============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 2 0.900 4.664 -4.711 -9.947 -99.200 -91.000 TYR 21 0.840 14.028 -6.223 -4.201 -99.200 -91.000 PHE 28 1.000 14.725 -1.958 0.068 -99.200 -91.000 PHE 38 1.000 18.208 7.631 19.730 -99.200 -91.000 TYR 42 0.840 7.486 14.404 19.752 -99.200 -91.000 PHE 49 1.000 4.485 3.729 14.529 -99.200 -91.000 PHE 64 1.000 12.123 -1.355 -5.447 -99.200 -91.000 TYR 73 0.840 23.711 9.688 0.417 -99.200 -91.000 TYR 79 0.840 5.416 4.579 -1.914 -99.200 -91.000 TYR 81 0.840 2.634 -1.370 1.351 -99.200 -91.000 TYR 101 0.840 14.248 14.602 1.683 -99.200 -91.000 TYR 103 0.840 13.441 14.143 -4.540 -99.200 -91.000 HIS 109 0.900 1.111 4.431 -2.552 -99.200 -91.000 TRP 128 1.040 1.843 16.823 12.845 -99.200 -91.000 TRP6 128 1.020 3.027 18.395 11.523 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nhhA1 LEU 7 HA -0.19 -0.02 0.18 -0.75 4.35 3.57 3nhhA1 LEU 7 HB2 0.02 -0.07 -0.09 -0.04 1.64 1.46 3nhhA1 LEU 7 HB3 0.02 0.10 -0.01 -0.04 1.64 1.71 3nhhA1 LEU 7 HG -0.07 -0.06 0.01 -0.04 1.64 1.48 3nhhA1 LEU 7 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.82 3nhhA1 LEU 7 HD23 -0.02 0.03 0.03 -0.04 0.89 0.90 3nhhA1 HIS 8 H -0.29 0.19 0.13 -0.55 8.41 7.90 3nhhA1 HIS 8 HA 0.02 0.15 0.82 -0.75 4.63 4.87 3nhhA1 HIS 8 HB2 0.04 0.10 0.03 -0.04 3.26 3.39 3nhhA1 HIS 8 HB3 0.03 0.06 0.03 -0.04 3.20 3.28 3nhhA1 HIS 8 HD2 0.13 -0.01 -0.03 -0.04 6.97 7.02 3nhhA1 HIS 8 HE1 0.05 -0.01 -0.03 -0.04 7.75 7.72 3nhhA1 LYS 9 H 0.06 0.12 0.13 -0.55 8.42 8.19 3nhhA1 LYS 9 HA 0.03 0.15 0.58 -0.75 4.32 4.33 3nhhA1 LYS 9 HB2 -0.06 -0.00 0.11 -0.04 1.87 1.87 3nhhA1 LYS 9 HB3 -0.07 0.01 -0.04 -0.04 1.79 1.64 3nhhA1 LYS 9 HG2 -0.43 -0.02 -0.17 -0.04 1.46 0.81 3nhhA1 LYS 9 HG3 -0.25 -0.01 -0.12 -0.04 1.46 1.04 3nhhA1 LYS 9 HD2 -0.22 0.03 -0.04 -0.04 1.69 1.42 3nhhA1 LYS 9 HD3 -0.37 -0.05 -0.09 -0.04 1.68 1.12 3nhhA1 LYS 9 HE2 -0.43 0.04 -0.06 -0.04 2.99 2.50 3nhhA1 LYS 9 HE3 -1.72 -0.05 -0.14 -0.04 2.99 1.04 3nhhA1 GLU 10 H 0.06 0.64 0.43 -0.55 8.60 9.19 3nhhA1 GLU 10 HA 0.10 0.18 0.85 -0.75 4.29 4.66 3nhhA1 GLU 10 HB2 0.27 -0.02 0.11 -0.04 2.09 2.40 3nhhA1 GLU 10 HB3 0.31 0.03 0.11 -0.04 1.99 2.40 3nhhA1 GLU 10 HG2 0.20 0.03 -0.02 -0.04 2.34 2.50 3nhhA1 GLU 10 HG3 0.29 0.07 -0.29 -0.04 2.34 2.36 3nhhA1 PRO 11 HA 0.04 0.16 0.55 -0.51 4.44 4.67 3nhhA1 PRO 11 HB2 0.03 -0.01 -0.04 -0.04 2.28 2.22 3nhhA1 PRO 11 HB3 0.02 0.06 0.11 -0.04 2.02 2.17 3nhhA1 PRO 11 HG2 0.02 0.03 0.10 -0.04 2.03 2.13 3nhhA1 PRO 11 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 3nhhA1 PRO 11 HD2 0.08 0.06 0.24 -0.04 3.68 4.02 3nhhA1 PRO 11 HD3 0.06 0.15 0.28 -0.04 3.65 4.10 3nhhA1 ALA 12 H 0.03 0.68 0.43 -0.55 8.40 8.99 3nhhA1 ALA 12 HA 0.09 0.17 0.61 -0.75 4.34 4.45 3nhhA1 ALA 12 HB3 0.00 -0.02 -0.17 -0.04 1.41 1.19 3nhhA1 THR 13 H 0.05 0.37 0.31 -0.55 8.28 8.46 3nhhA1 THR 13 HA 0.01 0.19 0.94 -0.75 4.39 4.78 3nhhA1 THR 13 HB 0.02 0.11 0.10 -0.04 4.32 4.51 3nhhA1 THR 13 HG23 0.02 -0.00 -0.09 -0.04 1.22 1.10 3nhhA1 LEU 14 H 0.01 0.21 0.12 -0.55 8.37 8.16 3nhhA1 LEU 14 HA 0.01 0.02 0.55 -0.75 4.35 4.18 3nhhA1 LEU 14 HB2 -0.00 0.04 0.02 -0.04 1.64 1.65 3nhhA1 LEU 14 HB3 0.01 0.08 0.07 -0.04 1.64 1.75 3nhhA1 LEU 14 HG 0.02 0.02 -0.59 -0.04 1.64 1.04 3nhhA1 LEU 14 HD13 0.01 -0.02 -0.24 -0.04 0.93 0.64 3nhhA1 LEU 14 HD23 0.00 0.00 -0.20 -0.04 0.89 0.66 3nhhA1 ILE 15 H 0.04 0.51 0.37 -0.55 8.25 8.62 3nhhA1 ILE 15 HA 0.03 0.19 0.85 -0.75 4.18 4.49 3nhhA1 ILE 15 HB 0.05 -0.03 -0.17 -0.04 1.89 1.71 3nhhA1 ILE 15 HG12 0.04 0.04 -0.07 -0.04 1.49 1.46 3nhhA1 ILE 15 HG13 0.05 -0.02 -0.28 -0.04 1.21 0.91 3nhhA1 ILE 15 HG23 0.03 -0.00 -0.16 -0.04 0.93 0.75 3nhhA1 ILE 15 HD13 0.07 -0.00 -0.28 -0.04 0.88 0.63 3nhhA1 LYS 16 H 0.04 0.48 0.24 -0.55 8.42 8.62 3nhhA1 LYS 16 HA 0.02 0.08 0.45 -0.75 4.32 4.11 3nhhA1 LYS 16 HB2 0.02 0.17 -0.17 -0.04 1.87 1.85 3nhhA1 LYS 16 HB3 0.02 -0.13 -0.03 -0.04 1.79 1.61 3nhhA1 LYS 16 HG2 0.01 0.28 -0.03 -0.04 1.46 1.68 3nhhA1 LYS 16 HG3 0.01 0.00 0.09 -0.04 1.46 1.51 3nhhA1 LYS 16 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 3nhhA1 LYS 16 HD3 0.01 -0.11 -0.09 -0.04 1.68 1.45 3nhhA1 LYS 16 HE2 -0.00 -0.07 -0.00 -0.04 2.99 2.87 3nhhA1 LYS 16 HE3 0.00 0.19 0.05 -0.04 2.99 3.19 3nhhA1 ALA 17 H 0.02 0.18 0.09 -0.55 8.40 8.14 3nhhA1 ALA 17 HA 0.03 0.02 0.76 -0.75 4.34 4.39 3nhhA1 ALA 17 HB3 0.02 0.03 0.07 -0.04 1.41 1.48 3nhhA1 ILE 18 H 0.04 0.35 0.31 -0.55 8.25 8.40 3nhhA1 ILE 18 HA 0.02 0.23 0.98 -0.75 4.18 4.65 3nhhA1 ILE 18 HB 0.03 0.02 -0.05 -0.04 1.89 1.86 3nhhA1 ILE 18 HG12 0.02 0.05 -0.14 -0.04 1.49 1.37 3nhhA1 ILE 18 HG13 0.03 0.04 -0.36 -0.04 1.21 0.88 3nhhA1 ILE 18 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.75 3nhhA1 ILE 18 HD13 0.03 -0.02 -0.24 -0.04 0.88 0.61 3nhhA1 ASP 19 H 0.04 0.42 0.30 -0.55 8.40 8.61 3nhhA1 ASP 19 HA 0.08 0.18 0.42 -0.75 4.63 4.56 3nhhA1 ASP 19 HB2 0.09 -0.07 0.24 -0.04 2.71 2.93 3nhhA1 ASP 19 HB3 0.07 0.18 0.01 -0.04 2.70 2.93 3nhhA1 GLY 20 H 0.07 0.22 0.10 -0.55 8.43 8.28 3nhhA1 GLY 20 HA2 0.07 0.09 0.21 -0.51 4.01 3.88 3nhhA1 GLY 20 HA3 0.05 0.10 0.22 -0.51 4.01 3.86 3nhhA1 ASP 21 H 0.04 -0.00 -0.35 -0.55 8.40 7.54 3nhhA1 ASP 21 HA 0.04 0.10 0.26 -0.75 4.63 4.28 3nhhA1 ASP 21 HB2 0.02 -0.04 0.02 -0.04 2.71 2.67 3nhhA1 ASP 21 HB3 0.01 0.02 0.00 -0.04 2.70 2.69 3nhhA1 THR 22 H 0.04 0.22 -0.17 -0.55 8.28 7.82 3nhhA1 THR 22 HA 0.05 0.40 1.09 -0.75 4.39 5.18 3nhhA1 THR 22 HB 0.04 0.08 -0.02 -0.04 4.32 4.38 3nhhA1 THR 22 HG23 0.01 -0.02 -0.25 -0.04 1.22 0.91 3nhhA1 GLU 23 H 0.09 0.44 0.33 -0.55 8.60 8.92 3nhhA1 GLU 23 HA 0.05 0.04 0.76 -0.75 4.29 4.37 3nhhA1 GLU 23 HB2 0.05 -0.04 -0.03 -0.04 2.09 2.03 3nhhA1 GLU 23 HB3 0.04 0.13 -0.11 -0.04 1.99 2.01 3nhhA1 GLU 23 HG2 0.01 0.02 -0.09 -0.04 2.34 2.23 3nhhA1 GLU 23 HG3 0.03 -0.05 0.10 -0.04 2.34 2.38 3nhhA1 LYS 24 H 0.05 0.63 0.28 -0.55 8.42 8.83 3nhhA1 LYS 24 HA 0.12 0.26 0.99 -0.75 4.32 4.92 3nhhA1 LYS 24 HB2 0.05 0.00 0.08 -0.04 1.87 1.96 3nhhA1 LYS 24 HB3 0.05 -0.10 0.16 -0.04 1.79 1.86 3nhhA1 LYS 24 HG2 0.06 -0.02 -0.12 -0.04 1.46 1.34 3nhhA1 LYS 24 HG3 0.08 0.07 -0.15 -0.04 1.46 1.41 3nhhA1 LYS 24 HD2 0.03 0.01 -0.07 -0.04 1.69 1.62 3nhhA1 LYS 24 HD3 0.03 0.03 -0.10 -0.04 1.68 1.60 3nhhA1 LYS 24 HE2 0.03 -0.03 -0.12 -0.04 2.99 2.83 3nhhA1 LYS 24 HE3 0.02 0.01 -0.07 -0.04 2.99 2.91 3nhhA1 LEU 25 H 0.24 0.88 0.42 -0.55 8.37 9.36 3nhhA1 LEU 25 HA 0.07 0.08 1.04 -0.75 4.35 4.79 3nhhA1 LEU 25 HB2 0.15 0.01 -0.08 -0.04 1.64 1.68 3nhhA1 LEU 25 HB3 -0.02 0.06 -0.10 -0.04 1.64 1.53 3nhhA1 LEU 25 HG 0.06 -0.04 -0.40 -0.04 1.64 1.22 3nhhA1 LEU 25 HD13 -0.54 -0.01 -0.22 -0.04 0.93 0.12 3nhhA1 LEU 25 HD23 -0.02 0.02 -0.22 -0.04 0.89 0.63 3nhhA1 MET 26 H 0.08 0.68 0.26 -0.55 8.47 8.95 3nhhA1 MET 26 HA 0.15 0.29 0.88 -0.75 4.52 5.09 3nhhA1 MET 26 HB2 0.07 0.03 -0.07 -0.04 2.15 2.13 3nhhA1 MET 26 HB3 0.06 -0.08 0.10 -0.04 2.03 2.07 3nhhA1 MET 26 HG2 0.06 -0.17 -0.40 -0.04 2.63 2.08 3nhhA1 MET 26 HG3 0.07 0.06 -0.54 -0.04 2.56 2.11 3nhhA1 MET 26 HE3 0.03 0.01 -0.11 -0.04 2.10 1.99 3nhhA1 TYR 27 H 0.26 0.80 0.23 -0.55 8.29 9.03 3nhhA1 TYR 27 HA 0.10 0.19 0.96 -0.75 4.56 5.06 3nhhA1 TYR 27 HB2 0.26 -0.02 -0.17 -0.04 3.06 3.09 3nhhA1 TYR 27 HB3 0.35 0.07 0.02 -0.04 2.98 3.37 3nhhA1 TYR 27 HD2 0.18 0.11 -0.06 -0.04 7.15 7.34 3nhhA1 TYR 27 HE2 0.20 0.00 -0.05 -0.04 6.85 6.96 3nhhA1 LYS 28 H -0.38 0.27 0.17 -0.55 8.42 7.92 3nhhA1 LYS 28 HA -0.21 0.04 0.33 -0.75 4.32 3.72 3nhhA1 LYS 28 HB2 -0.29 0.13 0.06 -0.04 1.87 1.74 3nhhA1 LYS 28 HB3 -0.18 0.01 0.24 -0.04 1.79 1.82 3nhhA1 LYS 28 HG2 -0.35 0.01 0.09 -0.04 1.46 1.17 3nhhA1 LYS 28 HG3 -1.45 -0.04 -0.02 -0.04 1.46 -0.09 3nhhA1 LYS 28 HD2 -0.21 -0.00 -0.03 -0.04 1.69 1.41 3nhhA1 LYS 28 HD3 -0.13 0.01 0.02 -0.04 1.68 1.54 3nhhA1 LYS 28 HE2 -0.07 -0.00 0.03 -0.04 2.99 2.90 3nhhA1 LYS 28 HE3 -0.09 0.00 0.03 -0.04 2.99 2.89 3nhhA1 GLY 29 H -0.02 0.02 -0.51 -0.55 8.43 7.37 3nhhA1 GLY 29 HA2 0.01 -0.02 0.15 -0.51 4.01 3.64 3nhhA1 GLY 29 HA3 -0.01 0.10 0.25 -0.51 4.01 3.85 3nhhA1 GLN 30 H 0.07 0.41 -0.28 -0.55 8.47 8.12 3nhhA1 GLN 30 HA 0.05 0.19 0.91 -0.75 4.36 4.76 3nhhA1 GLN 30 HB2 0.09 0.03 0.05 -0.04 2.15 2.27 3nhhA1 GLN 30 HB3 0.05 0.03 0.06 -0.04 2.02 2.13 3nhhA1 GLN 30 HG2 0.02 0.14 -0.20 -0.04 2.40 2.32 3nhhA1 GLN 30 HG3 0.03 -0.05 -0.02 -0.04 2.39 2.31 3nhhA1 GLN 30 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.87 3nhhA1 GLN 30 HE22 0.00 0.03 -0.05 -0.04 7.69 7.63 3nhhA1 PRO 31 HA 0.10 0.11 0.63 -0.51 4.44 4.77 3nhhA1 PRO 31 HB2 0.05 -0.00 -0.03 -0.04 2.28 2.26 3nhhA1 PRO 31 HB3 0.05 0.01 0.06 -0.04 2.02 2.09 3nhhA1 PRO 31 HG2 0.04 0.03 0.14 -0.04 2.03 2.19 3nhhA1 PRO 31 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 3nhhA1 PRO 31 HD2 0.04 0.12 0.28 -0.04 3.68 4.08 3nhhA1 PRO 31 HD3 0.04 0.15 0.11 -0.04 3.65 3.91 3nhhA1 MET 32 H 0.15 0.54 0.39 -0.55 8.47 9.00 3nhhA1 MET 32 HA 0.02 0.11 0.68 -0.75 4.52 4.58 3nhhA1 MET 32 HB2 0.21 -0.02 0.03 -0.04 2.15 2.33 3nhhA1 MET 32 HB3 -0.25 0.02 -0.01 -0.04 2.03 1.74 3nhhA1 MET 32 HG2 0.01 0.05 0.08 -0.04 2.63 2.72 3nhhA1 MET 32 HG3 0.13 0.08 -0.56 -0.04 2.56 2.17 3nhhA1 MET 32 HE3 -0.43 0.00 0.01 -0.04 2.10 1.64 3nhhA1 THR 33 H -0.02 0.20 0.17 -0.55 8.28 8.09 3nhhA1 THR 33 HA 0.08 0.18 1.02 -0.75 4.39 4.91 3nhhA1 THR 33 HB -0.03 0.00 0.13 -0.04 4.32 4.38 3nhhA1 THR 33 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.98 3nhhA1 PHE 34 H 0.23 0.71 0.39 -0.55 8.34 9.13 3nhhA1 PHE 34 HA -0.01 0.21 1.04 -0.75 4.62 5.11 3nhhA1 PHE 34 HB2 -0.02 -0.00 0.10 -0.04 3.15 3.19 3nhhA1 PHE 34 HB3 -0.05 0.00 -0.17 -0.04 3.06 2.80 3nhhA1 PHE 34 HD2 -0.06 0.03 -0.23 -0.04 7.28 6.98 3nhhA1 PHE 34 HE2 -0.16 0.04 -0.18 -0.04 7.38 7.04 3nhhA1 PHE 34 HZ -0.33 0.02 -0.12 -0.04 7.32 6.85 3nhhA1 ARG 35 H 0.02 0.95 0.28 -0.55 8.46 9.16 3nhhA1 ARG 35 HA 0.04 0.24 0.99 -0.75 4.34 4.86 3nhhA1 ARG 35 HB2 -0.01 -0.08 -0.04 -0.04 1.90 1.73 3nhhA1 ARG 35 HB3 -0.01 0.02 0.07 -0.04 1.80 1.84 3nhhA1 ARG 35 HG2 -0.05 -0.09 -0.05 -0.04 1.67 1.44 3nhhA1 ARG 35 HG3 -0.02 0.12 -0.23 -0.04 1.67 1.49 3nhhA1 ARG 35 HD2 0.00 0.15 0.14 -0.04 3.22 3.47 3nhhA1 ARG 35 HD3 -0.02 -0.09 -0.04 -0.04 3.22 3.04 3nhhA1 LYS 36 H 0.03 0.53 0.28 -0.55 8.42 8.70 3nhhA1 LYS 36 HA -0.01 0.16 0.54 -0.75 4.32 4.25 3nhhA1 LYS 36 HB2 0.03 0.01 0.14 -0.04 1.87 2.01 3nhhA1 LYS 36 HB3 0.03 -0.02 0.02 -0.04 1.79 1.77 3nhhA1 LYS 36 HG2 0.01 -0.13 0.01 -0.04 1.46 1.30 3nhhA1 LYS 36 HG3 0.03 0.11 -0.03 -0.04 1.46 1.53 3nhhA1 LYS 36 HD2 0.04 0.14 0.02 -0.04 1.69 1.85 3nhhA1 LYS 36 HD3 0.03 -0.13 -0.11 -0.04 1.68 1.43 3nhhA1 LYS 36 HE2 0.05 -0.01 -0.10 -0.04 2.99 2.89 3nhhA1 LYS 36 HE3 0.02 -0.13 -0.12 -0.04 2.99 2.72 3nhhA1 LEU 37 H -0.16 0.34 0.20 -0.55 8.37 8.21 3nhhA1 LEU 37 HA -0.03 0.08 0.53 -0.75 4.35 4.18 3nhhA1 LEU 37 HB2 -0.77 -0.08 -0.06 -0.04 1.64 0.70 3nhhA1 LEU 37 HB3 -0.23 0.02 -0.05 -0.04 1.64 1.34 3nhhA1 LEU 37 HG -0.25 -0.03 -0.14 -0.04 1.64 1.17 3nhhA1 LEU 37 HD13 -0.63 -0.01 -0.09 -0.04 0.93 0.15 3nhhA1 LEU 37 HD23 -0.03 0.05 0.02 -0.04 0.89 0.89 3nhhA1 LEU 38 H 0.10 0.25 0.24 -0.55 8.37 8.42 3nhhA1 LEU 38 HA 0.12 0.22 0.31 -0.75 4.35 4.24 3nhhA1 LEU 38 HB2 0.20 0.20 -0.30 -0.04 1.64 1.70 3nhhA1 LEU 38 HB3 0.14 -0.07 0.06 -0.04 1.64 1.73 3nhhA1 LEU 38 HG 0.19 -0.06 -0.27 -0.04 1.64 1.47 3nhhA1 LEU 38 HD13 0.29 -0.06 -0.23 -0.04 0.93 0.89 3nhhA1 LEU 38 HD23 0.12 0.07 0.09 -0.04 0.89 1.13 3nhhA1 VAL 39 H 0.10 0.26 -0.33 -0.55 8.24 7.72 3nhhA1 VAL 39 HA 0.09 0.32 1.23 -0.75 4.13 5.02 3nhhA1 VAL 39 HB 0.05 -0.04 -0.12 -0.04 2.12 1.97 3nhhA1 VAL 39 HG13 0.07 0.02 -0.28 -0.04 0.97 0.74 3nhhA1 VAL 39 HG23 0.06 -0.00 -0.24 -0.04 0.95 0.72 3nhhA1 ASP 40 H 0.06 0.62 0.16 -0.55 8.40 8.69 3nhhA1 ASP 40 HA 0.10 0.08 0.56 -0.75 4.63 4.62 3nhhA1 ASP 40 HB2 0.17 -0.03 -0.23 -0.04 2.71 2.58 3nhhA1 ASP 40 HB3 0.05 -0.02 0.02 -0.04 2.70 2.71 3nhhA1 THR 41 H 0.04 0.08 0.01 -0.55 8.28 7.86 3nhhA1 THR 41 HA -0.03 0.28 0.98 -0.75 4.39 4.88 3nhhA1 THR 41 HB -0.01 0.18 0.15 -0.04 4.32 4.60 3nhhA1 THR 41 HG23 0.01 0.01 -0.13 -0.04 1.22 1.06 3nhhA1 PRO 42 HA -0.01 -0.03 0.47 -0.51 4.44 4.36 3nhhA1 PRO 42 HB2 -0.03 -0.03 -0.22 -0.04 2.28 1.96 3nhhA1 PRO 42 HB3 -0.03 -0.01 0.00 -0.04 2.02 1.94 3nhhA1 PRO 42 HG2 -0.00 0.06 -0.07 -0.04 2.03 1.97 3nhhA1 PRO 42 HG3 -0.06 0.02 0.02 -0.04 2.03 1.97 3nhhA1 PRO 42 HD2 -0.04 0.13 0.21 -0.04 3.68 3.95 3nhhA1 PRO 42 HD3 -0.07 0.18 0.19 -0.04 3.65 3.91 3nhhA1 GLU 43 H 0.01 0.07 0.16 -0.55 8.60 8.29 3nhhA1 GLU 43 HA 0.05 0.11 0.59 -0.75 4.29 4.28 3nhhA1 GLU 43 HB2 0.03 -0.04 0.09 -0.04 2.09 2.13 3nhhA1 GLU 43 HB3 0.05 -0.04 0.17 -0.04 1.99 2.12 3nhhA1 GLU 43 HG2 0.03 0.05 0.10 -0.04 2.34 2.47 3nhhA1 GLU 43 HG3 0.02 0.03 0.06 -0.04 2.34 2.41 3nhhA1 PHE 50 H 0.18 0.14 0.13 -0.55 8.34 8.23 3nhhA1 PHE 50 HA -0.00 0.05 0.02 -0.75 4.62 3.93 3nhhA1 PHE 50 HB2 -0.00 0.00 0.12 -0.04 3.15 3.22 3nhhA1 PHE 50 HB3 -0.01 -0.00 0.09 -0.04 3.06 3.10 3nhhA1 PHE 50 HD2 -0.00 0.00 -0.15 -0.04 7.28 7.08 3nhhA1 PHE 50 HE2 -0.00 0.02 -0.00 -0.04 7.38 7.36 3nhhA1 PHE 50 HZ -0.00 0.02 0.01 -0.04 7.32 7.30 3nhhA1 ASN 51 H 0.12 -0.01 -0.19 -0.55 8.53 7.90 3nhhA1 ASN 51 HA 0.06 0.17 0.53 -0.75 4.76 4.76 3nhhA1 ASN 51 HB2 0.04 0.04 0.08 -0.04 2.88 2.99 3nhhA1 ASN 51 HB3 0.11 0.00 0.04 -0.04 2.79 2.90 3nhhA1 ASN 51 HD21 0.02 -0.01 -0.06 -0.04 7.03 6.94 3nhhA1 ASN 51 HD22 0.02 0.04 -0.07 -0.04 7.74 7.68 3nhhA1 GLU 52 H -0.02 0.15 -0.35 -0.55 8.60 7.83 3nhhA1 GLU 52 HA -0.04 0.11 0.72 -0.75 4.29 4.32 3nhhA1 GLU 52 HB2 -0.03 0.09 0.01 -0.04 2.09 2.12 3nhhA1 GLU 52 HB3 -0.04 0.02 0.13 -0.04 1.99 2.07 3nhhA1 GLU 52 HG2 -0.01 0.06 0.01 -0.04 2.34 2.36 3nhhA1 GLU 52 HG3 0.00 -0.14 -0.05 -0.04 2.34 2.11 3nhhA1 LYS 53 H -0.08 0.11 0.15 -0.55 8.42 8.04 3nhhA1 LYS 53 HA -0.23 0.06 0.44 -0.75 4.32 3.84 3nhhA1 LYS 53 HB2 -0.14 0.02 0.15 -0.04 1.87 1.86 3nhhA1 LYS 53 HB3 -0.10 0.04 0.11 -0.04 1.79 1.80 3nhhA1 LYS 53 HG2 -0.67 0.07 -0.04 -0.04 1.46 0.78 3nhhA1 LYS 53 HG3 -0.57 -0.11 0.12 -0.04 1.46 0.86 3nhhA1 LYS 53 HD2 -0.16 -0.02 0.04 -0.04 1.69 1.51 3nhhA1 LYS 53 HD3 -0.14 0.06 0.02 -0.04 1.68 1.57 3nhhA1 LYS 53 HE2 -0.28 -0.04 0.03 -0.04 2.99 2.67 3nhhA1 LYS 53 HE3 -0.15 0.01 0.02 -0.04 2.99 2.83 3nhhA1 TYR 54 H -0.47 0.13 0.18 -0.55 8.29 7.59 3nhhA1 TYR 54 HA -0.12 -0.07 0.36 -0.75 4.56 3.98 3nhhA1 TYR 54 HB2 -0.15 0.23 0.08 -0.04 3.06 3.19 3nhhA1 TYR 54 HB3 -0.13 -0.03 0.21 -0.04 2.98 2.99 3nhhA1 TYR 54 HD2 -0.12 0.01 -0.10 -0.04 7.15 6.90 3nhhA1 TYR 54 HE2 -0.08 0.06 -0.06 -0.04 6.85 6.73 3nhhA1 GLY 55 H -0.13 0.42 -0.68 -0.55 8.43 7.49 3nhhA1 GLY 55 HA2 -0.06 0.15 0.31 -0.51 4.01 3.90 3nhhA1 GLY 55 HA3 -0.15 0.35 0.03 -0.51 4.01 3.73 3nhhA1 PRO 56 HA -0.41 0.04 0.49 -0.51 4.44 4.05 3nhhA1 PRO 56 HB2 -0.23 -0.00 -0.01 -0.04 2.28 2.00 3nhhA1 PRO 56 HB3 -0.40 0.03 0.07 -0.04 2.02 1.69 3nhhA1 PRO 56 HG2 -0.41 0.02 0.08 -0.04 2.03 1.68 3nhhA1 PRO 56 HG3 -1.44 0.12 0.12 -0.04 2.03 0.79 3nhhA1 PRO 56 HD2 -0.29 -0.10 0.12 -0.04 3.68 3.36 3nhhA1 PRO 56 HD3 -0.45 0.55 0.22 -0.04 3.65 3.93 3nhhA1 GLU 57 H -0.08 0.11 -0.36 -0.55 8.60 7.72 3nhhA1 GLU 57 HA 0.03 0.05 0.41 -0.75 4.29 4.03 3nhhA1 GLU 57 HB2 0.09 0.07 0.11 -0.04 2.09 2.31 3nhhA1 GLU 57 HB3 0.06 0.05 0.02 -0.04 1.99 2.08 3nhhA1 GLU 57 HG2 0.09 0.05 0.04 -0.04 2.34 2.48 3nhhA1 GLU 57 HG3 0.03 0.01 0.01 -0.04 2.34 2.36 3nhhA1 ALA 58 H -0.00 0.58 -0.15 -0.55 8.40 8.27 3nhhA1 ALA 58 HA 0.02 0.02 0.49 -0.75 4.34 4.12 3nhhA1 ALA 58 HB3 -0.01 0.06 0.21 -0.04 1.41 1.63 3nhhA1 SER 59 H 0.04 0.56 -0.06 -0.55 8.46 8.45 3nhhA1 SER 59 HA 0.09 -0.06 0.28 -0.75 4.49 4.05 3nhhA1 SER 59 HB2 0.15 0.15 0.12 -0.04 3.95 4.33 3nhhA1 SER 59 HB3 0.13 0.04 0.03 -0.04 3.93 4.09 3nhhA1 ALA 60 H 0.08 0.53 -0.24 -0.55 8.40 8.22 3nhhA1 ALA 60 HA 0.07 0.01 0.39 -0.75 4.34 4.06 3nhhA1 ALA 60 HB3 0.07 0.03 0.08 -0.04 1.41 1.54 3nhhA1 PHE 61 H 0.21 0.53 -0.20 -0.55 8.34 8.33 3nhhA1 PHE 61 HA 0.01 0.05 0.41 -0.75 4.62 4.33 3nhhA1 PHE 61 HB2 0.00 0.09 0.12 -0.04 3.15 3.32 3nhhA1 PHE 61 HB3 0.00 0.09 0.19 -0.04 3.06 3.30 3nhhA1 PHE 61 HD2 -0.00 -0.01 -0.15 -0.04 7.28 7.08 3nhhA1 PHE 61 HE2 -0.00 -0.03 -0.15 -0.04 7.38 7.16 3nhhA1 PHE 61 HZ -0.00 -0.00 -0.14 -0.04 7.32 7.13 3nhhA1 THR 62 H 0.23 0.57 -0.05 -0.55 8.28 8.49 3nhhA1 THR 62 HA 0.05 0.00 0.49 -0.75 4.39 4.18 3nhhA1 THR 62 HB 0.09 0.00 0.01 -0.04 4.32 4.38 3nhhA1 THR 62 HG23 0.04 0.04 -0.23 -0.04 1.22 1.03 3nhhA1 LYS 63 H 0.05 0.77 -0.14 -0.55 8.42 8.54 3nhhA1 LYS 63 HA 0.01 -0.06 0.33 -0.75 4.32 3.85 3nhhA1 LYS 63 HB2 0.04 0.05 0.04 -0.04 1.87 1.96 3nhhA1 LYS 63 HB3 0.03 0.07 0.12 -0.04 1.79 1.97 3nhhA1 LYS 63 HG2 0.01 0.00 -0.21 -0.04 1.46 1.22 3nhhA1 LYS 63 HG3 0.02 -0.07 0.02 -0.04 1.46 1.38 3nhhA1 LYS 63 HD2 0.03 0.02 -0.05 -0.04 1.69 1.64 3nhhA1 LYS 63 HD3 0.03 0.01 -0.05 -0.04 1.68 1.63 3nhhA1 LYS 63 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.93 3nhhA1 LYS 63 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.90 3nhhA1 LYS 64 H -0.04 0.56 -0.28 -0.55 8.42 8.10 3nhhA1 LYS 64 HA -0.04 0.01 0.36 -0.75 4.32 3.90 3nhhA1 LYS 64 HB2 -0.05 0.09 0.14 -0.04 1.87 2.02 3nhhA1 LYS 64 HB3 -0.16 0.09 0.15 -0.04 1.79 1.83 3nhhA1 LYS 64 HG2 -0.09 -0.02 -0.11 -0.04 1.46 1.20 3nhhA1 LYS 64 HG3 -0.04 -0.03 0.03 -0.04 1.46 1.37 3nhhA1 LYS 64 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 3nhhA1 LYS 64 HD3 -0.06 0.04 -0.01 -0.04 1.68 1.61 3nhhA1 LYS 64 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 3nhhA1 LYS 64 HE3 -0.11 0.00 -0.06 -0.04 2.99 2.79 3nhhA1 MET 65 H -0.20 0.46 -0.16 -0.55 8.47 8.03 3nhhA1 MET 65 HA -0.15 0.02 0.30 -0.75 4.52 3.93 3nhhA1 MET 65 HB2 -0.43 0.15 0.15 -0.04 2.15 1.97 3nhhA1 MET 65 HB3 -0.14 -0.01 0.12 -0.04 2.03 1.97 3nhhA1 MET 65 HG2 -0.08 -0.06 -0.11 -0.04 2.63 2.34 3nhhA1 MET 65 HG3 -0.14 0.01 0.03 -0.04 2.56 2.42 3nhhA1 MET 65 HE3 -0.00 0.01 -0.16 -0.04 2.10 1.91 3nhhA1 VAL 66 H -0.05 0.59 -0.16 -0.55 8.24 8.06 3nhhA1 VAL 66 HA -0.03 0.05 0.50 -0.75 4.13 3.89 3nhhA1 VAL 66 HB -0.01 -0.05 -0.03 -0.04 2.12 1.99 3nhhA1 VAL 66 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.80 3nhhA1 VAL 66 HG23 -0.00 0.05 -0.08 -0.04 0.95 0.88 3nhhA1 GLU 67 H -0.03 0.57 -0.06 -0.55 8.60 8.53 3nhhA1 GLU 67 HA -0.01 0.04 0.59 -0.75 4.29 4.16 3nhhA1 GLU 67 HB2 -0.02 0.22 0.18 -0.04 2.09 2.44 3nhhA1 GLU 67 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.92 3nhhA1 GLU 67 HG2 -0.00 -0.00 0.04 -0.04 2.34 2.34 3nhhA1 GLU 67 HG3 -0.00 -0.10 0.03 -0.04 2.34 2.23 3nhhA1 ASN 68 H -0.04 0.51 -0.15 -0.55 8.53 8.30 3nhhA1 ASN 68 HA -0.02 0.06 0.40 -0.75 4.76 4.45 3nhhA1 ASN 68 HB2 -0.05 0.06 0.04 -0.04 2.88 2.90 3nhhA1 ASN 68 HB3 -0.03 -0.08 0.05 -0.04 2.79 2.69 3nhhA1 ASN 68 HD21 -0.03 -0.06 -0.01 -0.04 7.03 6.88 3nhhA1 ASN 68 HD22 -0.04 -0.03 -0.02 -0.04 7.74 7.60 3nhhA1 ALA 69 H -0.02 0.19 -0.43 -0.55 8.40 7.59 3nhhA1 ALA 69 HA -0.01 -0.04 0.41 -0.75 4.34 3.94 3nhhA1 ALA 69 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 3nhhA1 LYS 70 H -0.00 0.06 0.21 -0.55 8.42 8.13 3nhhA1 LYS 70 HA -0.00 0.17 0.54 -0.75 4.32 4.28 3nhhA1 LYS 70 HB2 -0.00 -0.07 0.20 -0.04 1.87 1.96 3nhhA1 LYS 70 HB3 -0.00 -0.01 0.04 -0.04 1.79 1.77 3nhhA1 LYS 70 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.44 3nhhA1 LYS 70 HG3 -0.00 0.03 0.07 -0.04 1.46 1.51 3nhhA1 LYS 70 HD2 -0.01 0.16 -0.02 -0.04 1.69 1.77 3nhhA1 LYS 70 HD3 -0.01 -0.05 0.11 -0.04 1.68 1.69 3nhhA1 LYS 70 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.94 3nhhA1 LYS 70 HE3 -0.01 0.03 0.03 -0.04 2.99 3.01 3nhhA1 LYS 71 H 0.00 0.03 0.00 -0.55 8.42 7.89 3nhhA1 LYS 71 HA 0.00 0.24 0.93 -0.75 4.32 4.74 3nhhA1 LYS 71 HB2 0.00 0.09 -0.09 -0.04 1.87 1.84 3nhhA1 LYS 71 HB3 0.00 -0.12 0.11 -0.04 1.79 1.74 3nhhA1 LYS 71 HG2 0.01 -0.15 -0.25 -0.04 1.46 1.03 3nhhA1 LYS 71 HG3 0.00 0.15 -0.08 -0.04 1.46 1.49 3nhhA1 LYS 71 HD2 -0.00 0.03 -0.08 -0.04 1.69 1.60 3nhhA1 LYS 71 HD3 -0.00 0.03 -0.04 -0.04 1.68 1.63 3nhhA1 LYS 71 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 3nhhA1 LYS 71 HE3 -0.01 -0.07 -0.11 -0.04 2.99 2.76 3nhhA1 ILE 72 H 0.00 0.30 0.20 -0.55 8.25 8.20 3nhhA1 ILE 72 HA 0.01 0.27 1.04 -0.75 4.18 4.75 3nhhA1 ILE 72 HB -0.01 0.10 0.03 -0.04 1.89 1.97 3nhhA1 ILE 72 HG12 -0.01 0.06 -0.08 -0.04 1.49 1.42 3nhhA1 ILE 72 HG13 -0.01 -0.07 -0.06 -0.04 1.21 1.03 3nhhA1 ILE 72 HG23 -0.06 -0.03 -0.31 -0.04 0.93 0.50 3nhhA1 ILE 72 HD13 -0.01 0.03 0.06 -0.04 0.88 0.92 3nhhA1 GLU 73 H 0.04 0.51 0.31 -0.55 8.60 8.92 3nhhA1 GLU 73 HA 0.00 0.26 0.99 -0.75 4.29 4.79 3nhhA1 GLU 73 HB2 0.05 -0.13 -0.01 -0.04 2.09 1.96 3nhhA1 GLU 73 HB3 0.00 0.03 0.00 -0.04 1.99 1.98 3nhhA1 GLU 73 HG2 0.00 0.07 -0.25 -0.04 2.34 2.13 3nhhA1 GLU 73 HG3 0.01 -0.08 -0.59 -0.04 2.34 1.63 3nhhA1 VAL 74 H -0.04 0.76 0.33 -0.55 8.24 8.74 3nhhA1 VAL 74 HA -0.13 0.22 0.97 -0.75 4.13 4.44 3nhhA1 VAL 74 HB -0.64 -0.03 -0.11 -0.04 2.12 1.30 3nhhA1 VAL 74 HG13 -0.80 -0.01 -0.26 -0.04 0.97 -0.13 3nhhA1 VAL 74 HG23 -0.35 0.03 -0.14 -0.04 0.95 0.45 3nhhA1 GLU 75 H -0.06 0.45 0.18 -0.55 8.60 8.62 3nhhA1 GLU 75 HA 0.04 0.34 0.99 -0.75 4.29 4.91 3nhhA1 GLU 75 HB2 0.21 -0.04 -0.27 -0.04 2.09 1.95 3nhhA1 GLU 75 HB3 0.47 -0.09 0.08 -0.04 1.99 2.41 3nhhA1 GLU 75 HG2 0.30 0.03 -0.29 -0.04 2.34 2.34 3nhhA1 GLU 75 HG3 0.14 0.11 -0.26 -0.04 2.34 2.28 3nhhA1 PHE 76 H 0.10 0.23 0.18 -0.55 8.34 8.29 3nhhA1 PHE 76 HA 0.03 0.10 0.67 -0.75 4.62 4.66 3nhhA1 PHE 76 HB2 0.05 -0.01 0.15 -0.04 3.15 3.30 3nhhA1 PHE 76 HB3 0.02 0.16 0.15 -0.04 3.06 3.35 3nhhA1 PHE 76 HD2 0.04 0.14 0.13 -0.04 7.28 7.55 3nhhA1 PHE 76 HE2 -0.19 0.01 0.01 -0.04 7.38 7.16 3nhhA1 PHE 76 HZ -0.33 -0.01 -0.06 -0.04 7.32 6.87 3nhhA1 ASP 77 H 0.15 0.17 0.17 -0.55 8.40 8.34 3nhhA1 ASP 77 HA 0.14 0.17 0.79 -0.75 4.63 4.97 3nhhA1 ASP 77 HB2 0.07 0.04 0.07 -0.04 2.71 2.86 3nhhA1 ASP 77 HB3 0.07 0.01 0.14 -0.04 2.70 2.88 3nhhA1 LYS 78 H 0.05 0.00 0.19 -0.55 8.42 8.11 3nhhA1 LYS 78 HA 0.03 0.14 0.44 -0.75 4.32 4.17 3nhhA1 LYS 78 HB2 0.03 -0.01 0.20 -0.04 1.87 2.04 3nhhA1 LYS 78 HB3 0.02 0.01 0.10 -0.04 1.79 1.87 3nhhA1 LYS 78 HG2 0.01 -0.00 0.06 -0.04 1.46 1.49 3nhhA1 LYS 78 HG3 0.01 0.07 0.04 -0.04 1.46 1.54 3nhhA1 LYS 78 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 3nhhA1 LYS 78 HD3 0.01 -0.11 0.07 -0.04 1.68 1.62 3nhhA1 LYS 78 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 3nhhA1 LYS 78 HE3 -0.01 0.10 0.02 -0.04 2.99 3.06 3nhhA1 GLY 79 H 0.04 -0.10 -0.09 -0.55 8.43 7.73 3nhhA1 GLY 79 HA2 0.00 0.15 0.61 -0.51 4.01 4.27 3nhhA1 GLY 79 HA3 0.01 -0.08 0.26 -0.51 4.01 3.70 3nhhA1 GLN 80 H -0.02 0.05 0.09 -0.55 8.47 8.04 3nhhA1 GLN 80 HA -0.05 0.02 0.33 -0.75 4.36 3.91 3nhhA1 GLN 80 HB2 -0.07 -0.01 0.14 -0.04 2.15 2.17 3nhhA1 GLN 80 HB3 -0.07 -0.04 0.11 -0.04 2.02 1.97 3nhhA1 GLN 80 HG2 -0.07 0.00 -0.13 -0.04 2.40 2.16 3nhhA1 GLN 80 HG3 -0.07 -0.04 0.14 -0.04 2.39 2.37 3nhhA1 GLN 80 HE21 -0.12 -0.12 0.02 -0.04 6.97 6.71 3nhhA1 GLN 80 HE22 -0.09 0.02 0.04 -0.04 7.69 7.62 3nhhA1 ARG 81 H -0.08 0.08 0.24 -0.55 8.46 8.15 3nhhA1 ARG 81 HA 0.07 0.24 1.01 -0.75 4.34 4.91 3nhhA1 ARG 81 HB2 -0.23 -0.02 0.11 -0.04 1.90 1.71 3nhhA1 ARG 81 HB3 -0.55 -0.03 0.13 -0.04 1.80 1.31 3nhhA1 ARG 81 HG2 -0.13 0.04 0.01 -0.04 1.67 1.55 3nhhA1 ARG 81 HG3 -0.15 0.11 0.01 -0.04 1.67 1.59 3nhhA1 ARG 81 HD2 -0.42 -0.02 0.02 -0.04 3.22 2.76 3nhhA1 ARG 81 HD3 -1.55 -0.05 0.04 -0.04 3.22 1.62 3nhhA1 THR 82 H -0.07 0.12 0.13 -0.55 8.28 7.92 3nhhA1 THR 82 HA -0.06 0.34 0.80 -0.75 4.39 4.70 3nhhA1 THR 82 HB -0.07 0.00 -0.06 -0.04 4.32 4.16 3nhhA1 THR 82 HG23 -0.09 -0.00 -0.20 -0.04 1.22 0.89 3nhhA1 ASP 83 H -0.05 0.55 0.12 -0.55 8.40 8.47 3nhhA1 ASP 83 HA -0.09 0.23 0.86 -0.75 4.63 4.87 3nhhA1 ASP 83 HB2 -0.06 -0.07 0.18 -0.04 2.71 2.72 3nhhA1 ASP 83 HB3 -0.04 0.11 0.01 -0.04 2.70 2.73 3nhhA1 LYS 84 H -0.18 0.17 0.15 -0.55 8.42 8.01 3nhhA1 LYS 84 HA -0.16 0.17 0.29 -0.75 4.32 3.86 3nhhA1 LYS 84 HB2 -0.27 0.06 0.13 -0.04 1.87 1.75 3nhhA1 LYS 84 HB3 -0.21 0.01 0.12 -0.04 1.79 1.67 3nhhA1 LYS 84 HG2 -0.52 -0.11 0.07 -0.04 1.46 0.86 3nhhA1 LYS 84 HG3 -1.02 0.05 -0.18 -0.04 1.46 0.28 3nhhA1 LYS 84 HD2 -0.27 0.04 0.00 -0.04 1.69 1.42 3nhhA1 LYS 84 HD3 -0.19 -0.00 0.03 -0.04 1.68 1.48 3nhhA1 LYS 84 HE2 -0.08 -0.02 0.01 -0.04 2.99 2.85 3nhhA1 LYS 84 HE3 -0.40 0.00 -0.02 -0.04 2.99 2.53 3nhhA1 TYR 85 H -0.07 -0.04 -0.37 -0.55 8.29 7.26 3nhhA1 TYR 85 HA -0.03 0.25 0.82 -0.75 4.56 4.85 3nhhA1 TYR 85 HB2 -0.05 -0.08 -0.04 -0.04 3.06 2.86 3nhhA1 TYR 85 HB3 -0.03 0.06 0.11 -0.04 2.98 3.08 3nhhA1 TYR 85 HD2 -0.04 0.01 -0.01 -0.04 7.15 7.07 3nhhA1 TYR 85 HE2 -0.03 0.02 -0.03 -0.04 6.85 6.77 3nhhA1 GLY 86 H -0.03 0.51 -0.35 -0.55 8.43 8.01 3nhhA1 GLY 86 HA2 -0.04 0.06 0.23 -0.51 4.01 3.75 3nhhA1 GLY 86 HA3 -0.01 0.09 0.34 -0.51 4.01 3.92 3nhhA1 ARG 87 H 0.02 -0.14 -0.39 -0.55 8.46 7.40 3nhhA1 ARG 87 HA -0.11 0.28 0.78 -0.75 4.34 4.54 3nhhA1 ARG 87 HB2 -0.01 -0.16 -0.01 -0.04 1.90 1.69 3nhhA1 ARG 87 HB3 -0.05 0.07 -0.10 -0.04 1.80 1.68 3nhhA1 ARG 87 HG2 -0.02 0.06 -0.10 -0.04 1.67 1.56 3nhhA1 ARG 87 HG3 0.05 -0.05 -0.17 -0.04 1.67 1.46 3nhhA1 ARG 87 HD2 -0.03 0.02 -0.17 -0.04 3.22 3.01 3nhhA1 ARG 87 HD3 -0.07 0.01 -0.09 -0.04 3.22 3.03 3nhhA1 GLY 88 H -0.46 0.53 0.36 -0.55 8.43 8.32 3nhhA1 GLY 88 HA2 -0.16 0.27 0.78 -0.51 4.01 4.39 3nhhA1 GLY 88 HA3 -0.86 -0.01 0.36 -0.51 4.01 2.99 3nhhA1 LEU 89 H 0.12 0.63 0.17 -0.55 8.37 8.74 3nhhA1 LEU 89 HA 0.02 0.37 0.91 -0.75 4.35 4.90 3nhhA1 LEU 89 HB2 0.05 0.07 -0.00 -0.04 1.64 1.71 3nhhA1 LEU 89 HB3 -0.01 -0.05 -0.06 -0.04 1.64 1.48 3nhhA1 LEU 89 HG -0.03 -0.01 -0.40 -0.04 1.64 1.16 3nhhA1 LEU 89 HD13 -0.04 -0.02 -0.21 -0.04 0.93 0.62 3nhhA1 LEU 89 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.73 3nhhA1 ALA 90 H -0.04 0.47 0.23 -0.55 8.40 8.51 3nhhA1 ALA 90 HA -0.23 0.14 0.77 -0.75 4.34 4.27 3nhhA1 ALA 90 HB3 -0.33 -0.00 -0.31 -0.04 1.41 0.73 3nhhA1 TYR 91 H -0.07 0.67 0.30 -0.55 8.29 8.64 3nhhA1 TYR 91 HA -0.05 0.06 0.95 -0.75 4.56 4.77 3nhhA1 TYR 91 HB2 0.15 0.05 0.04 -0.04 3.06 3.26 3nhhA1 TYR 91 HB3 -0.14 -0.06 0.01 -0.04 2.98 2.74 3nhhA1 TYR 91 HD2 0.09 0.14 -0.03 -0.04 7.15 7.31 3nhhA1 TYR 91 HE2 0.03 0.02 -0.15 -0.04 6.85 6.71 3nhhA1 ILE 92 H -0.08 0.05 0.17 -0.55 8.25 7.83 3nhhA1 ILE 92 HA -0.06 0.34 0.72 -0.75 4.18 4.43 3nhhA1 ILE 92 HB -0.06 -0.13 0.07 -0.04 1.89 1.72 3nhhA1 ILE 92 HG12 -0.05 -0.04 -0.11 -0.04 1.49 1.24 3nhhA1 ILE 92 HG13 -0.03 0.05 -0.13 -0.04 1.21 1.05 3nhhA1 ILE 92 HG23 -0.07 0.03 -0.17 -0.04 0.93 0.68 3nhhA1 ILE 92 HD13 -0.19 0.03 -0.32 -0.04 0.88 0.36 3nhhA1 TYR 93 H 0.12 0.72 0.31 -0.55 8.29 8.89 3nhhA1 TYR 93 HA -0.01 0.21 0.81 -0.75 4.56 4.82 3nhhA1 TYR 93 HB2 -0.02 -0.01 -0.02 -0.04 3.06 2.97 3nhhA1 TYR 93 HB3 -0.01 -0.09 -0.29 -0.04 2.98 2.55 3nhhA1 TYR 93 HD2 -0.01 0.10 -0.52 -0.04 7.15 6.68 3nhhA1 TYR 93 HE2 0.01 0.03 -0.17 -0.04 6.85 6.68 3nhhA1 ALA 94 H 0.06 0.70 0.14 -0.55 8.40 8.75 3nhhA1 ALA 94 HA 0.02 0.22 0.94 -0.75 4.34 4.78 3nhhA1 ALA 94 HB3 -0.01 0.03 0.06 -0.04 1.41 1.44 3nhhA1 ASP 95 H 0.02 0.83 0.27 -0.55 8.40 8.97 3nhhA1 ASP 95 HA 0.01 0.03 0.37 -0.75 4.63 4.29 3nhhA1 ASP 95 HB2 0.01 0.14 -0.13 -0.04 2.71 2.69 3nhhA1 ASP 95 HB3 0.01 0.04 0.24 -0.04 2.70 2.94 3nhhA1 GLY 96 H 0.06 0.08 -0.30 -0.55 8.43 7.72 3nhhA1 GLY 96 HA2 0.01 -0.02 0.17 -0.51 4.01 3.66 3nhhA1 GLY 96 HA3 0.02 0.12 0.30 -0.51 4.01 3.94 3nhhA1 LYS 97 H 0.08 0.55 -0.67 -0.55 8.42 7.83 3nhhA1 LYS 97 HA 0.10 0.13 0.84 -0.75 4.32 4.63 3nhhA1 LYS 97 HB2 0.03 0.16 0.12 -0.04 1.87 2.14 3nhhA1 LYS 97 HB3 0.03 -0.03 -0.07 -0.04 1.79 1.68 3nhhA1 LYS 97 HG2 0.03 -0.03 -0.01 -0.04 1.46 1.42 3nhhA1 LYS 97 HG3 0.03 0.12 -0.03 -0.04 1.46 1.53 3nhhA1 LYS 97 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 3nhhA1 LYS 97 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 3nhhA1 LYS 97 HE2 0.01 0.04 0.01 -0.04 2.99 3.00 3nhhA1 LYS 97 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 3nhhA1 MET 98 H 0.03 0.18 0.08 -0.55 8.47 8.21 3nhhA1 MET 98 HA -0.58 0.18 0.50 -0.75 4.52 3.86 3nhhA1 MET 98 HB2 -0.29 0.11 0.07 -0.04 2.15 2.00 3nhhA1 MET 98 HB3 -0.20 -0.13 0.10 -0.04 2.03 1.76 3nhhA1 MET 98 HG2 -0.44 -0.06 0.03 -0.04 2.63 2.13 3nhhA1 MET 98 HG3 -1.27 0.08 -0.13 -0.04 2.56 1.20 3nhhA1 MET 98 HE3 -0.49 0.03 -0.05 -0.04 2.10 1.56 3nhhA1 VAL 99 H -0.17 0.83 0.43 -0.55 8.24 8.78 3nhhA1 VAL 99 HA 0.04 0.10 0.45 -0.75 4.13 3.97 3nhhA1 VAL 99 HB -0.03 -0.03 0.08 -0.04 2.12 2.10 3nhhA1 VAL 99 HG13 0.07 0.01 -0.11 -0.04 0.97 0.90 3nhhA1 VAL 99 HG23 -0.03 0.02 -0.10 -0.04 0.95 0.81 3nhhA1 ASN 100 H -0.06 0.12 0.01 -0.55 8.53 8.05 3nhhA1 ASN 100 HA 0.04 0.12 0.31 -0.75 4.76 4.48 3nhhA1 ASN 100 HB2 0.07 -0.05 -0.02 -0.04 2.88 2.84 3nhhA1 ASN 100 HB3 0.09 0.16 -0.03 -0.04 2.79 2.98 3nhhA1 ASN 100 HD21 -0.00 0.02 0.29 -0.04 7.03 7.30 3nhhA1 ASN 100 HD22 0.10 0.60 0.07 -0.04 7.74 8.48 3nhhA1 GLU 101 H -0.05 0.08 -0.46 -0.55 8.60 7.63 3nhhA1 GLU 101 HA 0.00 0.06 0.25 -0.75 4.29 3.85 3nhhA1 GLU 101 HB2 -0.08 -0.06 0.00 -0.04 2.09 1.92 3nhhA1 GLU 101 HB3 -0.05 0.13 0.05 -0.04 1.99 2.08 3nhhA1 GLU 101 HG2 -0.01 0.02 -0.17 -0.04 2.34 2.14 3nhhA1 GLU 101 HG3 -0.03 -0.01 -0.06 -0.04 2.34 2.21 3nhhA1 ALA 102 H 0.03 0.36 -0.21 -0.55 8.40 8.03 3nhhA1 ALA 102 HA 0.06 0.04 0.27 -0.75 4.34 3.96 3nhhA1 ALA 102 HB3 0.22 0.02 0.03 -0.04 1.41 1.65 3nhhA1 LEU 103 H 0.07 0.54 -0.27 -0.55 8.37 8.16 3nhhA1 LEU 103 HA -0.41 0.04 0.39 -0.75 4.35 3.62 3nhhA1 LEU 103 HB2 0.01 0.14 0.03 -0.04 1.64 1.78 3nhhA1 LEU 103 HB3 -0.06 -0.06 -0.28 -0.04 1.64 1.20 3nhhA1 LEU 103 HG 0.18 -0.00 -0.05 -0.04 1.64 1.73 3nhhA1 LEU 103 HD13 0.06 -0.00 -0.10 -0.04 0.93 0.85 3nhhA1 LEU 103 HD23 -0.06 0.01 -0.04 -0.04 0.89 0.76 3nhhA1 VAL 104 H -0.00 0.45 -0.19 -0.55 8.24 7.94 3nhhA1 VAL 104 HA 0.03 0.14 0.42 -0.75 4.13 3.96 3nhhA1 VAL 104 HB 0.03 0.08 0.15 -0.04 2.12 2.33 3nhhA1 VAL 104 HG13 0.08 0.03 -0.12 -0.04 0.97 0.92 3nhhA1 VAL 104 HG23 0.05 0.03 -0.16 -0.04 0.95 0.83 3nhhA1 ARG 105 H -0.01 0.61 -0.15 -0.55 8.46 8.37 3nhhA1 ARG 105 HA 0.01 0.07 0.15 -0.75 4.34 3.82 3nhhA1 ARG 105 HB2 0.01 -0.04 0.08 -0.04 1.90 1.91 3nhhA1 ARG 105 HB3 0.01 0.08 0.06 -0.04 1.80 1.91 3nhhA1 ARG 105 HG2 0.02 -0.05 -0.02 -0.04 1.67 1.57 3nhhA1 ARG 105 HG3 0.01 0.03 -0.10 -0.04 1.67 1.57 3nhhA1 ARG 105 HD2 -0.00 0.09 0.17 -0.04 3.22 3.44 3nhhA1 ARG 105 HD3 -0.00 -0.07 0.07 -0.04 3.22 3.18 3nhhA1 GLN 106 H -0.11 0.25 -0.83 -0.55 8.47 7.23 3nhhA1 GLN 106 HA -0.07 0.11 0.58 -0.75 4.36 4.23 3nhhA1 GLN 106 HB2 -0.49 0.10 0.11 -0.04 2.15 1.84 3nhhA1 GLN 106 HB3 -0.33 -0.09 0.10 -0.04 2.02 1.65 3nhhA1 GLN 106 HG2 -0.06 0.10 -0.03 -0.04 2.40 2.37 3nhhA1 GLN 106 HG3 -0.16 -0.08 -0.02 -0.04 2.39 2.09 3nhhA1 GLN 106 HE21 0.03 -0.00 -0.07 -0.04 6.97 6.89 3nhhA1 GLN 106 HE22 0.04 -0.04 -0.15 -0.04 7.69 7.50 3nhhA1 GLY 107 H 0.00 0.73 -0.13 -0.55 8.43 8.49 3nhhA1 GLY 107 HA2 0.04 0.06 0.35 -0.51 4.01 3.94 3nhhA1 GLY 107 HA3 -0.09 0.14 0.38 -0.51 4.01 3.94 3nhhA1 LEU 108 H -0.20 0.53 -0.07 -0.55 8.37 8.09 3nhhA1 LEU 108 HA -0.25 0.15 0.84 -0.75 4.35 4.33 3nhhA1 LEU 108 HB2 -0.37 0.03 0.04 -0.04 1.64 1.31 3nhhA1 LEU 108 HB3 -0.17 -0.11 0.15 -0.04 1.64 1.46 3nhhA1 LEU 108 HG -0.29 0.17 -0.30 -0.04 1.64 1.18 3nhhA1 LEU 108 HD13 -0.40 -0.01 -0.09 -0.04 0.93 0.39 3nhhA1 LEU 108 HD23 -0.12 -0.01 -0.04 -0.04 0.89 0.67 3nhhA1 ALA 109 H -0.12 0.28 -0.08 -0.55 8.40 7.93 3nhhA1 ALA 109 HA -0.08 0.22 0.57 -0.75 4.34 4.30 3nhhA1 ALA 109 HB3 -0.01 -0.03 -0.31 -0.04 1.41 1.01 3nhhA1 LYS 110 H -0.01 0.55 0.22 -0.55 8.42 8.62 3nhhA1 LYS 110 HA 0.16 0.17 0.94 -0.75 4.32 4.84 3nhhA1 LYS 110 HB2 0.01 -0.03 -0.01 -0.04 1.87 1.80 3nhhA1 LYS 110 HB3 0.11 0.09 0.01 -0.04 1.79 1.96 3nhhA1 LYS 110 HG2 -0.09 0.06 -0.09 -0.04 1.46 1.29 3nhhA1 LYS 110 HG3 -0.18 -0.01 -0.14 -0.04 1.46 1.09 3nhhA1 LYS 110 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 3nhhA1 LYS 110 HD3 0.10 0.02 -0.03 -0.04 1.68 1.73 3nhhA1 LYS 110 HE2 -0.30 0.04 -0.07 -0.04 2.99 2.61 3nhhA1 LYS 110 HE3 -0.10 -0.04 -0.06 -0.04 2.99 2.75 3nhhA1 VAL 111 H 0.13 0.12 0.13 -0.55 8.24 8.07 3nhhA1 VAL 111 HA 0.07 0.35 0.64 -0.75 4.13 4.44 3nhhA1 VAL 111 HB 0.05 -0.03 0.12 -0.04 2.12 2.22 3nhhA1 VAL 111 HG13 0.04 -0.00 -0.06 -0.04 0.97 0.90 3nhhA1 VAL 111 HG23 0.06 -0.01 -0.10 -0.04 0.95 0.86 3nhhA1 ALA 112 H 0.06 0.61 0.03 -0.55 8.40 8.55 3nhhA1 ALA 112 HA -0.10 0.05 0.49 -0.75 4.34 4.02 3nhhA1 ALA 112 HB3 -0.08 0.03 -0.35 -0.04 1.41 0.96 3nhhA1 TYR 113 H -0.40 0.16 0.05 -0.55 8.29 7.55 3nhhA1 TYR 113 HA -0.39 0.04 0.27 -0.75 4.56 3.73 3nhhA1 TYR 113 HB2 0.02 0.14 -0.17 -0.04 3.06 3.02 3nhhA1 TYR 113 HB3 0.12 -0.03 0.17 -0.04 2.98 3.21 3nhhA1 TYR 113 HD2 0.06 0.07 -0.15 -0.04 7.15 7.09 3nhhA1 TYR 113 HE2 0.06 0.01 -0.04 -0.04 6.85 6.85 3nhhA1 VAL 114 H -0.19 0.09 -0.18 -0.55 8.24 7.41 3nhhA1 VAL 114 HA 0.03 0.16 0.73 -0.75 4.13 4.29 3nhhA1 VAL 114 HB -0.06 -0.01 0.11 -0.04 2.12 2.12 3nhhA1 VAL 114 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 3nhhA1 VAL 114 HG23 0.00 -0.01 -0.19 -0.04 0.95 0.71 3nhhA1 TYR 115 H 0.19 0.29 0.06 -0.55 8.29 8.29 3nhhA1 TYR 115 HA 0.04 0.15 0.67 -0.75 4.56 4.67 3nhhA1 TYR 115 HB2 0.04 0.00 0.02 -0.04 3.06 3.08 3nhhA1 TYR 115 HB3 0.03 0.04 0.02 -0.04 2.98 3.04 3nhhA1 TYR 115 HD2 0.06 0.05 -0.01 -0.04 7.15 7.21 3nhhA1 TYR 115 HE2 0.10 0.03 -0.01 -0.04 6.85 6.92 3nhhA1 LYS 116 H 0.15 0.15 0.12 -0.55 8.42 8.29 3nhhA1 LYS 116 HA 0.07 0.01 0.35 -0.75 4.32 4.00 3nhhA1 LYS 116 HB2 0.07 0.03 0.16 -0.04 1.87 2.08 3nhhA1 LYS 116 HB3 0.06 0.04 0.04 -0.04 1.79 1.89 3nhhA1 LYS 116 HG2 0.04 -0.07 0.07 -0.04 1.46 1.46 3nhhA1 LYS 116 HG3 0.04 0.03 0.04 -0.04 1.46 1.53 3nhhA1 LYS 116 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 3nhhA1 LYS 116 HD3 0.03 0.00 -0.05 -0.04 1.68 1.62 3nhhA1 LYS 116 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 3nhhA1 LYS 116 HE3 0.02 -0.00 0.00 -0.04 2.99 2.97 3nhhA1 GLY 117 H 0.05 0.13 0.15 -0.55 8.43 8.22 3nhhA1 GLY 117 HA2 0.04 0.03 0.36 -0.51 4.01 3.92 3nhhA1 GLY 117 HA3 0.04 0.17 0.31 -0.51 4.01 4.01 3nhhA1 ASN 118 H 0.09 0.52 -0.67 -0.55 8.53 7.93 3nhhA1 ASN 118 HA 0.07 -0.02 0.69 -0.75 4.76 4.75 3nhhA1 ASN 118 HB2 0.09 0.07 -0.01 -0.04 2.88 2.99 3nhhA1 ASN 118 HB3 0.10 -0.00 0.28 -0.04 2.79 3.12 3nhhA1 ASN 118 HD21 0.01 0.60 0.02 -0.04 7.03 7.62 3nhhA1 ASN 118 HD22 0.02 -0.05 0.02 -0.04 7.74 7.69 3nhhA1 ASN 119 H 0.08 0.10 -0.10 -0.55 8.53 8.06 3nhhA1 ASN 119 HA 0.15 0.21 0.87 -0.75 4.76 5.24 3nhhA1 ASN 119 HB2 0.08 -0.03 0.08 -0.04 2.88 2.97 3nhhA1 ASN 119 HB3 0.09 0.22 -0.33 -0.04 2.79 2.72 3nhhA1 ASN 119 HD21 0.03 0.04 -0.05 -0.04 7.03 7.01 3nhhA1 ASN 119 HD22 0.04 0.01 -0.04 -0.04 7.74 7.71 3nhhA1 THR 120 H 0.07 0.15 0.02 -0.55 8.28 7.97 3nhhA1 THR 120 HA -0.02 0.11 0.39 -0.75 4.39 4.12 3nhhA1 THR 120 HB -0.37 0.02 0.06 -0.04 4.32 3.99 3nhhA1 THR 120 HG23 -0.13 0.04 0.00 -0.04 1.22 1.09 3nhhA1 HIS 121 H 0.02 0.09 -0.30 -0.55 8.41 7.68 3nhhA1 HIS 121 HA -0.07 0.26 0.78 -0.75 4.63 4.85 3nhhA1 HIS 121 HB2 -0.29 0.03 -0.03 -0.04 3.26 2.94 3nhhA1 HIS 121 HB3 -0.16 -0.04 0.12 -0.04 3.20 3.08 3nhhA1 HIS 121 HD2 -2.25 -0.02 -0.07 -0.04 6.97 4.58 3nhhA1 HIS 121 HE1 -0.09 0.10 -0.09 -0.04 7.75 7.62 3nhhA1 GLU 122 H 0.09 0.50 -0.50 -0.55 8.60 8.15 3nhhA1 GLU 122 HA 0.10 0.07 0.33 -0.75 4.29 4.03 3nhhA1 GLU 122 HB2 0.07 0.02 0.10 -0.04 2.09 2.25 3nhhA1 GLU 122 HB3 0.05 0.01 0.11 -0.04 1.99 2.12 3nhhA1 GLU 122 HG2 0.03 -0.01 -0.33 -0.04 2.34 1.99 3nhhA1 GLU 122 HG3 0.04 -0.01 -0.02 -0.04 2.34 2.31 3nhhA1 GLN 123 H 0.04 0.21 -0.09 -0.55 8.47 8.08 3nhhA1 GLN 123 HA 0.02 0.08 0.36 -0.75 4.36 4.05 3nhhA1 GLN 123 HB2 0.02 0.03 0.08 -0.04 2.15 2.24 3nhhA1 GLN 123 HB3 0.01 0.05 -0.02 -0.04 2.02 2.03 3nhhA1 GLN 123 HG2 0.02 -0.01 0.04 -0.04 2.40 2.41 3nhhA1 GLN 123 HG3 0.01 0.06 0.02 -0.04 2.39 2.43 3nhhA1 GLN 123 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.94 3nhhA1 GLN 123 HE22 -0.00 0.02 0.02 -0.04 7.69 7.68 3nhhA1 LEU 124 H 0.04 0.10 -0.24 -0.55 8.37 7.71 3nhhA1 LEU 124 HA -0.01 0.08 0.50 -0.75 4.35 4.17 3nhhA1 LEU 124 HB2 -0.01 0.02 0.09 -0.04 1.64 1.69 3nhhA1 LEU 124 HB3 -0.02 0.06 0.10 -0.04 1.64 1.74 3nhhA1 LEU 124 HG -0.05 -0.01 -0.17 -0.04 1.64 1.37 3nhhA1 LEU 124 HD13 -0.04 0.01 0.02 -0.04 0.93 0.88 3nhhA1 LEU 124 HD23 -0.22 -0.00 -0.03 -0.04 0.89 0.59 3nhhA1 LEU 125 H 0.04 0.52 -0.15 -0.55 8.37 8.23 3nhhA1 LEU 125 HA 0.01 0.04 0.54 -0.75 4.35 4.19 3nhhA1 LEU 125 HB2 0.06 0.09 0.08 -0.04 1.64 1.83 3nhhA1 LEU 125 HB3 0.05 -0.02 0.02 -0.04 1.64 1.66 3nhhA1 LEU 125 HG 0.09 0.21 -0.01 -0.04 1.64 1.89 3nhhA1 LEU 125 HD13 0.13 0.01 -0.16 -0.04 0.93 0.87 3nhhA1 LEU 125 HD23 -0.00 -0.05 -0.15 -0.04 0.89 0.65 3nhhA1 ARG 126 H 0.02 0.57 -0.04 -0.55 8.46 8.46 3nhhA1 ARG 126 HA 0.00 0.01 0.49 -0.75 4.34 4.10 3nhhA1 ARG 126 HB2 0.00 0.05 0.14 -0.04 1.90 2.05 3nhhA1 ARG 126 HB3 -0.02 -0.01 0.02 -0.04 1.80 1.75 3nhhA1 ARG 126 HG2 0.01 -0.03 0.03 -0.04 1.67 1.64 3nhhA1 ARG 126 HG3 0.02 0.12 0.01 -0.04 1.67 1.78 3nhhA1 ARG 126 HD2 -0.00 -0.02 -0.06 -0.04 3.22 3.10 3nhhA1 ARG 126 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.17 3nhhA1 LYS 127 H -0.01 0.53 -0.15 -0.55 8.42 8.23 3nhhA1 LYS 127 HA -0.04 0.02 0.51 -0.75 4.32 4.07 3nhhA1 LYS 127 HB2 -0.02 0.00 0.12 -0.04 1.87 1.94 3nhhA1 LYS 127 HB3 -0.01 0.15 0.16 -0.04 1.79 2.05 3nhhA1 LYS 127 HG2 -0.02 -0.02 -0.01 -0.04 1.46 1.38 3nhhA1 LYS 127 HG3 -0.02 0.01 -0.22 -0.04 1.46 1.18 3nhhA1 LYS 127 HD2 -0.04 -0.05 0.10 -0.04 1.69 1.66 3nhhA1 LYS 127 HD3 -0.03 -0.01 0.04 -0.04 1.68 1.65 3nhhA1 LYS 127 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 3nhhA1 LYS 127 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.93 3nhhA1 ALA 128 H -0.01 0.38 -0.18 -0.55 8.40 8.04 3nhhA1 ALA 128 HA -0.01 0.03 0.46 -0.75 4.34 4.07 3nhhA1 ALA 128 HB3 0.00 0.02 0.12 -0.04 1.41 1.52 3nhhA1 GLU 129 H -0.00 0.51 -0.18 -0.55 8.60 8.38 3nhhA1 GLU 129 HA 0.07 0.11 0.34 -0.75 4.29 4.06 3nhhA1 GLU 129 HB2 0.08 -0.02 0.14 -0.04 2.09 2.24 3nhhA1 GLU 129 HB3 -0.02 0.09 0.18 -0.04 1.99 2.20 3nhhA1 GLU 129 HG2 -0.27 0.01 -0.12 -0.04 2.34 1.93 3nhhA1 GLU 129 HG3 0.40 0.05 0.10 -0.04 2.34 2.86 3nhhA1 ALA 130 H -0.09 0.51 -0.13 -0.55 8.40 8.15 3nhhA1 ALA 130 HA -0.24 0.00 0.46 -0.75 4.34 3.80 3nhhA1 ALA 130 HB3 -0.10 0.03 0.15 -0.04 1.41 1.45 3nhhA1 GLN 131 H -0.07 0.47 -0.21 -0.55 8.47 8.12 3nhhA1 GLN 131 HA -0.07 0.00 0.39 -0.75 4.36 3.93 3nhhA1 GLN 131 HB2 -0.03 0.12 0.17 -0.04 2.15 2.37 3nhhA1 GLN 131 HB3 -0.03 -0.03 0.04 -0.04 2.02 1.95 3nhhA1 GLN 131 HG2 -0.03 -0.05 0.03 -0.04 2.40 2.30 3nhhA1 GLN 131 HG3 -0.04 0.06 0.08 -0.04 2.39 2.45 3nhhA1 GLN 131 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.85 3nhhA1 GLN 131 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 3nhhA1 ALA 132 H -0.04 0.58 0.03 -0.55 8.40 8.43 3nhhA1 ALA 132 HA 0.03 0.03 0.50 -0.75 4.34 4.15 3nhhA1 ALA 132 HB3 0.18 0.03 0.04 -0.04 1.41 1.62 3nhhA1 LYS 133 H -0.37 0.70 -0.19 -0.55 8.42 8.00 3nhhA1 LYS 133 HA -0.55 0.02 0.43 -0.75 4.32 3.47 3nhhA1 LYS 133 HB2 -1.55 0.00 0.11 -0.04 1.87 0.39 3nhhA1 LYS 133 HB3 -0.56 0.07 0.18 -0.04 1.79 1.44 3nhhA1 LYS 133 HG2 -0.38 0.01 -0.05 -0.04 1.46 1.00 3nhhA1 LYS 133 HG3 -0.77 0.01 0.08 -0.04 1.46 0.74 3nhhA1 LYS 133 HD2 -0.45 -0.03 -0.00 -0.04 1.69 1.17 3nhhA1 LYS 133 HD3 -0.46 -0.03 0.00 -0.04 1.68 1.15 3nhhA1 LYS 133 HE2 -2.78 0.01 -0.01 -0.04 2.99 0.18 3nhhA1 LYS 133 HE3 -0.96 0.02 -0.06 -0.04 2.99 1.95 3nhhA1 LYS 134 H -0.17 0.58 -0.05 -0.55 8.42 8.22 3nhhA1 LYS 134 HA -0.09 0.00 0.46 -0.75 4.32 3.94 3nhhA1 LYS 134 HB2 -0.10 0.08 0.17 -0.04 1.87 1.98 3nhhA1 LYS 134 HB3 -0.06 0.08 0.14 -0.04 1.79 1.90 3nhhA1 LYS 134 HG2 -0.04 -0.02 -0.03 -0.04 1.46 1.32 3nhhA1 LYS 134 HG3 -0.05 -0.02 0.10 -0.04 1.46 1.45 3nhhA1 LYS 134 HD2 -0.05 -0.02 -0.01 -0.04 1.69 1.57 3nhhA1 LYS 134 HD3 -0.04 -0.05 0.01 -0.04 1.68 1.55 3nhhA1 LYS 134 HE2 -0.06 -0.05 0.01 -0.04 2.99 2.85 3nhhA1 LYS 134 HE3 -0.09 0.06 0.04 -0.04 2.99 2.96 3nhhA1 GLU 135 H -0.04 0.55 -0.18 -0.55 8.60 8.38 3nhhA1 GLU 135 HA -0.01 0.07 0.68 -0.75 4.29 4.27 3nhhA1 GLU 135 HB2 0.01 0.07 0.12 -0.04 2.09 2.24 3nhhA1 GLU 135 HB3 0.01 -0.08 0.12 -0.04 1.99 1.99 3nhhA1 GLU 135 HG2 -0.00 -0.06 0.03 -0.04 2.34 2.27 3nhhA1 GLU 135 HG3 -0.02 -0.00 -0.02 -0.04 2.34 2.26 3nhhA1 LYS 136 H 0.01 0.36 -0.66 -0.55 8.42 7.58 3nhhA1 LYS 136 HA 0.13 0.21 0.18 -0.75 4.32 4.09 3nhhA1 LYS 136 HB2 0.03 0.08 -0.39 -0.04 1.87 1.55 3nhhA1 LYS 136 HB3 0.05 -0.16 0.16 -0.04 1.79 1.80 3nhhA1 LYS 136 HG2 0.03 0.17 0.02 -0.04 1.46 1.64 3nhhA1 LYS 136 HG3 0.02 -0.08 -0.07 -0.04 1.46 1.29 3nhhA1 LYS 136 HD2 0.05 -0.15 0.10 -0.04 1.69 1.65 3nhhA1 LYS 136 HD3 0.07 0.21 0.14 -0.04 1.68 2.05 3nhhA1 LYS 136 HE2 0.02 -0.06 0.02 -0.04 2.99 2.93 3nhhA1 LYS 136 HE3 0.03 -0.06 0.04 -0.04 2.99 2.96 3nhhA1 LEU 137 H 0.12 0.48 -0.26 -0.55 8.37 8.17 3nhhA1 LEU 137 HA 0.00 0.02 0.36 -0.75 4.35 3.98 3nhhA1 LEU 137 HB2 0.10 -0.00 -0.01 -0.04 1.64 1.70 3nhhA1 LEU 137 HB3 -0.03 0.12 -0.26 -0.04 1.64 1.44 3nhhA1 LEU 137 HG 0.02 0.01 -0.04 -0.04 1.64 1.60 3nhhA1 LEU 137 HD13 -0.00 0.02 0.04 -0.04 0.93 0.95 3nhhA1 LEU 137 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 3nhhA1 ASN 138 H -0.10 0.12 0.17 -0.55 8.53 8.17 3nhhA1 ASN 138 HA -0.45 -0.03 0.39 -0.75 4.76 3.92 3nhhA1 ASN 138 HB2 -0.39 0.19 -0.13 -0.04 2.88 2.51 3nhhA1 ASN 138 HB3 -0.94 -0.03 0.14 -0.04 2.79 1.92 3nhhA1 ASN 138 HD21 -0.09 -0.10 0.02 -0.04 7.03 6.82 3nhhA1 ASN 138 HD22 -0.18 0.64 0.05 -0.04 7.74 8.20 3nhhA1 ILE 139 H -0.76 0.55 0.34 -0.55 8.25 7.83 3nhhA1 ILE 139 HA -0.49 -0.06 0.44 -0.75 4.18 3.32 3nhhA1 ILE 139 HB -0.90 0.20 0.17 -0.04 1.89 1.32 3nhhA1 ILE 139 HG12 -0.25 -0.07 0.03 -0.04 1.49 1.15 3nhhA1 ILE 139 HG13 -0.46 0.04 0.14 -0.04 1.21 0.89 3nhhA1 ILE 139 HG23 -1.28 -0.03 -0.19 -0.04 0.93 -0.61 3nhhA1 ILE 139 HD13 -0.32 -0.04 -0.23 -0.04 0.88 0.25 3nhhA1 TRP 140 H -0.34 0.65 -0.31 -0.55 7.97 7.42 3nhhA1 TRP 140 HA -0.05 0.10 0.62 -0.75 4.62 4.53 3nhhA1 TRP 140 HB2 -0.07 0.03 -0.14 -0.04 3.23 3.00 3nhhA1 TRP 140 HB3 -0.05 -0.01 0.16 -0.04 3.23 3.29 3nhhA1 TRP 140 HD1 -0.09 0.07 -0.24 -0.04 7.22 6.92 3nhhA1 TRP 140 HE1 -0.07 -0.00 0.03 -0.04 10.20 10.11 3nhhA1 TRP 140 HE3 -0.03 0.07 -0.03 -0.04 7.59 7.56 3nhhA1 TRP 140 HZ2 -0.04 -0.07 0.02 -0.04 7.44 7.30 3nhhA1 TRP 140 HZ3 -0.03 -0.03 -0.04 -0.04 7.13 7.00 3nhhA1 TRP 140 HH2 -0.03 -0.06 -0.02 -0.04 7.19 7.04 3nhhA1 SER 141 H -0.05 0.58 -0.71 -0.55 8.46 7.73 3nhhA1 SER 141 HA 0.07 0.21 0.59 -0.75 4.49 4.61 3nhhA1 SER 141 HB2 0.05 -0.10 0.09 -0.04 3.95 3.95 3nhhA1 SER 141 HB3 0.01 0.14 0.03 -0.04 3.93 4.08