============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 19 0.840 -6.016 10.280 4.526 -99.200 -91.000 PHE 20 1.000 -13.468 14.166 -1.476 -99.200 -91.000 PHE 23 1.000 -12.994 13.192 -13.217 -99.200 -91.000 TYR 31 0.840 -1.580 24.300 -14.253 -99.200 -91.000 TYR 34 0.840 -9.144 27.197 -11.357 -99.200 -91.000 HIS 36 0.900 -11.442 17.029 -15.212 -99.200 -91.000 TYR 37 0.840 -4.033 16.762 -15.361 -99.200 -91.000 TRP 38 1.040 -9.102 9.858 -9.704 -99.200 -91.000 TRP6 38 1.020 -11.334 10.218 -9.072 -99.200 -91.000 PHE 47 1.000 0.278 10.934 -4.089 -99.200 -91.000 PHE 48 1.000 -2.473 17.635 -8.316 -99.200 -91.000 TYR 49 0.840 -3.197 8.880 -9.469 -99.200 -91.000 TYR 57 0.840 2.543 10.662 -8.553 -99.200 -91.000 PHE 82 1.000 -10.231 25.098 -1.819 -99.200 -91.000 TRP 104 1.040 -11.521 17.836 -3.294 -99.200 -91.000 TRP6 104 1.020 -9.645 16.424 -3.299 -99.200 -91.000 PHE 107 1.000 -12.360 14.157 3.095 -99.200 -91.000 HIS 131 0.900 -13.747 13.966 14.588 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x1fA1 GLY 1 HA2 0.00 -0.04 0.22 -0.51 4.01 3.68 1x1fA1 GLY 1 HA3 0.00 -0.04 0.19 -0.51 4.01 3.65 1x1fA1 SER 2 H 0.00 0.30 0.18 -0.55 8.46 8.39 1x1fA1 SER 2 HA 0.00 0.04 0.39 -0.75 4.49 4.17 1x1fA1 SER 2 HB2 0.00 -0.03 0.18 -0.04 3.95 4.06 1x1fA1 SER 2 HB3 0.00 0.19 -0.22 -0.04 3.93 3.87 1x1fA1 SER 3 H 0.00 0.22 0.21 -0.55 8.46 8.34 1x1fA1 SER 3 HA 0.00 0.22 0.92 -0.75 4.49 4.88 1x1fA1 SER 3 HB2 0.00 -0.03 -0.01 -0.04 3.95 3.88 1x1fA1 SER 3 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 1x1fA1 GLY 4 H 0.00 0.27 0.18 -0.55 8.43 8.34 1x1fA1 GLY 4 HA2 -0.00 0.14 0.78 -0.51 4.01 4.42 1x1fA1 GLY 4 HA3 -0.00 0.04 0.27 -0.51 4.01 3.81 1x1fA1 SER 5 H -0.00 0.32 0.19 -0.55 8.46 8.43 1x1fA1 SER 5 HA -0.00 0.09 0.46 -0.75 4.49 4.28 1x1fA1 SER 5 HB2 -0.00 -0.05 -0.22 -0.04 3.95 3.63 1x1fA1 SER 5 HB3 -0.00 0.02 -0.10 -0.04 3.93 3.80 1x1fA1 SER 6 H -0.00 0.21 0.07 -0.55 8.46 8.19 1x1fA1 SER 6 HA -0.00 0.20 1.06 -0.75 4.49 4.99 1x1fA1 SER 6 HB2 -0.00 -0.01 0.16 -0.04 3.95 4.06 1x1fA1 SER 6 HB3 -0.00 0.02 0.06 -0.04 3.93 3.97 1x1fA1 GLY 7 H -0.00 0.29 0.06 -0.55 8.43 8.22 1x1fA1 GLY 7 HA2 -0.00 0.02 0.33 -0.51 4.01 3.85 1x1fA1 GLY 7 HA3 -0.00 0.14 0.48 -0.51 4.01 4.12 1x1fA1 GLN 8 H -0.01 0.21 0.14 -0.55 8.47 8.26 1x1fA1 GLN 8 HA -0.01 0.20 0.99 -0.75 4.36 4.79 1x1fA1 GLN 8 HB2 -0.01 -0.02 0.10 -0.04 2.15 2.19 1x1fA1 GLN 8 HB3 -0.01 0.02 -0.06 -0.04 2.02 1.93 1x1fA1 GLN 8 HG2 -0.01 0.04 0.01 -0.04 2.40 2.39 1x1fA1 GLN 8 HG3 -0.01 -0.02 -0.15 -0.04 2.39 2.17 1x1fA1 GLN 8 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.86 1x1fA1 GLN 8 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 1x1fA1 GLU 9 H -0.01 0.22 0.03 -0.55 8.60 8.29 1x1fA1 GLU 9 HA -0.01 0.19 0.96 -0.75 4.29 4.68 1x1fA1 GLU 9 HB2 -0.01 0.01 0.13 -0.04 2.09 2.18 1x1fA1 GLU 9 HB3 -0.01 0.03 0.05 -0.04 1.99 2.02 1x1fA1 GLU 9 HG2 -0.01 0.04 -0.10 -0.04 2.34 2.24 1x1fA1 GLU 9 HG3 -0.01 -0.06 -0.37 -0.04 2.34 1.86 1x1fA1 ARG 10 H -0.01 0.25 -0.13 -0.55 8.46 8.02 1x1fA1 ARG 10 HA -0.02 0.23 0.91 -0.75 4.34 4.71 1x1fA1 ARG 10 HB2 -0.01 -0.04 0.04 -0.04 1.90 1.85 1x1fA1 ARG 10 HB3 -0.01 0.04 0.02 -0.04 1.80 1.80 1x1fA1 ARG 10 HG2 -0.02 -0.04 -0.49 -0.04 1.67 1.08 1x1fA1 ARG 10 HG3 -0.02 -0.03 -0.10 -0.04 1.67 1.48 1x1fA1 ARG 10 HD2 -0.02 0.04 0.01 -0.04 3.22 3.21 1x1fA1 ARG 10 HD3 -0.03 0.11 0.06 -0.04 3.22 3.32 1x1fA1 LEU 11 H -0.02 0.18 -0.01 -0.55 8.37 7.98 1x1fA1 LEU 11 HA -0.01 0.15 0.79 -0.75 4.35 4.52 1x1fA1 LEU 11 HB2 -0.02 0.02 -0.02 -0.04 1.64 1.58 1x1fA1 LEU 11 HB3 -0.02 0.09 -0.04 -0.04 1.64 1.63 1x1fA1 LEU 11 HG -0.01 0.01 -0.01 -0.04 1.64 1.59 1x1fA1 LEU 11 HD13 -0.01 -0.03 -0.17 -0.04 0.93 0.68 1x1fA1 LEU 11 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 1x1fA1 LYS 12 H -0.01 0.06 0.16 -0.55 8.42 8.08 1x1fA1 LYS 12 HA -0.02 0.22 0.86 -0.75 4.32 4.62 1x1fA1 LYS 12 HB2 -0.01 0.03 0.00 -0.04 1.87 1.86 1x1fA1 LYS 12 HB3 -0.01 -0.03 0.14 -0.04 1.79 1.85 1x1fA1 LYS 12 HG2 -0.01 -0.01 -0.19 -0.04 1.46 1.22 1x1fA1 LYS 12 HG3 -0.01 0.00 -0.08 -0.04 1.46 1.33 1x1fA1 LYS 12 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 1x1fA1 LYS 12 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.61 1x1fA1 LYS 12 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1x1fA1 LYS 12 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1x1fA1 ILE 13 H -0.01 0.05 0.15 -0.55 8.25 7.89 1x1fA1 ILE 13 HA -0.03 0.18 0.88 -0.75 4.18 4.45 1x1fA1 ILE 13 HB -0.01 -0.04 0.09 -0.04 1.89 1.89 1x1fA1 ILE 13 HG12 -0.01 0.05 -0.07 -0.04 1.49 1.42 1x1fA1 ILE 13 HG13 -0.01 0.04 -0.25 -0.04 1.21 0.95 1x1fA1 ILE 13 HG23 -0.01 0.01 -0.25 -0.04 0.93 0.64 1x1fA1 ILE 13 HD13 -0.00 -0.00 -0.05 -0.04 0.88 0.79 1x1fA1 THR 14 H -0.04 0.11 -0.00 -0.55 8.28 7.79 1x1fA1 THR 14 HA -0.02 0.21 0.90 -0.75 4.39 4.73 1x1fA1 THR 14 HB -0.07 -0.04 0.10 -0.04 4.32 4.28 1x1fA1 THR 14 HG23 -0.03 0.02 -0.09 -0.04 1.22 1.08 1x1fA1 ALA 15 H -0.07 0.08 0.11 -0.55 8.40 7.97 1x1fA1 ALA 15 HA -0.02 0.20 0.72 -0.75 4.34 4.49 1x1fA1 ALA 15 HB3 -0.03 0.01 -0.03 -0.04 1.41 1.32 1x1fA1 LEU 16 H -0.13 0.10 0.18 -0.55 8.37 7.98 1x1fA1 LEU 16 HA -0.06 0.31 0.97 -0.75 4.35 4.82 1x1fA1 LEU 16 HB2 -0.16 -0.04 0.00 -0.04 1.64 1.40 1x1fA1 LEU 16 HB3 -0.11 0.03 -0.05 -0.04 1.64 1.47 1x1fA1 LEU 16 HG -0.00 0.08 -0.28 -0.04 1.64 1.40 1x1fA1 LEU 16 HD13 0.08 -0.01 -0.06 -0.04 0.93 0.90 1x1fA1 LEU 16 HD23 0.05 0.02 -0.05 -0.04 0.89 0.87 1x1fA1 PRO 17 HA -0.12 0.05 0.60 -0.51 4.44 4.46 1x1fA1 PRO 17 HB2 0.03 0.11 -0.01 -0.04 2.28 2.37 1x1fA1 PRO 17 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1x1fA1 PRO 17 HG2 0.08 0.03 0.09 -0.04 2.03 2.19 1x1fA1 PRO 17 HG3 0.05 0.11 0.08 -0.04 2.03 2.23 1x1fA1 PRO 17 HD2 -0.12 0.01 0.24 -0.04 3.68 3.76 1x1fA1 PRO 17 HD3 -0.04 0.23 0.25 -0.04 3.65 4.05 1x1fA1 LEU 18 H -0.14 0.12 0.23 -0.55 8.37 8.03 1x1fA1 LEU 18 HA -0.31 0.17 0.65 -0.75 4.35 4.10 1x1fA1 LEU 18 HB2 -0.12 0.02 0.11 -0.04 1.64 1.62 1x1fA1 LEU 18 HB3 -0.07 -0.01 0.10 -0.04 1.64 1.63 1x1fA1 LEU 18 HG -0.09 -0.04 -0.15 -0.04 1.64 1.33 1x1fA1 LEU 18 HD13 -0.10 0.02 0.02 -0.04 0.93 0.83 1x1fA1 LEU 18 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 1x1fA1 TYR 19 H -0.18 0.40 0.38 -0.55 8.29 8.34 1x1fA1 TYR 19 HA -0.12 0.18 0.95 -0.75 4.56 4.82 1x1fA1 TYR 19 HB2 -0.27 -0.04 0.07 -0.04 3.06 2.77 1x1fA1 TYR 19 HB3 -0.40 -0.04 -0.03 -0.04 2.98 2.47 1x1fA1 TYR 19 HD2 -0.05 0.06 -0.22 -0.04 7.15 6.90 1x1fA1 TYR 19 HE2 0.00 0.11 0.03 -0.04 6.85 6.95 1x1fA1 PHE 20 H -0.19 0.25 0.35 -0.55 8.34 8.20 1x1fA1 PHE 20 HA -0.40 0.20 0.75 -0.75 4.62 4.41 1x1fA1 PHE 20 HB2 -1.89 0.07 -0.24 -0.04 3.15 1.05 1x1fA1 PHE 20 HB3 -1.12 -0.05 -0.05 -0.04 3.06 1.80 1x1fA1 PHE 20 HD2 -1.41 0.05 0.01 -0.04 7.28 5.89 1x1fA1 PHE 20 HE2 -0.78 -0.02 -0.01 -0.04 7.38 6.53 1x1fA1 PHE 20 HZ -0.09 -0.09 0.00 -0.04 7.32 7.10 1x1fA1 GLU 21 H -1.20 0.28 0.18 -0.55 8.60 7.31 1x1fA1 GLU 21 HA -0.65 0.20 0.74 -0.75 4.29 3.83 1x1fA1 GLU 21 HB2 -0.36 0.02 0.05 -0.04 2.09 1.76 1x1fA1 GLU 21 HB3 -0.17 0.09 -0.16 -0.04 1.99 1.71 1x1fA1 GLU 21 HG2 -0.16 -0.06 0.10 -0.04 2.34 2.19 1x1fA1 GLU 21 HG3 0.30 -0.01 -0.11 -0.04 2.34 2.48 1x1fA1 GLY 22 H -1.06 0.50 0.19 -0.55 8.43 7.51 1x1fA1 GLY 22 HA2 -0.12 -0.00 0.40 -0.51 4.01 3.77 1x1fA1 GLY 22 HA3 -0.15 0.06 0.46 -0.51 4.01 3.87 1x1fA1 PHE 23 H 0.23 0.12 0.13 -0.55 8.34 8.27 1x1fA1 PHE 23 HA 0.08 0.05 0.48 -0.75 4.62 4.47 1x1fA1 PHE 23 HB2 0.26 -0.06 0.20 -0.04 3.15 3.51 1x1fA1 PHE 23 HB3 0.24 0.07 -0.00 -0.04 3.06 3.32 1x1fA1 PHE 23 HD2 0.16 0.02 -0.08 -0.04 7.28 7.34 1x1fA1 PHE 23 HE2 0.19 0.03 -0.05 -0.04 7.38 7.51 1x1fA1 PHE 23 HZ 0.07 0.02 -0.01 -0.04 7.32 7.36 1x1fA1 LEU 24 H -0.02 0.24 0.53 -0.55 8.37 8.57 1x1fA1 LEU 24 HA -0.13 0.12 1.02 -0.75 4.35 4.61 1x1fA1 LEU 24 HB2 -0.68 0.04 0.03 -0.04 1.64 0.98 1x1fA1 LEU 24 HB3 -0.42 -0.04 0.11 -0.04 1.64 1.25 1x1fA1 LEU 24 HG -0.40 0.12 0.00 -0.04 1.64 1.33 1x1fA1 LEU 24 HD13 -0.72 -0.04 0.01 -0.04 0.93 0.14 1x1fA1 LEU 24 HD23 -0.88 -0.02 -0.11 -0.04 0.89 -0.15 1x1fA1 LEU 25 H -0.18 0.63 0.33 -0.55 8.37 8.61 1x1fA1 LEU 25 HA -0.05 0.43 1.06 -0.75 4.35 5.04 1x1fA1 LEU 25 HB2 -0.19 -0.04 -0.04 -0.04 1.64 1.33 1x1fA1 LEU 25 HB3 0.01 -0.05 -0.15 -0.04 1.64 1.42 1x1fA1 LEU 25 HG 0.08 -0.07 -0.33 -0.04 1.64 1.27 1x1fA1 LEU 25 HD13 -0.10 -0.01 -0.17 -0.04 0.93 0.60 1x1fA1 LEU 25 HD23 0.11 -0.03 -0.44 -0.04 0.89 0.49 1x1fA1 ILE 26 H -0.13 0.53 0.26 -0.55 8.25 8.36 1x1fA1 ILE 26 HA -0.23 0.24 0.96 -0.75 4.18 4.40 1x1fA1 ILE 26 HB -0.47 -0.01 0.01 -0.04 1.89 1.37 1x1fA1 ILE 26 HG12 -0.59 0.07 -0.21 -0.04 1.49 0.72 1x1fA1 ILE 26 HG13 -1.71 -0.01 -0.16 -0.04 1.21 -0.71 1x1fA1 ILE 26 HG23 -0.45 0.01 -0.08 -0.04 0.93 0.36 1x1fA1 ILE 26 HD13 -0.37 0.01 -0.29 -0.04 0.88 0.19 1x1fA1 LYS 27 H -0.32 0.66 0.22 -0.55 8.42 8.42 1x1fA1 LYS 27 HA -0.82 0.08 0.66 -0.75 4.32 3.48 1x1fA1 LYS 27 HB2 -1.49 0.04 -0.32 -0.04 1.87 0.07 1x1fA1 LYS 27 HB3 -0.76 -0.03 -0.17 -0.04 1.79 0.78 1x1fA1 LYS 27 HG2 -0.46 -0.03 -0.26 -0.04 1.46 0.67 1x1fA1 LYS 27 HG3 -0.39 -0.07 -0.16 -0.04 1.46 0.80 1x1fA1 LYS 27 HD2 -0.46 -0.01 -0.38 -0.04 1.69 0.80 1x1fA1 LYS 27 HD3 -2.02 -0.01 -0.18 -0.04 1.68 -0.57 1x1fA1 LYS 27 HE2 -0.40 -0.01 -0.14 -0.04 2.99 2.40 1x1fA1 LYS 27 HE3 -0.24 -0.04 -0.16 -0.04 2.99 2.51 1x1fA1 ARG 28 H -0.13 0.23 0.11 -0.55 8.46 8.13 1x1fA1 ARG 28 HA -0.03 0.11 0.83 -0.75 4.34 4.50 1x1fA1 ARG 28 HB2 0.36 0.06 -0.08 -0.04 1.90 2.19 1x1fA1 ARG 28 HB3 0.09 0.10 0.12 -0.04 1.80 2.07 1x1fA1 ARG 28 HG2 -0.11 0.18 -0.48 -0.04 1.67 1.23 1x1fA1 ARG 28 HG3 -0.17 -0.07 -0.36 -0.04 1.67 1.03 1x1fA1 ARG 28 HD2 0.07 0.07 -0.03 -0.04 3.22 3.30 1x1fA1 ARG 28 HD3 0.03 -0.00 -0.08 -0.04 3.22 3.14 1x1fA1 SER 29 H 0.02 0.21 0.13 -0.55 8.46 8.28 1x1fA1 SER 29 HA 0.01 -0.04 0.35 -0.75 4.49 4.06 1x1fA1 SER 29 HB2 0.01 0.01 0.16 -0.04 3.95 4.09 1x1fA1 SER 29 HB3 0.01 0.05 0.16 -0.04 3.93 4.11 1x1fA1 GLY 30 H 0.01 0.04 0.14 -0.55 8.43 8.08 1x1fA1 GLY 30 HA2 -0.02 0.01 0.35 -0.51 4.01 3.84 1x1fA1 GLY 30 HA3 -0.04 0.23 0.85 -0.51 4.01 4.53 1x1fA1 TYR 31 H 0.16 0.74 -0.01 -0.55 8.29 8.62 1x1fA1 TYR 31 HA -0.03 0.10 0.38 -0.75 4.56 4.25 1x1fA1 TYR 31 HB2 -0.11 0.01 0.19 -0.04 3.06 3.11 1x1fA1 TYR 31 HB3 -0.10 0.04 -0.17 -0.04 2.98 2.71 1x1fA1 TYR 31 HD2 -0.04 0.13 0.04 -0.04 7.15 7.24 1x1fA1 TYR 31 HE2 0.01 0.02 -0.07 -0.04 6.85 6.76 1x1fA1 ARG 32 H 0.05 0.03 -0.20 -0.55 8.46 7.78 1x1fA1 ARG 32 HA -0.01 -0.05 0.27 -0.75 4.34 3.80 1x1fA1 ARG 32 HB2 0.01 0.18 -0.41 -0.04 1.90 1.64 1x1fA1 ARG 32 HB3 0.02 0.08 0.27 -0.04 1.80 2.12 1x1fA1 ARG 32 HG2 0.00 0.01 -0.02 -0.04 1.67 1.62 1x1fA1 ARG 32 HG3 0.00 -0.07 0.04 -0.04 1.67 1.60 1x1fA1 ARG 32 HD2 -0.00 -0.07 -0.02 -0.04 3.22 3.08 1x1fA1 ARG 32 HD3 -0.00 0.08 -0.09 -0.04 3.22 3.17 1x1fA1 GLU 33 H 0.07 0.48 -0.76 -0.55 8.60 7.85 1x1fA1 GLU 33 HA 0.03 0.12 0.91 -0.75 4.29 4.59 1x1fA1 GLU 33 HB2 0.05 0.04 0.02 -0.04 2.09 2.16 1x1fA1 GLU 33 HB3 0.06 0.08 -0.07 -0.04 1.99 2.03 1x1fA1 GLU 33 HG2 0.05 -0.02 0.01 -0.04 2.34 2.34 1x1fA1 GLU 33 HG3 0.03 0.05 -0.24 -0.04 2.34 2.14 1x1fA1 TYR 34 H 0.10 0.09 -0.02 -0.55 8.29 7.90 1x1fA1 TYR 34 HA -0.16 0.10 0.31 -0.75 4.56 4.06 1x1fA1 TYR 34 HB2 -0.05 -0.04 0.01 -0.04 3.06 2.94 1x1fA1 TYR 34 HB3 -0.08 0.04 -0.19 -0.04 2.98 2.71 1x1fA1 TYR 34 HD2 -0.12 0.02 -0.36 -0.04 7.15 6.65 1x1fA1 TYR 34 HE2 -0.12 -0.02 -0.35 -0.04 6.85 6.32 1x1fA1 GLU 35 H -0.15 0.77 0.40 -0.55 8.60 9.07 1x1fA1 GLU 35 HA 0.11 0.18 0.80 -0.75 4.29 4.63 1x1fA1 GLU 35 HB2 0.44 0.04 0.05 -0.04 2.09 2.58 1x1fA1 GLU 35 HB3 0.43 0.04 0.10 -0.04 1.99 2.52 1x1fA1 GLU 35 HG2 -0.63 0.01 -0.02 -0.04 2.34 1.65 1x1fA1 GLU 35 HG3 -0.11 -0.27 0.17 -0.04 2.34 2.09 1x1fA1 HIS 36 H -0.02 0.18 0.20 -0.55 8.41 8.22 1x1fA1 HIS 36 HA -0.03 0.21 0.94 -0.75 4.63 5.00 1x1fA1 HIS 36 HB2 -0.11 0.03 -0.01 -0.04 3.26 3.13 1x1fA1 HIS 36 HB3 -0.21 -0.00 0.10 -0.04 3.20 3.04 1x1fA1 HIS 36 HD2 -0.08 0.03 -0.15 -0.04 6.97 6.72 1x1fA1 HIS 36 HE1 -1.78 -0.03 -0.06 -0.04 7.75 5.84 1x1fA1 TYR 37 H -0.27 0.41 0.26 -0.55 8.29 8.14 1x1fA1 TYR 37 HA 0.12 0.11 0.59 -0.75 4.56 4.63 1x1fA1 TYR 37 HB2 -0.11 -0.04 -0.20 -0.04 3.06 2.66 1x1fA1 TYR 37 HB3 0.14 -0.04 -0.11 -0.04 2.98 2.92 1x1fA1 TYR 37 HD2 0.06 -0.01 -0.32 -0.04 7.15 6.83 1x1fA1 TYR 37 HE2 0.12 -0.06 -0.05 -0.04 6.85 6.81 1x1fA1 TRP 38 H 0.60 0.56 0.06 -0.55 7.97 8.64 1x1fA1 TRP 38 HA 0.16 -0.00 0.47 -0.75 4.62 4.49 1x1fA1 TRP 38 HB2 0.18 0.02 -0.15 -0.04 3.23 3.24 1x1fA1 TRP 38 HB3 0.28 -0.13 -0.19 -0.04 3.23 3.15 1x1fA1 TRP 38 HD1 -0.04 0.02 -0.18 -0.04 7.22 6.97 1x1fA1 TRP 38 HE1 -0.16 0.06 -0.12 -0.04 10.20 9.95 1x1fA1 TRP 38 HE3 -1.04 -0.02 -0.11 -0.04 7.59 6.39 1x1fA1 TRP 38 HZ2 -0.15 0.05 -0.09 -0.04 7.44 7.22 1x1fA1 TRP 38 HZ3 -0.57 -0.10 -0.01 -0.04 7.13 6.41 1x1fA1 TRP 38 HH2 -0.21 0.06 -0.19 -0.04 7.19 6.81 1x1fA1 THR 39 H -0.07 0.17 0.40 -0.55 8.28 8.24 1x1fA1 THR 39 HA 0.23 0.27 0.75 -0.75 4.39 4.89 1x1fA1 THR 39 HB -0.26 0.02 0.17 -0.04 4.32 4.21 1x1fA1 THR 39 HG23 0.04 -0.02 -0.21 -0.04 1.22 0.99 1x1fA1 GLU 40 H 0.16 0.76 0.41 -0.55 8.60 9.38 1x1fA1 GLU 40 HA -0.09 0.15 1.09 -0.75 4.29 4.69 1x1fA1 GLU 40 HB2 0.28 0.04 0.12 -0.04 2.09 2.50 1x1fA1 GLU 40 HB3 0.02 0.02 -0.03 -0.04 1.99 1.96 1x1fA1 GLU 40 HG2 -0.53 -0.02 -0.43 -0.04 2.34 1.33 1x1fA1 GLU 40 HG3 0.04 0.02 -0.09 -0.04 2.34 2.26 1x1fA1 LEU 41 H -0.01 0.51 0.22 -0.55 8.37 8.54 1x1fA1 LEU 41 HA 0.23 0.12 0.72 -0.75 4.35 4.66 1x1fA1 LEU 41 HB2 -0.02 -0.04 -0.02 -0.04 1.64 1.53 1x1fA1 LEU 41 HB3 -0.09 -0.16 0.13 -0.04 1.64 1.47 1x1fA1 LEU 41 HG 0.47 -0.03 -0.17 -0.04 1.64 1.87 1x1fA1 LEU 41 HD13 0.00 0.01 -0.21 -0.04 0.93 0.69 1x1fA1 LEU 41 HD23 0.22 0.03 -0.35 -0.04 0.89 0.76 1x1fA1 ARG 42 H 0.12 0.41 0.14 -0.55 8.46 8.58 1x1fA1 ARG 42 HA -0.50 0.33 0.93 -0.75 4.34 4.34 1x1fA1 ARG 42 HB2 0.07 0.06 0.07 -0.04 1.90 2.05 1x1fA1 ARG 42 HB3 -0.18 -0.06 -0.14 -0.04 1.80 1.38 1x1fA1 ARG 42 HG2 -0.25 0.09 -0.26 -0.04 1.67 1.21 1x1fA1 ARG 42 HG3 -0.11 -0.08 -0.51 -0.04 1.67 0.93 1x1fA1 ARG 42 HD2 -0.58 -0.04 -0.08 -0.04 3.22 2.48 1x1fA1 ARG 42 HD3 -0.27 0.17 -0.17 -0.04 3.22 2.91 1x1fA1 GLY 43 H -0.78 0.39 0.12 -0.55 8.43 7.62 1x1fA1 GLY 43 HA2 0.30 0.09 0.41 -0.51 4.01 4.30 1x1fA1 GLY 43 HA3 0.07 -0.01 0.44 -0.51 4.01 3.99 1x1fA1 THR 44 H 0.08 0.09 0.42 -0.55 8.28 8.33 1x1fA1 THR 44 HA 0.10 0.18 0.60 -0.75 4.39 4.52 1x1fA1 THR 44 HB 0.03 -0.09 0.19 -0.04 4.32 4.41 1x1fA1 THR 44 HG23 0.07 0.09 -0.04 -0.04 1.22 1.30 1x1fA1 THR 45 H 0.07 0.81 0.34 -0.55 8.28 8.96 1x1fA1 THR 45 HA -0.15 0.00 0.99 -0.75 4.39 4.47 1x1fA1 THR 45 HB 0.01 -0.01 0.15 -0.04 4.32 4.43 1x1fA1 THR 45 HG23 -0.90 0.02 -0.07 -0.04 1.22 0.22 1x1fA1 LEU 46 H -0.26 0.07 -0.12 -0.55 8.37 7.52 1x1fA1 LEU 46 HA -0.02 0.22 0.68 -0.75 4.35 4.47 1x1fA1 LEU 46 HB2 -0.18 -0.09 0.01 -0.04 1.64 1.34 1x1fA1 LEU 46 HB3 -0.14 0.02 -0.13 -0.04 1.64 1.35 1x1fA1 LEU 46 HG 0.09 0.02 -0.20 -0.04 1.64 1.50 1x1fA1 LEU 46 HD13 0.10 0.00 -0.14 -0.04 0.93 0.85 1x1fA1 LEU 46 HD23 0.28 -0.00 -0.20 -0.04 0.89 0.93 1x1fA1 PHE 47 H 0.08 0.71 0.39 -0.55 8.34 8.97 1x1fA1 PHE 47 HA -0.72 0.13 1.08 -0.75 4.62 4.35 1x1fA1 PHE 47 HB2 -0.02 0.03 0.24 -0.04 3.15 3.36 1x1fA1 PHE 47 HB3 -0.25 0.01 -0.01 -0.04 3.06 2.77 1x1fA1 PHE 47 HD2 -0.67 0.09 0.02 -0.04 7.28 6.68 1x1fA1 PHE 47 HE2 -0.26 0.01 -0.01 -0.04 7.38 7.08 1x1fA1 PHE 47 HZ -0.14 -0.00 -0.04 -0.04 7.32 7.09 1x1fA1 PHE 48 H -0.52 0.76 0.45 -0.55 8.34 8.47 1x1fA1 PHE 48 HA 0.04 0.08 0.68 -0.75 4.62 4.67 1x1fA1 PHE 48 HB2 -0.18 0.05 0.04 -0.04 3.15 3.02 1x1fA1 PHE 48 HB3 -0.11 -0.01 -0.14 -0.04 3.06 2.75 1x1fA1 PHE 48 HD2 -0.13 -0.00 -0.37 -0.04 7.28 6.73 1x1fA1 PHE 48 HE2 -0.14 0.01 -0.26 -0.04 7.38 6.94 1x1fA1 PHE 48 HZ -0.12 -0.02 -0.15 -0.04 7.32 6.98 1x1fA1 TYR 49 H 0.52 0.50 0.01 -0.55 8.29 8.77 1x1fA1 TYR 49 HA 0.33 -0.02 0.98 -0.75 4.56 5.09 1x1fA1 TYR 49 HB2 0.61 0.21 0.06 -0.04 3.06 3.90 1x1fA1 TYR 49 HB3 0.38 -0.12 0.05 -0.04 2.98 3.25 1x1fA1 TYR 49 HD2 0.23 0.08 -0.25 -0.04 7.15 7.16 1x1fA1 TYR 49 HE2 0.14 0.07 -0.36 -0.04 6.85 6.66 1x1fA1 THR 50 H 0.45 0.13 0.22 -0.55 8.28 8.53 1x1fA1 THR 50 HA 0.37 0.19 1.00 -0.75 4.39 5.20 1x1fA1 THR 50 HB 0.20 0.06 0.11 -0.04 4.32 4.65 1x1fA1 THR 50 HG23 0.34 0.01 -0.10 -0.04 1.22 1.43 1x1fA1 ASP 51 H 0.27 0.18 0.22 -0.55 8.40 8.51 1x1fA1 ASP 51 HA 0.03 0.17 0.57 -0.75 4.63 4.64 1x1fA1 ASP 51 HB2 0.05 -0.11 -0.01 -0.04 2.71 2.61 1x1fA1 ASP 51 HB3 -0.01 -0.05 0.12 -0.04 2.70 2.72 1x1fA1 LYS 52 H -0.28 0.17 0.13 -0.55 8.42 7.88 1x1fA1 LYS 52 HA -0.34 0.14 0.36 -0.75 4.32 3.72 1x1fA1 LYS 52 HB2 -0.28 0.09 0.05 -0.04 1.87 1.69 1x1fA1 LYS 52 HB3 -0.58 -0.03 0.10 -0.04 1.79 1.24 1x1fA1 LYS 52 HG2 -0.16 -0.24 0.09 -0.04 1.46 1.11 1x1fA1 LYS 52 HG3 -0.16 0.08 -0.09 -0.04 1.46 1.25 1x1fA1 LYS 52 HD2 -0.36 -0.01 0.04 -0.04 1.69 1.32 1x1fA1 LYS 52 HD3 -0.17 -0.01 0.05 -0.04 1.68 1.50 1x1fA1 LYS 52 HE2 -0.11 0.01 -0.00 -0.04 2.99 2.85 1x1fA1 LYS 52 HE3 -0.15 0.04 -0.01 -0.04 2.99 2.82 1x1fA1 LYS 53 H -0.08 -0.06 -0.25 -0.55 8.42 7.47 1x1fA1 LYS 53 HA -0.05 0.11 0.34 -0.75 4.32 3.97 1x1fA1 LYS 53 HB2 -0.01 -0.08 0.02 -0.04 1.87 1.76 1x1fA1 LYS 53 HB3 -0.01 0.04 -0.05 -0.04 1.79 1.73 1x1fA1 LYS 53 HG2 -0.02 0.04 -0.01 -0.04 1.46 1.43 1x1fA1 LYS 53 HG3 -0.05 0.02 -0.02 -0.04 1.46 1.38 1x1fA1 LYS 53 HD2 -0.04 -0.12 0.03 -0.04 1.69 1.52 1x1fA1 LYS 53 HD3 -0.02 0.05 -0.00 -0.04 1.68 1.67 1x1fA1 LYS 53 HE2 -0.04 0.05 -0.01 -0.04 2.99 2.95 1x1fA1 LYS 53 HE3 -0.08 -0.03 -0.01 -0.04 2.99 2.83 1x1fA1 SER 54 H 0.04 -0.09 -0.29 -0.55 8.46 7.58 1x1fA1 SER 54 HA 0.08 -0.04 0.32 -0.75 4.49 4.09 1x1fA1 SER 54 HB2 0.22 0.04 0.18 -0.04 3.95 4.35 1x1fA1 SER 54 HB3 0.29 0.09 -0.11 -0.04 3.93 4.16 1x1fA1 ILE 55 H 0.09 -0.02 0.20 -0.55 8.25 7.97 1x1fA1 ILE 55 HA 0.06 0.26 0.81 -0.75 4.18 4.56 1x1fA1 ILE 55 HB 0.05 -0.05 0.07 -0.04 1.89 1.92 1x1fA1 ILE 55 HG12 0.01 -0.03 0.01 -0.04 1.49 1.45 1x1fA1 ILE 55 HG13 0.02 0.33 -0.08 -0.04 1.21 1.44 1x1fA1 ILE 55 HG23 0.03 -0.00 0.00 -0.04 0.93 0.92 1x1fA1 ILE 55 HD13 0.02 -0.04 0.05 -0.04 0.88 0.87 1x1fA1 ILE 56 H 0.11 -0.01 0.08 -0.55 8.25 7.88 1x1fA1 ILE 56 HA 0.04 0.16 0.79 -0.75 4.18 4.41 1x1fA1 ILE 56 HB -0.03 -0.05 0.11 -0.04 1.89 1.88 1x1fA1 ILE 56 HG12 0.02 -0.13 -0.10 -0.04 1.49 1.24 1x1fA1 ILE 56 HG13 -0.03 0.02 -0.01 -0.04 1.21 1.15 1x1fA1 ILE 56 HG23 -0.31 0.02 -0.10 -0.04 0.93 0.50 1x1fA1 ILE 56 HD13 -0.04 0.02 -0.06 -0.04 0.88 0.77 1x1fA1 TYR 57 H 0.01 0.17 0.05 -0.55 8.29 7.97 1x1fA1 TYR 57 HA -0.60 -0.09 0.36 -0.75 4.56 3.48 1x1fA1 TYR 57 HB2 -0.58 0.29 -0.05 -0.04 3.06 2.68 1x1fA1 TYR 57 HB3 -1.30 -0.01 -0.05 -0.04 2.98 1.58 1x1fA1 TYR 57 HD2 -0.02 -0.02 -0.23 -0.04 7.15 6.84 1x1fA1 TYR 57 HE2 0.06 0.00 -0.05 -0.04 6.85 6.82 1x1fA1 VAL 58 H 0.07 -0.01 0.32 -0.55 8.24 8.07 1x1fA1 VAL 58 HA 0.01 0.04 0.37 -0.75 4.13 3.80 1x1fA1 VAL 58 HB 0.17 -0.09 0.10 -0.04 2.12 2.26 1x1fA1 VAL 58 HG13 -0.07 0.03 -0.20 -0.04 0.97 0.69 1x1fA1 VAL 58 HG23 0.09 -0.00 -0.02 -0.04 0.95 0.98 1x1fA1 ASP 59 H 0.10 0.48 -0.20 -0.55 8.40 8.24 1x1fA1 ASP 59 HA 0.16 0.15 0.45 -0.75 4.63 4.64 1x1fA1 ASP 59 HB2 -0.02 -0.08 -0.37 -0.04 2.71 2.20 1x1fA1 ASP 59 HB3 0.19 -0.03 -0.17 -0.04 2.70 2.64 1x1fA1 LYS 60 H -0.11 0.28 0.21 -0.55 8.42 8.25 1x1fA1 LYS 60 HA -1.09 0.02 1.03 -0.75 4.32 3.52 1x1fA1 LYS 60 HB2 -1.43 0.14 0.11 -0.04 1.87 0.65 1x1fA1 LYS 60 HB3 -1.56 -0.06 -0.08 -0.04 1.79 0.05 1x1fA1 LYS 60 HG2 -0.23 -0.05 0.01 -0.04 1.46 1.15 1x1fA1 LYS 60 HG3 -0.43 0.04 -0.15 -0.04 1.46 0.89 1x1fA1 LYS 60 HD2 -0.99 0.04 -0.06 -0.04 1.69 0.64 1x1fA1 LYS 60 HD3 -0.73 -0.03 -0.05 -0.04 1.68 0.83 1x1fA1 LYS 60 HE2 -0.13 -0.02 -0.04 -0.04 2.99 2.75 1x1fA1 LYS 60 HE3 -0.21 0.02 -0.04 -0.04 2.99 2.72 1x1fA1 LEU 61 H -0.89 0.98 0.36 -0.55 8.37 8.27 1x1fA1 LEU 61 HA -0.18 0.23 0.94 -0.75 4.35 4.58 1x1fA1 LEU 61 HB2 -0.25 -0.01 -0.02 -0.04 1.64 1.32 1x1fA1 LEU 61 HB3 -0.07 -0.08 0.11 -0.04 1.64 1.56 1x1fA1 LEU 61 HG 0.27 0.03 -0.11 -0.04 1.64 1.79 1x1fA1 LEU 61 HD13 0.17 -0.00 -0.05 -0.04 0.93 1.00 1x1fA1 LEU 61 HD23 0.01 0.02 0.09 -0.04 0.89 0.97 1x1fA1 ASP 62 H -0.08 0.26 0.15 -0.55 8.40 8.19 1x1fA1 ASP 62 HA -0.14 0.10 0.77 -0.75 4.63 4.61 1x1fA1 ASP 62 HB2 -0.10 0.01 -0.22 -0.04 2.71 2.36 1x1fA1 ASP 62 HB3 -0.06 -0.05 0.02 -0.04 2.70 2.58 1x1fA1 ILE 63 H -0.03 0.52 0.21 -0.55 8.25 8.40 1x1fA1 ILE 63 HA -0.00 0.13 0.78 -0.75 4.18 4.34 1x1fA1 ILE 63 HB 0.02 0.03 0.15 -0.04 1.89 2.05 1x1fA1 ILE 63 HG12 0.05 -0.11 -0.15 -0.04 1.49 1.24 1x1fA1 ILE 63 HG13 0.02 0.17 -0.06 -0.04 1.21 1.30 1x1fA1 ILE 63 HG23 0.03 -0.03 -0.23 -0.04 0.93 0.65 1x1fA1 ILE 63 HD13 0.07 0.02 -0.07 -0.04 0.88 0.86 1x1fA1 VAL 64 H -0.01 0.05 0.09 -0.55 8.24 7.81 1x1fA1 VAL 64 HA 0.01 0.33 0.82 -0.75 4.13 4.54 1x1fA1 VAL 64 HB 0.00 0.06 0.15 -0.04 2.12 2.29 1x1fA1 VAL 64 HG13 -0.01 -0.05 0.06 -0.04 0.97 0.92 1x1fA1 VAL 64 HG23 0.01 0.03 0.01 -0.04 0.95 0.96 1x1fA1 ASP 65 H -0.01 -0.04 -0.03 -0.55 8.40 7.78 1x1fA1 ASP 65 HA 0.00 0.29 0.72 -0.75 4.63 4.89 1x1fA1 ASP 65 HB2 -0.01 -0.09 0.07 -0.04 2.71 2.65 1x1fA1 ASP 65 HB3 -0.00 -0.05 0.09 -0.04 2.70 2.69 1x1fA1 LEU 66 H 0.00 0.08 -0.84 -0.55 8.37 7.06 1x1fA1 LEU 66 HA 0.01 0.01 0.38 -0.75 4.35 3.99 1x1fA1 LEU 66 HB2 0.01 0.00 0.02 -0.04 1.64 1.63 1x1fA1 LEU 66 HB3 0.00 0.09 -0.06 -0.04 1.64 1.63 1x1fA1 LEU 66 HG 0.00 -0.08 0.06 -0.04 1.64 1.59 1x1fA1 LEU 66 HD13 0.01 -0.05 -0.00 -0.04 0.93 0.84 1x1fA1 LEU 66 HD23 -0.01 -0.03 -0.26 -0.04 0.89 0.55 1x1fA1 THR 67 H 0.01 0.91 0.45 -0.55 8.28 9.10 1x1fA1 THR 67 HA 0.00 0.19 0.71 -0.75 4.39 4.53 1x1fA1 THR 67 HB 0.01 -0.04 -0.28 -0.04 4.32 3.97 1x1fA1 THR 67 HG23 0.00 -0.02 -0.20 -0.04 1.22 0.96 1x1fA1 CYS 68 H 0.00 0.30 0.21 -0.55 8.50 8.46 1x1fA1 CYS 68 HA -0.01 0.10 0.22 -0.75 4.58 4.14 1x1fA1 CYS 68 HB2 0.00 -0.03 -0.44 -0.04 2.97 2.46 1x1fA1 CYS 68 HB3 0.00 -0.07 0.01 -0.04 2.97 2.87 1x1fA1 LEU 69 H -0.01 0.26 0.15 -0.55 8.37 8.23 1x1fA1 LEU 69 HA 0.02 0.26 1.06 -0.75 4.35 4.94 1x1fA1 LEU 69 HB2 -0.07 0.02 -0.15 -0.04 1.64 1.41 1x1fA1 LEU 69 HB3 -0.06 -0.01 0.05 -0.04 1.64 1.58 1x1fA1 LEU 69 HG 0.02 0.07 -0.01 -0.04 1.64 1.68 1x1fA1 LEU 69 HD13 -0.46 -0.02 -0.14 -0.04 0.93 0.27 1x1fA1 LEU 69 HD23 -0.15 -0.01 -0.19 -0.04 0.89 0.51 1x1fA1 THR 70 H 0.07 0.37 0.30 -0.55 8.28 8.47 1x1fA1 THR 70 HA 0.04 0.22 0.93 -0.75 4.39 4.83 1x1fA1 THR 70 HB 0.05 0.05 0.08 -0.04 4.32 4.46 1x1fA1 THR 70 HG23 0.03 0.00 -0.13 -0.04 1.22 1.09 1x1fA1 GLU 71 H 0.05 0.22 0.23 -0.55 8.60 8.56 1x1fA1 GLU 71 HA 0.12 0.31 1.17 -0.75 4.29 5.14 1x1fA1 GLU 71 HB2 0.06 -0.02 0.06 -0.04 2.09 2.14 1x1fA1 GLU 71 HB3 0.06 0.03 -0.06 -0.04 1.99 1.98 1x1fA1 GLU 71 HG2 0.18 0.08 -0.05 -0.04 2.34 2.51 1x1fA1 GLU 71 HG3 0.09 0.01 -0.22 -0.04 2.34 2.18 1x1fA1 GLN 72 H 0.05 0.63 0.28 -0.55 8.47 8.88 1x1fA1 GLN 72 HA 0.03 0.14 1.05 -0.75 4.36 4.82 1x1fA1 GLN 72 HB2 0.02 0.07 0.03 -0.04 2.15 2.22 1x1fA1 GLN 72 HB3 0.02 -0.04 -0.08 -0.04 2.02 1.88 1x1fA1 GLN 72 HG2 0.02 -0.01 -0.07 -0.04 2.40 2.30 1x1fA1 GLN 72 HG3 0.03 0.05 -0.02 -0.04 2.39 2.40 1x1fA1 GLN 72 HE21 0.03 0.07 -0.18 -0.04 6.97 6.86 1x1fA1 GLN 72 HE22 0.05 -0.06 -0.21 -0.04 7.69 7.42 1x1fA1 ASN 73 H 0.02 0.15 0.09 -0.55 8.53 8.25 1x1fA1 ASN 73 HA 0.02 0.07 0.31 -0.75 4.76 4.40 1x1fA1 ASN 73 HB2 0.01 -0.06 0.16 -0.04 2.88 2.96 1x1fA1 ASN 73 HB3 0.01 -0.00 -0.09 -0.04 2.79 2.67 1x1fA1 ASN 73 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 1x1fA1 ASN 73 HD22 0.01 0.03 -0.00 -0.04 7.74 7.73 1x1fA1 SER 74 H 0.01 0.01 -0.10 -0.55 8.46 7.83 1x1fA1 SER 74 HA 0.01 -0.03 0.30 -0.75 4.49 4.01 1x1fA1 SER 74 HB2 -0.00 0.26 -0.32 -0.04 3.95 3.85 1x1fA1 SER 74 HB3 -0.00 -0.04 0.06 -0.04 3.93 3.91 1x1fA1 THR 75 H 0.01 0.08 -0.00 -0.55 8.28 7.81 1x1fA1 THR 75 HA 0.00 0.14 0.56 -0.75 4.39 4.34 1x1fA1 THR 75 HB 0.00 0.04 0.03 -0.04 4.32 4.35 1x1fA1 THR 75 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.11 1x1fA1 GLU 76 H -0.00 0.27 0.10 -0.55 8.60 8.43 1x1fA1 GLU 76 HA -0.00 0.08 0.46 -0.75 4.29 4.07 1x1fA1 GLU 76 HB2 -0.00 0.03 -0.48 -0.04 2.09 1.59 1x1fA1 GLU 76 HB3 -0.01 -0.03 -0.04 -0.04 1.99 1.87 1x1fA1 GLU 76 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.29 1x1fA1 GLU 76 HG3 0.00 0.05 0.09 -0.04 2.34 2.44 1x1fA1 LYS 77 H -0.01 0.32 0.18 -0.55 8.42 8.36 1x1fA1 LYS 77 HA -0.00 0.18 0.95 -0.75 4.32 4.69 1x1fA1 LYS 77 HB2 -0.02 -0.02 -0.04 -0.04 1.87 1.75 1x1fA1 LYS 77 HB3 -0.02 -0.01 -0.11 -0.04 1.79 1.61 1x1fA1 LYS 77 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.39 1x1fA1 LYS 77 HG3 -0.01 -0.02 0.11 -0.04 1.46 1.50 1x1fA1 LYS 77 HD2 -0.01 0.13 -0.02 -0.04 1.69 1.75 1x1fA1 LYS 77 HD3 -0.01 -0.08 -0.29 -0.04 1.68 1.25 1x1fA1 LYS 77 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1x1fA1 LYS 77 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1x1fA1 ASN 78 H 0.00 0.17 0.11 -0.55 8.53 8.26 1x1fA1 ASN 78 HA 0.00 0.20 0.61 -0.75 4.76 4.82 1x1fA1 ASN 78 HB2 0.01 -0.01 0.23 -0.04 2.88 3.07 1x1fA1 ASN 78 HB3 0.01 -0.05 0.20 -0.04 2.79 2.91 1x1fA1 ASN 78 HD21 0.00 -0.05 -0.02 -0.04 7.03 6.92 1x1fA1 ASN 78 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 1x1fA1 CYS 79 H -0.01 0.57 0.28 -0.55 8.50 8.80 1x1fA1 CYS 79 HA 0.01 -0.00 0.75 -0.75 4.58 4.59 1x1fA1 CYS 79 HB2 -0.04 0.10 -0.18 -0.04 2.97 2.80 1x1fA1 CYS 79 HB3 -0.06 -0.03 -0.14 -0.04 2.97 2.71 1x1fA1 ALA 80 H -0.01 0.07 -0.03 -0.55 8.40 7.89 1x1fA1 ALA 80 HA 0.03 0.23 0.87 -0.75 4.34 4.72 1x1fA1 ALA 80 HB3 0.13 -0.00 0.06 -0.04 1.41 1.56 1x1fA1 LYS 81 H -0.02 0.30 0.15 -0.55 8.42 8.30 1x1fA1 LYS 81 HA -0.40 0.22 1.02 -0.75 4.32 4.41 1x1fA1 LYS 81 HB2 -0.06 0.12 0.06 -0.04 1.87 1.95 1x1fA1 LYS 81 HB3 -0.06 -0.03 0.02 -0.04 1.79 1.69 1x1fA1 LYS 81 HG2 -0.20 0.10 0.09 -0.04 1.46 1.40 1x1fA1 LYS 81 HG3 -0.20 -0.03 -0.27 -0.04 1.46 0.92 1x1fA1 LYS 81 HD2 -0.05 0.04 -0.07 -0.04 1.69 1.57 1x1fA1 LYS 81 HD3 -0.06 -0.02 -0.06 -0.04 1.68 1.50 1x1fA1 LYS 81 HE2 -0.18 -0.03 -0.12 -0.04 2.99 2.62 1x1fA1 LYS 81 HE3 -0.08 0.04 -0.11 -0.04 2.99 2.79 1x1fA1 PHE 82 H -0.82 0.34 0.20 -0.55 8.34 7.51 1x1fA1 PHE 82 HA 0.03 0.19 1.00 -0.75 4.62 5.09 1x1fA1 PHE 82 HB2 0.03 0.04 0.03 -0.04 3.15 3.22 1x1fA1 PHE 82 HB3 0.03 -0.02 -0.06 -0.04 3.06 2.97 1x1fA1 PHE 82 HD2 0.04 0.00 -0.29 -0.04 7.28 6.99 1x1fA1 PHE 82 HE2 0.06 -0.03 -0.13 -0.04 7.38 7.23 1x1fA1 PHE 82 HZ 0.12 -0.04 -0.12 -0.04 7.32 7.24 1x1fA1 THR 83 H 0.18 0.26 0.20 -0.55 8.28 8.37 1x1fA1 THR 83 HA 0.13 0.21 1.11 -0.75 4.39 5.09 1x1fA1 THR 83 HB 0.07 -0.06 0.04 -0.04 4.32 4.33 1x1fA1 THR 83 HG23 0.04 0.01 -0.24 -0.04 1.22 0.99 1x1fA1 LEU 84 H 0.10 0.77 0.36 -0.55 8.37 9.05 1x1fA1 LEU 84 HA 0.06 0.14 0.78 -0.75 4.35 4.58 1x1fA1 LEU 84 HB2 0.06 -0.01 0.23 -0.04 1.64 1.87 1x1fA1 LEU 84 HB3 0.04 0.05 0.04 -0.04 1.64 1.73 1x1fA1 LEU 84 HG 0.09 -0.02 -0.06 -0.04 1.64 1.61 1x1fA1 LEU 84 HD13 0.02 0.02 -0.07 -0.04 0.93 0.85 1x1fA1 LEU 84 HD23 0.27 0.00 -0.19 -0.04 0.89 0.93 1x1fA1 VAL 85 H 0.03 0.54 0.37 -0.55 8.24 8.64 1x1fA1 VAL 85 HA 0.02 0.02 0.66 -0.75 4.13 4.08 1x1fA1 VAL 85 HB 0.01 -0.02 0.11 -0.04 2.12 2.18 1x1fA1 VAL 85 HG13 0.01 0.01 -0.14 -0.04 0.97 0.81 1x1fA1 VAL 85 HG23 0.03 0.01 -0.13 -0.04 0.95 0.82 1x1fA1 LEU 86 H 0.01 0.20 0.09 -0.55 8.37 8.13 1x1fA1 LEU 86 HA 0.01 0.23 0.92 -0.75 4.35 4.75 1x1fA1 LEU 86 HB2 0.01 -0.03 0.16 -0.04 1.64 1.74 1x1fA1 LEU 86 HB3 0.00 0.01 0.10 -0.04 1.64 1.70 1x1fA1 LEU 86 HG 0.02 -0.08 -0.45 -0.04 1.64 1.09 1x1fA1 LEU 86 HD13 0.01 -0.02 0.10 -0.04 0.93 0.98 1x1fA1 LEU 86 HD23 0.01 0.05 -0.05 -0.04 0.89 0.85 1x1fA1 PRO 87 HA 0.00 0.12 0.45 -0.51 4.44 4.50 1x1fA1 PRO 87 HB2 0.00 0.02 0.08 -0.04 2.28 2.33 1x1fA1 PRO 87 HB3 0.00 0.05 0.09 -0.04 2.02 2.13 1x1fA1 PRO 87 HG2 -0.00 -0.02 0.02 -0.04 2.03 1.98 1x1fA1 PRO 87 HG3 0.00 0.21 0.08 -0.04 2.03 2.29 1x1fA1 PRO 87 HD2 -0.00 -0.01 0.11 -0.04 3.68 3.74 1x1fA1 PRO 87 HD3 0.00 0.40 0.11 -0.04 3.65 4.13 1x1fA1 LYS 88 H 0.00 -0.10 -0.62 -0.55 8.42 7.15 1x1fA1 LYS 88 HA 0.00 0.24 0.94 -0.75 4.32 4.75 1x1fA1 LYS 88 HB2 -0.00 -0.05 0.08 -0.04 1.87 1.85 1x1fA1 LYS 88 HB3 -0.00 0.02 -0.02 -0.04 1.79 1.75 1x1fA1 LYS 88 HG2 -0.00 0.12 -0.25 -0.04 1.46 1.29 1x1fA1 LYS 88 HG3 -0.00 -0.02 -0.09 -0.04 1.46 1.30 1x1fA1 LYS 88 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 1x1fA1 LYS 88 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 1x1fA1 LYS 88 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.94 1x1fA1 LYS 88 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.90 1x1fA1 GLU 89 H 0.00 0.14 0.10 -0.55 8.60 8.30 1x1fA1 GLU 89 HA 0.01 0.14 0.60 -0.75 4.29 4.28 1x1fA1 GLU 89 HB2 0.01 0.11 0.06 -0.04 2.09 2.22 1x1fA1 GLU 89 HB3 0.01 -0.06 -0.11 -0.04 1.99 1.78 1x1fA1 GLU 89 HG2 0.01 0.03 -0.40 -0.04 2.34 1.95 1x1fA1 GLU 89 HG3 0.01 -0.10 0.14 -0.04 2.34 2.35 1x1fA1 GLU 90 H 0.01 0.12 0.19 -0.55 8.60 8.37 1x1fA1 GLU 90 HA 0.02 0.31 0.95 -0.75 4.29 4.81 1x1fA1 GLU 90 HB2 0.01 -0.04 0.05 -0.04 2.09 2.06 1x1fA1 GLU 90 HB3 0.02 0.01 -0.01 -0.04 1.99 1.97 1x1fA1 GLU 90 HG2 0.02 -0.00 -0.02 -0.04 2.34 2.30 1x1fA1 GLU 90 HG3 0.01 -0.04 -0.04 -0.04 2.34 2.22 1x1fA1 VAL 91 H 0.03 0.49 0.35 -0.55 8.24 8.56 1x1fA1 VAL 91 HA -0.01 0.09 0.94 -0.75 4.13 4.39 1x1fA1 VAL 91 HB 0.03 -0.01 0.09 -0.04 2.12 2.19 1x1fA1 VAL 91 HG13 -0.03 0.02 -0.00 -0.04 0.97 0.93 1x1fA1 VAL 91 HG23 0.02 -0.00 -0.24 -0.04 0.95 0.69 1x1fA1 GLN 92 H -0.08 0.71 0.44 -0.55 8.47 8.99 1x1fA1 GLN 92 HA 0.01 0.09 0.91 -0.75 4.36 4.62 1x1fA1 GLN 92 HB2 -0.23 0.01 0.02 -0.04 2.15 1.91 1x1fA1 GLN 92 HB3 -0.10 0.03 -0.05 -0.04 2.02 1.86 1x1fA1 GLN 92 HG2 -0.01 0.02 -0.08 -0.04 2.40 2.29 1x1fA1 GLN 92 HG3 -0.05 -0.06 -0.15 -0.04 2.39 2.09 1x1fA1 GLN 92 HE21 0.03 0.04 -0.11 -0.04 6.97 6.90 1x1fA1 GLN 92 HE22 -0.04 0.01 -0.11 -0.04 7.69 7.51 1x1fA1 LEU 93 H 0.02 0.43 0.37 -0.55 8.37 8.63 1x1fA1 LEU 93 HA -0.02 0.26 0.97 -0.75 4.35 4.80 1x1fA1 LEU 93 HB2 0.18 -0.00 -0.04 -0.04 1.64 1.74 1x1fA1 LEU 93 HB3 0.00 -0.06 -0.03 -0.04 1.64 1.52 1x1fA1 LEU 93 HG -0.11 0.11 0.13 -0.04 1.64 1.73 1x1fA1 LEU 93 HD13 0.04 -0.02 -0.22 -0.04 0.93 0.69 1x1fA1 LEU 93 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.76 1x1fA1 LYS 94 H -0.20 0.58 0.38 -0.55 8.42 8.64 1x1fA1 LYS 94 HA -0.44 0.15 0.74 -0.75 4.32 4.03 1x1fA1 LYS 94 HB2 -0.86 0.00 -0.30 -0.04 1.87 0.67 1x1fA1 LYS 94 HB3 -0.81 -0.00 -0.05 -0.04 1.79 0.89 1x1fA1 LYS 94 HG2 -0.35 -0.03 0.18 -0.04 1.46 1.23 1x1fA1 LYS 94 HG3 -0.54 -0.03 -0.00 -0.04 1.46 0.84 1x1fA1 LYS 94 HD2 -0.33 0.10 -0.06 -0.04 1.69 1.35 1x1fA1 LYS 94 HD3 -0.23 -0.01 0.01 -0.04 1.68 1.40 1x1fA1 LYS 94 HE2 -0.79 -0.06 -0.07 -0.04 2.99 2.03 1x1fA1 LYS 94 HE3 -0.38 -0.00 -0.07 -0.04 2.99 2.50 1x1fA1 THR 95 H -0.20 0.21 0.16 -0.55 8.28 7.89 1x1fA1 THR 95 HA -0.05 0.24 0.97 -0.75 4.39 4.80 1x1fA1 THR 95 HB 0.19 -0.20 0.20 -0.04 4.32 4.47 1x1fA1 THR 95 HG23 0.13 0.06 -0.27 -0.04 1.22 1.10 1x1fA1 GLU 96 H 0.12 0.02 0.22 -0.55 8.60 8.42 1x1fA1 GLU 96 HA 0.02 0.27 0.84 -0.75 4.29 4.67 1x1fA1 GLU 96 HB2 0.15 -0.10 0.19 -0.04 2.09 2.29 1x1fA1 GLU 96 HB3 0.09 0.02 0.04 -0.04 1.99 2.10 1x1fA1 GLU 96 HG2 0.09 0.07 -0.02 -0.04 2.34 2.44 1x1fA1 GLU 96 HG3 0.18 0.12 0.00 -0.04 2.34 2.61 1x1fA1 ASN 97 H 0.10 0.01 0.23 -0.55 8.53 8.32 1x1fA1 ASN 97 HA 0.03 0.36 0.81 -0.75 4.76 5.21 1x1fA1 ASN 97 HB2 0.09 -0.10 0.06 -0.04 2.88 2.88 1x1fA1 ASN 97 HB3 0.06 -0.09 0.18 -0.04 2.79 2.90 1x1fA1 ASN 97 HD21 0.08 -0.14 -0.16 -0.04 7.03 6.77 1x1fA1 ASN 97 HD22 0.05 0.10 -0.08 -0.04 7.74 7.77 1x1fA1 THR 98 H 0.04 0.37 0.22 -0.55 8.28 8.37 1x1fA1 THR 98 HA 0.06 -0.02 0.41 -0.75 4.39 4.09 1x1fA1 THR 98 HB 0.03 0.24 0.16 -0.04 4.32 4.72 1x1fA1 THR 98 HG23 0.04 -0.02 -0.12 -0.04 1.22 1.08 1x1fA1 GLU 99 H 0.07 0.09 -0.21 -0.55 8.60 8.01 1x1fA1 GLU 99 HA 0.06 0.11 0.31 -0.75 4.29 4.02 1x1fA1 GLU 99 HB2 0.10 -0.11 0.10 -0.04 2.09 2.14 1x1fA1 GLU 99 HB3 0.07 0.08 -0.01 -0.04 1.99 2.10 1x1fA1 GLU 99 HG2 0.05 -0.06 0.05 -0.04 2.34 2.34 1x1fA1 GLU 99 HG3 0.06 0.06 0.04 -0.04 2.34 2.45 1x1fA1 SER 100 H 0.16 0.06 -0.06 -0.55 8.46 8.08 1x1fA1 SER 100 HA 0.31 0.09 0.33 -0.75 4.49 4.46 1x1fA1 SER 100 HB2 0.25 -0.16 0.22 -0.04 3.95 4.23 1x1fA1 SER 100 HB3 0.52 0.09 0.02 -0.04 3.93 4.51 1x1fA1 GLY 101 H 0.21 0.38 -0.26 -0.55 8.43 8.21 1x1fA1 GLY 101 HA2 0.42 0.01 0.32 -0.51 4.01 4.25 1x1fA1 GLY 101 HA3 0.23 0.05 0.33 -0.51 4.01 4.10 1x1fA1 GLU 102 H 0.13 0.62 0.07 -0.55 8.60 8.88 1x1fA1 GLU 102 HA 0.08 -0.01 0.31 -0.75 4.29 3.91 1x1fA1 GLU 102 HB2 0.04 0.18 0.16 -0.04 2.09 2.43 1x1fA1 GLU 102 HB3 -0.02 -0.07 -0.05 -0.04 1.99 1.82 1x1fA1 GLU 102 HG2 0.04 0.03 0.05 -0.04 2.34 2.43 1x1fA1 GLU 102 HG3 0.02 0.02 0.01 -0.04 2.34 2.34 1x1fA1 GLU 103 H 0.08 0.42 -0.60 -0.55 8.60 7.95 1x1fA1 GLU 103 HA -0.34 -0.03 0.41 -0.75 4.29 3.57 1x1fA1 GLU 103 HB2 0.00 0.05 0.18 -0.04 2.09 2.28 1x1fA1 GLU 103 HB3 -0.56 -0.02 0.05 -0.04 1.99 1.42 1x1fA1 GLU 103 HG2 -0.71 0.01 0.02 -0.04 2.34 1.62 1x1fA1 GLU 103 HG3 -0.26 -0.07 -0.02 -0.04 2.34 1.95 1x1fA1 TRP 104 H 0.39 0.64 0.16 -0.55 7.97 8.61 1x1fA1 TRP 104 HA 0.30 -0.00 0.32 -0.75 4.62 4.48 1x1fA1 TRP 104 HB2 0.35 0.02 0.13 -0.04 3.23 3.69 1x1fA1 TRP 104 HB3 0.28 -0.00 -0.08 -0.04 3.23 3.38 1x1fA1 TRP 104 HD1 0.34 -0.05 -0.18 -0.04 7.22 7.28 1x1fA1 TRP 104 HE1 0.05 -0.02 -0.19 -0.04 10.20 10.00 1x1fA1 TRP 104 HE3 0.22 0.01 -0.13 -0.04 7.59 7.64 1x1fA1 TRP 104 HZ2 -0.41 0.16 -0.09 -0.04 7.44 7.07 1x1fA1 TRP 104 HZ3 0.08 -0.00 -0.24 -0.04 7.13 6.92 1x1fA1 TRP 104 HH2 -0.16 -0.02 -0.49 -0.04 7.19 6.49 1x1fA1 ARG 105 H 0.31 0.52 -0.03 -0.55 8.46 8.71 1x1fA1 ARG 105 HA -0.35 -0.01 0.22 -0.75 4.34 3.45 1x1fA1 ARG 105 HB2 0.09 0.05 -0.11 -0.04 1.90 1.89 1x1fA1 ARG 105 HB3 -0.04 0.04 -0.06 -0.04 1.80 1.69 1x1fA1 ARG 105 HG2 -0.34 0.00 -0.07 -0.04 1.67 1.22 1x1fA1 ARG 105 HG3 -0.94 -0.03 -0.10 -0.04 1.67 0.56 1x1fA1 ARG 105 HD2 0.00 0.02 -0.13 -0.04 3.22 3.07 1x1fA1 ARG 105 HD3 0.10 -0.06 -0.13 -0.04 3.22 3.09 1x1fA1 GLY 106 H -0.05 0.56 -0.30 -0.55 8.43 8.09 1x1fA1 GLY 106 HA2 -0.10 -0.04 0.38 -0.51 4.01 3.73 1x1fA1 GLY 106 HA3 -0.18 0.05 0.34 -0.51 4.01 3.71 1x1fA1 PHE 107 H -0.12 0.93 0.10 -0.55 8.34 8.69 1x1fA1 PHE 107 HA -0.16 -0.03 0.35 -0.75 4.62 4.04 1x1fA1 PHE 107 HB2 -0.22 0.18 0.21 -0.04 3.15 3.28 1x1fA1 PHE 107 HB3 -0.08 -0.07 -0.11 -0.04 3.06 2.76 1x1fA1 PHE 107 HD2 -0.77 -0.02 -0.15 -0.04 7.28 6.29 1x1fA1 PHE 107 HE2 -0.80 -0.04 -0.11 -0.04 7.38 6.38 1x1fA1 PHE 107 HZ -0.20 0.02 0.03 -0.04 7.32 7.12 1x1fA1 ILE 108 H 0.15 1.00 -0.23 -0.55 8.25 8.62 1x1fA1 ILE 108 HA 0.13 0.04 0.37 -0.75 4.18 3.96 1x1fA1 ILE 108 HB 0.02 0.11 0.01 -0.04 1.89 1.99 1x1fA1 ILE 108 HG12 0.18 -0.05 -0.14 -0.04 1.49 1.44 1x1fA1 ILE 108 HG13 0.28 -0.02 -0.14 -0.04 1.21 1.29 1x1fA1 ILE 108 HG23 -0.00 -0.02 -0.22 -0.04 0.93 0.65 1x1fA1 ILE 108 HD13 0.48 -0.04 -0.34 -0.04 0.88 0.94 1x1fA1 LEU 109 H -0.03 0.83 0.09 -0.55 8.37 8.72 1x1fA1 LEU 109 HA -0.03 -0.04 0.29 -0.75 4.35 3.81 1x1fA1 LEU 109 HB2 -0.07 0.13 0.16 -0.04 1.64 1.82 1x1fA1 LEU 109 HB3 -0.06 -0.09 0.01 -0.04 1.64 1.47 1x1fA1 LEU 109 HG -0.09 0.06 0.04 -0.04 1.64 1.60 1x1fA1 LEU 109 HD13 -0.07 -0.04 -0.11 -0.04 0.93 0.66 1x1fA1 LEU 109 HD23 -0.05 -0.02 -0.02 -0.04 0.89 0.76 1x1fA1 THR 110 H -0.01 0.31 -0.97 -0.55 8.28 7.06 1x1fA1 THR 110 HA -0.06 0.20 0.69 -0.75 4.39 4.46 1x1fA1 THR 110 HB -0.00 0.19 0.19 -0.04 4.32 4.66 1x1fA1 THR 110 HG23 -0.10 -0.08 0.08 -0.04 1.22 1.07 1x1fA1 VAL 111 H 0.03 0.43 0.13 -0.55 8.24 8.28 1x1fA1 VAL 111 HA 0.00 0.11 0.72 -0.75 4.13 4.20 1x1fA1 VAL 111 HB 0.11 0.14 0.31 -0.04 2.12 2.64 1x1fA1 VAL 111 HG13 0.02 0.02 -0.05 -0.04 0.97 0.92 1x1fA1 VAL 111 HG23 0.11 0.01 -0.00 -0.04 0.95 1.03 1x1fA1 THR 112 H -0.00 -0.06 -0.88 -0.55 8.28 6.79 1x1fA1 THR 112 HA 0.01 0.20 0.76 -0.75 4.39 4.61 1x1fA1 THR 112 HB -0.00 -0.04 -0.10 -0.04 4.32 4.14 1x1fA1 THR 112 HG23 0.02 0.06 -0.23 -0.04 1.22 1.03 1x1fA1 GLU 113 H -0.02 0.53 0.10 -0.55 8.60 8.66 1x1fA1 GLU 113 HA -0.01 0.17 0.62 -0.75 4.29 4.31 1x1fA1 GLU 113 HB2 -0.03 0.06 0.08 -0.04 2.09 2.15 1x1fA1 GLU 113 HB3 -0.02 -0.06 0.09 -0.04 1.99 1.95 1x1fA1 GLU 113 HG2 -0.02 -0.01 -0.10 -0.04 2.34 2.18 1x1fA1 GLU 113 HG3 -0.03 0.06 0.12 -0.04 2.34 2.45 1x1fA1 LEU 114 H -0.02 0.08 -0.24 -0.55 8.37 7.65 1x1fA1 LEU 114 HA -0.02 0.12 0.31 -0.75 4.35 4.01 1x1fA1 LEU 114 HB2 -0.01 0.13 -0.45 -0.04 1.64 1.28 1x1fA1 LEU 114 HB3 -0.01 -0.07 0.21 -0.04 1.64 1.73 1x1fA1 LEU 114 HG 0.00 -0.02 -0.08 -0.04 1.64 1.50 1x1fA1 LEU 114 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 1x1fA1 LEU 114 HD23 0.00 0.04 -0.20 -0.04 0.89 0.69 1x1fA1 SER 115 H -0.04 0.07 -0.24 -0.55 8.46 7.69 1x1fA1 SER 115 HA -0.05 0.18 0.73 -0.75 4.49 4.59 1x1fA1 SER 115 HB2 -0.03 0.16 -0.26 -0.04 3.95 3.77 1x1fA1 SER 115 HB3 -0.05 -0.07 -0.02 -0.04 3.93 3.74 1x1fA1 VAL 116 H -0.10 0.21 0.07 -0.55 8.24 7.87 1x1fA1 VAL 116 HA -0.16 0.25 0.79 -0.75 4.13 4.25 1x1fA1 VAL 116 HB -0.35 -0.05 -0.03 -0.04 2.12 1.66 1x1fA1 VAL 116 HG13 -0.34 -0.00 -0.21 -0.04 0.97 0.37 1x1fA1 VAL 116 HG23 -0.44 -0.01 -0.48 -0.04 0.95 -0.03 1x1fA1 PRO 117 HA -0.07 0.07 0.54 -0.51 4.44 4.48 1x1fA1 PRO 117 HB2 -0.07 -0.06 -0.11 -0.04 2.28 2.00 1x1fA1 PRO 117 HB3 -0.07 0.08 0.01 -0.04 2.02 2.01 1x1fA1 PRO 117 HG2 -0.12 -0.06 0.06 -0.04 2.03 1.87 1x1fA1 PRO 117 HG3 -0.09 0.11 0.03 -0.04 2.03 2.04 1x1fA1 PRO 117 HD2 -0.16 0.06 0.12 -0.04 3.68 3.67 1x1fA1 PRO 117 HD3 -0.11 0.27 -0.01 -0.04 3.65 3.76 1x1fA1 GLN 118 H -0.05 0.20 0.17 -0.55 8.47 8.24 1x1fA1 GLN 118 HA -0.05 0.20 0.76 -0.75 4.36 4.51 1x1fA1 GLN 118 HB2 -0.03 0.03 0.11 -0.04 2.15 2.21 1x1fA1 GLN 118 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 1x1fA1 GLN 118 HG2 -0.04 0.04 -0.13 -0.04 2.40 2.23 1x1fA1 GLN 118 HG3 -0.01 0.02 -0.01 -0.04 2.39 2.35 1x1fA1 GLN 118 HE21 -0.00 0.01 0.00 -0.04 6.97 6.94 1x1fA1 GLN 118 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64 1x1fA1 ASN 119 H -0.04 0.03 -0.28 -0.55 8.53 7.70 1x1fA1 ASN 119 HA -0.02 0.28 0.91 -0.75 4.76 5.18 1x1fA1 ASN 119 HB2 -0.03 -0.03 0.12 -0.04 2.88 2.90 1x1fA1 ASN 119 HB3 -0.02 0.02 0.17 -0.04 2.79 2.93 1x1fA1 ASN 119 HD21 -0.02 -0.04 0.00 -0.04 7.03 6.93 1x1fA1 ASN 119 HD22 -0.02 0.05 -0.04 -0.04 7.74 7.69 1x1fA1 VAL 120 H -0.04 0.26 -0.40 -0.55 8.24 7.51 1x1fA1 VAL 120 HA -0.03 0.22 0.84 -0.75 4.13 4.41 1x1fA1 VAL 120 HB -0.07 -0.33 0.14 -0.04 2.12 1.82 1x1fA1 VAL 120 HG13 -0.07 0.06 -0.14 -0.04 0.97 0.77 1x1fA1 VAL 120 HG23 -0.08 0.06 -0.17 -0.04 0.95 0.72 1x1fA1 SER 121 H -0.04 0.03 0.15 -0.55 8.46 8.06 1x1fA1 SER 121 HA -0.02 0.31 0.95 -0.75 4.49 4.98 1x1fA1 SER 121 HB2 -0.01 -0.04 -0.03 -0.04 3.95 3.83 1x1fA1 SER 121 HB3 -0.01 -0.04 -0.01 -0.04 3.93 3.83 1x1fA1 LEU 122 H -0.06 -0.08 0.03 -0.55 8.37 7.71 1x1fA1 LEU 122 HA -0.06 0.05 0.33 -0.75 4.35 3.92 1x1fA1 LEU 122 HB2 -0.12 0.01 0.06 -0.04 1.64 1.56 1x1fA1 LEU 122 HB3 -0.12 0.04 0.05 -0.04 1.64 1.57 1x1fA1 LEU 122 HG -0.15 -0.10 0.04 -0.04 1.64 1.40 1x1fA1 LEU 122 HD13 -0.08 -0.01 -0.09 -0.04 0.93 0.71 1x1fA1 LEU 122 HD23 -0.32 0.03 -0.11 -0.04 0.89 0.45 1x1fA1 LEU 123 H -0.07 -0.02 0.17 -0.55 8.37 7.91 1x1fA1 LEU 123 HA -0.03 0.40 0.89 -0.75 4.35 4.86 1x1fA1 LEU 123 HB2 -0.03 -0.25 0.15 -0.04 1.64 1.47 1x1fA1 LEU 123 HB3 -0.02 0.14 0.17 -0.04 1.64 1.90 1x1fA1 LEU 123 HG -0.03 -0.13 0.08 -0.04 1.64 1.51 1x1fA1 LEU 123 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 1x1fA1 LEU 123 HD23 -0.01 0.08 -0.15 -0.04 0.89 0.76 1x1fA1 PRO 124 HA -0.02 0.15 0.54 -0.51 4.44 4.60 1x1fA1 PRO 124 HB2 -0.01 0.07 0.02 -0.04 2.28 2.32 1x1fA1 PRO 124 HB3 -0.01 0.10 0.10 -0.04 2.02 2.16 1x1fA1 PRO 124 HG2 -0.01 0.06 0.07 -0.04 2.03 2.11 1x1fA1 PRO 124 HG3 -0.01 0.12 0.09 -0.04 2.03 2.18 1x1fA1 PRO 124 HD2 -0.02 0.06 0.24 -0.04 3.68 3.92 1x1fA1 PRO 124 HD3 -0.02 0.24 0.24 -0.04 3.65 4.07 1x1fA1 GLY 125 H -0.02 0.10 -0.13 -0.55 8.43 7.83 1x1fA1 GLY 125 HA2 -0.01 0.20 0.58 -0.51 4.01 4.27 1x1fA1 GLY 125 HA3 -0.01 0.08 0.27 -0.51 4.01 3.83 1x1fA1 GLN 126 H -0.06 -0.01 -0.36 -0.55 8.47 7.50 1x1fA1 GLN 126 HA -0.10 0.25 0.78 -0.75 4.36 4.55 1x1fA1 GLN 126 HB2 -0.12 -0.14 0.14 -0.04 2.15 1.99 1x1fA1 GLN 126 HB3 -0.22 0.08 0.02 -0.04 2.02 1.86 1x1fA1 GLN 126 HG2 -0.05 -0.06 -0.15 -0.04 2.40 2.10 1x1fA1 GLN 126 HG3 -0.06 -0.03 0.03 -0.04 2.39 2.29 1x1fA1 GLN 126 HE21 -0.07 -0.04 -0.02 -0.04 6.97 6.80 1x1fA1 GLN 126 HE22 -0.03 0.02 -0.02 -0.04 7.69 7.62 1x1fA1 VAL 127 H -0.09 0.53 0.03 -0.55 8.24 8.16 1x1fA1 VAL 127 HA -0.18 0.05 0.34 -0.75 4.13 3.58 1x1fA1 VAL 127 HB -0.04 -0.00 0.13 -0.04 2.12 2.18 1x1fA1 VAL 127 HG13 0.01 0.02 -0.21 -0.04 0.97 0.75 1x1fA1 VAL 127 HG23 -0.09 -0.01 -0.10 -0.04 0.95 0.71 1x1fA1 ILE 128 H -0.02 0.24 -0.42 -0.55 8.25 7.49 1x1fA1 ILE 128 HA 0.07 0.04 0.29 -0.75 4.18 3.82 1x1fA1 ILE 128 HB -0.01 0.06 -0.05 -0.04 1.89 1.85 1x1fA1 ILE 128 HG12 -0.01 -0.03 0.05 -0.04 1.49 1.45 1x1fA1 ILE 128 HG13 -0.00 0.07 0.13 -0.04 1.21 1.37 1x1fA1 ILE 128 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 1x1fA1 ILE 128 HD13 -0.01 -0.01 0.07 -0.04 0.88 0.89 1x1fA1 LYS 129 H -0.05 0.24 -0.46 -0.55 8.42 7.60 1x1fA1 LYS 129 HA 0.07 -0.00 0.38 -0.75 4.32 4.01 1x1fA1 LYS 129 HB2 -0.25 0.16 0.17 -0.04 1.87 1.90 1x1fA1 LYS 129 HB3 0.40 0.03 0.07 -0.04 1.79 2.24 1x1fA1 LYS 129 HG2 0.01 0.01 0.12 -0.04 1.46 1.55 1x1fA1 LYS 129 HG3 0.07 -0.05 0.12 -0.04 1.46 1.56 1x1fA1 LYS 129 HD2 0.11 -0.05 0.07 -0.04 1.69 1.78 1x1fA1 LYS 129 HD3 0.07 -0.01 0.05 -0.04 1.68 1.75 1x1fA1 LYS 129 HE2 0.33 0.05 0.10 -0.04 2.99 3.43 1x1fA1 LYS 129 HE3 0.14 0.05 0.07 -0.04 2.99 3.21 1x1fA1 LEU 130 H -0.24 0.28 -0.11 -0.55 8.37 7.75 1x1fA1 LEU 130 HA -0.10 0.01 0.35 -0.75 4.35 3.84 1x1fA1 LEU 130 HB2 -0.24 0.08 0.10 -0.04 1.64 1.54 1x1fA1 LEU 130 HB3 -0.22 0.03 0.04 -0.04 1.64 1.44 1x1fA1 LEU 130 HG -0.43 0.03 0.07 -0.04 1.64 1.27 1x1fA1 LEU 130 HD13 -0.26 -0.02 -0.02 -0.04 0.93 0.59 1x1fA1 LEU 130 HD23 -0.78 -0.02 -0.15 -0.04 0.89 -0.10 1x1fA1 HIS 131 H -0.01 0.40 -0.26 -0.55 8.41 8.00 1x1fA1 HIS 131 HA -0.06 0.02 0.38 -0.75 4.63 4.23 1x1fA1 HIS 131 HB2 -0.05 0.05 0.16 -0.04 3.26 3.38 1x1fA1 HIS 131 HB3 -0.04 -0.03 -0.02 -0.04 3.20 3.07 1x1fA1 HIS 131 HD2 -0.05 -0.06 -0.15 -0.04 6.97 6.67 1x1fA1 HIS 131 HE1 -0.03 0.01 -0.04 -0.04 7.75 7.65 1x1fA1 GLU 132 H 0.06 0.77 0.09 -0.55 8.60 8.97 1x1fA1 GLU 132 HA 0.02 -0.02 0.39 -0.75 4.29 3.93 1x1fA1 GLU 132 HB2 0.04 0.04 0.19 -0.04 2.09 2.31 1x1fA1 GLU 132 HB3 0.03 -0.02 -0.00 -0.04 1.99 1.96 1x1fA1 GLU 132 HG2 0.02 -0.03 0.00 -0.04 2.34 2.29 1x1fA1 GLU 132 HG3 0.03 0.07 -0.04 -0.04 2.34 2.36 1x1fA1 VAL 133 H -0.03 1.04 0.13 -0.55 8.24 8.83 1x1fA1 VAL 133 HA -0.52 -0.03 0.34 -0.75 4.13 3.16 1x1fA1 VAL 133 HB -0.08 0.09 0.07 -0.04 2.12 2.17 1x1fA1 VAL 133 HG13 -0.84 -0.02 -0.10 -0.04 0.97 -0.03 1x1fA1 VAL 133 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.91 1x1fA1 LEU 134 H -0.10 0.51 -0.47 -0.55 8.37 7.76 1x1fA1 LEU 134 HA -0.10 0.05 0.37 -0.75 4.35 3.92 1x1fA1 LEU 134 HB2 -0.09 0.11 0.06 -0.04 1.64 1.68 1x1fA1 LEU 134 HB3 -0.04 0.15 0.24 -0.04 1.64 1.95 1x1fA1 LEU 134 HG -0.01 -0.08 -0.13 -0.04 1.64 1.38 1x1fA1 LEU 134 HD13 -0.03 -0.02 -0.17 -0.04 0.93 0.67 1x1fA1 LEU 134 HD23 -0.05 0.00 -0.16 -0.04 0.89 0.64 1x1fA1 GLU 135 H -0.01 0.61 0.13 -0.55 8.60 8.79 1x1fA1 GLU 135 HA 0.00 -0.03 0.36 -0.75 4.29 3.87 1x1fA1 GLU 135 HB2 0.01 0.08 0.12 -0.04 2.09 2.26 1x1fA1 GLU 135 HB3 0.01 -0.08 0.08 -0.04 1.99 1.96 1x1fA1 GLU 135 HG2 0.03 -0.05 0.09 -0.04 2.34 2.37 1x1fA1 GLU 135 HG3 0.05 0.31 0.13 -0.04 2.34 2.78 1x1fA1 ARG 136 H -0.05 0.60 -0.66 -0.55 8.46 7.79 1x1fA1 ARG 136 HA 0.05 -0.05 0.42 -0.75 4.34 4.01 1x1fA1 ARG 136 HB2 -0.13 0.16 0.18 -0.04 1.90 2.06 1x1fA1 ARG 136 HB3 0.24 -0.05 0.00 -0.04 1.80 1.95 1x1fA1 ARG 136 HG2 0.07 -0.05 -0.02 -0.04 1.67 1.63 1x1fA1 ARG 136 HG3 0.16 -0.03 -0.08 -0.04 1.67 1.68 1x1fA1 ARG 136 HD2 0.31 -0.02 -0.01 -0.04 3.22 3.46 1x1fA1 ARG 136 HD3 0.12 -0.02 0.06 -0.04 3.22 3.34 1x1fA1 GLU 137 H -0.06 0.70 0.19 -0.55 8.60 8.89 1x1fA1 GLU 137 HA 0.11 -0.04 0.54 -0.75 4.29 4.15 1x1fA1 GLU 137 HB2 0.06 -0.07 0.08 -0.04 2.09 2.12 1x1fA1 GLU 137 HB3 0.06 0.01 0.17 -0.04 1.99 2.19 1x1fA1 GLU 137 HG2 -0.09 0.07 0.23 -0.04 2.34 2.52 1x1fA1 GLU 137 HG3 -0.02 0.07 0.05 -0.04 2.34 2.40 1x1fA1 LYS 138 H 0.00 0.64 -0.24 -0.55 8.42 8.27 1x1fA1 LYS 138 HA 0.01 0.02 0.35 -0.75 4.32 3.95 1x1fA1 LYS 138 HB2 0.01 0.15 0.19 -0.04 1.87 2.17 1x1fA1 LYS 138 HB3 0.01 -0.06 -0.01 -0.04 1.79 1.68 1x1fA1 LYS 138 HG2 0.00 -0.01 0.00 -0.04 1.46 1.41 1x1fA1 LYS 138 HG3 -0.01 0.10 -0.17 -0.04 1.46 1.35 1x1fA1 LYS 138 HD2 0.01 -0.06 -0.18 -0.04 1.69 1.41 1x1fA1 LYS 138 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.61 1x1fA1 LYS 138 HE2 0.00 -0.00 0.00 -0.04 2.99 2.96 1x1fA1 LYS 138 HE3 0.00 0.11 -0.01 -0.04 2.99 3.05 1x1fA1 LYS 139 H 0.02 0.48 -0.13 -0.55 8.42 8.24 1x1fA1 LYS 139 HA 0.02 -0.03 0.36 -0.75 4.32 3.91 1x1fA1 LYS 139 HB2 0.03 0.24 0.19 -0.04 1.87 2.28 1x1fA1 LYS 139 HB3 0.03 -0.04 0.00 -0.04 1.79 1.74 1x1fA1 LYS 139 HG2 0.02 -0.05 0.06 -0.04 1.46 1.45 1x1fA1 LYS 139 HG3 0.02 -0.06 0.08 -0.04 1.46 1.46 1x1fA1 LYS 139 HD2 0.02 -0.03 0.09 -0.04 1.69 1.73 1x1fA1 LYS 139 HD3 0.02 0.14 0.11 -0.04 1.68 1.91 1x1fA1 LYS 139 HE2 0.01 -0.05 0.02 -0.04 2.99 2.94 1x1fA1 LYS 139 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1x1fA1 ARG 140 H 0.04 0.25 -0.43 -0.55 8.46 7.77 1x1fA1 ARG 140 HA 0.03 -0.05 0.30 -0.75 4.34 3.86 1x1fA1 ARG 140 HB2 0.06 -0.01 0.20 -0.04 1.90 2.11 1x1fA1 ARG 140 HB3 0.04 0.07 0.00 -0.04 1.80 1.87 1x1fA1 ARG 140 HG2 0.03 -0.00 -0.02 -0.04 1.67 1.64 1x1fA1 ARG 140 HG3 0.03 -0.02 0.08 -0.04 1.67 1.72 1x1fA1 ARG 140 HD2 0.07 -0.02 0.05 -0.04 3.22 3.28 1x1fA1 ARG 140 HD3 0.04 -0.05 0.04 -0.04 3.22 3.21 1x1fA1 ARG 141 H 0.02 0.53 -0.28 -0.55 8.46 8.18 1x1fA1 ARG 141 HA 0.02 -0.07 0.25 -0.75 4.34 3.78 1x1fA1 ARG 141 HB2 0.01 0.13 0.10 -0.04 1.90 2.11 1x1fA1 ARG 141 HB3 0.01 -0.12 0.04 -0.04 1.80 1.68 1x1fA1 ARG 141 HG2 0.01 0.15 0.16 -0.04 1.67 1.95 1x1fA1 ARG 141 HG3 0.01 -0.09 0.06 -0.04 1.67 1.61 1x1fA1 ARG 141 HD2 0.01 -0.06 0.04 -0.04 3.22 3.17 1x1fA1 ARG 141 HD3 0.02 0.01 -0.04 -0.04 3.22 3.16 1x1fA1 ILE 142 H 0.02 0.61 -0.40 -0.55 8.25 7.93 1x1fA1 ILE 142 HA 0.01 -0.08 0.36 -0.75 4.18 3.72 1x1fA1 ILE 142 HB 0.01 0.09 0.21 -0.04 1.89 2.16 1x1fA1 ILE 142 HG12 0.01 -0.11 0.07 -0.04 1.49 1.42 1x1fA1 ILE 142 HG13 0.01 0.12 0.19 -0.04 1.21 1.49 1x1fA1 ILE 142 HG23 0.01 -0.03 -0.06 -0.04 0.93 0.81 1x1fA1 ILE 142 HD13 0.01 -0.07 0.07 -0.04 0.88 0.86 1x1fA1 GLU 143 H 0.01 0.17 -0.02 -0.55 8.60 8.22 1x1fA1 GLU 143 HA 0.01 0.10 0.86 -0.75 4.29 4.51 1x1fA1 GLU 143 HB2 0.01 -0.02 0.20 -0.04 2.09 2.24 1x1fA1 GLU 143 HB3 0.01 0.01 0.15 -0.04 1.99 2.12 1x1fA1 GLU 143 HG2 0.01 0.05 -0.04 -0.04 2.34 2.31 1x1fA1 GLU 143 HG3 0.01 -0.05 -0.01 -0.04 2.34 2.25 1x1fA1 SER 144 H 0.01 0.20 -0.01 -0.55 8.46 8.11 1x1fA1 SER 144 HA 0.01 0.16 0.98 -0.75 4.49 4.89 1x1fA1 SER 144 HB2 0.02 0.17 -0.22 -0.04 3.95 3.87 1x1fA1 SER 144 HB3 0.01 0.00 0.09 -0.04 3.93 3.99 1x1fA1 GLY 145 H 0.01 0.12 0.17 -0.55 8.43 8.18 1x1fA1 GLY 145 HA2 0.01 0.03 0.34 -0.51 4.01 3.88 1x1fA1 GLY 145 HA3 0.01 0.01 0.32 -0.51 4.01 3.83 1x1fA1 PRO 146 HA 0.00 0.11 0.57 -0.51 4.44 4.62 1x1fA1 PRO 146 HB2 0.00 0.05 -0.01 -0.04 2.28 2.28 1x1fA1 PRO 146 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 1x1fA1 PRO 146 HG2 0.00 -0.02 0.10 -0.04 2.03 2.07 1x1fA1 PRO 146 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 1x1fA1 PRO 146 HD2 0.00 0.05 0.18 -0.04 3.68 3.87 1x1fA1 PRO 146 HD3 0.00 0.12 0.20 -0.04 3.65 3.93 1x1fA1 SER 147 H 0.01 0.21 0.18 -0.55 8.46 8.31 1x1fA1 SER 147 HA 0.00 -0.01 0.47 -0.75 4.49 4.20 1x1fA1 SER 147 HB2 0.00 -0.05 0.05 -0.04 3.95 3.92 1x1fA1 SER 147 HB3 0.01 0.03 0.08 -0.04 3.93 4.00 1x1fA1 SER 148 H 0.00 0.16 0.23 -0.55 8.46 8.30 1x1fA1 SER 148 HA 0.00 -0.05 0.35 -0.75 4.49 4.05 1x1fA1 SER 148 HB2 0.00 0.26 -0.04 -0.04 3.95 4.13 1x1fA1 SER 148 HB3 0.00 -0.02 0.09 -0.04 3.93 3.96 1x1fA1 GLY 149 H 0.00 0.06 0.04 -0.55 8.43 7.99 1x1fA1 GLY 149 HA2 0.00 0.26 0.54 -0.51 4.01 4.30 1x1fA1 GLY 149 HA3 0.00 0.05 0.11 -0.51 4.01 3.67