.34 -0.04 1.64 1.30 1wt5B1 LEU 113 HD13 0.03 0.02 -0.12 -0.04 0.93 0.82 1wt5B1 LEU 113 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1wt5B1 VAL 114 H 0.14 0.66 0.38 -0.55 8.24 8.87 1wt5B1 VAL 114 HA 0.01 0.22 1.00 -0.75 4.13 4.60 1wt5B1 VAL 114 HB 0.10 0.12 0.20 -0.04 2.12 2.50 1wt5B1 VAL 114 HG13 -0.08 -0.03 -0.21 -0.04 0.97 0.61 1wt5B1 VAL 114 HG23 -0.18 -0.01 -0.18 -0.04 0.95 0.55 1wt5B1 THR 115 H 0.01 0.70 0.22 -0.55 8.28 8.67 1wt5B1 THR 115 HA 0.04 0.17 0.69 -0.75 4.39 4.53 1wt5B1 THR 115 HB 0.02 0.01 0.08 -0.04 4.32 4.39 1wt5B1 THR 115 HG23 0.03 0.00 -0.21 -0.04 1.22 1.00