============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 6 0.900 28.583 59.793 45.799 -99.200 -91.000 PHE 13 1.000 31.216 61.565 54.042 -99.200 -91.000 PHE 15 1.000 41.370 59.010 58.523 -99.200 -91.000 HIS 16 0.900 37.326 61.786 59.222 -99.200 -91.000 PHE 18 1.000 36.308 50.829 58.732 -99.200 -91.000 TYR 24 0.840 44.327 58.899 67.178 -99.200 -91.000 PHE 38 1.000 40.686 48.588 50.036 -99.200 -91.000 PHE 41 1.000 46.281 44.316 50.227 -99.200 -91.000 PHE 68 1.000 41.672 61.641 54.017 -99.200 -91.000 PHE 71 1.000 42.271 55.591 54.220 -99.200 -91.000 PHE 72 1.000 43.747 60.001 48.732 -99.200 -91.000 TYR 85 0.840 44.486 42.292 36.764 -99.200 -91.000 PHE 86 1.000 40.491 49.102 32.819 -99.200 -91.000 HIS 89 0.900 46.329 41.326 33.122 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a4pB1 PRO 1 HA 0.02 -0.02 0.36 -0.51 4.44 4.29 1a4pB1 PRO 1 HB2 0.04 -0.04 0.08 -0.04 2.28 2.31 1a4pB1 PRO 1 HB3 0.02 -0.01 0.02 -0.04 2.02 2.01 1a4pB1 PRO 1 HG2 0.02 0.01 0.03 -0.04 2.03 2.05 1a4pB1 PRO 1 HG3 0.02 0.01 0.05 -0.04 2.03 2.07 1a4pB1 PRO 1 HD2 0.03 0.01 0.02 -0.04 3.68 3.71 1a4pB1 PRO 1 HD3 0.02 0.02 0.03 -0.04 3.65 3.68 1a4pB1 SER 2 H 0.05 0.17 0.15 -0.55 8.46 8.29 1a4pB1 SER 2 HA 0.02 0.28 0.69 -0.75 4.49 4.72 1a4pB1 SER 2 HB2 0.02 0.05 0.20 -0.04 3.95 4.18 1a4pB1 SER 2 HB3 0.02 0.14 -0.32 -0.04 3.93 3.74 1a4pB1 GLN 3 H 0.02 0.25 0.19 -0.55 8.47 8.38 1a4pB1 GLN 3 HA 0.03 0.15 0.52 -0.75 4.36 4.30 1a4pB1 GLN 3 HB2 0.02 0.01 0.16 -0.04 2.15 2.29 1a4pB1 GLN 3 HB3 0.03 0.06 -0.00 -0.04 2.02 2.07 1a4pB1 GLN 3 HG2 -0.03 0.03 0.06 -0.04 2.40 2.42 1a4pB1 GLN 3 HG3 -0.01 -0.01 0.05 -0.04 2.39 2.37 1a4pB1 GLN 3 HE21 -0.01 0.04 0.01 -0.04 6.97 6.97 1a4pB1 GLN 3 HE22 -0.03 -0.00 0.00 -0.04 7.69 7.62 1a4pB1 MET 4 H 0.04 0.10 -0.06 -0.55 8.47 8.00 1a4pB1 MET 4 HA 0.05 0.17 0.47 -0.75 4.52 4.45 1a4pB1 MET 4 HB2 0.03 -0.04 0.08 -0.04 2.15 2.18 1a4pB1 MET 4 HB3 0.03 0.07 -0.06 -0.04 2.03 2.03 1a4pB1 MET 4 HG2 0.02 -0.04 0.02 -0.04 2.63 2.60 1a4pB1 MET 4 HG3 0.02 0.06 0.01 -0.04 2.56 2.62 1a4pB1 MET 4 HE3 0.03 0.01 -0.01 -0.04 2.10 2.09 1a4pB1 GLU 5 H 0.05 0.03 -0.26 -0.55 8.60 7.88 1a4pB1 GLU 5 HA 0.03 0.12 0.44 -0.75 4.29 4.12 1a4pB1 GLU 5 HB2 0.05 -0.08 0.12 -0.04 2.09 2.15 1a4pB1 GLU 5 HB3 0.04 0.07 0.00 -0.04 1.99 2.06 1a4pB1 GLU 5 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 1a4pB1 GLU 5 HG3 0.02 -0.07 -0.02 -0.04 2.34 2.24 1a4pB1 HIS 6 H 0.16 0.47 -0.14 -0.55 8.41 8.35 1a4pB1 HIS 6 HA 0.05 0.04 0.43 -0.75 4.63 4.39 1a4pB1 HIS 6 HB2 0.04 0.07 0.17 -0.04 3.26 3.49 1a4pB1 HIS 6 HB3 0.04 0.12 0.20 -0.04 3.20 3.51 1a4pB1 HIS 6 HD2 0.05 0.02 -0.15 -0.04 6.97 6.85 1a4pB1 HIS 6 HE1 0.06 0.02 -0.01 -0.04 7.75 7.78 1a4pB1 ALA 7 H 0.14 0.46 -0.19 -0.55 8.40 8.26 1a4pB1 ALA 7 HA 0.08 0.05 0.41 -0.75 4.34 4.12 1a4pB1 ALA 7 HB3 0.08 0.04 0.08 -0.04 1.41 1.56 1a4pB1 MET 8 H 0.05 0.39 -0.30 -0.55 8.47 8.06 1a4pB1 MET 8 HA 0.11 0.04 0.52 -0.75 4.52 4.44 1a4pB1 MET 8 HB2 0.02 0.13 0.23 -0.04 2.15 2.49 1a4pB1 MET 8 HB3 0.02 -0.06 0.03 -0.04 2.03 1.98 1a4pB1 MET 8 HG2 0.07 -0.04 0.04 -0.04 2.63 2.66 1a4pB1 MET 8 HG3 0.07 0.06 0.06 -0.04 2.56 2.70 1a4pB1 MET 8 HE3 -0.02 -0.00 -0.02 -0.04 2.10 2.02 1a4pB1 GLU 9 H -0.05 0.53 -0.12 -0.55 8.60 8.41 1a4pB1 GLU 9 HA -0.30 -0.03 0.49 -0.75 4.29 3.70 1a4pB1 GLU 9 HB2 -0.12 0.14 0.20 -0.04 2.09 2.27 1a4pB1 GLU 9 HB3 -0.31 -0.04 0.06 -0.04 1.99 1.66 1a4pB1 GLU 9 HG2 -0.23 -0.05 0.03 -0.04 2.34 2.06 1a4pB1 GLU 9 HG3 -0.09 0.08 0.06 -0.04 2.34 2.35 1a4pB1 THR 10 H -0.04 0.40 -0.20 -0.55 8.28 7.89 1a4pB1 THR 10 HA 0.15 0.01 0.30 -0.75 4.39 4.10 1a4pB1 THR 10 HB 0.10 -0.03 0.11 -0.04 4.32 4.46 1a4pB1 THR 10 HG23 -0.05 -0.00 0.07 -0.04 1.22 1.20 1a4pB1 MET 11 H 0.11 0.43 -0.25 -0.55 8.47 8.21 1a4pB1 MET 11 HA 0.25 0.04 0.40 -0.75 4.52 4.46 1a4pB1 MET 11 HB2 0.32 0.10 0.09 -0.04 2.15 2.62 1a4pB1 MET 11 HB3 0.24 -0.07 0.03 -0.04 2.03 2.19 1a4pB1 MET 11 HG2 0.09 -0.04 0.01 -0.04 2.63 2.66 1a4pB1 MET 11 HG3 0.12 0.37 0.17 -0.04 2.56 3.17 1a4pB1 MET 11 HE3 -0.03 0.00 -0.03 -0.04 2.10 2.01 1a4pB1 MET 12 H 0.09 0.47 -0.12 -0.55 8.47 8.37 1a4pB1 MET 12 HA 0.19 -0.02 0.50 -0.75 4.52 4.43 1a4pB1 MET 12 HB2 -0.12 0.03 0.12 -0.04 2.15 2.15 1a4pB1 MET 12 HB3 -0.37 0.11 0.22 -0.04 2.03 1.95 1a4pB1 MET 12 HG2 -0.10 -0.00 -0.11 -0.04 2.63 2.38 1a4pB1 MET 12 HG3 -0.46 -0.06 0.04 -0.04 2.56 2.05 1a4pB1 MET 12 HE3 -0.41 0.00 -0.00 -0.04 2.10 1.64 1a4pB1 PHE 13 H -0.19 0.87 0.05 -0.55 8.34 8.52 1a4pB1 PHE 13 HA 0.16 -0.02 0.31 -0.75 4.62 4.32 1a4pB1 PHE 13 HB2 0.06 0.10 0.07 -0.04 3.15 3.33 1a4pB1 PHE 13 HB3 0.05 -0.04 -0.01 -0.04 3.06 3.02 1a4pB1 PHE 13 HD2 0.03 -0.02 -0.07 -0.04 7.28 7.17 1a4pB1 PHE 13 HE2 -0.02 -0.02 -0.03 -0.04 7.38 7.27 1a4pB1 PHE 13 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.24 1a4pB1 THR 14 H 0.27 0.50 -0.27 -0.55 8.28 8.23 1a4pB1 THR 14 HA 0.23 0.02 0.47 -0.75 4.39 4.34 1a4pB1 THR 14 HB 0.29 0.07 0.16 -0.04 4.32 4.80 1a4pB1 THR 14 HG23 0.21 -0.02 -0.13 -0.04 1.22 1.25 1a4pB1 PHE 15 H 0.36 0.57 -0.07 -0.55 8.34 8.64 1a4pB1 PHE 15 HA -0.39 0.00 0.42 -0.75 4.62 3.90 1a4pB1 PHE 15 HB2 -0.27 -0.01 0.11 -0.04 3.15 2.94 1a4pB1 PHE 15 HB3 0.11 0.18 0.21 -0.04 3.06 3.52 1a4pB1 PHE 15 HD2 -0.94 0.03 -0.11 -0.04 7.28 6.22 1a4pB1 PHE 15 HE2 -0.02 0.08 -0.21 -0.04 7.38 7.19 1a4pB1 PHE 15 HZ 0.11 0.10 -0.05 -0.04 7.32 7.44 1a4pB1 HIS 16 H 0.13 0.42 -0.16 -0.55 8.41 8.27 1a4pB1 HIS 16 HA -0.14 0.01 0.37 -0.75 4.63 4.12 1a4pB1 HIS 16 HB2 0.16 0.08 0.04 -0.04 3.26 3.50 1a4pB1 HIS 16 HB3 0.05 -0.02 -0.01 -0.04 3.20 3.18 1a4pB1 HIS 16 HD2 0.11 0.04 -0.10 -0.04 6.97 6.97 1a4pB1 HIS 16 HE1 0.25 0.01 0.00 -0.04 7.75 7.97 1a4pB1 LYS 17 H 0.09 0.47 -0.24 -0.55 8.42 8.19 1a4pB1 LYS 17 HA -0.10 -0.01 0.42 -0.75 4.32 3.88 1a4pB1 LYS 17 HB2 0.00 0.19 0.22 -0.04 1.87 2.24 1a4pB1 LYS 17 HB3 -0.29 0.05 0.07 -0.04 1.79 1.59 1a4pB1 LYS 17 HG2 -0.30 -0.04 0.04 -0.04 1.46 1.12 1a4pB1 LYS 17 HG3 -0.13 -0.03 0.02 -0.04 1.46 1.28 1a4pB1 LYS 17 HD2 -0.24 0.03 -0.01 -0.04 1.69 1.42 1a4pB1 LYS 17 HD3 -0.97 -0.01 -0.10 -0.04 1.68 0.55 1a4pB1 LYS 17 HE2 -0.17 -0.03 -0.01 -0.04 2.99 2.74 1a4pB1 LYS 17 HE3 -0.08 -0.00 -0.02 -0.04 2.99 2.85 1a4pB1 PHE 18 H 0.06 0.39 -0.17 -0.55 8.34 8.07 1a4pB1 PHE 18 HA -0.11 0.10 0.62 -0.75 4.62 4.47 1a4pB1 PHE 18 HB2 -0.23 0.08 0.07 -0.04 3.15 3.03 1a4pB1 PHE 18 HB3 -0.14 -0.05 0.03 -0.04 3.06 2.85 1a4pB1 PHE 18 HD2 -0.08 0.17 0.03 -0.04 7.28 7.36 1a4pB1 PHE 18 HE2 -0.04 -0.00 -0.08 -0.04 7.38 7.22 1a4pB1 PHE 18 HZ -0.04 0.01 -0.04 -0.04 7.32 7.21 1a4pB1 ALA 19 H -0.27 0.37 -0.10 -0.55 8.40 7.86 1a4pB1 ALA 19 HA -0.28 0.07 0.44 -0.75 4.34 3.82 1a4pB1 ALA 19 HB3 -0.54 -0.07 -0.06 -0.04 1.41 0.69 1a4pB1 GLY 20 H -0.10 0.64 -0.10 -0.55 8.43 8.33 1a4pB1 GLY 20 HA2 -0.08 0.10 0.32 -0.51 4.01 3.84 1a4pB1 GLY 20 HA3 -0.10 0.04 0.43 -0.51 4.01 3.87 1a4pB1 ASP 21 H -0.06 0.13 0.15 -0.55 8.40 8.07 1a4pB1 ASP 21 HA -0.04 0.05 0.28 -0.75 4.63 4.16 1a4pB1 ASP 21 HB2 -0.05 -0.02 0.09 -0.04 2.71 2.69 1a4pB1 ASP 21 HB3 -0.03 0.03 0.01 -0.04 2.70 2.66 1a4pB1 LYS 22 H -0.13 0.08 -0.25 -0.55 8.42 7.57 1a4pB1 LYS 22 HA -0.08 0.03 0.36 -0.75 4.32 3.87 1a4pB1 LYS 22 HB2 -0.69 -0.03 0.06 -0.04 1.87 1.17 1a4pB1 LYS 22 HB3 -0.21 -0.06 0.09 -0.04 1.79 1.57 1a4pB1 LYS 22 HG2 -0.26 -0.05 0.09 -0.04 1.46 1.19 1a4pB1 LYS 22 HG3 -0.45 0.23 0.03 -0.04 1.46 1.24 1a4pB1 LYS 22 HD2 -1.83 -0.08 -0.08 -0.04 1.69 -0.34 1a4pB1 LYS 22 HD3 -0.46 -0.07 0.00 -0.04 1.68 1.10 1a4pB1 LYS 22 HE2 -0.16 -0.17 -0.03 -0.04 2.99 2.58 1a4pB1 LYS 22 HE3 -0.12 -0.09 0.03 -0.04 2.99 2.78 1a4pB1 GLY 23 H -0.08 0.66 -0.48 -0.55 8.43 7.98 1a4pB1 GLY 23 HA2 0.19 -0.03 0.24 -0.51 4.01 3.90 1a4pB1 GLY 23 HA3 0.16 0.01 0.31 -0.51 4.01 3.98 1a4pB1 TYR 24 H -0.36 0.34 -0.18 -0.55 8.29 7.55 1a4pB1 TYR 24 HA 0.23 0.14 0.70 -0.75 4.56 4.88 1a4pB1 TYR 24 HB2 0.10 -0.15 -0.00 -0.04 3.06 2.96 1a4pB1 TYR 24 HB3 0.13 0.05 -0.06 -0.04 2.98 3.07 1a4pB1 TYR 24 HD2 0.05 0.03 -0.32 -0.04 7.15 6.88 1a4pB1 TYR 24 HE2 0.03 -0.01 -0.06 -0.04 6.85 6.77 1a4pB1 LEU 25 H 0.25 0.49 0.31 -0.55 8.37 8.88 1a4pB1 LEU 25 HA -0.05 0.27 1.03 -0.75 4.35 4.85 1a4pB1 LEU 25 HB2 0.10 -0.07 0.08 -0.04 1.64 1.71 1a4pB1 LEU 25 HB3 -0.00 -0.01 -0.07 -0.04 1.64 1.51 1a4pB1 LEU 25 HG -0.34 0.01 -0.16 -0.04 1.64 1.10 1a4pB1 LEU 25 HD13 -0.08 -0.02 -0.10 -0.04 0.93 0.70 1a4pB1 LEU 25 HD23 -0.28 0.05 -0.26 -0.04 0.89 0.36 1a4pB1 THR 26 H 0.06 0.14 0.20 -0.55 8.28 8.13 1a4pB1 THR 26 HA 0.13 0.49 0.82 -0.75 4.39 5.07 1a4pB1 THR 26 HB 0.07 -0.02 0.22 -0.04 4.32 4.55 1a4pB1 THR 26 HG23 0.16 0.07 0.04 -0.04 1.22 1.45 1a4pB1 LYS 27 H 0.05 0.28 0.16 -0.55 8.42 8.36 1a4pB1 LYS 27 HA 0.04 0.09 0.33 -0.75 4.32 4.03 1a4pB1 LYS 27 HB2 0.04 0.06 0.11 -0.04 1.87 2.04 1a4pB1 LYS 27 HB3 0.03 0.03 0.12 -0.04 1.79 1.92 1a4pB1 LYS 27 HG2 0.03 -0.00 -0.17 -0.04 1.46 1.27 1a4pB1 LYS 27 HG3 0.03 -0.01 -0.01 -0.04 1.46 1.44 1a4pB1 LYS 27 HD2 0.02 -0.03 -0.12 -0.04 1.69 1.52 1a4pB1 LYS 27 HD3 0.03 0.04 -0.01 -0.04 1.68 1.69 1a4pB1 LYS 27 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.93 1a4pB1 LYS 27 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.90 1a4pB1 GLU 28 H 0.04 0.12 -0.21 -0.55 8.60 8.00 1a4pB1 GLU 28 HA 0.02 0.10 0.52 -0.75 4.29 4.17 1a4pB1 GLU 28 HB2 0.03 0.00 0.03 -0.04 2.09 2.11 1a4pB1 GLU 28 HB3 0.03 0.07 -0.03 -0.04 1.99 2.02 1a4pB1 GLU 28 HG2 0.03 -0.09 -0.03 -0.04 2.34 2.20 1a4pB1 GLU 28 HG3 0.02 0.07 0.01 -0.04 2.34 2.40 1a4pB1 ASP 29 H 0.03 0.10 -0.21 -0.55 8.40 7.77 1a4pB1 ASP 29 HA 0.05 0.15 0.55 -0.75 4.63 4.63 1a4pB1 ASP 29 HB2 -0.00 -0.06 0.16 -0.04 2.71 2.77 1a4pB1 ASP 29 HB3 0.01 0.15 0.01 -0.04 2.70 2.83 1a4pB1 LEU 30 H 0.01 0.42 -0.22 -0.55 8.37 8.04 1a4pB1 LEU 30 HA -0.03 0.06 0.30 -0.75 4.35 3.92 1a4pB1 LEU 30 HB2 0.05 0.03 -0.05 -0.04 1.64 1.62 1a4pB1 LEU 30 HB3 0.04 0.09 0.09 -0.04 1.64 1.82 1a4pB1 LEU 30 HG 0.06 -0.02 -0.18 -0.04 1.64 1.45 1a4pB1 LEU 30 HD13 0.12 -0.00 -0.03 -0.04 0.93 0.97 1a4pB1 LEU 30 HD23 0.07 0.00 -0.12 -0.04 0.89 0.80 1a4pB1 ARG 31 H 0.02 0.52 -0.06 -0.55 8.46 8.38 1a4pB1 ARG 31 HA 0.03 -0.01 0.31 -0.75 4.34 3.91 1a4pB1 ARG 31 HB2 0.02 0.11 0.17 -0.04 1.90 2.16 1a4pB1 ARG 31 HB3 0.02 0.08 0.11 -0.04 1.80 1.97 1a4pB1 ARG 31 HG2 0.03 -0.02 -0.02 -0.04 1.67 1.62 1a4pB1 ARG 31 HG3 0.03 -0.07 0.04 -0.04 1.67 1.63 1a4pB1 ARG 31 HD2 0.02 0.02 -0.00 -0.04 3.22 3.21 1a4pB1 ARG 31 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.18 1a4pB1 VAL 32 H 0.00 0.52 -0.23 -0.55 8.24 7.99 1a4pB1 VAL 32 HA 0.01 -0.00 0.42 -0.75 4.13 3.80 1a4pB1 VAL 32 HB 0.09 0.13 0.12 -0.04 2.12 2.42 1a4pB1 VAL 32 HG13 0.19 -0.01 -0.06 -0.04 0.97 1.05 1a4pB1 VAL 32 HG23 0.04 0.02 0.07 -0.04 0.95 1.04 1a4pB1 LEU 33 H -0.24 0.49 -0.25 -0.55 8.37 7.83 1a4pB1 LEU 33 HA -1.69 0.04 0.45 -0.75 4.35 2.40 1a4pB1 LEU 33 HB2 -0.55 0.11 0.12 -0.04 1.64 1.27 1a4pB1 LEU 33 HB3 -0.23 0.10 0.16 -0.04 1.64 1.62 1a4pB1 LEU 33 HG -0.88 -0.00 0.01 -0.04 1.64 0.73 1a4pB1 LEU 33 HD13 -0.33 -0.02 -0.08 -0.04 0.93 0.46 1a4pB1 LEU 33 HD23 0.05 -0.02 -0.26 -0.04 0.89 0.62 1a4pB1 MET 34 H -0.07 0.52 -0.10 -0.55 8.47 8.28 1a4pB1 MET 34 HA 0.15 0.01 0.28 -0.75 4.52 4.20 1a4pB1 MET 34 HB2 0.11 0.06 0.05 -0.04 2.15 2.33 1a4pB1 MET 34 HB3 0.24 -0.07 0.01 -0.04 2.03 2.17 1a4pB1 MET 34 HG2 0.04 0.37 0.18 -0.04 2.63 3.17 1a4pB1 MET 34 HG3 0.10 -0.11 -0.06 -0.04 2.56 2.45 1a4pB1 MET 34 HE3 0.14 -0.02 -0.08 -0.04 2.10 2.10 1a4pB1 GLU 35 H -0.00 0.57 -0.05 -0.55 8.60 8.57 1a4pB1 GLU 35 HA 0.06 -0.09 0.31 -0.75 4.29 3.81 1a4pB1 GLU 35 HB2 0.02 0.09 0.08 -0.04 2.09 2.24 1a4pB1 GLU 35 HB3 0.03 -0.03 0.02 -0.04 1.99 1.97 1a4pB1 GLU 35 HG2 0.04 -0.13 0.03 -0.04 2.34 2.24 1a4pB1 GLU 35 HG3 0.03 0.30 0.09 -0.04 2.34 2.72 1a4pB1 LYS 36 H -0.06 0.50 -0.32 -0.55 8.42 7.98 1a4pB1 LYS 36 HA 0.01 0.09 0.70 -0.75 4.32 4.37 1a4pB1 LYS 36 HB2 0.04 0.29 0.18 -0.04 1.87 2.33 1a4pB1 LYS 36 HB3 0.11 -0.02 -0.09 -0.04 1.79 1.76 1a4pB1 LYS 36 HG2 0.17 -0.03 0.00 -0.04 1.46 1.55 1a4pB1 LYS 36 HG3 0.06 -0.02 0.05 -0.04 1.46 1.51 1a4pB1 LYS 36 HD2 0.05 -0.05 -0.11 -0.04 1.69 1.54 1a4pB1 LYS 36 HD3 0.11 0.11 0.02 -0.04 1.68 1.87 1a4pB1 LYS 36 HE2 0.07 -0.03 -0.01 -0.04 2.99 2.97 1a4pB1 LYS 36 HE3 0.08 0.00 -0.01 -0.04 2.99 3.02 1a4pB1 GLU 37 H -0.22 0.57 0.04 -0.55 8.60 8.44 1a4pB1 GLU 37 HA -0.27 0.15 0.83 -0.75 4.29 4.24 1a4pB1 GLU 37 HB2 -0.57 0.07 0.03 -0.04 2.09 1.58 1a4pB1 GLU 37 HB3 -0.89 -0.07 0.02 -0.04 1.99 1.01 1a4pB1 GLU 37 HG2 -0.16 0.02 -0.03 -0.04 2.34 2.12 1a4pB1 GLU 37 HG3 -0.15 -0.07 -0.01 -0.04 2.34 2.06 1a4pB1 PHE 38 H -0.14 0.45 -0.07 -0.55 8.34 8.03 1a4pB1 PHE 38 HA -0.01 0.14 0.65 -0.75 4.62 4.65 1a4pB1 PHE 38 HB2 -0.03 -0.06 0.17 -0.04 3.15 3.20 1a4pB1 PHE 38 HB3 -0.06 -0.05 0.10 -0.04 3.06 3.01 1a4pB1 PHE 38 HD2 -0.10 -0.00 -0.02 -0.04 7.28 7.11 1a4pB1 PHE 38 HE2 -0.09 -0.02 -0.08 -0.04 7.38 7.14 1a4pB1 PHE 38 HZ -0.12 -0.04 -0.07 -0.04 7.32 7.05 1a4pB1 PRO 39 HA 0.07 0.00 0.53 -0.51 4.44 4.53 1a4pB1 PRO 39 HB2 0.04 -0.03 0.05 -0.04 2.28 2.30 1a4pB1 PRO 39 HB3 0.03 0.12 0.15 -0.04 2.02 2.27 1a4pB1 PRO 39 HG2 0.03 -0.02 0.04 -0.04 2.03 2.04 1a4pB1 PRO 39 HG3 0.01 0.08 0.02 -0.04 2.03 2.10 1a4pB1 PRO 39 HD2 0.03 0.14 -0.14 -0.04 3.68 3.67 1a4pB1 PRO 39 HD3 -0.04 0.20 -0.58 -0.04 3.65 3.19 1a4pB1 GLY 40 H 0.07 0.11 0.24 -0.55 8.43 8.30 1a4pB1 GLY 40 HA2 0.03 -0.07 0.36 -0.51 4.01 3.82 1a4pB1 GLY 40 HA3 0.04 0.16 0.40 -0.51 4.01 4.10 1a4pB1 PHE 41 H 0.25 0.72 -0.34 -0.55 8.34 8.42 1a4pB1 PHE 41 HA -0.01 0.08 0.37 -0.75 4.62 4.31 1a4pB1 PHE 41 HB2 0.04 0.07 0.05 -0.04 3.15 3.27 1a4pB1 PHE 41 HB3 0.08 0.02 0.12 -0.04 3.06 3.24 1a4pB1 PHE 41 HD2 -0.04 -0.01 -0.09 -0.04 7.28 7.10 1a4pB1 PHE 41 HE2 -0.07 -0.02 -0.07 -0.04 7.38 7.17 1a4pB1 PHE 41 HZ -0.08 -0.01 -0.06 -0.04 7.32 7.13 1a4pB1 LEU 42 H 0.14 0.12 -0.10 -0.55 8.37 7.98 1a4pB1 LEU 42 HA -0.23 0.10 0.50 -0.75 4.35 3.97 1a4pB1 LEU 42 HB2 0.04 -0.01 0.03 -0.04 1.64 1.66 1a4pB1 LEU 42 HB3 -0.00 0.02 -0.04 -0.04 1.64 1.58 1a4pB1 LEU 42 HG 0.22 0.00 -0.03 -0.04 1.64 1.80 1a4pB1 LEU 42 HD13 0.08 0.01 0.01 -0.04 0.93 0.99 1a4pB1 LEU 42 HD23 0.07 -0.02 -0.07 -0.04 0.89 0.84 1a4pB1 GLU 43 H -0.00 -0.04 -0.25 -0.55 8.60 7.77 1a4pB1 GLU 43 HA -0.03 0.07 0.29 -0.75 4.29 3.86 1a4pB1 GLU 43 HB2 0.00 -0.03 0.09 -0.04 2.09 2.11 1a4pB1 GLU 43 HB3 -0.01 0.06 0.02 -0.04 1.99 2.02 1a4pB1 GLU 43 HG2 0.01 0.05 0.04 -0.04 2.34 2.39 1a4pB1 GLU 43 HG3 0.01 -0.00 0.01 -0.04 2.34 2.32 1a4pB1 ASN 44 H -0.07 0.48 -0.25 -0.55 8.53 8.14 1a4pB1 ASN 44 HA -0.05 0.12 0.55 -0.75 4.76 4.63 1a4pB1 ASN 44 HB2 -0.08 0.10 0.03 -0.04 2.88 2.89 1a4pB1 ASN 44 HB3 -0.05 -0.06 0.11 -0.04 2.79 2.75 1a4pB1 ASN 44 HD21 -0.00 -0.07 0.00 -0.04 7.03 6.92 1a4pB1 ASN 44 HD22 -0.01 0.11 -0.01 -0.04 7.74 7.78 1a4pB1 GLN 45 H -0.14 0.35 -0.46 -0.55 8.47 7.68 1a4pB1 GLN 45 HA -0.13 0.03 0.50 -0.75 4.36 4.00 1a4pB1 GLN 45 HB2 -0.24 0.14 0.16 -0.04 2.15 2.17 1a4pB1 GLN 45 HB3 -0.12 0.08 0.02 -0.04 2.02 1.96 1a4pB1 GLN 45 HG2 -0.11 -0.18 0.12 -0.04 2.40 2.20 1a4pB1 GLN 45 HG3 -0.15 0.03 0.13 -0.04 2.39 2.36 1a4pB1 GLN 45 HE21 -0.90 -0.07 -0.02 -0.04 6.97 5.94 1a4pB1 GLN 45 HE22 -0.54 0.17 0.05 -0.04 7.69 7.33 1a4pB1 LYS 46 H -0.06 0.05 0.17 -0.55 8.42 8.02 1a4pB1 LYS 46 HA -0.04 0.14 0.44 -0.75 4.32 4.11 1a4pB1 LYS 46 HB2 -0.03 0.04 0.14 -0.04 1.87 1.97 1a4pB1 LYS 46 HB3 -0.03 -0.10 0.15 -0.04 1.79 1.76 1a4pB1 LYS 46 HG2 -0.02 -0.04 -0.03 -0.04 1.46 1.33 1a4pB1 LYS 46 HG3 -0.02 0.01 -0.07 -0.04 1.46 1.34 1a4pB1 LYS 46 HD2 -0.02 0.05 0.05 -0.04 1.69 1.73 1a4pB1 LYS 46 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.64 1a4pB1 LYS 46 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 1a4pB1 LYS 46 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.95 1a4pB1 ASP 47 H -0.05 0.00 -0.05 -0.55 8.40 7.76 1a4pB1 ASP 47 HA -0.02 0.22 0.66 -0.75 4.63 4.73 1a4pB1 ASP 47 HB2 -0.02 0.06 0.05 -0.04 2.71 2.75 1a4pB1 ASP 47 HB3 -0.03 -0.03 0.12 -0.04 2.70 2.71 1a4pB1 PRO 48 HA -0.02 0.20 0.46 -0.51 4.44 4.57 1a4pB1 PRO 48 HB2 -0.01 -0.02 0.06 -0.04 2.28 2.26 1a4pB1 PRO 48 HB3 -0.02 0.13 0.08 -0.04 2.02 2.17 1a4pB1 PRO 48 HG2 -0.01 -0.02 0.07 -0.04 2.03 2.04 1a4pB1 PRO 48 HG3 -0.01 0.12 0.10 -0.04 2.03 2.20 1a4pB1 PRO 48 HD2 -0.01 -0.02 0.23 -0.04 3.68 3.84 1a4pB1 PRO 48 HD3 -0.02 0.49 0.41 -0.04 3.65 4.49 1a4pB1 LEU 49 H -0.01 0.13 -0.30 -0.55 8.37 7.64 1a4pB1 LEU 49 HA -0.00 0.19 0.80 -0.75 4.35 4.59 1a4pB1 LEU 49 HB2 -0.00 0.04 0.04 -0.04 1.64 1.68 1a4pB1 LEU 49 HB3 0.00 -0.05 0.15 -0.04 1.64 1.70 1a4pB1 LEU 49 HG -0.00 0.01 -0.13 -0.04 1.64 1.47 1a4pB1 LEU 49 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 1a4pB1 LEU 49 HD23 0.00 0.05 -0.07 -0.04 0.89 0.83 1a4pB1 ALA 50 H -0.02 0.49 -0.44 -0.55 8.40 7.88 1a4pB1 ALA 50 HA -0.01 0.03 0.33 -0.75 4.34 3.93 1a4pB1 ALA 50 HB3 -0.04 0.04 0.08 -0.04 1.41 1.45 1a4pB1 VAL 51 H 0.01 0.22 -0.26 -0.55 8.24 7.67 1a4pB1 VAL 51 HA 0.05 0.05 0.35 -0.75 4.13 3.83 1a4pB1 VAL 51 HB 0.04 0.05 0.06 -0.04 2.12 2.23 1a4pB1 VAL 51 HG13 0.02 0.02 -0.05 -0.04 0.97 0.92 1a4pB1 VAL 51 HG23 0.05 -0.00 -0.02 -0.04 0.95 0.93 1a4pB1 ASP 52 H 0.01 0.37 -0.34 -0.55 8.40 7.90 1a4pB1 ASP 52 HA 0.02 -0.01 0.37 -0.75 4.63 4.26 1a4pB1 ASP 52 HB2 0.01 0.16 0.08 -0.04 2.71 2.92 1a4pB1 ASP 52 HB3 0.01 -0.01 0.00 -0.04 2.70 2.66 1a4pB1 LYS 53 H 0.01 0.33 -0.11 -0.55 8.42 8.10 1a4pB1 LYS 53 HA 0.01 0.07 0.54 -0.75 4.32 4.19 1a4pB1 LYS 53 HB2 0.01 0.10 0.18 -0.04 1.87 2.11 1a4pB1 LYS 53 HB3 0.01 0.00 0.04 -0.04 1.79 1.80 1a4pB1 LYS 53 HG2 0.00 0.01 0.01 -0.04 1.46 1.44 1a4pB1 LYS 53 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 1a4pB1 LYS 53 HD2 0.00 -0.04 -0.09 -0.04 1.69 1.53 1a4pB1 LYS 53 HD3 0.00 0.05 -0.04 -0.04 1.68 1.65 1a4pB1 LYS 53 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.90 1a4pB1 LYS 53 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 1a4pB1 ILE 54 H 0.03 0.44 -0.14 -0.55 8.25 8.04 1a4pB1 ILE 54 HA 0.03 0.05 0.36 -0.75 4.18 3.87 1a4pB1 ILE 54 HB 0.05 0.06 0.12 -0.04 1.89 2.08 1a4pB1 ILE 54 HG12 0.06 0.01 -0.03 -0.04 1.49 1.49 1a4pB1 ILE 54 HG13 0.05 0.07 -0.01 -0.04 1.21 1.28 1a4pB1 ILE 54 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.76 1a4pB1 ILE 54 HD13 0.15 -0.02 -0.11 -0.04 0.88 0.86 1a4pB1 MET 55 H 0.03 0.67 -0.06 -0.55 8.47 8.56 1a4pB1 MET 55 HA 0.04 -0.02 0.35 -0.75 4.52 4.14 1a4pB1 MET 55 HB2 0.03 0.05 0.11 -0.04 2.15 2.30 1a4pB1 MET 55 HB3 0.03 0.13 0.13 -0.04 2.03 2.28 1a4pB1 MET 55 HG2 0.03 -0.05 -0.02 -0.04 2.63 2.55 1a4pB1 MET 55 HG3 0.03 0.00 -0.15 -0.04 2.56 2.40 1a4pB1 MET 55 HE3 0.05 0.01 -0.24 -0.04 2.10 1.88 1a4pB1 LYS 56 H 0.02 0.45 -0.34 -0.55 8.42 7.99 1a4pB1 LYS 56 HA 0.02 -0.01 0.39 -0.75 4.32 3.97 1a4pB1 LYS 56 HB2 0.01 0.16 0.20 -0.04 1.87 2.20 1a4pB1 LYS 56 HB3 0.01 0.16 0.14 -0.04 1.79 2.07 1a4pB1 LYS 56 HG2 0.01 0.00 -0.00 -0.04 1.46 1.43 1a4pB1 LYS 56 HG3 0.01 -0.04 0.04 -0.04 1.46 1.42 1a4pB1 LYS 56 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.61 1a4pB1 LYS 56 HD3 0.01 0.04 -0.02 -0.04 1.68 1.66 1a4pB1 LYS 56 HE2 0.01 0.01 -0.07 -0.04 2.99 2.90 1a4pB1 LYS 56 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 1a4pB1 ASP 57 H 0.02 0.38 -0.16 -0.55 8.40 8.09 1a4pB1 ASP 57 HA 0.01 0.07 0.51 -0.75 4.63 4.47 1a4pB1 ASP 57 HB2 0.01 0.05 0.07 -0.04 2.71 2.80 1a4pB1 ASP 57 HB3 0.00 -0.05 0.04 -0.04 2.70 2.65 1a4pB1 LEU 58 H 0.02 0.37 -0.31 -0.55 8.37 7.91 1a4pB1 LEU 58 HA 0.02 0.12 0.76 -0.75 4.35 4.50 1a4pB1 LEU 58 HB2 0.05 0.05 0.03 -0.04 1.64 1.73 1a4pB1 LEU 58 HB3 0.06 -0.15 0.00 -0.04 1.64 1.51 1a4pB1 LEU 58 HG 0.02 0.21 -0.01 -0.04 1.64 1.82 1a4pB1 LEU 58 HD13 0.06 -0.05 -0.13 -0.04 0.93 0.77 1a4pB1 LEU 58 HD23 -0.00 0.01 -0.10 -0.04 0.89 0.76 1a4pB1 ASP 59 H 0.02 0.54 -0.17 -0.55 8.40 8.25 1a4pB1 ASP 59 HA 0.03 0.11 0.91 -0.75 4.63 4.92 1a4pB1 ASP 59 HB2 0.03 0.02 -0.03 -0.04 2.71 2.69 1a4pB1 ASP 59 HB3 0.02 0.19 0.18 -0.04 2.70 3.05 1a4pB1 GLN 60 H 0.02 0.23 -0.07 -0.55 8.47 8.10 1a4pB1 GLN 60 HA 0.01 0.19 0.37 -0.75 4.36 4.18 1a4pB1 GLN 60 HB2 0.01 0.03 0.03 -0.04 2.15 2.18 1a4pB1 GLN 60 HB3 0.01 0.08 0.09 -0.04 2.02 2.15 1a4pB1 GLN 60 HG2 0.01 -0.28 0.15 -0.04 2.40 2.24 1a4pB1 GLN 60 HG3 0.01 0.03 0.02 -0.04 2.39 2.41 1a4pB1 GLN 60 HE21 0.02 -0.04 0.06 -0.04 6.97 6.97 1a4pB1 GLN 60 HE22 0.02 -0.00 0.04 -0.04 7.69 7.71 1a4pB1 CYS 61 H 0.01 0.03 -0.09 -0.55 8.50 7.91 1a4pB1 CYS 61 HA 0.00 0.18 0.47 -0.75 4.58 4.47 1a4pB1 CYS 61 HB2 -0.01 -0.08 0.03 -0.04 2.97 2.88 1a4pB1 CYS 61 HB3 -0.01 0.06 0.08 -0.04 2.97 3.06 1a4pB1 ARG 62 H 0.00 0.30 -0.59 -0.55 8.46 7.62 1a4pB1 ARG 62 HA 0.00 0.01 0.32 -0.75 4.34 3.92 1a4pB1 ARG 62 HB2 0.00 0.09 0.31 -0.04 1.90 2.26 1a4pB1 ARG 62 HB3 0.00 -0.07 0.16 -0.04 1.80 1.86 1a4pB1 ARG 62 HG2 0.00 -0.03 0.01 -0.04 1.67 1.61 1a4pB1 ARG 62 HG3 0.00 0.17 -0.26 -0.04 1.67 1.54 1a4pB1 ARG 62 HD2 0.00 0.03 -0.00 -0.04 3.22 3.21 1a4pB1 ARG 62 HD3 0.00 -0.06 0.01 -0.04 3.22 3.13 1a4pB1 ASP 63 H -0.01 -0.03 -0.13 -0.55 8.40 7.69 1a4pB1 ASP 63 HA -0.02 0.30 0.86 -0.75 4.63 5.02 1a4pB1 ASP 63 HB2 -0.05 0.02 0.12 -0.04 2.71 2.76 1a4pB1 ASP 63 HB3 -0.03 0.13 -0.10 -0.04 2.70 2.67 1a4pB1 GLY 64 H -0.00 0.03 -0.08 -0.55 8.43 7.84 1a4pB1 GLY 64 HA2 0.02 0.00 0.27 -0.51 4.01 3.79 1a4pB1 GLY 64 HA3 0.01 0.09 0.36 -0.51 4.01 3.96 1a4pB1 LYS 65 H -0.02 0.00 -0.21 -0.55 8.42 7.64 1a4pB1 LYS 65 HA 0.07 0.26 0.88 -0.75 4.32 4.77 1a4pB1 LYS 65 HB2 -0.16 -0.09 -0.05 -0.04 1.87 1.53 1a4pB1 LYS 65 HB3 -0.34 0.02 -0.09 -0.04 1.79 1.33 1a4pB1 LYS 65 HG2 -0.28 0.09 -0.33 -0.04 1.46 0.90 1a4pB1 LYS 65 HG3 -0.22 0.18 -0.31 -0.04 1.46 1.07 1a4pB1 LYS 65 HD2 -1.05 -0.02 -0.09 -0.04 1.69 0.49 1a4pB1 LYS 65 HD3 -1.75 0.01 -0.09 -0.04 1.68 -0.19 1a4pB1 LYS 65 HE2 -0.29 -0.01 -0.04 -0.04 2.99 2.62 1a4pB1 LYS 65 HE3 -0.21 0.05 -0.03 -0.04 2.99 2.75 1a4pB1 VAL 66 H 0.19 0.67 0.30 -0.55 8.24 8.84 1a4pB1 VAL 66 HA 0.12 0.15 0.96 -0.75 4.13 4.60 1a4pB1 VAL 66 HB 0.15 0.02 0.11 -0.04 2.12 2.36 1a4pB1 VAL 66 HG13 0.21 -0.00 -0.13 -0.04 0.97 1.00 1a4pB1 VAL 66 HG23 0.09 0.00 -0.26 -0.04 0.95 0.74 1a4pB1 GLY 67 H 0.13 0.13 0.16 -0.55 8.43 8.31 1a4pB1 GLY 67 HA2 0.35 0.28 0.74 -0.51 4.01 4.88 1a4pB1 GLY 67 HA3 0.15 0.03 0.38 -0.51 4.01 4.05 1a4pB1 PHE 68 H -0.02 0.26 0.17 -0.55 8.34 8.20 1a4pB1 PHE 68 HA -0.85 0.10 0.38 -0.75 4.62 3.49 1a4pB1 PHE 68 HB2 -0.69 0.10 0.15 -0.04 3.15 2.67 1a4pB1 PHE 68 HB3 -0.22 -0.02 0.14 -0.04 3.06 2.91 1a4pB1 PHE 68 HD2 -0.77 -0.00 -0.04 -0.04 7.28 6.42 1a4pB1 PHE 68 HE2 0.02 0.08 -0.02 -0.04 7.38 7.42 1a4pB1 PHE 68 HZ 0.20 0.02 -0.10 -0.04 7.32 7.40 1a4pB1 GLN 69 H 0.06 0.12 -0.04 -0.55 8.47 8.07 1a4pB1 GLN 69 HA -0.05 0.08 0.43 -0.75 4.36 4.06 1a4pB1 GLN 69 HB2 0.03 0.04 0.11 -0.04 2.15 2.30 1a4pB1 GLN 69 HB3 0.03 -0.04 0.13 -0.04 2.02 2.09 1a4pB1 GLN 69 HG2 0.01 0.02 -0.09 -0.04 2.40 2.30 1a4pB1 GLN 69 HG3 -0.00 0.00 -0.01 -0.04 2.39 2.34 1a4pB1 GLN 69 HE21 -0.00 0.03 0.00 -0.04 6.97 6.96 1a4pB1 GLN 69 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 1a4pB1 SER 70 H 0.02 0.07 -0.21 -0.55 8.46 7.80 1a4pB1 SER 70 HA 0.01 0.07 0.48 -0.75 4.49 4.29 1a4pB1 SER 70 HB2 0.07 -0.06 0.20 -0.04 3.95 4.12 1a4pB1 SER 70 HB3 0.07 0.04 0.06 -0.04 3.93 4.05 1a4pB1 PHE 71 H 0.09 0.44 -0.15 -0.55 8.34 8.16 1a4pB1 PHE 71 HA -0.04 0.00 0.34 -0.75 4.62 4.17 1a4pB1 PHE 71 HB2 0.13 0.01 -0.00 -0.04 3.15 3.24 1a4pB1 PHE 71 HB3 -0.37 0.12 0.16 -0.04 3.06 2.93 1a4pB1 PHE 71 HD2 -0.22 -0.01 -0.03 -0.04 7.28 6.98 1a4pB1 PHE 71 HE2 0.09 0.07 -0.04 -0.04 7.38 7.47 1a4pB1 PHE 71 HZ 0.07 0.03 -0.07 -0.04 7.32 7.31 1a4pB1 PHE 72 H -0.20 0.61 -0.16 -0.55 8.34 8.03 1a4pB1 PHE 72 HA -0.56 -0.03 0.40 -0.75 4.62 3.68 1a4pB1 PHE 72 HB2 -0.56 0.08 0.12 -0.04 3.15 2.75 1a4pB1 PHE 72 HB3 -0.24 0.06 0.11 -0.04 3.06 2.95 1a4pB1 PHE 72 HD2 -0.36 0.02 -0.07 -0.04 7.28 6.83 1a4pB1 PHE 72 HE2 -0.03 0.01 -0.02 -0.04 7.38 7.30 1a4pB1 PHE 72 HZ -0.04 0.01 -0.02 -0.04 7.32 7.24 1a4pB1 SER 73 H -0.06 0.44 -0.15 -0.55 8.46 8.14 1a4pB1 SER 73 HA -0.07 -0.02 0.40 -0.75 4.49 4.05 1a4pB1 SER 73 HB2 -0.03 -0.04 0.12 -0.04 3.95 3.95 1a4pB1 SER 73 HB3 -0.02 0.04 0.15 -0.04 3.93 4.07 1a4pB1 LEU 74 H -0.23 0.46 -0.33 -0.55 8.37 7.72 1a4pB1 LEU 74 HA -0.16 0.03 0.46 -0.75 4.35 3.93 1a4pB1 LEU 74 HB2 -0.08 -0.01 0.08 -0.04 1.64 1.58 1a4pB1 LEU 74 HB3 -0.22 0.22 0.19 -0.04 1.64 1.80 1a4pB1 LEU 74 HG -0.28 0.00 -0.29 -0.04 1.64 1.03 1a4pB1 LEU 74 HD13 -0.15 -0.02 0.01 -0.04 0.93 0.73 1a4pB1 LEU 74 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 1a4pB1 ILE 75 H -0.62 0.44 0.02 -0.55 8.25 7.53 1a4pB1 ILE 75 HA -0.45 0.02 0.42 -0.75 4.18 3.42 1a4pB1 ILE 75 HB -1.09 0.09 0.15 -0.04 1.89 1.00 1a4pB1 ILE 75 HG12 -1.32 0.23 0.04 -0.04 1.49 0.39 1a4pB1 ILE 75 HG13 -1.04 -0.02 -0.03 -0.04 1.21 0.08 1a4pB1 ILE 75 HG23 -0.43 -0.01 -0.06 -0.04 0.93 0.39 1a4pB1 ILE 75 HD13 -0.26 -0.01 -0.07 -0.04 0.88 0.50 1a4pB1 ALA 76 H -0.42 0.63 -0.13 -0.55 8.40 7.93 1a4pB1 ALA 76 HA -0.18 -0.00 0.40 -0.75 4.34 3.81 1a4pB1 ALA 76 HB3 -0.07 0.04 0.08 -0.04 1.41 1.41 1a4pB1 GLY 77 H -0.18 0.54 -0.12 -0.55 8.43 8.13 1a4pB1 GLY 77 HA2 -0.09 -0.01 0.38 -0.51 4.01 3.78 1a4pB1 GLY 77 HA3 -0.12 0.09 0.33 -0.51 4.01 3.80 1a4pB1 LEU 78 H -0.28 0.46 -0.18 -0.55 8.37 7.82 1a4pB1 LEU 78 HA -0.24 0.02 0.50 -0.75 4.35 3.88 1a4pB1 LEU 78 HB2 -0.45 0.09 0.14 -0.04 1.64 1.37 1a4pB1 LEU 78 HB3 -0.51 -0.02 -0.01 -0.04 1.64 1.06 1a4pB1 LEU 78 HG -0.46 0.12 0.04 -0.04 1.64 1.30 1a4pB1 LEU 78 HD13 -1.13 -0.02 -0.07 -0.04 0.93 -0.33 1a4pB1 LEU 78 HD23 -0.77 -0.01 -0.03 -0.04 0.89 0.03 1a4pB1 THR 79 H -0.20 0.62 -0.04 -0.55 8.28 8.11 1a4pB1 THR 79 HA -0.10 0.03 0.48 -0.75 4.39 4.05 1a4pB1 THR 79 HB -0.11 0.03 0.16 -0.04 4.32 4.37 1a4pB1 THR 79 HG23 -0.05 -0.02 -0.03 -0.04 1.22 1.07 1a4pB1 ILE 80 H -0.08 0.68 -0.06 -0.55 8.25 8.24 1a4pB1 ILE 80 HA -0.01 -0.00 0.45 -0.75 4.18 3.86 1a4pB1 ILE 80 HB -0.04 0.11 0.17 -0.04 1.89 2.08 1a4pB1 ILE 80 HG12 -0.01 -0.05 0.02 -0.04 1.49 1.41 1a4pB1 ILE 80 HG13 -0.04 0.02 0.08 -0.04 1.21 1.23 1a4pB1 ILE 80 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.80 1a4pB1 ILE 80 HD13 -0.03 -0.02 -0.07 -0.04 0.88 0.72 1a4pB1 ALA 81 H -0.05 0.54 -0.11 -0.55 8.40 8.24 1a4pB1 ALA 81 HA 0.02 -0.02 0.35 -0.75 4.34 3.94 1a4pB1 ALA 81 HB3 -0.02 0.03 0.12 -0.04 1.41 1.49 1a4pB1 CYS 82 H -0.04 0.59 -0.19 -0.55 8.50 8.31 1a4pB1 CYS 82 HA 0.05 -0.01 0.42 -0.75 4.58 4.29 1a4pB1 CYS 82 HB2 -0.04 0.12 0.20 -0.04 2.97 3.22 1a4pB1 CYS 82 HB3 0.00 0.00 0.02 -0.04 2.97 2.95 1a4pB1 ASN 83 H 0.03 0.52 -0.23 -0.55 8.53 8.31 1a4pB1 ASN 83 HA 0.10 0.01 0.51 -0.75 4.76 4.63 1a4pB1 ASN 83 HB2 0.02 0.00 0.12 -0.04 2.88 2.98 1a4pB1 ASN 83 HB3 0.04 0.08 0.21 -0.04 2.79 3.07 1a4pB1 ASN 83 HD21 0.12 -0.02 -0.01 -0.04 7.03 7.09 1a4pB1 ASN 83 HD22 0.03 0.00 0.04 -0.04 7.74 7.77 1a4pB1 ASP 84 H 0.08 0.69 0.03 -0.55 8.40 8.64 1a4pB1 ASP 84 HA 0.06 -0.01 0.36 -0.75 4.63 4.28 1a4pB1 ASP 84 HB2 0.07 0.10 0.16 -0.04 2.71 3.00 1a4pB1 ASP 84 HB3 0.04 -0.05 0.04 -0.04 2.70 2.69 1a4pB1 TYR 85 H 0.24 0.52 -0.14 -0.55 8.29 8.37 1a4pB1 TYR 85 HA 0.13 0.01 0.41 -0.75 4.56 4.36 1a4pB1 TYR 85 HB2 0.10 0.02 0.10 -0.04 3.06 3.24 1a4pB1 TYR 85 HB3 0.12 0.13 0.13 -0.04 2.98 3.33 1a4pB1 TYR 85 HD2 0.15 0.02 -0.12 -0.04 7.15 7.16 1a4pB1 TYR 85 HE2 -0.06 -0.00 -0.05 -0.04 6.85 6.70 1a4pB1 PHE 86 H 0.40 0.56 -0.12 -0.55 8.34 8.63 1a4pB1 PHE 86 HA 0.11 -0.02 0.50 -0.75 4.62 4.45 1a4pB1 PHE 86 HB2 0.14 -0.04 0.13 -0.04 3.15 3.34 1a4pB1 PHE 86 HB3 0.09 0.17 0.22 -0.04 3.06 3.50 1a4pB1 PHE 86 HD2 0.05 0.00 -0.04 -0.04 7.28 7.25 1a4pB1 PHE 86 HE2 0.02 -0.04 -0.04 -0.04 7.38 7.28 1a4pB1 PHE 86 HZ 0.02 -0.05 -0.05 -0.04 7.32 7.20 1a4pB1 VAL 87 H 0.12 0.46 -0.18 -0.55 8.24 8.09 1a4pB1 VAL 87 HA -0.25 0.10 0.42 -0.75 4.13 3.65 1a4pB1 VAL 87 HB 0.02 0.07 0.16 -0.04 2.12 2.33 1a4pB1 VAL 87 HG13 -0.05 -0.02 -0.11 -0.04 0.97 0.75 1a4pB1 VAL 87 HG23 0.14 0.00 -0.00 -0.04 0.95 1.04 1a4pB1 VAL 88 H -0.15 0.49 -0.03 -0.55 8.24 8.00 1a4pB1 VAL 88 HA -0.24 -0.01 0.43 -0.75 4.13 3.56 1a4pB1 VAL 88 HB -0.43 0.13 0.23 -0.04 2.12 2.00 1a4pB1 VAL 88 HG13 -0.83 -0.02 -0.12 -0.04 0.97 -0.05 1a4pB1 VAL 88 HG23 -0.14 -0.02 0.07 -0.04 0.95 0.82 1a4pB1 HIS 89 H -0.38 0.48 -0.11 -0.55 8.41 7.85 1a4pB1 HIS 89 HA -0.18 0.22 1.19 -0.75 4.63 5.10 1a4pB1 HIS 89 HB2 -0.44 0.03 -0.04 -0.04 3.26 2.77 1a4pB1 HIS 89 HB3 -0.20 -0.06 0.06 -0.04 3.20 2.95 1a4pB1 HIS 89 HD2 -0.14 -0.01 -0.03 -0.04 6.97 6.75 1a4pB1 HIS 89 HE1 -0.20 -0.05 0.00 -0.04 7.75 7.46 1a4pB1 MET 90 H -0.30 0.81 0.13 -0.55 8.47 8.56 1a4pB1 MET 90 HA -0.09 0.11 0.89 -0.75 4.52 4.68 1a4pB1 MET 90 HB2 -0.50 0.11 0.19 -0.04 2.15 1.92 1a4pB1 MET 90 HB3 -0.05 -0.08 0.20 -0.04 2.03 2.06 1a4pB1 MET 90 HG2 0.12 -0.03 0.02 -0.04 2.63 2.70 1a4pB1 MET 90 HG3 0.07 -0.04 -0.21 -0.04 2.56 2.34 1a4pB1 MET 90 HE3 0.31 -0.01 0.02 -0.04 2.10 2.37 1a4pB1 LYS 91 H -0.26 0.11 -0.47 -0.55 8.42 7.25 1a4pB1 LYS 91 HA -0.17 0.08 0.14 -0.75 4.32 3.62 1a4pB1 LYS 91 HB2 -0.10 0.21 -0.16 -0.04 1.87 1.78 1a4pB1 LYS 91 HB3 -0.09 -0.07 0.06 -0.04 1.79 1.65 1a4pB1 LYS 91 HG2 -0.08 -0.02 -0.05 -0.04 1.46 1.27 1a4pB1 LYS 91 HG3 -0.10 0.06 -0.27 -0.04 1.46 1.12 1a4pB1 LYS 91 HD2 -0.04 -0.03 -0.06 -0.04 1.69 1.52 1a4pB1 LYS 91 HD3 -0.04 -0.04 -0.04 -0.04 1.68 1.51 1a4pB1 LYS 91 HE2 -0.03 -0.04 -0.04 -0.04 2.99 2.84 1a4pB1 LYS 91 HE3 -0.05 0.12 -0.14 -0.04 2.99 2.88